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 2fx3_1_A DATA FIRST_RESID 7 DATA SEQUENCE RTKPHVNVGT IGHVDHGKTT LTAAITTVLA KTYGGAARAF DQIDNAPEEK DATA SEQUENCE ARGITINTSH VEYDTPTRHY AHVDCPGHAD YVKNMITGAA QMDGAILVVA DATA SEQUENCE ATDGPMPQTR EHILLGRQVG VPYIIVFLNK CDMVDDEELL ELVEMEVREL DATA SEQUENCE LSQYDFPGDD TPIVRGSALK ALEGDAEWEA KILELAGFLD SYIPEPERAI DATA SEQUENCE DKPFLLPIED VFSISGRGTV VTGRVERGII KVGEEVEIVG IKETQKSTCT DATA SEQUENCE GVEMFRKLLD EGRAGENVGV LLRGIKREEI ERGQVLAKPG TIKPHTKFES DATA SEQUENCE EVYILSKDEG GRHTPFFKGY RPQFYFRTTD VTGTIELPEG VEMVMPGDNI DATA SEQUENCE KMVVTLIHPI AMDDGLRFAI REGGRTVGAG VVAKVLG 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.286 176.300 -0.023 0.000 0.893 7 R CA 0.000 56.078 56.100 -0.036 0.000 0.921 7 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 8 T N 1.598 116.144 114.554 -0.015 0.000 6.100 8 T HA -0.169 4.186 4.350 0.008 0.000 0.276 8 T C -0.524 174.171 174.700 -0.007 0.000 2.187 8 T CA 1.028 63.123 62.100 -0.008 0.000 3.734 8 T CB -1.006 67.856 68.868 -0.010 0.000 0.721 8 T HN 0.629 nan 8.240 nan 0.000 0.607 9 K N 3.468 123.860 120.400 -0.014 0.000 2.366 9 K HA 0.296 4.620 4.320 0.008 0.000 0.279 9 K C -2.553 174.047 176.600 0.001 0.000 1.098 9 K CA -1.225 55.053 56.287 -0.015 0.000 1.087 9 K CB 0.630 33.117 32.500 -0.022 0.000 0.901 9 K HN 0.266 nan 8.250 nan 0.000 0.463 10 P HA -0.168 nan 4.420 nan 0.000 0.263 10 P C -1.172 176.125 177.300 -0.005 0.000 1.162 10 P CA 0.577 63.672 63.100 -0.008 0.000 0.758 10 P CB 0.341 32.016 31.700 -0.042 0.000 0.773 11 H N 2.958 122.000 119.070 -0.047 0.000 2.489 11 H HA 0.495 5.056 4.556 0.009 0.000 0.343 11 H C -1.380 173.920 175.328 -0.046 0.000 1.086 11 H CA -0.677 55.355 56.048 -0.027 0.000 1.198 11 H CB 1.088 30.880 29.762 0.050 0.000 1.490 11 H HN 0.034 nan 8.280 nan 0.000 0.504 12 V N 5.291 124.963 119.914 -0.404 0.000 2.735 12 V HA 0.268 4.393 4.120 0.008 0.000 0.310 12 V C -0.120 175.987 176.094 0.021 0.000 1.061 12 V CA -1.108 61.177 62.300 -0.025 0.000 0.913 12 V CB 1.983 33.880 31.823 0.123 0.000 1.005 12 V HN 0.749 nan 8.190 nan 0.000 0.428 13 N N 2.924 121.748 118.700 0.206 0.000 2.424 13 N HA 0.627 5.372 4.740 0.008 0.000 0.271 13 N C -0.309 175.282 175.510 0.135 0.000 0.985 13 N CA -0.097 53.068 53.050 0.193 0.000 0.921 13 N CB 2.444 41.060 38.487 0.214 0.000 1.149 13 N HN 0.661 nan 8.380 nan 0.000 0.492 14 V N -0.731 119.225 119.914 0.069 0.000 3.165 14 V HA 1.052 5.177 4.120 0.008 0.000 0.307 14 V C 0.252 176.194 176.094 -0.254 0.000 1.281 14 V CA -0.854 61.433 62.300 -0.022 0.000 1.056 14 V CB 1.490 33.332 31.823 0.032 0.000 1.178 14 V HN 0.666 nan 8.190 nan 0.000 0.475 15 G N -0.270 108.272 108.800 -0.431 0.000 2.404 15 G HA2 0.548 4.513 3.960 0.008 0.000 0.298 15 G HA3 0.548 4.513 3.960 0.008 0.000 0.298 15 G C -0.751 174.004 174.900 -0.241 0.000 1.577 15 G CA -0.008 44.728 45.100 -0.607 0.000 0.847 15 G HN 1.591 nan 8.290 nan 0.000 0.598 16 T N -0.211 114.345 114.554 0.003 0.000 2.738 16 T HA 0.645 5.000 4.350 0.008 0.000 0.298 16 T C 0.751 175.494 174.700 0.071 0.000 0.962 16 T CA -0.455 61.734 62.100 0.148 0.000 0.972 16 T CB 0.521 69.550 68.868 0.269 0.000 0.928 16 T HN 1.070 nan 8.240 nan 0.000 0.474 17 I N 0.140 120.659 120.570 -0.085 0.000 3.474 17 I HA 0.980 5.154 4.170 0.008 0.000 0.294 17 I C 0.474 176.498 176.117 -0.155 0.000 1.185 17 I CA -1.131 59.941 61.300 -0.380 0.000 1.003 17 I CB 1.341 39.181 38.000 -0.266 0.000 1.327 17 I HN 1.019 nan 8.210 nan 0.000 0.541 18 G N 0.302 109.120 108.800 0.030 0.000 2.381 18 G HA2 -0.017 3.947 3.960 0.008 0.000 0.672 18 G HA3 -0.017 3.947 3.960 0.008 0.000 0.672 18 G C -1.271 173.556 174.900 -0.122 0.000 1.324 18 G CA -0.763 44.333 45.100 -0.007 0.000 0.975 18 G HN 1.144 nan 8.290 nan 0.000 0.593 19 H N -1.083 117.746 119.070 -0.401 0.000 2.852 19 H HA 0.396 4.957 4.556 0.008 0.000 0.362 19 H C 1.225 176.375 175.328 -0.296 0.000 1.122 19 H CA 1.047 56.761 56.048 -0.557 0.000 1.419 19 H CB 1.196 30.259 29.762 -1.165 0.000 1.401 19 H HN 0.920 nan 8.280 nan 0.000 0.609 20 V N 3.292 122.927 119.914 -0.466 0.000 2.872 20 V HA -0.050 4.075 4.120 0.008 0.000 0.307 20 V C 0.297 176.400 176.094 0.016 0.000 1.072 20 V CA 0.713 62.919 62.300 -0.157 0.000 1.148 20 V CB 0.220 31.931 31.823 -0.187 0.000 0.954 20 V HN 1.153 nan 8.190 nan 0.000 0.490 21 D N 1.875 122.338 120.400 0.106 0.000 3.006 21 D HA -0.237 4.408 4.640 0.008 0.000 0.208 21 D C 0.997 177.444 176.300 0.245 0.000 1.116 21 D CA 1.914 56.009 54.000 0.159 0.000 0.998 21 D CB -1.348 39.531 40.800 0.133 0.000 1.124 21 D HN 0.936 nan 8.370 nan 0.000 0.413 22 H N -0.998 118.125 119.070 0.090 0.000 2.559 22 H HA 0.214 4.775 4.556 0.008 0.000 0.273 22 H C 1.868 177.243 175.328 0.077 0.000 1.000 22 H CA 0.703 56.801 56.048 0.083 0.000 1.195 22 H CB 0.319 30.137 29.762 0.094 0.000 1.368 22 H HN 0.362 nan 8.280 nan 0.000 0.592 23 G N 0.836 109.757 108.800 0.201 0.000 2.143 23 G HA2 -0.224 3.741 3.960 0.008 0.000 0.175 23 G HA3 -0.224 3.741 3.960 0.008 0.000 0.175 23 G C 0.971 175.956 174.900 0.141 0.000 1.004 23 G CA 0.192 45.381 45.100 0.147 0.000 0.671 23 G HN 0.286 nan 8.290 nan 0.000 0.512 24 K N -0.166 120.330 120.400 0.160 0.000 2.001 24 K HA -0.114 4.211 4.320 0.008 0.000 0.214 24 K C 2.630 179.310 176.600 0.133 0.000 1.050 24 K CA 2.140 58.516 56.287 0.148 0.000 0.934 24 K CB -0.365 32.243 32.500 0.179 0.000 0.718 24 K HN 0.360 nan 8.250 nan 0.000 0.443 25 T N 0.602 115.239 114.554 0.138 0.000 2.708 25 T HA -0.137 4.217 4.350 0.008 0.000 0.266 25 T C 1.975 176.756 174.700 0.135 0.000 1.037 25 T CA 1.866 63.995 62.100 0.049 0.000 1.146 25 T CB -0.503 68.300 68.868 -0.109 0.000 0.865 25 T HN 0.268 nan 8.240 nan 0.000 0.435 26 T N 2.236 116.988 114.554 0.331 0.000 2.778 26 T HA -0.076 4.279 4.350 0.008 0.000 0.269 26 T C 1.843 176.574 174.700 0.051 0.000 1.050 26 T CA 0.917 63.182 62.100 0.276 0.000 1.137 26 T CB -0.406 68.535 68.868 0.122 0.000 0.860 26 T HN 0.137 nan 8.240 nan 0.000 0.468 27 L N 1.013 122.223 121.223 -0.021 0.000 2.023 27 L HA -0.008 4.337 4.340 0.008 0.000 0.205 27 L C 2.473 179.244 176.870 -0.164 0.000 1.073 27 L CA 1.913 56.651 54.840 -0.170 0.000 0.745 27 L CB -1.459 40.486 42.059 -0.189 0.000 0.900 27 L HN 0.127 nan 8.230 nan 0.000 0.435 28 T N 0.693 115.177 114.554 -0.118 0.000 2.592 28 T HA -0.345 4.010 4.350 0.008 0.000 0.267 28 T C 1.855 176.447 174.700 -0.180 0.000 1.060 28 T CA 2.179 64.137 62.100 -0.236 0.000 1.167 28 T CB -1.007 67.744 68.868 -0.195 0.000 0.863 28 T HN 0.599 nan 8.240 nan 0.000 0.431 29 A N 1.965 124.738 122.820 -0.078 0.000 1.848 29 A HA -0.052 4.272 4.320 0.008 0.000 0.217 29 A C 2.740 180.283 177.584 -0.068 0.000 1.220 29 A CA 2.930 54.949 52.037 -0.029 0.000 0.645 29 A CB -1.617 17.430 19.000 0.078 0.000 0.842 29 A HN 0.664 nan 8.150 nan 0.000 0.451 30 A N -0.523 122.251 122.820 -0.077 0.000 2.001 30 A HA -0.264 4.060 4.320 0.008 0.000 0.224 30 A C 2.106 179.599 177.584 -0.153 0.000 1.203 30 A CA 2.134 54.106 52.037 -0.109 0.000 0.667 30 A CB -0.904 18.008 19.000 -0.147 0.000 0.823 30 A HN 0.604 nan 8.150 nan 0.000 0.473 31 I N -0.356 120.077 120.570 -0.228 0.000 2.163 31 I HA -0.243 3.932 4.170 0.008 0.000 0.240 31 I C 2.947 178.891 176.117 -0.288 0.000 1.081 31 I CA 1.945 63.037 61.300 -0.347 0.000 1.353 31 I CB -0.883 36.770 38.000 -0.578 0.000 1.054 31 I HN 0.622 nan 8.210 nan 0.000 0.407 32 T N -2.002 112.464 114.554 -0.147 0.000 2.708 32 T HA -0.153 4.201 4.350 0.008 0.000 0.266 32 T C 1.855 176.559 174.700 0.008 0.000 1.037 32 T CA 1.869 63.982 62.100 0.022 0.000 1.146 32 T CB -0.922 68.002 68.868 0.092 0.000 0.865 32 T HN 0.206 nan 8.240 nan 0.000 0.435 33 T N 2.195 116.738 114.554 -0.018 0.000 2.529 33 T HA -0.121 4.233 4.350 0.008 0.000 0.261 33 T C 2.125 176.808 174.700 -0.029 0.000 1.110 33 T CA 1.904 63.996 62.100 -0.013 0.000 1.192 33 T CB -0.976 67.881 68.868 -0.019 0.000 0.864 33 T HN 0.241 nan 8.240 nan 0.000 0.407 34 V N 1.695 121.577 119.914 -0.052 0.000 2.311 34 V HA -0.237 3.887 4.120 0.008 0.000 0.256 34 V C 2.516 178.565 176.094 -0.076 0.000 1.077 34 V CA 1.841 64.103 62.300 -0.064 0.000 1.067 34 V CB -0.834 30.946 31.823 -0.072 0.000 0.659 34 V HN 0.422 nan 8.190 nan 0.000 0.451 35 L N -0.683 120.510 121.223 -0.050 0.000 2.072 35 L HA -0.078 4.267 4.340 0.008 0.000 0.205 35 L C 2.739 179.638 176.870 0.047 0.000 1.079 35 L CA 1.290 56.142 54.840 0.020 0.000 0.752 35 L CB -0.842 41.261 42.059 0.074 0.000 0.906 35 L HN 0.371 nan 8.230 nan 0.000 0.436 36 A N 0.417 123.265 122.820 0.046 0.000 1.851 36 A HA -0.271 4.054 4.320 0.008 0.000 0.216 36 A C 2.336 179.929 177.584 0.014 0.000 1.195 36 A CA 1.981 54.051 52.037 0.055 0.000 0.622 36 A CB -0.549 18.480 19.000 0.048 0.000 0.831 36 A HN 0.252 nan 8.150 nan 0.000 0.444 37 K N -1.319 119.069 120.400 -0.020 0.000 2.113 37 K HA -0.156 4.169 4.320 0.008 0.000 0.208 37 K C 2.097 178.640 176.600 -0.095 0.000 1.047 37 K CA 2.000 58.260 56.287 -0.044 0.000 0.928 37 K CB -0.247 32.224 32.500 -0.049 0.000 0.716 37 K HN 0.607 nan 8.250 nan 0.000 0.446 38 T N -0.745 113.698 114.554 -0.185 0.000 2.818 38 T HA -0.046 4.308 4.350 0.008 0.000 0.246 38 T C 0.860 175.346 174.700 -0.356 0.000 1.036 38 T CA 0.994 62.859 62.100 -0.392 0.000 1.160 38 T CB -0.141 68.290 68.868 -0.728 0.000 0.869 38 T HN 0.143 nan 8.240 nan 0.000 0.419 39 Y N 1.452 121.773 120.300 0.034 0.000 2.625 39 Y HA 0.525 5.080 4.550 0.008 0.000 0.285 39 Y C 1.253 177.181 175.900 0.047 0.000 1.168 39 Y CA -0.830 57.295 58.100 0.042 0.000 1.250 39 Y CB -0.363 38.129 38.460 0.053 0.000 1.130 39 Y HN 0.371 nan 8.280 nan 0.000 0.526 40 G N -0.144 108.733 108.800 0.128 0.000 2.778 40 G HA2 0.313 4.278 3.960 0.008 0.000 0.686 40 G HA3 0.313 4.278 3.960 0.008 0.000 0.686 40 G C 0.064 175.036 174.900 0.121 0.000 1.309 40 G CA -0.264 44.898 45.100 0.104 0.000 0.904 40 G HN 1.034 nan 8.290 nan 0.000 0.593 41 G N -0.292 108.565 108.800 0.095 0.000 2.398 41 G HA2 0.761 4.726 3.960 0.008 0.000 0.251 41 G HA3 0.761 4.726 3.960 0.008 0.000 0.251 41 G C -0.469 174.480 174.900 0.082 0.000 1.277 41 G CA 0.862 46.024 45.100 0.104 0.000 0.927 41 G HN 2.624 nan 8.290 nan 0.000 0.477 42 A N -0.568 122.306 122.820 0.089 0.000 2.311 42 A HA 0.922 5.246 4.320 0.008 0.000 0.306 42 A C 0.211 177.836 177.584 0.069 0.000 1.189 42 A CA 0.582 52.661 52.037 0.071 0.000 0.791 42 A CB 0.942 19.983 19.000 0.069 0.000 1.172 42 A HN 2.318 nan 8.150 nan 0.000 0.481 43 A N 3.532 126.382 122.820 0.050 0.000 2.320 43 A HA 0.652 4.977 4.320 0.008 0.000 0.287 43 A C 0.184 177.791 177.584 0.037 0.000 1.181 43 A CA -0.494 51.567 52.037 0.041 0.000 0.831 43 A CB 0.231 19.247 19.000 0.027 0.000 1.102 43 A HN 0.704 nan 8.150 nan 0.000 0.513 44 R N 1.357 121.878 120.500 0.035 0.000 2.474 44 R HA 0.598 4.943 4.340 0.008 0.000 0.295 44 R C 0.054 176.372 176.300 0.030 0.000 0.980 44 R CA -0.379 55.738 56.100 0.029 0.000 0.934 44 R CB 1.533 31.846 30.300 0.022 0.000 1.101 44 R HN 0.785 nan 8.270 nan 0.000 0.469 45 A N 2.791 125.631 122.820 0.034 0.000 2.363 45 A HA 0.187 4.512 4.320 0.008 0.000 0.270 45 A C 1.018 178.650 177.584 0.080 0.000 1.121 45 A CA -0.484 51.591 52.037 0.063 0.000 0.800 45 A CB 0.040 19.074 19.000 0.057 0.000 1.052 45 A HN 0.779 nan 8.150 nan 0.000 0.493 46 F N 2.678 122.618 119.950 -0.016 0.000 2.039 46 F HA -0.407 4.125 4.527 0.008 0.000 0.296 46 F C 2.015 177.809 175.800 -0.010 0.000 1.119 46 F CA 3.336 61.326 58.000 -0.017 0.000 1.211 46 F CB -0.394 38.595 39.000 -0.019 0.000 0.956 46 F HN 0.828 nan 8.300 nan 0.000 0.496 47 D N -0.345 120.138 120.400 0.137 0.000 2.127 47 D HA -0.316 4.329 4.640 0.008 0.000 0.190 47 D C 1.891 178.147 176.300 -0.073 0.000 1.000 47 D CA 2.068 56.082 54.000 0.023 0.000 0.839 47 D CB -1.224 39.631 40.800 0.091 0.000 0.955 47 D HN 0.564 nan 8.370 nan 0.000 0.446 48 Q N -0.378 119.402 119.800 -0.034 0.000 2.389 48 Q HA -0.145 4.200 4.340 0.008 0.000 0.213 48 Q C 2.161 178.111 176.000 -0.083 0.000 0.989 48 Q CA 1.027 56.806 55.803 -0.040 0.000 0.891 48 Q CB -0.191 28.540 28.738 -0.012 0.000 0.923 48 Q HN 0.563 nan 8.270 nan 0.000 0.455 49 I N -0.951 119.523 120.570 -0.159 0.000 2.729 49 I HA -0.104 4.071 4.170 0.008 0.000 0.256 49 I C 1.708 177.651 176.117 -0.290 0.000 1.115 49 I CA 0.512 61.682 61.300 -0.216 0.000 1.446 49 I CB 0.004 37.847 38.000 -0.263 0.000 1.176 49 I HN 0.033 nan 8.210 nan 0.000 0.446 50 D N 1.307 121.440 120.400 -0.445 0.000 2.178 50 D HA -0.128 4.516 4.640 0.008 0.000 0.201 50 D C 0.739 176.937 176.300 -0.170 0.000 0.980 50 D CA 0.945 54.719 54.000 -0.375 0.000 0.842 50 D CB 0.032 40.579 40.800 -0.422 0.000 0.948 50 D HN 0.085 nan 8.370 nan 0.000 0.472 51 N N 0.820 119.447 118.700 -0.122 0.000 2.807 51 N HA 0.266 5.011 4.740 0.008 0.000 0.259 51 N C -0.948 174.519 175.510 -0.073 0.000 1.149 51 N CA -0.029 52.979 53.050 -0.070 0.000 1.042 51 N CB 0.876 39.340 38.487 -0.038 0.000 1.367 51 N HN 0.091 nan 8.380 nan 0.000 0.516 52 A N 2.878 125.646 122.820 -0.086 0.000 2.409 52 A HA 0.438 4.763 4.320 0.008 0.000 0.267 52 A C -1.977 175.571 177.584 -0.061 0.000 1.127 52 A CA -0.982 51.003 52.037 -0.087 0.000 0.795 52 A CB 0.234 19.160 19.000 -0.123 0.000 1.061 52 A HN 0.265 nan 8.150 nan 0.000 0.502 53 P HA 0.320 nan 4.420 nan 0.000 0.273 53 P C -0.017 177.265 177.300 -0.029 0.000 1.250 53 P CA -0.215 62.871 63.100 -0.022 0.000 0.793 53 P CB 0.612 32.312 31.700 0.000 0.000 1.011 54 E N -0.036 120.151 120.200 -0.020 0.000 4.034 54 E HA 0.536 4.890 4.350 0.008 0.000 