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_Q 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 0.000 177.229 177.584 -0.591 0.000 1.274 3 A CA 0.000 51.373 52.037 -1.107 0.000 0.836 3 A CB 0.000 18.605 19.000 -0.658 0.000 0.831 4 P HA 0.134 nan 4.420 nan 0.000 0.260 4 P C 0.218 177.293 177.300 -0.374 0.000 1.185 4 P CA 0.319 63.107 63.100 -0.519 0.000 0.763 4 P CB 0.643 31.922 31.700 -0.702 0.000 0.776 5 Q N 0.895 120.516 119.800 -0.298 0.000 2.392 5 Q HA -0.009 4.331 4.340 -0.000 0.000 0.203 5 Q C 0.015 175.927 176.000 -0.147 0.000 0.917 5 Q CA 0.243 55.927 55.803 -0.199 0.000 0.939 5 Q CB -0.269 28.375 28.738 -0.157 0.000 1.063 5 Q HN 0.549 nan 8.270 nan 0.000 0.516 6 D N 1.897 122.201 120.400 -0.161 0.000 2.819 6 D HA -0.111 4.529 4.640 -0.000 0.000 0.236 6 D C -1.634 174.676 176.300 0.016 0.000 1.181 6 D CA -0.552 53.432 54.000 -0.027 0.000 0.855 6 D CB 0.876 41.749 40.800 0.122 0.000 1.146 6 D HN 0.020 nan 8.370 nan 0.000 0.540 7 P HA -0.103 nan 4.420 nan 0.000 0.230 7 P C 1.280 178.582 177.300 0.004 0.000 1.158 7 P CA 0.456 63.549 63.100 -0.012 0.000 0.769 7 P CB 0.125 31.816 31.700 -0.016 0.000 0.807 8 R N 0.612 121.141 120.500 0.049 0.000 2.070 8 R HA -0.063 4.277 4.340 -0.000 0.000 0.233 8 R C 0.810 177.106 176.300 -0.006 0.000 1.137 8 R CA 1.465 57.590 56.100 0.041 0.000 0.945 8 R CB -0.220 30.133 30.300 0.087 0.000 0.845 8 R HN 0.148 nan 8.270 nan 0.000 0.430 9 N N 0.508 119.200 118.700 -0.013 0.000 2.177 9 N HA -0.030 4.710 4.740 -0.000 0.000 0.218 9 N C 1.194 176.607 175.510 -0.162 0.000 1.182 9 N CA -0.057 52.923 53.050 -0.116 0.000 0.882 9 N CB 0.581 38.990 38.487 -0.129 0.000 1.052 9 N HN 0.113 nan 8.380 nan 0.000 0.519 10 L N 2.678 123.832 121.223 -0.114 0.000 2.021 10 L HA -0.054 4.286 4.340 -0.000 0.000 0.215 10 L C -0.906 175.851 176.870 -0.188 0.000 1.074 10 L CA 2.328 57.068 54.840 -0.166 0.000 0.760 10 L CB -1.303 40.680 42.059 -0.126 0.000 0.889 10 L HN -0.010 nan 8.230 nan 0.000 0.433 11 P HA -0.205 nan 4.420 nan 0.000 0.215 11 P C 2.073 179.262 177.300 -0.186 0.000 1.157 11 P CA 1.509 64.522 63.100 -0.144 0.000 0.874 11 P CB -0.124 31.508 31.700 -0.114 0.000 0.790 12 I N -0.688 119.729 120.570 -0.254 0.000 2.286 12 I HA -0.217 3.952 4.170 -0.000 0.000 0.248 12 I C 2.278 178.133 176.117 -0.437 0.000 1.115 12 I CA 1.658 62.748 61.300 -0.350 0.000 1.392 12 I CB -1.102 36.603 38.000 -0.490 0.000 1.065 12 I HN 0.037 nan 8.210 nan 0.000 0.418 13 R N 0.326 120.546 120.500 -0.467 0.000 2.096 13 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 13 R C 2.145 178.350 176.300 -0.158 0.000 1.127 13 R CA 1.205 57.079 56.100 -0.377 0.000 0.968 13 R CB -0.362 29.588 30.300 -0.584 0.000 0.861 13 R HN 0.540 nan 8.270 nan 0.000 0.440 14 Q N 0.400 120.103 119.800 -0.161 0.000 2.119 14 Q HA -0.145 4.195 4.340 -0.000 0.000 0.201 14 Q C 2.128 178.085 176.000 -0.072 0.000 0.972 14 Q CA 1.220 56.967 55.803 -0.093 0.000 0.847 14 Q CB 0.086 28.765 28.738 -0.099 0.000 0.903 14 Q HN 0.472 nan 8.270 nan 0.000 0.433 15 Q N -0.135 119.609 119.800 -0.093 0.000 2.062 15 Q HA -0.102 4.238 4.340 -0.000 0.000 0.196 15 Q C 2.063 178.042 176.000 -0.035 0.000 0.967 15 Q CA 0.942 56.704 55.803 -0.067 0.000 0.832 15 Q CB -0.118 28.573 28.738 -0.078 0.000 0.899 15 Q HN 0.254 nan 8.270 nan 0.000 0.442 16 M N 1.612 121.193 119.600 -0.031 0.000 2.082 16 M HA -0.248 4.232 4.480 -0.000 0.000 0.258 16 M C 1.856 178.189 176.300 0.055 0.000 1.069 16 M CA 1.810 57.143 55.300 0.054 0.000 1.102 16 M CB -0.283 32.347 32.600 0.051 0.000 1.336 16 M HN 0.186 nan 8.290 nan 0.000 0.404 17 E N -0.783 119.440 120.200 0.039 0.000 2.058 17 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 17 E C 1.873 178.470 176.600 -0.006 0.000 0.997 17 E CA 1.479 57.902 56.400 0.038 0.000 0.801 17 E CB -0.265 29.469 29.700 0.058 0.000 0.746 17 E HN 0.604 nan 8.360 nan 0.000 0.450 18 A N 1.094 123.899 122.820 -0.024 0.000 1.908 18 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 18 A C 2.161 179.704 177.584 -0.070 0.000 1.181 18 A CA 1.491 53.500 52.037 -0.047 0.000 0.627 18 A CB -0.766 18.205 19.000 -0.049 0.000 0.818 18 A HN 0.403 nan 8.150 nan 0.000 0.445 19 L N 0.847 122.032 121.223 -0.063 0.000 2.012 19 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 19 L C 2.399 179.143 176.870 -0.210 0.000 1.073 19 L CA 2.373 57.141 54.840 -0.120 0.000 0.748 19 L CB -0.602 41.427 42.059 -0.050 0.000 0.891 19 L HN 0.612 nan 8.230 nan 0.000 0.431 20 I N -2.778 117.733 120.570 -0.099 0.000 2.286 20 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 20 I C 2.432 178.466 176.117 -0.138 0.000 1.115 20 I CA 1.320 62.560 61.300 -0.100 0.000 1.392 20 I CB -0.649 37.399 38.000 0.081 0.000 1.065 20 I HN 0.208 nan 8.210 nan 0.000 0.418 21 R N 0.855 121.294 120.500 -0.101 0.000 2.092 21 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 21 R C 2.598 178.822 176.300 -0.127 0.000 1.119 21 R CA 1.463 57.505 56.100 -0.097 0.000 0.970 21 R CB -0.493 29.764 30.300 -0.073 0.000 0.864 21 R HN 0.480 nan 8.270 nan 0.000 0.440 22 R N 1.242 121.653 120.500 -0.149 0.000 2.073 22 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 22 R C 1.604 177.779 176.300 -0.209 0.000 1.134 22 R CA 1.342 57.348 56.100 -0.157 0.000 0.952 22 R CB 0.106 30.315 30.300 -0.151 0.000 0.850 22 R HN -0.045 nan 8.270 nan 0.000 0.433 23 K N 0.840 121.038 120.400 -0.337 0.000 2.148 23 K HA -0.173 4.147 4.320 -0.000 0.000 0.204 23 K C 1.958 178.408 176.600 -0.250 0.000 1.050 23 K CA 1.272 57.312 56.287 -0.412 0.000 0.942 23 K CB -0.355 31.551 32.500 -0.989 0.000 0.724 23 K HN 0.438 nan 8.250 nan 0.000 0.446 24 Q N 0.679 120.352 119.800 -0.212 0.000 2.061 24 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 24 Q C 1.959 177.852 176.000 -0.178 0.000 0.984 24 Q CA 1.823 57.522 55.803 -0.174 0.000 0.846 24 Q CB -0.107 28.548 28.738 -0.137 0.000 0.902 24 Q HN 0.245 nan 8.270 nan 0.000 0.421 25 A N 1.023 123.757 122.820 -0.143 0.000 1.883 25 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 25 A C 1.927 179.459 177.584 -0.087 0.000 1.186 25 A CA 1.810 53.781 52.037 -0.109 0.000 0.624 25 A CB -0.799 18.151 19.000 -0.083 0.000 0.822 25 A HN 0.703 nan 8.150 nan 0.000 0.444 26 E N -0.304 119.846 120.200 -0.084 0.000 2.072 26 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 26 E C 1.882 178.476 176.600 -0.009 0.000 0.982 26 E CA 1.095 57.469 56.400 -0.042 0.000 0.803 26 E CB -0.249 29.419 29.700 -0.054 0.000 0.755 26 E HN 0.632 nan 8.360 nan 0.000 0.453 27 I N 1.538 122.087 120.570 -0.035 0.000 2.202 27 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 27 I C 2.733 178.828 176.117 -0.037 0.000 1.091 27 I CA 1.704 63.013 61.300 0.015 0.000 1.368 27 I CB -0.568 37.414 38.000 -0.030 0.000 1.058 27 I HN 0.349 nan 8.210 nan 0.000 0.410 28 T N -1.212 113.215 114.554 -0.211 0.000 2.708 28 T HA -0.259 4.091 4.350 -0.000 0.000 0.266 28 T C 1.798 176.518 174.700 0.033 0.000 1.037 28 T CA 1.277 63.162 62.100 -0.359 0.000 1.146 28 T CB -0.646 67.801 68.868 -0.703 0.000 0.865 28 T HN 0.376 nan 8.240 nan 0.000 0.435 29 Q N 1.023 120.843 119.800 0.033 0.000 2.096 29 Q HA 0.004 4.343 4.340 -0.000 0.000 0.204 29 Q C 2.781 178.861 176.000 0.134 0.000 0.982 29 Q CA 1.458 57.321 55.803 0.099 0.000 0.850 29 Q CB -0.741 28.031 28.738 0.057 0.000 0.901 29 Q HN 0.736 nan 8.270 nan 0.000 0.422 30 G N 0.876 109.750 108.800 0.124 0.000 2.446 30 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 30 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 30 G C 1.380 176.416 174.900 0.226 0.000 1.168 30 G CA 0.656 45.851 45.100 0.159 0.000 0.771 30 G HN 0.186 nan 8.290 nan 0.000 0.551 31 L N 0.064 121.452 121.223 0.274 0.000 2.046 31 L HA -0.054 4.285 4.340 -0.000 0.000 0.208 31 L C 2.844 179.985 176.870 0.451 0.000 1.077 31 L CA 1.248 56.311 54.840 0.372 0.000 0.747 31 L CB -0.415 41.810 42.059 0.277 0.000 0.896 31 L HN 0.273 nan 8.230 nan 0.000 0.432 32 E N -0.149 120.277 120.200 0.376 0.000 2.204 32 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 32 E C 2.217 178.947 176.600 0.217 0.000 0.990 32 E CA 1.358 57.940 56.400 0.303 0.000 0.821 32 E CB -0.067 29.795 29.700 0.270 0.000 0.750 32 E HN 0.539 nan 8.360 nan 0.000 0.477 33 S N 1.036 116.850 115.700 0.190 0.000 2.474 33 S HA -0.110 4.359 4.470 -0.000 0.000 0.235 33 S C 1.743 176.413 174.600 0.117 0.000 0.997 33 S CA 0.741 59.019 58.200 0.130 0.000 0.949 33 S CB -0.545 62.721 63.200 0.109 0.000 0.766 33 S HN 0.455 nan 8.310 nan 0.000 0.517 34 I N -2.103 118.564 120.570 0.162 0.000 3.877 34 I HA 0.560 4.729 4.170 -0.000 0.000 0.332 34 I C -0.381 175.754 176.117 0.029 0.000 1.525 34 I CA -0.551 60.804 61.300 0.092 0.000 1.146 34 I CB 0.185 38.236 38.000 0.085 0.000 1.137 34 I HN -0.060 nan 8.210 nan 0.000 0.424 35 D N 0.657 121.108 120.400 0.085 0.000 2.610 35 D HA 0.330 4.969 4.640 -0.000 0.000 0.271 35 D C 0.256 176.587 176.300 0.052 0.000 1.174 35 D CA -0.042 53.981 54.000 0.039 0.000 0.949 35 D CB 2.462 43.352 40.800 0.149 0.000 1.430 35 D HN 0.103 nan 8.370 nan 0.000 0.467 36 T N -1.552 113.020 114.554 0.030 0.000 3.223 36 T HA 0.496 4.846 4.350 -0.000 0.000 0.259 36 T C 0.277 174.999 174.700 0.037 0.000 1.015 36 T CA -0.279 61.839 62.100 0.029 0.000 0.908 36 T CB -0.097 68.778 68.868 0.012 0.000 1.054 36 T HN 0.113 nan 8.240 nan 0.000 0.567 37 V N 0.190 120.135 119.914 0.051 0.000 3.242 37 V HA 0.474 4.594 4.120 -0.000 0.000 0.298 37 V C -1.674 174.448 176.094 0.047 0.000 1.352 37 V CA -1.160 61.163 62.300 0.038 0.000 1.052 37 V CB 2.788 34.622 31.823 0.017 0.000 1.101 37 V HN 0.171 nan 8.190 nan 0.000 0.446 38 K N 1.983 122.407 120.400 0.041 0.000 2.259 38 K HA 0.541 4.861 4.320 -0.000 0.000 0.252 38 K C -0.958 175.667 176.600 0.042 0.000 0.936 38 K CA -0.542 55.796 56.287 0.084 0.000 0.810 38 K CB 1.897 34.468 32.500 0.118 0.000 1.143 38 K HN 0.466 nan 8.250 nan 0.000 0.427 39 F N 1.896 121.905 119.950 0.099 0.000 2.623 39 F HA -0.121 4.406 4.527 -0.000 0.000 0.386 39 F C 1.291 177.158 175.800 0.112 0.000 1.068 39 F CA 0.629 58.685 58.000 0.093 0.000 1.265 39 F CB -0.004 39.028 39.000 0.053 0.000 1.026 39 F HN 0.494 nan 8.300 nan 0.000 0.568 40 H N 3.228 122.403 119.070 0.174 0.000 2.517 40 H HA 0.630 5.186 4.556 -0.000 0.000 0.317 40 H C -0.806 174.624 175.328 0.170 0.000 1.080 40 H CA -0.825 55.306 56.048 0.137 0.000 1.301 40 H CB 0.914 30.724 29.762 0.079 0.000 1.425 40 H HN 0.673 nan 8.280 nan 0.000 0.471 41 A N 4.806 127.337 122.820 -0.482 0.000 2.274 41 A HA 0.352 4.672 4.320 -0.000 0.000 0.309 41 A C -0.805 176.484 177.584 -0.491 0.000 1.226 41 A CA -0.724 51.108 52.037 -0.342 0.000 0.853 41 A CB 0.357 19.270 19.000 -0.144 0.000 1.146 41 A HN 0.863 nan 8.150 nan 0.000 0.518 42 D N 2.367 122.656 120.400 -0.185 0.000 2.462 42 D HA 0.319 4.959 4.640 -0.000 0.000 0.245 42 D C -0.569 175.825 176.300 0.157 0.000 1.122 42 D CA 0.161 54.171 54.000 0.017 0.000 0.864 42 D CB 1.691 42.570 40.800 0.131 0.000 1.098 42 D HN 0.390 nan 8.370 nan 0.000 0.541 43 T N 3.203 117.822 114.554 0.108 0.000 2.882 43 T HA 0.526 4.876 4.350 -0.000 0.000 0.287 43 T C -0.200 174.589 174.700 0.149 0.000 0.992 43 T CA -0.617 61.523 62.100 0.067 0.000 1.076 43 T CB 0.879 69.735 68.868 -0.020 0.000 0.961 43 T HN 0.364 nan 8.240 nan 0.000 0.490 44 W N 0.888 122.182 121.300 -0.010 0.000 3.137 44 W HA 0.639 5.299 4.660 -0.000 0.000 0.324 44 W C -1.490 175.018 