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 3e8e_1_A DATA FIRST_RESID 7 DATA SEQUENCE KKGXEQESVK EFLAKAKEDF LKKWENPAQN TAHLDQFERI KTLGTGSFGR DATA SEQUENCE VMLVKHMETG NHYAMKILDK QKVVKLKQIE HTLNEKRILQ AVNFPFLVKL DATA SEQUENCE EFSFKDNSNL YMVMEYVPGG EMFSHLRRIG RFSEPHARFY AAQIVLTFEY DATA SEQUENCE LHSLDLIYRD LKPENLLIDQ QGYIQVTDFG FAKRVKGRTW XLCGTPEYLA DATA SEQUENCE PEIILSKGYN KAVDWWALGV LIYEMAAGYP PFFADQPIQI YEKIVSGKVR DATA SEQUENCE FPSHFSSDLK DLLRNLLQVD LTKRFGNLKN GVNDIKNHKW FATTDWIAIY DATA SEQUENCE QRKVEAPFIP KFKGPGDTSN FDDYEEEEIR VXINEKCGKE FSEF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.609 176.600 0.015 0.000 0.988 7 K CA 0.000 56.297 56.287 0.017 0.000 0.838 7 K CB 0.000 32.508 32.500 0.014 0.000 1.064 8 K N 0.065 120.475 120.400 0.017 0.000 2.484 8 K HA 0.445 4.782 4.320 0.029 0.000 0.226 8 K C 0.328 176.938 176.600 0.017 0.000 1.031 8 K CA -0.621 55.675 56.287 0.015 0.000 1.026 8 K CB 1.455 33.963 32.500 0.014 0.000 1.412 8 K HN 0.187 nan 8.250 nan 0.000 0.492 12 Q N 1.070 120.865 119.800 -0.008 0.000 2.050 12 Q HA -0.167 4.191 4.340 0.029 0.000 0.202 12 Q C 1.319 177.317 176.000 -0.002 0.000 0.980 12 Q CA 1.563 57.356 55.803 -0.017 0.000 0.840 12 Q CB 0.011 28.735 28.738 -0.022 0.000 0.898 12 Q HN 0.219 nan 8.270 nan 0.000 0.424 13 E N 0.621 120.823 120.200 0.004 0.000 2.153 13 E HA -0.121 4.246 4.350 0.029 0.000 0.194 13 E C 1.977 178.592 176.600 0.025 0.000 0.988 13 E CA 1.143 57.551 56.400 0.013 0.000 0.811 13 E CB -0.194 29.513 29.700 0.011 0.000 0.746 13 E HN 0.151 nan 8.360 nan 0.000 0.466 14 S N -0.447 115.267 115.700 0.023 0.000 2.368 14 S HA -0.113 4.374 4.470 0.029 0.000 0.224 14 S C 2.022 176.656 174.600 0.057 0.000 1.029 14 S CA 0.948 59.168 58.200 0.034 0.000 0.988 14 S CB -0.199 63.009 63.200 0.014 0.000 0.838 14 S HN 0.116 nan 8.310 nan 0.000 0.462 15 V N 1.936 121.870 119.914 0.034 0.000 2.343 15 V HA -0.147 3.991 4.120 0.029 0.000 0.247 15 V C 2.549 178.723 176.094 0.132 0.000 1.051 15 V CA 2.208 64.549 62.300 0.068 0.000 1.036 15 V CB -0.638 31.191 31.823 0.011 0.000 0.654 15 V HN 0.518 nan 8.190 nan 0.000 0.451 16 K N -0.038 120.403 120.400 0.070 0.000 2.032 16 K HA -0.240 4.097 4.320 0.029 0.000 0.209 16 K C 2.125 178.761 176.600 0.060 0.000 1.048 16 K CA 1.986 58.304 56.287 0.052 0.000 0.927 16 K CB -0.142 32.372 32.500 0.024 0.000 0.712 16 K HN 0.558 nan 8.250 nan 0.000 0.441 17 E N -0.425 119.817 120.200 0.070 0.000 2.077 17 E HA -0.206 4.161 4.350 0.029 0.000 0.193 17 E C 1.818 178.473 176.600 0.091 0.000 0.989 17 E CA 1.343 57.783 56.400 0.067 0.000 0.800 17 E CB -0.205 29.536 29.700 0.068 0.000 0.746 17 E HN 0.336 nan 8.360 nan 0.000 0.452 18 F N 1.424 121.376 119.950 0.004 0.000 2.102 18 F HA -0.190 4.355 4.527 0.029 0.000 0.298 18 F C 1.862 177.694 175.800 0.054 0.000 1.105 18 F CA 1.358 59.368 58.000 0.018 0.000 1.239 18 F CB -0.163 38.820 39.000 -0.029 0.000 0.991 18 F HN -0.086 nan 8.300 nan 0.000 0.474 19 L N 0.008 121.214 121.223 -0.028 0.000 2.093 19 L HA -0.151 4.206 4.340 0.029 0.000 0.208 19 L C 2.846 179.623 176.870 -0.156 0.000 1.085 19 L CA 1.019 55.780 54.840 -0.132 0.000 0.755 19 L CB -1.251 40.829 42.059 0.036 0.000 0.904 19 L HN 0.288 nan 8.230 nan 0.000 0.435 20 A N -0.216 122.555 122.820 -0.083 0.000 1.908 20 A HA -0.214 4.123 4.320 0.029 0.000 0.218 20 A C 2.386 179.922 177.584 -0.079 0.000 1.181 20 A CA 1.575 53.574 52.037 -0.064 0.000 0.627 20 A CB -0.323 18.661 19.000 -0.027 0.000 0.818 20 A HN 0.188 nan 8.150 nan 0.000 0.445 21 K N -0.484 119.850 120.400 -0.110 0.000 2.097 21 K HA 0.003 4.340 4.320 0.029 0.000 0.205 21 K C 2.294 178.817 176.600 -0.128 0.000 1.050 21 K CA 1.170 57.397 56.287 -0.100 0.000 0.938 21 K CB -0.525 31.922 32.500 -0.089 0.000 0.718 21 K HN 0.441 nan 8.250 nan 0.000 0.442 22 A N 1.459 124.119 122.820 -0.266 0.000 1.933 22 A HA -0.188 4.149 4.320 0.029 0.000 0.218 22 A C 2.141 179.705 177.584 -0.034 0.000 1.175 22 A CA 1.661 53.600 52.037 -0.164 0.000 0.628 22 A CB -0.309 18.543 19.000 -0.246 0.000 0.814 22 A HN 0.251 nan 8.150 nan 0.000 0.444 23 K N -0.272 120.077 120.400 -0.085 0.000 2.057 23 K HA -0.169 4.168 4.320 0.029 0.000 0.206 23 K C 1.923 178.564 176.600 0.068 0.000 1.050 23 K CA 1.566 57.836 56.287 -0.027 0.000 0.935 23 K CB -0.147 32.308 32.500 -0.074 0.000 0.715 23 K HN 0.639 nan 8.250 nan 0.000 0.439 24 E N 0.473 120.692 120.200 0.030 0.000 2.058 24 E HA -0.238 4.129 4.350 0.029 0.000 0.194 24 E C 1.753 178.395 176.600 0.070 0.000 0.997 24 E CA 1.752 58.178 56.400 0.044 0.000 0.801 24 E CB -0.116 29.596 29.700 0.021 0.000 0.746 24 E HN 0.330 nan 8.360 nan 0.000 0.450 25 D N -0.224 120.222 120.400 0.077 0.000 2.097 25 D HA -0.187 4.470 4.640 0.029 0.000 0.195 25 D C 1.649 178.030 176.300 0.135 0.000 0.989 25 D CA 0.878 54.935 54.000 0.095 0.000 0.827 25 D CB -0.124 40.736 40.800 0.101 0.000 0.966 25 D HN 0.098 nan 8.370 nan 0.000 0.456 26 F N 0.741 120.713 119.950 0.036 0.000 2.069 26 F HA -0.127 4.419 4.527 0.032 0.000 0.298 26 F C 1.954 177.810 175.800 0.093 0.000 1.113 26 F CA 1.386 59.416 58.000 0.050 0.000 1.214 26 F CB -0.386 38.586 39.000 -0.046 0.000 0.978 26 F HN -0.013 nan 8.300 nan 0.000 0.474 27 L N 0.247 121.533 121.223 0.105 0.000 2.042 27 L HA -0.267 4.090 4.340 0.029 0.000 0.210 27 L C 2.500 179.391 176.870 0.035 0.000 1.076 27 L CA 1.763 56.639 54.840 0.060 0.000 0.749 27 L CB -0.799 41.334 42.059 0.123 0.000 0.893 27 L HN 0.118 nan 8.230 nan 0.000 0.432 28 K N 0.256 120.674 120.400 0.030 0.000 2.044 28 K HA -0.222 4.115 4.320 0.029 0.000 0.210 28 K C 2.151 178.746 176.600 -0.008 0.000 1.049 28 K CA 1.671 57.969 56.287 0.018 0.000 0.927 28 K CB -0.093 32.421 32.500 0.024 0.000 0.713 28 K HN 0.281 nan 8.250 nan 0.000 0.443 29 K N -0.310 120.071 120.400 -0.032 0.000 2.116 29 K HA -0.113 4.224 4.320 0.029 0.000 0.203 29 K C 1.859 178.411 176.600 -0.081 0.000 1.052 29 K CA 0.823 57.080 56.287 -0.051 0.000 0.952 29 K CB -0.117 32.364 32.500 -0.033 0.000 0.729 29 K HN 0.347 nan 8.250 nan 0.000 0.446 30 W N 2.558 123.609 121.300 -0.416 0.000 2.363 30 W HA -0.246 4.435 4.660 0.034 0.000 0.296 30 W C 1.710 178.102 176.519 -0.211 0.000 1.212 30 W CA 1.848 58.931 57.345 -0.437 0.000 1.260 30 W CB 0.236 29.267 29.460 -0.714 0.000 1.131 30 W HN 0.124 nan 8.180 nan 0.000 0.530 31 E N 0.953 121.120 120.200 -0.054 0.000 2.046 31 E HA -0.127 4.240 4.350 0.029 0.000 0.190 31 E C 0.366 176.894 176.600 -0.120 0.000 0.982 31 E CA 1.251 57.599 56.400 -0.088 0.000 0.800 31 E CB -0.702 28.996 29.700 -0.003 0.000 0.756 31 E HN 0.027 nan 8.360 nan 0.000 0.449 32 N N 2.255 120.901 118.700 -0.090 0.000 3.044 32 N HA 0.244 5.001 4.740 0.029 0.000 0.254 32 N C -2.569 172.886 175.510 -0.091 0.000 1.253 32 N CA -1.132 51.870 53.050 -0.080 0.000 0.944 32 N CB 1.400 39.861 38.487 -0.044 0.000 1.217 32 N HN 0.150 nan 8.380 nan 0.000 0.498 33 P HA 0.204 nan 4.420 nan 0.000 0.279 33 P C -0.458 176.787 177.300 -0.091 0.000 1.239 33 P CA -0.441 62.580 63.100 -0.131 0.000 0.789 33 P CB 0.867 32.446 31.700 -0.201 0.000 0.933 34 A N 3.242 126.019 122.820 -0.072 0.000 2.388 34 A HA 0.354 4.691 4.320 0.029 0.000 0.257 34 A C -0.096 177.458 177.584 -0.051 0.000 1.095 34 A CA -0.026 51.987 52.037 -0.040 0.000 0.791 34 A CB -0.045 18.943 19.000 -0.021 0.000 1.029 34 A HN 0.579 nan 8.150 nan 0.000 0.489 35 Q N 0.733 120.528 119.800 -0.007 0.000 2.389 35 Q HA 0.302 4.659 4.340 0.029 0.000 0.277 35 Q C -0.594 175.465 176.000 0.098 0.000 1.082 35 Q CA -1.081 54.731 55.803 0.014 0.000 0.810 35 Q CB 1.686 30.431 28.738 0.012 0.000 1.374 35 Q HN 0.870 nan 8.270 nan 0.000 0.422 36 N N 0.790 119.595 118.700 0.175 0.000 2.714 36 N HA -0.168 4.589 4.740 0.029 0.000 0.252 36 N C 0.151 175.784 175.510 0.206 0.000 1.014 36 N CA 1.243 54.437 53.050 0.241 0.000 0.735 36 N CB -0.844 37.753 38.487 0.184 0.000 0.924 36 N HN 0.810 nan 8.380 nan 0.000 0.540 37 T N -3.320 111.395 114.554 0.268 0.000 3.148 37 T HA 0.580 4.948 4.350 0.029 0.000 0.253 37 T C 0.739 175.598 174.700 0.265 0.000 1.134 37 T CA 0.555 62.822 62.100 0.278 0.000 1.051 37 T CB 0.325 69.396 68.868 0.339 0.000 0.959 37 T HN 0.612 nan 8.240 nan 0.000 0.525 38 A N 0.105 123.002 122.820 0.127 0.000 2.568 38 A HA 0.682 5.019 4.320 0.029 0.000 0.291 38 A C -1.526 175.613 177.584 -0.742 0.000 1.159 38 A CA -0.938 50.950 52.037 -0.248 0.000 0.679 38 A CB 1.110 19.956 19.000 -0.256 0.000 1.285 38 A HN 0.404 nan 8.150 nan 0.000 0.428 39 H N -0.127 118.395 119.070 -0.914 0.000 2.821 39 H HA 0.456 5.015 4.556 0.005 0.000 0.373 39 H C 0.260 175.112 175.328 -0.794 0.000 1.165 39 H CA -0.466 55.018 56.048 -0.940 0.000 1.154 39 H CB 1.990 31.483 29.762 -0.448 0.000 1.765 39 H HN 0.582 nan 8.280 nan 0.000 0.549 40 L N 2.592 123.323 121.223 -0.820 0.000 2.042 40 L HA -0.162 4.196 4.340 0.029 0.000 0.210 40 L C 1.194 178.101 176.870 0.061 0.000 1.076 40 L CA 2.440 57.137 54.840 -0.238 0.000 0.749 40 L CB -0.648 41.204 42.059 -0.345 0.000 0.893 40 L HN 0.746 nan 8.230 nan 0.000 0.432 41 D N -2.201 118.299 120.400 0.167 0.000 2.325 41 D HA -0.081 4.576 4.640 0.029 0.000 0.234 41 D C 1.530 177.763 176.300 -0.112 0.000 1.122 41 D CA 0.222 54.249 54.000 0.046 0.000 0.850 41 D CB -0.403 40.416 40.800 0.032 0.000 0.921 41 D HN 0.483 nan 8.370 nan 0.000 0.513 42 Q N -0.745 118.917 119.800 -0.231 0.000 2.425 42 Q HA 0.174 4.532 4.340 0.029 0.000 0.204 42 Q C -0.518 174.975 176.000 -0.845 0.000 0.933 42 Q CA 0.340 55.774 55.803 -0.615 0.000 0.939 42 Q CB 0.222 28.445 28.738 -0.858 0.000 1.044 42 Q HN 0.301 nan 8.270 nan 0.000 0.513 43 F N -0.028 119.814 119.950 -0.179 0.000 2.546 43 F HA 0.316 4.855 4.527 0.020 0.000 0.320 43 F C -0.047 175.720 175.800 -0.055 0.000 1.076 43 F CA -1.201 56.745 58.000 -0.091 0.000 0.928 43 F CB 1.560 40.563 39.000 0.004 0.000 1.189 43 F HN -0.221 nan 8.300 nan 0.000 0.465 44 E N 2.870 123.157 120.200 0.145 0.000 2.109 44 E HA 0.353 4.721 4.350 0.029 0.000 0.278 44 E C -0.754 175.907 176.600 0.101 0.000 0.954 44 E CA -0.784 55.663 56.400 0.079 0.000 0.779 44 E CB 0.763 30.477 29.700 0.024 0.000 1.093 44 E HN 0.567 nan 8.360 nan 0.000 0.401 45 R N 4.246 124.796 120.500 0.083 0.000 2.347 45 R HA 0.207 4.565 4.340 0.029 0.000 0.304 45 R C 0.662 176.988 176.300 0.043 0.000 1.072 45 R CA 0.277 56.415 56.100 0.063 0.000 0.980 45 R CB 0.688 31.022 30.300 0.057 0.000 0.986 45 R HN 0.651 nan 8.270 nan 0.000 0.448 46 I N 1.109 121.698 120.570 0.031 0.000 3.443 46 I HA 0.139 4.326 4.170 0.029 0.000 0.277 46 I C 0.413 176.535 176.117 0.008 0.000 1.169 46 I CA 0.262 61.577 61.300 0.024 0.000 1.419 46 I CB 0.407 38.428 38.000 0.036 0.000 1.331 46 I HN 0.395 nan 8.210 nan 0.000 0.458 47 K N 0.002 120.394 120.400 -0.014 0.000 2.622 47 K HA 0.254 4.591 4.320 0.029 0.000 0.273 47 K C -1.272 175.304 176.600 -0.039 0.000 0.957 47 K CA -0.462 55.818 56.287 -0.013 0.000 0.861 47 K CB 1.893 34.385 32.500 -0.013 0.000 1.405 47 K HN -0.212 nan 8.250 nan 0.000 0.406 48 T N 3.807 118.356 114.554 -0.008 0.000 2.794 48 T HA 0.245 4.612 4.350 0.029 0.000 0.296 48 T C 1.125 175.793 174.700 -0.053 0.000 0.949 48 T CA -0.174 61.897 62.100 -0.049 0.000 1.101 48 T CB 0.432 69.288 68.868 -0.019 0.000 0.905 48 T HN 0.428 nan 8.240 nan 0.000 0.516 49 L N 2.231 123.340 121.223 -0.190 0.000 2.513 49 L HA 0.408 4.765 4.340 0.029 0.000 0.222 49 L C 1.268 177.985 176.870 -0.255 0.000 1.096 49 L CA -0.114 54.587 54.840 -0.232 0.000 0.857 49 L CB 0.210 42.014 42.059 -0.425 0.000 1.026 49 L HN 0.778 nan 8.230 nan 0.000 0.469 50 G N -1.302 107.134 108.800 -0.607 0.000 2.519 50 G HA2 0.398 4.375 3.960 0.029 0.000 0.292 50 G HA3 0.398 4.375 3.960 0.029 0.000 0.292 50 G C -1.685 172.800 174.900 -0.692 0.000 1.507 50 G CA -0.265 44.343 45.100 -0.819 