0.297 54 E C -0.302 176.294 176.600 -0.008 0.000 1.372 54 E CA -0.259 56.126 56.400 -0.024 0.000 1.555 54 E CB 0.305 29.993 29.700 -0.021 0.000 1.488 54 E HN 0.397 nan 8.360 nan 0.000 0.782 55 E N -0.875 119.320 120.200 -0.009 0.000 2.393 55 E HA 0.199 4.554 4.350 0.008 0.000 0.282 55 E C -1.649 174.947 176.600 -0.005 0.000 1.096 55 E CA -0.492 55.910 56.400 0.003 0.000 0.866 55 E CB 1.104 30.817 29.700 0.021 0.000 1.232 55 E HN 0.136 nan 8.360 nan 0.000 0.431 56 K N 1.594 121.992 120.400 -0.004 0.000 2.535 56 K HA 0.710 5.035 4.320 0.008 0.000 0.253 56 K C -1.733 174.862 176.600 -0.008 0.000 0.953 56 K CA -0.411 55.872 56.287 -0.007 0.000 0.863 56 K CB 1.686 34.181 32.500 -0.008 0.000 1.111 56 K HN 0.450 nan 8.250 nan 0.000 0.431 57 A N 3.122 125.936 122.820 -0.009 0.000 2.371 57 A HA 0.459 4.784 4.320 0.008 0.000 0.311 57 A C 0.239 177.815 177.584 -0.013 0.000 1.068 57 A CA -0.563 51.467 52.037 -0.011 0.000 0.744 57 A CB 0.842 19.836 19.000 -0.010 0.000 1.239 57 A HN 0.960 nan 8.150 nan 0.000 0.435 58 R N 1.101 121.590 120.500 -0.018 0.000 4.024 58 R HA -0.296 4.049 4.340 0.008 0.000 0.391 58 R C 1.070 177.352 176.300 -0.032 0.000 1.157 58 R CA 1.686 57.769 56.100 -0.028 0.000 1.215 58 R CB -1.802 28.483 30.300 -0.025 0.000 1.738 58 R HN 2.412 nan 8.270 nan 0.000 0.566 59 G N -0.418 108.370 108.800 -0.020 0.000 2.175 59 G HA2 -0.167 3.798 3.960 0.008 0.000 0.182 59 G HA3 -0.167 3.798 3.960 0.008 0.000 0.182 59 G C 0.175 175.077 174.900 0.002 0.000 1.003 59 G CA 0.011 45.100 45.100 -0.018 0.000 0.666 59 G HN 0.259 nan 8.290 nan 0.000 0.506 60 I N 0.233 120.812 120.570 0.015 0.000 3.217 60 I HA 0.655 4.829 4.170 0.008 0.000 0.308 60 I C 0.062 176.189 176.117 0.018 0.000 1.091 60 I CA -1.038 60.286 61.300 0.040 0.000 1.013 60 I CB 2.119 40.168 38.000 0.081 0.000 1.250 60 I HN -0.031 nan 8.210 nan 0.000 0.496 61 T N 3.593 118.160 114.554 0.022 0.000 2.892 61 T HA 0.596 4.951 4.350 0.008 0.000 0.311 61 T C -0.359 174.323 174.700 -0.029 0.000 1.033 61 T CA -0.259 61.839 62.100 -0.003 0.000 0.991 61 T CB 0.488 69.357 68.868 0.003 0.000 0.981 61 T HN 0.220 nan 8.240 nan 0.000 0.457 62 I N 2.469 123.008 120.570 -0.052 0.000 2.863 62 I HA 0.481 4.656 4.170 0.008 0.000 0.311 62 I C -0.049 176.013 176.117 -0.091 0.000 1.026 62 I CA -1.227 60.017 61.300 -0.094 0.000 1.077 62 I CB 1.639 39.567 38.000 -0.120 0.000 1.262 62 I HN 0.379 nan 8.210 nan 0.000 0.461 63 N N 3.030 121.654 118.700 -0.127 0.000 2.511 63 N HA 0.346 5.091 4.740 0.008 0.000 0.249 63 N C -1.101 174.303 175.510 -0.177 0.000 0.971 63 N CA -0.199 52.777 53.050 -0.123 0.000 0.938 63 N CB 1.773 40.191 38.487 -0.115 0.000 1.131 63 N HN 0.664 nan 8.380 nan 0.000 0.505 64 T N -1.627 112.835 114.554 -0.154 0.000 2.886 64 T HA 0.506 4.861 4.350 0.008 0.000 0.292 64 T C -0.252 174.321 174.700 -0.211 0.000 1.012 64 T CA -0.713 61.248 62.100 -0.232 0.000 0.982 64 T CB 1.625 70.343 68.868 -0.249 0.000 1.018 64 T HN 0.021 nan 8.240 nan 0.000 0.451 65 S N 2.007 117.550 115.700 -0.262 0.000 2.449 65 S HA 0.456 4.930 4.470 0.008 0.000 0.310 65 S C -0.752 173.700 174.600 -0.247 0.000 1.096 65 S CA -0.776 57.322 58.200 -0.169 0.000 1.095 65 S CB 0.328 63.456 63.200 -0.120 0.000 1.007 65 S HN 0.675 nan 8.310 nan 0.000 0.474 66 H N 2.003 121.077 119.070 0.007 0.000 2.476 66 H HA 0.554 5.115 4.556 0.008 0.000 0.328 66 H C -0.122 175.226 175.328 0.033 0.000 1.073 66 H CA -0.395 55.672 56.048 0.032 0.000 1.229 66 H CB 1.495 31.270 29.762 0.023 0.000 1.432 66 H HN 0.485 nan 8.280 nan 0.000 0.477 67 V N 0.974 120.972 119.914 0.140 0.000 3.040 67 V HA 0.624 4.749 4.120 0.008 0.000 0.312 67 V C -0.488 175.591 176.094 -0.025 0.000 1.115 67 V CA -0.888 61.454 62.300 0.069 0.000 0.998 67 V CB 2.917 34.766 31.823 0.043 0.000 1.042 67 V HN 0.729 nan 8.190 nan 0.000 0.433 68 E N 2.262 122.432 120.200 -0.051 0.000 2.288 68 E HA 0.793 5.148 4.350 0.008 0.000 0.268 68 E C -1.924 174.614 176.600 -0.102 0.000 0.885 68 E CA -0.591 55.691 56.400 -0.198 0.000 0.767 68 E CB 2.582 32.294 29.700 0.022 0.000 1.220 68 E HN 0.914 nan 8.360 nan 0.000 0.427 69 Y N -1.478 118.816 120.300 -0.009 0.000 2.641 69 Y HA 0.583 5.138 4.550 0.009 0.000 0.333 69 Y C -1.702 174.234 175.900 0.059 0.000 1.174 69 Y CA -1.502 56.628 58.100 0.050 0.000 1.057 69 Y CB 1.001 39.490 38.460 0.049 0.000 1.322 69 Y HN 0.294 nan 8.280 nan 0.000 0.457 70 D N 0.684 121.305 120.400 0.368 0.000 2.619 70 D HA 0.635 5.280 4.640 0.008 0.000 0.241 70 D C -0.352 176.118 176.300 0.282 0.000 1.087 70 D CA -0.446 53.722 54.000 0.280 0.000 0.851 70 D CB 2.306 43.227 40.800 0.200 0.000 1.474 70 D HN 0.841 nan 8.370 nan 0.000 0.478 71 T N -1.347 113.342 114.554 0.226 0.000 2.893 71 T HA 0.493 4.848 4.350 0.008 0.000 0.281 71 T C -1.903 172.723 174.700 -0.122 0.000 1.027 71 T CA -1.308 60.837 62.100 0.076 0.000 0.953 71 T CB 0.956 69.954 68.868 0.217 0.000 1.434 71 T HN 0.012 nan 8.240 nan 0.000 0.597 72 P HA -0.023 nan 4.420 nan 0.000 0.208 72 P C 2.033 179.276 177.300 -0.096 0.000 1.203 72 P CA 1.996 64.963 63.100 -0.222 0.000 0.920 72 P CB -0.601 30.959 31.700 -0.233 0.000 0.769 73 T N -2.333 112.180 114.554 -0.069 0.000 2.759 73 T HA -0.074 4.281 4.350 0.008 0.000 0.269 73 T C 1.006 175.672 174.700 -0.056 0.000 1.042 73 T CA 0.976 63.050 62.100 -0.044 0.000 1.140 73 T CB -0.496 68.357 68.868 -0.025 0.000 0.864 73 T HN 0.036 nan 8.240 nan 0.000 0.455 74 R N -0.072 120.382 120.500 -0.078 0.000 2.923 74 R HA 0.636 4.981 4.340 0.008 0.000 0.252 74 R C -1.232 174.915 176.300 -0.255 0.000 1.130 74 R CA -0.897 55.073 56.100 -0.218 0.000 1.043 74 R CB 0.964 31.019 30.300 -0.408 0.000 1.205 74 R HN 0.440 nan 8.270 nan 0.000 0.495 75 H N 0.400 119.155 119.070 -0.525 0.000 2.744 75 H HA 0.345 4.906 4.556 0.008 0.000 0.339 75 H C -1.642 173.228 175.328 -0.764 0.000 1.004 75 H CA -0.526 55.266 56.048 -0.426 0.000 1.257 75 H CB 0.606 30.232 29.762 -0.226 0.000 1.552 75 H HN 0.402 nan 8.280 nan 0.000 0.522 76 Y N 2.908 122.694 120.300 -0.857 0.000 2.360 76 Y HA 0.600 5.155 4.550 0.008 0.000 0.337 76 Y C 0.086 175.415 175.900 -0.952 0.000 1.039 76 Y CA -0.617 57.002 58.100 -0.802 0.000 1.109 76 Y CB 1.903 40.103 38.460 -0.433 0.000 1.201 76 Y HN 0.814 nan 8.280 nan 0.000 0.458 77 A N 2.949 125.518 122.820 -0.418 0.000 2.260 77 A HA 0.512 4.837 4.320 0.008 0.000 0.314 77 A C -1.435 176.151 177.584 0.003 0.000 1.257 77 A CA -0.432 51.543 52.037 -0.104 0.000 0.871 77 A CB -0.047 19.089 19.000 0.228 0.000 1.166 77 A HN 0.936 nan 8.150 nan 0.000 0.522 78 H N 1.225 120.234 119.070 -0.101 0.000 2.600 78 H HA 0.626 5.186 4.556 0.008 0.000 0.357 78 H C -0.869 174.463 175.328 0.007 0.000 1.106 78 H CA -0.679 55.362 56.048 -0.011 0.000 1.193 78 H CB 1.774 31.549 29.762 0.021 0.000 1.594 78 H HN 0.690 nan 8.280 nan 0.000 0.526 79 V N 2.202 122.098 119.914 -0.030 0.000 2.588 79 V HA 0.507 4.632 4.120 0.008 0.000 0.304 79 V C -0.962 175.137 176.094 0.007 0.000 1.042 79 V CA -0.805 61.451 62.300 -0.074 0.000 0.877 79 V CB 1.663 33.350 31.823 -0.226 0.000 0.996 79 V HN 0.902 nan 8.190 nan 0.000 0.425 80 D N 3.358 123.771 120.400 0.022 0.000 2.757 80 D HA 0.655 5.300 4.640 0.008 0.000 0.249 80 D C -0.493 175.705 176.300 -0.171 0.000 1.168 80 D CA -0.064 53.980 54.000 0.072 0.000 0.870 80 D CB 1.891 42.781 40.800 0.151 0.000 1.411 80 D HN 0.929 nan 8.370 nan 0.000 0.525 81 C N 4.151 123.185 119.300 -0.442 0.000 2.325 81 C HA 0.547 5.012 4.460 0.008 0.000 0.370 81 C C -1.231 173.589 174.990 -0.284 0.000 1.217 81 C CA -1.097 57.501 59.018 -0.700 0.000 2.254 81 C CB 1.287 28.061 27.740 -1.611 0.000 2.282 81 C HN 0.657 nan 8.230 nan 0.000 0.564 82 P HA 0.178 nan 4.420 nan 0.000 0.211 82 P C 0.276 177.589 177.300 0.022 0.000 1.183 82 P CA 0.867 63.925 63.100 -0.071 0.000 0.901 82 P CB 0.045 31.691 31.700 -0.089 0.000 0.762 83 G N -1.979 106.814 108.800 -0.012 0.000 2.400 83 G HA2 0.226 4.191 3.960 0.008 0.000 0.333 83 G HA3 0.226 4.191 3.960 0.008 0.000 0.333 83 G C 0.255 175.259 174.900 0.173 0.000 1.143 83 G CA -0.072 45.075 45.100 0.078 0.000 0.914 83 G HN 0.150 nan 8.290 nan 0.000 0.480 84 H N 2.204 121.374 119.070 0.166 0.000 2.330 84 H HA -0.302 4.258 4.556 0.008 0.000 0.290 84 H C 2.496 177.899 175.328 0.125 0.000 1.111 84 H CA 3.235 59.429 56.048 0.244 0.000 1.226 84 H CB -0.175 29.676 29.762 0.149 0.000 1.355 84 H HN 0.522 nan 8.280 nan 0.000 0.485 85 A N 0.824 123.571 122.820 -0.122 0.000 1.873 85 A HA -0.268 4.057 4.320 0.008 0.000 0.218 85 A C 2.303 179.723 177.584 -0.273 0.000 1.193 85 A CA 2.077 53.944 52.037 -0.282 0.000 0.629 85 A CB -0.831 18.063 19.000 -0.177 0.000 0.826 85 A HN 0.694 nan 8.150 nan 0.000 0.447 86 D N -1.210 119.057 120.400 -0.221 0.000 2.133 86 D HA -0.228 4.417 4.640 0.008 0.000 0.192 86 D C 1.775 177.882 176.300 -0.321 0.000 1.001 86 D CA 1.985 55.809 54.000 -0.292 0.000 0.844 86 D CB -0.471 40.113 40.800 -0.360 0.000 0.944 86 D HN 0.626 nan 8.370 nan 0.000 0.447 87 Y N 1.233 121.396 120.300 -0.228 0.000 2.145 87 Y HA -0.184 4.371 4.550 0.008 0.000 0.286 87 Y C 2.652 178.370 175.900 -0.303 0.000 1.145 87 Y CA 0.415 58.347 58.100 -0.279 0.000 1.148 87 Y CB -0.864 37.354 38.460 -0.403 0.000 0.981 87 Y HN -0.184 nan 8.280 nan 0.000 0.507 88 V N 0.592 120.379 119.914 -0.211 0.000 2.214 88 V HA -0.402 3.723 4.120 0.008 0.000 0.247 88 V C 2.210 178.155 176.094 -0.249 0.000 1.051 88 V CA 2.398 64.535 62.300 -0.272 0.000 1.003 88 V CB -0.814 30.752 31.823 -0.428 0.000 0.635 88 V HN 0.383 nan 8.190 nan 0.000 0.447 89 K N 0.253 120.443 120.400 -0.350 0.000 2.015 89 K HA -0.305 4.020 4.320 0.008 0.000 0.220 89 K C 2.158 178.645 176.600 -0.188 0.000 1.055 89 K CA 1.999 58.083 56.287 -0.339 0.000 0.951 89 K CB -0.690 31.586 32.500 -0.373 0.000 0.725 89 K HN 0.386 nan 8.250 nan 0.000 0.449 90 N N 1.102 119.700 118.700 -0.170 0.000 2.060 90 N HA -0.185 4.559 4.740 0.008 0.000 0.195 90 N C 1.713 177.180 175.510 -0.071 0.000 1.028 90 N CA 1.745 54.728 53.050 -0.113 0.000 0.861 90 N CB -0.119 38.286 38.487 -0.135 0.000 1.029 90 N HN 0.221 nan 8.380 nan 0.000 0.428 91 M N -0.121 119.437 119.600 -0.069 0.000 2.067 91 M HA -0.109 4.376 4.480 0.008 0.000 0.260 91 M C 2.205 178.487 176.300 -0.031 0.000 1.069 91 M CA 1.272 56.551 55.300 -0.035 0.000 1.117 91 M CB -0.301 32.278 32.600 -0.034 0.000 1.334 91 M HN 0.116 nan 8.290 nan 0.000 0.407 92 I N -0.022 120.516 120.570 -0.053 0.000 2.226 92 I HA -0.262 3.913 4.170 0.008 0.000 0.245 92 I C 2.689 178.779 176.117 -0.045 0.000 1.100 92 I CA 1.825 63.099 61.300 -0.043 0.000 1.374 92 I CB -0.789 37.178 38.000 -0.055 0.000 1.057 92 I HN 0.476 nan 8.210 nan 0.000 0.413 93 T N -1.871 112.652 114.554 -0.052 0.000 2.809 93 T HA 0.092 4.447 4.350 0.008 0.000 0.260 93 T C 1.721 176.410 174.700 -0.019 0.000 1.039 93 T CA 1.018 63.094 62.100 -0.039 0.000 1.141 93 T CB -0.157 68.687 68.868 -0.040 0.000 0.869 93 T HN 0.516 nan 8.240 nan 0.000 0.437 94 G N 0.754 109.545 108.800 -0.016 0.000 2.159 94 G HA2 -0.079 3.886 3.960 0.008 0.000 0.227 94 G HA3 -0.079 3.886 3.960 0.008 0.000 0.227 94 G C 1.178 176.083 174.900 0.008 0.000 0.986 94 G CA 0.515 45.617 45.100 0.003 0.000 0.651 94 G HN 1.127 nan 8.290 nan 0.000 0.523 95 A N -0.614 122.205 122.820 -0.002 0.000 2.023 95 A HA 0.320 4.644 4.320 0.008 0.000 0.223 95 A C 1.681 179.288 177.584 0.038 0.000 1.180 95 A CA 2.484 54.527 52.037 0.009 0.000 0.659 95 A CB -0.237 18.762 19.000 -0.002 0.000 0.817 95 A HN 2.345 nan 8.150 nan 0.000 0.466 96 A N -0.746 122.099 122.820 0.042 0.000 2.343 96 A HA 0.601 4.926 4.320 0.008 0.000 0.308 96 A C -0.352 177.264 177.584 0.053 0.000 1.092 96 A CA -0.638 51.445 52.037 0.077 0.000 0.751 96 A CB 0.762 19.813 19.000 0.085 0.000 1.203 96 A HN 0.457 nan 8.150 nan 0.000 0.452 97 Q N 0.886 120.726 119.800 0.066 0.000 2.312 97 Q HA 0.659 5.004 4.340 0.008 0.000 0.236 97 Q C -0.811 175.235 176.000 0.077 0.000 0.965 97 Q CA 0.156 55.998 55.803 0.066 0.000 0.894 97 Q CB 1.327 30.106 28.738 0.069 0.000 1.225 97 Q HN 0.741 nan 8.270 nan 0.000 0.478 98 M N 1.816 121.465 119.600 0.081 0.000 2.134 98 M HA 0.172 4.656 4.480 0.008 0.000 0.249 98 M C -0.856 175.520 176.300 0.126 0.000 0.955 98 M CA -0.299 55.056 55.300 0.091 0.000 1.037 98 M CB 1.628 34.266 32.600 0.063 0.000 2.110 98 M HN 0.577 nan 8.290 nan 0.000 0.449 99 D N 1.616 122.110 120.400 0.157 0.000 2.371 99 D HA 0.098 4.743 4.640 0.008 0.000 0.221 99 D C 0.822 177.290 176.300 0.280 0.000 0.986 99 D CA 0.690 54.815 54.000 0.209 0.000 0.899 99 D CB 0.729 41.648 40.800 0.199 0.000 0.902 99 D HN 0.775 nan 8.370 nan 0.000 0.530 100 G N -0.516 108.414 108.800 0.218 0.000 2.547 100 G HA2 0.532 4.497 3.960 0.008 0.000 0.291 100 G HA3 0.532 4.497 3.960 0.008 0.000 0.291 100 G C -1.958 173.019 174.900 0.130 0.000 1.471 100 G CA -0.253 44.987 45.100 0.233 0.000 0.798 100 G HN 0.152 nan 8.290 nan 0.000 0.504 101 A N 0.168 123.043 122.820 0.092 0.000 2.449 101 A HA 0.779 5.104 4.320 0.008 0.000 0.302 101 A C -0.599 176.996 177.584 0.018 0.000 1.048 101 A CA -0.623 51.429 52.037 0.025 0.000 0.708 101 A CB 1.215 20.210 19.000 -0.009 0.000 1.274 101 A HN 0.762 nan 8.150 nan 0.000 0.410 102 I N 3.101 123.681 120.570 0.018 0.000 2.268 102 I HA 0.117 4.292 4.170 0.008 0.000 0.290 102 I C -0.190 175.951 176.117 0.039 0.000 1.125 102 I CA -0.482 60.848 61.300 0.049 0.000 1.236 102 I CB 0.450 38.510 38.000 0.100 0.000 1.469 102 I HN 0.579 nan 8.210 nan 0.000 0.512 103 L N 7.622 128.850 121.223 0.008 0.000 2.490 103 L HA 0.153 4.498 4.340 0.008 0.000 0.274 103 L C -0.193 176.714 