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 1brr_1_A DATA FIRST_RESID 3 DATA SEQUENCE QITGRPEWIW LALGTALMGL GTLYFLVKGM GVSDPDAKKF YAITTLVPAI DATA SEQUENCE AFTMYLSMLL GYGLTMVPFG GEQNPIYWAR YADWLFTTPL LLLDLALLVD DATA SEQUENCE ADQGTILALV GADGIMIGTG LVGALTKVYS YRFVWWAIST AAMLYILYVL DATA SEQUENCE FFGFTSKAES MRPEVASTFK VLRNVTVVLW SAYPVVWLIG SEGAGIVPLN DATA SEQUENCE IETLLFMVLD VSAKVGFGLI LLRSRAIFGE 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.984 176.000 -0.027 0.000 1.003 3 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 3 Q CB 0.000 28.720 28.738 -0.031 0.000 1.108 4 I N 0.654 121.212 120.570 -0.021 0.000 2.052 4 I HA -0.322 3.835 4.170 -0.023 0.000 0.235 4 I C 2.141 178.254 176.117 -0.007 0.000 1.046 4 I CA 4.048 65.343 61.300 -0.009 0.000 1.308 4 I CB -0.119 37.880 38.000 -0.002 0.000 1.031 4 I HN 1.116 nan 8.210 nan 0.000 0.395 5 T N -1.763 112.781 114.554 -0.016 0.000 12.353 5 T HA -0.320 4.017 4.350 -0.023 0.000 0.419 5 T C 0.934 175.647 174.700 0.021 0.000 1.442 5 T CA 1.216 63.296 62.100 -0.034 0.000 2.386 5 T CB -2.758 66.049 68.868 -0.101 0.000 2.853 5 T HN 0.889 nan 8.240 nan 0.000 0.824 6 G N 1.004 109.833 108.800 0.047 0.000 2.741 6 G HA2 0.630 4.576 3.960 -0.023 0.000 0.336 6 G HA3 0.630 4.576 3.960 -0.023 0.000 0.336 6 G C 0.264 175.247 174.900 0.138 0.000 1.022 6 G CA 0.170 45.366 45.100 0.159 0.000 1.193 6 G HN 0.667 nan 8.290 nan 0.000 0.455 7 R N 2.079 122.673 120.500 0.157 0.000 3.359 7 R HA 0.186 4.513 4.340 -0.023 0.000 0.098 7 R C -1.191 175.242 176.300 0.223 0.000 0.779 7 R CA 0.375 56.559 56.100 0.139 0.000 1.967 7 R CB -0.461 29.876 30.300 0.061 0.000 1.617 7 R HN 0.381 nan 8.270 nan 0.000 0.469 8 P HA -0.062 nan 4.420 nan 0.000 0.214 8 P C 0.368 177.702 177.300 0.057 0.000 1.162 8 P CA 1.229 64.417 63.100 0.146 0.000 0.874 8 P CB -0.010 31.756 31.700 0.109 0.000 0.784 9 E N 0.695 120.947 120.200 0.087 0.000 2.526 9 E HA -0.153 4.183 4.350 -0.023 0.000 0.198 9 E C 1.597 178.138 176.600 -0.098 0.000 1.091 9 E CA 0.352 56.761 56.400 0.015 0.000 0.880 9 E CB -1.423 28.430 29.700 0.255 0.000 0.873 9 E HN 0.557 nan 8.360 nan 0.000 0.527 10 W N 1.166 122.401 121.300 -0.107 0.000 2.338 10 W HA -0.198 4.447 4.660 -0.025 0.000 0.304 10 W C 1.710 178.151 176.519 -0.130 0.000 1.212 10 W CA 0.771 58.066 57.345 -0.084 0.000 1.264 10 W CB -1.152 28.264 29.460 -0.074 0.000 1.142 10 W HN 0.111 nan 8.180 nan 0.000 0.512 11 I N 0.409 119.868 120.570 -1.852 0.000 2.226 11 I HA -0.268 3.888 4.170 -0.023 0.000 0.245 11 I C 2.436 178.099 176.117 -0.756 0.000 1.100 11 I CA 2.322 62.525 61.300 -1.828 0.000 1.374 11 I CB -0.526 36.354 38.000 -1.866 0.000 1.057 11 I HN -0.012 nan 8.210 nan 0.000 0.413 12 W N 0.673 121.757 121.300 -0.360 0.000 2.379 12 W HA -0.158 4.488 4.660 -0.024 0.000 0.307 12 W C 2.470 178.947 176.519 -0.070 0.000 1.200 12 W CA 0.169 57.414 57.345 -0.167 0.000 1.297 12 W CB -0.531 28.873 29.460 -0.094 0.000 1.140 12 W HN 0.071 nan 8.180 nan 0.000 0.507 13 L N 0.376 121.701 121.223 0.170 0.000 2.042 13 L HA -0.227 4.099 4.340 -0.023 0.000 0.210 13 L C 2.695 179.666 176.870 0.168 0.000 1.076 13 L CA 1.399 56.357 54.840 0.197 0.000 0.749 13 L CB -1.118 40.972 42.059 0.052 0.000 0.893 13 L HN 0.038 nan 8.230 nan 0.000 0.432 14 A N -0.462 122.387 122.820 0.048 0.000 1.929 14 A HA -0.166 4.141 4.320 -0.023 0.000 0.216 14 A C 2.161 179.749 177.584 0.007 0.000 1.176 14 A CA 1.227 53.294 52.037 0.050 0.000 0.628 14 A CB -0.525 18.519 19.000 0.072 0.000 0.816 14 A HN 0.298 nan 8.150 nan 0.000 0.444 15 L N 0.147 121.350 121.223 -0.032 0.000 2.093 15 L HA 0.038 4.365 4.340 -0.023 0.000 0.208 15 L C 2.362 179.200 176.870 -0.053 0.000 1.085 15 L CA 2.129 56.959 54.840 -0.017 0.000 0.755 15 L CB -1.124 40.959 42.059 0.040 0.000 0.904 15 L HN 0.298 nan 8.230 nan 0.000 0.435 16 G N -1.960 106.791 108.800 -0.082 0.000 2.422 16 G HA2 -0.233 3.713 3.960 -0.023 0.000 0.218 16 G HA3 -0.233 3.713 3.960 -0.023 0.000 0.218 16 G C 1.414 176.016 174.900 -0.498 0.000 1.146 16 G CA 1.153 45.995 45.100 -0.431 0.000 0.769 16 G HN 0.427 nan 8.290 nan 0.000 0.547 17 T N 1.485 115.936 114.554 -0.171 0.000 2.867 17 T HA 0.116 4.453 4.350 -0.023 0.000 0.268 17 T C 2.780 177.531 174.700 0.085 0.000 1.057 17 T CA 1.255 63.340 62.100 -0.025 0.000 1.136 17 T CB -0.223 68.656 68.868 0.018 0.000 0.874 17 T HN 0.369 nan 8.240 nan 0.000 0.466 18 A N 1.637 124.476 122.820 0.032 0.000 1.841 18 A HA 0.039 4.346 4.320 -0.023 0.000 0.214 18 A C 2.289 179.875 177.584 0.004 0.000 1.195 18 A CA 1.156 53.221 52.037 0.046 0.000 0.611 18 A CB -0.940 18.072 19.000 0.020 0.000 0.835 18 A HN 0.443 nan 8.150 nan 0.000 0.443 19 L N -0.918 120.273 121.223 -0.054 0.000 2.042 19 L HA -0.224 4.102 4.340 -0.023 0.000 0.210 19 L C 2.784 179.602 176.870 -0.087 0.000 1.076 19 L CA 1.193 55.983 54.840 -0.083 0.000 0.749 19 L CB -0.540 41.457 42.059 -0.103 0.000 0.893 19 L HN 0.347 nan 8.230 nan 0.000 0.432 20 M N -0.470 119.085 119.600 -0.075 0.000 2.229 20 M HA -0.075 4.391 4.480 -0.023 0.000 0.264 20 M C 2.294 178.618 176.300 0.040 0.000 1.063 20 M CA 1.635 56.927 55.300 -0.014 0.000 1.114 20 M CB -1.533 31.071 32.600 0.005 0.000 1.387 20 M HN 0.319 nan 8.290 nan 0.000 0.420 21 G N 0.094 108.945 108.800 0.085 0.000 2.404 21 G HA2 -0.077 3.869 3.960 -0.023 0.000 0.213 21 G HA3 -0.077 3.869 3.960 -0.023 0.000 0.213 21 G C 1.658 176.472 174.900 -0.143 0.000 1.189 21 G CA 0.141 45.178 45.100 -0.105 0.000 0.796 21 G HN 0.380 nan 8.290 nan 0.000 0.532 22 L N 0.918 122.089 121.223 -0.087 0.000 2.046 22 L HA 0.026 4.353 4.340 -0.023 0.000 0.208 22 L C 3.165 179.954 176.870 -0.135 0.000 1.077 22 L CA 0.990 55.778 54.840 -0.087 0.000 0.747 22 L CB -0.750 41.267 42.059 -0.071 0.000 0.896 22 L HN 0.320 nan 8.230 nan 0.000 0.432 23 G N -0.758 107.914 108.800 -0.213 0.000 2.450 23 G HA2 -0.234 3.712 3.960 -0.023 0.000 0.220 23 G HA3 -0.234 3.712 3.960 -0.023 0.000 0.220 23 G C 1.586 176.165 174.900 -0.534 0.000 1.130 23 G CA 1.378 46.219 45.100 -0.432 0.000 0.760 23 G HN 0.287 nan 8.290 nan 0.000 0.557 24 T N 1.236 115.648 114.554 -0.236 0.000 2.770 24 T HA 0.043 4.379 4.350 -0.023 0.000 0.258 24 T C 2.325 177.006 174.700 -0.031 0.000 1.039 24 T CA 0.389 62.433 62.100 -0.094 0.000 1.143 24 T CB -0.174 68.657 68.868 -0.063 0.000 0.866 24 T HN -0.019 nan 8.240 nan 0.000 0.428 25 L N 0.502 121.687 121.223 -0.063 0.000 2.081 25 L HA -0.125 4.202 4.340 -0.023 0.000 0.212 25 L C 2.233 179.132 176.870 0.048 0.000 1.080 25 L CA 1.931 56.761 54.840 -0.018 0.000 0.754 25 L CB -1.186 40.850 42.059 -0.038 0.000 0.893 25 L HN 0.362 nan 8.230 nan 0.000 0.433 26 Y N 0.061 120.307 120.300 -0.089 0.000 2.097 26 Y HA -0.288 4.249 4.550 -0.023 0.000 0.282 26 Y C 2.448 178.456 175.900 0.179 0.000 1.152 26 Y CA 1.673 59.760 58.100 -0.023 0.000 1.136 26 Y CB -0.395 37.975 38.460 -0.150 0.000 0.975 26 Y HN 0.041 nan 8.280 nan 0.000 0.498 27 F N -0.449 119.586 119.950 0.142 0.000 2.451 27 F HA -0.111 4.402 4.527 -0.023 0.000 0.299 27 F C 2.103 177.960 175.800 0.094 0.000 1.101 27 F CA 0.584 58.649 58.000 0.108 0.000 1.436 27 F CB -1.073 38.022 39.000 0.158 0.000 1.074 27 F HN 0.175 nan 8.300 nan 0.000 0.553 28 L N -0.978 120.373 121.223 0.213 0.000 2.084 28 L HA -0.037 4.290 4.340 -0.023 0.000 0.202 28 L C 1.634 178.533 176.870 0.048 0.000 1.074 28 L CA 0.557 55.469 54.840 0.119 0.000 0.757 28 L CB -0.220 41.879 42.059 0.067 0.000 0.918 28 L HN -0.246 nan 8.230 nan 0.000 0.444 29 V N 0.078 119.996 119.914 0.007 0.000 3.478 29 V HA -0.073 4.033 4.120 -0.023 0.000 0.323 29 V C 1.427 177.467 176.094 -0.090 0.000 1.241 29 V CA 0.799 63.077 62.300 -0.038 0.000 1.274 29 V CB -0.569 31.235 31.823 -0.032 0.000 1.115 29 V HN 0.369 nan 8.190 nan 0.000 0.424 30 K N 0.236 120.597 120.400 -0.065 0.000 2.548 30 K HA 0.159 4.466 4.320 -0.023 0.000 0.209 30 K C 1.764 178.337 176.600 -0.045 0.000 1.420 30 K CA 0.704 56.946 56.287 -0.074 0.000 0.985 30 K CB 0.712 33.139 32.500 -0.120 0.000 1.249 30 K HN 0.415 nan 8.250 nan 0.000 0.557 31 G N 1.730 110.498 108.800 -0.053 