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 3e8c_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 0.014 0.000 0.988 7 K CA 0.000 56.297 56.287 0.016 0.000 0.838 7 K CB 0.000 32.508 32.500 0.013 0.000 1.064 8 K N -0.069 120.341 120.400 0.017 0.000 2.292 8 K HA 0.757 5.086 4.320 0.015 0.000 0.257 8 K C 0.178 176.786 176.600 0.013 0.000 0.940 8 K CA -0.769 55.526 56.287 0.014 0.000 0.811 8 K CB 2.093 34.601 32.500 0.014 0.000 1.120 8 K HN 0.142 nan 8.250 nan 0.000 0.428 12 Q N 1.201 120.995 119.800 -0.009 0.000 2.250 12 Q HA 0.022 4.371 4.340 0.015 0.000 0.200 12 Q C 1.909 177.908 176.000 -0.002 0.000 0.941 12 Q CA 1.190 56.983 55.803 -0.017 0.000 0.872 12 Q CB 0.245 28.968 28.738 -0.025 0.000 0.965 12 Q HN 0.320 nan 8.270 nan 0.000 0.480 13 E N 0.965 121.167 120.200 0.004 0.000 2.118 13 E HA -0.202 4.156 4.350 0.015 0.000 0.195 13 E C 2.000 178.616 176.600 0.026 0.000 0.992 13 E CA 1.591 57.999 56.400 0.013 0.000 0.804 13 E CB 0.097 29.804 29.700 0.012 0.000 0.741 13 E HN 0.297 nan 8.360 nan 0.000 0.458 14 S N -0.413 115.302 115.700 0.025 0.000 2.406 14 S HA -0.075 4.404 4.470 0.015 0.000 0.228 14 S C 2.079 176.718 174.600 0.064 0.000 1.020 14 S CA 0.981 59.205 58.200 0.039 0.000 0.965 14 S CB -0.181 63.031 63.200 0.020 0.000 0.798 14 S HN 0.153 nan 8.310 nan 0.000 0.488 15 V N 1.786 121.721 119.914 0.035 0.000 2.453 15 V HA -0.059 4.070 4.120 0.015 0.000 0.247 15 V C 2.741 178.913 176.094 0.130 0.000 1.048 15 V CA 1.857 64.194 62.300 0.061 0.000 1.049 15 V CB -0.655 31.162 31.823 -0.011 0.000 0.672 15 V HN 0.465 nan 8.190 nan 0.000 0.457 16 K N -0.090 120.353 120.400 0.072 0.000 2.026 16 K HA -0.192 4.137 4.320 0.015 0.000 0.208 16 K C 2.177 178.817 176.600 0.067 0.000 1.048 16 K CA 1.711 58.033 56.287 0.057 0.000 0.929 16 K CB -0.106 32.411 32.500 0.027 0.000 0.713 16 K HN 0.535 nan 8.250 nan 0.000 0.439 17 E N -0.374 119.871 120.200 0.076 0.000 2.110 17 E HA -0.205 4.154 4.350 0.015 0.000 0.193 17 E C 1.763 178.422 176.600 0.098 0.000 0.988 17 E CA 1.097 57.540 56.400 0.072 0.000 0.804 17 E CB -0.140 29.602 29.700 0.069 0.000 0.745 17 E HN 0.263 nan 8.360 nan 0.000 0.458 18 F N 1.364 121.320 119.950 0.010 0.000 2.102 18 F HA -0.179 4.357 4.527 0.015 0.000 0.298 18 F C 1.841 177.675 175.800 0.057 0.000 1.105 18 F CA 1.348 59.362 58.000 0.024 0.000 1.239 18 F CB -0.118 38.872 39.000 -0.016 0.000 0.991 18 F HN -0.090 nan 8.300 nan 0.000 0.474 19 L N -0.141 121.097 121.223 0.025 0.000 2.201 19 L HA -0.123 4.226 4.340 0.015 0.000 0.212 19 L C 2.741 179.540 176.870 -0.119 0.000 1.105 19 L CA 0.877 55.672 54.840 -0.075 0.000 0.775 19 L CB -1.094 41.000 42.059 0.058 0.000 0.913 19 L HN 0.288 nan 8.230 nan 0.000 0.440 20 A N -0.270 122.511 122.820 -0.066 0.000 1.898 20 A HA -0.153 4.176 4.320 0.015 0.000 0.216 20 A C 2.347 179.893 177.584 -0.064 0.000 1.181 20 A CA 1.225 53.232 52.037 -0.050 0.000 0.620 20 A CB -0.227 18.764 19.000 -0.016 0.000 0.819 20 A HN 0.138 nan 8.150 nan 0.000 0.442 21 K N -0.103 120.242 120.400 -0.091 0.000 2.097 21 K HA -0.033 4.296 4.320 0.015 0.000 0.206 21 K C 2.239 178.775 176.600 -0.107 0.000 1.049 21 K CA 1.230 57.466 56.287 -0.085 0.000 0.933 21 K CB -0.584 31.867 32.500 -0.082 0.000 0.717 21 K HN 0.446 nan 8.250 nan 0.000 0.442 22 A N 1.438 124.127 122.820 -0.218 0.000 1.933 22 A HA -0.184 4.145 4.320 0.015 0.000 0.218 22 A C 2.174 179.747 177.584 -0.019 0.000 1.175 22 A CA 1.721 53.679 52.037 -0.132 0.000 0.628 22 A CB -0.301 18.573 19.000 -0.210 0.000 0.814 22 A HN 0.271 nan 8.150 nan 0.000 0.444 23 K N -0.224 120.137 120.400 -0.065 0.000 2.057 23 K HA -0.150 4.179 4.320 0.015 0.000 0.206 23 K C 1.897 178.550 176.600 0.088 0.000 1.050 23 K CA 1.479 57.762 56.287 -0.007 0.000 0.935 23 K CB -0.155 32.311 32.500 -0.056 0.000 0.715 23 K HN 0.608 nan 8.250 nan 0.000 0.439 24 E N 0.520 120.746 120.200 0.043 0.000 2.058 24 E HA -0.238 4.121 4.350 0.015 0.000 0.194 24 E C 1.731 178.374 176.600 0.073 0.000 0.997 24 E CA 1.714 58.144 56.400 0.050 0.000 0.801 24 E CB -0.108 29.607 29.700 0.024 0.000 0.746 24 E HN 0.341 nan 8.360 nan 0.000 0.450 25 D N -0.242 120.206 120.400 0.081 0.000 2.117 25 D HA -0.170 4.479 4.640 0.015 0.000 0.198 25 D C 1.632 178.016 176.300 0.140 0.000 0.982 25 D CA 0.684 54.742 54.000 0.096 0.000 0.828 25 D CB -0.111 40.746 40.800 0.095 0.000 0.967 25 D HN 0.099 nan 8.370 nan 0.000 0.464 26 F N 0.740 120.713 119.950 0.039 0.000 2.102 26 F HA -0.071 4.467 4.527 0.018 0.000 0.298 26 F C 1.920 177.779 175.800 0.097 0.000 1.105 26 F CA 1.287 59.319 58.000 0.053 0.000 1.239 26 F CB -0.304 38.672 39.000 -0.041 0.000 0.991 26 F HN -0.021 nan 8.300 nan 0.000 0.474 27 L N 0.100 121.353 121.223 0.051 0.000 2.141 27 L HA -0.193 4.156 4.340 0.015 0.000 0.209 27 L C 2.528 179.409 176.870 0.019 0.000 1.094 27 L CA 0.930 55.779 54.840 0.015 0.000 0.763 27 L CB -0.670 41.454 42.059 0.107 0.000 0.908 27 L HN 0.053 nan 8.230 nan 0.000 0.437 28 K N 0.726 121.136 120.400 0.017 0.000 2.026 28 K HA -0.169 4.160 4.320 0.015 0.000 0.208 28 K C 2.048 178.639 176.600 -0.014 0.000 1.048 28 K CA 1.468 57.761 56.287 0.010 0.000 0.929 28 K CB -0.193 32.318 32.500 0.019 0.000 0.713 28 K HN 0.346 nan 8.250 nan 0.000 0.439 29 K N -0.376 120.004 120.400 -0.033 0.000 2.155 29 K HA -0.101 4.228 4.320 0.015 0.000 0.203 29 K C 1.940 178.497 176.600 -0.071 0.000 1.052 29 K CA 0.672 56.932 56.287 -0.044 0.000 0.948 29 K CB -0.097 32.392 32.500 -0.019 0.000 0.728 29 K HN 0.309 nan 8.250 nan 0.000 0.448 30 W N 2.441 123.498 121.300 -0.405 0.000 2.363 30 W HA -0.225 4.447 4.660 0.020 0.000 0.296 30 W C 1.782 178.175 176.519 -0.209 0.000 1.212 30 W CA 1.734 58.825 57.345 -0.424 0.000 1.260 30 W CB 0.242 29.272 29.460 -0.717 0.000 1.131 30 W HN 0.112 nan 8.180 nan 0.000 0.530 31 E N 1.065 121.228 120.200 -0.062 0.000 2.046 31 E HA -0.147 4.212 4.350 0.015 0.000 0.190 31 E C 0.317 176.843 176.600 -0.123 0.000 0.982 31 E CA 1.288 57.632 56.400 -0.094 0.000 0.800 31 E CB -0.653 29.040 29.700 -0.011 0.000 0.756 31 E HN -0.061 nan 8.360 nan 0.000 0.449 32 N N 2.093 120.738 118.700 -0.092 0.000 2.976 32 N HA 0.243 4.992 4.740 0.015 0.000 0.255 32 N C -2.582 172.877 175.510 -0.084 0.000 1.312 32 N CA -1.171 51.832 53.050 -0.078 0.000 0.897 32 N CB 1.387 39.849 38.487 -0.043 0.000 1.184 32 N HN 0.243 nan 8.380 nan 0.000 0.497 33 P HA 0.233 nan 4.420 nan 0.000 0.276 33 P C -0.600 176.654 177.300 -0.077 0.000 1.252 33 P CA -0.458 62.573 63.100 -0.115 0.000 0.802 33 P CB 1.085 32.678 31.700 -0.179 0.000 1.035 34 A N 1.690 124.471 122.820 -0.064 0.000 2.310 34 A HA 0.462 4.791 4.320 0.015 0.000 0.299 34 A C -0.118 177.443 177.584 -0.039 0.000 1.147 34 A CA -0.299 51.717 52.037 -0.034 0.000 0.818 34 A CB 0.281 19.271 19.000 -0.017 0.000 1.096 34 A HN 0.574 nan 8.150 nan 0.000 0.495 35 Q N 0.645 120.448 119.800 0.005 0.000 2.421 35 Q HA 0.330 4.679 4.340 0.015 0.000 0.280 35 Q C -0.668 175.395 176.000 0.105 0.000 1.085 35 Q CA -1.026 54.795 55.803 0.030 0.000 0.807 35 Q CB 1.667 30.422 28.738 0.029 0.000 1.405 35 Q HN 0.890 nan 8.270 nan 0.000 0.419 36 N N 1.416 120.223 118.700 0.178 0.000 2.678 36 N HA -0.184 4.565 4.740 0.015 0.000 0.268 36 N C 0.215 175.846 175.510 0.201 0.000 1.010 36 N CA 0.863 54.058 53.050 0.242 0.000 0.784 36 N CB -0.237 38.368 38.487 0.197 0.000 0.905 36 N HN 0.741 nan 8.380 nan 0.000 0.552 37 T N -2.926 111.787 114.554 0.264 0.000 3.148 37 T HA 0.465 4.824 4.350 0.015 0.000 0.253 37 T C 0.657 175.525 174.700 0.279 0.000 1.134 37 T CA 0.591 62.860 62.100 0.281 0.000 1.051 37 T CB 0.547 69.622 68.868 0.345 0.000 0.959 37 T HN 0.522 nan 8.240 nan 0.000 0.525 38 A N 0.039 122.953 122.820 0.157 0.000 2.493 38 A HA 0.672 5.001 4.320 0.015 0.000 0.300 38 A C -1.565 175.665 177.584 -0.590 0.000 1.152 38 A CA -0.958 50.968 52.037 -0.184 0.000 0.643 38 A CB 0.994 19.841 19.000 -0.254 0.000 1.316 38 A HN 0.423 nan 8.150 nan 0.000 0.469 39 H N -0.390 118.156 119.070 -0.873 0.000 2.928 39 H HA 0.463 5.024 4.556 0.008 0.000 0.371 39 H C -0.008 174.824 175.328 -0.826 0.000 1.186 39 H CA -0.423 55.039 56.048 -0.977 0.000 1.134 39 H CB 1.978 31.461 29.762 -0.465 0.000 1.824 39 H HN 0.611 nan 8.280 nan 0.000 0.554 40 L N 2.197 122.719 121.223 -1.167 0.000 2.131 40 L HA -0.094 4.255 4.340 0.015 0.000 0.210 40 L C 1.148 177.931 176.870 -0.145 0.000 1.092 40 L CA 1.867 56.440 54.840 -0.446 0.000 0.759 40 L CB -0.461 41.297 42.059 -0.501 0.000 0.903 40 L HN 0.603 nan 8.230 nan 0.000 0.435 41 D N -0.797 119.554 120.400 -0.080 0.000 2.378 41 D HA -0.135 4.514 4.640 0.015 0.000 0.222 41 D C 1.881 178.098 176.300 -0.138 0.000 0.980 41 D CA 0.691 54.691 54.000 0.000 0.000 0.907 41 D CB -0.019 40.839 40.800 0.097 0.000 0.899 41 D HN 0.556 nan 8.370 nan 0.000 0.527 42 Q N -0.896 118.721 119.800 -0.306 0.000 2.425 42 Q HA 0.096 4.445 4.340 0.015 0.000 0.204 42 Q C -0.332 175.129 176.000 -0.899 0.000 0.933 42 Q CA 0.301 55.697 55.803 -0.679 0.000 0.939 42 Q CB 0.359 28.525 28.738 -0.953 0.000 1.044 42 Q HN 0.209 nan 8.270 nan 0.000 0.513 43 F N 0.354 120.199 119.950 -0.175 0.000 2.495 43 F HA 0.299 4.829 4.527 0.006 0.000 0.327 43 F C 0.069 175.836 175.800 -0.055 0.000 1.103 43 F CA -1.205 56.746 58.000 -0.081 0.000 0.949 43 F CB 1.478 40.484 39.000 0.011 0.000 1.142 43 F HN -0.199 nan 8.300 nan 0.000 0.457 44 E N 3.627 123.906 120.200 0.133 0.000 2.115 44 E HA 0.278 4.637 4.350 0.015 0.000 0.282 44 E C -0.546 176.112 176.600 0.097 0.000 0.987 44 E CA -0.681 55.763 56.400 0.072 0.000 0.797 44 E CB 0.683 30.396 29.700 0.022 0.000 1.086 44 E HN 0.564 nan 8.360 nan 0.000 0.397 45 R N 4.657 125.203 120.500 0.077 0.000 2.316 45 R HA 0.217 4.566 4.340 0.015 0.000 0.314 45 R C 0.725 177.049 176.300 0.041 0.000 1.069 45 R CA 0.117 56.254 56.100 0.061 0.000 0.959 45 R CB 0.758 31.090 30.300 0.053 0.000 0.987 45 R HN 0.650 nan 8.270 nan 0.000 0.446 46 I N 1.187 121.775 120.570 0.031 0.000 3.136 46 I HA 0.101 4.280 4.170 0.015 0.000 0.262 46 I C 0.485 176.608 176.117 0.010 0.000 1.132 46 I CA 0.369 61.684 61.300 0.025 0.000 1.450 46 I CB 0.409 38.430 38.000 0.035 0.000 1.315 46 I HN 0.419 nan 8.210 nan 0.000 0.460 47 K N 0.153 120.547 120.400 -0.011 0.000 2.598 47 K HA 0.241 4.570 4.320 0.015 0.000 0.271 47 K C -1.227 175.355 176.600 -0.030 0.000 0.947 47 K CA -0.451 55.831 56.287 -0.008 0.000 0.854 47 K CB 1.932 34.427 32.500 -0.009 0.000 1.401 47 K HN -0.205 nan 8.250 nan 0.000 0.415 48 T N 4.167 118.724 114.554 0.004 0.000 2.779 48 T HA 0.209 4.568 4.350 0.015 0.000 0.296 48 T C 1.192 175.889 174.700 -0.003 0.000 0.938 48 T CA -0.090 61.995 62.100 -0.024 0.000 1.119 48 T CB 0.357 69.227 68.868 0.003 0.000 0.891 48 T HN 0.440 nan 8.240 nan 0.000 0.526 49 L N 2.407 123.553 121.223 -0.129 0.000 2.408 49 L HA 0.386 4.734 4.340 0.015 0.000 0.215 49 L C 1.354 178.149 176.870 -0.126 0.000 1.081 49 L CA -0.007 54.745 54.840 -0.146 0.000 0.840 49 L CB 0.117 41.948 42.059 -0.380 0.000 1.002 49 L HN 0.737 nan 8.230 nan 0.000 0.468 50 G N -1.520 107.027 108.800 -0.421 0.000 2.601 50 G HA2 0.451 4.420 3.960 0.015 0.000 0.291 50 G HA3 0.451 4.420 3.960 0.015 0.000 0.291 50 G C -1.703 172.790 174.900 -0.679 0.000 1.456 50 G CA -0.211 44.492 45.100 -0.661 0.000 0.804 50 G HN -0.293 nan 8.290 nan 0.000 0.499 51 T N -1.435 112.737 114.554 -0.637 0.000 2.916 51 T HA 0.868 5.227 4.350 0.015 0.000 0.292 51 T C 0.130 174.665 174.700 -0.274 0.000 1.055 51 T CA 0.391 62.255 62.100 -0.393 0.000 1.009 51 T CB 1.721 70.410 68.868 -0.298 0.000 1.118 51 T HN 1.612 nan 8.240 nan 0.000 0.497 52 G N 0.339 108.977 108.800 -0.270 0.000 2.687 52 G HA2 0.467 4.436 3.960 0.015 0.000 0.291 52 G HA3 0.467 4.436 