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 1tlb_1_S DATA FIRST_RESID 3 DATA SEQUENCE APQDPRNLPI RQQMEALIRR KQAEITQGLE SIDTVKFHAD TWTRGNDGGG DATA SEQUENCE GTSMVIQDGT TFEKGGVNVS VVYGQLSPAA VSAMKADHKN LRLPEDPKTG DATA SEQUENCE LPVTDGVKFF ACGLSMVIHP VNPHAPTTHL NYRYFETWNQ DGTPQTWWFG DATA SEQUENCE GGADLTPSYL YEEDGQLFHQ LHKDALDKHD TALYPRFKKW CDEYFYITHR DATA SEQUENCE KETRGIGGIF FDDYDERDPQ EILKMVEDCF DAFLPSYLTI VKRRKDMPYT DATA SEQUENCE KEEQQWQAIR RGRYVEFNLI YDRGTQFGLR TPGSRVESIL MSLPEHASWL DATA SEQUENCE YNHHPAPGSR EAKLLEVTTK PREWVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.216 177.584 -0.614 0.000 1.274 3 A CA 0.000 51.394 52.037 -1.071 0.000 0.836 3 A CB 0.000 18.681 19.000 -0.531 0.000 0.831 4 P HA 0.167 nan 4.420 nan 0.000 0.262 4 P C 0.243 177.343 177.300 -0.333 0.000 1.182 4 P CA 0.271 63.093 63.100 -0.463 0.000 0.761 4 P CB 0.624 31.997 31.700 -0.546 0.000 0.795 5 Q N 0.626 120.276 119.800 -0.249 0.000 2.356 5 Q HA 0.024 4.363 4.340 -0.000 0.000 0.205 5 Q C -0.078 175.851 176.000 -0.119 0.000 0.901 5 Q CA 0.148 55.849 55.803 -0.171 0.000 0.938 5 Q CB -0.330 28.326 28.738 -0.136 0.000 1.081 5 Q HN 0.557 nan 8.270 nan 0.000 0.517 6 D N 2.161 122.492 120.400 -0.114 0.000 2.982 6 D HA -0.124 4.516 4.640 -0.000 0.000 0.222 6 D C -1.506 174.810 176.300 0.027 0.000 1.124 6 D CA -0.303 53.703 54.000 0.010 0.000 0.810 6 D CB 0.967 41.887 40.800 0.200 0.000 1.152 6 D HN 0.016 nan 8.370 nan 0.000 0.538 7 P HA -0.126 nan 4.420 nan 0.000 0.216 7 P C 1.330 178.627 177.300 -0.005 0.000 1.153 7 P CA 0.653 63.748 63.100 -0.009 0.000 0.844 7 P CB 0.095 31.792 31.700 -0.006 0.000 0.787 8 R N 0.018 120.538 120.500 0.034 0.000 2.117 8 R HA -0.122 4.218 4.340 -0.000 0.000 0.243 8 R C 0.742 177.019 176.300 -0.039 0.000 1.143 8 R CA 1.615 57.724 56.100 0.014 0.000 0.968 8 R CB -0.336 29.994 30.300 0.049 0.000 0.863 8 R HN 0.147 nan 8.270 nan 0.000 0.444 9 N N 0.035 118.704 118.700 -0.052 0.000 2.170 9 N HA -0.025 4.715 4.740 -0.000 0.000 0.222 9 N C 1.062 176.456 175.510 -0.194 0.000 1.218 9 N CA -0.062 52.902 53.050 -0.144 0.000 0.889 9 N CB 0.545 38.953 38.487 -0.131 0.000 1.083 9 N HN 0.106 nan 8.380 nan 0.000 0.520 10 L N 2.637 123.771 121.223 -0.148 0.000 2.013 10 L HA -0.033 4.306 4.340 -0.000 0.000 0.212 10 L C -0.948 175.799 176.870 -0.205 0.000 1.073 10 L CA 2.323 57.047 54.840 -0.194 0.000 0.753 10 L CB -1.252 40.722 42.059 -0.142 0.000 0.890 10 L HN -0.023 nan 8.230 nan 0.000 0.432 11 P HA -0.208 nan 4.420 nan 0.000 0.216 11 P C 1.944 179.125 177.300 -0.198 0.000 1.157 11 P CA 1.619 64.626 63.100 -0.154 0.000 0.880 11 P CB -0.154 31.471 31.700 -0.125 0.000 0.791 12 I N -0.725 119.681 120.570 -0.273 0.000 2.163 12 I HA -0.215 3.955 4.170 -0.000 0.000 0.243 12 I C 2.332 178.160 176.117 -0.481 0.000 1.085 12 I CA 1.610 62.678 61.300 -0.386 0.000 1.347 12 I CB -1.527 36.132 38.000 -0.569 0.000 1.044 12 I HN 0.022 nan 8.210 nan 0.000 0.408 13 R N 0.144 120.338 120.500 -0.511 0.000 2.081 13 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 13 R C 2.229 178.426 176.300 -0.172 0.000 1.131 13 R CA 0.989 56.835 56.100 -0.422 0.000 0.960 13 R CB -0.297 29.602 30.300 -0.668 0.000 0.856 13 R HN 0.474 nan 8.270 nan 0.000 0.436 14 Q N 0.995 120.690 119.800 -0.176 0.000 2.020 14 Q HA -0.172 4.168 4.340 -0.000 0.000 0.202 14 Q C 2.139 178.094 176.000 -0.074 0.000 0.982 14 Q CA 1.599 57.342 55.803 -0.100 0.000 0.838 14 Q CB -0.222 28.450 28.738 -0.110 0.000 0.899 14 Q HN 0.483 nan 8.270 nan 0.000 0.423 15 Q N -0.195 119.547 119.800 -0.095 0.000 2.135 15 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 15 Q C 2.011 177.993 176.000 -0.030 0.000 0.981 15 Q CA 1.564 57.328 55.803 -0.066 0.000 0.856 15 Q CB -0.162 28.531 28.738 -0.075 0.000 0.902 15 Q HN 0.207 nan 8.270 nan 0.000 0.425 16 M N 0.695 120.276 119.600 -0.031 0.000 2.200 16 M HA -0.144 4.336 4.480 -0.000 0.000 0.265 16 M C 1.773 178.115 176.300 0.069 0.000 1.066 16 M CA 1.637 56.972 55.300 0.059 0.000 1.127 16 M CB -0.065 32.563 32.600 0.046 0.000 1.379 16 M HN 0.118 nan 8.290 nan 0.000 0.420 17 E N -0.494 119.735 120.200 0.050 0.000 2.051 17 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 17 E C 1.886 178.487 176.600 0.002 0.000 0.991 17 E CA 1.318 57.746 56.400 0.047 0.000 0.799 17 E CB -0.199 29.539 29.700 0.063 0.000 0.748 17 E HN 0.582 nan 8.360 nan 0.000 0.449 18 A N 1.233 124.042 122.820 -0.018 0.000 1.883 18 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 18 A C 2.163 179.706 177.584 -0.068 0.000 1.186 18 A CA 1.496 53.508 52.037 -0.043 0.000 0.624 18 A CB -0.852 18.121 19.000 -0.046 0.000 0.822 18 A HN 0.391 nan 8.150 nan 0.000 0.444 19 L N 0.836 122.022 121.223 -0.062 0.000 1.990 19 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 19 L C 2.437 179.184 176.870 -0.204 0.000 1.072 19 L CA 2.564 57.333 54.840 -0.117 0.000 0.755 19 L CB -0.613 41.424 42.059 -0.037 0.000 0.889 19 L HN 0.625 nan 8.230 nan 0.000 0.432 20 I N -3.106 117.413 120.570 -0.084 0.000 2.394 20 I HA -0.229 3.940 4.170 -0.000 0.000 0.251 20 I C 2.447 178.492 176.117 -0.120 0.000 1.136 20 I CA 1.179 62.432 61.300 -0.078 0.000 1.425 20 I CB -0.619 37.452 38.000 0.118 0.000 1.079 20 I HN 0.224 nan 8.210 nan 0.000 0.425 21 R N 1.016 121.462 120.500 -0.089 0.000 2.081 21 R HA -0.069 4.271 4.340 -0.000 0.000 0.235 21 R C 2.550 178.775 176.300 -0.125 0.000 1.131 21 R CA 1.324 57.371 56.100 -0.088 0.000 0.960 21 R CB -0.409 29.854 30.300 -0.063 0.000 0.856 21 R HN 0.453 nan 8.270 nan 0.000 0.436 22 R N 0.779 121.187 120.500 -0.153 0.000 2.080 22 R HA -0.111 4.229 4.340 -0.000 0.000 0.236 22 R C 2.132 178.304 176.300 -0.214 0.000 1.137 22 R CA 1.333 57.333 56.100 -0.167 0.000 0.943 22 R CB -0.085 30.106 30.300 -0.181 0.000 0.846 22 R HN 0.064 nan 8.270 nan 0.000 0.431 23 K N 0.669 120.862 120.400 -0.345 0.000 2.211 23 K HA -0.169 4.151 4.320 -0.000 0.000 0.203 23 K C 1.943 178.393 176.600 -0.251 0.000 1.050 23 K CA 0.963 57.002 56.287 -0.413 0.000 0.945 23 K CB -0.174 31.734 32.500 -0.987 0.000 0.732 23 K HN 0.375 nan 8.250 nan 0.000 0.451 24 Q N 0.670 120.351 119.800 -0.199 0.000 2.084 24 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 24 Q C 1.956 177.848 176.000 -0.180 0.000 0.978 24 Q CA 1.519 57.226 55.803 -0.160 0.000 0.844 24 Q CB -0.045 28.627 28.738 -0.110 0.000 0.898 24 Q HN 0.247 nan 8.270 nan 0.000 0.426 25 A N 1.418 124.151 122.820 -0.146 0.000 1.877 25 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 25 A C 1.894 179.411 177.584 -0.111 0.000 1.186 25 A CA 1.735 53.700 52.037 -0.119 0.000 0.620 25 A CB -0.723 18.224 19.000 -0.089 0.000 0.822 25 A HN 0.727 nan 8.150 nan 0.000 0.443 26 E N -0.196 119.938 120.200 -0.110 0.000 2.072 26 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 26 E C 1.854 178.430 176.600 -0.040 0.000 0.982 26 E CA 1.117 57.475 56.400 -0.069 0.000 0.803 26 E CB -0.408 29.247 29.700 -0.075 0.000 0.755 26 E HN 0.584 nan 8.360 nan 0.000 0.453 27 I N 2.255 122.786 120.570 -0.065 0.000 2.226 27 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 27 I C 2.680 178.739 176.117 -0.097 0.000 1.100 27 I CA 1.795 63.083 61.300 -0.020 0.000 1.374 27 I CB -0.686 37.282 38.000 -0.052 0.000 1.057 27 I HN 0.362 nan 8.210 nan 0.000 0.413 28 T N -1.643 112.737 114.554 -0.291 0.000 2.833 28 T HA -0.206 4.144 4.350 -0.000 0.000 0.269 28 T C 1.811 176.464 174.700 -0.079 0.000 1.054 28 T CA 0.965 62.762 62.100 -0.505 0.000 1.135 28 T CB -0.322 68.056 68.868 -0.818 0.000 0.869 28 T HN 0.364 nan 8.240 nan 0.000 0.466 29 Q N 0.929 120.715 119.800 -0.023 0.000 2.016 29 Q HA -0.025 4.315 4.340 -0.000 0.000 0.200 29 Q C 2.794 178.859 176.000 0.109 0.000 0.978 29 Q CA 1.715 57.553 55.803 0.058 0.000 0.833 29 Q CB -0.824 27.931 28.738 0.029 0.000 0.895 29 Q HN 0.698 nan 8.270 nan 0.000 0.427 30 G N 1.073 109.934 108.800 0.101 0.000 2.476 30 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 30 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 30 G C 1.437 176.468 174.900 0.219 0.000 1.164 30 G CA 0.773 45.960 45.100 0.144 0.000 0.768 30 G HN 0.227 nan 8.290 nan 0.000 0.560 31 L N -0.223 121.159 121.223 0.264 0.000 2.141 31 L HA 0.010 4.350 4.340 -0.000 0.000 0.209 31 L C 2.833 179.994 176.870 0.485 0.000 1.094 31 L CA 0.986 56.069 54.840 0.405 0.000 0.763 31 L CB -0.299 41.955 42.059 0.325 0.000 0.908 31 L HN 0.276 nan 8.230 nan 0.000 0.437 32 E N -0.264 120.164 120.200 0.381 0.000 2.150 32 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 32 E C 2.223 178.958 176.600 0.225 0.000 0.985 32 E CA 1.263 57.860 56.400 0.328 0.000 0.814 32 E CB 0.028 29.899 29.700 0.286 0.000 0.752 32 E HN 0.471 nan 8.360 nan 0.000 0.466 33 S N 1.009 116.823 115.700 0.189 0.000 2.500 33 S HA -0.114 4.355 4.470 -0.000 0.000 0.239 33 S C 1.675 176.345 174.600 0.116 0.000 0.989 33 S CA 0.763 59.042 58.200 0.131 0.000 0.951 33 S CB -0.541 62.724 63.200 0.107 0.000 0.759 33 S HN 0.447 nan 8.310 nan 0.000 0.523 34 I N -2.622 118.040 120.570 0.152 0.000 3.833 34 I HA 0.558 4.728 4.170 -0.000 0.000 0.328 34 I C -0.447 175.687 176.117 0.028 0.000 1.554 34 I CA -0.593 60.754 61.300 0.079 0.000 1.116 34 I CB 0.248 38.286 38.000 0.064 0.000 1.182 34 I HN -0.059 nan 8.210 nan 0.000 0.459 35 D N 1.129 121.581 120.400 0.088 0.000 2.614 35 D HA 0.381 5.021 4.640 -0.000 0.000 0.264 35 D C 0.164 176.504 176.300 0.066 0.000 1.092 35 D CA -0.007 54.023 54.000 0.050 0.000 1.071 35 D CB 2.580 43.468 40.800 0.146 0.000 1.443 35 D HN 0.128 nan 8.370 nan 0.000 0.528 36 T N -1.540 113.044 114.554 0.050 0.000 3.258 36 T HA 0.537 4.887 4.350 -0.000 0.000 0.263 36 T C -0.011 174.729 174.700 0.067 0.000 0.983 36 T CA -0.362 61.769 62.100 0.051 0.000 0.907 36 T CB -0.288 68.598 68.868 0.031 0.000 1.096 36 T HN 0.096 nan 8.240 nan 0.000 0.556 37 V N 0.264 120.233 119.914 0.092 0.000 3.204 37 V HA 0.529 4.648 4.120 -0.000 0.000 0.298 37 V C -1.624 174.550 176.094 0.133 0.000 1.328 37 V CA -1.085 61.275 62.300 0.099 0.000 1.035 37 V CB 2.778 34.638 31.823 0.062 0.000 1.095 37 V HN 0.200 nan 8.190 nan 0.000 0.442 38 K N 1.632 122.136 120.400 0.173 0.000 2.267 38 K HA 0.607 4.927 4.320 -0.000 0.000 0.246 38 K C -0.966 175.788 176.600 0.257 0.000 0.954 38 K CA -0.536 55.876 56.287 0.209 0.000 0.824 38 K CB 1.791 34.369 32.500 0.129 0.000 1.167 38 K HN 0.430 nan 8.250 nan 0.000 0.431 39 F N 1.490 121.560 119.950 0.200 0.000 2.529 39 F HA 0.071 4.597 4.527 -0.000 0.000 0.365 39 F C 0.782 176.714 175.800 0.219 0.000 1.102 39 F CA 0.590 58.722 58.000 0.220 0.000 1.271 39 F CB 0.412 39.479 39.000 0.112 0.000 1.120 39 F HN 0.340 nan 8.300 nan 0.000 0.579 40 H N 1.174 120.360 119.070 0.194 0.000 2.495 40 H HA 0.655 5.211 4.556 -0.000 0.000 0.348 40 H C -0.541 174.876 175.328 0.150 0.000 1.113 40 H CA -0.979 55.148 56.048 0.132 0.000 1.195 40 H CB 1.488 31.293 29.762 0.072 0.000 1.521 40 H HN 0.653 nan 8.280 nan 0.000 0.509 41 A N 2.435 125.376 122.820 0.201 0.000 2.312 41 A HA 0.581 4.901 4.320 -0.000 0.000 0.326 41 A C -0.835 176.838 177.584 0.147 0.000 1.172 41 A CA -0.624 51.508 52.037 0.159 0.000 0.821 41 A CB 0.461 19.520 19.000 0.099 0.000 1.166 41 A HN 0.706 nan 8.150 nan 0.000 0.493 42 D N 1.237 121.732 120.400 0.159 0.000 2.696 42 D HA 0.443 5.083 4.640 -0.000 0.000 0.251 42 D C -0.918 175.504 176.300 0.204 0.000 1.188 42 D CA 0.077 54.176 54.000 0.165 0.000 0.876 42 D CB 1.911 42.814 40.800 0.172 0.000 1.334 42 D HN 0.349 nan 8.370 nan 0.000 