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 1bgg_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIFQFPQDFM WGTATAAYQI EGAYQEDGRG LSIWDTFAHT PGKVFNGDNG DATA SEQUENCE NVACDSYHRY EEDIRLMKEL GIRTYRFSVS WPRIFPNGDG EVNQEGLDYY DATA SEQUENCE HRVVDLLNDN GIEPFCTLYH WDLPQALQDA GGWGNRRTIQ AFVQFAETMF DATA SEQUENCE REFHGKIQHW LTFNEPWCIA FLSNMLGVHA PGLTNLQTAI DVGHHLLVAH DATA SEQUENCE GLSVRRFREL GTSGQIGIAP NVSWAVPYST SEEDKAACAR TISLHSDWFL DATA SEQUENCE QPIYQGSYPQ FLVDWFAEQG ATVPIQDGDM DIIGEPIDMI GINYYSMSVN DATA SEQUENCE RFNPEAGFLQ SEEINMGLPV TDIGWPVESR GLYEVLHYLQ KYGNIDIYIT DATA SEQUENCE ENGACINDEV VNGKVQDDRR ISYMQQHLVQ VHRTIHDGLH VKGYMAWSLL DATA SEQUENCE DNFEWAEGYN MRFGMIHVDF RTQVRTPKES YYWYRNVVSN NWLETRR 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.497 174.700 -0.338 0.000 1.109 2 T CA 0.000 61.947 62.100 -0.255 0.000 1.349 2 T CB 0.000 68.643 68.868 -0.375 0.000 0.612 3 I N 2.792 123.069 120.570 -0.488 0.000 2.336 3 I HA 0.511 4.681 4.170 -0.000 0.000 0.292 3 I C -1.020 174.706 176.117 -0.653 0.000 0.991 3 I CA -0.730 60.377 61.300 -0.321 0.000 1.227 3 I CB 0.945 38.806 38.000 -0.231 0.000 1.366 3 I HN 0.555 nan 8.210 nan 0.000 0.466 4 F N 4.802 124.684 119.950 -0.112 0.000 2.366 4 F HA 0.335 4.862 4.527 -0.000 0.000 0.366 4 F C 0.262 176.025 175.800 -0.063 0.000 1.096 4 F CA -0.784 56.952 58.000 -0.440 0.000 1.060 4 F CB 1.134 39.837 39.000 -0.496 0.000 1.282 4 F HN 0.380 nan 8.300 nan 0.000 0.450 5 Q N 2.820 122.661 119.800 0.068 0.000 2.286 5 Q HA 0.454 4.794 4.340 -0.000 0.000 0.257 5 Q C -1.419 174.721 176.000 0.233 0.000 0.941 5 Q CA 0.021 55.975 55.803 0.251 0.000 0.912 5 Q CB 0.651 29.443 28.738 0.090 0.000 1.192 5 Q HN 0.450 nan 8.270 nan 0.000 0.410 6 F N 4.307 124.424 119.950 0.279 0.000 2.403 6 F HA 0.518 5.045 4.527 -0.000 0.000 0.326 6 F C -1.698 174.174 175.800 0.119 0.000 1.081 6 F CA -2.293 55.781 58.000 0.124 0.000 1.041 6 F CB 0.949 39.960 39.000 0.018 0.000 1.234 6 F HN 0.571 nan 8.300 nan 0.000 0.503 7 P HA 0.014 nan 4.420 nan 0.000 0.269 7 P C 0.163 177.626 177.300 0.271 0.000 1.209 7 P CA 0.020 63.245 63.100 0.208 0.000 0.776 7 P CB 0.688 32.504 31.700 0.193 0.000 0.876 8 Q N 2.152 122.076 119.800 0.206 0.000 2.156 8 Q HA -0.238 4.101 4.340 -0.000 0.000 0.211 8 Q C 0.584 176.708 176.000 0.206 0.000 0.995 8 Q CA 2.067 57.987 55.803 0.196 0.000 0.877 8 Q CB -0.527 28.295 28.738 0.140 0.000 0.920 8 Q HN 0.407 nan 8.270 nan 0.000 0.416 9 D N -0.698 119.815 120.400 0.188 0.000 2.427 9 D HA 0.039 4.679 4.640 -0.000 0.000 0.224 9 D C -0.694 175.700 176.300 0.158 0.000 1.157 9 D CA -0.194 53.902 54.000 0.160 0.000 0.828 9 D CB -0.371 40.500 40.800 0.118 0.000 0.974 9 D HN 0.160 nan 8.370 nan 0.000 0.498 10 F N 1.829 121.799 119.950 0.034 0.000 2.578 10 F HA 0.066 4.593 4.527 -0.000 0.000 0.376 10 F C 0.560 176.246 175.800 -0.189 0.000 1.085 10 F CA -0.162 57.771 58.000 -0.112 0.000 1.260 10 F CB 0.592 39.486 39.000 -0.178 0.000 1.095 10 F HN -0.171 nan 8.300 nan 0.000 0.573 11 M N 7.593 126.745 119.600 -0.746 0.000 2.077 11 M HA 0.220 4.700 4.480 -0.000 0.000 0.348 11 M C -1.630 174.355 176.300 -0.525 0.000 1.252 11 M CA -0.175 54.877 55.300 -0.414 0.000 1.096 11 M CB 0.317 32.817 32.600 -0.167 0.000 1.568 11 M HN 0.634 nan 8.290 nan 0.000 0.456 12 W N 4.004 125.271 121.300 -0.054 0.000 2.417 12 W HA 0.704 5.364 4.660 -0.000 0.000 0.317 12 W C 0.384 176.941 176.519 0.063 0.000 1.121 12 W CA -0.175 57.195 57.345 0.043 0.000 1.208 12 W CB 1.701 31.134 29.460 -0.044 0.000 1.253 12 W HN 0.785 nan 8.180 nan 0.000 0.533 13 G N 0.539 109.601 108.800 0.436 0.000 2.619 13 G HA2 0.659 4.618 3.960 -0.000 0.000 0.305 13 G HA3 0.659 4.618 3.960 -0.000 0.000 0.305 13 G C -1.097 174.016 174.900 0.355 0.000 1.330 13 G CA -0.667 44.620 45.100 0.311 0.000 0.789 13 G HN 0.450 nan 8.290 nan 0.000 0.487 14 T N -3.135 111.578 114.554 0.264 0.000 2.865 14 T HA 0.901 5.251 4.350 -0.000 0.000 0.294 14 T C -0.503 174.286 174.700 0.149 0.000 1.119 14 T CA -0.036 62.179 62.100 0.192 0.000 1.007 14 T CB 1.800 70.785 68.868 0.196 0.000 1.225 14 T HN 2.150 nan 8.240 nan 0.000 0.515 15 A N 0.795 123.632 122.820 0.030 0.000 2.539 15 A HA 0.985 5.305 4.320 -0.000 0.000 0.296 15 A C -0.035 177.404 177.584 -0.241 0.000 1.073 15 A CA -0.492 51.537 52.037 -0.013 0.000 0.700 15 A CB 1.553 20.650 19.000 0.160 0.000 1.296 15 A HN 1.712 nan 8.150 nan 0.000 0.405 16 T N -2.050 112.448 114.554 -0.092 0.000 2.754 16 T HA 0.909 5.259 4.350 -0.000 0.000 0.296 16 T C -0.466 174.301 174.700 0.112 0.000 1.205 16 T CA -0.171 61.859 62.100 -0.116 0.000 1.009 16 T CB 1.451 70.339 68.868 0.034 0.000 1.368 16 T HN 2.301 nan 8.240 nan 0.000 0.509 17 A N -0.344 122.502 122.820 0.043 0.000 2.475 17 A HA 0.895 5.214 4.320 -0.000 0.000 0.301 17 A C 1.195 178.760 177.584 -0.031 0.000 1.059 17 A CA -0.373 51.549 52.037 -0.192 0.000 0.710 17 A CB 1.117 19.634 19.000 -0.806 0.000 1.288 17 A HN 1.593 nan 8.150 nan 0.000 0.408 18 A N 0.854 123.727 122.820 0.089 0.000 1.869 18 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 18 A C 1.828 179.499 177.584 0.144 0.000 1.203 18 A CA 2.423 54.590 52.037 0.216 0.000 0.638 18 A CB -1.154 18.051 19.000 0.342 0.000 0.831 18 A HN 1.500 nan 8.150 nan 0.000 0.450 19 Y N 0.723 121.036 120.300 0.022 0.000 2.403 19 Y HA -0.158 4.392 4.550 -0.000 0.000 0.291 19 Y C 2.421 178.205 175.900 -0.193 0.000 1.143 19 Y CA 1.948 60.024 58.100 -0.040 0.000 1.257 19 Y CB -0.223 38.270 38.460 0.055 0.000 0.984 19 Y HN 0.494 nan 8.280 nan 0.000 0.550 20 Q N -0.654 118.948 119.800 -0.331 0.000 2.269 20 Q HA 0.010 4.350 4.340 -0.000 0.000 0.201 20 Q C 1.839 177.747 176.000 -0.153 0.000 0.946 20 Q CA 1.624 57.205 55.803 -0.369 0.000 0.877 20 Q CB 0.183 28.654 28.738 -0.445 0.000 0.963 20 Q HN 0.753 nan 8.270 nan 0.000 0.472 21 I N -3.634 116.892 120.570 -0.074 0.000 4.433 21 I HA 0.223 4.393 4.170 -0.000 0.000 0.322 21 I C -0.055 176.090 176.117 0.046 0.000 1.284 21 I CA -0.304 61.013 61.300 0.028 0.000 1.269 21 I CB 0.421 38.466 38.000 0.076 0.000 1.219 21 I HN -0.209 nan 8.210 nan 0.000 0.436 22 E N 3.057 123.283 120.200 0.044 0.000 2.324 22 E HA 0.368 4.718 4.350 -0.000 0.000 0.271 22 E C 0.069 176.654 176.600 -0.024 0.000 1.028 22 E CA -0.080 56.353 56.400 0.055 0.000 0.890 22 E CB 1.011 30.765 29.700 0.089 0.000 1.004 22 E HN 0.498 nan 8.360 nan 0.000 0.431 23 G N 2.083 110.882 108.800 -0.002 0.000 3.428 23 G HA2 0.483 4.443 3.960 -0.000 0.000 0.344 23 G HA3 0.483 4.443 3.960 -0.000 0.000 0.344 23 G C -0.105 174.779 174.900 -0.027 0.000 1.256 23 G CA -0.255 44.843 45.100 -0.005 0.000 1.209 23 G HN 0.482 nan 8.290 nan 0.000 0.470 24 A N 2.007 124.768 122.820 -0.097 0.000 2.942 24 A HA 0.302 4.622 4.320 -0.000 0.000 0.229 24 A C 0.396 177.873 177.584 -0.177 0.000 1.326 24 A CA -0.256 51.674 52.037 -0.177 0.000 1.355 24 A CB -1.017 17.637 19.000 -0.576 0.000 1.231 24 A HN 1.109 nan 8.150 nan 0.000 0.851 25 Y N -0.223 120.000 120.300 -0.128 0.000 2.384 25 Y HA -0.093 4.457 4.550 -0.000 0.000 0.289 25 Y C 1.289 177.166 175.900 -0.039 0.000 1.152 25 Y CA 2.449 60.523 58.100 -0.042 0.000 1.258 25 Y CB -0.120 38.383 38.460 0.073 0.000 0.979 25 Y HN 0.469 nan 8.280 nan 0.000 0.549 26 Q N 0.278 119.719 119.800 -0.599 0.000 2.189 26 Q HA 0.141 4.480 4.340 -0.000 0.000 0.223 26 Q C -0.179 175.652 176.000 -0.282 0.000 0.828 26 Q CA -0.165 55.331 55.803 -0.512 0.000 0.967 26 Q CB 0.710 29.057 28.738 -0.652 0.000 1.139 26 Q HN 0.537 nan 8.270 nan 0.000 0.497 27 E N 1.322 121.357 120.200 -0.276 0.000 2.343 27 E HA -0.018 4.332 4.350 -0.000 0.000 0.269 27 E C -0.628 175.852 176.600 -0.201 0.000 1.047 27 E CA -0.192 56.077 56.400 -0.218 0.000 0.874 27 E CB 0.507 30.057 29.700 -0.250 0.000 1.033 27 E HN 0.075 nan 8.360 nan 0.000 0.409 28 D N 2.820 123.178 120.400 -0.070 0.000 2.708 28 D HA -0.206 4.434 4.640 -0.000 0.000 0.236 28 D C 0.606 176.900 176.300 -0.010 0.000 1.146 28 D CA 1.395 55.396 54.000 0.000 0.000 0.662 28 D CB -1.583 39.270 40.800 0.088 0.000 1.059 28 D HN 0.877 nan 8.370 nan 0.000 0.428 29 G N -0.002 108.779 108.800 -0.032 0.000 2.155 29 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.257 29 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.257 29 G C 0.417 175.304 174.900 -0.021 0.000 0.983 29 G CA 0.539 45.627 45.100 -0.019 0.000 0.676 29 G HN 0.703 nan 8.290 nan 0.000 0.528 30 R N 0.734 121.202 120.500 -0.053 0.000 2.570 30 R HA 0.418 4.758 4.340 -0.000 0.000 0.277 30 R C 1.110 177.396 176.300 -0.022 0.000 1.039 30 R CA 0.613 56.696 56.100 -0.028 0.000 1.065 30 R CB -0.036 30.222 30.300 -0.069 0.000 0.964 30 R HN 0.342 nan 8.270 nan 0.000 0.428 31 G N 3.500 112.307 108.800 0.012 0.000 2.502 31 G HA2 0.377 4.337 3.960 -0.000 0.000 0.305 31 G HA3 0.377 4.337 3.960 -0.000 0.000 0.305 31 G C -0.448 174.469 174.900 0.027 0.000 1.190 31 G CA -0.924 44.179 45.100 0.005 0.000 0.933 31 G HN 0.514 nan 8.290 nan 0.000 0.503 32 L N 0.737 121.978 121.223 0.030 0.000 2.371 32 L HA 0.386 4.726 4.340 -0.000 0.000 0.272 32 L C 1.063 177.940 176.870 0.012 0.000 1.124 32 L CA -0.451 54.428 54.840 0.065 0.000 0.816 32 L CB 1.380 43.491 42.059 0.085 0.000 1.129 32 L HN 0.650 nan 8.230 nan 0.000 0.448 33 S N 2.018 117.729 115.700 0.019 0.000 2.718 33 S HA 0.417 4.886 4.470 -0.000 0.000 0.300 33 S C 1.050 175.630 174.600 -0.034 0.000 1.117 33 S CA -0.869 57.323 58.200 -0.014 0.000 1.002 33 S CB 1.276 64.494 63.200 0.031 0.000 1.092 33 S HN 0.622 nan 8.310 nan 0.000 0.542 34 I N -2.840 117.706 120.570 -0.040 0.000 2.567 34 I HA 0.034 4.204 4.170 -0.000 0.000 0.257 34 I C 1.621 177.641 176.117 -0.161 0.000 1.184 34 I CA 0.919 62.156 61.300 -0.104 0.000 1.451 34 I CB -0.380 37.536 38.000 -0.140 0.000 1.089 34 I HN 0.636 nan 8.210 nan 0.000 0.441 35 W N 2.146 123.354 121.300 -0.153 0.000 2.476 35 W HA -0.028 4.632 4.660 -0.000 0.000 0.281 35 W C 1.940 178.266 176.519 -0.321 0.000 1.230 35 W CA 1.064 58.286 57.345 -0.204 0.000 1.287 35 W CB -0.041 29.208 29.460 -0.352 0.000 1.108 35 W HN 0.160 nan 8.180 nan 0.000 0.567 36 D N -0.947 119.335 120.400 -0.197 0.000 2.084 36 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 36 D C 2.120 178.190 176.300 -0.384 0.000 0.985 36 D CA 2.238 56.062 54.000 -0.294 0.000 0.826 36 D CB -0.645 40.120 40.800 -0.058 0.000 0.978 36 D HN -0.094 nan 8.370 nan 0.000 0.456 37 T N 0.233 114.718 114.554 -0.115 0.000 2.635 37 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 37 T C 1.640 176.354 174.700 0.022 0.000 1.040 37 T CA 0.887 62.979 62.100 -0.013 0.000 1.156 37 T CB -0.540 68.329 68.868 0.003 0.000 0.863 37 T HN 0.087 nan 8.240 nan 0.000 0.430 38 F N 2.065 121.905 119.950 -0.183 0.000 2.102 38 F HA -0.006 4.520 4.527 -0.000 0.000 0.298 38 F C 2.512 178.293 175.800 -0.032 0.000 1.105 38 F CA 1.002 58.883 58.000 -0.197 0.000 1.239 38 F CB -0.778 37.909 39.000 -0.522 0.000 0.991 38 F HN 0.147 nan 8.300 nan 0.000 0.474 39 A N -1.266 121.639 122.820 0.142 0.000 2.015 39 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 39 A C 1.605 179.266 177.584 0.127 0.000 1.163 39 A CA 1.570 53.719 52.037 0.187 0.000 0.646 39 A CB -1.034 18.157 19.000 0.319 0.000 0.806 39 A HN 0.555 nan 8.150 nan 0.000 0.448 40 H N -0.105 118.991 119.070 0.043 0.000 2.547 40 H HA 0.128 4.684 4.556 -0.000 0.000 0.266 40 H C -0.185 175.126 175.328 -0.027 0.000 0.988 40 H CA 0.529 56.582 56.048 0.007 0.000 1.147 40 H CB -0.370 29.407 29.762 0.025 0.000 1.365 40 H HN 0.253 nan 8.280 nan 0.000 0.589 41 T N 3.218 117.787 114.554 0.025 0.000 2.767 41 T HA 0.266 4.616 4.350 -0.000 0.000 0.288 41 T C -2.388 172.263 174.700 -0.081 0.000 0.963 41 T CA -1.495 60.576 62.100 -0.049 0.000 1.019 41 T CB 1.823 70.615 68.868 -0.127 0.000 0.923 41 T HN -0.018 nan 8.240 nan 0.000 0.468 42 P HA 0.236 nan 4.420 nan 0.000 0.265 42 P C 1.093 178.350 177.300 -0.071 0.000 1.193 42 P CA 0.839 63.910 63.100 -0.049 0.000 0.765 42 P CB 0.351 32.031 31.700 -0.033 0.000 0.823 43 G N 2.522 111.284 108.800 -0.063 0.000 2.199 43 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 43 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 43 G C 1.208 176.055 174.900 -0.088 0.000 0.982 43 G CA 0.056 45.124 45.100 -0.054 0.000 0.632 43 G HN 0.456 nan 8.290 nan 0.000 0.529 44 K N -0.361 119.914 120.400 -0.208 0.000 2.166 44 K HA 0.393 4.713 4.320 -0.000 0.000 0.201 44 K C 0.996 177.500 176.600 -0.159 0.000 1.052 44 K CA 0.903 56.935 56.287 -0.425 0.000 0.969 44 K CB 0.324 32.109 32.500 -1.192 0.000 0.761 44 K HN 0.438 nan 8.250 nan 0.000 0.459 45 V N 1.825 121.735 119.914 -0.008 0.000 2.656 45 V HA 0.227 4.347 4.120 -0.000 0.000 0.307 45 V C -0.532 175.677 176.094 0.191 0.000 1.051 45 V CA -1.308 61.118 62.300 0.210 0.000 0.893 45 V CB 1.743 33.788 31.823 0.370 0.000 0.999 45 V HN 0.111 nan 8.190 nan 0.000 0.426 46 F N 5.108 125.126 119.950 0.113 0.000 2.604 46 F HA 0.030 4.557 4.527 -0.000 0.000 0.393 46 F C 1.481 177.336 175.800 0.093 0.000 1.043 46 F CA 1.540 59.592 58.000 0.086 0.000 1.227 46 F CB -0.334 38.708 39.000 0.069 0.000 1.016 46 F HN 0.883 