3.960 0.015 0.000 0.291 52 G C 0.602 175.354 174.900 -0.247 0.000 1.420 52 G CA -0.295 44.620 45.100 -0.309 0.000 0.796 52 G HN 0.613 nan 8.290 nan 0.000 0.485 53 S N -0.686 114.900 115.700 -0.191 0.000 2.423 53 S HA -0.034 4.445 4.470 0.015 0.000 0.231 53 S C 1.118 175.769 174.600 0.085 0.000 1.014 53 S CA 1.704 59.914 58.200 0.017 0.000 0.965 53 S CB -0.325 62.987 63.200 0.188 0.000 0.785 53 S HN 0.700 nan 8.310 nan 0.000 0.495 54 F N -0.585 119.349 119.950 -0.026 0.000 2.791 54 F HA 0.761 5.295 4.527 0.013 0.000 0.316 54 F C 0.564 176.310 175.800 -0.089 0.000 1.134 54 F CA -0.587 57.386 58.000 -0.044 0.000 1.222 54 F CB 0.085 39.071 39.000 -0.023 0.000 1.034 54 F HN 0.136 nan 8.300 nan 0.000 0.516 55 G N 1.096 109.727 108.800 -0.281 0.000 2.367 55 G HA2 0.462 4.431 3.960 0.015 0.000 0.272 55 G HA3 0.462 4.431 3.960 0.015 0.000 0.272 55 G C -1.790 172.942 174.900 -0.280 0.000 1.271 55 G CA -0.628 44.318 45.100 -0.257 0.000 0.893 55 G HN 0.552 nan 8.290 nan 0.000 0.485 56 R N -1.697 118.651 120.500 -0.254 0.000 2.716 56 R HA 0.732 5.081 4.340 0.015 0.000 0.271 56 R C -1.879 174.297 176.300 -0.207 0.000 1.028 56 R CA -0.873 55.083 56.100 -0.239 0.000 0.883 56 R CB 1.523 31.707 30.300 -0.193 0.000 1.250 56 R HN 0.696 nan 8.270 nan 0.000 0.465 57 V N 2.295 122.085 119.914 -0.207 0.000 2.513 57 V HA 0.536 4.665 4.120 0.015 0.000 0.299 57 V C -0.070 175.937 176.094 -0.146 0.000 1.035 57 V CA -0.640 61.569 62.300 -0.151 0.000 0.889 57 V CB 1.592 33.342 31.823 -0.121 0.000 0.988 57 V HN 0.661 nan 8.190 nan 0.000 0.440 58 M N 4.121 123.657 119.600 -0.106 0.000 2.530 58 M HA 0.513 5.002 4.480 0.015 0.000 0.307 58 M C -1.111 175.120 176.300 -0.115 0.000 1.161 58 M CA -0.907 54.334 55.300 -0.099 0.000 0.903 58 M CB 2.426 34.995 32.600 -0.052 0.000 1.711 58 M HN 0.513 nan 8.290 nan 0.000 0.451 59 L N 3.037 124.161 121.223 -0.165 0.000 2.380 59 L HA 0.547 4.896 4.340 0.015 0.000 0.273 59 L C -1.109 175.725 176.870 -0.059 0.000 1.138 59 L CA 0.213 54.922 54.840 -0.217 0.000 0.832 59 L CB 0.805 42.668 42.059 -0.326 0.000 1.124 59 L HN 0.511 nan 8.230 nan 0.000 0.454 60 V N 4.798 124.721 119.914 0.015 0.000 3.078 60 V HA 0.512 4.641 4.120 0.015 0.000 0.311 60 V C -0.802 175.395 176.094 0.172 0.000 1.138 60 V CA -1.021 61.350 62.300 0.119 0.000 1.007 60 V CB 2.389 34.290 31.823 0.131 0.000 1.045 60 V HN 0.761 nan 8.190 nan 0.000 0.432 61 K N 1.613 122.111 120.400 0.163 0.000 2.450 61 K HA 0.443 4.772 4.320 0.015 0.000 0.257 61 K C -0.948 175.775 176.600 0.204 0.000 0.953 61 K CA -0.726 55.579 56.287 0.031 0.000 0.844 61 K CB 0.882 33.288 32.500 -0.157 0.000 1.103 61 K HN 0.883 nan 8.250 nan 0.000 0.429 62 H N 4.576 123.790 119.070 0.240 0.000 3.082 62 H HA 0.018 4.580 4.556 0.009 0.000 0.275 62 H C 1.072 176.372 175.328 -0.047 0.000 1.032 62 H CA 0.626 56.753 56.048 0.132 0.000 1.477 62 H CB 0.583 30.569 29.762 0.373 0.000 1.520 62 H HN 0.668 nan 8.280 nan 0.000 0.521 63 M N 3.101 122.456 119.600 -0.409 0.000 2.099 63 M HA -0.136 4.353 4.480 0.015 0.000 0.262 63 M C 2.054 178.242 176.300 -0.187 0.000 1.067 63 M CA 1.289 56.438 55.300 -0.251 0.000 1.124 63 M CB 0.058 32.498 32.600 -0.267 0.000 1.353 63 M HN 0.720 nan 8.290 nan 0.000 0.410 64 E N -0.688 119.352 120.200 -0.267 0.000 2.110 64 E HA -0.147 4.212 4.350 0.015 0.000 0.193 64 E C 1.657 178.280 176.600 0.037 0.000 0.988 64 E CA 1.874 58.216 56.400 -0.096 0.000 0.804 64 E CB -0.922 28.727 29.700 -0.084 0.000 0.745 64 E HN 0.445 nan 8.360 nan 0.000 0.458 65 T N -0.920 113.741 114.554 0.177 0.000 3.040 65 T HA 0.285 4.643 4.350 0.015 0.000 0.252 65 T C 1.404 176.164 174.700 0.100 0.000 1.064 65 T CA 0.862 63.068 62.100 0.177 0.000 1.110 65 T CB 0.408 69.435 68.868 0.265 0.000 0.921 65 T HN 0.477 nan 8.240 nan 0.000 0.480 66 G N 2.114 110.957 108.800 0.072 0.000 2.176 66 G HA2 -0.239 3.730 3.960 0.015 0.000 0.253 66 G HA3 -0.239 3.730 3.960 0.015 0.000 0.253 66 G C -0.049 174.797 174.900 -0.089 0.000 0.979 66 G CA -0.343 44.745 45.100 -0.019 0.000 0.641 66 G HN 0.458 nan 8.290 nan 0.000 0.530 67 N N 1.644 120.337 118.700 -0.012 0.000 2.483 67 N HA 0.282 5.031 4.740 0.015 0.000 0.264 67 N C 0.182 175.508 175.510 -0.307 0.000 1.197 67 N CA 0.219 53.182 53.050 -0.144 0.000 0.927 67 N CB 0.200 38.572 38.487 -0.193 0.000 1.065 67 N HN 0.403 nan 8.380 nan 0.000 0.461 68 H N 1.877 120.829 119.070 -0.197 0.000 2.582 68 H HA 0.241 4.806 4.556 0.016 0.000 0.345 68 H C -0.450 174.690 175.328 -0.312 0.000 1.104 68 H CA 0.425 56.393 56.048 -0.132 0.000 1.390 68 H CB 0.638 30.387 29.762 -0.021 0.000 1.461 68 H HN 0.469 nan 8.280 nan 0.000 0.551 69 Y N -0.683 119.767 120.300 0.250 0.000 2.615 69 Y HA 0.447 5.009 4.550 0.021 0.000 0.341 69 Y C -0.065 175.892 175.900 0.096 0.000 1.089 69 Y CA -1.039 57.192 58.100 0.219 0.000 1.049 69 Y CB 1.375 39.968 38.460 0.221 0.000 1.296 69 Y HN 0.692 nan 8.280 nan 0.000 0.470 70 A N 2.282 125.290 122.820 0.312 0.000 2.310 70 A HA 0.747 5.076 4.320 0.015 0.000 0.299 70 A C -0.799 176.836 177.584 0.086 0.000 1.147 70 A CA -0.590 51.533 52.037 0.143 0.000 0.818 70 A CB 0.600 19.716 19.000 0.193 0.000 1.096 70 A HN 0.777 nan 8.150 nan 0.000 0.495 71 M N 2.801 122.404 119.600 0.006 0.000 2.151 71 M HA 0.355 4.844 4.480 0.015 0.000 0.290 71 M C -0.787 175.485 176.300 -0.047 0.000 0.965 71 M CA -0.364 54.915 55.300 -0.035 0.000 0.930 71 M CB 1.114 33.674 32.600 -0.066 0.000 1.560 71 M HN 0.713 nan 8.290 nan 0.000 0.438 72 K N 5.479 125.848 120.400 -0.053 0.000 2.258 72 K HA 0.498 4.827 4.320 0.015 0.000 0.284 72 K C -1.410 175.093 176.600 -0.162 0.000 1.051 72 K CA -0.218 56.014 56.287 -0.091 0.000 0.923 72 K CB 0.643 33.112 32.500 -0.050 0.000 1.046 72 K HN 0.727 nan 8.250 nan 0.000 0.474 73 I N 6.034 126.472 120.570 -0.220 0.000 2.355 73 I HA 0.216 4.394 4.170 0.015 0.000 0.288 73 I C -0.876 175.028 176.117 -0.355 0.000 0.999 73 I CA -0.925 60.143 61.300 -0.387 0.000 1.163 73 I CB 1.240 39.071 38.000 -0.282 0.000 1.316 73 I HN 0.310 nan 8.210 nan 0.000 0.454 74 L N 5.389 126.354 121.223 -0.429 0.000 2.313 74 L HA 0.370 4.719 4.340 0.015 0.000 0.283 74 L C -0.081 176.596 176.870 -0.322 0.000 1.013 74 L CA -0.354 54.332 54.840 -0.257 0.000 0.816 74 L CB 1.340 43.300 42.059 -0.166 0.000 1.236 74 L HN 0.559 nan 8.230 nan 0.000 0.419 75 D N 3.198 123.495 120.400 -0.171 0.000 2.338 75 D HA 0.040 4.689 4.640 0.015 0.000 0.255 75 D C 1.028 177.223 176.300 -0.174 0.000 1.237 75 D CA 0.060 53.965 54.000 -0.158 0.000 0.883 75 D CB 1.211 41.974 40.800 -0.062 0.000 1.087 75 D HN 0.468 nan 8.370 nan 0.000 0.485 76 K N 2.567 122.786 120.400 -0.302 0.000 2.063 76 K HA -0.199 4.130 4.320 0.015 0.000 0.208 76 K C 1.931 178.514 176.600 -0.029 0.000 1.048 76 K CA 1.237 57.284 56.287 -0.399 0.000 0.928 76 K CB 0.156 32.355 32.500 -0.502 0.000 0.713 76 K HN 0.545 nan 8.250 nan 0.000 0.442 77 Q N 0.654 120.450 119.800 -0.007 0.000 2.124 77 Q HA -0.160 4.189 4.340 0.015 0.000 0.202 77 Q C 1.860 177.889 176.000 0.048 0.000 0.977 77 Q CA 1.456 57.285 55.803 0.043 0.000 0.850 77 Q CB 0.003 28.754 28.738 0.022 0.000 0.901 77 Q HN 0.259 nan 8.270 nan 0.000 0.429 78 K N -0.170 120.254 120.400 0.040 0.000 2.228 78 K HA -0.040 4.289 4.320 0.015 0.000 0.202 78 K C 2.014 178.646 176.600 0.053 0.000 1.051 78 K CA 0.724 57.054 56.287 0.072 0.000 0.960 78 K CB 0.173 32.744 32.500 0.118 0.000 0.743 78 K HN 0.007 nan 8.250 nan 0.000 0.458 79 V N 0.974 120.901 119.914 0.022 0.000 2.358 79 V HA -0.206 3.923 4.120 0.015 0.000 0.246 79 V C 2.197 178.296 176.094 0.008 0.000 1.047 79 V CA 1.385 63.636 62.300 -0.082 0.000 1.035 79 V CB -0.195 31.630 31.823 0.003 0.000 0.658 79 V HN 0.061 nan 8.190 nan 0.000 0.452 80 V N -0.253 119.729 119.914 0.114 0.000 2.307 80 V HA -0.282 3.847 4.120 0.015 0.000 0.245 80 V C 2.415 178.511 176.094 0.003 0.000 1.045 80 V CA 2.277 64.607 62.300 0.050 0.000 1.024 80 V CB -0.657 31.212 31.823 0.076 0.000 0.651 80 V HN 0.508 nan 8.190 nan 0.000 0.449 81 K N -0.107 120.304 120.400 0.019 0.000 2.044 81 K HA -0.155 4.174 4.320 0.015 0.000 0.210 81 K C 1.798 178.402 176.600 0.005 0.000 1.049 81 K CA 1.661 57.957 56.287 0.015 0.000 0.927 81 K CB -0.210 32.309 32.500 0.031 0.000 0.713 81 K HN 0.389 nan 8.250 nan 0.000 0.443 82 L N 0.926 122.145 121.223 -0.006 0.000 2.612 82 L HA 0.070 4.419 4.340 0.015 0.000 0.230 82 L C -0.083 176.762 176.870 -0.041 0.000 1.140 82 L CA 0.164 55.000 54.840 -0.007 0.000 0.896 82 L CB -0.088 41.977 42.059 0.010 0.000 1.065 82 L HN 0.203 nan 8.230 nan 0.000 0.447 83 K N 0.534 120.899 120.400 -0.059 0.000 3.162 83 K HA -0.196 4.132 4.320 0.015 0.000 0.268 83 K C 0.175 176.706 176.600 -0.114 0.000 1.062 83 K CA 0.209 56.449 56.287 -0.079 0.000 0.769 83 K CB -1.165 31.301 32.500 -0.057 0.000 1.274 83 K HN 0.366 nan 8.250 nan 0.000 0.478 84 Q N -0.508 119.207 119.800 -0.142 0.000 2.172 84 Q HA 0.229 4.578 4.340 0.015 0.000 0.217 84 Q C 1.617 177.582 176.000 -0.059 0.000 0.832 84 Q CA -0.022 55.702 55.803 -0.131 0.000 1.010 84 Q CB 0.317 28.828 28.738 -0.378 0.000 1.133 84 Q HN 0.490 nan 8.270 nan 0.000 0.489 85 I N 0.588 121.113 120.570 -0.075 0.000 2.099 85 I HA -0.311 3.868 4.170 0.015 0.000 0.239 85 I C 2.446 178.558 176.117 -0.009 0.000 1.066 85 I CA 1.565 62.829 61.300 -0.061 0.000 1.324 85 I CB -0.149 37.681 38.000 -0.283 0.000 1.037 85 I HN 0.272 nan 8.210 nan 0.000 0.401 86 E N 0.471 120.623 120.200 -0.079 0.000 2.085 86 E HA -0.269 4.090 4.350 0.015 0.000 0.194 86 E C 2.155 178.828 176.600 0.121 0.000 0.994 86 E CA 1.604 57.992 56.400 -0.021 0.000 0.801 86 E CB -0.109 29.533 29.700 -0.095 0.000 0.743 86 E HN 0.604 nan 8.360 nan 0.000 0.453 87 H N -0.970 118.171 119.070 0.119 0.000 2.353 87 H HA -0.081 4.483 4.556 0.014 0.000 0.300 87 H C 2.207 177.655 175.328 0.201 0.000 1.090 87 H CA 1.512 57.667 56.048 0.180 0.000 1.327 87 H CB 0.070 29.959 29.762 0.213 0.000 1.383 87 H HN 0.156 nan 8.280 nan 0.000 0.508 88 T N 0.934 115.675 114.554 0.312 0.000 2.788 88 T HA -0.117 4.242 4.350 0.015 0.000 0.268 88 T C 2.132 177.058 174.700 0.377 0.000 1.044 88 T CA 0.911 63.205 62.100 0.323 0.000 1.139 88 T CB -0.188 68.857 68.868 0.295 0.000 0.867 88 T HN 0.202 nan 8.240 nan 0.000 0.454 89 L N 0.990 122.411 121.223 0.331 0.000 2.056 89 L HA -0.088 4.261 4.340 0.015 0.000 0.207 89 L C 2.628 179.634 176.870 0.226 0.000 1.078 89 L CA 0.889 55.898 54.840 0.281 0.000 0.749 89 L CB -0.660 41.511 42.059 0.186 0.000 0.901 89 L HN 0.179 nan 8.230 nan 0.000 0.433 90 N N 0.239 119.096 118.700 0.261 0.000 2.036 90 N HA -0.265 4.484 4.740 0.015 0.000 0.195 90 N C 1.744 177.456 175.510 0.336 0.000 1.037 90 N CA 1.640 54.878 53.050 0.314 0.000 0.855 90 N CB -0.309 38.383 38.487 0.342 0.000 1.033 90 N HN 0.411 nan 8.380 nan 0.000 0.423 91 E N 1.012 121.408 120.200 0.326 0.000 2.049 91 E HA -0.229 4.130 4.350 0.015 0.000 0.198 91 E C 1.946 178.696 176.600 0.250 0.000 1.007 91 E CA 1.402 58.000 56.400 0.330 0.000 0.809 91 E CB 0.008 29.891 29.700 0.305 0.000 0.749 91 E HN 0.263 nan 8.360 nan 0.000 0.450 92 K N 0.384 120.895 120.400 0.185 0.000 2.025 92 K HA -0.168 4.160 4.320 0.015 0.000 0.207 92 K C 2.469 179.081 176.600 0.020 0.000 1.049 92 K CA 1.165 57.468 56.287 0.028 0.000 0.933 92 K CB -0.136 32.234 32.500 -0.217 0.000 0.714 92 K HN -0.002 nan 8.250 nan 0.000 0.438 93 R N 0.596 121.131 120.500 0.059 0.000 2.096 93 R HA -0.083 4.266 4.340 0.015 0.000 0.235 93 R C 2.263 178.756 176.300 0.321 0.000 1.127 93 R CA 1.391 57.518 56.100 0.045 0.000 0.968 93 R CB -0.186 30.047 30.300 -0.111 0.000 0.861 93 R HN 0.232 nan 8.270 nan 0.000 0.440 94 I N 0.514 121.368 120.570 0.473 0.000 2.202 94 I HA -0.289 3.890 4.170 0.015 