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 3gu2_1_A DATA FIRST_RESID 92 DATA SEQUENCE SGLVPRGSHM TAQTVTGAVA AAQLGATLPH EHVIFGYPGY AGDVTLGPFD DATA SEQUENCE HAAALASCTE TARALLARGI QTVVDATPND CGRNPAFLRE VSEATGLQIL DATA SEQUENCE CATGFLYEXX GATTYFKFRA SLGDAESEIY EMMRTEVTEG IAGTGIRAGV DATA SEQUENCE IXLASSRDAI TPYEQLFFRA AARVQRETGV PIITHTQEGQ QGPQQAELLT DATA SEQUENCE SLGADPARIM IGHMDGNTDP AYHRETLRHG VSIAFDRIGL QGMVGTPTDA DATA SEQUENCE ERLSVLTTLL GEGYADRLLL SHDSIWHWLG RPPAIPEAAL PAVKDWHPLH DATA SEQUENCE ISDDILPDLR RRGITEEQVG QMTVGNPARL FG 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 92 S HA 0.000 nan 4.470 nan 0.000 0.327 92 S C 0.000 174.598 174.600 -0.004 0.000 1.055 92 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 92 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 93 G N 1.672 110.470 108.800 -0.003 0.000 2.936 93 G HA2 0.056 4.018 3.960 0.005 0.000 0.237 93 G HA3 0.056 4.018 3.960 0.005 0.000 0.237 93 G C -0.776 174.125 174.900 0.001 0.000 1.403 93 G CA 0.027 45.127 45.100 -0.001 0.000 1.011 93 G HN 1.725 nan 8.290 nan 0.000 0.568 94 L N 2.073 123.298 121.223 0.004 0.000 2.360 94 L HA 0.677 5.020 4.340 0.005 0.000 0.265 94 L C 0.786 177.656 176.870 -0.000 0.000 1.066 94 L CA -0.576 54.267 54.840 0.005 0.000 0.929 94 L CB 0.603 42.669 42.059 0.011 0.000 1.306 94 L HN 1.275 nan 8.230 nan 0.000 0.434 95 V N 2.988 122.899 119.914 -0.004 0.000 2.904 95 V HA 0.681 4.804 4.120 0.005 0.000 0.305 95 V C -2.101 173.989 176.094 -0.005 0.000 1.067 95 V CA -1.784 60.511 62.300 -0.009 0.000 1.044 95 V CB 0.065 31.879 31.823 -0.015 0.000 1.050 95 V HN 0.619 nan 8.190 nan 0.000 0.475 96 P HA 0.212 nan 4.420 nan 0.000 0.266 96 P C -0.007 177.301 177.300 0.013 0.000 1.195 96 P CA -0.141 62.966 63.100 0.011 0.000 0.768 96 P CB 0.417 32.139 31.700 0.037 0.000 0.838 97 R N 2.180 122.691 120.500 0.019 0.000 3.213 97 R HA 0.414 4.756 4.340 0.005 0.000 0.188 97 R C 0.591 176.909 176.300 0.030 0.000 0.931 97 R CA -0.313 55.798 56.100 0.019 0.000 1.218 97 R CB -0.922 29.389 30.300 0.018 0.000 0.742 97 R HN 0.411 nan 8.270 nan 0.000 0.484 98 G N -1.123 107.694 108.800 0.028 0.000 2.476 98 G HA2 0.393 4.356 3.960 0.005 0.000 0.269 98 G HA3 0.393 4.356 3.960 0.005 0.000 0.269 98 G C -0.925 174.004 174.900 0.048 0.000 1.195 98 G CA -0.339 44.782 45.100 0.035 0.000 0.843 98 G HN 0.616 nan 8.290 nan 0.000 0.545 99 S N 0.197 115.934 115.700 0.061 0.000 3.336 99 S HA -0.137 4.336 4.470 0.005 0.000 0.759 99 S C -0.546 174.116 174.600 0.103 0.000 0.608 99 S CA 0.158 58.397 58.200 0.064 0.000 1.491 99 S CB -1.270 61.954 63.200 0.039 0.000 0.999 99 S HN 1.134 nan 8.310 nan 0.000 0.929 100 H N 3.079 122.152 119.070 0.006 0.000 2.928 100 H HA 0.800 5.358 4.556 0.005 0.000 0.371 100 H C -0.865 174.469 175.328 0.009 0.000 1.186 100 H CA -0.888 55.163 56.048 0.006 0.000 1.134 100 H CB 1.771 31.536 29.762 0.004 0.000 1.824 100 H HN 0.646 nan 8.280 nan 0.000 0.554 101 M N 2.767 121.992 119.600 -0.625 0.000 2.322 101 M HA 0.136 4.619 4.480 0.005 0.000 0.286 101 M C -0.721 175.339 176.300 -0.401 0.000 1.111 101 M CA -0.617 54.508 55.300 -0.291 0.000 0.941 101 M CB 1.886 34.368 32.600 -0.197 0.000 1.671 101 M HN 0.722 nan 8.290 nan 0.000 0.470 102 T N 3.175 117.708 114.554 -0.035 0.000 2.866 102 T HA 0.323 4.676 4.350 0.005 0.000 0.293 102 T C 0.475 175.176 174.700 0.000 0.000 1.005 102 T CA 0.214 62.362 62.100 0.081 0.000 1.162 102 T CB 0.080 69.005 68.868 0.094 0.000 0.968 102 T HN 0.810 nan 8.240 nan 0.000 0.530 103 A N 4.565 127.412 122.820 0.045 0.000 2.591 103 A HA 0.156 4.479 4.320 0.005 0.000 0.244 103 A C 0.458 178.054 177.584 0.020 0.000 1.031 103 A CA 0.117 52.178 52.037 0.041 0.000 0.767 103 A CB -0.228 18.830 19.000 0.096 0.000 0.942 103 A HN 0.911 nan 8.150 nan 0.000 0.514 104 Q N 1.546 121.348 119.800 0.002 0.000 2.307 104 Q HA 0.562 4.905 4.340 0.005 0.000 0.262 104 Q C 0.234 176.224 176.000 -0.017 0.000 0.961 104 Q CA 0.212 56.010 55.803 -0.008 0.000 0.882 104 Q CB 1.357 30.084 28.738 -0.017 0.000 1.264 104 Q HN 0.895 nan 8.270 nan 0.000 0.446 105 T N -1.389 113.152 114.554 -0.021 0.000 2.927 105 T HA 0.389 4.741 4.350 0.005 0.000 0.286 105 T C 1.008 175.687 174.700 -0.035 0.000 1.040 105 T CA -0.232 61.847 62.100 -0.036 0.000 1.010 105 T CB 0.685 69.532 68.868 -0.034 0.000 1.177 105 T HN 0.502 nan 8.240 nan 0.000 0.546 106 V N -1.256 118.631 119.914 -0.044 0.000 3.026 106 V HA 0.037 4.160 4.120 0.005 0.000 0.265 106 V C 1.794 177.871 176.094 -0.029 0.000 1.121 106 V CA 1.723 63.999 62.300 -0.039 0.000 1.142 106 V CB -1.999 29.794 31.823 -0.051 0.000 0.730 106 V HN 1.119 nan 8.190 nan 0.000 0.503 107 T N -2.876 111.663 114.554 -0.027 0.000 3.129 107 T HA 0.635 4.988 4.350 0.005 0.000 0.267 107 T C 0.747 175.440 174.700 -0.012 0.000 1.018 107 T CA 0.402 62.490 62.100 -0.019 0.000 0.903 107 T CB 0.105 68.961 68.868 -0.020 0.000 1.067 107 T HN 1.715 nan 8.240 nan 0.000 0.549 108 G N 0.784 109.576 108.800 -0.012 0.000 2.371 108 G HA2 0.416 4.379 3.960 0.005 0.000 0.663 108 G HA3 0.416 4.379 3.960 0.005 0.000 0.663 108 G C -0.448 174.451 174.900 -0.003 0.000 1.311 108 G CA -0.560 44.536 45.100 -0.007 0.000 0.985 108 G HN 0.876 nan 8.290 nan 0.000 0.566 109 A N -1.008 121.813 122.820 0.003 0.000 2.462 109 A HA 0.661 4.984 4.320 0.005 0.000 0.243 109 A C 0.377 177.971 177.584 0.017 0.000 1.076 109 A CA 0.553 52.597 52.037 0.011 0.000 0.773 109 A CB 0.727 19.737 19.000 0.016 0.000 1.010 109 A HN 1.917 nan 8.150 nan 0.000 0.493 110 V N 1.226 121.155 119.914 0.026 0.000 2.841 110 V HA 0.626 4.749 4.120 0.005 0.000 0.310 110 V C 0.519 176.642 176.094 0.047 0.000 1.090 110 V CA -0.329 61.989 62.300 0.029 0.000 0.930 110 V CB 1.861 33.696 31.823 0.021 0.000 1.014 110 V HN 1.313 nan 8.190 nan 0.000 0.425 111 A N 2.524 125.370 122.820 0.043 0.000 2.371 111 A HA 0.686 5.009 4.320 0.005 0.000 0.257 111 A C 1.513 179.131 177.584 0.057 0.000 1.089 111 A CA 0.398 52.466 52.037 0.051 0.000 0.794 111 A CB 0.716 19.736 19.000 0.035 0.000 1.029 111 A HN 1.588 nan 8.150 nan 0.000 0.488 112 A N 2.140 125.000 122.820 0.067 0.000 1.940 112 A HA -0.052 4.271 4.320 0.005 0.000 0.221 112 A C 2.266 179.882 177.584 0.054 0.000 1.190 112 A CA 2.752 54.832 52.037 0.071 0.000 0.647 112 A CB -1.014 18.020 19.000 0.056 0.000 0.821 112 A HN 1.826 nan 8.150 nan 0.000 0.457 113 A N -1.874 120.968 122.820 0.037 0.000 2.119 113 A HA -0.050 4.273 4.320 0.005 0.000 0.217 113 A C 1.883 179.484 177.584 0.028 0.000 1.153 113 A CA 1.370 53.425 52.037 0.029 0.000 0.692 113 A CB -0.230 18.782 19.000 0.020 0.000 0.799 113 A HN 0.493 nan 8.150 nan 0.000 0.458 114 Q N -0.457 119.362 119.800 0.030 0.000 2.425 114 Q HA 0.187 4.530 4.340 0.005 0.000 0.204 114 Q C 1.766 177.782 176.000 0.025 0.000 0.933 114 Q CA 0.320 56.137 55.803 0.024 0.000 0.939 114 Q CB -0.259 28.492 28.738 0.021 0.000 1.044 114 Q HN 0.714 nan 8.270 nan 0.000 0.513 115 L N -0.345 120.899 121.223 0.036 0.000 2.056 115 L HA -0.087 4.256 4.340 0.005 0.000 0.207 115 L C 1.337 178.224 176.870 0.028 0.000 1.078 115 L CA 0.946 55.807 54.840 0.034 0.000 0.749 115 L CB -0.878 41.218 42.059 0.062 0.000 0.901 115 L HN 0.343 nan 8.230 nan 0.000 0.433 116 G N -0.377 108.442 108.800 0.032 0.000 2.601 116 G HA2 -0.293 3.669 3.960 0.005 0.000 0.261 116 G HA3 -0.293 3.669 3.960 0.005 0.000 0.261 116 G C 0.073 174.993 174.900 0.033 0.000 1.289 116 G CA -0.321 44.796 45.100 0.028 0.000 0.920 116 G HN 0.621 nan 8.290 nan 0.000 0.571 117 A N -0.562 122.275 122.820 0.029 0.000 2.511 117 A HA 0.621 4.944 4.320 0.005 0.000 0.242 117 A C 0.719 178.322 177.584 0.033 0.000 1.069 117 A CA 1.639 53.696 52.037 0.033 0.000 0.763 117 A CB 0.104 19.122 19.000 0.030 0.000 1.001 117 A HN 1.657 nan 8.150 nan 0.000 0.498 118 T N 2.209 116.786 114.554 0.038 0.000 2.909 118 T HA 0.539 4.892 4.350 0.005 0.000 0.299 118 T C -0.649 174.070 174.700 0.032 0.000 1.073 118 T CA -0.385 61.726 62.100 0.019 0.000 0.999 118 T CB 1.152 70.019 68.868 -0.001 0.000 1.098 118 T HN 0.465 nan 8.240 nan 0.000 0.477 119 L N 4.177 125.415 121.223 0.024 0.000 2.295 119 L HA 0.343 4.686 4.340 0.005 0.000 0.281 119 L C -1.389 175.477 176.870 -0.007 0.000 1.018 119 L CA -2.183 52.691 54.840 0.057 0.000 0.841 119 L CB 2.061 44.205 42.059 0.143 0.000 1.218 119 L HN 0.449 nan 8.230 nan 0.000 0.424 120 P HA -0.112 nan 4.420 nan 0.000 0.237 120 P C -0.072 177.252 177.300 0.041 0.000 1.178 120 P CA 0.944 64.046 63.100 0.005 0.000 0.766 120 P CB 0.122 31.948 31.700 0.209 0.000 0.876 121 H N -0.756 118.285 119.070 -0.048 0.000 3.287 121 H HA 0.309 4.868 4.556 0.005 0.000 0.329 121 H C -0.843 174.413 175.328 -0.120 0.000 1.130 121 H CA -0.381 55.615 56.048 -0.087 0.000 1.593 121 H CB 0.788 30.557 29.762 0.011 0.000 1.916 121 H HN -0.228 nan 8.280 nan 0.000 0.503 122 E N 2.732 122.788 120.200 -0.240 0.000 2.449 122 E HA 0.278 4.631 4.350 0.005 0.000 0.278 122 E C -1.090 175.098 176.600 -0.686 0.000 0.992 122 E CA -0.900 55.355 56.400 -0.243 0.000 0.807 122 E CB 1.992 31.660 29.700 -0.053 0.000 1.350 122 E HN 0.581 nan 8.360 nan 0.000 0.462 123 H N 0.642 119.477 119.070 -0.391 0.000 2.823 123 H HA 0.239 4.798 4.556 0.004 0.000 0.332 123 H C 0.940 175.774 175.328 -0.823 0.000 0.980 123 H CA -0.301 55.465 56.048 -0.469 0.000 1.286 123 H CB 1.633 31.203 29.762 -0.320 0.000 1.541 123 H HN 0.124 nan 8.280 nan 0.000 0.521 124 V N 3.970 123.414 119.914 -0.783 0.000 2.270 124 V HA -0.134 3.989 4.120 0.005 0.000 0.245 124 V C 1.239 177.198 176.094 -0.225 0.000 1.043 124 V CA 1.660 63.432 62.300 -0.880 0.000 1.014 124 V CB -0.105 31.394 31.823 -0.539 0.000 0.645 124 V HN 0.622 nan 8.190 nan 0.000 0.447 125 I N -3.761 116.744 120.570 -0.108 0.000 2.730 125 I HA 0.744 4.917 4.170 0.005 0.000 0.298 125 I C -1.168 174.876 176.117 -0.121 0.000 1.089 125 I CA -0.873 60.401 61.300 -0.044 0.000 1.041 125 I CB 2.414 40.372 38.000 -0.070 0.000 1.235 125 I HN 0.039 nan 8.210 nan 0.000 0.423 126 F N 2.537 122.242 119.950 -0.407 0.000 2.650 126 F HA 0.815 5.344 4.527 0.004 0.000 0.310 126 F C -0.896 174.599 175.800 -0.509 0.000 1.112 126 F CA -0.249 57.425 58.000 -0.542 0.000 0.986 126 F CB 2.275 40.825 39.000 -0.750 0.000 1.285 126 F HN 0.793 nan 8.300 nan 0.000 0.440 127 G N 3.535 111.612 108.800 -1.204 0.000 2.719 127 G HA2 0.453 4.415 3.960 0.005 0.000 0.298 127 G HA3 0.453 4.415 3.960 0.005 0.000 0.298 127 G C -2.253 172.183 174.900 -0.773 0.000 1.433 127 G CA -0.605 44.031 45.100 -0.774 0.000 1.034 127 G HN 0.571 nan 8.290 nan 0.000 0.517 128 Y N 1.684 121.950 120.300 -0.057 0.000 2.497 128 Y HA 0.247 4.800 4.550 0.005 0.000 0.334 128 Y C -1.541 174.413 175.900 0.090 0.000 1.199 128 Y CA -1.050 57.085 58.100 0.058 0.000 1.425 128 Y CB 0.785 39.397 38.460 0.254 0.000 1.291 128 Y HN 0.308 nan 8.280 nan 0.000 0.562 129 P HA 0.013 nan 4.420 nan 0.000 0.260 129 P C 0.608 177.963 177.300 0.092 0.000 1.172 129 P CA 1.919 65.079 63.100 0.100 0.000 0.760 129 P CB 0.337 32.066 31.700 0.048 0.000 0.773 130 G N 2.926 111.709 108.800 -0.030 0.000 2.253 130 G HA2 -0.333 3.630 3.960 0.005 0.000 0.209 130 G HA3 -0.333 3.630 3.960 0.005 0.000 0.209 130 G C 0.894 175.720 174.900 -0.124 0.000 0.997 130 G CA 0.230 45.285 45.100 -0.076 0.000 0.640 130 G HN 0.557 nan 8.290 nan 0.000 0.496 131 Y N 0.645 120.951 120.300 0.011 0.000 2.181 131 Y HA 0.130 4.682 4.550 0.004 0.000 0.284 131 Y C 2.714 178.615 