0.000 3.088 31 G HA2 -0.013 3.934 3.960 -0.023 0.000 0.212 31 G HA3 -0.013 3.934 3.960 -0.023 0.000 0.212 31 G C 1.201 175.941 174.900 -0.267 0.000 1.173 31 G CA -0.215 44.657 45.100 -0.380 0.000 0.779 31 G HN 0.028 nan 8.290 nan 0.000 0.540 32 M N 1.595 121.107 119.600 -0.145 0.000 2.471 32 M HA -0.122 4.344 4.480 -0.023 0.000 0.260 32 M C 2.458 178.686 176.300 -0.119 0.000 1.065 32 M CA 1.930 57.169 55.300 -0.103 0.000 1.075 32 M CB -1.675 30.882 32.600 -0.072 0.000 1.258 32 M HN 0.202 nan 8.290 nan 0.000 0.457 33 G N -0.576 108.148 108.800 -0.127 0.000 2.707 33 G HA2 0.108 4.054 3.960 -0.023 0.000 0.192 33 G HA3 0.108 4.054 3.960 -0.023 0.000 0.192 33 G C 0.161 174.974 174.900 -0.145 0.000 1.471 33 G CA 0.855 45.888 45.100 -0.112 0.000 0.865 33 G HN 0.434 nan 8.290 nan 0.000 0.529 34 V N -0.018 119.793 119.914 -0.171 0.000 3.927 34 V HA -0.182 3.924 4.120 -0.023 0.000 0.495 34 V C 1.158 177.190 176.094 -0.105 0.000 0.682 34 V CA 0.855 63.047 62.300 -0.181 0.000 1.978 34 V CB -1.258 30.354 31.823 -0.353 0.000 2.375 34 V HN 0.640 nan 8.190 nan 0.000 0.506 35 S N 1.374 117.036 115.700 -0.063 0.000 2.566 35 S HA 0.060 4.516 4.470 -0.023 0.000 0.234 35 S C 0.657 175.242 174.600 -0.024 0.000 1.075 35 S CA 0.525 58.701 58.200 -0.040 0.000 0.926 35 S CB 0.146 63.328 63.200 -0.029 0.000 0.811 35 S HN 1.028 nan 8.310 nan 0.000 0.518 36 D N 3.914 124.308 120.400 -0.010 0.000 2.451 36 D HA 0.043 4.669 4.640 -0.023 0.000 0.254 36 D C -1.268 175.036 176.300 0.007 0.000 1.204 36 D CA -1.371 52.633 54.000 0.008 0.000 0.896 36 D CB 0.937 41.756 40.800 0.032 0.000 1.136 36 D HN 0.068 nan 8.370 nan 0.000 0.499 37 P HA -0.170 nan 4.420 nan 0.000 0.221 37 P C 0.689 177.969 177.300 -0.034 0.000 1.145 37 P CA 0.915 64.003 63.100 -0.019 0.000 0.795 37 P CB 0.394 32.082 31.700 -0.021 0.000 0.775 38 D N -0.189 120.202 120.400 -0.015 0.000 2.162 38 D HA -0.006 4.621 4.640 -0.023 0.000 0.203 38 D C 1.968 178.265 176.300 -0.006 0.000 0.967 38 D CA 0.979 54.955 54.000 -0.040 0.000 0.840 38 D CB 0.100 40.919 40.800 0.031 0.000 0.972 38 D HN 0.072 nan 8.370 nan 0.000 0.482 39 A N 0.733 123.638 122.820 0.142 0.000 2.067 39 A HA -0.076 4.230 4.320 -0.023 0.000 0.217 39 A C 2.042 179.789 177.584 0.272 0.000 1.156 39 A CA 0.665 52.897 52.037 0.325 0.000 0.683 39 A CB -0.118 19.043 19.000 0.268 0.000 0.808 39 A HN 0.037 nan 8.150 nan 0.000 0.455 40 K N 0.294 120.753 120.400 0.099 0.000 2.026 40 K HA -0.163 4.144 4.320 -0.023 0.000 0.208 40 K C 1.941 178.577 176.600 0.060 0.000 1.048 40 K CA 1.728 58.054 56.287 0.065 0.000 0.929 40 K CB -0.144 32.356 32.500 -0.000 0.000 0.713 40 K HN 0.448 nan 8.250 nan 0.000 0.439 41 K N -0.212 120.140 120.400 -0.080 0.000 2.020 41 K HA -0.173 4.133 4.320 -0.023 0.000 0.212 41 K C 2.035 178.569 176.600 -0.110 0.000 1.050 41 K CA 1.893 58.074 56.287 -0.177 0.000 0.929 41 K CB -0.309 31.946 32.500 -0.410 0.000 0.714 41 K HN 0.063 nan 8.250 nan 0.000 0.443 42 F N -0.136 119.864 119.950 0.083 0.000 2.161 42 F HA -0.190 4.324 4.527 -0.023 0.000 0.300 42 F C 2.218 178.015 175.800 -0.005 0.000 1.089 42 F CA 1.152 59.171 58.000 0.033 0.000 1.282 42 F CB -0.876 38.115 39.000 -0.014 0.000 1.010 42 F HN 0.044 nan 8.300 nan 0.000 0.485 43 Y N -0.341 120.044 120.300 0.140 0.000 2.220 43 Y HA -0.089 4.447 4.550 -0.023 0.000 0.291 43 Y C 2.492 178.431 175.900 0.064 0.000 1.129 43 Y CA 1.099 59.233 58.100 0.058 0.000 1.161 43 Y CB -0.832 37.648 38.460 0.033 0.000 0.997 43 Y HN 0.007 nan 8.280 nan 0.000 0.522 44 A N 0.070 123.015 122.820 0.208 0.000 1.902 44 A HA -0.152 4.154 4.320 -0.023 0.000 0.217 44 A C 2.204 179.864 177.584 0.127 0.000 1.181 44 A CA 1.716 53.835 52.037 0.137 0.000 0.623 44 A CB -0.948 18.102 19.000 0.083 0.000 0.818 44 A HN 0.461 nan 8.150 nan 0.000 0.443 45 I N -0.489 120.156 120.570 0.124 0.000 2.163 45 I HA -0.192 3.964 4.170 -0.023 0.000 0.240 45 I C 2.361 178.576 176.117 0.163 0.000 1.081 45 I CA 1.771 63.154 61.300 0.139 0.000 1.353 45 I CB -0.776 37.319 38.000 0.159 0.000 1.054 45 I HN 0.230 nan 8.210 nan 0.000 0.407 46 T N -0.140 114.505 114.554 0.151 0.000 3.007 46 T HA -0.104 4.232 4.350 -0.023 0.000 0.270 46 T C 1.745 176.574 174.700 0.214 0.000 1.107 46 T CA 1.533 63.712 62.100 0.133 0.000 1.118 46 T CB -0.243 68.584 68.868 -0.070 0.000 0.889 46 T HN 0.382 nan 8.240 nan 0.000 0.506 47 T N 1.615 116.301 114.554 0.219 0.000 3.010 47 T HA 0.257 4.594 4.350 -0.023 0.000 0.252 47 T C 1.958 176.796 174.700 0.230 0.000 1.047 47 T CA 0.201 62.483 62.100 0.303 0.000 1.140 47 T CB -0.157 68.872 68.868 0.268 0.000 0.885 47 T HN 0.226 nan 8.240 nan 0.000 0.464 48 L N 1.168 122.498 121.223 0.178 0.000 2.046 48 L HA -0.106 4.221 4.340 -0.023 0.000 0.208 48 L C 2.603 179.573 176.870 0.167 0.000 1.077 48 L CA 0.880 55.809 54.840 0.147 0.000 0.747 48 L CB -0.692 41.437 42.059 0.117 0.000 0.896 48 L HN 0.141 nan 8.230 nan 0.000 0.432 49 V N 0.223 120.248 119.914 0.185 0.000 2.250 49 V HA -0.235 3.872 4.120 -0.023 0.000 0.250 49 V C -0.208 176.003 176.094 0.195 0.000 1.060 49 V CA 2.294 64.705 62.300 0.185 0.000 1.030 49 V CB -1.777 30.152 31.823 0.176 0.000 0.643 49 V HN 0.372 nan 8.190 nan 0.000 0.445 50 P HA -0.019 nan 4.420 nan 0.000 0.218 50 P C 1.686 179.095 177.300 0.181 0.000 1.152 50 P CA 1.689 64.894 63.100 0.174 0.000 0.826 50 P CB -0.140 31.645 31.700 0.141 0.000 0.790 51 A N -0.352 122.570 122.820 0.171 0.000 1.902 51 A HA -0.177 4.130 4.320 -0.023 0.000 0.217 51 A C 2.197 179.922 177.584 0.234 0.000 1.181 51 A CA 1.430 53.570 52.037 0.172 0.000 0.623 51 A CB -1.658 17.414 19.000 0.120 0.000 0.818 51 A HN 0.090 nan 8.150 nan 0.000 0.443 52 I N -0.299 120.387 120.570 0.195 0.000 2.226 52 I HA -0.283 3.874 4.170 -0.023 0.000 0.245 52 I C 2.918 179.159 176.117 0.207 0.000 1.100 52 I CA 1.098 62.511 61.300 0.187 0.000 1.374 52 I CB -0.300 37.810 38.000 0.183 0.000 1.057 52 I HN 0.367 nan 8.210 nan 0.000 0.413 53 A N 0.419 123.374 122.820 0.226 0.000 2.015 53 A HA -0.232 4.074 4.320 -0.023 0.000 0.219 53 A C 2.175 179.929 177.584 0.284 0.000 1.163 53 A CA 1.133 53.323 52.037 0.255 0.000 0.646 53 A CB -0.826 18.329 19.000 0.258 0.000 0.806 53 A HN 0.485 nan 8.150 nan 0.000 0.448 54 F N 1.272 121.291 119.950 0.115 0.000 2.075 54 F HA -0.147 4.368 4.527 -0.020 0.000 0.297 54 F C 2.389 178.253 175.800 0.107 0.000 1.113 54 F CA 2.371 60.424 58.000 0.088 0.000 1.218 54 F CB -0.834 38.196 39.000 0.049 0.000 0.984 54 F HN 0.178 nan 8.300 nan 0.000 0.472 55 T N 1.445 116.048 114.554 0.081 0.000 2.665 55 T HA -0.223 4.113 4.350 -0.023 0.000 0.268 55 T C 2.004 176.650 174.700 -0.091 0.000 1.035 55 T CA 1.958 64.034 62.100 -0.040 0.000 1.151 55 T CB -0.255 68.684 68.868 0.118 0.000 0.862 55 T HN 0.182 nan 8.240 nan 0.000 0.438 56 M N -0.377 119.213 119.600 -0.017 0.000 2.175 56 M HA 0.026 4.492 4.480 -0.023 0.000 0.264 56 M C 1.997 178.186 176.300 -0.186 0.000 1.063 56 M CA 1.331 56.572 55.300 -0.100 0.000 1.119 56 M CB -1.089 31.445 32.600 -0.110 0.000 1.377 56 M HN 0.314 nan 8.290 nan 0.000 0.415 57 Y N 0.213 120.391 120.300 -0.204 0.000 2.200 57 Y HA -0.216 4.322 4.550 -0.019 0.000 0.290 57 Y C 2.329 178.096 175.900 -0.223 0.000 1.137 57 Y CA 1.184 59.160 58.100 -0.207 0.000 1.163 57 Y CB -0.456 37.918 38.460 -0.145 0.000 0.988 57 Y HN 0.090 nan 8.280 nan 0.000 0.518 58 L N -0.052 121.072 121.223 -0.165 0.000 2.012 58 L HA -0.256 4.070 4.340 -0.023 0.000 0.210 58 L C 2.592 179.398 176.870 -0.107 0.000 1.073 58 L CA 2.318 57.031 54.840 -0.211 0.000 0.748 58 L CB -1.139 40.664 42.059 -0.426 0.000 0.891 58 L HN 0.304 nan 8.230 nan 0.000 0.431 59 S N -1.226 114.415 115.700 -0.100 0.000 2.383 59 S HA -0.267 4.189 4.470 -0.023 0.000 0.229 59 S C 1.975 176.573 174.600 -0.003 0.000 1.030 59 S CA 1.716 59.916 58.200 0.000 0.000 1.002 59 S CB -0.698 62.533 63.200 0.052 0.000 0.829 59 S HN 0.535 nan 8.310 nan 0.000 0.467 60 M N 0.453 119.978 119.600 -0.124 0.000 2.132 60 M HA 0.055 4.521 4.480 -0.023 0.000 0.263 60 M C 2.352 178.655 176.300 0.005 0.000 1.065 60 M CA 1.259 56.489 55.300 -0.117 0.000 