0.000 0.242 94 I C 2.279 178.597 176.117 0.337 0.000 1.091 94 I CA 1.022 62.662 61.300 0.567 0.000 1.368 94 I CB -0.192 38.140 38.000 0.553 0.000 1.058 94 I HN 0.211 nan 8.210 nan 0.000 0.410 95 L N 0.576 121.885 121.223 0.143 0.000 2.042 95 L HA -0.269 4.080 4.340 0.015 0.000 0.210 95 L C 2.698 179.573 176.870 0.008 0.000 1.076 95 L CA 1.729 56.531 54.840 -0.064 0.000 0.749 95 L CB -0.514 41.473 42.059 -0.120 0.000 0.893 95 L HN 0.427 nan 8.230 nan 0.000 0.432 96 Q N -0.635 119.189 119.800 0.040 0.000 2.369 96 Q HA -0.068 4.281 4.340 0.015 0.000 0.206 96 Q C 1.665 177.706 176.000 0.068 0.000 0.963 96 Q CA 1.465 57.279 55.803 0.019 0.000 0.894 96 Q CB -0.275 28.449 28.738 -0.023 0.000 0.965 96 Q HN 0.356 nan 8.270 nan 0.000 0.475 97 A N 0.661 123.577 122.820 0.160 0.000 2.115 97 A HA 0.333 4.662 4.320 0.015 0.000 0.211 97 A C 0.848 178.656 177.584 0.373 0.000 1.169 97 A CA 0.279 52.424 52.037 0.180 0.000 0.787 97 A CB 0.058 19.099 19.000 0.068 0.000 0.858 97 A HN 0.327 nan 8.150 nan 0.000 0.474 98 V N -1.186 118.964 119.914 0.394 0.000 2.785 98 V HA 0.657 4.786 4.120 0.015 0.000 0.300 98 V C -0.558 175.710 176.094 0.290 0.000 1.062 98 V CA -0.743 61.828 62.300 0.452 0.000 1.029 98 V CB 1.263 33.346 31.823 0.433 0.000 1.024 98 V HN 0.329 nan 8.190 nan 0.000 0.477 99 N N 1.908 120.795 118.700 0.311 0.000 2.599 99 N HA 0.565 5.314 4.740 0.015 0.000 0.283 99 N C -1.810 173.686 175.510 -0.023 0.000 1.160 99 N CA -0.331 52.793 53.050 0.123 0.000 0.869 99 N CB 1.390 39.953 38.487 0.126 0.000 1.448 99 N HN 0.826 nan 8.380 nan 0.000 0.535 100 F N 3.990 123.761 119.950 -0.299 0.000 2.650 100 F HA 0.490 5.025 4.527 0.014 0.000 0.310 100 F C -1.820 173.772 175.800 -0.348 0.000 1.112 100 F CA -1.647 56.098 58.000 -0.424 0.000 0.986 100 F CB 2.037 40.625 39.000 -0.686 0.000 1.285 100 F HN 0.288 nan 8.300 nan 0.000 0.440 101 P HA -0.148 nan 4.420 nan 0.000 0.217 101 P C 0.571 177.505 177.300 -0.609 0.000 1.148 101 P CA 1.672 64.184 63.100 -0.981 0.000 0.828 101 P CB -0.014 30.674 31.700 -1.687 0.000 0.783 102 F N -1.687 118.246 119.950 -0.029 0.000 2.668 102 F HA 0.274 4.810 4.527 0.015 0.000 0.297 102 F C 0.772 176.666 175.800 0.156 0.000 1.124 102 F CA -0.510 57.550 58.000 0.100 0.000 1.353 102 F CB -0.724 38.376 39.000 0.166 0.000 0.992 102 F HN -0.202 nan 8.300 nan 0.000 0.524 103 L N 0.923 122.295 121.223 0.248 0.000 2.346 103 L HA 0.538 4.887 4.340 0.015 0.000 0.276 103 L C -0.034 176.918 176.870 0.137 0.000 1.006 103 L CA -1.530 53.452 54.840 0.237 0.000 0.817 103 L CB 1.992 44.195 42.059 0.240 0.000 1.272 103 L HN -0.148 nan 8.230 nan 0.000 0.421 104 V N 0.032 120.035 119.914 0.148 0.000 2.655 104 V HA 0.195 4.323 4.120 0.015 0.000 0.300 104 V C 0.081 176.187 176.094 0.020 0.000 1.044 104 V CA -0.508 61.852 62.300 0.100 0.000 1.095 104 V CB 0.122 32.028 31.823 0.138 0.000 0.952 104 V HN 0.700 nan 8.190 nan 0.000 0.485 105 K N 3.682 124.097 120.400 0.024 0.000 2.156 105 K HA 0.534 4.863 4.320 0.015 0.000 0.271 105 K C -0.657 175.926 176.600 -0.028 0.000 0.995 105 K CA -0.821 55.456 56.287 -0.017 0.000 0.890 105 K CB 1.712 34.205 32.500 -0.010 0.000 1.073 105 K HN 0.715 nan 8.250 nan 0.000 0.454 106 L N 3.796 124.977 121.223 -0.069 0.000 2.313 106 L HA 0.043 4.392 4.340 0.015 0.000 0.282 106 L C 0.857 177.633 176.870 -0.157 0.000 1.092 106 L CA 0.738 55.528 54.840 -0.083 0.000 0.831 106 L CB 0.492 42.505 42.059 -0.077 0.000 1.159 106 L HN 0.654 nan 8.230 nan 0.000 0.442 107 E N 4.543 124.592 120.200 -0.250 0.000 2.132 107 E HA 0.163 4.522 4.350 0.015 0.000 0.193 107 E C -0.444 175.626 176.600 -0.884 0.000 0.951 107 E CA 0.897 56.933 56.400 -0.606 0.000 0.843 107 E CB 0.211 29.433 29.700 -0.797 0.000 0.807 107 E HN 0.506 nan 8.360 nan 0.000 0.467 108 F N -0.060 119.862 119.950 -0.047 0.000 2.626 108 F HA 0.388 4.922 4.527 0.012 0.000 0.311 108 F C -0.203 175.650 175.800 0.089 0.000 1.088 108 F CA -1.082 56.965 58.000 0.079 0.000 0.949 108 F CB 2.001 41.141 39.000 0.232 0.000 1.322 108 F HN -0.265 nan 8.300 nan 0.000 0.461 109 S N 1.164 117.090 115.700 0.377 0.000 2.541 109 S HA 0.924 5.403 4.470 0.015 0.000 0.271 109 S C -1.312 173.552 174.600 0.440 0.000 1.133 109 S CA -0.745 57.588 58.200 0.223 0.000 0.876 109 S CB 2.183 65.365 63.200 -0.030 0.000 1.105 109 S HN 0.912 nan 8.310 nan 0.000 0.470 110 F N -1.128 119.037 119.950 0.358 0.000 2.858 110 F HA 0.834 5.375 4.527 0.023 0.000 0.319 110 F C -1.519 174.561 175.800 0.467 0.000 1.166 110 F CA -1.176 57.030 58.000 0.343 0.000 0.899 110 F CB 1.016 40.129 39.000 0.189 0.000 1.332 110 F HN 0.887 nan 8.300 nan 0.000 0.461 111 K N -0.179 120.541 120.400 0.533 0.000 2.509 111 K HA 0.762 5.090 4.320 0.015 0.000 0.266 111 K C -2.188 174.612 176.600 0.334 0.000 0.987 111 K CA -0.725 55.764 56.287 0.338 0.000 0.868 111 K CB 2.958 35.540 32.500 0.136 0.000 1.421 111 K HN 0.809 nan 8.250 nan 0.000 0.444 112 D N -0.113 120.447 120.400 0.265 0.000 2.846 112 D HA 0.237 4.886 4.640 0.015 0.000 0.273 112 D C 0.223 176.588 176.300 0.109 0.000 1.145 112 D CA -0.562 53.552 54.000 0.190 0.000 1.091 112 D CB -0.003 40.912 40.800 0.191 0.000 1.364 112 D HN 0.448 nan 8.370 nan 0.000 0.613 113 N N -0.674 118.079 118.700 0.090 0.000 2.104 113 N HA -0.091 4.658 4.740 0.015 0.000 0.190 113 N C 1.385 176.909 175.510 0.023 0.000 1.024 113 N CA 1.489 54.572 53.050 0.056 0.000 0.853 113 N CB -0.239 38.280 38.487 0.054 0.000 1.008 113 N HN 0.336 nan 8.380 nan 0.000 0.424 114 S N -0.415 115.295 115.700 0.017 0.000 2.502 114 S HA 0.215 4.694 4.470 0.015 0.000 0.228 114 S C 0.276 174.798 174.600 -0.129 0.000 1.061 114 S CA -0.155 58.025 58.200 -0.033 0.000 0.935 114 S CB 0.458 63.653 63.200 -0.009 0.000 0.809 114 S HN 0.290 nan 8.310 nan 0.000 0.510 115 N N 0.638 119.250 118.700 -0.146 0.000 2.312 115 N HA 0.494 5.243 4.740 0.015 0.000 0.296 115 N C -1.376 173.824 175.510 -0.517 0.000 1.193 115 N CA -0.444 52.362 53.050 -0.406 0.000 0.773 115 N CB 1.522 39.627 38.487 -0.637 0.000 1.435 115 N HN 0.068 nan 8.380 nan 0.000 0.484 116 L N 1.030 121.789 121.223 -0.774 0.000 2.334 116 L HA 0.522 4.871 4.340 0.015 0.000 0.275 116 L C -1.044 175.315 176.870 -0.850 0.000 1.036 116 L CA -0.715 53.630 54.840 -0.826 0.000 0.807 116 L CB 0.524 41.883 42.059 -1.166 0.000 1.231 116 L HN 0.410 nan 8.230 nan 0.000 0.438 117 Y N 1.956 121.994 120.300 -0.438 0.000 2.406 117 Y HA 0.592 5.154 4.550 0.018 0.000 0.340 117 Y C -0.257 175.428 175.900 -0.359 0.000 0.975 117 Y CA -0.663 57.099 58.100 -0.563 0.000 1.056 117 Y CB 2.077 39.774 38.460 -1.272 0.000 1.210 117 Y HN 0.405 nan 8.280 nan 0.000 0.448 118 M N 4.177 123.731 119.600 -0.077 0.000 2.142 118 M HA 0.520 5.009 4.480 0.015 0.000 0.299 118 M C -1.448 174.831 176.300 -0.035 0.000 0.960 118 M CA -0.818 54.478 55.300 -0.007 0.000 0.920 118 M CB 1.777 34.417 32.600 0.067 0.000 1.541 118 M HN 0.312 nan 8.290 nan 0.000 0.429 119 V N 5.404 125.309 119.914 -0.016 0.000 2.394 119 V HA 0.634 4.763 4.120 0.015 0.000 0.282 119 V C 0.038 176.118 176.094 -0.023 0.000 1.031 119 V CA -0.504 61.773 62.300 -0.038 0.000 0.881 119 V CB 1.392 33.170 31.823 -0.074 0.000 0.982 119 V HN 0.972 nan 8.190 nan 0.000 0.451 120 M N 1.801 121.430 119.600 0.048 0.000 2.716 120 M HA 0.694 5.183 4.480 0.015 0.000 0.278 120 M C -0.715 175.752 176.300 0.277 0.000 1.281 120 M CA -0.892 54.466 55.300 0.097 0.000 0.814 120 M CB 2.132 34.786 32.600 0.090 0.000 1.719 120 M HN 0.420 nan 8.290 nan 0.000 0.457 121 E N 1.440 121.790 120.200 0.250 0.000 2.465 121 E HA -0.010 4.349 4.350 0.015 0.000 0.260 121 E C -1.651 175.142 176.600 0.322 0.000 0.980 121 E CA 0.351 56.930 56.400 0.298 0.000 0.927 121 E CB 0.416 30.224 29.700 0.180 0.000 0.934 121 E HN 0.447 nan 8.360 nan 0.000 0.459 122 Y N 3.281 123.700 120.300 0.199 0.000 2.313 122 Y HA 0.255 4.814 4.550 0.015 0.000 0.332 122 Y C -0.672 175.333 175.900 0.176 0.000 1.071 122 Y CA -0.902 57.294 58.100 0.161 0.000 1.169 122 Y CB 0.790 39.328 38.460 0.131 0.000 1.192 122 Y HN 0.159 nan 8.280 nan 0.000 0.487 123 V N 9.770 129.464 119.914 -0.366 0.000 2.266 123 V HA 0.238 4.367 4.120 0.015 0.000 0.271 123 V C -1.804 174.034 176.094 -0.427 0.000 1.032 123 V CA -1.339 60.799 62.300 -0.271 0.000 0.806 123 V CB 1.008 32.847 31.823 0.026 0.000 1.052 123 V HN 0.741 nan 8.190 nan 0.000 0.449 124 P HA -0.084 nan 4.420 nan 0.000 0.220 124 P C 1.679 179.066 177.300 0.145 0.000 1.148 124 P CA 1.277 64.258 63.100 -0.197 0.000 0.803 124 P CB 0.339 32.057 31.700 0.030 0.000 0.782 125 G N -0.291 108.564 108.800 0.092 0.000 2.501 125 G HA2 0.090 4.058 3.960 0.015 0.000 0.220 125 G HA3 0.090 4.058 3.960 0.015 0.000 0.220 125 G C 0.937 175.925 174.900 0.146 0.000 1.114 125 G CA 0.694 45.880 45.100 0.143 0.000 0.757 125 G HN 0.663 nan 8.290 nan 0.000 0.559 126 G N -0.513 108.263 108.800 -0.040 0.000 2.693 126 G HA2 -0.190 3.779 3.960 0.015 0.000 0.226 126 G HA3 -0.190 3.779 3.960 0.015 0.000 0.226 126 G C -0.371 174.484 174.900 -0.076 0.000 1.354 126 G CA -0.199 44.627 45.100 -0.457 0.000 0.873 126 G HN 0.519 nan 8.290 nan 0.000 0.562 127 E N -0.189 119.931 120.200 -0.133 0.000 2.331 127 E HA 0.345 4.704 4.350 0.015 0.000 0.272 127 E C 1.662 178.368 176.600 0.177 0.000 1.036 127 E CA -0.197 56.247 56.400 0.073 0.000 0.864 127 E CB 1.166 30.929 29.700 0.105 0.000 1.035 127 E HN 0.545 nan 8.360 nan 0.000 0.408 128 M N 3.439 123.178 119.600 0.231 0.000 2.144 128 M HA -0.221 4.268 4.480 0.015 0.000 0.260 128 M C 1.752 178.214 176.300 0.269 0.000 1.067 128 M CA 1.665 57.137 55.300 0.287 0.000 1.095 128 M CB -0.139 32.538 32.600 0.129 0.000 1.365 128 M HN 0.725 nan 8.290 nan 0.000 0.406 129 F N 1.195 121.188 119.950 0.071 0.000 2.063 129 F HA -0.366 4.170 4.527 0.015 0.000 0.298 129 F C 2.632 178.421 175.800 -0.017 0.000 1.105 129 F CA 2.687 60.702 58.000 0.025 0.000 1.215 129 F CB -0.734 38.277 39.000 0.018 0.000 0.972 129 F HN 0.415 nan 8.300 nan 0.000 0.483 130 S N -0.734 114.976 115.700 0.017 0.000 2.368 130 S HA -0.247 4.232 4.470 0.015 0.000 0.225 130 S C 2.010 176.479 174.600 -0.217 0.000 1.030 130 S CA 1.417 59.522 58.200 -0.158 0.000 0.999 130 S CB -1.138 61.959 63.200 -0.171 0.000 0.844 130 S HN 0.584 nan 8.310 nan 0.000 0.459 131 H N 1.019 120.097 119.070 0.013 0.000 2.357 131 H HA 0.080 4.645 4.556 0.015 0.000 0.301 131 H C 2.254 177.555 175.328 -0.045 0.000 1.082 131 H CA 1.468 57.529 56.048 0.022 0.000 1.342 131 H CB -0.606 29.209 29.762 0.089 0.000 1.389 131 H HN 0.364 nan 8.280 nan 0.000 0.511 132 L N 1.374 122.595 121.223 -0.003 0.000 2.027 132 L HA -0.116 4.233 4.340 0.015 0.000 0.206 132 L C 2.400 179.033 176.870 -0.395 0.000 1.074 132 L CA 1.453 56.025 54.840 -0.446 0.000 0.745 132 L CB -0.300 41.425 42.059 -0.557 0.000 0.898 132 L HN -0.038 nan 8.230 nan 0.000 0.433 133 R N -0.437 119.819 120.500 -0.406 0.000 2.120 133 R HA -0.145 4.204 4.340 0.015 0.000 0.234 133 R C 2.384 178.555 176.300 -0.215 0.000 1.123 133 R CA 1.441 57.320 56.100 -0.368 0.000 0.975 133 R CB -0.645 29.352 30.300 -0.505 0.000 0.866 133 R HN 0.464 nan 8.270 nan 0.000 0.446 134 R N 0.643 121.048 120.500 -0.159 0.000 2.055 134 R HA 0.037 4.386 4.340 0.015 0.000 0.226 134 R C 2.311 178.571 176.300 -0.067 0.000 1.135 134 R CA 0.995 57.046 56.100 -0.081 0.000 0.959 134 R CB -0.145 30.137 30.300 -0.030 0.000 0.854 134 R HN 0.081 nan 8.270 nan 0.000 0.431 135 I N -0.235 120.295 120.570 -0.066 0.000 2.493 135 I HA -0.064 4.115 4.170 0.015 0.000 0.254 135 I C 1.719 177.779 176.117 -0.096 0.000 1.160 135 I CA 1.176 62.445 61.300 -0.052 0.000 1.445 135 I CB 0.017 38.012 38.000 -0.008 0.000 1.086 135 I HN 0.673 nan 8.210 nan 0.000 0.433 136 G N 1.409 110.112 