176.519 -0.018 0.000 1.253 44 W CA -0.918 56.422 57.345 -0.008 0.000 1.183 44 W CB 1.004 30.462 29.460 -0.004 0.000 1.424 44 W HN 0.601 nan 8.180 nan 0.000 0.566 45 T N 0.795 115.462 114.554 0.187 0.000 2.907 45 T HA 0.382 4.732 4.350 -0.000 0.000 0.292 45 T C 0.760 175.628 174.700 0.280 0.000 1.043 45 T CA -0.487 61.623 62.100 0.016 0.000 1.003 45 T CB 2.126 70.978 68.868 -0.027 0.000 1.084 45 T HN 0.538 nan 8.240 nan 0.000 0.483 46 R N 1.495 122.075 120.500 0.134 0.000 2.148 46 R HA 0.196 4.536 4.340 -0.000 0.000 0.223 46 R C 1.052 177.398 176.300 0.077 0.000 1.088 46 R CA 0.803 57.006 56.100 0.171 0.000 0.985 46 R CB -0.434 29.893 30.300 0.044 0.000 0.880 46 R HN 0.991 nan 8.270 nan 0.000 0.451 47 G N 1.459 110.276 108.800 0.029 0.000 3.276 47 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.679 47 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.679 47 G C -0.833 174.069 174.900 0.004 0.000 0.911 47 G CA -0.064 45.047 45.100 0.018 0.000 0.797 47 G HN 0.320 nan 8.290 nan 0.000 0.503 48 N N 0.159 118.858 118.700 -0.002 0.000 3.512 48 N HA 0.431 5.170 4.740 -0.000 0.000 0.360 48 N C -0.377 175.134 175.510 0.001 0.000 1.593 48 N CA -0.482 52.556 53.050 -0.019 0.000 0.672 48 N CB 0.543 39.024 38.487 -0.010 0.000 2.105 48 N HN 0.520 nan 8.380 nan 0.000 0.645 49 D N -0.348 120.071 120.400 0.031 0.000 2.483 49 D HA 0.210 4.849 4.640 -0.000 0.000 0.261 49 D C 0.553 176.863 176.300 0.017 0.000 1.318 49 D CA 0.452 54.501 54.000 0.083 0.000 1.201 49 D CB -0.609 40.270 40.800 0.131 0.000 1.127 49 D HN 0.587 nan 8.370 nan 0.000 0.519 50 G N 1.215 109.889 108.800 -0.210 0.000 3.228 50 G HA2 0.472 4.432 3.960 -0.000 0.000 0.245 50 G HA3 0.472 4.432 3.960 -0.000 0.000 0.245 50 G C 0.886 175.263 174.900 -0.871 0.000 1.051 50 G CA 0.317 45.130 45.100 -0.479 0.000 0.809 50 G HN 0.799 nan 8.290 nan 0.000 0.531 51 G N -0.696 107.660 108.800 -0.740 0.000 2.499 51 G HA2 0.389 4.349 3.960 -0.000 0.000 0.232 51 G HA3 0.389 4.349 3.960 -0.000 0.000 0.232 51 G C 0.465 175.111 174.900 -0.423 0.000 1.251 51 G CA 0.308 45.082 45.100 -0.544 0.000 0.917 51 G HN 1.913 nan 8.290 nan 0.000 0.580 52 G N -2.751 105.704 108.800 -0.576 0.000 2.455 52 G HA2 0.781 4.741 3.960 -0.000 0.000 0.223 52 G HA3 0.781 4.741 3.960 -0.000 0.000 0.223 52 G C 0.367 174.487 174.900 -1.300 0.000 1.226 52 G CA 1.188 45.577 45.100 -1.184 0.000 0.948 52 G HN 2.899 nan 8.290 nan 0.000 0.478 53 G N -2.496 105.404 108.800 -1.500 0.000 2.321 53 G HA2 0.646 4.606 3.960 -0.000 0.000 0.296 53 G HA3 0.646 4.606 3.960 -0.000 0.000 0.296 53 G C -1.520 173.005 174.900 -0.625 0.000 1.287 53 G CA 0.726 45.314 45.100 -0.854 0.000 0.846 53 G HN 1.372 nan 8.290 nan 0.000 0.508 54 T N 0.635 115.135 114.554 -0.089 0.000 3.071 54 T HA 0.659 5.009 4.350 -0.000 0.000 0.311 54 T C -0.631 174.180 174.700 0.186 0.000 1.042 54 T CA -0.325 61.809 62.100 0.057 0.000 1.028 54 T CB 1.535 70.384 68.868 -0.031 0.000 1.068 54 T HN 0.635 nan 8.240 nan 0.000 0.451 55 S N 3.349 119.194 115.700 0.242 0.000 2.472 55 S HA 0.655 5.125 4.470 -0.000 0.000 0.303 55 S C -0.467 174.202 174.600 0.114 0.000 1.099 55 S CA -0.830 57.483 58.200 0.187 0.000 1.077 55 S CB 0.999 64.309 63.200 0.183 0.000 1.031 55 S HN 0.589 nan 8.310 nan 0.000 0.487 56 M N 3.061 122.731 119.600 0.118 0.000 2.190 56 M HA 0.479 4.959 4.480 -0.000 0.000 0.312 56 M C -1.352 175.226 176.300 0.464 0.000 0.990 56 M CA -0.612 54.810 55.300 0.202 0.000 0.927 56 M CB 1.827 34.439 32.600 0.019 0.000 1.571 56 M HN 0.290 nan 8.290 nan 0.000 0.427 57 V N 4.476 124.659 119.914 0.447 0.000 2.604 57 V HA 0.573 4.693 4.120 -0.000 0.000 0.305 57 V C -0.768 175.329 176.094 0.005 0.000 1.043 57 V CA -0.743 61.733 62.300 0.293 0.000 0.888 57 V CB 2.548 34.495 31.823 0.207 0.000 0.995 57 V HN 0.792 nan 8.190 nan 0.000 0.429 58 I N 4.593 124.964 120.570 -0.332 0.000 2.530 58 I HA 0.689 4.859 4.170 -0.000 0.000 0.297 58 I C -0.568 175.449 176.117 -0.166 0.000 1.011 58 I CA 0.005 60.985 61.300 -0.533 0.000 1.107 58 I CB 1.594 38.915 38.000 -1.131 0.000 1.285 58 I HN 0.920 nan 8.210 nan 0.000 0.436 59 Q N 4.877 124.627 119.800 -0.083 0.000 2.633 59 Q HA 0.289 4.629 4.340 -0.000 0.000 0.289 59 Q C -1.127 174.879 176.000 0.010 0.000 0.940 59 Q CA -0.829 54.971 55.803 -0.004 0.000 0.785 59 Q CB 1.386 30.125 28.738 0.002 0.000 1.467 59 Q HN 0.690 nan 8.270 nan 0.000 0.401 60 D N -0.094 120.325 120.400 0.032 0.000 2.811 60 D HA -0.159 4.481 4.640 -0.000 0.000 0.231 60 D C 0.225 176.543 176.300 0.030 0.000 1.157 60 D CA 1.673 55.694 54.000 0.034 0.000 0.716 60 D CB -1.112 39.702 40.800 0.023 0.000 1.077 60 D HN 0.760 nan 8.370 nan 0.000 0.428 61 G N -0.204 108.618 108.800 0.038 0.000 2.634 61 G HA2 0.282 4.242 3.960 -0.000 0.000 0.255 61 G HA3 0.282 4.242 3.960 -0.000 0.000 0.255 61 G C 1.370 176.273 174.900 0.005 0.000 1.205 61 G CA 0.379 45.493 45.100 0.025 0.000 0.884 61 G HN 0.139 nan 8.290 nan 0.000 0.549 62 T N -2.208 112.336 114.554 -0.016 0.000 2.962 62 T HA -0.083 4.267 4.350 -0.000 0.000 0.270 62 T C 1.967 176.614 174.700 -0.089 0.000 1.088 62 T CA 1.908 63.991 62.100 -0.029 0.000 1.127 62 T CB -0.163 68.691 68.868 -0.025 0.000 0.883 62 T HN 0.355 nan 8.240 nan 0.000 0.493 63 T N 0.675 115.112 114.554 -0.195 0.000 2.980 63 T HA 0.316 4.666 4.350 -0.000 0.000 0.239 63 T C 0.106 174.519 174.700 -0.477 0.000 1.011 63 T CA 0.055 61.882 62.100 -0.456 0.000 1.171 63 T CB -0.205 68.145 68.868 -0.863 0.000 0.873 63 T HN 0.391 nan 8.240 nan 0.000 0.431 64 F N 2.449 122.425 119.950 0.044 0.000 2.371 64 F HA 0.370 4.897 4.527 -0.000 0.000 0.363 64 F C 1.536 177.357 175.800 0.035 0.000 1.122 64 F CA -0.839 57.193 58.000 0.054 0.000 1.129 64 F CB 0.903 39.938 39.000 0.059 0.000 1.173 64 F HN 0.120 nan 8.300 nan 0.000 0.489 65 E N 3.092 123.415 120.200 0.204 0.000 2.049 65 E HA -0.194 4.155 4.350 -0.000 0.000 0.198 65 E C 0.221 176.894 176.600 0.122 0.000 1.007 65 E CA 1.329 57.811 56.400 0.136 0.000 0.809 65 E CB 0.292 30.064 29.700 0.120 0.000 0.749 65 E HN 0.558 nan 8.360 nan 0.000 0.450 66 K N -1.088 119.414 120.400 0.171 0.000 2.587 66 K HA 0.402 4.722 4.320 -0.000 0.000 0.256 66 K C -1.538 175.162 176.600 0.167 0.000 0.974 66 K CA -0.077 56.293 56.287 0.138 0.000 0.855 66 K CB 1.843 34.410 32.500 0.113 0.000 1.292 66 K HN 0.156 nan 8.250 nan 0.000 0.444 67 G N 1.219 110.077 108.800 0.096 0.000 2.682 67 G HA2 0.709 4.669 3.960 -0.000 0.000 0.300 67 G HA3 0.709 4.669 3.960 -0.000 0.000 0.300 67 G C -1.149 173.866 174.900 0.192 0.000 1.391 67 G CA -0.841 44.310 45.100 0.085 0.000 0.990 67 G HN 0.586 nan 8.290 nan 0.000 0.501 68 G N -0.819 108.093 108.800 0.185 0.000 2.591 68 G HA2 0.601 4.561 3.960 -0.000 0.000 0.306 68 G HA3 0.601 4.561 3.960 -0.000 0.000 0.306 68 G C -1.298 173.672 174.900 0.117 0.000 1.334 68 G CA -0.594 44.636 45.100 0.217 0.000 0.981 68 G HN 1.020 nan 8.290 nan 0.000 0.491 69 V N 2.595 122.540 119.914 0.051 0.000 2.357 69 V HA 0.360 4.480 4.120 -0.000 0.000 0.281 69 V C -0.879 175.196 176.094 -0.032 0.000 1.015 69 V CA -1.298 60.947 62.300 -0.092 0.000 0.827 69 V CB 0.929 32.561 31.823 -0.319 0.000 1.018 69 V HN 0.619 nan 8.190 nan 0.000 0.432 70 N N 2.741 121.456 118.700 0.025 0.000 2.443 70 N HA 0.730 5.470 4.740 -0.000 0.000 0.295 70 N C -0.672 174.881 175.510 0.072 0.000 1.076 70 N CA -0.329 52.772 53.050 0.083 0.000 0.919 70 N CB 2.449 41.016 38.487 0.132 0.000 1.176 70 N HN 0.391 nan 8.380 nan 0.000 0.487 71 V N 0.537 120.500 119.914 0.082 0.000 2.735 71 V HA 0.727 4.847 4.120 -0.000 0.000 0.310 71 V C -0.508 175.628 176.094 0.069 0.000 1.061 71 V CA -0.654 61.678 62.300 0.055 0.000 0.913 71 V CB 1.849 33.672 31.823 0.001 0.000 1.005 71 V HN 0.893 nan 8.190 nan 0.000 0.428 72 S N 2.585 118.307 115.700 0.036 0.000 2.536 72 S HA 0.801 5.271 4.470 -0.000 0.000 0.271 72 S C -1.399 173.136 174.600 -0.108 0.000 1.134 72 S CA -0.726 57.466 58.200 -0.014 0.000 0.897 72 S CB 1.941 65.246 63.200 0.176 0.000 1.094 72 S HN 0.475 nan 8.310 nan 0.000 0.473 73 V N 2.476 122.277 119.914 -0.187 0.000 2.385 73 V HA 0.601 4.721 4.120 -0.000 0.000 0.277 73 V C -0.804 175.145 176.094 -0.241 0.000 1.012 73 V CA -0.448 61.718 62.300 -0.222 0.000 0.832 73 V CB 1.059 32.829 31.823 -0.089 0.000 1.028 73 V HN 0.836 nan 8.190 nan 0.000 0.436 74 V N 5.960 125.665 119.914 -0.350 0.000 2.823 74 V HA 0.822 4.942 4.120 -0.000 0.000 0.312 74 V C -1.148 174.660 176.094 -0.477 0.000 1.072 74 V CA -0.569 61.507 62.300 -0.373 0.000 0.937 74 V CB 2.392 34.155 31.823 -0.101 0.000 1.013 74 V HN 0.876 nan 8.190 nan 0.000 0.430 75 Y N 1.786 121.828 120.300 -0.429 0.000 2.677 75 Y HA 0.936 5.486 4.550 -0.000 0.000 0.334 75 Y C -0.022 175.593 175.900 -0.474 0.000 1.196 75 Y CA -0.221 57.489 58.100 -0.649 0.000 1.059 75 Y CB 1.211 39.552 38.460 -0.198 0.000 1.315 75 Y HN 1.197 nan 8.280 nan 0.000 0.455 76 G N 0.748 109.370 108.800 -0.297 0.000 2.217 76 G HA2 0.045 4.004 3.960 -0.000 0.000 0.173 76 G HA3 0.045 4.004 3.960 -0.000 0.000 0.173 76 G C -1.607 173.412 174.900 0.199 0.000 1.324 76 G CA -0.889 44.225 45.100 0.023 0.000 1.225 76 G HN 0.803 nan 8.290 nan 0.000 0.494 77 Q N 0.378 120.328 119.800 0.249 0.000 2.313 77 Q HA 0.531 4.871 4.340 -0.000 0.000 0.266 77 Q C 0.135 176.398 176.000 0.439 0.000 0.989 77 Q CA -0.057 55.924 55.803 0.296 0.000 0.890 77 Q CB 1.637 30.480 28.738 0.175 0.000 1.200 77 Q HN 0.459 nan 8.270 nan 0.000 0.396 78 L N 2.717 124.180 121.223 0.402 0.000 2.261 78 L HA 0.190 4.530 4.340 -0.000 0.000 0.289 78 L C -0.049 176.893 176.870 0.121 0.000 1.059 78 L CA -0.206 54.786 54.840 0.254 0.000 0.816 78 L CB 0.972 43.187 42.059 0.260 0.000 1.191 78 L HN 0.678 nan 8.230 nan 0.000 0.431 79 S N 6.808 122.537 115.700 0.049 0.000 2.525 79 S HA 0.161 4.630 4.470 -0.000 0.000 0.285 79 S C -1.347 173.255 174.600 0.003 0.000 1.283 79 S CA -1.001 57.207 58.200 0.013 0.000 1.072 79 S CB 1.028 64.208 63.200 -0.033 0.000 0.867 79 S HN 0.508 nan 8.310 nan 0.000 0.492 80 P HA -0.107 nan 4.420 nan 0.000 0.216 80 P C 1.372 178.654 177.300 -0.031 0.000 1.150 80 P CA 1.719 64.815 63.100 -0.005 0.000 0.843 80 P CB -0.186 31.513 31.700 -0.002 0.000 0.787 81 A N -0.039 122.759 122.820 -0.036 0.000 1.978 81 A HA -0.088 4.231 4.320 -0.000 0.000 0.220 81 A C 2.294 179.846 177.584 -0.054 0.000 1.170 81 A CA 2.051 54.058 52.037 -0.050 0.000 0.636 81 A CB -1.372 17.596 19.000 -0.054 0.000 0.810 81 A HN 0.250 nan 8.150 nan 0.000 0.448 82 A N -0.911 121.879 122.820 -0.051 0.000 2.081 82 A HA 0.260 4.579 4.320 -0.000 0.000 0.214 82 A C 2.067 179.726 177.584 0.125 0.000 1.158 82 A CA 1.008 53.040 52.037 -0.008 0.000 0.724 82 A CB -0.497 18.402 19.000 -0.169 0.000 0.826 82 A HN 0.285 nan 8.150 nan 0.000 0.463 83 V N 1.314 121.240 119.914 0.019 0.000 2.255 83 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 83 V C 2.971 178.974 176.094 -0.152 0.000 1.051 83 V CA 2.570 64.853 62.300 -0.028 0.000 1.018 83 V CB -1.156 30.628 31.823 -0.065 0.000 0.641 83 V HN 0.768 nan 8.190 nan 0.000 0.445 84 S N 1.176 116.683 115.700 -0.322 0.000 2.419 84 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 84 S C 1.931 176.460 174.600 -0.118 0.000 1.019 84 S CA 1.369 59.200 58.200 -0.613 0.000 0.982 84 S CB -0.574 62.345 63.200 -0.469 0.000 0.789 84 S HN 0.642 nan 8.310 nan 0.000 0.490 85 A N 1.075 123.903 122.820 0.014 0.000 2.169 85 A HA 0.387 4.706 4.320 -0.000 0.000 0.212 85 A C 2.092 