176.870 0.062 0.000 1.201 103 L CA 0.594 55.438 54.840 0.006 0.000 0.869 103 L CB 0.856 42.896 42.059 -0.032 0.000 1.123 103 L HN 0.206 nan 8.230 nan 0.000 0.484 104 V N 6.233 126.198 119.914 0.085 0.000 2.378 104 V HA 0.450 4.574 4.120 0.008 0.000 0.288 104 V C -0.377 175.837 176.094 0.199 0.000 1.016 104 V CA -0.653 61.738 62.300 0.150 0.000 0.840 104 V CB 1.506 33.420 31.823 0.151 0.000 0.994 104 V HN 0.538 nan 8.190 nan 0.000 0.431 105 V N 4.093 124.104 119.914 0.162 0.000 2.448 105 V HA 0.729 4.854 4.120 0.008 0.000 0.295 105 V C 0.525 176.585 176.094 -0.056 0.000 1.025 105 V CA -0.681 61.694 62.300 0.126 0.000 0.859 105 V CB 1.795 33.651 31.823 0.055 0.000 0.988 105 V HN 0.948 nan 8.190 nan 0.000 0.431 106 A N 3.502 126.090 122.820 -0.388 0.000 2.388 106 A HA 0.680 5.005 4.320 0.008 0.000 0.257 106 A C 1.234 178.656 177.584 -0.270 0.000 1.095 106 A CA 0.322 52.114 52.037 -0.410 0.000 0.791 106 A CB 0.867 19.432 19.000 -0.725 0.000 1.029 106 A HN 1.345 nan 8.150 nan 0.000 0.489 107 A N 1.343 124.065 122.820 -0.164 0.000 2.208 107 A HA 0.137 4.462 4.320 0.008 0.000 0.209 107 A C 1.869 179.392 177.584 -0.102 0.000 1.161 107 A CA 1.573 53.543 52.037 -0.112 0.000 0.782 107 A CB -0.615 18.338 19.000 -0.077 0.000 0.816 107 A HN 1.220 nan 8.150 nan 0.000 0.477 108 T N -4.019 110.462 114.554 -0.122 0.000 3.057 108 T HA 0.072 4.427 4.350 0.008 0.000 0.254 108 T C 0.790 175.441 174.700 -0.081 0.000 1.094 108 T CA 1.268 63.315 62.100 -0.088 0.000 1.088 108 T CB -0.032 68.789 68.868 -0.078 0.000 0.934 108 T HN 0.300 nan 8.240 nan 0.000 0.497 109 D N 0.467 120.797 120.400 -0.117 0.000 2.470 109 D HA 0.448 5.093 4.640 0.008 0.000 0.238 109 D C 1.262 177.525 176.300 -0.061 0.000 1.054 109 D CA 0.929 54.886 54.000 -0.071 0.000 0.896 109 D CB 0.507 41.290 40.800 -0.027 0.000 1.118 109 D HN 0.636 nan 8.370 nan 0.000 0.497 110 G N 0.769 109.519 108.800 -0.084 0.000 2.681 110 G HA2 -0.179 3.786 3.960 0.008 0.000 0.220 110 G HA3 -0.179 3.786 3.960 0.008 0.000 0.220 110 G C -2.510 172.377 174.900 -0.022 0.000 1.353 110 G CA -1.047 44.021 45.100 -0.054 0.000 0.872 110 G HN 0.025 nan 8.290 nan 0.000 0.557 111 P HA 0.493 nan 4.420 nan 0.000 0.270 111 P C 0.121 177.356 177.300 -0.109 0.000 1.223 111 P CA 0.130 63.208 63.100 -0.036 0.000 0.785 111 P CB 0.427 32.108 31.700 -0.032 0.000 0.923 112 M N 1.484 120.945 119.600 -0.232 0.000 2.667 112 M HA 0.341 4.826 4.480 0.008 0.000 0.286 112 M C -1.943 174.173 176.300 -0.307 0.000 1.270 112 M CA -2.666 52.377 55.300 -0.429 0.000 0.826 112 M CB 0.566 32.455 32.600 -1.186 0.000 1.743 112 M HN 0.041 nan 8.290 nan 0.000 0.460 113 P HA -0.180 nan 4.420 nan 0.000 0.209 113 P C 1.157 178.382 177.300 -0.126 0.000 1.167 113 P CA 1.904 64.948 63.100 -0.094 0.000 0.941 113 P CB 0.036 31.717 31.700 -0.031 0.000 0.787 114 Q N -1.163 118.573 119.800 -0.106 0.000 2.182 114 Q HA -0.227 4.118 4.340 0.008 0.000 0.213 114 Q C 2.076 177.788 176.000 -0.481 0.000 1.000 114 Q CA 2.559 58.137 55.803 -0.376 0.000 0.889 114 Q CB -1.091 27.351 28.738 -0.494 0.000 0.932 114 Q HN 0.334 nan 8.270 nan 0.000 0.415 115 T N 0.358 114.739 114.554 -0.290 0.000 2.592 115 T HA -0.297 4.058 4.350 0.008 0.000 0.267 115 T C 1.587 176.186 174.700 -0.167 0.000 1.060 115 T CA 1.729 63.686 62.100 -0.238 0.000 1.167 115 T CB -0.379 68.401 68.868 -0.146 0.000 0.863 115 T HN 0.351 nan 8.240 nan 0.000 0.431 116 R N 0.903 121.342 120.500 -0.101 0.000 2.132 116 R HA -0.194 4.151 4.340 0.008 0.000 0.233 116 R C 2.478 178.697 176.300 -0.134 0.000 1.125 116 R CA 2.038 58.122 56.100 -0.027 0.000 0.914 116 R CB -0.336 29.991 30.300 0.044 0.000 0.845 116 R HN 0.432 nan 8.270 nan 0.000 0.431 117 E N -0.124 120.013 120.200 -0.105 0.000 2.082 117 E HA -0.291 4.064 4.350 0.008 0.000 0.215 117 E C 1.983 178.632 176.600 0.082 0.000 1.048 117 E CA 2.265 58.659 56.400 -0.010 0.000 0.869 117 E CB -0.656 29.087 29.700 0.072 0.000 0.773 117 E HN 0.676 nan 8.360 nan 0.000 0.466 118 H N 0.061 119.103 119.070 -0.047 0.000 2.352 118 H HA -0.105 4.456 4.556 0.008 0.000 0.299 118 H C 2.450 177.721 175.328 -0.095 0.000 1.097 118 H CA 0.849 56.863 56.048 -0.057 0.000 1.311 118 H CB -0.092 29.602 29.762 -0.112 0.000 1.377 118 H HN 0.152 nan 8.280 nan 0.000 0.504 119 I N 0.800 121.364 120.570 -0.010 0.000 2.076 119 I HA -0.327 3.848 4.170 0.008 0.000 0.237 119 I C 2.683 178.715 176.117 -0.142 0.000 1.059 119 I CA 1.119 62.369 61.300 -0.083 0.000 1.317 119 I CB -0.393 37.549 38.000 -0.096 0.000 1.037 119 I HN 0.230 nan 8.210 nan 0.000 0.398 120 L N 0.766 121.720 121.223 -0.447 0.000 2.058 120 L HA -0.337 4.008 4.340 0.008 0.000 0.226 120 L C 2.568 179.369 176.870 -0.116 0.000 1.089 120 L CA 1.929 56.480 54.840 -0.481 0.000 0.799 120 L CB -0.322 41.492 42.059 -0.408 0.000 0.900 120 L HN 0.233 nan 8.230 nan 0.000 0.442 121 L N -0.742 120.462 121.223 -0.032 0.000 1.976 121 L HA -0.160 4.184 4.340 0.008 0.000 0.209 121 L C 2.740 179.647 176.870 0.061 0.000 1.071 121 L CA 1.465 56.321 54.840 0.026 0.000 0.746 121 L CB -1.637 40.443 42.059 0.034 0.000 0.890 121 L HN 0.486 nan 8.230 nan 0.000 0.432 122 G N 0.588 109.436 108.800 0.080 0.000 2.606 122 G HA2 -0.413 3.551 3.960 0.008 0.000 0.221 122 G HA3 -0.413 3.551 3.960 0.008 0.000 0.221 122 G C 1.618 176.663 174.900 0.242 0.000 1.152 122 G CA 1.685 46.872 45.100 0.145 0.000 0.765 122 G HN 0.377 nan 8.290 nan 0.000 0.595 123 R N -0.263 120.420 120.500 0.305 0.000 2.061 123 R HA -0.014 4.331 4.340 0.008 0.000 0.230 123 R C 2.549 178.877 176.300 0.047 0.000 1.140 123 R CA 1.869 58.050 56.100 0.135 0.000 0.940 123 R CB -0.881 29.466 30.300 0.078 0.000 0.839 123 R HN 0.268 nan 8.270 nan 0.000 0.429 124 Q N 0.334 120.169 119.800 0.058 0.000 2.197 124 Q HA -0.136 4.209 4.340 0.008 0.000 0.211 124 Q C 2.048 178.078 176.000 0.049 0.000 0.993 124 Q CA 2.303 58.135 55.803 0.049 0.000 0.883 124 Q CB -0.395 28.377 28.738 0.057 0.000 0.916 124 Q HN 0.555 nan 8.270 nan 0.000 0.418 125 V N -4.256 115.692 119.914 0.056 0.000 3.649 125 V HA 0.406 4.531 4.120 0.008 0.000 0.275 125 V C 1.084 177.206 176.094 0.046 0.000 1.281 125 V CA 0.937 63.267 62.300 0.050 0.000 1.143 125 V CB 0.065 31.915 31.823 0.045 0.000 0.892 125 V HN 0.356 nan 8.190 nan 0.000 0.441 126 G N 0.169 108.995 108.800 0.044 0.000 2.140 126 G HA2 -0.179 3.786 3.960 0.008 0.000 0.211 126 G HA3 -0.179 3.786 3.960 0.008 0.000 0.211 126 G C -0.083 174.855 174.900 0.062 0.000 1.013 126 G CA -0.099 45.018 45.100 0.028 0.000 0.705 126 G HN 0.828 nan 8.290 nan 0.000 0.508 127 V N 1.485 121.474 119.914 0.126 0.000 2.397 127 V HA 0.203 4.327 4.120 0.008 0.000 0.262 127 V C 0.036 176.258 176.094 0.213 0.000 1.047 127 V CA -0.352 62.050 62.300 0.170 0.000 1.003 127 V CB 1.070 33.011 31.823 0.197 0.000 1.037 127 V HN 0.231 nan 8.190 nan 0.000 0.480 128 P HA -0.041 nan 4.420 nan 0.000 0.215 128 P C -0.282 176.839 177.300 -0.298 0.000 1.157 128 P CA 1.198 64.193 63.100 -0.174 0.000 0.859 128 P CB 0.196 31.791 31.700 -0.175 0.000 0.786 129 Y N -1.726 118.733 120.300 0.266 0.000 2.545 129 Y HA 0.616 5.170 4.550 0.008 0.000 0.348 129 Y C 0.161 176.156 175.900 0.159 0.000 1.002 129 Y CA -1.071 57.189 58.100 0.268 0.000 1.039 129 Y CB 1.908 40.458 38.460 0.150 0.000 1.271 129 Y HN -0.316 nan 8.280 nan 0.000 0.467 130 I N 3.368 124.092 120.570 0.256 0.000 2.644 130 I HA 0.412 4.587 4.170 0.008 0.000 0.291 130 I C -1.080 175.047 176.117 0.018 0.000 1.180 130 I CA -0.518 60.794 61.300 0.020 0.000 1.040 130 I CB 2.092 39.911 38.000 -0.302 0.000 1.255 130 I HN 0.465 nan 8.210 nan 0.000 0.422 131 I N 5.389 125.958 120.570 -0.001 0.000 2.822 131 I HA 0.573 4.748 4.170 0.008 0.000 0.312 131 I C -0.718 175.350 176.117 -0.080 0.000 1.011 131 I CA -1.087 60.155 61.300 -0.098 0.000 1.105 131 I CB 2.352 40.334 38.000 -0.029 0.000 1.291 131 I HN 0.131 nan 8.210 nan 0.000 0.474 132 V N 3.695 123.538 119.914 -0.118 0.000 2.588 132 V HA 0.340 4.465 4.120 0.008 0.000 0.304 132 V C -1.112 174.990 176.094 0.013 0.000 1.042 132 V CA -0.621 61.649 62.300 -0.051 0.000 0.877 132 V CB 1.940 33.703 31.823 -0.101 0.000 0.996 132 V HN 0.435 nan 8.190 nan 0.000 0.425 133 F N 5.272 125.200 119.950 -0.035 0.000 2.382 133 F HA 0.544 5.076 4.527 0.008 0.000 0.361 133 F C -0.253 175.543 175.800 -0.006 0.000 1.109 133 F CA -0.556 57.440 58.000 -0.007 0.000 1.031 133 F CB 1.123 40.132 39.000 0.015 0.000 1.234 133 F HN 0.436 nan 8.300 nan 0.000 0.445 134 L N 6.726 127.704 121.223 -0.408 0.000 2.433 134 L HA 0.205 4.550 4.340 0.008 0.000 0.275 134 L C -0.408 176.288 176.870 -0.290 0.000 1.128 134 L CA 0.073 54.761 54.840 -0.254 0.000 0.875 134 L CB 0.023 41.936 42.059 -0.242 0.000 1.171 134 L HN 0.674 nan 8.230 nan 0.000 0.463 135 N N 3.507 122.217 118.700 0.017 0.000 2.671 135 N HA 0.298 5.043 4.740 0.008 0.000 0.303 135 N C -0.153 175.350 175.510 -0.011 0.000 1.277 135 N CA -0.450 52.696 53.050 0.161 0.000 0.933 135 N CB 1.181 39.837 38.487 0.280 0.000 1.190 135 N HN 0.492 nan 8.380 nan 0.000 0.600 136 K N -0.842 119.528 120.400 -0.050 0.000 3.104 136 K HA -0.227 4.097 4.320 0.008 0.000 0.285 136 K C 0.922 177.437 176.600 -0.143 0.000 1.136 136 K CA 0.517 56.722 56.287 -0.136 0.000 0.842 136 K CB -2.130 30.305 32.500 -0.108 0.000 1.217 136 K HN 0.438 nan 8.250 nan 0.000 0.467 137 C N 1.848 121.074 119.300 -0.124 0.000 2.409 137 C HA -0.152 4.313 4.460 0.008 0.000 0.284 137 C C 2.471 177.495 174.990 0.057 0.000 1.354 137 C CA 1.345 60.377 59.018 0.023 0.000 1.787 137 C CB -0.841 27.030 27.740 0.217 0.000 1.900 137 C HN 0.664 nan 8.230 nan 0.000 0.520 138 D N 0.247 120.470 120.400 -0.295 0.000 2.182 138 D HA -0.174 4.470 4.640 0.008 0.000 0.201 138 D C 1.687 177.972 176.300 -0.025 0.000 0.986 138 D CA 1.181 55.078 54.000 -0.172 0.000 0.847 138 D CB -0.510 39.952 40.800 -0.564 0.000 0.942 138 D HN 0.387 nan 8.370 nan 0.000 0.467 139 M N 0.570 120.125 119.600 -0.074 0.000 2.618 139 M HA 0.116 4.600 4.480 0.008 0.000 0.240 139 M C -0.109 176.185 176.300 -0.011 0.000 1.123 139 M CA 0.223 55.499 55.300 -0.041 0.000 1.060 139 M CB 0.797 33.358 32.600 -0.064 0.000 1.535 139 M HN -0.164 nan 8.290 nan 0.000 0.507 140 V N 0.264 120.188 119.914 0.017 0.000 2.569 140 V HA 0.218 4.343 4.120 0.008 0.000 0.301 140 V C -1.182 174.941 176.094 0.049 0.000 1.044 140 V CA -0.871 61.442 62.300 0.022 0.000 0.874 140 V CB 2.328 34.151 31.823 0.000 0.000 1.002 140 V HN 0.050 nan 8.190 nan 0.000 0.424 141 D N 3.246 123.667 120.400 0.035 0.000 2.517 141 D HA 0.347 4.992 4.640 0.008 0.000 0.301 141 D C -0.882 175.426 176.300 0.014 0.000 1.202 141 D CA -0.005 54.015 54.000 0.033 0.000 0.910 141 D CB 0.477 41.298 40.800 0.035 0.000 1.021 141 D HN 0.481 nan 8.370 nan 0.000 0.499 142 D N 2.204 122.609 120.400 0.008 0.000 2.364 142 D HA 0.047 4.692 4.640 0.008 0.000 0.251 142 D C 1.064 177.360 176.300 -0.006 0.000 1.282 142 D CA -0.311 53.688 54.000 -0.001 0.000 0.927 142 D CB 1.158 41.955 40.800 -0.005 0.000 1.267 142 D HN 0.154 nan 8.370 nan 0.000 0.531 143 E N 2.730 122.926 120.200 -0.008 0.000 2.063 143 E HA -0.296 4.059 4.350 0.008 0.000 0.221 143 E C 1.110 177.702 176.600 -0.015 0.000 1.052 143 E CA 2.196 58.589 56.400 -0.012 0.000 0.891 143 E CB -0.041 29.651 29.700 -0.013 0.000 0.792 143 E HN 0.606 nan 8.360 nan 0.000 0.482 144 E N -0.346 119.846 120.200 -0.014 0.000 2.136 144 E HA -0.272 4.083 4.350 0.008 0.000 0.208 144 E C 2.181 178.771 176.600 -0.017 0.000 1.035 144 E CA 1.459 57.850 56.400 -0.015 0.000 0.838 144 E CB -0.463 29.229 29.700 -0.013 0.000 0.748 144 E HN 0.245 nan 8.360 nan 0.000 0.459 145 L N 1.101 122.314 121.223 -0.017 0.000 1.989 145 L HA -0.213 4.132 4.340 0.008 0.000 0.211 145 L C 2.130 178.985 176.870 -0.026 0.000 1.071 145 L CA 1.621 56.449 54.840 -0.021 0.000 0.749 145 L CB -0.514 41.533 42.059 -0.019 0.000 0.890 145 L HN 0.146 nan 8.230 nan 0.000 0.431 146 L N -0.767 120.441 121.223 -0.026 0.000 1.944 146 L HA -0.306 4.038 4.340 0.008 0.000 0.218 146 L C 2.463 179.312 176.870 -0.035 0.000 1.075 146 L CA 2.053 56.873 54.840 -0.033 0.000 0.767 146 L CB -1.008 41.032 42.059 -0.030 0.000 0.890 146 L HN 0.315 nan 8.230 nan 0.000 0.434 147 E N -0.114 120.068 120.200 -0.030 0.000 2.233 147 E HA -0.281 4.073 4.350 0.008 0.000 0.199 147 E C 2.016 178.600 176.600 -0.028 0.000 1.004 147 E CA 1.272 57.655 56.400 -0.029 0.000 0.819 147 E CB -0.217 29.469 29.700 -0.023 0.000 0.738 147 E HN 0.301 nan 8.360 nan 0.000 0.478 148 L N 0.225 121.432 121.223 -0.026 0.000 2.056 148 L HA -0.126 4.218 4.340 0.008 0.000 0.207 148 L C 2.141 178.994 176.870 -0.028 0.000 1.078 148 L CA 1.361 56.186 54.840 -0.025 0.000 0.749 148 L CB -0.428 41.617 42.059 -0.023 0.000 0.901 148 L HN -0.084 nan 8.230 nan 0.000 0.433 149 V N 0.744 120.638 119.914 -0.033 0.000 2.287 149 V HA -0.297 3.828 4.120 0.008 0.000 0.248 149 V C 2.556 178.627 176.094 -0.038 0.000 1.053 149 V CA 2.166 64.443 62.300 -0.037 0.000 1.027 149 V CB -0.922 30.874 31.823 -0.046 0.000 0.646 149 V HN 0.566 nan 8.190 nan 0.000 0.447 150 E N -0.376 119.800 120.200 -0.041 0.000 2.209 150 E HA -0.277 4.077 4.350 0.008 0.000 0.196 150 E C 2.081 178.661 176.600 -0.033 0.000 0.993 150 E CA 1.570 57.944 56.400 -0.043 0.000 0.819 150 E CB -0.257 29.415 29.700 -0.046 0.000 0.745 150 E HN 0.595 nan 8.360 nan 0.000 0.477 151 M N 0.831 120.414 119.600 -0.028 0.000 2.134 151 M HA -0.129 4.355 4.480 0.008 0.000 0.262 151 M C 1.989 178.277 176.300 -0.021 0.000 1.076 151 M CA 1.216 56.503 55.300 -0.022 0.000 1.143 151 M CB 0.210 32.798 32.600 -0.020 0.000 1.346 