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 1u56_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKGTIVGTWI KTLRDLYGND VVDESLKSVG WEPDRVITPL EDIDDDEVRR DATA SEQUENCE IFAKVSEKTG KNVNEIWREV GRQNIKTFSE WFPSYFAGRR LVNFLMMMDE DATA SEQUENCE VHLQLTKMIK GATPPRLIAK PVAKDAIEME YVSKRKMYDY FLGLIEGSSK DATA SEQUENCE FFKEEISVEE VERGEKDGFS RLKVRIKFKN PVF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.348 55.300 0.079 0.000 0.988 1 M CB 0.000 32.654 32.600 0.089 0.000 1.302 2 K N 0.941 121.353 120.400 0.020 0.000 2.382 2 K HA 0.202 4.524 4.320 0.004 0.000 0.275 2 K C 1.143 177.745 176.600 0.002 0.000 1.009 2 K CA 0.406 56.701 56.287 0.013 0.000 0.970 2 K CB 0.556 33.062 32.500 0.010 0.000 0.934 2 K HN 0.931 nan 8.250 nan 0.000 0.479 3 G N 2.178 110.991 108.800 0.022 0.000 2.462 3 G HA2 -0.250 3.712 3.960 0.004 0.000 0.220 3 G HA3 -0.250 3.712 3.960 0.004 0.000 0.220 3 G C 1.333 176.267 174.900 0.057 0.000 1.121 3 G CA 1.132 46.252 45.100 0.033 0.000 0.758 3 G HN 0.592 nan 8.290 nan 0.000 0.559 4 T N 1.197 115.795 114.554 0.073 0.000 2.607 4 T HA -0.208 4.144 4.350 0.004 0.000 0.267 4 T C 2.255 177.047 174.700 0.153 0.000 1.049 4 T CA 1.364 63.565 62.100 0.168 0.000 1.162 4 T CB -0.201 68.762 68.868 0.158 0.000 0.863 4 T HN 0.197 nan 8.240 nan 0.000 0.424 5 I N 1.044 121.595 120.570 -0.031 0.000 2.315 5 I HA -0.081 4.091 4.170 0.004 0.000 0.248 5 I C 2.253 177.948 176.117 -0.704 0.000 1.117 5 I CA 0.917 62.037 61.300 -0.300 0.000 1.404 5 I CB -0.364 37.378 38.000 -0.431 0.000 1.071 5 I HN 0.043 nan 8.210 nan 0.000 0.419 6 V N 0.929 120.568 119.914 -0.458 0.000 2.407 6 V HA -0.185 3.937 4.120 0.004 0.000 0.248 6 V C 2.587 178.755 176.094 0.122 0.000 1.055 6 V CA 1.790 64.002 62.300 -0.146 0.000 1.049 6 V CB -1.836 30.078 31.823 0.150 0.000 0.662 6 V HN 0.581 nan 8.190 nan 0.000 0.455 7 G N 0.564 109.448 108.800 0.140 0.000 2.418 7 G HA2 -0.293 3.669 3.960 0.004 0.000 0.217 7 G HA3 -0.293 3.669 3.960 0.004 0.000 0.217 7 G C 1.807 176.892 174.900 0.308 0.000 1.158 7 G CA 1.717 46.992 45.100 0.293 0.000 0.771 7 G HN 0.579 nan 8.290 nan 0.000 0.545 8 T N -2.607 112.025 114.554 0.129 0.000 2.821 8 T HA -0.146 4.206 4.350 0.004 0.000 0.267 8 T C 2.028 176.757 174.700 0.049 0.000 1.046 8 T CA 1.210 63.201 62.100 -0.182 0.000 1.139 8 T CB -0.341 68.367 68.868 -0.267 0.000 0.871 8 T HN 0.320 nan 8.240 nan 0.000 0.454 9 W N 1.578 122.945 121.300 0.112 0.000 2.355 9 W HA 0.124 4.787 4.660 0.004 0.000 0.309 9 W C 2.310 178.884 176.519 0.091 0.000 1.206 9 W CA -0.548 56.889 57.345 0.153 0.000 1.284 9 W CB -1.133 28.513 29.460 0.309 0.000 1.145 9 W HN 0.223 nan 8.180 nan 0.000 0.502 10 I N 0.585 121.378 120.570 0.372 0.000 2.226 10 I HA -0.266 3.906 4.170 0.004 0.000 0.245 10 I C 2.406 178.612 176.117 0.149 0.000 1.100 10 I CA 1.409 62.857 61.300 0.247 0.000 1.374 10 I CB -1.513 36.664 38.000 0.296 0.000 1.057 10 I HN -0.021 nan 8.210 nan 0.000 0.413 11 K N 0.956 121.440 120.400 0.139 0.000 2.057 11 K HA -0.152 4.170 4.320 0.004 0.000 0.207 11 K C 1.988 178.581 176.600 -0.011 0.000 1.049 11 K CA 1.799 58.130 56.287 0.074 0.000 0.931 11 K CB -0.239 32.295 32.500 0.055 0.000 0.714 11 K HN 0.259 nan 8.250 nan 0.000 0.440 12 T N 2.216 116.752 114.554 -0.030 0.000 2.777 12 T HA -0.068 4.285 4.350 0.004 0.000 0.266 12 T C 1.979 176.626 174.700 -0.088 0.000 1.040 12 T CA 1.118 63.179 62.100 -0.066 0.000 1.141 12 T CB -0.089 68.772 68.868 -0.011 0.000 0.868 12 T HN 0.156 nan 8.240 nan 0.000 0.444 13 L N 0.373 121.570 121.223 -0.043 0.000 2.046 13 L HA -0.103 4.240 4.340 0.004 0.000 0.208 13 L C 2.885 179.716 176.870 -0.065 0.000 1.077 13 L CA 1.410 56.207 54.840 -0.071 0.000 0.747 13 L CB -0.419 41.583 42.059 -0.095 0.000 0.896 13 L HN 0.175 nan 8.230 nan 0.000 0.432 14 R N -0.246 120.235 120.500 -0.032 0.000 2.075 14 R HA -0.143 4.199 4.340 0.004 0.000 0.232 14 R C 1.840 178.100 176.300 -0.066 0.000 1.126 14 R CA 1.414 57.502 56.100 -0.020 0.000 0.963 14 R CB -0.335 29.973 30.300 0.014 0.000 0.858 14 R HN 0.373 nan 8.270 nan 0.000 0.435 15 D N 0.538 120.880 120.400 -0.096 0.000 2.178 15 D HA -0.098 4.544 4.640 0.004 0.000 0.202 15 D C 1.918 178.100 176.300 -0.198 0.000 0.974 15 D CA 0.992 54.920 54.000 -0.119 0.000 0.841 15 D CB 0.079 40.810 40.800 -0.115 0.000 0.953 15 D HN 0.216 nan 8.370 nan 0.000 0.478 16 L N -1.025 119.992 121.223 -0.343 0.000 2.145 16 L HA -0.045 4.297 4.340 0.004 0.000 0.201 16 L C 1.224 177.700 176.870 -0.658 0.000 1.075 16 L CA 0.771 55.232 54.840 -0.631 0.000 0.773 16 L CB -0.092 41.311 42.059 -1.094 0.000 0.936 16 L HN 0.030 nan 8.230 nan 0.000 0.451 17 Y N -0.238 120.011 120.300 -0.084 0.000 2.636 17 Y HA 0.487 5.040 4.550 0.004 0.000 0.260 17 Y C 1.102 176.960 175.900 -0.069 0.000 1.177 17 Y CA -0.203 57.846 58.100 -0.085 0.000 1.209 17 Y CB 0.177 38.565 38.460 -0.121 0.000 1.166 17 Y HN 0.159 nan 8.280 nan 0.000 0.531 18 G N 1.074 109.886 108.800 0.021 0.000 2.819 18 G HA2 -0.299 3.663 3.960 0.004 0.000 0.682 18 G HA3 -0.299 3.663 3.960 0.004 0.000 0.682 18 G C 0.298 175.210 174.900 0.020 0.000 1.481 18 G CA -0.133 44.975 45.100 0.014 0.000 0.904 18 G HN 0.338 nan 8.290 nan 0.000 0.563 19 N N 0.339 119.047 118.700 0.013 0.000 2.188 19 N HA -0.081 4.662 4.740 0.004 0.000 0.184 19 N C 1.687 177.205 175.510 0.012 0.000 1.018 19 N CA 1.570 54.630 53.050 0.017 0.000 0.858 19 N CB -0.223 38.274 38.487 0.018 0.000 0.989 19 N HN 0.613 nan 8.380 nan 0.000 0.426 20 D N 0.962 121.367 120.400 0.007 0.000 2.106 20 D HA -0.113 4.530 4.640 0.004 0.000 0.191 20 D C 2.138 178.431 176.300 -0.012 0.000 0.997 20 D CA 0.762 54.761 54.000 -0.001 0.000 0.834 20 D CB -0.488 40.310 40.800 -0.003 0.000 0.956 20 D HN -0.010 nan 8.370 nan 0.000 0.448 21 V N 0.555 120.460 119.914 -0.014 0.000 2.332 21 V HA -0.208 3.914 4.120 0.004 0.000 0.248 21 V C 2.599 178.659 176.094 -0.057 0.000 1.055 21 V CA 1.091 63.365 62.300 -0.043 0.000 1.038 21 V CB -0.430 31.368 31.823 -0.042 0.000 0.651 21 V HN 0.063 nan 8.190 nan 0.000 0.450 22 V N 0.002 119.899 119.914 -0.027 0.000 2.307 22 V HA -0.221 3.902 4.120 0.004 0.000 0.245 22 V C 2.307 178.394 176.094 -0.011 0.000 1.045 22 V CA 2.088 64.370 62.300 -0.030 0.000 1.024 22 V CB -0.725 31.103 31.823 0.007 0.000 0.651 22 V HN 0.550 nan 8.190 nan 0.000 0.449 23 D N -0.032 120.374 120.400 0.010 0.000 2.106 23 D HA -0.187 4.455 4.640 