179.700 177.584 0.039 0.000 1.153 85 A CA 0.424 52.531 52.037 0.117 0.000 0.756 85 A CB -0.627 18.502 19.000 0.215 0.000 0.813 85 A HN 0.519 nan 8.150 nan 0.000 0.471 86 M N -1.030 118.509 119.600 -0.103 0.000 2.358 86 M HA -0.007 4.473 4.480 -0.000 0.000 0.264 86 M C 0.762 176.789 176.300 -0.455 0.000 1.064 86 M CA 1.300 56.269 55.300 -0.553 0.000 1.093 86 M CB 0.039 32.357 32.600 -0.469 0.000 1.401 86 M HN 0.359 nan 8.290 nan 0.000 0.440 87 K N -2.168 118.104 120.400 -0.213 0.000 2.675 87 K HA 0.332 4.652 4.320 -0.000 0.000 0.280 87 K C -0.242 176.293 176.600 -0.109 0.000 0.993 87 K CA 0.050 56.170 56.287 -0.277 0.000 0.863 87 K CB 0.648 32.777 32.500 -0.619 0.000 1.438 87 K HN -0.130 nan 8.250 nan 0.000 0.389 88 A N 1.834 124.601 122.820 -0.089 0.000 1.828 88 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 88 A C 0.400 177.912 177.584 -0.119 0.000 1.203 88 A CA 2.199 54.267 52.037 0.052 0.000 0.614 88 A CB -0.581 18.575 19.000 0.259 0.000 0.844 88 A HN 0.724 nan 8.150 nan 0.000 0.445 89 D N -0.812 119.449 120.400 -0.232 0.000 2.349 89 D HA 0.315 4.954 4.640 -0.000 0.000 0.232 89 D C -0.123 175.934 176.300 -0.404 0.000 1.071 89 D CA -0.508 53.261 54.000 -0.386 0.000 0.832 89 D CB 0.341 40.986 40.800 -0.258 0.000 1.086 89 D HN 0.533 nan 8.370 nan 0.000 0.504 90 H N 2.518 121.491 119.070 -0.163 0.000 2.507 90 H HA 0.375 4.931 4.556 -0.000 0.000 0.271 90 H C -0.161 175.094 175.328 -0.122 0.000 1.224 90 H CA -0.488 55.454 56.048 -0.177 0.000 1.000 90 H CB 0.234 29.918 29.762 -0.131 0.000 1.663 90 H HN 0.333 nan 8.280 nan 0.000 0.548 91 K N 0.538 120.874 120.400 -0.106 0.000 2.464 91 K HA -0.003 4.316 4.320 -0.000 0.000 0.206 91 K C 1.433 177.988 176.600 -0.074 0.000 1.186 91 K CA 0.451 56.704 56.287 -0.057 0.000 0.990 91 K CB 0.504 32.959 32.500 -0.075 0.000 1.003 91 K HN 0.354 nan 8.250 nan 0.000 0.562 92 N N 0.819 119.447 118.700 -0.120 0.000 2.573 92 N HA -0.078 4.661 4.740 -0.000 0.000 0.187 92 N C 1.072 176.530 175.510 -0.088 0.000 1.107 92 N CA 0.490 53.472 53.050 -0.113 0.000 0.918 92 N CB -0.012 38.380 38.487 -0.159 0.000 0.966 92 N HN 0.028 nan 8.380 nan 0.000 0.448 93 L N -0.505 120.675 121.223 -0.071 0.000 2.467 93 L HA 0.314 4.654 4.340 -0.000 0.000 0.193 93 L C 1.332 178.203 176.870 0.002 0.000 1.324 93 L CA -0.096 54.732 54.840 -0.020 0.000 2.976 93 L CB -0.430 41.633 42.059 0.006 0.000 2.863 93 L HN 0.390 nan 8.230 nan 0.000 1.094 94 R N -1.132 119.381 120.500 0.022 0.000 3.698 94 R HA 0.296 4.635 4.340 -0.000 0.000 0.262 94 R C -1.745 174.574 176.300 0.032 0.000 0.894 94 R CA -0.878 55.234 56.100 0.021 0.000 0.755 94 R CB 0.752 31.060 30.300 0.014 0.000 1.752 94 R HN 0.301 nan 8.270 nan 0.000 0.437 95 L N 0.221 121.461 121.223 0.027 0.000 1.807 95 L HA -0.060 4.280 4.340 -0.000 0.000 0.541 95 L C -2.520 174.366 176.870 0.027 0.000 1.001 95 L CA -0.325 54.533 54.840 0.030 0.000 1.192 95 L CB 0.020 42.103 42.059 0.040 0.000 1.929 95 L HN 0.680 nan 8.230 nan 0.000 1.031 96 P HA 0.051 nan 4.420 nan 0.000 0.231 96 P C -0.150 177.164 177.300 0.023 0.000 1.756 96 P CA 0.306 63.417 63.100 0.020 0.000 0.990 96 P CB 0.188 31.897 31.700 0.015 0.000 1.973 97 E N 1.540 121.758 120.200 0.030 0.000 2.351 97 E HA -0.016 4.334 4.350 -0.000 0.000 0.266 97 E C -0.224 176.393 176.600 0.029 0.000 1.031 97 E CA -0.328 56.093 56.400 0.035 0.000 0.911 97 E CB 0.183 29.911 29.700 0.047 0.000 0.986 97 E HN 0.161 nan 8.360 nan 0.000 0.446 98 D N 5.370 125.785 120.400 0.026 0.000 2.412 98 D HA 0.007 4.647 4.640 -0.000 0.000 0.257 98 D C -1.806 174.506 176.300 0.019 0.000 1.217 98 D CA -1.270 52.742 54.000 0.020 0.000 0.897 98 D CB 0.889 41.700 40.800 0.018 0.000 1.132 98 D HN 0.218 nan 8.370 nan 0.000 0.493 99 P HA 0.132 nan 4.420 nan 0.000 0.254 99 P C 0.017 177.322 177.300 0.009 0.000 1.620 99 P CA -0.137 62.971 63.100 0.012 0.000 1.050 99 P CB 0.283 31.989 31.700 0.010 0.000 1.539 100 K N -1.530 118.876 120.400 0.010 0.000 11.238 100 K HA -0.281 4.039 4.320 -0.000 0.000 0.527 100 K C 1.656 178.259 176.600 0.006 0.000 0.396 100 K CA 2.571 58.863 56.287 0.008 0.000 1.912 100 K CB -2.667 29.838 32.500 0.009 0.000 0.792 100 K HN 0.062 nan 8.250 nan 0.000 1.257 101 T N -0.586 113.971 114.554 0.004 0.000 2.607 101 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 101 T C 1.201 175.902 174.700 0.001 0.000 1.049 101 T CA 2.174 64.275 62.100 0.002 0.000 1.162 101 T CB -0.288 68.580 68.868 0.000 0.000 0.863 101 T HN 0.700 nan 8.240 nan 0.000 0.424 102 G N -0.133 108.667 108.800 0.000 0.000 4.571 102 G HA2 0.216 4.176 3.960 -0.000 0.000 0.226 102 G HA3 0.216 4.176 3.960 -0.000 0.000 0.226 102 G C -0.047 174.851 174.900 -0.002 0.000 1.529 102 G CA -0.594 44.506 45.100 -0.000 0.000 1.161 102 G HN 0.417 nan 8.290 nan 0.000 0.572 103 L N 1.423 122.645 121.223 -0.002 0.000 3.100 103 L HA 0.300 4.640 4.340 -0.000 0.000 0.259 103 L C -2.043 174.826 176.870 -0.001 0.000 1.316 103 L CA -1.507 53.331 54.840 -0.004 0.000 0.992 103 L CB 0.708 42.763 42.059 -0.007 0.000 1.390 103 L HN 0.027 nan 8.230 nan 0.000 0.550 104 P HA 0.175 nan 4.420 nan 0.000 0.271 104 P C 0.520 177.823 177.300 0.006 0.000 1.216 104 P CA 0.219 63.322 63.100 0.006 0.000 0.771 104 P CB 2.538 34.242 31.700 0.007 0.000 0.864 105 V N 0.066 119.985 119.914 0.009 0.000 6.064 105 V HA -0.065 4.055 4.120 -0.000 0.000 1.015 105 V C -0.199 175.902 176.094 0.011 0.000 2.800 105 V CA 0.871 63.177 62.300 0.010 0.000 5.248 105 V CB -1.369 30.459 31.823 0.008 0.000 0.195 105 V HN 0.918 nan 8.190 nan 0.000 0.701 106 T N -2.314 112.248 114.554 0.013 0.000 2.977 106 T HA 0.714 5.064 4.350 -0.000 0.000 0.345 106 T C -0.868 173.847 174.700 0.025 0.000 1.562 106 T CA 0.325 62.435 62.100 0.017 0.000 1.090 106 T CB 2.999 71.867 68.868 0.000 0.000 1.383 106 T HN 0.342 nan 8.240 nan 0.000 0.484 107 D N 0.660 121.084 120.400 0.039 0.000 4.807 107 D HA 0.281 4.921 4.640 -0.000 0.000 0.221 107 D C -0.268 176.075 176.300 0.071 0.000 1.840 107 D CA 0.461 54.489 54.000 0.047 0.000 0.973 107 D CB -0.407 40.418 40.800 0.042 0.000 2.498 107 D HN 1.062 nan 8.370 nan 0.000 0.484 108 G N 0.955 109.804 108.800 0.081 0.000 3.565 108 G HA2 0.590 4.550 3.960 -0.000 0.000 0.346 108 G HA3 0.590 4.550 3.960 -0.000 0.000 0.346 108 G C -1.119 173.857 174.900 0.127 0.000 1.363 108 G CA -0.167 44.992 45.100 0.099 0.000 1.134 108 G HN 0.257 nan 8.290 nan 0.000 0.471 109 V N 1.685 121.700 119.914 0.169 0.000 2.914 109 V HA 0.575 4.695 4.120 -0.000 0.000 0.314 109 V C -0.447 175.840 176.094 0.322 0.000 1.084 109 V CA -1.027 61.408 62.300 0.225 0.000 0.963 109 V CB 2.686 34.637 31.823 0.213 0.000 1.025 109 V HN 0.739 nan 8.190 nan 0.000 0.432 110 K N 3.442 124.073 120.400 0.385 0.000 2.123 110 K HA 0.794 5.114 4.320 -0.000 0.000 0.259 110 K C -1.044 175.995 176.600 0.731 0.000 0.960 110 K CA -0.382 56.186 56.287 0.469 0.000 0.872 110 K CB 1.800 34.468 32.500 0.280 0.000 1.079 110 K HN 0.537 nan 8.250 nan 0.000 0.440 111 F N 0.443 120.731 119.950 0.563 0.000 2.613 111 F HA 0.716 5.243 4.527 -0.000 0.000 0.310 111 F C -1.932 174.272 175.800 0.674 0.000 1.085 111 F CA -1.405 56.959 58.000 0.606 0.000 0.945 111 F CB 1.584 40.870 39.000 0.477 0.000 1.298 111 F HN 0.562 nan 8.300 nan 0.000 0.455 112 F N 2.549 122.685 119.950 0.309 0.000 2.578 112 F HA 0.873 5.400 4.527 -0.000 0.000 0.311 112 F C -1.662 174.129 175.800 -0.014 0.000 1.094 112 F CA -0.679 57.360 58.000 0.065 0.000 0.923 112 F CB 2.091 41.304 39.000 0.356 0.000 1.230 112 F HN 0.994 nan 8.300 nan 0.000 0.450 113 A N 3.781 126.088 122.820 -0.854 0.000 2.465 113 A HA 0.682 5.002 4.320 -0.000 0.000 0.292 113 A C -1.485 175.581 177.584 -0.862 0.000 1.041 113 A CA -0.328 51.151 52.037 -0.930 0.000 0.718 113 A CB 0.492 18.839 19.000 -1.088 0.000 1.266 113 A HN 1.532 nan 8.150 nan 0.000 0.403 114 C N 0.783 119.753 119.300 -0.550 0.000 2.535 114 C HA 1.038 5.498 4.460 -0.000 0.000 0.319 114 C C 0.212 175.157 174.990 -0.074 0.000 1.171 114 C CA 0.198 59.057 59.018 -0.265 0.000 1.394 114 C CB 0.804 28.462 27.740 -0.137 0.000 1.990 114 C HN 2.031 nan 8.230 nan 0.000 0.466 115 G N 2.102 110.885 108.800 -0.028 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 -2.241 172.711 174.900 0.087 0.000 1.435 115 G CA -0.788 44.349 45.100 0.061 0.000 0.826 115 G HN 1.255 nan 8.290 nan 0.000 0.491 116 L N 0.943 122.253 121.223 0.145 0.000 2.296 116 L HA 0.805 5.145 4.340 -0.000 0.000 0.286 116 L C 0.003 176.908 176.870 0.059 0.000 1.023 116 L CA -0.547 54.370 54.840 0.130 0.000 0.812 116 L CB 1.781 43.987 42.059 0.246 0.000 1.223 116 L HN 0.543 nan 8.230 nan 0.000 0.421 117 S N 6.142 121.870 115.700 0.046 0.000 2.513 117 S HA 0.804 5.274 4.470 -0.000 0.000 0.299 117 S C -0.781 173.816 174.600 -0.004 0.000 1.087 117 S CA -0.756 57.456 58.200 0.020 0.000 1.012 117 S CB 1.325 64.588 63.200 0.105 0.000 1.044 117 S HN 0.733 nan 8.310 nan 0.000 0.485 118 M N 4.494 124.057 119.600 -0.060 0.000 2.365 118 M HA 0.698 5.178 4.480 -0.000 0.000 0.287 118 M C -2.375 173.898 176.300 -0.044 0.000 1.154 118 M CA -0.497 54.751 55.300 -0.087 0.000 0.941 118 M CB 1.769 34.231 32.600 -0.231 0.000 1.704 118 M HN 0.397 nan 8.290 nan 0.000 0.479 119 V N 5.443 125.348 119.914 -0.014 0.000 2.686 119 V HA 0.654 4.774 4.120 -0.000 0.000 0.306 119 V C -0.951 175.020 176.094 -0.206 0.000 1.065 119 V CA -0.646 61.613 62.300 -0.069 0.000 0.894 119 V CB 2.223 34.071 31.823 0.042 0.000 1.004 119 V HN 0.750 nan 8.190 nan 0.000 0.424 120 I N 4.081 124.453 120.570 -0.331 0.000 2.498 120 I HA 0.514 4.684 4.170 -0.000 0.000 0.290 120 I C -0.779 175.173 176.117 -0.276 0.000 1.032 120 I CA -0.514 60.642 61.300 -0.240 0.000 1.073 120 I CB 2.001 39.922 38.000 -0.132 0.000 1.251 120 I HN 0.607 nan 8.210 nan 0.000 0.426 121 H N 5.327 124.458 119.070 0.102 0.000 2.866 121 H HA 0.363 4.919 4.556 -0.000 0.000 0.287 121 H C -2.528 172.906 175.328 0.176 0.000 1.106 121 H CA -1.767 54.317 56.048 0.060 0.000 1.396 121 H CB 1.654 31.390 29.762 -0.044 0.000 1.469 121 H HN 0.158 nan 8.280 nan 0.000 0.500 122 P HA -0.054 nan 4.420 nan 0.000 0.269 122 P C 1.326 178.687 177.300 0.102 0.000 1.215 122 P CA -0.133 63.112 63.100 0.241 0.000 0.780 122 P CB 1.590 33.397 31.700 0.179 0.000 0.898 123 V N 0.789 120.726 119.914 0.040 0.000 2.358 123 V HA -0.131 3.989 4.120 -0.000 0.000 0.246 123 V C 1.185 177.212 176.094 -0.112 0.000 1.047 123 V CA 1.555 63.854 62.300 -0.001 0.000 1.035 123 V CB -0.795 31.040 31.823 0.020 0.000 0.658 123 V HN 0.666 nan 8.190 nan 0.000 0.452 124 N N 0.274 118.912 118.700 -0.105 0.000 2.458 124 N HA 0.101 4.841 4.740 -0.000 0.000 0.270 124 N C -1.877 173.503 175.510 -0.216 0.000 1.102 124 N CA -1.711 51.215 53.050 -0.208 0.000 0.967 124 N CB 1.838 40.337 38.487 0.020 0.000 1.078 124 N HN 0.009 nan 8.380 nan 0.000 0.471 125 P HA -0.137 nan 4.420 nan 0.000 0.218 125 P C 0.570 177.837 177.300 -0.055 0.000 1.146 125 P CA 1.379 64.336 63.100 -0.238 0.000 0.820 125 P CB 0.114 31.625 31.700 -0.315 0.000 0.778 126 H N -1.752 117.399 119.070 0.136 0.000 2.544 126 H HA 0.324 4.880 4.556 -0.000 0.000 0.269 126 H C 0.799 176.229 175.328 0.170 0.000 0.970 126 H CA 0.261 56.463 56.048 0.255 0.000 1.219 126 H CB 0.078 29.947 29.762 0.178 0.000 1.421 126 H HN 0.048 nan 8.280 nan 0.000 0.555 127 A N 3.596 126.515 122.820 0.165 0.000 2.289 127 A HA 0.345 4.665 4.320 -0.000 0.000 0.298 127 A C -2.233 175.418 177.584 0.111 