151 M HN -0.145 nan 8.290 nan 0.000 0.421 152 E N 0.079 120.266 120.200 -0.022 0.000 2.136 152 E HA -0.229 4.126 4.350 0.008 0.000 0.208 152 E C 1.922 178.513 176.600 -0.015 0.000 1.035 152 E CA 1.790 58.178 56.400 -0.020 0.000 0.838 152 E CB -0.981 28.705 29.700 -0.023 0.000 0.748 152 E HN 0.414 nan 8.360 nan 0.000 0.459 153 V N 0.818 120.721 119.914 -0.018 0.000 2.251 153 V HA -0.192 3.933 4.120 0.008 0.000 0.233 153 V C 2.322 178.412 176.094 -0.007 0.000 1.041 153 V CA 1.628 63.920 62.300 -0.013 0.000 1.000 153 V CB -0.629 31.176 31.823 -0.029 0.000 0.643 153 V HN 0.162 nan 8.190 nan 0.000 0.460 154 R N 0.278 120.768 120.500 -0.017 0.000 2.257 154 R HA -0.308 4.037 4.340 0.008 0.000 0.265 154 R C 2.231 178.534 176.300 0.006 0.000 1.191 154 R CA 2.230 58.326 56.100 -0.008 0.000 1.010 154 R CB -0.411 29.879 30.300 -0.016 0.000 0.883 154 R HN 0.836 nan 8.270 nan 0.000 0.473 155 E N 0.520 120.718 120.200 -0.003 0.000 2.140 155 E HA -0.134 4.221 4.350 0.008 0.000 0.191 155 E C 1.948 178.540 176.600 -0.014 0.000 0.973 155 E CA 0.449 56.844 56.400 -0.009 0.000 0.829 155 E CB -0.092 29.598 29.700 -0.017 0.000 0.781 155 E HN 0.218 nan 8.360 nan 0.000 0.466 156 L N 1.339 122.559 121.223 -0.004 0.000 2.046 156 L HA -0.089 4.256 4.340 0.008 0.000 0.208 156 L C 2.122 179.024 176.870 0.052 0.000 1.077 156 L CA 1.581 56.422 54.840 0.003 0.000 0.747 156 L CB -0.687 41.401 42.059 0.048 0.000 0.896 156 L HN 0.285 nan 8.230 nan 0.000 0.432 157 L N -0.583 120.691 121.223 0.086 0.000 1.990 157 L HA -0.274 4.071 4.340 0.008 0.000 0.213 157 L C 2.485 179.465 176.870 0.183 0.000 1.072 157 L CA 1.867 56.799 54.840 0.154 0.000 0.755 157 L CB -0.754 41.359 42.059 0.091 0.000 0.889 157 L HN 0.324 nan 8.230 nan 0.000 0.432 158 S N -1.045 114.711 115.700 0.094 0.000 2.442 158 S HA -0.261 4.213 4.470 0.008 0.000 0.236 158 S C 1.795 176.399 174.600 0.006 0.000 1.007 158 S CA 1.096 59.337 58.200 0.069 0.000 0.965 158 S CB -0.245 62.974 63.200 0.032 0.000 0.773 158 S HN 0.437 nan 8.310 nan 0.000 0.504 159 Q N -0.232 119.518 119.800 -0.084 0.000 2.291 159 Q HA -0.132 4.213 4.340 0.008 0.000 0.206 159 Q C 0.235 175.999 176.000 -0.394 0.000 0.976 159 Q CA 1.242 56.868 55.803 -0.294 0.000 0.875 159 Q CB -0.014 28.432 28.738 -0.487 0.000 0.927 159 Q HN 0.642 nan 8.270 nan 0.000 0.450 160 Y N -0.080 120.283 120.300 0.105 0.000 2.696 160 Y HA 0.215 4.770 4.550 0.008 0.000 0.260 160 Y C -0.503 175.430 175.900 0.055 0.000 1.165 160 Y CA -0.534 57.635 58.100 0.115 0.000 1.189 160 Y CB 0.813 39.390 38.460 0.195 0.000 1.180 160 Y HN 0.081 nan 8.280 nan 0.000 0.538 161 D N -0.652 119.809 120.400 0.101 0.000 3.051 161 D HA -0.206 4.439 4.640 0.008 0.000 0.218 161 D C -0.723 175.499 176.300 -0.130 0.000 1.129 161 D CA 0.784 54.756 54.000 -0.046 0.000 0.868 161 D CB -1.488 39.228 40.800 -0.140 0.000 1.100 161 D HN 0.249 nan 8.370 nan 0.000 0.429 162 F N -0.427 119.565 119.950 0.070 0.000 2.538 162 F HA 0.396 4.928 4.527 0.008 0.000 0.325 162 F C -1.715 174.123 175.800 0.064 0.000 1.066 162 F CA -2.195 55.846 58.000 0.069 0.000 0.946 162 F CB 1.461 40.513 39.000 0.086 0.000 1.199 162 F HN -0.375 nan 8.300 nan 0.000 0.473 163 P HA 0.056 nan 4.420 nan 0.000 0.238 163 P C 0.923 178.299 177.300 0.128 0.000 1.729 163 P CA 0.405 63.612 63.100 0.177 0.000 1.055 163 P CB -0.091 31.731 31.700 0.203 0.000 1.980 164 G N 1.794 110.657 108.800 0.105 0.000 2.505 164 G HA2 -0.280 3.685 3.960 0.008 0.000 0.220 164 G HA3 -0.280 3.685 3.960 0.008 0.000 0.220 164 G C 1.051 175.964 174.900 0.021 0.000 1.145 164 G CA 0.742 45.874 45.100 0.054 0.000 0.761 164 G HN 0.293 nan 8.290 nan 0.000 0.571 165 D N 0.119 120.537 120.400 0.029 0.000 2.312 165 D HA -0.029 4.616 4.640 0.008 0.000 0.211 165 D C 1.154 177.464 176.300 0.016 0.000 0.964 165 D CA 0.872 54.882 54.000 0.016 0.000 0.877 165 D CB 0.001 40.814 40.800 0.022 0.000 0.924 165 D HN 0.298 nan 8.370 nan 0.000 0.515 166 D N -0.159 120.262 120.400 0.036 0.000 2.402 166 D HA 0.037 4.682 4.640 0.008 0.000 0.216 166 D C -0.474 175.817 176.300 -0.016 0.000 1.128 166 D CA 0.019 54.046 54.000 0.045 0.000 0.833 166 D CB 0.376 41.242 40.800 0.110 0.000 0.971 166 D HN -0.179 nan 8.370 nan 0.000 0.503 167 T N 1.479 115.985 114.554 -0.080 0.000 2.882 167 T HA 0.455 4.810 4.350 0.008 0.000 0.287 167 T C -2.429 172.064 174.700 -0.345 0.000 0.992 167 T CA -1.199 60.762 62.100 -0.231 0.000 1.076 167 T CB 1.778 70.551 68.868 -0.158 0.000 0.961 167 T HN -0.025 nan 8.240 nan 0.000 0.490 168 P HA 0.447 nan 4.420 nan 0.000 0.275 168 P C -0.796 176.192 177.300 -0.521 0.000 1.228 168 P CA -0.335 62.307 63.100 -0.764 0.000 0.786 168 P CB 0.540 31.361 31.700 -1.465 0.000 0.927 169 I N 2.094 122.422 120.570 -0.403 0.000 2.540 169 I HA 0.156 4.331 4.170 0.008 0.000 0.280 169 I C -0.821 175.173 176.117 -0.204 0.000 1.083 169 I CA -0.839 60.309 61.300 -0.253 0.000 1.080 169 I CB 1.774 39.666 38.000 -0.180 0.000 1.205 169 I HN -0.056 nan 8.210 nan 0.000 0.459 170 V N 6.446 126.247 119.914 -0.188 0.000 2.408 170 V HA 0.338 4.463 4.120 0.008 0.000 0.267 170 V C 0.599 176.368 176.094 -0.541 0.000 1.047 170 V CA -0.486 61.718 62.300 -0.161 0.000 0.937 170 V CB 0.858 32.748 31.823 0.112 0.000 0.999 170 V HN 0.616 nan 8.190 nan 0.000 0.472 171 R N 3.374 123.654 120.500 -0.367 0.000 2.340 171 R HA 0.667 5.012 4.340 0.008 0.000 0.300 171 R C 0.467 176.549 176.300 -0.364 0.000 1.069 171 R CA 0.093 55.967 56.100 -0.377 0.000 0.984 171 R CB 1.339 31.559 30.300 -0.132 0.000 1.003 171 R HN 0.951 nan 8.270 nan 0.000 0.459 172 G N -0.276 108.276 108.800 -0.414 0.000 2.488 172 G HA2 0.239 4.203 3.960 0.008 0.000 0.301 172 G HA3 0.239 4.203 3.960 0.008 0.000 0.301 172 G C -1.563 173.492 174.900 0.258 0.000 1.339 172 G CA -0.504 44.797 45.100 0.335 0.000 0.803 172 G HN 0.356 nan 8.290 nan 0.000 0.482 173 S N -0.510 115.201 115.700 0.019 0.000 2.542 173 S HA 0.534 5.009 4.470 0.008 0.000 0.245 173 S C 1.314 175.801 174.600 -0.189 0.000 1.325 173 S CA 0.715 58.621 58.200 -0.490 0.000 1.176 173 S CB 0.510 62.731 63.200 -1.632 0.000 1.045 173 S HN 1.778 nan 8.310 nan 0.000 0.481 174 A N 4.212 127.001 122.820 -0.051 0.000 2.084 174 A HA -0.059 4.266 4.320 0.008 0.000 0.221 174 A C 1.785 179.279 177.584 -0.150 0.000 1.161 174 A CA 1.606 53.540 52.037 -0.172 0.000 0.653 174 A CB -0.475 18.408 19.000 -0.195 0.000 0.802 174 A HN 0.795 nan 8.150 nan 0.000 0.457 175 L N -0.635 120.473 121.223 -0.191 0.000 2.013 175 L HA -0.004 4.341 4.340 0.008 0.000 0.204 175 L C 2.106 178.861 176.870 -0.192 0.000 1.081 175 L CA 2.012 56.739 54.840 -0.189 0.000 0.751 175 L CB -0.648 41.287 42.059 -0.207 0.000 0.901 175 L HN 0.103 nan 8.230 nan 0.000 0.440 176 K N 0.395 120.610 120.400 -0.309 0.000 2.144 176 K HA -0.198 4.127 4.320 0.008 0.000 0.209 176 K C 2.030 178.604 176.600 -0.044 0.000 1.047 176 K CA 1.658 57.809 56.287 -0.227 0.000 0.927 176 K CB -1.091 31.091 32.500 -0.530 0.000 0.716 176 K HN 0.546 nan 8.250 nan 0.000 0.454 177 A N 0.763 123.570 122.820 -0.022 0.000 2.015 177 A HA -0.101 4.223 4.320 0.008 0.000 0.219 177 A C 2.147 179.733 177.584 0.004 0.000 1.163 177 A CA 1.000 53.075 52.037 0.064 0.000 0.646 177 A CB -0.309 18.740 19.000 0.083 0.000 0.806 177 A HN 0.242 nan 8.150 nan 0.000 0.448 178 L N -0.307 120.894 121.223 -0.037 0.000 2.240 178 L HA 0.024 4.369 4.340 0.008 0.000 0.211 178 L C 1.901 178.756 176.870 -0.025 0.000 1.106 178 L CA 1.851 56.670 54.840 -0.035 0.000 0.793 178 L CB -0.311 41.718 42.059 -0.050 0.000 0.927 178 L HN 0.466 nan 8.230 nan 0.000 0.446 179 E N -0.457 119.727 120.200 -0.027 0.000 2.299 179 E HA 0.187 4.542 4.350 0.008 0.000 0.193 179 E C 1.086 177.688 176.600 0.003 0.000 0.998 179 E CA 0.620 57.009 56.400 -0.018 0.000 0.851 179 E CB 0.070 29.753 29.700 -0.027 0.000 0.795 179 E HN 0.541 nan 8.360 nan 0.000 0.492 180 G N 2.083 110.895 108.800 0.020 0.000 2.157 180 G HA2 -0.158 3.807 3.960 0.008 0.000 0.118 180 G HA3 -0.158 3.807 3.960 0.008 0.000 0.118 180 G C -0.588 174.347 174.900 0.059 0.000 1.032 180 G CA -0.276 44.842 45.100 0.031 0.000 0.697 180 G HN 0.145 nan 8.290 nan 0.000 0.495 181 D N 1.217 121.680 120.400 0.106 0.000 2.468 181 D HA 0.591 5.236 4.640 0.008 0.000 0.218 181 D C 1.705 178.101 176.300 0.160 0.000 1.155 181 D CA 0.409 54.505 54.000 0.159 0.000 0.924 181 D CB 0.706 41.681 40.800 0.293 0.000 1.029 181 D HN 0.395 nan 8.370 nan 0.000 0.515 182 A N 4.646 127.512 122.820 0.077 0.000 1.985 182 A HA -0.271 4.054 4.320 0.008 0.000 0.223 182 A C 1.927 179.519 177.584 0.013 0.000 1.189 182 A CA 1.439 53.500 52.037 0.039 0.000 0.658 182 A CB -0.278 18.726 19.000 0.007 0.000 0.820 182 A HN 0.616 nan 8.150 nan 0.000 0.464 183 E N -1.194 118.981 120.200 -0.041 0.000 2.097 183 E HA -0.262 4.093 4.350 0.008 0.000 0.196 183 E C 1.789 178.252 176.600 -0.228 0.000 1.000 183 E CA 1.601 57.886 56.400 -0.192 0.000 0.804 183 E CB -0.372 29.123 29.700 -0.340 0.000 0.740 183 E HN 0.958 nan 8.360 nan 0.000 0.454 184 W N 1.312 122.624 121.300 0.020 0.000 2.476 184 W HA -0.002 4.663 4.660 0.008 0.000 0.281 184 W C 2.289 178.839 176.519 0.052 0.000 1.230 184 W CA 0.202 57.573 57.345 0.044 0.000 1.287 184 W CB -0.015 29.473 29.460 0.046 0.000 1.108 184 W HN 0.101 nan 8.180 nan 0.000 0.567 185 E N 0.564 120.895 120.200 0.219 0.000 2.085 185 E HA -0.242 4.113 4.350 0.008 0.000 0.194 185 E C 2.329 178.986 176.600 0.095 0.000 0.994 185 E CA 1.367 57.840 56.400 0.122 0.000 0.801 185 E CB -0.528 29.204 29.700 0.053 0.000 0.743 185 E HN 0.226 nan 8.360 nan 0.000 0.453 186 A N 1.569 124.429 122.820 0.067 0.000 2.093 186 A HA -0.248 4.077 4.320 0.008 0.000 0.222 186 A C 1.837 179.478 177.584 0.096 0.000 1.162 186 A CA 1.426 53.491 52.037 0.047 0.000 0.655 186 A CB -0.277 18.727 19.000 0.007 0.000 0.805 186 A HN -0.004 nan 8.150 nan 0.000 0.461 187 K N -0.317 120.191 120.400 0.179 0.000 2.155 187 K HA 0.054 4.378 4.320 0.008 0.000 0.203 187 K C 1.662 178.458 176.600 0.327 0.000 1.052 187 K CA 0.646 57.108 56.287 0.292 0.000 0.948 187 K CB -0.485 32.295 32.500 0.467 0.000 0.728 187 K HN 0.467 nan 8.250 nan 0.000 0.448 188 I N 0.956 121.647 120.570 0.201 0.000 2.439 188 I HA -0.149 4.026 4.170 0.008 0.000 0.251 188 I C 2.155 178.304 176.117 0.052 0.000 1.139 188 I CA 0.886 62.221 61.300 0.059 0.000 1.438 188 I CB -0.773 37.205 38.000 -0.038 0.000 1.085 188 I HN 0.052 nan 8.210 nan 0.000 0.427 189 L N 0.147 121.409 121.223 0.065 0.000 2.027 189 L HA -0.190 4.154 4.340 0.008 0.000 0.206 189 L C 2.558 179.459 176.870 0.051 0.000 1.074 189 L CA 1.341 56.213 54.840 0.053 0.000 0.745 189 L CB -0.515 41.566 42.059 0.037 0.000 0.898 189 L HN 0.269 nan 8.230 nan 0.000 0.433 190 E N 0.331 120.573 120.200 0.070 0.000 2.110 190 E HA -0.276 4.079 4.350 0.008 0.000 0.193 190 E C 2.224 178.911 176.600 0.145 0.000 0.988 190 E CA 1.157 57.579 56.400 0.036 0.000 0.804 190 E CB 0.045 29.810 29.700 0.109 0.000 0.745 190 E HN 0.244 nan 8.360 nan 0.000 0.458 191 L N 1.017 122.396 121.223 0.261 0.000 1.994 191 L HA -0.112 4.233 4.340 0.008 0.000 0.208 191 L C 2.281 179.271 176.870 0.201 0.000 1.071 191 L CA 2.248 57.288 54.840 0.334 0.000 0.745 191 L CB -1.035 41.193 42.059 0.282 0.000 0.892 191 L HN 0.162 nan 8.230 nan 0.000 0.431 192 A N -0.246 122.613 122.820 0.066 0.000 1.842 192 A HA -0.190 4.134 4.320 0.008 0.000 0.217 192 A C 2.419 180.023 177.584 0.033 0.000 1.206 192 A CA 2.256 54.293 52.037 -0.000 0.000 0.630 192 A CB -1.845 17.164 19.000 0.014 0.000 0.839 192 A HN 0.553 nan 8.150 nan 0.000 0.447 193 G N -1.319 107.478 108.800 -0.005 0.000 2.656 193 G HA2 -0.339 3.626 3.960 0.008 0.000 0.223 193 G HA3 -0.339 3.626 3.960 0.008 0.000 0.223 193 G C 1.326 176.197 174.900 -0.049 0.000 1.130 193 G CA 1.573 46.630 45.100 -0.073 0.000 0.758 193 G HN 0.390 nan 8.290 nan 0.000 0.608 194 F N 0.599 120.586 119.950 0.060 0.000 2.134 194 F HA 0.046 4.578 4.527 0.008 0.000 0.299 194 F C 2.762 178.634 175.800 0.121 0.000 1.097 194 F CA 0.789 58.839 58.000 0.083 0.000 1.264 194 F CB -0.648 38.378 39.000 0.043 0.000 1.001 194 F HN 0.053 nan 8.300 nan 0.000 0.479 195 L N -0.472 120.899 121.223 0.247 0.000 2.013 195 L HA -0.270 4.075 4.340 0.008 0.000 0.212 195 L C 2.223 179.229 176.870 0.227 0.000 1.073 195 L CA 1.462 56.386 54.840 0.141 0.000 0.753 195 L CB -0.783 41.150 42.059 -0.211 0.000 0.890 195 L HN 0.083 nan 8.230 nan 0.000 0.432 196 D N -0.263 120.277 120.400 0.233 0.000 2.078 196 D HA -0.160 4.485 4.640 0.008 0.000 0.193 196 D C 2.394 178.778 176.300 0.141 0.000 0.990 196 D CA 1.982 56.118 54.000 0.226 0.000 0.827 196 D CB -0.236 40.659 40.800 0.158 0.000 0.975 196 D HN 0.385 nan 8.370 nan 0.000 0.451 197 S N -0.422 115.359 115.700 0.135 0.000 2.362 197 S HA -0.161 4.314 4.470 0.008 0.000 0.221 197 S C 2.227 176.917 174.600 0.151 0.000 1.032 197 S CA 0.477 58.749 58.200 0.120 0.000 0.973 197 S CB -0.893 62.374 63.200 0.112 0.000 0.849 197 S HN 0.250 nan 8.310 nan 0.000 0.465 198 Y N 2.401 122.774 120.300 0.121 0.000 2.200 198 Y HA 0.281 4.836 4.550 0.009 0.000 0.290 198 Y C 0.762 176.598 175.900 -0.106 0.000 1.137 198 Y CA 0.198 58.336 58.100 0.063 0.000 1.163 198 Y CB -0.327 38.213 38.460 0.133 0.000 0.988 198 Y HN 0.210 nan 8.280 nan 0.000 0.518 199 I N 3.497 123.999 120.570 -0.112 0.000 2.347 199 I HA 0.132 4.307 4.170 0.008 0.000 0.294 199 I C -2.269 173.676 176.117 -0.285 0.000 1.090 199 I CA -1.736 59.386 61.300 -0.297 0.000 1.314 199 I CB 0.468 38.475 38.000 0.012 0.000 1.423 199 I HN 0.040 nan 8.210 nan 0.000 0.503 200 P HA 0.077 nan 4.420 nan 