0.540 43 T N 2.884 117.524 114.554 0.143 0.000 2.824 43 T HA 0.584 4.934 4.350 -0.000 0.000 0.280 43 T C -0.423 174.352 174.700 0.125 0.000 0.995 43 T CA -0.798 61.338 62.100 0.060 0.000 1.009 43 T CB 0.928 69.785 68.868 -0.018 0.000 0.955 43 T HN 0.326 nan 8.240 nan 0.000 0.452 44 W N 1.114 122.416 121.300 0.003 0.000 3.029 44 W HA 0.725 5.385 4.660 -0.000 0.000 0.339 44 W C -1.099 175.410 176.519 -0.017 0.000 1.198 44 W CA -1.037 56.306 57.345 -0.004 0.000 1.148 44 W CB 1.005 30.464 29.460 -0.002 0.000 1.451 44 W HN 0.565 nan 8.180 nan 0.000 0.564 45 T N 0.694 115.355 114.554 0.179 0.000 2.908 45 T HA 0.336 4.686 4.350 -0.000 0.000 0.290 45 T C 0.910 175.796 174.700 0.309 0.000 1.034 45 T CA -0.498 61.615 62.100 0.022 0.000 1.010 45 T CB 1.964 70.821 68.868 -0.019 0.000 1.068 45 T HN 0.526 nan 8.240 nan 0.000 0.481 46 R N 1.588 122.209 120.500 0.201 0.000 2.120 46 R HA 0.190 4.530 4.340 -0.000 0.000 0.234 46 R C 0.928 177.288 176.300 0.100 0.000 1.123 46 R CA 1.073 57.301 56.100 0.213 0.000 0.975 46 R CB -0.313 30.046 30.300 0.097 0.000 0.866 46 R HN 0.971 nan 8.270 nan 0.000 0.446 47 G N 0.773 109.605 108.800 0.053 0.000 3.233 47 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 47 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 47 G C -1.007 173.904 174.900 0.019 0.000 1.153 47 G CA -0.891 44.231 45.100 0.036 0.000 0.853 47 G HN 0.208 nan 8.290 nan 0.000 0.582 48 N N 0.915 119.625 118.700 0.016 0.000 2.479 48 N HA 0.328 5.068 4.740 -0.000 0.000 0.257 48 N C 0.886 176.404 175.510 0.012 0.000 1.232 48 N CA 1.397 54.453 53.050 0.010 0.000 0.920 48 N CB 0.640 39.134 38.487 0.012 0.000 1.105 48 N HN 0.881 nan 8.380 nan 0.000 0.444 49 D N 0.123 120.529 120.400 0.010 0.000 3.099 49 D HA -0.117 4.522 4.640 -0.000 0.000 0.213 49 D C 0.537 176.863 176.300 0.044 0.000 1.121 49 D CA 1.318 55.355 54.000 0.061 0.000 0.951 49 D CB -1.232 39.612 40.800 0.075 0.000 1.102 49 D HN 0.720 nan 8.370 nan 0.000 0.423 50 G N -0.899 107.812 108.800 -0.148 0.000 3.393 50 G HA2 0.543 4.503 3.960 -0.000 0.000 0.255 50 G HA3 0.543 4.503 3.960 -0.000 0.000 0.255 50 G C 1.089 175.483 174.900 -0.843 0.000 1.097 50 G CA 0.702 45.557 45.100 -0.409 0.000 0.780 50 G HN 0.996 nan 8.290 nan 0.000 0.540 51 G N -0.710 107.636 108.800 -0.756 0.000 2.496 51 G HA2 0.390 4.350 3.960 -0.000 0.000 0.243 51 G HA3 0.390 4.350 3.960 -0.000 0.000 0.243 51 G C 0.483 175.092 174.900 -0.485 0.000 1.176 51 G CA 0.270 44.954 45.100 -0.693 0.000 0.940 51 G HN 1.975 nan 8.290 nan 0.000 0.573 52 G N -2.578 105.848 108.800 -0.624 0.000 2.373 52 G HA2 0.744 4.703 3.960 -0.000 0.000 0.250 52 G HA3 0.744 4.703 3.960 -0.000 0.000 0.250 52 G C 0.231 174.345 174.900 -1.311 0.000 1.304 52 G CA 1.088 45.444 45.100 -1.240 0.000 0.948 52 G HN 2.776 nan 8.290 nan 0.000 0.474 53 G N -2.287 105.431 108.800 -1.805 0.000 2.554 53 G HA2 0.657 4.617 3.960 -0.000 0.000 0.306 53 G HA3 0.657 4.617 3.960 -0.000 0.000 0.306 53 G C -1.573 172.950 174.900 -0.629 0.000 1.320 53 G CA 0.589 45.180 45.100 -0.849 0.000 0.800 53 G HN 1.161 nan 8.290 nan 0.000 0.481 54 T N 1.199 115.671 114.554 -0.135 0.000 2.906 54 T HA 0.597 4.947 4.350 -0.000 0.000 0.302 54 T C -0.199 174.608 174.700 0.178 0.000 1.002 54 T CA -0.196 61.918 62.100 0.023 0.000 0.988 54 T CB 1.148 70.003 68.868 -0.023 0.000 0.972 54 T HN 0.503 nan 8.240 nan 0.000 0.447 55 S N 4.103 119.979 115.700 0.293 0.000 2.537 55 S HA 0.554 5.024 4.470 -0.000 0.000 0.275 55 S C -0.095 174.625 174.600 0.200 0.000 1.272 55 S CA -0.671 57.676 58.200 0.245 0.000 1.050 55 S CB 0.524 63.867 63.200 0.238 0.000 0.961 55 S HN 0.584 nan 8.310 nan 0.000 0.496 56 M N 3.233 122.955 119.600 0.204 0.000 2.197 56 M HA 0.431 4.911 4.480 -0.000 0.000 0.301 56 M C -1.424 175.154 176.300 0.464 0.000 0.987 56 M CA -0.636 54.845 55.300 0.302 0.000 0.921 56 M CB 1.822 34.549 32.600 0.212 0.000 1.569 56 M HN 0.268 nan 8.290 nan 0.000 0.431 57 V N 4.451 124.587 119.914 0.370 0.000 2.540 57 V HA 0.575 4.695 4.120 -0.000 0.000 0.302 57 V C -0.618 175.373 176.094 -0.172 0.000 1.035 57 V CA -0.728 61.655 62.300 0.138 0.000 0.873 57 V CB 2.528 34.388 31.823 0.061 0.000 0.992 57 V HN 0.821 nan 8.190 nan 0.000 0.428 58 I N 3.903 124.151 120.570 -0.538 0.000 2.474 58 I HA 0.618 4.788 4.170 -0.000 0.000 0.294 58 I C -0.602 175.359 176.117 -0.260 0.000 1.005 58 I CA -0.101 60.831 61.300 -0.614 0.000 1.113 58 I CB 1.682 38.938 38.000 -1.240 0.000 1.289 58 I HN 0.793 nan 8.210 nan 0.000 0.436 59 Q N 5.082 124.774 119.800 -0.181 0.000 2.511 59 Q HA 0.328 4.668 4.340 -0.000 0.000 0.289 59 Q C -1.180 174.785 176.000 -0.058 0.000 1.021 59 Q CA -0.929 54.817 55.803 -0.095 0.000 0.785 59 Q CB 1.784 30.459 28.738 -0.105 0.000 1.472 59 Q HN 0.678 nan 8.270 nan 0.000 0.411 60 D N -0.367 120.021 120.400 -0.019 0.000 2.811 60 D HA -0.164 4.476 4.640 -0.000 0.000 0.231 60 D C 0.288 176.596 176.300 0.013 0.000 1.157 60 D CA 1.422 55.423 54.000 0.002 0.000 0.716 60 D CB -1.588 39.207 40.800 -0.010 0.000 1.077 60 D HN 0.767 nan 8.370 nan 0.000 0.428 61 G N -0.088 108.728 108.800 0.027 0.000 2.683 61 G HA2 0.296 4.256 3.960 -0.000 0.000 0.260 61 G HA3 0.296 4.256 3.960 -0.000 0.000 0.260 61 G C 1.299 176.204 174.900 0.008 0.000 1.238 61 G CA 0.484 45.602 45.100 0.030 0.000 0.934 61 G HN 0.176 nan 8.290 nan 0.000 0.534 62 T N -3.074 111.472 114.554 -0.014 0.000 3.035 62 T HA 0.010 4.360 4.350 -0.000 0.000 0.259 62 T C 2.039 176.688 174.700 -0.084 0.000 1.078 62 T CA 1.574 63.658 62.100 -0.026 0.000 1.132 62 T CB -0.030 68.827 68.868 -0.019 0.000 0.900 62 T HN 0.357 nan 8.240 nan 0.000 0.480 63 T N 0.727 115.172 114.554 -0.182 0.000 2.988 63 T HA 0.337 4.687 4.350 -0.000 0.000 0.240 63 T C 0.021 174.452 174.700 -0.448 0.000 1.014 63 T CA 0.166 62.009 62.100 -0.428 0.000 1.155 63 T CB -0.173 68.228 68.868 -0.778 0.000 0.872 63 T HN 0.361 nan 8.240 nan 0.000 0.440 64 F N 1.762 121.738 119.950 0.044 0.000 2.388 64 F HA 0.418 4.945 4.527 -0.000 0.000 0.358 64 F C 1.372 177.181 175.800 0.016 0.000 1.122 64 F CA -0.928 57.100 58.000 0.047 0.000 1.056 64 F CB 1.683 40.718 39.000 0.059 0.000 1.155 64 F HN 0.055 nan 8.300 nan 0.000 0.461 65 E N 3.001 123.316 120.200 0.192 0.000 2.051 65 E HA -0.042 4.308 4.350 -0.000 0.000 0.189 65 E C 0.217 176.859 176.600 0.069 0.000 0.979 65 E CA 0.913 57.373 56.400 0.099 0.000 0.803 65 E CB 0.422 30.169 29.700 0.078 0.000 0.761 65 E HN 0.522 nan 8.360 nan 0.000 0.451 66 K N -1.041 119.424 120.400 0.108 0.000 2.502 66 K HA 0.544 4.864 4.320 -0.000 0.000 0.257 66 K C -1.562 175.097 176.600 0.097 0.000 0.938 66 K CA -0.349 55.980 56.287 0.071 0.000 0.819 66 K CB 2.224 34.755 32.500 0.052 0.000 1.333 66 K HN 0.161 nan 8.250 nan 0.000 0.434 67 G N 0.702 109.516 108.800 0.024 0.000 2.752 67 G HA2 0.545 4.505 3.960 -0.000 0.000 0.298 67 G HA3 0.545 4.505 3.960 -0.000 0.000 0.298 67 G C -1.409 173.544 174.900 0.089 0.000 1.434 67 G CA -0.598 44.511 45.100 0.014 0.000 1.004 67 G HN 0.669 nan 8.290 nan 0.000 0.560 68 G N -0.757 108.126 108.800 0.137 0.000 2.591 68 G HA2 0.670 4.630 3.960 -0.000 0.000 0.306 68 G HA3 0.670 4.630 3.960 -0.000 0.000 0.306 68 G C -1.239 173.759 174.900 0.164 0.000 1.334 68 G CA -0.708 44.515 45.100 0.205 0.000 0.981 68 G HN 1.163 nan 8.290 nan 0.000 0.491 69 V N 2.844 122.856 119.914 0.163 0.000 2.385 69 V HA 0.375 4.494 4.120 -0.000 0.000 0.277 69 V C -0.999 175.116 176.094 0.035 0.000 1.012 69 V CA -1.201 61.096 62.300 -0.004 0.000 0.832 69 V CB 0.965 32.661 31.823 -0.213 0.000 1.028 69 V HN 0.641 nan 8.190 nan 0.000 0.436 70 N N 2.737 121.474 118.700 0.062 0.000 2.361 70 N HA 0.710 5.450 4.740 -0.000 0.000 0.302 70 N C -0.843 174.723 175.510 0.094 0.000 1.074 70 N CA -0.387 52.730 53.050 0.111 0.000 0.850 70 N CB 2.658 41.235 38.487 0.150 0.000 1.228 70 N HN 0.341 nan 8.380 nan 0.000 0.491 71 V N 1.013 120.986 119.914 0.098 0.000 2.540 71 V HA 0.624 4.744 4.120 -0.000 0.000 0.302 71 V C -0.513 175.620 176.094 0.065 0.000 1.035 71 V CA -0.580 61.757 62.300 0.062 0.000 0.873 71 V CB 1.617 33.448 31.823 0.013 0.000 0.992 71 V HN 0.870 nan 8.190 nan 0.000 0.428 72 S N 3.898 119.624 115.700 0.043 0.000 2.538 72 S HA 0.833 5.303 4.470 -0.000 0.000 0.288 72 S C -1.196 173.333 174.600 -0.119 0.000 1.108 72 S CA -0.758 57.437 58.200 -0.009 0.000 0.971 72 S CB 1.948 65.258 63.200 0.184 0.000 1.041 72 S HN 0.399 nan 8.310 nan 0.000 0.483 73 V N 2.822 122.614 119.914 -0.203 0.000 2.409 73 V HA 0.684 4.804 4.120 -0.000 0.000 0.290 73 V C -0.713 175.196 176.094 -0.308 0.000 1.017 73 V CA -0.506 61.654 62.300 -0.234 0.000 0.841 73 V CB 1.197 32.994 31.823 -0.043 0.000 1.003 73 V HN 0.841 nan 8.190 nan 0.000 0.426 74 V N 6.229 125.881 119.914 -0.437 0.000 2.925 74 V HA 0.831 4.950 4.120 -0.000 0.000 0.311 74 V C -1.446 174.290 176.094 -0.596 0.000 1.104 74 V CA -0.556 61.442 62.300 -0.503 0.000 0.954 74 V CB 2.475 34.207 31.823 -0.153 0.000 1.022 74 V HN 0.910 nan 8.190 nan 0.000 0.427 75 Y N 1.744 121.755 120.300 -0.481 0.000 2.662 75 Y HA 0.933 5.483 4.550 -0.000 0.000 0.334 75 Y C -0.077 175.589 175.900 -0.390 0.000 1.185 75 Y CA -0.233 57.457 58.100 -0.684 0.000 1.074 75 Y CB 1.186 39.514 38.460 -0.220 0.000 1.330 75 Y HN 1.199 nan 8.280 nan 0.000 0.458 76 G N 0.522 109.250 108.800 -0.121 0.000 2.288 76 G HA2 0.155 4.115 3.960 -0.000 0.000 0.227 76 G HA3 0.155 4.115 3.960 -0.000 0.000 0.227 76 G C -1.844 173.274 174.900 0.364 0.000 1.339 76 G CA -1.189 44.005 45.100 0.156 0.000 1.057 76 G HN 0.749 nan 8.290 nan 0.000 0.470 77 Q N 0.275 120.270 119.800 0.324 0.000 2.314 77 Q HA 0.486 4.826 4.340 -0.000 0.000 0.258 77 Q C 0.131 176.349 176.000 0.364 0.000 0.954 77 Q CA -0.304 55.678 55.803 0.298 0.000 0.890 77 Q CB 1.684 30.526 28.738 0.172 0.000 1.210 77 Q HN 0.446 nan 8.270 nan 0.000 0.410 78 L N 2.664 124.074 121.223 0.311 0.000 2.325 78 L HA 0.135 4.475 4.340 -0.000 0.000 0.284 78 L C -0.044 176.852 176.870 0.042 0.000 1.089 78 L CA 0.188 55.099 54.840 0.118 0.000 0.836 78 L CB 0.910 43.053 42.059 0.141 0.000 1.184 78 L HN 0.656 nan 8.230 nan 0.000 0.444 79 S N 6.641 122.318 115.700 -0.037 0.000 2.546 79 S HA 0.083 4.553 4.470 -0.000 0.000 0.290 79 S C -1.308 173.270 174.600 -0.037 0.000 1.290 79 S CA -0.965 57.209 58.200 -0.044 0.000 1.069 79 S CB 0.916 64.054 63.200 -0.103 0.000 0.846 79 S HN 0.511 nan 8.310 nan 0.000 0.495 80 P HA -0.028 nan 4.420 nan 0.000 0.218 80 P C 1.041 178.323 177.300 -0.029 0.000 1.149 80 P CA 1.191 64.287 63.100 -0.008 0.000 0.817 80 P CB 0.019 31.720 31.700 0.002 0.000 0.785 81 A N -0.352 122.441 122.820 -0.044 0.000 2.066 81 A HA 0.101 4.420 4.320 -0.000 0.000 0.218 81 A C 2.236 179.779 177.584 -0.068 0.000 1.157 81 A CA 1.503 53.506 52.037 -0.056 0.000 0.670 81 A CB -1.264 17.701 19.000 -0.059 0.000 0.804 81 A HN 0.196 nan 8.150 nan 0.000 0.453 82 A N -0.391 122.379 122.820 -0.083 0.000 1.898 82 A HA 0.129 4.449 4.320 -0.000 0.000 0.214 82 A C 2.089 179.699 177.584 0.043 0.000 1.183 82 A CA 1.280 53.284 52.037 -0.056 0.000 0.622 82 A CB -0.928 17.933 19.000 -0.232 0.000 0.824 82 A HN 0.342 nan 8.150 nan 0.000 0.444 83 V N 1.393 121.292 119.914 -0.025 0.000 2.240 83 V HA -0.428 3.692 4.120 -0.000 0.000 0.257 83 V C 2.994 178.900 176.094 -0.315 0.000 1.067 83 V CA 3.032 65.272 62.300 -0.098 0.000 1.067 83 V CB -1.486 30.288 31.823 -0.082 0.000 0.683 83 V HN 0.828 nan 8.190 nan 0.000 0.461 84 S N 0.887 116.309 115.700 -0.463 0.000 2.400 84 S HA -0.157 4.312 4.470 -0.000 0.000 0.232 84 S C 1.843 176.248 174.600 -0.324 0.000 1.025 84 S CA 1.490 59.236 58.200 -0.757 0.000 0.993 84 S CB -0.605 62.360 63.200 -0.390 0.000 0.808 84 S HN 0.797 nan 8.310 nan 0.000 0.478 85 A N 1.027 123.779 122.820 -0.113 0.000 2.218 85 A HA 0.415 4.734 4.320 -0.000 0.000 0.209 85 A C 2.077 179.633 177.584 -0.048 0.000 1.168 85 A CA 0.331 52.377 52.037 0.016 0.000 0.804 85 A CB -0.643 18.435 19.000 0.130 0.000 0.834 85 A HN 0.547 nan 8.150 nan 0.000 0.482 86 M N -0.714 118.768 119.600 -0.196 0.000 2.159 86 M HA -0.017 4.463 4.480 -0.000 0.000 0.263 86 M C 0.267 176.285 176.300 -0.470 0.000 1.063 86 M CA 1.390 56.336 55.300 -0.590 0.000 1.110 86 M CB -0.064 32.228 32.600 -0.514 0.000 1.374 86 M HN 0.063 nan 8.290 nan 0.000 0.411 87 K N -1.771 118.452 120.400 -0.296 0.000 2.546 87 K HA 0.451 4.771 4.320 -0.000 0.000 0.264 87 K C 0.149 176.702 176.600 -0.080 0.000 0.937 87 K CA -0.094 56.004 56.287 -0.314 0.000 0.833 87 K CB 2.009 34.201 32.500 -0.513 0.000 1.378 87 K HN -0.105 nan 8.250 nan 0.000 0.432 88 A N 1.343 124.142 122.820 -0.035 0.000 1.842 88 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 88 A C 0.468 178.097 177.584 0.075 0.000 1.206 88 A CA 1.943 54.051 52.037 0.119 0.000 0.630 88 A CB -0.249 18.915 19.000 0.273 0.000 0.839 88 A HN 0.680 nan 8.150 nan 0.000 0.447 89 D N -2.027 118.344 120.400 -0.049 0.000 2.505 89 D HA 0.406 5.046 4.640 -0.000 0.000 0.249 89 D C -0.156 176.021 176.300 -0.206 0.000 1.082 89 D CA -0.511 53.406 54.000 -0.138 0.000 0.839 89 D CB 0.668 41.365 40.800 -0.172 0.000 1.317 89 D HN 0.468 nan 8.370 nan 0.000 0.497 90 H N 2.044 121.003 119.070 -0.184 0.000 2.512 90 H HA 0.316 4.872 4.556 -0.000 0.000 0.276 90 H C 0.076 175.329 175.328 -0.126 0.000 1.126 90 H CA -0.324 55.609 56.048 -0.191 0.000 1.060 90 H CB 0.116 29.791 29.762 -0.145 0.000 1.646 90 H HN 0.269 nan 8.280 nan 0.000 0.571 91 K N 0.943 121.191 120.400 -0.254 0.000 2.458 91 K HA 0.071 4.391 4.320 -0.000 0.000 0.194 91 K C 0.087 176.617 176.600 -0.116 0.000 1.024 91 K CA 0.153 56.335 56.287 -0.175 0.000 1.108 91 K CB 0.161 32.546 32.500 -0.192 0.000 0.846 91 K HN 0.372 nan 8.250 nan 0.000 0.518 92 N N 0.105 118.727 118.700 -0.130 0.000 2.235 92 N HA 0.123 4.863 4.740 -0.000 0.000 0.209 92 N C 0.245 175.714 175.510 -0.070 0.000 1.122 92 N CA 0.022 52.999 53.050 -0.122 0.000 0.845 92 N CB 0.480 38.851 38.487 -0.194 0.000 1.004 92 N HN -0.018 nan 8.380 nan 0.000 0.499 93 L N -1.233 119.965 121.223 -0.041 0.000 2.801 93 L HA 0.529 4.869 4.340 -0.000 0.000 0.221 93 L C 1.188 178.072 176.870 0.024 0.000 1.895 93 L CA -0.821 54.030 54.840 0.019 0.000 2.760 93 L CB 0.450 42.543 42.059 0.056 0.000 2.629 93 L HN -0.025 nan 8.230 nan 0.000 0.670 94 R N -0.998 119.531 120.500 0.048 0.000 2.259 94 R HA -0.060 4.280 4.340 -0.000 0.000 0.026 94 R C -1.299 175.034 176.300 0.055 0.000 0.846 94 R CA 0.133 56.258 56.100 0.042 0.000 3.237 94 R CB 0.114 30.426 30.300 0.020 0.000 0.689 94 R HN 0.299 nan 8.270 nan 0.000 0.595 95 L N 2.821 124.077 121.223 0.056 0.000 2.827 95 L HA -0.026 4.314 4.340 -0.000 0.000 0.637 95 L C -2.412 174.486 176.870 0.047 0.000 1.007 95 L CA 0.866 55.743 54.840 0.061 0.000 1.336 95 L CB -0.255 41.850 42.059 0.078 0.000 1.826 95 L HN 0.498 nan 8.230 nan 0.000 0.871 96 P HA 0.037 nan 4.420 nan 0.000 0.256 96 P C 0.522 177.841 177.300 0.032 0.000 1.335 96 P CA 0.316 63.435 63.100 0.032 0.000 0.808 96 P CB 0.238 31.953 31.700 0.026 0.000 1.305 97 E N 1.224 121.446 120.200 0.038 0.000 2.373 97 E HA 0.073 4.422 4.350 -0.000 0.000 0.267 97 E C -0.522 176.096 176.600 0.030 0.000 1.032 97 E CA -0.007 56.415 56.400 0.036 0.000 0.889 97 E CB 0.553 30.278 29.700 0.043 0.000 0.984 97 E HN 0.126 nan 8.360 nan 0.000 0.425 98 D N 4.485 124.900 120.400 0.026 0.000 2.375 98 D HA 0.213 4.853 4.640 -0.000 0.000 0.247 98 D C -1.416 174.896 176.300 0.019 0.000 1.061 98 D CA -1.191 52.821 54.000 0.021 0.000 0.834 98 D CB 1.797 42.608 40.800 0.019 0.000 1.247 98 D HN 0.380 nan 8.370 nan 0.000 0.489 99 P HA 0.226 nan 4.420 nan 0.000 0.204 99 P C 0.659 177.966 177.300 0.012 0.000 1.144 99 P CA 0.430 63.538 63.100 0.015 0.000 0.901 99 P CB 1.711 33.419 31.700 0.014 0.000 0.746 100 K N -1.411 118.995 120.400 0.010 0.000 3.399 100 K HA 0.154 4.474 4.320 -0.000 0.000 0.266 100 K C 1.938 178.543 176.600 0.008 0.000 1.604 100 K CA 0.840 57.132 56.287 0.009 0.000 1.249 100 K CB -0.572 31.932 32.500 0.007 0.000 2.455 100 K HN -0.100 nan 8.250 nan 0.000 0.543 101 T N -0.140 114.417 114.554 0.006 0.000 2.778 101 T HA -0.081 4.269 4.350 -0.000 0.000 0.269 101 T C 1.370 176.074 174.700 0.006 0.000 1.050 101 T CA 1.665 63.768 62.100 0.005 0.000 1.137 101 T CB -0.088 68.783 68.868 0.004 0.000 0.860 101 T HN 0.664 nan 8.240 nan 0.000 0.468 102 G N 0.051 108.855 108.800 0.007 0.000 3.990 102 G HA2 0.099 4.059 3.960 -0.000 0.000 0.213 102 G HA3 0.099 4.059 3.960 -0.000 0.000 0.213 102 G C -0.045 174.860 174.900 0.008 0.000 0.849 102 G CA -0.787 44.317 45.100 0.007 0.000 0.857 102 G HN 0.434 nan 8.290 nan 0.000 0.484 103 L N 2.931 124.159 121.223 0.008 0.000 2.530 103 L HA 0.276 4.616 4.340 -0.000 0.000 0.273 103 L C -0.691 176.187 176.870 0.013 0.000 1.141 103 L CA -1.132 53.714 54.840 0.010 0.000 0.905 103 L CB 0.989 43.054 42.059 0.009 0.000 1.202 103 L HN 0.130 nan 8.230 nan 0.000 0.473 104 P HA 0.011 nan 4.420 nan 0.000 0.212 104 P C 0.569 177.883 177.300 0.024 0.000 1.131 104 P CA 0.270 63.382 63.100 0.019 0.000 0.901 104 P CB 0.372 32.083 31.700 0.018 0.000 0.788 105 V N 2.744 122.672 119.914 0.024 0.000 2.070 105 V HA 0.198 4.317 4.120 -0.000 0.000 0.239 105 V C 0.116 176.232 176.094 0.037 0.000 1.472 105 V CA 0.838 63.156 62.300 0.030 0.000 1.453 105 V CB -2.154 29.685 31.823 0.027 0.000 1.503 105 V HN 0.433 nan 8.190 nan 0.000 0.501 106 T N -1.263 113.315 114.554 0.039 0.000 3.128 106 T HA 0.560 4.910 4.350 -0.000 0.000 0.363 106 T C -0.971 173.759 174.700 0.049 0.000 1.610 106 T CA -0.745 61.382 62.100 0.046 0.000 1.126 106 T CB 3.041 71.931 68.868 0.036 0.000 1.416 106 T HN 0.339 nan 8.240 nan 0.000 0.480 107 D N 0.541 120.978 120.400 0.063 0.000 5.031 107 D HA 0.177 4.817 4.640 -0.000 0.000 0.352 107 D C 1.238 177.590 176.300 0.086 0.000 1.806 107 D CA 0.046 54.085 54.000 0.066 0.000 1.004 107 D CB -0.191 40.644 40.800 0.057 0.000 1.536 107 D HN 0.891 nan 8.370 nan 0.000 0.691 108 G N 1.077 109.930 108.800 0.087 0.000 3.194 108 G HA2 0.230 4.190 3.960 -0.000 0.000 0.208 108 G HA3 0.230 4.190 3.960 -0.000 0.000 0.208 108 G C 0.530 175.514 174.900 0.139 0.000 1.240 108 G CA 0.386 45.546 45.100 0.101 0.000 1.044 108 G HN 0.141 nan 8.290 nan 0.000 0.495 109 V N 1.481 121.494 119.914 0.165 0.000 2.649 109 V HA 0.337 4.457 4.120 -0.000 0.000 0.292 109 V C 0.169 176.450 176.094 0.312 0.000 1.055 109 V CA -0.526 61.913 62.300 0.231 0.000 1.023 109 V CB 1.455 33.409 31.823 0.219 0.000 0.992 109 V HN 0.459 nan 8.190 nan 0.000 0.480 110 K N 4.910 125.553 120.400 0.404 0.000 2.259 110 K HA 0.621 4.941 4.320 -0.000 0.000 0.249 110 K C -1.022 176.031 176.600 0.755 0.000 0.942 110 K CA -0.464 56.116 56.287 0.488 0.000 0.816 110 K CB 2.633 35.290 32.500 0.262 0.000 1.155 110 K HN 0.547 nan 8.250 nan 0.000 0.428 111 F N 0.442 120.693 119.950 0.502 0.000 2.588 111 F HA 0.762 5.289 4.527 -0.000 0.000 0.314 111 F C -1.716 174.466 175.800 0.637 0.000 1.069 111 F CA -1.369 56.985 58.000 0.589 0.000 0.931 111 F CB 1.810 41.100 39.000 0.483 0.000 1.260 111 F HN 0.508 nan 8.300 nan 0.000 0.465 112 F N 2.927 122.994 119.950 0.194 0.000 2.563 112 F HA 0.873 5.400 4.527 -0.000 0.000 0.316 112 F C -1.509 174.233 175.800 -0.096 0.000 1.076 112 F CA -0.765 57.192 58.000 -0.072 0.000 0.921 112 F CB 2.020 41.160 39.000 0.233 0.000 1.209 112 F HN 0.930 nan 8.300 nan 0.000 0.462 113 A N 3.558 125.818 122.820 -0.934 0.000 2.459 113 A HA 0.684 5.004 4.320 -0.000 0.000 0.296 113 A C -1.473 175.531 177.584 -0.967 0.000 1.039 113 A CA -0.359 51.086 52.037 -0.986 0.000 0.698 113 A CB 0.504 18.966 19.000 -0.895 0.000 1.261 113 A HN 1.460 nan 8.150 nan 0.000 0.405 114 C N 0.679 119.591 119.300 -0.646 0.000 2.535 114 C HA 1.046 5.506 4.460 -0.000 0.000 0.319 114 C C 0.234 175.152 174.990 -0.120 0.000 1.171 114 C CA 0.163 58.988 59.018 -0.322 0.000 1.394 114 C CB 0.815 28.457 27.740 -0.163 0.000 1.990 114 C HN 2.007 nan 8.230 nan 0.000 0.466 115 G N 1.971 110.739 108.800 -0.054 0.000 2.677 115 G HA2 0.632 4.592 3.960 -0.000 0.000 0.291 115 G HA3 0.632 4.592 3.960 -0.000 0.000 0.291 115 G C -2.245 172.701 174.900 0.076 0.000 1.435 115 G CA -0.769 44.351 45.100 0.034 0.000 0.826 115 G HN 1.247 nan 8.290 nan 0.000 0.491 116 L N 0.731 122.032 121.223 0.129 0.000 2.307 116 L HA 0.835 5.175 4.340 -0.000 0.000 0.284 116 L C -0.153 176.737 176.870 0.033 0.000 1.023 116 L CA -0.615 54.296 54.840 0.119 0.000 0.810 116 L CB 1.949 44.154 42.059 0.244 0.000 1.231 116 L HN 0.546 nan 8.230 nan 0.000 0.423 117 S N 6.035 121.747 115.700 0.021 0.000 2.532 117 S HA 0.800 5.269 4.470 -0.000 0.000 0.299 117 S C -0.755 173.826 174.600 -0.031 0.000 1.105 117 S CA -0.749 57.439 58.200 -0.019 0.000 1.018 117 S CB 1.218 64.466 63.200 0.080 0.000 1.021 117 S HN 0.685 nan 8.310 nan 0.000 0.483 118 M N 3.820 123.344 119.600 -0.126 0.000 2.371 118 M HA 0.786 5.266 4.480 -0.000 0.000 0.287 118 M C -2.198 174.038 176.300 -0.107 0.000 1.149 118 M CA -0.665 54.566 55.300 -0.114 0.000 0.929 118 M CB 1.940 34.417 32.600 -0.205 0.000 1.683 118 M HN 0.256 nan 8.290 nan 0.000 0.470 119 V N 4.750 124.637 119.914 -0.044 0.000 2.588 119 V HA 0.651 4.771 4.120 -0.000 0.000 0.304 119 V C -0.705 175.239 176.094 -0.250 0.000 1.042 119 V CA -0.588 61.640 62.300 -0.120 0.000 0.877 119 V CB 1.991 33.791 31.823 -0.038 0.000 0.996 119 V HN 0.783 nan 8.190 nan 0.000 0.425 120 I N 4.122 124.472 120.570 -0.365 0.000 2.465 120 I HA 0.510 4.680 4.170 -0.000 0.000 0.291 120 I C -0.700 175.225 176.117 -0.320 0.000 1.014 120 I CA -0.449 60.681 61.300 -0.284 0.000 1.093 120 I CB 1.933 39.780 38.000 -0.254 0.000 1.267 120 I HN 0.621 nan 8.210 nan 0.000 0.431 121 H N 5.589 124.688 119.070 0.049 0.000 2.887 121 H HA 0.348 4.904 4.556 -0.000 0.000 0.300 121 H C -2.501 172.931 175.328 0.174 0.000 1.038 121 H CA -1.787 54.284 56.048 0.037 0.000 1.352 121 H CB 1.759 31.479 29.762 -0.070 0.000 1.473 121 H HN 0.170 nan 8.280 nan 0.000 0.503 122 P HA -0.060 nan 4.420 nan 0.000 0.269 122 P C 1.414 178.768 177.300 0.090 0.000 1.209 122 P CA -0.145 63.104 63.100 0.249 0.000 0.776 122 P CB 1.465 33.275 31.700 0.182 0.000 0.876 123 V N 1.318 121.249 119.914 0.027 0.000 2.231 123 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 123 V C 1.278 177.273 176.094 -0.164 0.000 1.054 123 V CA 1.687 63.967 62.300 -0.034 0.000 1.015 123 V CB -0.842 30.967 31.823 -0.022 0.000 0.638 123 V HN 0.702 nan 8.190 nan 0.000 0.444 124 N N 0.540 119.120 118.700 -0.199 0.000 2.475 124 N HA 0.055 4.795 4.740 -0.000 0.000 0.267 124 N C -1.901 173.432 175.510 -0.295 0.000 1.169 124 N CA -1.308 51.507 53.050 -0.392 0.000 0.947 124 N CB 1.759 40.149 38.487 -0.161 0.000 1.061 124 N HN 0.070 nan 8.380 nan 0.000 0.466 125 P HA -0.087 nan 4.420 nan 0.000 0.223 125 P C 0.520 177.771 177.300 -0.081 0.000 1.144 125 P CA 1.164 64.125 63.100 -0.232 0.000 0.783 125 P CB 0.156 31.695 31.700 -0.268 0.000 0.771 126 H N -1.466 117.660 119.070 0.093 0.000 2.544 126 H HA 0.320 4.876 4.556 -0.000 0.000 0.269 126 H C 