1.122 60 M CB -0.629 31.699 32.600 -0.454 0.000 1.365 60 M HN 0.420 nan 8.290 nan 0.000 0.411 61 L N 0.929 122.145 121.223 -0.012 0.000 2.093 61 L HA -0.085 4.242 4.340 -0.023 0.000 0.208 61 L C 1.735 178.656 176.870 0.085 0.000 1.085 61 L CA 1.755 56.635 54.840 0.067 0.000 0.755 61 L CB -0.409 41.695 42.059 0.076 0.000 0.904 61 L HN 0.252 nan 8.230 nan 0.000 0.435 62 L N -0.553 120.708 121.223 0.063 0.000 2.627 62 L HA 0.279 4.606 4.340 -0.023 0.000 0.232 62 L C 1.725 178.661 176.870 0.109 0.000 1.150 62 L CA 0.498 55.381 54.840 0.072 0.000 0.917 62 L CB -0.879 41.210 42.059 0.050 0.000 1.104 62 L HN 0.555 nan 8.230 nan 0.000 0.445 63 G N -0.134 108.742 108.800 0.127 0.000 2.347 63 G HA2 -0.474 3.473 3.960 -0.023 0.000 0.247 63 G HA3 -0.474 3.473 3.960 -0.023 0.000 0.247 63 G C 0.844 175.838 174.900 0.156 0.000 1.037 63 G CA 0.729 45.910 45.100 0.136 0.000 0.622 63 G HN 0.355 nan 8.290 nan 0.000 0.521 64 Y N 1.715 122.056 120.300 0.068 0.000 2.151 64 Y HA 0.040 4.581 4.550 -0.015 0.000 0.284 64 Y C 2.485 178.491 175.900 0.176 0.000 1.166 64 Y CA 2.723 60.897 58.100 0.123 0.000 1.163 64 Y CB -0.526 38.001 38.460 0.111 0.000 0.974 64 Y HN 0.372 nan 8.280 nan 0.000 0.511 65 G N 0.516 109.307 108.800 -0.015 0.000 3.374 65 G HA2 0.199 4.146 3.960 -0.023 0.000 0.252 65 G HA3 0.199 4.146 3.960 -0.023 0.000 0.252 65 G C -0.324 174.332 174.900 -0.406 0.000 1.326 65 G CA -0.234 44.547 45.100 -0.531 0.000 1.133 65 G HN 0.283 nan 8.290 nan 0.000 0.528 66 L N -0.320 120.842 121.223 -0.101 0.000 2.370 66 L HA 0.795 5.122 4.340 -0.023 0.000 0.266 66 L C -0.818 176.061 176.870 0.015 0.000 1.002 66 L CA -0.556 54.177 54.840 -0.178 0.000 0.818 66 L CB 2.804 44.730 42.059 -0.222 0.000 1.325 66 L HN 0.051 nan 8.230 nan 0.000 0.418 67 T N 3.139 117.691 114.554 -0.004 0.000 2.894 67 T HA 0.490 4.826 4.350 -0.023 0.000 0.309 67 T C -1.220 173.464 174.700 -0.026 0.000 1.208 67 T CA -0.538 61.590 62.100 0.046 0.000 1.016 67 T CB 1.574 70.532 68.868 0.149 0.000 1.192 67 T HN 0.448 nan 8.240 nan 0.000 0.491 68 M N 3.701 123.282 119.600 -0.031 0.000 2.113 68 M HA 0.570 5.037 4.480 -0.023 0.000 0.352 68 M C -1.031 175.260 176.300 -0.015 0.000 1.170 68 M CA -0.465 54.811 55.300 -0.040 0.000 1.053 68 M CB 1.033 33.603 32.600 -0.051 0.000 1.601 68 M HN 0.345 nan 8.290 nan 0.000 0.459 69 V N 7.528 127.448 119.914 0.009 0.000 2.417 69 V HA 0.507 4.613 4.120 -0.023 0.000 0.291 69 V C -2.075 174.045 176.094 0.043 0.000 1.024 69 V CA -1.268 61.074 62.300 0.071 0.000 0.861 69 V CB 1.809 33.741 31.823 0.180 0.000 0.985 69 V HN 0.679 nan 8.190 nan 0.000 0.436 70 P HA 0.250 nan 4.420 nan 0.000 0.232 70 P C -0.998 176.354 177.300 0.088 0.000 1.814 70 P CA -0.054 63.048 63.100 0.004 0.000 1.085 70 P CB -0.408 31.295 31.700 0.004 0.000 1.901 71 F N -0.936 119.011 119.950 -0.005 0.000 2.551 71 F HA 0.763 5.277 4.527 -0.023 0.000 0.316 71 F C 0.562 176.331 175.800 -0.051 0.000 1.089 71 F CA -1.005 57.002 58.000 0.012 0.000 0.915 71 F CB 1.165 40.217 39.000 0.086 0.000 1.186 71 F HN 0.317 nan 8.300 nan 0.000 0.456 72 G N 1.587 110.442 108.800 0.093 0.000 2.353 72 G HA2 0.255 4.201 3.960 -0.023 0.000 0.294 72 G HA3 0.255 4.201 3.960 -0.023 0.000 0.294 72 G C 0.913 175.711 174.900 -0.171 0.000 1.077 72 G CA 0.369 45.408 45.100 -0.101 0.000 1.098 72 G HN 2.568 nan 8.290 nan 0.000 0.511 73 G N -0.684 108.055 108.800 -0.102 0.000 2.296 73 G HA2 0.065 4.011 3.960 -0.023 0.000 0.282 73 G HA3 0.065 4.011 3.960 -0.023 0.000 0.282 73 G C 0.317 175.138 174.900 -0.132 0.000 1.014 73 G CA 1.779 46.821 45.100 -0.098 0.000 0.812 73 G HN 2.335 nan 8.290 nan 0.000 0.508 74 E N -2.105 117.983 120.200 -0.187 0.000 2.422 74 E HA 0.437 4.774 4.350 -0.023 0.000 0.280 74 E C -1.255 175.202 176.600 -0.237 0.000 1.091 74 E CA -1.177 55.103 56.400 -0.200 0.000 0.849 74 E CB 0.426 29.991 29.700 -0.224 0.000 1.353 74 E HN -0.032 nan 8.360 nan 0.000 0.449 75 Q N 1.277 120.968 119.800 -0.182 0.000 2.261 75 Q HA 0.423 4.750 4.340 -0.023 0.000 0.252 75 Q C -0.672 175.205 176.000 -0.205 0.000 0.915 75 Q CA -0.125 55.582 55.803 -0.159 0.000 0.915 75 Q CB 0.947 29.624 28.738 -0.103 0.000 1.204 75 Q HN 0.399 nan 8.270 nan 0.000 0.421 76 N N 3.275 121.855 118.700 -0.200 0.000 2.284 76 N HA 0.344 5.071 4.740 -0.023 0.000 0.300 76 N C -2.589 172.867 175.510 -0.090 0.000 1.047 76 N CA -1.526 51.413 53.050 -0.184 0.000 0.821 76 N CB 2.519 40.834 38.487 -0.286 0.000 1.337 76 N HN 0.184 nan 8.380 nan 0.000 0.482 77 P HA 0.195 nan 4.420 nan 0.000 0.273 77 P C -0.692 176.510 177.300 -0.163 0.000 1.319 77 P CA 0.067 63.071 63.100 -0.160 0.000 0.885 77 P CB 0.356 31.965 31.700 -0.151 0.000 1.015 78 I N 4.931 125.406 120.570 -0.158 0.000 2.406 78 I HA 0.214 4.371 4.170 -0.023 0.000 0.290 78 I C -0.014 176.022 176.117 -0.134 0.000 0.999 78 I CA -1.089 60.177 61.300 -0.057 0.000 1.124 78 I CB 1.290 39.331 38.000 0.069 0.000 1.289 78 I HN 0.250 nan 8.210 nan 0.000 0.441 79 Y N 6.073 126.381 120.300 0.013 0.000 2.676 79 Y HA 0.108 4.651 4.550 -0.012 0.000 0.338 79 Y C 1.226 177.039 175.900 -0.145 0.000 1.057 79 Y CA -0.569 57.429 58.100 -0.171 0.000 1.314 79 Y CB 0.418 38.742 38.460 -0.227 0.000 1.164 79 Y HN 0.615 nan 8.280 nan 0.000 0.509 80 W N 0.608 121.971 121.300 0.103 0.000 2.465 80 W HA -0.029 4.615 4.660 -0.027 0.000 0.268 80 W C 1.189 177.768 176.519 0.100 0.000 1.242 80 W CA 0.929 58.344 57.345 0.118 0.000 1.248 80 W CB -0.961 28.479 29.460 -0.034 0.000 1.118 80 W HN 0.535 nan 8.180 nan 0.000 0.587 81 A N 2.094 124.304 122.820 -1.016 0.000 2.084 81 A HA -0.216 4.091 4.320 -0.023 0.000 0.221 81 A C 2.188 179.424 177.584 -0.580 0.000 1.161 81 A CA 1.785 53.265 52.037 -0.929 0.000 0.653 81 A CB -0.780 17.632 19.000 -0.979 0.000 0.802 81 A HN 0.390 nan 8.150 nan 0.000 0.457 82 R N -1.808 118.256 120.500 -0.727 0.000 2.092 82 R HA -0.139 4.188 4.340 -0.023 0.000 0.231 82 R C 1.813 177.275 176.300 -1.396 0.000 1.119 82 R CA 1.744 57.010 56.100 -1.390 0.000 0.970 82 R CB -0.457 28.654 30.300 -1.981 0.000 0.864 82 R HN 0.713 nan 8.270 nan 0.000 0.440 83 Y N 0.239 120.193 120.300 -0.576 0.000 2.337 83 Y HA 0.024 4.561 4.550 -0.021 0.000 0.293 83 Y C 2.493 178.332 175.900 -0.101 0.000 1.123 83 Y CA 0.661 58.646 58.100 -0.191 0.000 1.201 83 Y CB -0.427 38.017 38.460 -0.027 0.000 1.011 83 Y HN 0.072 nan 8.280 nan 0.000 0.545 84 A N 0.048 122.932 122.820 0.106 0.000 1.898 84 A HA -0.203 4.103 4.320 -0.023 0.000 0.216 84 A C 2.060 179.707 177.584 0.105 0.000 1.181 84 A CA 1.879 54.014 52.037 0.164 0.000 0.620 84 A CB -0.727 18.471 19.000 0.331 0.000 0.819 84 A HN 0.436 nan 8.150 nan 0.000 0.442 85 D N -0.952 119.427 120.400 -0.036 0.000 2.088 85 D HA -0.195 4.431 4.640 -0.023 0.000 0.196 85 D C 1.836 178.208 176.300 0.120 0.000 0.983 85 D CA 1.458 55.468 54.000 0.016 0.000 0.846 85 D CB -0.416 40.255 40.800 -0.215 0.000 0.992 85 D HN 0.492 nan 8.370 nan 0.000 0.448 86 W N 0.972 122.192 121.300 -0.132 0.000 2.305 86 W HA -0.191 4.458 4.660 -0.018 0.000 0.308 86 W C 2.506 178.906 176.519 -0.198 0.000 1.226 86 W CA 0.346 57.560 57.345 -0.218 0.000 1.253 86 W CB -1.649 27.599 29.460 -0.353 0.000 1.146 86 W HN 0.163 nan 8.180 nan 0.000 0.507 87 L N -0.584 120.627 121.223 -0.020 0.000 2.051 87 L HA -0.265 4.062 4.340 -0.023 0.000 0.214 87 L C 2.161 178.839 176.870 -0.319 0.000 1.076 87 L CA 2.136 56.819 54.840 -0.263 0.000 0.758 87 L CB -0.918 40.813 42.059 -0.547 0.000 0.890 87 L HN -0.161 nan 8.230 nan 0.000 0.433 88 F N -2.072 117.937 119.950 0.099 0.000 2.343 88 F HA 0.056 4.569 4.527 -0.024 0.000 0.286 88 F C 2.426 178.277 175.800 0.084 0.000 1.057 88 F CA 1.039 59.092 58.000 0.088 0.000 1.365 88 F CB -1.412 37.642 39.000 0.090 0.000 1.114 88 F HN -0.171 nan 8.300 nan 0.000 0.545 89 T N 0.031 114.751 114.554 0.276 0.000 2.635 89 T HA -0.230 4.106 4.350 -0.023 0.000 0.267 89 T C 2.156 176.908 174.700 0.087 0.000 1.040 89 T CA 2.615 64.823 62.100 0.180 0.000 1.156 89 T CB -0.721 68.259 68.868 0.185 0.000 0.863 89 T HN 0.446 nan 8.240 nan 0.000 0.430 90 T N 0.434 114.988 114.554 -0.000 