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 3gth_1_A DATA FIRST_RESID 92 DATA SEQUENCE GDAPGGAHXM TAQTVTGAVA AAQLGATLPH EHVIFGYPGY AGDVTLGPFD DATA SEQUENCE HAAALASCTE TARALLARGI QTVVDATPNG CGRNPAFLRE VSEATGLQIL DATA SEQUENCE CATGFYYEGG GATTYFKFRA SLGDAESEIY EMMRTEVTEG IAGTGIRAGV DATA SEQUENCE IXLASSRDAI TPYEQLFFRA AARVQRETGV PIITHTQEGQ QGPQQAELLT DATA SEQUENCE SLGADPARIM IGHMDGNTDP AYHRETLRHG VSIAFDRIGL QGIVGTPTDA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 92 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 92 G C 0.000 174.901 174.900 0.001 0.000 0.946 92 G CA 0.000 45.100 45.100 0.000 0.000 0.502 93 D N 1.486 121.889 120.400 0.004 0.000 2.467 93 D HA 0.661 5.300 4.640 -0.002 0.000 0.220 93 D C 0.428 176.727 176.300 -0.002 0.000 1.103 93 D CA 0.245 54.247 54.000 0.004 0.000 0.886 93 D CB 0.721 41.528 40.800 0.012 0.000 1.025 93 D HN 0.622 nan 8.370 nan 0.000 0.514 94 A N 4.069 126.885 122.820 -0.006 0.000 2.293 94 A HA 0.645 4.964 4.320 -0.002 0.000 0.302 94 A C -2.266 175.311 177.584 -0.011 0.000 1.119 94 A CA -1.379 50.650 52.037 -0.013 0.000 0.823 94 A CB 0.354 19.342 19.000 -0.020 0.000 1.097 94 A HN 0.410 nan 8.150 nan 0.000 0.491 95 P HA 0.264 nan 4.420 nan 0.000 0.262 95 P C 0.002 177.302 177.300 -0.000 0.000 1.199 95 P CA 0.666 63.767 63.100 0.002 0.000 0.763 95 P CB 0.722 32.437 31.700 0.024 0.000 0.790 96 G N 2.115 110.920 108.800 0.009 0.000 2.574 96 G HA2 0.637 4.596 3.960 -0.002 0.000 0.306 96 G HA3 0.637 4.596 3.960 -0.002 0.000 0.306 96 G C -0.212 174.700 174.900 0.021 0.000 1.334 96 G CA -0.131 44.974 45.100 0.008 0.000 0.954 96 G HN 0.781 nan 8.290 nan 0.000 0.500 97 G N 0.408 109.224 108.800 0.027 0.000 2.278 97 G HA2 0.518 4.477 3.960 -0.002 0.000 0.265 97 G HA3 0.518 4.477 3.960 -0.002 0.000 0.265 97 G C 0.181 175.117 174.900 0.060 0.000 1.329 97 G CA 0.003 45.125 45.100 0.037 0.000 1.017 97 G HN 1.793 nan 8.290 nan 0.000 0.472 98 A N -0.100 122.757 122.820 0.062 0.000 2.536 98 A HA 0.561 4.880 4.320 -0.002 0.000 0.234 98 A C 0.474 178.139 177.584 0.136 0.000 1.076 98 A CA 1.641 53.725 52.037 0.078 0.000 0.769 98 A CB 0.102 19.135 19.000 0.055 0.000 1.020 98 A HN 2.125 nan 8.150 nan 0.000 0.508 102 T N 1.520 115.893 114.554 -0.302 0.000 2.903 102 T HA 0.529 4.878 4.350 -0.002 0.000 0.314 102 T C 0.520 175.173 174.700 -0.078 0.000 1.078 102 T CA 0.194 62.227 62.100 -0.111 0.000 1.114 102 T CB 0.540 69.419 68.868 0.017 0.000 0.987 102 T HN 0.762 nan 8.240 nan 0.000 0.548 103 A N 4.699 127.518 122.820 -0.001 0.000 2.573 103 A HA 0.127 4.446 4.320 -0.002 0.000 0.250 103 A C 0.510 178.096 177.584 0.004 0.000 1.049 103 A CA 0.163 52.216 52.037 0.026 0.000 0.767 103 A CB -0.064 18.980 19.000 0.073 0.000 0.965 103 A HN 0.766 nan 8.150 nan 0.000 0.514 104 Q N 1.712 121.509 119.800 -0.005 0.000 2.314 104 Q HA 0.429 4.768 4.340 -0.002 0.000 0.259 104 Q C 0.436 176.424 176.000 -0.020 0.000 0.951 104 Q CA 0.043 55.836 55.803 -0.015 0.000 0.909 104 Q CB 1.627 30.352 28.738 -0.022 0.000 1.236 104 Q HN 0.925 nan 8.270 nan 0.000 0.444 105 T N -2.895 111.645 114.554 -0.024 0.000 2.938 105 T HA 0.374 4.723 4.350 -0.002 0.000 0.285 105 T C 1.243 175.921 174.700 -0.036 0.000 1.028 105 T CA -0.448 61.630 62.100 -0.037 0.000 1.005 105 T CB 0.882 69.730 68.868 -0.034 0.000 1.157 105 T HN 0.295 nan 8.240 nan 0.000 0.550 106 V N -1.153 118.734 119.914 -0.045 0.000 3.241 106 V HA 0.080 4.199 4.120 -0.002 0.000 0.269 106 V C 1.648 177.723 176.094 -0.032 0.000 1.151 106 V CA 1.538 63.814 62.300 -0.040 0.000 1.158 106 V CB -2.040 29.753 31.823 -0.050 0.000 0.764 106 V HN 1.108 nan 8.190 nan 0.000 0.508 107 T N -3.087 111.449 114.554 -0.029 0.000 3.084 107 T HA 0.641 4.990 4.350 -0.002 0.000 0.270 107 T C 0.793 175.484 174.700 -0.016 0.000 1.008 107 T CA 0.400 62.486 62.100 -0.022 0.000 0.900 107 T CB 0.306 69.160 68.868 -0.023 0.000 1.084 107 T HN 1.678 nan 8.240 nan 0.000 0.538 108 G N 0.941 109.731 108.800 -0.016 0.000 2.353 108 G HA2 0.412 4.371 3.960 -0.002 0.000 0.615 108 G HA3 0.412 4.371 3.960 -0.002 0.000 0.615 108 G C -0.427 174.468 174.900 -0.009 0.000 1.280 108 G CA -0.542 44.551 45.100 -0.011 0.000 1.000 108 G HN 0.901 nan 8.290 nan 0.000 0.516 109 A N -1.173 121.644 122.820 -0.005 0.000 2.511 109 A HA 0.645 4.964 4.320 -0.002 0.000 0.242 109 A C 0.508 178.096 177.584 0.007 0.000 1.069 109 A CA 0.710 52.746 52.037 -0.001 0.000 0.763 109 A CB 0.999 19.999 19.000 0.001 0.000 1.001 109 A HN 2.285 nan 8.150 nan 0.000 0.498 110 V N 2.283 122.206 119.914 0.014 0.000 2.760 110 V HA 0.671 4.790 4.120 -0.002 0.000 0.309 110 V C 0.399 176.516 176.094 0.038 0.000 1.077 110 V CA -0.122 62.191 62.300 0.022 0.000 0.910 110 V CB 1.622 33.456 31.823 0.018 0.000 1.008 110 V HN 1.617 nan 8.190 nan 0.000 0.424 111 A N 4.744 127.588 122.820 0.040 0.000 2.445 111 A HA 0.617 4.936 4.320 -0.002 0.000 0.242 111 A C 1.574 179.195 177.584 0.062 0.000 1.075 111 A CA 0.508 52.577 52.037 0.053 0.000 0.777 111 A CB 0.685 19.710 19.000 0.042 0.000 1.013 111 A HN 2.019 nan 8.150 nan 0.000 0.493 112 A N 2.211 125.078 122.820 0.078 0.000 1.948 112 A HA 0.055 4.374 4.320 -0.002 0.000 0.220 112 A C 2.250 179.874 177.584 0.066 0.000 1.177 112 A CA 2.389 54.476 52.037 0.084 0.000 0.636 112 A CB -0.869 18.183 19.000 0.087 0.000 0.815 112 A HN 1.769 nan 8.150 nan 0.000 0.449 113 A N -0.883 121.968 122.820 0.051 0.000 2.121 113 A HA -0.086 4.233 4.320 -0.002 0.000 0.218 113 A C 1.850 179.457 177.584 0.038 0.000 1.154 113 A CA 1.276 53.338 52.037 0.041 0.000 0.679 113 A CB -0.349 18.670 19.000 0.031 0.000 0.795 113 A HN 0.701 nan 8.150 nan 0.000 0.458 114 Q N -0.549 119.274 119.800 0.039 0.000 2.280 114 Q HA 0.301 4.640 4.340 -0.002 0.000 0.201 114 Q C 1.281 177.301 176.000 0.034 0.000 0.890 114 Q CA -0.144 55.679 55.803 0.032 0.000 0.947 114 Q CB 0.066 28.820 28.738 0.027 0.000 1.081 114 Q HN 0.623 nan 8.270 nan 0.000 0.502 115 L N 0.052 121.302 121.223 0.046 0.000 2.109 115 L HA -0.003 4.336 4.340 -0.002 0.000 0.207 115 L C 1.323 178.218 176.870 0.042 0.000 1.086 115 L CA 0.852 55.721 54.840 0.047 0.000 0.760 115 L CB -0.866 41.240 42.059 0.077 0.000 0.910 115 L HN 0.409 nan 8.230 nan 0.000 0.437 116 G N -0.127 108.700 108.800 0.045 0.000 2.601 116 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.252 116 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.252 116 G C 0.058 174.986 174.900 0.047 0.000 1.294 116 G CA -0.346 44.778 45.100 0.040 0.000 0.912 116 G HN 0.590 nan 8.290 nan 0.000 0.574 117 A N -0.577 122.268 122.820 0.041 0.000 2.477 117 A HA 0.627 4.946 4.320 -0.002 0.000 0.246 117 A C 0.695 178.308 177.584 0.048 0.000 1.078 117 A CA 1.631 53.696 52.037 0.047 0.000 0.770 117 A CB 0.136 19.161 19.000 0.041 0.000 1.011 117 A HN 1.660 nan 8.150 nan 0.000 0.494 118 T N 2.332 116.919 114.554 0.056 0.000 2.909 118 T HA 0.521 4.870 4.350 -0.002 0.000 0.299 118 T C -0.630 174.101 174.700 0.051 0.000 1.073 118 T CA -0.361 61.763 62.100 0.041 0.000 0.999 118 T CB 1.100 69.987 68.868 0.030 0.000 1.098 118 T HN 0.467 nan 8.240 nan 0.000 0.477 119 L N 4.568 125.818 121.223 0.044 0.000 2.276 119 L HA 0.345 4.684 4.340 -0.002 0.000 0.286 119 L C -1.340 175.534 176.870 0.006 0.000 1.024 119 L CA -2.132 52.752 54.840 0.072 0.000 0.826 119 L CB 1.909 44.064 42.059 0.160 0.000 1.211 119 L HN 0.449 nan 8.230 nan 0.000 0.422 120 P HA -0.105 nan 4.420 nan 0.000 0.237 120 P C -0.046 177.280 177.300 0.044 0.000 1.178 120 P CA 0.896 63.989 63.100 -0.011 0.000 0.766 120 P CB 0.104 31.938 31.700 0.224 0.000 0.876 121 H N -0.669 118.381 119.070 -0.034 0.000 3.221 121 H HA 0.275 4.829 4.556 -0.002 0.000 0.324 121 H C -0.719 174.558 175.328 -0.085 0.000 1.212 121 H CA -0.398 55.614 56.048 -0.059 0.000 1.624 121 H CB 0.744 30.537 29.762 0.051 0.000 1.899 121 H HN -0.206 nan 8.280 nan 0.000 0.538 122 E N 2.471 122.583 120.200 -0.146 0.000 2.456 122 E HA 0.324 4.673 4.350 -0.002 0.000 0.276 122 E C -0.945 175.249 176.600 -0.676 0.000 0.981 122 E CA -0.965 55.325 56.400 -0.183 0.000 0.814 122 E CB 1.985 31.688 29.700 0.006 0.000 1.382 122 E HN 0.557 nan 8.360 nan 0.000 0.459 123 H N 0.564 119.423 119.070 -0.351 0.000 3.078 123 H HA 0.215 4.770 4.556 -0.001 0.000 0.319 123 H C 0.955 175.809 175.328 -0.790 0.000 0.995 123 H CA -0.249 55.526 56.048 -0.454 0.000 1.417 123 H CB 1.363 30.922 29.762 -0.338 0.000 1.598 123 H HN 0.123 nan 8.280 nan 0.000 0.515 124 V N 3.928 123.368 119.914 -0.790 0.000 2.237 124 V HA -0.166 3.953 4.120 -0.002 0.000 0.245 124 V C 1.335 177.287 176.094 -0.236 0.000 1.046 124 V CA 1.790 63.584 62.300 -0.843 0.000 1.007 124 V CB -0.125 31.388 31.823 -0.516 0.000 0.638 124 V HN 0.636 nan 8.190 nan 0.000 0.445 125 I N -3.832 116.654 120.570 -0.140 0.000 2.785 125 I HA 0.756 4.925 4.170 -0.002 0.000 0.302 125 I C -1.124 174.889 176.117 -0.174 0.000 1.069 125 I CA -0.848 60.381 61.300 -0.119 0.000 1.045 125 I CB 2.431 40.322 38.000 -0.183 0.000 1.236 125 I HN 0.093 nan 8.210 nan 0.000 0.429 126 F N 2.175 121.829 119.950 -0.492 0.000 2.672 126 F HA 0.774 5.299 4.527 -0.002 0.000 0.311 126 F C -0.972 174.440 175.800 -0.645 0.000 1.113 126 F CA -0.195 57.426 58.000 -0.631 0.000 0.996 126 F CB 2.137 40.637 39.000 -0.833 0.000 1.286 126 F HN 0.830 nan 8.300 nan 0.000 0.441 127 G N 3.554 111.561 108.800 -1.321 0.000 2.731 127 G HA2 0.417 4.376 3.960 -0.002 0.000 0.298 127 G HA3 0.417 4.376 3.960 -0.002 0.000 0.298 127 G C -2.158 172.327 174.900 -0.691 0.000 1.424 127 G CA -0.637 43.939 45.100 -0.873 0.000 1.029 127 G HN 0.681 nan 8.290 nan 0.000 0.518 128 Y N 1.272 121.573 120.300 0.001 0.000 2.497 128 Y HA 0.192 4.741 4.550 -0.001 0.000 0.334 128 Y C -1.529 174.478 175.900 0.179 0.000 1.199 128 Y CA -1.323 56.860 58.100 0.139 0.000 1.425 128 Y CB 1.009 39.660 38.460 0.319 0.000 1.291 128 Y HN 0.261 nan 8.280 nan 0.000 0.562 129 P HA -0.028 nan 4.420 nan 0.000 0.258 129 P C 0.479 177.834 177.300 0.091 0.000 1.187 129 P CA 1.755 64.935 63.100 0.132 0.000 0.767 129 P CB 0.240 31.994 31.700 0.090 0.000 0.770 130 G N 3.316 112.101 108.800 -0.026 0.000 2.380 130 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.197 130 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.197 130 G C 0.906 175.764 174.900 -0.071 0.000 1.001 130 G CA 0.183 45.252 45.100 -0.052 0.000 0.668 130 G HN 0.528 nan 8.290 nan 0.000 0.483 131 Y N 0.860 121.177 120.300 0.029 0.000 2.181 131 Y HA 0.152 4.701 4.550 -0.001 0.000 0.284 131 Y C 2.683 178.586 175.900 0.005 0.000 1.179 131 Y CA 1.916 60.036 58.100 0.034 0.000 1.179 131 Y CB -0.945 37.531 38.460 0.027 0.000 0.973 131 Y HN 0.544 nan 8.280 nan 0.000 0.519 132 A N 1.350 123.633 122.820 -0.895 0.000 1.969 132 A HA 0.012 4.331 4.320 -0.002 0.000 0.218 132 A C 2.420 179.869 177.584 -0.225 0.000 1.169 132 A CA 1.293 52.986 52.037 -0.572 0.000 0.635 132 A CB -1.583 16.988 19.000 -0.716 0.000 0.810 132 A HN 0.650 nan 8.150 nan 0.000 0.445 133 G N -0.962 107.724 108.800 -0.190 0.000 2.625 133 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.214 133 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.214 133 G C 0.765 175.642 174.900 -0.038 0.000 1.132 133 G CA 1.117 46.160 45.100 -0.094 0.000 0.782 133 G HN 0.490 nan 8.290 nan 0.000 0.538 134 D N -0.572 119.823 120.400 -0.008 0.000 2.525 134 D HA 0.145 4.784 4.640 -0.002 0.000 0.229 134 D C 1.888 178.220 176.300 0.052 0.000 1.202 134 D CA -0.325 53.696 54.000 0.034 0.000 0.828 134 D CB 0.381 41.221 40.800 0.068 0.000 1.008 134 D HN -0.045 nan 8.370 nan 0.000 0.493 135 V N -0.374 119.559 