0.000 1.208 127 A CA -1.437 50.652 52.037 0.086 0.000 0.845 127 A CB 0.507 19.516 19.000 0.016 0.000 1.125 127 A HN -0.030 nan 8.150 nan 0.000 0.517 128 P HA 0.189 nan 4.420 nan 0.000 0.279 128 P C 0.015 177.433 177.300 0.198 0.000 1.239 128 P CA 0.021 63.200 63.100 0.131 0.000 0.789 128 P CB 0.687 32.444 31.700 0.095 0.000 0.933 129 T N 1.884 116.480 114.554 0.069 0.000 2.932 129 T HA 0.270 4.620 4.350 -0.000 0.000 0.312 129 T C 0.424 175.080 174.700 -0.074 0.000 1.071 129 T CA 0.760 62.841 62.100 -0.031 0.000 1.128 129 T CB 0.050 68.808 68.868 -0.182 0.000 0.984 129 T HN 0.478 nan 8.240 nan 0.000 0.549 130 T N 1.202 115.652 114.554 -0.173 0.000 2.841 130 T HA 0.469 4.819 4.350 -0.000 0.000 0.296 130 T C -1.847 172.777 174.700 -0.126 0.000 1.166 130 T CA -0.770 61.204 62.100 -0.210 0.000 1.007 130 T CB 1.391 70.025 68.868 -0.390 0.000 1.253 130 T HN 0.748 nan 8.240 nan 0.000 0.511 131 H N 2.264 121.231 119.070 -0.171 0.000 2.930 131 H HA 0.742 5.297 4.556 -0.000 0.000 0.371 131 H C -2.088 173.145 175.328 -0.159 0.000 1.169 131 H CA -0.687 55.272 56.048 -0.149 0.000 1.157 131 H CB 1.870 31.579 29.762 -0.088 0.000 1.789 131 H HN 0.682 nan 8.280 nan 0.000 0.547 132 L N 4.268 124.902 121.223 -0.982 0.000 2.505 132 L HA 0.444 4.784 4.340 -0.000 0.000 0.259 132 L C -2.030 174.311 176.870 -0.881 0.000 0.952 132 L CA -0.633 53.684 54.840 -0.872 0.000 0.840 132 L CB 2.230 43.897 42.059 -0.653 0.000 1.358 132 L HN 0.739 nan 8.230 nan 0.000 0.409 133 N N 2.796 120.951 118.700 -0.908 0.000 2.406 133 N HA 0.412 5.152 4.740 -0.000 0.000 0.283 133 N C -2.291 172.628 175.510 -0.985 0.000 1.074 133 N CA -0.215 52.456 53.050 -0.632 0.000 0.916 133 N CB 1.934 40.207 38.487 -0.356 0.000 1.639 133 N HN 0.601 nan 8.380 nan 0.000 0.485 134 Y N 1.694 121.824 120.300 -0.282 0.000 2.442 134 Y HA 0.534 5.084 4.550 -0.000 0.000 0.344 134 Y C 0.306 176.218 175.900 0.019 0.000 0.976 134 Y CA -0.856 57.106 58.100 -0.230 0.000 1.040 134 Y CB 1.899 40.086 38.460 -0.455 0.000 1.228 134 Y HN 0.480 nan 8.280 nan 0.000 0.451 135 R N 1.532 122.174 120.500 0.235 0.000 2.692 135 R HA 0.559 4.899 4.340 -0.000 0.000 0.269 135 R C -2.498 173.908 176.300 0.177 0.000 1.030 135 R CA -1.013 55.192 56.100 0.174 0.000 0.882 135 R CB 1.986 32.308 30.300 0.036 0.000 1.250 135 R HN 0.703 nan 8.270 nan 0.000 0.465 136 Y N 1.859 122.057 120.300 -0.171 0.000 2.391 136 Y HA 0.622 5.172 4.550 -0.000 0.000 0.341 136 Y C -1.880 173.763 175.900 -0.428 0.000 0.965 136 Y CA -1.038 56.807 58.100 -0.425 0.000 1.067 136 Y CB 1.725 39.913 38.460 -0.453 0.000 1.199 136 Y HN 0.591 nan 8.280 nan 0.000 0.450 137 F N 3.983 123.101 119.950 -1.388 0.000 2.532 137 F HA 0.516 5.043 4.527 -0.000 0.000 0.321 137 F C -0.400 174.578 175.800 -1.369 0.000 1.089 137 F CA -0.648 56.586 58.000 -1.276 0.000 0.926 137 F CB 2.124 39.914 39.000 -2.018 0.000 1.168 137 F HN 0.496 nan 8.300 nan 0.000 0.459 138 E N 1.050 121.011 120.200 -0.398 0.000 2.314 138 E HA 0.547 4.897 4.350 -0.000 0.000 0.272 138 E C -1.544 174.962 176.600 -0.158 0.000 0.884 138 E CA -0.714 55.479 56.400 -0.345 0.000 0.753 138 E CB 2.075 31.562 29.700 -0.354 0.000 1.213 138 E HN 0.644 nan 8.360 nan 0.000 0.432 139 T N 0.026 114.425 114.554 -0.259 0.000 2.908 139 T HA 0.564 4.914 4.350 -0.000 0.000 0.290 139 T C -0.754 173.773 174.700 -0.289 0.000 1.034 139 T CA -0.882 61.221 62.100 0.006 0.000 1.010 139 T CB 1.087 70.081 68.868 0.211 0.000 1.068 139 T HN 0.315 nan 8.240 nan 0.000 0.481 140 W N 1.147 122.568 121.300 0.201 0.000 2.844 140 W HA 0.371 5.031 4.660 -0.000 0.000 0.340 140 W C -0.267 176.331 176.519 0.130 0.000 1.093 140 W CA -0.839 56.594 57.345 0.147 0.000 1.212 140 W CB 1.749 31.283 29.460 0.122 0.000 1.422 140 W HN 0.722 nan 8.180 nan 0.000 0.515 141 N N 1.159 120.040 118.700 0.301 0.000 2.453 141 N HA -0.082 4.658 4.740 -0.000 0.000 0.253 141 N C 1.242 176.875 175.510 0.206 0.000 1.252 141 N CA 0.007 53.180 53.050 0.206 0.000 0.917 141 N CB 0.892 39.468 38.487 0.148 0.000 1.117 141 N HN 0.431 nan 8.380 nan 0.000 0.442 142 Q N 1.044 120.937 119.800 0.154 0.000 2.173 142 Q HA -0.290 4.049 4.340 -0.000 0.000 0.208 142 Q C 0.456 176.523 176.000 0.111 0.000 0.989 142 Q CA 2.185 58.064 55.803 0.128 0.000 0.872 142 Q CB -0.126 28.671 28.738 0.098 0.000 0.909 142 Q HN 0.813 nan 8.270 nan 0.000 0.420 143 D N -2.247 118.217 120.400 0.107 0.000 2.363 143 D HA 0.046 4.686 4.640 -0.000 0.000 0.226 143 D C 1.038 177.397 176.300 0.098 0.000 1.020 143 D CA 0.929 54.982 54.000 0.088 0.000 0.892 143 D CB 0.004 40.850 40.800 0.077 0.000 0.900 143 D HN 0.434 nan 8.370 nan 0.000 0.531 144 G N -0.893 107.993 108.800 0.144 0.000 2.157 144 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.239 144 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.239 144 G C 0.342 175.400 174.900 0.263 0.000 0.982 144 G CA 0.180 45.371 45.100 0.152 0.000 0.650 144 G HN 0.443 nan 8.290 nan 0.000 0.527 145 T N 2.763 117.470 114.554 0.254 0.000 2.918 145 T HA 0.470 4.819 4.350 -0.000 0.000 0.302 145 T C -1.921 172.979 174.700 0.335 0.000 1.045 145 T CA -0.513 61.735 62.100 0.246 0.000 1.114 145 T CB 1.364 70.323 68.868 0.151 0.000 0.965 145 T HN 0.092 nan 8.240 nan 0.000 0.540 146 P HA 0.043 nan 4.420 nan 0.000 0.266 146 P C 0.230 177.516 177.300 -0.024 0.000 1.193 146 P CA 0.220 63.312 63.100 -0.014 0.000 0.770 146 P CB 0.675 32.406 31.700 0.051 0.000 0.836 147 Q N 1.140 120.869 119.800 -0.118 0.000 2.129 147 Q HA 0.142 4.482 4.340 -0.000 0.000 0.164 147 Q C -0.401 175.570 176.000 -0.047 0.000 0.573 147 Q CA 0.400 56.178 55.803 -0.040 0.000 0.812 147 Q CB 0.749 29.488 28.738 0.000 0.000 1.106 147 Q HN 0.536 nan 8.270 nan 0.000 0.405 148 T N -0.952 113.570 114.554 -0.055 0.000 2.812 148 T HA 0.613 4.963 4.350 -0.000 0.000 0.294 148 T C -1.258 173.459 174.700 0.029 0.000 1.159 148 T CA -0.865 61.204 62.100 -0.050 0.000 1.008 148 T CB 1.387 70.255 68.868 -0.000 0.000 1.289 148 T HN 0.555 nan 8.240 nan 0.000 0.514 149 W N -0.493 120.818 121.300 0.018 0.000 3.062 149 W HA 0.743 5.403 4.660 -0.000 0.000 0.336 149 W C -2.419 174.184 176.519 0.139 0.000 1.224 149 W CA -1.686 55.573 57.345 -0.145 0.000 1.159 149 W CB 0.753 30.123 29.460 -0.150 0.000 1.454 149 W HN 1.063 nan 8.180 nan 0.000 0.569 150 W N 0.449 121.764 121.300 0.025 0.000 3.005 150 W HA 0.757 5.417 4.660 -0.000 0.000 0.343 150 W C -2.503 174.127 176.519 0.185 0.000 1.243 150 W CA -1.527 55.893 57.345 0.125 0.000 1.186 150 W CB 0.609 30.052 29.460 -0.028 0.000 1.453 150 W HN 0.200 nan 8.180 nan 0.000 0.575 151 F N 1.376 121.700 119.950 0.624 0.000 2.483 151 F HA 0.884 5.411 4.527 -0.000 0.000 0.329 151 F C 0.869 176.979 175.800 0.518 0.000 1.064 151 F CA -0.249 58.075 58.000 0.541 0.000 0.986 151 F CB 2.344 41.748 39.000 0.674 0.000 1.218 151 F HN 0.700 nan 8.300 nan 0.000 0.484 152 G N -0.418 108.633 108.800 0.419 0.000 2.692 152 G HA2 0.658 4.618 3.960 -0.000 0.000 0.291 152 G HA3 0.658 4.618 3.960 -0.000 0.000 0.291 152 G C -1.039 173.434 174.900 -0.713 0.000 1.423 152 G CA -0.312 44.663 45.100 -0.209 0.000 0.843 152 G HN 1.070 nan 8.290 nan 0.000 0.486 153 G N -1.813 105.988 108.800 -1.666 0.000 2.345 153 G HA2 0.780 4.740 3.960 -0.000 0.000 0.285 153 G HA3 0.780 4.740 3.960 -0.000 0.000 0.285 153 G C -0.070 173.818 174.900 -1.687 0.000 1.297 153 G CA 0.933 45.087 45.100 -1.576 0.000 0.875 153 G HN 2.629 nan 8.290 nan 0.000 0.506 154 G N -1.883 106.094 108.800 -1.372 0.000 2.334 154 G HA2 0.661 4.621 3.960 -0.000 0.000 0.315 154 G HA3 0.661 4.621 3.960 -0.000 0.000 0.315 154 G C -0.542 174.030 174.900 -0.546 0.000 1.284 154 G CA 1.007 45.738 45.100 -0.615 0.000 0.985 154 G HN 2.648 nan 8.290 nan 0.000 0.504 155 A N -0.002 122.696 122.820 -0.203 0.000 2.594 155 A HA 0.892 5.212 4.320 -0.000 0.000 0.295 155 A C -1.111 176.486 177.584 0.021 0.000 1.071 155 A CA 0.382 52.347 52.037 -0.119 0.000 0.685 155 A CB 1.818 20.867 19.000 0.081 0.000 1.285 155 A HN 1.706 nan 8.150 nan 0.000 0.405 156 D N 0.217 120.634 120.400 0.027 0.000 2.583 156 D HA 0.601 5.241 4.640 -0.000 0.000 0.248 156 D C -1.659 174.383 176.300 -0.430 0.000 1.209 156 D CA -0.428 53.472 54.000 -0.166 0.000 0.848 156 D CB 1.790 42.375 40.800 -0.358 0.000 1.431 156 D HN 0.506 nan 8.370 nan 0.000 0.436 157 L N -0.410 120.450 121.223 -0.605 0.000 2.370 157 L HA 0.582 4.922 4.340 -0.000 0.000 0.266 157 L C -0.926 175.732 176.870 -0.354 0.000 1.002 157 L CA 0.070 54.514 54.840 -0.661 0.000 0.818 157 L CB 2.371 43.807 42.059 -1.040 0.000 1.325 157 L HN 0.594 nan 8.230 nan 0.000 0.418 158 T N 4.314 118.734 114.554 -0.224 0.000 3.209 158 T HA 0.394 4.744 4.350 -0.000 0.000 0.366 158 T C -2.771 171.885 174.700 -0.073 0.000 1.293 158 T CA -0.730 61.297 62.100 -0.122 0.000 1.417 158 T CB 0.778 69.612 68.868 -0.056 0.000 1.013 158 T HN 0.371 nan 8.240 nan 0.000 0.572 159 P HA 0.433 nan 4.420 nan 0.000 0.281 159 P C 0.397 177.683 177.300 -0.023 0.000 1.249 159 P CA -0.418 62.693 63.100 0.018 0.000 0.810 159 P CB 1.605 33.348 31.700 0.072 0.000 1.008 160 S N 0.278 115.961 115.700 -0.028 0.000 2.421 160 S HA 0.074 4.544 4.470 -0.000 0.000 0.224 160 S C 0.053 174.539 174.600 -0.190 0.000 1.035 160 S CA 0.862 58.970 58.200 -0.154 0.000 0.953 160 S CB -0.419 62.657 63.200 -0.206 0.000 0.810 160 S HN 0.480 nan 8.310 nan 0.000 0.497 161 Y N 1.110 121.520 120.300 0.182 0.000 2.326 161 Y HA 0.462 5.011 4.550 -0.000 0.000 0.331 161 Y C -0.495 175.381 175.900 -0.040 0.000 0.962 161 Y CA -1.145 57.006 58.100 0.086 0.000 1.167 161 Y CB 0.797 39.343 38.460 0.144 0.000 1.148 161 Y HN -0.013 nan 8.280 nan 0.000 0.463 162 L N 4.568 125.792 121.223 0.002 0.000 2.453 162 L HA 0.069 4.408 4.340 -0.000 0.000 0.272 162 L C -1.056 175.657 176.870 -0.262 0.000 1.182 162 L CA -0.065 54.782 54.840 0.012 0.000 0.858 162 L CB -0.492 41.624 42.059 0.095 0.000 1.120 162 L HN 0.448 nan 8.230 nan 0.000 0.474 163 Y N 2.764 123.191 120.300 0.212 0.000 2.361 163 Y HA 0.254 4.804 4.550 -0.000 0.000 0.337 163 Y C 1.074 177.116 175.900 0.237 0.000 0.965 163 Y CA -0.682 57.533 58.100 0.192 0.000 1.091 163 Y CB 1.508 40.054 38.460 0.144 0.000 1.182 163 Y HN 0.574 nan 8.280 nan 0.000 0.450 164 E N 2.219 122.641 120.200 0.370 0.000 2.049 164 E HA -0.249 4.101 4.350 -0.000 0.000 0.198 164 E C 1.625 178.460 176.600 0.393 0.000 1.007 164 E CA 2.179 58.830 56.400 0.417 0.000 0.809 164 E CB 0.194 30.051 29.700 0.262 0.000 0.749 164 E HN 0.983 nan 8.360 nan 0.000 0.450 165 E N 0.355 120.729 120.200 0.290 0.000 2.106 165 E HA -0.173 4.176 4.350 -0.000 0.000 0.192 165 E C 1.535 178.260 176.600 0.209 0.000 0.984 165 E CA 1.219 57.754 56.400 0.225 0.000 0.806 165 E CB -0.200 29.596 29.700 0.160 0.000 0.750 165 E HN 0.072 nan 8.360 nan 0.000 0.458 166 D N 1.501 122.023 120.400 0.204 0.000 2.106 166 D HA -0.146 4.493 4.640 -0.000 0.000 0.191 166 D C 2.119 178.500 176.300 0.135 0.000 0.997 166 D CA 1.819 55.914 54.000 0.157 0.000 0.834 166 D CB -0.859 40.034 40.800 0.154 0.000 0.956 166 D HN 0.391 nan 8.370 nan 0.000 0.448 167 G N 0.370 109.195 108.800 0.042 0.000 2.421 167 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.216 167 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.216 167 G C 1.540 176.535 174.900 0.159 0.000 1.171 167 G CA 0.776 45.708 45.100 -0.280 0.000 0.775 167 G HN 0.297 nan 8.290 nan 0.000 0.543 168 Q N -0.573 119.465 119.800 0.398 0.000 2.014 168 Q HA -0.146 