175.900 0.002 0.000 1.179 131 Y CA 1.832 59.947 58.100 0.026 0.000 1.179 131 Y CB -1.126 37.349 38.460 0.025 0.000 0.973 131 Y HN 0.655 nan 8.280 nan 0.000 0.519 132 A N 1.377 123.516 122.820 -1.134 0.000 1.978 132 A HA -0.063 4.260 4.320 0.005 0.000 0.220 132 A C 2.442 179.864 177.584 -0.270 0.000 1.170 132 A CA 1.543 53.172 52.037 -0.680 0.000 0.636 132 A CB -1.655 16.903 19.000 -0.737 0.000 0.810 132 A HN 0.679 nan 8.150 nan 0.000 0.448 133 G N -1.149 107.518 108.800 -0.222 0.000 2.625 133 G HA2 -0.075 3.888 3.960 0.005 0.000 0.214 133 G HA3 -0.075 3.888 3.960 0.005 0.000 0.214 133 G C 0.717 175.585 174.900 -0.053 0.000 1.132 133 G CA 1.071 46.103 45.100 -0.113 0.000 0.782 133 G HN 0.488 nan 8.290 nan 0.000 0.538 134 D N -0.459 119.925 120.400 -0.027 0.000 2.643 134 D HA 0.140 4.783 4.640 0.005 0.000 0.244 134 D C 1.825 178.150 176.300 0.041 0.000 1.257 134 D CA -0.345 53.667 54.000 0.020 0.000 0.831 134 D CB 0.426 41.258 40.800 0.052 0.000 1.043 134 D HN -0.050 nan 8.370 nan 0.000 0.488 135 V N -0.348 119.578 119.914 0.019 0.000 2.626 135 V HA -0.171 3.951 4.120 0.005 0.000 0.252 135 V C 1.858 177.978 176.094 0.043 0.000 1.067 135 V CA 2.238 64.564 62.300 0.042 0.000 1.081 135 V CB -0.298 31.535 31.823 0.016 0.000 0.686 135 V HN 0.294 nan 8.190 nan 0.000 0.468 136 T N 0.803 115.372 114.554 0.026 0.000 2.708 136 T HA -0.081 4.272 4.350 0.005 0.000 0.266 136 T C 1.612 176.331 174.700 0.031 0.000 1.037 136 T CA 2.138 64.252 62.100 0.024 0.000 1.146 136 T CB -0.209 68.666 68.868 0.012 0.000 0.865 136 T HN 0.472 nan 8.240 nan 0.000 0.435 137 L N -0.338 120.905 121.223 0.033 0.000 2.590 137 L HA 0.347 4.689 4.340 0.005 0.000 0.227 137 L C 1.654 178.555 176.870 0.052 0.000 1.099 137 L CA 0.057 54.918 54.840 0.035 0.000 0.872 137 L CB 0.300 42.374 42.059 0.025 0.000 1.088 137 L HN 0.228 nan 8.230 nan 0.000 0.479 138 G N 1.308 110.152 108.800 0.072 0.000 4.912 138 G HA2 0.296 4.259 3.960 0.005 0.000 0.307 138 G HA3 0.296 4.259 3.960 0.005 0.000 0.307 138 G C -2.586 172.400 174.900 0.144 0.000 1.381 138 G CA -0.630 44.533 45.100 0.106 0.000 1.057 138 G HN -0.078 nan 8.290 nan 0.000 0.593 139 P HA 0.207 nan 4.420 nan 0.000 0.272 139 P C -0.892 176.540 177.300 0.221 0.000 1.240 139 P CA -0.539 62.654 63.100 0.154 0.000 0.791 139 P CB 1.441 33.203 31.700 0.103 0.000 0.978 140 F N 1.599 121.589 119.950 0.066 0.000 2.424 140 F HA 0.189 4.719 4.527 0.005 0.000 0.356 140 F C 0.398 176.222 175.800 0.039 0.000 1.110 140 F CA -0.542 57.485 58.000 0.046 0.000 1.161 140 F CB 0.052 39.044 39.000 -0.014 0.000 1.115 140 F HN 0.124 nan 8.300 nan 0.000 0.507 141 D N 5.486 125.616 120.400 -0.450 0.000 2.468 141 D HA 0.017 4.660 4.640 0.005 0.000 0.218 141 D C 1.364 177.232 176.300 -0.720 0.000 1.155 141 D CA 0.222 53.999 54.000 -0.372 0.000 0.924 141 D CB -0.019 40.677 40.800 -0.173 0.000 1.029 141 D HN 0.704 nan 8.370 nan 0.000 0.515 142 H N 4.082 122.769 119.070 -0.638 0.000 2.319 142 H HA -0.201 4.358 4.556 0.005 0.000 0.297 142 H C 1.365 176.556 175.328 -0.227 0.000 1.097 142 H CA 2.085 57.853 56.048 -0.467 0.000 1.285 142 H CB 0.157 29.899 29.762 -0.034 0.000 1.368 142 H HN 0.486 nan 8.280 nan 0.000 0.495 143 A N 1.033 123.934 122.820 0.136 0.000 1.908 143 A HA -0.102 4.221 4.320 0.005 0.000 0.218 143 A C 2.738 180.312 177.584 -0.016 0.000 1.181 143 A CA 2.282 54.393 52.037 0.123 0.000 0.627 143 A CB -1.120 17.918 19.000 0.063 0.000 0.818 143 A HN 0.592 nan 8.150 nan 0.000 0.445 144 A N -0.743 122.013 122.820 -0.106 0.000 2.016 144 A HA 0.352 4.675 4.320 0.005 0.000 0.217 144 A C 2.388 179.860 177.584 -0.186 0.000 1.162 144 A CA 1.569 53.551 52.037 -0.091 0.000 0.662 144 A CB -0.702 18.274 19.000 -0.038 0.000 0.812 144 A HN 0.934 nan 8.150 nan 0.000 0.450 145 A N -0.339 122.189 122.820 -0.487 0.000 1.897 145 A HA 0.054 4.377 4.320 0.005 0.000 0.215 145 A C 2.063 179.622 177.584 -0.041 0.000 1.181 145 A CA 1.527 53.162 52.037 -0.670 0.000 0.620 145 A CB -0.577 17.739 19.000 -1.139 0.000 0.821 145 A HN 0.569 nan 8.150 nan 0.000 0.443 146 L N -0.062 121.162 121.223 0.001 0.000 2.046 146 L HA -0.085 4.258 4.340 0.005 0.000 0.208 146 L C 2.674 179.553 176.870 0.016 0.000 1.077 146 L CA 2.216 57.080 54.840 0.040 0.000 0.747 146 L CB -0.760 41.312 42.059 0.021 0.000 0.896 146 L HN 0.347 nan 8.230 nan 0.000 0.432 147 A N -1.828 120.998 122.820 0.011 0.000 1.902 147 A HA -0.217 4.106 4.320 0.005 0.000 0.217 147 A C 2.531 180.128 177.584 0.021 0.000 1.181 147 A CA 1.943 53.987 52.037 0.013 0.000 0.623 147 A CB -1.080 17.927 19.000 0.012 0.000 0.818 147 A HN 0.520 nan 8.150 nan 0.000 0.443 148 S N -1.350 114.376 115.700 0.044 0.000 2.371 148 S HA -0.155 4.318 4.470 0.005 0.000 0.224 148 S C 1.964 176.619 174.600 0.091 0.000 1.029 148 S CA 1.475 59.722 58.200 0.079 0.000 0.978 148 S CB -0.694 62.608 63.200 0.170 0.000 0.833 148 S HN 0.655 nan 8.310 nan 0.000 0.466 149 C N 1.677 121.072 119.300 0.158 0.000 2.457 149 C HA 0.012 4.475 4.460 0.005 0.000 0.278 149 C C 3.098 178.150 174.990 0.105 0.000 1.309 149 C CA 1.344 60.516 59.018 0.257 0.000 1.735 149 C CB -1.617 26.344 27.740 0.368 0.000 1.992 149 C HN 0.879 nan 8.230 nan 0.000 0.493 150 T N -0.531 114.038 114.554 0.026 0.000 2.867 150 T HA -0.209 4.144 4.350 0.005 0.000 0.268 150 T C 1.643 176.309 174.700 -0.057 0.000 1.057 150 T CA 1.690 63.779 62.100 -0.018 0.000 1.136 150 T CB -0.436 68.415 68.868 -0.029 0.000 0.874 150 T HN 0.709 nan 8.240 nan 0.000 0.466 151 E N 0.993 121.157 120.200 -0.059 0.000 2.031 151 E HA -0.173 4.180 4.350 0.005 0.000 0.193 151 E C 2.236 178.735 176.600 -0.168 0.000 0.994 151 E CA 1.662 58.009 56.400 -0.088 0.000 0.800 151 E CB -0.435 29.226 29.700 -0.066 0.000 0.752 151 E HN 0.500 nan 8.360 nan 0.000 0.447 152 T N 0.767 115.165 114.554 -0.260 0.000 2.720 152 T HA -0.156 4.197 4.350 0.005 0.000 0.268 152 T C 1.809 176.195 174.700 -0.523 0.000 1.037 152 T CA 1.432 63.229 62.100 -0.505 0.000 1.144 152 T CB -0.343 67.977 68.868 -0.915 0.000 0.864 152 T HN 0.370 nan 8.240 nan 0.000 0.444 153 A N 1.706 124.290 122.820 -0.393 0.000 1.883 153 A HA -0.170 4.153 4.320 0.005 0.000 0.217 153 A C 2.372 179.876 177.584 -0.133 0.000 1.186 153 A CA 1.625 53.544 52.037 -0.196 0.000 0.624 153 A CB -0.529 18.464 19.000 -0.011 0.000 0.822 153 A HN 0.418 nan 8.150 nan 0.000 0.444 154 R N -0.793 119.638 120.500 -0.115 0.000 2.081 154 R HA -0.086 4.257 4.340 0.005 0.000 0.235 154 R C 2.498 178.745 176.300 -0.089 0.000 1.131 154 R CA 1.171 57.223 56.100 -0.081 0.000 0.960 154 R CB -0.480 29.781 30.300 -0.065 0.000 0.856 154 R HN 0.530 nan 8.270 nan 0.000 0.436 155 A N 1.167 123.912 122.820 -0.125 0.000 1.940 155 A HA -0.142 4.180 4.320 0.005 0.000 0.219 155 A C 2.158 179.686 177.584 -0.093 0.000 1.176 155 A CA 1.172 53.143 52.037 -0.110 0.000 0.631 155 A CB -0.472 18.442 19.000 -0.142 0.000 0.814 155 A HN 0.186 nan 8.150 nan 0.000 0.446 156 L N -0.892 120.259 121.223 -0.121 0.000 2.027 156 L HA -0.152 4.191 4.340 0.005 0.000 0.206 156 L C 2.563 179.415 176.870 -0.029 0.000 1.074 156 L CA 1.028 55.826 54.840 -0.070 0.000 0.745 156 L CB -0.487 41.527 42.059 -0.076 0.000 0.898 156 L HN 0.372 nan 8.230 nan 0.000 0.433 157 L N -0.404 120.799 121.223 -0.033 0.000 2.079 157 L HA -0.215 4.128 4.340 0.005 0.000 0.210 157 L C 2.825 179.687 176.870 -0.014 0.000 1.081 157 L CA 1.173 56.004 54.840 -0.016 0.000 0.752 157 L CB -0.689 41.359 42.059 -0.018 0.000 0.896 157 L HN 0.253 nan 8.230 nan 0.000 0.433 158 A N -0.440 122.366 122.820 -0.023 0.000 1.972 158 A HA -0.156 4.167 4.320 0.005 0.000 0.219 158 A C 2.165 179.744 177.584 -0.008 0.000 1.169 158 A CA 1.190 53.217 52.037 -0.018 0.000 0.635 158 A CB -0.318 18.668 19.000 -0.025 0.000 0.810 158 A HN 0.249 nan 8.150 nan 0.000 0.446 159 R N -1.185 119.312 120.500 -0.006 0.000 2.323 159 R HA 0.091 4.434 4.340 0.005 0.000 0.198 159 R C 1.366 177.673 176.300 0.011 0.000 0.988 159 R CA 0.727 56.832 56.100 0.007 0.000 1.041 159 R CB -0.813 29.497 30.300 0.016 0.000 0.926 159 R HN 0.891 nan 8.270 nan 0.000 0.476 160 G N 0.648 109.452 108.800 0.008 0.000 2.157 160 G HA2 -0.204 3.758 3.960 0.005 0.000 0.239 160 G HA3 -0.204 3.758 3.960 0.005 0.000 0.239 160 G C 0.070 174.980 174.900 0.016 0.000 0.982 160 G CA -0.350 44.756 45.100 0.011 0.000 0.650 160 G HN 0.148 nan 8.290 nan 0.000 0.527 161 I N 1.288 121.870 120.570 0.020 0.000 2.396 161 I HA 0.224 4.397 4.170 0.005 0.000 0.289 161 I C 1.302 177.433 176.117 0.024 0.000 1.056 161 I CA 0.259 61.577 61.300 0.030 0.000 1.365 161 I CB 0.993 39.021 38.000 0.046 0.000 1.407 161 I HN 0.311 nan 8.210 nan 0.000 0.509 162 Q N 3.404 123.217 119.800 0.021 0.000 2.281 162 Q HA 0.185 4.528 4.340 0.005 0.000 0.215 162 Q C -0.349 175.657 176.000 0.011 0.000 0.867 162 Q CA 0.365 56.177 55.803 0.015 0.000 0.940 162 Q CB 0.900 29.645 28.738 0.012 0.000 1.111 162 Q HN 0.667 nan 8.270 nan 0.000 0.513 163 T N 0.202 114.762 114.554 0.010 0.000 2.982 163 T HA 0.434 4.786 4.350 0.005 0.000 0.321 163 T C -1.183 173.505 174.700 -0.020 0.000 1.229 163 T CA -0.486 61.605 62.100 -0.015 0.000 1.044 163 T CB 2.473 71.314 68.868 -0.045 0.000 1.184 163 T HN -0.208 nan 8.240 nan 0.000 0.477 164 V N 2.463 122.354 119.914 -0.038 0.000 2.588 164 V HA 0.523 4.646 4.120 0.005 0.000 0.304 164 V C -0.418 175.568 176.094 -0.181 0.000 1.042 164 V CA -0.789 61.479 62.300 -0.053 0.000 0.877 164 V CB 2.153 34.004 31.823 0.047 0.000 0.996 164 V HN 0.758 nan 8.190 nan 0.000 0.425 165 V N 3.912 123.672 119.914 -0.256 0.000 2.334 165 V HA 0.251 4.374 4.120 0.005 0.000 0.267 165 V C 0.205 176.101 176.094 -0.329 0.000 1.040 165 V CA -0.393 61.696 62.300 -0.351 0.000 0.866 165 V CB 1.251 32.766 31.823 -0.513 0.000 1.019 165 V HN 0.890 nan 8.190 nan 0.000 0.468 166 D N 4.808 125.019 120.400 -0.316 0.000 2.336 166 D HA 0.226 4.868 4.640 0.005 0.000 0.249 166 D C 0.722 176.805 176.300 -0.362 0.000 1.213 166 D CA -0.112 53.666 54.000 -0.371 0.000 0.870 166 D CB 1.856 42.476 40.800 -0.301 0.000 1.076 166 D HN 0.610 nan 8.370 nan 0.000 0.483 167 A N 3.561 126.036 122.820 -0.575 0.000 2.327 167 A HA 0.089 4.412 4.320 0.005 0.000 0.228 167 A C 0.846 178.371 177.584 -0.098 0.000 1.275 167 A CA -0.232 51.514 52.037 -0.484 0.000 0.875 167 A CB -0.150 18.204 19.000 -1.077 0.000 0.925 167 A HN 0.484 nan 8.150 nan 0.000 0.493 168 T N 3.605 118.188 114.554 0.047 0.000 2.784 168 T HA 0.288 4.641 4.350 0.005 0.000 0.291 168 T C -2.485 172.220 174.700 0.009 0.000 0.942 168 T CA -0.403 61.820 62.100 0.205 0.000 1.161 168 T CB 0.429 69.361 68.868 0.107 0.000 0.885 168 T HN 0.208 nan 8.240 nan 0.000 0.534 169 P HA 0.168 nan 4.420 nan 0.000 0.269 169 P C 0.677 177.835 177.300 -0.237 0.000 1.215 169 P CA -0.496 62.541 63.100 -0.105 0.000 0.780 169 P CB 0.514 32.161 31.700 -0.088 0.000 0.898 170 N N 1.321 119.832 118.700 -0.315 0.000 2.258 170 N HA -0.173 4.569 4.740 0.005 0.000 0.187 170 N C 0.820 176.028 175.510 -0.503 0.000 1.012 170 N CA 1.434 54.249 53.050 -0.392 0.000 0.870 170 N CB -0.648 37.581 38.487 -0.432 0.000 0.977 170 N HN 0.562 nan 8.380 nan 0.000 0.434 171 D N -1.389 118.630 120.400 -0.635 0.000 2.349 171 D HA 0.071 4.713 4.640 0.005 0.000 0.214 171 D C -0.001 176.142 176.300 -0.261 0.000 1.063 171 D CA -0.088 53.650 54.000 -0.437 0.000 0.847 171 D CB -0.724 39.826 40.800 -0.417 0.000 0.933 171 D HN 0.137 nan 8.370 nan 0.000 0.513 172 C N 0.379 119.469 