0.004 0.000 0.191 23 D C 2.206 178.511 176.300 0.009 0.000 0.997 23 D CA 1.347 55.363 54.000 0.027 0.000 0.834 23 D CB -0.211 40.604 40.800 0.025 0.000 0.956 23 D HN 0.418 nan 8.370 nan 0.000 0.448 24 E N 0.589 120.780 120.200 -0.015 0.000 2.153 24 E HA -0.084 4.269 4.350 0.004 0.000 0.194 24 E C 2.234 178.800 176.600 -0.056 0.000 0.988 24 E CA 0.433 56.815 56.400 -0.030 0.000 0.811 24 E CB -0.102 29.574 29.700 -0.039 0.000 0.746 24 E HN 0.146 nan 8.360 nan 0.000 0.466 25 S N 0.736 116.387 115.700 -0.082 0.000 2.371 25 S HA -0.093 4.380 4.470 0.004 0.000 0.224 25 S C 1.967 176.473 174.600 -0.157 0.000 1.029 25 S CA 0.609 58.727 58.200 -0.137 0.000 0.978 25 S CB -0.058 63.031 63.200 -0.186 0.000 0.833 25 S HN 0.080 nan 8.310 nan 0.000 0.466 26 L N 1.765 122.932 121.223 -0.093 0.000 2.056 26 L HA 0.016 4.358 4.340 0.004 0.000 0.207 26 L C 2.195 179.081 176.870 0.026 0.000 1.078 26 L CA 1.576 56.386 54.840 -0.051 0.000 0.749 26 L CB -0.669 41.518 42.059 0.213 0.000 0.901 26 L HN 0.167 nan 8.230 nan 0.000 0.433 27 K N -0.299 120.126 120.400 0.041 0.000 2.032 27 K HA -0.156 4.166 4.320 0.004 0.000 0.209 27 K C 2.056 178.665 176.600 0.015 0.000 1.048 27 K CA 1.723 58.041 56.287 0.053 0.000 0.927 27 K CB -0.466 32.053 32.500 0.033 0.000 0.712 27 K HN 0.429 nan 8.250 nan 0.000 0.441 28 S N 0.666 116.346 115.700 -0.032 0.000 2.571 28 S HA -0.076 4.397 4.470 0.004 0.000 0.245 28 S C 1.472 176.036 174.600 -0.059 0.000 0.976 28 S CA 1.042 59.214 58.200 -0.046 0.000 0.954 28 S CB -0.525 62.634 63.200 -0.068 0.000 0.756 28 S HN 0.220 nan 8.310 nan 0.000 0.535 29 V N -3.896 115.972 119.914 -0.078 0.000 3.166 29 V HA 0.726 4.849 4.120 0.004 0.000 0.332 29 V C 0.816 176.947 176.094 0.062 0.000 1.434 29 V CA -0.277 61.969 62.300 -0.089 0.000 1.121 29 V CB -0.634 31.001 31.823 -0.313 0.000 1.062 29 V HN 0.707 nan 8.190 nan 0.000 0.489 30 G N 0.156 109.029 108.800 0.122 0.000 2.385 30 G HA2 -0.250 3.713 3.960 0.004 0.000 0.294 30 G HA3 -0.250 3.713 3.960 0.004 0.000 0.294 30 G C -0.764 174.384 174.900 0.413 0.000 1.070 30 G CA 0.409 45.630 45.100 0.202 0.000 1.172 30 G HN 0.760 nan 8.290 nan 0.000 0.516 31 W N -0.073 121.244 121.300 0.028 0.000 3.259 31 W HA 0.527 5.189 4.660 0.004 0.000 0.331 31 W C -0.054 176.481 176.519 0.026 0.000 1.144 31 W CA -1.195 56.169 57.345 0.033 0.000 1.227 31 W CB 1.271 30.756 29.460 0.042 0.000 1.371 31 W HN 0.157 nan 8.180 nan 0.000 0.491 32 E N 3.605 123.928 120.200 0.205 0.000 2.338 32 E HA 0.112 4.464 4.350 0.004 0.000 0.272 32 E C -1.530 175.159 176.600 0.147 0.000 1.029 32 E CA -1.359 55.119 56.400 0.130 0.000 0.872 32 E CB 1.056 30.793 29.700 0.061 0.000 1.015 32 E HN 0.048 nan 8.360 nan 0.000 0.417 33 P HA -0.196 nan 4.420 nan 0.000 0.218 33 P C 0.360 177.719 177.300 0.099 0.000 1.150 33 P CA 1.528 64.690 63.100 0.104 0.000 0.841 33 P CB 0.221 31.961 31.700 0.067 0.000 0.784 34 D N -2.784 117.660 120.400 0.073 0.000 2.501 34 D HA 0.017 4.660 4.640 0.004 0.000 0.226 34 D C 0.433 176.755 176.300 0.036 0.000 1.198 34 D CA -0.483 53.550 54.000 0.055 0.000 0.830 34 D CB -0.813 40.008 40.800 0.035 0.000 1.014 34 D HN 0.012 nan 8.370 nan 0.000 0.496 35 R N 0.487 121.009 120.500 0.036 0.000 2.583 35 R HA 0.122 4.464 4.340 0.004 0.000 0.274 35 R C -0.786 175.491 176.300 -0.037 0.000 0.998 35 R CA 0.058 56.135 56.100 -0.038 0.000 1.081 35 R CB 0.564 30.781 30.300 -0.139 0.000 0.940 35 R HN -0.075 nan 8.270 nan 0.000 0.413 36 V N 7.663 127.542 119.914 -0.059 0.000 2.277 36 V HA 0.214 4.336 4.120 0.004 0.000 0.269 36 V C 0.507 176.561 176.094 -0.067 0.000 1.036 36 V CA -0.511 61.764 62.300 -0.041 0.000 0.821 36 V CB 0.629 32.430 31.823 -0.036 0.000 1.052 36 V HN 0.653 nan 8.190 nan 0.000 0.462 37 I N 4.413 124.948 120.570 -0.058 0.000 2.692 37 I HA 0.211 4.384 4.170 0.004 0.000 0.284 37 I C 1.015 177.117 176.117 -0.025 0.000 1.159 37 I CA 0.466 61.727 61.300 -0.065 0.000 1.423 37 I CB 1.045 39.030 38.000 -0.024 0.000 1.380 37 I HN 0.646 nan 8.210 nan 0.000 0.580 38 T N 2.073 116.610 114.554 -0.029 0.000 2.918 38 T HA 0.379 4.731 4.350 0.004 0.000 0.286 38 T C -2.010 172.698 174.700 0.013 0.000 1.026 38 T CA -2.031 60.061 62.100 -0.013 0.000 1.031 38 T CB 1.937 70.790 68.868 -0.025 0.000 1.046 38 T HN 0.251 nan 8.240 nan 0.000 0.479 39 P HA -0.139 nan 4.420 nan 0.000 0.214 39 P C 1.337 178.655 177.300 0.030 0.000 1.172 39 P CA 1.091 64.219 63.100 0.047 0.000 0.925 39 P CB -0.020 31.706 31.700 0.043 0.000 0.793 40 L N -1.485 119.747 121.223 0.015 0.000 2.558 40 L HA 0.105 4.447 4.340 0.004 0.000 0.225 40 L C 1.109 177.983 176.870 0.007 0.000 1.128 40 L CA 0.495 55.341 54.840 0.010 0.000 0.868 40 L CB -1.989 40.072 42.059 0.005 0.000 1.006 40 L HN 0.172 nan 8.230 nan 0.000 0.454 41 E N 1.843 122.044 120.200 0.001 0.000 2.493 41 E HA -0.072 4.280 4.350 0.004 0.000 0.255 41 E C -0.540 176.064 176.600 0.007 0.000 0.999 41 E CA -0.089 56.307 56.400 -0.007 0.000 0.934 41 E CB 0.532 30.215 29.700 -0.029 0.000 0.940 41 E HN 0.141 nan 8.360 nan 0.000 0.473 42 D N 5.332 125.740 120.400 0.013 0.000 2.295 42 D HA 0.172 4.814 4.640 0.004 0.000 0.248 42 D C -0.027 176.306 176.300 0.054 0.000 1.154 42 D CA -0.094 53.926 54.000 0.034 0.000 0.857 42 D CB 0.738 41.557 40.800 0.032 0.000 1.117 42 D HN 0.326 nan 8.370 nan 0.000 0.468 43 I N 1.549 122.175 120.570 0.093 0.000 2.493 43 I HA 0.143 4.315 4.170 0.004 0.000 0.298 43 I C 0.341 176.566 176.117 0.180 0.000 0.998 43 I CA -0.827 60.572 61.300 0.165 0.000 1.137 43 I CB 1.681 39.831 38.000 0.251 0.000 1.310 43 I HN 0.232 nan 8.210 nan 0.000 0.445 44 D N 3.208 123.730 120.400 0.203 0.000 2.348 44 D HA 0.108 4.750 4.640 0.004 0.000 0.253 44 D C 0.728 177.135 176.300 0.178 0.000 1.161 44 D CA 0.085 54.182 54.000 0.162 0.000 0.876 44 D CB 1.086 41.971 40.800 0.141 0.000 1.160 44 D HN 0.378 nan 8.370 nan 0.000 0.459 45 D N 1.980 122.464 120.400 0.140 0.000 2.133 45 D HA -0.217 4.425 4.640 0.004 0.000 0.192 45 D C 1.364 177.733 176.300 0.116 0.000 1.001 45 D CA 1.090 55.171 54.000 0.136 0.000 0.844 45 D CB -0.004 40.844 40.800 0.080 0.000 0.944 45 D HN 0.583 nan 8.370 nan 0.000 0.447 46 D N 0.561 121.013 120.400 0.087 0.000 2.158 46 D HA -0.207 4.435 4.640 0.004 0.000 0.197 46 D C 1.599 177.937 176.300 0.063 0.000 0.995 46 D CA 1.039 55.077 54.000 0.063 0.000 0.846 46 D CB 0.079 40.910 40.800 0.051 0.000 0.941 46 D HN 