4.193 4.340 -0.000 0.000 0.207 168 Q C 2.519 178.701 176.000 0.303 0.000 0.993 168 Q CA 1.550 57.588 55.803 0.391 0.000 0.850 168 Q CB -0.371 28.559 28.738 0.319 0.000 0.916 168 Q HN 0.422 nan 8.270 nan 0.000 0.417 169 L N -0.090 121.280 121.223 0.245 0.000 2.017 169 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 169 L C 2.091 179.093 176.870 0.220 0.000 1.073 169 L CA 1.566 56.521 54.840 0.191 0.000 0.745 169 L CB -0.596 41.553 42.059 0.149 0.000 0.894 169 L HN 0.158 nan 8.230 nan 0.000 0.432 170 F N -0.355 119.677 119.950 0.136 0.000 2.091 170 F HA -0.303 4.224 4.527 -0.000 0.000 0.299 170 F C 2.622 178.554 175.800 0.219 0.000 1.103 170 F CA 2.172 60.263 58.000 0.152 0.000 1.228 170 F CB -0.288 38.733 39.000 0.035 0.000 0.984 170 F HN 0.274 nan 8.300 nan 0.000 0.477 171 H N -1.263 118.012 119.070 0.343 0.000 2.363 171 H HA -0.131 4.425 4.556 -0.000 0.000 0.301 171 H C 2.167 177.580 175.328 0.142 0.000 1.074 171 H CA 1.514 57.757 56.048 0.325 0.000 1.354 171 H CB -0.382 29.620 29.762 0.402 0.000 1.397 171 H HN 0.262 nan 8.280 nan 0.000 0.516 172 Q N 1.348 121.281 119.800 0.221 0.000 2.045 172 Q HA -0.124 4.216 4.340 -0.000 0.000 0.206 172 Q C 2.474 178.467 176.000 -0.010 0.000 0.991 172 Q CA 1.345 57.179 55.803 0.053 0.000 0.851 172 Q CB -0.573 28.210 28.738 0.075 0.000 0.911 172 Q HN 0.419 nan 8.270 nan 0.000 0.418 173 L N -0.826 120.394 121.223 -0.005 0.000 2.191 173 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 173 L C 2.064 178.817 176.870 -0.196 0.000 1.103 173 L CA 1.329 56.103 54.840 -0.111 0.000 0.769 173 L CB -0.401 41.563 42.059 -0.159 0.000 0.908 173 L HN 0.389 nan 8.230 nan 0.000 0.438 174 H N -0.766 118.256 119.070 -0.081 0.000 2.415 174 H HA -0.089 4.467 4.556 -0.000 0.000 0.297 174 H C 2.253 177.627 175.328 0.076 0.000 1.048 174 H CA 1.039 57.091 56.048 0.006 0.000 1.365 174 H CB 0.171 29.945 29.762 0.020 0.000 1.421 174 H HN 0.124 nan 8.280 nan 0.000 0.533 175 K N 0.662 121.064 120.400 0.004 0.000 2.032 175 K HA -0.189 4.131 4.320 -0.000 0.000 0.209 175 K C 1.187 177.741 176.600 -0.076 0.000 1.048 175 K CA 1.940 58.070 56.287 -0.262 0.000 0.927 175 K CB 0.035 32.031 32.500 -0.841 0.000 0.712 175 K HN 0.199 nan 8.250 nan 0.000 0.441 176 D N 0.463 120.818 120.400 -0.075 0.000 2.116 176 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 176 D C 1.804 178.101 176.300 -0.005 0.000 0.998 176 D CA 1.579 55.553 54.000 -0.042 0.000 0.836 176 D CB -0.395 40.375 40.800 -0.049 0.000 0.951 176 D HN 0.388 nan 8.370 nan 0.000 0.449 177 A N 0.587 123.408 122.820 0.003 0.000 1.883 177 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 177 A C 2.431 180.105 177.584 0.149 0.000 1.186 177 A CA 1.211 53.276 52.037 0.047 0.000 0.624 177 A CB -0.877 18.125 19.000 0.004 0.000 0.822 177 A HN 0.238 nan 8.150 nan 0.000 0.444 178 L N -0.720 120.594 121.223 0.151 0.000 2.093 178 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 178 L C 1.963 178.916 176.870 0.138 0.000 1.085 178 L CA 1.238 56.179 54.840 0.169 0.000 0.755 178 L CB -0.658 41.509 42.059 0.180 0.000 0.904 178 L HN 0.271 nan 8.230 nan 0.000 0.435 179 D N 0.422 120.872 120.400 0.083 0.000 2.221 179 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 179 D C 2.033 178.327 176.300 -0.009 0.000 0.982 179 D CA 0.997 55.017 54.000 0.035 0.000 0.857 179 D CB -0.071 40.734 40.800 0.008 0.000 0.934 179 D HN 0.267 nan 8.370 nan 0.000 0.475 180 K N -0.315 120.060 120.400 -0.042 0.000 2.360 180 K HA -0.105 4.214 4.320 -0.000 0.000 0.201 180 K C 1.373 177.725 176.600 -0.413 0.000 1.046 180 K CA 0.817 56.977 56.287 -0.212 0.000 0.945 180 K CB 0.063 32.398 32.500 -0.276 0.000 0.750 180 K HN 0.466 nan 8.250 nan 0.000 0.464 181 H N -1.333 117.732 119.070 -0.010 0.000 2.594 181 H HA 0.118 4.674 4.556 -0.000 0.000 0.274 181 H C -0.178 175.148 175.328 -0.003 0.000 0.982 181 H CA 0.303 56.347 56.048 -0.005 0.000 1.228 181 H CB 1.105 30.863 29.762 -0.007 0.000 1.447 181 H HN 0.050 nan 8.280 nan 0.000 0.485 182 D N 0.209 120.665 120.400 0.094 0.000 2.205 182 D HA -0.033 4.607 4.640 -0.000 0.000 0.168 182 D C 0.671 176.984 176.300 0.021 0.000 1.167 182 D CA 0.126 54.153 54.000 0.045 0.000 0.834 182 D CB 0.705 41.532 40.800 0.044 0.000 2.599 182 D HN 0.143 nan 8.370 nan 0.000 0.497 183 T N 0.471 115.039 114.554 0.023 0.000 3.007 183 T HA 0.083 4.433 4.350 -0.000 0.000 0.270 183 T C 1.757 176.479 174.700 0.036 0.000 1.107 183 T CA 0.915 63.037 62.100 0.037 0.000 1.118 183 T CB 0.059 68.947 68.868 0.033 0.000 0.889 183 T HN 0.370 nan 8.240 nan 0.000 0.506 184 A N 0.913 123.733 122.820 -0.000 0.000 2.209 184 A HA 0.343 4.663 4.320 -0.000 0.000 0.212 184 A C 2.188 179.700 177.584 -0.120 0.000 1.158 184 A CA 0.397 52.418 52.037 -0.027 0.000 0.742 184 A CB -0.713 18.272 19.000 -0.025 0.000 0.790 184 A HN 0.553 nan 8.150 nan 0.000 0.472 185 L N -2.358 118.749 121.223 -0.193 0.000 2.127 185 L HA -0.087 4.253 4.340 -0.000 0.000 0.203 185 L C 2.463 179.081 176.870 -0.421 0.000 1.080 185 L CA 1.261 55.761 54.840 -0.568 0.000 0.768 185 L CB -0.670 41.035 42.059 -0.590 0.000 0.924 185 L HN 0.555 nan 8.230 nan 0.000 0.444 186 Y N 2.142 122.363 120.300 -0.133 0.000 2.070 186 Y HA -0.190 4.360 4.550 -0.000 0.000 0.280 186 Y C -0.514 175.461 175.900 0.125 0.000 1.148 186 Y CA 1.847 59.985 58.100 0.064 0.000 1.125 186 Y CB -1.596 36.935 38.460 0.118 0.000 0.975 186 Y HN 0.087 nan 8.280 nan 0.000 0.492 187 P HA -0.157 nan 4.420 nan 0.000 0.218 187 P C 1.270 178.551 177.300 -0.032 0.000 1.149 187 P CA 2.110 65.162 63.100 -0.081 0.000 0.817 187 P CB -0.220 31.520 31.700 0.066 0.000 0.785 188 R N -0.609 119.878 120.500 -0.021 0.000 2.075 188 R HA -0.005 4.335 4.340 -0.000 0.000 0.226 188 R C 2.018 178.567 176.300 0.414 0.000 1.114 188 R CA 1.170 57.330 56.100 0.100 0.000 0.972 188 R CB -0.669 29.630 30.300 -0.002 0.000 0.869 188 R HN 0.178 nan 8.270 nan 0.000 0.437 189 F N 0.773 120.832 119.950 0.181 0.000 2.456 189 F HA -0.032 4.494 4.527 -0.000 0.000 0.298 189 F C 2.578 178.501 175.800 0.206 0.000 1.104 189 F CA 0.013 58.174 58.000 0.269 0.000 1.435 189 F CB 0.034 39.154 39.000 0.199 0.000 1.078 189 F HN 0.035 nan 8.300 nan 0.000 0.546 190 K N 1.802 122.298 120.400 0.161 0.000 2.031 190 K HA -0.180 4.140 4.320 -0.000 0.000 0.205 190 K C 2.010 178.736 176.600 0.211 0.000 1.049 190 K CA 1.245 57.575 56.287 0.073 0.000 0.939 190 K CB -0.255 32.044 32.500 -0.335 0.000 0.717 190 K HN 0.145 nan 8.250 nan 0.000 0.438 191 K N -0.160 120.350 120.400 0.182 0.000 2.020 191 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 191 K C 2.063 178.839 176.600 0.293 0.000 1.050 191 K CA 1.771 58.173 56.287 0.191 0.000 0.929 191 K CB -0.406 32.170 32.500 0.127 0.000 0.714 191 K HN 0.202 nan 8.250 nan 0.000 0.443 192 W N 1.382 122.787 121.300 0.176 0.000 2.304 192 W HA -0.303 4.357 4.660 -0.000 0.000 0.315 192 W C 2.330 178.948 176.519 0.165 0.000 1.233 192 W CA 1.315 58.785 57.345 0.207 0.000 1.261 192 W CB -1.214 28.448 29.460 0.336 0.000 1.150 192 W HN 0.319 nan 8.180 nan 0.000 0.494 193 C N 0.771 120.353 119.300 0.470 0.000 2.422 193 C HA -0.184 4.276 4.460 -0.000 0.000 0.279 193 C C 2.361 177.551 174.990 0.334 0.000 1.305 193 C CA 1.730 60.971 59.018 0.372 0.000 1.757 193 C CB -1.421 26.557 27.740 0.397 0.000 1.962 193 C HN 0.183 nan 8.230 nan 0.000 0.499 194 D N 0.219 120.788 120.400 0.282 0.000 2.219 194 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 194 D C 2.172 178.560 176.300 0.145 0.000 0.970 194 D CA 1.222 55.351 54.000 0.215 0.000 0.851 194 D CB -0.258 40.649 40.800 0.178 0.000 0.943 194 D HN 0.687 nan 8.370 nan 0.000 0.488 195 E N -1.347 118.936 120.200 0.138 0.000 2.276 195 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 195 E C 1.485 178.118 176.600 0.056 0.000 0.983 195 E CA -0.025 56.408 56.400 0.055 0.000 0.861 195 E CB 0.103 29.836 29.700 0.054 0.000 0.817 195 E HN 0.265 nan 8.360 nan 0.000 0.485 196 Y N 0.186 120.385 120.300 -0.169 0.000 2.220 196 Y HA -0.088 4.461 4.550 -0.000 0.000 0.291 196 Y C 1.055 176.639 175.900 -0.528 0.000 1.129 196 Y CA 1.207 59.008 58.100 -0.498 0.000 1.161 196 Y CB 0.053 37.723 38.460 -1.316 0.000 0.997 196 Y HN -0.090 nan 8.280 nan 0.000 0.522 197 F N -0.395 119.398 119.950 -0.262 0.000 2.695 197 F HA 0.055 4.582 4.527 -0.000 0.000 0.301 197 F C -0.155 175.422 175.800 -0.372 0.000 1.182 197 F CA -0.318 57.239 58.000 -0.738 0.000 1.412 197 F CB -1.043 37.528 39.000 -0.716 0.000 1.056 197 F HN -0.030 nan 8.300 nan 0.000 0.522 198 Y N 2.090 122.297 120.300 -0.155 0.000 2.480 198 Y HA 0.295 4.845 4.550 -0.000 0.000 0.341 198 Y C 0.401 176.173 175.900 -0.214 0.000 1.031 198 Y CA -1.337 56.681 58.100 -0.137 0.000 1.295 198 Y CB 0.047 38.427 38.460 -0.133 0.000 1.162 198 Y HN 0.047 nan 8.280 nan 0.000 0.523 199 I N 7.741 128.001 120.570 -0.515 0.000 2.278 199 I HA -0.028 4.142 4.170 -0.000 0.000 0.300 199 I C 1.301 176.810 176.117 -1.014 0.000 1.174 199 I CA 0.074 60.973 61.300 -0.669 0.000 1.347 199 I CB -0.021 37.769 38.000 -0.350 0.000 1.473 199 I HN 0.732 nan 8.210 nan 0.000 0.595 200 T N 3.146 117.062 114.554 -1.064 0.000 2.624 200 T HA -0.271 4.078 4.350 -0.000 0.000 0.268 200 T C 1.765 176.272 174.700 -0.322 0.000 1.041 200 T CA 2.580 64.310 62.100 -0.616 0.000 1.159 200 T CB -0.448 68.303 68.868 -0.196 0.000 0.863 200 T HN 0.815 nan 8.240 nan 0.000 0.434 201 H N 0.446 119.478 119.070 -0.064 0.000 2.545 201 H HA 0.165 4.721 4.556 -0.000 0.000 0.282 201 H C 1.905 177.216 175.328 -0.028 0.000 1.020 201 H CA 0.732 56.786 56.048 0.010 0.000 1.243 201 H CB -0.019 29.794 29.762 0.085 0.000 1.377 201 H HN 0.082 nan 8.280 nan 0.000 0.581 202 R N 0.775 120.995 120.500 -0.467 0.000 2.362 202 R HA 0.134 4.474 4.340 -0.000 0.000 0.227 202 R C 0.115 176.278 176.300 -0.227 0.000 0.905 202 R CA 0.079 56.017 56.100 -0.270 0.000 1.067 202 R CB 0.147 30.278 30.300 -0.282 0.000 1.078 202 R HN 0.375 nan 8.270 nan 0.000 0.516 203 K N 1.851 122.049 120.400 -0.338 0.000 3.071 203 K HA -0.244 4.076 4.320 -0.000 0.000 0.262 203 K C -0.453 176.101 176.600 -0.075 0.000 0.977 203 K CA 1.374 57.546 56.287 -0.192 0.000 0.721 203 K CB -1.323 31.197 32.500 0.033 0.000 1.293 203 K HN 0.597 nan 8.250 nan 0.000 0.475 204 E N -1.873 118.151 120.200 -0.294 0.000 2.423 204 E HA 0.352 4.701 4.350 -0.000 0.000 0.280 204 E C -0.467 176.082 176.600 -0.086 0.000 1.030 204 E CA -1.054 55.324 56.400 -0.037 0.000 0.812 204 E CB 1.101 30.787 29.700 -0.023 0.000 1.313 204 E HN 0.094 nan 8.360 nan 0.000 0.456 205 T N -1.329 113.280 114.554 0.091 0.000 2.828 205 T HA 0.216 4.566 4.350 -0.000 0.000 0.290 205 T C 1.209 175.885 174.700 -0.040 0.000 1.019 205 T CA -0.194 61.933 62.100 0.044 0.000 1.031 205 T CB 1.338 70.276 68.868 0.116 0.000 1.001 205 T HN 0.757 nan 8.240 nan 0.000 0.531 206 R N 1.009 121.442 120.500 -0.110 0.000 2.075 206 R HA 0.189 4.528 4.340 -0.000 0.000 0.232 206 R C 1.250 177.512 176.300 -0.063 0.000 1.126 206 R CA 0.967 57.005 56.100 -0.103 0.000 0.963 206 R CB -0.775 29.417 30.300 -0.181 0.000 0.858 206 R HN 0.699 nan 8.270 nan 0.000 0.435 207 G N 1.047 109.798 108.800 -0.081 0.000 3.291 207 G HA2 0.390 4.350 3.960 -0.000 0.000 0.173 207 G HA3 0.390 4.350 3.960 -0.000 0.000 0.173 207 G C 0.335 175.235 174.900 -0.001 0.000 1.099 207 G CA -0.232 44.831 45.100 -0.062 0.000 0.794 207 G HN 0.278 nan 8.290 nan 0.000 0.651 208 I N -1.837 118.713 120.570 -0.033 