0.796 176.217 175.328 0.154 0.000 0.970 126 H CA 0.154 56.334 56.048 0.221 0.000 1.219 126 H CB -0.012 29.818 29.762 0.114 0.000 1.421 126 H HN 0.037 nan 8.280 nan 0.000 0.555 127 A N 3.582 126.484 122.820 0.137 0.000 2.289 127 A HA 0.355 4.675 4.320 -0.000 0.000 0.298 127 A C -2.208 175.452 177.584 0.127 0.000 1.208 127 A CA -1.417 50.673 52.037 0.088 0.000 0.845 127 A CB 0.528 19.538 19.000 0.018 0.000 1.125 127 A HN -0.033 nan 8.150 nan 0.000 0.517 128 P HA 0.169 nan 4.420 nan 0.000 0.275 128 P C 0.089 177.513 177.300 0.208 0.000 1.228 128 P CA 0.022 63.210 63.100 0.146 0.000 0.786 128 P CB 0.587 32.359 31.700 0.119 0.000 0.927 129 T N 1.751 116.352 114.554 0.079 0.000 2.932 129 T HA 0.239 4.589 4.350 -0.000 0.000 0.312 129 T C 0.383 175.043 174.700 -0.067 0.000 1.071 129 T CA 0.829 62.909 62.100 -0.034 0.000 1.128 129 T CB -0.056 68.698 68.868 -0.190 0.000 0.984 129 T HN 0.484 nan 8.240 nan 0.000 0.549 130 T N 1.666 116.111 114.554 -0.181 0.000 2.883 130 T HA 0.413 4.763 4.350 -0.000 0.000 0.301 130 T C -1.758 172.865 174.700 -0.128 0.000 1.158 130 T CA -0.790 61.191 62.100 -0.198 0.000 1.007 130 T CB 1.258 69.923 68.868 -0.338 0.000 1.186 130 T HN 0.706 nan 8.240 nan 0.000 0.499 131 H N 3.381 122.359 119.070 -0.153 0.000 2.637 131 H HA 0.749 5.305 4.556 -0.000 0.000 0.363 131 H C -1.864 173.396 175.328 -0.114 0.000 1.131 131 H CA -0.709 55.267 56.048 -0.121 0.000 1.183 131 H CB 1.811 31.533 29.762 -0.067 0.000 1.637 131 H HN 0.626 nan 8.280 nan 0.000 0.531 132 L N 4.888 125.627 121.223 -0.806 0.000 2.455 132 L HA 0.421 4.761 4.340 -0.000 0.000 0.264 132 L C -1.798 174.548 176.870 -0.874 0.000 0.968 132 L CA -0.628 53.756 54.840 -0.760 0.000 0.827 132 L CB 1.984 43.701 42.059 -0.570 0.000 1.317 132 L HN 0.673 nan 8.230 nan 0.000 0.407 133 N N 3.368 121.528 118.700 -0.900 0.000 2.455 133 N HA 0.393 5.133 4.740 -0.000 0.000 0.285 133 N C -2.276 172.634 175.510 -0.999 0.000 1.080 133 N CA -0.242 52.413 53.050 -0.659 0.000 0.932 133 N CB 1.709 39.970 38.487 -0.376 0.000 1.610 133 N HN 0.571 nan 8.380 nan 0.000 0.493 134 Y N 2.210 122.333 120.300 -0.296 0.000 2.386 134 Y HA 0.509 5.059 4.550 -0.000 0.000 0.334 134 Y C 0.325 176.215 175.900 -0.018 0.000 1.002 134 Y CA -0.845 57.113 58.100 -0.238 0.000 1.068 134 Y CB 1.755 39.940 38.460 -0.457 0.000 1.203 134 Y HN 0.484 nan 8.280 nan 0.000 0.443 135 R N 1.523 122.123 120.500 0.166 0.000 2.734 135 R HA 0.615 4.955 4.340 -0.000 0.000 0.271 135 R C -2.404 173.997 176.300 0.168 0.000 1.021 135 R CA -1.115 55.058 56.100 0.122 0.000 0.893 135 R CB 2.263 32.548 30.300 -0.026 0.000 1.244 135 R HN 0.650 nan 8.270 nan 0.000 0.464 136 Y N 1.239 121.424 120.300 -0.192 0.000 2.442 136 Y HA 0.645 5.195 4.550 -0.000 0.000 0.344 136 Y C -1.889 173.697 175.900 -0.523 0.000 0.976 136 Y CA -1.083 56.754 58.100 -0.439 0.000 1.040 136 Y CB 1.894 40.051 38.460 -0.505 0.000 1.228 136 Y HN 0.580 nan 8.280 nan 0.000 0.451 137 F N 3.502 122.625 119.950 -1.378 0.000 2.561 137 F HA 0.561 5.088 4.527 -0.000 0.000 0.321 137 F C -0.462 174.526 175.800 -1.352 0.000 1.065 137 F CA -0.673 56.548 58.000 -1.298 0.000 0.934 137 F CB 2.254 40.023 39.000 -2.051 0.000 1.215 137 F HN 0.539 nan 8.300 nan 0.000 0.471 138 E N 0.600 120.578 120.200 -0.369 0.000 2.331 138 E HA 0.517 4.867 4.350 -0.000 0.000 0.275 138 E C -1.561 175.028 176.600 -0.018 0.000 0.895 138 E CA -0.692 55.539 56.400 -0.280 0.000 0.753 138 E CB 2.030 31.569 29.700 -0.268 0.000 1.216 138 E HN 0.644 nan 8.360 nan 0.000 0.434 139 T N -0.190 114.279 114.554 -0.142 0.000 2.907 139 T HA 0.570 4.920 4.350 -0.000 0.000 0.292 139 T C -0.678 173.911 174.700 -0.185 0.000 1.043 139 T CA -0.813 61.356 62.100 0.115 0.000 1.003 139 T CB 0.894 69.920 68.868 0.263 0.000 1.084 139 T HN 0.355 nan 8.240 nan 0.000 0.483 140 W N 1.025 122.439 121.300 0.190 0.000 2.647 140 W HA 0.394 5.054 4.660 0.000 0.000 0.353 140 W C -0.048 176.551 176.519 0.133 0.000 1.080 140 W CA -0.809 56.622 57.345 0.144 0.000 1.208 140 W CB 1.648 31.179 29.460 0.118 0.000 1.396 140 W HN 0.736 nan 8.180 nan 0.000 0.573 141 N N 0.760 119.646 118.700 0.309 0.000 2.467 141 N HA -0.037 4.703 4.740 -0.000 0.000 0.262 141 N C 1.113 176.753 175.510 0.217 0.000 1.234 141 N CA -0.196 52.982 53.050 0.213 0.000 0.952 141 N CB 0.996 39.574 38.487 0.152 0.000 1.158 141 N HN 0.416 nan 8.380 nan 0.000 0.463 142 Q N 0.959 120.855 119.800 0.160 0.000 2.133 142 Q HA -0.292 4.048 4.340 -0.000 0.000 0.208 142 Q C 0.782 176.848 176.000 0.110 0.000 0.991 142 Q CA 2.105 57.985 55.803 0.128 0.000 0.867 142 Q CB -0.094 28.703 28.738 0.098 0.000 0.911 142 Q HN 0.791 nan 8.270 nan 0.000 0.417 143 D N -1.812 118.650 120.400 0.105 0.000 2.384 143 D HA -0.056 4.584 4.640 -0.000 0.000 0.222 143 D C 1.150 177.511 176.300 0.103 0.000 0.976 143 D CA 1.220 55.273 54.000 0.089 0.000 0.915 143 D CB -0.305 40.543 40.800 0.081 0.000 0.896 143 D HN 0.527 nan 8.370 nan 0.000 0.523 144 G N -0.471 108.419 108.800 0.150 0.000 2.176 144 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.232 144 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.232 144 G C 0.411 175.484 174.900 0.289 0.000 0.986 144 G CA 0.359 45.556 45.100 0.163 0.000 0.643 144 G HN 0.809 nan 8.290 nan 0.000 0.522 145 T N -0.200 114.508 114.554 0.257 0.000 2.910 145 T HA 0.602 4.952 4.350 -0.000 0.000 0.293 145 T C -2.314 172.551 174.700 0.275 0.000 1.015 145 T CA -1.598 60.652 62.100 0.250 0.000 1.094 145 T CB 2.075 71.029 68.868 0.144 0.000 0.968 145 T HN 0.041 nan 8.240 nan 0.000 0.521 146 P HA 0.055 nan 4.420 nan 0.000 0.264 146 P C 0.282 177.542 177.300 -0.067 0.000 1.183 146 P CA -0.018 62.997 63.100 -0.142 0.000 0.763 146 P CB 0.469 32.129 31.700 -0.067 0.000 0.807 147 Q N 1.858 121.583 119.800 -0.125 0.000 2.606 147 Q HA 0.216 4.556 4.340 -0.000 0.000 0.215 147 Q C 0.007 175.984 176.000 -0.038 0.000 0.908 147 Q CA 0.361 56.147 55.803 -0.030 0.000 0.908 147 Q CB 0.121 28.877 28.738 0.030 0.000 1.120 147 Q HN 0.421 nan 8.270 nan 0.000 0.628 148 T N -1.943 112.590 114.554 -0.036 0.000 2.787 148 T HA 0.620 4.970 4.350 -0.000 0.000 0.297 148 T C -1.454 173.264 174.700 0.030 0.000 1.221 148 T CA -0.924 61.152 62.100 -0.039 0.000 1.006 148 T CB 1.626 70.483 68.868 -0.018 0.000 1.328 148 T HN 0.537 nan 8.240 nan 0.000 0.509 149 W N -0.388 120.923 121.300 0.019 0.000 3.029 149 W HA 0.763 5.423 4.660 -0.000 0.000 0.339 149 W C -2.314 174.266 176.519 0.102 0.000 1.198 149 W CA -1.681 55.544 57.345 -0.199 0.000 1.148 149 W CB 0.793 30.134 29.460 -0.198 0.000 1.451 149 W HN 1.092 nan 8.180 nan 0.000 0.564 150 W N 0.535 121.843 121.300 0.013 0.000 3.059 150 W HA 0.718 5.378 4.660 0.000 0.000 0.329 150 W C -2.660 173.922 176.519 0.105 0.000 1.246 150 W CA -1.652 55.784 57.345 0.152 0.000 1.190 150 W CB 0.404 29.872 29.460 0.013 0.000 1.423 150 W HN 0.214 nan 8.180 nan 0.000 0.571 151 F N 1.666 121.985 119.950 0.615 0.000 2.507 151 F HA 0.883 5.410 4.527 -0.000 0.000 0.327 151 F C 0.855 176.969 175.800 0.522 0.000 1.068 151 F CA -0.432 57.891 58.000 0.537 0.000 0.965 151 F CB 2.409 41.813 39.000 0.675 0.000 1.192 151 F HN 0.708 nan 8.300 nan 0.000 0.476 152 G N -0.283 108.714 108.800 0.328 0.000 2.660 152 G HA2 0.695 4.655 3.960 -0.000 0.000 0.294 152 G HA3 0.695 4.655 3.960 -0.000 0.000 0.294 152 G C -1.012 173.337 174.900 -0.919 0.000 1.369 152 G CA -0.448 44.413 45.100 -0.397 0.000 0.912 152 G HN 1.028 nan 8.290 nan 0.000 0.479 153 G N -1.728 105.889 108.800 -1.972 0.000 2.325 153 G HA2 0.861 4.821 3.960 -0.000 0.000 0.295 153 G HA3 0.861 4.821 3.960 -0.000 0.000 0.295 153 G C -0.147 173.839 174.900 -1.523 0.000 1.274 153 G CA 0.774 44.932 45.100 -1.569 0.000 0.857 153 G HN 2.407 nan 8.290 nan 0.000 0.499 154 G N -1.869 106.243 108.800 -1.147 0.000 2.325 154 G HA2 0.680 4.640 3.960 -0.000 0.000 0.285 154 G HA3 0.680 4.640 3.960 -0.000 0.000 0.285 154 G C -0.611 174.035 174.900 -0.424 0.000 1.303 154 G CA 1.039 45.859 45.100 -0.467 0.000 0.970 154 G HN 2.588 nan 8.290 nan 0.000 0.490 155 A N -0.603 122.143 122.820 -0.124 0.000 2.610 155 A HA 0.942 5.262 4.320 -0.000 0.000 0.291 155 A C -1.207 176.474 177.584 0.163 0.000 1.086 155 A CA 0.577 52.605 52.037 -0.013 0.000 0.677 155 A CB 1.897 20.951 19.000 0.089 0.000 1.278 155 A HN 2.264 nan 8.150 nan 0.000 0.414 156 D N -1.139 119.393 120.400 0.219 0.000 2.648 156 D HA 0.545 5.185 4.640 -0.000 0.000 0.244 156 D C -1.480 174.537 176.300 -0.472 0.000 1.244 156 D CA -0.499 53.433 54.000 -0.113 0.000 0.772 156 D CB 1.081 41.728 40.800 -0.255 0.000 1.379 156 D HN 0.626 nan 8.370 nan 0.000 0.428 157 L N 0.117 120.922 121.223 -0.697 0.000 2.386 157 L HA 0.751 5.091 4.340 -0.000 0.000 0.271 157 L C -0.991 175.661 176.870 -0.362 0.000 0.993 157 L CA 0.024 54.447 54.840 -0.694 0.000 0.819 157 L CB 2.443 43.860 42.059 -1.071 0.000 1.294 157 L HN 0.720 nan 8.230 nan 0.000 0.414 158 T N 5.272 119.698 114.554 -0.214 0.000 3.226 158 T HA 0.388 4.738 4.350 -0.000 0.000 0.378 158 T C -2.755 171.907 174.700 -0.063 0.000 1.380 158 T CA -0.776 61.256 62.100 -0.113 0.000 1.396 158 T CB 0.807 69.656 68.868 -0.031 0.000 1.044 158 T HN 0.379 nan 8.240 nan 0.000 0.586 159 P HA 0.408 nan 4.420 nan 0.000 0.282 159 P C 0.312 177.606 177.300 -0.010 0.000 1.249 159 P CA -0.351 62.763 63.100 0.023 0.000 0.806 159 P CB 1.617 33.355 31.700 0.064 0.000 0.984 160 S N 0.643 116.342 115.700 -0.003 0.000 2.441 160 S HA 0.098 4.568 4.470 -0.000 0.000 0.224 160 S C 0.080 174.596 174.600 -0.140 0.000 1.043 160 S CA 0.725 58.850 58.200 -0.125 0.000 0.948 160 S CB -0.382 62.702 63.200 -0.194 0.000 0.810 160 S HN 0.477 nan 8.310 nan 0.000 0.504 161 Y N 1.202 121.641 120.300 0.233 0.000 2.328 161 Y HA 0.532 5.082 4.550 -0.000 0.000 0.337 161 Y C -0.384 175.456 175.900 -0.100 0.000 0.966 161 Y CA -1.116 57.053 58.100 0.115 0.000 1.136 161 Y CB 0.827 39.437 38.460 0.249 0.000 1.170 161 Y HN 0.030 nan 8.280 nan 0.000 0.470 162 L N 5.184 126.349 121.223 -0.097 0.000 2.360 162 L HA 0.272 4.612 4.340 -0.000 0.000 0.276 162 L C -1.542 175.063 176.870 -0.441 0.000 1.121 162 L CA -0.221 54.561 54.840 -0.096 0.000 0.845 162 L CB -0.250 41.838 42.059 0.048 0.000 1.143 162 L HN 0.458 nan 8.230 nan 0.000 0.452 163 Y N 4.061 124.482 120.300 0.202 0.000 2.363 163 Y HA 0.239 4.789 4.550 -0.000 0.000 0.325 163 Y C 1.048 177.076 175.900 0.213 0.000 0.984 163 Y CA -0.575 57.631 58.100 0.178 0.000 1.248 163 Y CB 1.341 39.882 38.460 0.134 0.000 1.116 163 Y HN 0.721 nan 8.280 nan 0.000 0.470 164 E N 1.885 122.291 120.200 0.343 0.000 2.086 164 E HA -0.307 4.043 4.350 -0.000 0.000 0.200 164 E C 0.930 177.768 176.600 0.397 0.000 1.012 164 E CA 2.507 59.158 56.400 0.417 0.000 0.812 164 E CB 0.381 30.244 29.700 0.271 0.000 0.743 164 E HN 0.874 nan 8.360 nan 0.000 0.453 165 E N 0.768 121.143 120.200 0.291 0.000 2.160 165 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 165 E C 1.668 178.400 176.600 0.220 0.000 0.991 165 E CA 1.434 57.972 56.400 0.231 0.000 0.810 165 E CB -0.126 29.674 29.700 0.166 0.000 0.742 165 E HN 0.325 nan 8.360 nan 0.000 0.466 166 D N 0.487 121.022 120.400 0.226 0.000 2.084 166 D HA -0.085 4.555 4.640 -0.000 0.000 0.196 166 D C 2.179 178.571 176.300 0.154 0.000 0.985 166 D CA 1.570 55.675 54.000 0.176 0.000 0.826 166 D CB -0.826 40.079 40.800 0.176 0.000 0.978 166 D HN 0.338 nan 8.370 nan 0.000 0.456 167 G N 0.530 109.369 108.800 0.064 0.000 2.442 167 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 