nan 8.300 nan 0.000 0.556 47 N N 3.473 121.681 118.700 -0.820 0.000 2.778 47 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 47 N C 0.943 176.337 175.510 -0.194 0.000 1.069 47 N CA 0.763 53.437 53.050 -0.627 0.000 0.831 47 N CB -1.290 36.758 38.487 -0.732 0.000 1.142 47 N HN 1.506 nan 8.380 nan 0.000 0.573 48 G N -0.117 108.636 108.800 -0.078 0.000 2.153 48 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.252 48 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.252 48 G C -0.210 174.748 174.900 0.096 0.000 0.994 48 G CA 0.601 45.710 45.100 0.014 0.000 0.698 48 G HN 0.636 nan 8.290 nan 0.000 0.521 49 D N 0.708 121.208 120.400 0.166 0.000 2.400 49 D HA 0.471 5.111 4.640 -0.000 0.000 0.238 49 D C 0.863 177.349 176.300 0.309 0.000 1.157 49 D CA 0.920 55.091 54.000 0.285 0.000 0.889 49 D CB 0.721 41.751 40.800 0.383 0.000 1.199 49 D HN 0.755 nan 8.370 nan 0.000 0.436 50 N N -2.533 116.229 118.700 0.102 0.000 2.934 50 N HA 0.433 5.173 4.740 -0.000 0.000 0.253 50 N C 0.124 175.169 175.510 -0.775 0.000 1.466 50 N CA -1.043 51.822 53.050 -0.307 0.000 0.858 50 N CB 0.730 39.210 38.487 -0.011 0.000 1.459 50 N HN 0.184 nan 8.380 nan 0.000 0.532 51 G N -0.800 107.361 108.800 -1.066 0.000 3.383 51 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.251 51 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.251 51 G C 0.157 174.682 174.900 -0.626 0.000 1.203 51 G CA -0.304 44.062 45.100 -1.223 0.000 0.852 51 G HN 0.524 nan 8.290 nan 0.000 0.531 52 N N 0.356 118.792 118.700 -0.439 0.000 2.094 52 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 52 N C 2.018 177.470 175.510 -0.096 0.000 1.023 52 N CA 1.388 54.191 53.050 -0.412 0.000 0.857 52 N CB 0.002 38.223 38.487 -0.444 0.000 1.013 52 N HN 0.285 nan 8.380 nan 0.000 0.426 53 V N -0.556 119.293 119.914 -0.108 0.000 2.911 53 V HA 0.337 4.457 4.120 -0.000 0.000 0.237 53 V C 0.411 176.483 176.094 -0.038 0.000 1.156 53 V CA 0.279 62.560 62.300 -0.031 0.000 1.180 53 V CB -0.753 31.057 31.823 -0.021 0.000 0.932 53 V HN 0.279 nan 8.190 nan 0.000 0.483 54 A N -0.259 122.521 122.820 -0.067 0.000 1.592 54 A HA -0.306 4.014 4.320 -0.000 0.000 0.235 54 A C 1.407 179.069 177.584 0.130 0.000 1.158 54 A CA 0.809 52.876 52.037 0.050 0.000 0.820 54 A CB -1.726 17.253 19.000 -0.036 0.000 1.142 54 A HN 1.212 nan 8.150 nan 0.000 0.258 55 C N -0.570 118.875 119.300 0.242 0.000 5.809 55 C HA -0.291 4.169 4.460 -0.000 0.000 0.315 55 C C 1.058 176.114 174.990 0.110 0.000 2.330 55 C CA 1.923 61.053 59.018 0.186 0.000 2.087 55 C CB -2.049 25.794 27.740 0.172 0.000 3.097 55 C HN 2.237 nan 8.230 nan 0.000 0.339 56 D N -0.061 120.400 120.400 0.103 0.000 2.811 56 D HA -0.172 4.468 4.640 -0.000 0.000 0.231 56 D C 0.782 177.163 176.300 0.134 0.000 1.157 56 D CA 1.075 55.152 54.000 0.129 0.000 0.716 56 D CB -1.030 39.868 40.800 0.164 0.000 1.077 56 D HN 0.735 nan 8.370 nan 0.000 0.428 57 S N -1.139 114.636 115.700 0.123 0.000 2.507 57 S HA -0.139 4.331 4.470 -0.000 0.000 0.235 57 S C 1.339 176.069 174.600 0.218 0.000 0.988 57 S CA 0.566 58.867 58.200 0.168 0.000 0.944 57 S CB -0.227 63.080 63.200 0.177 0.000 0.762 57 S HN 0.594 nan 8.310 nan 0.000 0.526 58 Y N 1.608 121.849 120.300 -0.099 0.000 2.352 58 Y HA -0.162 4.388 4.550 -0.000 0.000 0.292 58 Y C 1.800 177.594 175.900 -0.176 0.000 1.136 58 Y CA 1.585 59.431 58.100 -0.425 0.000 1.227 58 Y CB -0.153 37.859 38.460 -0.747 0.000 0.991 58 Y HN 0.457 nan 8.280 nan 0.000 0.545 59 H N -2.298 116.882 119.070 0.184 0.000 2.681 59 H HA 0.307 4.863 4.556 -0.000 0.000 0.268 59 H C 1.334 176.671 175.328 0.015 0.000 0.967 59 H CA 0.138 56.254 56.048 0.114 0.000 1.233 59 H CB 0.360 30.178 29.762 0.094 0.000 1.445 59 H HN 0.025 nan 8.280 nan 0.000 0.494 60 R N 1.169 121.754 120.500 0.140 0.000 2.427 60 R HA 0.036 4.376 4.340 -0.000 0.000 0.262 60 R C 0.705 176.963 176.300 -0.069 0.000 0.943 60 R CA -0.058 56.036 56.100 -0.009 0.000 1.081 60 R CB -0.056 30.256 30.300 0.021 0.000 1.166 60 R HN 0.489 nan 8.270 nan 0.000 0.534 61 Y N 0.241 120.549 120.300 0.013 0.000 2.256 61 Y HA -0.132 4.418 4.550 -0.000 0.000 0.288 61 Y C 1.370 177.230 175.900 -0.068 0.000 1.155 61 Y CA 0.990 59.072 58.100 -0.029 0.000 1.203 61 Y CB -0.428 38.013 38.460 -0.032 0.000 0.980 61 Y HN 0.003 nan 8.280 nan 0.000 0.530 62 E N 0.623 120.401 120.200 -0.704 0.000 2.077 62 E HA -0.244 4.105 4.350 -0.000 0.000 0.193 62 E C 2.134 178.613 176.600 -0.202 0.000 0.989 62 E CA 1.372 57.524 56.400 -0.413 0.000 0.800 62 E CB -0.197 29.221 29.700 -0.469 0.000 0.746 62 E HN 0.762 nan 8.360 nan 0.000 0.452 63 E N 0.948 121.038 120.200 -0.185 0.000 2.047 63 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 63 E C 1.475 178.018 176.600 -0.095 0.000 0.987 63 E CA 1.387 57.716 56.400 -0.117 0.000 0.799 63 E CB 0.117 29.756 29.700 -0.101 0.000 0.752 63 E HN 0.119 nan 8.360 nan 0.000 0.449 64 D N 0.689 121.035 120.400 -0.091 0.000 2.104 64 D HA -0.181 4.458 4.640 -0.000 0.000 0.194 64 D C 2.057 178.283 176.300 -0.124 0.000 0.994 64 D CA 1.142 55.086 54.000 -0.093 0.000 0.830 64 D CB -0.278 40.474 40.800 -0.080 0.000 0.959 64 D HN 0.335 nan 8.370 nan 0.000 0.452 65 I N 0.461 120.955 120.570 -0.127 0.000 2.286 65 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 65 I C 2.590 178.658 176.117 -0.082 0.000 1.115 65 I CA 0.718 61.938 61.300 -0.135 0.000 1.392 65 I CB -0.158 37.789 38.000 -0.088 0.000 1.065 65 I HN -0.051 nan 8.210 nan 0.000 0.418 66 R N 1.488 121.948 120.500 -0.066 0.000 2.075 66 R HA -0.149 4.191 4.340 -0.000 0.000 0.232 66 R C 2.315 178.607 176.300 -0.013 0.000 1.126 66 R CA 1.353 57.429 56.100 -0.039 0.000 0.963 66 R CB -0.180 30.093 30.300 -0.044 0.000 0.858 66 R HN 0.311 nan 8.270 nan 0.000 0.435 67 L N 1.051 122.264 121.223 -0.016 0.000 2.046 67 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 67 L C 2.762 179.701 176.870 0.115 0.000 1.077 67 L CA 1.655 56.521 54.840 0.044 0.000 0.747 67 L CB -0.420 41.631 42.059 -0.013 0.000 0.896 67 L HN 0.415 nan 8.230 nan 0.000 0.432 68 M N -1.267 118.344 119.600 0.018 0.000 2.419 68 M HA -0.093 4.387 4.480 -0.000 0.000 0.264 68 M C 2.061 178.351 176.300 -0.017 0.000 1.082 68 M CA 1.436 56.735 55.300 -0.002 0.000 1.119 68 M CB -0.287 32.260 32.600 -0.089 0.000 1.398 68 M HN -0.096 nan 8.290 nan 0.000 0.453 69 K N 1.530 121.921 120.400 -0.015 0.000 2.103 69 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 69 K C 1.478 178.072 176.600 -0.009 0.000 1.052 69 K CA 1.827 58.107 56.287 -0.012 0.000 0.945 69 K CB -0.236 32.258 32.500 -0.010 0.000 0.722 69 K HN 0.602 nan 8.250 nan 0.000 0.443 70 E N -0.123 120.091 120.200 0.024 0.000 2.347 70 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 70 E C 1.481 178.069 176.600 -0.020 0.000 1.008 70 E CA 0.510 56.937 56.400 0.044 0.000 0.852 70 E CB -0.068 29.704 29.700 0.121 0.000 0.783 70 E HN 0.138 nan 8.360 nan 0.000 0.505 71 L N -0.087 121.079 121.223 -0.096 0.000 2.376 71 L HA 0.090 4.430 4.340 -0.000 0.000 0.219 71 L C 1.393 178.089 176.870 -0.290 0.000 1.133 71 L CA 1.697 56.329 54.840 -0.346 0.000 0.816 71 L CB -0.184 41.668 42.059 -0.345 0.000 0.933 71 L HN 0.227 nan 8.230 nan 0.000 0.449 72 G N -0.482 108.217 108.800 -0.169 0.000 2.143 72 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.249 72 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.249 72 G C 0.317 175.136 174.900 -0.135 0.000 0.981 72 G CA 0.319 45.325 45.100 -0.157 0.000 0.665 72 G HN 0.289 nan 8.290 nan 0.000 0.528 73 I N 0.137 120.649 120.570 -0.098 0.000 2.836 73 I HA 0.352 4.522 4.170 -0.000 0.000 0.285 73 I C 1.657 177.814 176.117 0.067 0.000 1.174 73 I CA -0.215 61.083 61.300 -0.004 0.000 1.405 73 I CB 0.946 38.973 38.000 0.046 0.000 1.385 73 I HN 0.161 nan 8.210 nan 0.000 0.594 74 R N 2.491 123.069 120.500 0.131 0.000 2.282 74 R HA 0.216 4.556 4.340 -0.000 0.000 0.195 74 R C -0.400 175.985 176.300 0.142 0.000 0.909 74 R CA 0.545 56.722 56.100 0.128 0.000 1.039 74 R CB 0.427 30.812 30.300 0.141 0.000 1.015 74 R HN 0.736 nan 8.270 nan 0.000 0.513 75 T N -0.552 114.102 114.554 0.166 0.000 2.900 75 T HA 0.305 4.655 4.350 -0.000 0.000 0.303 75 T C -2.125 172.740 174.700 0.275 0.000 1.142 75 T CA -0.407 61.813 62.100 0.199 0.000 1.007 75 T CB 1.931 70.891 68.868 0.152 0.000 1.156 75 T HN 0.037 nan 8.240 nan 0.000 0.490 76 Y N 2.137 122.532 120.300 0.160 0.000 2.329 76 Y HA 0.607 5.156 4.550 -0.000 0.000 0.328 76 Y C -0.404 175.660 175.900 0.273 0.000 0.992 76 Y CA -1.420 56.785 58.100 0.175 0.000 1.151 76 Y CB 1.017 39.569 38.460 0.154 0.000 1.150 76 Y HN 0.582 nan 8.280 nan 0.000 0.450 77 R N 6.801 127.176 120.500 -0.208 0.000 2.254 77 R HA 0.581 4.921 4.340 -0.000 0.000 0.318 77 R C -1.567 174.450 176.300 -0.473 0.000 1.031 77 R CA -0.255 55.688 56.100 -0.261 0.000 0.905 77 R CB 0.414 30.587 30.300 -0.211 0.000 1.050 77 R HN 0.592 nan 8.270 nan 0.000 0.456 78 F N 0.580 120.247 119.950 -0.471 0.000 2.664 78 F HA 0.622 5.149 4.527 -0.000 0.000 0.317 78 F C -1.091 174.650 175.800 -0.099 0.000 1.108 78 F CA -1.151 56.642 58.000 -0.346 0.000 0.957 78 F CB 1.297 40.066 39.000 -0.385 0.000 1.365 78 F HN 0.438 nan 8.300 nan 0.000 0.475 79 S N 0.589 116.313 115.700 0.040 0.000 2.607 79 S HA 0.845 5.315 4.470 -0.000 0.000 0.303 79 S C -1.380 173.295 174.600 0.125 0.000 1.086 79 S CA -0.683 57.513 58.200 -0.006 0.000 0.995 79 S CB 1.705 64.979 63.200 0.122 0.000 1.084 79 S HN 0.774 nan 8.310 nan 0.000 0.507 80 V N 2.410 122.327 119.914 0.005 0.000 2.439 80 V HA 0.479 4.599 4.120 -0.000 0.000 0.282 80 V C 0.599 176.828 176.094 0.225 0.000 1.039 80 V CA -0.639 61.584 62.300 -0.130 0.000 0.913 80 V CB 1.384 33.062 31.823 -0.243 0.000 0.983 80 V HN 1.001 nan 8.190 nan 0.000 0.460 81 S N 5.450 121.372 115.700 0.370 0.000 2.423 81 S HA 0.027 4.497 4.470 -0.000 0.000 0.302 81 S C 0.774 175.589 174.600 0.358 0.000 1.143 81 S CA -0.455 57.984 58.200 0.399 0.000 1.080 81 S CB -0.190 63.269 63.200 0.433 0.000 1.081 81 S HN 0.800 nan 8.310 nan 0.000 0.522 82 W N 7.634 128.915 121.300 -0.032 0.000 2.302 82 W HA -0.065 4.595 4.660 -0.000 0.000 0.320 82 W C -1.353 175.088 176.519 -0.130 0.000 1.241 82 W CA 1.387 58.459 57.345 -0.455 0.000 1.264 82 W CB -1.736 27.386 29.460 -0.562 0.000 1.154 82 W HN 0.605 nan 8.180 nan 0.000 0.483 83 P HA -0.118 nan 4.420 nan 0.000 0.239 83 P C 1.278 178.662 177.300 0.141 0.000 1.184 83 P CA 1.399 64.550 63.100 0.086 0.000 0.760 83 P CB -0.310 31.405 31.700 0.024 0.000 0.884 84 R N -0.913 119.717 120.500 0.216 0.000 2.189 84 R HA 0.113 4.453 4.340 -0.000 0.000 0.203 84 R C 1.976 178.398 176.300 0.203 0.000 1.012 84 R CA 0.458 56.685 56.100 0.212 0.000 1.015 84 R CB -0.033 30.464 30.300 0.329 0.000 0.938 84 R HN 0.165 nan 8.270 nan 0.000 0.472 85 I N -0.510 120.197 120.570 0.229 0.000 2.429 85 I HA -0.008 4.162 4.170 -0.000 0.000 0.247 85 I C 0.393 176.366 176.117 -0.240 0.000 1.099 85 I CA 1.138 62.477 61.300 0.065 0.000 1.422 85 I CB -0.271 37.879 38.000 0.251 0.000 1.112 85 I HN -0.102 nan 8.210 nan 0.000 0.430 86 F N 1.522 121.627 119.950 0.258 0.000 2.564 86 F HA 0.389 4.916 4.527 -0.000 0.000 0.368 86 F C -1.746 174.099 175.800 0.076 0.000 1.127 86 F CA -1.976 56.138 58.000 0.190 0.000 1.170 86 F CB 0.687 39.854 39.000 0.279 0.000 1.397 86 F HN -0.156 nan 8.300 nan 0.000 0.493 87 P HA -0.175 nan 4.420 nan 0.000 0.219 87 P C 0.747 178.062 177.300 0.026 0.000 1.144 87 P CA 1.466 64.609 63.100 0.072 0.000 0.806 87 P CB 0.249 31.983 31.700 0.056 0.000 0.771 88 N N -2.898 115.835 118.700 0.056 0.000 2.250 88 N HA 0.102 4.842 4.740 -0.000 0.000 0.190 88 N C 1.533 176.989 175.510 -0.091 0.000 1.116 88 N CA 1.018 54.062 53.050 -0.011 0.000 0.881 88 N CB 0.559 39.061 38.487 0.025 0.000 1.006 88 N HN 0.141 nan 8.380 nan 0.000 0.491 89 G N 1.070 109.831 108.800 -0.066 0.000 2.812 89 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 89 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 89 G C -0.224 174.674 174.900 -0.003 0.000 1.275 89 G CA 0.313 45.274 45.100 -0.233 0.000 0.769 89 G HN 0.406 nan 8.290 nan 0.000 0.527 90 D N 1.339 121.707 120.400 -0.053 0.000 2.414 90 D HA 0.623 5.262 4.640 -0.000 0.000 0.232 90 D C 0.596 176.896 176.300 -0.000 0.000 1.070 90 D CA 1.354 55.313 54.000 -0.068 0.000 0.839 90 D CB 0.719 41.480 40.800 -0.064 0.000 1.079 90 D HN 1.053 nan 8.370 nan 0.000 0.521 91 G N 2.338 111.156 108.800 0.030 0.000 2.452 91 G HA2 0.161 4.121 3.960 -0.000 0.000 0.224 91 G HA3 0.161 4.121 3.960 -0.000 0.000 0.224 91 G C -1.382 173.711 174.900 0.323 0.000 1.208 91 G CA -0.788 44.409 45.100 0.161 0.000 0.946 91 G HN 0.334 nan 8.290 nan 0.000 0.481 92 E N 0.984 121.363 120.200 0.297 0.000 2.227 92 E HA 0.491 4.841 4.350 -0.000 0.000 0.282 92 E C 0.260 177.000 176.600 0.232 0.000 1.015 92 E CA -0.604 55.953 56.400 0.262 0.000 0.823 92 E CB 1.870 31.654 29.700 0.139 0.000 1.081 92 E HN 0.489 nan 8.360 nan 0.000 0.396 93 V N 2.706 122.692 119.914 0.120 0.000 2.763 93 V HA -0.025 4.095 4.120 -0.000 0.000 0.306 93 V C 0.652 176.678 176.094 -0.113 0.000 1.059 93 V CA -0.390 