0.000 0.806 50 G HN -0.292 nan 8.290 nan 0.000 0.523 51 T N -1.152 113.050 114.554 -0.587 0.000 2.906 51 T HA 0.881 5.248 4.350 0.029 0.000 0.295 51 T C 0.193 174.755 174.700 -0.230 0.000 1.075 51 T CA 0.475 62.377 62.100 -0.330 0.000 1.005 51 T CB 1.733 70.478 68.868 -0.204 0.000 1.136 51 T HN 1.704 nan 8.240 nan 0.000 0.498 52 G N 0.482 109.132 108.800 -0.250 0.000 2.788 52 G HA2 0.481 4.459 3.960 0.029 0.000 0.293 52 G HA3 0.481 4.459 3.960 0.029 0.000 0.293 52 G C 0.667 175.407 174.900 -0.267 0.000 1.392 52 G CA -0.293 44.621 45.100 -0.310 0.000 0.810 52 G HN 0.607 nan 8.290 nan 0.000 0.508 53 S N -0.841 114.704 115.700 -0.259 0.000 2.402 53 S HA -0.044 4.444 4.470 0.029 0.000 0.229 53 S C 1.312 175.923 174.600 0.018 0.000 1.021 53 S CA 1.867 60.037 58.200 -0.049 0.000 0.974 53 S CB -0.342 62.934 63.200 0.127 0.000 0.800 53 S HN 0.591 nan 8.310 nan 0.000 0.484 54 F N -0.791 119.147 119.950 -0.020 0.000 2.735 54 F HA 0.730 5.273 4.527 0.027 0.000 0.308 54 F C 0.628 176.376 175.800 -0.087 0.000 1.112 54 F CA -0.408 57.566 58.000 -0.043 0.000 1.235 54 F CB 0.061 39.047 39.000 -0.024 0.000 1.027 54 F HN 0.114 nan 8.300 nan 0.000 0.528 55 G N 1.073 109.734 108.800 -0.232 0.000 2.356 55 G HA2 0.561 4.538 3.960 0.029 0.000 0.281 55 G HA3 0.561 4.538 3.960 0.029 0.000 0.281 55 G C -1.734 173.029 174.900 -0.229 0.000 1.246 55 G CA -0.780 44.201 45.100 -0.199 0.000 0.889 55 G HN 0.459 nan 8.290 nan 0.000 0.486 56 R N -2.007 118.370 120.500 -0.204 0.000 2.733 56 R HA 0.752 5.110 4.340 0.029 0.000 0.272 56 R C -1.830 174.364 176.300 -0.177 0.000 1.029 56 R CA -0.968 55.009 56.100 -0.205 0.000 0.888 56 R CB 1.619 31.815 30.300 -0.173 0.000 1.251 56 R HN 0.606 nan 8.270 nan 0.000 0.464 57 V N 1.861 121.663 119.914 -0.187 0.000 2.448 57 V HA 0.524 4.661 4.120 0.029 0.000 0.295 57 V C -0.271 175.737 176.094 -0.145 0.000 1.025 57 V CA -0.584 61.633 62.300 -0.139 0.000 0.859 57 V CB 1.504 33.260 31.823 -0.112 0.000 0.988 57 V HN 0.631 nan 8.190 nan 0.000 0.431 58 M N 4.338 123.876 119.600 -0.102 0.000 2.602 58 M HA 0.551 5.049 4.480 0.029 0.000 0.312 58 M C -0.975 175.261 176.300 -0.108 0.000 1.181 58 M CA -0.958 54.283 55.300 -0.099 0.000 0.910 58 M CB 2.372 34.940 32.600 -0.053 0.000 1.723 58 M HN 0.485 nan 8.290 nan 0.000 0.459 59 L N 3.457 124.584 121.223 -0.160 0.000 2.367 59 L HA 0.560 4.917 4.340 0.029 0.000 0.275 59 L C -0.695 176.146 176.870 -0.048 0.000 1.129 59 L CA -0.100 54.616 54.840 -0.207 0.000 0.839 59 L CB 0.775 42.625 42.059 -0.347 0.000 1.133 59 L HN 0.548 nan 8.230 nan 0.000 0.453 60 V N 2.064 122.001 119.914 0.038 0.000 3.102 60 V HA 0.675 4.812 4.120 0.029 0.000 0.312 60 V C -0.881 175.323 176.094 0.182 0.000 1.135 60 V CA -1.070 61.310 62.300 0.134 0.000 1.022 60 V CB 1.876 33.793 31.823 0.157 0.000 1.056 60 V HN 0.813 nan 8.190 nan 0.000 0.436 61 K N 1.480 121.973 120.400 0.155 0.000 2.502 61 K HA 0.368 4.705 4.320 0.029 0.000 0.254 61 K C -0.794 175.907 176.600 0.169 0.000 0.947 61 K CA -0.653 55.632 56.287 -0.004 0.000 0.834 61 K CB 0.901 33.273 32.500 -0.214 0.000 1.112 61 K HN 1.072 nan 8.250 nan 0.000 0.427 62 H N 6.418 125.592 119.070 0.174 0.000 2.955 62 H HA 0.032 4.602 4.556 0.023 0.000 0.290 62 H C 0.752 176.016 175.328 -0.107 0.000 1.047 62 H CA 0.628 56.681 56.048 0.007 0.000 1.484 62 H CB 0.749 30.648 29.762 0.228 0.000 1.501 62 H HN 0.731 nan 8.280 nan 0.000 0.521 63 M N 3.328 122.687 119.600 -0.401 0.000 2.175 63 M HA -0.122 4.375 4.480 0.029 0.000 0.264 63 M C 1.968 178.173 176.300 -0.159 0.000 1.063 63 M CA 1.384 56.544 55.300 -0.232 0.000 1.119 63 M CB 0.071 32.522 32.600 -0.249 0.000 1.377 63 M HN 0.658 nan 8.290 nan 0.000 0.415 64 E N -0.267 119.805 120.200 -0.213 0.000 2.007 64 E HA -0.193 4.174 4.350 0.029 0.000 0.194 64 E C 2.030 178.679 176.600 0.082 0.000 0.999 64 E CA 1.836 58.213 56.400 -0.039 0.000 0.811 64 E CB -0.248 29.459 29.700 0.011 0.000 0.762 64 E HN 0.360 nan 8.360 nan 0.000 0.450 65 T N -1.668 113.045 114.554 0.265 0.000 2.985 65 T HA 0.035 4.402 4.350 0.029 0.000 0.266 65 T C 1.311 176.070 174.700 0.099 0.000 1.076 65 T CA 1.321 63.524 62.100 0.171 0.000 1.135 65 T CB -0.154 68.799 68.868 0.142 0.000 0.890 65 T HN 0.478 nan 8.240 nan 0.000 0.480 66 G N 1.085 109.937 108.800 0.088 0.000 2.179 66 G HA2 -0.245 3.732 3.960 0.029 0.000 0.260 66 G HA3 -0.245 3.732 3.960 0.029 0.000 0.260 66 G C -0.044 174.817 174.900 -0.065 0.000 0.977 66 G CA 0.171 45.268 45.100 -0.005 0.000 0.641 66 G HN 0.643 nan 8.290 nan 0.000 0.533 67 N N 0.988 119.675 118.700 -0.022 0.000 2.518 67 N HA 0.387 5.144 4.740 0.029 0.000 0.266 67 N C 0.013 175.356 175.510 -0.279 0.000 1.196 67 N CA -0.371 52.596 53.050 -0.137 0.000 0.947 67 N CB 0.390 38.750 38.487 -0.212 0.000 1.098 67 N HN 0.313 nan 8.380 nan 0.000 0.450 68 H N 1.512 120.462 119.070 -0.201 0.000 2.487 68 H HA 0.261 4.836 4.556 0.030 0.000 0.333 68 H C -0.743 174.401 175.328 -0.305 0.000 1.114 68 H CA 0.253 56.220 56.048 -0.134 0.000 1.310 68 H CB 0.738 30.478 29.762 -0.036 0.000 1.462 68 H HN 0.518 nan 8.280 nan 0.000 0.516 69 Y N -0.658 119.806 120.300 0.273 0.000 2.638 69 Y HA 0.461 5.032 4.550 0.035 0.000 0.339 69 Y C -0.066 175.907 175.900 0.121 0.000 1.084 69 Y CA -1.065 57.182 58.100 0.245 0.000 1.068 69 Y CB 1.375 39.991 38.460 0.261 0.000 1.294 69 Y HN 0.678 nan 8.280 nan 0.000 0.480 70 A N 2.223 125.240 122.820 0.328 0.000 2.306 70 A HA 0.732 5.069 4.320 0.029 0.000 0.314 70 A C -0.809 176.836 177.584 0.102 0.000 1.164 70 A CA -0.593 51.539 52.037 0.158 0.000 0.822 70 A CB 0.597 19.715 19.000 0.197 0.000 1.130 70 A HN 0.775 nan 8.150 nan 0.000 0.496 71 M N 2.751 122.359 119.600 0.013 0.000 2.259 71 M HA 0.392 4.889 4.480 0.029 0.000 0.304 71 M C -0.745 175.530 176.300 -0.042 0.000 1.019 71 M CA -0.415 54.863 55.300 -0.036 0.000 0.922 71 M CB 1.294 33.841 32.600 -0.090 0.000 1.600 71 M HN 0.712 nan 8.290 nan 0.000 0.433 72 K N 5.617 125.989 120.400 -0.046 0.000 2.227 72 K HA 0.557 4.894 4.320 0.029 0.000 0.280 72 K C -1.546 174.965 176.600 -0.148 0.000 1.041 72 K CA -0.361 55.879 56.287 -0.078 0.000 0.905 72 K CB 0.755 33.232 32.500 -0.038 0.000 1.068 72 K HN 0.729 nan 8.250 nan 0.000 0.470 73 I N 5.928 126.380 120.570 -0.196 0.000 2.382 73 I HA 0.238 4.425 4.170 0.029 0.000 0.286 73 I C -1.162 174.766 176.117 -0.314 0.000 1.002 73 I CA -0.959 60.131 61.300 -0.351 0.000 1.135 73 I CB 1.254 39.098 38.000 -0.260 0.000 1.288 73 I HN 0.345 nan 8.210 nan 0.000 0.448 74 L N 5.503 126.493 121.223 -0.388 0.000 2.313 74 L HA 0.401 4.758 4.340 0.029 0.000 0.283 74 L C 0.056 176.742 176.870 -0.307 0.000 1.013 74 L CA -0.361 54.343 54.840 -0.227 0.000 0.816 74 L CB 1.133 43.106 42.059 -0.144 0.000 1.236 74 L HN 0.449 nan 8.230 nan 0.000 0.419 75 D N 2.885 123.186 120.400 -0.164 0.000 2.338 75 D HA 0.054 4.711 4.640 0.029 0.000 0.255 75 D C 0.912 177.102 176.300 -0.183 0.000 1.237 75 D CA 0.131 54.033 54.000 -0.164 0.000 0.883 75 D CB 0.967 41.727 40.800 -0.067 0.000 1.087 75 D HN 0.470 nan 8.370 nan 0.000 0.485 76 K N 2.543 122.753 120.400 -0.316 0.000 2.044 76 K HA -0.234 4.103 4.320 0.029 0.000 0.210 76 K C 1.910 178.482 176.600 -0.047 0.000 1.049 76 K CA 1.441 57.495 56.287 -0.388 0.000 0.927 76 K CB 0.115 32.325 32.500 -0.482 0.000 0.713 76 K HN 0.560 nan 8.250 nan 0.000 0.443 77 Q N 0.636 120.421 119.800 -0.026 0.000 2.096 77 Q HA -0.184 4.173 4.340 0.029 0.000 0.204 77 Q C 1.980 178.000 176.000 0.033 0.000 0.982 77 Q CA 1.564 57.382 55.803 0.025 0.000 0.850 77 Q CB -0.068 28.675 28.738 0.009 0.000 0.901 77 Q HN 0.280 nan 8.270 nan 0.000 0.422 78 K N -0.058 120.358 120.400 0.027 0.000 2.155 78 K HA -0.072 4.265 4.320 0.029 0.000 0.203 78 K C 2.080 178.705 176.600 0.042 0.000 1.052 78 K CA 0.981 57.304 56.287 0.062 0.000 0.948 78 K CB 0.039 32.604 32.500 0.108 0.000 0.728 78 K HN 0.011 nan 8.250 nan 0.000 0.448 79 V N 1.052 120.965 119.914 -0.002 0.000 2.343 79 V HA -0.222 3.915 4.120 0.029 0.000 0.247 79 V C 2.232 178.309 176.094 -0.027 0.000 1.051 79 V CA 1.465 63.696 62.300 -0.116 0.000 1.036 79 V CB -0.279 31.527 31.823 -0.029 0.000 0.654 79 V HN 0.075 nan 8.190 nan 0.000 0.451 80 V N -0.245 119.714 119.914 0.074 0.000 2.270 80 V HA -0.280 3.857 4.120 0.029 0.000 0.245 80 V C 2.416 178.506 176.094 -0.006 0.000 1.043 80 V CA 2.306 64.624 62.300 0.029 0.000 1.014 80 V CB -0.682 31.179 31.823 0.062 0.000 0.645 80 V HN 0.518 nan 8.190 nan 0.000 0.447 81 K N -0.118 120.290 120.400 0.012 0.000 2.074 81 K HA -0.171 4.166 4.320 0.029 0.000 0.209 81 K C 1.721 178.326 176.600 0.008 0.000 1.048 81 K CA 1.672 57.967 56.287 0.013 0.000 0.926 81 K CB -0.188 32.330 32.500 0.030 0.000 0.713 81 K HN 0.403 nan 8.250 nan 0.000 0.444 82 L N 0.833 122.055 121.223 -0.001 0.000 2.629 82 L HA 0.104 4.461 4.340 0.029 0.000 0.230 82 L C -0.080 176.769 176.870 -0.034 0.000 1.151 82 L CA 0.039 54.883 54.840 0.006 0.000 0.924 82 L CB 0.012 42.098 42.059 0.046 0.000 1.137 82 L HN 0.164 nan 8.230 nan 0.000 0.457 83 K N 0.525 120.889 120.400 -0.060 0.000 3.096 83 K HA -0.210 4.127 4.320 0.029 0.000 0.266 83 K C 0.306 176.823 176.600 -0.139 0.000 1.043 83 K CA 0.209 56.442 56.287 -0.089 0.000 0.758 83 K CB -0.942 31.520 32.500 -0.064 0.000 1.260 83 K HN 0.352 nan 8.250 nan 0.000 0.481 84 Q N -0.646 119.052 119.800 -0.171 0.000 2.179 84 Q HA 0.221 4.578 4.340 0.029 0.000 0.213 84 Q C 1.631 177.558 176.000 -0.122 0.000 0.833 84 Q CA 0.035 55.724 55.803 -0.189 0.000 0.990 84 Q CB 0.306 28.770 28.738 -0.457 0.000 1.132 84 Q HN 0.490 nan 8.270 nan 0.000 0.493 85 I N 0.677 121.170 120.570 -0.128 0.000 2.099 85 I HA -0.304 3.883 4.170 0.029 0.000 0.239 85 I C 2.439 178.519 176.117 -0.061 0.000 1.066 85 I CA 1.531 62.753 61.300 -0.130 0.000 1.324 85 I CB -0.138 37.653 38.000 -0.349 0.000 1.037 85 I HN 0.262 nan 8.210 nan 0.000 0.401 86 E N 0.430 120.566 120.200 -0.107 0.000 2.085 86 E HA -0.264 4.103 4.350 0.029 0.000 0.194 86 E C 2.144 178.815 176.600 0.117 0.000 0.994 86 E CA 1.542 57.923 56.400 -0.032 0.000 0.801 86 E CB -0.101 29.544 29.700 -0.091 0.000 0.743 86 E HN 0.626 nan 8.360 nan 0.000 0.453 87 H N -0.877 118.249 119.070 0.095 0.000 2.387 87 H HA -0.100 4.472 4.556 0.028 0.000 0.299 87 H C 2.489 177.912 175.328 0.158 0.000 1.090 87 H CA 1.650 57.786 56.048 0.146 0.000 1.332 87 H CB 0.021 29.890 29.762 0.178 0.000 1.386 87 H HN 0.329 nan 8.280 nan 0.000 0.516 88 T N -0.566 114.148 114.554 0.268 0.000 2.904 88 T HA -0.079 4.288 4.350 0.029 0.000 0.267 88 T C 2.015 176.938 174.700 0.372 0.000 1.059 88 T CA 0.704 62.978 62.100 0.291 0.000 1.137 88 T CB -0.425 68.593 68.868 0.250 0.000 0.879 88 T HN 0.219 nan 8.240 nan 0.000 0.467 89 L N 1.120 122.537 121.223 0.323 0.000 2.056 89 L HA -0.040 4.318 4.340 0.029 0.000 0.207 89 L C 2.927 179.921 176.870 0.206 0.000 1.078 89 L CA 1.164 56.166 54.840 0.270 0.000 0.749 89 L CB -0.844 41.319 42.059 0.173 0.000 0.901 89 L HN 0.229 nan 8.230 nan 0.000 0.433 90 N N 0.347 119.194 118.700 0.243 0.000 2.036 90 N HA -0.264 4.493 4.740 0.029 0.000 0.195 90 N C 1.761 177.460 175.510 0.315 0.000 1.037 90 N CA 1.663 54.889 53.050 0.293 0.000 0.855 90 N CB -0.303 38.375 38.487 0.318 0.000 1.033 90 N HN 0.421 nan 8.380 nan 0.000 0.423 91 E N 0.905 121.287 120.200 0.302 0.000 2.049 91 E HA -0.214 4.154 4.350 0.029 0.000 0.198 91 E C 1.928 178.678 176.600 0.250 0.000 1.007 91 E CA 1.268 57.856 56.400 0.313 0.000 0.809 91 E CB 0.078 29.945 29.700 0.279 0.000 0.749 91 E HN 0.113 nan 8.360 nan 0.000 0.450 92 K N 0.704 121.214 120.400 0.184 0.000 2.025 92 K HA -0.159 4.178 4.320 0.029 0.000 0.207 92 K C 2.358 178.964 176.600 0.011 0.000 1.049 92 K CA 1.216 57.518 56.287 0.026 0.000 0.933 92 K CB -0.252 32.101 32.500 -0.245 0.000 0.714 92 K HN 0.059 nan 