108.800 -0.161 0.000 3.922 136 G HA2 -0.243 3.725 3.960 0.015 0.000 0.208 136 G HA3 -0.243 3.725 3.960 0.015 0.000 0.208 136 G C 0.477 175.237 174.900 -0.233 0.000 1.491 136 G CA 0.080 45.085 45.100 -0.159 0.000 1.017 136 G HN 0.480 nan 8.290 nan 0.000 0.603 137 R N -0.774 119.579 120.500 -0.244 0.000 2.710 137 R HA 0.717 5.065 4.340 0.015 0.000 0.270 137 R C -1.349 174.807 176.300 -0.239 0.000 1.021 137 R CA -0.999 54.904 56.100 -0.327 0.000 0.889 137 R CB 0.725 30.920 30.300 -0.175 0.000 1.243 137 R HN 0.259 nan 8.270 nan 0.000 0.464 138 F N 1.000 120.841 119.950 -0.182 0.000 2.397 138 F HA 0.391 4.926 4.527 0.015 0.000 0.331 138 F C 1.020 176.737 175.800 -0.138 0.000 1.090 138 F CA -1.022 56.817 58.000 -0.268 0.000 1.065 138 F CB 1.689 40.408 39.000 -0.469 0.000 1.184 138 F HN 0.722 nan 8.300 nan 0.000 0.499 139 S N 0.698 116.469 115.700 0.117 0.000 2.580 139 S HA 0.083 4.562 4.470 0.015 0.000 0.266 139 S C 0.914 175.556 174.600 0.070 0.000 1.354 139 S CA -0.515 57.717 58.200 0.054 0.000 1.008 139 S CB 0.616 63.832 63.200 0.026 0.000 0.898 139 S HN 0.697 nan 8.310 nan 0.000 0.555 140 E N 1.277 121.500 120.200 0.038 0.000 2.077 140 E HA -0.089 4.269 4.350 0.015 0.000 0.193 140 E C -0.783 175.785 176.600 -0.053 0.000 0.989 140 E CA 1.239 57.693 56.400 0.089 0.000 0.800 140 E CB -1.324 28.457 29.700 0.134 0.000 0.746 140 E HN 0.595 nan 8.360 nan 0.000 0.452 141 P HA -0.176 nan 4.420 nan 0.000 0.216 141 P C 1.098 178.295 177.300 -0.173 0.000 1.150 141 P CA 1.332 64.296 63.100 -0.226 0.000 0.837 141 P CB -0.064 31.516 31.700 -0.200 0.000 0.786 142 H N -0.532 118.398 119.070 -0.233 0.000 2.326 142 H HA -0.048 4.517 4.556 0.015 0.000 0.301 142 H C 1.925 177.063 175.328 -0.316 0.000 1.081 142 H CA 1.286 57.122 56.048 -0.353 0.000 1.334 142 H CB -0.210 29.352 29.762 -0.334 0.000 1.385 142 H HN -0.020 nan 8.280 nan 0.000 0.504 143 A N 1.069 123.964 122.820 0.126 0.000 1.933 143 A HA -0.202 4.127 4.320 0.015 0.000 0.218 143 A C 2.363 180.108 177.584 0.268 0.000 1.175 143 A CA 1.610 53.805 52.037 0.264 0.000 0.628 143 A CB -0.655 18.534 19.000 0.314 0.000 0.814 143 A HN 0.501 nan 8.150 nan 0.000 0.444 144 R N -1.693 118.842 120.500 0.058 0.000 2.092 144 R HA -0.146 4.203 4.340 0.015 0.000 0.231 144 R C 1.939 178.221 176.300 -0.030 0.000 1.119 144 R CA 1.680 57.656 56.100 -0.207 0.000 0.970 144 R CB -0.438 29.308 30.300 -0.924 0.000 0.864 144 R HN 0.496 nan 8.270 nan 0.000 0.440 145 F N 0.534 120.331 119.950 -0.256 0.000 2.095 145 F HA -0.252 4.284 4.527 0.015 0.000 0.298 145 F C 1.407 177.106 175.800 -0.167 0.000 1.104 145 F CA 1.535 59.346 58.000 -0.315 0.000 1.232 145 F CB -0.379 38.308 39.000 -0.522 0.000 0.987 145 F HN 0.005 nan 8.300 nan 0.000 0.475 146 Y N 0.336 120.589 120.300 -0.077 0.000 2.220 146 Y HA 0.047 4.606 4.550 0.015 0.000 0.291 146 Y C 2.650 178.510 175.900 -0.066 0.000 1.129 146 Y CA 0.527 58.540 58.100 -0.144 0.000 1.161 146 Y CB -1.667 36.831 38.460 0.064 0.000 0.997 146 Y HN 0.153 nan 8.280 nan 0.000 0.522 147 A N 0.340 123.335 122.820 0.292 0.000 1.908 147 A HA -0.169 4.159 4.320 0.015 0.000 0.218 147 A C 2.519 180.292 177.584 0.316 0.000 1.181 147 A CA 2.140 54.407 52.037 0.383 0.000 0.627 147 A CB -1.234 18.169 19.000 0.671 0.000 0.818 147 A HN 0.385 nan 8.150 nan 0.000 0.445 148 A N -0.810 122.154 122.820 0.241 0.000 1.978 148 A HA -0.224 4.105 4.320 0.015 0.000 0.220 148 A C 2.102 179.762 177.584 0.127 0.000 1.170 148 A CA 1.716 53.828 52.037 0.126 0.000 0.636 148 A CB -0.519 18.309 19.000 -0.287 0.000 0.810 148 A HN 0.694 nan 8.150 nan 0.000 0.448 149 Q N -0.816 118.882 119.800 -0.170 0.000 2.123 149 Q HA -0.048 4.301 4.340 0.015 0.000 0.199 149 Q C 1.853 177.774 176.000 -0.132 0.000 0.966 149 Q CA 0.962 56.517 55.803 -0.412 0.000 0.845 149 Q CB -0.162 28.020 28.738 -0.926 0.000 0.907 149 Q HN 0.585 nan 8.270 nan 0.000 0.439 150 I N 0.090 120.587 120.570 -0.121 0.000 2.353 150 I HA -0.172 4.007 4.170 0.015 0.000 0.248 150 I C 2.256 178.210 176.117 -0.271 0.000 1.119 150 I CA 0.938 62.069 61.300 -0.282 0.000 1.417 150 I CB -1.028 36.782 38.000 -0.318 0.000 1.078 150 I HN 0.036 nan 8.210 nan 0.000 0.421 151 V N 1.049 120.997 119.914 0.056 0.000 2.343 151 V HA -0.245 3.884 4.120 0.015 0.000 0.247 151 V C 2.602 178.824 176.094 0.215 0.000 1.051 151 V CA 1.496 63.944 62.300 0.246 0.000 1.036 151 V CB -0.514 31.426 31.823 0.194 0.000 0.654 151 V HN 0.318 nan 8.190 nan 0.000 0.451 152 L N -0.456 120.920 121.223 0.254 0.000 2.093 152 L HA -0.143 4.206 4.340 0.015 0.000 0.208 152 L C 2.591 179.601 176.870 0.233 0.000 1.085 152 L CA 1.748 56.796 54.840 0.348 0.000 0.755 152 L CB -0.824 41.627 42.059 0.653 0.000 0.904 152 L HN 0.374 nan 8.230 nan 0.000 0.435 153 T N -0.487 114.184 114.554 0.195 0.000 2.777 153 T HA -0.112 4.247 4.350 0.015 0.000 0.266 153 T C 1.669 176.337 174.700 -0.053 0.000 1.040 153 T CA 1.059 63.134 62.100 -0.041 0.000 1.141 153 T CB -0.210 68.706 68.868 0.080 0.000 0.868 153 T HN 0.056 nan 8.240 nan 0.000 0.444 154 F N 1.666 121.463 119.950 -0.254 0.000 2.186 154 F HA 0.053 4.588 4.527 0.014 0.000 0.299 154 F C 2.462 177.950 175.800 -0.520 0.000 1.090 154 F CA 0.243 57.869 58.000 -0.623 0.000 1.307 154 F CB -0.953 37.389 39.000 -1.097 0.000 1.019 154 F HN 0.288 nan 8.300 nan 0.000 0.489 155 E N -0.690 119.550 120.200 0.067 0.000 2.085 155 E HA -0.299 4.060 4.350 0.015 0.000 0.194 155 E C 2.275 178.889 176.600 0.023 0.000 0.994 155 E CA 1.405 57.871 56.400 0.111 0.000 0.801 155 E CB -0.445 29.333 29.700 0.129 0.000 0.743 155 E HN 0.460 nan 8.360 nan 0.000 0.453 156 Y N 0.948 121.124 120.300 -0.208 0.000 2.133 156 Y HA -0.161 4.398 4.550 0.014 0.000 0.287 156 Y C 1.957 177.725 175.900 -0.220 0.000 1.134 156 Y CA 1.655 59.581 58.100 -0.289 0.000 1.133 156 Y CB -0.293 37.662 38.460 -0.842 0.000 0.987 156 Y HN -0.001 nan 8.280 nan 0.000 0.502 157 L N -0.558 120.541 121.223 -0.207 0.000 2.046 157 L HA -0.263 4.086 4.340 0.015 0.000 0.208 157 L C 2.485 179.255 176.870 -0.167 0.000 1.077 157 L CA 1.823 56.538 54.840 -0.208 0.000 0.747 157 L CB -0.834 41.243 42.059 0.031 0.000 0.896 157 L HN 0.386 nan 8.230 nan 0.000 0.432 158 H N -0.897 118.048 119.070 -0.209 0.000 2.421 158 H HA -0.128 4.437 4.556 0.014 0.000 0.298 158 H C 2.535 177.749 175.328 -0.190 0.000 1.087 158 H CA 1.124 57.067 56.048 -0.175 0.000 1.330 158 H CB 0.150 29.871 29.762 -0.069 0.000 1.388 158 H HN 0.427 nan 8.280 nan 0.000 0.526 159 S N 1.003 116.648 115.700 -0.091 0.000 2.447 159 S HA -0.080 4.399 4.470 0.015 0.000 0.233 159 S C 1.702 176.130 174.600 -0.286 0.000 1.006 159 S CA 0.714 58.818 58.200 -0.159 0.000 0.957 159 S CB -0.372 62.738 63.200 -0.149 0.000 0.773 159 S HN 0.325 nan 8.310 nan 0.000 0.507 160 L N 1.295 122.241 121.223 -0.461 0.000 2.629 160 L HA 0.249 4.598 4.340 0.015 0.000 0.230 160 L C -0.182 176.386 176.870 -0.504 0.000 1.151 160 L CA -0.035 54.413 54.840 -0.653 0.000 0.924 160 L CB -0.593 40.743 42.059 -1.206 0.000 1.137 160 L HN 0.143 nan 8.230 nan 0.000 0.457 161 D N 0.577 120.793 120.400 -0.307 0.000 2.870 161 D HA -0.168 4.481 4.640 0.015 0.000 0.228 161 D C -0.092 176.078 176.300 -0.217 0.000 1.147 161 D CA 0.814 54.679 54.000 -0.226 0.000 0.757 161 D CB -1.224 39.467 40.800 -0.182 0.000 1.091 161 D HN 0.308 nan 8.370 nan 0.000 0.429 162 L N 0.780 121.873 121.223 -0.217 0.000 2.309 162 L HA 0.512 4.861 4.340 0.015 0.000 0.282 162 L C 0.898 177.732 176.870 -0.059 0.000 1.036 162 L CA -0.728 54.041 54.840 -0.119 0.000 0.806 162 L CB 1.423 43.420 42.059 -0.103 0.000 1.220 162 L HN -0.101 nan 8.230 nan 0.000 0.429 163 I N 1.438 121.979 120.570 -0.049 0.000 2.412 163 I HA 0.144 4.323 4.170 0.015 0.000 0.296 163 I C 0.093 176.224 176.117 0.023 0.000 0.987 163 I CA -0.632 60.630 61.300 -0.063 0.000 1.180 163 I CB 1.597 39.549 38.000 -0.079 0.000 1.340 163 I HN 0.603 nan 8.210 nan 0.000 0.455 164 Y N 5.994 126.198 120.300 -0.161 0.000 2.230 164 Y HA 0.062 4.620 4.550 0.014 0.000 0.294 164 Y C 1.354 177.220 175.900 -0.057 0.000 1.120 164 Y CA 0.919 58.925 58.100 -0.157 0.000 1.129 164 Y CB 0.228 38.612 38.460 -0.127 0.000 1.040 164 Y HN 0.566 nan 8.280 nan 0.000 0.519 165 R N 0.198 120.613 120.500 -0.142 0.000 3.878 165 R HA -0.231 4.117 4.340 0.015 0.000 0.330 165 R C -0.745 175.474 176.300 -0.135 0.000 1.186 165 R CA 1.021 57.052 56.100 -0.114 0.000 0.885 165 R CB -2.245 28.024 30.300 -0.052 0.000 1.377 165 R HN 0.392 nan 8.270 nan 0.000 0.523 166 D N 0.018 120.177 120.400 -0.400 0.000 3.118 166 D HA 0.153 4.801 4.640 0.015 0.000 0.352 166 D C -0.982 175.275 176.300 -0.073 0.000 1.498 166 D CA -0.432 53.413 54.000 -0.258 0.000 0.759 166 D CB 0.412 40.977 40.800 -0.392 0.000 1.251 166 D HN 0.063 nan 8.370 nan 0.000 0.504 167 L N 2.192 123.543 121.223 0.213 0.000 2.410 167 L HA 0.359 4.708 4.340 0.015 0.000 0.273 167 L C -0.099 176.681 176.870 -0.150 0.000 1.144 167 L CA 0.872 55.906 54.840 0.323 0.000 0.863 167 L CB -0.092 42.273 42.059 0.509 0.000 1.140 167 L HN 0.198 nan 8.230 nan 0.000 0.463 168 K N 2.608 122.897 120.400 -0.185 0.000 2.703 168 K HA 0.346 4.675 4.320 0.015 0.000 0.285 168 K C -2.839 173.729 176.600 -0.053 0.000 1.014 168 K CA -1.340 54.664 56.287 -0.471 0.000 0.858 168 K CB 0.422 32.514 32.500 -0.679 0.000 1.467 168 K HN 0.026 nan 8.250 nan 0.000 0.383 169 P HA -0.176 nan 4.420 nan 0.000 0.217 169 P C 0.423 177.843 177.300 0.199 0.000 1.148 169 P CA 1.423 64.642 63.100 0.199 0.000 0.828 169 P CB 0.148 32.036 31.700 0.314 0.000 0.783 170 E N -0.869 119.403 120.200 0.120 0.000 2.160 170 E HA -0.150 4.209 4.350 0.015 0.000 0.195 170 E C 1.209 177.839 176.600 0.050 0.000 0.991 170 E CA 1.003 57.402 56.400 -0.002 0.000 0.810 170 E CB -0.631 28.948 29.700 -0.202 0.000 0.742 170 E HN 0.248 nan 8.360 nan 0.000 0.466 171 N N -0.243 118.497 118.700 0.067 0.000 2.230 171 N HA 0.118 4.867 4.740 0.015 0.000 0.202 171 N C -0.741 174.858 175.510 0.147 0.000 1.119 171 N CA 0.182 53.306 53.050 0.123 0.000 0.851 171 N CB 0.581 39.163 38.487 0.159 0.000 0.990 171 N HN 0.100 nan 8.380 nan 0.000 0.497 172 L N 1.561 122.851 121.223 0.112 0.000 2.318 172 L HA 0.459 4.808 4.340 0.015 0.000 0.277 172 L C -0.305 176.616 176.870 0.086 0.000 1.008 172 L CA -0.487 54.399 54.840 0.076 0.000 0.846 172 L CB 1.404 43.470 42.059 0.013 0.000 1.220 172 L HN -0.236 nan 8.230 nan 0.000 0.423 173 L N 3.941 125.231 121.223 0.111 0.000 2.357 173 L HA 0.495 4.843 4.340 0.015 0.000 0.273 173 L C -0.248 176.683 176.870 0.101 0.000 1.080 173 L CA -0.794 54.123 54.840 0.128 0.000 0.803 173 L CB 1.524 43.681 42.059 0.163 0.000 1.174 173 L HN 0.379 nan 8.230 nan 0.000 0.443 174 I N 1.636 122.280 120.570 0.123 0.000 2.339 174 I HA 0.210 4.389 4.170 0.015 0.000 0.290 174 I C -0.124 176.053 176.117 0.100 0.000 0.994 174 I CA -0.695 60.672 61.300 0.112 0.000 1.191 174 I CB 0.981 39.058 38.000 0.129 0.000 1.343 174 I HN 0.584 nan 8.210 nan 0.000 0.458 175 D N 4.827 125.291 120.400 0.106 0.000 2.478 175 D HA 0.130 4.779 4.640 0.015 0.000 0.269 175 D C 0.649 176.963 176.300 0.023 0.000 1.232 175 D CA -0.350 53.692 54.000 0.070 0.000 1.059 175 D CB 0.661 41.514 40.800 0.088 0.000 1.104 175 D HN 0.448 nan 8.370 nan 0.000 0.566 176 Q N -1.427 118.354 119.800 -0.031 0.000 2.291 176 Q HA -0.174 4.175 4.340 0.015 0.000 0.206 176 Q C 1.590 177.532 176.000 -0.095 0.000 0.976 176 Q CA 1.085 56.816 55.803 -0.121 0.000 0.875 176 Q CB -0.057 28.515 28.738 -0.277 0.000 0.927 176 Q HN 0.554 nan 8.270 nan 0.000 0.450 177 Q N -1.038 118.763 119.800 0.001 0.000 2.360 177 Q HA 0.048 4.396 4.340 0.015 0.000 0.202 177 Q C 0.492 176.591 176.000 0.165 0.000 0.915 177 Q CA 0.441 56.294 55.803 0.083 0.000 