0.350 nan 8.370 nan 0.000 0.456 47 E N -0.223 120.032 120.200 0.092 0.000 2.077 47 E HA -0.130 4.222 4.350 0.004 0.000 0.193 47 E C 2.398 178.994 176.600 -0.007 0.000 0.989 47 E CA 0.785 57.211 56.400 0.043 0.000 0.800 47 E CB 0.154 29.959 29.700 0.175 0.000 0.746 47 E HN 0.179 nan 8.360 nan 0.000 0.452 48 V N 1.484 121.477 119.914 0.131 0.000 2.343 48 V HA -0.283 3.839 4.120 0.004 0.000 0.247 48 V C 2.476 178.680 176.094 0.183 0.000 1.051 48 V CA 2.022 64.450 62.300 0.214 0.000 1.036 48 V CB -0.607 31.434 31.823 0.362 0.000 0.654 48 V HN 0.253 nan 8.190 nan 0.000 0.451 49 R N 0.312 120.881 120.500 0.116 0.000 2.080 49 R HA -0.232 4.111 4.340 0.004 0.000 0.236 49 R C 2.505 178.848 176.300 0.071 0.000 1.137 49 R CA 2.119 58.275 56.100 0.094 0.000 0.943 49 R CB -0.285 30.049 30.300 0.057 0.000 0.846 49 R HN 0.378 nan 8.270 nan 0.000 0.431 50 R N 0.243 120.751 120.500 0.013 0.000 2.083 50 R HA -0.091 4.252 4.340 0.004 0.000 0.237 50 R C 2.414 178.667 176.300 -0.078 0.000 1.137 50 R CA 2.075 58.152 56.100 -0.038 0.000 0.951 50 R CB -0.398 29.862 30.300 -0.068 0.000 0.851 50 R HN 0.330 nan 8.270 nan 0.000 0.434 51 I N -0.347 120.154 120.570 -0.115 0.000 2.163 51 I HA -0.308 3.865 4.170 0.004 0.000 0.243 51 I C 1.779 177.780 176.117 -0.194 0.000 1.085 51 I CA 1.427 62.608 61.300 -0.199 0.000 1.347 51 I CB -0.279 37.558 38.000 -0.272 0.000 1.044 51 I HN 0.096 nan 8.210 nan 0.000 0.408 52 F N 0.868 120.659 119.950 -0.266 0.000 2.234 52 F HA -0.146 4.383 4.527 0.003 0.000 0.299 52 F C 2.549 178.189 175.800 -0.267 0.000 1.087 52 F CA 1.226 59.013 58.000 -0.355 0.000 1.340 52 F CB -0.722 37.976 39.000 -0.505 0.000 1.031 52 F HN 0.001 nan 8.300 nan 0.000 0.500 53 A N -0.461 122.350 122.820 -0.016 0.000 1.898 53 A HA -0.212 4.110 4.320 0.004 0.000 0.216 53 A C 2.165 179.686 177.584 -0.105 0.000 1.181 53 A CA 1.785 53.793 52.037 -0.048 0.000 0.620 53 A CB -0.535 18.449 19.000 -0.026 0.000 0.819 53 A HN 0.197 nan 8.150 nan 0.000 0.442 54 K N -0.102 120.219 120.400 -0.131 0.000 2.057 54 K HA -0.022 4.300 4.320 0.004 0.000 0.206 54 K C 1.689 178.170 176.600 -0.198 0.000 1.050 54 K CA 1.610 57.809 56.287 -0.147 0.000 0.935 54 K CB -0.699 31.713 32.500 -0.146 0.000 0.715 54 K HN 0.186 nan 8.250 nan 0.000 0.439 55 V N 0.481 120.228 119.914 -0.279 0.000 2.392 55 V HA -0.236 3.886 4.120 0.004 0.000 0.249 55 V C 2.381 178.248 176.094 -0.377 0.000 1.059 55 V CA 2.082 64.153 62.300 -0.382 0.000 1.051 55 V CB -0.721 30.763 31.823 -0.565 0.000 0.658 55 V HN 0.476 nan 8.190 nan 0.000 0.455 56 S N -0.736 114.787 115.700 -0.296 0.000 2.368 56 S HA -0.278 4.195 4.470 0.004 0.000 0.225 56 S C 2.074 176.567 174.600 -0.179 0.000 1.030 56 S CA 2.101 60.164 58.200 -0.229 0.000 0.999 56 S CB -0.241 62.874 63.200 -0.142 0.000 0.844 56 S HN 0.743 nan 8.310 nan 0.000 0.459 57 E N 0.288 120.399 120.200 -0.149 0.000 2.023 57 E HA -0.240 4.112 4.350 0.004 0.000 0.196 57 E C 2.031 178.560 176.600 -0.120 0.000 1.003 57 E CA 1.488 57.820 56.400 -0.113 0.000 0.809 57 E CB -0.248 29.394 29.700 -0.096 0.000 0.755 57 E HN 0.322 nan 8.360 nan 0.000 0.449 58 K N -0.086 120.229 120.400 -0.142 0.000 2.283 58 K HA -0.085 4.237 4.320 0.004 0.000 0.202 58 K C 1.853 178.367 176.600 -0.144 0.000 1.048 58 K CA 1.811 58.020 56.287 -0.129 0.000 0.948 58 K CB -0.221 32.200 32.500 -0.131 0.000 0.742 58 K HN 0.356 nan 8.250 nan 0.000 0.458 59 T N -5.558 108.875 114.554 -0.202 0.000 3.034 59 T HA 0.284 4.636 4.350 0.004 0.000 0.248 59 T C 1.591 176.207 174.700 -0.140 0.000 1.040 59 T CA 0.573 62.548 62.100 -0.207 0.000 1.107 59 T CB 0.321 68.950 68.868 -0.398 0.000 0.932 59 T HN 0.231 nan 8.240 nan 0.000 0.474 60 G N 1.755 110.476 108.800 -0.132 0.000 2.279 60 G HA2 -0.225 3.738 3.960 0.004 0.000 0.223 60 G HA3 -0.225 3.738 3.960 0.004 0.000 0.223 60 G C 0.083 174.935 174.900 -0.081 0.000 1.015 60 G CA -0.042 45.005 45.100 -0.087 0.000 0.621 60 G HN 0.692 nan 8.290 nan 0.000 0.506 61 K N 1.879 122.216 120.400 -0.105 0.000 2.355 61 K HA 0.282 4.605 4.320 0.004 0.000 0.270 61 K C 0.801 177.357 176.600 -0.074 0.000 1.003 61 K CA 0.081 56.322 56.287 -0.076 0.000 0.957 61 K CB 0.479 32.929 32.500 -0.083 0.000 0.939 61 K HN 0.544 nan 8.250 nan 0.000 0.482 62 N N 1.335 120.016 118.700 -0.032 0.000 2.444 62 N HA -0.046 4.697 4.740 0.004 0.000 0.255 62 N C 0.914 176.422 175.510 -0.003 0.000 1.255 62 N CA -0.177 52.864 53.050 -0.015 0.000 0.933 62 N CB 0.997 39.490 38.487 0.010 0.000 1.143 62 N HN 0.184 nan 8.380 nan 0.000 0.453 63 V N 2.698 122.619 119.914 0.013 0.000 2.250 63 V HA -0.352 3.770 4.120 0.004 0.000 0.250 63 V C 1.939 178.119 176.094 0.143 0.000 1.060 63 V CA 2.445 64.776 62.300 0.051 0.000 1.030 63 V CB -1.121 30.759 31.823 0.095 0.000 0.643 63 V HN 0.713 nan 8.190 nan 0.000 0.445 64 N N -0.141 118.656 118.700 0.162 0.000 2.149 64 N HA -0.186 4.557 4.740 0.004 0.000 0.188 64 N C 1.811 177.433 175.510 0.187 0.000 1.019 64 N CA 1.500 54.672 53.050 0.204 0.000 0.857 64 N CB -0.277 38.289 38.487 0.132 0.000 0.997 64 N HN 0.607 nan 8.380 nan 0.000 0.426 65 E N 0.100 120.370 120.200 0.117 0.000 2.106 65 E HA -0.058 4.294 4.350 0.004 0.000 0.192 65 E C 1.760 178.433 176.600 0.122 0.000 0.984 65 E CA 0.656 57.116 56.400 0.101 0.000 0.806 65 E CB -0.029 29.705 29.700 0.057 0.000 0.750 65 E HN 0.387 nan 8.360 nan 0.000 0.458 66 I N -0.497 120.122 120.570 0.082 0.000 2.252 66 I HA -0.238 3.934 4.170 0.004 0.000 0.245 66 I C 1.935 178.139 176.117 0.144 0.000 1.102 66 I CA 1.064 62.404 61.300 0.067 0.000 1.385 66 I CB -0.294 37.629 38.000 -0.127 0.000 1.064 66 I HN 0.259 nan 8.210 nan 0.000 0.414 67 W N 0.917 122.313 121.300 0.160 0.000 2.363 67 W HA -0.224 4.438 4.660 0.003 0.000 0.296 67 W C 2.832 179.447 176.519 0.160 0.000 1.212 67 W CA 0.528 57.937 57.345 0.105 0.000 1.260 67 W CB -0.125 29.310 29.460 -0.042 0.000 1.131 67 W HN 0.020 nan 8.180 nan 0.000 0.530 68 R N 1.027 121.738 120.500 0.352 0.000 2.075 68 R HA -0.136 4.206 4.340 0.004 0.000 0.232 68 R C 1.719 178.130 176.300 0.185 0.000 1.126 68 R CA 1.945 58.182 56.100 0.228 0.000 0.963 68 R CB -0.654 29.739 30.300 0.154 0.000 0.858 68 R HN 0.169 nan 8.270 nan 0.000 0.435 69 E N -0.839 119.465 120.200 0.173 0.000 2.106 69 E HA -0.114 4.238 4.350 0.004 0.000 0.192 69 E C 1.859 178.527 176.600 0.113 0.000 0.984 69 E CA 1.335 57.804 56.400 0.116 0.000 0.806 69 E CB 