119.914 0.033 0.000 2.490 135 V HA -0.205 3.914 4.120 -0.002 0.000 0.250 135 V C 1.949 178.073 176.094 0.050 0.000 1.061 135 V CA 2.288 64.619 62.300 0.052 0.000 1.064 135 V CB -0.314 31.524 31.823 0.024 0.000 0.670 135 V HN 0.310 nan 8.190 nan 0.000 0.461 136 T N 0.729 115.302 114.554 0.032 0.000 2.708 136 T HA -0.130 4.219 4.350 -0.002 0.000 0.266 136 T C 1.652 176.374 174.700 0.036 0.000 1.037 136 T CA 2.158 64.275 62.100 0.029 0.000 1.146 136 T CB -0.227 68.651 68.868 0.018 0.000 0.865 136 T HN 0.463 nan 8.240 nan 0.000 0.435 137 L N -0.339 120.907 121.223 0.039 0.000 2.477 137 L HA 0.312 4.651 4.340 -0.002 0.000 0.220 137 L C 1.719 178.622 176.870 0.056 0.000 1.106 137 L CA 0.238 55.102 54.840 0.040 0.000 0.851 137 L CB 0.119 42.197 42.059 0.032 0.000 0.994 137 L HN 0.237 nan 8.230 nan 0.000 0.462 138 G N 1.428 110.274 108.800 0.076 0.000 4.975 138 G HA2 0.313 4.272 3.960 -0.002 0.000 0.312 138 G HA3 0.313 4.272 3.960 -0.002 0.000 0.312 138 G C -2.610 172.375 174.900 0.142 0.000 1.425 138 G CA -0.650 44.513 45.100 0.105 0.000 1.076 138 G HN -0.075 nan 8.290 nan 0.000 0.586 139 P HA 0.188 nan 4.420 nan 0.000 0.274 139 P C -0.681 176.756 177.300 0.227 0.000 1.237 139 P CA -0.505 62.689 63.100 0.158 0.000 0.793 139 P CB 1.438 33.202 31.700 0.107 0.000 0.977 140 F N 1.572 121.561 119.950 0.066 0.000 2.445 140 F HA 0.134 4.659 4.527 -0.003 0.000 0.359 140 F C 0.636 176.461 175.800 0.042 0.000 1.101 140 F CA -0.381 57.648 58.000 0.048 0.000 1.177 140 F CB 0.416 39.419 39.000 0.005 0.000 1.110 140 F HN 0.158 nan 8.300 nan 0.000 0.522 141 D N 5.927 126.100 120.400 -0.378 0.000 2.479 141 D HA 0.005 4.644 4.640 -0.002 0.000 0.218 141 D C 1.141 176.989 176.300 -0.754 0.000 1.131 141 D CA 0.161 53.947 54.000 -0.357 0.000 0.916 141 D CB 0.125 40.821 40.800 -0.173 0.000 1.022 141 D HN 0.721 nan 8.370 nan 0.000 0.515 142 H N 3.729 122.355 119.070 -0.740 0.000 2.387 142 H HA -0.152 4.402 4.556 -0.002 0.000 0.299 142 H C 1.275 176.427 175.328 -0.293 0.000 1.090 142 H CA 1.763 57.423 56.048 -0.648 0.000 1.332 142 H CB 0.456 30.134 29.762 -0.139 0.000 1.386 142 H HN 0.496 nan 8.280 nan 0.000 0.516 143 A N 1.068 123.855 122.820 -0.055 0.000 1.873 143 A HA -0.023 4.296 4.320 -0.002 0.000 0.215 143 A C 2.747 180.253 177.584 -0.131 0.000 1.186 143 A CA 1.741 53.764 52.037 -0.025 0.000 0.616 143 A CB -1.053 17.958 19.000 0.018 0.000 0.823 143 A HN 0.548 nan 8.150 nan 0.000 0.442 144 A N -0.195 122.520 122.820 -0.175 0.000 1.898 144 A HA 0.196 4.515 4.320 -0.002 0.000 0.216 144 A C 2.487 179.928 177.584 -0.238 0.000 1.181 144 A CA 2.003 53.952 52.037 -0.147 0.000 0.620 144 A CB -0.955 17.993 19.000 -0.087 0.000 0.819 144 A HN 1.008 nan 8.150 nan 0.000 0.442 145 A N -0.485 121.999 122.820 -0.559 0.000 1.902 145 A HA -0.023 4.296 4.320 -0.002 0.000 0.217 145 A C 2.135 179.673 177.584 -0.077 0.000 1.181 145 A CA 1.670 53.268 52.037 -0.732 0.000 0.623 145 A CB -0.628 17.612 19.000 -1.266 0.000 0.818 145 A HN 0.664 nan 8.150 nan 0.000 0.443 146 L N -0.303 120.881 121.223 -0.065 0.000 2.083 146 L HA -0.067 4.272 4.340 -0.002 0.000 0.209 146 L C 2.659 179.508 176.870 -0.035 0.000 1.083 146 L CA 2.098 56.924 54.840 -0.024 0.000 0.752 146 L CB -0.607 41.339 42.059 -0.188 0.000 0.899 146 L HN 0.346 nan 8.230 nan 0.000 0.433 147 A N -1.639 121.153 122.820 -0.046 0.000 1.877 147 A HA -0.217 4.102 4.320 -0.002 0.000 0.216 147 A C 2.520 180.103 177.584 -0.002 0.000 1.186 147 A CA 1.927 53.949 52.037 -0.025 0.000 0.620 147 A CB -1.159 17.826 19.000 -0.026 0.000 0.822 147 A HN 0.516 nan 8.150 nan 0.000 0.443 148 S N -1.207 114.506 115.700 0.023 0.000 2.355 148 S HA -0.176 4.293 4.470 -0.002 0.000 0.222 148 S C 2.020 176.673 174.600 0.089 0.000 1.031 148 S CA 1.570 59.806 58.200 0.060 0.000 0.993 148 S CB -0.800 62.480 63.200 0.133 0.000 0.859 148 S HN 0.645 nan 8.310 nan 0.000 0.453 149 C N 1.719 121.124 119.300 0.175 0.000 2.429 149 C HA -0.028 4.431 4.460 -0.002 0.000 0.277 149 C C 3.151 178.243 174.990 0.170 0.000 1.262 149 C CA 1.531 60.735 59.018 0.310 0.000 1.733 149 C CB -1.744 26.254 27.740 0.431 0.000 2.010 149 C HN 0.893 nan 8.230 nan 0.000 0.483 150 T N -0.517 114.071 114.554 0.058 0.000 2.867 150 T HA -0.218 4.131 4.350 -0.002 0.000 0.268 150 T C 1.589 176.270 174.700 -0.032 0.000 1.057 150 T CA 1.767 63.870 62.100 0.004 0.000 1.136 150 T CB -0.462 68.388 68.868 -0.031 0.000 0.874 150 T HN 0.739 nan 8.240 nan 0.000 0.466 151 E N 0.946 121.121 120.200 -0.042 0.000 2.077 151 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 151 E C 2.153 178.664 176.600 -0.148 0.000 0.989 151 E CA 1.537 57.891 56.400 -0.077 0.000 0.800 151 E CB -0.387 29.274 29.700 -0.065 0.000 0.746 151 E HN 0.509 nan 8.360 nan 0.000 0.452 152 T N 0.549 114.967 114.554 -0.226 0.000 2.746 152 T HA -0.128 4.221 4.350 -0.002 0.000 0.267 152 T C 1.805 176.222 174.700 -0.471 0.000 1.039 152 T CA 1.221 63.032 62.100 -0.482 0.000 1.142 152 T CB -0.346 67.977 68.868 -0.909 0.000 0.866 152 T HN 0.371 nan 8.240 nan 0.000 0.444 153 A N 2.012 124.664 122.820 -0.279 0.000 1.873 153 A HA -0.191 4.128 4.320 -0.002 0.000 0.218 153 A C 2.348 179.882 177.584 -0.084 0.000 1.193 153 A CA 1.728 53.712 52.037 -0.087 0.000 0.629 153 A CB -0.602 18.444 19.000 0.076 0.000 0.826 153 A HN 0.433 nan 8.150 nan 0.000 0.447 154 R N -0.690 119.764 120.500 -0.078 0.000 2.105 154 R HA -0.128 4.211 4.340 -0.002 0.000 0.239 154 R C 2.369 178.626 176.300 -0.073 0.000 1.135 154 R CA 1.223 57.287 56.100 -0.061 0.000 0.967 154 R CB -0.463 29.805 30.300 -0.053 0.000 0.861 154 R HN 0.545 nan 8.270 nan 0.000 0.442 155 A N 0.823 123.576 122.820 -0.112 0.000 1.968 155 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 155 A C 2.103 179.635 177.584 -0.086 0.000 1.169 155 A CA 0.868 52.842 52.037 -0.104 0.000 0.638 155 A CB -0.271 18.644 19.000 -0.141 0.000 0.812 155 A HN 0.168 nan 8.150 nan 0.000 0.446 156 L N -0.717 120.443 121.223 -0.104 0.000 2.072 156 L HA -0.115 4.224 4.340 -0.002 0.000 0.205 156 L C 2.477 179.338 176.870 -0.015 0.000 1.079 156 L CA 0.859 55.668 54.840 -0.053 0.000 0.752 156 L CB -0.438 41.596 42.059 -0.042 0.000 0.906 156 L HN 0.370 nan 8.230 nan 0.000 0.436 157 L N -0.387 120.825 121.223 -0.018 0.000 2.046 157 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 157 L C 2.841 179.706 176.870 -0.007 0.000 1.077 157 L CA 1.109 55.947 54.840 -0.005 0.000 0.747 157 L CB -0.785 41.270 42.059 -0.007 0.000 0.896 157 L HN 0.239 nan 8.230 nan 0.000 0.432 158 A N 0.114 122.923 122.820 -0.018 0.000 2.024 158 A HA -0.198 4.121 4.320 -0.002 0.000 0.220 158 A C 2.236 179.817 177.584 -0.005 0.000 1.164 158 A CA 1.483 53.512 52.037 -0.014 0.000 0.643 158 A CB -0.461 18.525 19.000 -0.023 0.000 0.806 158 A HN 0.390 nan 8.150 nan 0.000 0.451 159 R N -1.697 118.802 120.500 -0.001 0.000 2.334 159 R HA 0.254 4.593 4.340 -0.002 0.000 0.220 159 R C 1.206 177.516 176.300 0.017 0.000 0.917 159 R CA 0.503 56.609 56.100 0.010 0.000 1.073 159 R CB 0.018 30.328 30.300 0.018 0.000 1.056 159 R HN 0.657 nan 8.270 nan 0.000 0.506 160 G N 1.276 110.084 108.800 0.014 0.000 2.176 160 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.253 160 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.253 160 G C 0.206 175.121 174.900 0.025 0.000 0.979 160 G CA -0.324 44.786 45.100 0.017 0.000 0.641 160 G HN 0.264 nan 8.290 nan 0.000 0.530 161 I N 1.186 121.774 120.570 0.030 0.000 2.379 161 I HA 0.167 4.336 4.170 -0.002 0.000 0.290 161 I C 1.516 177.655 176.117 0.036 0.000 1.063 161 I CA 0.056 61.381 61.300 0.041 0.000 1.351 161 I CB 1.143 39.177 38.000 0.058 0.000 1.410 161 I HN 0.204 nan 8.210 nan 0.000 0.505 162 Q N 3.340 123.160 119.800 0.033 0.000 2.396 162 Q HA 0.140 4.479 4.340 -0.002 0.000 0.209 162 Q C -0.204 175.810 176.000 0.024 0.000 0.906 162 Q CA 0.582 56.401 55.803 0.026 0.000 0.927 162 Q CB 0.769 29.520 28.738 0.022 0.000 1.069 162 Q HN 0.637 nan 8.270 nan 0.000 0.523 163 T N 0.320 114.888 114.554 0.024 0.000 2.916 163 T HA 0.490 4.839 4.350 -0.002 0.000 0.298 163 T C -1.056 173.640 174.700 -0.006 0.000 1.031 163 T CA -0.464 61.636 62.100 -0.001 0.000 0.993 163 T CB 2.491 71.345 68.868 -0.024 0.000 1.045 163 T HN -0.225 nan 8.240 nan 0.000 0.454 164 V N 2.643 122.542 119.914 -0.026 0.000 2.604 164 V HA 0.560 4.679 4.120 -0.002 0.000 0.305 164 V C -0.515 175.477 176.094 -0.170 0.000 1.043 164 V CA -0.780 61.496 62.300 -0.041 0.000 0.888 164 V CB 2.219 34.080 31.823 0.064 0.000 0.995 164 V HN 0.728 nan 8.190 nan 0.000 0.429 165 V N 3.588 123.356 119.914 -0.243 0.000 2.328 165 V HA 0.305 4.424 4.120 -0.002 0.000 0.278 165 V C 0.003 175.903 176.094 -0.324 0.000 1.021 165 V CA -0.469 61.627 62.300 -0.341 0.000 0.838 165 V CB 1.432 32.931 31.823 -0.540 0.000 0.999 165 V HN 0.895 nan 8.190 nan 0.000 0.447 166 D N 4.582 124.794 120.400 -0.315 0.000 2.325 166 D HA 0.294 4.933 4.640 -0.002 0.000 0.251 166 D C 0.555 176.641 176.300 -0.357 0.000 1.196 166 D CA -0.140 53.639 54.000 -0.368 0.000 0.866 166 D CB 1.972 42.597 40.800 -0.292 0.000 1.101 166 D HN 0.620 nan 8.370 nan 0.000 0.476 167 A N 3.506 125.996 122.820 -0.550 0.000 2.415 167 A HA 0.133 4.452 4.320 -0.002 0.000 0.248 167 A C 0.723 178.243 177.584 -0.107 0.000 1.299 167 A CA -0.300 51.462 52.037 -0.458 0.000 0.899 167 A CB -0.052 18.352 19.000 -0.993 0.000 0.997 167 A HN 0.475 nan 8.150 nan 0.000 0.506 168 T N 3.401 117.968 114.554 0.022 0.000 2.817 168 T HA 0.312 4.661 4.350 -0.002 0.000 0.295 168 T C -2.538 172.117 174.700 -0.075 0.000 0.958 168 T CA -0.487 61.691 62.100 0.130 0.000 1.157 168 T CB 0.602 69.525 68.868 0.092 0.000 0.898 168 T HN 0.170 nan 8.240 nan 0.000 0.536 169 P HA 0.175 nan 4.420 nan 0.000 0.272 169 P C 0.702 177.822 177.300 -0.300 0.000 1.223 169 P CA -0.463 62.503 63.100 -0.224 0.000 0.784 169 P CB 0.509 32.036 31.700 -0.289 0.000 0.923 170 N N 1.109 119.591 118.700 -0.364 0.000 2.258 170 N HA -0.118 4.621 4.740 -0.002 0.000 0.187 170 N C 1.578 176.813 175.510 -0.458 0.000 1.012 170 N CA 1.740 54.551 53.050 -0.398 0.000 0.870 170 N CB -0.668 37.553 38.487 -0.442 0.000 0.977 170 N HN 0.568 nan 8.380 nan 0.000 0.434 171 G N -1.844 106.612 108.800 -0.575 0.000 3.502 171 G HA2 0.130 4.089 3.960 -0.002 0.000 0.267 171 G HA3 0.130 4.089 3.960 -0.002 0.000 0.267 171 G C 0.187 174.950 174.900 -0.228 0.000 1.090 171 G CA -0.207 44.674 45.100 -0.365 0.000 0.795 171 G HN 0.290 nan 8.290 nan 0.000 0.535 172 C N 0.438 119.536 119.300 -0.336 0.000 2.742 172 C HA 0.610 5.069 4.460 -0.002 0.000 0.283 172 C C 1.743 176.303 174.990 -0.718 0.000 1.451 172 C CA -0.149 58.520 59.018 -0.582 0.000 1.785 172 C CB -0.691 26.520 27.740 -0.881 0.000 2.664 172 C HN 0.704 nan 8.230 nan 0.000 0.544 173 G N 1.507 110.097 108.800 -0.351 0.000 2.179 173 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.220 173 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.220 173 G C 0.285 174.997 174.900 -0.313 0.000 0.990 173 G CA -0.087 44.763 45.100 -0.417 0.000 0.646 173 G HN 0.607 nan 8.290 nan 0.000 0.517 174 R N 0.609 120.961 120.500 -0.248 0.000 2.523 174 R HA 0.190 4.529 4.340 -0.002 0.000 0.281 174 R C -0.439 175.776 176.300 -0.142 0.000 0.969 174 R CA 0.758 56.754 56.100 -0.175 0.000 1.093 174 R CB 0.077 30.287 30.300 -0.150 0.000 0.917 174 R HN 0.175 nan 8.270 nan 0.000 0.408 175 N N 5.606 124.245 118.700 -0.102 0.000 2.710 175 N HA 0.199 4.938 4.740 -0.002 0.000 0.244 175 N C -2.442 173.079 175.510 0.018 0.000 1.321 175 N CA -1.664 51.354 53.050 -0.053 0.000 0.758 175 N CB 1.702 40.133 38.487 -0.094 