119.300 -0.349 0.000 2.638 172 C HA 0.722 5.185 4.460 0.005 0.000 0.282 172 C C 1.685 176.275 174.990 -0.668 0.000 1.473 172 C CA -0.168 58.502 59.018 -0.580 0.000 1.781 172 C CB -0.609 26.604 27.740 -0.878 0.000 2.780 172 C HN 0.573 nan 8.230 nan 0.000 0.531 173 G N 1.600 110.178 108.800 -0.371 0.000 2.175 173 G HA2 -0.255 3.707 3.960 0.005 0.000 0.244 173 G HA3 -0.255 3.707 3.960 0.005 0.000 0.244 173 G C 0.395 175.093 174.900 -0.336 0.000 0.982 173 G CA 0.082 44.907 45.100 -0.458 0.000 0.641 173 G HN 0.661 nan 8.290 nan 0.000 0.527 174 R N 0.562 120.903 120.500 -0.264 0.000 2.478 174 R HA 0.099 4.442 4.340 0.005 0.000 0.281 174 R C -0.374 175.835 176.300 -0.153 0.000 0.939 174 R CA 1.077 57.068 56.100 -0.181 0.000 1.120 174 R CB 0.033 30.244 30.300 -0.149 0.000 0.885 174 R HN 0.230 nan 8.270 nan 0.000 0.415 175 N N 5.548 124.180 118.700 -0.113 0.000 2.685 175 N HA 0.208 4.951 4.740 0.005 0.000 0.252 175 N C -2.463 173.050 175.510 0.005 0.000 1.261 175 N CA -1.730 51.278 53.050 -0.070 0.000 0.768 175 N CB 1.725 40.135 38.487 -0.129 0.000 1.304 175 N HN 0.327 nan 8.380 nan 0.000 0.536 176 P HA -0.044 nan 4.420 nan 0.000 0.216 176 P C 1.092 178.403 177.300 0.018 0.000 1.150 176 P CA 1.144 64.239 63.100 -0.008 0.000 0.837 176 P CB 0.391 32.079 31.700 -0.020 0.000 0.786 177 A N -1.131 121.716 122.820 0.045 0.000 1.902 177 A HA -0.207 4.115 4.320 0.005 0.000 0.217 177 A C 2.097 179.751 177.584 0.116 0.000 1.181 177 A CA 1.371 53.449 52.037 0.068 0.000 0.623 177 A CB -1.780 17.267 19.000 0.079 0.000 0.818 177 A HN 0.151 nan 8.150 nan 0.000 0.443 178 F N 0.224 120.170 119.950 -0.007 0.000 2.113 178 F HA -0.102 4.428 4.527 0.005 0.000 0.297 178 F C 1.766 177.555 175.800 -0.018 0.000 1.103 178 F CA 1.340 59.342 58.000 0.003 0.000 1.248 178 F CB -0.369 38.608 39.000 -0.038 0.000 0.999 178 F HN 0.127 nan 8.300 nan 0.000 0.475 179 L N 0.881 122.072 121.223 -0.052 0.000 2.079 179 L HA -0.206 4.136 4.340 0.005 0.000 0.210 179 L C 2.650 179.418 176.870 -0.170 0.000 1.081 179 L CA 1.824 56.565 54.840 -0.166 0.000 0.752 179 L CB -1.241 40.766 42.059 -0.086 0.000 0.896 179 L HN 0.193 nan 8.230 nan 0.000 0.433 180 R N -0.128 120.313 120.500 -0.099 0.000 2.115 180 R HA -0.159 4.184 4.340 0.005 0.000 0.230 180 R C 2.007 178.251 176.300 -0.093 0.000 1.111 180 R CA 1.376 57.431 56.100 -0.074 0.000 0.976 180 R CB -0.046 30.235 30.300 -0.031 0.000 0.870 180 R HN 0.492 nan 8.270 nan 0.000 0.445 181 E N -0.007 120.115 120.200 -0.131 0.000 2.051 181 E HA -0.156 4.197 4.350 0.005 0.000 0.192 181 E C 2.060 178.550 176.600 -0.183 0.000 0.991 181 E CA 1.556 57.881 56.400 -0.125 0.000 0.799 181 E CB -0.049 29.584 29.700 -0.111 0.000 0.748 181 E HN 0.137 nan 8.360 nan 0.000 0.449 182 V N 1.079 120.798 119.914 -0.325 0.000 2.287 182 V HA -0.282 3.841 4.120 0.005 0.000 0.248 182 V C 2.467 178.495 176.094 -0.111 0.000 1.053 182 V CA 2.011 64.164 62.300 -0.245 0.000 1.027 182 V CB -0.506 31.148 31.823 -0.283 0.000 0.646 182 V HN 0.256 nan 8.190 nan 0.000 0.447 183 S N -0.556 115.084 115.700 -0.099 0.000 2.345 183 S HA -0.215 4.258 4.470 0.005 0.000 0.220 183 S C 1.956 176.531 174.600 -0.042 0.000 1.031 183 S CA 1.787 59.955 58.200 -0.053 0.000 0.996 183 S CB -0.274 62.895 63.200 -0.053 0.000 0.882 183 S HN 0.723 nan 8.310 nan 0.000 0.445 184 E N 0.587 120.759 120.200 -0.046 0.000 2.204 184 E HA -0.053 4.300 4.350 0.005 0.000 0.195 184 E C 2.116 178.700 176.600 -0.027 0.000 0.990 184 E CA 0.876 57.258 56.400 -0.030 0.000 0.821 184 E CB -0.197 29.488 29.700 -0.025 0.000 0.750 184 E HN 0.618 nan 8.360 nan 0.000 0.477 185 A N 0.904 123.702 122.820 -0.037 0.000 2.021 185 A HA -0.078 4.245 4.320 0.005 0.000 0.216 185 A C 2.265 179.834 177.584 -0.024 0.000 1.163 185 A CA 1.569 53.588 52.037 -0.029 0.000 0.676 185 A CB -0.187 18.791 19.000 -0.037 0.000 0.818 185 A HN 0.338 nan 8.150 nan 0.000 0.453 186 T N -6.639 107.900 114.554 -0.026 0.000 2.964 186 T HA 0.439 4.792 4.350 0.005 0.000 0.249 186 T C 1.474 176.165 174.700 -0.014 0.000 1.000 186 T CA 1.133 63.222 62.100 -0.020 0.000 0.992 186 T CB 0.470 69.327 68.868 -0.018 0.000 1.087 186 T HN 1.592 nan 8.240 nan 0.000 0.489 187 G N 1.313 110.105 108.800 -0.013 0.000 2.213 187 G HA2 -0.187 3.776 3.960 0.005 0.000 0.236 187 G HA3 -0.187 3.776 3.960 0.005 0.000 0.236 187 G C -0.088 174.809 174.900 -0.005 0.000 0.991 187 G CA -0.010 45.085 45.100 -0.009 0.000 0.629 187 G HN 0.805 nan 8.290 nan 0.000 0.517 188 L N 1.915 123.138 121.223 -0.000 0.000 2.455 188 L HA 0.537 4.880 4.340 0.005 0.000 0.272 188 L C 0.581 177.454 176.870 0.005 0.000 1.174 188 L CA 0.208 55.056 54.840 0.013 0.000 0.869 188 L CB 0.485 42.569 42.059 0.042 0.000 1.130 188 L HN 0.382 nan 8.230 nan 0.000 0.474 189 Q N 5.518 125.318 119.800 -0.000 0.000 2.267 189 Q HA 0.552 4.895 4.340 0.005 0.000 0.255 189 Q C -1.055 174.924 176.000 -0.035 0.000 0.923 189 Q CA 0.008 55.800 55.803 -0.018 0.000 0.925 189 Q CB 1.528 30.255 28.738 -0.019 0.000 1.195 189 Q HN 0.623 nan 8.270 nan 0.000 0.417 190 I N 3.101 123.638 120.570 -0.055 0.000 2.533 190 I HA 0.302 4.475 4.170 0.005 0.000 0.290 190 I C -1.248 174.807 176.117 -0.104 0.000 1.056 190 I CA -0.889 60.357 61.300 -0.089 0.000 1.057 190 I CB 1.504 39.445 38.000 -0.098 0.000 1.240 190 I HN 0.309 nan 8.210 nan 0.000 0.423 191 L N 6.207 127.344 121.223 -0.142 0.000 2.307 191 L HA 0.558 4.901 4.340 0.005 0.000 0.284 191 L C -0.007 176.775 176.870 -0.145 0.000 1.023 191 L CA -0.288 54.472 54.840 -0.133 0.000 0.810 191 L CB 1.499 43.456 42.059 -0.170 0.000 1.231 191 L HN 0.751 nan 8.230 nan 0.000 0.423 192 C N 0.680 119.916 119.300 -0.107 0.000 2.407 192 C HA 1.009 5.471 4.460 0.005 0.000 0.366 192 C C 0.458 175.399 174.990 -0.082 0.000 1.213 192 C CA -0.800 58.153 59.018 -0.108 0.000 2.011 192 C CB 0.993 28.681 27.740 -0.087 0.000 2.306 192 C HN 0.963 nan 8.230 nan 0.000 0.527 193 A N 0.481 123.253 122.820 -0.080 0.000 2.284 193 A HA 0.882 5.204 4.320 0.005 0.000 0.317 193 A C -0.121 177.447 177.584 -0.027 0.000 1.120 193 A CA -0.307 51.700 52.037 -0.050 0.000 0.900 193 A CB 1.051 20.015 19.000 -0.059 0.000 1.319 193 A HN 1.325 nan 8.150 nan 0.000 0.494 194 T N -1.345 113.209 114.554 -0.000 0.000 2.921 194 T HA 0.661 5.014 4.350 0.005 0.000 0.297 194 T C -0.310 174.436 174.700 0.076 0.000 1.013 194 T CA 0.594 62.716 62.100 0.036 0.000 0.990 194 T CB 0.853 69.742 68.868 0.037 0.000 1.023 194 T HN 2.427 nan 8.240 nan 0.000 0.447 195 G N 2.797 111.687 108.800 0.149 0.000 2.368 195 G HA2 0.384 4.347 3.960 0.005 0.000 0.302 195 G HA3 0.384 4.347 3.960 0.005 0.000 0.302 195 G C -2.278 172.790 174.900 0.281 0.000 1.329 195 G CA -0.800 44.447 45.100 0.246 0.000 0.935 195 G HN 0.615 nan 8.290 nan 0.000 0.590 196 F N -0.941 118.950 119.950 -0.099 0.000 2.611 196 F HA 0.804 5.333 4.527 0.004 0.000 0.324 196 F C 0.425 176.094 175.800 -0.218 0.000 1.061 196 F CA -0.894 57.020 58.000 -0.144 0.000 0.954 196 F CB 1.928 40.828 39.000 -0.167 0.000 1.301 196 F HN 0.562 nan 8.300 nan 0.000 0.482 197 L N 1.333 122.583 121.223 0.045 0.000 2.479 197 L HA 0.286 4.629 4.340 0.005 0.000 0.248 197 L C -0.388 176.499 176.870 0.029 0.000 1.205 197 L CA -0.378 54.469 54.840 0.011 0.000 0.817 197 L CB 0.153 42.147 42.059 -0.109 0.000 1.162 197 L HN 0.459 nan 8.230 nan 0.000 0.486 198 Y N -0.948 119.346 120.300 -0.011 0.000 2.335 198 Y HA 0.240 4.792 4.550 0.003 0.000 0.348 198 Y C 0.855 176.866 175.900 0.186 0.000 1.280 198 Y CA -1.124 57.016 58.100 0.067 0.000 1.504 198 Y CB -0.869 37.651 38.460 0.100 0.000 1.366 198 Y HN 0.586 nan 8.280 nan 0.000 0.621 203 A N 0.631 123.421 122.820 -0.050 0.000 1.826 203 A HA 0.465 4.788 4.320 0.005 0.000 0.214 203 A C 1.716 179.335 177.584 0.058 0.000 1.212 203 A CA 2.599 54.607 52.037 -0.047 0.000 0.605 203 A CB -0.672 18.264 19.000 -0.106 0.000 0.861 203 A HN 1.115 nan 8.150 nan 0.000 0.447 204 T N -6.495 108.144 114.554 0.141 0.000 2.645 204 T HA 0.576 4.929 4.350 0.005 0.000 0.273 204 T C 0.225 175.037 174.700 0.186 0.000 0.960 204 T CA 0.352 62.557 62.100 0.174 0.000 1.051 204 T CB 1.530 70.551 68.868 0.255 0.000 1.366 204 T HN 0.004 nan 8.240 nan 0.000 0.536 205 T N -1.611 113.058 114.554 0.192 0.000 3.080 205 T HA 0.169 4.522 4.350 0.005 0.000 0.280 205 T C 0.855 175.669 174.700 0.189 0.000 0.926 205 T CA -0.252 61.928 62.100 0.134 0.000 0.883 205 T CB -0.354 68.549 68.868 0.060 0.000 1.194 205 T HN 0.560 nan 8.240 nan 0.000 0.541 206 Y N 1.318 121.678 120.300 0.100 0.000 2.040 206 Y HA -0.203 4.349 4.550 0.004 0.000 0.275 206 Y C 1.374 177.279 175.900 0.009 0.000 1.171 206 Y CA 1.934 60.045 58.100 0.018 0.000 1.123 206 Y CB -0.388 38.039 38.460 -0.055 0.000 0.963 206 Y HN 0.302 nan 8.280 nan 0.000 0.493 207 F N 0.278 120.369 119.950 0.235 0.000 2.407 207 F HA -0.024 4.505 4.527 0.004 0.000 0.299 207 F C 2.130 178.001 175.800 0.119 0.000 1.097 207 F CA 1.163 59.233 58.000 0.117 0.000 1.422 207 F CB -0.346 38.803 39.000 0.249 0.000 1.067 207 F HN -0.000 nan 8.300 nan 0.000 0.539 208 K N -0.938 119.509 120.400 0.079 0.000 2.148 208 K HA -0.172 4.151 4.320 0.005 0.000 0.204 208 K C 1.914 178.498 176.600 -0.027 0.000 1.050 208 K CA 1.216 57.357 56.287 -0.244 0.000 0.942 208 K CB -0.323 31.948 32.500 -0.382 0.000 0.724 208 K HN 0.207 nan 8.250 nan 0.000 0.446 209 F N 1.831 121.704 119.950 -0.128 0.000 2.187 209 F HA -0.057 4.472 4.527 0.004 0.000 0.295 209 F C 1.977 177.681 175.800 -0.160 0.000 1.091 209 F CA 1.020 58.936 58.000 -0.140 0.000 1.308 209 F CB 0.166 39.070 39.000 -0.159 0.000 1.030 209 F HN -0.171 nan 8.300 nan 0.000 0.487 210 R N 0.767 121.128 120.500 -0.231 0.000 2.127 210 R HA -0.082 4.261 4.340 0.005 0.000 0.238 210 R C 2.277 178.467 176.300 -0.185 0.000 1.134 210 R CA 1.153 57.083 56.100 -0.283 0.000 0.975 210 R CB -1.684 28.484 30.300 -0.220 0.000 0.865 210 R HN 0.401 nan 8.270 nan 0.000 0.447 211 A N 1.212 123.988 122.820 -0.073 0.000 2.015 211 A HA -0.123 4.199 4.320 0.005 0.000 0.219 211 A C 2.270 179.794 177.584 -0.100 0.000 1.163 211 A CA 1.649 53.667 52.037 -0.031 0.000 0.646 211 A CB -0.327 18.723 19.000 0.083 0.000 0.806 211 A HN 0.452 nan 8.150 nan 0.000 0.448 212 S N -0.602 114.983 115.700 -0.192 0.000 2.446 212 S HA 0.110 4.583 4.470 0.005 0.000 0.225 212 S C 1.572 176.029 174.600 -0.238 0.000 1.016 212 S CA 0.943 59.025 58.200 -0.197 0.000 0.943 212 S CB -0.374 62.694 63.200 -0.220 0.000 0.786 212 S HN 0.430 nan 8.310 nan 0.000 0.508 213 L N 0.503 121.522 121.223 -0.339 0.000 2.513 213 L HA 0.466 4.809 4.340 0.005 0.000 0.222 213 L C 1.369 178.134 176.870 -0.175 0.000 1.096 213 L CA 0.281 54.948 54.840 -0.288 0.000 0.857 213 L CB -0.009 41.797 42.059 -0.421 0.000 1.026 213 L HN 0.562 nan 8.230 nan 0.000 0.469 214 G N -1.370 107.342 108.800 -0.146 0.000 2.588 214 G HA2 0.064 4.027 3.960 0.005 0.000 0.281 214 G HA3 0.064 4.027 3.960 0.005 0.000 0.281 214 G C -1.739 173.124 174.900 -0.062 0.000 1.223 214 G CA -0.382 44.665 45.100 -0.089 0.000 0.871 214 G HN -0.182 nan 8.290 nan 0.000 0.492 215 D N 1.026 121.402 120.400 -0.041 0.000 2.483 215 D HA 0.534 5.177 4.640 0.005 0.000 0.220 215 D C 1.384 177.672 176.300 -0.020 0.000 1.173 215 D CA 0.398 54.379 54.000 -0.032 0.000 0.964 215 D CB 0.779 41.564 40.800 -0.025 0.000 1.046 215 D HN 0.527 nan 8.370 nan 0.000 0.517 216 A N 3.427 126.232 122.820 -0.025 0.000 1.930 216 A HA -0.142 4.181 4.320 0.005 0.000 0.217 