8.250 nan 0.000 0.438 93 R N 0.468 120.990 120.500 0.037 0.000 2.081 93 R HA -0.065 4.292 4.340 0.029 0.000 0.235 93 R C 2.441 178.908 176.300 0.280 0.000 1.131 93 R CA 1.358 57.471 56.100 0.020 0.000 0.960 93 R CB -0.204 30.021 30.300 -0.125 0.000 0.856 93 R HN 0.176 nan 8.270 nan 0.000 0.436 94 I N 0.589 121.429 120.570 0.449 0.000 2.163 94 I HA -0.305 3.882 4.170 0.029 0.000 0.240 94 I C 2.278 178.610 176.117 0.358 0.000 1.081 94 I CA 1.114 62.760 61.300 0.575 0.000 1.353 94 I CB -0.244 38.113 38.000 0.596 0.000 1.054 94 I HN 0.215 nan 8.210 nan 0.000 0.407 95 L N 0.575 121.905 121.223 0.178 0.000 2.043 95 L HA -0.278 4.079 4.340 0.029 0.000 0.212 95 L C 2.708 179.598 176.870 0.032 0.000 1.075 95 L CA 1.766 56.596 54.840 -0.018 0.000 0.752 95 L CB -0.608 41.408 42.059 -0.072 0.000 0.891 95 L HN 0.426 nan 8.230 nan 0.000 0.432 96 Q N -0.478 119.351 119.800 0.048 0.000 2.364 96 Q HA -0.073 4.285 4.340 0.029 0.000 0.207 96 Q C 1.637 177.670 176.000 0.055 0.000 0.970 96 Q CA 1.492 57.306 55.803 0.018 0.000 0.888 96 Q CB -0.319 28.401 28.738 -0.030 0.000 0.951 96 Q HN 0.364 nan 8.270 nan 0.000 0.469 97 A N 0.521 123.420 122.820 0.132 0.000 2.252 97 A HA 0.381 4.718 4.320 0.029 0.000 0.213 97 A C 0.715 178.496 177.584 0.329 0.000 1.188 97 A CA 0.195 52.306 52.037 0.123 0.000 0.863 97 A CB 0.202 19.154 19.000 -0.081 0.000 0.893 97 A HN 0.299 nan 8.150 nan 0.000 0.495 98 V N -1.508 118.628 119.914 0.369 0.000 2.863 98 V HA 0.721 4.859 4.120 0.029 0.000 0.307 98 V C -0.599 175.674 176.094 0.298 0.000 1.061 98 V CA -0.899 61.674 62.300 0.455 0.000 1.024 98 V CB 1.407 33.511 31.823 0.469 0.000 1.049 98 V HN 0.301 nan 8.190 nan 0.000 0.471 99 N N 1.500 120.399 118.700 0.331 0.000 2.616 99 N HA 0.578 5.335 4.740 0.029 0.000 0.281 99 N C -1.829 173.706 175.510 0.041 0.000 1.145 99 N CA -0.308 52.836 53.050 0.156 0.000 0.919 99 N CB 1.465 40.046 38.487 0.156 0.000 1.509 99 N HN 0.839 nan 8.380 nan 0.000 0.537 100 F N 3.946 123.742 119.950 -0.258 0.000 2.665 100 F HA 0.489 5.033 4.527 0.028 0.000 0.308 100 F C -1.921 173.670 175.800 -0.348 0.000 1.112 100 F CA -1.654 56.106 58.000 -0.399 0.000 0.972 100 F CB 2.057 40.654 39.000 -0.670 0.000 1.295 100 F HN 0.297 nan 8.300 nan 0.000 0.440 101 P HA -0.066 nan 4.420 nan 0.000 0.222 101 P C 0.307 177.118 177.300 -0.814 0.000 1.147 101 P CA 1.443 63.900 63.100 -1.071 0.000 0.790 101 P CB -0.020 30.658 31.700 -1.702 0.000 0.780 102 F N -1.507 118.382 119.950 -0.102 0.000 2.684 102 F HA 0.298 4.843 4.527 0.029 0.000 0.298 102 F C 0.618 176.506 175.800 0.146 0.000 1.120 102 F CA -0.593 57.445 58.000 0.064 0.000 1.332 102 F CB -0.471 38.603 39.000 0.125 0.000 0.986 102 F HN -0.230 nan 8.300 nan 0.000 0.524 103 L N 1.187 122.543 121.223 0.222 0.000 2.346 103 L HA 0.539 4.897 4.340 0.029 0.000 0.276 103 L C 0.015 176.950 176.870 0.108 0.000 1.006 103 L CA -1.501 53.462 54.840 0.205 0.000 0.817 103 L CB 2.022 44.198 42.059 0.196 0.000 1.272 103 L HN -0.110 nan 8.230 nan 0.000 0.421 104 V N 0.377 120.360 119.914 0.114 0.000 2.763 104 V HA 0.167 4.304 4.120 0.029 0.000 0.306 104 V C 0.024 176.127 176.094 0.014 0.000 1.059 104 V CA -0.395 61.955 62.300 0.083 0.000 1.138 104 V CB 0.547 32.444 31.823 0.123 0.000 0.940 104 V HN 0.779 nan 8.190 nan 0.000 0.489 105 K N 3.540 123.958 120.400 0.030 0.000 2.213 105 K HA 0.556 4.893 4.320 0.029 0.000 0.270 105 K C -0.725 175.871 176.600 -0.007 0.000 1.002 105 K CA -0.942 55.344 56.287 -0.002 0.000 0.868 105 K CB 1.445 33.949 32.500 0.008 0.000 1.093 105 K HN 0.806 nan 8.250 nan 0.000 0.454 106 L N 4.560 125.756 121.223 -0.045 0.000 2.361 106 L HA 0.100 4.457 4.340 0.029 0.000 0.278 106 L C 0.667 177.458 176.870 -0.131 0.000 1.113 106 L CA 0.826 55.632 54.840 -0.057 0.000 0.849 106 L CB 0.686 42.714 42.059 -0.052 0.000 1.155 106 L HN 0.771 nan 8.230 nan 0.000 0.452 107 E N 4.550 124.621 120.200 -0.214 0.000 2.206 107 E HA 0.165 4.533 4.350 0.029 0.000 0.195 107 E C -0.507 175.556 176.600 -0.895 0.000 0.935 107 E CA 0.805 56.858 56.400 -0.578 0.000 0.875 107 E CB 0.309 29.594 29.700 -0.692 0.000 0.841 107 E HN 0.511 nan 8.360 nan 0.000 0.477 108 F N -0.048 119.900 119.950 -0.004 0.000 2.626 108 F HA 0.351 4.892 4.527 0.023 0.000 0.311 108 F C -0.138 175.735 175.800 0.122 0.000 1.088 108 F CA -1.081 56.986 58.000 0.111 0.000 0.949 108 F CB 1.938 41.089 39.000 0.252 0.000 1.322 108 F HN -0.258 nan 8.300 nan 0.000 0.461 109 S N 1.216 117.148 115.700 0.386 0.000 2.564 109 S HA 0.955 5.442 4.470 0.029 0.000 0.274 109 S C -1.269 173.617 174.600 0.477 0.000 1.124 109 S CA -0.697 57.665 58.200 0.270 0.000 0.869 109 S CB 2.498 65.738 63.200 0.067 0.000 1.105 109 S HN 0.977 nan 8.310 nan 0.000 0.472 110 F N -1.529 118.638 119.950 0.361 0.000 2.978 110 F HA 0.809 5.359 4.527 0.040 0.000 0.324 110 F C -1.682 174.352 175.800 0.391 0.000 1.157 110 F CA -1.169 57.015 58.000 0.307 0.000 0.879 110 F CB 0.865 39.949 39.000 0.140 0.000 1.364 110 F HN 0.921 nan 8.300 nan 0.000 0.465 111 K N -0.161 120.525 120.400 0.477 0.000 2.556 111 K HA 0.730 5.067 4.320 0.029 0.000 0.274 111 K C -2.290 174.478 176.600 0.280 0.000 0.966 111 K CA -0.738 55.723 56.287 0.291 0.000 0.865 111 K CB 2.999 35.554 32.500 0.093 0.000 1.444 111 K HN 0.813 nan 8.250 nan 0.000 0.433 112 D N -0.134 120.401 120.400 0.225 0.000 2.846 112 D HA 0.244 4.901 4.640 0.029 0.000 0.273 112 D C 0.222 176.566 176.300 0.072 0.000 1.145 112 D CA -0.589 53.497 54.000 0.144 0.000 1.091 112 D CB 0.015 40.904 40.800 0.148 0.000 1.364 112 D HN 0.446 nan 8.370 nan 0.000 0.613 113 N N -0.668 118.068 118.700 0.059 0.000 2.149 113 N HA -0.093 4.664 4.740 0.029 0.000 0.188 113 N C 1.292 176.799 175.510 -0.005 0.000 1.019 113 N CA 1.467 54.535 53.050 0.031 0.000 0.857 113 N CB -0.212 38.296 38.487 0.035 0.000 0.997 113 N HN 0.362 nan 8.380 nan 0.000 0.426 114 S N -0.432 115.259 115.700 -0.014 0.000 2.514 114 S HA 0.205 4.693 4.470 0.029 0.000 0.223 114 S C 0.263 174.758 174.600 -0.176 0.000 1.046 114 S CA -0.222 57.938 58.200 -0.066 0.000 0.914 114 S CB 0.597 63.777 63.200 -0.032 0.000 0.807 114 S HN 0.273 nan 8.310 nan 0.000 0.497 115 N N 0.636 119.205 118.700 -0.220 0.000 2.357 115 N HA 0.500 5.258 4.740 0.029 0.000 0.284 115 N C -1.445 173.690 175.510 -0.624 0.000 1.236 115 N CA -0.474 52.279 53.050 -0.495 0.000 0.774 115 N CB 1.470 39.513 38.487 -0.741 0.000 1.534 115 N HN 0.051 nan 8.380 nan 0.000 0.478 116 L N 1.111 121.834 121.223 -0.832 0.000 2.322 116 L HA 0.527 4.884 4.340 0.029 0.000 0.279 116 L C -1.025 175.314 176.870 -0.884 0.000 1.036 116 L CA -0.715 53.608 54.840 -0.861 0.000 0.807 116 L CB 0.512 41.894 42.059 -1.128 0.000 1.226 116 L HN 0.418 nan 8.230 nan 0.000 0.433 117 Y N 2.105 122.109 120.300 -0.494 0.000 2.406 117 Y HA 0.589 5.158 4.550 0.032 0.000 0.340 117 Y C -0.205 175.459 175.900 -0.393 0.000 0.975 117 Y CA -0.658 57.081 58.100 -0.601 0.000 1.056 117 Y CB 2.094 39.779 38.460 -1.291 0.000 1.210 117 Y HN 0.417 nan 8.280 nan 0.000 0.448 118 M N 4.015 123.565 119.600 -0.084 0.000 2.142 118 M HA 0.505 5.002 4.480 0.029 0.000 0.299 118 M C -1.501 174.791 176.300 -0.015 0.000 0.960 118 M CA -0.782 54.522 55.300 0.008 0.000 0.920 118 M CB 1.793 34.442 32.600 0.082 0.000 1.541 118 M HN 0.341 nan 8.290 nan 0.000 0.429 119 V N 5.555 125.479 119.914 0.017 0.000 2.394 119 V HA 0.616 4.754 4.120 0.029 0.000 0.282 119 V C 0.047 176.155 176.094 0.024 0.000 1.031 119 V CA -0.466 61.834 62.300 0.001 0.000 0.881 119 V CB 1.419 33.234 31.823 -0.012 0.000 0.982 119 V HN 0.949 nan 8.190 nan 0.000 0.451 120 M N 2.041 121.696 119.600 0.092 0.000 2.716 120 M HA 0.695 5.192 4.480 0.029 0.000 0.278 120 M C -0.665 175.821 176.300 0.310 0.000 1.281 120 M CA -0.900 54.480 55.300 0.134 0.000 0.814 120 M CB 2.095 34.761 32.600 0.110 0.000 1.719 120 M HN 0.426 nan 8.290 nan 0.000 0.457 121 E N 1.469 121.834 120.200 0.274 0.000 2.529 121 E HA -0.042 4.326 4.350 0.029 0.000 0.259 121 E C -1.580 175.222 176.600 0.335 0.000 0.966 121 E CA 0.412 56.998 56.400 0.310 0.000 0.937 121 E CB 0.329 30.142 29.700 0.189 0.000 0.923 121 E HN 0.445 nan 8.360 nan 0.000 0.468 122 Y N 3.382 123.806 120.300 0.207 0.000 2.336 122 Y HA 0.217 4.784 4.550 0.028 0.000 0.335 122 Y C -0.643 175.370 175.900 0.188 0.000 1.046 122 Y CA -0.823 57.381 58.100 0.172 0.000 1.198 122 Y CB 0.702 39.247 38.460 0.142 0.000 1.182 122 Y HN 0.158 nan 8.280 nan 0.000 0.502 123 V N 10.063 129.839 119.914 -0.229 0.000 2.275 123 V HA 0.231 4.368 4.120 0.029 0.000 0.272 123 V C -1.724 174.147 176.094 -0.371 0.000 1.028 123 V CA -1.330 60.855 62.300 -0.192 0.000 0.810 123 V CB 1.053 32.914 31.823 0.065 0.000 1.043 123 V HN 0.750 nan 8.190 nan 0.000 0.453 124 P HA -0.032 nan 4.420 nan 0.000 0.226 124 P C 1.492 178.853 177.300 0.103 0.000 1.153 124 P CA 0.935 63.871 63.100 -0.273 0.000 0.777 124 P CB 0.397 32.089 31.700 -0.014 0.000 0.794 125 G N -0.445 108.400 108.800 0.075 0.000 2.679 125 G HA2 0.245 4.222 3.960 0.029 0.000 0.212 125 G HA3 0.245 4.222 3.960 0.029 0.000 0.212 125 G C 0.875 175.841 174.900 0.110 0.000 1.137 125 G CA 0.496 45.670 45.100 0.124 0.000 0.787 125 G HN 0.629 nan 8.290 nan 0.000 0.534 126 G N -0.343 108.349 108.800 -0.181 0.000 2.725 126 G HA2 -0.177 3.800 3.960 0.029 0.000 0.220 126 G HA3 -0.177 3.800 3.960 0.029 0.000 0.220 126 G C -0.421 174.353 174.900 -0.210 0.000 1.357 126 G CA -0.370 44.289 45.100 -0.736 0.000 0.866 126 G HN 0.473 nan 8.290 nan 0.000 0.548 127 E N -0.222 119.846 120.200 -0.219 0.000 2.331 127 E HA 0.358 4.725 4.350 0.029 0.000 0.272 127 E C 1.665 178.371 176.600 0.176 0.000 1.036 127 E CA -0.214 56.218 56.400 0.053 0.000 0.864 127 E CB 1.190 30.959 29.700 0.115 0.000 1.035 127 E HN 0.549 nan 8.360 nan 0.000 0.408 128 M N 3.307 123.035 119.600 0.212 0.000 2.144 128 M HA -0.218 4.280 4.480 0.029 0.000 0.260 128 M C 1.767 178.208 176.300 0.235 0.000 1.067 128 M CA 1.652 57.101 55.300 0.249 0.000 1.095 128 M CB -0.137 32.518 32.600 0.091 0.000 1.365 128 M HN 0.731 nan 8.290 nan 0.000 0.406 129 F N 0.758 120.742 119.950 0.055 0.000 2.063 129 F HA -0.324 4.221 4.527 0.029 0.000 0.298 129 F C 2.194 177.981 175.800 -0.022 0.000 1.105 129 F CA 2.491 60.500 58.000 0.014 0.000 1.215 129 F CB -0.670 38.343 39.000 0.021 0.000 0.972 129 F HN 0.184 nan 8.300 nan 0.000 0.483 130 S N -0.551 115.156 115.700 0.011 0.000 2.368 130 S HA -0.207 4.280 4.470 0.029 0.000 0.224 130 S C 1.831 176.284 174.600 -0.245 0.000 1.029 130 S CA 1.227 59.321 58.200 -0.177 0.000 0.988 130 S CB -0.722 62.380 63.200 -0.162 0.000 0.838 130 S HN 0.542 nan 8.310 nan 0.000 0.462 131 H N 0.628 119.691 119.070 -0.012 0.000 2.387 131 H HA 0.002 4.575 4.556 0.028 0.000 0.299 131 H C 2.234 177.518 175.328 -0.072 0.000 1.090 131 H CA 1.321 57.374 56.048 0.007 0.000 1.332 131 H CB -0.571 29.252 29.762 0.102 0.000 1.386 131 H HN 0.255 nan 8.280 nan 0.000 0.516 132 L N 1.166 122.340 121.223 -0.082 0.000 2.072 132 L HA -0.069 4.288 4.340 0.029 0.000 0.205 132 L C 2.384 179.023 176.870 -0.385 0.000 1.079 132 L CA 1.315 55.878 54.840 -0.462 0.000 0.752 132 L CB -0.216 41.465 42.059 -0.630 0.000 0.906 132 L HN -0.062 nan 8.230 nan 0.000 0.436 133 R N -0.330 119.917 120.500 -0.421 0.000 2.115 133 R HA -0.126 4.232 4.340 0.029 0.000 0.230 133 R C 2.368 178.532 176.300 -0.227 0.000 1.111 133 R CA 1.360 57.230 56.100 -0.384 0.000 0.976 133 R CB -0.614 29.343 30.300 -0.571 0.000 0.870 133 R HN 0.451 nan 8.270 nan 0.000 0.445 134 R N 1.429 121.822 120.500 -0.177 0.000 2.062 134 R HA -0.027 4.331 4.340 0.029 0.000 0.229 134 R C 2.394 178.654 176.300 -0.066 0.000 1.128 134 R CA 1.323 57.368 56.100 -0.093 0.000 0.960 134 R CB -0.179 30.092 30.300 -0.047 0.000 0.855 134 R HN 0.301 nan 8.270 nan 0.000 0.432 