0.000 1.284 175 N HN 0.352 nan 8.380 nan 0.000 0.530 176 P HA -0.085 nan 4.420 nan 0.000 0.216 176 P C 1.094 178.408 177.300 0.024 0.000 1.150 176 P CA 1.347 64.445 63.100 -0.003 0.000 0.843 176 P CB 0.401 32.092 31.700 -0.016 0.000 0.787 177 A N -1.504 121.345 122.820 0.049 0.000 1.933 177 A HA -0.201 4.119 4.320 -0.002 0.000 0.218 177 A C 2.085 179.738 177.584 0.115 0.000 1.175 177 A CA 1.336 53.414 52.037 0.068 0.000 0.628 177 A CB -1.742 17.304 19.000 0.077 0.000 0.814 177 A HN 0.171 nan 8.150 nan 0.000 0.444 178 F N 0.551 120.514 119.950 0.021 0.000 2.163 178 F HA -0.029 4.500 4.527 0.003 0.000 0.297 178 F C 1.845 177.648 175.800 0.006 0.000 1.094 178 F CA 1.377 59.409 58.000 0.053 0.000 1.290 178 F CB -0.236 38.794 39.000 0.051 0.000 1.017 178 F HN 0.125 nan 8.300 nan 0.000 0.483 179 L N 0.111 121.338 121.223 0.007 0.000 2.079 179 L HA -0.219 4.120 4.340 -0.002 0.000 0.210 179 L C 2.651 179.433 176.870 -0.147 0.000 1.081 179 L CA 1.689 56.460 54.840 -0.114 0.000 0.752 179 L CB -0.798 41.222 42.059 -0.065 0.000 0.896 179 L HN 0.117 nan 8.230 nan 0.000 0.433 180 R N 0.391 120.837 120.500 -0.090 0.000 2.096 180 R HA -0.187 4.152 4.340 -0.002 0.000 0.235 180 R C 2.167 178.404 176.300 -0.105 0.000 1.127 180 R CA 1.390 57.445 56.100 -0.075 0.000 0.968 180 R CB -0.052 30.226 30.300 -0.037 0.000 0.861 180 R HN 0.368 nan 8.270 nan 0.000 0.440 181 E N -0.380 119.729 120.200 -0.151 0.000 2.038 181 E HA -0.182 4.167 4.350 -0.002 0.000 0.195 181 E C 1.877 178.334 176.600 -0.239 0.000 1.000 181 E CA 1.726 58.018 56.400 -0.179 0.000 0.803 181 E CB 0.068 29.639 29.700 -0.215 0.000 0.750 181 E HN 0.169 nan 8.360 nan 0.000 0.448 182 V N 0.463 120.146 119.914 -0.385 0.000 2.469 182 V HA -0.251 3.868 4.120 -0.002 0.000 0.251 182 V C 2.354 178.374 176.094 -0.124 0.000 1.064 182 V CA 1.879 64.012 62.300 -0.279 0.000 1.066 182 V CB -0.353 31.296 31.823 -0.289 0.000 0.667 182 V HN 0.250 nan 8.190 nan 0.000 0.461 183 S N -0.510 115.124 115.700 -0.110 0.000 2.345 183 S HA -0.176 4.293 4.470 -0.002 0.000 0.219 183 S C 1.949 176.520 174.600 -0.049 0.000 1.031 183 S CA 1.551 59.716 58.200 -0.059 0.000 0.984 183 S CB -0.178 62.988 63.200 -0.057 0.000 0.874 183 S HN 0.717 nan 8.310 nan 0.000 0.451 184 E N 0.747 120.913 120.200 -0.056 0.000 2.204 184 E HA -0.056 4.293 4.350 -0.002 0.000 0.195 184 E C 2.208 178.786 176.600 -0.037 0.000 0.990 184 E CA 0.924 57.301 56.400 -0.039 0.000 0.821 184 E CB -0.219 29.460 29.700 -0.035 0.000 0.750 184 E HN 0.606 nan 8.360 nan 0.000 0.477 185 A N 0.929 123.719 122.820 -0.051 0.000 1.929 185 A HA -0.130 4.189 4.320 -0.002 0.000 0.216 185 A C 2.381 179.945 177.584 -0.032 0.000 1.176 185 A CA 1.862 53.873 52.037 -0.043 0.000 0.628 185 A CB -0.481 18.483 19.000 -0.060 0.000 0.816 185 A HN 0.364 nan 8.150 nan 0.000 0.444 186 T N -5.976 108.560 114.554 -0.030 0.000 3.000 186 T HA 0.430 4.779 4.350 -0.002 0.000 0.248 186 T C 1.457 176.150 174.700 -0.011 0.000 1.034 186 T CA 1.166 63.255 62.100 -0.018 0.000 1.060 186 T CB 0.422 69.284 68.868 -0.010 0.000 0.983 186 T HN 1.669 nan 8.240 nan 0.000 0.482 187 G N 1.140 109.933 108.800 -0.011 0.000 2.176 187 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.232 187 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.232 187 G C -0.152 174.749 174.900 0.001 0.000 0.986 187 G CA -0.002 45.094 45.100 -0.007 0.000 0.643 187 G HN 0.781 nan 8.290 nan 0.000 0.522 188 L N 1.655 122.883 121.223 0.009 0.000 2.410 188 L HA 0.591 4.930 4.340 -0.002 0.000 0.273 188 L C 0.567 177.443 176.870 0.010 0.000 1.152 188 L CA -0.092 54.763 54.840 0.025 0.000 0.855 188 L CB 0.639 42.736 42.059 0.064 0.000 1.129 188 L HN 0.337 nan 8.230 nan 0.000 0.463 189 Q N 5.764 125.567 119.800 0.005 0.000 2.267 189 Q HA 0.521 4.860 4.340 -0.002 0.000 0.255 189 Q C -1.077 174.904 176.000 -0.031 0.000 0.923 189 Q CA 0.015 55.809 55.803 -0.014 0.000 0.925 189 Q CB 1.542 30.273 28.738 -0.013 0.000 1.195 189 Q HN 0.606 nan 8.270 nan 0.000 0.417 190 I N 3.150 123.689 120.570 -0.052 0.000 2.498 190 I HA 0.306 4.475 4.170 -0.002 0.000 0.290 190 I C -1.130 174.927 176.117 -0.100 0.000 1.032 190 I CA -0.961 60.287 61.300 -0.087 0.000 1.073 190 I CB 1.454 39.395 38.000 -0.099 0.000 1.251 190 I HN 0.310 nan 8.210 nan 0.000 0.426 191 L N 6.148 127.289 121.223 -0.138 0.000 2.317 191 L HA 0.547 4.886 4.340 -0.002 0.000 0.281 191 L C 0.035 176.818 176.870 -0.144 0.000 1.024 191 L CA -0.234 54.527 54.840 -0.131 0.000 0.810 191 L CB 1.505 43.462 42.059 -0.170 0.000 1.240 191 L HN 0.773 nan 8.230 nan 0.000 0.427 192 C N 0.737 119.973 119.300 -0.107 0.000 2.505 192 C HA 1.011 5.470 4.460 -0.002 0.000 0.358 192 C C 0.349 175.288 174.990 -0.086 0.000 1.226 192 C CA -0.800 58.152 59.018 -0.109 0.000 1.900 192 C CB 1.077 28.765 27.740 -0.088 0.000 2.306 192 C HN 0.964 nan 8.230 nan 0.000 0.512 193 A N 0.385 123.153 122.820 -0.086 0.000 2.282 193 A HA 0.869 5.188 4.320 -0.002 0.000 0.324 193 A C -0.152 177.411 177.584 -0.035 0.000 1.119 193 A CA -0.274 51.728 52.037 -0.059 0.000 0.880 193 A CB 1.123 20.078 19.000 -0.075 0.000 1.294 193 A HN 1.364 nan 8.150 nan 0.000 0.493 194 T N -1.122 113.428 114.554 -0.006 0.000 2.921 194 T HA 0.675 5.024 4.350 -0.002 0.000 0.297 194 T C -0.388 174.350 174.700 0.064 0.000 1.013 194 T CA 0.493 62.611 62.100 0.030 0.000 0.990 194 T CB 0.962 69.853 68.868 0.037 0.000 1.023 194 T HN 2.403 nan 8.240 nan 0.000 0.447 195 G N 2.881 111.754 108.800 0.123 0.000 2.350 195 G HA2 0.385 4.344 3.960 -0.002 0.000 0.305 195 G HA3 0.385 4.344 3.960 -0.002 0.000 0.305 195 G C -2.121 172.880 174.900 0.168 0.000 1.479 195 G CA -0.876 44.334 45.100 0.183 0.000 0.949 195 G HN 0.586 nan 8.290 nan 0.000 0.651 196 F N -0.209 119.660 119.950 -0.135 0.000 2.523 196 F HA 0.757 5.283 4.527 -0.001 0.000 0.329 196 F C 0.369 176.115 175.800 -0.090 0.000 1.061 196 F CA -0.876 57.036 58.000 -0.147 0.000 0.967 196 F CB 1.519 40.351 39.000 -0.279 0.000 1.218 196 F HN 0.536 nan 8.300 nan 0.000 0.480 197 Y N 1.151 121.472 120.300 0.035 0.000 2.282 197 Y HA 0.194 4.743 4.550 -0.001 0.000 0.335 197 Y C 0.032 175.999 175.900 0.111 0.000 1.335 197 Y CA -1.831 56.313 58.100 0.073 0.000 1.529 197 Y CB 0.236 38.753 38.460 0.094 0.000 1.429 197 Y HN 0.535 nan 8.280 nan 0.000 0.563 198 Y N -0.146 120.082 120.300 -0.120 0.000 2.511 198 Y HA 0.104 4.653 4.550 -0.002 0.000 0.347 198 Y C 1.501 177.423 175.900 0.037 0.000 1.257 198 Y CA -0.079 57.975 58.100 -0.077 0.000 1.469 198 Y CB 0.312 38.614 38.460 -0.265 0.000 1.353 198 Y HN 0.765 nan 8.280 nan 0.000 0.617 199 E N 2.209 122.467 120.200 0.097 0.000 2.070 199 E HA -0.209 4.140 4.350 -0.002 0.000 0.197 199 E C 2.193 178.617 176.600 -0.294 0.000 1.004 199 E CA 1.633 57.991 56.400 -0.070 0.000 0.805 199 E CB -0.543 29.188 29.700 0.052 0.000 0.744 199 E HN 1.119 nan 8.360 nan 0.000 0.451 200 G N -0.575 107.988 108.800 -0.395 0.000 2.448 200 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.219 200 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.219 200 G C 1.186 175.665 174.900 -0.702 0.000 1.127 200 G CA 0.841 45.681 45.100 -0.433 0.000 0.766 200 G HN 0.402 nan 8.290 nan 0.000 0.552 201 G N -0.757 107.243 108.800 -1.334 0.000 3.695 201 G HA2 0.507 4.466 3.960 -0.002 0.000 0.277 201 G HA3 0.507 4.466 3.960 -0.002 0.000 0.277 201 G C 0.524 175.325 174.900 -0.166 0.000 1.001 201 G CA 0.532 45.263 45.100 -0.616 0.000 0.837 201 G HN 0.596 nan 8.290 nan 0.000 0.492 202 G N -0.487 108.204 108.800 -0.180 0.000 2.531 202 G HA2 0.528 4.487 3.960 -0.002 0.000 0.313 202 G HA3 0.528 4.487 3.960 -0.002 0.000 0.313 202 G C 0.029 174.997 174.900 0.114 0.000 1.238 202 G CA -0.026 45.145 45.100 0.118 0.000 0.994 202 G HN 0.561 nan 8.290 nan 0.000 0.493 203 A N 0.043 122.984 122.820 0.202 0.000 3.015 203 A HA 0.457 4.776 4.320 -0.002 0.000 0.293 203 A C 1.452 179.260 177.584 0.373 0.000 1.572 203 A CA 0.424 52.584 52.037 0.206 0.000 1.274 203 A CB -0.614 18.477 19.000 0.151 0.000 1.156 203 A HN 0.959 nan 8.150 nan 0.000 0.562 204 T N -1.996 112.671 114.554 0.188 0.000 3.054 204 T HA -0.089 4.260 4.350 -0.002 0.000 0.259 204 T C 1.646 176.407 174.700 0.101 0.000 1.092 204 T CA 1.655 63.801 62.100 0.077 0.000 1.121 204 T CB -0.470 68.133 68.868 -0.442 0.000 0.912 204 T HN 0.352 nan 8.240 nan 0.000 0.489 205 T N 1.045 115.664 114.554 0.109 0.000 2.665 205 T HA -0.142 4.207 4.350 -0.002 0.000 0.268 205 T C 1.331 176.159 174.700 0.214 0.000 1.035 205 T CA 1.829 63.996 62.100 0.112 0.000 1.151 205 T CB -0.726 68.183 68.868 0.067 0.000 0.862 205 T HN 0.558 nan 8.240 nan 0.000 0.438 206 Y N 0.900 121.261 120.300 0.103 0.000 2.049 206 Y HA -0.175 4.374 4.550 -0.001 0.000 0.277 206 Y C 1.972 177.895 175.900 0.039 0.000 1.143 206 Y CA 1.327 59.444 58.100 0.028 0.000 1.115 206 Y CB -0.678 37.738 38.460 -0.074 0.000 0.975 206 Y HN 0.219 nan 8.280 nan 0.000 0.487 207 F N 0.172 120.321 119.950 0.331 0.000 2.407 207 F HA -0.082 4.444 4.527 -0.002 0.000 0.299 207 F C 2.367 178.303 175.800 0.227 0.000 1.097 207 F CA 1.100 59.201 58.000 0.169 0.000 1.422 207 F CB -0.163 38.966 39.000 0.216 0.000 1.067 207 F HN -0.022 nan 8.300 nan 0.000 0.539 208 K N -0.421 120.256 120.400 0.462 0.000 2.148 208 K HA -0.187 4.132 4.320 -0.002 0.000 0.204 208 K C 1.934 178.647 176.600 0.189 0.000 1.050 208 K CA 1.185 57.657 56.287 0.308 0.000 0.942 208 K CB -0.227 32.357 32.500 0.140 0.000 0.724 208 K HN 0.234 nan 8.250 nan 0.000 0.446 209 F N 1.631 121.587 119.950 0.010 0.000 2.098 209 F HA -0.086 4.440 4.527 -0.002 0.000 0.294 209 F C 1.957 177.701 175.800 -0.092 0.000 1.107 209 F CA 1.262 59.230 58.000 -0.054 0.000 1.234 209 F CB -0.055 38.889 39.000 -0.094 0.000 1.002 209 F HN -0.173 nan 8.300 nan 0.000 0.472 210 R N 0.417 120.764 120.500 -0.255 0.000 2.127 210 R HA -0.114 4.225 4.340 -0.002 0.000 0.238 210 R C 2.353 178.529 176.300 -0.207 0.000 1.134 210 R CA 1.114 57.004 56.100 -0.350 0.000 0.975 210 R CB -0.900 29.207 30.300 -0.320 0.000 0.865 210 R HN 0.419 nan 8.270 nan 0.000 0.447 211 A N 1.217 123.996 122.820 -0.067 0.000 1.969 211 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 211 A C 2.243 179.770 177.584 -0.095 0.000 1.169 211 A CA 1.715 53.728 52.037 -0.041 0.000 0.635 211 A CB -0.416 18.613 19.000 0.047 0.000 0.810 211 A HN 0.422 nan 8.150 nan 0.000 0.445 212 S N -0.365 115.250 115.700 -0.143 0.000 2.428 212 S HA 0.021 4.490 4.470 -0.002 0.000 0.230 212 S C 1.696 176.163 174.600 -0.221 0.000 1.014 212 S CA 1.238 59.346 58.200 -0.153 0.000 0.957 212 S CB -0.451 62.665 63.200 -0.140 0.000 0.784 212 S HN 0.456 nan 8.310 nan 0.000 0.499 213 L N 0.261 121.280 121.223 -0.340 0.000 2.354 213 L HA 0.416 4.755 4.340 -0.002 0.000 0.212 213 L C 1.548 178.306 176.870 -0.186 0.000 1.091 213 L CA 0.469 55.126 54.840 -0.305 0.000 0.828 213 L CB -0.329 41.456 42.059 -0.457 0.000 0.973 213 L HN 0.592 nan 8.230 nan 0.000 0.461 214 G N -1.376 107.328 108.800 -0.159 0.000 2.604 214 G HA2 0.025 3.984 3.960 -0.002 0.000 0.242 214 G HA3 0.025 3.984 3.960 -0.002 0.000 0.242 214 G C -1.601 173.251 174.900 -0.080 0.000 1.208 214 G CA -0.329 44.709 45.100 -0.102 0.000 0.912 214 G HN -0.148 nan 8.290 nan 0.000 0.502 215 D N 1.205 121.569 120.400 -0.060 0.000 2.558 215 D HA 0.537 5.176 4.640 -0.002 0.000 0.221 215 D C 1.466 177.735 176.300 -0.051 0.000 1.143 215 D CA 0.443 54.410 54.000 -0.055 0.000 1.010 215 D CB 0.607 41.381 40.800 -0.043 0.000 1.068 215 D HN 0.513 nan 8.370 nan 0.000 0.511 216 A N 3.049 125.830 122.820 -0.065 0.000 1.898 216 A HA -0.175 4.144 4.320 -0.002 0.000 0.216 216 A C 1.987 179.449 177.584 -0.204 0.000 1.181 216 A CA 1.359 53.360 52.037 -0.060 0.000 0.620 216 A CB -0.415 18.573 19.000 -0.020 0.000 0.819 216 A HN 0.611 nan 8.150 nan 0.000 0.442 217 E N -0.061 120.004 120.200 -0.226 0.000 2.065 217 E HA -0.257 4.092 4.350 -0.002 0.000 0.201 217 E C 2.177 178.691 176.600 -0.144 0.000 1.016 217 E CA 1.735 57.983 56.400 -0.255 0.000 0.818 217 E CB -0.259 29.334 29.700 -0.179 0.000 0.749 217 E HN 0.555 nan 8.360 nan 0.000 0.453 218 S N -0.096 115.561 115.700 -0.072 0.000 2.383 218 S HA -0.206 4.263 4.470 -0.002 0.000 0.229 218 S C 1.760 176.409 174.600 0.081 0.000 1.030 218 S CA 1.656 59.868 58.200 0.021 0.000 1.002 218 S CB -0.273 62.926 63.200 -0.001 0.000 0.829 218 S HN 0.361 nan 8.310 nan 0.000 0.467 219 E N 0.341 120.557 120.200 0.026 0.000 2.072 219 E HA -0.061 4.288 4.350 -0.002 0.000 0.191 219 E C 2.083 178.689 176.600 0.010 0.000 0.985 219 E CA 1.375 57.827 56.400 0.085 0.000 0.801 219 E CB -0.242 29.576 29.700 0.196 0.000 0.750 219 E HN 0.583 nan 8.360 nan 0.000 0.452 220 I N 0.592 121.016 120.570 -0.243 0.000 2.226 220 I HA -0.280 3.889 4.170 -0.002 0.000 0.245 220 I C 2.515 178.542 176.117 -0.150 0.000 1.100 220 I CA 1.085 62.128 61.300 -0.429 0.000 1.374 220 I CB -0.331 37.142 38.000 -0.878 0.000 1.057 220 I HN 0.144 nan 8.210 nan 0.000 0.413 221 Y N 2.107 122.303 120.300 -0.173 0.000 2.128 221 Y HA -0.298 4.251 4.550 -0.001 0.000 0.284 221 Y C 2.355 178.234 175.900 -0.035 0.000 1.154 221 Y CA 1.870 59.916 58.100 -0.090 0.000 1.149 221 Y CB -0.367 38.045 38.460 -0.081 0.000 0.976 221 Y HN 0.155 nan 8.280 nan 0.000 0.505 222 E N 0.059 120.137 120.200 -0.203 0.000 2.077 222 E HA -0.254 4.095 4.350 -0.002 0.000 0.193 222 E C 2.334 178.830 176.600 -0.173 0.000 0.989 222 E CA 1.571 57.824 56.400 -0.246 0.000 0.800 222 E CB -0.275 29.421 29.700 -0.007 0.000 0.746 222 E HN 0.674 nan 8.360 nan 0.000 0.452 223 M N 0.182 119.748 119.600 -0.057 0.000 2.067 223 M HA -0.227 4.252 4.480 -0.002 0.000 0.260 223 M C 2.133 178.416 176.300 -0.028 0.000 1.069 223 M CA 1.684 56.997 55.300 0.022 0.000 1.117 223 M CB -0.046 32.639 32.600 0.142 0.000 1.334 223 M HN 0.105 nan 8.290 nan 0.000 0.407 224 M N -0.474 119.090 119.600 -0.061 0.000 2.080 224 M HA -0.209 4.270 4.480 -0.002 0.000 0.260 224 M C 2.412 178.635 176.300 -0.128 0.000 1.068 224 M CA 1.597 56.862 55.300 -0.058 0.000 1.109 224 M CB -0.759 31.817 32.600 -0.040 0.000 1.342 224 M HN 0.328 nan 8.290 nan 0.000 0.405 225 R N 0.229 120.558 120.500 -0.285 0.000 2.081 225 R HA -0.111 4.228 4.340 -0.002 0.000 0.235 225 R C 1.821 178.022 176.300 -0.165 0.000 1.131 225 R CA 1.930 57.853 56.100 -0.295 0.000 0.960 225 R CB -0.750 29.183 30.300 -0.611 0.000 0.856 225 R HN 0.324 nan 8.270 nan 0.000 0.436 226 T N 0.887 115.358 114.554 -0.139 0.000 2.821 226 T HA -0.055 4.294 4.350 -0.002 0.000 0.267 226 T C 1.550 176.225 174.700 -0.042 0.000 1.046 226 T CA 1.199 63.257 62.100 -0.071 0.000 1.139 226 T CB -0.014 68.828 68.868 -0.043 0.000 0.871 226 T HN 0.427 nan 8.240 nan 0.000 0.454 227 E N 0.325 120.505 120.200 -0.033 0.000 2.152 227 E HA -0.047 4.302 4.350 -0.002 0.000 0.192 227 E C 2.209 178.795 176.600 -0.023 0.000 0.983 227 E CA 0.659 57.050 56.400 -0.015 0.000 0.818 227 E CB -0.001 29.703 29.700 0.006 0.000 0.758 227 E HN 0.254 nan 8.360 nan 0.000 0.467 228 V N 0.892 120.786 119.914 -0.034 0.000 2.535 228 V HA -0.154 3.965 4.120 -0.002 0.000 0.246 228 V C 2.481 178.555 176.094 -0.033 0.000 1.045 228 V CA 2.065 64.346 62.300 -0.032 0.000 1.058 228 V CB -0.082 31.720 31.823 -0.035 0.000 0.689 228 V HN 0.456 nan 8.190 nan 0.000 0.461 229 T N -3.446 111.085 114.554 -0.038 0.000 3.023 229 T HA 0.124 4.473 4.350 -0.002 0.000 0.249 229 T C 1.378 176.063 174.700 -0.024 0.000 1.050 229 T CA 0.680 62.762 62.100 -0.031 0.000 1.088 229 T CB 0.317 69.166 68.868 -0.032 0.000 0.946 229 T HN 0.516 nan 8.240 nan 0.000 0.480 230 E N 0.451 120.637 120.200 -0.023 0.000 2.357 230 E HA 0.529 4.878 4.350 -0.002 0.000 0.202 230 E C 0.832 177.425 176.600 -0.012 0.000 0.855 230 E CA 0.090 56.481 56.400 -0.015 0.000 1.048 230 E CB 1.127 30.819 29.700 -0.013 0.000 1.037 230 E HN 0.577 nan 8.360 nan 0.000 0.499 231 G N 0.823 109.615 108.800 -0.012 0.000 2.350 231 G HA2 0.201 4.160 3.960 -0.002 0.000 0.305 231 G HA3 0.201 4.160 3.960 -0.002 0.000 0.305 231 G C -1.631 173.266 174.900 -0.004 0.000 1.479 231 G CA -1.071 44.024 45.100 -0.009 0.000 0.949 231 G HN 0.017 nan 8.290 nan 0.000 0.651 232 I N 1.458 122.026 120.570 -0.004 0.000 2.331 232 I HA 0.468 4.637 4.170 -0.002 0.000 0.292 232 I C 1.330 177.448 176.117 0.002 0.000 0.998 232 I CA 0.565 61.866 61.300 0.000 0.000 1.267 232 I CB 1.595 39.591 38.000 -0.006 0.000 1.386 232 I HN 1.827 nan 8.210 nan 0.000 0.476 233 A N 5.043 127.868 122.820 0.008 0.000 2.748 233 A HA -0.157 4.162 4.320 -0.002 0.000 0.297 233 A C 1.454 179.040 177.584 0.004 0.000 1.508 233 A CA 0.887 52.927 52.037 0.006 0.000 0.799 233 A CB -2.003 16.996 19.000 -0.002 0.000 1.011 233 A HN 1.802 nan 8.150 nan 0.000 0.500 234 G N -2.716 106.087 108.800 0.005 0.000 2.155 234 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.257 234 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.257 234 G C 1.434 176.335 174.900 0.002 0.000 0.983 234 G CA 1.793 46.895 45.100 0.004 0.000 0.676 234 G HN 2.413 nan 8.290 nan 0.000 0.528 235 T N -3.157 111.398 114.554 0.001 0.000 3.057 235 T HA 0.429 4.778 4.350 -0.002 0.000 0.254 235 T C 2.500 177.199 174.700 -0.002 0.000 1.094 235 T CA 1.681 63.782 62.100 0.001 0.000 1.088 235 T CB 0.335 69.204 68.868 0.001 0.000 0.934 235 T HN 2.145 nan 8.240 nan 0.000 0.497 236 G N 1.637 110.436 108.800 -0.003 0.000 2.225 236 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.254 236 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.254 236 G C 0.077 174.972 174.900 -0.008 0.000 0.988 236 G CA 0.039 45.136 45.100 -0.005 0.000 0.625 236 G HN 0.665 nan 8.290 nan 0.000 0.527 237 I N 2.351 122.916 120.570 -0.009 0.000 2.452 237 I HA 0.288 4.457 4.170 -0.002 0.000 0.287 237 I C 1.155 177.263 176.117 -0.016 0.000 1.079 237 I CA -0.257 61.035 61.300 -0.014 0.000 1.387 237 I CB 0.486 38.477 38.000 -0.014 0.000 1.404 237 I HN 0.067 nan 8.210 nan 0.000 0.522 238 R N 4.597 125.086 120.500 -0.019 0.000 2.573 238 R HA 0.704 5.043 4.340 -0.002 0.000 0.272 238 R C -0.275 176.011 176.300 -0.024 0.000 1.009 238 R CA -0.870 55.218 56.100 -0.020 0.000 1.059 238 R CB 1.472 31.759 30.300 -0.021 0.000 1.112 238 R HN 0.694 nan 8.270 nan 0.000 0.517 239 A N 0.491 123.297 122.820 -0.022 0.000 2.328 239 A HA 0.394 4.713 4.320 -0.002 0.000 0.284 239 A C 0.986 178.560 177.584 -0.018 0.000 1.160 239 A CA -0.242 51.780 52.037 -0.024 0.000 0.818 239 A CB 0.813 19.803 19.000 -0.017 0.000 1.087 239 A HN 0.906 nan 8.150 nan 0.000 0.504 240 G N 0.851 109.640 108.800 -0.019 0.000 3.088 240 G HA2 0.403 4.362 3.960 -0.002 0.000 0.217 240 G HA3 0.403 4.362 3.960 -0.002 0.000 0.217 240 G C 0.348 175.278 174.900 0.051 0.000 1.159 240 G CA 0.935 46.038 45.100 0.006 0.000 0.760 240 G HN 1.768 nan 8.290 nan 0.000 0.550 241 V N -2.785 117.149 119.914 0.033 0.000 3.216 241 V HA 0.712 4.831 4.120 -0.002 0.000 0.302 241 V C -0.852 175.257 176.094 0.025 0.000 1.286 241 V CA -1.514 60.826 62.300 0.067 0.000 1.048 241 V CB 1.857 33.750 31.823 0.116 0.000 1.081 241 V HN -0.042 nan 8.190 nan 0.000 0.442 245 A N 1.006 123.954 122.820 0.214 0.000 2.574 245 A HA 0.931 5.250 4.320 -0.002 0.000 0.297 245 A C -0.928 176.930 177.584 0.456 0.000 1.062 245 A CA -0.080 52.171 52.037 0.358 0.000 0.686 245 A CB 2.137 21.290 19.000 0.255 0.000 1.285 245 A HN 0.729 nan 8.150 nan 0.000 0.403 246 S N 0.323 116.265 115.700 0.402 0.000 2.667 246 S HA 0.873 5.342 4.470 -0.002 0.000 0.292 246 S C -0.033 174.695 174.600 0.213 0.000 1.126 246 S CA -0.434 57.946 58.200 0.300 0.000 0.881 246 S CB 1.490 64.798 63.200 0.179 0.000 1.132 246 S HN 0.912 nan 8.310 nan 0.000 0.492 247 S N 0.286 116.100 115.700 0.191 0.000 2.686 247 S HA 0.428 4.897 4.470 -0.002 0.000 0.270 247 S C 1.277 175.918 174.600 0.068 0.000 1.194 247 S CA -0.899 57.400 58.200 0.165 0.000 0.990 247 S CB 0.841 64.169 63.200 0.213 0.000 1.029 247 S HN 0.754 nan 8.310 nan 0.000 0.560 248 R N 0.767 121.294 120.500 0.046 0.000 2.062 248 R HA -0.097 4.242 4.340 -0.002 0.000 0.231 248 R C 0.492 176.802 176.300 0.017 0.000 1.136 248 R CA 1.676 57.782 56.100 0.009 0.000 0.948 248 R CB -0.602 29.697 30.300 -0.001 0.000 0.845 248 R HN 0.587 nan 8.270 nan 0.000 0.430 249 D N -0.220 120.198 120.400 0.030 0.000 2.347 249 D HA 0.130 4.769 4.640 -0.002 0.000 0.215 249 D C 0.103 176.416 176.300 0.022 0.000 0.976 249 D CA 0.888 54.901 54.000 0.023 0.000 0.884 249 D CB 0.691 41.506 40.800 0.025 0.000 0.915 249 D HN 0.359 nan 8.370 nan 0.000 0.526 250 A N -0.462 122.375 122.820 0.028 0.000 2.522 250 A HA 0.430 4.749 4.320 -0.002 0.000 0.291 250 A C -1.520 176.069 177.584 0.009 0.000 1.039 250 A CA -0.779 51.265 52.037 0.010 0.000 0.643 250 A CB 0.269 19.276 19.000 0.012 0.000 1.310 250 A HN -0.009 nan 8.150 nan 0.000 0.436 251 I N 2.814 123.355 120.570 -0.048 0.000 2.281 251 I HA 0.259 4.428 4.170 -0.002 0.000 0.293 251 I C 1.269 177.370 176.117 -0.026 0.000 1.085 251 I CA -0.095 61.149 61.300 -0.093 0.000 1.257 251 I CB 0.864 38.671 38.000 -0.322 0.000 1.430 251 I HN 0.799 nan 8.210 nan 0.000 0.489 252 T N 3.582 118.177 114.554 0.069 0.000 2.855 252 T HA 0.126 4.475 4.350 -0.002 0.000 0.314 252 T C -1.689 173.082 174.700 0.119 0.000 1.077 252 T CA -1.185 60.979 62.100 0.107 0.000 1.095 252 T CB 0.926 69.898 68.868 0.172 0.000 0.987 252 T HN 0.272 nan 8.240 nan 0.000 0.546 253 P HA -0.105 nan 4.420 nan 0.000 0.216 253 P C 1.175 178.571 177.300 0.161 0.000 1.150 253 P CA 1.057 64.217 63.100 0.100 0.000 0.843 253 P CB -0.216 31.537 31.700 0.088 0.000 0.787 254 Y N 1.047 121.420 120.300 0.123 0.000 2.145 254 Y HA -0.200 4.349 4.550 -0.002 0.000 0.286 254 Y C 2.106 178.217 175.900 0.351 0.000 1.145 254 Y CA 1.704 59.926 58.100 0.203 0.000 1.148 254 Y CB -0.685 37.907 38.460 0.220 0.000 0.981 254 Y HN -0.034 nan 8.280 nan 0.000 0.507 255 E N -0.077 120.333 120.200 0.350 0.000 2.077 255 E HA -0.252 4.097 4.350 -0.002 0.000 0.193 255 E C 2.155 178.983 176.600 0.380 0.000 0.989 255 E CA 1.500 58.127 56.400 0.378 0.000 0.800 255 E CB -0.171 29.729 29.700 0.332 0.000 0.746 255 E HN 0.639 nan 8.360 nan 0.000 0.452 256 Q N 0.194 120.090 119.800 0.159 0.000 2.291 256 Q HA -0.156 4.183 4.340 -0.002 0.000 0.206 256 Q C 2.255 178.305 176.000 0.083 0.000 0.976 256 Q CA 0.760 56.619 55.803 0.093 0.000 0.875 256 Q CB -0.094 28.639 28.738 -0.008 0.000 0.927 256 Q HN 0.365 nan 8.270 nan 0.000 0.450 257 L N -0.643 120.554 121.223 -0.043 0.000 2.046 257 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 257 L C 2.037 178.711 176.870 -0.325 0.000 1.077 257 L CA 1.284 55.963 54.840 -0.268 0.000 0.747 257 L CB -0.442 41.284 42.059 -0.556 0.000 0.896 257 L HN 0.160 nan 8.230 nan 0.000 0.432 258 F N -1.253 118.638 119.950 -0.099 0.000 2.163 258 F HA -0.141 4.385 4.527 -0.002 0.000 0.297 258 F C 2.188 177.990 175.800 0.003 0.000 1.094 258 F CA 1.087 59.036 58.000 -0.086 0.000 1.290 258 F CB -0.694 38.251 39.000 -0.092 0.000 1.017 258 F HN -0.127 nan 8.300 nan 0.000 0.483 259 F N 0.524 120.545 119.950 0.119 0.000 2.216 259 F HA -0.137 4.390 4.527 -0.001 0.000 0.300 259 F C 2.377 178.191 175.800 0.022 0.000 1.085 259 F CA 1.343 59.386 58.000 0.071 0.000 1.326 259 F CB -0.503 38.531 39.000 