0.068 29.837 29.700 0.116 0.000 0.750 69 E HN 0.102 nan 8.360 nan 0.000 0.458 70 V N 0.633 120.663 119.914 0.193 0.000 2.343 70 V HA -0.195 3.927 4.120 0.004 0.000 0.247 70 V C 2.298 178.583 176.094 0.319 0.000 1.051 70 V CA 1.977 64.411 62.300 0.224 0.000 1.036 70 V CB -0.859 31.122 31.823 0.264 0.000 0.654 70 V HN 0.414 nan 8.190 nan 0.000 0.451 71 G N -0.235 108.801 108.800 0.393 0.000 2.418 71 G HA2 -0.247 3.715 3.960 0.004 0.000 0.217 71 G HA3 -0.247 3.715 3.960 0.004 0.000 0.217 71 G C 1.746 176.691 174.900 0.074 0.000 1.158 71 G CA 0.755 45.958 45.100 0.172 0.000 0.771 71 G HN 0.432 nan 8.290 nan 0.000 0.545 72 R N -0.454 120.091 120.500 0.076 0.000 2.081 72 R HA -0.071 4.271 4.340 0.004 0.000 0.235 72 R C 2.628 178.946 176.300 0.029 0.000 1.131 72 R CA 1.583 57.711 56.100 0.046 0.000 0.960 72 R CB -0.248 30.075 30.300 0.038 0.000 0.856 72 R HN 0.386 nan 8.270 nan 0.000 0.436 73 Q N 0.568 120.375 119.800 0.011 0.000 2.245 73 Q HA -0.067 4.275 4.340 0.004 0.000 0.201 73 Q C 1.419 177.367 176.000 -0.087 0.000 0.955 73 Q CA 1.272 57.050 55.803 -0.043 0.000 0.870 73 Q CB -0.083 28.609 28.738 -0.077 0.000 0.945 73 Q HN 0.117 nan 8.270 nan 0.000 0.461 74 N N -0.316 118.352 118.700 -0.054 0.000 2.364 74 N HA -0.096 4.646 4.740 0.004 0.000 0.183 74 N C 1.094 176.382 175.510 -0.370 0.000 1.022 74 N CA 0.870 53.786 53.050 -0.223 0.000 0.883 74 N CB -0.051 38.409 38.487 -0.046 0.000 0.965 74 N HN 0.285 nan 8.380 nan 0.000 0.438 75 I N 0.558 121.081 120.570 -0.078 0.000 2.252 75 I HA -0.192 3.980 4.170 0.004 0.000 0.245 75 I C 2.289 178.263 176.117 -0.238 0.000 1.102 75 I CA 1.015 62.358 61.300 0.072 0.000 1.385 75 I CB -0.921 37.151 38.000 0.120 0.000 1.064 75 I HN 0.173 nan 8.210 nan 0.000 0.414 76 K N 1.038 121.288 120.400 -0.250 0.000 2.032 76 K HA -0.152 4.171 4.320 0.004 0.000 0.209 76 K C 2.041 178.439 176.600 -0.337 0.000 1.048 76 K CA 1.829 57.946 56.287 -0.284 0.000 0.927 76 K CB -0.536 31.880 32.500 -0.140 0.000 0.712 76 K HN 0.267 nan 8.250 nan 0.000 0.441 77 T N 0.851 115.180 114.554 -0.375 0.000 2.720 77 T HA -0.091 4.261 4.350 0.004 0.000 0.268 77 T C 1.873 176.272 174.700 -0.502 0.000 1.037 77 T CA 1.491 63.262 62.100 -0.549 0.000 1.144 77 T CB -0.373 68.074 68.868 -0.701 0.000 0.864 77 T HN 0.227 nan 8.240 nan 0.000 0.444 78 F N 1.813 121.630 119.950 -0.222 0.000 2.171 78 F HA -0.168 4.361 4.527 0.004 0.000 0.300 78 F C 2.976 178.786 175.800 0.016 0.000 1.090 78 F CA 0.912 58.962 58.000 0.084 0.000 1.293 78 F CB -0.378 38.880 39.000 0.430 0.000 1.013 78 F HN 0.236 nan 8.300 nan 0.000 0.486 79 S N -0.262 115.241 115.700 -0.328 0.000 2.419 79 S HA -0.188 4.285 4.470 0.004 0.000 0.233 79 S C 1.531 176.006 174.600 -0.207 0.000 1.016 79 S CA 1.318 59.081 58.200 -0.729 0.000 0.974 79 S CB -0.434 61.919 63.200 -1.411 0.000 0.786 79 S HN 0.495 nan 8.310 nan 0.000 0.492 80 E N -0.628 119.483 120.200 -0.149 0.000 2.170 80 E HA 0.019 4.371 4.350 0.004 0.000 0.191 80 E C 1.364 178.063 176.600 0.166 0.000 0.981 80 E CA 0.748 57.147 56.400 -0.002 0.000 0.830 80 E CB -0.034 29.655 29.700 -0.017 0.000 0.775 80 E HN 0.654 nan 8.360 nan 0.000 0.470 81 W N -0.492 120.636 121.300 -0.287 0.000 2.630 81 W HA 0.186 4.847 4.660 0.003 0.000 0.271 81 W C 0.372 176.512 176.519 -0.632 0.000 1.244 81 W CA -0.008 56.978 57.345 -0.598 0.000 1.353 81 W CB 0.040 28.850 29.460 -1.084 0.000 1.080 81 W HN -0.106 nan 8.180 nan 0.000 0.594 82 F N 1.315 121.542 119.950 0.461 0.000 2.584 82 F HA 0.282 4.811 4.527 0.003 0.000 0.328 82 F C -1.411 174.627 175.800 0.396 0.000 1.407 82 F CA -1.747 56.475 58.000 0.370 0.000 1.145 82 F CB 0.526 39.822 39.000 0.493 0.000 1.440 82 F HN -0.311 nan 8.300 nan 0.000 0.580 83 P HA -0.164 nan 4.420 nan 0.000 0.219 83 P C 1.373 178.903 177.300 0.383 0.000 1.146 83 P CA 1.236 64.545 63.100 0.348 0.000 0.808 83 P CB 0.337 32.150 31.700 0.188 0.000 0.779 84 S N -0.889 114.948 115.700 0.229 0.000 2.419 84 S HA -0.154 4.318 4.470 0.004 0.000 0.235 84 S C 1.773 176.460 174.600 0.145 0.000 1.019 84 S CA 0.999 59.267 58.200 0.113 0.000 0.982 84 S CB -1.167 62.008 63.200 -0.041 0.000 0.789 84 S HN 0.317 nan 8.310 nan 0.000 0.490 85 Y N -0.389 120.062 120.300 0.252 0.000 2.439 85 Y HA -0.033 4.520 4.550 0.006 0.000 0.292 85 Y C 1.567 177.481 175.900 0.024 0.000 1.130 85 Y CA 0.690 58.839 58.100 0.082 0.000 1.254 85 Y CB -0.138 38.289 38.460 -0.055 0.000 1.000 85 Y HN 0.274 nan 8.280 nan 0.000 0.554 86 F N -1.105 119.079 119.950 0.390 0.000 2.500 86 F HA 0.309 4.837 4.527 0.003 0.000 0.285 86 F C 1.592 177.559 175.800 0.280 0.000 1.088 86 F CA -0.186 57.993 58.000 0.299 0.000 1.432 86 F CB -0.551 38.489 39.000 0.065 0.000 1.131 86 F HN -0.267 nan 8.300 nan 0.000 0.582 87 A N 0.806 123.863 122.820 0.395 0.000 2.580 87 A HA 0.336 4.659 4.320 0.004 0.000 0.244 87 A C 1.602 179.321 177.584 0.226 0.000 1.045 87 A CA 0.888 53.081 52.037 0.260 0.000 0.761 87 A CB -1.045 18.069 19.000 0.191 0.000 0.962 87 A HN 1.050 nan 8.150 nan 0.000 0.512 88 G N 2.335 111.253 108.800 0.195 0.000 2.189 88 G HA2 -0.271 3.691 3.960 0.004 0.000 0.267 88 G HA3 -0.271 3.691 3.960 0.004 0.000 0.267 88 G C 0.410 175.423 174.900 0.188 0.000 0.975 88 G CA 0.890 46.087 45.100 0.161 0.000 0.644 88 G HN 0.978 nan 8.290 nan 0.000 0.537 89 R N -0.622 120.051 120.500 0.289 0.000 2.758 89 R HA 0.759 5.101 4.340 0.004 0.000 0.265 89 R C 0.325 176.837 176.300 0.353 0.000 1.016 89 R CA -0.865 55.411 56.100 0.293 0.000 1.040 89 R CB 1.321 31.828 30.300 0.345 0.000 1.152 89 R HN 0.242 nan 8.270 nan 0.000 0.503 90 R N 0.680 121.254 120.500 0.122 0.000 2.828 90 R HA 0.148 4.490 4.340 0.004 0.000 0.264 90 R C 1.040 177.097 176.300 -0.405 0.000 1.022 90 R CA -0.634 55.465 56.100 -0.002 0.000 1.021 90 R CB 0.959 31.240 30.300 -0.032 0.000 1.163 90 R HN 0.478 nan 8.270 nan 0.000 0.494 91 L N 3.030 123.899 121.223 -0.591 0.000 2.021 91 L HA -0.195 4.147 4.340 0.004 0.000 0.215 91 L C 1.887 178.649 176.870 -0.180 0.000 1.074 91 L CA 2.036 56.491 54.840 -0.641 0.000 0.760 91 L CB -0.708 41.288 42.059 -0.104 0.000 0.889 91 L HN 0.627 nan 8.230 nan 0.000 0.433 92 V N 0.218 120.044 119.914 -0.147 0.000 2.287 92 V HA -0.316 3.806 4.120 0.004 0.000 0.248 92 V C 2.381 178.447 176.094 -0.047 0.000 1.053 92 V CA 2.406 64.624 62.300 -0.138 0.000 1.027 92 V CB -0.582 30.921 31.823 -0.534 0.000 0.646 92 V HN 0.664 