135 I N -2.832 117.699 120.570 -0.064 0.000 3.059 135 I HA 0.231 4.418 4.170 0.029 0.000 0.270 135 I C 1.181 177.255 176.117 -0.072 0.000 1.238 135 I CA 1.086 62.362 61.300 -0.040 0.000 1.478 135 I CB 0.277 38.282 38.000 0.007 0.000 1.097 135 I HN 0.424 nan 8.210 nan 0.000 0.455 136 G N 2.721 111.444 108.800 -0.128 0.000 5.005 136 G HA2 -0.277 3.700 3.960 0.029 0.000 0.251 136 G HA3 -0.277 3.700 3.960 0.029 0.000 0.251 136 G C 0.396 175.185 174.900 -0.184 0.000 1.536 136 G CA 0.172 45.198 45.100 -0.124 0.000 1.060 136 G HN 0.794 nan 8.290 nan 0.000 0.683 137 R N -0.526 119.875 120.500 -0.166 0.000 2.808 137 R HA 0.749 5.107 4.340 0.029 0.000 0.272 137 R C -1.025 175.207 176.300 -0.114 0.000 0.995 137 R CA -0.988 54.982 56.100 -0.216 0.000 0.917 137 R CB 1.115 31.346 30.300 -0.114 0.000 1.217 137 R HN 0.241 nan 8.270 nan 0.000 0.471 138 F N 0.974 120.856 119.950 -0.114 0.000 2.371 138 F HA 0.317 4.861 4.527 0.028 0.000 0.329 138 F C 1.198 176.961 175.800 -0.061 0.000 1.107 138 F CA -0.974 56.936 58.000 -0.150 0.000 1.137 138 F CB 1.415 40.201 39.000 -0.357 0.000 1.214 138 F HN 0.736 nan 8.300 nan 0.000 0.536 139 S N 0.623 116.440 115.700 0.195 0.000 2.589 139 S HA 0.113 4.600 4.470 0.029 0.000 0.265 139 S C 0.899 175.561 174.600 0.103 0.000 1.342 139 S CA -0.505 57.754 58.200 0.098 0.000 1.005 139 S CB 0.662 63.892 63.200 0.050 0.000 0.909 139 S HN 0.685 nan 8.310 nan 0.000 0.555 140 E N 1.162 121.400 120.200 0.065 0.000 2.072 140 E HA -0.069 4.298 4.350 0.029 0.000 0.191 140 E C -0.787 175.791 176.600 -0.037 0.000 0.985 140 E CA 1.173 57.637 56.400 0.107 0.000 0.801 140 E CB -1.261 28.528 29.700 0.148 0.000 0.750 140 E HN 0.595 nan 8.360 nan 0.000 0.452 141 P HA -0.188 nan 4.420 nan 0.000 0.215 141 P C 1.105 178.321 177.300 -0.140 0.000 1.153 141 P CA 1.339 64.319 63.100 -0.199 0.000 0.853 141 P CB -0.080 31.511 31.700 -0.183 0.000 0.788 142 H N -0.613 118.327 119.070 -0.216 0.000 2.326 142 H HA -0.062 4.511 4.556 0.028 0.000 0.301 142 H C 1.901 177.042 175.328 -0.312 0.000 1.081 142 H CA 1.156 56.997 56.048 -0.344 0.000 1.334 142 H CB -0.165 29.397 29.762 -0.333 0.000 1.385 142 H HN -0.021 nan 8.280 nan 0.000 0.504 143 A N 1.381 124.244 122.820 0.072 0.000 1.883 143 A HA -0.226 4.111 4.320 0.029 0.000 0.217 143 A C 2.400 180.126 177.584 0.237 0.000 1.186 143 A CA 1.689 53.866 52.037 0.233 0.000 0.624 143 A CB -0.764 18.427 19.000 0.318 0.000 0.822 143 A HN 0.513 nan 8.150 nan 0.000 0.444 144 R N -1.686 118.855 120.500 0.069 0.000 2.105 144 R HA -0.191 4.166 4.340 0.029 0.000 0.239 144 R C 1.954 178.234 176.300 -0.034 0.000 1.135 144 R CA 1.891 57.872 56.100 -0.198 0.000 0.967 144 R CB -0.499 29.265 30.300 -0.894 0.000 0.861 144 R HN 0.487 nan 8.270 nan 0.000 0.442 145 F N 0.646 120.436 119.950 -0.267 0.000 2.091 145 F HA -0.280 4.264 4.527 0.029 0.000 0.299 145 F C 1.512 177.180 175.800 -0.220 0.000 1.103 145 F CA 1.676 59.473 58.000 -0.339 0.000 1.228 145 F CB -0.501 38.177 39.000 -0.535 0.000 0.984 145 F HN 0.029 nan 8.300 nan 0.000 0.477 146 Y N 0.139 120.387 120.300 -0.085 0.000 2.263 146 Y HA 0.045 4.613 4.550 0.029 0.000 0.292 146 Y C 2.613 178.463 175.900 -0.083 0.000 1.130 146 Y CA 0.625 58.626 58.100 -0.165 0.000 1.179 146 Y CB -1.643 36.832 38.460 0.026 0.000 0.998 146 Y HN 0.146 nan 8.280 nan 0.000 0.532 147 A N 0.193 123.176 122.820 0.271 0.000 1.933 147 A HA -0.101 4.236 4.320 0.029 0.000 0.218 147 A C 2.491 180.266 177.584 0.317 0.000 1.175 147 A CA 1.774 54.036 52.037 0.376 0.000 0.628 147 A CB -1.129 18.266 19.000 0.658 0.000 0.814 147 A HN 0.380 nan 8.150 nan 0.000 0.444 148 A N -0.579 122.365 122.820 0.206 0.000 1.902 148 A HA -0.220 4.117 4.320 0.029 0.000 0.217 148 A C 2.109 179.722 177.584 0.049 0.000 1.181 148 A CA 1.701 53.760 52.037 0.037 0.000 0.623 148 A CB -0.557 18.244 19.000 -0.331 0.000 0.818 148 A HN 0.654 nan 8.150 nan 0.000 0.443 149 Q N -0.671 118.994 119.800 -0.227 0.000 2.124 149 Q HA -0.099 4.258 4.340 0.029 0.000 0.202 149 Q C 1.925 177.820 176.000 -0.174 0.000 0.977 149 Q CA 1.247 56.772 55.803 -0.463 0.000 0.850 149 Q CB -0.229 27.962 28.738 -0.912 0.000 0.901 149 Q HN 0.589 nan 8.270 nan 0.000 0.429 150 I N 0.040 120.529 120.570 -0.136 0.000 2.315 150 I HA -0.180 4.008 4.170 0.029 0.000 0.248 150 I C 2.225 178.179 176.117 -0.272 0.000 1.117 150 I CA 0.969 62.098 61.300 -0.285 0.000 1.404 150 I CB -0.967 36.851 38.000 -0.302 0.000 1.071 150 I HN 0.064 nan 8.210 nan 0.000 0.419 151 V N 1.054 121.003 119.914 0.058 0.000 2.295 151 V HA -0.248 3.889 4.120 0.029 0.000 0.246 151 V C 2.612 178.844 176.094 0.229 0.000 1.049 151 V CA 1.476 63.926 62.300 0.250 0.000 1.024 151 V CB -0.538 31.414 31.823 0.216 0.000 0.648 151 V HN 0.304 nan 8.190 nan 0.000 0.447 152 L N -0.329 121.059 121.223 0.274 0.000 2.083 152 L HA -0.178 4.179 4.340 0.029 0.000 0.209 152 L C 2.621 179.686 176.870 0.325 0.000 1.083 152 L CA 1.933 57.006 54.840 0.388 0.000 0.752 152 L CB -0.927 41.523 42.059 0.652 0.000 0.899 152 L HN 0.369 nan 8.230 nan 0.000 0.433 153 T N -0.472 114.253 114.554 0.285 0.000 2.777 153 T HA -0.129 4.238 4.350 0.029 0.000 0.266 153 T C 1.646 176.358 174.700 0.019 0.000 1.040 153 T CA 1.174 63.331 62.100 0.093 0.000 1.141 153 T CB -0.226 68.726 68.868 0.140 0.000 0.868 153 T HN 0.067 nan 8.240 nan 0.000 0.444 154 F N 1.550 121.371 119.950 -0.216 0.000 2.186 154 F HA 0.088 4.632 4.527 0.028 0.000 0.299 154 F C 2.453 177.944 175.800 -0.515 0.000 1.090 154 F CA 0.088 57.716 58.000 -0.620 0.000 1.307 154 F CB -0.974 37.340 39.000 -1.145 0.000 1.019 154 F HN 0.273 nan 8.300 nan 0.000 0.489 155 E N -0.624 119.623 120.200 0.079 0.000 2.085 155 E HA -0.297 4.070 4.350 0.029 0.000 0.194 155 E C 2.259 178.878 176.600 0.030 0.000 0.994 155 E CA 1.386 57.859 56.400 0.123 0.000 0.801 155 E CB -0.418 29.372 29.700 0.151 0.000 0.743 155 E HN 0.446 nan 8.360 nan 0.000 0.453 156 Y N 1.081 121.266 120.300 -0.191 0.000 2.089 156 Y HA -0.203 4.363 4.550 0.027 0.000 0.282 156 Y C 2.004 177.774 175.900 -0.218 0.000 1.139 156 Y CA 1.786 59.705 58.100 -0.301 0.000 1.123 156 Y CB -0.404 37.495 38.460 -0.935 0.000 0.980 156 Y HN -0.001 nan 8.280 nan 0.000 0.493 157 L N -0.575 120.512 121.223 -0.228 0.000 2.017 157 L HA -0.285 4.072 4.340 0.029 0.000 0.208 157 L C 2.506 179.269 176.870 -0.177 0.000 1.073 157 L CA 1.920 56.627 54.840 -0.221 0.000 0.745 157 L CB -0.891 41.184 42.059 0.027 0.000 0.894 157 L HN 0.400 nan 8.230 nan 0.000 0.432 158 H N -0.861 118.079 119.070 -0.217 0.000 2.421 158 H HA -0.128 4.445 4.556 0.028 0.000 0.298 158 H C 2.542 177.751 175.328 -0.199 0.000 1.087 158 H CA 1.059 56.996 56.048 -0.184 0.000 1.330 158 H CB 0.120 29.838 29.762 -0.073 0.000 1.388 158 H HN 0.444 nan 8.280 nan 0.000 0.526 159 S N 1.089 116.728 115.700 -0.102 0.000 2.419 159 S HA -0.097 4.390 4.470 0.029 0.000 0.233 159 S C 1.724 176.148 174.600 -0.293 0.000 1.016 159 S CA 0.796 58.896 58.200 -0.168 0.000 0.974 159 S CB -0.395 62.706 63.200 -0.164 0.000 0.786 159 S HN 0.335 nan 8.310 nan 0.000 0.492 160 L N 1.274 122.217 121.223 -0.467 0.000 2.653 160 L HA 0.250 4.608 4.340 0.029 0.000 0.231 160 L C -0.203 176.330 176.870 -0.561 0.000 1.153 160 L CA -0.030 54.404 54.840 -0.677 0.000 0.933 160 L CB -0.564 40.788 42.059 -1.179 0.000 1.175 160 L HN 0.128 nan 8.230 nan 0.000 0.473 161 D N 0.444 120.637 120.400 -0.344 0.000 2.945 161 D HA -0.171 4.486 4.640 0.029 0.000 0.225 161 D C -0.087 176.063 176.300 -0.251 0.000 1.158 161 D CA 0.830 54.674 54.000 -0.260 0.000 0.805 161 D CB -1.290 39.378 40.800 -0.219 0.000 1.098 161 D HN 0.308 nan 8.370 nan 0.000 0.426 162 L N 0.818 121.892 121.223 -0.249 0.000 2.295 162 L HA 0.495 4.852 4.340 0.029 0.000 0.285 162 L C 0.897 177.715 176.870 -0.088 0.000 1.035 162 L CA -0.677 54.075 54.840 -0.147 0.000 0.806 162 L CB 1.312 43.296 42.059 -0.124 0.000 1.214 162 L HN -0.113 nan 8.230 nan 0.000 0.426 163 I N 1.919 122.434 120.570 -0.090 0.000 2.392 163 I HA 0.122 4.310 4.170 0.029 0.000 0.295 163 I C 0.182 176.273 176.117 -0.043 0.000 0.985 163 I CA -0.547 60.687 61.300 -0.110 0.000 1.221 163 I CB 1.548 39.474 38.000 -0.123 0.000 1.366 163 I HN 0.591 nan 8.210 nan 0.000 0.467 164 Y N 5.809 125.971 120.300 -0.229 0.000 2.262 164 Y HA 0.065 4.632 4.550 0.028 0.000 0.295 164 Y C 1.527 177.358 175.900 -0.114 0.000 1.121 164 Y CA 0.884 58.840 58.100 -0.240 0.000 1.144 164 Y CB 0.219 38.548 38.460 -0.218 0.000 1.043 164 Y HN 0.566 nan 8.280 nan 0.000 0.528 165 R N -0.366 120.012 120.500 -0.205 0.000 3.994 165 R HA -0.233 4.124 4.340 0.029 0.000 0.403 165 R C -0.634 175.560 176.300 -0.177 0.000 1.126 165 R CA 1.169 57.171 56.100 -0.164 0.000 1.143 165 R CB -2.097 28.143 30.300 -0.101 0.000 1.695 165 R HN 0.374 nan 8.270 nan 0.000 0.555 166 D N 0.232 120.366 120.400 -0.444 0.000 2.940 166 D HA 0.167 4.824 4.640 0.029 0.000 0.366 166 D C -0.935 175.363 176.300 -0.002 0.000 1.446 166 D CA -0.446 53.439 54.000 -0.193 0.000 0.780 166 D CB 0.400 41.121 40.800 -0.132 0.000 1.206 166 D HN 0.021 nan 8.370 nan 0.000 0.454 167 L N 2.237 123.613 121.223 0.255 0.000 2.462 167 L HA 0.291 4.649 4.340 0.029 0.000 0.272 167 L C -0.079 176.700 176.870 -0.151 0.000 1.166 167 L CA 0.908 55.957 54.840 0.348 0.000 0.880 167 L CB -0.179 42.188 42.059 0.514 0.000 1.142 167 L HN 0.230 nan 8.230 nan 0.000 0.473 168 K N 2.697 122.980 120.400 -0.195 0.000 2.703 168 K HA 0.352 4.689 4.320 0.029 0.000 0.285 168 K C -2.827 173.728 176.600 -0.076 0.000 1.014 168 K CA -1.321 54.660 56.287 -0.509 0.000 0.858 168 K CB 0.414 32.544 32.500 -0.617 0.000 1.467 168 K HN 0.038 nan 8.250 nan 0.000 0.383 169 P HA -0.197 nan 4.420 nan 0.000 0.217 169 P C 0.400 177.806 177.300 0.177 0.000 1.148 169 P CA 1.490 64.685 63.100 0.158 0.000 0.828 169 P CB 0.147 32.001 31.700 0.257 0.000 0.783 170 E N -1.017 119.253 120.200 0.117 0.000 2.209 170 E HA -0.144 4.224 4.350 0.029 0.000 0.196 170 E C 1.162 177.812 176.600 0.082 0.000 0.993 170 E CA 0.989 57.409 56.400 0.034 0.000 0.819 170 E CB -0.603 29.019 29.700 -0.130 0.000 0.745 170 E HN 0.268 nan 8.360 nan 0.000 0.477 171 N N -0.338 118.422 118.700 0.100 0.000 2.230 171 N HA 0.120 4.877 4.740 0.029 0.000 0.202 171 N C -0.703 174.913 175.510 0.176 0.000 1.119 171 N CA 0.162 53.309 53.050 0.162 0.000 0.851 171 N CB 0.596 39.214 38.487 0.219 0.000 0.990 171 N HN 0.098 nan 8.380 nan 0.000 0.497 172 L N 1.595 122.896 121.223 0.131 0.000 2.294 172 L HA 0.460 4.818 4.340 0.029 0.000 0.283 172 L C -0.314 176.614 176.870 0.096 0.000 1.015 172 L CA -0.479 54.417 54.840 0.094 0.000 0.831 172 L CB 1.222 43.298 42.059 0.028 0.000 1.217 172 L HN -0.228 nan 8.230 nan 0.000 0.420 173 L N 3.835 125.131 121.223 0.122 0.000 2.360 173 L HA 0.545 4.903 4.340 0.029 0.000 0.271 173 L C -0.277 176.657 176.870 0.105 0.000 1.057 173 L CA -0.849 54.069 54.840 0.130 0.000 0.803 173 L CB 1.693 43.858 42.059 0.177 0.000 1.207 173 L HN 0.372 nan 8.230 nan 0.000 0.445 174 I N 1.410 122.047 120.570 0.113 0.000 2.378 174 I HA 0.222 4.409 4.170 0.029 0.000 0.291 174 I C -0.219 175.960 176.117 0.103 0.000 0.992 174 I CA -0.617 60.750 61.300 0.111 0.000 1.154 174 I CB 1.214 39.280 38.000 0.110 0.000 1.315 174 I HN 0.610 nan 8.210 nan 0.000 0.448 175 D N 4.816 125.287 120.400 0.119 0.000 2.478 175 D HA 0.118 4.776 4.640 0.029 0.000 0.269 175 D C 0.607 176.933 176.300 0.043 0.000 1.232 175 D CA -0.331 53.718 54.000 0.081 0.000 1.059 175 D CB 0.627 41.484 40.800 0.095 0.000 1.104 175 D HN 0.452 nan 8.370 nan 0.000 0.566 176 Q N -1.531 118.264 119.800 -0.008 0.000 2.364 176 Q HA -0.130 4.227 4.340 0.029 0.000 0.209 176 Q C 0.976 176.936 176.000 -0.066 0.000 0.977 176 Q CA 1.133 56.887 55.803 -0.082 0.000 0.885 176 Q CB -0.020 28.587 28.738 -0.218 0.000 