0.943 177 Q CB 0.539 29.363 28.738 0.143 0.000 1.064 177 Q HN 0.509 nan 8.270 nan 0.000 0.511 178 G N 0.216 109.074 108.800 0.097 0.000 2.176 178 G HA2 -0.291 3.678 3.960 0.015 0.000 0.253 178 G HA3 -0.291 3.678 3.960 0.015 0.000 0.253 178 G C -0.377 174.678 174.900 0.258 0.000 0.979 178 G CA 0.149 45.294 45.100 0.074 0.000 0.641 178 G HN 0.328 nan 8.290 nan 0.000 0.530 179 Y N 0.180 120.613 120.300 0.222 0.000 2.354 179 Y HA 0.628 5.187 4.550 0.015 0.000 0.322 179 Y C 1.237 177.217 175.900 0.132 0.000 1.253 179 Y CA -1.180 57.051 58.100 0.218 0.000 1.272 179 Y CB 0.632 39.209 38.460 0.196 0.000 1.255 179 Y HN 0.023 nan 8.280 nan 0.000 0.500 180 I N 2.652 123.328 120.570 0.177 0.000 2.529 180 I HA 0.066 4.245 4.170 0.015 0.000 0.284 180 I C -0.289 175.951 176.117 0.206 0.000 1.082 180 I CA -0.423 60.922 61.300 0.075 0.000 1.406 180 I CB 0.634 38.586 38.000 -0.081 0.000 1.405 180 I HN 0.470 nan 8.210 nan 0.000 0.548 181 Q N 5.448 125.346 119.800 0.163 0.000 2.347 181 Q HA 0.342 4.691 4.340 0.015 0.000 0.265 181 Q C -0.808 175.298 176.000 0.177 0.000 1.024 181 Q CA -0.663 55.254 55.803 0.191 0.000 0.731 181 Q CB 2.385 31.221 28.738 0.164 0.000 1.245 181 Q HN 0.330 nan 8.270 nan 0.000 0.472 182 V N 2.518 122.550 119.914 0.197 0.000 2.572 182 V HA 0.245 4.374 4.120 0.015 0.000 0.291 182 V C 0.729 177.020 176.094 0.328 0.000 1.039 182 V CA 0.471 62.878 62.300 0.178 0.000 1.055 182 V CB 1.230 33.083 31.823 0.051 0.000 0.969 182 V HN 0.693 nan 8.190 nan 0.000 0.482 183 T N 2.463 117.218 114.554 0.334 0.000 2.773 183 T HA 0.436 4.795 4.350 0.015 0.000 0.278 183 T C -0.546 174.433 174.700 0.466 0.000 1.011 183 T CA -0.195 62.140 62.100 0.393 0.000 1.014 183 T CB 1.208 70.234 68.868 0.264 0.000 1.293 183 T HN 0.899 nan 8.240 nan 0.000 0.554 184 D N 0.409 121.040 120.400 0.385 0.000 3.278 184 D HA -0.161 4.488 4.640 0.015 0.000 0.233 184 D C -0.564 175.920 176.300 0.305 0.000 1.149 184 D CA 0.406 54.559 54.000 0.255 0.000 0.957 184 D CB -1.257 39.590 40.800 0.078 0.000 0.913 184 D HN 0.389 nan 8.370 nan 0.000 0.409 185 F N 0.764 120.808 119.950 0.157 0.000 2.701 185 F HA 0.364 4.901 4.527 0.017 0.000 0.295 185 F C 2.203 178.039 175.800 0.059 0.000 1.165 185 F CA 0.293 58.402 58.000 0.182 0.000 1.399 185 F CB 0.196 39.343 39.000 0.245 0.000 0.996 185 F HN 0.372 nan 8.300 nan 0.000 0.513 186 G N -0.348 108.459 108.800 0.011 0.000 2.422 186 G HA2 -0.253 3.716 3.960 0.015 0.000 0.218 186 G HA3 -0.253 3.716 3.960 0.015 0.000 0.218 186 G C 1.151 175.983 174.900 -0.112 0.000 1.146 186 G CA 0.691 45.734 45.100 -0.095 0.000 0.769 186 G HN 0.276 nan 8.290 nan 0.000 0.547 187 F N 1.243 121.095 119.950 -0.163 0.000 2.653 187 F HA 0.599 5.135 4.527 0.015 0.000 0.304 187 F C 1.391 177.086 175.800 -0.175 0.000 1.092 187 F CA -1.411 56.400 58.000 -0.315 0.000 1.279 187 F CB -0.352 38.444 39.000 -0.341 0.000 1.044 187 F HN 0.134 nan 8.300 nan 0.000 0.564 188 A N 1.399 124.272 122.820 0.088 0.000 2.477 188 A HA 0.396 4.725 4.320 0.015 0.000 0.246 188 A C 0.364 178.076 177.584 0.213 0.000 1.078 188 A CA 0.081 52.201 52.037 0.139 0.000 0.770 188 A CB 0.178 19.343 19.000 0.274 0.000 1.011 188 A HN 0.310 nan 8.150 nan 0.000 0.494 189 K N 1.419 121.919 120.400 0.168 0.000 2.525 189 K HA 0.394 4.723 4.320 0.015 0.000 0.254 189 K C -0.698 175.968 176.600 0.110 0.000 0.934 189 K CA -0.710 55.683 56.287 0.177 0.000 0.802 189 K CB 1.647 34.236 32.500 0.150 0.000 1.295 189 K HN 0.763 nan 8.250 nan 0.000 0.433 190 R N 2.901 123.482 120.500 0.136 0.000 2.248 190 R HA 0.311 4.660 4.340 0.015 0.000 0.328 190 R C -1.383 174.935 176.300 0.030 0.000 1.067 190 R CA -0.190 55.927 56.100 0.028 0.000 0.924 190 R CB 0.610 30.909 30.300 -0.002 0.000 1.013 190 R HN 0.247 nan 8.270 nan 0.000 0.454 191 V N 5.747 125.638 119.914 -0.038 0.000 2.488 191 V HA 0.249 4.378 4.120 0.015 0.000 0.293 191 V C -0.743 175.306 176.094 -0.075 0.000 1.027 191 V CA -0.899 61.374 62.300 -0.046 0.000 0.862 191 V CB 1.801 33.574 31.823 -0.084 0.000 1.008 191 V HN 0.744 nan 8.190 nan 0.000 0.428 192 K N 3.641 124.014 120.400 -0.045 0.000 2.234 192 K HA 0.699 5.028 4.320 0.015 0.000 0.277 192 K C 0.848 177.423 176.600 -0.042 0.000 1.038 192 K CA 0.462 56.719 56.287 -0.049 0.000 0.888 192 K CB 1.559 34.044 32.500 -0.025 0.000 1.091 192 K HN 1.041 nan 8.250 nan 0.000 0.467 193 G N 3.026 111.789 108.800 -0.063 0.000 2.520 193 G HA2 -0.280 3.689 3.960 0.015 0.000 0.248 193 G HA3 -0.280 3.689 3.960 0.015 0.000 0.248 193 G C -0.658 174.167 174.900 -0.125 0.000 1.161 193 G CA -0.633 44.427 45.100 -0.065 0.000 0.946 193 G HN 0.579 nan 8.290 nan 0.000 0.565 194 R N -0.263 120.156 120.500 -0.135 0.000 2.720 194 R HA 0.754 5.103 4.340 0.015 0.000 0.272 194 R C -0.270 175.830 176.300 -0.332 0.000 0.991 194 R CA 0.036 55.925 56.100 -0.352 0.000 1.010 194 R CB 1.842 31.803 30.300 -0.565 0.000 1.141 194 R HN 0.663 nan 8.270 nan 0.000 0.494 195 T N -0.194 113.953 114.554 -0.679 0.000 2.864 195 T HA 0.503 4.862 4.350 0.015 0.000 0.299 195 T C -1.468 172.722 174.700 -0.850 0.000 1.166 195 T CA -0.567 61.246 62.100 -0.478 0.000 1.007 195 T CB 0.999 69.629 68.868 -0.396 0.000 1.219 195 T HN 0.410 nan 8.240 nan 0.000 0.506 199 C N 1.496 120.647 119.300 -0.248 0.000 3.285 199 C HA 1.077 5.546 4.460 0.015 0.000 0.325 199 C C 0.420 175.130 174.990 -0.468 0.000 1.304 199 C CA -0.101 58.606 59.018 -0.518 0.000 1.319 199 C CB 1.129 28.246 27.740 -1.038 0.000 1.640 199 C HN 2.419 nan 8.230 nan 0.000 0.477 200 G N 0.853 109.437 108.800 -0.359 0.000 2.373 200 G HA2 0.396 4.364 3.960 0.015 0.000 0.634 200 G HA3 0.396 4.364 3.960 0.015 0.000 0.634 200 G C -0.867 174.133 174.900 0.166 0.000 1.267 200 G CA -0.202 44.933 45.100 0.058 0.000 1.008 200 G HN 1.349 nan 8.290 nan 0.000 0.497 201 T N 2.761 117.439 114.554 0.206 0.000 2.767 201 T HA 0.555 4.913 4.350 0.015 0.000 0.284 201 T C -1.184 173.696 174.700 0.299 0.000 0.973 201 T CA -0.608 61.634 62.100 0.238 0.000 0.996 201 T CB 1.962 70.961 68.868 0.219 0.000 0.927 201 T HN 0.297 nan 8.240 nan 0.000 0.456 202 P HA -0.180 nan 4.420 nan 0.000 0.217 202 P C 1.239 178.744 177.300 0.342 0.000 1.158 202 P CA 1.222 64.532 63.100 0.351 0.000 0.887 202 P CB 0.245 32.077 31.700 0.219 0.000 0.792 203 E N -2.467 117.937 120.200 0.341 0.000 2.209 203 E HA -0.176 4.183 4.350 0.015 0.000 0.196 203 E C 1.317 178.053 176.600 0.227 0.000 0.993 203 E CA 1.161 57.745 56.400 0.306 0.000 0.819 203 E CB -0.668 29.220 29.700 0.313 0.000 0.745 203 E HN 0.472 nan 8.360 nan 0.000 0.477 204 Y N -0.637 119.844 120.300 0.302 0.000 2.467 204 Y HA 0.255 4.815 4.550 0.016 0.000 0.250 204 Y C 0.180 176.273 175.900 0.322 0.000 1.155 204 Y CA -0.325 57.976 58.100 0.334 0.000 1.249 204 Y CB 0.443 39.059 38.460 0.260 0.000 1.146 204 Y HN -0.116 nan 8.280 nan 0.000 0.524 205 L N 1.179 122.578 121.223 0.292 0.000 2.410 205 L HA 0.262 4.611 4.340 0.015 0.000 0.273 205 L C 0.762 177.494 176.870 -0.229 0.000 1.144 205 L CA -0.601 54.250 54.840 0.017 0.000 0.863 205 L CB 0.376 42.391 42.059 -0.073 0.000 1.140 205 L HN 0.108 nan 8.230 nan 0.000 0.463 206 A N 6.114 128.611 122.820 -0.539 0.000 2.425 206 A HA 0.270 4.599 4.320 0.015 0.000 0.242 206 A C -1.506 175.522 177.584 -0.928 0.000 1.077 206 A CA -1.029 50.268 52.037 -1.233 0.000 0.781 206 A CB -0.021 18.499 19.000 -0.800 0.000 1.020 206 A HN 0.612 nan 8.150 nan 0.000 0.494 207 P HA -0.168 nan 4.420 nan 0.000 0.216 207 P C 0.861 177.892 177.300 -0.448 0.000 1.153 207 P CA 1.692 64.410 63.100 -0.637 0.000 0.858 207 P CB 0.100 31.457 31.700 -0.572 0.000 0.789 208 E N -0.465 119.483 120.200 -0.420 0.000 2.097 208 E HA -0.187 4.172 4.350 0.015 0.000 0.196 208 E C 1.968 178.393 176.600 -0.293 0.000 1.000 208 E CA 1.171 57.399 56.400 -0.287 0.000 0.804 208 E CB -1.053 28.514 29.700 -0.220 0.000 0.740 208 E HN 0.285 nan 8.360 nan 0.000 0.454 209 I N 0.396 120.690 120.570 -0.460 0.000 2.179 209 I HA -0.244 3.935 4.170 0.015 0.000 0.242 209 I C 2.219 178.129 176.117 -0.344 0.000 1.088 209 I CA 1.050 62.062 61.300 -0.480 0.000 1.357 209 I CB -0.268 37.318 38.000 -0.689 0.000 1.051 209 I HN 0.080 nan 8.210 nan 0.000 0.409 210 I N 0.437 120.760 120.570 -0.411 0.000 2.286 210 I HA -0.263 3.916 4.170 0.015 0.000 0.248 210 I C 2.104 178.051 176.117 -0.283 0.000 1.115 210 I CA 1.436 62.471 61.300 -0.443 0.000 1.392 210 I CB -0.219 37.474 38.000 -0.511 0.000 1.065 210 I HN 0.202 nan 8.210 nan 0.000 0.418 211 L N 0.072 121.160 121.223 -0.225 0.000 2.610 211 L HA 0.043 4.392 4.340 0.015 0.000 0.232 211 L C 0.813 177.635 176.870 -0.081 0.000 1.149 211 L CA 0.067 54.823 54.840 -0.140 0.000 0.872 211 L CB -0.327 41.653 42.059 -0.132 0.000 0.992 211 L HN 0.165 nan 8.230 nan 0.000 0.447 212 S N 0.213 115.868 115.700 -0.074 0.000 3.706 212 S HA -0.218 4.261 4.470 0.015 0.000 0.363 212 S C 1.186 175.834 174.600 0.079 0.000 0.999 212 S CA 1.308 59.519 58.200 0.018 0.000 1.143 212 S CB -1.143 62.073 63.200 0.027 0.000 0.902 212 S HN 0.765 nan 8.310 nan 0.000 0.476 213 K N 0.477 120.878 120.400 0.002 0.000 2.391 213 K HA 0.496 4.825 4.320 0.015 0.000 0.197 213 K C 0.765 177.279 176.600 -0.143 0.000 1.087 213 K CA 0.235 56.529 56.287 0.013 0.000 1.012 213 K CB 0.721 33.201 32.500 -0.033 0.000 0.925 213 K HN 1.005 nan 8.250 nan 0.000 0.547 214 G N 1.297 109.779 108.800 -0.529 0.000 3.226 214 G HA2 -0.022 3.947 3.960 0.015 0.000 0.685 214 G HA3 -0.022 3.947 3.960 0.015 0.000 0.685 214 G C -1.059 173.464 174.900 -0.628 0.000 1.207 214 G CA -0.517 43.825 45.100 -1.263 0.000 0.877 214 G HN 0.391 nan 8.290 nan 0.000 0.585 215 Y N 0.582 120.486 120.300 -0.659 0.000 2.638 215 Y HA 0.878 5.437 4.550 0.015 0.000 0.339 215 Y C -0.090 175.616 175.900 -0.323 0.000 1.084 215 Y CA -0.962 56.903 58.100 -0.392 0.000 1.068 215 Y CB 1.225 39.496 38.460 -0.315 0.000 1.294 215 Y HN 0.964 nan 8.280 nan 0.000 0.480 216 N N -1.069 117.612 118.700 -0.031 0.000 3.439 216 N HA 0.321 5.069 4.740 0.015 0.000 0.343 216 N C 0.127 175.594 175.510 -0.071 0.000 1.597 216 N CA -0.903 52.083 53.050 -0.106 0.000 0.733 216 N CB 0.408 38.820 38.487 -0.124 0.000 1.973 216 N HN 0.444 nan 8.380 nan 0.000 0.646 217 K N -0.336 119.938 120.400 -0.210 0.000 2.173 217 K HA -0.121 4.208 4.320 0.015 0.000 0.207 217 K C 1.684 178.159 176.600 -0.209 0.000 1.046 217 K CA 1.587 57.608 56.287 -0.444 0.000 0.929 217 K CB -1.045 31.013 32.500 -0.736 0.000 0.720 217 K HN 0.650 nan 8.250 nan 0.000 0.453 218 A N 1.633 124.468 122.820 0.025 0.000 2.024 218 A HA -0.139 4.190 4.320 0.015 0.000 0.220 218 A C 2.404 180.113 177.584 0.208 0.000 1.164 218 A CA 1.795 53.973 52.037 0.234 0.000 0.643 218 A CB -0.820 18.296 19.000 0.194 0.000 0.806 218 A HN 0.213 nan 8.150 nan 0.000 0.451 219 V N -2.275 117.675 119.914 0.059 0.000 2.626 219 V HA -0.189 3.940 4.120 0.015 0.000 0.252 219 V C 1.653 177.809 176.094 0.103 0.000 1.067 219 V CA 2.314 64.632 62.300 0.030 0.000 1.081 219 V CB -0.787 30.930 31.823 -0.177 0.000 0.686 219 V HN 0.358 nan 8.190 nan 0.000 0.468 220 D N 0.072 120.430 120.400 -0.070 0.000 2.117 220 D HA -0.108 4.541 4.640 0.015 0.000 0.198 220 D C 1.796 178.105 176.300 0.016 0.000 0.982 220 D CA 1.780 55.617 54.000 -0.272 0.000 0.828 220 D CB -0.339 39.869 40.800 -0.987 0.000 0.967 220 D HN 0.726 nan 8.370 nan 0.000 0.464 221 W N 0.440 121.915 121.300 0.292 0.000 2.418 221 W HA -0.063 4.607 4.660 0.016 0.000 0.292 221 W C 2.363 179.097 176.519 0.359 0.000 1.213 221 W CA -0.229 57.332 57.345 0.361 0.000 1.283 221 W CB -0.405 29.240 29.460 0.307 0.000 1.119 221 W HN 0.059 nan 8.180 nan 0.000 0.542 222 W N 1.601 123.128 121.300 0.378 0.000 2.333 222 W HA -0.286 4.383 4.660 0.014 0.000 0.316 