nan 8.190 nan 0.000 0.447 93 N N -0.787 117.866 118.700 -0.078 0.000 2.244 93 N HA -0.146 4.596 4.740 0.004 0.000 0.183 93 N C 1.739 177.263 175.510 0.024 0.000 1.016 93 N CA 1.713 54.755 53.050 -0.013 0.000 0.866 93 N CB -0.319 38.167 38.487 -0.001 0.000 0.980 93 N HN 0.611 nan 8.380 nan 0.000 0.430 94 F N 2.094 121.951 119.950 -0.156 0.000 2.102 94 F HA -0.031 4.497 4.527 0.003 0.000 0.298 94 F C 2.141 177.900 175.800 -0.069 0.000 1.105 94 F CA 1.019 58.938 58.000 -0.135 0.000 1.239 94 F CB -0.353 38.479 39.000 -0.280 0.000 0.991 94 F HN -0.103 nan 8.300 nan 0.000 0.474 95 L N -0.597 120.618 121.223 -0.013 0.000 2.093 95 L HA -0.231 4.112 4.340 0.004 0.000 0.208 95 L C 2.454 179.301 176.870 -0.039 0.000 1.085 95 L CA 0.799 55.620 54.840 -0.031 0.000 0.755 95 L CB -0.639 41.500 42.059 0.132 0.000 0.904 95 L HN 0.170 nan 8.230 nan 0.000 0.435 96 M N -0.229 119.377 119.600 0.010 0.000 2.279 96 M HA -0.174 4.308 4.480 0.004 0.000 0.264 96 M C 2.231 178.516 176.300 -0.025 0.000 1.062 96 M CA 1.656 56.972 55.300 0.026 0.000 1.099 96 M CB -0.705 31.936 32.600 0.067 0.000 1.394 96 M HN 0.464 nan 8.290 nan 0.000 0.426 97 M N -2.841 116.708 119.600 -0.085 0.000 2.509 97 M HA 0.062 4.544 4.480 0.004 0.000 0.250 97 M C 1.511 177.723 176.300 -0.145 0.000 1.132 97 M CA 0.535 55.777 55.300 -0.097 0.000 1.080 97 M CB -0.201 32.346 32.600 -0.088 0.000 1.408 97 M HN -0.066 nan 8.290 nan 0.000 0.484 98 M N 1.762 121.237 119.600 -0.209 0.000 2.144 98 M HA -0.208 4.274 4.480 0.004 0.000 0.260 98 M C 1.806 178.126 176.300 0.034 0.000 1.067 98 M CA 1.731 56.936 55.300 -0.158 0.000 1.095 98 M CB -1.388 31.111 32.600 -0.168 0.000 1.365 98 M HN 0.553 nan 8.290 nan 0.000 0.406 99 D N -0.121 120.275 120.400 -0.006 0.000 2.097 99 D HA -0.198 4.444 4.640 0.004 0.000 0.197 99 D C 1.769 178.086 176.300 0.028 0.000 0.984 99 D CA 1.281 55.287 54.000 0.010 0.000 0.826 99 D CB 0.196 40.988 40.800 -0.013 0.000 0.973 99 D HN 0.293 nan 8.370 nan 0.000 0.460 100 E N 0.361 120.562 120.200 0.001 0.000 2.110 100 E HA -0.121 4.232 4.350 0.004 0.000 0.193 100 E C 2.204 178.799 176.600 -0.008 0.000 0.988 100 E CA 0.688 57.087 56.400 -0.002 0.000 0.804 100 E CB -0.275 29.420 29.700 -0.007 0.000 0.745 100 E HN 0.107 nan 8.360 nan 0.000 0.458 101 V N 0.319 120.210 119.914 -0.038 0.000 2.287 101 V HA -0.288 3.834 4.120 0.004 0.000 0.248 101 V C 1.947 177.946 176.094 -0.157 0.000 1.053 101 V CA 2.408 64.638 62.300 -0.117 0.000 1.027 101 V CB -0.682 30.961 31.823 -0.299 0.000 0.646 101 V HN 0.396 nan 8.190 nan 0.000 0.447 102 H N -0.696 118.301 119.070 -0.121 0.000 2.423 102 H HA 0.013 4.572 4.556 0.004 0.000 0.297 102 H C 2.110 177.405 175.328 -0.055 0.000 1.075 102 H CA 1.275 57.270 56.048 -0.088 0.000 1.342 102 H CB -0.210 29.512 29.762 -0.066 0.000 1.395 102 H HN 0.286 nan 8.280 nan 0.000 0.530 103 L N -0.085 121.176 121.223 0.063 0.000 2.056 103 L HA -0.187 4.155 4.340 0.004 0.000 0.207 103 L C 2.445 179.317 176.870 0.003 0.000 1.078 103 L CA 1.254 56.110 54.840 0.027 0.000 0.749 103 L CB -0.289 41.780 42.059 0.016 0.000 0.901 103 L HN 0.263 nan 8.230 nan 0.000 0.433 104 Q N 0.678 120.471 119.800 -0.011 0.000 2.226 104 Q HA -0.155 4.187 4.340 0.004 0.000 0.204 104 Q C 2.046 178.026 176.000 -0.033 0.000 0.975 104 Q CA 1.510 57.301 55.803 -0.020 0.000 0.866 104 Q CB -0.266 28.461 28.738 -0.018 0.000 0.915 104 Q HN 0.496 nan 8.270 nan 0.000 0.440 105 L N -0.522 120.669 121.223 -0.054 0.000 2.201 105 L HA -0.116 4.226 4.340 0.004 0.000 0.212 105 L C 2.114 178.965 176.870 -0.032 0.000 1.105 105 L CA 1.393 56.193 54.840 -0.068 0.000 0.775 105 L CB -0.718 41.270 42.059 -0.117 0.000 0.913 105 L HN 0.237 nan 8.230 nan 0.000 0.440 106 T N 0.193 114.739 114.554 -0.013 0.000 2.708 106 T HA -0.179 4.173 4.350 0.004 0.000 0.266 106 T C 1.111 175.807 174.700 -0.006 0.000 1.037 106 T CA 1.264 63.362 62.100 -0.003 0.000 1.146 106 T CB -0.255 68.616 68.868 0.005 0.000 0.865 106 T HN 0.442 nan 8.240 nan 0.000 0.435 107 K N 0.810 121.205 120.400 -0.008 0.000 2.758 107 K HA 0.554 4.877 4.320 0.004 0.000 0.250 107 K C 0.396 176.989 176.600 -0.012 0.000 1.268 107 K CA -0.012 56.271 56.287 -0.008 0.000 1.228 107 K CB 0.151 32.647 32.500 -0.006 0.000 1.715 107 K HN 0.286 nan 8.250 nan 0.000 0.334 108 M N 0.276 119.868 119.600 -0.013 0.000 1.591 108 M HA 0.206 4.689 4.480 0.004 0.000 0.298 108 M C -1.260 175.032 176.300 -0.012 0.000 0.849 108 M CA 0.063 55.354 55.300 -0.016 0.000 1.057 108 M CB 1.061 33.646 32.600 -0.025 0.000 2.104 108 M HN 0.263 nan 8.290 nan 0.000 0.794 109 I N 2.397 122.960 120.570 -0.012 0.000 2.502 109 I HA 0.296 4.469 4.170 0.004 0.000 0.276 109 I C -0.553 175.564 176.117 -0.001 0.000 1.057 109 I CA -0.841 60.456 61.300 -0.006 0.000 1.163 109 I CB 1.166 39.161 38.000 -0.008 0.000 1.288 109 I HN -0.041 nan 8.210 nan 0.000 0.479 110 K N 4.369 124.770 120.400 0.001 0.000 2.402 110 K HA 0.260 4.582 4.320 0.004 0.000 0.279 110 K C 0.979 177.582 176.600 0.006 0.000 1.082 110 K CA 1.328 57.617 56.287 0.003 0.000 1.080 110 K CB -0.146 32.356 32.500 0.003 0.000 0.899 110 K HN 0.838 nan 8.250 nan 0.000 0.469 111 G N 2.419 111.223 108.800 0.006 0.000 2.376 111 G HA2 -0.239 3.723 3.960 0.004 0.000 0.208 111 G HA3 -0.239 3.723 3.960 0.004 0.000 0.208 111 G C 0.226 175.132 174.900 0.009 0.000 1.032 111 G CA -0.206 44.899 45.100 0.008 0.000 0.641 111 G HN 0.918 nan 8.290 nan 0.000 0.503 112 A N 1.140 123.966 122.820 0.010 0.000 2.584 112 A HA 0.485 4.807 4.320 0.004 0.000 0.239 112 A C 1.040 178.633 177.584 0.015 0.000 1.043 112 A CA 2.067 54.113 52.037 0.015 0.000 0.756 112 A CB -0.147 18.860 19.000 0.012 0.000 0.963 112 A HN 1.909 nan 8.150 nan 0.000 0.511 113 T N 1.998 116.563 114.554 0.018 0.000 3.327 113 T HA 0.551 4.903 4.350 0.004 0.000 0.373 113 T C -2.151 172.559 174.700 0.017 0.000 1.589 113 T CA -1.205 60.898 62.100 0.005 0.000 1.497 113 T CB 0.508 69.362 68.868 -0.022 0.000 1.032 113 T HN 0.597 nan 8.240 nan 0.000 0.640 114 P HA 0.372 nan 4.420 nan 0.000 0.274 114 P C -2.391 174.910 177.300 0.001 0.000 1.231 114 P CA -1.134 62.031 63.100 0.109 0.000 0.790 114 P CB 0.393 32.248 31.700 0.257 0.000 0.951 115 P HA 0.218 nan 4.420 nan 0.000 0.274 115 P C -0.326 176.851 177.300 -0.206 0.000 1.256 115 P CA -0.364 62.621 63.100 -0.191 0.000 0.795 115 P CB 0.733 32.313 31.700 -0.200 0.000 1.038 116 R N 1.093 