0.000 0.275 200 P C -0.262 176.981 177.300 -0.096 0.000 1.227 200 P CA -0.445 62.509 63.100 -0.244 0.000 0.781 200 P CB 0.581 32.118 31.700 -0.271 0.000 0.906 201 E N 4.083 124.267 120.200 -0.026 0.000 2.481 201 E HA 0.000 4.355 4.350 0.008 0.000 0.263 201 E C -1.807 174.820 176.600 0.045 0.000 0.992 201 E CA -1.198 55.214 56.400 0.021 0.000 0.938 201 E CB -0.149 29.563 29.700 0.020 0.000 0.933 201 E HN 0.309 nan 8.360 nan 0.000 0.453 202 P HA -0.052 nan 4.420 nan 0.000 0.272 202 P C -0.986 176.359 177.300 0.076 0.000 1.248 202 P CA 0.065 63.224 63.100 0.099 0.000 0.799 202 P CB 0.395 32.156 31.700 0.102 0.000 0.997 203 E N 0.382 120.628 120.200 0.078 0.000 2.283 203 E HA 0.165 4.520 4.350 0.008 0.000 0.278 203 E C -0.160 176.469 176.600 0.049 0.000 1.027 203 E CA -0.575 55.860 56.400 0.058 0.000 0.843 203 E CB 0.567 30.299 29.700 0.054 0.000 1.062 203 E HN 0.195 nan 8.360 nan 0.000 0.401 204 R N 2.076 122.599 120.500 0.039 0.000 2.543 204 R HA 0.307 4.652 4.340 0.008 0.000 0.268 204 R C 0.714 177.031 176.300 0.028 0.000 1.067 204 R CA 0.313 56.432 56.100 0.032 0.000 1.142 204 R CB 1.020 31.336 30.300 0.027 0.000 1.110 204 R HN 0.743 nan 8.270 nan 0.000 0.549 205 A N 2.153 124.987 122.820 0.023 0.000 1.855 205 A HA -0.143 4.182 4.320 0.008 0.000 0.215 205 A C 2.018 179.617 177.584 0.025 0.000 1.191 205 A CA 1.193 53.241 52.037 0.018 0.000 0.613 205 A CB -0.562 18.446 19.000 0.012 0.000 0.829 205 A HN 0.809 nan 8.150 nan 0.000 0.442 206 I N -0.059 120.529 120.570 0.030 0.000 2.264 206 I HA -0.283 3.892 4.170 0.008 0.000 0.248 206 I C 1.668 177.813 176.117 0.047 0.000 1.111 206 I CA 2.070 63.395 61.300 0.042 0.000 1.382 206 I CB -0.143 37.877 38.000 0.034 0.000 1.060 206 I HN 0.305 nan 8.210 nan 0.000 0.418 207 D N 0.808 121.230 120.400 0.037 0.000 2.097 207 D HA -0.108 4.537 4.640 0.008 0.000 0.197 207 D C 1.056 177.380 176.300 0.040 0.000 0.984 207 D CA 0.734 54.756 54.000 0.037 0.000 0.826 207 D CB -0.213 40.606 40.800 0.032 0.000 0.973 207 D HN 0.355 nan 8.370 nan 0.000 0.460 208 K N 1.100 121.520 120.400 0.033 0.000 2.457 208 K HA -0.017 4.308 4.320 0.008 0.000 0.269 208 K C -2.405 174.216 176.600 0.034 0.000 0.969 208 K CA -0.771 55.531 56.287 0.026 0.000 0.921 208 K CB -0.277 32.230 32.500 0.012 0.000 0.940 208 K HN -0.052 nan 8.250 nan 0.000 0.517 209 P HA -0.144 nan 4.420 nan 0.000 0.264 209 P C -0.523 176.800 177.300 0.038 0.000 1.179 209 P CA 0.208 63.332 63.100 0.039 0.000 0.763 209 P CB 0.250 31.956 31.700 0.010 0.000 0.806 210 F N 4.933 124.879 119.950 -0.006 0.000 2.553 210 F HA 0.414 4.949 4.527 0.013 0.000 0.356 210 F C -0.400 175.393 175.800 -0.012 0.000 1.142 210 F CA 0.216 58.211 58.000 -0.009 0.000 1.322 210 F CB 0.098 39.091 39.000 -0.012 0.000 1.126 210 F HN 0.211 nan 8.300 nan 0.000 0.599 211 L N 6.285 126.494 121.223 -1.690 0.000 2.724 211 L HA 0.618 4.962 4.340 0.008 0.000 0.258 211 L C -2.331 173.950 176.870 -0.981 0.000 0.967 211 L CA -0.672 53.435 54.840 -1.222 0.000 0.891 211 L CB 1.877 43.642 42.059 -0.489 0.000 1.456 211 L HN 0.819 nan 8.230 nan 0.000 0.416 212 L N 4.282 125.171 121.223 -0.556 0.000 2.737 212 L HA 0.591 4.936 4.340 0.008 0.000 0.261 212 L C -2.748 174.046 176.870 -0.127 0.000 0.949 212 L CA -1.079 53.619 54.840 -0.237 0.000 0.952 212 L CB 2.583 44.609 42.059 -0.055 0.000 1.337 212 L HN 0.436 nan 8.230 nan 0.000 0.430 213 P HA 0.240 nan 4.420 nan 0.000 0.271 213 P C -0.551 176.714 177.300 -0.058 0.000 1.233 213 P CA 0.352 63.408 63.100 -0.073 0.000 0.764 213 P CB 0.547 32.215 31.700 -0.054 0.000 0.825 214 I N 3.886 124.418 120.570 -0.063 0.000 2.396 214 I HA 0.034 4.209 4.170 0.008 0.000 0.289 214 I C 1.502 177.577 176.117 -0.071 0.000 1.056 214 I CA 0.184 61.444 61.300 -0.068 0.000 1.365 214 I CB 0.777 38.733 38.000 -0.073 0.000 1.407 214 I HN 0.390 nan 8.210 nan 0.000 0.509 215 E N 3.420 123.575 120.200 -0.074 0.000 2.094 215 E HA 0.101 4.455 4.350 0.008 0.000 0.193 215 E C -0.048 176.493 176.600 -0.097 0.000 0.950 215 E CA 0.755 57.120 56.400 -0.058 0.000 0.842 215 E CB 0.390 30.072 29.700 -0.030 0.000 0.816 215 E HN 0.566 nan 8.360 nan 0.000 0.465 216 D N -0.490 119.798 120.400 -0.187 0.000 2.523 216 D HA 0.418 5.063 4.640 0.008 0.000 0.236 216 D C -1.293 174.685 176.300 -0.537 0.000 1.094 216 D CA -0.726 53.072 54.000 -0.337 0.000 0.942 216 D CB 2.839 43.408 40.800 -0.385 0.000 1.447 216 D HN -0.288 nan 8.370 nan 0.000 0.479 217 V N 2.492 122.022 119.914 -0.640 0.000 2.623 217 V HA 0.539 4.664 4.120 0.008 0.000 0.304 217 V C -0.652 175.175 176.094 -0.445 0.000 1.054 217 V CA -0.636 61.357 62.300 -0.512 0.000 0.882 217 V CB 1.308 33.010 31.823 -0.201 0.000 1.002 217 V HN 0.436 nan 8.190 nan 0.000 0.424 218 F N 1.383 121.336 119.950 0.004 0.000 2.679 218 F HA 0.764 5.288 4.527 -0.005 0.000 0.341 218 F C 0.417 176.218 175.800 0.002 0.000 1.095 218 F CA -1.087 56.915 58.000 0.004 0.000 1.004 218 F CB 2.248 41.252 39.000 0.006 0.000 1.388 218 F HN 0.389 nan 8.300 nan 0.000 0.505 219 S N 1.854 117.692 115.700 0.229 0.000 2.571 219 S HA 0.489 4.964 4.470 0.008 0.000 0.238 219 S C -1.138 173.512 174.600 0.084 0.000 1.153 219 S CA -0.601 57.668 58.200 0.115 0.000 1.141 219 S CB -0.185 63.061 63.200 0.076 0.000 1.133 219 S HN 0.422 nan 8.310 nan 0.000 0.464 220 I N 2.092 122.707 120.570 0.075 0.000 3.640 220 I HA 0.516 4.691 4.170 0.008 0.000 0.288 220 I C 2.090 178.225 176.117 0.029 0.000 1.248 220 I CA 0.023 61.349 61.300 0.043 0.000 0.911 220 I CB 0.310 38.335 38.000 0.040 0.000 1.533 220 I HN 0.801 nan 8.210 nan 0.000 0.686 221 S N 1.340 117.051 115.700 0.019 0.000 4.135 221 S HA -0.328 4.147 4.470 0.008 0.000 0.538 221 S C 0.883 175.491 174.600 0.014 0.000 1.060 221 S CA 2.802 61.010 58.200 0.013 0.000 3.492 221 S CB -1.001 62.207 63.200 0.014 0.000 2.226 221 S HN 1.600 nan 8.310 nan 0.000 0.457 222 G N -0.163 108.647 108.800 0.016 0.000 2.812 222 G HA2 0.311 4.276 3.960 0.008 0.000 0.232 222 G HA3 0.311 4.276 3.960 0.008 0.000 0.232 222 G C -0.350 174.557 174.900 0.011 0.000 2.283 222 G CA 0.177 45.285 45.100 0.014 0.000 0.929 222 G HN 0.582 nan 8.290 nan 0.000 0.471 223 R N 0.058 120.566 120.500 0.012 0.000 2.714 223 R HA 0.502 4.847 4.340 0.008 0.000 0.214 223 R C 0.294 176.599 176.300 0.009 0.000 1.474 223 R CA 0.268 56.373 56.100 0.008 0.000 1.435 223 R CB 0.730 31.034 30.300 0.006 0.000 1.517 223 R HN 1.772 nan 8.270 nan 0.000 0.748 224 G N 0.542 109.348 108.800 0.010 0.000 2.539 224 G HA2 -0.156 3.809 3.960 0.008 0.000 0.686 224 G HA3 -0.156 3.809 3.960 0.008 0.000 0.686 224 G C -0.435 174.476 174.900 0.018 0.000 1.258 224 G CA -0.567 44.539 45.100 0.010 0.000 0.846 224 G HN 0.196 nan 8.290 nan 0.000 0.647 225 T N -2.501 112.062 114.554 0.015 0.000 2.949 225 T HA 0.827 5.182 4.350 0.008 0.000 0.287 225 T C -0.390 174.324 174.700 0.022 0.000 1.034 225 T CA -0.653 61.462 62.100 0.024 0.000 1.018 225 T CB 2.384 71.259 68.868 0.012 0.000 1.135 225 T HN 1.481 nan 8.240 nan 0.000 0.532 226 V N 1.640 121.574 119.914 0.034 0.000 2.525 226 V HA 0.591 4.716 4.120 0.008 0.000 0.299 226 V C -0.137 175.919 176.094 -0.064 0.000 1.034 226 V CA -0.840 61.474 62.300 0.022 0.000 0.863 226 V CB 1.465 33.345 31.823 0.095 0.000 0.999 226 V HN 1.028 nan 8.190 nan 0.000 0.423 227 V N 2.065 121.928 119.914 -0.085 0.000 2.667 227 V HA 0.993 5.118 4.120 0.008 0.000 0.308 227 V C 0.047 176.065 176.094 -0.127 0.000 1.048 227 V CA -0.351 61.855 62.300 -0.157 0.000 0.928 227 V CB 1.815 33.576 31.823 -0.104 0.000 1.004 227 V HN 0.916 nan 8.190 nan 0.000 0.444 228 T N -0.306 114.143 114.554 -0.174 0.000 2.930 228 T HA 1.005 5.360 4.350 0.008 0.000 0.290 228 T C 0.118 174.777 174.700 -0.069 0.000 1.052 228 T CA -0.302 61.738 62.100 -0.100 0.000 1.017 228 T CB 1.511 70.325 68.868 -0.090 0.000 1.137 228 T HN 2.390 nan 8.240 nan 0.000 0.511 229 G N 0.193 108.971 108.800 -0.036 0.000 2.353 229 G HA2 0.333 4.298 3.960 0.008 0.000 0.308 229 G HA3 0.333 4.298 3.960 0.008 0.000 0.308 229 G C -1.551 173.342 174.900 -0.011 0.000 1.418 229 G CA -1.195 43.891 45.100 -0.023 0.000 0.966 229 G HN 0.838 nan 8.290 nan 0.000 0.638 230 R N 0.353 120.848 120.500 -0.008 0.000 2.265 230 R HA 0.506 4.850 4.340 0.008 0.000 0.314 230 R C 0.137 176.432 176.300 -0.008 0.000 1.053 230 R CA -0.551 55.547 56.100 -0.004 0.000 0.931 230 R CB 0.933 31.234 30.300 0.001 0.000 1.024 230 R HN 0.400 nan 8.270 nan 0.000 0.457 231 V N 5.714 125.639 119.914 0.019 0.000 2.416 231 V HA -0.082 4.042 4.120 0.008 0.000 0.267 231 V C 1.671 177.749 176.094 -0.027 0.000 1.007 231 V CA 0.637 62.953 62.300 0.026 0.000 1.102 231 V CB 0.467 32.369 31.823 0.131 0.000 1.035 231 V HN 0.958 nan 8.190 nan 0.000 0.473 232 E N 4.986 125.132 120.200 -0.090 0.000 2.110 232 E HA -0.101 4.253 4.350 0.008 0.000 0.193 232 E C 0.862 177.425 176.600 -0.061 0.000 0.988 232 E CA 1.038 57.395 56.400 -0.072 0.000 0.804 232 E CB 0.367 30.011 29.700 -0.092 0.000 0.745 232 E HN 0.725 nan 8.360 nan 0.000 0.458 233 R N -2.598 117.844 120.500 -0.097 0.000 2.781 233 R HA 0.449 4.794 4.340 0.008 0.000 0.268 233 R C 0.032 176.337 176.300 0.008 0.000 1.047 233 R CA -0.553 55.520 56.100 -0.045 0.000 0.925 233 R CB 0.647 30.913 30.300 -0.056 0.000 1.246 233 R HN 0.187 nan 8.270 nan 0.000 0.456 234 G N 0.683 109.516 108.800 0.056 0.000 2.707 234 G HA2 -0.258 3.707 3.960 0.008 0.000 0.279 234 G HA3 -0.258 3.707 3.960 0.008 0.000 0.279 234 G C -0.394 174.638 174.900 0.220 0.000 1.345 234 G CA -0.021 45.160 45.100 0.135 0.000 0.912 234 G HN 0.453 nan 8.290 nan 0.000 0.563 235 I N -0.788 119.917 120.570 0.225 0.000 2.957 235 I HA 0.660 4.835 4.170 0.008 0.000 0.310 235 I C -0.482 175.636 176.117 0.002 0.000 1.063 235 I CA -1.005 60.379 61.300 0.140 0.000 1.033 235 I CB 2.006 40.032 38.000 0.043 0.000 1.230 235 I HN 0.542 nan 8.210 nan 0.000 0.447 236 I N 3.539 123.972 120.570 -0.228 0.000 2.468 236 I HA 0.344 4.519 4.170 0.008 0.000 0.284 236 I C -0.905 175.033 176.117 -0.300 0.000 1.038 236 I CA -0.496 60.448 61.300 -0.594 0.000 1.083 236 I CB 0.998 38.309 38.000 -1.148 0.000 1.223 236 I HN 0.414 nan 8.210 nan 0.000 0.443 237 K N 5.973 126.237 120.400 -0.228 0.000 2.213 237 K HA 0.533 4.857 4.320 0.008 0.000 0.270 237 K C -0.728 175.791 176.600 -0.135 0.000 1.002 237 K CA -0.797 55.407 56.287 -0.138 0.000 0.868 237 K CB 1.534 33.979 32.500 -0.091 0.000 1.093 237 K HN 0.474 nan 8.250 nan 0.000 0.454 238 V N 3.523 123.374 119.914 -0.105 0.000 2.621 238 V HA -0.065 4.060 4.120 0.008 0.000 0.300 238 V C 1.397 177.447 176.094 -0.073 0.000 1.031 238 V CA 1.930 64.178 62.300 -0.086 0.000 1.210 238 V CB -0.001 31.786 31.823 -0.059 0.000 0.864 238 V HN 1.218 nan 8.190 nan 0.000 0.477 239 G N 3.651 112.406 108.800 -0.074 0.000 2.307 239 G HA2 -0.160 3.805 3.960 0.008 0.000 0.210 239 G HA3 -0.160 3.805 3.960 0.008 0.000 0.210 239 G C 0.066 174.929 174.900 -0.062 0.000 1.005 239 G CA -0.109 44.957 45.100 -0.057 0.000 0.634 239 G HN 0.624 nan 8.290 nan 0.000 0.496 240 E N 1.957 122.105 120.200 -0.088 0.000 2.324 240 E HA 0.313 4.668 4.350 0.008 0.000 0.271 240 E C 0.438 176.988 176.600 -0.084 0.000 1.028 240 E CA -0.050 56.298 56.400 -0.087 0.000 0.890 240 E CB 0.819 30.444 29.700 -0.125 0.000 1.004 240 E HN 0.591 nan 8.360 nan 0.000 0.431 241 E N 0.862 121.033 120.200 -0.048 0.000 2.435 241 E HA 0.234 4.589 4.350 0.008 0.000 0.254 241 E C -0.051 176.538 176.600 -0.018 0.000 1.289 241 E CA -0.257 56.125 56.400 -0.031 0.000 0.983 241 E CB 0.829 30.520 29.700 -0.015 0.000 1.010 241 E HN 0.313 nan 8.360 nan 0.000 0.509 242 V N -2.896 117.023 119.914 0.008 0.000 3.216 242 V HA 0.468 4.593 4.120 0.008 0.000 0.302 242 V C -1.264 174.857 176.094 0.044 0.000 1.286 242 V CA -1.025 61.309 62.300 0.057 0.000 1.048 242 V CB 2.012 33.886 31.823 0.085 0.000 1.081 242 V HN 0.597 nan 8.190 nan 0.000 0.442 243 E N 1.636 121.869 120.200 0.056 0.000 2.199 243 E HA 0.625 4.980 4.350 0.008 0.000 0.269 243 E C -1.228 175.380 176.600 0.014 0.000 0.899 243 E CA -0.760 55.653 56.400 0.021 0.000 0.772 243 E CB 2.870 32.576 29.700 0.010 0.000 1.155 243 E HN 0.691 nan 8.360 nan 0.000 0.408 244 I N 3.449 124.016 120.570 -0.006 0.000 2.377 244 I HA 0.163 4.338 4.170 0.008 0.000 0.282 244 I C -0.549 175.546 176.117 -0.036 0.000 1.091 244 I CA -0.557 60.732 61.300 -0.018 0.000 1.207 244 I CB 0.619 38.606 38.000 -0.021 0.000 1.429 244 I HN 0.123 nan 8.210 nan 0.000 0.491 245 V N 4.284 124.171 119.914 -0.044 0.000 2.644 245 V HA 0.889 5.014 4.120 0.008 0.000 0.295 245 V C 0.639 176.688 176.094 -0.075 0.000 1.053 245 V CA -0.501 61.763 62.300 -0.060 0.000 0.987 245 V CB 1.147 32.934 31.823 -0.061 0.000 1.006 245 V HN 0.939 nan 8.190 nan 0.000 0.472 246 G N 3.127 111.878 108.800 -0.082 0.000 2.742 246 G HA2 0.271 4.236 3.960 0.008 0.000 0.686 246 G HA3 0.271 4.236 3.960 0.008 0.000 0.686 246 G C -0.570 174.276 174.900 -0.090 0.000 1.220 246 G CA -0.413 44.632 45.100 -0.092 0.000 0.783 246 G HN 1.084 nan 8.290 nan 0.000 0.646 247 I N -1.759 118.756 120.570 -0.092 0.000 4.881 247 I HA -0.265 3.910 4.170 0.008 0.000 0.039 247 I C 1.364 177.423 176.117 -0.096 0.000 0.634 247 I CA 2.444 63.669 61.300 -0.125 0.000 0.341 247 I CB -2.075 35.821 38.000 -0.173 0.000 0.396 247 I HN 1.218 nan 8.210 nan 0.000 0.151 248 K N 4.010 124.354 120.400 -0.093 0.000 2.177 248 K HA 0.538 4.863 4.320 0.008 0.000 0.238 248 K C 0.127 176.696 176.600 -0.052 0.000 1.015 248 K CA -0.608 55.641 56.287 -0.062 0.000 0.922 248 K CB 0.837 33.300 32.500 -0.062 0.000 1.127 248 K HN 0.509 nan 8.250 nan 0.000 