216 A C 1.962 179.461 177.584 -0.142 0.000 1.175 216 A CA 1.042 53.071 52.037 -0.014 0.000 0.627 216 A CB -0.316 18.703 19.000 0.030 0.000 0.815 216 A HN 0.618 nan 8.150 nan 0.000 0.443 217 E N 0.170 120.283 120.200 -0.145 0.000 2.058 217 E HA -0.174 4.178 4.350 0.005 0.000 0.194 217 E C 2.024 178.568 176.600 -0.094 0.000 0.997 217 E CA 1.564 57.857 56.400 -0.177 0.000 0.801 217 E CB -0.096 29.530 29.700 -0.124 0.000 0.746 217 E HN 0.561 nan 8.360 nan 0.000 0.450 218 S N 0.479 116.159 115.700 -0.033 0.000 2.423 218 S HA -0.120 4.353 4.470 0.005 0.000 0.231 218 S C 1.583 176.250 174.600 0.111 0.000 1.014 218 S CA 0.943 59.180 58.200 0.061 0.000 0.965 218 S CB -0.135 63.085 63.200 0.033 0.000 0.785 218 S HN 0.324 nan 8.310 nan 0.000 0.495 219 E N 0.784 121.015 120.200 0.050 0.000 2.112 219 E HA 0.026 4.379 4.350 0.005 0.000 0.190 219 E C 1.859 178.483 176.600 0.040 0.000 0.979 219 E CA 0.710 57.172 56.400 0.104 0.000 0.814 219 E CB -0.171 29.655 29.700 0.209 0.000 0.762 219 E HN 0.478 nan 8.360 nan 0.000 0.460 220 I N 0.593 121.050 120.570 -0.188 0.000 2.286 220 I HA -0.257 3.916 4.170 0.005 0.000 0.245 220 I C 2.484 178.521 176.117 -0.134 0.000 1.104 220 I CA 0.917 61.984 61.300 -0.387 0.000 1.397 220 I CB -0.241 37.253 38.000 -0.843 0.000 1.072 220 I HN 0.117 nan 8.210 nan 0.000 0.417 221 Y N 2.110 122.311 120.300 -0.164 0.000 2.128 221 Y HA -0.296 4.257 4.550 0.004 0.000 0.284 221 Y C 2.360 178.239 175.900 -0.036 0.000 1.154 221 Y CA 1.814 59.861 58.100 -0.088 0.000 1.149 221 Y CB -0.401 38.013 38.460 -0.077 0.000 0.976 221 Y HN 0.154 nan 8.280 nan 0.000 0.505 222 E N 0.049 120.148 120.200 -0.167 0.000 2.058 222 E HA -0.295 4.058 4.350 0.005 0.000 0.194 222 E C 2.362 178.863 176.600 -0.165 0.000 0.997 222 E CA 1.768 58.043 56.400 -0.210 0.000 0.801 222 E CB -0.333 29.368 29.700 0.003 0.000 0.746 222 E HN 0.656 nan 8.360 nan 0.000 0.450 223 M N 0.208 119.778 119.600 -0.049 0.000 2.067 223 M HA -0.225 4.258 4.480 0.005 0.000 0.260 223 M C 2.164 178.447 176.300 -0.028 0.000 1.069 223 M CA 1.639 56.951 55.300 0.021 0.000 1.117 223 M CB -0.051 32.635 32.600 0.143 0.000 1.334 223 M HN 0.123 nan 8.290 nan 0.000 0.407 224 M N -0.531 119.030 119.600 -0.065 0.000 2.080 224 M HA -0.231 4.251 4.480 0.005 0.000 0.260 224 M C 2.450 178.675 176.300 -0.124 0.000 1.068 224 M CA 1.991 57.253 55.300 -0.062 0.000 1.109 224 M CB -0.735 31.834 32.600 -0.052 0.000 1.342 224 M HN 0.368 nan 8.290 nan 0.000 0.405 225 R N -0.066 120.273 120.500 -0.268 0.000 2.081 225 R HA -0.128 4.215 4.340 0.005 0.000 0.235 225 R C 1.966 178.171 176.300 -0.159 0.000 1.131 225 R CA 2.034 57.972 56.100 -0.271 0.000 0.960 225 R CB -0.291 29.696 30.300 -0.520 0.000 0.856 225 R HN 0.308 nan 8.270 nan 0.000 0.436 226 T N 0.948 115.418 114.554 -0.140 0.000 2.746 226 T HA -0.119 4.233 4.350 0.005 0.000 0.267 226 T C 1.424 176.098 174.700 -0.044 0.000 1.039 226 T CA 1.671 63.727 62.100 -0.073 0.000 1.142 226 T CB -0.127 68.714 68.868 -0.045 0.000 0.866 226 T HN 0.459 nan 8.240 nan 0.000 0.444 227 E N 0.501 120.680 120.200 -0.034 0.000 2.150 227 E HA -0.041 4.311 4.350 0.005 0.000 0.193 227 E C 2.213 178.798 176.600 -0.026 0.000 0.985 227 E CA 0.699 57.088 56.400 -0.018 0.000 0.814 227 E CB -0.102 29.599 29.700 0.002 0.000 0.752 227 E HN 0.282 nan 8.360 nan 0.000 0.466 228 V N 1.150 121.041 119.914 -0.039 0.000 2.871 228 V HA -0.140 3.982 4.120 0.005 0.000 0.256 228 V C 2.427 178.497 176.094 -0.039 0.000 1.082 228 V CA 1.987 64.264 62.300 -0.038 0.000 1.105 228 V CB -0.163 31.634 31.823 -0.043 0.000 0.713 228 V HN 0.466 nan 8.190 nan 0.000 0.473 229 T N -3.381 111.147 114.554 -0.043 0.000 3.018 229 T HA 0.124 4.477 4.350 0.005 0.000 0.246 229 T C 1.461 176.146 174.700 -0.025 0.000 1.026 229 T CA 0.590 62.669 62.100 -0.035 0.000 1.081 229 T CB 0.364 69.210 68.868 -0.037 0.000 0.970 229 T HN 0.440 nan 8.240 nan 0.000 0.475 230 E N 0.591 120.776 120.200 -0.025 0.000 2.228 230 E HA 0.549 4.902 4.350 0.005 0.000 0.197 230 E C 0.934 177.526 176.600 -0.013 0.000 0.909 230 E CA 0.311 56.701 56.400 -0.016 0.000 0.911 230 E CB 0.936 30.627 29.700 -0.015 0.000 0.887 230 E HN 0.656 nan 8.360 nan 0.000 0.481 231 G N 0.303 109.095 108.800 -0.014 0.000 2.352 231 G HA2 0.184 4.146 3.960 0.005 0.000 0.302 231 G HA3 0.184 4.146 3.960 0.005 0.000 0.302 231 G C -1.666 173.230 174.900 -0.006 0.000 1.370 231 G CA -1.073 44.020 45.100 -0.010 0.000 0.918 231 G HN 0.019 nan 8.290 nan 0.000 0.610 232 I N 1.036 121.603 120.570 -0.005 0.000 2.377 232 I HA 0.511 4.684 4.170 0.005 0.000 0.293 232 I C 1.225 177.343 176.117 0.001 0.000 0.987 232 I CA 0.357 61.657 61.300 -0.001 0.000 1.185 232 I CB 1.702 39.698 38.000 -0.007 0.000 1.341 232 I HN 1.924 nan 8.210 nan 0.000 0.455 233 A N 4.855 127.678 122.820 0.005 0.000 2.704 233 A HA -0.143 4.179 4.320 0.005 0.000 0.299 233 A C 1.482 179.068 177.584 0.004 0.000 1.507 233 A CA 0.856 52.896 52.037 0.004 0.000 0.776 233 A CB -2.016 16.983 19.000 -0.002 0.000 1.027 233 A HN 1.842 nan 8.150 nan 0.000 0.475 234 G N -2.095 106.708 108.800 0.005 0.000 2.180 234 G HA2 -0.253 3.710 3.960 0.005 0.000 0.263 234 G HA3 -0.253 3.710 3.960 0.005 0.000 0.263 234 G C 1.485 176.387 174.900 0.003 0.000 0.989 234 G CA 1.908 47.010 45.100 0.004 0.000 0.692 234 G HN 2.451 nan 8.290 nan 0.000 0.526 235 T N -2.913 111.642 114.554 0.002 0.000 3.088 235 T HA 0.397 4.750 4.350 0.005 0.000 0.259 235 T C 2.502 177.202 174.700 0.001 0.000 1.122 235 T CA 1.552 63.654 62.100 0.003 0.000 1.095 235 T CB 0.119 68.989 68.868 0.004 0.000 0.930 235 T HN 2.137 nan 8.240 nan 0.000 0.508 236 G N 1.497 110.297 108.800 -0.001 0.000 2.212 236 G HA2 -0.242 3.721 3.960 0.005 0.000 0.266 236 G HA3 -0.242 3.721 3.960 0.005 0.000 0.266 236 G C 0.096 174.992 174.900 -0.006 0.000 0.978 236 G CA 0.204 45.302 45.100 -0.003 0.000 0.632 236 G HN 0.670 nan 8.290 nan 0.000 0.537 237 I N 1.535 122.100 120.570 -0.007 0.000 2.396 237 I HA 0.333 4.506 4.170 0.005 0.000 0.289 237 I C 0.982 177.090 176.117 -0.015 0.000 1.056 237 I CA -0.329 60.964 61.300 -0.012 0.000 1.365 237 I CB 0.672 38.664 38.000 -0.013 0.000 1.407 237 I HN 0.067 nan 8.210 nan 0.000 0.509 238 R N 4.657 125.146 120.500 -0.018 0.000 2.540 238 R HA 0.674 5.017 4.340 0.005 0.000 0.287 238 R C -0.254 176.031 176.300 -0.025 0.000 0.980 238 R CA -0.723 55.365 56.100 -0.020 0.000 0.966 238 R CB 1.543 31.831 30.300 -0.020 0.000 1.106 238 R HN 0.715 nan 8.270 nan 0.000 0.480 239 A N 0.971 123.777 122.820 -0.023 0.000 2.401 239 A HA 0.369 4.691 4.320 0.005 0.000 0.259 239 A C 1.007 178.579 177.584 -0.020 0.000 1.103 239 A CA -0.069 51.953 52.037 -0.025 0.000 0.789 239 A CB 0.510 19.499 19.000 -0.018 0.000 1.035 239 A HN 0.939 nan 8.150 nan 0.000 0.491 240 G N 0.557 109.347 108.800 -0.018 0.000 3.159 240 G HA2 0.430 4.392 3.960 0.005 0.000 0.232 240 G HA3 0.430 4.392 3.960 0.005 0.000 0.232 240 G C 0.150 175.084 174.900 0.057 0.000 1.116 240 G CA 0.796 45.901 45.100 0.008 0.000 0.767 240 G HN 1.681 nan 8.290 nan 0.000 0.547 241 V N -2.373 117.564 119.914 0.037 0.000 3.178 241 V HA 0.683 4.806 4.120 0.005 0.000 0.302 241 V C -0.634 175.472 176.094 0.020 0.000 1.262 241 V CA -1.490 60.850 62.300 0.067 0.000 1.030 241 V CB 1.774 33.669 31.823 0.119 0.000 1.074 241 V HN -0.029 nan 8.190 nan 0.000 0.438 245 A N 1.141 124.034 122.820 0.121 0.000 2.515 245 A HA 0.974 5.297 4.320 0.005 0.000 0.298 245 A C -0.832 176.968 177.584 0.359 0.000 1.059 245 A CA -0.167 52.035 52.037 0.275 0.000 0.698 245 A CB 2.176 21.306 19.000 0.218 0.000 1.289 245 A HN 0.735 nan 8.150 nan 0.000 0.404 246 S N 0.209 116.086 115.700 0.295 0.000 2.627 246 S HA 0.837 5.310 4.470 0.005 0.000 0.283 246 S C -0.088 174.528 174.600 0.026 0.000 1.127 246 S CA -0.443 57.861 58.200 0.173 0.000 0.863 246 S CB 1.367 64.626 63.200 0.100 0.000 1.121 246 S HN 0.883 nan 8.310 nan 0.000 0.479 247 S N 0.493 116.216 115.700 0.040 0.000 2.661 247 S HA 0.401 4.873 4.470 0.005 0.000 0.265 247 S C 1.313 175.906 174.600 -0.011 0.000 1.225 247 S CA -0.882 57.324 58.200 0.011 0.000 0.986 247 S CB 0.580 63.849 63.200 0.116 0.000 1.008 247 S HN 0.765 nan 8.310 nan 0.000 0.565 248 R N 0.704 121.203 120.500 -0.001 0.000 2.073 248 R HA -0.081 4.261 4.340 0.005 0.000 0.229 248 R C 0.234 176.533 176.300 -0.001 0.000 1.120 248 R CA 1.518 57.612 56.100 -0.011 0.000 0.967 248 R CB -0.441 29.856 30.300 -0.004 0.000 0.862 248 R HN 0.593 nan 8.270 nan 0.000 0.436 249 D N -0.435 119.975 120.400 0.015 0.000 2.354 249 D HA 0.195 4.838 4.640 0.005 0.000 0.209 249 D C 0.004 176.309 176.300 0.009 0.000 1.015 249 D CA 0.681 54.689 54.000 0.013 0.000 0.867 249 D CB 1.015 41.827 40.800 0.021 0.000 0.933 249 D HN 0.317 nan 8.370 nan 0.000 0.520 250 A N -0.101 122.723 122.820 0.006 0.000 2.522 250 A HA 0.379 4.702 4.320 0.005 0.000 0.294 250 A C -1.553 176.015 177.584 -0.027 0.000 1.001 250 A CA -0.764 51.265 52.037 -0.013 0.000 0.642 250 A CB 0.159 19.157 19.000 -0.003 0.000 1.326 250 A HN 0.004 nan 8.150 nan 0.000 0.435 251 I N 3.022 123.541 120.570 -0.084 0.000 2.256 251 I HA 0.227 4.400 4.170 0.005 0.000 0.294 251 I C 1.296 177.361 176.117 -0.087 0.000 1.127 251 I CA -0.056 61.151 61.300 -0.155 0.000 1.247 251 I CB 0.534 38.309 38.000 -0.374 0.000 1.460 251 I HN 0.788 nan 8.210 nan 0.000 0.511 252 T N 3.204 117.763 114.554 0.009 0.000 2.856 252 T HA 0.042 4.395 4.350 0.005 0.000 0.329 252 T C -1.654 173.089 174.700 0.072 0.000 1.094 252 T CA -0.946 61.195 62.100 0.069 0.000 1.112 252 T CB 0.609 69.572 68.868 0.159 0.000 1.009 252 T HN 0.277 nan 8.240 nan 0.000 0.550 253 P HA -0.098 nan 4.420 nan 0.000 0.217 253 P C 1.016 178.412 177.300 0.161 0.000 1.148 253 P CA 0.839 63.992 63.100 0.089 0.000 0.828 253 P CB -0.144 31.606 31.700 0.084 0.000 0.783 254 Y N 0.827 121.188 120.300 0.102 0.000 2.220 254 Y HA -0.099 4.454 4.550 0.004 0.000 0.291 254 Y C 2.023 178.100 175.900 0.295 0.000 1.129 254 Y CA 1.395 59.597 58.100 0.170 0.000 1.161 254 Y CB -0.706 37.866 38.460 0.187 0.000 0.997 254 Y HN -0.041 nan 8.280 nan 0.000 0.522 255 E N -0.101 120.167 120.200 0.113 0.000 2.110 255 E HA -0.245 4.108 4.350 0.005 0.000 0.193 255 E C 2.051 178.788 176.600 0.229 0.000 0.988 255 E CA 1.423 57.896 56.400 0.121 0.000 0.804 255 E CB -0.132 29.637 29.700 0.115 0.000 0.745 255 E HN 0.626 nan 8.360 nan 0.000 0.458 256 Q N 0.117 119.959 119.800 0.070 0.000 2.364 256 Q HA -0.110 4.233 4.340 0.005 0.000 0.207 256 Q C 2.096 178.161 176.000 0.107 0.000 0.970 256 Q CA 0.545 56.380 55.803 0.053 0.000 0.888 256 Q CB 0.010 28.721 28.738 -0.044 0.000 0.951 256 Q HN 0.349 nan 8.270 nan 0.000 0.469 257 L N -0.815 120.426 121.223 0.029 0.000 2.046 257 L HA -0.167 4.176 4.340 0.005 0.000 0.208 257 L C 1.850 178.604 176.870 -0.193 0.000 1.077 257 L CA 1.169 55.923 54.840 -0.143 0.000 0.747 257 L CB -0.369 41.490 42.059 -0.333 0.000 0.896 257 L HN 0.187 nan 8.230 nan 0.000 0.432 258 F N -1.133 118.766 119.950 -0.085 0.000 2.206 258 F HA -0.142 4.387 4.527 0.004 0.000 0.298 258 F C 2.178 177.981 175.800 0.005 0.000 1.090 258 F CA 1.120 59.072 58.000 -0.081 0.000 1.323 258 F CB -0.628 38.311 39.000 -0.102 0.000 1.028 258 F HN -0.116 nan 8.300 nan 0.000 0.492 259 F N 0.565 120.579 119.950 0.107 0.000 2.171 259 F HA -0.132 4.399 4.527 0.007 0.000 0.300 259 F C 2.367 178.175 175.800 0.014 0.000 1.090 259 F CA 1.313 59.344 58.000 0.052 0.000 1.293 259 F CB -0.596 38.422 39.000 0.029 0.000 1.013 259 F HN -0.168 nan 8.300 nan 0.000 0.486 260 R N -0.355 120.244 120.500 0.164 0.000 2.093 260 R HA 0.008 4.351 4.340 0.005 0.000 0.224 260 R C 2.412 178.728 176.300 0.025 0.000 1.101 260 R CA 1.021 57.158 56.100 0.061 0.000 0.979 260 R CB -0.805 29.502 30.300 0.012 0.000 0.877 260 R HN 0.250 nan 8.270 nan 0.000 0.441 261 A N 1.665 124.492 122.820 0.012 0.000 1.902 261 A HA -0.103 4.219 4.320 0.005 0.000 0.217 261 A C 2.405 180.055 177.584 0.109 0.000 1.181 261 A CA 1.697 53.771 52.037 0.061 0.000 0.623 261 A CB -0.562 18.421 19.000 -0.028 0.000 0.818 261 A HN 0.371 nan 8.150 nan 0.000 0.443 262 A N -0.091 122.757 122.820 0.046 0.000 1.877 262 A HA 0.161 4.483 4.320 0.005 0.000 0.216 262 A C 2.531 180.129 177.584 0.023 0.000 1.186 262 A CA 2.135 54.180 52.037 0.013 0.000 0.620 262 A CB -1.105 17.849 19.000 -0.076 0.000 0.822 262 A HN 1.086 nan 8.150 nan 0.000 0.443 263 A N -0.249 122.587 122.820 0.027 0.000 1.908 263 A HA -0.208 4.115 4.320 0.005 0.000 0.218 263 A C 2.278 179.883 177.584 0.035 0.000 1.181 263 A CA 1.655 53.708 52.037 0.026 0.000 0.627 263 A CB -0.523 18.498 19.000 0.035 0.000 0.818 263 A HN 0.546 nan 8.150 nan 0.000 0.445 264 R N -0.730 119.799 120.500 0.049 0.000 2.082 264 R HA -0.118 4.225 4.340 0.005 0.000 0.234 264 R C 2.109 178.501 176.300 0.154 0.000 1.136 264 R CA 1.718 57.855 56.100 0.062 0.000 0.935 264 R CB -0.842 29.449 30.300 -0.016 0.000 0.842 264 R HN 0.408 nan 8.270 nan 0.000 0.430 265 V N 1.421 121.463 119.914 0.213 0.000 2.392 265 V HA -0.268 3.855 4.120 0.005 0.000 0.249 265 V C 2.590 178.721 176.094 0.061 0.000 1.059 265 V CA 1.679 64.062 62.300 0.139 0.000 1.051 265 V CB -0.603 31.248 31.823 0.047 0.000 0.658 265 V HN 0.362 nan 8.190 nan 0.000 0.455 266 Q N 0.485 120.309 119.800 0.040 0.000 2.050 266 Q HA -0.216 4.127 4.340 0.005 0.000 0.202 266 Q C 2.469 178.480 176.000 0.018 0.000 0.980 266 Q CA 1.901 57.712 55.803 0.013 0.000 0.840 266 Q CB -0.166 28.572 28.738 -0.001 0.000 0.898 266 Q HN 0.581 nan 8.270 nan 0.000 0.424 267 R N 0.131 120.647 120.500 0.028 0.000 2.081 267 R HA -0.120 4.223 4.340 0.005 0.000 0.235 267 R C 2.283 178.602 176.300 0.032 0.000 1.131 267 R CA 1.651 57.766 56.100 0.025 0.000 0.960 267 R CB -0.068 30.244 30.300 0.021 0.000 0.856 267 R HN 0.371 nan 8.270 nan 0.000 0.436 268 E N -0.996 119.233 120.200 0.049 0.000 2.152 268 E HA -0.103 4.250 4.350 0.005 0.000 0.192 268 E C 1.436 178.055 176.600 0.032 0.000 0.983 268 E CA 1.620 58.051 56.400 0.053 0.000 0.818 268 E CB 0.258 30.015 29.700 0.096 0.000 0.758 268 E HN 0.466 nan 8.360 nan 0.000 0.467 269 T N -4.799 109.766 114.554 0.017 0.000 2.975 269 T HA 0.319 4.671 4.350 0.005 0.000 0.261 269 T C 1.541 176.219 174.700 -0.037 0.000 0.984 269 T CA 0.333 62.425 62.100 -0.012 0.000 0.911 269 T CB 1.003 69.855 68.868 -0.026 0.000 1.127 269 T HN 0.220 nan 8.240 nan 0.000 0.514 270 G N 1.277 110.066 108.800 -0.018 0.000 2.184 270 G HA2 -0.270 3.692 3.960 0.005 0.000 0.264 270 G HA3 -0.270 3.692 3.960 0.005 0.000 0.264 270 G C 0.308 175.172 174.900 -0.060 0.000 0.975 270 G CA 0.162 45.248 45.100 -0.024 0.000 0.642 270 G HN 0.963 nan 8.290 nan 0.000 0.536 271 V N 2.438 122.314 119.914 -0.064 0.000 2.720 271 V HA 0.368 4.490 4.120 0.005 0.000 0.307 271 V C -0.902 175.167 176.094 -0.042 0.000 1.071 271 V CA -0.435 61.831 62.300 -0.057 0.000 1.199 271 V CB 0.842 32.642 31.823 -0.039 0.000 0.900 271 V HN 0.236 nan 8.190 nan 0.000 0.494 272 P HA 0.327 nan 4.420 nan 0.000 0.272 272 P C -0.830 176.448 177.300 -0.037 0.000 1.240 272 P CA 0.032 63.087 63.100 -0.075 0.000 0.791 272 P CB 0.480 32.094 31.700 -0.144 0.000 0.978 273 I N 1.411 121.944 120.570 -0.061 0.000 2.512 273 I HA 0.391 4.563 4.170 0.005 0.000 0.287 273 I C -0.054 176.041 176.117 -0.037 0.000 1.069 273 I CA -0.806 60.464 61.300 -0.051 0.000 1.056 273 I CB 1.256 39.206 38.000 -0.084 0.000 1.229 273 I HN 0.247 nan 8.210 nan 0.000 0.429 274 I N 3.225 123.797 120.570 0.003 0.000 2.603 274 I HA 0.790 4.962 4.170 0.005 0.000 0.300 274 I C -0.130 175.988 176.117 0.001 0.000 1.017 274 I CA -0.217 61.103 61.300 0.034 0.000 1.098 274 I CB 2.238 40.312 38.000 0.125 0.000 1.279 274 I HN 0.562 nan 8.210 nan 0.000 0.437 275 T N 0.886 115.437 114.554 -0.005 0.000 2.910 275 T HA 0.505 4.858 4.350 0.005 0.000 0.287 275 T C -0.914 173.767 174.700 -0.031 0.000 1.050 275 T CA -0.542 61.554 62.100 -0.006 0.000 1.011 275 T CB 1.516 70.378 68.868 -0.009 0.000 1.195 275 T HN 0.924 nan 8.240 nan 0.000 0.540 276 H N 0.024 119.044 119.070 -0.083 0.000 2.489 276 H HA 0.642 5.201 4.556 0.004 0.000 0.343 276 H C -0.478 174.829 175.328 -0.034 0.000 1.086 276 H CA -0.425 55.528 56.048 -0.159 0.000 1.198 276 H CB 1.611 31.457 29.762 0.139 0.000 1.490 276 H HN 0.980 nan 8.280 nan 0.000 0.504 277 T N 2.154 116.456 114.554 -0.421 0.000 2.856 277 T HA 0.263 4.616 4.350 0.005 0.000 0.283 277 T C -0.253 174.174 174.700 -0.455 0.000 1.008 277 T CA -1.147 60.804 62.100 -0.248 0.000 0.997 277 T CB 1.834 70.645 68.868 -0.095 0.000 0.992 277 T HN 0.571 nan 8.240 nan 0.000 0.454 278 Q N 1.247 120.884 119.800 -0.272 0.000 2.296 278 Q HA 0.293 4.636 4.340 0.005 0.000 0.257 278 Q C -0.102 175.819 176.000 -0.131 0.000 0.942 278 Q CA 0.189 55.868 55.803 -0.207 0.000 0.939 278 Q CB 0.272 28.925 28.738 -0.141 0.000 1.198 278 Q HN 0.845 nan 8.270 nan 0.000 0.429 279 E N 3.175 123.299 120.200 -0.125 0.000 2.269 279 E HA -0.285 4.068 4.350 0.005 0.000 0.223 279 E C 0.255 176.766 176.600 -0.149 0.000 1.244 279 E CA 0.505 56.838 56.400 -0.112 0.000 0.713 279 E CB -1.773 27.884 29.700 -0.072 0.000 1.178 279 E HN 1.107 nan 8.360 nan 0.000 0.370 280 G N 0.189 108.887 108.800 -0.170 0.000 2.249 280 G HA2 -0.358 3.605 3.960 0.005 0.000 0.273 280 G HA3 -0.358 3.605 3.960 0.005 0.000 0.273 280 G C -0.012 174.688 174.900 -0.333 0.000 1.036 280 G CA 0.981 45.920 45.100 -0.268 0.000 0.824 280 G HN 0.383 nan 8.290 nan 0.000 0.504 281 Q N -1.811 117.931 119.800 -0.097 0.000 2.451 281 Q HA 0.607 4.950 4.340 0.005 0.000 0.281 281 Q C 0.574 176.637 176.000 0.105 0.000 1.099 281 Q CA -0.967 54.849 55.803 0.021 0.000 0.806 281 Q CB 1.512 30.231 28.738 -0.032 0.000 1.419 281 Q HN 0.147 nan 8.270 nan 0.000 0.427 282 Q N -1.261 118.618 119.800 0.131 0.000 2.342 282 Q HA -0.191 4.152 4.340 0.005 0.000 0.196 282 Q C 0.881 176.881 176.000 0.000 0.000 0.629 282 Q CA 1.214 57.041 55.803 0.041 0.000 1.365 282 Q CB -2.258 26.481 28.738 0.001 0.000 1.406 282 Q HN 1.067 nan 8.270 nan 0.000 0.840 283 G N 1.293 110.093 108.800 0.000 0.000 2.514 283 G HA2 -0.193 3.769 3.960 0.005 0.000 0.217 283 G HA3 -0.193 3.769 3.960 0.005 0.000 0.217 283 G C -0.999 173.776 174.900 -0.209 0.000 1.198 283 G CA 1.371 46.372 45.100 -0.165 0.000 0.780 283 G HN 0.410 nan 8.290 nan 0.000 0.565 284 P HA -0.049 nan 4.420 nan 0.000 0.216 284 P C 1.798 179.006 177.300 -0.154 0.000 1.153 284 P CA 1.274 64.282 63.100 -0.153 0.000 0.848 284 P CB -0.000 31.626 31.700 -0.123 0.000 0.787 285 Q N -0.484 119.248 119.800 -0.113 0.000 2.135 285 Q HA -0.185 4.158 4.340 0.005 0.000 0.204 285 Q C 2.306 178.221 176.000 -0.142 0.000 0.981 285 Q CA 1.605 57.337 55.803 -0.117 0.000 0.856 285 Q CB -0.872 27.811 28.738 -0.091 0.000 0.902 285 Q HN 0.393 nan 8.270 nan 0.000 0.425 286 Q N -0.685 119.060 119.800 -0.092 0.000 2.079 286 Q HA -0.084 4.259 4.340 0.005 0.000 0.200 286 Q C 2.045 178.042 176.000 -0.007 0.000 0.974 286 Q CA 1.253 57.076 55.803 0.033 0.000 0.840 286 Q CB -0.182 28.653 28.738 0.162 0.000 0.898 286 Q HN 0.447 nan 8.270 nan 0.000 0.430 287 A N 0.935 123.660 122.820 -0.158 0.000 1.898 287 A HA -0.222 4.101 4.320 0.005 0.000 0.216 287 A C 1.932 179.204 177.584 -0.521 0.000 1.181 287 A CA 1.660 53.528 52.037 -0.281 0.000 0.620 287 A CB -0.433 18.396 19.000 -0.284 0.000 0.819 287 A HN 0.314 nan 8.150 nan 0.000 0.442 288 E N 0.072 119.839 120.200 -0.722 0.000 2.017 288 E HA -0.192 4.161 4.350 0.005 0.000 0.193 288 E C 1.797 178.281 176.600 -0.195 0.000 0.997 288 E CA 1.547 57.632 56.400 -0.524 0.000 0.804 288 E CB -0.608 28.926 29.700 -0.278 0.000 0.757 288 E HN 0.332 nan 8.360 nan 0.000 0.448 289 L N 0.362 121.506 121.223 -0.132 0.000 1.971 289 L HA -0.144 4.199 4.340 0.005 0.000 0.215 289 L C 2.411 179.297 176.870 0.026 0.000 1.072 289 L CA 1.910 56.722 54.840 -0.047 0.000 0.758 289 L CB -0.889 41.125 42.059 -0.075 0.000 0.889 289 L HN 0.347 nan 8.230 nan 0.000 0.433 290 L N -0.966 120.303 121.223 0.077 0.000 2.042 290 L HA -0.233 4.110 4.340 0.005 0.000 0.210 290 L C 2.477 179.361 176.870 0.025 0.000 1.076 290 L CA 1.909 56.799 54.840 0.083 0.000 0.749 290 L CB -1.123 40.979 42.059 0.073 0.000 0.893 290 L HN 0.539 nan 8.230 nan 0.000 0.432 291 T N -3.781 110.769 114.554 -0.007 0.000 2.904 291 T HA -0.144 4.209 4.350 0.005 0.000 0.267 291 T C 2.038 176.747 174.700 0.015 0.000 1.059 291 T CA 1.063 63.168 62.100 0.009 0.000 1.137 291 T CB -0.503 68.382 68.868 0.029 0.000 0.879 291 T HN 0.432 nan 8.240 nan 0.000 0.467 292 S N 1.909 117.612 115.700 0.005 0.000 2.423 292 S HA 0.072 4.545 4.470 0.005 0.000 0.231 292 S C 1.896 176.502 174.600 0.009 0.000 1.014 292 S CA 0.531 58.736 58.200 0.009 0.000 0.965 292 S CB -0.930 62.270 63.200 -0.001 0.000 0.785 292 S HN 0.541 nan 8.310 nan 0.000 0.495 293 L N 1.060 122.292 121.223 0.016 0.000 2.599 293 L HA 0.297 4.640 4.340 0.005 0.000 0.230 293 L C 1.812 178.689 176.870 0.012 0.000 1.141 293 L CA 0.397 55.247 54.840 0.017 0.000 0.877 293 L CB -0.554 41.527 42.059 0.036 0.000 1.009 293 L HN 0.641 nan 8.230 nan 0.000 0.447 294 G N -0.210 108.598 108.800 0.012 0.000 2.141 294 G HA2 -0.229 3.734 3.960 0.005 0.000 0.231 294 G HA3 -0.229 3.734 3.960 0.005 0.000 0.231 294 G C 0.303 175.210 174.900 0.011 0.000 0.984 294 G CA -0.076 45.031 45.100 0.010 0.000 0.660 294 G HN 0.465 nan 8.290 nan 0.000 0.525 295 A N 0.092 122.919 122.820 0.013 0.000 2.354 295 A HA 0.552 4.875 4.320 0.005 0.000 0.269 295 A C 0.336 177.924 177.584 0.006 0.000 1.109 295 A CA 0.233 52.275 52.037 0.007 0.000 0.800 295 A CB 0.519 19.520 19.000 0.002 0.000 1.045 295 A HN 0.364 nan 8.150 nan 0.000 0.489 296 D N 3.290 123.691 120.400 0.002 0.000 2.382 296 D HA 0.120 4.762 4.640 0.005 0.000 0.259 296 D C -1.185 175.113 176.300 -0.004 0.000 1.224 296 D CA -1.641 52.361 54.000 0.002 0.000 0.894 296 D CB 0.991 41.792 40.800 0.002 0.000 1.127 296 D HN 0.246 nan 8.370 nan 0.000 0.487 297 P HA -0.116 nan 4.420 nan 0.000 0.225 297 P C 0.652 177.949 177.300 -0.005 0.000 1.148 297 P CA 0.599 63.705 63.100 0.010 0.000 0.779 297 P CB 0.213 31.933 31.700 0.035 0.000 0.780 298 A N -0.447 122.367 122.820 -0.011 0.000 2.238 298 A HA 0.072 4.395 4.320 0.005 0.000 0.208 298 A C 1.724 179.273 177.584 -0.059 0.000 1.177 298 A CA 0.393 52.415 52.037 -0.024 0.000 0.804 298 A CB -0.305 18.687 19.000 -0.013 0.000 0.823 298 A HN -0.035 nan 8.150 nan 0.000 0.482 299 R N -0.427 120.034 120.500 -0.066 0.000 2.659 299 R HA 0.437 4.779 4.340 0.005 0.000 0.418 299 R C -0.983 175.246 176.300 -0.119 0.000 1.076 299 R CA 0.135 56.169 56.100 -0.110 0.000 1.093 299 R CB 0.073 30.331 30.300 -0.070 0.000 1.400 299 R HN 0.398 nan 8.270 nan 0.000 0.583 300 I N 1.147 121.660 120.570 -0.095 0.000 2.466 300 I HA 0.419 4.592 4.170 0.005 0.000 0.289 300 I C -0.428 175.649 176.117 -0.067 0.000 1.026 300 I CA -0.600 60.655 61.300 -0.074 0.000 1.078 300 I CB 2.289 40.264 