121.455 120.500 -0.230 0.000 2.357 116 R HA 0.392 4.734 4.340 0.004 0.000 0.296 116 R C 0.217 176.416 176.300 -0.168 0.000 1.052 116 R CA -0.461 55.544 56.100 -0.158 0.000 0.988 116 R CB 0.086 30.318 30.300 -0.113 0.000 1.025 116 R HN 0.532 nan 8.270 nan 0.000 0.469 117 L N 3.879 125.035 121.223 -0.111 0.000 3.255 117 L HA 0.397 4.739 4.340 0.004 0.000 0.293 117 L C 0.224 177.090 176.870 -0.006 0.000 1.302 117 L CA -0.275 54.537 54.840 -0.047 0.000 0.977 117 L CB 0.254 42.288 42.059 -0.042 0.000 1.390 117 L HN 0.458 nan 8.230 nan 0.000 0.588 118 I N 1.639 122.195 120.570 -0.023 0.000 2.826 118 I HA 0.006 4.178 4.170 0.004 0.000 0.295 118 I C 0.830 176.955 176.117 0.015 0.000 1.213 118 I CA 0.553 61.847 61.300 -0.009 0.000 1.436 118 I CB 0.507 38.495 38.000 -0.020 0.000 1.348 118 I HN 0.306 nan 8.210 nan 0.000 0.570 119 A N 7.561 130.392 122.820 0.019 0.000 2.413 119 A HA 0.896 5.218 4.320 0.004 0.000 0.307 119 A C -0.841 176.746 177.584 0.006 0.000 1.087 119 A CA -0.718 51.339 52.037 0.034 0.000 0.750 119 A CB 1.717 20.757 19.000 0.066 0.000 1.296 119 A HN 0.763 nan 8.150 nan 0.000 0.423 120 K N 0.571 120.961 120.400 -0.017 0.000 2.557 120 K HA 0.601 4.923 4.320 0.004 0.000 0.261 120 K C -3.375 173.123 176.600 -0.170 0.000 0.932 120 K CA -1.771 54.467 56.287 -0.081 0.000 0.829 120 K CB 1.735 34.194 32.500 -0.069 0.000 1.358 120 K HN 0.272 nan 8.250 nan 0.000 0.430 121 P HA -0.050 nan 4.420 nan 0.000 0.268 121 P C 0.278 177.372 177.300 -0.343 0.000 1.205 121 P CA -0.548 62.146 63.100 -0.677 0.000 0.771 121 P CB 0.855 31.850 31.700 -1.175 0.000 0.858 122 V N -0.500 119.267 119.914 -0.244 0.000 3.382 122 V HA 0.783 4.905 4.120 0.004 0.000 0.296 122 V C 0.144 176.201 176.094 -0.062 0.000 1.529 122 V CA 0.461 62.695 62.300 -0.111 0.000 1.048 122 V CB -0.316 31.476 31.823 -0.051 0.000 0.878 122 V HN 0.627 nan 8.190 nan 0.000 0.442 123 A N -0.174 122.611 122.820 -0.059 0.000 2.410 123 A HA 0.569 4.891 4.320 0.004 0.000 0.300 123 A C 0.420 178.084 177.584 0.132 0.000 1.077 123 A CA 0.040 52.096 52.037 0.032 0.000 0.610 123 A CB 0.256 19.292 19.000 0.059 0.000 1.371 123 A HN -0.169 nan 8.150 nan 0.000 0.510 124 K N 0.749 121.239 120.400 0.150 0.000 1.991 124 K HA -0.120 4.202 4.320 0.004 0.000 0.212 124 K C 0.280 177.049 176.600 0.282 0.000 1.049 124 K CA 2.100 58.505 56.287 0.197 0.000 0.932 124 K CB -0.210 32.359 32.500 0.115 0.000 0.717 124 K HN 0.837 nan 8.250 nan 0.000 0.441 125 D N -0.745 119.802 120.400 0.245 0.000 3.008 125 D HA 0.376 5.018 4.640 0.004 0.000 0.312 125 D C -0.656 175.912 176.300 0.448 0.000 1.361 125 D CA -0.362 53.821 54.000 0.305 0.000 0.858 125 D CB 0.294 41.224 40.800 0.216 0.000 1.098 125 D HN 0.043 nan 8.370 nan 0.000 0.482 126 A N 0.604 123.710 122.820 0.478 0.000 2.605 126 A HA 0.656 4.978 4.320 0.004 0.000 0.294 126 A C -1.074 176.686 177.584 0.294 0.000 1.062 126 A CA -1.007 51.262 52.037 0.388 0.000 0.682 126 A CB 1.262 20.367 19.000 0.175 0.000 1.278 126 A HN 0.403 nan 8.150 nan 0.000 0.410 127 I N -2.313 118.414 120.570 0.262 0.000 3.174 127 I HA 0.839 5.011 4.170 0.004 0.000 0.313 127 I C -0.857 175.304 176.117 0.073 0.000 1.155 127 I CA -0.759 60.618 61.300 0.129 0.000 0.977 127 I CB 2.394 40.547 38.000 0.255 0.000 1.248 127 I HN 0.601 nan 8.210 nan 0.000 0.453 128 E N 3.286 123.506 120.200 0.034 0.000 2.199 128 E HA 0.503 4.855 4.350 0.004 0.000 0.265 128 E C -1.467 175.165 176.600 0.054 0.000 0.882 128 E CA -0.749 55.672 56.400 0.035 0.000 0.759 128 E CB 2.671 32.376 29.700 0.008 0.000 1.148 128 E HN 0.570 nan 8.360 nan 0.000 0.412 129 M N 2.857 122.512 119.600 0.093 0.000 2.383 129 M HA 0.317 4.800 4.480 0.004 0.000 0.325 129 M C -1.252 175.133 176.300 0.141 0.000 1.092 129 M CA -0.484 54.895 55.300 0.133 0.000 0.961 129 M CB 1.681 34.406 32.600 0.207 0.000 1.672 129 M HN 0.433 nan 8.290 nan 0.000 0.438 130 E N 3.678 123.919 120.200 0.069 0.000 2.185 130 E HA 0.189 4.541 4.350 0.004 0.000 0.261 130 E C -2.104 174.435 176.600 -0.101 0.000 0.879 130 E CA -0.623 55.774 56.400 -0.005 0.000 0.756 130 E CB 1.332 31.018 29.700 -0.023 0.000 1.152 130 E HN 0.680 nan 8.360 nan 0.000 0.416 131 Y N 5.011 125.049 120.300 -0.437 0.000 2.436 131 Y HA 0.388 4.941 4.550 0.003 0.000 0.343 131 Y C -1.410 174.321 175.900 -0.282 0.000 1.008 131 Y CA -0.260 57.474 58.100 -0.609 0.000 1.241 131 Y CB 0.679 38.361 38.460 -1.297 0.000 1.153 131 Y HN 0.216 nan 8.280 nan 0.000 0.521 132 V N 6.519 126.036 119.914 -0.660 0.000 2.443 132 V HA 0.565 4.688 4.120 0.004 0.000 0.293 132 V C -0.563 175.144 176.094 -0.645 0.000 1.021 132 V CA -0.476 61.535 62.300 -0.482 0.000 0.848 132 V CB 1.193 32.918 31.823 -0.165 0.000 0.998 132 V HN 0.816 nan 8.190 nan 0.000 0.424 133 S N 3.366 118.661 115.700 -0.676 0.000 2.625 133 S HA 0.510 4.982 4.470 0.004 0.000 0.271 133 S C 0.150 174.393 174.600 -0.594 0.000 1.161 133 S CA -0.694 57.139 58.200 -0.613 0.000 0.820 133 S CB 2.276 65.080 63.200 -0.659 0.000 1.137 133 S HN 0.665 nan 8.310 nan 0.000 0.470 134 K N 0.385 120.413 120.400 -0.618 0.000 2.426 134 K HA 0.230 4.552 4.320 0.004 0.000 0.193 134 K C 0.748 177.162 176.600 -0.308 0.000 1.028 134 K CA 0.273 56.192 56.287 -0.613 0.000 1.047 134 K CB 0.219 32.380 32.500 -0.564 0.000 0.821 134 K HN 0.351 nan 8.250 nan 0.000 0.513 135 R N 0.470 120.830 120.500 -0.232 0.000 2.843 135 R HA 0.331 4.673 4.340 0.004 0.000 0.232 135 R C -0.243 175.992 176.300 -0.107 0.000 1.305 135 R CA -0.715 55.302 56.100 -0.139 0.000 1.096 135 R CB 0.868 31.118 30.300 -0.083 0.000 1.455 135 R HN -0.208 nan 8.270 nan 0.000 0.520 136 K N 1.631 121.938 120.400 -0.156 0.000 2.752 136 K HA 0.274 4.597 4.320 0.004 0.000 0.199 136 K C -0.972 175.390 176.600 -0.397 0.000 1.069 136 K CA -0.034 56.075 56.287 -0.297 0.000 1.033 136 K CB 0.596 32.841 32.500 -0.424 0.000 1.229 136 K HN 0.506 nan 8.250 nan 0.000 0.572 137 M N 4.296 123.727 119.600 -0.281 0.000 3.136 137 M HA 0.199 4.681 4.480 0.004 0.000 0.240 137 M C 0.073 176.204 176.300 -0.281 0.000 1.138 137 M CA -0.529 54.540 55.300 -0.386 0.000 0.866 137 M CB 0.378 32.747 32.600 -0.385 0.000 1.340 137 M HN 0.503 nan 8.290 nan 0.000 0.539 138 Y N 0.511 120.654 120.300 -0.262 0.000 2.081 138 Y HA -0.314 4.238 4.550 0.004 0.000 0.280 138 Y C 2.037 177.909 175.900 -0.047 0.000 1.163 138 Y CA 0.645 58.640 58.100 -0.175 0.000 1.135 138 Y CB -0.041 