61.764 62.300 -0.243 0.000 1.138 93 V CB 0.061 31.775 31.823 -0.182 0.000 0.940 93 V HN 0.665 nan 8.190 nan 0.000 0.489 94 N N 2.864 121.475 118.700 -0.149 0.000 2.589 94 N HA 0.161 4.901 4.740 -0.000 0.000 0.232 94 N C 0.705 176.230 175.510 0.026 0.000 1.015 94 N CA -0.378 52.660 53.050 -0.020 0.000 0.931 94 N CB 1.444 39.939 38.487 0.013 0.000 1.150 94 N HN 0.688 nan 8.380 nan 0.000 0.512 95 Q N 2.390 122.217 119.800 0.044 0.000 2.181 95 Q HA -0.139 4.200 4.340 -0.000 0.000 0.205 95 Q C 1.121 177.197 176.000 0.127 0.000 0.980 95 Q CA 1.772 57.624 55.803 0.082 0.000 0.862 95 Q CB 0.082 28.857 28.738 0.062 0.000 0.905 95 Q HN 0.727 nan 8.270 nan 0.000 0.429 96 E N -1.503 118.766 120.200 0.115 0.000 2.077 96 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 96 E C 1.726 178.450 176.600 0.206 0.000 0.989 96 E CA 1.169 57.655 56.400 0.145 0.000 0.800 96 E CB -0.502 29.270 29.700 0.120 0.000 0.746 96 E HN 0.564 nan 8.360 nan 0.000 0.452 97 G N 0.504 109.428 108.800 0.208 0.000 2.418 97 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 97 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 97 G C 1.499 176.642 174.900 0.405 0.000 1.158 97 G CA 0.562 45.842 45.100 0.300 0.000 0.771 97 G HN 0.157 nan 8.290 nan 0.000 0.545 98 L N 0.473 121.910 121.223 0.356 0.000 2.083 98 L HA -0.063 4.277 4.340 -0.000 0.000 0.209 98 L C 2.511 179.656 176.870 0.459 0.000 1.083 98 L CA 1.079 56.181 54.840 0.437 0.000 0.752 98 L CB -0.368 41.898 42.059 0.345 0.000 0.899 98 L HN 0.108 nan 8.230 nan 0.000 0.433 99 D N -0.766 119.850 120.400 0.361 0.000 2.123 99 D HA -0.248 4.392 4.640 -0.000 0.000 0.196 99 D C 1.862 178.271 176.300 0.180 0.000 0.992 99 D CA 1.247 55.428 54.000 0.303 0.000 0.833 99 D CB -0.245 40.663 40.800 0.180 0.000 0.954 99 D HN 0.302 nan 8.370 nan 0.000 0.455 100 Y N 0.896 121.175 120.300 -0.034 0.000 2.097 100 Y HA -0.319 4.231 4.550 -0.000 0.000 0.282 100 Y C 1.996 177.634 175.900 -0.437 0.000 1.152 100 Y CA 1.518 59.408 58.100 -0.351 0.000 1.136 100 Y CB -0.860 37.321 38.460 -0.464 0.000 0.975 100 Y HN -0.025 nan 8.280 nan 0.000 0.498 101 Y N -0.656 119.492 120.300 -0.253 0.000 2.333 101 Y HA -0.183 4.367 4.550 -0.000 0.000 0.290 101 Y C 2.512 178.314 175.900 -0.164 0.000 1.144 101 Y CA 1.841 59.711 58.100 -0.384 0.000 1.228 101 Y CB -0.931 37.376 38.460 -0.255 0.000 0.985 101 Y HN 0.342 nan 8.280 nan 0.000 0.542 102 H N -0.954 118.273 119.070 0.262 0.000 2.389 102 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 102 H C 2.220 177.543 175.328 -0.008 0.000 1.081 102 H CA 1.240 57.425 56.048 0.227 0.000 1.345 102 H CB 0.099 29.918 29.762 0.095 0.000 1.393 102 H HN 0.155 nan 8.280 nan 0.000 0.520 103 R N -0.027 120.435 120.500 -0.063 0.000 2.066 103 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 103 R C 2.255 178.381 176.300 -0.290 0.000 1.131 103 R CA 1.351 57.350 56.100 -0.169 0.000 0.955 103 R CB -0.350 29.784 30.300 -0.276 0.000 0.851 103 R HN 0.150 nan 8.270 nan 0.000 0.432 104 V N 0.592 120.138 119.914 -0.613 0.000 2.237 104 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 104 V C 2.408 178.340 176.094 -0.271 0.000 1.046 104 V CA 1.696 63.657 62.300 -0.565 0.000 1.007 104 V CB -0.435 30.873 31.823 -0.858 0.000 0.638 104 V HN 0.109 nan 8.190 nan 0.000 0.445 105 V N 0.428 120.217 119.914 -0.209 0.000 2.332 105 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 105 V C 2.274 178.390 176.094 0.036 0.000 1.055 105 V CA 2.246 64.517 62.300 -0.049 0.000 1.038 105 V CB -0.763 31.118 31.823 0.097 0.000 0.651 105 V HN 0.582 nan 8.190 nan 0.000 0.450 106 D N -0.386 120.050 120.400 0.060 0.000 2.144 106 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 106 D C 1.965 178.290 176.300 0.041 0.000 0.978 106 D CA 0.851 54.891 54.000 0.067 0.000 0.833 106 D CB -0.230 40.614 40.800 0.073 0.000 0.961 106 D HN 0.261 nan 8.370 nan 0.000 0.470 107 L N 0.744 121.984 121.223 0.029 0.000 2.056 107 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 107 L C 2.273 179.154 176.870 0.018 0.000 1.078 107 L CA 1.196 56.056 54.840 0.035 0.000 0.749 107 L CB -0.823 41.280 42.059 0.073 0.000 0.901 107 L HN 0.034 nan 8.230 nan 0.000 0.433 108 L N -0.714 120.511 121.223 0.004 0.000 1.970 108 L HA -0.265 4.075 4.340 -0.000 0.000 0.212 108 L C 2.343 179.237 176.870 0.040 0.000 1.071 108 L CA 1.451 56.303 54.840 0.019 0.000 0.751 108 L CB -0.770 41.313 42.059 0.040 0.000 0.889 108 L HN 0.335 nan 8.230 nan 0.000 0.432 109 N N -0.042 118.686 118.700 0.047 0.000 2.149 109 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 109 N C 1.431 176.965 175.510 0.040 0.000 1.019 109 N CA 1.445 54.525 53.050 0.050 0.000 0.857 109 N CB -0.430 38.090 38.487 0.054 0.000 0.997 109 N HN 0.321 nan 8.380 nan 0.000 0.426 110 D N 0.534 120.954 120.400 0.034 0.000 2.218 110 D HA -0.047 4.593 4.640 -0.000 0.000 0.204 110 D C 0.876 177.190 176.300 0.023 0.000 0.976 110 D CA 0.727 54.744 54.000 0.027 0.000 0.853 110 D CB -0.246 40.569 40.800 0.025 0.000 0.939 110 D HN 0.289 nan 8.370 nan 0.000 0.481 111 N N -0.293 118.420 118.700 0.023 0.000 2.268 111 N HA 0.087 4.827 4.740 -0.000 0.000 0.204 111 N C 0.945 176.471 175.510 0.028 0.000 1.124 111 N CA 0.482 53.543 53.050 0.019 0.000 0.838 111 N CB 1.228 39.720 38.487 0.008 0.000 0.994 111 N HN 0.130 nan 8.380 nan 0.000 0.489 112 G N 1.483 110.305 108.800 0.037 0.000 2.168 112 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.257 112 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.257 112 G C 0.038 174.976 174.900 0.063 0.000 0.997 112 G CA -0.023 45.106 45.100 0.048 0.000 0.708 112 G HN 0.346 nan 8.290 nan 0.000 0.520 113 I N 0.977 121.588 120.570 0.069 0.000 2.312 113 I HA 0.255 4.425 4.170 -0.000 0.000 0.290 113 I C 0.454 176.649 176.117 0.130 0.000 1.008 113 I CA -0.588 60.772 61.300 0.099 0.000 1.226 113 I CB 1.146 39.200 38.000 0.089 0.000 1.371 113 I HN 0.096 nan 8.210 nan 0.000 0.468 114 E N 8.181 128.472 120.200 0.153 0.000 2.265 114 E HA 0.147 4.497 4.350 -0.000 0.000 0.272 114 E C -2.286 174.448 176.600 0.224 0.000 1.067 114 E CA -1.655 54.851 56.400 0.177 0.000 0.900 114 E CB 0.282 30.110 29.700 0.213 0.000 1.017 114 E HN 0.264 nan 8.360 nan 0.000 0.431 115 P HA -0.013 nan 4.420 nan 0.000 0.271 115 P C -1.063 176.320 177.300 0.139 0.000 1.216 115 P CA 0.182 63.444 63.100 0.270 0.000 0.771 115 P CB 0.328 32.156 31.700 0.214 0.000 0.864 116 F N 3.643 123.559 119.950 -0.057 0.000 2.532 116 F HA 0.319 4.846 4.527 -0.000 0.000 0.365 116 F C -0.515 174.970 175.800 -0.525 0.000 1.112 116 F CA -0.827 57.031 58.000 -0.237 0.000 1.082 116 F CB 0.503 39.370 39.000 -0.220 0.000 1.319 116 F HN 0.247 nan 8.300 nan 0.000 0.457 117 C N 4.475 123.435 119.300 -0.567 0.000 2.394 117 C HA 0.572 5.032 4.460 -0.000 0.000 0.362 117 C C 0.316 175.084 174.990 -0.370 0.000 1.268 117 C CA 0.026 58.544 59.018 -0.834 0.000 1.828 117 C CB -0.708 26.481 27.740 -0.918 0.000 2.442 117 C HN 0.833 nan 8.230 nan 0.000 0.549 118 T N 8.284 122.621 114.554 -0.363 0.000 2.781 118 T HA 0.227 4.577 4.350 -0.000 0.000 0.305 118 T C 1.335 176.010 174.700 -0.042 0.000 1.001 118 T CA -0.236 61.816 62.100 -0.080 0.000 0.950 118 T CB 0.869 69.749 68.868 0.020 0.000 0.955 118 T HN 0.637 nan 8.240 nan 0.000 0.471 119 L N 2.088 123.331 121.223 0.035 0.000 2.005 119 L HA 0.036 4.376 4.340 -0.000 0.000 0.207 119 L C 0.579 177.661 176.870 0.353 0.000 1.072 119 L CA 1.243 56.124 54.840 0.068 0.000 0.744 119 L CB -0.108 41.918 42.059 -0.055 0.000 0.895 119 L HN 0.590 nan 8.230 nan 0.000 0.433 120 Y N -0.324 120.067 120.300 0.152 0.000 2.356 120 Y HA 0.259 4.809 4.550 -0.000 0.000 0.334 120 Y C -0.045 176.011 175.900 0.259 0.000 0.958 120 Y CA -0.720 57.534 58.100 0.256 0.000 1.196 120 Y CB 0.315 38.748 38.460 -0.044 0.000 1.137 120 Y HN 0.017 nan 8.280 nan 0.000 0.485 121 H N 7.003 125.953 119.070 -0.200 0.000 2.551 121 H HA 0.134 4.690 4.556 -0.000 0.000 0.238 121 H C -0.692 174.429 175.328 -0.345 0.000 1.345 121 H CA -0.335 55.544 56.048 -0.282 0.000 1.105 121 H CB -0.206 29.439 29.762 -0.195 0.000 1.805 121 H HN 0.991 nan 8.280 nan 0.000 0.553 122 W N -0.174 120.810 121.300 -0.527 0.000 1.628 122 W HA -0.229 4.431 4.660 -0.000 0.000 0.245 122 W C 0.014 176.565 176.519 0.053 0.000 0.995 122 W CA 0.763 57.990 57.345 -0.197 0.000 0.424 122 W CB -2.303 27.095 29.460 -0.103 0.000 2.004 122 W HN 0.500 nan 8.180 nan 0.000 1.271 123 D N 1.211 121.717 120.400 0.176 0.000 2.845 123 D HA 0.399 5.039 4.640 -0.000 0.000 0.235 123 D C 0.281 176.726 176.300 0.242 0.000 1.158 123 D CA -0.266 53.890 54.000 0.260 0.000 0.990 123 D CB -0.494 40.457 40.800 0.250 0.000 1.094 123 D HN 0.089 nan 8.370 nan 0.000 0.486 124 L N 0.871 122.282 121.223 0.312 0.000 2.455 124 L HA 0.280 4.619 4.340 -0.000 0.000 0.272 124 L C -2.403 174.352 176.870 -0.190 0.000 1.174 124 L CA -1.464 53.446 54.840 0.117 0.000 0.869 124 L CB 0.381 42.548 42.059 0.179 0.000 1.130 124 L HN -0.012 nan 8.230 nan 0.000 0.474 125 P HA -0.003 nan 4.420 nan 0.000 0.264 125 P C -0.223 176.912 177.300 -0.276 0.000 1.193 125 P CA 0.074 62.940 63.100 -0.390 0.000 0.763 125 P CB 0.706 32.055 31.700 -0.586 0.000 0.810 126 Q N 4.923 124.628 119.800 -0.159 0.000 2.152 126 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 126 Q C 1.921 177.841 176.000 -0.133 0.000 0.985 126 Q CA 2.477 58.209 55.803 -0.119 0.000 0.863 126 Q CB -1.121 27.580 28.738 -0.062 0.000 0.904 126 Q HN 0.514 nan 8.270 nan 0.000 0.422 127 A N 0.024 122.759 122.820 -0.141 0.000 1.908 127 A HA -0.179 4.140 4.320 -0.000 0.000 0.218 127 A C 2.096 179.584 177.584 -0.159 0.000 1.181 127 A CA 1.656 53.616 52.037 -0.127 0.000 0.627 127 A CB -0.789 18.142 19.000 -0.115 0.000 0.818 127 A HN 0.468 nan 8.150 nan 0.000 0.445 128 L N -1.395 119.686 121.223 -0.237 0.000 2.109 128 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 128 L C 2.812 179.547 176.870 -0.226 0.000 1.086 128 L CA 1.511 56.190 54.840 -0.268 0.000 0.760 128 L CB -0.481 41.322 42.059 -0.427 0.000 0.910 128 L HN 0.447 nan 8.230 nan 0.000 0.437 129 Q N 0.527 120.202 119.800 -0.209 0.000 2.124 129 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 129 Q C 1.679 177.610 176.000 -0.115 0.000 0.977 129 Q CA 1.700 57.410 55.803 -0.156 0.000 0.850 129 Q CB -0.141 28.518 28.738 -0.132 0.000 0.901 129 Q HN 0.369 nan 8.270 nan 0.000 0.429 130 D N -0.388 119.949 120.400 -0.105 0.000 2.182 130 D HA -0.122 4.518 4.640 -0.000 0.000 0.201 130 D C 0.951 177.206 176.300 -0.074 0.000 0.986 130 D CA 1.427 55.380 54.000 -0.078 0.000 0.847 130 D CB -0.206 40.553 40.800 -0.068 0.000 0.942 130 D HN 0.412 nan 8.370 nan 0.000 0.467 131 A N -0.747 122.019 122.820 -0.090 0.000 2.278 131 A HA 0.476 4.796 4.320 -0.000 0.000 0.212 131 A C 1.652 179.192 177.584 -0.074 0.000 1.213 131 A CA 0.938 52.928 52.037 -0.079 0.000 0.840 131 A CB 0.064 19.011 19.000 -0.087 0.000 0.866 131 A HN 0.255 nan 8.150 nan 0.000 0.489 132 G N -2.725 106.028 108.800 -0.078 0.000 2.229 132 G HA2 0.224 4.183 3.960 -0.000 0.000 0.189 132 G HA3 0.224 4.183 3.960 -0.000 0.000 0.189 132 G C 1.462 176.321 174.900 -0.069 0.000 1.000 132 G CA 0.502 45.566 45.100 -0.060 0.000 0.663 132 G HN 2.080 nan 8.290 nan 0.000 0.493 133 G N -0.291 108.431 108.800 -0.131 0.000 2.582 133 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.288 133 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.288 133 G C 0.876 175.670 174.900 -0.176 0.000 1.247 133 G CA 0.986 45.965 45.100 -0.202 0.000 0.972 133 G HN 1.034 nan 8.290 nan 0.000 0.557 134 W N 1.506 122.803 121.300 -0.005 0.000 2.721 134 W HA 0.258 4.918 4.660 -0.000 0.000 0.245 134 W C 2.577 179.175 176.519 0.132 0.000 1.276 134 W CA 0.562 57.925 57.345 0.031 0.000 1.342 134 W CB -0.159 29.270 29.460 -0.052 0.000 1.135 134 W HN 0.698 nan 8.180 nan 0.000 0.654 135 G N -0.389 108.553 108.800 0.237 0.000 2.650 135 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.214 135 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.214 135 G C 0.421 175.488 174.900 0.278 0.000 1.136 135 G CA 0.024 45.254 45.100 0.216 0.000 0.789 135 G HN -0.011 nan 8.290 nan 0.000 0.536 136 N N 0.190 118.975 118.700 0.142 0.000 2.424 136 N HA 0.218 4.958 4.740 -0.000 0.000 0.271 136 N C 1.221 176.664 175.510 -0.112 0.000 0.985 136 N CA -0.587 52.467 53.050 0.007 0.000 0.921 136 N CB 1.086 39.549 38.487 -0.040 0.000 1.149 136 N HN 0.014 nan 8.380 nan 0.000 0.492 137 R N 1.805 122.147 120.500 -0.263 0.000 2.249 137 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 137 R C 1.657 177.879 176.300 -0.129 0.000 1.121 137 R CA 0.772 56.677 56.100 -0.326 0.000 0.997 137 R CB 0.087 30.210 30.300 -0.295 0.000 0.867 137 R HN 0.550 nan 8.270 nan 0.000 0.465 138 R N 0.591 121.034 120.500 -0.094 0.000 2.148 138 R HA -0.084 4.256 4.340 -0.000 0.000 0.227 138 R C 1.160 177.426 176.300 -0.056 0.000 1.103 138 R CA 1.443 57.507 56.100 -0.062 0.000 0.983 138 R CB -0.017 30.247 30.300 -0.061 0.000 0.874 138 R HN 0.088 nan 8.270 nan 0.000 0.451 139 T N 1.178 115.670 114.554 -0.104 0.000 2.915 139 T HA -0.043 