0.941 176 Q HN 0.422 nan 8.270 nan 0.000 0.464 177 Q N -1.428 118.386 119.800 0.023 0.000 2.247 177 Q HA 0.194 4.551 4.340 0.029 0.000 0.204 177 Q C 0.703 176.808 176.000 0.174 0.000 0.872 177 Q CA 0.546 56.403 55.803 0.090 0.000 0.951 177 Q CB 1.084 29.904 28.738 0.137 0.000 1.099 177 Q HN 0.410 nan 8.270 nan 0.000 0.501 178 G N -0.749 108.116 108.800 0.109 0.000 2.159 178 G HA2 -0.325 3.652 3.960 0.029 0.000 0.256 178 G HA3 -0.325 3.652 3.960 0.029 0.000 0.256 178 G C -0.309 174.762 174.900 0.285 0.000 0.977 178 G CA -0.120 45.040 45.100 0.100 0.000 0.652 178 G HN 0.315 nan 8.290 nan 0.000 0.531 179 Y N -0.006 120.446 120.300 0.252 0.000 2.354 179 Y HA 0.633 5.200 4.550 0.029 0.000 0.322 179 Y C 1.214 177.219 175.900 0.176 0.000 1.253 179 Y CA -1.187 57.063 58.100 0.250 0.000 1.272 179 Y CB 0.661 39.257 38.460 0.227 0.000 1.255 179 Y HN 0.021 nan 8.280 nan 0.000 0.500 180 I N 2.589 123.303 120.570 0.240 0.000 2.575 180 I HA 0.079 4.266 4.170 0.029 0.000 0.285 180 I C -0.324 175.936 176.117 0.239 0.000 1.085 180 I CA -0.447 60.931 61.300 0.130 0.000 1.403 180 I CB 0.806 38.795 38.000 -0.017 0.000 1.409 180 I HN 0.475 nan 8.210 nan 0.000 0.557 181 Q N 5.430 125.340 119.800 0.184 0.000 2.363 181 Q HA 0.347 4.705 4.340 0.029 0.000 0.265 181 Q C -0.815 175.298 176.000 0.188 0.000 1.032 181 Q CA -0.666 55.257 55.803 0.199 0.000 0.746 181 Q CB 2.358 31.196 28.738 0.167 0.000 1.237 181 Q HN 0.322 nan 8.270 nan 0.000 0.475 182 V N 2.440 122.480 119.914 0.210 0.000 2.555 182 V HA 0.307 4.444 4.120 0.029 0.000 0.286 182 V C 0.695 176.981 176.094 0.319 0.000 1.044 182 V CA 0.316 62.740 62.300 0.207 0.000 1.026 182 V CB 1.271 33.163 31.823 0.116 0.000 0.981 182 V HN 0.679 nan 8.190 nan 0.000 0.480 183 T N 2.302 117.063 114.554 0.345 0.000 2.858 183 T HA 0.448 4.815 4.350 0.029 0.000 0.285 183 T C -0.664 174.328 174.700 0.488 0.000 1.052 183 T CA -0.203 62.126 62.100 0.382 0.000 1.009 183 T CB 1.200 70.227 68.868 0.265 0.000 1.241 183 T HN 0.910 nan 8.240 nan 0.000 0.542 184 D N 0.588 121.229 120.400 0.403 0.000 3.620 184 D HA -0.153 4.504 4.640 0.029 0.000 0.237 184 D C -0.501 176.047 176.300 0.414 0.000 1.111 184 D CA 0.365 54.547 54.000 0.304 0.000 1.070 184 D CB -1.156 39.728 40.800 0.139 0.000 0.891 184 D HN 0.380 nan 8.370 nan 0.000 0.412 185 F N 0.812 120.870 119.950 0.180 0.000 2.676 185 F HA 0.344 4.890 4.527 0.031 0.000 0.300 185 F C 2.232 178.056 175.800 0.040 0.000 1.160 185 F CA 0.343 58.458 58.000 0.191 0.000 1.401 185 F CB 0.098 39.249 39.000 0.253 0.000 1.037 185 F HN 0.379 nan 8.300 nan 0.000 0.522 186 G N -0.195 108.605 108.800 0.001 0.000 2.469 186 G HA2 -0.285 3.692 3.960 0.029 0.000 0.220 186 G HA3 -0.285 3.692 3.960 0.029 0.000 0.220 186 G C 1.206 175.947 174.900 -0.264 0.000 1.136 186 G CA 0.809 45.803 45.100 -0.176 0.000 0.759 186 G HN 0.294 nan 8.290 nan 0.000 0.562 187 F N 1.251 121.108 119.950 -0.156 0.000 2.664 187 F HA 0.601 5.146 4.527 0.030 0.000 0.303 187 F C 1.425 177.082 175.800 -0.238 0.000 1.092 187 F CA -1.206 56.596 58.000 -0.330 0.000 1.305 187 F CB -0.205 38.593 39.000 -0.337 0.000 1.054 187 F HN 0.158 nan 8.300 nan 0.000 0.565 188 A N 1.360 124.180 122.820 -0.000 0.000 2.440 188 A HA 0.443 4.780 4.320 0.029 0.000 0.251 188 A C 0.289 177.959 177.584 0.144 0.000 1.089 188 A CA -0.064 51.993 52.037 0.033 0.000 0.779 188 A CB 0.259 19.296 19.000 0.062 0.000 1.022 188 A HN 0.286 nan 8.150 nan 0.000 0.492 189 K N 1.503 121.969 120.400 0.111 0.000 2.498 189 K HA 0.408 4.746 4.320 0.029 0.000 0.254 189 K C -0.673 175.977 176.600 0.083 0.000 0.933 189 K CA -0.708 55.664 56.287 0.143 0.000 0.806 189 K CB 1.667 34.239 32.500 0.120 0.000 1.301 189 K HN 0.769 nan 8.250 nan 0.000 0.432 190 R N 2.944 123.515 120.500 0.118 0.000 2.248 190 R HA 0.324 4.681 4.340 0.029 0.000 0.328 190 R C -1.379 174.926 176.300 0.008 0.000 1.067 190 R CA -0.261 55.839 56.100 0.001 0.000 0.924 190 R CB 0.670 30.932 30.300 -0.064 0.000 1.013 190 R HN 0.265 nan 8.270 nan 0.000 0.454 191 V N 5.648 125.525 119.914 -0.062 0.000 2.488 191 V HA 0.247 4.385 4.120 0.029 0.000 0.293 191 V C -0.740 175.297 176.094 -0.094 0.000 1.027 191 V CA -0.887 61.373 62.300 -0.066 0.000 0.862 191 V CB 1.814 33.572 31.823 -0.107 0.000 1.008 191 V HN 0.742 nan 8.190 nan 0.000 0.428 192 K N 3.615 123.978 120.400 -0.061 0.000 2.253 192 K HA 0.697 5.034 4.320 0.029 0.000 0.277 192 K C 0.812 177.378 176.600 -0.056 0.000 1.053 192 K CA 0.508 56.757 56.287 -0.063 0.000 0.892 192 K CB 1.546 34.023 32.500 -0.038 0.000 1.102 192 K HN 1.050 nan 8.250 nan 0.000 0.469 193 G N 2.949 111.702 108.800 -0.078 0.000 2.496 193 G HA2 -0.281 3.696 3.960 0.029 0.000 0.243 193 G HA3 -0.281 3.696 3.960 0.029 0.000 0.243 193 G C -0.686 174.124 174.900 -0.149 0.000 1.176 193 G CA -0.656 44.395 45.100 -0.083 0.000 0.940 193 G HN 0.576 nan 8.290 nan 0.000 0.573 194 R N -0.158 120.236 120.500 -0.176 0.000 2.536 194 R HA 0.724 5.081 4.340 0.029 0.000 0.279 194 R C -0.086 175.970 176.300 -0.407 0.000 1.001 194 R CA 0.128 55.979 56.100 -0.415 0.000 1.027 194 R CB 1.721 31.628 30.300 -0.657 0.000 1.096 194 R HN 0.653 nan 8.270 nan 0.000 0.502 195 T N 0.007 114.128 114.554 -0.723 0.000 2.865 195 T HA 0.517 4.884 4.350 0.029 0.000 0.294 195 T C -1.394 172.785 174.700 -0.868 0.000 1.119 195 T CA -0.581 61.214 62.100 -0.508 0.000 1.007 195 T CB 0.952 69.581 68.868 -0.400 0.000 1.225 195 T HN 0.410 nan 8.240 nan 0.000 0.515 199 C N 1.413 120.578 119.300 -0.225 0.000 3.170 199 C HA 1.092 5.569 4.460 0.029 0.000 0.319 199 C C 0.386 175.046 174.990 -0.551 0.000 1.260 199 C CA -0.039 58.670 59.018 -0.515 0.000 1.374 199 C CB 1.086 28.315 27.740 -0.852 0.000 1.739 199 C HN 2.171 nan 8.230 nan 0.000 0.479 200 G N 1.002 109.436 108.800 -0.611 0.000 2.334 200 G HA2 0.443 4.420 3.960 0.029 0.000 0.315 200 G HA3 0.443 4.420 3.960 0.029 0.000 0.315 200 G C -1.017 173.895 174.900 0.019 0.000 1.284 200 G CA -0.148 44.824 45.100 -0.214 0.000 0.985 200 G HN 1.202 nan 8.290 nan 0.000 0.504 201 T N 2.648 117.284 114.554 0.136 0.000 2.771 201 T HA 0.563 4.931 4.350 0.029 0.000 0.281 201 T C -1.363 173.501 174.700 0.273 0.000 0.982 201 T CA -0.778 61.445 62.100 0.205 0.000 0.978 201 T CB 2.112 71.104 68.868 0.207 0.000 0.930 201 T HN 0.266 nan 8.240 nan 0.000 0.447 202 P HA -0.174 nan 4.420 nan 0.000 0.217 202 P C 1.296 178.809 177.300 0.354 0.000 1.162 202 P CA 1.203 64.528 63.100 0.375 0.000 0.901 202 P CB 0.257 32.082 31.700 0.210 0.000 0.793 203 E N -2.205 118.188 120.200 0.321 0.000 2.171 203 E HA -0.194 4.173 4.350 0.029 0.000 0.197 203 E C 1.400 178.143 176.600 0.238 0.000 0.997 203 E CA 1.256 57.833 56.400 0.294 0.000 0.810 203 E CB -0.713 29.174 29.700 0.313 0.000 0.738 203 E HN 0.455 nan 8.360 nan 0.000 0.467 204 Y N -0.521 119.953 120.300 0.290 0.000 2.458 204 Y HA 0.237 4.805 4.550 0.030 0.000 0.256 204 Y C 0.173 176.260 175.900 0.313 0.000 1.159 204 Y CA -0.281 58.016 58.100 0.327 0.000 1.261 204 Y CB 0.343 38.957 38.460 0.256 0.000 1.119 204 Y HN -0.105 nan 8.280 nan 0.000 0.524 205 L N 1.108 122.500 121.223 0.282 0.000 2.410 205 L HA 0.253 4.610 4.340 0.029 0.000 0.273 205 L C 0.740 177.476 176.870 -0.223 0.000 1.144 205 L CA -0.567 54.279 54.840 0.009 0.000 0.863 205 L CB 0.386 42.392 42.059 -0.088 0.000 1.140 205 L HN 0.110 nan 8.230 nan 0.000 0.463 206 A N 6.021 128.522 122.820 -0.532 0.000 2.386 206 A HA 0.331 4.668 4.320 0.029 0.000 0.248 206 A C -1.548 175.493 177.584 -0.905 0.000 1.082 206 A CA -1.165 50.150 52.037 -1.204 0.000 0.789 206 A CB 0.096 18.577 19.000 -0.866 0.000 1.025 206 A HN 0.597 nan 8.150 nan 0.000 0.490 207 P HA -0.184 nan 4.420 nan 0.000 0.216 207 P C 0.812 177.849 177.300 -0.439 0.000 1.153 207 P CA 1.762 64.488 63.100 -0.624 0.000 0.858 207 P CB 0.120 31.477 31.700 -0.573 0.000 0.789 208 E N -0.580 119.369 120.200 -0.417 0.000 2.085 208 E HA -0.162 4.205 4.350 0.029 0.000 0.194 208 E C 2.020 178.436 176.600 -0.307 0.000 0.994 208 E CA 1.054 57.281 56.400 -0.288 0.000 0.801 208 E CB -1.041 28.525 29.700 -0.223 0.000 0.743 208 E HN 0.285 nan 8.360 nan 0.000 0.453 209 I N 0.538 120.805 120.570 -0.505 0.000 2.142 209 I HA -0.257 3.931 4.170 0.029 0.000 0.240 209 I C 2.285 178.189 176.117 -0.355 0.000 1.078 209 I CA 1.116 62.092 61.300 -0.539 0.000 1.343 209 I CB -0.366 37.196 38.000 -0.731 0.000 1.046 209 I HN 0.073 nan 8.210 nan 0.000 0.405 210 I N 0.698 121.021 120.570 -0.413 0.000 2.208 210 I HA -0.292 3.895 4.170 0.029 0.000 0.245 210 I C 2.056 178.013 176.117 -0.266 0.000 1.097 210 I CA 1.595 62.646 61.300 -0.416 0.000 1.363 210 I CB -0.226 37.505 38.000 -0.448 0.000 1.051 210 I HN 0.237 nan 8.210 nan 0.000 0.413 211 L N 0.012 121.107 121.223 -0.213 0.000 2.612 211 L HA 0.099 4.456 4.340 0.029 0.000 0.230 211 L C 0.821 177.650 176.870 -0.067 0.000 1.140 211 L CA -0.026 54.736 54.840 -0.130 0.000 0.896 211 L CB -0.191 41.794 42.059 -0.124 0.000 1.065 211 L HN 0.179 nan 8.230 nan 0.000 0.447 212 S N 0.167 115.835 115.700 -0.053 0.000 3.587 212 S HA -0.229 4.258 4.470 0.029 0.000 0.337 212 S C 1.302 175.970 174.600 0.115 0.000 1.119 212 S CA 1.401 59.630 58.200 0.048 0.000 0.976 212 S CB -1.212 62.017 63.200 0.050 0.000 0.922 212 S HN 0.766 nan 8.310 nan 0.000 0.503 213 K N 0.995 121.412 120.400 0.030 0.000 2.361 213 K HA 0.465 4.803 4.320 0.029 0.000 0.194 213 K C 0.862 177.413 176.600 -0.082 0.000 1.032 213 K CA 0.362 56.672 56.287 0.038 0.000 1.048 213 K CB 0.287 32.777 32.500 -0.018 0.000 0.842 213 K HN 0.969 nan 8.250 nan 0.000 0.526 214 G N 1.213 109.739 108.800 -0.457 0.000 2.911 214 G HA2 -0.088 3.889 3.960 0.029 0.000 0.686 214 G HA3 -0.088 3.889 3.960 0.029 0.000 0.686 214 G C -0.991 173.565 174.900 -0.572 0.000 1.136 214 G CA -0.447 43.923 45.100 -1.216 0.000 0.764 214 G HN 0.457 nan 8.290 nan 0.000 0.626 215 Y N 0.084 119.986 120.300 -0.663 0.000 2.705 215 Y HA 0.856 5.424 4.550 0.028 0.000 0.332 215 Y C -0.242 175.459 175.900 -0.332 0.000 1.221 215 Y CA -0.854 57.010 58.100 -0.395 0.000 1.059 215 Y CB 0.965 39.235 38.460 -0.317 0.000 1.298 215 Y HN 1.165 nan 8.280 nan 0.000 0.459 216 N N -0.901 117.782 118.700 -0.029 0.000 3.513 216 N HA 0.325 5.082 4.740 0.029 0.000 0.351 216 N C -0.353 175.111 175.510 -0.077 0.000 1.624 216 N CA -0.909 52.071 53.050 -0.116 0.000 0.712 216 N CB 0.642 39.051 38.487 -0.129 0.000 2.106 216 N HN 0.641 nan 8.380 nan 0.000 0.649 217 K N -0.617 119.658 120.400 -0.208 0.000 2.360 217 K HA 0.028 4.366 4.320 0.029 0.000 0.201 217 K C 1.520 177.985 176.600 -0.224 0.000 1.046 217 K CA 1.223 57.249 56.287 -0.434 0.000 0.945 217 K CB -0.409 31.598 32.500 -0.823 0.000 0.750 217 K HN 0.543 nan 8.250 nan 0.000 0.464 218 A N 1.632 124.461 122.820 0.016 0.000 2.070 218 A HA -0.121 4.217 4.320 0.029 0.000 0.220 218 A C 2.382 180.090 177.584 0.205 0.000 1.159 218 A CA 1.503 53.676 52.037 0.227 0.000 0.656 218 A CB -0.784 18.336 19.000 0.200 0.000 0.800 218 A HN 0.234 nan 8.150 nan 0.000 0.453 219 V N -2.068 117.881 119.914 0.058 0.000 2.594 219 V HA -0.220 3.918 4.120 0.029 0.000 0.253 219 V C 1.661 177.822 176.094 0.110 0.000 1.069 219 V CA 2.439 64.756 62.300 0.028 0.000 1.082 219 V CB -0.791 30.930 31.823 -0.172 0.000 0.680 219 V HN 0.374 nan 8.190 nan 0.000 0.469 220 D N -0.184 120.181 120.400 -0.060 0.000 2.149 220 D HA -0.093 4.564 4.640 0.029 0.000 0.201 220 D C 1.809 178.139 176.300 0.051 0.000 0.972 220 D CA 1.646 55.504 54.000 -0.236 0.000 0.835 220 D CB -0.325 39.910 40.800 -0.942 0.000 0.966 220 D HN 0.728 nan 8.370 nan 0.000 0.476 221 W N 0.507 121.991 121.300 0.306 0.000 2.388 221 W HA -0.090 4.588 4.660 0.030 0.000 0.294 221 W C 2.378 179.112 176.519 0.358 0.000 1.212 221 W CA -0.170 57.395 57.345 0.367 0.000 1.271 221 W CB -0.380 