38.385 38.460 -0.057 0.000 0.970 138 Y HN 0.499 nan 8.280 nan 0.000 0.498 139 D N -0.616 119.870 120.400 0.144 0.000 2.117 139 D HA -0.209 4.434 4.640 0.004 0.000 0.197 139 D C 1.791 178.192 176.300 0.169 0.000 0.987 139 D CA 1.357 55.445 54.000 0.147 0.000 0.829 139 D CB -0.526 40.379 40.800 0.176 0.000 0.961 139 D HN 0.364 nan 8.370 nan 0.000 0.460 140 Y N 0.994 121.283 120.300 -0.018 0.000 2.145 140 Y HA -0.238 4.315 4.550 0.004 0.000 0.286 140 Y C 2.141 178.081 175.900 0.066 0.000 1.145 140 Y CA 1.062 59.178 58.100 0.027 0.000 1.148 140 Y CB -0.752 37.594 38.460 -0.191 0.000 0.981 140 Y HN -0.103 nan 8.280 nan 0.000 0.507 141 F N 0.390 120.225 119.950 -0.191 0.000 2.069 141 F HA -0.261 4.268 4.527 0.003 0.000 0.298 141 F C 1.941 177.646 175.800 -0.158 0.000 1.113 141 F CA 1.995 59.834 58.000 -0.269 0.000 1.214 141 F CB -0.818 37.916 39.000 -0.443 0.000 0.978 141 F HN 0.057 nan 8.300 nan 0.000 0.474 142 L N -0.057 121.007 121.223 -0.265 0.000 2.131 142 L HA -0.119 4.223 4.340 0.004 0.000 0.210 142 L C 2.786 179.528 176.870 -0.213 0.000 1.092 142 L CA 1.206 55.855 54.840 -0.319 0.000 0.759 142 L CB -1.590 40.411 42.059 -0.096 0.000 0.903 142 L HN 0.383 nan 8.230 nan 0.000 0.435 143 G N 0.117 108.851 108.800 -0.109 0.000 2.408 143 G HA2 -0.180 3.782 3.960 0.004 0.000 0.217 143 G HA3 -0.180 3.782 3.960 0.004 0.000 0.217 143 G C 1.641 176.495 174.900 -0.077 0.000 1.150 143 G CA 0.372 45.446 45.100 -0.044 0.000 0.776 143 G HN 0.221 nan 8.290 nan 0.000 0.542 144 L N 0.422 121.543 121.223 -0.171 0.000 2.093 144 L HA -0.032 4.311 4.340 0.004 0.000 0.208 144 L C 2.741 179.595 176.870 -0.026 0.000 1.085 144 L CA 0.327 55.112 54.840 -0.091 0.000 0.755 144 L CB -0.265 41.707 42.059 -0.145 0.000 0.904 144 L HN 0.117 nan 8.230 nan 0.000 0.435 145 I N 0.072 120.541 120.570 -0.170 0.000 2.252 145 I HA -0.240 3.932 4.170 0.004 0.000 0.245 145 I C 2.434 178.537 176.117 -0.023 0.000 1.102 145 I CA 1.592 62.818 61.300 -0.123 0.000 1.385 145 I CB -0.907 36.914 38.000 -0.298 0.000 1.064 145 I HN 0.376 nan 8.210 nan 0.000 0.414 146 E N 0.557 120.730 120.200 -0.046 0.000 2.150 146 E HA -0.136 4.216 4.350 0.004 0.000 0.193 146 E C 2.267 178.902 176.600 0.060 0.000 0.985 146 E CA 1.121 57.521 56.400 -0.000 0.000 0.814 146 E CB -0.324 29.368 29.700 -0.014 0.000 0.752 146 E HN 0.555 nan 8.360 nan 0.000 0.466 147 G N 0.772 109.617 108.800 0.074 0.000 2.421 147 G HA2 -0.215 3.747 3.960 0.004 0.000 0.217 147 G HA3 -0.215 3.747 3.960 0.004 0.000 0.217 147 G C 1.681 176.707 174.900 0.211 0.000 1.143 147 G CA 0.629 45.799 45.100 0.116 0.000 0.784 147 G HN 0.138 nan 8.290 nan 0.000 0.541 148 S N 0.560 116.420 115.700 0.266 0.000 2.368 148 S HA -0.124 4.349 4.470 0.004 0.000 0.224 148 S C 2.563 177.449 174.600 0.478 0.000 1.029 148 S CA 1.339 59.802 58.200 0.438 0.000 0.988 148 S CB -0.312 63.174 63.200 0.476 0.000 0.838 148 S HN 0.452 nan 8.310 nan 0.000 0.462 149 S N 1.545 117.411 115.700 0.278 0.000 2.359 149 S HA -0.163 4.310 4.470 0.004 0.000 0.224 149 S C 1.939 176.665 174.600 0.209 0.000 1.035 149 S CA 1.485 59.815 58.200 0.216 0.000 1.018 149 S CB -0.308 62.949 63.200 0.096 0.000 0.876 149 S HN 0.461 nan 8.310 nan 0.000 0.448 150 K N -0.789 119.712 120.400 0.168 0.000 2.057 150 K HA -0.109 4.213 4.320 0.004 0.000 0.206 150 K C 2.006 178.673 176.600 0.111 0.000 1.050 150 K CA 1.503 57.858 56.287 0.114 0.000 0.935 150 K CB -0.412 32.140 32.500 0.086 0.000 0.715 150 K HN 0.490 nan 8.250 nan 0.000 0.439 151 F N 0.602 120.563 119.950 0.018 0.000 2.102 151 F HA -0.135 4.393 4.527 0.003 0.000 0.298 151 F C 1.532 177.233 175.800 -0.166 0.000 1.105 151 F CA 1.469 59.394 58.000 -0.126 0.000 1.239 151 F CB -0.252 38.608 39.000 -0.234 0.000 0.991 151 F HN -0.054 nan 8.300 nan 0.000 0.474 152 F N 0.787 120.790 119.950 0.087 0.000 2.802 152 F HA 0.091 4.620 4.527 0.003 0.000 0.300 152 F C 1.062 176.840 175.800 -0.036 0.000 1.168 152 F CA 0.600 58.606 58.000 0.010 0.000 1.433 152 F CB -0.605 38.475 39.000 0.134 0.000 1.115 152 F HN -0.126 nan 8.300 nan 0.000 0.582 153 K N 0.874 121.331 120.400 0.095 0.000 3.096 153 K HA -0.237 4.085 4.320 0.004 0.000 0.266 153 K C -0.766 175.893 176.600 0.098 0.000 1.043 153 K CA 0.635 56.952 56.287 0.049 0.000 0.758 153 K CB -1.860 30.626 32.500 -0.023 0.000 1.260 153 K HN 0.451 nan 8.250 nan 0.000 0.481 154 E N 1.344 121.636 120.200 0.153 0.000 2.186 154 E HA 0.114 4.466 4.350 0.004 0.000 0.255 154 E C -0.609 176.065 176.600 0.122 0.000 0.881 154 E CA -0.514 55.976 56.400 0.150 0.000 0.752 154 E CB 1.477 31.299 29.700 0.203 0.000 1.176 154 E HN 0.205 nan 8.360 nan 0.000 0.421 155 E N 4.442 124.692 120.200 0.083 0.000 2.414 155 E HA 0.160 4.512 4.350 0.004 0.000 0.263 155 E C -0.367 176.246 176.600 0.021 0.000 1.000 155 E CA 0.061 56.488 56.400 0.046 0.000 0.914 155 E CB 0.526 30.246 29.700 0.034 0.000 0.948 155 E HN 0.520 nan 8.360 nan 0.000 0.444 156 I N -0.028 120.518 120.570 -0.039 0.000 3.191 156 I HA 0.541 4.713 4.170 0.004 0.000 0.313 156 I C -1.083 174.965 176.117 -0.114 0.000 1.193 156 I CA -1.063 60.152 61.300 -0.142 0.000 0.968 156 I CB 2.314 40.136 38.000 -0.296 0.000 1.262 156 I HN 0.437 nan 8.210 nan 0.000 0.456 157 S N 1.936 117.550 115.700 -0.144 0.000 2.519 157 S HA 0.770 5.243 4.470 0.004 0.000 0.309 157 S C -0.858 173.673 174.600 -0.115 0.000 1.100 157 S CA -0.604 57.539 58.200 -0.094 0.000 1.059 157 S CB 1.539 64.704 63.200 -0.059 0.000 1.008 157 S HN 0.560 nan 8.310 nan 0.000 0.478 158 V N 3.303 123.163 119.914 -0.091 0.000 2.357 158 V HA 0.511 4.633 4.120 0.004 0.000 0.284 158 V C 0.013 176.075 176.094 -0.054 0.000 1.018 158 V CA -0.486 61.762 62.300 -0.087 0.000 0.841 158 V CB 1.050 32.814 31.823 -0.099 0.000 0.991 158 V HN 1.012 nan 8.190 nan 0.000 0.437 159 E N 3.980 124.155 120.200 -0.041 0.000 2.158 159 E HA 0.371 4.723 4.350 0.004 0.000 0.271 159 E C -0.580 176.010 176.600 -0.016 0.000 0.911 159 E CA -0.608 55.777 56.400 -0.025 0.000 0.767 159 E CB 1.626 31.315 29.700 -0.019 0.000 1.120 159 E HN 0.777 nan 8.360 nan 0.000 0.405 160 E N 4.022 124.213 120.200 -0.016 0.000 2.223 160 E HA 0.071 4.424 4.350 0.004 0.000 0.282 160 E C 0.003 176.592 176.600 -0.017 0.000 1.046 160 E CA -0.235 56.156 56.400 -0.016 0.000 0.857 160 E CB 1.626 31.308 29.700 -0.029 0.000 1.055 160 E HN 0.481 nan 8.360 nan 0.000 0.409 161 V N 4.104 124.010 119.914 -0.014 0.000 2.825 161 V HA 0.076 4.198 4.120 0.004 0.000 0.246 161 V C -0.152 175.930 176.094 -0.021 0.000 1.068 161 V CA 1.797 64.088 62.300 -0.014 0.000 1.088 161 V CB -0.265 31.552 31.823 -0.009 0.000 0.733 161 V HN 0.864 nan 8.190 nan 0.000 0.468 162 E N 0.170 120.350 120.200 -0.033 0.000 2.389 162 E HA 0.391 4.744 4.350 0.004 0.000 0.281 162 E C -1.136 175.420 176.600 -0.073 0.000 1.111 162 E CA -1.069 55.307 56.400 -0.041 0.000 0.869 162 E CB 0.877 30.562 29.700 -0.024 0.000 1.259 162 E HN 0.431 nan 8.360 nan 0.000 0.434 163 R N 0.714 121.169 120.500 -0.074 0.000 2.774 163 R HA 0.926 5.268 4.340 0.004 0.000 0.272 163 R C -0.701 175.599 176.300 0.001 0.000 1.000 163 R CA -0.707 55.327 56.100 -0.110 0.000 0.906 163 R CB 2.325 32.468 30.300 -0.261 0.000 1.227 163 R HN 0.804 nan 8.270 nan 0.000 0.468 164 G N 0.565 109.409 108.800 0.073 0.000 2.576 164 G HA2 0.443 4.405 3.960 0.004 0.000 0.290 164 G HA3 0.443 4.405 3.960 0.004 0.000 0.290 164 G C -1.833 173.155 174.900 0.147 0.000 1.442 164 G CA -0.826 44.333 45.100 0.098 0.000 0.792 164 G HN 0.525 nan 8.290 nan 0.000 0.491 165 E N -0.120 120.146 120.200 0.109 0.000 2.263 165 E HA 0.542 4.894 4.350 0.004 0.000 0.268 165 E C -1.125 175.518 176.600 0.073 0.000 0.884 165 E CA -0.777 55.684 56.400 0.101 0.000 0.766 165 E CB 2.913 32.662 29.700 0.082 0.000 1.196 165 E HN 0.451 nan 8.360 nan 0.000 0.416 166 K N 2.893 123.343 120.400 0.083 0.000 2.588 166 K HA 0.131 4.454 4.320 0.004 0.000 0.250 166 K C -1.301 175.344 176.600 0.074 0.000 0.972 166 K CA -0.437 55.883 56.287 0.055 0.000 0.821 166 K CB 0.894 33.407 32.500 0.020 0.000 1.249 166 K HN 0.486 nan 8.250 nan 0.000 0.442 167 D N 3.395 123.832 120.400 0.060 0.000 2.772 167 D HA -0.215 4.427 4.640 0.004 0.000 0.233 167 D C 0.684 177.087 176.300 0.173 0.000 1.143 167 D CA 1.936 55.981 54.000 0.075 0.000 0.700 167 D CB -1.075 39.737 40.800 0.021 0.000 1.076 167 D HN 1.097 nan 8.370 nan 0.000 0.430 168 G N -0.999 107.888 108.800 0.145 0.000 2.420 168 G HA2 -0.336 3.626 3.960 0.004 0.000 0.221 168 G HA3 -0.336 3.626 3.960 0.004 0.000 0.221 168 G C 0.227 175.196 174.900 0.115 0.000 1.117 168 G CA -0.010 45.164 45.100 0.125 0.000 0.657 168 G HN 0.296 nan 8.290 nan 0.000 0.512 169 F N 3.088 123.011 119.950 -0.044 0.000 2.504 169 F HA 0.604 5.133 4.527 0.004 0.000 0.369 169 F C 1.021 176.796 175.800 -0.041 0.000 1.082 169 F CA 0.003 57.965 58.000 -0.062 0.000 1.216 169 F CB 1.434 40.391 39.000 -0.071 0.000 1.108 169 F HN 0.065 nan 8.300 nan 0.000 0.554 170 S N 4.326 120.056 115.700 0.050 0.000 2.565 170 S HA 0.813 5.286 4.470 0.004 0.000 0.290 170 S C -0.263 174.415 174.600 0.130 0.000 1.150 170 S CA -0.879 57.396 58.200 0.124 0.000 1.058 170 S CB 1.555 64.810 63.200 0.092 0.000 1.032 170 S HN 0.502 nan 8.310 nan 0.000 0.510 171 R N 0.738 121.374 120.500 0.226 0.000 2.698 171 R HA 0.703 5.045 4.340 0.004 0.000 0.275 171 R C -1.885 174.452 176.300 0.062 0.000 1.001 171 R CA -0.847 55.316 56.100 0.106 0.000 0.896 171 R CB 1.592 31.913 30.300 0.035 0.000 1.218 171 R HN 0.394 nan 8.270 nan 0.000 0.462 172 L N 1.722 122.934 121.223 -0.018 0.000 2.596 172 L HA 0.380 4.722 4.340 0.004 0.000 0.265 172 L C -1.456 175.376 176.870 -0.065 0.000 0.962 172 L CA -0.265 54.470 54.840 -0.174 0.000 0.891 172 L CB 1.617 43.437 42.059 -0.398 0.000 1.248 172 L HN 0.558 nan 8.230 nan 0.000 0.410 173 K N 4.597 124.976 120.400 -0.035 0.000 2.206 173 K HA 0.831 5.153 4.320 0.004 0.000 0.264 173 K C -1.108 175.517 176.600 0.043 0.000 0.967 173 K CA -0.626 55.671 56.287 0.017 0.000 0.844 173 K CB 1.550 34.049 32.500 -0.002 0.000 1.099 173 K HN 0.521 nan 8.250 nan 0.000 0.441 174 V N 0.714 120.683 119.914 0.091 0.000 3.001 174 V HA 0.647 4.769 4.120 0.004 0.000 0.314 174 V C -1.020 175.097 176.094 0.039 0.000 1.099 174 V CA -1.231 61.107 62.300 0.064 0.000 0.989 174 V CB 1.761 33.635 31.823 0.085 0.000 1.040 174 V HN 0.875 nan 8.190 nan 0.000 0.434 175 R N 2.082 122.587 120.500 0.008 0.000 2.393 175 R HA 0.720 5.062 4.340 0.004 0.000 0.315 175 R C -1.343 174.936 176.300 -0.035 0.000 0.952 175 R CA -0.666 55.434 56.100 0.000 0.000 0.842 175 R CB 1.317 31.617 30.300 -0.001 0.000 1.163 175 R HN 0.884 nan 8.270 nan 0.000 0.450 176 I N 4.376 124.916 120.570 -0.050 0.000 2.339 176 I HA 0.285 4.458 4.170 0.004 0.000 0.290 176 I C -0.121 175.863 176.117 -0.223 0.000 0.994 176 I CA -0.567 60.621 61.300 -0.186 0.000 1.191 176 I CB 1.616 39.457 38.000 -0.265 0.000 1.343 176 I HN 0.393 nan 8.210 nan 0.000 0.458 177 K N 6.917 127.177 120.400 -0.234 0.000 2.265 177 K HA 0.519 4.842 4.320 0.004 0.000 0.267 177 K C -1.084 175.404 176.600 -0.187 0.000 0.994 177 K CA -0.483 55.747 56.287 -0.096 0.000 0.860 177 K CB 0.938 33.430 32.500 -0.014 0.000 1.099 177 K HN 0.252 nan 8.250 nan 0.000 0.448 178 F N 2.303 122.285 119.950 0.054 0.000 2.375 178 F HA 0.297 4.827 4.527 0.004 0.000 0.317 178 F C 1.563 177.379 175.800 0.028 0.000 1.124 178 F CA -0.784 57.237 58.000 0.036 0.000 1.050 178 F CB 0.506 39.521 39.000 0.025 0.000 1.314 178 F HN 0.471 nan 8.300 nan 0.000 0.511 179 K N 0.352 120.888 120.400 0.226 0.000 2.076 179 K HA 0.005 4.327 4.320 0.004 0.000 0.204 179 K C -0.350 176.314 176.600 0.107 0.000 1.051 179 K CA 0.887 57.249 56.287 0.125 0.000 0.949 179 K CB -0.235 32.320 32.500 0.091 0.000 0.726 179 K HN 0.612 nan 8.250 nan 0.000 0.443 180 N N 0.221 118.983 118.700 0.102 0.000 2.321 180 N HA 0.343 5.085 4.740 0.004 0.000 0.299 180 N C -2.876 172.632 175.510 -0.005 0.000 1.048 180 N CA -2.250 50.823 53.050 0.038 0.000 0.836 180 N CB 0.665 39.155 38.487 0.006 0.000 1.269 180 N HN -0.261 nan 8.380 nan 0.000 0.486 181 P HA -0.004 nan 4.420 nan 0.000 0.269 181 P C 0.180 177.361 177.300 -0.199 0.000 1.211 181 P CA -0.105 62.969 63.100 -0.044 0.000 0.781 181 P CB 0.768 32.465 31.700 -0.005 0.000 0.877 182 V N -0.181 119.530 119.914 -0.338 0.000 3.264 182 V HA 0.206 4.329 4.120 0.004 0.000 0.262 182 V C -0.064 175.581 176.094 -0.748 0.000 1.616 182 V CA 0.441 62.328 62.300 -0.687 0.000 1.033 182 V CB -0.033 31.068 31.823 -1.204 0.000 0.865 182 V HN 0.343 nan 8.190 nan 0.000 0.420 183 F N 0.000 119.909 119.950 -0.069 0.000 2.286 183 F HA 0.000 4.529 4.527 0.004 0.000 0.279 183 F CA 0.000 57.974 58.000 -0.044 0.000 1.383 183 F CB 0.000 38.981 39.000 -0.031 0.000 1.145 183 F HN 0.000 nan 8.300 nan 0.000 0.574