4.307 4.350 -0.000 0.000 0.269 139 T C 1.778 176.468 174.700 -0.017 0.000 1.071 139 T CA 1.078 63.068 62.100 -0.183 0.000 1.132 139 T CB -0.053 68.529 68.868 -0.477 0.000 0.878 139 T HN 0.217 nan 8.240 nan 0.000 0.479 140 I N 1.138 121.773 120.570 0.109 0.000 2.179 140 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 140 I C 2.792 179.054 176.117 0.241 0.000 1.088 140 I CA 1.431 62.907 61.300 0.293 0.000 1.357 140 I CB -0.419 37.686 38.000 0.176 0.000 1.051 140 I HN 0.296 nan 8.210 nan 0.000 0.409 141 Q N 0.566 120.434 119.800 0.113 0.000 2.084 141 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 141 Q C 2.490 178.529 176.000 0.065 0.000 0.978 141 Q CA 1.709 57.553 55.803 0.068 0.000 0.844 141 Q CB -0.300 28.449 28.738 0.018 0.000 0.898 141 Q HN 0.588 nan 8.270 nan 0.000 0.426 142 A N 0.552 123.429 122.820 0.096 0.000 1.902 142 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 142 A C 1.857 179.569 177.584 0.215 0.000 1.181 142 A CA 1.145 53.264 52.037 0.137 0.000 0.623 142 A CB -0.738 18.379 19.000 0.196 0.000 0.818 142 A HN 0.429 nan 8.150 nan 0.000 0.443 143 F N 0.694 120.745 119.950 0.167 0.000 2.113 143 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 143 F C 2.252 178.015 175.800 -0.062 0.000 1.103 143 F CA 1.856 59.840 58.000 -0.026 0.000 1.248 143 F CB -0.266 38.901 39.000 0.278 0.000 0.999 143 F HN 0.025 nan 8.300 nan 0.000 0.475 144 V N 0.667 120.593 119.914 0.020 0.000 2.392 144 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 144 V C 2.422 178.374 176.094 -0.235 0.000 1.059 144 V CA 2.264 64.503 62.300 -0.101 0.000 1.051 144 V CB -0.971 30.872 31.823 0.032 0.000 0.658 144 V HN 0.495 nan 8.190 nan 0.000 0.455 145 Q N -0.543 119.145 119.800 -0.187 0.000 2.050 145 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 145 Q C 2.240 178.116 176.000 -0.206 0.000 0.980 145 Q CA 2.225 57.907 55.803 -0.201 0.000 0.840 145 Q CB -0.276 28.297 28.738 -0.275 0.000 0.898 145 Q HN 0.586 nan 8.270 nan 0.000 0.424 146 F N 1.066 120.723 119.950 -0.487 0.000 2.095 146 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 146 F C 2.040 177.487 175.800 -0.589 0.000 1.104 146 F CA 1.654 59.390 58.000 -0.441 0.000 1.232 146 F CB -0.975 37.412 39.000 -1.022 0.000 0.987 146 F HN 0.161 nan 8.300 nan 0.000 0.475 147 A N 0.237 122.359 122.820 -1.163 0.000 1.883 147 A HA -0.224 4.095 4.320 -0.000 0.000 0.217 147 A C 2.188 178.942 177.584 -1.383 0.000 1.186 147 A CA 1.911 53.063 52.037 -1.475 0.000 0.624 147 A CB -1.053 17.212 19.000 -1.225 0.000 0.822 147 A HN 0.578 nan 8.150 nan 0.000 0.444 148 E N -0.886 118.887 120.200 -0.711 0.000 2.058 148 E HA -0.163 4.186 4.350 -0.000 0.000 0.194 148 E C 2.146 178.622 176.600 -0.206 0.000 0.997 148 E CA 1.727 57.930 56.400 -0.329 0.000 0.801 148 E CB -0.413 29.207 29.700 -0.134 0.000 0.746 148 E HN 0.630 nan 8.360 nan 0.000 0.450 149 T N 1.207 115.681 114.554 -0.135 0.000 2.684 149 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 149 T C 1.819 176.535 174.700 0.027 0.000 1.036 149 T CA 1.273 63.395 62.100 0.036 0.000 1.148 149 T CB -0.065 68.944 68.868 0.235 0.000 0.863 149 T HN 0.086 nan 8.240 nan 0.000 0.436 150 M N 0.293 119.808 119.600 -0.142 0.000 2.132 150 M HA 0.065 4.545 4.480 -0.000 0.000 0.263 150 M C 2.032 178.506 176.300 0.289 0.000 1.065 150 M CA 1.258 56.599 55.300 0.068 0.000 1.122 150 M CB -1.341 31.111 32.600 -0.246 0.000 1.365 150 M HN 0.203 nan 8.290 nan 0.000 0.411 151 F N 0.886 120.771 119.950 -0.109 0.000 2.134 151 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 151 F C 2.559 178.367 175.800 0.013 0.000 1.097 151 F CA 1.181 59.044 58.000 -0.227 0.000 1.264 151 F CB -1.192 37.591 39.000 -0.363 0.000 1.001 151 F HN 0.212 nan 8.300 nan 0.000 0.479 152 R N -0.209 120.404 120.500 0.189 0.000 2.075 152 R HA -0.073 4.266 4.340 -0.000 0.000 0.226 152 R C 2.070 178.458 176.300 0.147 0.000 1.114 152 R CA 0.958 57.128 56.100 0.117 0.000 0.972 152 R CB -0.354 29.976 30.300 0.050 0.000 0.869 152 R HN 0.136 nan 8.270 nan 0.000 0.437 153 E N 0.255 120.548 120.200 0.154 0.000 2.077 153 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 153 E C 0.978 177.496 176.600 -0.138 0.000 0.989 153 E CA 1.242 57.651 56.400 0.014 0.000 0.800 153 E CB 0.071 29.765 29.700 -0.009 0.000 0.746 153 E HN 0.275 nan 8.360 nan 0.000 0.452 154 F N -0.235 119.907 119.950 0.321 0.000 2.684 154 F HA 0.137 4.663 4.527 -0.000 0.000 0.298 154 F C 1.691 177.718 175.800 0.378 0.000 1.120 154 F CA -0.339 57.858 58.000 0.329 0.000 1.332 154 F CB -0.287 38.881 39.000 0.281 0.000 0.986 154 F HN 0.131 nan 8.300 nan 0.000 0.524 155 H N 0.669 119.936 119.070 0.329 0.000 2.275 155 H HA -0.250 4.306 4.556 -0.000 0.000 0.287 155 H C 2.043 177.495 175.328 0.206 0.000 1.097 155 H CA 1.935 58.122 56.048 0.230 0.000 1.169 155 H CB -0.245 29.565 29.762 0.080 0.000 1.349 155 H HN 0.383 nan 8.280 nan 0.000 0.501 156 G N -0.947 107.730 108.800 -0.206 0.000 3.284 156 G HA2 0.060 4.020 3.960 -0.000 0.000 0.236 156 G HA3 0.060 4.020 3.960 -0.000 0.000 0.236 156 G C 1.227 176.100 174.900 -0.046 0.000 1.158 156 G CA -0.220 44.720 45.100 -0.265 0.000 0.774 156 G HN 0.407 nan 8.290 nan 0.000 0.545 157 K N -0.468 119.979 120.400 0.078 0.000 2.348 157 K HA 0.327 4.647 4.320 -0.000 0.000 0.194 157 K C 0.213 176.845 176.600 0.052 0.000 1.052 157 K CA 0.303 56.656 56.287 0.111 0.000 1.004 157 K CB 0.838 33.485 32.500 0.246 0.000 0.873 157 K HN 0.239 nan 8.250 nan 0.000 0.523 158 I N 1.489 122.059 120.570 0.000 0.000 2.465 158 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 158 I C 0.332 176.289 176.117 -0.267 0.000 1.014 158 I CA -0.526 60.606 61.300 -0.280 0.000 1.093 158 I CB 2.042 39.572 38.000 -0.784 0.000 1.267 158 I HN -0.036 nan 8.210 nan 0.000 0.431 159 Q N 3.764 123.329 119.800 -0.391 0.000 2.189 159 Q HA 0.263 4.603 4.340 -0.000 0.000 0.223 159 Q C -0.386 175.142 176.000 -0.788 0.000 0.828 159 Q CA 0.333 55.874 55.803 -0.437 0.000 0.967 159 Q CB 1.031 29.477 28.738 -0.486 0.000 1.139 159 Q HN 0.558 nan 8.270 nan 0.000 0.497 160 H N -0.965 117.733 119.070 -0.621 0.000 2.744 160 H HA 0.318 4.874 4.556 -0.000 0.000 0.339 160 H C -1.148 173.637 175.328 -0.905 0.000 1.004 160 H CA -0.455 55.055 56.048 -0.896 0.000 1.257 160 H CB 0.701 29.418 29.762 -1.742 0.000 1.552 160 H HN -0.032 nan 8.280 nan 0.000 0.522 161 W N 3.007 124.042 121.300 -0.441 0.000 2.915 161 W HA 0.592 5.252 4.660 -0.000 0.000 0.337 161 W C -0.861 175.548 176.519 -0.184 0.000 1.102 161 W CA -0.620 56.561 57.345 -0.274 0.000 1.224 161 W CB 1.669 30.986 29.460 -0.240 0.000 1.416 161 W HN 0.256 nan 8.180 nan 0.000 0.503 162 L N 2.326 123.654 121.223 0.176 0.000 2.385 162 L HA 0.396 4.736 4.340 -0.000 0.000 0.273 162 L C 1.240 178.203 176.870 0.156 0.000 0.990 162 L CA -0.617 54.322 54.840 0.164 0.000 0.821 162 L CB 2.322 44.487 42.059 0.175 0.000 1.279 162 L HN 0.716 nan 8.230 nan 0.000 0.412 163 T N -0.368 114.294 114.554 0.179 0.000 2.668 163 T HA 0.081 4.431 4.350 -0.000 0.000 0.258 163 T C 0.401 174.981 174.700 -0.201 0.000 1.051 163 T CA 0.980 63.144 62.100 0.108 0.000 1.155 163 T CB -0.095 68.983 68.868 0.350 0.000 0.864 163 T HN 0.128 nan 8.240 nan 0.000 0.413 164 F N 1.640 121.671 119.950 0.135 0.000 2.546 164 F HA 0.506 5.033 4.527 -0.000 0.000 0.320 164 F C 0.175 176.010 175.800 0.058 0.000 1.076 164 F CA -1.483 56.570 58.000 0.090 0.000 0.928 164 F CB 1.565 40.496 39.000 -0.115 0.000 1.189 164 F HN 0.173 nan 8.300 nan 0.000 0.465 165 N N 2.414 121.255 118.700 0.234 0.000 2.417 165 N HA 0.156 4.895 4.740 -0.000 0.000 0.274 165 N C -1.136 174.503 175.510 0.216 0.000 0.987 165 N CA -0.115 52.966 53.050 0.053 0.000 0.912 165 N CB 0.901 39.154 38.487 -0.391 0.000 1.177 165 N HN 0.806 nan 8.380 nan 0.000 0.490 166 E N 1.664 121.961 120.200 0.161 0.000 2.291 166 E HA -0.149 4.201 4.350 -0.000 0.000 0.181 166 E C -2.012 174.587 176.600 -0.001 0.000 1.480 166 E CA -0.228 56.277 56.400 0.175 0.000 0.674 166 E CB -0.638 29.278 29.700 0.361 0.000 1.108 166 E HN 0.601 nan 8.360 nan 0.000 0.357 167 P HA -0.196 nan 4.420 nan 0.000 0.218 167 P C 1.163 178.111 177.300 -0.587 0.000 1.148 167 P CA 1.221 63.878 63.100 -0.739 0.000 0.822 167 P CB 0.004 30.769 31.700 -1.559 0.000 0.784 168 W N -0.283 120.775 121.300 -0.403 0.000 2.355 168 W HA -0.237 4.423 4.660 -0.000 0.000 0.309 168 W C 2.107 178.561 176.519 -0.108 0.000 1.206 168 W CA 1.445 58.803 57.345 0.021 0.000 1.284 168 W CB -1.010 28.344 29.460 -0.177 0.000 1.145 168 W HN -0.074 nan 8.180 nan 0.000 0.502 169 C N 0.154 119.412 119.300 -0.071 0.000 2.429 169 C HA -0.173 4.287 4.460 -0.000 0.000 0.277 169 C C 2.686 177.283 174.990 -0.656 0.000 1.262 169 C CA 1.221 60.005 59.018 -0.389 0.000 1.733 169 C CB -1.478 26.057 27.740 -0.342 0.000 2.010 169 C HN 0.354 nan 8.230 nan 0.000 0.483 170 I N 1.211 121.410 120.570 -0.618 0.000 2.208 170 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 170 I C 2.619 178.435 176.117 -0.501 0.000 1.097 170 I CA 1.807 62.778 61.300 -0.550 0.000 1.363 170 I CB -0.473 37.308 38.000 -0.365 0.000 1.051 170 I HN 0.338 nan 8.210 nan 0.000 0.413 171 A N 0.521 123.009 122.820 -0.553 0.000 1.864 171 A HA 0.005 4.325 4.320 -0.000 0.000 0.213 171 A C 1.956 179.007 177.584 -0.888 0.000 1.266 171 A CA 0.818 52.440 52.037 -0.692 0.000 0.612 171 A CB -0.933 17.628 19.000 -0.732 0.000 0.940 171 A HN 0.231 nan 8.150 nan 0.000 0.463 172 F N -0.524 119.005 119.950 -0.702 0.000 2.149 172 F HA 0.016 4.543 4.527 -0.000 0.000 0.294 172 F C 2.038 177.322 175.800 -0.860 0.000 1.095 172 F CA 1.065 58.554 58.000 -0.851 0.000 1.276 172 F CB -0.610 37.785 39.000 -1.008 0.000 1.023 172 F HN 0.216 nan 8.300 nan 0.000 0.480 173 L N -0.510 120.163 121.223 -0.917 0.000 2.141 173 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 173 L C 2.141 178.730 176.870 -0.469 0.000 1.094 173 L CA 1.684 56.128 54.840 -0.660 0.000 0.763 173 L CB -0.792 40.872 42.059 -0.657 0.000 0.908 173 L HN -0.009 nan 8.230 nan 0.000 0.437 174 S N -0.715 114.688 115.700 -0.495 0.000 2.439 174 S HA 0.087 4.557 4.470 -0.000 0.000 0.224 174 S C 1.455 175.830 174.600 -0.376 0.000 1.029 174 S CA 0.694 58.641 58.200 -0.422 0.000 0.946 174 S CB -0.120 62.818 63.200 -0.436 0.000 0.797 174 S HN 0.538 nan 8.310 nan 0.000 0.504 175 N N -0.148 118.309 118.700 -0.404 0.000 2.227 175 N HA 0.247 4.987 4.740 -0.000 0.000 0.196 175 N C 1.153 176.450 175.510 -0.355 0.000 1.142 175 N CA 0.247 53.084 53.050 -0.354 0.000 0.887 175 N CB 0.509 38.778 38.487 -0.363 0.000 1.022 175 N HN 0.273 nan 8.380 nan 0.000 0.500 176 M N 0.135 119.494 119.600 -0.401 0.000 2.838 176 M HA 0.287 4.767 4.480 -0.000 0.000 0.251 176 M C 1.110 177.216 176.300 -0.324 0.000 1.393 176 M CA 1.126 56.173 55.300 -0.422 0.000 1.196 176 M CB 0.105 32.344 32.600 -0.603 0.000 1.276 176 M HN -0.116 nan 8.290 nan 0.000 0.541 177 L N -0.509 120.550 121.223 -0.274 0.000 2.529 177 L HA 0.384 4.723 4.340 -0.000 0.000 0.223 177 L C 1.341 178.150 176.870 -0.103 0.000 1.113 177 L CA 0.483 55.235 54.840 -0.146 0.000 0.861 177 L CB -0.574 41.434 42.059 -0.084 0.000 1.012 177 L HN 0.599 nan 8.230 nan 0.000 0.461 178 G N 0.320 109.032 108.800 -0.147 0.000 2.180 178 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.263 178 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.263 178 G C 0.826 175.734 174.900 0.013 0.000 0.989 178 G CA 0.611 45.661 45.100 -0.083 0.000 0.692 178 G HN 0.200 nan 8.290 nan 0.000 0.526 179 V N -0.698 119.207 119.914 -0.016 0.000 2.488 179 V HA 0.099 4.219 4.120 -0.000 0.000 0.246 179 V C 1.369 177.622 176.094 0.266 0.000 1.046 179 V CA 1.753 64.131 62.300 0.131 0.000 1.053 179 V CB -0.254 31.589 31.823 0.033 0.000 0.679 179 V HN 0.659 nan 8.190 nan 0.000 0.458 180 H N -1.464 117.455 119.070 -0.252 0.000 2.651 180 H HA 0.653 5.209 4.556 -0.000 0.000 0.353 180 H C 0.200 174.727 175.328 -1.335 0.000 1.178 180 H CA -0.648 55.072 56.048 -0.546 0.000 1.224 180 H CB 1.589 31.191 29.762 -0.265 0.000 1.702 180 H HN 0.356 nan 8.280 nan 0.000 0.550 181 A N 2.293 123.900 122.820 -2.023 0.000 2.531 181 A HA 0.035 4.355 4.320 -0.000 0.000 0.236 181 A C -1.599 175.501 177.584 -0.806 0.000 1.062 181 A CA -0.914 50.073 52.037 -1.751 0.000 0.760 181 A CB -0.141 17.750 19.000 -1.849 0.000 0.995 181 A HN 0.600 nan 8.150 nan 0.000 0.501 182 P HA 0.072 nan 4.420 nan 0.000 0.249 182 P C 0.783 177.861 177.300 -0.369 0.000 1.241 182 P CA 0.975 63.811 63.100 -0.439 0.000 0.781 182 P CB -0.128 31.434 31.700 -0.230 0.000 1.088 183 G N 0.164 108.671 108.800 -0.489 0.000 2.246 183 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.273 183 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.273 183 G C -0.127 174.710 174.900 -0.104 0.000 1.055 183 G CA -0.187 44.792 45.100 -0.200 0.000 0.851 183 G HN 0.303 nan 8.290 nan 0.000 0.500 184 L N -0.452 120.669 121.223 -0.170 0.000 2.431 184 L HA 0.793 5.133 4.340 -0.000 0.000 0.260 184 L C 1.049 177.821 176.870 -0.164 0.000 1.098 184 L CA -0.175 54.578 54.840 -0.144 0.000 0.800 184 L CB 1.683 43.647 42.059 -0.158 0.000 1.210 184 L HN 0.353 nan 8.230 nan 0.000 0.465 185 T N -1.767 112.699 114.554 -0.148 0.000 3.418 185 T HA 0.304 4.654 4.350 -0.000 0.000 0.315 185 T C -0.608 173.988 174.700 -0.173 0.000 1.447 185 T CA -0.683 61.318 62.100 -0.164 0.000 1.641 185 T CB -0.244 68.557 68.868 -0.112 0.000 0.904 185 T HN 0.521 nan 8.240 nan 0.000 0.640 186 N N 2.346 120.916 118.700 -0.217 0.000 2.519 186 N HA 0.233 4.973 4.740 -0.000 0.000 0.291 186 N C 0.501 175.847 175.510 -0.274 0.000 1.107 186 N CA -0.596 52.330 53.050 -0.206 0.000 0.904 186 N CB 2.205 40.593 38.487 -0.164 0.000 1.500 186 N HN 0.374 nan 8.380 nan 0.000 0.510 187 L N 2.395 123.445 121.223 -0.287 0.000 2.012 187 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 187 L C 2.103 178.767 176.870 -0.343 0.000 1.073 187 L CA 1.885 56.510 54.840 -0.359 0.000 0.748 187 L CB 0.004 41.882 42.059 -0.302 0.000 0.891 187 L HN 0.659 nan 8.230 nan 0.000 0.431 188 Q N -0.184 119.467 119.800 -0.248 0.000 2.061 188 Q HA -0.218 4.122 4.340 -0.000 0.000 0.204 188 Q C 2.100 177.965 176.000 -0.226 0.000 0.984 188 Q CA 2.914 58.590 55.803 -0.210 0.000 0.846 188 Q CB -0.487 28.166 28.738 -0.142 0.000 0.902 188 Q HN 0.649 nan 8.270 nan 0.000 0.421 189 T N -2.360 112.062 114.554 -0.220 0.000 2.867 189 T HA -0.002 4.348 4.350 -0.000 0.000 0.268 189 T C 1.799 176.319 174.700 -0.299 0.000 1.057 189 T CA 1.283 63.256 62.100 -0.212 0.000 1.136 189 T CB -0.509 68.257 68.868 -0.170 0.000 0.874 189 T HN 0.310 nan 8.240 nan 0.000 0.466 190 A N 1.490 124.063 122.820 -0.411 0.000 1.898 190 A HA 0.160 4.480 4.320 -0.000 0.000 0.216 190 A C 2.409 179.575 177.584 -0.697 0.000 1.181 190 A CA 1.357 53.009 52.037 -0.641 0.000 0.620 190 A CB -0.778 17.750 19.000 -0.787 0.000 0.819 190 A HN 0.606 nan 8.150 nan 0.000 0.442 191 I N -0.199 120.065 120.570 -0.510 0.000 2.315 191 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 191 I C 1.789 177.797 176.117 -0.181 0.000 1.117 191 I CA 1.307 62.438 61.300 -0.282 0.000 1.404 191 I CB -0.428 37.441 38.000 -0.217 0.000 1.071 191 I HN 0.250 nan 8.210 nan 0.000 0.419 192 D N 0.586 120.831 120.400 -0.259 0.000 2.097 192 D HA -0.136 4.504 4.640 -0.000 0.000 0.195 192 D C 2.379 178.416 176.300 -0.438 0.000 0.989 192 D CA 1.142 54.923 54.000 -0.364 0.000 0.827 192 D CB -0.386 40.253 40.800 -0.267 0.000 0.966 192 D HN 0.108 nan 8.370 nan 0.000 0.456 193 V N 1.076 120.826 119.914 -0.273 0.000 2.287 193 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 193 V C 2.555 178.495 176.094 -0.256 0.000 1.053 193 V CA 2.138 64.322 62.300 -0.194 0.000 1.027 193 V CB -1.082 30.607 31.823 -0.225 0.000 0.646 193 V HN 0.262 nan 8.190 nan 0.000 0.447 194 G N -1.248 107.435 108.800 -0.195 0.000 2.422 194 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.218 194 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.218 194 G C 1.474 176.455 174.900 0.135 0.000 1.146 194 G CA 1.310 46.468 45.100 0.096 0.000 0.769 194 G HN 0.648 nan 8.290 nan 0.000 0.547 195 H N -0.116 118.947 119.070 -0.011 0.000 2.363 195 H HA 0.023 4.579 4.556 -0.000 0.000 0.301 195 H C 2.307 177.658 175.328 0.038 0.000 1.074 195 H CA 1.799 57.866 56.048 0.031 0.000 1.354 195 H CB -0.348 29.403 29.762 -0.020 0.000 1.397 195 H HN 0.593 nan 8.280 nan 0.000 0.516 196 H N -0.863 118.163 119.070 -0.074 0.000 2.389 196 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 196 H C 2.136 177.317 175.328 -0.244 0.000 1.081 196 H CA 0.921 56.920 56.048 -0.081 0.000 1.345 196 H CB 0.150 30.003 29.762 0.151 0.000 1.393 196 H HN 0.381 nan 8.280 nan 0.000 0.520 197 L N -0.118 120.815 121.223 -0.484 0.000 2.141 197 L HA -0.062 4.277 4.340 -0.000 0.000 0.209 197 L C 1.827 178.225 176.870 -0.788 0.000 1.094 197 L CA 1.407 55.533 54.840 -1.190 0.000 0.763 197 L CB -0.802 40.157 42.059 -1.834 0.000 0.908 197 L HN 0.183 nan 8.230 nan 0.000 0.437 198 L N -0.745 120.228 121.223 -0.417 0.000 2.093 198 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 198 L C 2.553 179.351 176.870 -0.120 0.000 1.085 198 L CA 0.863 55.571 54.840 -0.220 0.000 0.755 198 L CB -0.445 41.523 42.059 -0.150 0.000 0.904 198 L HN 0.200 nan 8.230 nan 0.000 0.435 199 V N -0.077 119.729 119.914 -0.179 0.000 2.358 199 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 199 V C 2.746 178.858 176.094 0.030 0.000 1.047 199 V CA 1.697 63.945 62.300 -0.087 0.000 1.035 199 V CB -0.893 30.866 31.823 -0.106 0.000 0.658 199 V HN 0.467 nan 8.190 nan 0.000 0.452 200 A N -0.311 122.549 122.820 0.068 0.000 1.908 200 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 200 A C 2.270 180.033 177.584 0.298 0.000 1.181 200 A CA 2.157 54.343 52.037 0.248 0.000 0.627 200 A CB -0.962 18.224 19.000 0.310 0.000 0.818 200 A HN 0.742 nan 8.150 nan 0.000 0.445 201 H N -0.209 118.954 119.070 0.155 0.000 2.319 201 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 201 H C 2.257 177.656 175.328 0.117 0.000 1.092 201 H CA 2.087 58.264 56.048 0.215 0.000 1.302 201 H CB -0.631 29.194 29.762 0.105 0.000 1.373 201 H HN 0.374 nan 8.280 nan 0.000 0.497 202 G N 1.305 110.051 108.800 -0.089 0.000 2.440 202 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 202 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 202 G C 2.147 176.989 174.900 -0.098 0.000 1.154 202 G CA 0.833 45.845 45.100 -0.146 0.000 0.767 202 G HN 0.384 nan 8.290 nan 0.000 0.552 203 L N 0.732 121.953 121.223 -0.003 0.000 2.046 203 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 203 L C 3.202 180.102 176.870 0.050 0.000 1.077 203 L CA 1.264 56.123 54.840 0.033 0.000 0.747 203 L CB -0.400 41.704 42.059 0.075 0.000 0.896 203 L HN 0.183 nan 8.230 nan 0.000 0.432 204 S N -0.513 115.241 115.700 0.091 0.000 2.382 204 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 204 S C 2.025 176.707 174.600 0.136 0.000 1.027 204 S CA 1.120 59.410 58.200 0.150 0.000 0.991 204 S CB -0.200 63.140 63.200 0.234 0.000 0.823 204 S HN 0.171 nan 8.310 nan 0.000 0.469 205 V N 1.931 121.803 119.914 -0.070 0.000 2.358 205 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 205 V C 2.586 178.666 176.094 -0.024 0.000 1.047 205 V CA 1.455 63.674 62.300 -0.134 0.000 1.035 205 V CB -0.572 31.084 31.823 -0.278 0.000 0.658 205 V HN 0.365 nan 8.190 nan 0.000 0.452 206 R N -0.097 120.389 120.500 -0.023 0.000 2.080 206 R HA -0.140 4.200 4.340 -0.000 0.000 0.236 206 R C 2.592 178.900 176.300 0.013 0.000 1.137 206 R CA 1.427 57.523 56.100 -0.007 0.000 0.943 206 R CB -0.425 29.871 30.300 -0.007 0.000 0.846 206 R HN 0.368 nan 8.270 nan 0.000 0.431 207 R N 0.090 120.622 120.500 0.053 0.000 2.103 207 R HA -0.160 4.180 4.340 -0.000 0.000 0.242 207 R C 2.096 178.411 176.300 0.026 0.000 1.142 207 R CA 1.206 57.346 56.100 0.068 0.000 0.960 207 R CB -1.088 29.294 30.300 0.137 0.000 0.858 207 R HN 0.262 nan 8.270 nan 0.000 0.439 208 F N 2.082 121.906 119.950 -0.209 0.000 2.095 208 F HA -0.228 4.298 4.527 -0.000 0.000 0.298 208 F C 2.310 177.883 175.800 -0.379 0.000 1.104 208 F CA 1.631 59.254 58.000 -0.628 0.000 1.232 208 F CB 0.054 38.523 39.000 -0.886 0.000 0.987 208 F HN -0.126 nan 8.300 nan 0.000 0.475 209 R N 0.655 121.109 120.500 -0.076 0.000 2.073 209 R HA -0.095 4.245 4.340 -0.000 0.000 0.229 209 R C 2.103 178.316 176.300 -0.145 0.000 1.120 209 R CA 1.657 57.695 56.100 -0.103 0.000 0.967 209 R CB -1.053 29.238 30.300 -0.016 0.000 0.862 209 R HN 0.448 nan 8.270 nan 0.000 0.436 210 E N 0.757 120.893 120.200 -0.107 0.000 2.077 210 E HA -0.093 4.257 4.350 -0.000 0.000 0.193 210 E C 1.944 178.462 176.600 -0.137 0.000 0.989 210 E CA 0.827 57.170 56.400 -0.096 0.000 0.800 210 E CB -0.112 29.554 29.700 -0.057 0.000 0.746 210 E HN 0.194 nan 8.360 nan 0.000 0.452 211 L N -0.223 120.891 121.223 -0.182 0.000 2.478 211 L HA 0.061 4.401 4.340 -0.000 0.000 0.223 211 L C 1.309 177.992 176.870 -0.312 0.000 1.140 211 L CA 0.382 55.090 54.840 -0.221 0.000 0.842 211 L CB -0.280 41.656 42.059 -0.204 0.000 0.953 211 L HN 0.305 nan 8.230 nan 0.000 0.452 212 G N 0.628 109.227 108.800 -0.335 0.000 2.221 212 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.265 212 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.265 212 G C 0.325 174.991 174.900 -0.390 0.000 1.041 212 G CA 0.395 45.303 45.100 -0.319 0.000 0.807 212 G HN 0.299 nan 8.290 nan 0.000 0.502 213 T N 0.992 115.139 114.554 -0.678 0.000 2.903 213 T HA 0.403 4.753 4.350 -0.000 0.000 0.314 213 T C 1.117 175.534 174.700 -0.471 0.000 1.078 213 T CA 0.544 62.280 62.100 -0.606 0.000 1.114 213 T CB 1.009 69.120 68.868 -1.261 0.000 0.987 213 T HN 0.401 nan 8.240 nan 0.000 0.548 214 S N 1.472 117.154 115.700 -0.030 0.000 2.576 214 S HA 0.532 5.002 4.470 -0.000 0.000 0.276 214 S C 1.079 175.803 174.600 0.207 0.000 1.339 214 S CA 0.238 58.427 58.200 -0.019 0.000 1.039 214 S CB 0.386 63.507 63.200 -0.132 0.000 0.902 214 S HN 1.240 nan 8.310 nan 0.000 0.516 215 G N 2.214 111.090 108.800 0.126 0.000 2.568 215 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.222 215 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.222 215 G C -0.856 174.201 174.900 0.262 0.000 1.321 215 G CA -0.092 45.092 45.100 0.140 0.000 0.893 215 G HN 0.907 nan 8.290 nan 0.000 0.569 216 Q N -1.032 118.841 119.800 0.122 0.000 2.351 216 Q HA 0.854 5.194 4.340 -0.000 0.000 0.273 216 Q C -0.542 175.370 176.000 -0.147 0.000 1.077 216 Q CA -1.131 54.694 55.803 0.036 0.000 0.843 216 Q CB 2.872 31.633 28.738 0.039 0.000 1.367 216 Q HN 1.204 nan 8.270 nan 0.000 0.449 217 I N 0.011 120.397 120.570 -0.307 0.000 2.722 217 I HA 0.771 4.941 4.170 -0.000 0.000 0.295 217 I C -1.089 174.948 176.117 -0.135 0.000 1.161 217 I CA -0.486 60.570 61.300 -0.407 0.000 1.032 217 I CB 2.177 39.513 38.000 -1.107 0.000 1.244 217 I HN 0.928 nan 8.210 nan 0.000 0.421 218 G N 6.230 115.031 108.800 0.001 0.000 2.815 218 G HA2 0.582 4.542 3.960 -0.000 0.000 0.305 218 G HA3 0.582 4.542 3.960 -0.000 0.000 0.305 218 G C -2.098 172.913 174.900 0.185 0.000 1.277 218 G CA -0.573 44.601 45.100 0.124 0.000 0.795 218 G HN 0.664 nan 8.290 nan 0.000 0.528 219 I N -0.668 119.994 120.570 0.154 0.000 2.828 219 I HA 0.710 4.880 4.170 -0.000 0.000 0.302 219 I C -0.721 175.469 176.117 0.121 0.000 1.101 219 I CA -1.408 59.959 61.300 0.113 0.000 1.031 219 I CB 2.305 40.244 38.000 -0.101 0.000 1.231 219 I HN 0.725 nan 8.210 nan 0.000 0.427 220 A N 7.961 130.853 122.820 0.119 0.000 2.802 220 A HA 0.599 4.919 4.320 -0.000 0.000 0.344 220 A C -2.742 174.908 177.584 0.110 0.000 1.215 220 A CA -1.474 50.636 52.037 0.122 0.000 0.821 220 A CB -0.153 18.914 19.000 0.112 0.000 1.099 220 A HN 0.397 nan 8.150 nan 0.000 0.479 221 P HA 0.137 nan 4.420 nan 0.000 0.275 221 P C -0.775 176.643 177.300 0.196 0.000 1.228 221 P CA -0.295 62.886 63.100 0.135 0.000 0.786 221 P CB 0.976 32.785 31.700 0.182 0.000 0.927 222 N N 1.610 120.452 118.700 0.238 0.000 2.514 222 N HA 0.156 4.896 4.740 -0.000 0.000 0.277 222 N C -0.562 175.130 175.510 0.302 0.000 1.126 222 N CA -0.457 52.757 53.050 0.272 0.000 0.978 222 N CB 0.509 39.180 38.487 0.307 0.000 1.106 222 N HN 0.105 nan 8.380 nan 0.000 0.461 223 V N 0.843 120.898 119.914 0.234 0.000 2.472 223 V HA 0.364 4.484 4.120 -0.000 0.000 0.290 223 V C 0.121 176.235 176.094 0.033 0.000 1.037 223 V CA -0.495 61.929 62.300 0.207 0.000 0.908 223 V CB 1.417 33.399 31.823 0.264 0.000 0.985 223 V HN 0.914 nan 8.190 nan 0.000 0.454 224 S N 5.843 121.479 115.700 -0.106 0.000 2.578 224 S HA 0.685 5.155 4.470 -0.000 0.000 0.301 224 S C -1.401 173.239 174.600 0.066 0.000 1.091 224 S CA -0.580 57.414 58.200 -0.344 0.000 1.032 224 S CB 1.241 63.909 63.200 -0.887 0.000 1.064 224 S HN 0.779 nan 8.310 nan 0.000 0.508 225 W N 3.231 124.419 121.300 -0.186 0.000 3.216 225 W HA 0.577 5.237 4.660 -0.000 0.000 0.335 225 W C -1.555 174.898 176.519 -0.110 0.000 1.077 225 W CA -0.663 56.615 57.345 -0.112 0.000 1.252 225 W CB 1.511 30.991 29.460 0.033 0.000 1.312 225 W HN 0.904 nan 8.180 nan 0.000 0.446 226 A N 4.308 126.643 122.820 -0.808 0.000 2.393 226 A HA 0.783 5.103 4.320 -0.000 0.000 0.306 226 A C -2.007 175.175 177.584 -0.670 0.000 1.050 226 A CA -0.512 51.195 52.037 -0.549 0.000 0.724 226 A CB 2.160 20.921 19.000 -0.398 0.000 1.248 226 A HN 0.284 nan 8.150 nan 0.000 0.424 227 V N 4.073 123.775 119.914 -0.354 0.000 2.555 227 V HA 0.573 4.693 4.120 -0.000 0.000 0.302 227 V C -2.207 173.811 176.094 -0.127 0.000 1.038 227 V CA -1.816 60.343 62.300 -0.234 0.000 0.887 227 V CB 2.422 34.193 31.823 -0.086 0.000 0.991 227 V HN 0.860 nan 8.190 nan 0.000 0.434 228 P HA 0.079 nan 4.420 nan 0.000 0.275 228 P C -0.137 177.179 177.300 0.027 0.000 1.227 228 P CA 0.020 63.099 63.100 -0.034 0.000 0.781 228 P CB 1.007 32.677 31.700 -0.051 0.000 0.906 229 Y N 3.159 123.434 120.300 -0.043 0.000 2.133 229 Y HA -0.145 4.404 4.550 -0.000 0.000 0.287 229 Y C 1.478 177.368 175.900 -0.016 0.000 1.134 229 Y CA 2.042 60.128 58.100 -0.024 0.000 1.133 229 Y CB -0.164 38.286 38.460 -0.017 0.000 0.987 229 Y HN 0.474 nan 8.280 nan 0.000 0.502 230 S N -1.749 113.988 115.700 0.063 0.000 2.747 230 S HA 