38.000 -0.042 0.000 1.249 300 I HN -0.150 nan 8.210 nan 0.000 0.429 301 M N 7.316 126.881 119.600 -0.057 0.000 2.142 301 M HA 0.503 4.986 4.480 0.005 0.000 0.299 301 M C -1.527 174.765 176.300 -0.014 0.000 0.960 301 M CA -0.681 54.605 55.300 -0.023 0.000 0.920 301 M CB 1.327 33.930 32.600 0.005 0.000 1.541 301 M HN 0.348 nan 8.290 nan 0.000 0.429 302 I N 4.374 124.932 120.570 -0.020 0.000 2.352 302 I HA 0.346 4.519 4.170 0.005 0.000 0.290 302 I C 0.961 177.040 176.117 -0.063 0.000 1.036 302 I CA 0.073 61.350 61.300 -0.039 0.000 1.336 302 I CB 0.440 38.409 38.000 -0.051 0.000 1.407 302 I HN 0.811 nan 8.210 nan 0.000 0.497 303 G N 4.474 113.202 108.800 -0.120 0.000 2.557 303 G HA2 0.272 4.235 3.960 0.005 0.000 0.292 303 G HA3 0.272 4.235 3.960 0.005 0.000 0.292 303 G C 0.173 174.901 174.900 -0.287 0.000 1.237 303 G CA -0.271 44.683 45.100 -0.244 0.000 0.978 303 G HN 0.791 nan 8.290 nan 0.000 0.498 304 H N -1.159 117.817 119.070 -0.157 0.000 2.636 304 H HA -0.128 4.431 4.556 0.004 0.000 0.312 304 H C 1.714 176.919 175.328 -0.205 0.000 1.106 304 H CA 0.833 56.759 56.048 -0.203 0.000 1.139 304 H CB -1.202 28.396 29.762 -0.272 0.000 1.423 304 H HN 0.303 nan 8.280 nan 0.000 0.407 305 M N 0.195 119.706 119.600 -0.148 0.000 2.394 305 M HA -0.061 4.422 4.480 0.005 0.000 0.264 305 M C 1.687 177.774 176.300 -0.354 0.000 1.073 305 M CA 1.250 56.425 55.300 -0.208 0.000 1.111 305 M CB -0.332 32.134 32.600 -0.224 0.000 1.401 305 M HN 0.338 nan 8.290 nan 0.000 0.448 306 D N -0.669 119.414 120.400 -0.528 0.000 2.350 306 D HA -0.076 4.567 4.640 0.005 0.000 0.216 306 D C 1.761 177.985 176.300 -0.128 0.000 0.968 306 D CA 1.075 54.808 54.000 -0.444 0.000 0.894 306 D CB -1.052 39.668 40.800 -0.132 0.000 0.909 306 D HN 0.360 nan 8.370 nan 0.000 0.520 307 G N -0.060 108.664 108.800 -0.127 0.000 2.509 307 G HA2 -0.212 3.751 3.960 0.005 0.000 0.218 307 G HA3 -0.212 3.751 3.960 0.005 0.000 0.218 307 G C 0.753 175.567 174.900 -0.144 0.000 1.124 307 G CA 0.011 45.040 45.100 -0.119 0.000 0.776 307 G HN 0.264 nan 8.290 nan 0.000 0.547 308 N N -0.169 118.442 118.700 -0.149 0.000 2.362 308 N HA 0.199 4.941 4.740 0.005 0.000 0.298 308 N C 0.910 176.476 175.510 0.093 0.000 1.048 308 N CA 0.173 53.087 53.050 -0.227 0.000 0.858 308 N CB 1.841 39.855 38.487 -0.789 0.000 1.218 308 N HN -0.009 nan 8.380 nan 0.000 0.488 309 T N -1.553 113.038 114.554 0.060 0.000 3.069 309 T HA 0.085 4.438 4.350 0.005 0.000 0.252 309 T C 0.177 174.972 174.700 0.158 0.000 1.053 309 T CA -0.174 61.999 62.100 0.122 0.000 0.964 309 T CB 0.048 68.945 68.868 0.048 0.000 1.005 309 T HN 0.324 nan 8.240 nan 0.000 0.532 310 D N 3.237 123.749 120.400 0.186 0.000 2.347 310 D HA 0.232 4.875 4.640 0.005 0.000 0.235 310 D C -1.372 175.155 176.300 0.379 0.000 1.149 310 D CA -2.479 51.632 54.000 0.185 0.000 0.850 310 D CB 2.100 42.964 40.800 0.107 0.000 1.061 310 D HN 0.041 nan 8.370 nan 0.000 0.487 311 P HA -0.112 nan 4.420 nan 0.000 0.222 311 P C 1.032 178.516 177.300 0.306 0.000 1.147 311 P CA 0.613 63.902 63.100 0.314 0.000 0.790 311 P CB 0.231 31.996 31.700 0.107 0.000 0.780 312 A N -0.611 122.339 122.820 0.218 0.000 1.972 312 A HA -0.213 4.110 4.320 0.005 0.000 0.219 312 A C 2.296 179.969 177.584 0.149 0.000 1.169 312 A CA 1.297 53.423 52.037 0.149 0.000 0.635 312 A CB -1.841 17.227 19.000 0.114 0.000 0.810 312 A HN 0.204 nan 8.150 nan 0.000 0.446 313 Y N 0.356 120.679 120.300 0.040 0.000 2.200 313 Y HA -0.230 4.322 4.550 0.004 0.000 0.290 313 Y C 2.321 178.111 175.900 -0.182 0.000 1.137 313 Y CA 2.342 60.384 58.100 -0.097 0.000 1.163 313 Y CB -0.378 37.966 38.460 -0.194 0.000 0.988 313 Y HN 0.519 nan 8.280 nan 0.000 0.518 314 H N -0.609 118.489 119.070 0.046 0.000 2.395 314 H HA 0.033 4.592 4.556 0.005 0.000 0.299 314 H C 2.229 177.439 175.328 -0.197 0.000 1.070 314 H CA 1.610 57.599 56.048 -0.099 0.000 1.356 314 H CB -0.236 29.534 29.762 0.013 0.000 1.401 314 H HN 0.224 nan 8.280 nan 0.000 0.524 315 R N 0.446 120.934 120.500 -0.020 0.000 2.120 315 R HA -0.132 4.210 4.340 0.005 0.000 0.234 315 R C 2.157 178.406 176.300 -0.084 0.000 1.123 315 R CA 1.298 57.344 56.100 -0.091 0.000 0.975 315 R CB -0.021 30.305 30.300 0.042 0.000 0.866 315 R HN 0.494 nan 8.270 nan 0.000 0.446 316 E N -0.001 120.141 120.200 -0.096 0.000 2.106 316 E HA -0.137 4.216 4.350 0.005 0.000 0.192 316 E C 1.216 177.752 176.600 -0.106 0.000 0.984 316 E CA 1.455 57.793 56.400 -0.104 0.000 0.806 316 E CB 0.206 29.847 29.700 -0.099 0.000 0.750 316 E HN 0.241 nan 8.360 nan 0.000 0.458 317 T N 1.522 115.980 114.554 -0.159 0.000 2.777 317 T HA -0.093 4.260 4.350 0.005 0.000 0.266 317 T C 1.926 176.626 174.700 0.000 0.000 1.040 317 T CA 0.918 62.979 62.100 -0.065 0.000 1.141 317 T CB -0.179 68.552 68.868 -0.229 0.000 0.868 317 T HN 0.155 nan 8.240 nan 0.000 0.444 318 L N 0.415 121.584 121.223 -0.091 0.000 2.191 318 L HA -0.056 4.287 4.340 0.005 0.000 0.212 318 L C 2.854 179.717 176.870 -0.012 0.000 1.103 318 L CA 1.080 55.879 54.840 -0.069 0.000 0.769 318 L CB -0.486 41.422 42.059 -0.252 0.000 0.908 318 L HN 0.158 nan 8.230 nan 0.000 0.438 319 R N -0.824 119.631 120.500 -0.074 0.000 2.139 319 R HA -0.169 4.174 4.340 0.005 0.000 0.243 319 R C 2.075 178.258 176.300 -0.194 0.000 1.145 319 R CA 1.087 57.108 56.100 -0.132 0.000 0.976 319 R CB -0.329 29.834 30.300 -0.229 0.000 0.866 319 R HN 0.479 nan 8.270 nan 0.000 0.449 320 H N -1.071 117.992 119.070 -0.012 0.000 2.561 320 H HA 0.009 4.567 4.556 0.004 0.000 0.278 320 H C 1.444 176.773 175.328 0.000 0.000 1.014 320 H CA 1.220 57.262 56.048 -0.010 0.000 1.211 320 H CB 0.307 30.055 29.762 -0.023 0.000 1.365 320 H HN 0.550 nan 8.280 nan 0.000 0.594 321 G N 0.604 109.450 108.800 0.076 0.000 2.176 321 G HA2 -0.309 3.654 3.960 0.005 0.000 0.253 321 G HA3 -0.309 3.654 3.960 0.005 0.000 0.253 321 G C 0.648 175.582 174.900 0.057 0.000 0.979 321 G CA 0.482 45.620 45.100 0.063 0.000 0.641 321 G HN 0.469 nan 8.290 nan 0.000 0.530 322 V N -1.211 118.740 119.914 0.063 0.000 3.036 322 V HA 0.876 4.999 4.120 0.005 0.000 0.308 322 V C 0.663 176.772 176.094 0.025 0.000 1.070 322 V CA 0.035 62.354 62.300 0.031 0.000 1.056 322 V CB 1.550 33.386 31.823 0.022 0.000 1.084 322 V HN 0.536 nan 8.190 nan 0.000 0.471 323 S N 2.735 118.441 115.700 0.010 0.000 2.646 323 S HA 0.785 5.258 4.470 0.005 0.000 0.276 323 S C -0.106 174.509 174.600 0.025 0.000 1.222 323 S CA -0.421 57.794 58.200 0.025 0.000 1.014 323 S CB 1.109 64.318 63.200 0.015 0.000 0.991 323 S HN 0.997 nan 8.310 nan 0.000 0.533 324 I N -1.525 119.079 120.570 0.057 0.000 2.730 324 I HA 0.937 5.110 4.170 0.005 0.000 0.298 324 I C -0.746 175.450 176.117 0.132 0.000 1.089 324 I CA -1.378 59.958 61.300 0.059 0.000 1.041 324 I CB 1.962 39.991 38.000 0.048 0.000 1.235 324 I HN 0.602 nan 8.210 nan 0.000 0.423 325 A N 4.245 127.119 122.820 0.090 0.000 2.355 325 A HA 0.772 5.095 4.320 0.005 0.000 0.317 325 A C -1.347 176.310 177.584 0.122 0.000 1.094 325 A CA -0.372 51.761 52.037 0.159 0.000 0.764 325 A CB 0.799 19.869 19.000 0.117 0.000 1.230 325 A HN 0.604 nan 8.150 nan 0.000 0.448 326 F N 2.287 122.261 119.950 0.040 0.000 2.425 326 F HA 0.216 4.746 4.527 0.006 0.000 0.354 326 F C 0.400 176.212 175.800 0.020 0.000 1.162 326 F CA -0.698 57.325 58.000 0.039 0.000 1.250 326 F CB 0.889 39.897 39.000 0.013 0.000 1.579 326 F HN 0.669 nan 8.300 nan 0.000 0.589 327 D N -0.598 119.879 120.400 0.128 0.000 2.388 327 D HA 0.082 4.725 4.640 0.005 0.000 0.221 327 D C 0.765 177.126 176.300 0.101 0.000 1.133 327 D CA -0.031 54.025 54.000 0.093 0.000 0.831 327 D CB 0.014 40.836 40.800 0.036 0.000 0.962 327 D HN 0.342 nan 8.370 nan 0.000 0.502 328 R N 0.491 121.059 120.500 0.113 0.000 2.668 328 R HA 0.324 4.667 4.340 0.005 0.000 0.435 328 R C -0.202 176.205 176.300 0.178 0.000 1.059 328 R CA -0.507 55.672 56.100 0.131 0.000 1.073 328 R CB 0.677 30.959 30.300 -0.030 0.000 1.401 328 R HN 0.174 nan 8.270 nan 0.000 0.590 329 I N 0.772 121.457 120.570 0.192 0.000 2.598 329 I HA 0.015 4.188 4.170 0.005 0.000 0.284 329 I C 1.293 177.671 176.117 0.435 0.000 1.140 329 I CA 1.097 62.527 61.300 0.218 0.000 1.420 329 I CB 0.732 38.773 38.000 0.067 0.000 1.387 329 I HN 0.596 nan 8.210 nan 0.000 0.553 330 G N 5.189 114.236 108.800 0.412 0.000 2.278 330 G HA2 -0.230 3.733 3.960 0.005 0.000 0.210 330 G HA3 -0.230 3.733 3.960 0.005 0.000 0.210 330 G C -0.205 174.816 174.900 0.201 0.000 1.000 330 G CA -0.592 44.739 45.100 0.385 0.000 0.635 330 G HN 0.461 nan 8.290 nan 0.000 0.495 331 L N 2.688 123.946 121.223 0.058 0.000 2.288 331 L HA 0.629 4.972 4.340 0.005 0.000 0.283 331 L C 0.170 176.954 176.870 -0.143 0.000 1.072 331 L CA -0.445 54.225 54.840 -0.285 0.000 0.862 331 L CB 0.552 42.210 42.059 -0.668 0.000 1.245 331 L HN 0.345 nan 8.230 nan 0.000 0.432 332 Q N 3.852 123.598 119.800 -0.089 0.000 2.307 332 Q HA 0.559 4.902 4.340 0.005 0.000 0.262 332 Q C 0.978 176.941 176.000 -0.061 0.000 0.961 332 Q CA -0.210 55.565 55.803 -0.047 0.000 0.882 332 Q CB 1.604 30.343 28.738 0.002 0.000 1.264 332 Q HN 0.873 nan 8.270 nan 0.000 0.446 333 G N 2.513 111.278 108.800 -0.057 0.000 2.196 333 G HA2 -0.340 3.622 3.960 0.005 0.000 0.268 333 G HA3 -0.340 3.622 3.960 0.005 0.000 0.268 333 G C 0.265 175.121 174.900 -0.073 0.000 0.975 333 G CA 0.501 45.569 45.100 -0.053 0.000 0.648 333 G HN 0.573 nan 8.290 nan 0.000 0.538 334 M N 1.699 121.230 119.600 -0.114 0.000 2.921 334 M HA 0.447 4.929 4.480 0.005 0.000 0.319 334 M C 1.207 177.447 176.300 -0.101 0.000 1.710 334 M CA -0.051 55.168 55.300 -0.135 0.000 1.471 334 M CB -0.539 31.915 32.600 -0.243 0.000 1.832 334 M HN 1.406 nan 8.290 nan 0.000 0.467 335 V N 6.684 126.558 119.914 -0.067 0.000 5.868 335 V HA -0.184 3.939 4.120 0.005 0.000 0.152 335 V C 0.943 177.008 176.094 -0.049 0.000 0.726 335 V CA 1.702 63.974 62.300 -0.047 0.000 0.519 335 V CB -1.567 30.235 31.823 -0.035 0.000 0.388 335 V HN 1.412 nan 8.190 nan 0.000 0.380 336 G N 2.990 111.759 108.800 -0.052 0.000 3.038 336 G HA2 -0.088 3.874 3.960 0.005 0.000 0.197 336 G HA3 -0.088 3.874 3.960 0.005 0.000 0.197 336 G C 0.493 175.352 174.900 -0.068 0.000 1.925 336 G CA 0.167 45.233 45.100 -0.056 0.000 1.405 336 G HN 2.320 nan 8.290 nan 0.000 0.524 337 T N 3.061 117.563 114.554 -0.087 0.000 2.923 337 T HA 0.432 4.785 4.350 0.005 0.000 0.309 337 T C -1.286 173.379 174.700 -0.059 0.000 1.059 337 T CA 0.499 62.547 62.100 -0.088 0.000 1.133 337 T CB 1.287 70.084 68.868 -0.120 0.000 1.053 337 T HN 0.584 nan 8.240 nan 0.000 0.530 338 P HA 0.261 nan 4.420 nan 0.000 0.293 338 P C 0.183 177.484 177.300 0.002 0.000 1.304 338 P CA -0.507 62.585 63.100 -0.014 0.000 0.767 338 P CB 0.500 32.201 31.700 0.002 0.000 1.247 339 T N -3.391 111.174 114.554 0.018 0.000 2.902 339 T HA 0.219 4.572 4.350 0.005 0.000 0.280 339 T C 0.855 175.591 174.700 0.060 0.000 0.992 339 T CA -0.361 61.759 62.100 0.033 0.000 1.015 339 T CB 0.156 69.042 68.868 0.030 0.000 1.044 339 T HN 0.139 nan 8.240 nan 0.000 0.520 340 D N 0.838 121.288 120.400 0.084 0.000 2.178 340 D HA -0.002 4.640 4.640 0.005 0.000 0.201 340 D C 2.308 178.654 176.300 0.075 0.000 0.980 340 D CA 1.535 55.599 54.000 0.107 0.000 0.842 340 D CB -0.700 40.198 40.800 0.163 0.000 0.948 340 D HN 0.747 nan 8.370 nan 0.000 0.472 341 A N 0.971 123.828 122.820 0.061 0.000 1.908 341 A HA -0.249 4.074 4.320 0.005 0.000 0.218 341 A C 2.062 179.669 177.584 0.038 0.000 