0.000 3.936 208 I HA 0.590 4.759 4.170 -0.000 0.000 0.330 208 I C 0.890 177.075 176.117 0.115 0.000 1.509 208 I CA 0.182 61.523 61.300 0.069 0.000 1.126 208 I CB 0.241 38.200 38.000 -0.068 0.000 1.115 208 I HN 1.069 nan 8.210 nan 0.000 0.424 209 G N 1.295 110.120 108.800 0.041 0.000 2.553 209 G HA2 0.161 4.120 3.960 -0.000 0.000 0.242 209 G HA3 0.161 4.120 3.960 -0.000 0.000 0.242 209 G C 0.124 175.015 174.900 -0.015 0.000 1.277 209 G CA 0.004 45.168 45.100 0.107 0.000 0.910 209 G HN 1.330 nan 8.290 nan 0.000 0.576 210 G N -1.413 107.416 108.800 0.049 0.000 2.458 210 G HA2 0.562 4.522 3.960 -0.000 0.000 0.066 210 G HA3 0.562 4.522 3.960 -0.000 0.000 0.066 210 G C -0.371 174.582 174.900 0.089 0.000 0.986 210 G CA 0.416 45.408 45.100 -0.181 0.000 1.131 210 G HN 2.340 nan 8.290 nan 0.000 0.453 211 I N -2.418 118.216 120.570 0.108 0.000 2.785 211 I HA 0.939 5.109 4.170 -0.000 0.000 0.302 211 I C -1.354 174.891 176.117 0.214 0.000 1.069 211 I CA -1.290 60.159 61.300 0.248 0.000 1.045 211 I CB 2.465 40.686 38.000 0.368 0.000 1.236 211 I HN 0.605 nan 8.210 nan 0.000 0.429 212 F N 5.795 125.720 119.950 -0.041 0.000 2.615 212 F HA 0.758 5.285 4.527 -0.000 0.000 0.312 212 F C -1.864 173.461 175.800 -0.792 0.000 1.119 212 F CA -0.768 56.971 58.000 -0.434 0.000 0.979 212 F CB 2.010 40.789 39.000 -0.368 0.000 1.266 212 F HN 0.608 nan 8.300 nan 0.000 0.444 213 F N 2.529 121.409 119.950 -1.782 0.000 2.645 213 F HA 0.811 5.338 4.527 -0.000 0.000 0.310 213 F C -1.736 173.011 175.800 -1.755 0.000 1.102 213 F CA -0.718 56.029 58.000 -2.088 0.000 0.952 213 F CB 1.749 39.495 39.000 -2.091 0.000 1.326 213 F HN 0.425 nan 8.300 nan 0.000 0.456 214 D N -0.358 119.367 120.400 -1.124 0.000 2.643 214 D HA 0.268 4.908 4.640 -0.000 0.000 0.283 214 D C -1.083 175.276 176.300 0.099 0.000 1.242 214 D CA -0.125 53.634 54.000 -0.402 0.000 0.863 214 D CB 2.061 42.633 40.800 -0.381 0.000 1.382 214 D HN 0.707 nan 8.370 nan 0.000 0.444 215 D N -0.301 120.145 120.400 0.077 0.000 2.911 215 D HA -0.281 4.359 4.640 -0.000 0.000 0.227 215 D C -0.624 175.834 176.300 0.263 0.000 1.164 215 D CA 0.728 54.662 54.000 -0.110 0.000 0.782 215 D CB -1.945 38.776 40.800 -0.131 0.000 1.094 215 D HN 0.221 nan 8.370 nan 0.000 0.425 216 Y N 1.642 122.164 120.300 0.370 0.000 2.452 216 Y HA 0.377 4.927 4.550 -0.000 0.000 0.348 216 Y C 0.465 176.615 175.900 0.416 0.000 0.985 216 Y CA -0.734 57.593 58.100 0.378 0.000 1.214 216 Y CB 0.592 39.304 38.460 0.420 0.000 1.136 216 Y HN 0.023 nan 8.280 nan 0.000 0.523 217 D N 1.412 121.680 120.400 -0.220 0.000 2.712 217 D HA 0.039 4.679 4.640 -0.000 0.000 0.300 217 D C 0.312 176.399 176.300 -0.355 0.000 1.521 217 D CA -0.065 53.710 54.000 -0.375 0.000 0.790 217 D CB -0.515 39.819 40.800 -0.777 0.000 1.155 217 D HN 0.613 nan 8.370 nan 0.000 0.456 218 E N -0.062 119.842 120.200 -0.495 0.000 2.502 218 E HA 0.093 4.443 4.350 -0.000 0.000 0.194 218 E C 0.433 176.965 176.600 -0.114 0.000 1.062 218 E CA 0.342 56.580 56.400 -0.270 0.000 0.867 218 E CB 0.489 30.043 29.700 -0.242 0.000 0.888 218 E HN 0.127 nan 8.360 nan 0.000 0.510 219 R N 0.084 120.549 120.500 -0.058 0.000 2.947 219 R HA 0.182 4.521 4.340 -0.000 0.000 0.253 219 R C -0.815 175.605 176.300 0.199 0.000 1.208 219 R CA -0.853 55.289 56.100 0.070 0.000 1.012 219 R CB 0.059 30.403 30.300 0.073 0.000 1.267 219 R HN -0.061 nan 8.270 nan 0.000 0.473 220 D N 2.003 122.497 120.400 0.157 0.000 2.425 220 D HA 0.080 4.719 4.640 -0.000 0.000 0.247 220 D C -1.449 174.931 176.300 0.133 0.000 1.147 220 D CA -1.676 52.418 54.000 0.156 0.000 0.879 220 D CB 0.963 41.815 40.800 0.087 0.000 1.179 220 D HN 0.024 nan 8.370 nan 0.000 0.456 221 P HA -0.165 nan 4.420 nan 0.000 0.220 221 P C 0.998 178.267 177.300 -0.051 0.000 1.144 221 P CA 0.987 64.050 63.100 -0.062 0.000 0.800 221 P CB 0.299 31.713 31.700 -0.477 0.000 0.772 222 Q N -0.138 119.637 119.800 -0.042 0.000 2.187 222 Q HA -0.083 4.257 4.340 -0.000 0.000 0.199 222 Q C 1.988 177.967 176.000 -0.035 0.000 0.957 222 Q CA 1.193 56.970 55.803 -0.042 0.000 0.857 222 Q CB -0.214 28.508 28.738 -0.026 0.000 0.929 222 Q HN 0.502 nan 8.270 nan 0.000 0.453 223 E N 0.217 120.411 120.200 -0.010 0.000 2.112 223 E HA -0.028 4.322 4.350 -0.000 0.000 0.190 223 E C 2.064 178.614 176.600 -0.085 0.000 0.979 223 E CA 0.364 56.772 56.400 0.012 0.000 0.814 223 E CB 0.032 29.774 29.700 0.070 0.000 0.762 223 E HN 0.273 nan 8.360 nan 0.000 0.460 224 I N 1.306 121.803 120.570 -0.122 0.000 2.286 224 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 224 I C 2.313 178.134 176.117 -0.494 0.000 1.115 224 I CA 0.965 62.090 61.300 -0.291 0.000 1.392 224 I CB -0.220 37.611 38.000 -0.283 0.000 1.065 224 I HN 0.115 nan 8.210 nan 0.000 0.418 225 L N 0.424 121.426 121.223 -0.369 0.000 2.079 225 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 225 L C 2.601 179.391 176.870 -0.133 0.000 1.081 225 L CA 1.218 55.928 54.840 -0.217 0.000 0.752 225 L CB -0.470 41.542 42.059 -0.078 0.000 0.896 225 L HN 0.159 nan 8.230 nan 0.000 0.433 226 K N 0.108 120.447 120.400 -0.100 0.000 2.097 226 K HA -0.153 4.167 4.320 -0.000 0.000 0.205 226 K C 2.052 178.571 176.600 -0.135 0.000 1.050 226 K CA 1.430 57.707 56.287 -0.017 0.000 0.938 226 K CB -0.242 32.331 32.500 0.122 0.000 0.718 226 K HN 0.109 nan 8.250 nan 0.000 0.442 227 M N -0.277 119.036 119.600 -0.477 0.000 2.065 227 M HA -0.192 4.288 4.480 -0.000 0.000 0.259 227 M C 1.757 177.825 176.300 -0.387 0.000 1.069 227 M CA 1.710 56.550 55.300 -0.767 0.000 1.110 227 M CB -0.105 32.040 32.600 -0.758 0.000 1.328 227 M HN -0.004 nan 8.290 nan 0.000 0.405 228 V N 0.561 120.273 119.914 -0.337 0.000 2.287 228 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 228 V C 2.244 178.190 176.094 -0.247 0.000 1.053 228 V CA 2.412 64.493 62.300 -0.365 0.000 1.027 228 V CB -0.969 30.748 31.823 -0.177 0.000 0.646 228 V HN 0.595 nan 8.190 nan 0.000 0.447 229 E N -0.162 120.019 120.200 -0.032 0.000 2.077 229 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 229 E C 1.860 178.492 176.600 0.053 0.000 0.989 229 E CA 1.530 57.987 56.400 0.096 0.000 0.800 229 E CB -0.083 29.639 29.700 0.037 0.000 0.746 229 E HN 0.606 nan 8.360 nan 0.000 0.452 230 D N -0.027 120.375 120.400 0.004 0.000 2.144 230 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 230 D C 2.005 178.283 176.300 -0.038 0.000 0.984 230 D CA 0.902 54.918 54.000 0.027 0.000 0.834 230 D CB -0.388 40.499 40.800 0.145 0.000 0.955 230 D HN 0.298 nan 8.370 nan 0.000 0.465 231 C N 0.023 119.237 119.300 -0.144 0.000 2.476 231 C HA -0.045 4.415 4.460 -0.000 0.000 0.278 231 C C 2.529 177.428 174.990 -0.152 0.000 1.274 231 C CA -0.233 58.684 59.018 -0.168 0.000 1.713 231 C CB -1.326 26.285 27.740 -0.216 0.000 2.039 231 C HN 0.260 nan 8.230 nan 0.000 0.484 232 F N 1.655 121.420 119.950 -0.308 0.000 2.082 232 F HA -0.291 4.236 4.527 -0.000 0.000 0.298 232 F C 2.133 177.941 175.800 0.014 0.000 1.091 232 F CA 2.044 59.991 58.000 -0.087 0.000 1.230 232 F CB -0.318 38.606 39.000 -0.126 0.000 0.983 232 F HN 0.286 nan 8.300 nan 0.000 0.485 233 D N -0.328 120.168 120.400 0.160 0.000 2.348 233 D HA -0.024 4.616 4.640 -0.000 0.000 0.216 233 D C 2.016 178.316 176.300 0.000 0.000 0.970 233 D CA 0.909 54.958 54.000 0.083 0.000 0.889 233 D CB -0.347 40.477 40.800 0.039 0.000 0.912 233 D HN 0.276 nan 8.370 nan 0.000 0.524 234 A N -0.158 122.594 122.820 -0.113 0.000 2.172 234 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 234 A C 1.782 179.231 177.584 -0.226 0.000 1.154 234 A CA 0.377 52.211 52.037 -0.339 0.000 0.701 234 A CB -0.568 17.936 19.000 -0.826 0.000 0.789 234 A HN 0.214 nan 8.150 nan 0.000 0.465 235 F N -0.081 119.817 119.950 -0.087 0.000 2.074 235 F HA -0.008 4.518 4.527 -0.000 0.000 0.290 235 F C 1.780 177.662 175.800 0.137 0.000 1.118 235 F CA 1.286 59.325 58.000 0.064 0.000 1.199 235 F CB -0.378 38.714 39.000 0.154 0.000 1.012 235 F HN 0.138 nan 8.300 nan 0.000 0.472 236 L N 1.083 122.358 121.223 0.086 0.000 2.017 236 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 236 L C -0.611 176.240 176.870 -0.032 0.000 1.073 236 L CA 2.042 56.890 54.840 0.014 0.000 0.745 236 L CB -2.441 39.721 42.059 0.172 0.000 0.894 236 L HN 0.091 nan 8.230 nan 0.000 0.432 237 P HA -0.061 nan 4.420 nan 0.000 0.220 237 P C 1.718 179.003 177.300 -0.026 0.000 1.148 237 P CA 1.130 64.219 63.100 -0.018 0.000 0.803 237 P CB 0.073 31.760 31.700 -0.021 0.000 0.782 238 S N -1.332 114.336 115.700 -0.053 0.000 2.335 238 S HA -0.160 4.310 4.470 -0.000 0.000 0.217 238 S C 1.888 176.536 174.600 0.079 0.000 1.032 238 S CA 0.996 59.215 58.200 0.031 0.000 0.985 238 S CB -1.270 61.942 63.200 0.021 0.000 0.896 238 S HN 0.136 nan 8.310 nan 0.000 0.445 239 Y N 2.050 122.238 120.300 -0.186 0.000 2.314 239 Y HA 0.209 4.759 4.550 -0.000 0.000 0.294 239 Y C 1.908 177.761 175.900 -0.079 0.000 1.119 239 Y CA 0.594 58.582 58.100 -0.187 0.000 1.179 239 Y CB -0.427 37.634 38.460 -0.665 0.000 1.025 239 Y HN 0.099 nan 8.280 nan 0.000 0.541 240 L N -0.941 120.237 121.223 -0.074 0.000 2.012 240 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 240 L C 2.251 179.070 176.870 -0.085 0.000 1.073 240 L CA 1.968 56.778 54.840 -0.050 0.000 0.748 240 L CB -1.096 40.983 42.059 0.034 0.000 0.891 240 L HN 0.174 nan 8.230 nan 0.000 0.431 241 T N 0.271 114.792 114.554 -0.055 0.000 2.708 241 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 241 T C 1.927 176.586 174.700 -0.069 0.000 1.037 241 T CA 1.449 63.525 62.100 -0.040 0.000 1.146 241 T CB -0.251 68.612 68.868 -0.009 0.000 0.865 241 T HN 0.165 nan 8.240 nan 0.000 0.435 242 I N 0.825 121.346 120.570 -0.082 0.000 2.127 242 I HA -0.183 3.987 4.170 -0.000 0.000 0.241 242 I C 2.484 178.496 176.117 -0.176 0.000 1.075 242 I CA 1.115 62.354 61.300 -0.102 0.000 1.334 242 I CB -0.457 37.509 38.000 -0.058 0.000 1.040 242 I HN 0.081 nan 8.210 nan 0.000 0.405 243 V N 0.572 120.309 119.914 -0.295 0.000 2.490 243 V HA -0.289 3.831 4.120 -0.000 0.000 0.250 243 V C 2.388 178.384 176.094 -0.164 0.000 1.061 243 V CA 1.732 63.875 62.300 -0.261 0.000 1.064 243 V CB -0.733 30.887 31.823 -0.339 0.000 0.670 243 V HN 0.377 nan 8.190 nan 0.000 0.461 244 K N 0.444 120.768 120.400 -0.127 0.000 2.063 244 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 244 K C 2.241 178.784 176.600 -0.094 0.000 1.048 244 K CA 1.785 58.018 56.287 -0.090 0.000 0.928 244 K CB -0.195 32.270 32.500 -0.059 0.000 0.713 244 K HN 0.586 nan 8.250 nan 0.000 0.442 245 R N -0.329 120.107 120.500 -0.107 0.000 2.276 245 R HA 0.112 4.452 4.340 -0.000 0.000 0.196 245 R C 1.464 177.666 176.300 -0.164 0.000 0.961 245 R CA 0.362 56.390 56.100 -0.120 0.000 1.024 245 R CB 0.174 30.405 30.300 -0.114 0.000 0.940 245 R HN -0.031 nan 8.270 nan 0.000 0.480 246 R N 1.791 122.197 120.500 -0.156 0.000 2.195 246 R HA 0.055 4.395 4.340 -0.000 0.000 0.197 246 R C 1.913 178.177 176.300 -0.060 0.000 0.990 246 R CA 1.068 57.084 56.100 -0.140 0.000 1.048 246 R CB -0.145 30.094 30.300 -0.100 0.000 0.997 246 R HN 0.399 nan 8.270 nan 0.000 0.502 247 K N 0.676 121.032 120.400 -0.073 0.000 2.211 247 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 247 K C 0.400 176.997 176.600 -0.006 0.000 1.050 247 K CA 1.510 57.766 56.287 -0.053 0.000 0.945 247 K CB 0.077 32.498 32.500 -0.131 0.000 0.732 247 K HN -0.046 nan 8.250 nan 0.000 0.451 248 D N 0.780 121.165 120.400 -0.025 0.000 