0.000 2.746 90 T HA -0.071 4.266 4.350 -0.023 0.000 0.267 90 T C -0.686 174.094 174.700 0.132 0.000 1.039 90 T CA 1.025 63.092 62.100 -0.054 0.000 1.142 90 T CB -1.724 66.942 68.868 -0.336 0.000 0.866 90 T HN 0.320 nan 8.240 nan 0.000 0.444 91 P HA 0.082 nan 4.420 nan 0.000 0.220 91 P C 1.550 178.945 177.300 0.159 0.000 1.148 91 P CA 0.695 63.886 63.100 0.151 0.000 0.803 91 P CB -0.241 31.543 31.700 0.140 0.000 0.782 92 L N -1.739 119.576 121.223 0.153 0.000 2.072 92 L HA -0.114 4.213 4.340 -0.023 0.000 0.205 92 L C 2.050 179.008 176.870 0.148 0.000 1.079 92 L CA 0.933 55.864 54.840 0.152 0.000 0.752 92 L CB -0.911 41.238 42.059 0.150 0.000 0.906 92 L HN -0.025 nan 8.230 nan 0.000 0.436 93 L N -0.580 120.698 121.223 0.092 0.000 2.083 93 L HA -0.207 4.119 4.340 -0.023 0.000 0.209 93 L C 2.408 179.347 176.870 0.115 0.000 1.083 93 L CA 1.598 56.418 54.840 -0.033 0.000 0.752 93 L CB -1.167 40.785 42.059 -0.178 0.000 0.899 93 L HN 0.230 nan 8.230 nan 0.000 0.433 94 L N -1.483 119.836 121.223 0.160 0.000 2.217 94 L HA -0.098 4.229 4.340 -0.023 0.000 0.211 94 L C 2.279 179.289 176.870 0.234 0.000 1.107 94 L CA 0.972 55.913 54.840 0.168 0.000 0.783 94 L CB -0.901 41.241 42.059 0.139 0.000 0.919 94 L HN 0.158 nan 8.230 nan 0.000 0.442 95 L N -0.842 120.510 121.223 0.214 0.000 2.109 95 L HA -0.126 4.200 4.340 -0.023 0.000 0.207 95 L C 2.109 179.134 176.870 0.258 0.000 1.086 95 L CA 1.476 56.440 54.840 0.205 0.000 0.760 95 L CB -0.557 41.597 42.059 0.159 0.000 0.910 95 L HN 0.194 nan 8.230 nan 0.000 0.437 96 D N -0.794 119.799 120.400 0.322 0.000 2.104 96 D HA -0.180 4.446 4.640 -0.023 0.000 0.194 96 D C 2.179 178.731 176.300 0.421 0.000 0.994 96 D CA 1.200 55.469 54.000 0.449 0.000 0.830 96 D CB -0.028 41.076 40.800 0.506 0.000 0.959 96 D HN 0.126 nan 8.370 nan 0.000 0.452 97 L N 0.955 122.421 121.223 0.404 0.000 2.017 97 L HA -0.109 4.217 4.340 -0.023 0.000 0.208 97 L C 2.461 179.506 176.870 0.291 0.000 1.073 97 L CA 1.512 56.602 54.840 0.417 0.000 0.745 97 L CB -1.385 40.984 42.059 0.517 0.000 0.894 97 L HN -0.049 nan 8.230 nan 0.000 0.432 98 A N -0.793 122.213 122.820 0.309 0.000 1.851 98 A HA -0.220 4.086 4.320 -0.023 0.000 0.216 98 A C 2.213 179.804 177.584 0.012 0.000 1.195 98 A CA 1.823 53.930 52.037 0.117 0.000 0.622 98 A CB -0.963 18.171 19.000 0.222 0.000 0.831 98 A HN 0.310 nan 8.150 nan 0.000 0.444 99 L N -1.052 120.257 121.223 0.144 0.000 2.127 99 L HA -0.149 4.177 4.340 -0.023 0.000 0.211 99 L C 2.351 179.389 176.870 0.281 0.000 1.089 99 L CA 1.543 56.480 54.840 0.161 0.000 0.757 99 L CB -0.960 41.163 42.059 0.107 0.000 0.899 99 L HN 0.475 nan 8.230 nan 0.000 0.434 100 L N -1.325 120.069 121.223 0.285 0.000 2.109 100 L HA -0.076 4.251 4.340 -0.023 0.000 0.207 100 L C 1.905 178.741 176.870 -0.057 0.000 1.086 100 L CA 1.484 56.394 54.840 0.116 0.000 0.760 100 L CB -0.251 41.814 42.059 0.009 0.000 0.910 100 L HN 0.057 nan 8.230 nan 0.000 0.437 101 V N -0.587 119.197 119.914 -0.217 0.000 3.647 101 V HA 0.096 4.202 4.120 -0.023 0.000 0.279 101 V C 0.621 176.518 176.094 -0.329 0.000 1.314 101 V CA 0.628 62.679 62.300 -0.416 0.000 1.125 101 V CB -1.066 30.245 31.823 -0.853 0.000 0.907 101 V HN 0.635 nan 8.190 nan 0.000 0.434 102 D N 0.901 121.186 120.400 -0.191 0.000 2.689 102 D HA -0.182 4.445 4.640 -0.023 0.000 0.237 102 D C 0.486 176.681 176.300 -0.175 0.000 1.148 102 D CA 0.642 54.563 54.000 -0.131 0.000 0.656 102 D CB -0.643 40.101 40.800 -0.094 0.000 1.050 102 D HN 0.675 nan 8.370 nan 0.000 0.426 103 A N 0.976 123.648 122.820 -0.247 0.000 2.406 103 A HA 0.336 4.643 4.320 -0.023 0.000 0.243 103 A C 0.477 178.030 177.584 -0.052 0.000 1.082 103 A CA -0.019 51.890 52.037 -0.214 0.000 0.786 103 A CB 0.445 19.284 19.000 -0.269 0.000 1.029 103 A HN 0.386 nan 8.150 nan 0.000 0.495 104 D N 0.736 121.136 120.400 0.001 0.000 2.372 104 D HA 0.106 4.733 4.640 -0.023 0.000 0.243 104 D C 1.077 177.411 176.300 0.057 0.000 1.121 104 D CA 0.146 54.163 54.000 0.027 0.000 0.898 104 D CB 0.745 41.567 40.800 0.038 0.000 1.202 104 D HN 0.601 nan 8.370 nan 0.000 0.428 105 Q N 0.994 120.821 119.800 0.045 0.000 2.368 105 Q HA -0.114 4.212 4.340 -0.023 0.000 0.210 105 Q C 1.870 177.911 176.000 0.068 0.000 0.982 105 Q CA 1.168 57.003 55.803 0.054 0.000 0.884 105 Q CB -0.005 28.756 28.738 0.038 0.000 0.933 105 Q HN 0.652 nan 8.270 nan 0.000 0.460 106 G N 0.682 109.523 108.800 0.069 0.000 2.394 106 G HA2 -0.272 3.675 3.960 -0.023 0.000 0.214 106 G HA3 -0.272 3.675 3.960 -0.023 0.000 0.214 106 G C 1.564 176.527 174.900 0.104 0.000 1.176 106 G CA 1.329 46.475 45.100 0.076 0.000 0.786 106 G HN 0.482 nan 8.290 nan 0.000 0.533 107 T N -0.472 114.160 114.554 0.130 0.000 2.951 107 T HA 0.067 4.404 4.350 -0.023 0.000 0.268 107 T C 2.381 177.187 174.700 0.177 0.000 1.073 107 T CA 0.911 63.112 62.100 0.169 0.000 1.134 107 T CB -0.237 68.775 68.868 0.240 0.000 0.884 107 T HN 0.251 nan 8.240 nan 0.000 0.479 108 I N 0.436 121.108 120.570 0.170 0.000 2.163 108 I HA -0.046 4.111 4.170 -0.023 0.000 0.240 108 I C 2.486 178.681 176.117 0.130 0.000 1.081 108 I CA 1.019 62.417 61.300 0.163 0.000 1.353 108 I CB -0.508 37.572 38.000 0.134 0.000 1.054 108 I HN 0.234 nan 8.210 nan 0.000 0.407 109 L N 1.444 122.731 121.223 0.107 0.000 2.012 109 L HA -0.175 4.152 4.340 -0.023 0.000 0.210 109 L C 2.607 179.536 176.870 0.099 0.000 1.073 109 L CA 2.233 57.127 54.840 0.091 0.000 0.748 109 L CB -0.856 41.247 42.059 0.073 0.000 0.891 109 L HN 0.204 nan 8.230 nan 0.000 0.431 110 A N -0.941 121.947 122.820 0.114 0.000 1.940 110 A HA -0.199 4.108 4.320 -0.023 0.000 0.219 110 A C 2.200 179.898 177.584 0.189 0.000 1.176 110 A CA 1.979 54.100 52.037 0.139 0.000 0.631 110 A CB -0.892 18.216 19.000 0.180 0.000 0.814 110 A HN 0.443 nan 8.150 nan 0.000 0.446 111 L N -0.370 120.953 121.223 0.167 0.000 1.973 111 L HA -0.101 4.226 4.340 -0.023 0.000 0.208 111 L C 2.630 179.580 176.870 0.133 0.000 1.073 111 L CA 1.802 56.727 54.840 0.141 0.000 0.746 111 L CB -0.882 41.224 42.059 0.079 0.000 0.891 111 L HN 0.197 nan 8.230 nan 0.000 0.433 112 V N -0.107 119.879 119.914 0.120 0.000 2.287 112 V HA -0.275 3.832 4.120 -0.023 0.000 0.248 112 V C 2.578 178.726 176.094 0.090 0.000 1.053 112 V CA 1.875 64.240 62.300 0.109 0.000 1.027 112 V CB -1.608 30.279 31.823 0.106 0.000 0.646 112 V HN 0.630 nan 8.190 nan 0.000 0.447 113 G N -0.346 108.504 108.800 0.082 0.000 2.491 113 G HA2 -0.285 3.661 3.960 -0.023 0.000 0.218 113 G HA3 -0.285 3.661 3.960 -0.023 0.000 0.218 113 G C 1.782 176.712 174.900 0.050 0.000 1.180 113 G CA 1.278 46.411 45.100 0.056 0.000 0.774 113 G HN 0.645 nan 8.290 nan 0.000 0.562 114 A N 0.672 123.538 122.820 0.077 0.000 1.940 114 A HA -0.094 4.213 4.320 -0.023 0.000 0.219 114 A C 2.061 179.695 177.584 0.082 0.000 1.176 114 A CA 2.233 54.319 52.037 0.081 0.000 0.631 114 A CB -0.611 18.513 19.000 0.205 0.000 0.814 114 A HN 0.429 nan 8.150 nan 0.000 0.446 115 D N -1.039 119.421 120.400 0.099 0.000 2.178 115 D HA -0.019 4.607 4.640 -0.023 0.000 0.201 115 D C 1.940 178.256 176.300 0.028 0.000 0.980 115 D CA 1.343 55.392 54.000 0.082 0.000 0.842 115 D CB -0.240 40.631 40.800 0.118 0.000 0.948 115 D HN 0.357 nan 8.370 nan 0.000 0.472 116 G N 0.328 109.144 108.800 0.027 0.000 2.402 116 G HA2 -0.188 3.758 3.960 -0.023 0.000 0.216 116 G HA3 -0.188 3.758 3.960 -0.023 0.000 0.216 116 G C 1.643 176.537 174.900 -0.009 0.000 1.162 116 G CA 0.551 45.651 45.100 -0.001 0.000 0.777 116 G HN 0.321 nan 8.290 nan 0.000 0.539 117 I N 0.344 120.914 120.570 0.000 0.000 2.252 117 I HA -0.163 3.994 4.170 -0.023 0.000 0.245 117 I C 2.755 178.867 176.117 -0.008 0.000 1.102 117 I CA 1.185 62.483 61.300 -0.004 0.000 1.385 117 I CB -0.307 37.691 38.000 -0.003 0.000 1.064 117 I HN 0.224 nan 8.210 nan 0.000 0.414 118 M N 1.073 120.666 119.600 -0.012 0.000 2.082 118 M HA -0.260 4.206 4.480 -0.023 0.000 0.258 118 M C 2.316 178.594 176.300 -0.037 0.000 1.071 118 M CA 2.173 57.449 55.300 -0.041 0.000 1.103 118 M CB -0.003 32.569 32.600 -0.048 0.000 1.307 118 M HN 0.077 nan 8.290 nan 0.000 