222 W C 2.063 178.750 176.519 0.281 0.000 1.215 222 W CA 2.658 60.165 57.345 0.269 0.000 1.278 222 W CB -0.966 28.590 29.460 0.160 0.000 1.154 222 W HN -0.083 nan 8.180 nan 0.000 0.486 223 A N 0.922 124.074 122.820 0.553 0.000 1.972 223 A HA -0.222 4.107 4.320 0.015 0.000 0.219 223 A C 1.991 179.849 177.584 0.457 0.000 1.169 223 A CA 1.794 54.150 52.037 0.531 0.000 0.635 223 A CB -1.170 18.176 19.000 0.576 0.000 0.810 223 A HN 0.367 nan 8.150 nan 0.000 0.446 224 L N 0.183 121.692 121.223 0.476 0.000 2.042 224 L HA -0.072 4.277 4.340 0.015 0.000 0.210 224 L C 2.397 179.438 176.870 0.285 0.000 1.076 224 L CA 2.302 57.398 54.840 0.427 0.000 0.749 224 L CB -1.060 41.337 42.059 0.563 0.000 0.893 224 L HN 0.308 nan 8.230 nan 0.000 0.432 225 G N -1.163 107.743 108.800 0.177 0.000 2.446 225 G HA2 -0.221 3.748 3.960 0.015 0.000 0.217 225 G HA3 -0.221 3.748 3.960 0.015 0.000 0.217 225 G C 1.524 176.410 174.900 -0.024 0.000 1.168 225 G CA 1.160 46.269 45.100 0.014 0.000 0.771 225 G HN 0.345 nan 8.290 nan 0.000 0.551 226 V N 0.655 120.502 119.914 -0.112 0.000 2.343 226 V HA -0.134 3.995 4.120 0.015 0.000 0.247 226 V C 2.678 178.793 176.094 0.035 0.000 1.051 226 V CA 1.630 63.810 62.300 -0.201 0.000 1.036 226 V CB -0.504 31.038 31.823 -0.468 0.000 0.654 226 V HN 0.340 nan 8.190 nan 0.000 0.451 227 L N -0.097 121.300 121.223 0.290 0.000 2.017 227 L HA -0.114 4.235 4.340 0.015 0.000 0.208 227 L C 2.190 179.225 176.870 0.275 0.000 1.073 227 L CA 1.899 56.984 54.840 0.409 0.000 0.745 227 L CB -0.424 41.889 42.059 0.424 0.000 0.894 227 L HN 0.204 nan 8.230 nan 0.000 0.432 228 I N -1.769 118.929 120.570 0.215 0.000 2.286 228 I HA -0.327 3.852 4.170 0.015 0.000 0.248 228 I C 2.349 178.505 176.117 0.066 0.000 1.115 228 I CA 1.448 62.824 61.300 0.125 0.000 1.392 228 I CB -0.460 37.544 38.000 0.006 0.000 1.065 228 I HN 0.343 nan 8.210 nan 0.000 0.418 229 Y N 1.704 122.002 120.300 -0.003 0.000 2.114 229 Y HA -0.319 4.240 4.550 0.015 0.000 0.284 229 Y C 2.614 178.554 175.900 0.067 0.000 1.143 229 Y CA 2.190 60.345 58.100 0.091 0.000 1.135 229 Y CB -0.305 38.167 38.460 0.020 0.000 0.980 229 Y HN 0.170 nan 8.280 nan 0.000 0.499 230 E N -0.430 119.956 120.200 0.310 0.000 2.110 230 E HA -0.223 4.136 4.350 0.015 0.000 0.193 230 E C 2.174 178.787 176.600 0.023 0.000 0.988 230 E CA 1.450 57.954 56.400 0.173 0.000 0.804 230 E CB -0.201 29.630 29.700 0.217 0.000 0.745 230 E HN 0.548 nan 8.360 nan 0.000 0.458 231 M N 0.011 119.650 119.600 0.065 0.000 2.117 231 M HA -0.141 4.348 4.480 0.015 0.000 0.262 231 M C 2.375 178.638 176.300 -0.061 0.000 1.065 231 M CA 1.617 56.921 55.300 0.007 0.000 1.114 231 M CB -0.085 32.685 32.600 0.283 0.000 1.361 231 M HN 0.227 nan 8.290 nan 0.000 0.408 232 A N -0.456 122.341 122.820 -0.038 0.000 1.975 232 A HA 0.225 4.554 4.320 0.015 0.000 0.215 232 A C 2.208 179.854 177.584 0.103 0.000 1.170 232 A CA 1.333 53.321 52.037 -0.081 0.000 0.656 232 A CB -0.472 18.247 19.000 -0.469 0.000 0.821 232 A HN 0.459 nan 8.150 nan 0.000 0.449 233 A N -2.124 120.723 122.820 0.044 0.000 1.997 233 A HA 0.420 4.749 4.320 0.015 0.000 0.212 233 A C 1.954 179.374 177.584 -0.272 0.000 1.178 233 A CA 1.399 53.338 52.037 -0.164 0.000 0.698 233 A CB -0.534 17.949 19.000 -0.862 0.000 0.842 233 A HN 1.757 nan 8.150 nan 0.000 0.458 234 G N -2.416 106.246 108.800 -0.230 0.000 2.195 234 G HA2 -0.247 3.722 3.960 0.015 0.000 0.246 234 G HA3 -0.247 3.722 3.960 0.015 0.000 0.246 234 G C 0.090 174.975 174.900 -0.025 0.000 0.984 234 G CA 0.683 45.690 45.100 -0.154 0.000 0.633 234 G HN 1.564 nan 8.290 nan 0.000 0.525 235 Y N -1.606 118.709 120.300 0.024 0.000 2.597 235 Y HA 0.830 5.389 4.550 0.015 0.000 0.340 235 Y C -2.898 173.125 175.900 0.205 0.000 1.097 235 Y CA -2.884 55.230 58.100 0.023 0.000 1.037 235 Y CB 0.860 39.270 38.460 -0.083 0.000 1.305 235 Y HN 0.079 nan 8.280 nan 0.000 0.463 236 P HA 0.245 nan 4.420 nan 0.000 0.278 236 P C -2.320 174.971 177.300 -0.014 0.000 1.258 236 P CA -1.974 61.218 63.100 0.154 0.000 0.811 236 P CB 1.520 33.276 31.700 0.093 0.000 1.063 237 P HA -0.019 nan 4.420 nan 0.000 0.221 237 P C -0.244 176.410 177.300 -1.078 0.000 1.150 237 P CA 1.338 63.501 63.100 -1.561 0.000 0.800 237 P CB 0.038 30.377 31.700 -2.269 0.000 0.787 238 F N 1.153 121.006 119.950 -0.161 0.000 2.434 238 F HA 0.468 5.004 4.527 0.015 0.000 0.355 238 F C 0.049 175.892 175.800 0.071 0.000 1.115 238 F CA -1.383 56.562 58.000 -0.092 0.000 1.010 238 F CB 1.005 39.981 39.000 -0.040 0.000 1.234 238 F HN -0.195 nan 8.300 nan 0.000 0.439 239 F N 1.065 121.070 119.950 0.092 0.000 2.626 239 F HA 1.006 5.542 4.527 0.015 0.000 0.311 239 F C -0.935 174.882 175.800 0.027 0.000 1.088 239 F CA -1.491 56.547 58.000 0.063 0.000 0.949 239 F CB 1.427 40.459 39.000 0.053 0.000 1.322 239 F HN 0.614 nan 8.300 nan 0.000 0.461 240 A N 1.496 124.458 122.820 0.235 0.000 2.511 240 A HA 0.497 4.826 4.320 0.015 0.000 0.293 240 A C -0.567 177.095 177.584 0.130 0.000 1.098 240 A CA -0.439 51.658 52.037 0.100 0.000 0.643 240 A CB 0.510 19.500 19.000 -0.018 0.000 1.302 240 A HN 0.683 nan 8.150 nan 0.000 0.446 241 D N 0.464 120.904 120.400 0.068 0.000 2.117 241 D HA -0.000 4.649 4.640 0.015 0.000 0.198 241 D C 0.488 176.802 176.300 0.025 0.000 0.982 241 D CA 1.885 55.916 54.000 0.051 0.000 0.828 241 D CB 0.136 40.954 40.800 0.030 0.000 0.967 241 D HN 0.550 nan 8.370 nan 0.000 0.464 242 Q N -0.826 118.969 119.800 -0.009 0.000 2.387 242 Q HA 0.346 4.695 4.340 0.015 0.000 0.273 242 Q C -2.311 173.618 176.000 -0.119 0.000 1.089 242 Q CA -1.956 53.820 55.803 -0.045 0.000 0.824 242 Q CB 1.815 30.526 28.738 -0.045 0.000 1.367 242 Q HN -0.195 nan 8.270 nan 0.000 0.443 243 P HA -0.224 nan 4.420 nan 0.000 0.216 243 P C 1.554 178.388 177.300 -0.777 0.000 1.154 243 P CA 1.609 64.446 63.100 -0.440 0.000 0.865 243 P CB -0.151 31.323 31.700 -0.377 0.000 0.789 244 I N -2.430 117.861 120.570 -0.465 0.000 2.264 244 I HA -0.273 3.906 4.170 0.015 0.000 0.248 244 I C 1.937 177.941 176.117 -0.188 0.000 1.111 244 I CA 1.706 62.825 61.300 -0.302 0.000 1.382 244 I CB -1.186 36.766 38.000 -0.079 0.000 1.060 244 I HN -0.043 nan 8.210 nan 0.000 0.418 245 Q N 1.206 120.912 119.800 -0.157 0.000 2.230 245 Q HA 0.037 4.386 4.340 0.015 0.000 0.202 245 Q C 2.375 178.323 176.000 -0.088 0.000 0.963 245 Q CA 1.271 57.019 55.803 -0.092 0.000 0.866 245 Q CB -0.037 28.660 28.738 -0.068 0.000 0.931 245 Q HN 0.617 nan 8.270 nan 0.000 0.452 246 I N -0.318 120.169 120.570 -0.138 0.000 2.315 246 I HA -0.265 3.914 4.170 0.015 0.000 0.248 246 I C 1.554 177.673 176.117 0.003 0.000 1.117 246 I CA 1.020 62.285 61.300 -0.058 0.000 1.404 246 I CB -0.211 37.752 38.000 -0.061 0.000 1.071 246 I HN 0.211 nan 8.210 nan 0.000 0.419 247 Y N 1.226 121.496 120.300 -0.051 0.000 2.242 247 Y HA -0.161 4.398 4.550 0.015 0.000 0.291 247 Y C 2.496 178.317 175.900 -0.131 0.000 1.137 247 Y CA 0.535 58.573 58.100 -0.103 0.000 1.181 247 Y CB -1.058 37.353 38.460 -0.080 0.000 0.989 247 Y HN 0.243 nan 8.280 nan 0.000 0.527 248 E N 0.354 120.587 120.200 0.055 0.000 2.085 248 E HA -0.218 4.141 4.350 0.015 0.000 0.194 248 E C 2.048 178.616 176.600 -0.053 0.000 0.994 248 E CA 1.498 57.893 56.400 -0.008 0.000 0.801 248 E CB -0.152 29.541 29.700 -0.013 0.000 0.743 248 E HN 0.450 nan 8.360 nan 0.000 0.453 249 K N 0.442 120.806 120.400 -0.060 0.000 2.057 249 K HA -0.106 4.223 4.320 0.015 0.000 0.206 249 K C 2.165 178.591 176.600 -0.291 0.000 1.050 249 K CA 0.980 57.228 56.287 -0.066 0.000 0.935 249 K CB -0.106 32.425 32.500 0.052 0.000 0.715 249 K HN 0.095 nan 8.250 nan 0.000 0.439 250 I N 0.982 121.252 120.570 -0.501 0.000 2.163 250 I HA -0.273 3.905 4.170 0.015 0.000 0.243 250 I C 2.263 178.125 176.117 -0.424 0.000 1.085 250 I CA 1.321 62.125 61.300 -0.826 0.000 1.347 250 I CB -0.366 37.346 38.000 -0.479 0.000 1.044 250 I HN 0.044 nan 8.210 nan 0.000 0.408 251 V N -1.743 118.015 119.914 -0.260 0.000 3.041 251 V HA -0.099 4.030 4.120 0.015 0.000 0.260 251 V C 2.423 178.453 176.094 -0.106 0.000 1.105 251 V CA 1.385 63.574 62.300 -0.185 0.000 1.125 251 V CB -0.838 30.894 31.823 -0.151 0.000 0.730 251 V HN 0.511 nan 8.190 nan 0.000 0.479 252 S N 1.068 116.715 115.700 -0.088 0.000 2.419 252 S HA 0.104 4.583 4.470 0.015 0.000 0.233 252 S C 1.923 176.522 174.600 -0.002 0.000 1.016 252 S CA 1.187 59.365 58.200 -0.037 0.000 0.974 252 S CB -0.792 62.393 63.200 -0.026 0.000 0.786 252 S HN 1.961 nan 8.310 nan 0.000 0.492 253 G N 0.944 109.759 108.800 0.025 0.000 2.147 253 G HA2 -0.233 3.736 3.960 0.015 0.000 0.244 253 G HA3 -0.233 3.736 3.960 0.015 0.000 0.244 253 G C -0.248 174.702 174.900 0.083 0.000 1.005 253 G CA 0.243 45.391 45.100 0.079 0.000 0.713 253 G HN 0.641 nan 8.290 nan 0.000 0.515 254 K N -0.019 120.434 120.400 0.088 0.000 2.358 254 K HA 0.647 4.976 4.320 0.015 0.000 0.260 254 K C -0.554 176.085 176.600 0.066 0.000 0.956 254 K CA -0.813 55.505 56.287 0.051 0.000 0.834 254 K CB 2.974 35.485 32.500 0.018 0.000 1.102 254 K HN 0.083 nan 8.250 nan 0.000 0.431 255 V N 3.111 122.970 119.914 -0.092 0.000 2.638 255 V HA 0.433 4.562 4.120 0.015 0.000 0.306 255 V C -0.378 175.384 176.094 -0.553 0.000 1.052 255 V CA -1.036 61.043 62.300 -0.368 0.000 0.885 255 V CB 1.901 33.406 31.823 -0.530 0.000 0.999 255 V HN 0.690 nan 8.190 nan 0.000 0.424 256 R N 3.138 123.317 120.500 -0.535 0.000 2.393 256 R HA 0.655 5.004 4.340 0.015 0.000 0.310 256 R C -1.540 174.454 176.300 -0.510 0.000 0.968 256 R CA -0.394 55.455 56.100 -0.420 0.000 0.867 256 R CB 1.689 31.866 30.300 -0.204 0.000 1.124 256 R HN 0.526 nan 8.270 nan 0.000 0.450 257 F N 2.423 122.286 119.950 -0.145 0.000 2.450 257 F HA 0.391 4.927 4.527 0.015 0.000 0.332 257 F C -1.590 173.875 175.800 -0.558 0.000 1.093 257 F CA -2.814 54.926 58.000 -0.434 0.000 1.003 257 F CB 0.681 39.469 39.000 -0.353 0.000 1.151 257 F HN 0.277 nan 8.300 nan 0.000 0.474 258 P HA 0.050 nan 4.420 nan 0.000 0.267 258 P C 0.577 177.598 177.300 -0.466 0.000 1.200 258 P CA 0.051 62.755 63.100 -0.659 0.000 0.772 258 P CB 0.615 31.650 31.700 -1.108 0.000 0.855 259 S N 1.201 116.767 115.700 -0.223 0.000 2.419 259 S HA -0.237 4.242 4.470 0.015 0.000 0.233 259 S C 1.500 176.093 174.600 -0.013 0.000 1.016 259 S CA 1.482 59.638 58.200 -0.075 0.000 0.974 259 S CB -1.303 61.895 63.200 -0.003 0.000 0.786 259 S HN 0.720 nan 8.310 nan 0.000 0.492 260 H N -0.717 118.396 119.070 0.072 0.000 2.548 260 H HA 0.352 4.917 4.556 0.015 0.000 0.268 260 H C -0.001 175.442 175.328 0.193 0.000 0.975 260 H CA -0.446 55.668 56.048 0.110 0.000 1.195 260 H CB -0.704 29.114 29.762 0.093 0.000 1.397 260 H HN 0.271 nan 8.280 nan 0.000 0.572 261 F N 3.102 122.891 119.950 -0.269 0.000 2.578 261 F HA 0.088 4.624 4.527 0.015 0.000 0.376 261 F C 1.063 176.786 175.800 -0.129 0.000 1.085 261 F CA -0.532 57.344 58.000 -0.206 0.000 1.260 261 F CB 0.255 39.049 39.000 -0.342 0.000 1.095 261 F HN 0.308 nan 8.300 nan 0.000 0.573 262 S N 1.526 117.231 115.700 0.008 0.000 2.589 262 S HA 0.099 4.578 4.470 0.015 0.000 0.265 262 S C 1.237 175.810 174.600 -0.044 0.000 1.342 262 S CA -0.341 57.865 58.200 0.009 0.000 1.005 262 S CB 1.007 64.240 63.200 0.055 0.000 0.909 262 S HN 0.561 nan 8.310 nan 0.000 0.555 263 S N 1.243 116.932 115.700 -0.019 0.000 2.370 263 S HA -0.127 4.352 4.470 0.015 0.000 0.226 263 S C 1.363 175.935 174.600 -0.047 0.000 1.033 263 S CA 1.545 59.721 58.200 -0.040 0.000 1.011 263 S CB -0.678 62.517 63.200 -0.009 0.000 0.852 263 S HN 0.803 nan 8.310 nan 0.000 0.457 264 D N 1.175 121.592 120.400 0.027 0.000 2.117 264 D HA -0.068 4.580 4.640 0.015 0.000 0.197 264 D C 1.887 178.147 176.300 -0.068 0.000 0.987 264 D CA 0.592 54.669 