2.339 248 D HA 0.087 4.727 4.640 -0.000 0.000 0.217 248 D C 0.280 176.576 176.300 -0.006 0.000 1.050 248 D CA 0.180 54.173 54.000 -0.011 0.000 0.856 248 D CB 0.108 40.886 40.800 -0.036 0.000 0.922 248 D HN 0.275 nan 8.370 nan 0.000 0.518 249 M N 2.496 122.088 119.600 -0.013 0.000 2.248 249 M HA 0.088 4.568 4.480 -0.000 0.000 0.345 249 M C -2.061 174.276 176.300 0.062 0.000 1.243 249 M CA -0.900 54.367 55.300 -0.055 0.000 1.090 249 M CB 0.299 32.758 32.600 -0.235 0.000 1.683 249 M HN -0.230 nan 8.290 nan 0.000 0.450 250 P HA 0.161 nan 4.420 nan 0.000 0.272 250 P C -1.731 175.666 177.300 0.161 0.000 1.240 250 P CA 0.035 63.126 63.100 -0.014 0.000 0.791 250 P CB 0.336 31.996 31.700 -0.066 0.000 0.978 251 Y N -3.486 116.870 120.300 0.093 0.000 2.638 251 Y HA 0.674 5.223 4.550 -0.000 0.000 0.335 251 Y C -0.357 175.577 175.900 0.057 0.000 1.155 251 Y CA -1.250 56.925 58.100 0.126 0.000 1.046 251 Y CB 0.536 39.074 38.460 0.129 0.000 1.303 251 Y HN 0.401 nan 8.280 nan 0.000 0.460 252 T N 0.237 114.949 114.554 0.264 0.000 2.912 252 T HA 0.270 4.620 4.350 -0.000 0.000 0.280 252 T C 0.828 175.658 174.700 0.217 0.000 0.989 252 T CA -0.252 61.940 62.100 0.153 0.000 0.995 252 T CB 0.956 69.884 68.868 0.099 0.000 1.077 252 T HN 0.932 nan 8.240 nan 0.000 0.531 253 K N 1.050 121.530 120.400 0.133 0.000 2.217 253 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 253 K C 1.436 178.107 176.600 0.117 0.000 1.051 253 K CA 1.291 57.652 56.287 0.124 0.000 0.952 253 K CB -0.017 32.528 32.500 0.074 0.000 0.736 253 K HN 0.481 nan 8.250 nan 0.000 0.453 254 E N 1.713 121.984 120.200 0.119 0.000 2.072 254 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 254 E C 1.785 178.503 176.600 0.197 0.000 0.985 254 E CA 1.502 57.983 56.400 0.135 0.000 0.801 254 E CB -0.016 29.753 29.700 0.116 0.000 0.750 254 E HN 0.461 nan 8.360 nan 0.000 0.452 255 E N 0.199 120.522 120.200 0.205 0.000 2.106 255 E HA -0.209 4.140 4.350 -0.000 0.000 0.192 255 E C 2.068 178.811 176.600 0.239 0.000 0.984 255 E CA 0.916 57.483 56.400 0.277 0.000 0.806 255 E CB 0.001 29.745 29.700 0.073 0.000 0.750 255 E HN 0.228 nan 8.360 nan 0.000 0.458 256 Q N 0.870 120.750 119.800 0.132 0.000 2.167 256 Q HA -0.244 4.096 4.340 -0.000 0.000 0.202 256 Q C 2.169 178.179 176.000 0.017 0.000 0.970 256 Q CA 1.484 57.301 55.803 0.022 0.000 0.855 256 Q CB 0.052 28.826 28.738 0.061 0.000 0.911 256 Q HN 0.241 nan 8.270 nan 0.000 0.438 257 Q N -0.589 119.250 119.800 0.066 0.000 2.119 257 Q HA -0.187 4.153 4.340 -0.000 0.000 0.201 257 Q C 1.763 177.776 176.000 0.021 0.000 0.972 257 Q CA 1.214 57.029 55.803 0.020 0.000 0.847 257 Q CB -0.394 28.365 28.738 0.036 0.000 0.903 257 Q HN 0.685 nan 8.270 nan 0.000 0.433 258 W N 1.280 122.534 121.300 -0.077 0.000 2.381 258 W HA -0.192 4.468 4.660 -0.000 0.000 0.301 258 W C 1.913 178.322 176.519 -0.183 0.000 1.205 258 W CA 1.484 58.749 57.345 -0.134 0.000 1.285 258 W CB -0.073 29.326 29.460 -0.102 0.000 1.133 258 W HN 0.343 nan 8.180 nan 0.000 0.521 259 Q N 0.673 120.373 119.800 -0.168 0.000 2.077 259 Q HA -0.231 4.109 4.340 -0.000 0.000 0.206 259 Q C 2.377 178.179 176.000 -0.330 0.000 0.989 259 Q CA 2.412 58.050 55.803 -0.276 0.000 0.853 259 Q CB -0.485 28.165 28.738 -0.146 0.000 0.907 259 Q HN 0.252 nan 8.270 nan 0.000 0.418 260 A N 0.673 123.336 122.820 -0.262 0.000 1.902 260 A HA -0.186 4.133 4.320 -0.000 0.000 0.217 260 A C 1.995 179.313 177.584 -0.443 0.000 1.181 260 A CA 1.432 53.296 52.037 -0.289 0.000 0.623 260 A CB -0.692 18.189 19.000 -0.199 0.000 0.818 260 A HN 0.464 nan 8.150 nan 0.000 0.443 261 I N -0.835 119.446 120.570 -0.482 0.000 2.163 261 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 261 I C 2.622 178.342 176.117 -0.662 0.000 1.085 261 I CA 1.192 62.132 61.300 -0.601 0.000 1.347 261 I CB -0.304 37.342 38.000 -0.590 0.000 1.044 261 I HN 0.182 nan 8.210 nan 0.000 0.408 262 R N 0.527 120.569 120.500 -0.763 0.000 2.120 262 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 262 R C 2.291 178.364 176.300 -0.379 0.000 1.123 262 R CA 1.122 56.852 56.100 -0.617 0.000 0.975 262 R CB -0.782 29.098 30.300 -0.701 0.000 0.866 262 R HN 0.282 nan 8.270 nan 0.000 0.446 263 R N -0.178 120.084 120.500 -0.397 0.000 2.115 263 R HA 0.006 4.346 4.340 -0.000 0.000 0.226 263 R C 2.231 178.338 176.300 -0.321 0.000 1.100 263 R CA 1.286 57.201 56.100 -0.308 0.000 0.980 263 R CB -0.790 29.308 30.300 -0.336 0.000 0.875 263 R HN 0.370 nan 8.270 nan 0.000 0.445 264 G N 0.389 108.795 108.800 -0.656 0.000 2.440 264 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 264 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 264 G C 1.300 176.061 174.900 -0.231 0.000 1.154 264 G CA 0.408 44.900 45.100 -1.013 0.000 0.767 264 G HN 0.153 nan 8.290 nan 0.000 0.552 265 R N -0.555 119.823 120.500 -0.203 0.000 2.091 265 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 265 R C 2.184 178.548 176.300 0.107 0.000 1.136 265 R CA 1.144 57.231 56.100 -0.022 0.000 0.959 265 R CB -1.144 29.089 30.300 -0.111 0.000 0.856 265 R HN 0.534 nan 8.270 nan 0.000 0.437 266 Y N 1.232 121.512 120.300 -0.035 0.000 2.145 266 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 266 Y C 2.408 178.399 175.900 0.151 0.000 1.145 266 Y CA 1.419 59.551 58.100 0.054 0.000 1.148 266 Y CB -0.188 38.271 38.460 -0.001 0.000 0.981 266 Y HN -0.240 nan 8.280 nan 0.000 0.507 267 V N 0.312 120.415 119.914 0.315 0.000 2.287 267 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 267 V C 2.091 178.338 176.094 0.256 0.000 1.053 267 V CA 2.341 64.820 62.300 0.298 0.000 1.027 267 V CB -0.681 31.383 31.823 0.402 0.000 0.646 267 V HN 0.423 nan 8.190 nan 0.000 0.447 268 E N -0.631 119.761 120.200 0.319 0.000 2.085 268 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 268 E C 2.030 178.770 176.600 0.233 0.000 0.994 268 E CA 1.800 58.376 56.400 0.294 0.000 0.801 268 E CB -0.283 29.669 29.700 0.420 0.000 0.743 268 E HN 0.631 nan 8.360 nan 0.000 0.453 269 F N 2.073 122.084 119.950 0.102 0.000 2.102 269 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 269 F C 1.879 177.686 175.800 0.012 0.000 1.105 269 F CA 1.544 59.596 58.000 0.086 0.000 1.239 269 F CB -0.115 38.828 39.000 -0.095 0.000 0.991 269 F HN -0.092 nan 8.300 nan 0.000 0.474 270 N N 0.430 119.196 118.700 0.109 0.000 2.166 270 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 270 N C 1.845 177.321 175.510 -0.057 0.000 1.019 270 N CA 1.601 54.676 53.050 0.041 0.000 0.856 270 N CB -0.412 38.120 38.487 0.075 0.000 0.993 270 N HN 0.337 nan 8.380 nan 0.000 0.426 271 L N -0.495 120.697 121.223 -0.052 0.000 2.270 271 L HA 0.112 4.452 4.340 -0.000 0.000 0.210 271 L C 1.498 178.247 176.870 -0.201 0.000 1.104 271 L CA 0.647 55.434 54.840 -0.088 0.000 0.804 271 L CB -0.052 41.981 42.059 -0.043 0.000 0.937 271 L HN 0.151 nan 8.230 nan 0.000 0.450 272 I N -2.511 117.861 120.570 -0.330 0.000 3.172 272 I HA -0.107 4.063 4.170 -0.000 0.000 0.278 272 I C 1.463 177.100 176.117 -0.800 0.000 1.174 272 I CA 0.707 61.648 61.300 -0.597 0.000 1.445 272 I CB 0.256 37.792 38.000 -0.774 0.000 1.175 272 I HN 0.064 nan 8.210 nan 0.000 0.447 273 Y N -0.420 119.526 120.300 -0.591 0.000 2.430 273 Y HA 0.216 4.766 4.550 -0.000 0.000 0.254 273 Y C 0.417 175.825 175.900 -0.820 0.000 1.088 273 Y CA -0.927 56.688 58.100 -0.808 0.000 1.267 273 Y CB 0.164 37.861 38.460 -1.271 0.000 1.204 273 Y HN -0.065 nan 8.280 nan 0.000 0.515 274 D N 0.892 120.961 120.400 -0.551 0.000 2.338 274 D HA 0.114 4.754 4.640 -0.000 0.000 0.255 274 D C 1.125 177.459 176.300 0.056 0.000 1.237 274 D CA 0.162 54.080 54.000 -0.137 0.000 0.883 274 D CB 0.748 41.585 40.800 0.062 0.000 1.087 274 D HN 0.078 nan 8.370 nan 0.000 0.485 275 R N 2.595 123.230 120.500 0.225 0.000 2.091 275 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 275 R C 2.035 178.481 176.300 0.242 0.000 1.136 275 R CA 1.279 57.516 56.100 0.227 0.000 0.959 275 R CB -0.232 30.236 30.300 0.281 0.000 0.856 275 R HN 0.556 nan 8.270 nan 0.000 0.437 276 G N -0.056 108.905 108.800 0.267 0.000 2.408 276 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 276 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 276 G C 1.341 176.396 174.900 0.258 0.000 1.150 276 G CA 1.045 46.313 45.100 0.281 0.000 0.776 276 G HN 0.237 nan 8.290 nan 0.000 0.542 277 T N 0.897 115.561 114.554 0.183 0.000 2.674 277 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 277 T C 2.443 177.196 174.700 0.087 0.000 1.039 277 T CA 1.526 63.696 62.100 0.116 0.000 1.150 277 T CB -0.257 68.654 68.868 0.072 0.000 0.864 277 T HN 0.349 nan 8.240 nan 0.000 0.427 278 Q N -0.151 119.698 119.800 0.082 0.000 2.077 278 Q HA -0.147 4.193 4.340 -0.000 0.000 0.206 278 Q C 2.067 178.117 176.000 0.085 0.000 0.989 278 Q CA 1.765 57.598 55.803 0.050 0.000 0.853 278 Q CB -0.371 28.395 28.738 0.046 0.000 0.907 278 Q HN 0.531 nan 8.270 nan 0.000 0.418 279 F N 0.398 120.367 119.950 0.031 0.000 2.186 279 F HA -0.017 4.510 4.527 -0.000 0.000 0.299 279 F C 1.957 177.783 175.800 0.045 0.000 1.090 279 F CA 1.523 59.548 58.000 0.042 0.000 1.307 279 F CB -0.349 38.707 39.000 0.094 0.000 1.019 279 F HN 0.003 nan 8.300 nan 0.000 0.489 280 G N 0.472 109.301 108.800 0.047 0.000 2.421 280 G HA2 -0.127 3.832 3.960 -0.000 0.000 0.217 280 G HA3 -0.127 3.832 3.960 -0.000 0.000 0.217 280 G C 1.698 176.528 174.900 -0.117 0.000 1.143 280 G CA 0.758 45.824 45.100 -0.057 0.000 0.784 280 G HN 0.413 nan 8.290 nan 0.000 0.541 281 L N -0.347 120.828 121.223 -0.080 0.000 2.156 281 L HA 0.087 4.427 4.340 -0.000 0.000 0.208 281 L C 2.642 179.444 176.870 -0.114 0.000 1.095 281 L CA 0.667 55.455 54.840 -0.087 0.000 0.770 281 L CB -0.129 41.893 42.059 -0.061 0.000 0.914 281 L HN 0.121 nan 8.230 nan 0.000 0.439 282 R N -0.237 120.174 120.500 -0.149 0.000 2.388 282 R HA 0.068 4.408 4.340 -0.000 0.000 0.247 282 R C 0.423 176.585 176.300 -0.231 0.000 0.931 282 R CA 0.116 56.121 56.100 -0.158 0.000 1.082 282 R CB 0.116 30.340 30.300 -0.127 0.000 1.135 282 R HN 0.270 nan 8.270 nan 0.000 0.525 283 T N -0.543 113.834 114.554 -0.295 0.000 2.797 283 T HA 0.444 4.794 4.350 -0.000 0.000 0.279 283 T C -2.742 171.878 174.700 -0.133 0.000 0.991 283 T CA -2.510 59.426 62.100 -0.273 0.000 0.979 283 T CB 2.344 70.951 68.868 -0.434 0.000 0.943 283 T HN -0.201 nan 8.240 nan 0.000 0.444 284 P HA 0.378 nan 4.420 nan 0.000 0.271 284 P C 1.191 178.487 177.300 -0.006 0.000 1.216 284 P CA 0.800 63.880 63.100 -0.034 0.000 0.776 284 P CB 0.487 32.179 31.700 -0.012 0.000 0.881 285 G N 1.503 110.300 108.800 -0.004 0.000 2.234 285 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 285 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 285 G C 0.484 175.405 174.900 0.035 0.000 0.987 285 G CA 0.113 45.231 45.100 0.030 0.000 0.625 285 G HN 0.608 nan 8.290 nan 0.000 0.532 286 S N 0.356 116.040 115.700 -0.027 0.000 2.558 286 S HA 0.331 4.801 4.470 -0.000 0.000 0.288 286 S C 0.735 175.162 174.600 -0.288 0.000 1.318 286 S CA -0.005 58.111 58.200 -0.139 0.000 1.056 286 S CB 0.961 64.082 63.200 -0.131 0.000 0.853 286 S HN 0.610 nan 8.310 nan 0.000 0.505 287 R N 2.888 122.996 120.500 -0.652 0.000 2.216 287 R HA 0.265 4.605 4.340 -0.000 0.000 0.332 287 R C 0.715 176.767 176.300 -0.414 0.000 1.056 287 R CA -0.299 55.453 56.100 -0.580 0.000 0.901 287 R CB 0.269 29.987 30.300 -0.969 0.000 1.039 287 R HN 0.523 nan 8.270 nan 0.000 0.456 288 V N 3.919 