29.267 29.460 0.312 0.000 1.126 221 W HN 0.065 nan 8.180 nan 0.000 0.535 222 W N 1.544 123.071 121.300 0.379 0.000 2.333 222 W HA -0.280 4.397 4.660 0.028 0.000 0.316 222 W C 2.094 178.779 176.519 0.277 0.000 1.215 222 W CA 2.628 60.133 57.345 0.267 0.000 1.278 222 W CB -1.010 28.544 29.460 0.156 0.000 1.154 222 W HN -0.087 nan 8.180 nan 0.000 0.486 223 A N 0.989 124.149 122.820 0.567 0.000 1.978 223 A HA -0.234 4.103 4.320 0.029 0.000 0.220 223 A C 1.991 179.849 177.584 0.457 0.000 1.170 223 A CA 1.870 54.230 52.037 0.539 0.000 0.636 223 A CB -1.157 18.196 19.000 0.589 0.000 0.810 223 A HN 0.384 nan 8.150 nan 0.000 0.448 224 L N 0.143 121.650 121.223 0.473 0.000 2.046 224 L HA -0.042 4.316 4.340 0.029 0.000 0.208 224 L C 2.367 179.400 176.870 0.272 0.000 1.077 224 L CA 2.305 57.403 54.840 0.430 0.000 0.747 224 L CB -1.104 41.299 42.059 0.573 0.000 0.896 224 L HN 0.291 nan 8.230 nan 0.000 0.432 225 G N -1.050 107.840 108.800 0.150 0.000 2.440 225 G HA2 -0.215 3.763 3.960 0.029 0.000 0.218 225 G HA3 -0.215 3.763 3.960 0.029 0.000 0.218 225 G C 1.501 176.370 174.900 -0.051 0.000 1.154 225 G CA 1.172 46.263 45.100 -0.016 0.000 0.767 225 G HN 0.352 nan 8.290 nan 0.000 0.552 226 V N 0.623 120.451 119.914 -0.144 0.000 2.358 226 V HA -0.109 4.028 4.120 0.029 0.000 0.246 226 V C 2.649 178.761 176.094 0.031 0.000 1.047 226 V CA 1.566 63.728 62.300 -0.230 0.000 1.035 226 V CB -0.463 31.044 31.823 -0.527 0.000 0.658 226 V HN 0.345 nan 8.190 nan 0.000 0.452 227 L N -0.023 121.385 121.223 0.309 0.000 2.005 227 L HA -0.102 4.255 4.340 0.029 0.000 0.207 227 L C 2.214 179.247 176.870 0.272 0.000 1.072 227 L CA 1.877 56.973 54.840 0.427 0.000 0.744 227 L CB -0.417 41.899 42.059 0.428 0.000 0.895 227 L HN 0.187 nan 8.230 nan 0.000 0.433 228 I N -1.568 119.127 120.570 0.207 0.000 2.208 228 I HA -0.352 3.836 4.170 0.029 0.000 0.245 228 I C 2.383 178.537 176.117 0.061 0.000 1.097 228 I CA 1.660 63.026 61.300 0.109 0.000 1.363 228 I CB -0.501 37.483 38.000 -0.027 0.000 1.051 228 I HN 0.358 nan 8.210 nan 0.000 0.413 229 Y N 1.615 121.910 120.300 -0.009 0.000 2.097 229 Y HA -0.336 4.231 4.550 0.029 0.000 0.282 229 Y C 2.608 178.544 175.900 0.060 0.000 1.152 229 Y CA 2.253 60.403 58.100 0.082 0.000 1.136 229 Y CB -0.325 38.140 38.460 0.008 0.000 0.975 229 Y HN 0.180 nan 8.280 nan 0.000 0.498 230 E N -0.559 119.819 120.200 0.297 0.000 2.106 230 E HA -0.205 4.162 4.350 0.029 0.000 0.192 230 E C 2.195 178.806 176.600 0.018 0.000 0.984 230 E CA 1.271 57.773 56.400 0.169 0.000 0.806 230 E CB -0.177 29.655 29.700 0.219 0.000 0.750 230 E HN 0.542 nan 8.360 nan 0.000 0.458 231 M N 0.012 119.644 119.600 0.055 0.000 2.117 231 M HA -0.154 4.343 4.480 0.029 0.000 0.262 231 M C 2.373 178.638 176.300 -0.059 0.000 1.065 231 M CA 1.647 56.935 55.300 -0.020 0.000 1.114 231 M CB -0.098 32.652 32.600 0.250 0.000 1.361 231 M HN 0.210 nan 8.290 nan 0.000 0.408 232 A N -0.421 122.389 122.820 -0.017 0.000 1.975 232 A HA 0.212 4.549 4.320 0.029 0.000 0.215 232 A C 2.233 179.898 177.584 0.135 0.000 1.170 232 A CA 1.349 53.368 52.037 -0.028 0.000 0.656 232 A CB -0.514 18.260 19.000 -0.376 0.000 0.821 232 A HN 0.459 nan 8.150 nan 0.000 0.449 233 A N -2.065 120.766 122.820 0.020 0.000 1.943 233 A HA 0.411 4.749 4.320 0.029 0.000 0.213 233 A C 1.991 179.374 177.584 -0.336 0.000 1.181 233 A CA 1.520 53.402 52.037 -0.259 0.000 0.653 233 A CB -0.587 17.844 19.000 -0.949 0.000 0.833 233 A HN 1.763 nan 8.150 nan 0.000 0.451 234 G N -2.650 105.990 108.800 -0.268 0.000 2.194 234 G HA2 -0.221 3.756 3.960 0.029 0.000 0.236 234 G HA3 -0.221 3.756 3.960 0.029 0.000 0.236 234 G C 0.098 174.967 174.900 -0.052 0.000 0.987 234 G CA 0.577 45.574 45.100 -0.172 0.000 0.635 234 G HN 1.503 nan 8.290 nan 0.000 0.520 235 Y N -1.448 118.872 120.300 0.033 0.000 2.615 235 Y HA 0.845 5.412 4.550 0.029 0.000 0.341 235 Y C -2.892 173.123 175.900 0.191 0.000 1.089 235 Y CA -2.986 55.127 58.100 0.022 0.000 1.049 235 Y CB 0.785 39.186 38.460 -0.099 0.000 1.296 235 Y HN 0.072 nan 8.280 nan 0.000 0.470 236 P HA 0.253 nan 4.420 nan 0.000 0.279 236 P C -2.310 174.957 177.300 -0.054 0.000 1.252 236 P CA -2.064 61.123 63.100 0.145 0.000 0.811 236 P CB 1.444 33.201 31.700 0.095 0.000 1.035 237 P HA -0.029 nan 4.420 nan 0.000 0.222 237 P C -0.319 176.259 177.300 -1.203 0.000 1.147 237 P CA 1.364 63.484 63.100 -1.632 0.000 0.790 237 P CB -0.012 30.343 31.700 -2.241 0.000 0.780 238 F N 0.868 120.707 119.950 -0.185 0.000 2.577 238 F HA 0.442 4.986 4.527 0.028 0.000 0.344 238 F C -0.008 175.812 175.800 0.033 0.000 1.145 238 F CA -1.390 56.537 58.000 -0.121 0.000 0.996 238 F CB 1.058 40.019 39.000 -0.064 0.000 1.248 238 F HN -0.219 nan 8.300 nan 0.000 0.447 239 F N 1.105 121.098 119.950 0.071 0.000 2.613 239 F HA 1.020 5.564 4.527 0.029 0.000 0.314 239 F C -0.836 174.970 175.800 0.010 0.000 1.075 239 F CA -1.503 56.522 58.000 0.042 0.000 0.945 239 F CB 1.524 40.545 39.000 0.034 0.000 1.310 239 F HN 0.600 nan 8.300 nan 0.000 0.467 240 A N 1.411 124.372 122.820 0.235 0.000 2.511 240 A HA 0.491 4.828 4.320 0.029 0.000 0.293 240 A C -0.596 177.062 177.584 0.124 0.000 1.098 240 A CA -0.492 51.609 52.037 0.106 0.000 0.643 240 A CB 0.506 19.495 19.000 -0.019 0.000 1.302 240 A HN 0.671 nan 8.150 nan 0.000 0.446 241 D N 0.297 120.737 120.400 0.066 0.000 2.123 241 D HA 0.031 4.688 4.640 0.029 0.000 0.200 241 D C 0.201 176.512 176.300 0.019 0.000 0.976 241 D CA 1.490 55.519 54.000 0.048 0.000 0.831 241 D CB 0.225 41.043 40.800 0.030 0.000 0.974 241 D HN 0.396 nan 8.370 nan 0.000 0.469 242 Q N -0.658 119.133 119.800 -0.014 0.000 2.345 242 Q HA 0.243 4.601 4.340 0.029 0.000 0.268 242 Q C -1.850 174.075 176.000 -0.126 0.000 1.054 242 Q CA -1.846 53.929 55.803 -0.047 0.000 0.835 242 Q CB 2.154 30.867 28.738 -0.041 0.000 1.339 242 Q HN -0.139 nan 8.270 nan 0.000 0.447 243 P HA -0.196 nan 4.420 nan 0.000 0.217 243 P C 1.253 178.113 177.300 -0.734 0.000 1.158 243 P CA 1.488 64.306 63.100 -0.470 0.000 0.887 243 P CB 0.186 31.692 31.700 -0.322 0.000 0.792 244 I N -1.340 119.020 120.570 -0.350 0.000 2.194 244 I HA -0.329 3.859 4.170 0.029 0.000 0.246 244 I C 2.335 178.357 176.117 -0.159 0.000 1.093 244 I CA 1.682 62.874 61.300 -0.180 0.000 1.355 244 I CB -0.547 37.431 38.000 -0.037 0.000 1.046 244 I HN -0.032 nan 8.210 nan 0.000 0.413 245 Q N 0.278 119.990 119.800 -0.147 0.000 2.167 245 Q HA -0.092 4.265 4.340 0.029 0.000 0.202 245 Q C 2.158 178.089 176.000 -0.115 0.000 0.970 245 Q CA 1.310 57.053 55.803 -0.100 0.000 0.855 245 Q CB -0.121 28.573 28.738 -0.075 0.000 0.911 245 Q HN 0.530 nan 8.270 nan 0.000 0.438 246 I N -0.561 119.897 120.570 -0.186 0.000 2.179 246 I HA -0.287 3.900 4.170 0.029 0.000 0.242 246 I C 1.493 177.567 176.117 -0.072 0.000 1.088 246 I CA 1.096 62.320 61.300 -0.128 0.000 1.357 246 I CB -0.291 37.617 38.000 -0.152 0.000 1.051 246 I HN 0.222 nan 8.210 nan 0.000 0.409 247 Y N 1.282 121.548 120.300 -0.056 0.000 2.181 247 Y HA -0.203 4.364 4.550 0.029 0.000 0.288 247 Y C 2.528 178.341 175.900 -0.144 0.000 1.146 247 Y CA 0.755 58.789 58.100 -0.110 0.000 1.164 247 Y CB -1.112 37.295 38.460 -0.088 0.000 0.982 247 Y HN 0.254 nan 8.280 nan 0.000 0.515 248 E N 0.255 120.476 120.200 0.034 0.000 2.118 248 E HA -0.208 4.159 4.350 0.029 0.000 0.195 248 E C 2.034 178.590 176.600 -0.074 0.000 0.992 248 E CA 1.343 57.728 56.400 -0.025 0.000 0.804 248 E CB -0.164 29.521 29.700 -0.025 0.000 0.741 248 E HN 0.489 nan 8.360 nan 0.000 0.458 249 K N 0.490 120.838 120.400 -0.087 0.000 2.057 249 K HA -0.079 4.258 4.320 0.029 0.000 0.206 249 K C 2.191 178.579 176.600 -0.354 0.000 1.050 249 K CA 0.879 57.105 56.287 -0.102 0.000 0.935 249 K CB -0.086 32.423 32.500 0.014 0.000 0.715 249 K HN 0.100 nan 8.250 nan 0.000 0.439 250 I N 1.202 121.445 120.570 -0.545 0.000 2.163 250 I HA -0.264 3.923 4.170 0.029 0.000 0.243 250 I C 2.253 178.085 176.117 -0.474 0.000 1.085 250 I CA 1.342 62.114 61.300 -0.880 0.000 1.347 250 I CB -0.383 37.336 38.000 -0.468 0.000 1.044 250 I HN 0.042 nan 8.210 nan 0.000 0.408 251 V N -1.733 118.011 119.914 -0.283 0.000 3.380 251 V HA -0.064 4.073 4.120 0.029 0.000 0.268 251 V C 2.348 178.369 176.094 -0.121 0.000 1.168 251 V CA 1.276 63.457 62.300 -0.199 0.000 1.156 251 V CB -0.674 31.054 31.823 -0.158 0.000 0.785 251 V HN 0.494 nan 8.190 nan 0.000 0.487 252 S N 0.808 116.442 115.700 -0.109 0.000 2.402 252 S HA 0.159 4.646 4.470 0.029 0.000 0.229 252 S C 1.958 176.551 174.600 -0.013 0.000 1.021 252 S CA 1.193 59.362 58.200 -0.051 0.000 0.974 252 S CB -0.562 62.614 63.200 -0.039 0.000 0.800 252 S HN 1.879 nan 8.310 nan 0.000 0.484 253 G N 0.866 109.674 108.800 0.013 0.000 2.141 253 G HA2 -0.228 3.749 3.960 0.029 0.000 0.242 253 G HA3 -0.228 3.749 3.960 0.029 0.000 0.242 253 G C -0.187 174.761 174.900 0.081 0.000 0.982 253 G CA 0.231 45.372 45.100 0.068 0.000 0.662 253 G HN 0.625 nan 8.290 nan 0.000 0.527 254 K N 0.102 120.552 120.400 0.084 0.000 2.274 254 K HA 0.681 5.018 4.320 0.029 0.000 0.262 254 K C -0.528 176.123 176.600 0.086 0.000 0.961 254 K CA -0.760 55.560 56.287 0.055 0.000 0.833 254 K CB 2.925 35.436 32.500 0.018 0.000 1.102 254 K HN 0.088 nan 8.250 nan 0.000 0.436 255 V N 2.944 122.811 119.914 -0.078 0.000 2.841 255 V HA 0.454 4.591 4.120 0.029 0.000 0.310 255 V C -0.575 175.202 176.094 -0.529 0.000 1.090 255 V CA -1.071 61.021 62.300 -0.346 0.000 0.930 255 V CB 2.135 33.653 31.823 -0.508 0.000 1.014 255 V HN 0.719 nan 8.190 nan 0.000 0.425 256 R N 2.595 122.763 120.500 -0.554 0.000 2.637 256 R HA 0.727 5.084 4.340 0.029 0.000 0.291 256 R C -1.695 174.280 176.300 -0.542 0.000 0.963 256 R CA -0.459 55.372 56.100 -0.447 0.000 0.901 256 R CB 2.047 32.220 30.300 -0.212 0.000 1.160 256 R HN 0.535 nan 8.270 nan 0.000 0.457 257 F N 1.750 121.611 119.950 -0.148 0.000 2.480 257 F HA 0.403 4.947 4.527 0.028 0.000 0.329 257 F C -1.671 173.784 175.800 -0.575 0.000 1.091 257 F CA -2.814 54.910 58.000 -0.460 0.000 0.972 257 F CB 0.832 39.595 39.000 -0.396 0.000 1.150 257 F HN 0.259 nan 8.300 nan 0.000 0.467 258 P HA -0.023 nan 4.420 nan 0.000 0.266 258 P C 0.706 177.725 177.300 -0.467 0.000 1.186 258 P CA 0.261 62.963 63.100 -0.663 0.000 0.767 258 P CB 0.552 31.532 31.700 -1.200 0.000 0.820 259 S N 1.386 116.954 115.700 -0.221 0.000 2.442 259 S HA -0.226 4.261 4.470 0.029 0.000 0.236 259 S C 1.394 175.983 174.600 -0.017 0.000 1.007 259 S CA 1.433 59.589 58.200 -0.073 0.000 0.965 259 S CB -1.214 61.989 63.200 0.005 0.000 0.773 259 S HN 0.719 nan 8.310 nan 0.000 0.504 260 H N -1.386 117.723 119.070 0.064 0.000 2.548 260 H HA 0.417 4.990 4.556 0.029 0.000 0.265 260 H C -0.075 175.372 175.328 0.198 0.000 0.969 260 H CA -0.721 55.392 56.048 0.107 0.000 1.155 260 H CB -0.620 29.197 29.762 0.091 0.000 1.394 260 H HN 0.261 nan 8.280 nan 0.000 0.570 261 F N 3.040 122.832 119.950 -0.264 0.000 2.572 261 F HA 0.105 4.649 4.527 0.029 0.000 0.370 261 F C 1.118 176.844 175.800 -0.123 0.000 1.103 261 F CA -0.614 57.265 58.000 -0.202 0.000 1.286 261 F CB 0.410 39.209 39.000 -0.335 0.000 1.105 261 F HN 0.316 nan 8.300 nan 0.000 0.583 262 S N 1.538 117.242 115.700 0.006 0.000 2.589 262 S HA 0.101 4.589 4.470 0.029 0.000 0.265 262 S C 1.182 175.755 174.600 -0.046 0.000 1.342 262 S CA -0.280 57.924 58.200 0.007 0.000 1.005 262 S CB 0.989 64.219 63.200 0.050 0.000 0.909 262 S HN 0.557 nan 8.310 nan 0.000 0.555 263 S N 1.275 116.961 115.700 -0.022 0.000 2.368 263 S HA -0.114 4.374 4.470 0.029 0.000 0.225 263 S C 1.375 175.944 174.600 -0.051 0.000 1.030 263 S CA 1.413 59.586 58.200 -0.045 0.000 0.999 263 S CB -0.671 62.520 63.200 -0.015 0.000 0.844 263 S HN 0.806 nan 8.310 nan 0.000 0.459 264 D N 1.302 121.713 120.400 0.020 0.000 2.104 264 D HA -0.080 4.578 