167 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 167 G C 1.587 176.615 174.900 0.213 0.000 1.141 167 G CA 0.683 45.660 45.100 -0.206 0.000 0.763 167 G HN 0.293 nan 8.290 nan 0.000 0.554 168 Q N -0.792 119.241 119.800 0.389 0.000 2.016 168 Q HA 0.012 4.352 4.340 -0.000 0.000 0.200 168 Q C 2.485 178.670 176.000 0.307 0.000 0.978 168 Q CA 0.917 56.960 55.803 0.400 0.000 0.833 168 Q CB -0.319 28.617 28.738 0.331 0.000 0.895 168 Q HN 0.369 nan 8.270 nan 0.000 0.427 169 L N 0.282 121.652 121.223 0.245 0.000 1.971 169 L HA -0.216 4.124 4.340 -0.000 0.000 0.215 169 L C 2.068 179.079 176.870 0.235 0.000 1.072 169 L CA 1.824 56.780 54.840 0.194 0.000 0.758 169 L CB -0.856 41.295 42.059 0.153 0.000 0.889 169 L HN 0.195 nan 8.230 nan 0.000 0.433 170 F N -0.533 119.501 119.950 0.140 0.000 2.065 170 F HA -0.310 4.217 4.527 -0.000 0.000 0.298 170 F C 2.700 178.657 175.800 0.262 0.000 1.112 170 F CA 2.199 60.301 58.000 0.171 0.000 1.212 170 F CB -0.351 38.695 39.000 0.077 0.000 0.975 170 F HN 0.285 nan 8.300 nan 0.000 0.476 171 H N -1.114 118.210 119.070 0.423 0.000 2.357 171 H HA -0.142 4.414 4.556 -0.000 0.000 0.301 171 H C 2.143 177.589 175.328 0.198 0.000 1.082 171 H CA 1.667 57.952 56.048 0.394 0.000 1.342 171 H CB -0.293 29.720 29.762 0.419 0.000 1.389 171 H HN 0.302 nan 8.280 nan 0.000 0.511 172 Q N 1.202 121.155 119.800 0.254 0.000 2.079 172 Q HA -0.062 4.278 4.340 -0.000 0.000 0.200 172 Q C 2.333 178.338 176.000 0.008 0.000 0.974 172 Q CA 0.990 56.839 55.803 0.075 0.000 0.840 172 Q CB -0.375 28.419 28.738 0.092 0.000 0.898 172 Q HN 0.408 nan 8.270 nan 0.000 0.430 173 L N -0.642 120.583 121.223 0.004 0.000 2.362 173 L HA -0.131 4.209 4.340 -0.000 0.000 0.219 173 L C 1.555 178.314 176.870 -0.185 0.000 1.134 173 L CA 0.939 55.712 54.840 -0.112 0.000 0.807 173 L CB -0.289 41.662 42.059 -0.182 0.000 0.927 173 L HN 0.377 nan 8.230 nan 0.000 0.447 174 H N -0.959 118.080 119.070 -0.051 0.000 2.486 174 H HA -0.054 4.502 4.556 -0.000 0.000 0.287 174 H C 2.216 177.594 175.328 0.084 0.000 1.010 174 H CA 0.742 56.805 56.048 0.026 0.000 1.324 174 H CB 0.383 30.176 29.762 0.052 0.000 1.446 174 H HN 0.128 nan 8.280 nan 0.000 0.537 175 K N 0.812 121.211 120.400 -0.002 0.000 1.985 175 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 175 K C 1.280 177.840 176.600 -0.067 0.000 1.047 175 K CA 2.011 58.136 56.287 -0.270 0.000 0.932 175 K CB 0.012 32.051 32.500 -0.768 0.000 0.716 175 K HN 0.111 nan 8.250 nan 0.000 0.439 176 D N 0.628 120.988 120.400 -0.066 0.000 2.133 176 D HA -0.239 4.401 4.640 -0.000 0.000 0.192 176 D C 1.847 178.156 176.300 0.015 0.000 1.001 176 D CA 1.753 55.736 54.000 -0.028 0.000 0.844 176 D CB -0.567 40.211 40.800 -0.036 0.000 0.944 176 D HN 0.440 nan 8.370 nan 0.000 0.447 177 A N 0.611 123.447 122.820 0.026 0.000 1.873 177 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 177 A C 2.459 180.152 177.584 0.182 0.000 1.193 177 A CA 1.450 53.533 52.037 0.077 0.000 0.629 177 A CB -0.962 18.062 19.000 0.040 0.000 0.826 177 A HN 0.267 nan 8.150 nan 0.000 0.447 178 L N -0.634 120.694 121.223 0.175 0.000 2.201 178 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 178 L C 1.834 178.806 176.870 0.169 0.000 1.105 178 L CA 1.072 56.029 54.840 0.194 0.000 0.775 178 L CB -0.601 41.560 42.059 0.170 0.000 0.913 178 L HN 0.289 nan 8.230 nan 0.000 0.440 179 D N 0.526 120.985 120.400 0.098 0.000 2.218 179 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 179 D C 1.904 178.203 176.300 -0.000 0.000 0.976 179 D CA 1.024 55.052 54.000 0.045 0.000 0.853 179 D CB -0.092 40.717 40.800 0.015 0.000 0.939 179 D HN 0.296 nan 8.370 nan 0.000 0.481 180 K N -0.190 120.188 120.400 -0.036 0.000 2.585 180 K HA -0.076 4.244 4.320 -0.000 0.000 0.194 180 K C 1.236 177.537 176.600 -0.499 0.000 1.037 180 K CA 0.727 56.873 56.287 -0.235 0.000 0.964 180 K CB 0.115 32.428 32.500 -0.310 0.000 0.787 180 K HN 0.443 nan 8.250 nan 0.000 0.488 181 H N -1.310 117.758 119.070 -0.004 0.000 2.545 181 H HA 0.138 4.694 4.556 -0.000 0.000 0.251 181 H C -0.204 175.126 175.328 0.004 0.000 0.934 181 H CA 0.183 56.231 56.048 0.001 0.000 1.116 181 H CB 1.133 30.894 29.762 -0.001 0.000 1.439 181 H HN 0.035 nan 8.280 nan 0.000 0.445 182 D N 0.355 120.822 120.400 0.111 0.000 2.530 182 D HA -0.028 4.612 4.640 -0.000 0.000 0.193 182 D C 0.656 176.977 176.300 0.034 0.000 1.243 182 D CA 0.133 54.167 54.000 0.056 0.000 0.803 182 D CB 1.091 41.927 40.800 0.060 0.000 1.955 182 D HN 0.174 nan 8.370 nan 0.000 0.529 183 T N 0.427 114.999 114.554 0.030 0.000 3.118 183 T HA 0.161 4.511 4.350 -0.000 0.000 0.260 183 T C 1.553 176.275 174.700 0.037 0.000 1.139 183 T CA 0.945 63.069 62.100 0.040 0.000 1.085 183 T CB 0.104 68.995 68.868 0.037 0.000 0.934 183 T HN 0.322 nan 8.240 nan 0.000 0.518 184 A N 0.801 123.627 122.820 0.009 0.000 2.167 184 A HA 0.404 4.724 4.320 -0.000 0.000 0.214 184 A C 2.180 179.709 177.584 -0.092 0.000 1.151 184 A CA 0.266 52.297 52.037 -0.010 0.000 0.735 184 A CB -0.593 18.406 19.000 -0.003 0.000 0.802 184 A HN 0.566 nan 8.150 nan 0.000 0.467 185 L N -2.211 118.909 121.223 -0.172 0.000 2.095 185 L HA -0.108 4.232 4.340 -0.000 0.000 0.204 185 L C 2.485 179.107 176.870 -0.415 0.000 1.080 185 L CA 1.426 55.947 54.840 -0.531 0.000 0.759 185 L CB -0.647 41.047 42.059 -0.607 0.000 0.914 185 L HN 0.578 nan 8.230 nan 0.000 0.439 186 Y N 1.871 122.079 120.300 -0.153 0.000 2.114 186 Y HA -0.165 4.385 4.550 -0.000 0.000 0.284 186 Y C -0.509 175.461 175.900 0.118 0.000 1.143 186 Y CA 1.659 59.782 58.100 0.039 0.000 1.135 186 Y CB -1.538 36.988 38.460 0.111 0.000 0.980 186 Y HN 0.082 nan 8.280 nan 0.000 0.499 187 P HA -0.187 nan 4.420 nan 0.000 0.216 187 P C 1.287 178.570 177.300 -0.028 0.000 1.150 187 P CA 2.270 65.338 63.100 -0.053 0.000 0.837 187 P CB -0.219 31.526 31.700 0.075 0.000 0.786 188 R N -0.605 119.892 120.500 -0.006 0.000 2.066 188 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 188 R C 2.195 178.720 176.300 0.375 0.000 1.131 188 R CA 1.557 57.721 56.100 0.107 0.000 0.955 188 R CB -0.823 29.496 30.300 0.032 0.000 0.851 188 R HN 0.159 nan 8.270 nan 0.000 0.432 189 F N 0.714 120.764 119.950 0.167 0.000 2.325 189 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 189 F C 2.584 178.491 175.800 0.179 0.000 1.090 189 F CA 0.013 58.167 58.000 0.257 0.000 1.392 189 F CB -0.030 39.088 39.000 0.196 0.000 1.053 189 F HN 0.080 nan 8.300 nan 0.000 0.521 190 K N 2.017 122.484 120.400 0.111 0.000 2.001 190 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 190 K C 2.014 178.722 176.600 0.179 0.000 1.048 190 K CA 1.549 57.834 56.287 -0.004 0.000 0.932 190 K CB -0.362 31.834 32.500 -0.507 0.000 0.715 190 K HN 0.183 nan 8.250 nan 0.000 0.437 191 K N -0.579 119.913 120.400 0.154 0.000 2.097 191 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 191 K C 2.053 178.820 176.600 0.278 0.000 1.049 191 K CA 1.330 57.721 56.287 0.174 0.000 0.933 191 K CB -0.392 32.172 32.500 0.107 0.000 0.717 191 K HN 0.197 nan 8.250 nan 0.000 0.442 192 W N 1.353 122.753 121.300 0.166 0.000 2.374 192 W HA -0.201 4.459 4.660 -0.000 0.000 0.288 192 W C 2.078 178.681 176.519 0.139 0.000 1.218 192 W CA 0.621 58.076 57.345 0.185 0.000 1.245 192 W CB -0.987 28.653 29.460 0.301 0.000 1.126 192 W HN 0.287 nan 8.180 nan 0.000 0.545 193 C N 0.849 120.393 119.300 0.407 0.000 2.466 193 C HA -0.165 4.295 4.460 -0.000 0.000 0.278 193 C C 2.385 177.539 174.990 0.274 0.000 1.288 193 C CA 1.650 60.849 59.018 0.302 0.000 1.722 193 C CB -1.314 26.652 27.740 0.377 0.000 2.017 193 C HN 0.164 nan 8.230 nan 0.000 0.488 194 D N 0.577 121.125 120.400 0.248 0.000 2.158 194 D HA -0.149 4.491 4.640 -0.000 0.000 0.197 194 D C 2.098 178.468 176.300 0.116 0.000 0.995 194 D CA 1.604 55.714 54.000 0.183 0.000 0.846 194 D CB -0.392 40.499 40.800 0.151 0.000 0.941 194 D HN 0.704 nan 8.370 nan 0.000 0.456 195 E N -0.979 119.285 120.200 0.107 0.000 2.086 195 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 195 E C 1.935 178.555 176.600 0.032 0.000 0.975 195 E CA 0.150 56.570 56.400 0.034 0.000 0.813 195 E CB -0.166 29.570 29.700 0.059 0.000 0.768 195 E HN 0.280 nan 8.360 nan 0.000 0.457 196 Y N 0.520 120.722 120.300 -0.164 0.000 2.181 196 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 196 Y C 1.139 176.744 175.900 -0.490 0.000 1.146 196 Y CA 1.413 59.222 58.100 -0.486 0.000 1.164 196 Y CB -0.069 37.623 38.460 -1.280 0.000 0.982 196 Y HN -0.071 nan 8.280 nan 0.000 0.515 197 F N -0.583 119.164 119.950 -0.339 0.000 2.696 197 F HA 0.075 4.602 4.527 -0.000 0.000 0.296 197 F C -0.283 175.282 175.800 -0.391 0.000 1.181 197 F CA -0.371 57.168 58.000 -0.768 0.000 1.411 197 F CB -0.664 37.913 39.000 -0.704 0.000 1.014 197 F HN -0.041 nan 8.300 nan 0.000 0.512 198 Y N 1.720 121.917 120.300 -0.172 0.000 2.365 198 Y HA 0.396 4.945 4.550 -0.000 0.000 0.340 198 Y C 0.132 175.887 175.900 -0.242 0.000 1.016 198 Y CA -1.370 56.637 58.100 -0.155 0.000 1.196 198 Y CB 0.281 38.651 38.460 -0.150 0.000 1.167 198 Y HN 0.025 nan 8.280 nan 0.000 0.509 199 I N 7.726 127.953 120.570 -0.571 0.000 2.260 199 I HA 0.025 4.195 4.170 -0.000 0.000 0.297 199 I C 1.235 176.779 176.117 -0.956 0.000 1.143 199 I CA -0.001 60.931 61.300 -0.614 0.000 1.271 199 I CB 0.360 38.170 38.000 -0.316 0.000 1.461 199 I HN 0.760 nan 8.210 nan 0.000 0.530 200 T N 3.900 117.866 114.554 -0.980 0.000 2.570 200 T HA -0.259 4.091 4.350 -0.000 0.000 0.266 200 T C 1.935 176.425 174.700 -0.350 0.000 1.071 200 T CA 2.144 63.896 62.100 -0.580 0.000 1.172 200 T CB -0.404 68.344 68.868 -0.200 0.000 0.864 200 T HN 0.701 nan 8.240 nan 0.000 0.421 201 H N 0.695 119.748 119.070 -0.028 0.000 2.560 201 H HA 0.077 4.633 4.556 -0.000 0.000 0.283 201 H C 1.651 176.969 175.328 -0.018 0.000 1.028 201 H CA 0.684 56.745 56.048 0.021 0.000 1.221 201 H CB -0.107 29.703 29.762 0.081 0.000 1.363 201 H HN 0.213 nan 8.280 nan 0.000 0.594 202 R N 0.422 120.657 120.500 -0.443 0.000 2.365 202 R HA 0.056 4.396 4.340 -0.000 0.000 0.223 202 R C 0.379 176.540 176.300 -0.232 0.000 0.899 202 R CA -0.189 55.749 56.100 -0.270 0.000 1.059 202 R CB 0.427 30.537 30.300 -0.317 0.000 1.086 202 R HN 0.103 nan 8.270 nan 0.000 0.522 203 K N 1.351 121.531 120.400 -0.367 0.000 3.117 203 K HA -0.201 4.119 4.320 -0.000 0.000 0.269 203 K C -0.219 176.313 176.600 -0.112 0.000 1.098 203 K CA 1.295 57.469 56.287 -0.188 0.000 0.785 203 K CB -1.901 30.613 32.500 0.023 0.000 1.242 203 K HN 0.725 nan 8.250 nan 0.000 0.491 204 E N -2.158 117.811 120.200 -0.386 0.000 2.416 204 E HA 0.437 4.787 4.350 -0.000 0.000 0.280 204 E C -0.582 175.917 176.600 -0.168 0.000 1.055 204 E CA -0.924 55.413 56.400 -0.104 0.000 0.825 204 E CB 1.137 30.812 29.700 -0.042 0.000 1.312 204 E HN 0.055 nan 8.360 nan 0.000 0.452 205 T N -2.012 112.570 114.554 0.047 0.000 2.899 205 T HA 0.536 4.886 4.350 -0.000 0.000 0.284 205 T C 1.345 176.008 174.700 -0.061 0.000 1.004 205 T CA 0.145 62.254 62.100 0.014 0.000 1.043 205 T CB 1.591 70.518 68.868 0.099 0.000 1.013 205 T HN 0.766 nan 8.240 nan 0.000 0.518 206 R N 1.231 121.648 120.500 -0.139 0.000 2.096 206 R HA 0.349 4.688 4.340 -0.000 0.000 0.235 206 R C 1.475 177.714 176.300 -0.101 0.000 1.127 206 R CA 1.556 57.570 56.100 -0.143 0.000 0.968 206 R CB -1.468 28.678 30.300 -0.256 0.000 0.861 206 R HN 1.117 nan 8.270 nan 0.000 0.440 207 G N -1.180 107.546 108.800 -0.122 0.000 3.214 207 G HA2 0.423 4.383 3.960 -0.000 0.000 0.188 207 