54.000 0.128 0.000 0.829 264 D CB -0.494 40.481 40.800 0.291 0.000 0.961 264 D HN 0.212 nan 8.370 nan 0.000 0.460 265 L N 1.181 122.200 121.223 -0.340 0.000 2.046 265 L HA -0.138 4.211 4.340 0.015 0.000 0.208 265 L C 1.866 178.323 176.870 -0.688 0.000 1.077 265 L CA 1.808 56.102 54.840 -0.910 0.000 0.747 265 L CB -0.401 41.076 42.059 -0.970 0.000 0.896 265 L HN -0.152 nan 8.230 nan 0.000 0.432 266 K N -0.542 119.529 120.400 -0.548 0.000 2.103 266 K HA -0.220 4.109 4.320 0.015 0.000 0.207 266 K C 1.877 178.151 176.600 -0.545 0.000 1.048 266 K CA 1.746 57.549 56.287 -0.807 0.000 0.930 266 K CB -0.288 31.814 32.500 -0.663 0.000 0.716 266 K HN 0.440 nan 8.250 nan 0.000 0.444 267 D N 0.310 120.539 120.400 -0.285 0.000 2.097 267 D HA -0.148 4.501 4.640 0.015 0.000 0.197 267 D C 1.756 177.945 176.300 -0.185 0.000 0.984 267 D CA 0.595 54.520 54.000 -0.124 0.000 0.826 267 D CB 0.042 40.876 40.800 0.056 0.000 0.973 267 D HN -0.007 nan 8.370 nan 0.000 0.460 268 L N 0.324 121.327 121.223 -0.367 0.000 2.012 268 L HA -0.110 4.238 4.340 0.015 0.000 0.210 268 L C 2.025 178.656 176.870 -0.398 0.000 1.073 268 L CA 1.642 56.090 54.840 -0.652 0.000 0.748 268 L CB -0.586 40.945 42.059 -0.879 0.000 0.891 268 L HN 0.213 nan 8.230 nan 0.000 0.431 269 L N -1.140 119.874 121.223 -0.349 0.000 2.141 269 L HA -0.142 4.207 4.340 0.015 0.000 0.209 269 L C 2.747 179.602 176.870 -0.025 0.000 1.094 269 L CA 0.929 55.681 54.840 -0.146 0.000 0.763 269 L CB -0.475 41.572 42.059 -0.019 0.000 0.908 269 L HN 0.238 nan 8.230 nan 0.000 0.437 270 R N 0.225 120.703 120.500 -0.037 0.000 2.096 270 R HA -0.161 4.188 4.340 0.015 0.000 0.235 270 R C 1.893 178.159 176.300 -0.056 0.000 1.127 270 R CA 1.827 57.951 56.100 0.040 0.000 0.968 270 R CB -0.339 29.976 30.300 0.026 0.000 0.861 270 R HN 0.462 nan 8.270 nan 0.000 0.440 271 N N -0.047 118.522 118.700 -0.219 0.000 2.300 271 N HA -0.027 4.722 4.740 0.015 0.000 0.179 271 N C 1.580 177.014 175.510 -0.127 0.000 1.016 271 N CA 0.601 53.446 53.050 -0.342 0.000 0.876 271 N CB 0.142 37.970 38.487 -1.098 0.000 0.979 271 N HN 0.102 nan 8.380 nan 0.000 0.432 272 L N 0.021 121.197 121.223 -0.079 0.000 2.127 272 L HA 0.062 4.411 4.340 0.015 0.000 0.203 272 L C 0.631 177.512 176.870 0.019 0.000 1.080 272 L CA 0.647 55.530 54.840 0.071 0.000 0.768 272 L CB -0.081 42.024 42.059 0.076 0.000 0.924 272 L HN 0.145 nan 8.230 nan 0.000 0.444 273 L N 0.752 121.892 121.223 -0.137 0.000 2.955 273 L HA 0.116 4.465 4.340 0.015 0.000 0.238 273 L C 0.075 176.990 176.870 0.076 0.000 1.359 273 L CA -0.283 54.314 54.840 -0.405 0.000 1.214 273 L CB -0.353 41.453 42.059 -0.422 0.000 1.600 273 L HN 0.136 nan 8.230 nan 0.000 0.442 274 Q N -0.098 119.868 119.800 0.275 0.000 2.349 274 Q HA 0.154 4.502 4.340 0.015 0.000 0.254 274 Q C 0.707 176.964 176.000 0.428 0.000 0.980 274 Q CA 0.018 55.998 55.803 0.295 0.000 0.924 274 Q CB 1.663 30.521 28.738 0.201 0.000 1.209 274 Q HN 0.182 nan 8.270 nan 0.000 0.445 275 V N 2.759 122.883 119.914 0.349 0.000 2.343 275 V HA -0.138 3.991 4.120 0.015 0.000 0.247 275 V C 0.675 176.809 176.094 0.066 0.000 1.051 275 V CA 1.701 64.104 62.300 0.173 0.000 1.036 275 V CB -0.306 31.566 31.823 0.081 0.000 0.654 275 V HN 0.790 nan 8.190 nan 0.000 0.451 276 D N 0.586 121.037 120.400 0.086 0.000 2.343 276 D HA 0.075 4.723 4.640 0.015 0.000 0.255 276 D C 0.894 177.244 176.300 0.083 0.000 1.187 276 D CA -0.245 53.790 54.000 0.058 0.000 0.875 276 D CB 1.578 42.410 40.800 0.054 0.000 1.136 276 D HN 0.202 nan 8.370 nan 0.000 0.469 277 L N 2.943 124.199 121.223 0.055 0.000 2.313 277 L HA 0.029 4.378 4.340 0.015 0.000 0.214 277 L C 1.772 178.692 176.870 0.083 0.000 1.119 277 L CA 1.598 56.484 54.840 0.076 0.000 0.809 277 L CB -1.129 40.951 42.059 0.035 0.000 0.933 277 L HN 0.394 nan 8.230 nan 0.000 0.449 278 T N -3.873 110.719 114.554 0.064 0.000 3.118 278 T HA 0.048 4.407 4.350 0.015 0.000 0.260 278 T C 1.387 176.136 174.700 0.081 0.000 1.139 278 T CA 1.035 63.172 62.100 0.061 0.000 1.085 278 T CB -0.261 68.632 68.868 0.042 0.000 0.934 278 T HN 0.442 nan 8.240 nan 0.000 0.518 279 K N -0.026 120.436 120.400 0.104 0.000 2.402 279 K HA 0.306 4.634 4.320 0.015 0.000 0.204 279 K C 0.626 177.335 176.600 0.181 0.000 1.056 279 K CA -0.345 56.019 56.287 0.128 0.000 1.069 279 K CB 0.780 33.343 32.500 0.105 0.000 0.888 279 K HN 0.170 nan 8.250 nan 0.000 0.546 280 R N 1.101 121.717 120.500 0.195 0.000 2.298 280 R HA 0.146 4.495 4.340 0.015 0.000 0.310 280 R C -0.760 175.720 176.300 0.299 0.000 1.068 280 R CA -0.501 55.751 56.100 0.253 0.000 0.957 280 R CB 0.276 30.744 30.300 0.280 0.000 1.003 280 R HN -0.158 nan 8.270 nan 0.000 0.454 281 F N 2.931 122.908 119.950 0.045 0.000 2.629 281 F HA 0.101 4.637 4.527 0.015 0.000 0.377 281 F C 1.692 177.359 175.800 -0.222 0.000 1.101 281 F CA 1.725 59.690 58.000 -0.058 0.000 1.301 281 F CB 0.932 39.910 39.000 -0.037 0.000 1.062 281 F HN 0.902 nan 8.300 nan 0.000 0.583 282 G N 3.065 111.626 108.800 -0.398 0.000 2.258 282 G HA2 -0.344 3.625 3.960 0.015 0.000 0.233 282 G HA3 -0.344 3.625 3.960 0.015 0.000 0.233 282 G C 0.953 175.698 174.900 -0.258 0.000 1.006 282 G CA 0.327 44.913 45.100 -0.857 0.000 0.620 282 G HN 0.685 nan 8.290 nan 0.000 0.511 283 N N -0.003 118.674 118.700 -0.037 0.000 2.177 283 N HA 0.342 5.091 4.740 0.015 0.000 0.218 283 N C 0.891 176.418 175.510 0.028 0.000 1.182 283 N CA -0.206 52.886 53.050 0.069 0.000 0.882 283 N CB 0.268 38.844 38.487 0.149 0.000 1.052 283 N HN 0.448 nan 8.380 nan 0.000 0.519 284 L N 0.792 122.000 121.223 -0.024 0.000 2.569 284 L HA 0.229 4.578 4.340 0.015 0.000 0.247 284 L C 1.877 178.716 176.870 -0.051 0.000 1.135 284 L CA -0.418 54.407 54.840 -0.025 0.000 0.812 284 L CB 0.449 42.488 42.059 -0.034 0.000 1.431 284 L HN -0.020 nan 8.230 nan 0.000 0.499 285 K N 0.204 120.578 120.400 -0.043 0.000 2.147 285 K HA -0.138 4.191 4.320 0.015 0.000 0.205 285 K C 1.147 177.707 176.600 -0.066 0.000 1.049 285 K CA 1.896 58.159 56.287 -0.041 0.000 0.936 285 K CB 0.008 32.492 32.500 -0.027 0.000 0.722 285 K HN 0.519 nan 8.250 nan 0.000 0.446 286 N N 0.263 118.902 118.700 -0.101 0.000 2.463 286 N HA 0.073 4.822 4.740 0.015 0.000 0.181 286 N C 0.789 176.198 175.510 -0.167 0.000 1.078 286 N CA 0.855 53.827 53.050 -0.130 0.000 0.902 286 N CB 0.559 38.952 38.487 -0.157 0.000 0.970 286 N HN 0.506 nan 8.380 nan 0.000 0.451 287 G N 0.451 109.146 108.800 -0.176 0.000 2.556 287 G HA2 -0.374 3.595 3.960 0.015 0.000 0.283 287 G HA3 -0.374 3.595 3.960 0.015 0.000 0.283 287 G C 0.924 175.627 174.900 -0.329 0.000 1.177 287 G CA 0.277 45.267 45.100 -0.183 0.000 0.978 287 G HN 0.246 nan 8.290 nan 0.000 0.554 288 V N 1.607 121.347 119.914 -0.290 0.000 2.759 288 V HA -0.089 4.040 4.120 0.015 0.000 0.256 288 V C 2.555 178.401 176.094 -0.413 0.000 1.080 288 V CA 2.873 64.918 62.300 -0.425 0.000 1.101 288 V CB -0.711 30.983 31.823 -0.216 0.000 0.698 288 V HN 0.626 nan 8.190 nan 0.000 0.477 289 N N 0.663 119.170 118.700 -0.321 0.000 2.364 289 N HA -0.128 4.621 4.740 0.015 0.000 0.183 289 N C 1.421 176.755 175.510 -0.295 0.000 1.022 289 N CA 1.454 54.331 53.050 -0.288 0.000 0.883 289 N CB -0.432 37.933 38.487 -0.204 0.000 0.965 289 N HN 0.531 nan 8.380 nan 0.000 0.438 290 D N 0.523 120.665 120.400 -0.430 0.000 2.149 290 D HA -0.070 4.579 4.640 0.015 0.000 0.198 290 D C 1.990 178.010 176.300 -0.466 0.000 0.990 290 D CA 0.642 54.243 54.000 -0.664 0.000 0.839 290 D CB -0.058 39.962 40.800 -1.300 0.000 0.948 290 D HN 0.320 nan 8.370 nan 0.000 0.460 291 I N 0.605 120.962 120.570 -0.354 0.000 2.193 291 I HA -0.195 3.984 4.170 0.015 0.000 0.240 291 I C 2.310 178.469 176.117 0.070 0.000 1.084 291 I CA 0.911 62.209 61.300 -0.004 0.000 1.365 291 I CB -0.089 37.797 38.000 -0.189 0.000 1.064 291 I HN -0.130 nan 8.210 nan 0.000 0.410 292 K N 0.664 120.927 120.400 -0.229 0.000 2.103 292 K HA -0.137 4.192 4.320 0.015 0.000 0.207 292 K C 1.458 178.152 176.600 0.158 0.000 1.048 292 K CA 1.258 57.377 56.287 -0.281 0.000 0.930 292 K CB -0.194 31.840 32.500 -0.777 0.000 0.716 292 K HN 0.263 nan 8.250 nan 0.000 0.444 293 N N 0.212 118.970 118.700 0.097 0.000 2.398 293 N HA -0.080 4.669 4.740 0.015 0.000 0.188 293 N C 0.135 175.805 175.510 0.267 0.000 1.122 293 N CA 0.297 53.444 53.050 0.161 0.000 0.866 293 N CB -0.076 38.437 38.487 0.044 0.000 0.970 293 N HN 0.239 nan 8.380 nan 0.000 0.462 294 H N 1.840 121.104 119.070 0.324 0.000 2.790 294 H HA 0.049 4.614 4.556 0.015 0.000 0.358 294 H C 1.000 176.537 175.328 0.349 0.000 1.103 294 H CA 0.659 56.938 56.048 0.384 0.000 1.426 294 H CB 1.078 31.160 29.762 0.533 0.000 1.424 294 H HN -0.054 nan 8.280 nan 0.000 0.599 295 K N 2.822 123.275 120.400 0.089 0.000 2.089 295 K HA -0.242 4.087 4.320 0.015 0.000 0.210 295 K C 1.978 178.764 176.600 0.310 0.000 1.048 295 K CA 1.814 58.195 56.287 0.157 0.000 0.926 295 K CB -0.210 32.306 32.500 0.026 0.000 0.714 295 K HN 0.625 nan 8.250 nan 0.000 0.448 296 W N 0.480 121.974 121.300 0.323 0.000 2.350 296 W HA -0.157 4.512 4.660 0.014 0.000 0.289 296 W C 1.022 177.413 176.519 -0.213 0.000 1.215 296 W CA 1.277 58.600 57.345 -0.035 0.000 1.236 296 W CB -0.129 29.191 29.460 -0.233 0.000 1.130 296 W HN -0.050 nan 8.180 nan 0.000 0.541 297 F N -0.131 119.972 119.950 0.255 0.000 2.645 297 F HA 0.290 4.826 4.527 0.015 0.000 0.300 297 F C 2.017 177.844 175.800 0.044 0.000 1.115 297 F CA 0.393 58.443 58.000 0.084 0.000 1.355 297 F CB -0.983 38.257 39.000 0.400 0.000 1.026 297 F HN -0.085 nan 8.300 nan 0.000 0.536 298 A N 0.049 122.960 122.820 0.152 0.000 1.978 298 A HA -0.225 4.103 4.320 0.015 0.000 0.220 298 A C 2.306 179.901 177.584 0.018 0.000 1.170 298 A CA 2.357 54.453 52.037 0.100 0.000 0.636 298 A CB -1.126 17.907 19.000 0.055 0.000 0.810 298 A HN 0.383 nan 8.150 nan 0.000 0.448 299 T N -3.697 110.813 114.554 -0.073 0.000 3.129 299 T HA 0.118 4.477 4.350 0.015 0.000 0.251 299 T C 0.595 175.200 174.700 -0.159 0.000 1.117 299 T CA 0.703 62.733 62.100 -0.116 0.000 1.034 299 T CB -0.508 68.262 68.868 -0.163 0.000 0.968 299 T HN 0.185 nan 8.240 nan 0.000 0.526 300 T N 3.657 118.087 114.554 -0.207 0.000 2.779 300 T HA 0.189 4.548 4.350 0.015 0.000 0.296 300 T C -0.391 174.049 174.700 -0.434 0.000 0.938 300 T CA -0.326 61.518 62.100 -0.426 0.000 1.119 300 T CB 0.749 69.152 68.868 -0.775 0.000 0.891 300 T HN 0.216 nan 8.240 nan 0.000 0.526 301 D N 2.591 122.815 120.400 -0.293 0.000 2.441 301 D HA 0.126 4.775 4.640 0.015 0.000 0.221 301 D C 0.309 176.543 176.300 -0.109 0.000 1.156 301 D CA -0.693 53.229 54.000 -0.129 0.000 0.896 301 D CB 0.284 41.057 40.800 -0.044 0.000 1.028 301 D HN 0.602 nan 8.370 nan 0.000 0.509 302 W N 2.815 124.143 121.300 0.048 0.000 2.363 302 W HA -0.092 4.577 4.660 0.014 0.000 0.296 302 W C 1.978 178.546 176.519 0.082 0.000 1.212 302 W CA -0.024 57.352 57.345 0.053 0.000 1.260 302 W CB -0.195 29.275 29.460 0.016 0.000 1.131 302 W HN 0.424 nan 8.180 nan 0.000 0.530 303 I N 0.375 121.101 120.570 0.260 0.000 2.315 303 I HA -0.212 3.967 4.170 0.015 0.000 0.248 303 I C 2.559 178.783 176.117 0.178 0.000 1.117 303 I CA 1.647 63.054 61.300 0.179 0.000 1.404 303 I CB -1.220 36.841 38.000 0.101 0.000 1.071 303 I HN -0.042 nan 8.210 nan 0.000 0.419 304 A N 0.459 123.356 122.820 0.129 0.000 1.933 304 A HA -0.134 4.195 4.320 0.015 0.000 0.218 304 A C 2.361 180.037 177.584 0.153 0.000 1.175 304 A CA 1.467 53.566 52.037 0.104 0.000 0.628 304 A CB -0.844 18.195 19.000 0.064 0.000 0.814 304 A HN 0.382 nan 8.150 nan 0.000 0.444 305 I N -2.079 118.603 120.570 0.186 0.000 2.202 305 I HA -0.259 3.920 4.170 0.015 0.000 0.242 305 I C 2.448 178.805 176.117 0.400 0.000 1.091 305 I CA 1.789 