0.409 119 I N 0.306 120.868 120.570 -0.014 0.000 2.193 119 I HA -0.126 4.031 4.170 -0.023 0.000 0.240 119 I C 2.739 178.913 176.117 0.095 0.000 1.084 119 I CA 1.649 62.998 61.300 0.081 0.000 1.365 119 I CB -2.346 35.697 38.000 0.072 0.000 1.064 119 I HN 0.463 nan 8.210 nan 0.000 0.410 120 G N 0.351 109.153 108.800 0.004 0.000 2.469 120 G HA2 -0.278 3.669 3.960 -0.023 0.000 0.219 120 G HA3 -0.278 3.669 3.960 -0.023 0.000 0.219 120 G C 1.694 176.520 174.900 -0.123 0.000 1.150 120 G CA 1.639 46.705 45.100 -0.057 0.000 0.763 120 G HN 0.334 nan 8.290 nan 0.000 0.561 121 T N 0.699 115.202 114.554 -0.085 0.000 2.777 121 T HA 0.014 4.351 4.350 -0.023 0.000 0.266 121 T C 2.511 177.136 174.700 -0.126 0.000 1.040 121 T CA 1.390 63.425 62.100 -0.109 0.000 1.141 121 T CB -0.530 68.384 68.868 0.076 0.000 0.868 121 T HN 0.366 nan 8.240 nan 0.000 0.444 122 G N 1.586 110.364 108.800 -0.037 0.000 2.440 122 G HA2 -0.171 3.775 3.960 -0.023 0.000 0.218 122 G HA3 -0.171 3.775 3.960 -0.023 0.000 0.218 122 G C 1.526 176.391 174.900 -0.058 0.000 1.154 122 G CA 0.826 45.940 45.100 0.024 0.000 0.767 122 G HN 0.411 nan 8.290 nan 0.000 0.552 123 L N 0.844 121.923 121.223 -0.239 0.000 2.042 123 L HA -0.044 4.283 4.340 -0.023 0.000 0.210 123 L C 2.933 179.536 176.870 -0.445 0.000 1.076 123 L CA 1.465 55.898 54.840 -0.678 0.000 0.749 123 L CB -0.556 41.276 42.059 -0.378 0.000 0.893 123 L HN 0.092 nan 8.230 nan 0.000 0.432 124 V N 0.013 119.672 119.914 -0.424 0.000 2.295 124 V HA -0.233 3.874 4.120 -0.023 0.000 0.246 124 V C 2.601 178.398 176.094 -0.495 0.000 1.049 124 V CA 1.864 63.818 62.300 -0.576 0.000 1.024 124 V CB -1.606 29.577 31.823 -1.067 0.000 0.648 124 V HN 0.638 nan 8.190 nan 0.000 0.447 125 G N -0.488 108.105 108.800 -0.345 0.000 2.418 125 G HA2 -0.192 3.754 3.960 -0.023 0.000 0.217 125 G HA3 -0.192 3.754 3.960 -0.023 0.000 0.217 125 G C 1.727 176.735 174.900 0.179 0.000 1.158 125 G CA 0.924 46.051 45.100 0.045 0.000 0.771 125 G HN 0.620 nan 8.290 nan 0.000 0.545 126 A N 0.101 123.040 122.820 0.198 0.000 2.070 126 A HA 0.200 4.507 4.320 -0.023 0.000 0.220 126 A C 2.115 179.706 177.584 0.011 0.000 1.159 126 A CA 0.953 53.093 52.037 0.172 0.000 0.656 126 A CB -0.199 18.859 19.000 0.097 0.000 0.800 126 A HN 0.380 nan 8.150 nan 0.000 0.453 127 L N -0.591 120.594 121.223 -0.063 0.000 2.693 127 L HA 0.114 4.441 4.340 -0.023 0.000 0.235 127 L C 0.032 176.895 176.870 -0.011 0.000 1.127 127 L CA -0.284 54.529 54.840 -0.045 0.000 0.914 127 L CB 0.140 42.133 42.059 -0.110 0.000 1.193 127 L HN 0.043 nan 8.230 nan 0.000 0.502 128 T N 0.409 114.964 114.554 0.001 0.000 2.851 128 T HA 0.081 4.418 4.350 -0.023 0.000 0.298 128 T C 0.998 175.756 174.700 0.097 0.000 0.977 128 T CA -0.183 61.959 62.100 0.069 0.000 1.126 128 T CB 1.585 70.554 68.868 0.169 0.000 0.916 128 T HN 0.057 nan 8.240 nan 0.000 0.529 129 K N 1.892 122.367 120.400 0.124 0.000 2.062 129 K HA 0.043 4.349 4.320 -0.023 0.000 0.205 129 K C 0.717 177.413 176.600 0.159 0.000 1.051 129 K CA 0.449 56.830 56.287 0.158 0.000 0.941 129 K CB -0.161 32.406 32.500 0.111 0.000 0.719 129 K HN 0.396 nan 8.250 nan 0.000 0.440 130 V N 3.276 123.237 119.914 0.078 0.000 2.364 130 V HA -0.044 4.063 4.120 -0.023 0.000 0.252 130 V C 0.871 176.972 176.094 0.013 0.000 1.075 130 V CA -0.248 62.023 62.300 -0.048 0.000 1.033 130 V CB -0.779 30.794 31.823 -0.416 0.000 1.116 130 V HN 0.214 nan 8.190 nan 0.000 0.488 131 Y N 4.666 124.959 120.300 -0.013 0.000 2.073 131 Y HA -0.397 4.139 4.550 -0.024 0.000 0.270 131 Y C 2.524 178.511 175.900 0.146 0.000 1.226 131 Y CA 2.442 60.545 58.100 0.005 0.000 1.117 131 Y CB -0.343 38.206 38.460 0.149 0.000 0.939 131 Y HN 0.594 nan 8.280 nan 0.000 0.504 132 S N -0.665 115.084 115.700 0.081 0.000 2.359 132 S HA -0.250 4.206 4.470 -0.023 0.000 0.222 132 S C 1.753 176.544 174.600 0.319 0.000 1.038 132 S CA 1.528 59.814 58.200 0.143 0.000 1.051 132 S CB -0.917 62.347 63.200 0.107 0.000 0.944 132 S HN 0.541 nan 8.310 nan 0.000 0.433 133 Y N 2.109 122.471 120.300 0.104 0.000 2.181 133 Y HA -0.147 4.389 4.550 -0.022 0.000 0.284 133 Y C 2.369 178.350 175.900 0.135 0.000 1.179 133 Y CA 0.657 58.808 58.100 0.086 0.000 1.179 133 Y CB -1.029 37.519 38.460 0.147 0.000 0.973 133 Y HN 0.256 nan 8.280 nan 0.000 0.519 134 R N -0.986 119.652 120.500 0.231 0.000 2.154 134 R HA -0.212 4.115 4.340 -0.023 0.000 0.248 134 R C 1.992 178.279 176.300 -0.021 0.000 1.155 134 R CA 1.862 58.011 56.100 0.082 0.000 0.979 134 R CB -0.686 29.418 30.300 -0.328 0.000 0.869 134 R HN 0.290 nan 8.270 nan 0.000 0.452 135 F N -0.604 119.455 119.950 0.182 0.000 2.293 135 F HA -0.063 4.451 4.527 -0.021 0.000 0.297 135 F C 2.311 178.238 175.800 0.211 0.000 1.089 135 F CA 0.458 58.566 58.000 0.180 0.000 1.377 135 F CB -0.431 38.559 39.000 -0.016 0.000 1.051 135 F HN -0.240 nan 8.300 nan 0.000 0.511 136 V N -0.870 119.157 119.914 0.188 0.000 2.287 136 V HA -0.318 3.789 4.120 -0.023 0.000 0.248 136 V C 1.991 178.028 176.094 -0.096 0.000 1.053 136 V CA 1.859 64.126 62.300 -0.055 0.000 1.027 136 V CB -0.792 30.825 31.823 -0.343 0.000 0.646 136 V HN 0.438 nan 8.190 nan 0.000 0.447 137 W N -1.431 119.909 121.300 0.067 0.000 2.402 137 W HA -0.134 4.513 4.660 -0.020 0.000 0.286 137 W C 2.434 178.920 176.519 -0.054 0.000 1.221 137 W CA 0.775 58.116 57.345 -0.007 0.000 1.257 137 W CB -0.480 28.972 29.460 -0.013 0.000 1.120 137 W HN 0.375 nan 8.180 nan 0.000 0.551 138 W N 1.300 122.576 121.300 -0.041 0.000 2.358 138 W HA -0.199 4.446 4.660 -0.024 0.000 0.303 138 W C 2.354 178.815 176.519 -0.097 0.000 1.208 138 W CA 2.857 60.044 57.345 -0.264 0.000 1.274 138 W CB -0.613 28.678 29.460 -0.281 0.000 1.138 138 W HN -0.146 nan 8.180 nan 0.000 0.515 139 A N 0.687 123.654 122.820 0.245 0.000 1.877 139 A HA -0.202 4.105 4.320 -0.023 0.000 0.216 139 A C 2.013 179.510 177.584 -0.146 0.000 1.186 139 A CA 2.123 54.178 52.037 0.030 0.000 0.620 139 A CB -1.101 18.030 19.000 0.218 0.000 0.822 139 A HN 0.416 nan 8.150 nan 0.000 0.443 140 I N -0.800 119.728 120.570 -0.070 0.000 2.286 140 I HA -0.211 3.946 4.170 -0.023 0.000 0.248 140 I C 2.805 178.866 176.117 -0.093 0.000 1.115 140 I CA 1.490 62.752 61.300 -0.063 0.000 1.392 140 I CB -0.279 37.720 38.000 -0.000 0.000 1.065 140 I HN 0.396 nan 8.210 nan 0.000 0.418 141 S N 0.152 115.765 115.700 -0.145 0.000 2.355 141 S HA -0.162 4.294 4.470 -0.023 0.000 0.222 141 S C 2.082 176.509 174.600 -0.288 0.000 1.031 141 S CA 2.087 60.167 58.200 -0.200 0.000 0.993 141 S CB -0.255 62.786 63.200 -0.265 0.000 0.859 141 S HN 0.415 nan 8.310 nan 0.000 0.453 142 T N 2.175 116.432 114.554 -0.495 0.000 2.720 142 T HA -0.032 4.305 4.350 -0.023 0.000 0.268 142 T C 2.036 176.590 174.700 -0.243 0.000 1.037 142 T CA 1.313 63.117 62.100 -0.492 0.000 1.144 142 T CB -0.686 67.672 68.868 -0.850 0.000 0.864 142 T HN 0.503 nan 8.240 nan 0.000 0.444 143 A N 1.424 124.128 122.820 -0.193 0.000 1.940 143 A HA 0.097 4.403 4.320 -0.023 0.000 0.219 143 A C 2.627 180.196 177.584 -0.025 0.000 1.176 143 A CA 1.893 53.877 52.037 -0.088 0.000 0.631 143 A CB -1.039 17.913 19.000 -0.079 0.000 0.814 143 A HN 0.525 nan 8.150 nan 0.000 0.446 144 A N -0.779 122.018 122.820 -0.039 0.000 1.898 144 A HA -0.062 4.244 4.320 -0.023 0.000 0.216 144 A C 2.265 179.899 177.584 0.083 0.000 1.181 144 A CA 1.741 53.795 52.037 0.028 0.000 0.620 144 A CB -0.508 18.488 19.000 -0.006 0.000 0.819 144 A HN 0.619 nan 8.150 nan 0.000 0.442 145 M N -0.379 119.227 119.600 0.009 0.000 2.067 145 M HA -0.108 4.359 4.480 -0.023 0.000 0.260 145 M C 1.942 178.272 176.300 0.049 0.000 1.069 145 M CA 1.719 57.044 55.300 0.042 0.000 1.117 145 M CB -0.328 32.264 32.600 -0.012 0.000 1.334 145 M HN 0.397 nan 8.290 nan 0.000 0.407 146 L N -0.566 120.674 121.223 0.028 0.000 2.081 146 L HA -0.263 4.063 4.340 -0.023 0.000 0.212 146 L C 2.586 179.512 176.870 0.094 0.000 1.080 146 L CA 1.652 56.523 54.840 0.051 0.000 0.754 146 L CB -1.010 41.068 42.059 0.033 0.000 0.893 146 L HN 0.450 nan 8.230 nan 0.000 0.433 147 Y N 0.467 120.765 120.300 -0.003 0.000 2.200 