0.056 0.000 1.027 259 F HN -0.174 nan 8.300 nan 0.000 0.497 260 R N -0.530 120.069 120.500 0.165 0.000 2.075 260 R HA 0.014 4.353 4.340 -0.002 0.000 0.226 260 R C 2.433 178.749 176.300 0.026 0.000 1.114 260 R CA 0.979 57.116 56.100 0.062 0.000 0.972 260 R CB -0.697 29.606 30.300 0.005 0.000 0.869 260 R HN 0.242 nan 8.270 nan 0.000 0.437 261 A N 1.505 124.325 122.820 0.000 0.000 1.877 261 A HA -0.104 4.215 4.320 -0.002 0.000 0.216 261 A C 2.381 180.029 177.584 0.107 0.000 1.186 261 A CA 1.688 53.756 52.037 0.051 0.000 0.620 261 A CB -0.625 18.359 19.000 -0.027 0.000 0.822 261 A HN 0.372 nan 8.150 nan 0.000 0.443 262 A N -0.060 122.791 122.820 0.053 0.000 1.902 262 A HA 0.126 4.445 4.320 -0.002 0.000 0.217 262 A C 2.528 180.138 177.584 0.043 0.000 1.181 262 A CA 2.247 54.303 52.037 0.032 0.000 0.623 262 A CB -1.109 17.866 19.000 -0.043 0.000 0.818 262 A HN 1.099 nan 8.150 nan 0.000 0.443 263 A N -0.297 122.550 122.820 0.045 0.000 1.883 263 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 263 A C 2.274 179.890 177.584 0.052 0.000 1.186 263 A CA 1.965 54.030 52.037 0.046 0.000 0.624 263 A CB -0.550 18.483 19.000 0.054 0.000 0.822 263 A HN 0.577 nan 8.150 nan 0.000 0.444 264 R N -0.500 120.037 120.500 0.062 0.000 2.073 264 R HA -0.102 4.237 4.340 -0.002 0.000 0.234 264 R C 1.957 178.351 176.300 0.157 0.000 1.134 264 R CA 1.841 57.979 56.100 0.064 0.000 0.952 264 R CB -0.465 29.816 30.300 -0.031 0.000 0.850 264 R HN 0.294 nan 8.270 nan 0.000 0.433 265 V N 1.395 121.441 119.914 0.220 0.000 2.407 265 V HA -0.256 3.863 4.120 -0.002 0.000 0.248 265 V C 2.568 178.710 176.094 0.081 0.000 1.055 265 V CA 1.752 64.147 62.300 0.159 0.000 1.049 265 V CB -0.556 31.301 31.823 0.057 0.000 0.662 265 V HN 0.453 nan 8.190 nan 0.000 0.455 266 Q N 0.459 120.295 119.800 0.060 0.000 2.030 266 Q HA -0.225 4.114 4.340 -0.002 0.000 0.204 266 Q C 2.468 178.492 176.000 0.041 0.000 0.986 266 Q CA 1.931 57.756 55.803 0.037 0.000 0.843 266 Q CB -0.211 28.543 28.738 0.026 0.000 0.904 266 Q HN 0.569 nan 8.270 nan 0.000 0.420 267 R N 0.111 120.639 120.500 0.046 0.000 2.105 267 R HA -0.138 4.201 4.340 -0.002 0.000 0.239 267 R C 2.174 178.503 176.300 0.047 0.000 1.135 267 R CA 1.710 57.835 56.100 0.040 0.000 0.967 267 R CB -0.053 30.266 30.300 0.032 0.000 0.861 267 R HN 0.408 nan 8.270 nan 0.000 0.442 268 E N -1.067 119.172 120.200 0.065 0.000 2.299 268 E HA -0.071 4.278 4.350 -0.002 0.000 0.193 268 E C 1.397 178.028 176.600 0.051 0.000 0.998 268 E CA 1.483 57.923 56.400 0.067 0.000 0.851 268 E CB 0.353 30.118 29.700 0.109 0.000 0.795 268 E HN 0.449 nan 8.360 nan 0.000 0.492 269 T N -4.507 110.071 114.554 0.041 0.000 2.969 269 T HA 0.326 4.675 4.350 -0.002 0.000 0.258 269 T C 1.575 176.281 174.700 0.011 0.000 0.962 269 T CA 0.415 62.526 62.100 0.019 0.000 0.903 269 T CB 0.956 69.825 68.868 0.002 0.000 1.177 269 T HN 0.210 nan 8.240 nan 0.000 0.511 270 G N 1.222 110.037 108.800 0.025 0.000 2.179 270 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.260 270 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.260 270 G C 0.312 175.217 174.900 0.008 0.000 0.977 270 G CA 0.105 45.224 45.100 0.032 0.000 0.641 270 G HN 1.049 nan 8.290 nan 0.000 0.533 271 V N 2.329 122.240 119.914 -0.005 0.000 2.843 271 V HA 0.366 4.485 4.120 -0.002 0.000 0.305 271 V C -1.052 175.045 176.094 0.004 0.000 1.120 271 V CA -0.137 62.160 62.300 -0.004 0.000 1.254 271 V CB 0.865 32.687 31.823 -0.001 0.000 0.901 271 V HN 0.234 nan 8.190 nan 0.000 0.503 272 P HA 0.392 nan 4.420 nan 0.000 0.274 272 P C -0.822 176.490 177.300 0.020 0.000 1.246 272 P CA -0.058 63.036 63.100 -0.010 0.000 0.795 272 P CB 0.551 32.247 31.700 -0.007 0.000 1.006 273 I N 1.904 122.472 120.570 -0.004 0.000 2.533 273 I HA 0.436 4.605 4.170 -0.002 0.000 0.290 273 I C -0.097 176.033 176.117 0.021 0.000 1.056 273 I CA -0.869 60.429 61.300 -0.002 0.000 1.057 273 I CB 1.373 39.348 38.000 -0.041 0.000 1.240 273 I HN 0.256 nan 8.210 nan 0.000 0.423 274 I N 2.989 123.587 120.570 0.048 0.000 2.646 274 I HA 0.795 4.964 4.170 -0.002 0.000 0.299 274 I C -0.334 175.813 176.117 0.050 0.000 1.036 274 I CA -0.246 61.104 61.300 0.083 0.000 1.074 274 I CB 2.319 40.413 38.000 0.156 0.000 1.258 274 I HN 0.570 nan 8.210 nan 0.000 0.430 275 T N 0.607 115.195 114.554 0.058 0.000 2.888 275 T HA 0.497 4.846 4.350 -0.002 0.000 0.288 275 T C -1.097 173.633 174.700 0.050 0.000 1.063 275 T CA -0.595 61.545 62.100 0.067 0.000 1.010 275 T CB 1.550 70.455 68.868 0.062 0.000 1.214 275 T HN 0.921 nan 8.240 nan 0.000 0.533 276 H N 0.196 119.268 119.070 0.004 0.000 2.505 276 H HA 0.627 5.182 4.556 -0.002 0.000 0.338 276 H C -0.447 174.873 175.328 -0.013 0.000 1.057 276 H CA -0.478 55.513 56.048 -0.096 0.000 1.202 276 H CB 1.421 31.357 29.762 0.291 0.000 1.466 276 H HN 0.966 nan 8.280 nan 0.000 0.499 277 T N 2.244 116.648 114.554 -0.250 0.000 2.829 277 T HA 0.232 4.581 4.350 -0.002 0.000 0.280 277 T C -0.224 174.285 174.700 -0.319 0.000 0.999 277 T CA -1.139 60.904 62.100 -0.095 0.000 0.983 277 T CB 1.822 70.668 68.868 -0.037 0.000 0.968 277 T HN 0.550 nan 8.240 nan 0.000 0.446 278 Q N 1.420 121.110 119.800 -0.184 0.000 2.296 278 Q HA 0.284 4.623 4.340 -0.002 0.000 0.257 278 Q C -0.136 175.766 176.000 -0.163 0.000 0.942 278 Q CA 0.208 55.872 55.803 -0.232 0.000 0.939 278 Q CB 0.275 28.890 28.738 -0.205 0.000 1.198 278 Q HN 0.844 nan 8.270 nan 0.000 0.429 279 E N 3.243 123.337 120.200 -0.178 0.000 2.228 279 E HA -0.278 4.071 4.350 -0.002 0.000 0.213 279 E C 0.346 176.845 176.600 -0.169 0.000 1.282 279 E CA 0.570 56.881 56.400 -0.148 0.000 0.707 279 E CB -1.698 27.940 29.700 -0.104 0.000 1.150 279 E HN 1.100 nan 8.360 nan 0.000 0.362 280 G N 0.045 108.727 108.800 -0.197 0.000 2.203 280 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.263 280 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.263 280 G C 0.068 174.733 174.900 -0.391 0.000 1.012 280 G CA 1.042 45.955 45.100 -0.312 0.000 0.749 280 G HN 0.408 nan 8.290 nan 0.000 0.512 281 Q N -1.870 117.850 119.800 -0.134 0.000 2.484 281 Q HA 0.609 4.948 4.340 -0.002 0.000 0.285 281 Q C 0.567 176.644 176.000 0.127 0.000 1.097 281 Q CA -0.902 54.904 55.803 0.006 0.000 0.802 281 Q CB 1.351 30.071 28.738 -0.031 0.000 1.444 281 Q HN 0.188 nan 8.270 nan 0.000 0.429 282 Q N -1.287 118.611 119.800 0.164 0.000 2.424 282 Q HA -0.200 4.139 4.340 -0.002 0.000 0.234 282 Q C 0.760 176.773 176.000 0.023 0.000 0.748 282 Q CA 1.072 56.916 55.803 0.068 0.000 1.286 282 Q CB -2.298 26.456 28.738 0.028 0.000 1.494 282 Q HN 1.056 nan 8.270 nan 0.000 0.683 283 G N 1.243 110.058 108.800 0.025 0.000 2.433 283 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.216 283 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.216 283 G C -0.984 173.774 174.900 -0.238 0.000 1.186 283 G CA 1.250 46.250 45.100 -0.167 0.000 0.779 283 G HN 0.400 nan 8.290 nan 0.000 0.543 284 P HA -0.074 nan 4.420 nan 0.000 0.215 284 P C 1.737 178.911 177.300 -0.209 0.000 1.157 284 P CA 1.284 64.258 63.100 -0.210 0.000 0.868 284 P CB -0.005 31.604 31.700 -0.151 0.000 0.788 285 Q N -0.493 119.224 119.800 -0.138 0.000 2.124 285 Q HA -0.170 4.169 4.340 -0.002 0.000 0.202 285 Q C 2.306 178.208 176.000 -0.162 0.000 0.977 285 Q CA 1.522 57.244 55.803 -0.135 0.000 0.850 285 Q CB -0.868 27.810 28.738 -0.100 0.000 0.901 285 Q HN 0.416 nan 8.270 nan 0.000 0.429 286 Q N -0.503 119.228 119.800 -0.116 0.000 2.079 286 Q HA -0.077 4.262 4.340 -0.002 0.000 0.200 286 Q C 2.098 178.088 176.000 -0.016 0.000 0.974 286 Q CA 1.253 57.056 55.803 -0.000 0.000 0.840 286 Q CB -0.215 28.622 28.738 0.166 0.000 0.898 286 Q HN 0.445 nan 8.270 nan 0.000 0.430 287 A N 1.279 123.997 122.820 -0.172 0.000 1.873 287 A HA -0.246 4.073 4.320 -0.002 0.000 0.215 287 A C 1.942 179.264 177.584 -0.436 0.000 1.186 287 A CA 1.586 53.454 52.037 -0.282 0.000 0.616 287 A CB -0.547 18.227 19.000 -0.376 0.000 0.823 287 A HN 0.425 nan 8.150 nan 0.000 0.442 288 E N -0.572 119.241 120.200 -0.645 0.000 2.038 288 E HA -0.226 4.123 4.350 -0.002 0.000 0.195 288 E C 1.956 178.474 176.600 -0.136 0.000 1.000 288 E CA 1.510 57.672 56.400 -0.396 0.000 0.803 288 E CB -0.250 29.316 29.700 -0.223 0.000 0.750 288 E HN 0.389 nan 8.360 nan 0.000 0.448 289 L N 1.159 122.316 121.223 -0.109 0.000 2.013 289 L HA -0.206 4.133 4.340 -0.002 0.000 0.212 289 L C 2.273 179.167 176.870 0.039 0.000 1.073 289 L CA 1.676 56.493 54.840 -0.039 0.000 0.753 289 L CB -0.650 41.354 42.059 -0.092 0.000 0.890 289 L HN 0.266 nan 8.230 nan 0.000 0.432 290 L N -1.082 120.192 121.223 0.085 0.000 2.046 290 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 290 L C 2.500 179.400 176.870 0.050 0.000 1.077 290 L CA 1.831 56.736 54.840 0.109 0.000 0.747 290 L CB -1.059 41.069 42.059 0.115 0.000 0.896 290 L HN 0.522 nan 8.230 nan 0.000 0.432 291 T N -3.362 111.206 114.554 0.022 0.000 2.737 291 T HA -0.192 4.157 4.350 -0.002 0.000 0.265 291 T C 2.098 176.818 174.700 0.033 0.000 1.038 291 T CA 1.216 63.336 62.100 0.033 0.000 1.144 291 T CB -0.733 68.169 68.868 0.057 0.000 0.866 291 T HN 0.426 nan 8.240 nan 0.000 0.434 292 S N 2.399 118.115 115.700 0.026 0.000 2.392 292 S HA -0.081 4.388 4.470 -0.002 0.000 0.232 292 S C 1.898 176.511 174.600 0.020 0.000 1.041 292 S CA 1.230 59.443 58.200 0.022 0.000 1.026 292 S CB -1.107 62.100 63.200 0.011 0.000 0.845 292 S HN 0.579 nan 8.310 nan 0.000 0.465 293 L N 1.035 122.274 121.223 0.028 0.000 2.627 293 L HA 0.321 4.660 4.340 -0.002 0.000 0.233 293 L C 1.810 178.694 176.870 0.022 0.000 1.144 293 L CA 0.328 55.183 54.840 0.026 0.000 0.892 293 L CB -0.550 41.535 42.059 0.043 0.000 1.039 293 L HN 0.651 nan 8.230 nan 0.000 0.442 294 G N -0.168 108.647 108.800 0.024 0.000 2.141 294 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.231 294 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.231 294 G C 0.316 175.231 174.900 0.025 0.000 0.984 294 G CA -0.092 45.021 45.100 0.021 0.000 0.660 294 G HN 0.467 nan 8.290 nan 0.000 0.525 295 A N 0.132 122.970 122.820 0.029 0.000 2.401 295 A HA 0.543 4.862 4.320 -0.002 0.000 0.259 295 A C 0.341 177.939 177.584 0.023 0.000 1.103 295 A CA 0.358 52.411 52.037 0.027 0.000 0.789 295 A CB 0.509 19.526 19.000 0.029 0.000 1.035 295 A HN 0.430 nan 8.150 nan 0.000 0.491 296 D N 3.391 123.802 120.400 0.018 0.000 2.346 296 D HA 0.149 4.788 4.640 -0.002 0.000 0.260 296 D C -1.176 175.130 176.300 0.010 0.000 1.252 296 D CA -1.778 52.231 54.000 0.015 0.000 0.895 296 D CB 0.996 41.804 40.800 0.014 0.000 1.097 296 D HN 0.247 nan 8.370 nan 0.000 0.489 297 P HA -0.120 nan 4.420 nan 0.000 0.225 297 P C 0.752 178.053 177.300 0.002 0.000 1.148 297 P CA 0.563 63.675 63.100 0.019 0.000 0.779 297 P CB 0.173 31.899 31.700 0.043 0.000 0.780 298 A N -0.035 122.782 122.820 -0.004 0.000 2.235 298 A HA 0.004 4.323 4.320 -0.002 0.000 0.208 298 A C 1.848 179.400 177.584 -0.054 0.000 1.172 298 A CA 0.510 52.535 52.037 -0.020 0.000 0.786 298 A CB -0.536 18.457 19.000 -0.012 0.000 0.804 298 A HN 0.072 nan 8.150 nan 0.000 0.479 299 R N -0.739 119.728 120.500 -0.054 0.000 2.616 299 R HA 0.392 4.731 4.340 -0.002 0.000 0.427 299 R C -0.962 175.282 176.300 -0.093 0.000 1.030 299 R CA 0.061 56.106 56.100 -0.092 0.000 1.133 299 R CB 0.431 30.701 30.300 -0.051 0.000 1.444 299 R HN 0.375 nan 8.270 nan 0.000 0.578 300 I N 1.444 121.973 120.570 -0.068 0.000 2.436 300 I HA 0.388 4.557 4.170 -0.002 0.000 0.289 300 I C -0.414 175.681 176.117 -0.036 0.000 1.010 300 I CA -0.604 60.671 61.300 -0.042 0.000 1.098 300 I CB 2.150 40.143 38.000 -0.013 0.000 1.266 300 I HN -0.133 nan 8.210 nan 0.000 0.434 301 M N 7.277 126.867 119.600 -0.016 0.000 2.134 301 M HA 0.484 4.963 4.480 -0.002 0.000 0.310 301 M C -1.381 174.936 176.300 0.029 0.000 0.966 301 M CA -0.747 54.564 55.300 0.018 0.000 0.922 301 M CB 1.157 33.796 32.600 0.064 0.000 1.537 301 M HN 0.343 nan 8.290 nan 0.000 0.424 302 I N 4.545 125.123 120.570 0.014 0.000 2.337 302 I HA 0.327 4.496 4.170 -0.002 0.000 0.291 302 I C 0.948 177.049 176.117 -0.027 0.000 1.046 302 I CA 0.059 61.356 61.300 -0.004 0.000 1.324 302 I CB 0.225 38.208 38.000 -0.029 0.000 1.409 302 I HN 0.787 nan 8.210 nan 0.000 0.494 303 G N 4.604 113.359 108.800 -0.075 0.000 2.522 303 G HA2 0.315 4.274 3.960 -0.002 0.000 0.304 303 G HA3 0.315 4.274 3.960 -0.002 0.000 0.304 303 G C 0.143 174.880 174.900 -0.272 0.000 1.210 303 G CA -0.276 44.710 45.100 -0.190 0.000 0.960 303 G HN 0.783 nan 8.290 nan 0.000 0.497 304 H N -1.073 117.912 119.070 -0.142 0.000 2.731 304 H HA -0.131 4.424 4.556 -0.002 0.000 0.305 304 H C 1.761 176.958 175.328 -0.218 0.000 1.132 304 H CA 0.806 56.725 56.048 -0.215 0.000 1.148 304 H CB -1.346 28.238 29.762 -0.295 0.000 1.379 304 H HN 0.327 nan 8.280 nan 0.000 0.398 305 M N 0.297 119.804 119.600 -0.156 0.000 2.374 305 M HA -0.072 4.407 4.480 -0.002 0.000 0.264 305 M C 1.617 177.696 176.300 -0.368 0.000 1.067 305 M CA 1.467 56.633 55.300 -0.223 0.000 1.103 305 M CB -0.407 32.057 32.600 -0.227 0.000 1.402 305 M HN 0.340 nan 8.290 nan 0.000 0.444 306 D N -0.723 119.352 120.400 -0.542 0.000 2.350 306 D HA -0.074 4.565 4.640 -0.002 0.000 0.216 306 D C 1.763 177.962 176.300 -0.168 0.000 0.968 306 D CA 1.059 54.783 54.000 -0.460 0.000 0.894 306 D CB -1.148 39.543 40.800 -0.181 0.000 0.909 306 D HN 0.363 nan 8.370 nan 0.000 0.520 307 G N -0.206 108.494 108.800 -0.167 0.000 2.598 307 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.215 307 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.215 307 G C 0.437 175.232 174.900 -0.175 0.000 1.131 307 G CA -0.114 44.893 45.100 -0.156 0.000 0.785 307 G HN 0.442 nan 8.290 nan 0.000 0.539 308 N N -0.873 117.718 118.700 -0.183 0.000 2.314 308 N HA 0.353 5.092 4.740 -0.002 0.000 0.294 308 N C 0.806 176.355 175.510 0.064 0.000 1.029 308 N CA -0.254 52.659 53.050 -0.228 0.000 0.845 308 N CB 1.336 39.394 38.487 -0.715 0.000 1.321 308 N HN -0.077 nan 8.380 nan 0.000 0.481 309 T N -1.251 113.325 114.554 0.036 0.000 3.145 309 T HA 0.101 4.450 4.350 -0.002 0.000 0.255 309 T C -0.051 174.721 174.700 0.120 0.000 1.039 309 T CA -0.314 61.844 62.100 0.097 0.000 0.928 309 T CB -0.138 68.752 68.868 0.037 0.000 1.029 309 T HN 0.347 nan 8.240 nan 0.000 0.554 310 D N 2.799 123.297 120.400 0.164 0.000 2.359 310 D HA 0.244 4.883 4.640 -0.002 0.000 0.230 310 D C -1.475 175.033 176.300 0.347 0.000 1.118 310 D CA -2.494 51.608 54.000 0.170 0.000 0.844 310 D CB 2.220 43.088 40.800 0.114 0.000 1.059 310 D HN 0.001 nan 8.370 nan 0.000 0.493 311 P HA -0.142 nan 4.420 nan 0.000 0.221 311 P C 1.050 178.522 177.300 0.287 0.000 1.145 311 P CA 0.675 63.919 63.100 0.241 0.000 0.795 311 P CB 0.265 32.014 31.700 0.082 0.000 0.775 312 A N -0.411 122.543 122.820 0.223 0.000 1.902 312 A HA -0.224 4.095 4.320 -0.002 0.000 0.217 312 A C 2.348 180.033 177.584 0.168 0.000 1.181 312 A CA 1.474 53.608 52.037 0.162 0.000 0.623 312 A CB -1.903 17.174 19.000 0.127 0.000 0.818 312 A HN 0.193 nan 8.150 nan 0.000 0.443 313 Y N 0.433 120.770 120.300 0.061 0.000 2.181 313 Y HA -0.283 4.266 4.550 -0.002 0.000 0.288 313 Y C 2.538 178.356 175.900 -0.137 0.000 1.146 313 Y CA 2.285 60.349 58.100 -0.061 0.000 1.164 313 Y CB -0.382 37.996 38.460 -0.137 0.000 0.982 313 Y HN 0.521 nan 8.280 nan 0.000 0.515 314 H N -0.268 118.850 119.070 0.079 0.000 2.353 314 H HA -0.094 4.461 4.556 -0.002 0.000 0.300 314 H C 2.333 177.558 175.328 -0.172 0.000 1.090 314 H CA 1.649 57.658 56.048 -0.065 0.000 1.327 314 H CB -0.188 29.595 29.762 0.035 0.000 1.383 314 H HN 0.369 nan 8.280 nan 0.000 0.508 315 R N 0.737 121.239 120.500 0.003 0.000 2.096 315 R HA -0.124 4.215 4.340 -0.002 0.000 0.235 315 R C 2.398 178.666 176.300 -0.053 0.000 1.127 315 R CA 1.122 57.181 56.100 -0.067 0.000 0.968 315 R CB -0.118 30.221 30.300 0.065 0.000 0.861 315 R HN 0.465 nan 8.270 nan 0.000 0.440 316 E N 0.003 120.168 120.200 -0.058 0.000 2.153 316 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 316 E C 1.077 177.640 176.600 -0.062 0.000 0.988 316 E CA 1.548 57.908 56.400 -0.068 0.000 0.811 316 E CB 0.188 29.845 29.700 -0.072 0.000 0.746 316 E HN 0.240 nan 8.360 nan 0.000 0.466 317 T N 0.928 115.396 114.554 -0.143 0.000 2.851 317 T HA -0.016 4.333 4.350 -0.002 0.000 0.262 317 T C 1.856 176.568 174.700 0.020 0.000 1.043 317 T CA 0.772 62.822 62.100 -0.082 0.000 1.140 317 T CB -0.106 68.583 68.868 -0.297 0.000 0.872 317 T HN 0.136 nan 8.240 nan 0.000 0.446 318 L N 0.871 122.053 121.223 -0.068 0.000 2.191 318 L HA -0.024 4.315 4.340 -0.002 0.000 0.212 318 L C 2.696 179.581 176.870 0.025 0.000 1.103 318 L CA 0.882 55.696 54.840 -0.043 0.000 0.769 318 L CB -0.456 41.465 42.059 -0.229 0.000 0.908 318 L HN 0.107 nan 8.230 nan 0.000 0.438 319 R N -0.346 120.140 120.500 -0.023 0.000 2.185 319 R HA -0.205 4.134 4.340 -0.002 0.000 0.247 319 R C 2.105 178.302 176.300 -0.171 0.000 1.159 319 R CA 1.411 57.456 56.100 -0.091 0.000 0.988 319 R CB -0.377 29.819 30.300 -0.174 0.000 0.871 319 R HN 0.441 nan 8.270 nan 0.000 0.458 320 H N -1.395 117.671 119.070 -0.006 0.000 2.556 320 H HA 0.125 4.680 4.556 -0.002 0.000 0.268 320 H C 1.191 176.524 175.328 0.008 0.000 0.996 320 H CA 1.051 57.097 56.048 -0.004 0.000 1.157 320 H CB 0.385 30.136 29.762 -0.018 0.000 1.355 320 H HN 0.551 nan 8.280 nan 0.000 0.597 321 G N 0.907 109.764 108.800 0.094 0.000 2.179 321 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.260 321 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.260 321 G C 0.659 175.599 174.900 0.068 0.000 0.977 321 G CA 0.511 45.656 45.100 0.075 0.000 0.641 321 G HN 0.433 nan 8.290 nan 0.000 0.533 322 V N -1.564 118.395 119.914 0.075 0.000 3.036 322 V HA 0.868 4.987 4.120 -0.002 0.000 0.308 322 V C 0.772 176.887 176.094 0.035 0.000 1.070 322 V CA -0.076 62.249 62.300 0.042 0.000 1.056 322 V CB 1.550 33.391 31.823 0.031 0.000 1.084 322 V HN 0.404 nan 8.190 nan 0.000 0.471 323 S N 2.287 117.999 115.700 0.020 0.000 2.632 323 S HA 0.748 5.217 4.470 -0.002 0.000 0.271 323 S C -0.120 174.504 174.600 0.040 0.000 1.260 323 S CA -0.366 57.855 58.200 0.034 0.000 1.010 323 S CB 0.876 64.087 63.200 0.019 0.000 0.965 323 S HN 0.967 nan 8.310 nan 0.000 0.534 324 I N -0.991 119.623 120.570 0.073 0.000 2.647 324 I HA 0.927 5.096 4.170 -0.002 0.000 0.295 324 I C -0.732 175.480 176.117 0.159 0.000 1.078 324 I CA -1.240 60.109 61.300 0.081 0.000 1.048 324 I CB 1.946 39.988 38.000 0.071 0.000 1.239 324 I HN 0.572 nan 8.210 nan 0.000 0.421 325 A N 4.783 127.677 122.820 0.124 0.000 2.331 325 A HA 0.763 5.082 4.320 -0.002 0.000 0.320 325 A C -1.332 176.341 177.584 0.149 0.000 1.138 325 A CA -0.375 51.776 52.037 0.189 0.000 0.790 325 A CB 0.746 19.836 19.000 0.151 0.000 1.206 325 A HN 0.607 nan 8.150 nan 0.000 0.470 326 F N 2.513 122.494 119.950 0.053 0.000 2.451 326 F HA 0.234 4.759 4.527 -0.002 0.000 0.356 326 F C 0.409 176.219 175.800 0.017 0.000 1.178 326 F CA -0.559 57.467 58.000 0.043 0.000 1.210 326 F CB 0.994 40.005 39.000 0.018 0.000 1.504 326 F HN 0.667 nan 8.300 nan 0.000 0.598 327 D N -0.145 120.320 120.400 0.108 0.000 2.501 327 D HA 0.087 4.726 4.640 -0.002 0.000 0.224 327 D C 0.682 177.006 176.300 0.040 0.000 1.202 327 D CA -0.099 53.943 54.000 0.069 0.000 0.829 327 D CB -0.008 40.816 40.800 0.041 0.000 1.023 327 D HN 0.367 nan 8.370 nan 0.000 0.499 328 R N 0.561 121.080 120.500 0.031 0.000 2.748 328 R HA 0.364 4.703 4.340 -0.002 0.000 0.395 328 R C -0.121 176.225 176.300 0.076 0.000 1.128 328 R CA -0.512 55.593 56.100 0.008 0.000 1.042 328 R CB 0.626 30.819 30.300 -0.178 0.000 1.392 328 R HN 0.139 nan 8.270 nan 0.000 0.582 329 I N 0.920 121.577 120.570 0.145 0.000 2.598 329 I HA 0.014 4.183 4.170 -0.002 0.000 0.284 329 I C 1.260 177.627 176.117 0.417 0.000 1.140 329 I CA 1.129 62.548 61.300 0.198 0.000 1.420 329 I CB 0.845 38.890 38.000 0.075 0.000 1.387 329 I HN 0.628 nan 8.210 nan 0.000 0.553 330 G N 5.166 114.187 108.800 0.369 0.000 2.253 330 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.209 330 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.209 330 G C -0.257 174.704 174.900 0.102 0.000 0.997 330 G CA -0.634 44.631 45.100 0.275 0.000 0.640 330 G HN 0.446 nan 8.290 nan 0.000 0.496 331 L N 2.561 123.740 121.223 -0.074 0.000 2.270 331 L HA 0.633 4.972 4.340 -0.002 0.000 0.286 331 L C 0.144 176.905 176.870 -0.181 0.000 1.059 331 L CA -0.440 54.185 54.840 -0.359 0.000 0.839 331 L CB 0.726 42.331 42.059 -0.756 0.000 1.221 331 L HN 0.328 nan 8.230 nan 0.000 0.431 332 Q N 4.050 123.786 119.800 -0.107 0.000 2.322 332 Q HA 0.533 4.872 4.340 -0.002 0.000 0.265 332 Q C 0.788 176.753 176.000 -0.058 0.000 0.985 332 Q CA -0.319 55.450 55.803 -0.057 0.000 0.849 332 Q CB 1.650 30.382 28.738 -0.009 0.000 1.274 332 Q HN 0.894 nan 8.270 nan 0.000 0.449 333 G N 2.909 111.677 108.800 -0.054 0.000 2.341 333 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.292 333 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.292 333 G C -0.248 174.619 174.900 -0.055 0.000 1.021 333 G CA 0.619 45.691 45.100 -0.046 0.000 0.905 333 G HN 0.633 nan 8.290 nan 0.000 0.508 334 I N -1.361 119.159 120.570 -0.084 0.000 2.827 334 I HA 0.431 4.600 4.170 -0.002 0.000 0.298 334 I C 0.962 177.018 176.117 -0.101 0.000 1.235 334 I CA -0.761 60.490 61.300 -0.082 0.000 1.021 334 I CB 1.950 39.898 38.000 -0.088 0.000 1.259 334 I HN 0.513 nan 8.210 nan 0.000 0.427 335 V N 6.207 126.080 119.914 -0.069 0.000 4.868 335 V HA -0.262 3.857 4.120 -0.002 0.000 0.274 335 V C 1.219 177.265 176.094 -0.079 0.000 0.450 335 V CA 1.437 63.700 62.300 -0.062 0.000 0.773 335 V CB -2.445 29.332 31.823 -0.076 0.000 0.704 335 V HN 1.486 nan 8.190 nan 0.000 1.326 336 G N -1.964 106.792 108.800 -0.073 0.000 2.284 336 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.247 336 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.247 336 G C 0.270 175.115 174.900 -0.091 0.000 1.012 336 G CA 0.483 45.537 45.100 -0.077 0.000 0.618 336 G HN 1.050 nan 8.290 nan 0.000 0.521 337 T N 4.562 119.049 114.554 -0.111 0.000 2.946 337 T HA 0.402 4.752 4.350 -0.002 0.000 0.312 337 T C -1.128 173.525 174.700 -0.077 0.000 1.066 337 T CA 0.689 62.720 62.100 -0.116 0.000 1.138 337 T CB 1.396 70.171 68.868 -0.156 0.000 1.014 337 T HN 0.437 nan 8.240 nan 0.000 0.544 338 P HA 0.247 nan 4.420 nan 0.000 0.282 338 P C -0.171 177.123 177.300 -0.011 0.000 1.287 338 P CA -0.572 62.512 63.100 -0.027 0.000 0.792 338 P CB 0.416 32.111 31.700 -0.009 0.000 1.163 339 T N -3.062 111.496 114.554 0.007 0.000 2.849 339 T HA 0.173 4.522 4.350 -0.002 0.000 0.284 339 T C 0.894 175.623 174.700 0.050 0.000 1.004 339 T CA -0.286 61.828 62.100 0.023 0.000 1.021 339 T CB 0.066 68.949 68.868 0.024 0.000 1.013 339 T HN 0.174 nan 8.240 nan 0.000 0.527 340 D N 0.733 121.178 120.400 0.074 0.000 2.144 340 D HA 0.002 4.641 4.640 -0.002 0.000 0.200 340 D C 2.335 178.678 176.300 0.071 0.000 0.978 340 D CA 1.502 55.563 54.000 0.102 0.000 0.833 340 D CB -0.715 40.186 40.800 0.168 0.000 0.961 340 D HN 0.737 nan 8.370 nan 0.000 0.470 341 A N 0.962 123.816 122.820 0.056 0.000 1.883 341 A HA -0.253 4.066 4.320 -0.002 0.000 0.217 341 