0.259 4.729 4.470 -0.000 0.000 0.300 230 S C 0.775 175.363 174.600 -0.020 0.000 1.121 230 S CA -0.108 58.081 58.200 -0.018 0.000 0.995 230 S CB 1.178 64.418 63.200 0.067 0.000 1.113 230 S HN 0.332 nan 8.310 nan 0.000 0.547 231 T N -1.048 113.488 114.554 -0.030 0.000 3.219 231 T HA 0.202 4.552 4.350 -0.000 0.000 0.249 231 T C 0.849 175.536 174.700 -0.021 0.000 1.099 231 T CA 0.095 62.177 62.100 -0.030 0.000 0.988 231 T CB -1.129 67.719 68.868 -0.034 0.000 0.999 231 T HN 0.836 nan 8.240 nan 0.000 0.550 232 S N 0.536 116.234 115.700 -0.004 0.000 2.579 232 S HA 0.218 4.688 4.470 -0.000 0.000 0.275 232 S C 1.089 175.673 174.600 -0.027 0.000 1.345 232 S CA -0.508 57.690 58.200 -0.005 0.000 1.031 232 S CB 1.305 64.519 63.200 0.023 0.000 0.892 232 S HN 0.170 nan 8.310 nan 0.000 0.529 233 E N 1.245 121.419 120.200 -0.042 0.000 2.110 233 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 233 E C 2.115 178.660 176.600 -0.092 0.000 0.988 233 E CA 1.883 58.242 56.400 -0.068 0.000 0.804 233 E CB -0.270 29.388 29.700 -0.069 0.000 0.745 233 E HN 0.942 nan 8.360 nan 0.000 0.458 234 E N -0.160 119.983 120.200 -0.096 0.000 2.106 234 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 234 E C 1.201 177.772 176.600 -0.050 0.000 0.984 234 E CA 1.385 57.690 56.400 -0.158 0.000 0.806 234 E CB -0.233 29.323 29.700 -0.240 0.000 0.750 234 E HN 0.112 nan 8.360 nan 0.000 0.458 235 D N 1.263 121.674 120.400 0.019 0.000 2.144 235 D HA -0.121 4.519 4.640 -0.000 0.000 0.200 235 D C 1.788 178.065 176.300 -0.038 0.000 0.978 235 D CA 1.100 55.124 54.000 0.040 0.000 0.833 235 D CB -0.137 40.699 40.800 0.060 0.000 0.961 235 D HN 0.222 nan 8.370 nan 0.000 0.470 236 K N 0.566 120.927 120.400 -0.066 0.000 2.057 236 K HA -0.085 4.234 4.320 -0.000 0.000 0.207 236 K C 1.946 178.461 176.600 -0.141 0.000 1.049 236 K CA 1.240 57.463 56.287 -0.106 0.000 0.931 236 K CB -0.005 32.436 32.500 -0.097 0.000 0.714 236 K HN 0.032 nan 8.250 nan 0.000 0.440 237 A N 1.056 123.792 122.820 -0.139 0.000 1.898 237 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 237 A C 2.334 179.819 177.584 -0.165 0.000 1.181 237 A CA 1.719 53.657 52.037 -0.164 0.000 0.620 237 A CB -0.800 18.101 19.000 -0.165 0.000 0.819 237 A HN 0.475 nan 8.150 nan 0.000 0.442 238 A N -0.915 121.826 122.820 -0.130 0.000 1.940 238 A HA -0.206 4.113 4.320 -0.000 0.000 0.219 238 A C 2.278 179.754 177.584 -0.180 0.000 1.176 238 A CA 1.817 53.777 52.037 -0.127 0.000 0.631 238 A CB -1.259 17.746 19.000 0.008 0.000 0.814 238 A HN 0.613 nan 8.150 nan 0.000 0.446 239 C N -1.241 117.951 119.300 -0.181 0.000 2.450 239 C HA 0.177 4.637 4.460 -0.000 0.000 0.279 239 C C 3.281 178.112 174.990 -0.264 0.000 1.335 239 C CA 0.456 59.322 59.018 -0.253 0.000 1.749 239 C CB -1.279 26.286 27.740 -0.292 0.000 1.963 239 C HN 0.710 nan 8.230 nan 0.000 0.501 240 A N 0.851 123.553 122.820 -0.196 0.000 1.902 240 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 240 A C 2.260 179.888 177.584 0.073 0.000 1.181 240 A CA 1.286 53.260 52.037 -0.106 0.000 0.623 240 A CB -0.488 18.387 19.000 -0.208 0.000 0.818 240 A HN 0.644 nan 8.150 nan 0.000 0.443 241 R N -0.978 119.515 120.500 -0.012 0.000 2.073 241 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 241 R C 2.321 178.467 176.300 -0.256 0.000 1.134 241 R CA 1.866 57.837 56.100 -0.215 0.000 0.952 241 R CB -0.885 29.080 30.300 -0.558 0.000 0.850 241 R HN 0.520 nan 8.270 nan 0.000 0.433 242 T N 1.485 115.885 114.554 -0.256 0.000 2.684 242 T HA -0.117 4.232 4.350 -0.000 0.000 0.267 242 T C 1.950 176.529 174.700 -0.203 0.000 1.036 242 T CA 1.324 63.275 62.100 -0.250 0.000 1.148 242 T CB -0.159 68.545 68.868 -0.273 0.000 0.863 242 T HN 0.143 nan 8.240 nan 0.000 0.436 243 I N 0.846 121.292 120.570 -0.206 0.000 2.163 243 I HA -0.151 4.019 4.170 -0.000 0.000 0.240 243 I C 2.724 178.874 176.117 0.054 0.000 1.081 243 I CA 1.014 62.218 61.300 -0.159 0.000 1.353 243 I CB -0.371 37.431 38.000 -0.330 0.000 1.054 243 I HN 0.159 nan 8.210 nan 0.000 0.407 244 S N 0.769 116.548 115.700 0.130 0.000 2.399 244 S HA -0.163 4.307 4.470 -0.000 0.000 0.231 244 S C 1.887 176.637 174.600 0.249 0.000 1.022 244 S CA 1.140 59.508 58.200 0.279 0.000 0.983 244 S CB -0.360 63.088 63.200 0.413 0.000 0.803 244 S HN 0.265 nan 8.310 nan 0.000 0.480 245 L N 0.929 122.202 121.223 0.084 0.000 2.141 245 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 245 L C 1.877 178.983 176.870 0.393 0.000 1.094 245 L CA 1.842 56.719 54.840 0.062 0.000 0.763 245 L CB -0.587 41.357 42.059 -0.192 0.000 0.908 245 L HN 0.248 nan 8.230 nan 0.000 0.437 246 H N -1.719 117.451 119.070 0.166 0.000 2.333 246 H HA -0.036 4.520 4.556 -0.000 0.000 0.302 246 H C 2.292 177.913 175.328 0.488 0.000 1.075 246 H CA 1.752 57.935 56.048 0.225 0.000 1.348 246 H CB 0.124 29.801 29.762 -0.143 0.000 1.393 246 H HN 0.528 nan 8.280 nan 0.000 0.509 247 S N -0.796 115.226 115.700 0.538 0.000 2.738 247 S HA -0.037 4.433 4.470 -0.000 0.000 0.216 247 S C 1.691 176.594 174.600 0.505 0.000 0.968 247 S CA 0.289 58.800 58.200 0.518 0.000 0.879 247 S CB -0.063 63.415 63.200 0.464 0.000 0.837 247 S HN 0.230 nan 8.310 nan 0.000 0.622 248 D N 0.590 121.290 120.400 0.499 0.000 2.190 248 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 248 D C 1.375 177.864 176.300 0.314 0.000 0.992 248 D CA 1.053 55.327 54.000 0.456 0.000 0.854 248 D CB -0.340 40.751 40.800 0.484 0.000 0.936 248 D HN 0.516 nan 8.370 nan 0.000 0.462 249 W N 0.251 121.619 121.300 0.113 0.000 2.350 249 W HA -0.154 4.506 4.660 -0.000 0.000 0.289 249 W C 1.726 178.057 176.519 -0.313 0.000 1.215 249 W CA 1.046 58.338 57.345 -0.089 0.000 1.236 249 W CB -0.366 28.957 29.460 -0.228 0.000 1.130 249 W HN -0.059 nan 8.180 nan 0.000 0.541 250 F N -2.089 118.002 119.950 0.236 0.000 2.559 250 F HA 0.131 4.658 4.527 -0.000 0.000 0.286 250 F C 1.928 177.670 175.800 -0.098 0.000 1.108 250 F CA 0.555 58.569 58.000 0.024 0.000 1.436 250 F CB -0.824 38.232 39.000 0.093 0.000 1.130 250 F HN -0.322 nan 8.300 nan 0.000 0.584 251 L N -0.341 120.951 121.223 0.114 0.000 2.270 251 L HA -0.067 4.273 4.340 -0.000 0.000 0.210 251 L C 2.420 179.163 176.870 -0.211 0.000 1.104 251 L CA 0.891 55.676 54.840 -0.091 0.000 0.804 251 L CB -0.474 41.454 42.059 -0.218 0.000 0.937 251 L HN 0.202 nan 8.230 nan 0.000 0.450 252 Q N 0.486 120.254 119.800 -0.053 0.000 2.079 252 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 252 Q C -0.556 175.382 176.000 -0.102 0.000 0.974 252 Q CA 1.441 57.268 55.803 0.040 0.000 0.840 252 Q CB -0.408 28.407 28.738 0.128 0.000 0.898 252 Q HN 0.282 nan 8.270 nan 0.000 0.430 253 P HA -0.135 nan 4.420 nan 0.000 0.216 253 P C 0.902 178.069 177.300 -0.222 0.000 1.153 253 P CA 1.186 64.069 63.100 -0.362 0.000 0.848 253 P CB 0.003 31.306 31.700 -0.662 0.000 0.787 254 I N -2.616 117.819 120.570 -0.226 0.000 2.179 254 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 254 I C 1.963 177.885 176.117 -0.325 0.000 1.088 254 I CA 1.749 62.888 61.300 -0.268 0.000 1.357 254 I CB -0.487 37.301 38.000 -0.352 0.000 1.051 254 I HN -0.032 nan 8.210 nan 0.000 0.409 255 Y N -0.037 120.169 120.300 -0.157 0.000 2.476 255 Y HA 0.023 4.573 4.550 -0.000 0.000 0.283 255 Y C 2.055 177.960 175.900 0.008 0.000 1.109 255 Y CA 0.535 58.587 58.100 -0.079 0.000 1.246 255 Y CB 0.185 38.560 38.460 -0.141 0.000 1.068 255 Y HN 0.151 nan 8.280 nan 0.000 0.552 256 Q N -1.278 118.605 119.800 0.138 0.000 2.164 256 Q HA 0.270 4.610 4.340 -0.000 0.000 0.226 256 Q C 1.068 177.093 176.000 0.041 0.000 0.813 256 Q CA 0.395 56.268 55.803 0.117 0.000 0.978 256 Q CB 1.413 30.253 28.738 0.169 0.000 1.149 256 Q HN 0.418 nan 8.270 nan 0.000 0.489 257 G N 1.832 110.623 108.800 -0.014 0.000 2.160 257 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.251 257 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.251 257 G C 0.040 174.911 174.900 -0.049 0.000 1.008 257 G CA 0.522 45.599 45.100 -0.038 0.000 0.724 257 G HN 0.465 nan 8.290 nan 0.000 0.514 258 S N -1.793 113.858 115.700 -0.083 0.000 2.565 258 S HA 0.693 5.162 4.470 -0.000 0.000 0.269 258 S C -0.784 173.732 174.600 -0.141 0.000 1.153 258 S CA -1.173 56.990 58.200 -0.062 0.000 0.835 258 S CB 1.576 64.793 63.200 0.028 0.000 1.122 258 S HN 0.559 nan 8.310 nan 0.000 0.462 259 Y N 0.898 121.112 120.300 -0.144 0.000 2.307 259 Y HA 0.460 5.010 4.550 -0.000 0.000 0.324 259 Y C -2.331 173.523 175.900 -0.076 0.000 1.238 259 Y CA -1.803 56.128 58.100 -0.282 0.000 1.280 259 Y CB 0.635 38.833 38.460 -0.436 0.000 1.248 259 Y HN 0.423 nan 8.280 nan 0.000 0.508 260 P HA -0.045 nan 4.420 nan 0.000 0.260 260 P C 0.106 177.549 177.300 0.239 0.000 1.207 260 P CA 0.320 63.578 63.100 0.264 0.000 0.780 260 P CB 0.722 32.616 31.700 0.323 0.000 0.789 261 Q N 4.621 124.570 119.800 0.248 0.000 2.112 261 Q HA -0.216 4.124 4.340 -0.000 0.000 0.206 261 Q C 1.479 177.607 176.000 0.214 0.000 0.987 261 Q CA 2.111 58.036 55.803 0.203 0.000 0.858 261 Q CB -0.961 27.879 28.738 0.171 0.000 0.905 261 Q HN 0.556 nan 8.270 nan 0.000 0.420 262 F N -1.340 118.650 119.950 0.066 0.000 2.216 262 F HA -0.048 4.479 4.527 -0.000 0.000 0.300 262 F C 1.479 177.290 175.800 0.019 0.000 1.085 262 F CA 0.973 58.995 58.000 0.037 0.000 1.326 262 F CB -0.679 38.319 39.000 -0.004 0.000 1.027 262 F HN 0.081 nan 8.300 nan 0.000 0.497 263 L N -0.259 120.552 121.223 -0.687 0.000 2.270 263 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 263 L C 2.467 179.142 176.870 -0.324 0.000 1.104 263 L CA 0.242 54.626 54.840 -0.761 0.000 0.804 263 L CB -0.333 41.258 42.059 -0.779 0.000 0.937 263 L HN 0.080 nan 8.230 nan 0.000 0.450 264 V N -0.041 119.888 119.914 0.025 0.000 2.343 264 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 264 V C 2.024 178.178 176.094 0.100 0.000 1.051 264 V CA 1.900 64.291 62.300 0.152 0.000 1.036 264 V CB -0.424 31.484 31.823 0.141 0.000 0.654 264 V HN 0.439 nan 8.190 nan 0.000 0.451 265 D N -1.101 119.344 120.400 0.075 0.000 2.117 265 D HA -0.202 4.437 4.640 -0.000 0.000 0.197 265 D C 1.803 178.148 176.300 0.074 0.000 0.987 265 D CA 1.167 55.216 54.000 0.082 0.000 0.829 265 D CB -0.359 40.507 40.800 0.109 0.000 0.961 265 D HN 0.606 nan 8.370 nan 0.000 0.460 266 W N 0.852 122.045 121.300 -0.178 0.000 2.333 266 W HA -0.263 4.397 4.660 -0.000 0.000 0.316 266 W C 1.633 178.102 176.519 -0.085 0.000 1.215 266 W CA 1.008 58.221 57.345 -0.219 0.000 1.278 266 W CB -0.444 28.727 29.460 -0.480 0.000 1.154 266 W HN -0.082 nan 8.180 nan 0.000 0.486 267 F N 0.998 121.014 119.950 0.109 0.000 2.234 267 F HA -0.076 4.450 4.527 -0.000 0.000 0.299 267 F C 2.744 178.516 175.800 -0.047 0.000 1.087 267 F CA 1.442 59.452 58.000 0.017 0.000 1.340 267 F CB -1.723 37.309 39.000 0.053 0.000 1.031 267 F HN -0.093 nan 8.300 nan 0.000 0.500 268 A N 0.087 122.997 122.820 0.149 0.000 1.933 268 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 268 A C 2.176 179.755 177.584 -0.008 0.000 1.175 268 A CA 1.561 53.635 52.037 0.060 0.000 0.628 268 A CB -0.553 18.476 19.000 0.049 0.000 0.814 268 A HN 0.264 nan 8.150 nan 0.000 0.444 269 E N -0.012 120.147 120.200 -0.067 0.000 2.209 269 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 269 E C 1.533 178.048 176.600 -0.142 0.000 0.993 269 E CA 1.222 57.538 56.400 -0.140 0.000 0.819 269 E CB -0.295 29.239 29.700 -0.277 0.000 0.745 269 E HN 0.807 nan 8.360 nan 0.000 0.477 270 Q N -0.783 118.948 119.800 -0.115 0.000 2.246 270 Q HA 0.205 4.545 4.340 -0.000 0.000 0.202 270 Q C 0.627 176.602 176.000 -0.040 0.000 0.883 270 Q CA 0.346 56.102 55.803 -0.078 0.000 0.952 270 Q CB 0.762 29.476 28.738 -0.040 0.000 1.078 270 Q HN 0.357 nan 8.270 nan 0.000 0.493 271 G N 0.193 108.975 108.800 -0.031 0.000 2.143 271 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.248 271 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.248 271 G C -0.012 174.872 174.900 -0.027 0.000 0.991 271 G CA 0.153 45.237 45.100 -0.028 0.000 0.689 271 G HN 0.485 nan 8.290 nan 0.000 0.522 272 A N -0.243 122.573 122.820 -0.008 0.000 2.350 272 A HA 0.999 5.318 4.320 -0.000 0.000 0.324 272 A C 0.231 177.821 177.584 0.010 0.000 1.118 272 A CA 0.503 52.521 52.037 -0.032 0.000 0.783 272 A CB 1.554 20.494 19.000 -0.100 0.000 1.236 272 A HN 1.705 nan 8.150 nan 0.000 0.457 273 T N -1.153 113.387 114.554 -0.023 0.000 2.909 273 T HA 0.596 4.946 4.350 -0.000 0.000 0.299 273 T C -0.537 174.121 174.700 -0.070 0.000 1.073 273 T CA -0.676 61.414 62.100 -0.017 0.000 0.999 273 T CB 1.022 69.877 68.868 -0.021 0.000 1.098 273 T HN 0.649 nan 8.240 nan 0.000 0.477 274 V N 3.847 123.694 119.914 -0.111 0.000 2.521 274 V HA 0.300 4.420 4.120 -0.000 0.000 0.286 274 V C -1.525 174.417 176.094 -0.254 0.000 1.034 274 V CA -1.408 60.746 62.300 -0.244 0.000 1.045 274 V CB 0.379 31.910 31.823 -0.487 0.000 0.974 274 V HN 0.838 nan 8.190 nan 0.000 0.480 275 P HA 0.263 nan 4.420 nan 0.000 0.226 275 P C -0.256 176.924 177.300 -0.200 0.000 1.783 275 P CA -0.023 62.996 63.100 -0.135 0.000 0.980 275 P CB -0.135 31.566 31.700 0.001 0.000 1.967 276 I N 1.290 121.701 