147 Y HA -0.202 4.334 4.550 -0.023 0.000 0.290 147 Y C 2.327 178.251 175.900 0.039 0.000 1.137 147 Y CA 1.315 59.415 58.100 0.001 0.000 1.163 147 Y CB -0.135 38.304 38.460 -0.034 0.000 0.988 147 Y HN -0.005 nan 8.280 nan 0.000 0.518 148 I N -0.015 120.485 120.570 -0.117 0.000 2.142 148 I HA -0.341 3.815 4.170 -0.023 0.000 0.240 148 I C 2.308 178.260 176.117 -0.276 0.000 1.078 148 I CA 1.549 62.714 61.300 -0.227 0.000 1.343 148 I CB -0.486 37.489 38.000 -0.041 0.000 1.046 148 I HN 0.251 nan 8.210 nan 0.000 0.405 149 L N -0.715 120.403 121.223 -0.174 0.000 2.191 149 L HA -0.259 4.067 4.340 -0.023 0.000 0.212 149 L C 2.589 179.390 176.870 -0.115 0.000 1.103 149 L CA 1.280 56.004 54.840 -0.194 0.000 0.769 149 L CB -0.735 41.238 42.059 -0.143 0.000 0.908 149 L HN 0.276 nan 8.230 nan 0.000 0.438 150 Y N 0.794 120.997 120.300 -0.162 0.000 2.089 150 Y HA -0.271 4.265 4.550 -0.023 0.000 0.282 150 Y C 2.633 178.472 175.900 -0.102 0.000 1.139 150 Y CA 2.160 60.244 58.100 -0.026 0.000 1.123 150 Y CB -0.334 38.123 38.460 -0.006 0.000 0.980 150 Y HN 0.018 nan 8.280 nan 0.000 0.493 151 V N -0.356 119.477 119.914 -0.136 0.000 2.568 151 V HA -0.248 3.858 4.120 -0.023 0.000 0.253 151 V C 1.913 177.740 176.094 -0.445 0.000 1.072 151 V CA 2.047 64.174 62.300 -0.289 0.000 1.084 151 V CB -0.875 30.681 31.823 -0.446 0.000 0.676 151 V HN 0.499 nan 8.190 nan 0.000 0.469 152 L N -1.939 119.037 121.223 -0.412 0.000 2.095 152 L HA 0.054 4.381 4.340 -0.023 0.000 0.204 152 L C 2.400 179.305 176.870 0.058 0.000 1.080 152 L CA 1.767 56.454 54.840 -0.255 0.000 0.759 152 L CB -0.548 41.355 42.059 -0.259 0.000 0.914 152 L HN 0.428 nan 8.230 nan 0.000 0.439 153 F N 0.536 120.290 119.950 -0.326 0.000 2.084 153 F HA 0.004 4.518 4.527 -0.022 0.000 0.283 153 F C 1.524 177.035 175.800 -0.481 0.000 1.141 153 F CA 0.663 58.373 58.000 -0.483 0.000 1.146 153 F CB -0.476 38.008 39.000 -0.860 0.000 1.035 153 F HN -0.166 nan 8.300 nan 0.000 0.485 154 F N 0.598 120.329 119.950 -0.365 0.000 2.778 154 F HA 0.307 4.821 4.527 -0.023 0.000 0.295 154 F C 1.405 177.001 175.800 -0.341 0.000 1.262 154 F CA 0.524 58.208 58.000 -0.526 0.000 1.429 154 F CB -0.550 37.941 39.000 -0.848 0.000 1.072 154 F HN 0.192 nan 8.300 nan 0.000 0.514 155 G N -1.537 107.220 108.800 -0.071 0.000 3.083 155 G HA2 -0.056 3.890 3.960 -0.023 0.000 0.210 155 G HA3 -0.056 3.890 3.960 -0.023 0.000 0.210 155 G C 0.899 175.905 174.900 0.177 0.000 1.571 155 G CA 0.015 45.139 45.100 0.040 0.000 0.727 155 G HN 0.096 nan 8.290 nan 0.000 0.988 156 F N 2.757 122.643 119.950 -0.107 0.000 2.615 156 F HA 0.209 4.723 4.527 -0.022 0.000 0.297 156 F C 2.696 178.211 175.800 -0.475 0.000 1.124 156 F CA 1.183 59.025 58.000 -0.265 0.000 1.451 156 F CB -0.445 38.464 39.000 -0.153 0.000 1.103 156 F HN 0.064 nan 8.300 nan 0.000 0.569 157 T N -0.419 114.147 114.554 0.020 0.000 2.732 157 T HA -0.150 4.186 4.350 -0.023 0.000 0.261 157 T C 2.358 176.997 174.700 -0.101 0.000 1.040 157 T CA 1.791 63.901 62.100 0.016 0.000 1.145 157 T CB -0.491 68.372 68.868 -0.008 0.000 0.866 157 T HN 0.345 nan 8.240 nan 0.000 0.427 158 S N 1.853 117.501 115.700 -0.086 0.000 2.374 158 S HA -0.195 4.261 4.470 -0.023 0.000 0.227 158 S C 1.975 176.511 174.600 -0.106 0.000 1.037 158 S CA 1.506 59.659 58.200 -0.079 0.000 1.024 158 S CB -0.435 62.735 63.200 -0.051 0.000 0.861 158 S HN 0.449 nan 8.310 nan 0.000 0.456 159 K N 1.347 121.659 120.400 -0.147 0.000 2.288 159 K HA 0.192 4.499 4.320 -0.023 0.000 0.201 159 K C 2.152 178.603 176.600 -0.249 0.000 1.048 159 K CA 0.754 56.928 56.287 -0.188 0.000 0.956 159 K CB -0.408 31.959 32.500 -0.222 0.000 0.746 159 K HN 0.478 nan 8.250 nan 0.000 0.461 160 A N 0.991 123.617 122.820 -0.322 0.000 1.930 160 A HA -0.055 4.252 4.320 -0.023 0.000 0.215 160 A C 1.045 178.540 177.584 -0.149 0.000 1.176 160 A CA 0.858 52.704 52.037 -0.318 0.000 0.632 160 A CB -0.114 18.606 19.000 -0.466 0.000 0.819 160 A HN 0.347 nan 8.150 nan 0.000 0.445 161 E N 0.369 120.504 120.200 -0.108 0.000 2.379 161 E HA 0.167 4.504 4.350 -0.023 0.000 0.209 161 E C -0.122 176.439 176.600 -0.064 0.000 1.284 161 E CA 0.014 56.376 56.400 -0.063 0.000 1.333 161 E CB -0.088 29.584 29.700 -0.047 0.000 1.307 161 E HN 0.423 nan 8.360 nan 0.000 0.441 162 S N -0.780 114.873 115.700 -0.078 0.000 2.760 162 S HA 0.137 4.594 4.470 -0.023 0.000 0.263 162 S C 0.717 175.276 174.600 -0.068 0.000 1.007 162 S CA -0.360 57.800 58.200 -0.067 0.000 1.358 162 S CB 0.415 63.572 63.200 -0.070 0.000 1.228 162 S HN 0.130 nan 8.310 nan 0.000 0.684 163 M N 1.509 121.062 119.600 -0.078 0.000 1.849 163 M HA 0.436 4.902 4.480 -0.023 0.000 0.165 163 M C 0.487 176.757 176.300 -0.049 0.000 1.445 163 M CA 0.702 55.960 55.300 -0.070 0.000 1.213 163 M CB -0.738 31.808 32.600 -0.091 0.000 0.818 163 M HN -0.004 nan 8.290 nan 0.000 0.502 164 R N -0.076 120.397 120.500 -0.045 0.000 2.854 164 R HA 0.322 4.649 4.340 -0.023 0.000 0.271 164 R C -1.806 174.476 176.300 -0.030 0.000 0.994 164 R CA -1.653 54.427 56.100 -0.033 0.000 0.945 164 R CB 1.404 31.687 30.300 -0.028 0.000 1.194 164 R HN 0.166 nan 8.270 nan 0.000 0.476 165 P HA -0.198 nan 4.420 nan 0.000 0.219 165 P C 0.028 177.314 177.300 -0.022 0.000 1.146 165 P CA 1.521 64.609 63.100 -0.021 0.000 0.808 165 P CB 0.375 32.065 31.700 -0.018 0.000 0.779 166 E N -0.008 120.176 120.200 -0.027 0.000 2.046 166 E HA -0.069 4.268 4.350 -0.023 0.000 0.190 166 E C 2.247 178.824 176.600 -0.039 0.000 0.982 166 E CA 0.735 57.115 56.400 -0.035 0.000 0.800 166 E CB -0.959 28.718 29.700 -0.038 0.000 0.756 166 E HN 0.001 nan 8.360 nan 0.000 0.449 167 V N 2.159 122.050 119.914 -0.040 0.000 2.219 167 V HA -0.336 3.770 4.120 -0.023 0.000 0.248 167 V C 2.531 178.625 176.094 0.000 0.000 1.053 167 V CA 2.157 64.433 62.300 -0.041 0.000 1.009 167 V CB -1.016 30.773 31.823 -0.057 0.000 0.636 167 V HN 0.401 nan 8.190 nan 0.000 0.445 168 A N 0.672 123.489 122.820 -0.006 0.000 1.948 168 A HA -0.258 4.048 4.320 -0.023 0.000 0.220 168 A C 2.512 180.138 177.584 0.069 0.000 1.177 168 A CA 2.787 54.844 52.037 0.033 0.000 0.636 168 A CB -0.790 18.209 19.000 -0.001 0.000 0.815 168 A HN 0.748 nan 8.150 nan 0.000 0.449 169 S N -1.479 114.234 115.700 0.020 0.000 2.395 169 S HA -0.103 4.353 4.470 -0.023 0.000 0.225 169 S C 1.872 176.461 174.600 -0.019 0.000 1.027 169 S CA 1.621 59.821 58.200 0.001 0.000 0.965 169 S CB -1.020 62.170 63.200 -0.017 0.000 0.812 169 S HN 0.473 nan 8.310 nan 0.000 0.482 170 T N 2.138 116.675 114.554 -0.029 0.000 2.701 170 T HA 0.004 4.341 4.350 -0.023 0.000 0.263 170 T C 1.340 175.992 174.700 -0.080 0.000 1.040 170 T CA 1.472 63.523 62.100 -0.081 0.000 1.147 170 T CB -0.717 68.081 68.868 -0.116 0.000 0.865 170 T HN 0.456 nan 8.240 nan 0.000 0.426 171 F N 2.255 122.125 119.950 -0.132 0.000 2.120 171 F HA -0.151 4.362 4.527 -0.023 0.000 0.300 171 F C 2.180 177.939 175.800 -0.068 0.000 1.095 171 F CA 1.437 59.374 58.000 -0.104 0.000 1.249 171 F CB -0.235 38.718 39.000 -0.079 0.000 0.995 171 F HN -0.009 nan 8.300 nan 0.000 0.480 172 K N -0.053 120.278 120.400 -0.115 0.000 2.063 172 K HA -0.150 4.157 4.320 -0.023 0.000 0.208 172 K C 2.023 178.485 176.600 -0.231 0.000 1.048 172 K CA 1.681 57.859 56.287 -0.182 0.000 0.928 172 K CB -0.533 31.966 32.500 -0.002 0.000 0.713 172 K HN 0.227 nan 8.250 nan 0.000 0.442 173 V N 1.817 121.622 119.914 -0.181 0.000 2.295 173 V HA -0.246 3.860 4.120 -0.023 0.000 0.246 173 V C 2.219 178.186 176.094 -0.211 0.000 1.049 173 V CA 1.606 63.809 62.300 -0.161 0.000 1.024 173 V CB -0.412 31.331 31.823 -0.134 0.000 0.648 173 V HN 0.262 nan 8.190 nan 0.000 0.447 174 L N -0.459 120.583 121.223 -0.301 0.000 2.027 174 L HA -0.157 4.169 4.340 -0.023 0.000 0.206 174 L C 2.748 179.446 176.870 -0.287 0.000 1.074 174 L CA 1.758 56.410 54.840 -0.313 0.000 0.745 174 L CB -0.688 41.102 42.059 -0.448 0.000 0.898 174 L HN 0.217 nan 8.230 nan 0.000 0.433 175 R N 0.333 120.508 120.500 -0.541 0.000 2.127 175 R HA -0.188 4.139 4.340 -0.023 0.000 0.238 175 R C 2.007 178.124 176.300 -0.304 0.000 1.134 175 R CA 1.695 