A C 2.087 179.691 177.584 0.035 0.000 1.186 341 A CA 1.784 53.844 52.037 0.038 0.000 0.624 341 A CB -0.627 18.392 19.000 0.032 0.000 0.822 341 A HN 0.225 nan 8.150 nan 0.000 0.444 342 E N -0.602 119.622 120.200 0.040 0.000 2.058 342 E HA -0.206 4.143 4.350 -0.002 0.000 0.194 342 E C 2.354 178.996 176.600 0.069 0.000 0.997 342 E CA 1.359 57.785 56.400 0.043 0.000 0.801 342 E CB -0.180 29.541 29.700 0.036 0.000 0.746 342 E HN 0.562 nan 8.360 nan 0.000 0.450 343 R N 0.421 120.982 120.500 0.102 0.000 2.083 343 R HA -0.132 4.207 4.340 -0.002 0.000 0.237 343 R C 2.494 178.841 176.300 0.079 0.000 1.137 343 R CA 1.141 57.357 56.100 0.194 0.000 0.951 343 R CB -0.462 29.982 30.300 0.241 0.000 0.851 343 R HN 0.184 nan 8.270 nan 0.000 0.434 344 L N 0.288 121.519 121.223 0.013 0.000 2.131 344 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 344 L C 2.713 179.548 176.870 -0.059 0.000 1.092 344 L CA 1.145 55.952 54.840 -0.055 0.000 0.759 344 L CB -0.444 41.596 42.059 -0.033 0.000 0.903 344 L HN 0.243 nan 8.230 nan 0.000 0.435 345 S N -0.402 115.286 115.700 -0.019 0.000 2.368 345 S HA -0.137 4.332 4.470 -0.002 0.000 0.224 345 S C 1.957 176.539 174.600 -0.030 0.000 1.029 345 S CA 1.312 59.502 58.200 -0.016 0.000 0.988 345 S CB -0.102 63.100 63.200 0.004 0.000 0.838 345 S HN 0.178 nan 8.310 nan 0.000 0.462 346 V N 1.713 121.616 119.914 -0.019 0.000 2.358 346 V HA -0.064 4.055 4.120 -0.002 0.000 0.246 346 V C 2.439 178.455 176.094 -0.130 0.000 1.047 346 V CA 1.638 63.912 62.300 -0.043 0.000 1.035 346 V CB -0.664 31.160 31.823 0.002 0.000 0.658 346 V HN 0.471 nan 8.190 nan 0.000 0.452 347 L N 0.860 121.925 121.223 -0.264 0.000 2.046 347 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 347 L C 2.736 179.465 176.870 -0.235 0.000 1.077 347 L CA 2.818 57.372 54.840 -0.475 0.000 0.747 347 L CB -0.886 40.787 42.059 -0.643 0.000 0.896 347 L HN 0.609 nan 8.230 nan 0.000 0.432 348 T N -5.692 108.775 114.554 -0.146 0.000 2.904 348 T HA -0.122 4.227 4.350 -0.002 0.000 0.267 348 T C 1.788 176.462 174.700 -0.042 0.000 1.059 348 T CA 1.455 63.505 62.100 -0.083 0.000 1.137 348 T CB -0.887 67.945 68.868 -0.060 0.000 0.879 348 T HN 0.300 nan 8.240 nan 0.000 0.467 349 T N 2.544 117.078 114.554 -0.034 0.000 2.674 349 T HA 0.103 4.452 4.350 -0.002 0.000 0.265 349 T C 1.883 176.613 174.700 0.050 0.000 1.039 349 T CA 1.326 63.430 62.100 0.007 0.000 1.150 349 T CB -0.538 68.336 68.868 0.011 0.000 0.864 349 T HN 0.305 nan 8.240 nan 0.000 0.427 350 L N 0.393 121.644 121.223 0.047 0.000 2.083 350 L HA -0.057 4.282 4.340 -0.002 0.000 0.209 350 L C 2.492 179.481 176.870 0.198 0.000 1.083 350 L CA 1.063 56.009 54.840 0.177 0.000 0.752 350 L CB -0.612 41.487 42.059 0.066 0.000 0.899 350 L HN 0.246 nan 8.230 nan 0.000 0.433 351 L N -0.419 120.834 121.223 0.050 0.000 2.093 351 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 351 L C 2.532 179.411 176.870 0.015 0.000 1.085 351 L CA 1.288 56.143 54.840 0.025 0.000 0.755 351 L CB -0.849 41.190 42.059 -0.032 0.000 0.904 351 L HN 0.306 nan 8.230 nan 0.000 0.435 352 G N -0.996 107.810 108.800 0.010 0.000 2.598 352 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.215 352 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.215 352 G C 1.184 176.077 174.900 -0.012 0.000 1.131 352 G CA 0.135 45.233 45.100 -0.003 0.000 0.785 352 G HN 0.405 nan 8.290 nan 0.000 0.539 353 E N -0.483 119.719 120.200 0.003 0.000 2.465 353 E HA 0.311 4.660 4.350 -0.002 0.000 0.195 353 E C 1.521 177.961 176.600 -0.266 0.000 1.028 353 E CA 0.104 56.460 56.400 -0.073 0.000 0.899 353 E CB 0.263 29.989 29.700 0.043 0.000 1.032 353 E HN 0.311 nan 8.360 nan 0.000 0.468 354 G N 0.980 109.682 108.800 -0.163 0.000 2.136 354 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.242 354 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.242 354 G C 0.258 175.055 174.900 -0.172 0.000 0.989 354 G CA 0.047 45.035 45.100 -0.187 0.000 0.682 354 G HN 0.351 nan 8.290 nan 0.000 0.522 355 Y N 0.339 120.640 120.300 0.003 0.000 2.462 355 Y HA 0.454 5.003 4.550 -0.002 0.000 0.293 355 Y C 2.618 178.525 175.900 0.011 0.000 1.195 355 Y CA 0.762 58.871 58.100 0.014 0.000 1.276 355 Y CB -0.235 38.245 38.460 0.033 0.000 1.082 355 Y HN 0.404 nan 8.280 nan 0.000 0.514 356 A N 0.194 123.085 122.820 0.119 0.000 1.927 356 A HA -0.261 4.058 4.320 -0.002 0.000 0.220 356 A C 1.931 179.558 177.584 0.072 0.000 1.185 356 A CA 2.284 54.363 52.037 0.070 0.000 0.639 356 A CB -0.507 18.510 19.000 0.030 0.000 0.820 356 A HN 0.333 nan 8.150 nan 0.000 0.451 357 D N -1.081 119.362 120.400 0.073 0.000 2.351 357 D HA -0.068 4.571 4.640 -0.002 0.000 0.216 357 D C 1.387 177.733 176.300 0.076 0.000 0.968 357 D CA 0.674 54.711 54.000 0.061 0.000 0.899 357 D CB -0.038 40.791 40.800 0.049 0.000 0.907 357 D HN 0.328 nan 8.370 nan 0.000 0.514 358 R N -0.341 120.226 120.500 0.112 0.000 2.535 358 R HA 0.278 4.617 4.340 -0.002 0.000 0.323 358 R C 0.111 176.475 176.300 0.108 0.000 0.979 358 R CA -0.168 55.996 56.100 0.107 0.000 1.120 358 R CB 0.892 31.276 30.300 0.139 0.000 1.306 358 R HN 0.136 nan 8.270 nan 0.000 0.540 359 L N 1.837 123.124 121.223 0.108 0.000 2.296 359 L HA 0.478 4.817 4.340 -0.002 0.000 0.286 359 L C -0.603 176.330 176.870 0.105 0.000 1.023 359 L CA -0.807 54.102 54.840 0.115 0.000 0.812 359 L CB 1.319 43.411 42.059 0.056 0.000 1.223 359 L HN -0.240 nan 8.230 nan 0.000 0.421 360 L N 4.243 125.556 121.223 0.149 0.000 2.323 360 L HA 0.646 4.985 4.340 -0.002 0.000 0.265 360 L C -0.621 176.336 176.870 0.144 0.000 1.012 360 L CA -0.245 54.679 54.840 0.139 0.000 0.820 360 L CB 2.110 44.271 42.059 0.171 0.000 1.334 360 L HN 0.377 nan 8.230 nan 0.000 0.427 361 L N 0.632 121.909 121.223 0.090 0.000 2.385 361 L HA 0.815 5.154 4.340 -0.002 0.000 0.273 361 L C -0.282 176.581 176.870 -0.013 0.000 0.990 361 L CA -0.158 54.709 54.840 0.046 0.000 0.821 361 L CB 1.937 43.979 42.059 -0.028 0.000 1.279 361 L HN 0.566 nan 8.230 nan 0.000 0.412 362 S N -1.091 114.582 115.700 -0.045 0.000 2.688 362 S HA 0.496 4.965 4.470 -0.002 0.000 0.275 362 S C -0.169 174.318 174.600 -0.188 0.000 1.175 362 S CA -0.547 57.579 58.200 -0.123 0.000 0.818 362 S CB 1.281 64.529 63.200 0.080 0.000 1.157 362 S HN 0.721 nan 8.310 nan 0.000 0.482 363 H N 0.482 119.672 119.070 0.200 0.000 2.681 363 H HA 0.218 4.772 4.556 -0.002 0.000 0.268 363 H C -0.071 175.493 175.328 0.393 0.000 0.967 363 H CA 0.652 56.870 56.048 0.284 0.000 1.233 363 H CB 0.212 30.129 29.762 0.259 0.000 1.445 363 H HN 0.716 nan 8.280 nan 0.000 0.494 364 D N 1.873 122.533 120.400 0.433 0.000 2.907 364 D HA -0.150 4.489 4.640 -0.002 0.000 0.226 364 D C 0.043 176.692 176.300 0.580 0.000 1.141 364 D CA 0.795 55.070 54.000 0.459 0.000 0.779 364 D CB -1.202 39.746 40.800 0.247 0.000 1.095 364 D HN 0.467 nan 8.370 nan 0.000 0.430 365 S N -0.702 115.199 115.700 0.336 0.000 2.614 365 S HA 0.598 5.067 4.470 -0.002 0.000 0.265 365 S C 0.515 175.006 174.600 -0.182 0.000 1.303 365 S CA -0.643 57.433 58.200 -0.207 0.000 1.000 365 S CB 1.568 64.672 63.200 -0.161 0.000 0.935 365 S HN 0.275 nan 8.310 nan 0.000 0.551 366 I N 1.785 122.061 120.570 -0.491 0.000 2.410 366 I HA 0.272 4.441 4.170 -0.002 0.000 0.286 366 I C -0.105 175.943 176.117 -0.114 0.000 1.009 366 I CA -0.649 60.379 61.300 -0.455 0.000 1.111 366 I CB 1.398 38.749 38.000 -1.082 0.000 1.262 366 I HN 0.782 nan 8.210 nan 0.000 0.443 367 W N 2.839 124.009 121.300 -0.217 0.000 2.409 367 W HA -0.009 4.648 4.660 -0.004 0.000 0.299 367 W C 0.973 177.494 176.519 0.002 0.000 1.203 367 W CA 0.317 57.612 57.345 -0.083 0.000 1.298 367 W CB -0.591 28.871 29.460 0.003 0.000 1.127 367 W HN 0.442 nan 8.180 nan 0.000 0.528 368 H N -2.365 116.775 119.070 0.118 0.000 3.018 368 H HA 0.244 4.799 4.556 -0.001 0.000 0.334 368 H C -1.210 174.132 175.328 0.024 0.000 0.983 368 H CA -1.193 54.922 56.048 0.113 0.000 1.363 368 H CB 0.470 30.318 29.762 0.143 0.000 1.668 368 H HN -0.248 nan 8.280 nan 0.000 0.513 369 W N 5.421 126.525 121.300 -0.327 0.000 2.202 369 W HA 0.338 4.997 4.660 -0.001 0.000 0.332 369 W C -0.354 176.073 176.519 -0.154 0.000 1.263 369 W CA -0.389 56.846 57.345 -0.184 0.000 1.223 369 W CB 0.642 30.020 29.460 -0.137 0.000 1.128 369 W HN 0.367 nan 8.180 nan 0.000 0.573 370 L N 3.265 124.533 121.223 0.075 0.000 2.343 370 L HA 0.810 5.149 4.340 -0.002 0.000 0.275 370 L C 0.974 177.895 176.870 0.084 0.000 1.056 370 L CA -0.348 54.449 54.840 -0.071 0.000 0.804 370 L CB 0.760 42.389 42.059 -0.716 0.000 1.203 370 L HN 0.761 nan 8.230 nan 0.000 0.440 371 G N 1.952 110.866 108.800 0.191 0.000 2.587 371 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.212 371 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.212 371 G C -0.619 174.374 174.900 0.154 0.000 1.327 371 G CA -0.775 44.462 45.100 0.229 0.000 0.898 371 G HN 0.575 nan 8.290 nan 0.000 0.551 372 R N 1.503 122.069 120.500 0.110 0.000 2.490 372 R HA 0.399 4.738 4.340 -0.002 0.000 0.280 372 R C -1.739 174.569 176.300 0.013 0.000 1.077 372 R CA -0.743 55.392 56.100 0.059 0.000 1.065 372 R CB 0.458 30.781 30.300 0.038 0.000 1.003 372 R HN 0.519 nan 8.270 nan 0.000 0.470 373 P HA -0.003 nan 4.420 nan 0.000 0.263 373 P C -2.450 174.744 177.300 -0.177 0.000 1.175 373 P CA -0.790 62.254 63.100 -0.093 0.000 0.761 373 P CB -0.222 31.440 31.700 -0.063 0.000 0.794 374 P HA 0.149 nan 4.420 nan 0.000 0.265 374 P C -0.457 176.704 177.300 -0.231 0.000 1.193 374 P CA 0.106 62.954 63.100 -0.419 0.000 0.765 374 P CB 0.323 31.505 31.700 -0.865 0.000 0.823 375 A N 4.337 127.068 122.820 -0.149 0.000 2.279 375 A HA 0.382 4.701 4.320 -0.002 0.000 0.306 375 A C 0.162 177.704 177.584 -0.071 0.000 1.300 375 A CA -0.613 51.373 52.037 -0.086 0.000 0.925 375 A CB -0.489 18.478 19.000 -0.055 0.000 1.152 375 A HN 0.529 nan 8.150 nan 0.000 0.544 376 I N 5.461 126.000 120.570 -0.053 0.000 2.269 376 I HA 0.186 4.355 4.170 -0.002 0.000 0.293 376 I C -1.747 174.365 176.117 -0.009 0.000 1.106 376 I CA -1.664 59.623 61.300 -0.023 0.000 1.248 376 I CB 0.535 38.534 38.000 -0.001 0.000 1.444 376 I HN 0.480 nan 8.210 nan 0.000 0.497 377 P HA -0.037 nan 4.420 nan 0.000 0.261 377 P C 0.422 177.724 177.300 0.003 0.000 1.173 377 P CA 0.152 63.251 63.100 -0.003 0.000 0.760 377 P CB 0.993 32.691 31.700 -0.002 0.000 0.783 378 E N 3.206 123.407 120.200 0.002 0.000 2.147 378 E HA -0.222 4.127 4.350 -0.002 0.000 0.199 378 E C 2.111 178.716 176.600 0.008 0.000 1.005 378 E CA 2.263 58.666 56.400 0.006 0.000 0.810 378 E CB -0.882 28.820 29.700 0.003 0.000 0.736 378 E HN 0.619 nan 8.360 nan 0.000 0.460 379 A N -0.006 122.817 122.820 0.005 0.000 2.125 379 A HA -0.008 4.311 4.320 -0.002 0.000 0.219 379 A C 2.105 179.694 177.584 0.008 0.000 1.156 379 A CA 1.635 53.675 52.037 0.005 0.000 0.671 379 A CB -0.327 18.674 19.000 0.002 0.000 0.794 379 A HN 0.244 nan 8.150 nan 0.000 0.459 380 A N -1.019 121.807 122.820 0.011 0.000 2.308 380 A HA 0.431 4.750 4.320 -0.002 0.000 0.217 380 A C 1.760 179.362 177.584 0.031 0.000 1.216 380 A CA 0.070 52.117 52.037 0.016 0.000 0.864 380 A CB -0.332 18.678 19.000 0.017 0.000 0.902 380 A HN 0.402 nan 8.150 nan 0.000 0.499 381 L N 0.584 121.825 121.223 0.030 0.000 2.013 381 L HA -0.149 4.190 4.340 -0.002 0.000 0.212 381 L C -0.121 176.776 176.870 0.045 0.000 1.073 381 L CA 1.997 56.861 54.840 0.041 0.000 0.753 381 L CB -1.246 40.830 42.059 0.028 0.000 0.890 381 L HN 0.312 nan 8.230 nan 0.000 0.432 382 P HA -0.177 nan 4.420 nan 0.000 0.217 382 P C 1.328 178.647 177.300 0.030 0.000 1.150 382 P CA 1.904 65.021 63.100 