1.181 341 A CA 1.701 53.763 52.037 0.043 0.000 0.627 341 A CB -0.556 18.465 19.000 0.036 0.000 0.818 341 A HN 0.246 nan 8.150 nan 0.000 0.445 342 E N -0.666 119.561 120.200 0.045 0.000 2.106 342 E HA -0.147 4.206 4.350 0.005 0.000 0.192 342 E C 2.346 178.990 176.600 0.074 0.000 0.984 342 E CA 0.908 57.337 56.400 0.048 0.000 0.806 342 E CB -0.161 29.565 29.700 0.043 0.000 0.750 342 E HN 0.541 nan 8.360 nan 0.000 0.458 343 R N 0.600 121.164 120.500 0.106 0.000 2.073 343 R HA -0.110 4.233 4.340 0.005 0.000 0.234 343 R C 2.476 178.822 176.300 0.076 0.000 1.134 343 R CA 1.102 57.319 56.100 0.195 0.000 0.952 343 R CB -0.438 30.005 30.300 0.237 0.000 0.850 343 R HN 0.189 nan 8.270 nan 0.000 0.433 344 L N 0.252 121.480 121.223 0.008 0.000 2.131 344 L HA -0.165 4.177 4.340 0.005 0.000 0.210 344 L C 2.723 179.558 176.870 -0.059 0.000 1.092 344 L CA 1.046 55.848 54.840 -0.063 0.000 0.759 344 L CB -0.481 41.556 42.059 -0.036 0.000 0.903 344 L HN 0.248 nan 8.230 nan 0.000 0.435 345 S N -0.115 115.575 115.700 -0.017 0.000 2.356 345 S HA -0.152 4.320 4.470 0.005 0.000 0.223 345 S C 1.968 176.551 174.600 -0.028 0.000 1.032 345 S CA 1.498 59.690 58.200 -0.014 0.000 1.005 345 S CB -0.143 63.061 63.200 0.007 0.000 0.867 345 S HN 0.189 nan 8.310 nan 0.000 0.449 346 V N 1.962 121.864 119.914 -0.019 0.000 2.343 346 V HA -0.108 4.014 4.120 0.005 0.000 0.247 346 V C 2.482 178.502 176.094 -0.124 0.000 1.051 346 V CA 1.752 64.025 62.300 -0.045 0.000 1.036 346 V CB -0.714 31.100 31.823 -0.014 0.000 0.654 346 V HN 0.462 nan 8.190 nan 0.000 0.451 347 L N 0.594 121.660 121.223 -0.261 0.000 2.046 347 L HA -0.188 4.155 4.340 0.005 0.000 0.208 347 L C 2.820 179.566 176.870 -0.207 0.000 1.077 347 L CA 2.239 56.817 54.840 -0.436 0.000 0.747 347 L CB -0.755 40.945 42.059 -0.599 0.000 0.896 347 L HN 0.620 nan 8.230 nan 0.000 0.432 348 T N -5.415 109.059 114.554 -0.134 0.000 2.915 348 T HA -0.140 4.213 4.350 0.005 0.000 0.269 348 T C 1.725 176.403 174.700 -0.036 0.000 1.071 348 T CA 1.482 63.537 62.100 -0.075 0.000 1.132 348 T CB -0.443 68.392 68.868 -0.054 0.000 0.878 348 T HN 0.178 nan 8.240 nan 0.000 0.479 349 T N 2.226 116.764 114.554 -0.027 0.000 2.732 349 T HA 0.186 4.539 4.350 0.005 0.000 0.261 349 T C 1.877 176.609 174.700 0.054 0.000 1.040 349 T CA 1.010 63.118 62.100 0.013 0.000 1.145 349 T CB -0.452 68.427 68.868 0.018 0.000 0.866 349 T HN 0.295 nan 8.240 nan 0.000 0.427 350 L N 0.533 121.789 121.223 0.055 0.000 2.083 350 L HA -0.051 4.292 4.340 0.005 0.000 0.209 350 L C 2.460 179.445 176.870 0.191 0.000 1.083 350 L CA 1.062 56.015 54.840 0.187 0.000 0.752 350 L CB -0.605 41.508 42.059 0.090 0.000 0.899 350 L HN 0.248 nan 8.230 nan 0.000 0.433 351 L N -0.364 120.890 121.223 0.052 0.000 2.083 351 L HA -0.118 4.225 4.340 0.005 0.000 0.209 351 L C 2.371 179.249 176.870 0.012 0.000 1.083 351 L CA 1.310 56.164 54.840 0.023 0.000 0.752 351 L CB -0.784 41.257 42.059 -0.030 0.000 0.899 351 L HN 0.306 nan 8.230 nan 0.000 0.433 352 G N -1.216 107.589 108.800 0.008 0.000 2.848 352 G HA2 -0.086 3.876 3.960 0.005 0.000 0.208 352 G HA3 -0.086 3.876 3.960 0.005 0.000 0.208 352 G C 1.067 175.958 174.900 -0.015 0.000 1.152 352 G CA -0.011 45.086 45.100 -0.006 0.000 0.789 352 G HN 0.393 nan 8.290 nan 0.000 0.531 353 E N -0.639 119.556 120.200 -0.010 0.000 2.538 353 E HA 0.284 4.637 4.350 0.005 0.000 0.207 353 E C 1.461 177.905 176.600 -0.260 0.000 1.002 353 E CA 0.073 56.421 56.400 -0.087 0.000 0.952 353 E CB 0.524 30.233 29.700 0.016 0.000 1.031 353 E HN 0.277 nan 8.360 nan 0.000 0.476 354 G N 1.242 109.953 108.800 -0.149 0.000 2.147 354 G HA2 -0.306 3.657 3.960 0.005 0.000 0.244 354 G HA3 -0.306 3.657 3.960 0.005 0.000 0.244 354 G C 0.143 174.951 174.900 -0.152 0.000 1.005 354 G CA 0.110 45.115 45.100 -0.158 0.000 0.713 354 G HN 0.342 nan 8.290 nan 0.000 0.515 355 Y N 0.032 120.332 120.300 -0.001 0.000 2.470 355 Y HA 0.455 5.008 4.550 0.005 0.000 0.302 355 Y C 2.499 178.403 175.900 0.007 0.000 1.194 355 Y CA 0.601 58.707 58.100 0.010 0.000 1.271 355 Y CB -0.151 38.326 38.460 0.028 0.000 1.092 355 Y HN 0.405 nan 8.280 nan 0.000 0.513 356 A N -0.104 122.783 122.820 0.112 0.000 1.986 356 A HA -0.210 4.113 4.320 0.005 0.000 0.220 356 A C 1.876 179.498 177.584 0.064 0.000 1.171 356 A CA 2.028 54.104 52.037 0.065 0.000 0.640 356 A CB -0.332 18.684 19.000 0.026 0.000 0.811 356 A HN 0.351 nan 8.150 nan 0.000 0.451 357 D N -0.938 119.502 120.400 0.068 0.000 2.371 357 D HA -0.045 4.598 4.640 0.005 0.000 0.221 357 D C 1.162 177.503 176.300 0.069 0.000 0.986 357 D CA 0.545 54.579 54.000 0.056 0.000 0.899 357 D CB 0.009 40.836 40.800 0.045 0.000 0.902 357 D HN 0.287 nan 8.370 nan 0.000 0.530 358 R N -0.145 120.416 120.500 0.101 0.000 2.508 358 R HA 0.296 4.639 4.340 0.005 0.000 0.300 358 R C 0.167 176.524 176.300 0.096 0.000 0.970 358 R CA -0.172 55.984 56.100 0.094 0.000 1.102 358 R CB 0.712 31.084 30.300 0.121 0.000 1.246 358 R HN 0.127 nan 8.270 nan 0.000 0.539 359 L N 1.439 122.719 121.223 0.096 0.000 2.322 359 L HA 0.522 4.865 4.340 0.005 0.000 0.281 359 L C -0.610 176.316 176.870 0.092 0.000 1.014 359 L CA -0.846 54.058 54.840 0.107 0.000 0.815 359 L CB 1.508 43.600 42.059 0.055 0.000 1.247 359 L HN -0.246 nan 8.230 nan 0.000 0.421 360 L N 3.789 125.092 121.223 0.133 0.000 2.333 360 L HA 0.655 4.998 4.340 0.005 0.000 0.263 360 L C -0.750 176.194 176.870 0.123 0.000 1.014 360 L CA -0.259 54.652 54.840 0.118 0.000 0.820 360 L CB 2.187 44.332 42.059 0.143 0.000 1.352 360 L HN 0.376 nan 8.230 nan 0.000 0.421 361 L N 0.438 121.703 121.223 0.071 0.000 2.386 361 L HA 0.826 5.169 4.340 0.005 0.000 0.271 361 L C -0.382 176.472 176.870 -0.027 0.000 0.993 361 L CA -0.227 54.627 54.840 0.024 0.000 0.819 361 L CB 1.945 43.975 42.059 -0.049 0.000 1.294 361 L HN 0.577 nan 8.230 nan 0.000 0.414 362 S N -1.069 114.593 115.700 -0.063 0.000 2.672 362 S HA 0.455 4.927 4.470 0.005 0.000 0.271 362 S C -0.360 174.134 174.600 -0.176 0.000 1.171 362 S CA -0.442 57.685 58.200 -0.121 0.000 0.817 362 S CB 1.277 64.528 63.200 0.085 0.000 1.150 362 S HN 0.766 nan 8.310 nan 0.000 0.478 363 H N 0.485 119.657 119.070 0.170 0.000 2.615 363 H HA 0.359 4.918 4.556 0.004 0.000 0.275 363 H C -0.012 175.499 175.328 0.305 0.000 0.981 363 H CA 0.543 56.726 56.048 0.226 0.000 1.252 363 H CB 0.233 30.099 29.762 0.173 0.000 1.447 363 H HN 0.616 nan 8.280 nan 0.000 0.498 364 D N 1.016 121.646 120.400 0.383 0.000 2.835 364 D HA -0.158 4.485 4.640 0.005 0.000 0.230 364 D C -0.285 176.238 176.300 0.372 0.000 1.130 364 D CA 0.662 54.909 54.000 0.412 0.000 0.738 364 D CB -1.240 39.744 40.800 0.308 0.000 1.090 364 D HN 0.451 nan 8.370 nan 0.000 0.433 365 S N -0.733 115.034 115.700 0.112 0.000 2.645 365 S HA 0.665 5.137 4.470 0.005 0.000 0.266 365 S C 0.607 175.040 174.600 -0.277 0.000 1.258 365 S CA -0.749 57.234 58.200 -0.361 0.000 0.990 365 S CB 1.623 64.687 63.200 -0.226 0.000 0.967 365 S HN 0.302 nan 8.310 nan 0.000 0.556 366 I N 1.533 121.805 120.570 -0.496 0.000 2.439 366 I HA 0.243 4.416 4.170 0.005 0.000 0.285 366 I C -0.167 175.897 176.117 -0.088 0.000 1.021 366 I CA -0.664 60.360 61.300 -0.460 0.000 1.091 366 I CB 1.406 38.767 38.000 -1.065 0.000 1.242 366 I HN 0.786 nan 8.210 nan 0.000 0.439 367 W N 2.947 124.142 121.300 -0.175 0.000 2.476 367 W HA 0.005 4.668 4.660 0.005 0.000 0.281 367 W C 0.943 177.504 176.519 0.070 0.000 1.230 367 W CA 0.250 57.569 57.345 -0.043 0.000 1.287 367 W CB -0.611 28.859 29.460 0.017 0.000 1.108 367 W HN 0.465 nan 8.180 nan 0.000 0.567 368 H N -2.606 116.564 119.070 0.167 0.000 3.017 368 H HA 0.242 4.801 4.556 0.005 0.000 0.340 368 H C -1.323 174.072 175.328 0.112 0.000 1.014 368 H CA -1.152 55.007 56.048 0.185 0.000 1.341 368 H CB 0.570 30.463 29.762 0.219 0.000 1.739 368 H HN -0.249 nan 8.280 nan 0.000 0.506 369 W N 5.539 126.736 121.300 -0.172 0.000 2.218 369 W HA 0.342 5.004 4.660 0.004 0.000 0.326 369 W C -0.312 176.206 176.519 -0.002 0.000 1.276 369 W CA -0.425 56.898 57.345 -0.036 0.000 1.210 369 W CB 0.670 30.125 29.460 -0.008 0.000 1.143 369 W HN 0.349 nan 8.180 nan 0.000 0.563 370 L N 3.382 124.744 121.223 0.231 0.000 2.357 370 L HA 0.717 5.060 4.340 0.005 0.000 0.273 370 L C 1.081 178.083 176.870 0.220 0.000 1.080 370 L CA -0.029 54.864 54.840 0.089 0.000 0.803 370 L CB 0.586 42.351 42.059 -0.489 0.000 1.174 370 L HN 0.778 nan 8.230 nan 0.000 0.443 371 G N 1.925 110.890 108.800 0.276 0.000 2.615 371 G HA2 -0.248 3.714 3.960 0.005 0.000 0.218 371 G HA3 -0.248 3.714 3.960 0.005 0.000 0.218 371 G C -0.434 174.578 174.900 0.187 0.000 1.339 371 G CA -0.458 44.805 45.100 0.271 0.000 0.884 371 G HN 0.716 nan 8.290 nan 0.000 0.559 372 R N 1.770 122.349 120.500 0.132 0.000 2.489 372 R HA 0.393 4.736 4.340 0.005 0.000 0.287 372 R C -1.478 174.838 176.300 0.025 0.000 1.053 372 R CA -0.568 55.572 56.100 0.068 0.000 1.036 372 R CB 0.246 30.570 30.300 0.040 0.000 0.966 372 R HN 0.512 nan 8.270 nan 0.000 0.432 373 P HA 0.013 nan 4.420 nan 0.000 0.262 373 P C -2.470 174.732 177.300 -0.164 0.000 1.182 373 P CA -0.810 62.247 63.100 -0.073 0.000 0.761 373 P CB -0.088 31.583 31.700 -0.048 0.000 0.795 374 P HA 0.055 nan 4.420 nan 0.000 0.260 374 P C -0.273 176.886 177.300 -0.235 0.000 1.185 374 P CA 0.484 63.317 63.100 -0.445 0.000 0.763 374 P CB 0.103 31.277 31.700 -0.876 0.000 0.776 375 A N 5.101 127.821 122.820 -0.168 0.000 2.343 375 A HA 0.350 4.672 4.320 0.005 0.000 0.305 375 A C 0.160 177.690 177.584 -0.089 0.000 1.308 375 A CA -0.515 51.462 52.037 -0.100 0.000 0.949 375 A CB -0.497 18.459 19.000 -0.073 0.000 1.148 375 A HN 0.520 nan 8.150 nan 0.000 0.545 376 I N 4.759 125.290 120.570 -0.065 0.000 2.297 376 I HA 0.208 4.381 4.170 0.005 0.000 0.291 376 I C -1.732 174.371 176.117 -0.022 0.000 1.033 376 I CA -1.661 59.618 61.300 -0.036 0.000 1.253 376 I CB 0.866 38.863 38.000 -0.004 0.000 1.396 376 I HN 0.498 nan 8.210 nan 0.000 0.476 377 P HA -0.084 nan 4.420 nan 0.000 0.273 377 P C 0.698 177.993 177.300 -0.009 0.000 1.248 377 P CA -0.041 63.048 63.100 -0.018 0.000 0.817 377 P CB 0.777 32.465 31.700 -0.020 0.000 0.995 378 E N -0.029 120.166 120.200 -0.008 0.000 2.086 378 E HA -0.043 4.310 4.350 0.005 0.000 0.190 378 E C 1.831 178.430 176.600 -0.002 0.000 0.975 378 E CA 1.483 57.881 56.400 -0.003 0.000 0.813 378 E CB -0.893 28.804 29.700 -0.004 0.000 0.768 378 E HN 0.395 nan 8.360 nan 0.000 0.457 379 A N 0.347 123.164 122.820 -0.005 0.000 2.066 379 A HA 0.130 4.453 4.320 0.005 0.000 0.218 379 A C 2.210 179.791 177.584 -0.005 0.000 1.157 379 A CA 1.390 53.423 52.037 -0.005 0.000 0.670 379 A CB -0.525 18.470 19.000 -0.009 0.000 0.804 379 A HN 0.299 nan 8.150 nan 0.000 0.453 380 A N -0.460 122.357 122.820 -0.006 0.000 2.119 380 A HA 0.182 4.505 4.320 0.005 0.000 0.216 380 A C 1.825 179.416 177.584 0.011 0.000 1.152 380 A CA 0.657 52.691 52.037 -0.005 0.000 0.708 380 A CB -0.319 18.676 19.000 -0.009 0.000 0.805 380 A HN 0.357 nan 8.150 nan 0.000 0.460 381 L N 0.512 121.745 121.223 0.018 0.000 1.997 381 L HA -0.165 4.178 4.340 0.005 0.000 0.216 381 L C -0.054 176.837 176.870 0.036 0.000 1.074 381 L CA 2.756 57.616 54.840 0.032 0.000 0.763 381 L CB -2.524 39.550 42.059 0.024 0.000 0.890 381 L HN 0.305 nan 8.230 nan 0.000 0.434 382 P HA -0.147 nan 4.420 nan 0.000 0.217 382 P C 1.508 178.820 177.300 0.020 0.000 1.150 382 P CA 1.886 64.998 63.100 0.021 0.000 0.832 382 P CB 