120.570 -0.265 0.000 2.396 276 I HA 0.122 4.292 4.170 -0.000 0.000 0.289 276 I C 1.011 177.148 176.117 0.034 0.000 1.056 276 I CA -0.145 61.063 61.300 -0.154 0.000 1.365 276 I CB 0.435 38.372 38.000 -0.105 0.000 1.407 276 I HN 0.086 nan 8.210 nan 0.000 0.509 277 Q N 4.278 124.159 119.800 0.135 0.000 2.205 277 Q HA 0.255 4.595 4.340 -0.000 0.000 0.249 277 Q C -0.886 175.169 176.000 0.092 0.000 0.948 277 Q CA -1.080 54.784 55.803 0.102 0.000 0.895 277 Q CB 1.465 30.271 28.738 0.114 0.000 1.249 277 Q HN 0.448 nan 8.270 nan 0.000 0.458 278 D N 0.332 120.770 120.400 0.063 0.000 2.488 278 D HA 0.119 4.759 4.640 -0.000 0.000 0.238 278 D C 1.009 177.342 176.300 0.056 0.000 1.138 278 D CA 1.501 55.533 54.000 0.052 0.000 0.873 278 D CB 0.492 41.314 40.800 0.037 0.000 1.183 278 D HN 0.820 nan 8.370 nan 0.000 0.458 279 G N 2.609 111.440 108.800 0.051 0.000 2.189 279 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.267 279 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.267 279 G C 1.014 175.947 174.900 0.054 0.000 0.975 279 G CA 0.517 45.644 45.100 0.044 0.000 0.644 279 G HN 0.494 nan 8.290 nan 0.000 0.537 280 D N 0.136 120.590 120.400 0.089 0.000 2.084 280 D HA -0.050 4.590 4.640 -0.000 0.000 0.194 280 D C 2.700 179.048 176.300 0.080 0.000 0.990 280 D CA 1.437 55.505 54.000 0.113 0.000 0.826 280 D CB -0.174 40.785 40.800 0.264 0.000 0.971 280 D HN 0.349 nan 8.370 nan 0.000 0.453 281 M N 0.773 120.426 119.600 0.089 0.000 2.202 281 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 281 M C 1.337 177.638 176.300 0.002 0.000 1.063 281 M CA 1.129 56.450 55.300 0.035 0.000 1.097 281 M CB -0.852 31.768 32.600 0.033 0.000 1.382 281 M HN -0.023 nan 8.290 nan 0.000 0.413 282 D N 0.327 120.735 120.400 0.013 0.000 2.149 282 D HA -0.007 4.633 4.640 -0.000 0.000 0.201 282 D C 2.211 178.508 176.300 -0.006 0.000 0.972 282 D CA 0.962 54.964 54.000 0.003 0.000 0.835 282 D CB -0.104 40.702 40.800 0.010 0.000 0.966 282 D HN 0.354 nan 8.370 nan 0.000 0.476 283 I N 0.702 121.272 120.570 -0.000 0.000 2.252 283 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 283 I C 2.299 178.404 176.117 -0.019 0.000 1.102 283 I CA 0.722 62.017 61.300 -0.008 0.000 1.385 283 I CB -0.082 37.919 38.000 0.001 0.000 1.064 283 I HN -0.067 nan 8.210 nan 0.000 0.414 284 I N 0.632 121.188 120.570 -0.023 0.000 2.361 284 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 284 I C 2.293 178.387 176.117 -0.038 0.000 1.133 284 I CA 1.371 62.656 61.300 -0.026 0.000 1.413 284 I CB -0.722 37.229 38.000 -0.082 0.000 1.073 284 I HN 0.260 nan 8.210 nan 0.000 0.424 285 G N 0.440 109.207 108.800 -0.055 0.000 2.882 285 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.206 285 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.206 285 G C 0.472 175.329 174.900 -0.071 0.000 1.155 285 G CA -0.190 44.866 45.100 -0.073 0.000 0.800 285 G HN 0.241 nan 8.290 nan 0.000 0.524 286 E N 1.614 121.779 120.200 -0.058 0.000 2.585 286 E HA 0.147 4.497 4.350 -0.000 0.000 0.252 286 E C -2.067 174.485 176.600 -0.081 0.000 0.981 286 E CA -1.589 54.773 56.400 -0.064 0.000 0.943 286 E CB 0.353 30.003 29.700 -0.083 0.000 0.923 286 E HN 0.053 nan 8.360 nan 0.000 0.486 287 P HA 0.006 nan 4.420 nan 0.000 0.262 287 P C -0.731 176.534 177.300 -0.059 0.000 1.182 287 P CA 0.516 63.580 63.100 -0.061 0.000 0.761 287 P CB 0.146 31.836 31.700 -0.016 0.000 0.795 288 I N -0.758 119.771 120.570 -0.068 0.000 2.693 288 I HA 0.449 4.619 4.170 -0.000 0.000 0.303 288 I C 0.390 176.535 176.117 0.048 0.000 1.025 288 I CA -0.799 60.489 61.300 -0.021 0.000 1.086 288 I CB 2.083 40.088 38.000 0.007 0.000 1.268 288 I HN 0.043 nan 8.210 nan 0.000 0.440 289 D N 3.516 123.947 120.400 0.052 0.000 2.234 289 D HA 0.084 4.724 4.640 -0.000 0.000 0.205 289 D C 0.295 176.697 176.300 0.171 0.000 0.962 289 D CA 1.675 55.734 54.000 0.098 0.000 0.855 289 D CB 0.167 41.010 40.800 0.070 0.000 0.951 289 D HN 0.643 nan 8.370 nan 0.000 0.500 290 M N -1.090 118.630 119.600 0.201 0.000 3.196 290 M HA 0.377 4.857 4.480 -0.000 0.000 0.279 290 M C -1.631 174.837 176.300 0.280 0.000 1.173 290 M CA -1.289 54.181 55.300 0.283 0.000 0.820 290 M CB 1.606 34.455 32.600 0.415 0.000 1.621 290 M HN -0.132 nan 8.290 nan 0.000 0.521 291 I N -1.512 119.244 120.570 0.311 0.000 2.865 291 I HA 1.037 5.207 4.170 -0.000 0.000 0.302 291 I C -0.408 175.885 176.117 0.293 0.000 1.140 291 I CA -0.961 60.500 61.300 0.267 0.000 1.021 291 I CB 2.414 40.559 38.000 0.242 0.000 1.233 291 I HN 0.961 nan 8.210 nan 0.000 0.427 292 G N 4.646 113.587 108.800 0.234 0.000 2.389 292 G HA2 0.670 4.630 3.960 -0.000 0.000 0.328 292 G HA3 0.670 4.630 3.960 -0.000 0.000 0.328 292 G C -0.909 174.093 174.900 0.169 0.000 1.133 292 G CA -0.530 44.689 45.100 0.199 0.000 0.891 292 G HN 0.424 nan 8.290 nan 0.000 0.485 293 I N 1.735 122.396 120.570 0.153 0.000 2.466 293 I HA 0.300 4.470 4.170 -0.000 0.000 0.289 293 I C -1.059 175.142 176.117 0.140 0.000 1.026 293 I CA -1.354 60.041 61.300 0.157 0.000 1.078 293 I CB 1.773 39.864 38.000 0.152 0.000 1.249 293 I HN 0.290 nan 8.210 nan 0.000 0.429 294 N N 6.521 125.314 118.700 0.156 0.000 2.444 294 N HA 0.328 5.068 4.740 -0.000 0.000 0.262 294 N C -1.174 174.425 175.510 0.148 0.000 0.974 294 N CA -0.257 52.865 53.050 0.121 0.000 0.933 294 N CB 1.339 39.926 38.487 0.167 0.000 1.137 294 N HN 0.434 nan 8.380 nan 0.000 0.498 295 Y N 1.989 122.219 120.300 -0.116 0.000 2.442 295 Y HA 0.389 4.939 4.550 -0.000 0.000 0.344 295 Y C -0.709 175.034 175.900 -0.260 0.000 0.976 295 Y CA -0.514 57.551 58.100 -0.059 0.000 1.040 295 Y CB 0.999 39.487 38.460 0.047 0.000 1.228 295 Y HN 0.538 nan 8.280 nan 0.000 0.451 296 Y N 1.476 121.375 120.300 -0.668 0.000 2.731 296 Y HA 0.355 4.905 4.550 -0.000 0.000 0.269 296 Y C 0.804 176.517 175.900 -0.310 0.000 1.156 296 Y CA 0.378 58.334 58.100 -0.241 0.000 1.191 296 Y CB 0.881 39.310 38.460 -0.052 0.000 1.382 296 Y HN 0.511 nan 8.280 nan 0.000 0.477 297 S N -0.390 115.015 115.700 -0.492 0.000 2.720 297 S HA 0.731 5.201 4.470 -0.000 0.000 0.287 297 S C -1.544 172.980 174.600 -0.127 0.000 1.168 297 S CA -0.610 57.494 58.200 -0.159 0.000 0.832 297 S CB 1.547 64.703 63.200 -0.073 0.000 1.166 297 S HN 0.116 nan 8.310 nan 0.000 0.493 298 M N 2.056 121.722 119.600 0.110 0.000 2.531 298 M HA 0.569 5.048 4.480 -0.000 0.000 0.286 298 M C -1.488 174.867 176.300 0.093 0.000 1.232 298 M CA -0.367 55.056 55.300 0.205 0.000 0.877 298 M CB 2.059 34.882 32.600 0.372 0.000 1.726 298 M HN 0.871 nan 8.290 nan 0.000 0.463 299 S N 1.609 117.326 115.700 0.029 0.000 2.661 299 S HA 0.837 5.307 4.470 -0.000 0.000 0.285 299 S C -1.490 173.094 174.600 -0.028 0.000 1.138 299 S CA -0.762 57.433 58.200 -0.009 0.000 0.855 299 S CB 2.065 65.226 63.200 -0.065 0.000 1.136 299 S HN 0.493 nan 8.310 nan 0.000 0.484 300 V N 2.490 122.403 119.914 -0.001 0.000 2.378 300 V HA 0.552 4.672 4.120 -0.000 0.000 0.288 300 V C -0.865 175.231 176.094 0.003 0.000 1.016 300 V CA -0.581 61.730 62.300 0.020 0.000 0.840 300 V CB 0.867 32.752 31.823 0.103 0.000 0.994 300 V HN 0.887 nan 8.190 nan 0.000 0.431 301 N N 3.514 122.197 118.700 -0.029 0.000 2.402 301 N HA 0.833 5.573 4.740 -0.000 0.000 0.294 301 N C -0.564 174.946 175.510 -0.000 0.000 1.203 301 N CA -0.953 52.069 53.050 -0.046 0.000 0.838 301 N CB 1.920 40.346 38.487 -0.101 0.000 1.306 301 N HN 0.792 nan 8.380 nan 0.000 0.510 302 R N -0.659 119.829 120.500 -0.019 0.000 2.774 302 R HA 0.498 4.838 4.340 -0.000 0.000 0.272 302 R C -1.366 174.956 176.300 0.036 0.000 1.000 302 R CA -0.810 55.306 56.100 0.027 0.000 0.906 302 R CB 0.708 31.005 30.300 -0.004 0.000 1.227 302 R HN 0.363 nan 8.270 nan 0.000 0.468 303 F N 2.640 122.567 119.950 -0.039 0.000 2.538 303 F HA 0.358 4.885 4.527 -0.000 0.000 0.371 303 F C -0.715 175.076 175.800 -0.015 0.000 1.087 303 F CA 0.081 58.062 58.000 -0.031 0.000 1.250 303 F CB 0.751 39.744 39.000 -0.012 0.000 1.110 303 F HN 0.705 nan 8.300 nan 0.000 0.570 304 N N 7.808 125.979 118.700 -0.882 0.000 2.572 304 N HA 0.260 5.000 4.740 -0.000 0.000 0.287 304 N C -2.371 172.716 175.510 -0.705 0.000 1.136 304 N CA -1.883 50.696 53.050 -0.785 0.000 0.900 304 N CB 2.100 40.384 38.487 -0.338 0.000 1.484 304 N HN 0.260 nan 8.380 nan 0.000 0.526 305 P HA -0.094 nan 4.420 nan 0.000 0.221 305 P C 0.197 177.447 177.300 -0.084 0.000 1.145 305 P CA 1.233 64.194 63.100 -0.232 0.000 0.795 305 P CB 0.599 32.240 31.700 -0.098 0.000 0.775 306 E N -0.500 119.629 120.200 -0.119 0.000 2.474 306 E HA 0.158 4.508 4.350 -0.000 0.000 0.195 306 E C 1.116 177.698 176.600 -0.029 0.000 1.039 306 E CA -0.002 56.368 56.400 -0.049 0.000 0.881 306 E CB -0.068 29.600 29.700 -0.054 0.000 0.970 306 E HN 0.175 nan 8.360 nan 0.000 0.486 307 A N 1.466 124.252 122.820 -0.056 0.000 3.074 307 A HA 0.494 4.814 4.320 -0.000 0.000 0.251 307 A C 0.957 178.562 177.584 0.035 0.000 1.695 307 A CA 0.546 52.566 52.037 -0.028 0.000 1.343 307 A CB -1.002 17.951 19.000 -0.079 0.000 1.078 307 A HN 0.168 nan 8.150 nan 0.000 0.644 308 G N -0.125 108.729 108.800 0.090 0.000 2.782 308 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.228 308 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.228 308 G C 0.343 175.403 174.900 0.267 0.000 1.372 308 G CA 0.085 45.296 45.100 0.186 0.000 0.862 308 G HN 1.547 nan 8.290 nan 0.000 0.547 309 F N -1.084 118.958 119.950 0.154 0.000 2.333 309 F HA 0.281 4.808 4.527 -0.000 0.000 0.300 309 F C 2.028 178.104 175.800 0.460 0.000 1.083 309 F CA 1.679 59.828 58.000 0.248 0.000 1.395 309 F CB -0.321 38.799 39.000 0.200 0.000 1.056 309 F HN 0.264 nan 8.300 nan 0.000 0.529 310 L N 0.077 121.198 121.223 -0.169 0.000 2.640 310 L HA 0.174 4.514 4.340 -0.000 0.000 0.230 310 L C 0.584 177.424 176.870 -0.049 0.000 1.123 310 L CA 0.049 54.727 54.840 -0.271 0.000 0.900 310 L CB -0.647 41.035 42.059 -0.627 0.000 1.146 310 L HN 0.127 nan 8.230 nan 0.000 0.484 311 Q N 0.632 120.511 119.800 0.132 0.000 2.435 311 Q HA -0.213 4.127 4.340 -0.000 0.000 0.312 311 Q C 0.102 176.119 176.000 0.027 0.000 1.333 311 Q CA 0.548 56.430 55.803 0.132 0.000 0.883 311 Q CB -1.349 27.642 28.738 0.421 0.000 1.170 311 Q HN 0.292 nan 8.270 nan 0.000 0.443 312 S N 0.086 115.749 115.700 -0.061 0.000 2.756 312 S HA 0.355 4.825 4.470 -0.000 0.000 0.303 312 S C -0.921 173.625 174.600 -0.090 0.000 1.135 312 S CA -0.711 57.438 58.200 -0.085 0.000 1.066 312 S CB 1.426 64.536 63.200 -0.151 0.000 1.008 312 S HN 0.349 nan 8.310 nan 0.000 0.482 313 E N 3.412 123.557 120.200 -0.092 0.000 2.197 313 E HA 0.252 4.602 4.350 -0.000 0.000 0.281 313 E C -0.535 176.014 176.600 -0.085 0.000 0.995 313 E CA -0.448 55.898 56.400 -0.090 0.000 0.808 313 E CB 0.913 30.545 29.700 -0.113 0.000 1.093 313 E HN 0.715 nan 8.360 nan 0.000 0.394 314 E N 5.164 125.322 120.200 -0.070 0.000 2.229 314 E HA 0.168 4.518 4.350 -0.000 0.000 0.283 314 E C -0.417 176.147 176.600 -0.059 0.000 1.030 314 E CA -0.739 55.625 56.400 -0.060 0.000 0.836 314 E CB 0.675 30.347 29.700 -0.048 0.000 1.068 314 E HN 0.422 nan 8.360 nan 0.000 0.401 315 I N 3.979 124.514 120.570 -0.058 0.000 2.396 315 I HA 0.093 4.262 4.170 -0.000 0.000 0.292 315 I C 0.456 176.565 176.117 -0.012 0.000 0.999 315 I CA -0.289 60.966 61.300 -0.076 0.000 1.310 315 I CB 0.807 38.736 38.000 -0.120 0.000 1.404 315 I HN 0.633 nan 8.210 nan 0.000 0.496 316 N N 6.199 124.892 118.700 -0.010 0.000 2.415 316 N HA 0.101 4.841 4.740 -0.000 0.000 0.250 316 N C 0.744 176.277 175.510 0.040 0.000 1.127 316 N CA -0.506 52.558 53.050 0.024 0.000 0.945 316 N CB 0.581 39.080 38.487 0.020 0.000 1.196 316 N HN 0.419 nan 8.380 nan 0.000 0.499 317 M N 2.328 121.966 119.600 0.064 0.000 2.659 317 M HA 0.100 4.580 4.480 -0.000 0.000 0.243 317 M C 1.467 177.811 176.300 0.072 0.000 1.111 317 M CA 0.369 55.719 55.300 0.084 0.000 1.070 317 M CB -0.936 31.722 32.600 0.098 0.000 1.525 317 M HN 0.823 nan 8.290 nan 0.000 0.517 318 G N 0.858 109.695 108.800 0.062 0.000 2.179 318 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.260 318 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.260 318 G C 0.270 175.206 174.900 0.061 0.000 0.977 318 G CA -0.182 44.952 45.100 0.056 0.000 0.641 318 G HN 0.430 nan 8.290 nan 0.000 0.533 319 L N 0.997 122.264 121.223 0.072 0.000 2.461 319 L HA 0.264 4.604 4.340 -0.000 0.000 0.272 319 L C -1.299 175.622 176.870 0.084 0.000 1.197 319 L CA -1.361 53.527 54.840 0.080 0.000 0.836 319 L CB -0.019 42.098 42.059 0.098 0.000 1.105 319 L HN -0.032 nan 8.230 nan 0.000 0.477 320 P HA 0.094 nan 4.420 nan 0.000 0.269 320 P C -0.816 176.548 177.300 0.106 0.000 1.209 320 P CA -0.178 62.969 63.100 0.080 0.000 0.776 320 P CB 0.863 32.607 31.700 0.074 0.000 0.876 321 V N -0.986 118.981 119.914 0.089 0.000 3.046 321 V HA 0.752 4.872 4.120 -0.000 0.000 0.316 321 V C 0.238 176.365 176.094 0.054 0.000 1.104 321 V CA -0.790 61.572 62.300 0.104 0.000 1.006 321 V CB 1.331 33.211 31.823 0.094 0.000 1.058 321 V HN 0.651 nan 8.190 nan 0.000 0.440 322 T N -1.366 113.208 114.554 0.034 0.000 2.732 322 T HA 0.226 4.576 4.350 -0.000 0.000 