123.689 119.914 -0.239 0.000 2.379 288 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 288 V C 1.865 177.878 176.094 -0.134 0.000 1.044 288 V CA 1.450 63.656 62.300 -0.156 0.000 1.036 288 V CB -0.319 31.441 31.823 -0.105 0.000 0.664 288 V HN 0.782 nan 8.190 nan 0.000 0.453 289 E N 0.360 120.480 120.200 -0.133 0.000 2.219 289 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 289 E C 2.409 178.948 176.600 -0.101 0.000 0.998 289 E CA 1.559 57.904 56.400 -0.093 0.000 0.818 289 E CB -0.223 29.433 29.700 -0.073 0.000 0.741 289 E HN 0.585 nan 8.360 nan 0.000 0.477 290 S N 0.653 116.229 115.700 -0.206 0.000 2.357 290 S HA -0.045 4.425 4.470 -0.000 0.000 0.221 290 S C 2.137 176.691 174.600 -0.077 0.000 1.031 290 S CA 0.539 58.632 58.200 -0.179 0.000 0.982 290 S CB -0.119 62.841 63.200 -0.400 0.000 0.853 290 S HN 0.165 nan 8.310 nan 0.000 0.458 291 I N 1.148 121.660 120.570 -0.097 0.000 2.226 291 I HA -0.134 4.035 4.170 -0.000 0.000 0.245 291 I C 1.191 177.324 176.117 0.026 0.000 1.100 291 I CA 0.956 62.245 61.300 -0.018 0.000 1.374 291 I CB -0.129 37.848 38.000 -0.038 0.000 1.057 291 I HN 0.196 nan 8.210 nan 0.000 0.413 292 L N 0.278 121.505 121.223 0.008 0.000 2.629 292 L HA 0.049 4.389 4.340 -0.000 0.000 0.230 292 L C 1.855 178.764 176.870 0.065 0.000 1.151 292 L CA 0.666 55.529 54.840 0.038 0.000 0.924 292 L CB -0.668 41.399 42.059 0.013 0.000 1.137 292 L HN 0.349 nan 8.230 nan 0.000 0.457 293 M N -1.767 117.874 119.600 0.069 0.000 2.374 293 M HA -0.066 4.414 4.480 -0.000 0.000 0.264 293 M C 2.110 178.504 176.300 0.157 0.000 1.067 293 M CA 1.848 57.206 55.300 0.097 0.000 1.103 293 M CB -1.327 31.330 32.600 0.095 0.000 1.402 293 M HN 0.194 nan 8.290 nan 0.000 0.444 294 S N 0.773 116.584 115.700 0.185 0.000 2.465 294 S HA 0.015 4.485 4.470 -0.000 0.000 0.241 294 S C 0.782 175.631 174.600 0.416 0.000 1.000 294 S CA 0.316 58.691 58.200 0.290 0.000 0.964 294 S CB -1.166 62.206 63.200 0.286 0.000 0.763 294 S HN 0.626 nan 8.310 nan 0.000 0.512 295 L N 2.510 123.881 121.223 0.246 0.000 2.349 295 L HA 0.428 4.768 4.340 -0.000 0.000 0.275 295 L C -2.180 174.681 176.870 -0.015 0.000 1.115 295 L CA -2.520 52.411 54.840 0.152 0.000 0.820 295 L CB 0.374 42.494 42.059 0.101 0.000 1.135 295 L HN 0.042 nan 8.230 nan 0.000 0.445 296 P HA 0.031 nan 4.420 nan 0.000 0.275 296 P C 0.141 177.283 177.300 -0.264 0.000 1.266 296 P CA -0.376 62.408 63.100 -0.528 0.000 0.793 296 P CB 0.785 32.041 31.700 -0.739 0.000 1.074 297 E N -0.853 119.168 120.200 -0.298 0.000 2.170 297 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 297 E C -0.062 176.135 176.600 -0.673 0.000 0.981 297 E CA 0.612 56.748 56.400 -0.441 0.000 0.830 297 E CB 0.161 29.561 29.700 -0.499 0.000 0.775 297 E HN 0.474 nan 8.360 nan 0.000 0.470 298 H N -0.887 118.129 119.070 -0.089 0.000 2.679 298 H HA 0.643 5.198 4.556 -0.000 0.000 0.360 298 H C -0.925 174.314 175.328 -0.150 0.000 1.105 298 H CA -0.433 55.567 56.048 -0.081 0.000 1.196 298 H CB 1.797 31.518 29.762 -0.069 0.000 1.636 298 H HN 0.113 nan 8.280 nan 0.000 0.531 299 A N 1.703 124.508 122.820 -0.025 0.000 2.527 299 A HA 0.757 5.077 4.320 -0.000 0.000 0.293 299 A C -0.809 176.625 177.584 -0.251 0.000 1.117 299 A CA -0.675 51.211 52.037 -0.252 0.000 0.723 299 A CB 1.909 20.639 19.000 -0.450 0.000 1.313 299 A HN 0.550 nan 8.150 nan 0.000 0.411 300 S N -0.357 115.025 115.700 -0.531 0.000 2.569 300 S HA 0.734 5.204 4.470 -0.000 0.000 0.280 300 S C -1.735 172.511 174.600 -0.590 0.000 1.111 300 S CA -0.372 57.640 58.200 -0.313 0.000 0.887 300 S CB 1.059 64.153 63.200 -0.177 0.000 1.095 300 S HN 0.565 nan 8.310 nan 0.000 0.476 301 W N 2.526 123.811 121.300 -0.026 0.000 2.587 301 W HA 0.472 5.132 4.660 -0.000 0.000 0.324 301 W C -1.763 174.764 176.519 0.013 0.000 1.008 301 W CA -0.549 56.790 57.345 -0.009 0.000 1.265 301 W CB 1.302 30.771 29.460 0.015 0.000 1.328 301 W HN 0.315 nan 8.180 nan 0.000 0.432 302 L N 3.404 124.714 121.223 0.146 0.000 2.317 302 L HA 0.291 4.631 4.340 -0.000 0.000 0.281 302 L C -0.034 176.967 176.870 0.219 0.000 1.024 302 L CA -0.886 54.041 54.840 0.145 0.000 0.810 302 L CB 0.542 42.612 42.059 0.020 0.000 1.240 302 L HN 0.185 nan 8.230 nan 0.000 0.427 303 Y N 4.144 124.523 120.300 0.133 0.000 2.650 303 Y HA 0.023 4.573 4.550 -0.000 0.000 0.331 303 Y C 1.023 177.015 175.900 0.153 0.000 1.165 303 Y CA -0.179 57.999 58.100 0.131 0.000 1.473 303 Y CB -0.184 38.337 38.460 0.103 0.000 1.224 303 Y HN 0.766 nan 8.280 nan 0.000 0.533 304 N N 3.764 122.167 118.700 -0.494 0.000 2.705 304 N HA -0.312 4.428 4.740 -0.000 0.000 0.255 304 N C -1.468 173.980 175.510 -0.103 0.000 1.008 304 N CA 1.267 54.053 53.050 -0.440 0.000 0.742 304 N CB -1.590 36.361 38.487 -0.894 0.000 0.906 304 N HN 0.874 nan 8.380 nan 0.000 0.541 305 H N 1.169 120.113 119.070 -0.210 0.000 2.517 305 H HA 0.438 4.994 4.556 -0.000 0.000 0.317 305 H C -0.642 174.443 175.328 -0.405 0.000 1.080 305 H CA -0.278 55.681 56.048 -0.149 0.000 1.301 305 H CB 0.544 30.282 29.762 -0.040 0.000 1.425 305 H HN 0.255 nan 8.280 nan 0.000 0.471 306 H N 6.667 125.417 119.070 -0.534 0.000 3.092 306 H HA 0.199 4.755 4.556 0.000 0.000 0.308 306 H C -2.311 172.767 175.328 -0.416 0.000 1.047 306 H CA -1.695 54.161 56.048 -0.319 0.000 1.466 306 H CB 1.304 30.967 29.762 -0.164 0.000 1.597 306 H HN 0.719 nan 8.280 nan 0.000 0.512 307 P HA 0.136 nan 4.420 nan 0.000 0.271 307 P C -0.035 177.169 177.300 -0.161 0.000 1.218 307 P CA -0.495 62.426 63.100 -0.299 0.000 0.780 307 P CB 0.944 32.409 31.700 -0.391 0.000 0.901 308 A N 4.601 127.337 122.820 -0.140 0.000 2.540 308 A HA 0.285 4.605 4.320 -0.000 0.000 0.239 308 A C -1.963 175.576 177.584 -0.076 0.000 1.061 308 A CA -0.819 51.166 52.037 -0.086 0.000 0.758 308 A CB -1.413 17.545 19.000 -0.070 0.000 0.991 308 A HN 0.415 nan 8.150 nan 0.000 0.502 309 P HA 0.284 nan 4.420 nan 0.000 0.267 309 P C 1.149 178.425 177.300 -0.040 0.000 1.200 309 P CA 1.464 64.540 63.100 -0.040 0.000 0.772 309 P CB 0.699 32.382 31.700 -0.029 0.000 0.855 310 G N 1.259 110.037 108.800 -0.036 0.000 2.284 310 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.247 310 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.247 310 G C 0.486 175.362 174.900 -0.041 0.000 1.012 310 G CA 0.412 45.493 45.100 -0.032 0.000 0.618 310 G HN 0.868 nan 8.290 nan 0.000 0.521 311 S N 0.015 115.676 115.700 -0.064 0.000 2.589 311 S HA 0.507 4.977 4.470 -0.000 0.000 0.265 311 S C 1.416 175.963 174.600 -0.088 0.000 1.342 311 S CA 0.568 58.718 58.200 -0.085 0.000 1.005 311 S CB 1.179 64.298 63.200 -0.135 0.000 0.909 311 S HN 0.523 nan 8.310 nan 0.000 0.555 312 R N 0.832 121.292 120.500 -0.067 0.000 2.075 312 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 312 R C 2.204 178.412 176.300 -0.153 0.000 1.126 312 R CA 1.644 57.728 56.100 -0.025 0.000 0.963 312 R CB -0.513 29.866 30.300 0.132 0.000 0.858 312 R HN 0.725 nan 8.270 nan 0.000 0.435 313 E N 0.930 120.882 120.200 -0.414 0.000 2.114 313 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 313 E C 1.865 178.212 176.600 -0.422 0.000 1.008 313 E CA 1.817 57.645 56.400 -0.953 0.000 0.810 313 E CB -0.235 28.523 29.700 -1.570 0.000 0.739 313 E HN 0.389 nan 8.360 nan 0.000 0.456 314 A N 0.089 122.750 122.820 -0.265 0.000 2.067 314 A HA -0.082 4.237 4.320 -0.000 0.000 0.217 314 A C 1.845 179.413 177.584 -0.027 0.000 1.156 314 A CA 1.121 53.096 52.037 -0.103 0.000 0.683 314 A CB -0.137 18.810 19.000 -0.087 0.000 0.808 314 A HN 0.013 nan 8.150 nan 0.000 0.455 315 K N -0.604 119.779 120.400 -0.029 0.000 2.062 315 K HA 0.000 4.320 4.320 -0.000 0.000 0.205 315 K C 1.728 178.362 176.600 0.057 0.000 1.051 315 K CA 0.924 57.219 56.287 0.013 0.000 0.941 315 K CB -0.420 32.087 32.500 0.011 0.000 0.719 315 K HN 0.361 nan 8.250 nan 0.000 0.440 316 L N 0.880 122.148 121.223 0.074 0.000 2.043 316 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 316 L C 1.636 178.590 176.870 0.140 0.000 1.075 316 L CA 1.736 56.657 54.840 0.135 0.000 0.752 316 L CB -0.287 41.892 42.059 0.199 0.000 0.891 316 L HN 0.189 nan 8.230 nan 0.000 0.432 317 L N -1.250 120.054 121.223 0.134 0.000 2.156 317 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 317 L C 2.434 179.360 176.870 0.093 0.000 1.095 317 L CA 1.037 55.953 54.840 0.126 0.000 0.770 317 L CB -0.667 41.473 42.059 0.134 0.000 0.914 317 L HN 0.346 nan 8.230 nan 0.000 0.439 318 E N -0.077 120.165 120.200 0.071 0.000 2.085 318 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 318 E C 2.221 178.860 176.600 0.066 0.000 0.994 318 E CA 1.310 57.742 56.400 0.054 0.000 0.801 318 E CB -0.073 29.645 29.700 0.030 0.000 0.743 318 E HN 0.257 nan 8.360 nan 0.000 0.453 319 V N 0.216 120.185 119.914 0.092 0.000 2.788 319 V HA -0.121 3.999 4.120 -0.000 0.000 0.251 319 V C 2.199 178.383 176.094 0.150 0.000 1.068 319 V CA 1.620 63.994 62.300 0.124 0.000 1.090 319 V CB 0.209 32.145 31.823 0.188 0.000 0.710 319 V HN 0.298 nan 8.190 nan 0.000 0.467 320 T N -0.394 114.240 114.554 0.133 0.000 3.035 320 T HA -0.096 4.254 4.350 -0.000 0.000 0.259 320 T C 1.998 176.774 174.700 0.126 0.000 1.078 320 T CA 1.704 63.879 62.100 0.124 0.000 1.132 320 T CB -0.084 68.841 68.868 0.096 0.000 0.900 320 T HN 0.746 nan 8.240 nan 0.000 0.480 321 T N -1.020 113.601 114.554 0.111 0.000 2.937 321 T HA 0.144 4.494 4.350 -0.000 0.000 0.260 321 T C 1.003 175.767 174.700 0.108 0.000 1.051 321 T CA 0.546 62.716 62.100 0.117 0.000 1.141 321 T CB -0.006 68.917 68.868 0.091 0.000 0.879 321 T HN 0.239 nan 8.240 nan 0.000 0.459 322 K N 2.299 122.750 120.400 0.085 0.000 2.626 322 K HA 0.442 4.762 4.320 -0.000 0.000 0.223 322 K C -3.198 173.441 176.600 0.065 0.000 0.992 322 K CA -2.402 53.921 56.287 0.059 0.000 1.024 322 K CB 1.537 34.057 32.500 0.033 0.000 1.225 322 K HN 0.029 nan 8.250 nan 0.000 0.498 323 P HA -0.028 nan 4.420 nan 0.000 0.265 323 P C -1.079 176.255 177.300 0.055 0.000 1.187 323 P CA 0.172 63.342 63.100 0.118 0.000 0.766 323 P CB 0.545 32.329 31.700 0.140 0.000 0.820 324 R N 0.684 121.201 120.500 0.029 0.000 2.905 324 R HA 0.625 4.965 4.340 -0.000 0.000 0.260 324 R C -0.635 175.536 176.300 -0.214 0.000 1.086 324 R CA -1.079 54.935 56.100 -0.144 0.000 0.978 324 R CB 1.060 31.178 30.300 -0.304 0.000 1.215 324 R HN 0.174 nan 8.270 nan 0.000 0.480 325 E N 0.019 120.061 120.200 -0.262 0.000 2.319 325 E HA 0.103 4.453 4.350 -0.000 0.000 0.268 325 E C -0.512 175.817 176.600 -0.451 0.000 1.050 325 E CA -0.152 56.142 56.400 -0.177 0.000 0.878 325 E CB 0.929 30.613 29.700 -0.027 0.000 1.066 325 E HN 0.684 nan 8.360 nan 0.000 0.406 326 W N 0.306 121.557 121.300 -0.081 0.000 2.534 326 W HA 0.257 4.917 4.660 -0.000 0.000 0.339 326 W C 0.050 176.586 176.519 0.029 0.000 0.961 326 W CA 0.018 57.320 57.345 -0.072 0.000 1.545 326 W CB 1.016 30.306 29.460 -0.284 0.000 1.104 326 W HN 0.148 nan 8.180 nan 0.000 0.538 327 V N 1.139 121.190 119.914 0.228 0.000 2.864 327 V HA 0.412 4.532 4.120 -0.000 0.000 0.314 327 V C 0.161 176.318 176.094 0.106 0.000 1.073 327 V CA -1.115 61.292 62.300 0.178 0.000 0.956 327 V CB 2.061 33.977 31.823 0.154 0.000 1.023 327 V HN -0.353 nan 8.190 nan 0.000 0.435 328 K N 0.000 120.445 120.400 0.074 0.000 2.780 328 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 328 K CA 0.000 56.317 56.287 0.050 0.000 0.838 328 K CB 0.000 32.523 32.500 0.038 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543