4.640 0.029 0.000 0.194 264 D C 1.904 178.193 176.300 -0.018 0.000 0.994 264 D CA 0.666 54.734 54.000 0.115 0.000 0.830 264 D CB -0.494 40.451 40.800 0.241 0.000 0.959 264 D HN 0.222 nan 8.370 nan 0.000 0.452 265 L N 1.110 122.166 121.223 -0.278 0.000 2.056 265 L HA -0.122 4.235 4.340 0.029 0.000 0.207 265 L C 1.943 178.416 176.870 -0.662 0.000 1.078 265 L CA 1.770 56.096 54.840 -0.857 0.000 0.749 265 L CB -0.329 41.111 42.059 -1.032 0.000 0.901 265 L HN -0.164 nan 8.230 nan 0.000 0.433 266 K N -0.541 119.544 120.400 -0.525 0.000 2.097 266 K HA -0.230 4.108 4.320 0.029 0.000 0.206 266 K C 1.864 178.152 176.600 -0.520 0.000 1.049 266 K CA 1.780 57.611 56.287 -0.759 0.000 0.933 266 K CB -0.259 31.854 32.500 -0.644 0.000 0.717 266 K HN 0.471 nan 8.250 nan 0.000 0.442 267 D N 0.238 120.474 120.400 -0.273 0.000 2.097 267 D HA -0.166 4.492 4.640 0.029 0.000 0.197 267 D C 1.782 177.951 176.300 -0.219 0.000 0.984 267 D CA 0.666 54.589 54.000 -0.128 0.000 0.826 267 D CB 0.048 40.884 40.800 0.060 0.000 0.973 267 D HN -0.006 nan 8.370 nan 0.000 0.460 268 L N 0.353 121.343 121.223 -0.389 0.000 2.013 268 L HA -0.123 4.234 4.340 0.029 0.000 0.212 268 L C 2.002 178.620 176.870 -0.419 0.000 1.073 268 L CA 1.674 56.103 54.840 -0.686 0.000 0.753 268 L CB -0.589 40.999 42.059 -0.785 0.000 0.890 268 L HN 0.234 nan 8.230 nan 0.000 0.432 269 L N -1.225 119.787 121.223 -0.351 0.000 2.217 269 L HA -0.114 4.243 4.340 0.029 0.000 0.211 269 L C 2.697 179.556 176.870 -0.019 0.000 1.107 269 L CA 0.752 55.507 54.840 -0.143 0.000 0.783 269 L CB -0.449 41.610 42.059 -0.001 0.000 0.919 269 L HN 0.240 nan 8.230 nan 0.000 0.442 270 R N -0.085 120.390 120.500 -0.043 0.000 2.115 270 R HA -0.087 4.270 4.340 0.029 0.000 0.230 270 R C 1.948 178.204 176.300 -0.073 0.000 1.111 270 R CA 1.037 57.155 56.100 0.031 0.000 0.976 270 R CB -0.192 30.126 30.300 0.031 0.000 0.870 270 R HN 0.469 nan 8.270 nan 0.000 0.445 271 N N 0.464 119.013 118.700 -0.251 0.000 2.300 271 N HA -0.058 4.699 4.740 0.029 0.000 0.179 271 N C 1.822 177.242 175.510 -0.149 0.000 1.016 271 N CA 0.814 53.628 53.050 -0.394 0.000 0.876 271 N CB 0.154 37.912 38.487 -1.215 0.000 0.979 271 N HN 0.193 nan 8.380 nan 0.000 0.432 272 L N 0.646 121.815 121.223 -0.090 0.000 2.131 272 L HA 0.019 4.377 4.340 0.029 0.000 0.206 272 L C 1.236 178.125 176.870 0.031 0.000 1.087 272 L CA 0.684 55.562 54.840 0.064 0.000 0.767 272 L CB -0.089 42.005 42.059 0.060 0.000 0.917 272 L HN 0.031 nan 8.230 nan 0.000 0.441 273 L N 0.268 121.435 121.223 -0.092 0.000 3.001 273 L HA 0.145 4.502 4.340 0.029 0.000 0.234 273 L C 0.059 177.030 176.870 0.169 0.000 1.321 273 L CA -0.360 54.315 54.840 -0.275 0.000 1.138 273 L CB -0.192 41.656 42.059 -0.352 0.000 1.503 273 L HN 0.119 nan 8.230 nan 0.000 0.487 274 Q N 0.008 119.981 119.800 0.288 0.000 2.307 274 Q HA 0.110 4.468 4.340 0.029 0.000 0.259 274 Q C 0.871 177.114 176.000 0.405 0.000 0.998 274 Q CA 0.133 56.107 55.803 0.286 0.000 0.923 274 Q CB 1.750 30.602 28.738 0.190 0.000 1.196 274 Q HN 0.121 nan 8.270 nan 0.000 0.416 275 V N 2.490 122.588 119.914 0.307 0.000 2.515 275 V HA -0.130 4.007 4.120 0.029 0.000 0.250 275 V C 0.619 176.729 176.094 0.027 0.000 1.058 275 V CA 1.540 63.917 62.300 0.128 0.000 1.064 275 V CB -0.194 31.656 31.823 0.045 0.000 0.675 275 V HN 0.738 nan 8.190 nan 0.000 0.461 276 D N 0.660 121.100 120.400 0.067 0.000 2.336 276 D HA 0.113 4.770 4.640 0.029 0.000 0.249 276 D C 1.091 177.436 176.300 0.075 0.000 1.213 276 D CA -0.361 53.665 54.000 0.043 0.000 0.870 276 D CB 1.503 42.330 40.800 0.045 0.000 1.076 276 D HN 0.234 nan 8.370 nan 0.000 0.483 277 L N 2.769 124.022 121.223 0.049 0.000 2.265 277 L HA -0.043 4.315 4.340 0.029 0.000 0.215 277 L C 1.887 178.811 176.870 0.090 0.000 1.117 277 L CA 1.841 56.730 54.840 0.082 0.000 0.782 277 L CB -1.462 40.620 42.059 0.039 0.000 0.914 277 L HN 0.374 nan 8.230 nan 0.000 0.441 278 T N -3.858 110.734 114.554 0.064 0.000 3.113 278 T HA 0.013 4.380 4.350 0.029 0.000 0.263 278 T C 1.398 176.147 174.700 0.082 0.000 1.143 278 T CA 0.974 63.111 62.100 0.062 0.000 1.090 278 T CB -0.293 68.599 68.868 0.040 0.000 0.922 278 T HN 0.453 nan 8.240 nan 0.000 0.521 279 K N 0.116 120.577 120.400 0.102 0.000 2.438 279 K HA 0.325 4.662 4.320 0.029 0.000 0.205 279 K C 0.421 177.122 176.600 0.167 0.000 1.033 279 K CA -0.327 56.032 56.287 0.120 0.000 1.089 279 K CB 0.730 33.288 32.500 0.097 0.000 0.857 279 K HN 0.190 nan 8.250 nan 0.000 0.522 280 R N 0.829 121.444 120.500 0.192 0.000 2.346 280 R HA 0.222 4.579 4.340 0.029 0.000 0.311 280 R C -0.801 175.677 176.300 0.298 0.000 0.983 280 R CA -0.636 55.612 56.100 0.247 0.000 0.880 280 R CB 0.442 30.909 30.300 0.278 0.000 1.100 280 R HN -0.152 nan 8.270 nan 0.000 0.453 281 F N 2.624 122.594 119.950 0.033 0.000 2.629 281 F HA 0.108 4.652 4.527 0.029 0.000 0.377 281 F C 1.681 177.338 175.800 -0.237 0.000 1.101 281 F CA 1.795 59.750 58.000 -0.074 0.000 1.301 281 F CB 0.922 39.884 39.000 -0.063 0.000 1.062 281 F HN 0.915 nan 8.300 nan 0.000 0.583 282 G N 2.896 111.441 108.800 -0.424 0.000 2.258 282 G HA2 -0.353 3.624 3.960 0.029 0.000 0.233 282 G HA3 -0.353 3.624 3.960 0.029 0.000 0.233 282 G C 0.865 175.591 174.900 -0.289 0.000 1.006 282 G CA 0.386 44.906 45.100 -0.966 0.000 0.620 282 G HN 0.656 nan 8.290 nan 0.000 0.511 283 N N 0.010 118.686 118.700 -0.041 0.000 2.197 283 N HA 0.411 5.168 4.740 0.029 0.000 0.228 283 N C 0.843 176.373 175.510 0.034 0.000 1.212 283 N CA -0.102 52.993 53.050 0.075 0.000 0.883 283 N CB 0.136 38.720 38.487 0.161 0.000 1.107 283 N HN 0.512 nan 8.380 nan 0.000 0.519 284 L N -0.013 121.200 121.223 -0.017 0.000 2.569 284 L HA 0.305 4.662 4.340 0.029 0.000 0.247 284 L C 1.919 178.761 176.870 -0.046 0.000 1.135 284 L CA -0.746 54.084 54.840 -0.015 0.000 0.812 284 L CB 0.251 42.299 42.059 -0.017 0.000 1.431 284 L HN -0.026 nan 8.230 nan 0.000 0.499 285 K N 1.046 121.424 120.400 -0.036 0.000 2.113 285 K HA -0.187 4.150 4.320 0.029 0.000 0.208 285 K C 1.146 177.707 176.600 -0.065 0.000 1.047 285 K CA 2.169 58.433 56.287 -0.038 0.000 0.928 285 K CB -0.255 32.230 32.500 -0.025 0.000 0.716 285 K HN 0.624 nan 8.250 nan 0.000 0.446 286 N N -0.100 118.538 118.700 -0.104 0.000 2.461 286 N HA 0.044 4.801 4.740 0.029 0.000 0.188 286 N C 0.864 176.273 175.510 -0.168 0.000 1.134 286 N CA 0.250 53.221 53.050 -0.132 0.000 0.878 286 N CB 0.404 38.796 38.487 -0.159 0.000 0.972 286 N HN 0.442 nan 8.380 nan 0.000 0.456 287 G N 0.771 109.469 108.800 -0.169 0.000 2.574 287 G HA2 -0.384 3.593 3.960 0.029 0.000 0.286 287 G HA3 -0.384 3.593 3.960 0.029 0.000 0.286 287 G C 0.812 175.518 174.900 -0.323 0.000 1.212 287 G CA 0.165 45.162 45.100 -0.172 0.000 0.979 287 G HN 0.168 nan 8.290 nan 0.000 0.557 288 V N 1.528 121.270 119.914 -0.287 0.000 2.759 288 V HA -0.107 4.030 4.120 0.029 0.000 0.256 288 V C 2.607 178.454 176.094 -0.411 0.000 1.080 288 V CA 2.848 64.890 62.300 -0.431 0.000 1.101 288 V CB -0.762 30.931 31.823 -0.218 0.000 0.698 288 V HN 0.636 nan 8.190 nan 0.000 0.477 289 N N 0.801 119.311 118.700 -0.318 0.000 2.272 289 N HA -0.151 4.606 4.740 0.029 0.000 0.185 289 N C 1.424 176.756 175.510 -0.297 0.000 1.014 289 N CA 1.617 54.495 53.050 -0.287 0.000 0.870 289 N CB -0.462 37.904 38.487 -0.203 0.000 0.975 289 N HN 0.549 nan 8.380 nan 0.000 0.433 290 D N 0.370 120.512 120.400 -0.430 0.000 2.144 290 D HA -0.054 4.603 4.640 0.029 0.000 0.199 290 D C 1.987 178.028 176.300 -0.432 0.000 0.984 290 D CA 0.622 54.235 54.000 -0.645 0.000 0.834 290 D CB -0.028 39.978 40.800 -1.323 0.000 0.955 290 D HN 0.345 nan 8.370 nan 0.000 0.465 291 I N 0.598 120.971 120.570 -0.329 0.000 2.277 291 I HA -0.163 4.025 4.170 0.029 0.000 0.243 291 I C 2.281 178.453 176.117 0.091 0.000 1.094 291 I CA 0.774 62.086 61.300 0.020 0.000 1.393 291 I CB -0.065 37.857 38.000 -0.130 0.000 1.078 291 I HN -0.153 nan 8.210 nan 0.000 0.417 292 K N 0.801 121.059 120.400 -0.237 0.000 2.103 292 K HA -0.123 4.215 4.320 0.029 0.000 0.207 292 K C 1.291 177.973 176.600 0.137 0.000 1.048 292 K CA 1.234 57.318 56.287 -0.339 0.000 0.930 292 K CB -0.201 31.779 32.500 -0.866 0.000 0.716 292 K HN 0.279 nan 8.250 nan 0.000 0.444 293 N N 0.287 119.039 118.700 0.087 0.000 2.383 293 N HA -0.071 4.686 4.740 0.029 0.000 0.192 293 N C 0.010 175.674 175.510 0.257 0.000 1.141 293 N CA 0.256 53.400 53.050 0.156 0.000 0.851 293 N CB -0.032 38.480 38.487 0.040 0.000 0.976 293 N HN 0.243 nan 8.380 nan 0.000 0.465 294 H N 1.737 120.996 119.070 0.316 0.000 2.732 294 H HA 0.078 4.651 4.556 0.029 0.000 0.351 294 H C 0.877 176.409 175.328 0.339 0.000 1.090 294 H CA 0.511 56.780 56.048 0.369 0.000 1.431 294 H CB 1.157 31.225 29.762 0.509 0.000 1.447 294 H HN -0.067 nan 8.280 nan 0.000 0.582 295 K N 2.875 123.219 120.400 -0.093 0.000 2.107 295 K HA -0.266 4.071 4.320 0.029 0.000 0.211 295 K C 1.895 178.639 176.600 0.240 0.000 1.049 295 K CA 2.147 58.462 56.287 0.046 0.000 0.927 295 K CB -0.200 32.254 32.500 -0.076 0.000 0.714 295 K HN 0.619 nan 8.250 nan 0.000 0.452 296 W N 0.232 121.684 121.300 0.253 0.000 2.392 296 W HA -0.126 4.551 4.660 0.028 0.000 0.279 296 W C 0.952 177.367 176.519 -0.173 0.000 1.225 296 W CA 1.164 58.494 57.345 -0.026 0.000 1.233 296 W CB -0.050 29.301 29.460 -0.182 0.000 1.122 296 W HN -0.048 nan 8.180 nan 0.000 0.561 297 F N -0.046 120.053 119.950 0.249 0.000 2.660 297 F HA 0.293 4.837 4.527 0.029 0.000 0.302 297 F C 2.040 177.856 175.800 0.028 0.000 1.103 297 F CA 0.394 58.437 58.000 0.072 0.000 1.340 297 F CB -0.974 38.261 39.000 0.391 0.000 1.048 297 F HN -0.079 nan 8.300 nan 0.000 0.551 298 A N -0.063 122.844 122.820 0.145 0.000 1.978 298 A HA -0.218 4.119 4.320 0.029 0.000 0.220 298 A C 2.201 179.794 177.584 0.015 0.000 1.170 298 A CA 2.260 54.353 52.037 0.094 0.000 0.636 298 A CB -1.133 17.895 19.000 0.047 0.000 0.810 298 A HN 0.356 nan 8.150 nan 0.000 0.448 299 T N -3.304 111.207 114.554 -0.072 0.000 3.188 299 T HA 0.208 4.575 4.350 0.029 0.000 0.250 299 T C 0.332 174.937 174.700 -0.159 0.000 1.077 299 T CA 0.416 62.449 62.100 -0.111 0.000 0.967 299 T CB -0.448 68.331 68.868 -0.148 0.000 1.006 299 T HN 0.153 nan 8.240 nan 0.000 0.552 300 T N 3.152 117.587 114.554 -0.199 0.000 2.780 300 T HA 0.260 4.628 4.350 0.029 0.000 0.294 300 T C -0.524 173.912 174.700 -0.440 0.000 0.949 300 T CA -0.483 61.362 62.100 -0.425 0.000 1.074 300 T CB 1.116 69.520 68.868 -0.773 0.000 0.910 300 T HN 0.174 nan 8.240 nan 0.000 0.501 301 D N 2.392 122.604 120.400 -0.314 0.000 2.479 301 D HA 0.155 4.812 4.640 0.029 0.000 0.218 301 D C 0.315 176.546 176.300 -0.115 0.000 1.131 301 D CA -0.742 53.174 54.000 -0.140 0.000 0.916 301 D CB 0.232 41.001 40.800 -0.052 0.000 1.022 301 D HN 0.597 nan 8.370 nan 0.000 0.515 302 W N 2.599 123.922 121.300 0.038 0.000 2.338 302 W HA -0.139 4.538 4.660 0.028 0.000 0.304 302 W C 1.978 178.543 176.519 0.077 0.000 1.212 302 W CA 0.034 57.404 57.345 0.042 0.000 1.264 302 W CB -0.254 29.212 29.460 0.010 0.000 1.142 302 W HN 0.404 nan 8.180 nan 0.000 0.512 303 I N 0.545 121.271 120.570 0.259 0.000 2.179 303 I HA -0.269 3.918 4.170 0.029 0.000 0.242 303 I C 2.603 178.826 176.117 0.177 0.000 1.088 303 I CA 1.862 63.271 61.300 0.181 0.000 1.357 303 I CB -1.354 36.711 38.000 0.108 0.000 1.051 303 I HN -0.029 nan 8.210 nan 0.000 0.409 304 A N 0.369 123.261 122.820 0.119 0.000 1.940 304 A HA -0.170 4.167 4.320 0.029 0.000 0.219 304 A C 2.397 180.059 177.584 0.130 0.000 1.176 304 A CA 1.575 53.668 52.037 0.092 0.000 0.631 304 A CB -0.901 18.133 19.000 0.057 0.000 0.814 304 A HN 0.410 nan 8.150 nan 0.000 0.446 305 I N -2.041 118.621 120.570 0.153 0.000 2.202 305 I HA -0.247 3.940 4.170 0.029 0.000 0.242 305 I C 2.472 178.787 176.117 0.330 