0.469 249 E N 0.634 120.809 120.200 -0.041 0.000 2.565 249 E HA -0.058 4.297 4.350 0.008 0.000 0.268 249 E C -0.775 175.799 176.600 -0.044 0.000 1.000 249 E CA -0.002 56.373 56.400 -0.041 0.000 0.964 249 E CB -0.104 29.577 29.700 -0.033 0.000 0.955 249 E HN 0.387 nan 8.360 nan 0.000 0.459 250 T N 2.241 116.768 114.554 -0.046 0.000 2.918 250 T HA 0.076 4.431 4.350 0.008 0.000 0.302 250 T C -0.107 174.574 174.700 -0.032 0.000 1.045 250 T CA -0.200 61.875 62.100 -0.042 0.000 1.114 250 T CB 0.884 69.726 68.868 -0.044 0.000 0.965 250 T HN 0.520 nan 8.240 nan 0.000 0.540 251 Q N 1.192 120.975 119.800 -0.027 0.000 2.421 251 Q HA 0.524 4.869 4.340 0.008 0.000 0.280 251 Q C -1.239 174.752 176.000 -0.015 0.000 1.085 251 Q CA -0.931 54.859 55.803 -0.021 0.000 0.807 251 Q CB 1.983 30.708 28.738 -0.022 0.000 1.405 251 Q HN 0.539 nan 8.270 nan 0.000 0.419 252 K N 0.782 121.175 120.400 -0.012 0.000 2.166 252 K HA 0.682 5.007 4.320 0.008 0.000 0.245 252 K C -1.238 175.357 176.600 -0.008 0.000 0.967 252 K CA -0.266 56.016 56.287 -0.007 0.000 0.863 252 K CB 1.967 34.462 32.500 -0.007 0.000 1.107 252 K HN 0.593 nan 8.250 nan 0.000 0.436 253 S N 0.126 115.822 115.700 -0.006 0.000 2.755 253 S HA 0.525 5.000 4.470 0.008 0.000 0.286 253 S C -1.783 172.809 174.600 -0.013 0.000 1.207 253 S CA -0.689 57.505 58.200 -0.009 0.000 0.892 253 S CB 1.494 64.688 63.200 -0.009 0.000 1.240 253 S HN 0.565 nan 8.310 nan 0.000 0.525 254 T N 1.096 115.639 114.554 -0.018 0.000 2.916 254 T HA 0.371 4.726 4.350 0.008 0.000 0.298 254 T C -0.757 173.921 174.700 -0.036 0.000 1.031 254 T CA -0.386 61.697 62.100 -0.029 0.000 0.993 254 T CB 1.134 69.986 68.868 -0.027 0.000 1.045 254 T HN 0.766 nan 8.240 nan 0.000 0.454 255 C N 4.403 123.669 119.300 -0.057 0.000 2.663 255 C HA 0.243 4.708 4.460 0.008 0.000 0.379 255 C C 2.126 177.082 174.990 -0.057 0.000 1.255 255 C CA 0.416 59.391 59.018 -0.071 0.000 1.503 255 C CB -2.020 25.645 27.740 -0.126 0.000 2.187 255 C HN 1.064 nan 8.230 nan 0.000 0.580 256 T N 1.831 116.362 114.554 -0.039 0.000 3.057 256 T HA 0.329 4.684 4.350 0.008 0.000 0.254 256 T C 0.697 175.381 174.700 -0.026 0.000 1.094 256 T CA 0.549 62.631 62.100 -0.029 0.000 1.088 256 T CB 0.231 69.088 68.868 -0.018 0.000 0.934 256 T HN 0.968 nan 8.240 nan 0.000 0.497 257 G N 0.154 108.937 108.800 -0.029 0.000 2.768 257 G HA2 0.524 4.489 3.960 0.008 0.000 0.297 257 G HA3 0.524 4.489 3.960 0.008 0.000 0.297 257 G C -1.879 173.005 174.900 -0.027 0.000 1.430 257 G CA -0.586 44.501 45.100 -0.023 0.000 1.030 257 G HN 0.207 nan 8.290 nan 0.000 0.553 258 V N 1.709 121.606 119.914 -0.029 0.000 2.376 258 V HA 0.615 4.739 4.120 0.008 0.000 0.287 258 V C -0.198 175.882 176.094 -0.024 0.000 1.015 258 V CA -0.614 61.667 62.300 -0.032 0.000 0.834 258 V CB 1.406 33.202 31.823 -0.044 0.000 1.001 258 V HN 0.859 nan 8.190 nan 0.000 0.428 259 E N 5.399 125.585 120.200 -0.024 0.000 2.272 259 E HA 0.679 5.034 4.350 0.008 0.000 0.269 259 E C -1.270 175.293 176.600 -0.061 0.000 0.877 259 E CA -0.828 55.559 56.400 -0.021 0.000 0.755 259 E CB 2.215 31.917 29.700 0.004 0.000 1.192 259 E HN 0.697 nan 8.360 nan 0.000 0.422 260 M N 6.093 125.645 119.600 -0.081 0.000 2.060 260 M HA 0.331 4.816 4.480 0.008 0.000 0.275 260 M C -1.541 174.677 176.300 -0.136 0.000 0.919 260 M CA -0.237 54.918 55.300 -0.241 0.000 0.970 260 M CB 0.152 32.611 32.600 -0.235 0.000 1.670 260 M HN 0.805 nan 8.290 nan 0.000 0.440 261 F N 5.152 125.117 119.950 0.026 0.000 2.659 261 F HA -0.309 4.222 4.527 0.007 0.000 0.368 261 F C 1.072 176.881 175.800 0.015 0.000 1.083 261 F CA 0.818 58.830 58.000 0.020 0.000 1.195 261 F CB -1.077 37.933 39.000 0.016 0.000 1.616 261 F HN 0.886 nan 8.300 nan 0.000 0.801 262 R N -1.083 119.520 120.500 0.171 0.000 4.012 262 R HA -0.287 4.058 4.340 0.008 0.000 0.355 262 R C -0.644 175.703 176.300 0.078 0.000 1.225 262 R CA 2.105 58.266 56.100 0.101 0.000 1.149 262 R CB -1.412 28.941 30.300 0.089 0.000 1.603 262 R HN 0.523 nan 8.270 nan 0.000 0.574 263 K N 1.804 122.258 120.400 0.091 0.000 2.284 263 K HA 0.303 4.628 4.320 0.008 0.000 0.287 263 K C 0.224 176.845 176.600 0.036 0.000 1.081 263 K CA -0.416 55.910 56.287 0.064 0.000 0.910 263 K CB 0.929 33.477 32.500 0.080 0.000 1.088 263 K HN 0.106 nan 8.250 nan 0.000 0.478 264 L N 5.640 126.878 121.223 0.025 0.000 2.462 264 L HA 0.154 4.499 4.340 0.008 0.000 0.272 264 L C 0.128 177.001 176.870 0.006 0.000 1.166 264 L CA 0.286 55.134 54.840 0.012 0.000 0.880 264 L CB -0.014 42.051 42.059 0.010 0.000 1.142 264 L HN 0.443 nan 8.230 nan 0.000 0.473 265 L N 2.887 124.109 121.223 -0.003 0.000 2.283 265 L HA 0.380 4.724 4.340 0.008 0.000 0.259 265 L C 0.165 177.024 176.870 -0.018 0.000 1.027 265 L CA -0.663 54.171 54.840 -0.009 0.000 0.828 265 L CB 2.090 44.142 42.059 -0.013 0.000 1.380 265 L HN 0.551 nan 8.230 nan 0.000 0.425 266 D N -0.689 119.698 120.400 -0.021 0.000 2.431 266 D HA 0.071 4.716 4.640 0.008 0.000 0.213 266 D C -0.238 176.036 176.300 -0.044 0.000 1.130 266 D CA 0.041 54.023 54.000 -0.030 0.000 0.834 266 D CB 0.609 41.394 40.800 -0.024 0.000 0.985 266 D HN 0.682 nan 8.370 nan 0.000 0.504 267 E N -1.423 118.750 120.200 -0.045 0.000 2.552 267 E HA 0.474 4.828 4.350 0.008 0.000 0.297 267 E C -1.173 175.399 176.600 -0.046 0.000 1.038 267 E CA -1.240 55.124 56.400 -0.060 0.000 0.856 267 E CB 0.492 30.161 29.700 -0.051 0.000 1.222 267 E HN -0.021 nan 8.360 nan 0.000 0.422 268 G N 2.478 111.243 108.800 -0.059 0.000 2.343 268 G HA2 0.572 4.537 3.960 0.008 0.000 0.319 268 G HA3 0.572 4.537 3.960 0.008 0.000 0.319 268 G C -0.532 174.391 174.900 0.038 0.000 1.126 268 G CA -0.801 44.293 45.100 -0.010 0.000 0.889 268 G HN 0.343 nan 8.290 nan 0.000 0.457 269 R N 1.604 122.132 120.500 0.046 0.000 2.604 269 R HA 0.590 4.935 4.340 0.008 0.000 0.287 269 R C 0.099 176.442 176.300 0.072 0.000 0.970 269 R CA -0.761 55.376 56.100 0.061 0.000 0.946 269 R CB 1.904 32.224 30.300 0.033 0.000 1.127 269 R HN 0.612 nan 8.270 nan 0.000 0.473 270 A N 0.839 123.705 122.820 0.078 0.000 2.566 270 A HA 0.341 4.666 4.320 0.008 0.000 0.245 270 A C 1.281 178.882 177.584 0.029 0.000 1.056 270 A CA 1.237 53.305 52.037 0.050 0.000 0.757 270 A CB -0.525 18.496 19.000 0.036 0.000 0.979 270 A HN 1.004 nan 8.150 nan 0.000 0.508 271 G N 1.813 110.625 108.800 0.019 0.000 2.238 271 G HA2 -0.155 3.809 3.960 0.008 0.000 0.217 271 G HA3 -0.155 3.809 3.960 0.008 0.000 0.217 271 G C 0.003 174.908 174.900 0.010 0.000 0.996 271 G CA 0.250 45.357 45.100 0.012 0.000 0.632 271 G HN 0.822 nan 8.290 nan 0.000 0.503 272 E N 0.406 120.612 120.200 0.011 0.000 2.248 272 E HA 0.513 4.868 4.350 0.008 0.000 0.272 272 E C -0.701 175.888 176.600 -0.019 0.000 1.008 272 E CA -0.738 55.657 56.400 -0.007 0.000 0.856 272 E CB 0.775 30.468 29.700 -0.013 0.000 1.120 272 E HN 0.254 nan 8.360 nan 0.000 0.397 273 N N 1.122 119.792 118.700 -0.051 0.000 2.414 273 N HA 0.252 4.997 4.740 0.008 0.000 0.256 273 N C -0.950 174.494 175.510 -0.111 0.000 1.029 273 N CA -0.287 52.725 53.050 -0.064 0.000 0.948 273 N CB 1.184 39.633 38.487 -0.064 0.000 1.102 273 N HN 0.247 nan 8.380 nan 0.000 0.496 274 V N -1.068 118.806 119.914 -0.067 0.000 3.160 274 V HA 0.953 5.078 4.120 0.008 0.000 0.310 274 V C 0.101 176.170 176.094 -0.041 0.000 1.181 274 V CA -1.150 61.106 62.300 -0.073 0.000 1.047 274 V CB 1.730 33.527 31.823 -0.044 0.000 1.068 274 V HN 0.494 nan 8.190 nan 0.000 0.441 275 G N 0.669 109.449 108.800 -0.033 0.000 2.814 275 G HA2 0.595 4.560 3.960 0.008 0.000 0.300 275 G HA3 0.595 4.560 3.960 0.008 0.000 0.300 275 G C -0.917 173.980 174.900 -0.005 0.000 1.406 275 G CA -0.495 44.600 45.100 -0.008 0.000 1.041 275 G HN 0.915 nan 8.290 nan 0.000 0.532 276 V N 3.070 122.979 119.914 -0.008 0.000 2.546 276 V HA 0.328 4.453 4.120 0.008 0.000 0.284 276 V C 0.099 176.188 176.094 -0.008 0.000 1.050 276 V CA -0.753 61.541 62.300 -0.010 0.000 0.981 276 V CB 1.561 33.383 31.823 -0.003 0.000 0.990 276 V HN 0.614 nan 8.190 nan 0.000 0.474 277 L N 6.655 127.872 121.223 -0.010 0.000 2.257 277 L HA 0.516 4.860 4.340 0.008 0.000 0.290 277 L C -0.512 176.351 176.870 -0.012 0.000 1.044 277 L CA 0.375 55.213 54.840 -0.004 0.000 0.810 277 L CB 0.541 42.599 42.059 -0.000 0.000 1.193 277 L HN 0.508 nan 8.230 nan 0.000 0.425 278 L N 5.111 126.329 121.223 -0.008 0.000 2.317 278 L HA 0.562 4.907 4.340 0.008 0.000 0.281 278 L C 0.270 177.135 176.870 -0.008 0.000 1.024 278 L CA -0.729 54.105 54.840 -0.011 0.000 0.810 278 L CB 1.479 43.532 42.059 -0.010 0.000 1.240 278 L HN 0.593 nan 8.230 nan 0.000 0.427 279 R N 1.607 122.100 120.500 -0.011 0.000 2.340 279 R HA 0.335 4.680 4.340 0.008 0.000 0.300 279 R C 0.807 177.103 176.300 -0.007 0.000 1.069 279 R CA 0.662 56.757 56.100 -0.009 0.000 0.984 279 R CB 0.833 31.126 30.300 -0.011 0.000 1.003 279 R HN 0.889 nan 8.270 nan 0.000 0.459 280 G N 4.414 113.211 108.800 -0.005 0.000 2.225 280 G HA2 -0.217 3.748 3.960 0.008 0.000 0.267 280 G HA3 -0.217 3.748 3.960 0.008 0.000 0.267 280 G C -0.169 174.727 174.900 -0.006 0.000 1.024 280 G CA 0.222 45.319 45.100 -0.005 0.000 0.784 280 G HN 0.440 nan 8.290 nan 0.000 0.507 281 I N -0.418 120.149 120.570 -0.005 0.000 2.498 281 I HA 0.438 4.612 4.170 0.008 0.000 0.290 281 I C 0.256 176.370 176.117 -0.005 0.000 1.032 281 I CA -1.382 59.914 61.300 -0.007 0.000 1.073 281 I CB 1.778 39.771 38.000 -0.011 0.000 1.251 281 I HN -0.112 nan 8.210 nan 0.000 0.426 282 K N 4.097 124.494 120.400 -0.006 0.000 2.090 282 K HA 0.359 4.684 4.320 0.008 0.000 0.250 282 K C 1.047 177.644 176.600 -0.005 0.000 1.004 282 K CA -0.576 55.710 56.287 -0.002 0.000 0.919 282 K CB 1.499 33.998 32.500 -0.001 0.000 1.045 282 K HN 0.485 nan 8.250 nan 0.000 0.471 283 R N 1.007 121.508 120.500 0.003 0.000 2.152 283 R HA -0.169 4.176 4.340 0.008 0.000 0.232 283 R C 1.316 177.611 176.300 -0.008 0.000 1.117 283 R CA 1.545 57.646 56.100 0.001 0.000 0.981 283 R CB 0.161 30.475 30.300 0.023 0.000 0.870 283 R HN 0.500 nan 8.270 nan 0.000 0.451 284 E N 0.570 120.766 120.200 -0.006 0.000 2.481 284 E HA -0.090 4.265 4.350 0.008 0.000 0.195 284 E C 0.506 177.093 176.600 -0.021 0.000 1.047 284 E CA 0.846 57.239 56.400 -0.012 0.000 0.867 284 E CB 0.272 29.968 29.700 -0.007 0.000 0.858 284 E HN 0.360 nan 8.360 nan 0.000 0.513 285 E N -0.209 119.978 120.200 -0.021 0.000 2.474 285 E HA 0.217 4.572 4.350 0.008 0.000 0.195 285 E C -0.054 176.525 176.600 -0.035 0.000 1.039 285 E CA 0.073 56.457 56.400 -0.027 0.000 0.881 285 E CB 0.708 30.396 29.700 -0.021 0.000 0.970 285 E HN 0.283 nan 8.360 nan 0.000 0.486 286 I N 1.428 121.975 120.570 -0.038 0.000 2.769 286 I HA 0.300 4.474 4.170 0.008 0.000 0.298 286 I C -0.677 175.406 176.117 -0.057 0.000 1.128 286 I CA -0.965 60.306 61.300 -0.049 0.000 1.031 286 I CB 2.234 40.205 38.000 -0.049 0.000 1.235 286 I HN -0.084 nan 8.210 nan 0.000 0.423 287 E N 4.026 124.186 120.200 -0.066 0.000 2.390 287 E HA 0.451 4.806 4.350 0.008 0.000 0.280 287 E C -1.150 175.406 176.600 -0.073 0.000 0.992 287 E CA -1.175 55.184 56.400 -0.068 0.000 0.790 287 E CB 2.017 31.677 29.700 -0.066 0.000 1.248 287 E HN 0.464 nan 8.360 nan 0.000 0.447 288 R N -0.172 120.286 120.500 -0.069 0.000 2.802 288 R HA 0.138 4.483 4.340 0.008 0.000 0.264 288 R C 1.046 177.305 176.300 -0.067 0.000 0.996 288 R CA 2.490 58.550 56.100 -0.066 0.000 1.123 288 R CB -0.033 30.239 30.300 -0.047 0.000 0.996 288 R HN 0.950 nan 8.270 nan 0.000 0.444 289 G N 0.733 109.489 108.800 -0.073 0.000 2.358 289 G HA2 -0.304 3.660 3.960 0.008 0.000 0.224 289 G HA3 -0.304 3.660 3.960 0.008 0.000 0.224 289 G C 0.054 174.906 174.900 -0.081 0.000 1.073 289 G CA 0.210 45.264 45.100 -0.077 0.000 0.635 289 G HN 0.593 nan 8.290 nan 0.000 0.509 290 Q N 0.264 120.016 119.800 -0.079 0.000 2.407 290 Q HA 0.562 4.907 4.340 0.008 0.000 0.214 290 Q C 0.306 176.262 176.000 -0.074 0.000 1.043 290 Q CA 0.329 56.085 55.803 -0.078 0.000 0.983 290 Q CB 1.935 30.630 28.738 -0.072 0.000 1.211 290 Q HN 1.127 nan 8.270 nan 0.000 0.564 291 V N -1.805 118.067 119.914 -0.071 0.000 3.049 291 V HA 0.487 4.612 4.120 0.008 0.000 0.309 291 V C -1.428 174.634 176.094 -0.053 0.000 1.148 291 V CA -1.224 61.031 62.300 -0.074 0.000 0.990 291 V CB 1.573 33.337 31.823 -0.099 0.000 1.039 291 V HN 0.464 nan 8.190 nan 0.000 0.430 292 L N 3.334 124.533 121.223 -0.041 0.000 2.265 292 L HA 0.889 5.234 4.340 0.008 0.000 0.288 292 L C 0.459 177.301 176.870 -0.046 0.000 1.058 292 L CA 0.462 55.335 54.840 0.055 0.000 0.809 292 L CB 0.669 42.847 42.059 0.198 0.000 1.179 292 L HN 1.212 nan 8.230 nan 0.000 0.429 293 A N 3.885 126.732 122.820 0.046 0.000 2.475 293 A HA 0.544 4.869 4.320 0.008 0.000 0.301 293 A C -0.522 177.181 177.584 0.198 0.000 1.059 293 A CA -0.866 51.150 52.037 -0.035 0.000 0.710 293 A CB 1.019 19.971 19.000 -0.080 0.000 1.288 293 A HN 0.557 nan 8.150 nan 0.000 0.408 294 K N 1.324 121.893 120.400 0.280 0.000 2.527 294 K HA 0.103 4.428 4.320 0.008 0.000 0.278 294 K C -2.297 174.370 176.600 0.112 0.000 0.981 294 K CA -0.786 55.655 56.287 0.257 0.000 1.009 294 K CB 0.137 32.759 32.500 0.203 0.000 0.895 294 K HN 0.277 nan 8.250 nan 0.000 0.493 295 P HA -0.048 nan 4.420 nan 0.000 0.254 295 P C -0.048 177.267 177.300 0.024 0.000 1.186 295 P CA 1.259 64.382 63.100 0.039 0.000 0.868 295 P CB 0.210 31.926 31.700 0.027 0.000 0.856 296 G N 2.693 111.501 108.800 0.014 0.000 2.176 296 G HA2 -0.276 3.689 3.960 0.008 0.000 0.232 296 G HA3 -0.276 3.689 3.960 0.008 0.000 0.232 296 G C 0.923 175.826 174.900 0.005 0.000 0.986 296 G CA 0.364 45.466 