0.029 0.000 0.832 382 P CB 0.025 31.736 31.700 0.019 0.000 0.787 383 A N 0.428 123.261 122.820 0.022 0.000 2.019 383 A HA -0.093 4.226 4.320 -0.002 0.000 0.219 383 A C 2.149 179.748 177.584 0.025 0.000 1.164 383 A CA 2.124 54.163 52.037 0.002 0.000 0.644 383 A CB -1.331 17.655 19.000 -0.022 0.000 0.805 383 A HN 0.256 nan 8.150 nan 0.000 0.449 384 V N -3.628 116.345 119.914 0.099 0.000 3.528 384 V HA 0.230 4.349 4.120 -0.002 0.000 0.294 384 V C 1.611 177.852 176.094 0.245 0.000 1.404 384 V CA 0.877 63.324 62.300 0.245 0.000 1.065 384 V CB -0.280 31.758 31.823 0.359 0.000 0.904 384 V HN 0.435 nan 8.190 nan 0.000 0.435 385 K N 0.961 121.440 120.400 0.132 0.000 2.074 385 K HA -0.209 4.110 4.320 -0.002 0.000 0.209 385 K C 1.243 177.913 176.600 0.116 0.000 1.048 385 K CA 2.220 58.568 56.287 0.103 0.000 0.926 385 K CB -0.066 32.466 32.500 0.053 0.000 0.713 385 K HN 0.555 nan 8.250 nan 0.000 0.444 386 D N -0.919 119.495 120.400 0.022 0.000 2.340 386 D HA -0.050 4.589 4.640 -0.002 0.000 0.217 386 D C -0.261 175.947 176.300 -0.152 0.000 1.081 386 D CA 0.018 53.892 54.000 -0.211 0.000 0.842 386 D CB -0.061 40.269 40.800 -0.784 0.000 0.934 386 D HN 0.270 nan 8.370 nan 0.000 0.511 387 W N 4.876 126.133 121.300 -0.070 0.000 1.606 387 W HA 0.062 4.722 4.660 0.000 0.000 0.455 387 W C 0.009 176.555 176.519 0.045 0.000 0.711 387 W CA -0.365 56.980 57.345 0.001 0.000 1.876 387 W CB -1.052 28.450 29.460 0.071 0.000 1.776 387 W HN 0.072 nan 8.180 nan 0.000 0.229 388 H N 2.228 121.252 119.070 -0.077 0.000 3.008 388 H HA 0.345 4.900 4.556 -0.003 0.000 0.354 388 H C -2.435 172.599 175.328 -0.489 0.000 1.252 388 H CA -1.892 53.987 56.048 -0.282 0.000 1.117 388 H CB 1.336 30.972 29.762 -0.210 0.000 1.857 388 H HN -0.098 nan 8.280 nan 0.000 0.547 389 P HA 0.039 nan 4.420 nan 0.000 0.239 389 P C 0.808 177.840 177.300 -0.448 0.000 1.184 389 P CA 0.376 63.083 63.100 -0.654 0.000 0.760 389 P CB 0.237 31.806 31.700 -0.220 0.000 0.884 390 L N -2.180 118.954 121.223 -0.148 0.000 2.616 390 L HA 0.143 4.482 4.340 -0.002 0.000 0.229 390 L C 2.543 179.477 176.870 0.107 0.000 1.110 390 L CA -0.012 54.869 54.840 0.068 0.000 0.884 390 L CB -0.928 41.247 42.059 0.193 0.000 1.115 390 L HN 0.008 nan 8.230 nan 0.000 0.481 391 H N 1.496 120.364 119.070 -0.337 0.000 2.319 391 H HA -0.163 4.392 4.556 -0.002 0.000 0.299 391 H C 2.090 177.504 175.328 0.145 0.000 1.092 391 H CA 2.042 58.018 56.048 -0.120 0.000 1.302 391 H CB -0.010 29.579 29.762 -0.288 0.000 1.373 391 H HN 0.180 nan 8.280 nan 0.000 0.497 392 I N -0.513 120.233 120.570 0.294 0.000 2.142 392 I HA -0.297 3.872 4.170 -0.002 0.000 0.240 392 I C 2.605 178.734 176.117 0.019 0.000 1.078 392 I CA 1.520 62.815 61.300 -0.008 0.000 1.343 392 I CB -0.430 37.529 38.000 -0.067 0.000 1.046 392 I HN 0.223 nan 8.210 nan 0.000 0.405 393 S N 0.311 116.068 115.700 0.094 0.000 2.374 393 S HA -0.221 4.248 4.470 -0.002 0.000 0.227 393 S C 1.524 176.155 174.600 0.052 0.000 1.037 393 S CA 1.780 60.018 58.200 0.063 0.000 1.024 393 S CB -0.274 62.970 63.200 0.073 0.000 0.861 393 S HN 0.445 nan 8.310 nan 0.000 0.456 394 D N 0.104 120.551 120.400 0.079 0.000 2.301 394 D HA 0.061 4.700 4.640 -0.002 0.000 0.206 394 D C 1.074 177.421 176.300 0.078 0.000 0.979 394 D CA 0.725 54.775 54.000 0.084 0.000 0.874 394 D CB -0.083 40.790 40.800 0.122 0.000 0.968 394 D HN 0.338 nan 8.370 nan 0.000 0.510 395 D N -0.497 119.944 120.400 0.068 0.000 2.626 395 D HA 0.067 4.706 4.640 -0.002 0.000 0.274 395 D C 2.137 178.410 176.300 -0.045 0.000 1.045 395 D CA -0.101 53.930 54.000 0.051 0.000 0.925 395 D CB 0.605 41.515 40.800 0.182 0.000 1.260 395 D HN 0.039 nan 8.370 nan 0.000 0.490 396 I N 1.484 121.964 120.570 -0.151 0.000 2.235 396 I HA -0.080 4.089 4.170 -0.002 0.000 0.241 396 I C 2.603 178.670 176.117 -0.083 0.000 1.085 396 I CA 0.720 61.928 61.300 -0.152 0.000 1.378 396 I CB -1.042 36.820 38.000 -0.230 0.000 1.076 396 I HN -0.025 nan 8.210 nan 0.000 0.415 397 L N 0.900 122.086 121.223 -0.062 0.000 1.970 397 L HA -0.178 4.161 4.340 -0.002 0.000 0.212 397 L C -0.021 176.833 176.870 -0.026 0.000 1.071 397 L CA 1.920 56.736 54.840 -0.039 0.000 0.751 397 L CB -2.416 39.631 42.059 -0.021 0.000 0.889 397 L HN 0.146 nan 8.230 nan 0.000 0.432 398 P HA -0.196 nan 4.420 nan 0.000 0.216 398 P C 1.046 178.341 177.300 -0.009 0.000 1.150 398 P CA 1.585 64.682 63.100 -0.005 0.000 0.843 398 P CB 0.005 31.709 31.700 0.007 0.000 0.787 399 D N -1.178 119.214 120.400 -0.015 0.000 2.183 399 D HA -0.083 4.556 4.640 -0.002 0.000 0.203 399 D C 1.810 178.095 176.300 -0.025 0.000 0.969 399 D CA 0.905 54.897 54.000 -0.014 0.000 0.842 399 D CB -0.521 40.271 40.800 -0.013 0.000 0.957 399 D HN 0.084 nan 8.370 nan 0.000 0.484 400 L N -0.088 121.113 121.223 -0.038 0.000 2.072 400 L HA -0.043 4.296 4.340 -0.002 0.000 0.205 400 L C 2.635 179.486 176.870 -0.031 0.000 1.079 400 L CA 0.548 55.362 54.840 -0.044 0.000 0.752 400 L CB -0.271 41.752 42.059 -0.060 0.000 0.906 400 L HN -0.079 nan 8.230 nan 0.000 0.436 401 R N 0.698 121.184 120.500 -0.024 0.000 2.091 401 R HA -0.177 4.162 4.340 -0.002 0.000 0.238 401 R C 2.210 178.502 176.300 -0.013 0.000 1.136 401 R CA 1.599 57.689 56.100 -0.016 0.000 0.959 401 R CB -0.792 29.501 30.300 -0.011 0.000 0.856 401 R HN 0.471 nan 8.270 nan 0.000 0.437 402 R N 0.709 121.203 120.500 -0.010 0.000 2.280 402 R HA 0.016 4.355 4.340 -0.002 0.000 0.207 402 R C 1.485 177.780 176.300 -0.009 0.000 1.043 402 R CA 1.058 57.154 56.100 -0.007 0.000 1.006 402 R CB -0.093 30.205 30.300 -0.002 0.000 0.885 402 R HN 0.041 nan 8.270 nan 0.000 0.467 403 R N -0.555 119.937 120.500 -0.014 0.000 2.300 403 R HA 0.133 4.472 4.340 -0.002 0.000 0.199 403 R C 0.755 177.045 176.300 -0.016 0.000 0.920 403 R CA 0.704 56.795 56.100 -0.015 0.000 1.046 403 R CB 0.743 31.030 30.300 -0.022 0.000 0.984 403 R HN 0.584 nan 8.270 nan 0.000 0.493 404 G N -0.058 108.733 108.800 -0.016 0.000 2.284 404 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.201 404 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.201 404 G C 0.119 175.009 174.900 -0.017 0.000 0.998 404 G CA -0.620 44.472 45.100 -0.015 0.000 0.651 404 G HN 0.028 nan 8.290 nan 0.000 0.489 405 I N 2.957 123.513 120.570 -0.023 0.000 2.813 405 I HA 0.303 4.472 4.170 -0.002 0.000 0.287 405 I C 1.504 177.610 176.117 -0.018 0.000 1.196 405 I CA 0.820 62.106 61.300 -0.025 0.000 1.421 405 I CB 0.369 38.348 38.000 -0.035 0.000 1.365 405 I HN 0.418 nan 8.210 nan 0.000 0.591 406 T N 1.182 115.727 114.554 -0.016 0.000 2.918 406 T HA 0.215 4.564 4.350 -0.002 0.000 0.283 406 T C 0.984 175.679 174.700 -0.009 0.000 1.001 406 T CA -0.668 61.425 62.100 -0.011 0.000 1.041 406 T CB 1.730 70.593 68.868 -0.009 0.000 1.028 406 T HN 0.701 nan 8.240 nan 0.000 0.511 407 E N 0.365 120.562 120.200 -0.006 0.000 2.171 407 E HA -0.238 4.111 4.350 -0.002 0.000 0.197 407 E C 1.803 178.402 176.600 -0.001 0.000 0.997 407 E CA 1.449 57.847 56.400 -0.003 0.000 0.810 407 E CB 0.010 29.709 29.700 -0.001 0.000 0.738 407 E HN 0.854 nan 8.360 nan 0.000 0.467 408 E N -0.228 119.971 120.200 -0.002 0.000 2.106 408 E HA -0.189 4.160 4.350 -0.002 0.000 0.192 408 E C 2.172 178.772 176.600 0.001 0.000 0.984 408 E CA 0.940 57.340 56.400 0.000 0.000 0.806 408 E CB 0.126 29.826 29.700 -0.001 0.000 0.750 408 E HN 0.404 nan 8.360 nan 0.000 0.458 409 Q N -0.118 119.679 119.800 -0.004 0.000 2.079 409 Q HA -0.112 4.227 4.340 -0.002 0.000 0.200 409 Q C 2.338 178.335 176.000 -0.004 0.000 0.974 409 Q CA 1.175 56.975 55.803 -0.004 0.000 0.840 409 Q CB 0.022 28.753 28.738 -0.012 0.000 0.898 409 Q HN 0.172 nan 8.270 nan 0.000 0.430 410 V N 0.977 120.886 119.914 -0.008 0.000 2.343 410 V HA -0.185 3.934 4.120 -0.002 0.000 0.247 410 V C 2.253 178.350 176.094 0.004 0.000 1.051 410 V CA 2.042 64.337 62.300 -0.008 0.000 1.036 410 V CB -1.028 30.788 31.823 -0.010 0.000 0.654 410 V HN 0.542 nan 8.190 nan 0.000 0.451 411 G N -1.297 107.508 108.800 0.008 0.000 2.471 411 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.219 411 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.219 411 G C 1.492 176.406 174.900 0.023 0.000 1.125 411 G CA 0.842 45.951 45.100 0.016 0.000 0.775 411 G HN 0.485 nan 8.290 nan 0.000 0.548 412 Q N 0.211 120.022 119.800 0.019 0.000 2.049 412 Q HA 0.098 4.437 4.340 -0.002 0.000 0.198 412 Q C 2.546 178.567 176.000 0.035 0.000 0.971 412 Q CA 1.270 57.088 55.803 0.025 0.000 0.833 412 Q CB -0.344 28.407 28.738 0.021 0.000 0.896 412 Q HN 0.483 nan 8.270 nan 0.000 0.434 413 M N -0.505 119.112 119.600 0.029 0.000 2.086 413 M HA -0.137 4.342 4.480 -0.002 0.000 0.261 413 M C 2.071 178.402 176.300 0.053 0.000 1.067 413 M CA 2.174 57.496 55.300 0.037 0.000 1.116 413 M CB -0.425 32.182 32.600 0.013 0.000 1.348 413 M HN 0.413 nan 8.290 nan 0.000 0.407 414 T N -3.377 111.202 114.554 0.042 0.000 3.054 414 T HA 0.098 4.447 4.350 -0.002 0.000 0.259 414 T C 1.406 176.144 174.700 0.064 0.000 1.092 414 T CA 0.579 62.710 62.100 0.052 0.000 1.121 414 T CB -0.012 68.876 68.868 0.035 0.000 0.912 414 T HN 0.193 nan 8.240 nan 0.000 0.489 415 V N 0.334 120.283 119.914 0.057 0.000 3.058 415 V HA 0.390 4.509 4.120 -0.002 0.000 0.233 415 V C 2.864 178.998 176.094 0.065 0.000 1.255 415 V CA 0.560 62.896 62.300 0.061 0.000 1.267 415 V CB -0.701 31.149 31.823 0.044 0.000 1.049 415 V HN 0.485 nan 8.190 nan 0.000 0.486 416 G N 1.254 110.085 108.800 0.051 0.000 2.511 416 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.216 416 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.216 416 G C 1.306 176.237 174.900 0.051 0.000 1.218 416 G CA 1.405 46.532 45.100 0.044 0.000 0.788 416 G HN 0.486 nan 8.290 nan 0.000 0.560 417 N N 1.583 120.317 118.700 0.055 0.000 2.094 417 N HA -0.070 4.669 4.740 -0.002 0.000 0.191 417 N C -0.329 175.222 175.510 0.069 0.000 1.023 417 N CA 1.602 54.683 53.050 0.052 0.000 0.857 417 N CB -1.355 37.170 38.487 0.063 0.000 1.013 417 N HN 0.264 nan 8.380 nan 0.000 0.426 418 P HA 0.006 nan 4.420 nan 0.000 0.216 418 P C 1.143 178.595 177.300 0.255 0.000 1.153 418 P CA 1.495 64.785 63.100 0.317 0.000 0.844 418 P CB -0.089 31.794 31.700 0.305 0.000 0.787 419 A N 0.217 123.127 122.820 0.150 0.000 1.917 419 A HA -0.249 4.070 4.320 -0.002 0.000 0.219 419 A C 2.438 180.069 177.584 0.078 0.000 1.182 419 A CA 1.707 53.812 52.037 0.114 0.000 0.633 419 A CB -1.079 17.967 19.000 0.076 0.000 0.819 419 A HN 0.008 nan 8.150 nan 0.000 0.448 420 R N -0.456 120.064 120.500 0.034 0.000 2.075 420 R HA 0.094 4.433 4.340 -0.002 0.000 0.226 420 R C 2.067 178.323 176.300 -0.073 0.000 1.114 420 R CA 1.351 57.448 56.100 -0.005 0.000 0.972 420 R CB -0.703 29.591 30.300 -0.009 0.000 0.869 420 R HN 0.515 nan 8.270 nan 0.000 0.437 421 L N 0.013 121.120 121.223 -0.192 0.000 2.056 421 L HA -0.098 4.241 4.340 -0.002 0.000 0.207 421 L C 1.632 178.147 176.870 -0.593 0.000 1.078 421 L CA 1.556 56.109 54.840 -0.478 0.000 0.749 421 L CB -0.096 41.468 42.059 -0.825 0.000 0.901 421 L HN 0.129 nan 8.230 nan 0.000 0.433 422 F N -1.650 118.321 119.950 0.035 0.000 2.717 422 F HA 0.276 4.802 4.527 -0.001 0.000 0.297 422 F C 1.589 177.408 175.800 0.032 0.000 1.113 422 F CA -0.067 57.948 58.000 0.024 0.000 1.319 422 F CB -0.573 38.434 39.000 0.013 0.000 1.097 422 F HN -0.077 nan 8.300 nan 0.000 0.595 423 G N 0.000 108.908 108.800 0.180 0.000 5.446 423 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 423 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 423 G CA 0.000 45.194 45.100 0.157 0.000 0.502 423 G HN 0.000 nan 8.290 nan 0.000 0.925