G HA3 0.423 4.383 3.960 -0.000 0.000 0.188 207 G C 0.394 175.275 174.900 -0.031 0.000 1.126 207 G CA 0.175 45.221 45.100 -0.089 0.000 0.796 207 G HN 0.722 nan 8.290 nan 0.000 0.631 208 I N -1.710 118.818 120.570 -0.070 0.000 3.927 208 I HA 0.575 4.745 4.170 -0.000 0.000 0.332 208 I C 0.890 177.051 176.117 0.073 0.000 1.485 208 I CA 0.289 61.598 61.300 0.014 0.000 1.131 208 I CB 0.034 37.956 38.000 -0.130 0.000 1.092 208 I HN 1.133 nan 8.210 nan 0.000 0.410 209 G N 1.412 110.207 108.800 -0.010 0.000 2.512 209 G HA2 0.149 4.109 3.960 -0.000 0.000 0.240 209 G HA3 0.149 4.109 3.960 -0.000 0.000 0.240 209 G C 0.165 175.042 174.900 -0.039 0.000 1.246 209 G CA -0.062 45.090 45.100 0.088 0.000 0.919 209 G HN 1.362 nan 8.290 nan 0.000 0.577 210 G N -1.388 107.421 108.800 0.014 0.000 2.272 210 G HA2 0.563 4.523 3.960 -0.000 0.000 0.068 210 G HA3 0.563 4.523 3.960 -0.000 0.000 0.068 210 G C -0.339 174.626 174.900 0.108 0.000 1.073 210 G CA 0.581 45.551 45.100 -0.217 0.000 1.154 210 G HN 2.414 nan 8.290 nan 0.000 0.429 211 I N -2.936 117.713 120.570 0.132 0.000 3.095 211 I HA 0.953 5.123 4.170 -0.000 0.000 0.310 211 I C -1.310 174.950 176.117 0.238 0.000 1.196 211 I CA -1.388 60.065 61.300 0.255 0.000 0.985 211 I CB 2.601 40.804 38.000 0.339 0.000 1.250 211 I HN 0.844 nan 8.210 nan 0.000 0.446 212 F N 4.148 124.073 119.950 -0.042 0.000 2.652 212 F HA 0.688 5.214 4.527 -0.000 0.000 0.320 212 F C -2.059 173.304 175.800 -0.729 0.000 1.115 212 F CA -0.726 57.027 58.000 -0.413 0.000 1.053 212 F CB 1.809 40.570 39.000 -0.398 0.000 1.297 212 F HN 0.621 nan 8.300 nan 0.000 0.471 213 F N 2.858 121.795 119.950 -1.689 0.000 2.613 213 F HA 0.839 5.366 4.527 -0.000 0.000 0.310 213 F C -1.763 173.035 175.800 -1.669 0.000 1.085 213 F CA -0.665 56.217 58.000 -1.862 0.000 0.945 213 F CB 1.855 39.666 39.000 -1.983 0.000 1.298 213 F HN 0.406 nan 8.300 nan 0.000 0.455 214 D N 0.105 119.798 120.400 -1.177 0.000 2.596 214 D HA 0.298 4.938 4.640 -0.000 0.000 0.262 214 D C -0.971 175.365 176.300 0.060 0.000 1.210 214 D CA -0.140 53.549 54.000 -0.517 0.000 0.873 214 D CB 2.015 42.521 40.800 -0.490 0.000 1.408 214 D HN 0.705 nan 8.370 nan 0.000 0.441 215 D N -0.238 120.183 120.400 0.035 0.000 2.911 215 D HA -0.282 4.358 4.640 -0.000 0.000 0.227 215 D C -0.678 175.777 176.300 0.259 0.000 1.164 215 D CA 0.772 54.703 54.000 -0.114 0.000 0.782 215 D CB -2.075 38.635 40.800 -0.151 0.000 1.094 215 D HN 0.259 nan 8.370 nan 0.000 0.425 216 Y N 1.570 122.100 120.300 0.384 0.000 2.383 216 Y HA 0.399 4.949 4.550 -0.000 0.000 0.344 216 Y C 0.405 176.575 175.900 0.450 0.000 0.986 216 Y CA -0.445 57.899 58.100 0.406 0.000 1.175 216 Y CB 0.801 39.548 38.460 0.479 0.000 1.152 216 Y HN 0.027 nan 8.280 nan 0.000 0.511 217 D N 2.396 122.725 120.400 -0.118 0.000 2.783 217 D HA -0.038 4.602 4.640 -0.000 0.000 0.306 217 D C 0.172 176.328 176.300 -0.240 0.000 1.633 217 D CA 0.011 53.886 54.000 -0.207 0.000 0.796 217 D CB -0.919 39.494 40.800 -0.645 0.000 1.230 217 D HN 0.774 nan 8.370 nan 0.000 0.441 218 E N -0.058 119.911 120.200 -0.386 0.000 2.474 218 E HA 0.146 4.496 4.350 -0.000 0.000 0.195 218 E C 0.304 176.847 176.600 -0.096 0.000 1.039 218 E CA -0.241 56.026 56.400 -0.221 0.000 0.881 218 E CB 0.532 30.100 29.700 -0.221 0.000 0.970 218 E HN -0.105 nan 8.360 nan 0.000 0.486 219 R N 1.447 121.911 120.500 -0.060 0.000 2.892 219 R HA 0.223 4.563 4.340 -0.000 0.000 0.265 219 R C -0.898 175.521 176.300 0.199 0.000 1.025 219 R CA -1.066 55.078 56.100 0.075 0.000 0.982 219 R CB 0.885 31.238 30.300 0.087 0.000 1.185 219 R HN 0.072 nan 8.270 nan 0.000 0.484 220 D N 1.908 122.403 120.400 0.158 0.000 2.533 220 D HA -0.007 4.633 4.640 -0.000 0.000 0.236 220 D C -1.369 175.001 176.300 0.118 0.000 1.137 220 D CA -0.995 53.095 54.000 0.149 0.000 0.867 220 D CB 0.845 41.694 40.800 0.082 0.000 1.170 220 D HN 0.065 nan 8.370 nan 0.000 0.474 221 P HA -0.209 nan 4.420 nan 0.000 0.217 221 P C 1.148 178.425 177.300 -0.038 0.000 1.148 221 P CA 1.190 64.274 63.100 -0.026 0.000 0.834 221 P CB 0.158 31.651 31.700 -0.344 0.000 0.783 222 Q N -0.114 119.662 119.800 -0.040 0.000 2.119 222 Q HA -0.158 4.182 4.340 -0.000 0.000 0.201 222 Q C 2.063 178.048 176.000 -0.025 0.000 0.972 222 Q CA 1.454 57.236 55.803 -0.035 0.000 0.847 222 Q CB -0.597 28.127 28.738 -0.024 0.000 0.903 222 Q HN 0.497 nan 8.270 nan 0.000 0.433 223 E N 0.137 120.339 120.200 0.004 0.000 2.106 223 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 223 E C 2.098 178.681 176.600 -0.029 0.000 0.984 223 E CA 0.584 57.003 56.400 0.031 0.000 0.806 223 E CB -0.059 29.686 29.700 0.074 0.000 0.750 223 E HN 0.316 nan 8.360 nan 0.000 0.458 224 I N 0.888 121.407 120.570 -0.084 0.000 2.252 224 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 224 I C 2.317 178.186 176.117 -0.414 0.000 1.102 224 I CA 0.875 62.028 61.300 -0.245 0.000 1.385 224 I CB -0.149 37.647 38.000 -0.340 0.000 1.064 224 I HN 0.095 nan 8.210 nan 0.000 0.414 225 L N 0.749 121.759 121.223 -0.354 0.000 2.127 225 L HA -0.249 4.091 4.340 -0.000 0.000 0.211 225 L C 2.523 179.317 176.870 -0.126 0.000 1.089 225 L CA 1.412 56.124 54.840 -0.214 0.000 0.757 225 L CB -0.375 41.642 42.059 -0.071 0.000 0.899 225 L HN 0.189 nan 8.230 nan 0.000 0.434 226 K N 0.069 120.413 120.400 -0.093 0.000 2.116 226 K HA -0.138 4.181 4.320 -0.000 0.000 0.203 226 K C 2.083 178.634 176.600 -0.082 0.000 1.052 226 K CA 1.209 57.489 56.287 -0.011 0.000 0.952 226 K CB -0.181 32.371 32.500 0.087 0.000 0.729 226 K HN 0.112 nan 8.250 nan 0.000 0.446 227 M N 0.109 119.474 119.600 -0.391 0.000 2.202 227 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 227 M C 1.360 177.433 176.300 -0.377 0.000 1.063 227 M CA 1.482 56.314 55.300 -0.779 0.000 1.097 227 M CB 0.069 32.149 32.600 -0.865 0.000 1.382 227 M HN 0.070 nan 8.290 nan 0.000 0.413 228 V N 0.482 120.220 119.914 -0.293 0.000 2.270 228 V HA -0.273 3.847 4.120 -0.000 0.000 0.245 228 V C 2.224 178.188 176.094 -0.217 0.000 1.043 228 V CA 2.324 64.435 62.300 -0.315 0.000 1.014 228 V CB -0.873 30.865 31.823 -0.142 0.000 0.645 228 V HN 0.577 nan 8.190 nan 0.000 0.447 229 E N -0.050 120.137 120.200 -0.021 0.000 2.118 229 E HA -0.276 4.073 4.350 -0.000 0.000 0.195 229 E C 1.842 178.469 176.600 0.045 0.000 0.992 229 E CA 1.598 58.049 56.400 0.085 0.000 0.804 229 E CB -0.071 29.647 29.700 0.030 0.000 0.741 229 E HN 0.607 nan 8.360 nan 0.000 0.458 230 D N 0.155 120.558 120.400 0.006 0.000 2.117 230 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 230 D C 2.087 178.380 176.300 -0.012 0.000 0.987 230 D CA 1.053 55.075 54.000 0.036 0.000 0.829 230 D CB -0.622 40.277 40.800 0.164 0.000 0.961 230 D HN 0.300 nan 8.370 nan 0.000 0.460 231 C N 0.373 119.617 119.300 -0.094 0.000 2.413 231 C HA -0.160 4.300 4.460 -0.000 0.000 0.277 231 C C 2.615 177.551 174.990 -0.089 0.000 1.228 231 C CA 0.212 59.178 59.018 -0.087 0.000 1.731 231 C CB -1.441 26.213 27.740 -0.144 0.000 2.042 231 C HN 0.270 nan 8.230 nan 0.000 0.468 232 F N 1.225 120.988 119.950 -0.312 0.000 2.111 232 F HA -0.242 4.285 4.527 -0.000 0.000 0.300 232 F C 2.139 177.941 175.800 0.002 0.000 1.088 232 F CA 1.997 59.930 58.000 -0.112 0.000 1.243 232 F CB -0.382 38.531 39.000 -0.145 0.000 0.996 232 F HN 0.295 nan 8.300 nan 0.000 0.483 233 D N -0.335 120.159 120.400 0.157 0.000 2.371 233 D HA -0.019 4.621 4.640 -0.000 0.000 0.221 233 D C 1.936 178.237 176.300 0.003 0.000 0.986 233 D CA 0.868 54.917 54.000 0.082 0.000 0.899 233 D CB -0.241 40.584 40.800 0.040 0.000 0.902 233 D HN 0.271 nan 8.370 nan 0.000 0.530 234 A N -0.482 122.281 122.820 -0.095 0.000 2.208 234 A HA 0.006 4.326 4.320 -0.000 0.000 0.209 234 A C 1.683 179.087 177.584 -0.300 0.000 1.161 234 A CA 0.026 51.870 52.037 -0.322 0.000 0.782 234 A CB -0.456 18.117 19.000 -0.712 0.000 0.816 234 A HN 0.210 nan 8.150 nan 0.000 0.477 235 F N -0.155 119.712 119.950 -0.138 0.000 2.123 235 F HA 0.032 4.559 4.527 -0.000 0.000 0.289 235 F C 1.687 177.543 175.800 0.094 0.000 1.099 235 F CA 1.064 59.066 58.000 0.003 0.000 1.234 235 F CB -0.211 38.868 39.000 0.131 0.000 1.034 235 F HN 0.130 nan 8.300 nan 0.000 0.479 236 L N 1.248 122.531 121.223 0.099 0.000 2.012 236 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 236 L C -0.639 176.191 176.870 -0.067 0.000 1.073 236 L CA 2.117 56.960 54.840 0.006 0.000 0.748 236 L CB -2.447 39.700 42.059 0.147 0.000 0.891 236 L HN 0.100 nan 8.230 nan 0.000 0.431 237 P HA -0.072 nan 4.420 nan 0.000 0.222 237 P C 1.628 178.896 177.300 -0.054 0.000 1.147 237 P CA 1.423 64.496 63.100 -0.044 0.000 0.790 237 P CB 0.007 31.682 31.700 -0.041 0.000 0.780 238 S N -2.132 113.516 115.700 -0.086 0.000 2.355 238 S HA -0.097 4.373 4.470 -0.000 0.000 0.216 238 S C 2.053 176.670 174.600 0.028 0.000 1.037 238 S CA 0.306 58.500 58.200 -0.010 0.000 0.955 238 S CB -1.671 61.520 63.200 -0.014 0.000 0.877 238 S HN -0.002 nan 8.310 nan 0.000 0.488 239 Y N 2.761 122.943 120.300 -0.196 0.000 2.200 239 Y HA 0.130 4.680 4.550 -0.000 0.000 0.290 239 Y C 2.090 177.939 175.900 -0.085 0.000 1.137 239 Y CA 1.066 59.046 58.100 -0.200 0.000 1.163 239 Y CB -0.526 37.522 38.460 -0.687 0.000 0.988 239 Y HN 0.167 nan 8.280 nan 0.000 0.518 240 L N -1.242 119.915 121.223 -0.110 0.000 2.046 240 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 240 L C 2.270 179.089 176.870 -0.085 0.000 1.077 240 L CA 1.831 56.638 54.840 -0.055 0.000 0.747 240 L CB -1.067 41.009 42.059 0.028 0.000 0.896 240 L HN 0.174 nan 8.230 nan 0.000 0.432 241 T N 0.272 114.786 114.554 -0.067 0.000 2.737 241 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 241 T C 1.949 176.606 174.700 -0.071 0.000 1.038 241 T CA 1.311 63.382 62.100 -0.048 0.000 1.144 241 T CB -0.209 68.647 68.868 -0.018 0.000 0.866 241 T HN 0.154 nan 8.240 nan 0.000 0.434 242 I N 0.859 121.379 120.570 -0.083 0.000 2.091 242 I HA -0.199 3.971 4.170 -0.000 0.000 0.239 242 I C 2.510 178.528 176.117 -0.165 0.000 1.061 242 I CA 1.187 62.429 61.300 -0.096 0.000 1.317 242 I CB -0.535 37.425 38.000 -0.067 0.000 1.031 242 I HN 0.079 nan 8.210 nan 0.000 0.401 243 V N 0.580 120.322 119.914 -0.287 0.000 2.343 243 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 243 V C 2.433 178.432 176.094 -0.159 0.000 1.051 243 V CA 1.807 63.953 62.300 -0.257 0.000 1.036 243 V CB -0.700 30.931 31.823 -0.321 0.000 0.654 243 V HN 0.369 nan 8.190 nan 0.000 0.451 244 K N 0.405 120.731 120.400 -0.124 0.000 2.074 244 K HA -0.207 4.113 4.320 -0.000 0.000 0.209 244 K C 2.114 178.661 176.600 -0.088 0.000 1.048 244 K CA 1.836 58.070 56.287 -0.087 0.000 0.926 244 K CB -0.261 32.206 32.500 -0.056 0.000 0.713 244 K HN 0.559 nan 8.250 nan 0.000 0.444 245 R N 0.174 120.617 120.500 -0.095 0.000 2.323 245 R HA 0.046 4.386 4.340 -0.000 0.000 0.198 245 R C 1.034 177.246 176.300 -0.147 0.000 0.988 245 R CA 0.584 56.620 56.100 -0.106 0.000 1.041 245 R CB 0.233 30.475 30.300 -0.096 0.000 0.926 245 R HN 0.038 nan 8.270 nan 0.000 0.476 246 R N 1.008 121.429 120.500 -0.131 0.000 2.492 246 R HA 0.058 4.398 4.340 -0.000 0.000 0.219 246 R C 1.635 177.907 176.300 -0.047 0.000 0.886 246 R CA 0.624 56.654 56.100 -0.117 0.000 1.003 246 R CB -0.006 30.240 30.300 -0.089 0.000 1.345 246 R HN 0.322 nan 8.270 nan 0.000 0.631 247 K N 0.865 121.224 120.400 -0.069 0.000 2.209 247 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 247 K C 0.380 176.977 176.600 -0.004 0.000 1.048 247 K CA 1.690 57.940 56.287 -0.061 0.000 