45.100 0.004 0.000 0.643 296 G HN 0.505 nan 8.290 nan 0.000 0.522 297 T N -1.452 113.107 114.554 0.008 0.000 3.160 297 T HA 0.573 4.928 4.350 0.008 0.000 0.257 297 T C 0.724 175.418 174.700 -0.011 0.000 1.147 297 T CA 1.054 63.155 62.100 0.002 0.000 1.064 297 T CB 0.565 69.436 68.868 0.006 0.000 0.949 297 T HN 1.361 nan 8.240 nan 0.000 0.526 298 I N -0.700 119.863 120.570 -0.012 0.000 2.746 298 I HA 0.364 4.539 4.170 0.008 0.000 0.290 298 I C -1.946 174.162 176.117 -0.015 0.000 1.600 298 I CA -0.927 60.365 61.300 -0.012 0.000 1.019 298 I CB 2.002 39.981 38.000 -0.035 0.000 1.426 298 I HN -0.088 nan 8.210 nan 0.000 0.460 299 K N 7.096 127.504 120.400 0.013 0.000 2.281 299 K HA 0.639 4.963 4.320 0.008 0.000 0.242 299 K C -2.735 173.810 176.600 -0.091 0.000 0.971 299 K CA -1.621 54.631 56.287 -0.058 0.000 0.834 299 K CB 2.076 34.522 32.500 -0.089 0.000 1.181 299 K HN 0.292 nan 8.250 nan 0.000 0.435 300 P HA 0.311 nan 4.420 nan 0.000 0.292 300 P C -1.292 175.764 177.300 -0.407 0.000 1.283 300 P CA -0.324 62.660 63.100 -0.193 0.000 0.835 300 P CB 1.252 32.862 31.700 -0.150 0.000 1.017 301 H N -0.147 118.859 119.070 -0.107 0.000 3.043 301 H HA 0.593 5.154 4.556 0.008 0.000 0.302 301 H C 0.984 176.268 175.328 -0.074 0.000 1.506 301 H CA -0.221 55.781 56.048 -0.077 0.000 1.282 301 H CB 1.383 31.107 29.762 -0.064 0.000 1.914 301 H HN 0.386 nan 8.280 nan 0.000 0.625 302 T N -3.505 111.113 114.554 0.107 0.000 3.074 302 T HA 0.244 4.599 4.350 0.008 0.000 0.258 302 T C 0.259 174.976 174.700 0.029 0.000 0.891 302 T CA -0.294 61.826 62.100 0.032 0.000 0.867 302 T CB 0.355 69.217 68.868 -0.011 0.000 1.261 302 T HN 0.276 nan 8.240 nan 0.000 0.537 303 K N 1.075 121.505 120.400 0.050 0.000 2.244 303 K HA 0.662 4.986 4.320 0.008 0.000 0.260 303 K C -1.509 175.118 176.600 0.046 0.000 0.951 303 K CA -1.128 55.134 56.287 -0.043 0.000 0.826 303 K CB 1.199 33.668 32.500 -0.052 0.000 1.108 303 K HN 0.366 nan 8.250 nan 0.000 0.433 304 F N -0.163 119.708 119.950 -0.132 0.000 2.693 304 F HA 0.432 4.964 4.527 0.009 0.000 0.309 304 F C -1.300 174.458 175.800 -0.070 0.000 1.129 304 F CA -1.054 56.872 58.000 -0.124 0.000 0.948 304 F CB 1.259 40.155 39.000 -0.173 0.000 1.315 304 F HN 0.446 nan 8.300 nan 0.000 0.447 305 E N 1.717 122.021 120.200 0.172 0.000 2.175 305 E HA 0.666 5.021 4.350 0.008 0.000 0.278 305 E C -1.341 175.448 176.600 0.316 0.000 0.969 305 E CA -0.600 55.878 56.400 0.130 0.000 0.796 305 E CB 1.582 31.334 29.700 0.087 0.000 1.104 305 E HN 0.888 nan 8.360 nan 0.000 0.395 306 S N 3.229 119.119 115.700 0.317 0.000 2.550 306 S HA 0.354 4.829 4.470 0.008 0.000 0.270 306 S C -0.899 173.890 174.600 0.315 0.000 1.145 306 S CA -1.125 57.327 58.200 0.420 0.000 0.852 306 S CB 1.709 65.388 63.200 0.798 0.000 1.119 306 S HN 0.427 nan 8.310 nan 0.000 0.465 307 E N 1.171 121.524 120.200 0.254 0.000 2.229 307 E HA 0.605 4.960 4.350 0.008 0.000 0.283 307 E C -0.939 175.772 176.600 0.185 0.000 1.030 307 E CA -0.346 56.163 56.400 0.183 0.000 0.836 307 E CB 1.623 31.395 29.700 0.120 0.000 1.068 307 E HN 0.559 nan 8.360 nan 0.000 0.401 308 V N 4.104 124.138 119.914 0.199 0.000 2.962 308 V HA 0.343 4.467 4.120 0.008 0.000 0.313 308 V C -1.105 175.118 176.094 0.215 0.000 1.099 308 V CA -0.978 61.436 62.300 0.191 0.000 0.971 308 V CB 1.982 33.985 31.823 0.301 0.000 1.028 308 V HN 0.567 nan 8.190 nan 0.000 0.430 309 Y N 4.128 124.447 120.300 0.032 0.000 2.391 309 Y HA 0.703 5.257 4.550 0.008 0.000 0.341 309 Y C -0.936 174.992 175.900 0.046 0.000 0.965 309 Y CA -1.329 56.785 58.100 0.023 0.000 1.067 309 Y CB 1.419 39.864 38.460 -0.024 0.000 1.199 309 Y HN 0.431 nan 8.280 nan 0.000 0.450 310 I N 7.173 127.493 120.570 -0.417 0.000 2.359 310 I HA 0.267 4.442 4.170 0.008 0.000 0.294 310 I C 0.338 175.966 176.117 -0.816 0.000 0.987 310 I CA -0.757 60.312 61.300 -0.385 0.000 1.225 310 I CB 1.074 39.040 38.000 -0.057 0.000 1.366 310 I HN 0.695 nan 8.210 nan 0.000 0.466 311 L N 4.004 124.903 121.223 -0.540 0.000 2.394 311 L HA 0.098 4.443 4.340 0.008 0.000 0.229 311 L C 1.149 177.883 176.870 -0.226 0.000 1.225 311 L CA 0.167 54.764 54.840 -0.405 0.000 0.829 311 L CB 0.244 42.205 42.059 -0.163 0.000 1.195 311 L HN 0.833 nan 8.230 nan 0.000 0.548 312 S N -1.183 114.460 115.700 -0.096 0.000 2.786 312 S HA 0.263 4.738 4.470 0.008 0.000 0.307 312 S C 0.522 175.123 174.600 0.002 0.000 1.121 312 S CA -0.688 57.488 58.200 -0.039 0.000 0.975 312 S CB 1.674 64.868 63.200 -0.009 0.000 1.220 312 S HN 0.640 nan 8.310 nan 0.000 0.550 313 K N 0.205 120.605 120.400 0.000 0.000 2.062 313 K HA -0.109 4.216 4.320 0.008 0.000 0.205 313 K C 1.031 177.618 176.600 -0.021 0.000 1.051 313 K CA 1.519 57.803 56.287 -0.005 0.000 0.941 313 K CB -0.621 31.765 32.500 -0.190 0.000 0.719 313 K HN 0.648 nan 8.250 nan 0.000 0.440 314 D N 1.269 121.650 120.400 -0.032 0.000 2.149 314 D HA -0.165 4.480 4.640 0.008 0.000 0.198 314 D C 1.474 177.773 176.300 -0.001 0.000 0.990 314 D CA 1.424 55.411 54.000 -0.021 0.000 0.839 314 D CB 0.110 40.900 40.800 -0.017 0.000 0.948 314 D HN 0.509 nan 8.370 nan 0.000 0.460 315 E N -0.636 119.569 120.200 0.008 0.000 2.318 315 E HA 0.158 4.513 4.350 0.008 0.000 0.193 315 E C 1.261 177.870 176.600 0.015 0.000 0.998 315 E CA 0.480 56.888 56.400 0.014 0.000 0.859 315 E CB 0.577 30.291 29.700 0.023 0.000 0.812 315 E HN 0.278 nan 8.360 nan 0.000 0.492 316 G N 0.832 109.649 108.800 0.028 0.000 2.155 316 G HA2 -0.117 3.848 3.960 0.008 0.000 0.130 316 G HA3 -0.117 3.848 3.960 0.008 0.000 0.130 316 G C 0.261 175.187 174.900 0.044 0.000 1.027 316 G CA -0.475 44.651 45.100 0.045 0.000 0.705 316 G HN 0.433 nan 8.290 nan 0.000 0.496 317 G N -0.501 108.326 108.800 0.046 0.000 2.557 317 G HA2 0.627 4.592 3.960 0.008 0.000 0.302 317 G HA3 0.627 4.592 3.960 0.008 0.000 0.302 317 G C 0.390 175.335 174.900 0.076 0.000 1.311 317 G CA -0.894 44.219 45.100 0.021 0.000 1.030 317 G HN 0.464 nan 8.290 nan 0.000 0.509 318 R N -1.055 119.456 120.500 0.019 0.000 2.705 318 R HA -0.024 4.321 4.340 0.008 0.000 0.264 318 R C 0.581 176.970 176.300 0.148 0.000 0.988 318 R CA 0.515 56.617 56.100 0.003 0.000 1.103 318 R CB 0.261 30.576 30.300 0.025 0.000 0.950 318 R HN 0.738 nan 8.270 nan 0.000 0.427 319 H N -0.854 118.209 119.070 -0.013 0.000 2.592 319 H HA 0.053 4.614 4.556 0.008 0.000 0.265 319 H C 0.387 175.704 175.328 -0.020 0.000 0.955 319 H CA 0.297 56.336 56.048 -0.017 0.000 1.175 319 H CB 0.729 30.486 29.762 -0.009 0.000 1.433 319 H HN 0.633 nan 8.280 nan 0.000 0.537 320 T N -1.539 113.071 114.554 0.092 0.000 2.858 320 T HA 0.421 4.776 4.350 0.008 0.000 0.285 320 T C -2.824 171.864 174.700 -0.021 0.000 1.052 320 T CA -2.251 59.874 62.100 0.041 0.000 1.009 320 T CB 2.412 71.317 68.868 0.062 0.000 1.241 320 T HN -0.193 nan 8.240 nan 0.000 0.542 321 P HA 0.604 nan 4.420 nan 0.000 0.281 321 P C -1.082 176.105 177.300 -0.189 0.000 1.281 321 P CA -0.754 62.191 63.100 -0.260 0.000 0.811 321 P CB 0.344 31.830 31.700 -0.357 0.000 1.154 322 F N -1.749 117.979 119.950 -0.370 0.000 2.631 322 F HA 0.813 5.345 4.527 0.008 0.000 0.328 322 F C -1.072 174.465 175.800 -0.439 0.000 1.067 322 F CA -1.214 56.580 58.000 -0.344 0.000 0.969 322 F CB 0.611 39.132 39.000 -0.798 0.000 1.332 322 F HN 0.068 nan 8.300 nan 0.000 0.490 323 F N -0.155 119.944 119.950 0.248 0.000 2.664 323 F HA 0.569 5.101 4.527 0.008 0.000 0.329 323 F C 0.248 176.238 175.800 0.316 0.000 1.090 323 F CA -1.491 56.640 58.000 0.218 0.000 0.978 323 F CB 1.308 40.369 39.000 0.101 0.000 1.378 323 F HN 0.404 nan 8.300 nan 0.000 0.495 324 K N -0.049 120.608 120.400 0.428 0.000 2.323 324 K HA 0.236 4.560 4.320 0.008 0.000 0.259 324 K C 1.034 177.809 176.600 0.292 0.000 0.993 324 K CA 1.000 57.470 56.287 0.306 0.000 0.866 324 K CB -0.442 32.188 32.500 0.217 0.000 0.997 324 K HN 0.924 nan 8.250 nan 0.000 0.524 325 G N 0.079 109.000 108.800 0.201 0.000 2.225 325 G HA2 -0.320 3.645 3.960 0.008 0.000 0.272 325 G HA3 -0.320 3.645 3.960 0.008 0.000 0.272 325 G C -0.169 174.856 174.900 0.209 0.000 0.996 325 G CA 0.905 46.099 45.100 0.156 0.000 0.710 325 G HN 0.563 nan 8.290 nan 0.000 0.522 326 Y N 0.520 120.885 120.300 0.109 0.000 2.397 326 Y HA 0.548 5.103 4.550 0.008 0.000 0.335 326 Y C 0.841 176.752 175.900 0.018 0.000 1.213 326 Y CA -1.222 56.912 58.100 0.057 0.000 1.391 326 Y CB 0.608 39.066 38.460 -0.003 0.000 1.293 326 Y HN 0.150 nan 8.280 nan 0.000 0.557 327 R N 7.238 127.476 120.500 -0.438 0.000 2.644 327 R HA 0.312 4.657 4.340 0.008 0.000 0.271 327 R C -2.759 173.211 176.300 -0.551 0.000 1.687 327 R CA -1.617 54.260 56.100 -0.371 0.000 1.655 327 R CB 0.504 30.736 30.300 -0.114 0.000 1.285 327 R HN 0.525 nan 8.270 nan 0.000 0.643 328 P HA 0.219 nan 4.420 nan 0.000 0.323 328 P C -0.829 176.245 177.300 -0.376 0.000 1.309 328 P CA -0.398 62.281 63.100 -0.701 0.000 0.739 328 P CB 0.862 32.002 31.700 -0.933 0.000 1.454 329 Q N -1.897 117.643 119.800 -0.433 0.000 2.351 329 Q HA 0.608 4.952 4.340 0.008 0.000 0.273 329 Q C -1.331 174.382 176.000 -0.478 0.000 1.077 329 Q CA -0.157 55.522 55.803 -0.208 0.000 0.843 329 Q CB 1.359 30.055 28.738 -0.070 0.000 1.367 329 Q HN 0.259 nan 8.270 nan 0.000 0.449 330 F N 1.233 121.215 119.950 0.053 0.000 2.577 330 F HA 0.268 4.799 4.527 0.007 0.000 0.344 330 F C -1.072 174.623 175.800 -0.176 0.000 1.145 330 F CA -0.858 57.136 58.000 -0.009 0.000 0.996 330 F CB 0.758 39.773 39.000 0.025 0.000 1.248 330 F HN 0.451 nan 8.300 nan 0.000 0.447 331 Y N 3.677 123.866 120.300 -0.185 0.000 2.436 331 Y HA 0.386 4.940 4.550 0.008 0.000 0.336 331 Y C -1.086 174.581 175.900 -0.389 0.000 1.049 331 Y CA -0.354 57.643 58.100 -0.172 0.000 1.294 331 Y CB 0.215 38.618 38.460 -0.095 0.000 1.179 331 Y HN 0.408 nan 8.280 nan 0.000 0.520 332 F N 7.151 126.924 119.950 -0.296 0.000 2.366 332 F HA 0.409 4.940 4.527 0.007 0.000 0.366 332 F C 0.658 176.250 175.800 -0.346 0.000 1.096 332 F CA -0.871 57.016 58.000 -0.188 0.000 1.060 332 F CB 0.930 39.847 39.000 -0.138 0.000 1.282 332 F HN 0.684 nan 8.300 nan 0.000 0.450 333 R N -0.402 120.070 120.500 -0.047 0.000 1.396 333 R HA -0.309 4.036 4.340 0.008 0.000 0.053 333 R C 1.277 177.522 176.300 -0.092 0.000 0.951 333 R CA 2.185 58.290 56.100 0.008 0.000 1.960 333 R CB -1.447 28.854 30.300 0.002 0.000 0.309 333 R HN 0.552 nan 8.270 nan 0.000 0.719 334 T N -0.554 113.768 114.554 -0.386 0.000 2.964 334 T HA 0.115 4.470 4.350 0.008 0.000 0.250 334 T C 0.215 174.584 174.700 -0.551 0.000 0.982 334 T CA 1.056 62.972 62.100 -0.306 0.000 0.959 334 T CB 0.567 69.374 68.868 -0.103 0.000 1.141 334 T HN 0.616 nan 8.240 nan 0.000 0.494 335 T N -0.647 113.472 114.554 -0.725 0.000 2.838 335 T HA 0.624 4.979 4.350 0.008 0.000 0.292 335 T C -1.860 172.720 174.700 -0.201 0.000 1.113 335 T CA -0.926 60.966 62.100 -0.346 0.000 1.008 335 T CB 1.985 70.803 68.868 -0.082 0.000 1.259 335 T HN -0.186 nan 8.240 nan 0.000 0.520 336 D N 0.359 120.810 120.400 0.085 0.000 2.175 336 D HA 0.621 5.266 4.640 0.008 0.000 0.248 336 D C -0.781 175.624 176.300 0.176 0.000 1.047 336 D CA -0.268 53.831 54.000 0.166 0.000 0.883 336 D CB 1.992 42.891 40.800 0.165 0.000 1.180 336 D HN 0.447 nan 8.370 nan 0.000 0.438 337 V N 1.720 121.787 119.914 0.256 0.000 2.612 337 V HA 0.167 4.292 4.120 0.008 0.000 0.301 337 V C 0.090 176.372 176.094 0.312 0.000 1.059 337 V CA -0.755 61.703 62.300 0.262 0.000 0.886 337 V CB 2.133 34.124 31.823 0.281 0.000 1.007 337 V HN 0.509 nan 8.190 nan 0.000 0.426 338 T N 3.945 118.615 114.554 0.195 0.000 2.916 338 T HA 0.525 4.880 4.350 0.008 0.000 0.303 338 T C 0.467 175.259 174.700 0.154 0.000 1.025 338 T CA 0.462 62.663 62.100 0.167 0.000 1.142 338 T CB 0.937 69.841 68.868 0.060 0.000 0.947 338 T HN 1.020 nan 8.240 nan 0.000 0.544 339 G N 1.374 110.308 108.800 0.223 0.000 2.619 339 G HA2 0.621 4.586 3.960 0.008 0.000 0.296 339 G HA3 0.621 4.586 3.960 0.008 0.000 0.296 339 G C -0.461 174.442 174.900 0.005 0.000 1.334 339 G CA -0.873 44.233 45.100 0.010 0.000 0.934 339 G HN 0.756 nan 8.290 nan 0.000 0.476 340 T N -0.917 113.585 114.554 -0.087 0.000 2.799 340 T HA 0.606 4.961 4.350 0.008 0.000 0.286 340 T C 0.322 174.981 174.700 -0.067 0.000 0.973 340 T CA -0.607 61.460 62.100 -0.056 0.000 1.035 340 T CB 0.924 69.761 68.868 -0.051 0.000 0.932 340 T HN 0.872 nan 8.240 nan 0.000 0.469 341 I N 0.084 120.663 120.570 0.015 0.000 2.385 341 I HA 0.665 4.840 4.170 0.008 0.000 0.294 341 I C -0.345 175.817 176.117 0.075 0.000 0.988 341 I CA -0.835 60.500 61.300 0.058 0.000 1.265 341 I CB 1.195 39.300 38.000 0.176 0.000 1.388 341 I HN 0.607 nan 8.210 nan 0.000 0.480 342 E N 6.651 126.875 120.200 0.040 0.000 2.187 342 E HA 0.591 4.945 4.350 0.008 0.000 0.268 342 E C -1.235 175.409 176.600 0.075 0.000 0.896 342 E CA -0.777 55.650 56.400 0.045 0.000 0.766 342 E CB 2.685 32.381 29.700 -0.006 0.000 1.142 342 E HN 0.574 nan 8.360 nan 0.000 0.408 343 L N 3.576 124.853 121.223 0.089 0.000 2.331 343 L HA 0.498 4.843 4.340 0.008 0.000 0.275 343 L C -2.164 174.743 176.870 0.062 0.000 1.022 343 L CA -2.326 52.568 54.840 0.089 0.000 0.812 343 L CB 0.972 43.087 42.059 0.093 0.000 1.257 343 L HN 0.262 nan 8.230 nan 0.000 0.435 344 P HA -0.082 nan 4.420 nan 0.000 0.267 344 P C -0.337 176.988 177.300 0.042 0.000 1.195 344 P CA -0.060 63.069 63.100 0.049 0.000 0.773 344 P CB 0.372 32.103 31.700 0.052 0.000 0.837 345 E N 1.189 121.412 120.200 0.038 0.000 2.558 345 E HA 0.060 4.415 4.350 0.008 0.000 0.255 345 E C 1.394 178.012 176.600 0.031 0.000 0.968 345 E CA 1.804 58.224 56.400 0.033 0.000 0.939 