0.000 1.091 305 I CA 1.799 63.233 61.300 0.222 0.000 1.368 305 I CB -0.456 37.587 38.000 0.071 0.000 1.058 305 I HN 0.590 nan 8.210 nan 0.000 0.410 306 Y N 1.962 122.378 120.300 0.194 0.000 2.165 306 Y HA -0.293 4.274 4.550 0.028 0.000 0.286 306 Y C 2.462 178.286 175.900 -0.127 0.000 1.155 306 Y CA 1.713 59.855 58.100 0.070 0.000 1.164 306 Y CB -0.228 38.206 38.460 -0.044 0.000 0.978 306 Y HN 0.195 nan 8.280 nan 0.000 0.513 307 Q N 0.255 119.998 119.800 -0.095 0.000 2.482 307 Q HA 0.008 4.365 4.340 0.029 0.000 0.209 307 Q C 0.093 175.938 176.000 -0.258 0.000 0.961 307 Q CA 0.625 56.298 55.803 -0.216 0.000 0.945 307 Q CB 0.087 28.808 28.738 -0.028 0.000 1.012 307 Q HN 0.459 nan 8.270 nan 0.000 0.515 308 R N -0.585 119.779 120.500 -0.226 0.000 3.656 308 R HA -0.204 4.153 4.340 0.029 0.000 0.297 308 R C 0.253 176.499 176.300 -0.089 0.000 1.166 308 R CA 0.743 56.608 56.100 -0.392 0.000 0.799 308 R CB -1.540 28.328 30.300 -0.719 0.000 1.285 308 R HN 0.194 nan 8.270 nan 0.000 0.477 309 K N 0.234 120.656 120.400 0.037 0.000 2.393 309 K HA 0.136 4.473 4.320 0.029 0.000 0.193 309 K C 0.496 177.160 176.600 0.106 0.000 1.026 309 K CA 0.293 56.610 56.287 0.049 0.000 1.064 309 K CB 0.775 33.287 32.500 0.020 0.000 0.833 309 K HN -0.049 nan 8.250 nan 0.000 0.521 310 V N 2.456 122.505 119.914 0.224 0.000 2.546 310 V HA 0.053 4.191 4.120 0.029 0.000 0.284 310 V C 0.255 176.433 176.094 0.141 0.000 1.050 310 V CA -0.462 61.944 62.300 0.177 0.000 0.981 310 V CB 1.233 33.201 31.823 0.242 0.000 0.990 310 V HN 0.167 nan 8.190 nan 0.000 0.474 311 E N 2.803 122.976 120.200 -0.045 0.000 2.324 311 E HA 0.430 4.797 4.350 0.029 0.000 0.271 311 E C 0.182 176.523 176.600 -0.433 0.000 1.028 311 E CA -0.253 56.057 56.400 -0.150 0.000 0.890 311 E CB 1.015 30.623 29.700 -0.152 0.000 1.004 311 E HN 0.860 nan 8.360 nan 0.000 0.431 312 A N 5.322 127.843 122.820 -0.499 0.000 2.425 312 A HA 0.160 4.497 4.320 0.029 0.000 0.249 312 A C -1.354 175.749 177.584 -0.801 0.000 1.084 312 A CA -1.053 50.398 52.037 -0.978 0.000 0.781 312 A CB 0.074 18.743 19.000 -0.552 0.000 1.019 312 A HN 0.549 nan 8.150 nan 0.000 0.490 313 P HA 0.058 nan 4.420 nan 0.000 0.231 313 P C -0.235 176.743 177.300 -0.537 0.000 1.168 313 P CA 0.934 63.581 63.100 -0.755 0.000 0.779 313 P CB 0.037 31.152 31.700 -0.975 0.000 0.844 314 F N 0.247 119.811 119.950 -0.643 0.000 2.605 314 F HA 0.503 5.047 4.527 0.028 0.000 0.320 314 F C -1.817 173.836 175.800 -0.245 0.000 1.159 314 F CA -1.256 56.501 58.000 -0.405 0.000 0.999 314 F CB 1.247 40.000 39.000 -0.411 0.000 1.258 314 F HN -0.431 nan 8.300 nan 0.000 0.464 315 I N 7.502 127.551 120.570 -0.869 0.000 2.418 315 I HA 0.458 4.646 4.170 0.029 0.000 0.287 315 I C -2.179 173.393 176.117 -0.908 0.000 1.008 315 I CA -2.226 58.653 61.300 -0.702 0.000 1.104 315 I CB 1.422 39.214 38.000 -0.347 0.000 1.264 315 I HN 0.417 nan 8.210 nan 0.000 0.438 316 P HA 0.091 nan 4.420 nan 0.000 0.269 316 P C -0.694 176.527 177.300 -0.132 0.000 1.217 316 P CA -0.447 62.412 63.100 -0.401 0.000 0.783 316 P CB 0.410 32.055 31.700 -0.092 0.000 0.898 317 K N 1.776 122.178 120.400 0.003 0.000 2.412 317 K HA 0.163 4.500 4.320 0.029 0.000 0.281 317 K C -0.377 176.305 176.600 0.136 0.000 1.027 317 K CA 0.297 56.621 56.287 0.061 0.000 0.989 317 K CB -0.236 32.306 32.500 0.071 0.000 0.935 317 K HN 0.478 nan 8.250 nan 0.000 0.475 318 F N 2.727 122.670 119.950 -0.011 0.000 2.402 318 F HA 0.211 4.755 4.527 0.028 0.000 0.355 318 F C 0.761 176.572 175.800 0.018 0.000 1.123 318 F CA -0.339 57.665 58.000 0.007 0.000 1.021 318 F CB 0.947 39.941 39.000 -0.010 0.000 1.160 318 F HN 0.414 nan 8.300 nan 0.000 0.451 319 K N 4.258 124.339 120.400 -0.531 0.000 2.358 319 K HA 0.470 4.807 4.320 0.029 0.000 0.200 319 K C 0.261 176.497 176.600 -0.607 0.000 1.030 319 K CA 0.231 56.278 56.287 -0.400 0.000 1.097 319 K CB 0.731 33.115 32.500 -0.194 0.000 0.862 319 K HN 0.887 nan 8.250 nan 0.000 0.534 320 G N 2.337 110.312 108.800 -1.374 0.000 2.351 320 G HA2 -0.067 3.910 3.960 0.029 0.000 0.353 320 G HA3 -0.067 3.910 3.960 0.029 0.000 0.353 320 G C -3.269 171.279 174.900 -0.587 0.000 1.358 320 G CA -1.220 43.359 45.100 -0.869 0.000 0.995 320 G HN -0.196 nan 8.290 nan 0.000 0.611 321 P HA 0.452 nan 4.420 nan 0.000 0.282 321 P C 0.960 178.071 177.300 -0.314 0.000 1.262 321 P CA 1.389 64.491 63.100 0.004 0.000 0.773 321 P CB 1.052 32.849 31.700 0.163 0.000 0.879 322 G N 2.378 110.886 108.800 -0.487 0.000 2.175 322 G HA2 -0.222 3.755 3.960 0.029 0.000 0.244 322 G HA3 -0.222 3.755 3.960 0.029 0.000 0.244 322 G C -0.011 174.755 174.900 -0.223 0.000 0.982 322 G CA 0.158 44.826 45.100 -0.721 0.000 0.641 322 G HN 0.705 nan 8.290 nan 0.000 0.527 323 D N 0.580 120.925 120.400 -0.091 0.000 2.350 323 D HA 0.513 5.171 4.640 0.029 0.000 0.249 323 D C 1.420 177.821 176.300 0.169 0.000 1.119 323 D CA 0.883 54.875 54.000 -0.013 0.000 0.886 323 D CB 0.773 41.506 40.800 -0.112 0.000 1.195 323 D HN 0.362 nan 8.370 nan 0.000 0.437 324 T N -0.636 114.023 114.554 0.175 0.000 3.288 324 T HA 0.109 4.476 4.350 0.029 0.000 0.293 324 T C 1.207 176.107 174.700 0.334 0.000 1.008 324 T CA 0.088 62.389 62.100 0.334 0.000 0.929 324 T CB -0.405 68.573 68.868 0.183 0.000 1.152 324 T HN 0.265 nan 8.240 nan 0.000 0.517 325 S N 1.591 117.418 115.700 0.212 0.000 2.507 325 S HA -0.026 4.462 4.470 0.029 0.000 0.235 325 S C 1.523 176.211 174.600 0.147 0.000 0.988 325 S CA 0.180 58.470 58.200 0.151 0.000 0.944 325 S CB -0.508 62.745 63.200 0.089 0.000 0.762 325 S HN 0.485 nan 8.310 nan 0.000 0.526 326 N N 0.515 119.320 118.700 0.176 0.000 2.398 326 N HA 0.277 5.035 4.740 0.029 0.000 0.188 326 N C -0.822 174.587 175.510 -0.168 0.000 1.122 326 N CA 0.287 53.340 53.050 0.006 0.000 0.866 326 N CB -0.002 38.479 38.487 -0.010 0.000 0.970 326 N HN 0.410 nan 8.380 nan 0.000 0.462 327 F N 0.485 120.511 119.950 0.128 0.000 2.538 327 F HA 0.294 4.840 4.527 0.030 0.000 0.325 327 F C 0.772 176.645 175.800 0.122 0.000 1.066 327 F CA -1.127 56.969 58.000 0.159 0.000 0.946 327 F CB 1.201 40.334 39.000 0.222 0.000 1.199 327 F HN -0.252 nan 8.300 nan 0.000 0.473 328 D N 0.846 121.427 120.400 0.302 0.000 2.360 328 D HA 0.098 4.755 4.640 0.029 0.000 0.242 328 D C -0.694 175.635 176.300 0.048 0.000 1.184 328 D CA 0.108 54.154 54.000 0.076 0.000 0.930 328 D CB 0.631 41.362 40.800 -0.115 0.000 1.161 328 D HN 0.361 nan 8.370 nan 0.000 0.447 329 D N 0.311 120.647 120.400 -0.106 0.000 2.210 329 D HA 0.244 4.901 4.640 0.029 0.000 0.249 329 D C -0.462 175.685 176.300 -0.254 0.000 1.078 329 D CA 0.002 53.973 54.000 -0.048 0.000 0.875 329 D CB 0.778 41.570 40.800 -0.013 0.000 1.175 329 D HN 0.226 nan 8.370 nan 0.000 0.440 330 Y N 0.092 120.416 120.300 0.040 0.000 2.485 330 Y HA 0.178 4.746 4.550 0.030 0.000 0.345 330 Y C 0.747 176.657 175.900 0.017 0.000 0.998 330 Y CA -1.090 57.025 58.100 0.026 0.000 1.059 330 Y CB 1.354 39.824 38.460 0.018 0.000 1.234 330 Y HN 0.268 nan 8.280 nan 0.000 0.461 331 E N 2.099 122.392 120.200 0.154 0.000 2.413 331 E HA 0.037 4.405 4.350 0.029 0.000 0.263 331 E C -0.799 175.855 176.600 0.089 0.000 1.015 331 E CA -0.282 56.173 56.400 0.092 0.000 0.916 331 E CB 0.600 30.339 29.700 0.066 0.000 0.947 331 E HN 0.434 nan 8.360 nan 0.000 0.440 332 E N 2.966 123.202 120.200 0.060 0.000 2.242 332 E HA 0.270 4.638 4.350 0.029 0.000 0.275 332 E C -0.810 175.808 176.600 0.031 0.000 1.002 332 E CA -0.457 55.969 56.400 0.044 0.000 0.841 332 E CB 1.703 31.426 29.700 0.038 0.000 1.109 332 E HN 0.441 nan 8.360 nan 0.000 0.394 333 E N 1.149 121.361 120.200 0.021 0.000 2.292 333 E HA 0.156 4.523 4.350 0.029 0.000 0.272 333 E C -1.171 175.438 176.600 0.015 0.000 0.881 333 E CA -0.531 55.878 56.400 0.016 0.000 0.754 333 E CB 1.058 30.764 29.700 0.009 0.000 1.201 333 E HN 0.122 nan 8.360 nan 0.000 0.425 334 E N 3.405 123.615 120.200 0.017 0.000 2.366 334 E HA 0.067 4.435 4.350 0.029 0.000 0.266 334 E C 0.101 176.714 176.600 0.022 0.000 1.015 334 E CA -0.014 56.398 56.400 0.021 0.000 0.906 334 E CB 0.510 30.223 29.700 0.021 0.000 0.979 334 E HN 0.430 nan 8.360 nan 0.000 0.443 335 I N 4.508 125.097 120.570 0.032 0.000 2.421 335 I HA 0.013 4.200 4.170 0.029 0.000 0.291 335 I C 1.047 177.192 176.117 0.047 0.000 1.089 335 I CA 0.135 61.460 61.300 0.041 0.000 1.354 335 I CB -0.268 37.779 38.000 0.077 0.000 1.413 335 I HN 0.278 nan 8.210 nan 0.000 0.513 336 R N 6.009 126.529 120.500 0.033 0.000 2.346 336 R HA 0.773 5.130 4.340 0.029 0.000 0.311 336 R C -1.135 175.188 176.300 0.038 0.000 0.983 336 R CA -0.619 55.501 56.100 0.033 0.000 0.880 336 R CB 1.508 31.820 30.300 0.021 0.000 1.100 336 R HN 0.247 nan 8.270 nan 0.000 0.453 340 N N 2.496 121.209 118.700 0.022 0.000 2.321 340 N HA 0.263 5.021 4.740 0.029 0.000 0.299 340 N C -0.740 174.785 175.510 0.024 0.000 1.048 340 N CA -0.442 52.622 53.050 0.022 0.000 0.836 340 N CB 2.208 40.707 38.487 0.019 0.000 1.269 340 N HN 0.125 nan 8.380 nan 0.000 0.486 341 E N 1.460 121.677 120.200 0.028 0.000 2.366 341 E HA -0.004 4.364 4.350 0.029 0.000 0.266 341 E C -0.849 175.769 176.600 0.031 0.000 1.015 341 E CA 0.063 56.482 56.400 0.032 0.000 0.906 341 E CB 0.458 30.182 29.700 0.041 0.000 0.979 341 E HN 0.131 nan 8.360 nan 0.000 0.443 342 K N 2.704 123.118 120.400 0.025 0.000 2.185 342 K HA 0.242 4.579 4.320 0.029 0.000 0.269 342 K C -0.559 176.082 176.600 0.069 0.000 0.987 342 K CA -0.314 55.992 56.287 0.031 0.000 0.865 342 K CB 1.094 33.597 32.500 0.006 0.000 1.090 342 K HN 0.670 nan 8.250 nan 0.000 0.450 343 C N 2.354 121.711 119.300 0.096 0.000 4.350 343 C HA -0.135 4.342 4.460 0.029 0.000 0.302 343 C C 1.826 176.936 174.990 0.200 0.000 1.390 343 C CA 0.529 59.647 59.018 0.166 0.000 2.016 343 C CB -2.371 25.561 27.740 0.322 0.000 1.271 343 C HN 1.088 nan 8.230 nan 0.000 0.760 344 G N 1.514 110.384 108.800 0.117 0.000 2.440 344 G HA2 -0.264 3.713 3.960 0.029 0.000 0.218 344 G HA3 -0.264 3.713 3.960 0.029 0.000 0.218 344 G C 1.430 176.387 174.900 0.094 0.000 1.154 344 G CA 1.187 46.352 45.100 0.109 0.000 0.767 344 G HN 0.874 nan 8.290 nan 0.000 0.552 345 K N 0.342 120.771 120.400 0.047 0.000 2.062 345 K HA 0.058 4.395 4.320 0.029 0.000 0.205 345 K C 2.097 178.669 176.600 -0.046 0.000 1.051 345 K CA 1.502 57.793 56.287 0.006 0.000 0.941 345 K CB -0.263 32.230 32.500 -0.012 0.000 0.719 345 K HN 0.187 nan 8.250 nan 0.000 0.440 346 E N 0.354 120.489 120.200 -0.109 0.000 2.160 346 E HA -0.106 4.261 4.350 0.029 0.000 0.195 346 E C 0.558 176.810 176.600 -0.581 0.000 0.991 346 E CA 1.259 57.432 56.400 -0.378 0.000 0.810 346 E CB -0.077 29.299 29.700 -0.541 0.000 0.742 346 E HN 0.411 nan 8.360 nan 0.000 0.466 347 F N -0.673 119.279 119.950 0.004 0.000 2.735 347 F HA 0.200 4.742 4.527 0.026 0.000 0.304 347 F C 1.560 177.411 175.800 0.085 0.000 1.119 347 F CA -0.176 57.845 58.000 0.034 0.000 1.280 347 F CB 0.244 39.219 39.000 -0.041 0.000 0.994 347 F HN -0.069 nan 8.300 nan 0.000 0.520 348 S N -0.437 115.351 115.700 0.146 0.000 2.402 348 S HA -0.247 4.241 4.470 0.029 0.000 0.229 348 S C 1.853 176.527 174.600 0.124 0.000 1.021 348 S CA 1.443 59.718 58.200 0.123 0.000 0.974 348 S CB -0.429 62.807 63.200 0.061 0.000 0.800 348 S HN 0.626 nan 8.310 nan 0.000 0.484 349 E N -0.038 120.227 120.200 0.108 0.000 2.274 349 E HA -0.013 4.354 4.350 0.029 0.000 0.194 349 E C 0.580 177.251 176.600 0.120 0.000 0.996 349 E CA -0.092 56.353 56.400 0.075 0.000 0.840 349 E CB -0.142 29.573 29.700 0.025 0.000 0.772 349 E HN 0.568 nan 8.360 nan 0.000 0.491 350 F N 0.000 120.002 119.950 0.087 0.000 2.286 350 F HA 0.000 4.539 4.527 0.019 0.000 0.279 350 F CA 0.000 58.060 58.000 0.100 0.000 1.383 350 F CB 0.000 39.098 39.000 0.163 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574