0.940 247 K CB 0.074 32.495 32.500 -0.131 0.000 0.729 247 K HN -0.076 nan 8.250 nan 0.000 0.451 248 D N 0.425 120.820 120.400 -0.008 0.000 2.389 248 D HA 0.124 4.764 4.640 -0.000 0.000 0.206 248 D C 0.467 176.786 176.300 0.031 0.000 1.055 248 D CA 0.114 54.121 54.000 0.012 0.000 0.856 248 D CB 0.132 40.922 40.800 -0.017 0.000 0.957 248 D HN 0.209 nan 8.370 nan 0.000 0.509 249 M N 2.438 122.050 119.600 0.021 0.000 2.245 249 M HA 0.047 4.527 4.480 -0.000 0.000 0.335 249 M C -2.144 174.247 176.300 0.152 0.000 1.155 249 M CA -0.619 54.688 55.300 0.011 0.000 1.055 249 M CB 0.108 32.648 32.600 -0.101 0.000 1.670 249 M HN -0.228 nan 8.290 nan 0.000 0.447 250 P HA 0.243 nan 4.420 nan 0.000 0.278 250 P C -1.817 175.636 177.300 0.255 0.000 1.238 250 P CA -0.054 63.099 63.100 0.087 0.000 0.794 250 P CB 0.362 32.056 31.700 -0.011 0.000 0.955 251 Y N -2.088 118.275 120.300 0.106 0.000 2.588 251 Y HA 0.719 5.269 4.550 -0.000 0.000 0.343 251 Y C -0.085 175.845 175.900 0.050 0.000 1.065 251 Y CA -1.239 56.933 58.100 0.121 0.000 1.038 251 Y CB 0.723 39.223 38.460 0.067 0.000 1.297 251 Y HN 0.455 nan 8.280 nan 0.000 0.467 252 T N -1.723 112.919 114.554 0.146 0.000 2.927 252 T HA 0.217 4.567 4.350 -0.000 0.000 0.281 252 T C 0.943 175.733 174.700 0.150 0.000 0.998 252 T CA -0.367 61.776 62.100 0.072 0.000 1.019 252 T CB 1.672 70.583 68.868 0.072 0.000 1.061 252 T HN 1.054 nan 8.240 nan 0.000 0.518 253 K N 0.620 121.073 120.400 0.087 0.000 2.173 253 K HA -0.277 4.043 4.320 -0.000 0.000 0.207 253 K C 1.425 178.097 176.600 0.121 0.000 1.046 253 K CA 2.110 58.456 56.287 0.099 0.000 0.929 253 K CB -0.322 32.212 32.500 0.056 0.000 0.720 253 K HN 0.635 nan 8.250 nan 0.000 0.453 254 E N 1.109 121.382 120.200 0.121 0.000 2.077 254 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 254 E C 1.898 178.632 176.600 0.223 0.000 0.989 254 E CA 1.794 58.280 56.400 0.144 0.000 0.800 254 E CB -0.012 29.758 29.700 0.117 0.000 0.746 254 E HN 0.536 nan 8.360 nan 0.000 0.452 255 E N 0.103 120.445 120.200 0.237 0.000 2.107 255 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 255 E C 2.109 178.889 176.600 0.300 0.000 0.982 255 E CA 0.668 57.278 56.400 0.350 0.000 0.809 255 E CB -0.042 29.708 29.700 0.083 0.000 0.756 255 E HN 0.181 nan 8.360 nan 0.000 0.459 256 Q N 1.091 121.010 119.800 0.199 0.000 2.096 256 Q HA -0.296 4.043 4.340 -0.000 0.000 0.208 256 Q C 2.231 178.280 176.000 0.081 0.000 0.993 256 Q CA 2.223 58.096 55.803 0.117 0.000 0.862 256 Q CB -0.034 28.793 28.738 0.148 0.000 0.915 256 Q HN 0.259 nan 8.270 nan 0.000 0.416 257 Q N -0.862 119.006 119.800 0.113 0.000 2.079 257 Q HA -0.201 4.139 4.340 -0.000 0.000 0.200 257 Q C 1.892 177.922 176.000 0.049 0.000 0.974 257 Q CA 1.281 57.119 55.803 0.058 0.000 0.840 257 Q CB -0.495 28.287 28.738 0.074 0.000 0.898 257 Q HN 0.678 nan 8.270 nan 0.000 0.430 258 W N 1.571 122.838 121.300 -0.056 0.000 2.355 258 W HA -0.257 4.403 4.660 -0.000 0.000 0.309 258 W C 2.026 178.447 176.519 -0.165 0.000 1.206 258 W CA 1.901 59.175 57.345 -0.119 0.000 1.284 258 W CB -0.281 29.143 29.460 -0.059 0.000 1.145 258 W HN 0.394 nan 8.180 nan 0.000 0.502 259 Q N 0.704 120.427 119.800 -0.129 0.000 2.062 259 Q HA -0.268 4.072 4.340 -0.000 0.000 0.209 259 Q C 2.391 178.202 176.000 -0.315 0.000 0.996 259 Q CA 2.756 58.409 55.803 -0.249 0.000 0.859 259 Q CB -0.660 28.019 28.738 -0.098 0.000 0.920 259 Q HN 0.242 nan 8.270 nan 0.000 0.415 260 A N 0.943 123.625 122.820 -0.231 0.000 1.903 260 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 260 A C 2.047 179.384 177.584 -0.411 0.000 1.191 260 A CA 1.836 53.718 52.037 -0.259 0.000 0.638 260 A CB -0.914 17.980 19.000 -0.176 0.000 0.823 260 A HN 0.547 nan 8.150 nan 0.000 0.451 261 I N -1.118 119.177 120.570 -0.458 0.000 2.163 261 I HA -0.272 3.898 4.170 -0.000 0.000 0.243 261 I C 2.687 178.417 176.117 -0.646 0.000 1.085 261 I CA 1.235 62.185 61.300 -0.583 0.000 1.347 261 I CB -0.356 37.300 38.000 -0.572 0.000 1.044 261 I HN 0.232 nan 8.210 nan 0.000 0.408 262 R N 0.781 120.837 120.500 -0.739 0.000 2.105 262 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 262 R C 2.267 178.358 176.300 -0.349 0.000 1.135 262 R CA 1.284 57.030 56.100 -0.590 0.000 0.967 262 R CB -0.830 29.077 30.300 -0.654 0.000 0.861 262 R HN 0.368 nan 8.270 nan 0.000 0.442 263 R N -0.529 119.759 120.500 -0.355 0.000 2.115 263 R HA -0.009 4.331 4.340 -0.000 0.000 0.226 263 R C 2.323 178.451 176.300 -0.286 0.000 1.100 263 R CA 1.240 57.185 56.100 -0.259 0.000 0.980 263 R CB -0.646 29.471 30.300 -0.305 0.000 0.875 263 R HN 0.367 nan 8.270 nan 0.000 0.445 264 G N 0.785 109.223 108.800 -0.603 0.000 2.440 264 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 264 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 264 G C 1.333 176.071 174.900 -0.270 0.000 1.154 264 G CA 0.457 44.990 45.100 -0.946 0.000 0.767 264 G HN 0.148 nan 8.290 nan 0.000 0.552 265 R N -0.757 119.615 120.500 -0.212 0.000 2.096 265 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 265 R C 2.173 178.519 176.300 0.078 0.000 1.127 265 R CA 0.996 57.081 56.100 -0.025 0.000 0.968 265 R CB -0.881 29.357 30.300 -0.103 0.000 0.861 265 R HN 0.553 nan 8.270 nan 0.000 0.440 266 Y N 1.244 121.519 120.300 -0.043 0.000 2.145 266 Y HA -0.231 4.319 4.550 -0.000 0.000 0.286 266 Y C 2.407 178.387 175.900 0.133 0.000 1.145 266 Y CA 1.422 59.546 58.100 0.039 0.000 1.148 266 Y CB -0.225 38.228 38.460 -0.011 0.000 0.981 266 Y HN -0.263 nan 8.280 nan 0.000 0.507 267 V N 0.501 120.568 119.914 0.254 0.000 2.332 267 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 267 V C 2.073 178.297 176.094 0.217 0.000 1.055 267 V CA 2.395 64.847 62.300 0.254 0.000 1.038 267 V CB -0.651 31.381 31.823 0.348 0.000 0.651 267 V HN 0.452 nan 8.190 nan 0.000 0.450 268 E N -0.765 119.601 120.200 0.276 0.000 2.077 268 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 268 E C 2.037 178.739 176.600 0.169 0.000 0.989 268 E CA 1.473 58.017 56.400 0.239 0.000 0.800 268 E CB -0.267 29.657 29.700 0.374 0.000 0.746 268 E HN 0.599 nan 8.360 nan 0.000 0.452 269 F N 2.492 122.489 119.950 0.078 0.000 2.043 269 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 269 F C 1.894 177.699 175.800 0.009 0.000 1.121 269 F CA 1.799 59.835 58.000 0.060 0.000 1.199 269 F CB -0.198 38.733 39.000 -0.116 0.000 0.968 269 F HN -0.069 nan 8.300 nan 0.000 0.478 270 N N 0.209 118.917 118.700 0.013 0.000 2.188 270 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 270 N C 1.756 177.210 175.510 -0.093 0.000 1.018 270 N CA 1.492 54.533 53.050 -0.015 0.000 0.858 270 N CB -0.369 38.164 38.487 0.076 0.000 0.989 270 N HN 0.351 nan 8.380 nan 0.000 0.426 271 L N -0.670 120.498 121.223 -0.090 0.000 2.477 271 L HA 0.207 4.546 4.340 -0.000 0.000 0.220 271 L C 1.365 178.102 176.870 -0.221 0.000 1.106 271 L CA 0.400 55.172 54.840 -0.114 0.000 0.851 271 L CB 0.060 42.079 42.059 -0.066 0.000 0.994 271 L HN 0.095 nan 8.230 nan 0.000 0.462 272 I N -2.284 118.073 120.570 -0.354 0.000 3.194 272 I HA -0.078 4.092 4.170 -0.000 0.000 0.271 272 I C 1.607 177.242 176.117 -0.804 0.000 1.150 272 I CA 0.694 61.626 61.300 -0.614 0.000 1.440 272 I CB 0.199 37.714 38.000 -0.808 0.000 1.276 272 I HN 0.027 nan 8.210 nan 0.000 0.457 273 Y N -0.123 119.831 120.300 -0.577 0.000 2.498 273 Y HA 0.190 4.740 4.550 -0.000 0.000 0.259 273 Y C 0.577 176.016 175.900 -0.767 0.000 1.086 273 Y CA -0.861 56.782 58.100 -0.763 0.000 1.287 273 Y CB -0.052 37.755 38.460 -1.088 0.000 1.146 273 Y HN -0.039 nan 8.280 nan 0.000 0.523 274 D N 0.983 121.025 120.400 -0.597 0.000 2.342 274 D HA 0.076 4.716 4.640 -0.000 0.000 0.260 274 D C 1.159 177.489 176.300 0.049 0.000 1.278 274 D CA 0.170 54.085 54.000 -0.141 0.000 0.910 274 D CB 0.625 41.470 40.800 0.075 0.000 1.079 274 D HN 0.075 nan 8.370 nan 0.000 0.496 275 R N 2.686 123.303 120.500 0.194 0.000 2.091 275 R HA -0.110 4.230 4.340 -0.000 0.000 0.238 275 R C 2.196 178.620 176.300 0.206 0.000 1.136 275 R CA 1.209 57.419 56.100 0.184 0.000 0.959 275 R CB -0.310 30.123 30.300 0.222 0.000 0.856 275 R HN 0.601 nan 8.270 nan 0.000 0.437 276 G N 0.279 109.222 108.800 0.238 0.000 2.529 276 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.219 276 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.219 276 G C 1.370 176.412 174.900 0.236 0.000 1.177 276 G CA 1.587 46.838 45.100 0.251 0.000 0.773 276 G HN 0.281 nan 8.290 nan 0.000 0.573 277 T N 0.946 115.601 114.554 0.169 0.000 2.746 277 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 277 T C 2.527 177.273 174.700 0.078 0.000 1.039 277 T CA 1.745 63.909 62.100 0.107 0.000 1.142 277 T CB -0.237 68.668 68.868 0.062 0.000 0.866 277 T HN 0.482 nan 8.240 nan 0.000 0.444 278 Q N -0.204 119.641 119.800 0.075 0.000 2.119 278 Q HA -0.015 4.325 4.340 -0.000 0.000 0.201 278 Q C 1.990 178.043 176.000 0.087 0.000 0.972 278 Q CA 1.144 56.973 55.803 0.042 0.000 0.847 278 Q CB -0.323 28.426 28.738 0.018 0.000 0.903 278 Q HN 0.491 nan 8.270 nan 0.000 0.433 279 F N 1.144 121.104 119.950 0.017 0.000 2.113 279 F HA -0.022 4.505 4.527 -0.000 0.000 0.297 279 F C 2.133 177.953 175.800 0.032 0.000 1.103 279 F CA 1.654 59.670 58.000 0.026 0.000 1.248 279 F CB -0.721 38.332 39.000 0.089 0.000 0.999 279 F HN 0.031 nan 8.300 nan 0.000 0.475 280 G N 0.957 109.832 108.800 0.125 0.000 2.491 280 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 280 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 280 G C 1.784 176.623 174.900 -0.102 0.000 1.180 280 G CA 1.322 46.422 45.100 -0.001 0.000 0.774 280 G HN 0.432 nan 8.290 nan 0.000 0.562 281 L N -0.518 120.664 121.223 -0.068 0.000 2.141 281 L HA 0.053 4.393 4.340 -0.000 0.000 0.209 281 L C 2.814 179.615 176.870 -0.114 0.000 1.094 281 L CA 0.730 55.518 54.840 -0.086 0.000 0.763 281 L CB -0.170 41.853 42.059 -0.061 0.000 0.908 281 L HN 0.152 nan 8.230 nan 0.000 0.437 282 R N -0.348 120.067 120.500 -0.143 0.000 2.334 282 R HA 0.041 4.381 4.340 -0.000 0.000 0.220 282 R C 0.276 176.437 176.300 -0.232 0.000 0.917 282 R CA 0.130 56.136 56.100 -0.156 0.000 1.073 282 R CB 0.039 30.266 30.300 -0.122 0.000 1.056 282 R HN 0.286 nan 8.270 nan 0.000 0.506 283 T N -0.838 113.537 114.554 -0.299 0.000 2.758 283 T HA 0.393 4.742 4.350 -0.000 0.000 0.285 283 T C -2.643 171.972 174.700 -0.142 0.000 0.981 283 T CA -2.641 59.282 62.100 -0.296 0.000 0.965 283 T CB 2.001 70.582 68.868 -0.479 0.000 0.927 283 T HN -0.224 nan 8.240 nan 0.000 0.448 284 P HA 0.269 nan 4.420 nan 0.000 0.262 284 P C 1.240 178.535 177.300 -0.007 0.000 1.182 284 P CA 1.120 64.197 63.100 -0.037 0.000 0.761 284 P CB 0.184 31.877 31.700 -0.013 0.000 0.795 285 G N 1.727 110.520 108.800 -0.013 0.000 2.176 285 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 285 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 285 G C 0.617 175.521 174.900 0.006 0.000 0.979 285 G CA 0.074 45.185 45.100 0.019 0.000 0.641 285 G HN 0.626 nan 8.290 nan 0.000 0.530 286 S N -0.036 115.630 115.700 -0.057 0.000 2.558 286 S HA 0.295 4.765 4.470 -0.000 0.000 0.287 286 S C 0.845 175.229 174.600 -0.359 0.000 1.321 286 S CA 0.050 58.129 58.200 -0.201 0.000 1.048 286 S CB 0.638 63.740 63.200 -0.163 0.000 0.844 286 S HN 0.543 nan 8.310 nan 0.000 0.512 287 R N 3.299 123.358 120.500 -0.735 0.000 2.204 287 R HA 0.263 4.603 4.340 -0.000 0.000 0.341 287 R C 0.900 176.939 176.300 -0.435 0.000 1.035 287 R CA -0.329 55.375 56.100 -0.660 0.000 0.887 287 