345 E CB 0.025 29.743 29.700 0.030 0.000 0.921 345 E HN 0.732 nan 8.360 nan 0.000 0.477 346 G N 2.772 111.590 108.800 0.031 0.000 2.956 346 G HA2 -0.314 3.650 3.960 0.008 0.000 0.210 346 G HA3 -0.314 3.650 3.960 0.008 0.000 0.210 346 G C 0.182 175.096 174.900 0.024 0.000 1.316 346 G CA -0.119 44.997 45.100 0.026 0.000 0.819 346 G HN 0.538 nan 8.290 nan 0.000 0.544 347 V N 2.915 122.841 119.914 0.019 0.000 2.681 347 V HA 0.298 4.422 4.120 0.008 0.000 0.306 347 V C 1.437 177.536 176.094 0.010 0.000 1.077 347 V CA 2.136 64.437 62.300 0.001 0.000 1.224 347 V CB 0.907 32.733 31.823 0.004 0.000 0.879 347 V HN 0.940 nan 8.190 nan 0.000 0.494 348 E N 3.927 124.117 120.200 -0.018 0.000 2.474 348 E HA 0.293 4.648 4.350 0.008 0.000 0.215 348 E C 0.264 176.811 176.600 -0.088 0.000 0.867 348 E CA -0.154 56.268 56.400 0.036 0.000 1.135 348 E CB 0.790 30.551 29.700 0.103 0.000 1.147 348 E HN 0.750 nan 8.360 nan 0.000 0.534 349 M N 0.113 119.485 119.600 -0.381 0.000 2.414 349 M HA 0.537 5.021 4.480 0.008 0.000 0.287 349 M C -1.771 174.090 176.300 -0.731 0.000 1.181 349 M CA -1.146 53.556 55.300 -0.997 0.000 0.933 349 M CB 2.622 34.277 32.600 -1.574 0.000 1.732 349 M HN -0.214 nan 8.290 nan 0.000 0.486 350 V N 3.855 123.173 119.914 -0.993 0.000 2.398 350 V HA 0.508 4.633 4.120 0.008 0.000 0.286 350 V C 0.264 175.849 176.094 -0.850 0.000 1.026 350 V CA -0.566 61.193 62.300 -0.901 0.000 0.868 350 V CB 1.652 32.773 31.823 -1.170 0.000 0.982 350 V HN 0.878 nan 8.190 nan 0.000 0.443 351 M N 5.499 124.815 119.600 -0.474 0.000 2.288 351 M HA 0.419 4.903 4.480 0.008 0.000 0.334 351 M C -2.599 173.551 176.300 -0.251 0.000 1.150 351 M CA -2.025 53.087 55.300 -0.314 0.000 1.118 351 M CB 1.000 33.487 32.600 -0.189 0.000 1.501 351 M HN 0.255 nan 8.290 nan 0.000 0.462 352 P HA 0.267 nan 4.420 nan 0.000 0.276 352 P C 0.521 177.753 177.300 -0.112 0.000 1.253 352 P CA 0.558 63.581 63.100 -0.129 0.000 0.766 352 P CB 0.549 32.209 31.700 -0.066 0.000 0.845 353 G N 1.802 110.512 108.800 -0.150 0.000 2.192 353 G HA2 -0.130 3.835 3.960 0.008 0.000 0.193 353 G HA3 -0.130 3.835 3.960 0.008 0.000 0.193 353 G C -0.198 174.761 174.900 0.099 0.000 0.999 353 G CA -0.483 44.607 45.100 -0.016 0.000 0.659 353 G HN 0.457 nan 8.290 nan 0.000 0.503 354 D N 0.790 121.202 120.400 0.019 0.000 2.326 354 D HA 0.533 5.178 4.640 0.008 0.000 0.248 354 D C -0.196 176.197 176.300 0.155 0.000 1.001 354 D CA -0.340 53.701 54.000 0.069 0.000 0.961 354 D CB 1.218 41.999 40.800 -0.030 0.000 1.183 354 D HN 0.369 nan 8.370 nan 0.000 0.502 355 N N 0.701 119.497 118.700 0.159 0.000 2.269 355 N HA 0.565 5.310 4.740 0.008 0.000 0.304 355 N C -0.695 174.887 175.510 0.120 0.000 1.072 355 N CA -0.608 52.551 53.050 0.181 0.000 0.802 355 N CB 2.390 40.966 38.487 0.149 0.000 1.348 355 N HN 0.507 nan 8.380 nan 0.000 0.484 356 I N -3.045 117.606 120.570 0.135 0.000 2.722 356 I HA 0.426 4.601 4.170 0.008 0.000 0.292 356 I C -0.734 175.469 176.117 0.143 0.000 1.267 356 I CA -1.120 60.250 61.300 0.117 0.000 1.036 356 I CB 2.405 40.463 38.000 0.097 0.000 1.281 356 I HN 0.483 nan 8.210 nan 0.000 0.423 357 K N 7.377 127.850 120.400 0.123 0.000 2.412 357 K HA 0.512 4.837 4.320 0.008 0.000 0.284 357 K C -0.764 175.917 176.600 0.134 0.000 1.046 357 K CA -0.092 56.274 56.287 0.132 0.000 0.999 357 K CB 0.632 33.197 32.500 0.107 0.000 0.941 357 K HN 0.835 nan 8.250 nan 0.000 0.474 358 M N 2.202 121.900 119.600 0.163 0.000 2.326 358 M HA 0.308 4.792 4.480 0.008 0.000 0.292 358 M C -1.485 174.849 176.300 0.056 0.000 1.081 358 M CA -1.026 54.356 55.300 0.136 0.000 0.919 358 M CB 2.126 34.850 32.600 0.206 0.000 1.634 358 M HN 0.114 nan 8.290 nan 0.000 0.451 359 V N 4.191 124.092 119.914 -0.022 0.000 2.405 359 V HA 0.340 4.464 4.120 0.008 0.000 0.264 359 V C -0.010 175.907 176.094 -0.295 0.000 1.048 359 V CA -0.405 61.794 62.300 -0.169 0.000 0.966 359 V CB 0.773 32.530 31.823 -0.111 0.000 1.015 359 V HN 0.749 nan 8.190 nan 0.000 0.477 360 V N 4.477 123.988 119.914 -0.671 0.000 2.713 360 V HA 0.550 4.674 4.120 0.008 0.000 0.307 360 V C 0.315 175.952 176.094 -0.763 0.000 1.052 360 V CA -0.383 61.457 62.300 -0.766 0.000 0.967 360 V CB 2.190 33.328 31.823 -1.141 0.000 1.019 360 V HN 0.874 nan 8.190 nan 0.000 0.459 361 T N 5.127 119.402 114.554 -0.464 0.000 2.930 361 T HA 0.549 4.904 4.350 0.008 0.000 0.313 361 T C -0.451 174.120 174.700 -0.215 0.000 1.019 361 T CA -0.315 61.608 62.100 -0.296 0.000 1.004 361 T CB 0.571 69.330 68.868 -0.182 0.000 0.987 361 T HN 0.348 nan 8.240 nan 0.000 0.456 362 L N 3.617 124.741 121.223 -0.165 0.000 2.421 362 L HA 0.535 4.879 4.340 0.008 0.000 0.263 362 L C 2.037 178.856 176.870 -0.085 0.000 1.122 362 L CA -0.921 53.864 54.840 -0.092 0.000 0.804 362 L CB 0.734 42.772 42.059 -0.035 0.000 1.150 362 L HN 0.665 nan 8.230 nan 0.000 0.457 363 I N -2.519 117.991 120.570 -0.099 0.000 2.406 363 I HA 0.011 4.186 4.170 0.008 0.000 0.249 363 I C 0.806 176.757 176.117 -0.277 0.000 1.122 363 I CA 0.858 62.033 61.300 -0.209 0.000 1.431 363 I CB -0.181 37.652 38.000 -0.278 0.000 1.087 363 I HN 0.477 nan 8.210 nan 0.000 0.424 364 H N 2.039 121.096 119.070 -0.020 0.000 2.676 364 H HA 0.534 5.096 4.556 0.009 0.000 0.352 364 H C -2.365 172.931 175.328 -0.053 0.000 1.193 364 H CA -2.184 53.844 56.048 -0.032 0.000 1.243 364 H CB 1.320 31.068 29.762 -0.024 0.000 1.751 364 H HN 0.039 nan 8.280 nan 0.000 0.567 365 P HA 0.248 nan 4.420 nan 0.000 0.281 365 P C -0.621 176.639 177.300 -0.067 0.000 1.249 365 P CA -0.294 62.796 63.100 -0.016 0.000 0.810 365 P CB 1.574 33.250 31.700 -0.039 0.000 1.008 366 I N 1.059 121.550 120.570 -0.131 0.000 2.569 366 I HA 0.263 4.438 4.170 0.008 0.000 0.290 366 I C 0.123 176.120 176.117 -0.200 0.000 1.088 366 I CA -1.220 59.950 61.300 -0.216 0.000 1.047 366 I CB 1.773 39.514 38.000 -0.432 0.000 1.237 366 I HN 0.403 nan 8.210 nan 0.000 0.421 367 A N 8.588 131.308 122.820 -0.167 0.000 2.545 367 A HA 0.434 4.759 4.320 0.008 0.000 0.253 367 A C 0.065 177.554 177.584 -0.159 0.000 1.074 367 A CA 0.379 52.341 52.037 -0.124 0.000 0.760 367 A CB -0.208 18.726 19.000 -0.110 0.000 1.005 367 A HN 0.738 nan 8.150 nan 0.000 0.506 368 M N 1.147 120.692 119.600 -0.092 0.000 2.682 368 M HA 0.849 5.334 4.480 0.008 0.000 0.272 368 M C -1.576 174.659 176.300 -0.109 0.000 1.232 368 M CA -0.781 54.428 55.300 -0.152 0.000 0.849 368 M CB 2.126 34.537 32.600 -0.315 0.000 1.695 368 M HN 0.415 nan 8.290 nan 0.000 0.481 369 D N -0.091 120.230 120.400 -0.132 0.000 2.655 369 D HA 0.383 5.027 4.640 0.008 0.000 0.229 369 D C -1.706 174.535 176.300 -0.099 0.000 1.229 369 D CA -0.000 53.936 54.000 -0.107 0.000 0.807 369 D CB 2.083 42.846 40.800 -0.062 0.000 1.514 369 D HN 0.718 nan 8.370 nan 0.000 0.444 370 D N 0.817 121.168 120.400 -0.082 0.000 2.506 370 D HA 0.379 5.024 4.640 0.008 0.000 0.234 370 D C 1.381 177.670 176.300 -0.018 0.000 1.143 370 D CA 1.536 55.508 54.000 -0.046 0.000 0.871 370 D CB 0.901 41.680 40.800 -0.036 0.000 1.190 370 D HN 0.728 nan 8.370 nan 0.000 0.459 371 G N 0.394 109.203 108.800 0.014 0.000 2.195 371 G HA2 -0.253 3.712 3.960 0.008 0.000 0.224 371 G HA3 -0.253 3.712 3.960 0.008 0.000 0.224 371 G C 0.180 175.112 174.900 0.054 0.000 0.990 371 G CA 0.074 45.194 45.100 0.032 0.000 0.639 371 G HN 0.512 nan 8.290 nan 0.000 0.514 372 L N 1.792 123.050 121.223 0.058 0.000 2.456 372 L HA 0.703 5.048 4.340 0.008 0.000 0.272 372 L C 0.602 177.605 176.870 0.221 0.000 1.189 372 L CA -0.277 54.630 54.840 0.112 0.000 0.846 372 L CB 0.307 42.415 42.059 0.081 0.000 1.111 372 L HN 0.291 nan 8.230 nan 0.000 0.475 373 R N 4.881 125.503 120.500 0.203 0.000 2.589 373 R HA 0.678 5.023 4.340 0.008 0.000 0.293 373 R C -1.040 175.400 176.300 0.233 0.000 0.963 373 R CA -0.462 55.732 56.100 0.157 0.000 0.905 373 R CB 1.395 31.715 30.300 0.035 0.000 1.144 373 R HN 0.670 nan 8.270 nan 0.000 0.459 374 F N -0.636 119.304 119.950 -0.015 0.000 2.790 374 F HA 0.924 5.455 4.527 0.007 0.000 0.337 374 F C -1.068 174.672 175.800 -0.099 0.000 1.163 374 F CA -1.551 56.313 58.000 -0.227 0.000 0.997 374 F CB 0.958 39.531 39.000 -0.711 0.000 1.437 374 F HN 0.512 nan 8.300 nan 0.000 0.512 375 A N 0.496 123.332 122.820 0.026 0.000 2.430 375 A HA 0.857 5.182 4.320 0.008 0.000 0.300 375 A C -1.418 176.180 177.584 0.024 0.000 1.124 375 A CA -0.899 51.113 52.037 -0.042 0.000 0.766 375 A CB 1.319 20.291 19.000 -0.046 0.000 1.328 375 A HN 0.740 nan 8.150 nan 0.000 0.424 376 I N 0.808 121.317 120.570 -0.101 0.000 2.433 376 I HA 0.536 4.711 4.170 0.008 0.000 0.292 376 I C -0.031 175.945 176.117 -0.234 0.000 1.001 376 I CA -0.420 60.699 61.300 -0.301 0.000 1.119 376 I CB 1.916 39.751 38.000 -0.275 0.000 1.289 376 I HN 0.747 nan 8.210 nan 0.000 0.438 377 R N 4.143 124.480 120.500 -0.271 0.000 2.836 377 R HA 0.652 4.996 4.340 0.008 0.000 0.269 377 R C -1.274 174.946 176.300 -0.134 0.000 1.010 377 R CA -1.012 54.994 56.100 -0.158 0.000 0.930 377 R CB 2.410 32.645 30.300 -0.108 0.000 1.218 377 R HN 0.480 nan 8.270 nan 0.000 0.473 378 E N 0.116 120.270 120.200 -0.077 0.000 2.244 378 E HA 0.282 4.637 4.350 0.008 0.000 0.260 378 E C -0.418 176.160 176.600 -0.036 0.000 0.884 378 E CA -0.297 56.078 56.400 -0.043 0.000 0.777 378 E CB 1.903 31.596 29.700 -0.011 0.000 1.197 378 E HN 0.867 nan 8.360 nan 0.000 0.416 379 G N 2.576 111.360 108.800 -0.026 0.000 2.356 379 G HA2 -0.275 3.690 3.960 0.008 0.000 0.296 379 G HA3 -0.275 3.690 3.960 0.008 0.000 0.296 379 G C 0.905 175.790 174.900 -0.024 0.000 1.022 379 G CA 0.708 45.797 45.100 -0.019 0.000 0.961 379 G HN 1.181 nan 8.290 nan 0.000 0.510 380 G N -1.552 107.231 108.800 -0.028 0.000 2.189 380 G HA2 -0.250 3.715 3.960 0.008 0.000 0.267 380 G HA3 -0.250 3.715 3.960 0.008 0.000 0.267 380 G C 0.499 175.363 174.900 -0.060 0.000 0.975 380 G CA 1.294 46.373 45.100 -0.036 0.000 0.644 380 G HN 1.337 nan 8.290 nan 0.000 0.537 381 R N 0.966 121.431 120.500 -0.058 0.000 2.368 381 R HA 0.604 4.948 4.340 0.008 0.000 0.302 381 R C 0.299 176.554 176.300 -0.077 0.000 1.002 381 R CA 0.086 56.147 56.100 -0.064 0.000 0.929 381 R CB 0.606 30.875 30.300 -0.053 0.000 1.073 381 R HN 0.073 nan 8.270 nan 0.000 0.464 382 T N 3.833 118.337 114.554 -0.083 0.000 2.814 382 T HA 0.188 4.543 4.350 0.008 0.000 0.297 382 T C 0.832 175.487 174.700 -0.074 0.000 0.956 382 T CA -0.246 61.800 62.100 -0.090 0.000 1.123 382 T CB 0.882 69.694 68.868 -0.093 0.000 0.902 382 T HN 0.562 nan 8.240 nan 0.000 0.528 383 V N 0.149 120.016 119.914 -0.079 0.000 3.432 383 V HA 0.718 4.842 4.120 0.008 0.000 0.298 383 V C 0.575 176.624 176.094 -0.075 0.000 1.464 383 V CA 0.428 62.691 62.300 -0.061 0.000 1.046 383 V CB -0.107 31.702 31.823 -0.024 0.000 0.887 383 V HN 1.019 nan 8.190 nan 0.000 0.441 384 G N -0.778 107.969 108.800 -0.088 0.000 2.441 384 G HA2 0.807 4.772 3.960 0.008 0.000 0.294 384 G HA3 0.807 4.772 3.960 0.008 0.000 0.294 384 G C -1.521 173.331 174.900 -0.081 0.000 1.393 384 G CA -0.028 45.020 45.100 -0.085 0.000 0.796 384 G HN 1.233 nan 8.290 nan 0.000 0.494 385 A N -1.450 121.324 122.820 -0.077 0.000 2.594 385 A HA 1.040 5.365 4.320 0.008 0.000 0.295 385 A C -0.080 177.277 177.584 -0.379 0.000 1.071 385 A CA 0.246 52.156 52.037 -0.212 0.000 0.685 385 A CB 1.745 20.686 19.000 -0.099 0.000 1.285 385 A HN 2.362 nan 8.150 nan 0.000 0.405 386 G N -1.204 107.038 108.800 -0.930 0.000 2.687 386 G HA2 0.729 4.693 3.960 0.008 0.000 0.291 386 G HA3 0.729 4.693 3.960 0.008 0.000 0.291 386 G C -1.743 172.784 174.900 -0.623 0.000 1.420 386 G CA -0.048 44.498 45.100 -0.923 0.000 0.796 386 G HN 1.938 nan 8.290 nan 0.000 0.485 387 V N 0.163 120.049 119.914 -0.047 0.000 2.623 387 V HA 0.563 4.688 4.120 0.008 0.000 0.304 387 V C -0.546 175.754 176.094 0.343 0.000 1.054 387 V CA -0.682 61.715 62.300 0.161 0.000 0.882 387 V CB 1.668 33.537 31.823 0.076 0.000 1.002 387 V HN 0.716 nan 8.190 nan 0.000 0.424 388 V N 7.938 128.046 119.914 0.325 0.000 2.425 388 V HA 0.224 4.349 4.120 0.008 0.000 0.276 388 V C 1.481 177.659 176.094 0.141 0.000 1.017 388 V CA 1.109 63.516 62.300 0.178 0.000 1.062 388 V CB 0.453 32.205 31.823 -0.118 0.000 0.997 388 V HN 1.160 nan 8.190 nan 0.000 0.476 389 A N 5.452 128.384 122.820 0.186 0.000 1.874 389 A HA 0.101 4.426 4.320 0.008 0.000 0.214 389 A C 1.104 178.733 177.584 0.076 0.000 1.189 389 A CA 0.940 53.051 52.037 0.122 0.000 0.615 389 A CB 0.154 19.238 19.000 0.139 0.000 0.830 389 A HN 0.663 nan 8.150 nan 0.000 0.443 390 K N -0.689 119.765 120.400 0.089 0.000 2.543 390 K HA 0.517 4.842 4.320 0.008 0.000 0.255 390 K C -1.898 174.721 176.600 0.031 0.000 0.934 390 K CA -0.550 55.760 56.287 0.037 0.000 0.810 390 K CB 2.186 34.708 32.500 0.037 0.000 1.315 390 K HN 0.005 nan 8.250 nan 0.000 0.433 391 V N 5.981 125.859 119.914 -0.059 0.000 2.567 391 V HA 0.285 4.409 4.120 0.008 0.000 0.289 391 V C 0.794 176.824 176.094 -0.105 0.000 1.049 391 V CA -0.307 61.906 62.300 -0.145 0.000 0.969 391 V CB 1.317 32.886 31.823 -0.423 0.000 0.995 391 V HN 0.783 nan 8.190 nan 0.000 0.471 392 L N 3.122 124.312 121.223 -0.055 0.000 2.924 392 L HA 0.482 4.827 4.340 0.008 0.000 0.172 392 L C 1.611 178.525 176.870 0.074 0.000 1.292 392 L CA 0.634 55.475 54.840 0.002 0.000 0.870 392 L CB -0.618 41.443 42.059 0.003 0.000 1.305 392 L HN 0.764 nan 8.230 nan 0.000 0.535 393 G N 0.000 108.860 108.800 0.100 0.000 5.446 393 G HA2 0.000 3.965 3.960 0.008 0.000 0.244 393 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 393 G CA 0.000 45.183 45.100 0.138 0.000 0.502 393 G HN 0.000 nan 8.290 nan 0.000 0.925