63.253 61.300 0.273 0.000 1.368 305 I CB -0.413 37.665 38.000 0.130 0.000 1.058 305 I HN 0.558 nan 8.210 nan 0.000 0.410 306 Y N 1.712 122.156 120.300 0.241 0.000 2.165 306 Y HA -0.312 4.247 4.550 0.015 0.000 0.286 306 Y C 2.444 178.269 175.900 -0.125 0.000 1.155 306 Y CA 1.728 59.878 58.100 0.083 0.000 1.164 306 Y CB -0.194 38.244 38.460 -0.038 0.000 0.978 306 Y HN 0.202 nan 8.280 nan 0.000 0.513 307 Q N 0.235 119.988 119.800 -0.078 0.000 2.472 307 Q HA 0.003 4.352 4.340 0.015 0.000 0.208 307 Q C 0.040 175.903 176.000 -0.228 0.000 0.958 307 Q CA 0.622 56.309 55.803 -0.193 0.000 0.932 307 Q CB 0.095 28.818 28.738 -0.025 0.000 1.007 307 Q HN 0.435 nan 8.270 nan 0.000 0.508 308 R N -0.457 119.925 120.500 -0.196 0.000 3.532 308 R HA -0.205 4.144 4.340 0.015 0.000 0.284 308 R C 0.163 176.414 176.300 -0.083 0.000 1.140 308 R CA 0.676 56.552 56.100 -0.373 0.000 0.768 308 R CB -1.544 28.346 30.300 -0.685 0.000 1.252 308 R HN 0.204 nan 8.270 nan 0.000 0.454 309 K N 0.037 120.471 120.400 0.056 0.000 2.367 309 K HA 0.146 4.475 4.320 0.015 0.000 0.194 309 K C 0.513 177.181 176.600 0.113 0.000 1.027 309 K CA 0.210 56.533 56.287 0.059 0.000 1.075 309 K CB 0.877 33.393 32.500 0.028 0.000 0.845 309 K HN -0.054 nan 8.250 nan 0.000 0.529 310 V N 3.320 123.371 119.914 0.228 0.000 2.530 310 V HA 0.014 4.143 4.120 0.015 0.000 0.282 310 V C 0.407 176.586 176.094 0.142 0.000 1.048 310 V CA -0.382 62.025 62.300 0.179 0.000 0.997 310 V CB 1.087 33.056 31.823 0.244 0.000 0.987 310 V HN 0.162 nan 8.190 nan 0.000 0.477 311 E N 3.416 123.590 120.200 -0.044 0.000 2.324 311 E HA 0.315 4.674 4.350 0.015 0.000 0.271 311 E C 0.217 176.556 176.600 -0.434 0.000 1.028 311 E CA -0.102 56.207 56.400 -0.152 0.000 0.890 311 E CB 1.232 30.838 29.700 -0.158 0.000 1.004 311 E HN 0.764 nan 8.360 nan 0.000 0.431 312 A N 5.551 128.071 122.820 -0.501 0.000 2.425 312 A HA 0.194 4.522 4.320 0.015 0.000 0.249 312 A C -1.119 175.975 177.584 -0.818 0.000 1.084 312 A CA -1.014 50.428 52.037 -0.990 0.000 0.781 312 A CB 0.091 18.751 19.000 -0.567 0.000 1.019 312 A HN 0.434 nan 8.150 nan 0.000 0.490 313 P HA 0.039 nan 4.420 nan 0.000 0.229 313 P C -0.205 176.791 177.300 -0.507 0.000 1.160 313 P CA 0.979 63.608 63.100 -0.785 0.000 0.777 313 P CB 0.058 31.102 31.700 -1.093 0.000 0.814 314 F N 0.270 119.840 119.950 -0.633 0.000 2.607 314 F HA 0.497 5.033 4.527 0.015 0.000 0.322 314 F C -1.664 173.997 175.800 -0.230 0.000 1.176 314 F CA -1.302 56.484 58.000 -0.357 0.000 0.977 314 F CB 1.221 40.053 39.000 -0.281 0.000 1.242 314 F HN -0.432 nan 8.300 nan 0.000 0.465 315 I N 8.184 128.293 120.570 -0.769 0.000 2.382 315 I HA 0.416 4.595 4.170 0.015 0.000 0.286 315 I C -2.027 173.567 176.117 -0.871 0.000 1.002 315 I CA -2.437 58.468 61.300 -0.657 0.000 1.135 315 I CB 1.236 39.038 38.000 -0.330 0.000 1.288 315 I HN 0.375 nan 8.210 nan 0.000 0.448 316 P HA 0.093 nan 4.420 nan 0.000 0.269 316 P C -0.614 176.598 177.300 -0.146 0.000 1.215 316 P CA -0.492 62.322 63.100 -0.477 0.000 0.780 316 P CB 0.589 32.182 31.700 -0.179 0.000 0.898 317 K N 1.820 122.212 120.400 -0.014 0.000 2.402 317 K HA 0.108 4.437 4.320 0.015 0.000 0.285 317 K C -0.115 176.565 176.600 0.133 0.000 1.054 317 K CA 0.102 56.421 56.287 0.055 0.000 1.001 317 K CB -0.208 32.331 32.500 0.065 0.000 0.946 317 K HN 0.464 nan 8.250 nan 0.000 0.473 318 F N 3.565 123.501 119.950 -0.022 0.000 2.421 318 F HA 0.076 4.611 4.527 0.014 0.000 0.358 318 F C 0.733 176.542 175.800 0.014 0.000 1.115 318 F CA 0.030 58.028 58.000 -0.003 0.000 1.160 318 F CB 0.459 39.450 39.000 -0.016 0.000 1.123 318 F HN 0.385 nan 8.300 nan 0.000 0.508 319 K N 4.860 124.968 120.400 -0.486 0.000 2.646 319 K HA 0.394 4.723 4.320 0.015 0.000 0.206 319 K C -0.095 176.155 176.600 -0.583 0.000 1.069 319 K CA -0.017 56.028 56.287 -0.402 0.000 1.067 319 K CB 0.702 33.107 32.500 -0.159 0.000 0.807 319 K HN 0.923 nan 8.250 nan 0.000 0.482 320 G N 1.789 109.827 108.800 -1.270 0.000 2.515 320 G HA2 -0.137 3.832 3.960 0.015 0.000 0.686 320 G HA3 -0.137 3.832 3.960 0.015 0.000 0.686 320 G C -2.593 172.002 174.900 -0.508 0.000 1.274 320 G CA -0.964 43.639 45.100 -0.829 0.000 0.874 320 G HN -0.101 nan 8.290 nan 0.000 0.631 321 P HA 0.104 nan 4.420 nan 0.000 0.225 321 P C 1.348 178.615 177.300 -0.054 0.000 1.156 321 P CA 1.757 64.934 63.100 0.129 0.000 0.787 321 P CB 0.213 32.028 31.700 0.192 0.000 0.802 322 G N -0.363 108.208 108.800 -0.382 0.000 3.690 322 G HA2 0.063 4.032 3.960 0.015 0.000 0.283 322 G HA3 0.063 4.032 3.960 0.015 0.000 0.283 322 G C -0.401 174.397 174.900 -0.170 0.000 1.057 322 G CA -0.074 44.679 45.100 -0.578 0.000 0.821 322 G HN 0.206 nan 8.290 nan 0.000 0.526 323 D N 0.171 120.565 120.400 -0.010 0.000 2.302 323 D HA 0.399 5.048 4.640 0.015 0.000 0.248 323 D C 1.187 177.627 176.300 0.232 0.000 1.094 323 D CA 0.078 54.108 54.000 0.050 0.000 0.897 323 D CB 1.147 41.934 40.800 -0.021 0.000 1.200 323 D HN 0.010 nan 8.370 nan 0.000 0.429 324 T N -0.915 113.768 114.554 0.214 0.000 3.393 324 T HA 0.126 4.485 4.350 0.015 0.000 0.298 324 T C 1.138 176.054 174.700 0.360 0.000 1.004 324 T CA -0.008 62.311 62.100 0.365 0.000 0.956 324 T CB -0.311 68.663 68.868 0.176 0.000 1.182 324 T HN 0.258 nan 8.240 nan 0.000 0.497 325 S N 1.453 117.299 115.700 0.244 0.000 2.461 325 S HA -0.010 4.469 4.470 0.015 0.000 0.228 325 S C 1.552 176.230 174.600 0.130 0.000 1.005 325 S CA 0.084 58.378 58.200 0.155 0.000 0.942 325 S CB -0.469 62.789 63.200 0.097 0.000 0.776 325 S HN 0.463 nan 8.310 nan 0.000 0.514 326 N N 0.702 119.477 118.700 0.126 0.000 2.461 326 N HA 0.240 4.989 4.740 0.015 0.000 0.188 326 N C -0.914 174.409 175.510 -0.311 0.000 1.134 326 N CA 0.337 53.323 53.050 -0.107 0.000 0.878 326 N CB -0.015 38.365 38.487 -0.178 0.000 0.972 326 N HN 0.434 nan 8.380 nan 0.000 0.456 327 F N 0.675 120.700 119.950 0.124 0.000 2.508 327 F HA 0.294 4.831 4.527 0.017 0.000 0.325 327 F C 0.686 176.554 175.800 0.114 0.000 1.090 327 F CA -1.255 56.838 58.000 0.154 0.000 0.945 327 F CB 1.113 40.239 39.000 0.211 0.000 1.156 327 F HN -0.260 nan 8.300 nan 0.000 0.463 328 D N 1.100 121.659 120.400 0.266 0.000 2.361 328 D HA 0.077 4.726 4.640 0.015 0.000 0.239 328 D C -0.531 175.723 176.300 -0.077 0.000 1.200 328 D CA 0.144 54.151 54.000 0.011 0.000 0.915 328 D CB 0.625 41.333 40.800 -0.154 0.000 1.170 328 D HN 0.395 nan 8.370 nan 0.000 0.444 329 D N 0.061 120.309 120.400 -0.253 0.000 2.175 329 D HA 0.296 4.945 4.640 0.015 0.000 0.248 329 D C -0.512 175.529 176.300 -0.431 0.000 1.047 329 D CA -0.086 53.815 54.000 -0.167 0.000 0.883 329 D CB 0.952 41.714 40.800 -0.063 0.000 1.180 329 D HN 0.244 nan 8.370 nan 0.000 0.438 330 Y N -0.074 120.245 120.300 0.032 0.000 2.512 330 Y HA 0.161 4.721 4.550 0.016 0.000 0.348 330 Y C 0.569 176.476 175.900 0.012 0.000 0.990 330 Y CA -1.122 56.990 58.100 0.019 0.000 1.033 330 Y CB 1.499 39.966 38.460 0.011 0.000 1.259 330 Y HN 0.275 nan 8.280 nan 0.000 0.461 331 E N 2.338 122.627 120.200 0.148 0.000 2.373 331 E HA 0.117 4.476 4.350 0.015 0.000 0.267 331 E C -0.973 175.675 176.600 0.080 0.000 1.032 331 E CA -0.459 55.992 56.400 0.085 0.000 0.889 331 E CB 0.694 30.430 29.700 0.059 0.000 0.984 331 E HN 0.484 nan 8.360 nan 0.000 0.425 332 E N 3.684 123.917 120.200 0.055 0.000 2.081 332 E HA 0.201 4.560 4.350 0.015 0.000 0.276 332 E C -1.056 175.561 176.600 0.029 0.000 0.950 332 E CA -0.455 55.970 56.400 0.042 0.000 0.776 332 E CB 1.429 31.151 29.700 0.038 0.000 1.094 332 E HN 0.455 nan 8.360 nan 0.000 0.402 333 E N 1.872 122.085 120.200 0.021 0.000 2.204 333 E HA 0.153 4.512 4.350 0.015 0.000 0.276 333 E C -0.320 176.288 176.600 0.013 0.000 0.974 333 E CA -0.565 55.844 56.400 0.015 0.000 0.815 333 E CB 1.056 30.762 29.700 0.009 0.000 1.119 333 E HN 0.151 nan 8.360 nan 0.000 0.393 334 E N 2.024 122.233 120.200 0.016 0.000 2.392 334 E HA 0.051 4.410 4.350 0.015 0.000 0.264 334 E C 0.073 176.685 176.600 0.020 0.000 1.024 334 E CA -0.050 56.361 56.400 0.020 0.000 0.903 334 E CB 0.596 30.308 29.700 0.020 0.000 0.963 334 E HN 0.368 nan 8.360 nan 0.000 0.432 335 I N 3.732 124.321 120.570 0.031 0.000 2.308 335 I HA 0.041 4.220 4.170 0.015 0.000 0.293 335 I C 0.788 176.933 176.117 0.046 0.000 1.078 335 I CA -0.084 61.241 61.300 0.042 0.000 1.292 335 I CB -0.277 37.771 38.000 0.080 0.000 1.423 335 I HN 0.250 nan 8.210 nan 0.000 0.493 336 R N 5.899 126.418 120.500 0.033 0.000 2.207 336 R HA 0.685 5.034 4.340 0.015 0.000 0.334 336 R C -0.782 175.541 176.300 0.038 0.000 1.013 336 R CA -0.622 55.498 56.100 0.032 0.000 0.858 336 R CB 1.028 31.341 30.300 0.021 0.000 1.094 336 R HN 0.222 nan 8.270 nan 0.000 0.457 340 N N 2.716 121.433 118.700 0.028 0.000 2.430 340 N HA 0.251 5.000 4.740 0.015 0.000 0.292 340 N C -0.414 175.116 175.510 0.033 0.000 1.051 340 N CA -0.399 52.668 53.050 0.029 0.000 0.917 340 N CB 1.890 40.392 38.487 0.025 0.000 1.164 340 N HN 0.180 nan 8.380 nan 0.000 0.484 341 E N 1.551 121.774 120.200 0.038 0.000 2.366 341 E HA -0.002 4.357 4.350 0.015 0.000 0.266 341 E C -0.855 175.771 176.600 0.043 0.000 1.015 341 E CA 0.028 56.455 56.400 0.045 0.000 0.906 341 E CB 0.464 30.196 29.700 0.052 0.000 0.979 341 E HN 0.140 nan 8.360 nan 0.000 0.443 342 K N 2.634 123.059 120.400 0.042 0.000 2.159 342 K HA 0.256 4.585 4.320 0.015 0.000 0.266 342 K C -0.579 176.074 176.600 0.088 0.000 0.975 342 K CA -0.353 55.962 56.287 0.048 0.000 0.865 342 K CB 1.182 33.698 32.500 0.027 0.000 1.087 342 K HN 0.672 nan 8.250 nan 0.000 0.446 343 C N 2.315 121.681 119.300 0.110 0.000 4.350 343 C HA -0.135 4.334 4.460 0.015 0.000 0.302 343 C C 1.815 176.925 174.990 0.200 0.000 1.390 343 C CA 0.530 59.654 59.018 0.177 0.000 2.016 343 C CB -2.381 25.576 27.740 0.361 0.000 1.271 343 C HN 1.090 nan 8.230 nan 0.000 0.760 344 G N 1.540 110.411 108.800 0.118 0.000 2.446 344 G HA2 -0.256 3.713 3.960 0.015 0.000 0.217 344 G HA3 -0.256 3.713 3.960 0.015 0.000 0.217 344 G C 1.436 176.389 174.900 0.088 0.000 1.168 344 G CA 1.146 46.311 45.100 0.108 0.000 0.771 344 G HN 0.867 nan 8.290 nan 0.000 0.551 345 K N 0.369 120.794 120.400 0.041 0.000 2.057 345 K HA 0.045 4.374 4.320 0.015 0.000 0.206 345 K C 2.115 178.680 176.600 -0.059 0.000 1.050 345 K CA 1.546 57.832 56.287 -0.002 0.000 0.935 345 K CB -0.265 32.224 32.500 -0.019 0.000 0.715 345 K HN 0.211 nan 8.250 nan 0.000 0.439 346 E N 0.494 120.613 120.200 -0.135 0.000 2.110 346 E HA -0.093 4.266 4.350 0.015 0.000 0.193 346 E C 0.529 176.792 176.600 -0.560 0.000 0.988 346 E CA 1.244 57.395 56.400 -0.414 0.000 0.804 346 E CB -0.066 29.238 29.700 -0.659 0.000 0.745 346 E HN 0.397 nan 8.360 nan 0.000 0.458 347 F N -0.316 119.640 119.950 0.009 0.000 2.850 347 F HA 0.294 4.828 4.527 0.012 0.000 0.306 347 F C 1.367 177.222 175.800 0.091 0.000 1.162 347 F CA -0.291 57.731 58.000 0.038 0.000 1.327 347 F CB 0.460 39.432 39.000 -0.047 0.000 0.953 347 F HN -0.157 nan 8.300 nan 0.000 0.507 348 S N 0.263 116.054 115.700 0.150 0.000 2.368 348 S HA -0.215 4.263 4.470 0.015 0.000 0.225 348 S C 2.021 176.702 174.600 0.135 0.000 1.030 348 S CA 1.706 59.981 58.200 0.125 0.000 0.999 348 S CB -0.253 62.981 63.200 0.057 0.000 0.844 348 S HN 0.694 nan 8.310 nan 0.000 0.459 349 E N 0.075 120.348 120.200 0.121 0.000 2.489 349 E HA 0.083 4.442 4.350 0.015 0.000 0.193 349 E C 0.564 177.239 176.600 0.125 0.000 1.057 349 E CA -0.240 56.211 56.400 0.084 0.000 0.866 349 E CB -0.153 29.559 29.700 0.020 0.000 0.916 349 E HN 0.426 nan 8.360 nan 0.000 0.500 350 F N 0.000 120.005 119.950 0.092 0.000 2.286 350 F HA 0.000 4.529 4.527 0.004 0.000 0.279 350 F CA 0.000 58.064 58.000 0.106 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