57.472 56.100 -0.538 0.000 0.975 175 R CB -0.150 29.662 30.300 -0.814 0.000 0.865 175 R HN 0.430 nan 8.270 nan 0.000 0.447 176 N N 0.006 118.565 118.700 -0.234 0.000 2.080 176 N HA -0.118 4.608 4.740 -0.023 0.000 0.189 176 N C 1.828 177.263 175.510 -0.125 0.000 1.036 176 N CA 1.275 54.226 53.050 -0.164 0.000 0.846 176 N CB -0.492 37.927 38.487 -0.114 0.000 1.015 176 N HN 0.006 nan 8.380 nan 0.000 0.423 177 V N 1.357 121.221 119.914 -0.082 0.000 2.343 177 V HA -0.224 3.883 4.120 -0.023 0.000 0.247 177 V C 2.566 178.687 176.094 0.044 0.000 1.051 177 V CA 2.230 64.533 62.300 0.005 0.000 1.036 177 V CB -1.151 30.705 31.823 0.056 0.000 0.654 177 V HN 0.573 nan 8.190 nan 0.000 0.451 178 T N -2.475 112.064 114.554 -0.025 0.000 2.812 178 T HA -0.100 4.236 4.350 -0.023 0.000 0.264 178 T C 1.806 176.368 174.700 -0.230 0.000 1.042 178 T CA 1.473 63.482 62.100 -0.151 0.000 1.140 178 T CB -0.392 68.205 68.868 -0.452 0.000 0.870 178 T HN 0.222 nan 8.240 nan 0.000 0.445 179 V N 1.356 121.117 119.914 -0.254 0.000 2.626 179 V HA -0.079 4.028 4.120 -0.023 0.000 0.252 179 V C 2.812 178.844 176.094 -0.104 0.000 1.067 179 V CA 1.164 63.319 62.300 -0.241 0.000 1.081 179 V CB -0.474 31.120 31.823 -0.382 0.000 0.686 179 V HN 0.420 nan 8.190 nan 0.000 0.468 180 V N -0.691 119.188 119.914 -0.058 0.000 2.331 180 V HA -0.096 4.010 4.120 -0.023 0.000 0.242 180 V C 2.183 178.332 176.094 0.091 0.000 1.034 180 V CA 1.395 63.693 62.300 -0.004 0.000 1.027 180 V CB -0.321 31.489 31.823 -0.022 0.000 0.667 180 V HN 0.376 nan 8.190 nan 0.000 0.457 181 L N -1.593 119.726 121.223 0.160 0.000 2.027 181 L HA -0.169 4.158 4.340 -0.023 0.000 0.206 181 L C 2.498 179.624 176.870 0.427 0.000 1.074 181 L CA 1.844 56.839 54.840 0.257 0.000 0.745 181 L CB -0.588 41.645 42.059 0.290 0.000 0.898 181 L HN 0.393 nan 8.230 nan 0.000 0.433 182 W N 0.650 122.002 121.300 0.087 0.000 2.338 182 W HA -0.203 4.445 4.660 -0.020 0.000 0.304 182 W C 3.075 179.647 176.519 0.089 0.000 1.212 182 W CA 1.596 58.952 57.345 0.018 0.000 1.264 182 W CB -0.987 28.387 29.460 -0.143 0.000 1.142 182 W HN 0.254 nan 8.180 nan 0.000 0.512 183 S N -0.618 115.248 115.700 0.276 0.000 2.515 183 S HA 0.054 4.510 4.470 -0.023 0.000 0.231 183 S C 1.838 176.541 174.600 0.172 0.000 0.987 183 S CA 0.866 59.165 58.200 0.166 0.000 0.936 183 S CB -0.636 62.612 63.200 0.081 0.000 0.766 183 S HN 0.125 nan 8.310 nan 0.000 0.528 184 A N 0.581 123.514 122.820 0.188 0.000 1.970 184 A HA 0.163 4.470 4.320 -0.023 0.000 0.216 184 A C 1.796 179.447 177.584 0.113 0.000 1.170 184 A CA 0.659 52.756 52.037 0.100 0.000 0.645 184 A CB -0.918 18.084 19.000 0.004 0.000 0.816 184 A HN 0.510 nan 8.150 nan 0.000 0.447 185 Y N 0.411 120.765 120.300 0.091 0.000 2.081 185 Y HA -0.161 4.374 4.550 -0.024 0.000 0.280 185 Y C -0.205 175.866 175.900 0.286 0.000 1.163 185 Y CA 2.499 60.710 58.100 0.184 0.000 1.135 185 Y CB -1.717 36.704 38.460 -0.065 0.000 0.970 185 Y HN 0.295 nan 8.280 nan 0.000 0.498 186 P HA -0.144 nan 4.420 nan 0.000 0.220 186 P C 1.639 179.346 177.300 0.678 0.000 1.148 186 P CA 1.515 64.890 63.100 0.458 0.000 0.803 186 P CB 0.023 31.810 31.700 0.145 0.000 0.782 187 V N -0.856 119.304 119.914 0.410 0.000 2.379 187 V HA -0.152 3.954 4.120 -0.023 0.000 0.245 187 V C 2.395 178.619 176.094 0.217 0.000 1.044 187 V CA 1.527 64.005 62.300 0.297 0.000 1.036 187 V CB -1.150 30.775 31.823 0.170 0.000 0.664 187 V HN -0.039 nan 8.190 nan 0.000 0.453 188 V N -1.119 118.873 119.914 0.129 0.000 2.358 188 V HA -0.271 3.836 4.120 -0.023 0.000 0.246 188 V C 2.007 178.174 176.094 0.121 0.000 1.047 188 V CA 2.250 64.514 62.300 -0.059 0.000 1.035 188 V CB -0.739 30.787 31.823 -0.495 0.000 0.658 188 V HN 0.753 nan 8.190 nan 0.000 0.452 189 W N 0.278 121.707 121.300 0.214 0.000 2.355 189 W HA -0.197 4.450 4.660 -0.022 0.000 0.309 189 W C 2.242 178.894 176.519 0.222 0.000 1.206 189 W CA 1.644 59.208 57.345 0.365 0.000 1.284 189 W CB -0.190 29.609 29.460 0.565 0.000 1.145 189 W HN 0.202 nan 8.180 nan 0.000 0.502 190 L N 1.686 123.296 121.223 0.646 0.000 2.042 190 L HA -0.159 4.167 4.340 -0.023 0.000 0.210 190 L C 2.179 179.138 176.870 0.150 0.000 1.076 190 L CA 2.405 57.424 54.840 0.298 0.000 0.749 190 L CB -1.133 40.940 42.059 0.023 0.000 0.893 190 L HN 0.329 nan 8.230 nan 0.000 0.432 191 I N -3.149 117.493 120.570 0.119 0.000 3.684 191 I HA 0.341 4.497 4.170 -0.023 0.000 0.304 191 I C 1.104 177.242 176.117 0.034 0.000 1.278 191 I CA 0.150 61.486 61.300 0.061 0.000 1.272 191 I CB -0.884 37.138 38.000 0.037 0.000 1.029 191 I HN 0.151 nan 8.210 nan 0.000 0.458 192 G N 0.378 109.189 108.800 0.019 0.000 2.568 192 G HA2 0.166 4.112 3.960 -0.023 0.000 0.293 192 G HA3 0.166 4.112 3.960 -0.023 0.000 0.293 192 G C 0.496 175.384 174.900 -0.020 0.000 1.347 192 G CA 0.086 45.178 45.100 -0.013 0.000 1.039 192 G HN 0.106 nan 8.290 nan 0.000 0.523 193 S N -1.116 114.587 115.700 0.006 0.000 2.528 193 S HA -0.090 4.367 4.470 -0.023 0.000 0.244 193 S C 1.605 176.215 174.600 0.017 0.000 0.982 193 S CA 1.813 60.037 58.200 0.040 0.000 0.953 193 S CB -0.304 62.934 63.200 0.063 0.000 0.754 193 S HN 0.600 nan 8.310 nan 0.000 0.529 194 E N -0.641 119.431 120.200 -0.214 0.000 2.474 194 E HA 0.226 4.563 4.350 -0.023 0.000 0.195 194 E C 1.201 177.282 176.600 -0.865 0.000 1.039 194 E CA 0.265 56.337 56.400 -0.547 0.000 0.881 194 E CB 0.638 29.776 29.700 -0.935 0.000 0.970 194 E HN 0.555 nan 8.360 nan 0.000 0.486 195 G N 1.394 109.922 108.800 -0.454 0.000 3.190 195 G HA2 0.517 4.464 3.960 -0.023 0.000 0.191 195 G HA3 0.517 4.464 3.960 -0.023 0.000 0.191 195 G C -0.675 174.409 174.900 0.306 0.000 1.523 195 G CA 0.085 45.046 45.100 -0.232 0.000 0.842 195 G HN 0.184 nan 8.290 nan 0.000 0.782 196 A N -0.020 122.991 122.820 0.319 0.000 2.354 196 A HA 0.559 4.866 4.320 -0.023 0.000 0.269 196 A C 1.237 178.924 177.584 0.172 0.000 1.109 196 A CA 0.503 52.718 52.037 0.296 0.000 0.800 196 A CB 0.799 19.902 19.000 0.171 0.000 1.045 196 A HN 1.362 nan 8.150 nan 0.000 0.489 197 G N 1.147 110.035 108.800 0.146 0.000 3.234 197 G HA2 0.159 4.105 3.960 -0.023 0.000 0.221 197 G HA3 0.159 4.105 3.960 -0.023 0.000 0.221 197 G C 0.890 175.821 174.900 0.051 0.000 1.229 197 G CA 0.276 45.427 45.100 0.084 0.000 0.909 197 G HN 0.713 nan 8.290 nan 0.000 0.510 198 I N -0.434 120.167 120.570 0.050 0.000 2.248 198 I HA -0.136 4.021 4.170 -0.023 0.000 0.248 198 I C 0.587 176.715 176.117 0.018 0.000 1.107 198 I CA 0.901 62.218 61.300 0.029 0.000 1.373 198 I CB -0.160 37.855 38.000 0.025 0.000 1.055 198 I HN -0.044 nan 8.210 nan 0.000 0.418 199 V N 1.791 121.715 119.914 0.017 0.000 2.656 199 V HA 0.329 4.435 4.120 -0.023 0.000 0.307 199 V C -2.202 173.903 176.094 0.017 0.000 1.051 199 V CA -1.559 60.745 62.300 0.007 0.000 0.893 199 V CB 1.960 33.773 31.823 -0.016 0.000 0.999 199 V HN -0.010 nan 8.190 nan 0.000 0.426 200 P HA 0.106 nan 4.420 nan 0.000 0.272 200 P C 0.857 178.192 177.300 0.058 0.000 1.223 200 P CA -0.266 62.859 63.100 0.042 0.000 0.784 200 P CB 1.307 33.035 31.700 0.048 0.000 0.923 201 L N 3.226 124.497 121.223 0.079 0.000 2.089 201 L HA -0.248 4.079 4.340 -0.023 0.000 0.213 201 L C 2.251 179.215 176.870 0.157 0.000 1.079 201 L CA 2.070 56.985 54.840 0.124 0.000 0.758 201 L CB -1.250 40.895 42.059 0.143 0.000 0.891 201 L HN 0.495 nan 8.230 nan 0.000 0.433 202 N N -0.615 118.179 118.700 0.156 0.000 2.000 202 N HA -0.253 4.474 4.740 -0.023 0.000 0.198 202 N C 1.826 177.458 175.510 0.203 0.000 1.057 202 N CA 1.976 55.159 53.050 0.222 0.000 0.858 202 N CB -0.084 38.521 38.487 0.196 0.000 1.057 202 N HN 0.296 nan 8.380 nan 0.000 0.423 203 I N 1.605 122.233 120.570 0.096 0.000 2.335 203 I HA -0.212 3.944 4.170 -0.023 0.000 0.251 203 I C 2.422 178.466 176.117 -0.122 0.000 1.129 203 I CA 1.220 62.500 61.300 -0.033 0.000 1.402 203 I CB -1.545 36.433 38.000 -0.036 0.000 1.069 203 I HN 0.448 nan 8.210 nan 0.000 0.424 204 E N 0.902 121.062 120.200 -0.066 0.000 2.051 204 E HA -0.208 4.129 4.350 -0.023 0.000 0.192 204 E C 2.019 178.560 176.600 -0.100 0.000 0.991 204 E CA 