0.002 31.710 31.700 0.013 0.000 0.787 383 A N 0.379 123.202 122.820 0.005 0.000 1.978 383 A HA -0.120 4.202 4.320 0.005 0.000 0.220 383 A C 2.191 179.767 177.584 -0.015 0.000 1.170 383 A CA 2.346 54.370 52.037 -0.023 0.000 0.636 383 A CB -1.408 17.560 19.000 -0.052 0.000 0.810 383 A HN 0.262 nan 8.150 nan 0.000 0.448 384 V N -3.909 116.040 119.914 0.058 0.000 3.578 384 V HA 0.208 4.330 4.120 0.005 0.000 0.290 384 V C 1.664 177.908 176.094 0.251 0.000 1.376 384 V CA 0.875 63.292 62.300 0.196 0.000 1.083 384 V CB -0.275 31.736 31.823 0.313 0.000 0.911 384 V HN 0.425 nan 8.190 nan 0.000 0.433 385 K N 1.078 121.561 120.400 0.138 0.000 2.059 385 K HA -0.243 4.079 4.320 0.005 0.000 0.212 385 K C 1.118 177.801 176.600 0.138 0.000 1.050 385 K CA 2.352 58.707 56.287 0.113 0.000 0.927 385 K CB -0.129 32.405 32.500 0.056 0.000 0.714 385 K HN 0.558 nan 8.250 nan 0.000 0.447 386 D N -1.101 119.327 120.400 0.046 0.000 2.358 386 D HA -0.033 4.610 4.640 0.005 0.000 0.224 386 D C -0.363 175.886 176.300 -0.085 0.000 1.123 386 D CA 0.004 53.893 54.000 -0.184 0.000 0.833 386 D CB -0.144 40.182 40.800 -0.790 0.000 0.946 386 D HN 0.266 nan 8.370 nan 0.000 0.505 387 W N 3.481 124.768 121.300 -0.021 0.000 1.518 387 W HA 0.126 4.789 4.660 0.006 0.000 0.426 387 W C -0.340 176.227 176.519 0.081 0.000 0.675 387 W CA -0.462 56.906 57.345 0.039 0.000 1.936 387 W CB -0.915 28.604 29.460 0.098 0.000 1.749 387 W HN 0.045 nan 8.180 nan 0.000 0.247 388 H N 0.446 119.475 119.070 -0.069 0.000 3.046 388 H HA 0.410 4.969 4.556 0.005 0.000 0.363 388 H C -2.215 172.863 175.328 -0.416 0.000 1.203 388 H CA -2.156 53.753 56.048 -0.232 0.000 1.169 388 H CB 1.272 30.945 29.762 -0.149 0.000 1.851 388 H HN -0.156 nan 8.280 nan 0.000 0.546 389 P HA -0.122 nan 4.420 nan 0.000 0.229 389 P C 0.495 177.519 177.300 -0.461 0.000 1.150 389 P CA 0.933 63.618 63.100 -0.692 0.000 0.765 389 P CB 0.394 31.974 31.700 -0.201 0.000 0.783 390 L N -2.199 118.946 121.223 -0.130 0.000 2.640 390 L HA 0.132 4.475 4.340 0.005 0.000 0.230 390 L C 2.512 179.483 176.870 0.170 0.000 1.123 390 L CA -0.034 54.863 54.840 0.095 0.000 0.900 390 L CB -0.957 41.218 42.059 0.192 0.000 1.146 390 L HN -0.002 nan 8.230 nan 0.000 0.484 391 H N 1.357 120.268 119.070 -0.264 0.000 2.353 391 H HA -0.123 4.436 4.556 0.004 0.000 0.300 391 H C 2.057 177.487 175.328 0.170 0.000 1.090 391 H CA 1.825 57.823 56.048 -0.084 0.000 1.327 391 H CB 0.097 29.708 29.762 -0.251 0.000 1.383 391 H HN 0.219 nan 8.280 nan 0.000 0.508 392 I N -0.727 120.040 120.570 0.329 0.000 2.233 392 I HA -0.236 3.937 4.170 0.005 0.000 0.243 392 I C 2.506 178.640 176.117 0.030 0.000 1.093 392 I CA 1.248 62.551 61.300 0.005 0.000 1.380 392 I CB -0.272 37.683 38.000 -0.076 0.000 1.067 392 I HN 0.173 nan 8.210 nan 0.000 0.413 393 S N 0.383 116.144 115.700 0.103 0.000 2.383 393 S HA -0.202 4.271 4.470 0.005 0.000 0.229 393 S C 1.441 176.078 174.600 0.061 0.000 1.030 393 S CA 1.640 59.880 58.200 0.068 0.000 1.002 393 S CB -0.234 63.011 63.200 0.074 0.000 0.829 393 S HN 0.440 nan 8.310 nan 0.000 0.467 394 D N 0.139 120.597 120.400 0.096 0.000 2.301 394 D HA 0.078 4.721 4.640 0.005 0.000 0.206 394 D C 1.100 177.460 176.300 0.099 0.000 0.979 394 D CA 0.657 54.717 54.000 0.100 0.000 0.874 394 D CB -0.031 40.850 40.800 0.136 0.000 0.968 394 D HN 0.341 nan 8.370 nan 0.000 0.510 395 D N -0.430 120.030 120.400 0.100 0.000 2.602 395 D HA 0.060 4.703 4.640 0.005 0.000 0.284 395 D C 2.139 178.429 176.300 -0.018 0.000 1.065 395 D CA -0.117 53.936 54.000 0.088 0.000 0.923 395 D CB 0.723 41.677 40.800 0.257 0.000 1.373 395 D HN 0.013 nan 8.370 nan 0.000 0.492 396 I N 1.860 122.348 120.570 -0.137 0.000 2.133 396 I HA -0.121 4.051 4.170 0.005 0.000 0.238 396 I C 2.663 178.732 176.117 -0.080 0.000 1.074 396 I CA 0.880 62.090 61.300 -0.150 0.000 1.342 396 I CB -1.196 36.661 38.000 -0.239 0.000 1.053 396 I HN -0.019 nan 8.210 nan 0.000 0.404 397 L N 0.379 121.567 121.223 -0.059 0.000 2.127 397 L HA -0.160 4.183 4.340 0.005 0.000 0.211 397 L C -0.252 176.605 176.870 -0.022 0.000 1.089 397 L CA 1.560 56.378 54.840 -0.037 0.000 0.757 397 L CB -1.936 40.111 42.059 -0.020 0.000 0.899 397 L HN 0.217 nan 8.230 nan 0.000 0.434 398 P HA -0.073 nan 4.420 nan 0.000 0.222 398 P C 1.091 178.388 177.300 -0.005 0.000 1.157 398 P CA 0.884 63.983 63.100 -0.002 0.000 0.816 398 P CB 0.137 31.844 31.700 0.012 0.000 0.813 399 D N -0.567 119.828 120.400 -0.008 0.000 2.117 399 D HA -0.102 4.541 4.640 0.005 0.000 0.198 399 D C 1.863 178.151 176.300 -0.021 0.000 0.982 399 D CA 1.081 55.076 54.000 -0.008 0.000 0.828 399 D CB -0.563 40.233 40.800 -0.006 0.000 0.967 399 D HN 0.024 nan 8.370 nan 0.000 0.464 400 L N 0.096 121.298 121.223 -0.035 0.000 2.017 400 L HA -0.148 4.195 4.340 0.005 0.000 0.208 400 L C 2.734 179.586 176.870 -0.030 0.000 1.073 400 L CA 0.908 55.722 54.840 -0.043 0.000 0.745 400 L CB -0.329 41.694 42.059 -0.059 0.000 0.894 400 L HN -0.026 nan 8.230 nan 0.000 0.432 401 R N 0.711 121.197 120.500 -0.023 0.000 2.083 401 R HA -0.175 4.168 4.340 0.005 0.000 0.237 401 R C 2.187 178.480 176.300 -0.012 0.000 1.137 401 R CA 1.740 57.831 56.100 -0.016 0.000 0.951 401 R CB -0.795 29.498 30.300 -0.010 0.000 0.851 401 R HN 0.533 nan 8.270 nan 0.000 0.434 402 R N 0.403 120.898 120.500 -0.009 0.000 2.316 402 R HA 0.055 4.398 4.340 0.005 0.000 0.202 402 R C 1.484 177.779 176.300 -0.007 0.000 1.029 402 R CA 0.850 56.947 56.100 -0.005 0.000 1.018 402 R CB -0.144 30.155 30.300 -0.000 0.000 0.888 402 R HN 0.077 nan 8.270 nan 0.000 0.471 403 R N 0.087 120.580 120.500 -0.012 0.000 2.317 403 R HA 0.147 4.490 4.340 0.005 0.000 0.208 403 R C 0.666 176.957 176.300 -0.015 0.000 0.914 403 R CA 0.608 56.699 56.100 -0.014 0.000 1.060 403 R CB 0.865 31.153 30.300 -0.020 0.000 1.015 403 R HN 0.579 nan 8.270 nan 0.000 0.498 404 G N 0.704 109.495 108.800 -0.015 0.000 2.231 404 G HA2 -0.178 3.784 3.960 0.005 0.000 0.206 404 G HA3 -0.178 3.784 3.960 0.005 0.000 0.206 404 G C 0.153 175.043 174.900 -0.017 0.000 0.996 404 G CA -0.641 44.451 45.100 -0.014 0.000 0.645 404 G HN 0.057 nan 8.290 nan 0.000 0.498 405 I N 3.105 123.662 120.570 -0.022 0.000 2.648 405 I HA 0.283 4.455 4.170 0.005 0.000 0.284 405 I C 1.565 177.670 176.117 -0.019 0.000 1.153 405 I CA 0.637 61.922 61.300 -0.025 0.000 1.426 405 I CB 0.266 38.244 38.000 -0.036 0.000 1.381 405 I HN 0.405 nan 8.210 nan 0.000 0.571 406 T N 1.751 116.295 114.554 -0.017 0.000 2.882 406 T HA 0.159 4.511 4.350 0.005 0.000 0.287 406 T C 1.054 175.747 174.700 -0.011 0.000 1.014 406 T CA -0.560 61.533 62.100 -0.013 0.000 1.049 406 T CB 1.427 70.289 68.868 -0.011 0.000 1.001 406 T HN 0.715 nan 8.240 nan 0.000 0.525 407 E N 0.354 120.549 120.200 -0.008 0.000 2.160 407 E HA -0.224 4.128 4.350 0.005 0.000 0.195 407 E C 1.851 178.448 176.600 -0.004 0.000 0.991 407 E CA 1.436 57.832 56.400 -0.006 0.000 0.810 407 E CB -0.019 29.679 29.700 -0.003 0.000 0.742 407 E HN 0.892 nan 8.360 nan 0.000 0.466 408 E N -0.023 120.175 120.200 -0.004 0.000 2.107 408 E HA -0.189 4.164 4.350 0.005 0.000 0.191 408 E C 2.132 178.730 176.600 -0.002 0.000 0.982 408 E CA 0.868 57.266 56.400 -0.002 0.000 0.809 408 E CB 0.126 29.824 29.700 -0.003 0.000 0.756 408 E HN 0.321 nan 8.360 nan 0.000 0.459 409 Q N -0.268 119.528 119.800 -0.007 0.000 2.119 409 Q HA -0.127 4.216 4.340 0.005 0.000 0.201 409 Q C 2.245 178.239 176.000 -0.009 0.000 0.972 409 Q CA 1.257 57.055 55.803 -0.008 0.000 0.847 409 Q CB 0.199 28.928 28.738 -0.015 0.000 0.903 409 Q HN 0.207 nan 8.270 nan 0.000 0.433 410 V N 0.095 120.002 119.914 -0.012 0.000 2.307 410 V HA -0.187 3.936 4.120 0.005 0.000 0.245 410 V C 2.180 178.273 176.094 -0.002 0.000 1.045 410 V CA 2.029 64.322 62.300 -0.012 0.000 1.024 410 V CB -0.941 30.874 31.823 -0.013 0.000 0.651 410 V HN 0.531 nan 8.190 nan 0.000 0.449 411 G N -1.254 107.548 108.800 0.003 0.000 2.432 411 G HA2 -0.317 3.645 3.960 0.005 0.000 0.219 411 G HA3 -0.317 3.645 3.960 0.005 0.000 0.219 411 G C 1.498 176.407 174.900 0.016 0.000 1.135 411 G CA 0.961 46.067 45.100 0.010 0.000 0.767 411 G HN 0.484 nan 8.290 nan 0.000 0.550 412 Q N 0.189 119.997 119.800 0.013 0.000 2.046 412 Q HA 0.055 4.398 4.340 0.005 0.000 0.200 412 Q C 2.554 178.571 176.000 0.028 0.000 0.975 412 Q CA 1.366 57.181 55.803 0.019 0.000 0.836 412 Q CB -0.330 28.417 28.738 0.015 0.000 0.896 412 Q HN 0.518 nan 8.270 nan 0.000 0.428 413 M N -0.644 118.968 119.600 0.021 0.000 2.099 413 M HA -0.115 4.367 4.480 0.005 0.000 0.262 413 M C 2.124 178.448 176.300 0.040 0.000 1.067 413 M CA 2.075 57.392 55.300 0.027 0.000 1.124 413 M CB -0.483 32.119 32.600 0.003 0.000 1.353 413 M HN 0.391 nan 8.290 nan 0.000 0.410 414 T N -2.869 111.704 114.554 0.031 0.000 3.014 414 T HA 0.065 4.418 4.350 0.005 0.000 0.263 414 T C 1.500 176.230 174.700 0.050 0.000 1.078 414 T CA 0.744 62.867 62.100 0.038 0.000 1.135 414 T CB -0.161 68.721 68.868 0.024 0.000 0.895 414 T HN 0.189 nan 8.240 nan 0.000 0.480 415 V N 0.517 120.459 119.914 0.046 0.000 2.948 415 V HA 0.380 4.503 4.120 0.005 0.000 0.234 415 V C 2.925 179.053 176.094 0.057 0.000 1.205 415 V CA 0.596 62.927 62.300 0.051 0.000 1.234 415 V CB -0.827 31.017 31.823 0.036 0.000 1.020 415 V HN 0.499 nan 8.190 nan 0.000 0.491 416 G N 1.254 110.080 108.800 0.044 0.000 2.514 416 G HA2 -0.291 3.672 3.960 0.005 0.000 0.217 416 G HA3 -0.291 3.672 3.960 0.005 0.000 0.217 416 G C 1.334 176.263 174.900 0.049 0.000 1.198 416 G CA 1.478 46.602 45.100 0.040 0.000 0.780 416 G HN 0.492 nan 8.290 nan 0.000 0.565 417 N N 1.585 120.317 118.700 0.054 0.000 2.043 417 N HA -0.052 4.691 4.740 0.005 0.000 0.193 417 N C -0.223 175.338 175.510 0.084 0.000 1.037 417 N CA 1.498 54.581 53.050 0.056 0.000 0.851 417 N CB -1.507 37.016 38.487 0.061 0.000 1.027 417 N HN 0.221 nan 8.380 nan 0.000 0.422 418 P HA -0.088 nan 4.420 nan 0.000 0.216 418 P C 1.019 178.484 177.300 0.274 0.000 1.150 418 P CA 1.705 64.995 63.100 0.317 0.000 0.843 418 P CB -0.082 31.768 31.700 0.250 0.000 0.787 419 A N -0.549 122.362 122.820 0.151 0.000 1.933 419 A HA -0.199 4.123 4.320 0.005 0.000 0.218 419 A C 2.379 180.014 177.584 0.084 0.000 1.175 419 A CA 1.686 53.794 52.037 0.118 0.000 0.628 419 A CB -1.017 18.028 19.000 0.074 0.000 0.814 419 A HN 0.059 nan 8.150 nan 0.000 0.444 420 R N -0.728 119.798 120.500 0.043 0.000 2.075 420 R HA 0.143 4.486 4.340 0.005 0.000 0.226 420 R C 2.057 178.331 176.300 -0.043 0.000 1.114 420 R CA 0.917 57.021 56.100 0.006 0.000 0.972 420 R CB -0.337 29.959 30.300 -0.007 0.000 0.869 420 R HN 0.488 nan 8.270 nan 0.000 0.437 421 L N -0.172 120.970 121.223 -0.136 0.000 2.017 421 L HA -0.136 4.207 4.340 0.005 0.000 0.208 421 L C 1.290 177.839 176.870 -0.534 0.000 1.073 421 L CA 1.613 56.204 54.840 -0.416 0.000 0.745 421 L CB -0.055 41.579 42.059 -0.708 0.000 0.894 421 L HN 0.259 nan 8.230 nan 0.000 0.432 422 F N -1.243 118.730 119.950 0.037 0.000 2.678 422 F HA 0.258 4.787 4.527 0.004 0.000 0.291 422 F C 1.610 177.442 175.800 0.055 0.000 1.123 422 F CA 0.062 58.080 58.000 0.029 0.000 1.395 422 F CB -0.664 38.343 39.000 0.012 0.000 1.121 422 F HN -0.054 nan 8.300 nan 0.000 0.592 423 G N 0.000 108.937 108.800 0.228 0.000 5.446 423 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 423 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 423 G CA 0.000 45.224 45.100 0.206 0.000 0.502 423 G HN 0.000 nan 8.290 nan 0.000 0.925