R CB 0.100 29.731 30.300 -1.116 0.000 1.114 287 R HN 0.543 nan 8.270 nan 0.000 0.473 288 V N 3.655 123.416 119.914 -0.256 0.000 2.282 288 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 288 V C 2.010 178.018 176.094 -0.143 0.000 1.057 288 V CA 1.692 63.894 62.300 -0.164 0.000 1.032 288 V CB -0.314 31.442 31.823 -0.112 0.000 0.645 288 V HN 0.741 nan 8.190 nan 0.000 0.447 289 E N 0.326 120.438 120.200 -0.147 0.000 2.097 289 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 289 E C 2.475 179.012 176.600 -0.105 0.000 1.000 289 E CA 1.735 58.073 56.400 -0.104 0.000 0.804 289 E CB -0.483 29.164 29.700 -0.088 0.000 0.740 289 E HN 0.612 nan 8.360 nan 0.000 0.454 290 S N 0.885 116.468 115.700 -0.195 0.000 2.353 290 S HA -0.152 4.318 4.470 -0.000 0.000 0.222 290 S C 2.171 176.731 174.600 -0.067 0.000 1.035 290 S CA 1.176 59.283 58.200 -0.154 0.000 1.025 290 S CB -0.281 62.722 63.200 -0.328 0.000 0.902 290 S HN 0.194 nan 8.310 nan 0.000 0.440 291 I N 0.705 121.217 120.570 -0.097 0.000 2.315 291 I HA -0.110 4.059 4.170 -0.000 0.000 0.248 291 I C 1.449 177.581 176.117 0.026 0.000 1.117 291 I CA 0.844 62.133 61.300 -0.018 0.000 1.404 291 I CB -0.114 37.861 38.000 -0.042 0.000 1.071 291 I HN 0.198 nan 8.210 nan 0.000 0.419 292 L N -0.352 120.874 121.223 0.004 0.000 2.592 292 L HA 0.089 4.428 4.340 -0.000 0.000 0.227 292 L C 1.874 178.777 176.870 0.054 0.000 1.127 292 L CA 0.675 55.534 54.840 0.032 0.000 0.884 292 L CB -0.630 41.431 42.059 0.004 0.000 1.065 292 L HN 0.209 nan 8.230 nan 0.000 0.457 293 M N 0.172 119.801 119.600 0.048 0.000 2.192 293 M HA -0.259 4.221 4.480 -0.000 0.000 0.256 293 M C 2.481 178.859 176.300 0.131 0.000 1.076 293 M CA 1.910 57.255 55.300 0.074 0.000 1.075 293 M CB -0.886 31.756 32.600 0.071 0.000 1.368 293 M HN 0.476 nan 8.290 nan 0.000 0.406 294 S N -0.874 114.927 115.700 0.169 0.000 2.447 294 S HA -0.036 4.434 4.470 -0.000 0.000 0.233 294 S C 0.923 175.760 174.600 0.394 0.000 1.006 294 S CA 0.094 58.457 58.200 0.271 0.000 0.957 294 S CB -0.888 62.481 63.200 0.281 0.000 0.773 294 S HN 0.506 nan 8.310 nan 0.000 0.507 295 L N 3.054 124.419 121.223 0.237 0.000 2.416 295 L HA 0.361 4.701 4.340 -0.000 0.000 0.272 295 L C -2.023 174.840 176.870 -0.011 0.000 1.161 295 L CA -2.200 52.732 54.840 0.154 0.000 0.845 295 L CB 0.023 42.136 42.059 0.090 0.000 1.119 295 L HN 0.099 nan 8.230 nan 0.000 0.464 296 P HA 0.041 nan 4.420 nan 0.000 0.275 296 P C 0.186 177.292 177.300 -0.324 0.000 1.266 296 P CA -0.352 62.356 63.100 -0.652 0.000 0.793 296 P CB 0.876 32.074 31.700 -0.837 0.000 1.074 297 E N -0.900 119.092 120.200 -0.347 0.000 2.106 297 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 297 E C 0.120 176.357 176.600 -0.605 0.000 0.984 297 E CA 1.068 57.196 56.400 -0.453 0.000 0.806 297 E CB 0.117 29.481 29.700 -0.560 0.000 0.750 297 E HN 0.515 nan 8.360 nan 0.000 0.458 298 H N -1.761 117.245 119.070 -0.107 0.000 2.851 298 H HA 0.649 5.205 4.556 -0.000 0.000 0.372 298 H C -0.814 174.426 175.328 -0.146 0.000 1.158 298 H CA -0.505 55.492 56.048 -0.086 0.000 1.159 298 H CB 1.965 31.684 29.762 -0.071 0.000 1.757 298 H HN 0.042 nan 8.280 nan 0.000 0.546 299 A N 1.170 123.979 122.820 -0.019 0.000 2.594 299 A HA 0.725 5.045 4.320 -0.000 0.000 0.291 299 A C -1.019 176.409 177.584 -0.261 0.000 1.105 299 A CA -0.649 51.242 52.037 -0.243 0.000 0.694 299 A CB 1.822 20.578 19.000 -0.407 0.000 1.291 299 A HN 0.547 nan 8.150 nan 0.000 0.410 300 S N -0.307 115.092 115.700 -0.502 0.000 2.599 300 S HA 0.770 5.240 4.470 -0.000 0.000 0.287 300 S C -1.647 172.614 174.600 -0.566 0.000 1.105 300 S CA -0.420 57.604 58.200 -0.293 0.000 0.899 300 S CB 1.125 64.226 63.200 -0.165 0.000 1.100 300 S HN 0.577 nan 8.310 nan 0.000 0.482 301 W N 2.233 123.515 121.300 -0.029 0.000 2.587 301 W HA 0.466 5.125 4.660 -0.000 0.000 0.324 301 W C -1.737 174.786 176.519 0.008 0.000 1.008 301 W CA -0.571 56.764 57.345 -0.017 0.000 1.265 301 W CB 1.319 30.783 29.460 0.006 0.000 1.328 301 W HN 0.324 nan 8.180 nan 0.000 0.432 302 L N 3.192 124.496 121.223 0.134 0.000 2.322 302 L HA 0.308 4.648 4.340 -0.000 0.000 0.279 302 L C -0.066 176.938 176.870 0.222 0.000 1.036 302 L CA -0.855 54.080 54.840 0.158 0.000 0.807 302 L CB 0.458 42.569 42.059 0.087 0.000 1.226 302 L HN 0.216 nan 8.230 nan 0.000 0.433 303 Y N 3.611 123.981 120.300 0.115 0.000 2.442 303 Y HA 0.111 4.661 4.550 -0.000 0.000 0.330 303 Y C 0.986 176.943 175.900 0.095 0.000 1.129 303 Y CA -0.299 57.862 58.100 0.101 0.000 1.365 303 Y CB 0.110 38.618 38.460 0.080 0.000 1.233 303 Y HN 0.756 nan 8.280 nan 0.000 0.529 304 N N 3.695 122.082 118.700 -0.521 0.000 2.705 304 N HA -0.316 4.424 4.740 -0.000 0.000 0.255 304 N C -1.470 173.865 175.510 -0.292 0.000 1.008 304 N CA 1.278 54.030 53.050 -0.497 0.000 0.742 304 N CB -1.593 36.434 38.487 -0.767 0.000 0.906 304 N HN 0.904 nan 8.380 nan 0.000 0.541 305 H N 1.128 119.969 119.070 -0.382 0.000 2.502 305 H HA 0.466 5.022 4.556 -0.000 0.000 0.327 305 H C -0.493 174.430 175.328 -0.675 0.000 1.099 305 H CA -0.253 55.613 56.048 -0.304 0.000 1.323 305 H CB 0.579 30.290 29.762 -0.086 0.000 1.450 305 H HN 0.272 nan 8.280 nan 0.000 0.502 306 H N 4.933 123.724 119.070 -0.465 0.000 2.934 306 H HA 0.222 4.777 4.556 -0.000 0.000 0.340 306 H C -2.368 172.731 175.328 -0.383 0.000 1.008 306 H CA -1.852 54.040 56.048 -0.260 0.000 1.317 306 H CB 1.380 31.059 29.762 -0.138 0.000 1.670 306 H HN 0.694 nan 8.280 nan 0.000 0.516 307 P HA 0.144 nan 4.420 nan 0.000 0.271 307 P C -0.127 177.115 177.300 -0.096 0.000 1.218 307 P CA -0.451 62.553 63.100 -0.160 0.000 0.780 307 P CB 0.567 32.133 31.700 -0.222 0.000 0.901 308 A N 5.009 127.770 122.820 -0.098 0.000 2.587 308 A HA 0.074 4.394 4.320 -0.000 0.000 0.233 308 A C -1.055 176.494 177.584 -0.058 0.000 1.049 308 A CA -0.440 51.558 52.037 -0.065 0.000 0.754 308 A CB -1.034 17.933 19.000 -0.055 0.000 0.977 308 A HN 0.452 nan 8.150 nan 0.000 0.509 309 P HA -0.150 nan 4.420 nan 0.000 0.216 309 P C 1.178 178.459 177.300 -0.031 0.000 1.154 309 P CA 2.176 65.257 63.100 -0.033 0.000 0.865 309 P CB 0.157 31.840 31.700 -0.028 0.000 0.789 310 G N -1.601 107.179 108.800 -0.032 0.000 3.502 310 G HA2 0.159 4.119 3.960 -0.000 0.000 0.267 310 G HA3 0.159 4.119 3.960 -0.000 0.000 0.267 310 G C 0.158 175.037 174.900 -0.035 0.000 1.090 310 G CA 0.024 45.108 45.100 -0.027 0.000 0.795 310 G HN 0.330 nan 8.290 nan 0.000 0.535 311 S N -0.658 115.009 115.700 -0.055 0.000 2.614 311 S HA 0.317 4.787 4.470 -0.000 0.000 0.265 311 S C 1.351 175.905 174.600 -0.078 0.000 1.303 311 S CA -0.554 57.602 58.200 -0.072 0.000 1.000 311 S CB 1.841 64.972 63.200 -0.115 0.000 0.935 311 S HN 0.262 nan 8.310 nan 0.000 0.551 312 R N 0.746 121.212 120.500 -0.057 0.000 2.073 312 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 312 R C 2.130 178.345 176.300 -0.143 0.000 1.134 312 R CA 1.913 58.000 56.100 -0.022 0.000 0.952 312 R CB -0.494 29.878 30.300 0.121 0.000 0.850 312 R HN 0.732 nan 8.270 nan 0.000 0.433 313 E N 0.522 120.492 120.200 -0.384 0.000 2.118 313 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 313 E C 1.853 178.197 176.600 -0.427 0.000 0.992 313 E CA 1.470 57.322 56.400 -0.912 0.000 0.804 313 E CB -0.185 28.433 29.700 -1.803 0.000 0.741 313 E HN 0.376 nan 8.360 nan 0.000 0.458 314 A N 0.661 123.331 122.820 -0.249 0.000 2.015 314 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 314 A C 1.874 179.447 177.584 -0.018 0.000 1.163 314 A CA 1.281 53.269 52.037 -0.082 0.000 0.646 314 A CB -0.226 18.735 19.000 -0.065 0.000 0.806 314 A HN 0.065 nan 8.150 nan 0.000 0.448 315 K N -0.834 119.547 120.400 -0.031 0.000 2.057 315 K HA -0.084 4.236 4.320 -0.000 0.000 0.206 315 K C 1.850 178.482 176.600 0.053 0.000 1.050 315 K CA 1.226 57.518 56.287 0.009 0.000 0.935 315 K CB -0.334 32.167 32.500 0.002 0.000 0.715 315 K HN 0.391 nan 8.250 nan 0.000 0.439 316 L N 1.449 122.713 121.223 0.068 0.000 2.021 316 L HA -0.227 4.113 4.340 -0.000 0.000 0.215 316 L C 1.797 178.759 176.870 0.153 0.000 1.074 316 L CA 1.749 56.673 54.840 0.140 0.000 0.760 316 L CB -0.315 41.885 42.059 0.234 0.000 0.889 316 L HN 0.154 nan 8.230 nan 0.000 0.433 317 L N -1.261 120.056 121.223 0.157 0.000 2.201 317 L HA -0.152 4.188 4.340 -0.000 0.000 0.212 317 L C 2.389 179.321 176.870 0.103 0.000 1.105 317 L CA 0.977 55.902 54.840 0.141 0.000 0.775 317 L CB -0.855 41.297 42.059 0.155 0.000 0.913 317 L HN 0.334 nan 8.230 nan 0.000 0.440 318 E N 0.135 120.383 120.200 0.080 0.000 2.114 318 E HA -0.234 4.115 4.350 -0.000 0.000 0.199 318 E C 2.118 178.761 176.600 0.071 0.000 1.008 318 E CA 1.498 57.933 56.400 0.059 0.000 0.810 318 E CB -0.084 29.638 29.700 0.036 0.000 0.739 318 E HN 0.267 nan 8.360 nan 0.000 0.456 319 V N -0.226 119.749 119.914 0.101 0.000 3.590 319 V HA -0.054 4.066 4.120 -0.000 0.000 0.265 319 V C 1.869 178.065 176.094 0.170 0.000 1.239 319 V CA 1.135 63.519 62.300 0.139 0.000 1.117 319 V CB 0.655 32.593 31.823 0.192 0.000 0.818 319 V HN 0.260 nan 8.190 nan 0.000 0.451 320 T N -0.282 114.356 114.554 0.140 0.000 2.983 320 T HA -0.084 4.266 4.350 -0.000 0.000 0.250 320 T C 2.047 176.826 174.700 0.132 0.000 1.037 320 T CA 1.724 63.899 62.100 0.125 0.000 1.142 320 T CB 0.023 68.949 68.868 0.097 0.000 0.876 320 T HN 0.707 nan 8.240 nan 0.000 0.455 321 T N -0.501 114.125 114.554 0.119 0.000 2.857 321 T HA 0.106 4.456 4.350 -0.000 0.000 0.266 321 T C 1.073 175.842 174.700 0.115 0.000 1.048 321 T CA 0.789 62.966 62.100 0.128 0.000 1.139 321 T CB 0.011 68.937 68.868 0.097 0.000 0.874 321 T HN 0.151 nan 8.240 nan 0.000 0.455 322 K N 2.361 122.814 120.400 0.089 0.000 2.592 322 K HA 0.389 4.709 4.320 -0.000 0.000 0.212 322 K C -3.121 173.518 176.600 0.064 0.000 1.013 322 K CA -2.427 53.896 56.287 0.059 0.000 1.034 322 K CB 1.393 33.913 32.500 0.033 0.000 1.292 322 K HN 0.085 nan 8.250 nan 0.000 0.521 323 P HA -0.049 nan 4.420 nan 0.000 0.265 323 P C -0.915 176.418 177.300 0.055 0.000 1.187 323 P CA 0.271 63.444 63.100 0.122 0.000 0.766 323 P CB 0.522 32.299 31.700 0.128 0.000 0.820 324 R N 0.923 121.438 120.500 0.025 0.000 2.930 324 R HA 0.631 4.970 4.340 -0.000 0.000 0.257 324 R C -0.495 175.625 176.300 -0.299 0.000 1.107 324 R CA -1.077 54.908 56.100 -0.190 0.000 0.999 324 R CB 1.052 31.122 30.300 -0.383 0.000 1.209 324 R HN 0.181 nan 8.270 nan 0.000 0.486 325 E N -0.015 119.968 120.200 -0.361 0.000 2.318 325 E HA 0.114 4.464 4.350 -0.000 0.000 0.265 325 E C -0.503 175.721 176.600 -0.627 0.000 1.069 325 E CA -0.158 56.074 56.400 -0.280 0.000 0.893 325 E CB 0.822 30.478 29.700 -0.074 0.000 1.076 325 E HN 0.710 nan 8.360 nan 0.000 0.414 326 W N -0.074 121.208 121.300 -0.030 0.000 2.079 326 W HA 0.270 4.930 4.660 0.000 0.000 0.285 326 W C -0.089 176.467 176.519 0.063 0.000 0.891 326 W CA -0.048 57.293 57.345 -0.007 0.000 1.308 326 W CB 0.864 30.257 29.460 -0.112 0.000 1.047 326 W HN 0.118 nan 8.180 nan 0.000 0.522 327 V N 1.647 121.701 119.914 0.233 0.000 2.769 327 V HA 0.417 4.537 4.120 -0.000 0.000 0.312 327 V C 0.303 176.454 176.094 0.095 0.000 1.061 327 V CA -1.086 61.314 62.300 0.167 0.000 0.931 327 V CB 1.876 33.785 31.823 0.144 0.000 1.010 327 V HN -0.361 nan 8.190 nan 0.000 0.433 328 K N 0.000 120.439 120.400 0.065 0.000 2.780 328 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 328 K CA 0.000 56.314 56.287 0.045 0.000 0.838 328 K CB 0.000 32.520 32.500 0.033 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543