2.015 58.331 56.400 -0.140 0.000 0.799 204 E CB 0.100 29.771 29.700 -0.048 0.000 0.748 204 E HN 0.382 nan 8.360 nan 0.000 0.449 205 T N 2.322 116.911 114.554 0.059 0.000 2.788 205 T HA -0.144 4.193 4.350 -0.023 0.000 0.268 205 T C 1.693 176.396 174.700 0.005 0.000 1.044 205 T CA 0.920 63.095 62.100 0.124 0.000 1.139 205 T CB -0.157 68.832 68.868 0.200 0.000 0.867 205 T HN 0.184 nan 8.240 nan 0.000 0.454 206 L N 0.708 121.763 121.223 -0.280 0.000 2.072 206 L HA 0.035 4.361 4.340 -0.023 0.000 0.205 206 L C 2.202 178.830 176.870 -0.404 0.000 1.079 206 L CA 1.586 55.990 54.840 -0.726 0.000 0.752 206 L CB -0.872 40.377 42.059 -1.351 0.000 0.906 206 L HN 0.323 nan 8.230 nan 0.000 0.436 207 L N -0.889 120.136 121.223 -0.329 0.000 1.970 207 L HA -0.276 4.051 4.340 -0.023 0.000 0.212 207 L C 2.617 179.365 176.870 -0.204 0.000 1.071 207 L CA 1.385 56.041 54.840 -0.305 0.000 0.751 207 L CB -0.739 41.091 42.059 -0.383 0.000 0.889 207 L HN 0.126 nan 8.230 nan 0.000 0.432 208 F N -0.856 119.033 119.950 -0.102 0.000 2.161 208 F HA -0.289 4.223 4.527 -0.024 0.000 0.300 208 F C 2.545 178.383 175.800 0.064 0.000 1.089 208 F CA 1.264 59.245 58.000 -0.031 0.000 1.282 208 F CB -0.647 38.414 39.000 0.101 0.000 1.010 208 F HN 0.119 nan 8.300 nan 0.000 0.485 209 M N -0.336 119.416 119.600 0.253 0.000 2.279 209 M HA -0.119 4.348 4.480 -0.023 0.000 0.264 209 M C 1.843 178.179 176.300 0.061 0.000 1.062 209 M CA 1.334 56.764 55.300 0.218 0.000 1.099 209 M CB -0.618 32.085 32.600 0.173 0.000 1.394 209 M HN 0.019 nan 8.290 nan 0.000 0.426 210 V N 0.309 120.211 119.914 -0.020 0.000 2.535 210 V HA -0.203 3.903 4.120 -0.023 0.000 0.246 210 V C 2.314 178.408 176.094 -0.001 0.000 1.045 210 V CA 0.801 63.070 62.300 -0.051 0.000 1.058 210 V CB -0.526 31.226 31.823 -0.119 0.000 0.689 210 V HN 0.311 nan 8.190 nan 0.000 0.461 211 L N -0.133 121.093 121.223 0.005 0.000 2.109 211 L HA -0.083 4.243 4.340 -0.023 0.000 0.207 211 L C 2.122 179.097 176.870 0.175 0.000 1.086 211 L CA 1.695 56.556 54.840 0.034 0.000 0.760 211 L CB -0.915 41.036 42.059 -0.179 0.000 0.910 211 L HN 0.286 nan 8.230 nan 0.000 0.437 212 D N -0.653 119.888 120.400 0.235 0.000 2.084 212 D HA -0.132 4.494 4.640 -0.023 0.000 0.194 212 D C 2.388 178.783 176.300 0.158 0.000 0.990 212 D CA 1.314 55.483 54.000 0.281 0.000 0.826 212 D CB -0.183 40.855 40.800 0.397 0.000 0.971 212 D HN 0.087 nan 8.370 nan 0.000 0.453 213 V N 1.606 121.567 119.914 0.080 0.000 2.287 213 V HA -0.270 3.836 4.120 -0.023 0.000 0.248 213 V C 2.655 178.790 176.094 0.070 0.000 1.053 213 V CA 2.220 64.536 62.300 0.027 0.000 1.027 213 V CB -0.790 31.016 31.823 -0.029 0.000 0.646 213 V HN 0.252 nan 8.190 nan 0.000 0.447 214 S N 1.234 116.982 115.700 0.080 0.000 2.368 214 S HA -0.080 4.376 4.470 -0.023 0.000 0.224 214 S C 2.079 176.779 174.600 0.167 0.000 1.029 214 S CA 1.128 59.390 58.200 0.103 0.000 0.988 214 S CB -0.664 62.582 63.200 0.078 0.000 0.838 214 S HN 0.588 nan 8.310 nan 0.000 0.462 215 A N 1.498 124.425 122.820 0.178 0.000 2.178 215 A HA 0.053 4.360 4.320 -0.023 0.000 0.218 215 A C 2.009 179.688 177.584 0.159 0.000 1.157 215 A CA 1.227 53.384 52.037 0.200 0.000 0.689 215 A CB -0.279 18.827 19.000 0.177 0.000 0.787 215 A HN 0.633 nan 8.150 nan 0.000 0.465 216 K N -1.776 118.731 120.400 0.178 0.000 2.401 216 K HA 0.180 4.487 4.320 -0.023 0.000 0.230 216 K C 1.596 178.379 176.600 0.305 0.000 1.183 216 K CA 0.648 57.055 56.287 0.200 0.000 0.798 216 K CB -0.147 32.449 32.500 0.159 0.000 1.455 216 K HN 0.064 nan 8.250 nan 0.000 0.430 217 V N 1.718 121.763 119.914 0.218 0.000 2.490 217 V HA -0.174 3.933 4.120 -0.023 0.000 0.250 217 V C 2.146 178.394 176.094 0.256 0.000 1.061 217 V CA 2.300 64.725 62.300 0.207 0.000 1.064 217 V CB -0.950 30.877 31.823 0.006 0.000 0.670 217 V HN 0.591 nan 8.190 nan 0.000 0.461 218 G N -0.819 108.104 108.800 0.206 0.000 2.404 218 G HA2 -0.232 3.715 3.960 -0.023 0.000 0.213 218 G HA3 -0.232 3.715 3.960 -0.023 0.000 0.213 218 G C 1.505 176.531 174.900 0.210 0.000 1.189 218 G CA 0.731 45.932 45.100 0.170 0.000 0.796 218 G HN 0.470 nan 8.290 nan 0.000 0.532 219 F N 2.597 122.603 119.950 0.094 0.000 2.161 219 F HA 0.006 4.520 4.527 -0.021 0.000 0.300 219 F C 2.475 178.300 175.800 0.043 0.000 1.089 219 F CA 1.676 59.715 58.000 0.063 0.000 1.282 219 F CB -0.393 38.665 39.000 0.097 0.000 1.010 219 F HN 0.110 nan 8.300 nan 0.000 0.485 220 G N 0.904 109.951 108.800 0.412 0.000 2.421 220 G HA2 -0.217 3.730 3.960 -0.023 0.000 0.216 220 G HA3 -0.217 3.730 3.960 -0.023 0.000 0.216 220 G C 1.804 176.664 174.900 -0.067 0.000 1.171 220 G CA 1.060 46.266 45.100 0.178 0.000 0.775 220 G HN 0.437 nan 8.290 nan 0.000 0.543 221 L N 0.122 121.444 121.223 0.164 0.000 1.994 221 L HA -0.063 4.264 4.340 -0.023 0.000 0.208 221 L C 2.934 179.776 176.870 -0.046 0.000 1.071 221 L CA 0.960 55.864 54.840 0.107 0.000 0.745 221 L CB -0.444 41.713 42.059 0.164 0.000 0.892 221 L HN 0.212 nan 8.230 nan 0.000 0.431 222 I N -0.478 120.042 120.570 -0.084 0.000 2.194 222 I HA -0.352 3.805 4.170 -0.023 0.000 0.246 222 I C 2.524 178.501 176.117 -0.232 0.000 1.093 222 I CA 1.260 62.470 61.300 -0.151 0.000 1.355 222 I CB -0.273 37.612 38.000 -0.192 0.000 1.046 222 I HN 0.256 nan 8.210 nan 0.000 0.413 223 L N 0.814 121.835 121.223 -0.337 0.000 1.988 223 L HA -0.120 4.207 4.340 -0.023 0.000 0.207 223 L C 2.145 178.808 176.870 -0.345 0.000 1.071 223 L CA 1.802 56.404 54.840 -0.397 0.000 0.744 223 L CB -0.473 41.293 42.059 -0.489 0.000 0.893 223 L HN 0.110 nan 8.230 nan 0.000 0.433 224 L N -0.412 120.585 121.223 -0.377 0.000 2.633 224 L HA -0.103 4.224 4.340 -0.023 0.000 0.235 224 L C 2.694 179.452 176.870 -0.185 0.000 1.163 224 L CA 0.782 55.370 54.840 -0.419 0.000 0.859 224 L CB -0.864 40.775 42.059 -0.700 0.000 0.973 224 L HN 0.388 nan 8.230 nan 0.000 0.451 225 R N -0.583 119.841 120.500 -0.125 0.000 2.225 225 R HA 0.157 4.484 4.340 -0.023 0.000 0.194 225 R C 1.468 177.736 176.300 -0.053 0.000 0.957 225 R CA 0.803 56.877 56.100 -0.044 0.000 1.042 225 R CB -0.221 30.068 30.300 -0.019 0.000 1.004 225 R HN 0.261 nan 8.270 nan 0.000 0.509 226 S N -0.481 115.159 115.700 -0.100 0.000 2.646 226 S HA 0.528 4.984 4.470 -0.023 0.000 0.273 226 S C 0.536 175.083 174.600 -0.088 0.000 1.168 226 S CA 0.244 58.387 58.200 -0.095 0.000 1.013 226 S CB 0.640 63.763 63.200 -0.129 0.000 1.098 226 S HN 0.841 nan 8.310 nan 0.000 0.544 227 R N 0.408 120.859 120.500 -0.081 0.000 2.308 227 R HA 0.662 4.989 4.340 -0.023 0.000 0.325 227 R C 0.209 176.447 176.300 -0.104 0.000 1.161 227 R CA 0.087 56.152 56.100 -0.059 0.000 1.022 227 R CB -1.010 29.267 30.300 -0.038 0.000 1.091 227 R HN 0.925 nan 8.270 nan 0.000 0.497 228 A N 2.314 125.071 122.820 -0.105 0.000 3.078 228 A HA 0.608 4.915 4.320 -0.023 0.000 0.279 228 A C 1.069 178.716 177.584 0.105 0.000 1.594 228 A CA 0.417 52.319 52.037 -0.226 0.000 1.301 228 A CB -1.697 17.096 19.000 -0.345 0.000 1.162 228 A HN 2.602 nan 8.150 nan 0.000 0.585 229 I N -1.094 119.530 120.570 0.090 0.000 8.460 229 I HA 0.244 4.401 4.170 -0.023 0.000 0.126 229 I C 1.395 177.603 176.117 0.152 0.000 1.782 229 I CA 0.944 62.353 61.300 0.183 0.000 2.151 229 I CB -2.244 35.971 38.000 0.359 0.000 3.701 229 I HN 2.507 nan 8.210 nan 0.000 0.203 230 F N 1.523 121.520 119.950 0.080 0.000 2.896 230 F HA 0.253 4.767 4.527 -0.023 0.000 0.368 230 F C 1.919 177.751 175.800 0.053 0.000 0.642 230 F CA 2.845 60.878 58.000 0.054 0.000 0.998 230 F CB -1.801 37.227 39.000 0.047 0.000 1.517 230 F HN 3.412 nan 8.300 nan 0.000 0.302 231 G N -2.942 105.902 108.800 0.074 0.000 2.488 231 G HA2 0.892 4.839 3.960 -0.023 0.000 0.301 231 G HA3 0.892 4.839 3.960 -0.023 0.000 0.301 231 G C -0.983 173.966 174.900 0.081 0.000 1.339 231 G CA 1.463 46.603 45.100 0.066 0.000 0.803 231 G HN 2.535 nan 8.290 nan 0.000 0.482 232 E N 0.000 120.245 120.200 0.075 0.000 2.725 232 E HA 0.000 4.336 4.350 -0.023 0.000 0.291 232 E CA 0.000 56.454 56.400 0.091 0.000 0.976 232 E CB 0.000 29.730 29.700 0.050 0.000 0.812 232 E HN 0.000 nan 8.360 nan 0.000 0.440