0.287 322 T C 0.547 175.148 174.700 -0.165 0.000 0.993 322 T CA 0.236 62.282 62.100 -0.090 0.000 0.966 322 T CB 0.366 69.119 68.868 -0.192 0.000 1.047 322 T HN 0.722 nan 8.240 nan 0.000 0.527 323 D N -0.461 119.795 120.400 -0.239 0.000 2.350 323 D HA 0.022 4.662 4.640 -0.000 0.000 0.216 323 D C 1.385 177.516 176.300 -0.282 0.000 0.968 323 D CA 0.452 54.317 54.000 -0.225 0.000 0.894 323 D CB -0.174 40.500 40.800 -0.210 0.000 0.909 323 D HN 0.579 nan 8.370 nan 0.000 0.520 324 I N -1.036 119.270 120.570 -0.440 0.000 3.883 324 I HA 0.119 4.289 4.170 -0.000 0.000 0.326 324 I C 1.032 176.917 176.117 -0.386 0.000 1.283 324 I CA 0.427 61.423 61.300 -0.507 0.000 1.161 324 I CB 0.267 37.746 38.000 -0.868 0.000 1.012 324 I HN 0.087 nan 8.210 nan 0.000 0.421 325 G N 0.189 108.848 108.800 -0.235 0.000 2.144 325 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 325 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 325 G C -0.357 174.676 174.900 0.221 0.000 0.988 325 G CA -0.328 44.771 45.100 -0.001 0.000 0.659 325 G HN 0.229 nan 8.290 nan 0.000 0.522 326 W N 1.551 122.874 121.300 0.039 0.000 2.351 326 W HA 0.547 5.207 4.660 -0.000 0.000 0.311 326 W C -1.799 174.779 176.519 0.098 0.000 1.168 326 W CA -3.290 54.097 57.345 0.070 0.000 1.200 326 W CB 0.421 29.934 29.460 0.090 0.000 1.221 326 W HN 0.033 nan 8.180 nan 0.000 0.519 327 P HA 0.107 nan 4.420 nan 0.000 0.275 327 P C -0.490 176.996 177.300 0.311 0.000 1.228 327 P CA -0.080 63.169 63.100 0.248 0.000 0.786 327 P CB 1.876 33.685 31.700 0.182 0.000 0.927 328 V N 0.885 120.981 119.914 0.303 0.000 2.407 328 V HA 0.504 4.624 4.120 -0.000 0.000 0.278 328 V C -0.338 175.907 176.094 0.252 0.000 1.037 328 V CA -0.307 62.220 62.300 0.377 0.000 0.900 328 V CB 0.661 32.762 31.823 0.463 0.000 0.983 328 V HN 0.693 nan 8.190 nan 0.000 0.459 329 E N 3.717 124.075 120.200 0.263 0.000 2.646 329 E HA 0.239 4.588 4.350 -0.000 0.000 0.336 329 E C 0.725 177.421 176.600 0.161 0.000 1.027 329 E CA 0.417 56.917 56.400 0.166 0.000 0.765 329 E CB 1.379 31.189 29.700 0.183 0.000 1.545 329 E HN 1.017 nan 8.360 nan 0.000 0.382 330 S N 3.824 119.454 115.700 -0.116 0.000 2.419 330 S HA -0.244 4.226 4.470 -0.000 0.000 0.233 330 S C 1.855 176.342 174.600 -0.189 0.000 1.016 330 S CA 0.992 58.934 58.200 -0.429 0.000 0.974 330 S CB -0.314 62.297 63.200 -0.981 0.000 0.786 330 S HN 0.675 nan 8.310 nan 0.000 0.492 331 R N 1.450 121.904 120.500 -0.077 0.000 2.139 331 R HA -0.033 4.307 4.340 -0.000 0.000 0.243 331 R C 2.295 178.581 176.300 -0.024 0.000 1.145 331 R CA 1.566 57.651 56.100 -0.025 0.000 0.976 331 R CB -1.639 28.676 30.300 0.025 0.000 0.866 331 R HN 0.441 nan 8.270 nan 0.000 0.449 332 G N 1.911 110.737 108.800 0.042 0.000 2.475 332 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 332 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 332 G C 1.357 175.945 174.900 -0.521 0.000 1.125 332 G CA 0.781 45.881 45.100 0.001 0.000 0.755 332 G HN 0.295 nan 8.290 nan 0.000 0.565 333 L N -0.629 120.119 121.223 -0.793 0.000 2.027 333 L HA 0.040 4.380 4.340 -0.000 0.000 0.206 333 L C 2.479 179.111 176.870 -0.398 0.000 1.074 333 L CA 1.697 56.004 54.840 -0.889 0.000 0.745 333 L CB -0.858 40.816 42.059 -0.642 0.000 0.898 333 L HN 0.321 nan 8.230 nan 0.000 0.433 334 Y N 0.581 120.680 120.300 -0.336 0.000 2.128 334 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 334 Y C 2.432 178.199 175.900 -0.221 0.000 1.154 334 Y CA 2.177 60.164 58.100 -0.187 0.000 1.149 334 Y CB -0.164 38.228 38.460 -0.114 0.000 0.976 334 Y HN 0.306 nan 8.280 nan 0.000 0.505 335 E N -0.029 119.932 120.200 -0.399 0.000 2.038 335 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 335 E C 2.442 178.422 176.600 -1.034 0.000 1.000 335 E CA 2.049 58.004 56.400 -0.742 0.000 0.803 335 E CB -1.040 28.053 29.700 -1.011 0.000 0.750 335 E HN 0.535 nan 8.360 nan 0.000 0.448 336 V N 0.065 119.312 119.914 -1.112 0.000 2.343 336 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 336 V C 2.639 178.570 176.094 -0.272 0.000 1.051 336 V CA 1.358 63.265 62.300 -0.655 0.000 1.036 336 V CB -1.062 30.603 31.823 -0.264 0.000 0.654 336 V HN 0.077 nan 8.190 nan 0.000 0.451 337 L N -0.310 120.729 121.223 -0.307 0.000 2.042 337 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 337 L C 2.743 179.420 176.870 -0.322 0.000 1.076 337 L CA 2.339 57.026 54.840 -0.255 0.000 0.749 337 L CB -0.788 41.107 42.059 -0.273 0.000 0.893 337 L HN 0.367 nan 8.230 nan 0.000 0.432 338 H N -2.374 116.476 119.070 -0.367 0.000 2.395 338 H HA -0.194 4.362 4.556 -0.000 0.000 0.299 338 H C 1.925 177.134 175.328 -0.199 0.000 1.070 338 H CA 1.690 57.541 56.048 -0.329 0.000 1.356 338 H CB 0.026 29.515 29.762 -0.454 0.000 1.401 338 H HN 0.270 nan 8.280 nan 0.000 0.524 339 Y N 0.873 121.052 120.300 -0.202 0.000 2.181 339 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 339 Y C 1.722 177.556 175.900 -0.109 0.000 1.146 339 Y CA 1.221 59.255 58.100 -0.111 0.000 1.164 339 Y CB -0.311 38.099 38.460 -0.083 0.000 0.982 339 Y HN 0.110 nan 8.280 nan 0.000 0.515 340 L N 0.565 121.770 121.223 -0.030 0.000 2.549 340 L HA -0.174 4.166 4.340 -0.000 0.000 0.229 340 L C 1.856 178.607 176.870 -0.198 0.000 1.158 340 L CA 0.441 55.246 54.840 -0.059 0.000 0.842 340 L CB -0.474 41.647 42.059 0.103 0.000 0.952 340 L HN 0.268 nan 8.230 nan 0.000 0.452 341 Q N 0.889 120.548 119.800 -0.236 0.000 2.500 341 Q HA -0.157 4.183 4.340 -0.000 0.000 0.213 341 Q C 1.941 177.766 176.000 -0.292 0.000 0.974 341 Q CA 0.804 56.470 55.803 -0.229 0.000 0.918 341 Q CB -0.213 28.406 28.738 -0.197 0.000 0.980 341 Q HN 0.656 nan 8.270 nan 0.000 0.505 342 K N -1.064 119.052 120.400 -0.474 0.000 2.362 342 K HA -0.126 4.194 4.320 -0.000 0.000 0.200 342 K C 0.573 176.817 176.600 -0.592 0.000 1.046 342 K CA 1.019 56.962 56.287 -0.573 0.000 0.952 342 K CB -0.134 31.879 32.500 -0.810 0.000 0.753 342 K HN 0.127 nan 8.250 nan 0.000 0.466 343 Y N 1.244 121.393 120.300 -0.252 0.000 2.468 343 Y HA 0.296 4.846 4.550 -0.000 0.000 0.268 343 Y C 1.060 176.779 175.900 -0.301 0.000 1.177 343 Y CA 0.074 57.967 58.100 -0.346 0.000 1.265 343 Y CB 0.552 38.599 38.460 -0.688 0.000 1.103 343 Y HN 0.375 nan 8.280 nan 0.000 0.522 344 G N 0.797 109.529 108.800 -0.114 0.000 2.603 344 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.686 344 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.686 344 G C -0.779 174.075 174.900 -0.077 0.000 1.286 344 G CA -0.898 44.161 45.100 -0.068 0.000 0.871 344 G HN 0.160 nan 8.290 nan 0.000 0.568 345 N N 0.868 119.541 118.700 -0.045 0.000 3.245 345 N HA 0.273 5.013 4.740 -0.000 0.000 0.296 345 N C 1.148 176.706 175.510 0.080 0.000 1.254 345 N CA -0.071 52.944 53.050 -0.058 0.000 1.190 345 N CB -0.843 37.561 38.487 -0.140 0.000 1.460 345 N HN 0.789 nan 8.380 nan 0.000 0.538 346 I N -2.122 118.473 120.570 0.043 0.000 3.004 346 I HA 0.309 4.479 4.170 -0.000 0.000 0.287 346 I C -0.132 176.065 176.117 0.134 0.000 1.144 346 I CA -0.626 60.735 61.300 0.102 0.000 1.353 346 I CB 0.550 38.582 38.000 0.054 0.000 1.417 346 I HN -0.028 nan 8.210 nan 0.000 0.602 347 D N 4.242 124.732 120.400 0.149 0.000 2.348 347 D HA 0.513 5.153 4.640 -0.000 0.000 0.253 347 D C -0.314 176.056 176.300 0.116 0.000 1.161 347 D CA 0.401 54.467 54.000 0.110 0.000 0.876 347 D CB 1.057 41.934 40.800 0.129 0.000 1.160 347 D HN 0.382 nan 8.370 nan 0.000 0.459 348 I N 2.439 123.010 120.570 0.001 0.000 2.545 348 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 348 I C -0.977 175.078 176.117 -0.103 0.000 1.040 348 I CA -0.958 60.372 61.300 0.050 0.000 1.068 348 I CB 1.437 39.466 38.000 0.048 0.000 1.251 348 I HN 0.179 nan 8.210 nan 0.000 0.424 349 Y N 5.374 125.715 120.300 0.068 0.000 2.364 349 Y HA 0.430 4.980 4.550 -0.000 0.000 0.340 349 Y C 0.071 175.968 175.900 -0.005 0.000 0.975 349 Y CA -0.977 57.119 58.100 -0.007 0.000 1.089 349 Y CB 1.755 40.178 38.460 -0.060 0.000 1.192 349 Y HN 0.261 nan 8.280 nan 0.000 0.454 350 I N 3.778 124.427 120.570 0.132 0.000 2.293 350 I HA 0.019 4.189 4.170 -0.000 0.000 0.299 350 I C 1.304 177.409 176.117 -0.019 0.000 1.153 350 I CA 0.015 61.378 61.300 0.105 0.000 1.302 350 I CB -0.367 37.764 38.000 0.219 0.000 1.460 350 I HN 0.775 nan 8.210 nan 0.000 0.552 351 T N 1.790 116.332 114.554 -0.020 0.000 3.072 351 T HA 0.098 4.447 4.350 -0.000 0.000 0.266 351 T C 0.608 175.288 174.700 -0.033 0.000 1.127 351 T CA 0.542 62.578 62.100 -0.107 0.000 1.107 351 T CB 0.199 69.006 68.868 -0.101 0.000 0.910 351 T HN 0.560 nan 8.240 nan 0.000 0.513 352 E N 0.649 120.835 120.200 -0.022 0.000 2.347 352 E HA 0.433 4.782 4.350 -0.000 0.000 0.285 352 E C -1.484 175.016 176.600 -0.166 0.000 0.925 352 E CA -0.706 55.709 56.400 0.024 0.000 0.779 352 E CB 1.692 31.460 29.700 0.114 0.000 1.233 352 E HN 0.246 nan 8.360 nan 0.000 0.414 353 N N 2.069 120.680 118.700 -0.149 0.000 2.718 353 N HA 0.445 5.185 4.740 -0.000 0.000 0.260 353 N C -1.406 174.204 175.510 0.167 0.000 1.089 353 N CA -0.172 52.790 53.050 -0.146 0.000 1.021 353 N CB 1.835 40.379 38.487 0.096 0.000 1.618 353 N HN 0.643 nan 8.380 nan 0.000 0.554 354 G N 0.989 109.966 108.800 0.294 0.000 2.488 354 G HA2 0.772 4.732 3.960 -0.000 0.000 0.301 354 G HA3 0.772 4.732 3.960 -0.000 0.000 0.301 354 G C -2.068 172.854 174.900 0.038 0.000 1.339 354 G CA -0.142 45.179 45.100 0.369 0.000 0.803 354 G HN 0.664 nan 8.290 nan 0.000 0.482 355 A N -1.443 121.268 122.820 -0.182 0.000 2.515 355 A HA 0.615 4.935 4.320 -0.000 0.000 0.298 355 A C -0.502 176.597 177.584 -0.809 0.000 1.059 355 A CA -0.193 51.500 52.037 -0.573 0.000 0.698 355 A CB 1.358 19.834 19.000 -0.872 0.000 1.289 355 A HN 2.013 nan 8.150 nan 0.000 0.404 356 C N 4.260 122.824 119.300 -1.226 0.000 2.416 356 C HA 0.648 5.108 4.460 -0.000 0.000 0.355 356 C C -0.644 173.990 174.990 -0.595 0.000 1.211 356 C CA -0.257 57.987 59.018 -1.291 0.000 1.699 356 C CB -2.047 24.897 27.740 -1.326 0.000 2.310 356 C HN 0.484 nan 8.230 nan 0.000 0.539 357 I N 7.689 128.021 120.570 -0.397 0.000 2.468 357 I HA 0.275 4.445 4.170 -0.000 0.000 0.284 357 I C 0.192 176.224 176.117 -0.142 0.000 1.038 357 I CA -0.091 61.080 61.300 -0.216 0.000 1.083 357 I CB 1.347 39.257 38.000 -0.149 0.000 1.223 357 I HN 0.625 nan 8.210 nan 0.000 0.443 358 N N 3.347 121.980 118.700 -0.111 0.000 2.421 358 N HA 0.003 4.743 4.740 -0.000 0.000 0.201 358 N C -0.199 175.311 175.510 0.000 0.000 1.198 358 N CA 0.042 53.065 53.050 -0.045 0.000 0.838 358 N CB 0.068 38.526 38.487 -0.048 0.000 1.011 358 N HN 0.471 nan 8.380 nan 0.000 0.463 359 D N 1.405 121.798 120.400 -0.011 0.000 2.472 359 D HA 0.011 4.651 4.640 -0.000 0.000 0.237 359 D C 0.836 177.141 176.300 0.010 0.000 1.141 359 D CA 0.804 54.799 54.000 -0.007 0.000 0.875 359 D CB 1.189 41.979 40.800 -0.018 0.000 1.192 359 D HN 0.088 nan 8.370 nan 0.000 0.450 360 E N 0.161 120.342 120.200 -0.032 0.000 2.303 360 E HA 0.351 4.701 4.350 -0.000 0.000 0.254 360 E C -0.372 176.086 176.600 -0.237 0.000 0.979 360 E CA -0.979 55.350 56.400 -0.118 0.000 0.843 360 E CB 1.222 30.900 29.700 -0.037 0.000 1.245 360 E HN 0.047 nan 8.360 nan 0.000 0.413 361 V N 1.474 121.145 119.914 -0.404 0.000 2.479 361 V HA 0.126 4.246 4.120 -0.000 0.000 0.281 361 V C -0.024 175.981 176.094 -0.149 0.000 1.031 361 V CA -0.060 62.061 62.300 -0.298 0.000 1.038 361 V CB 0.532 32.155 31.823 -0.333 0.000 0.981 361 V HN 0.250 nan 8.190 nan 0.000 0.478 362 V N 4.769 124.622 119.914 -0.102 0.000 2.569 362 V HA 0.460 4.580 4.120 -0.000 0.000 0.301 362 V C 0.414 176.478 176.094 -0.051 0.000 1.044 362 V CA -0.671 61.591 62.300 -0.063 0.000 0.874 362 V CB 1.413 33.208 31.823 -0.047 0.000 1.002 362 V HN 0.983 nan 8.190 nan 0.000 0.424 363 N N 3.756 122.430 118.700 -0.043 0.000 2.747 363 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 363 N C 1.004 176.490 175.510 -0.040 0.000 1.107 363 N CA 1.797 54.825 53.050 -0.036 0.000 0.707 363 N CB -1.072 37.398 38.487 -0.029 0.000 1.054 363 N HN 1.954 nan 8.380 nan 0.000 0.555 364 G N -1.080 107.690 108.800 -0.049 0.000 2.168 364 G HA2 -0.363 3.596 3.960 -0.000 0.000 0.263 364 G HA3 -0.363 3.596 3.960 -0.000 0.000 0.263 364 G C -0.034 174.837 174.900 -0.048 0.000 0.977 364 G CA 1.319 46.389 45.100 -0.050 0.000 0.659 364 G HN 1.067 nan 8.290 nan 0.000 0.533 365 K N -1.620 118.750 120.400 -0.051 0.000 2.466 365 K HA 0.793 5.113 4.320 -0.000 0.000 0.260 365 K C -1.069 175.499 176.600 -0.053 0.000 1.011 365 K CA -1.102 55.167 56.287 -0.030 0.000 0.871 365 K CB 2.324 34.821 32.500 -0.005 0.000 1.404 365 K HN 0.282 nan 8.250 nan 0.000 0.450 366 V N 2.003 121.903 119.914 -0.023 0.000 2.304 366 V HA 0.155 4.275 4.120 -0.000 0.000 0.278 366 V C -0.565 175.535 176.094 0.011 0.000 1.018 366 V CA -0.532 61.745 62.300 -0.039 0.000 0.814 366 V CB 0.810 32.604 31.823 -0.049 0.000 1.021 366 V HN 0.778 nan 8.190 nan 0.000 0.440 367 Q N 3.688 123.487 119.800 -0.002 0.000 3.254 367 Q HA 0.099 4.439 4.340 -0.000 0.000 0.315 367 Q C 0.469 176.471 176.000 0.003 0.000 1.405 367 Q CA -0.197 55.611 55.803 0.009 0.000 0.966 367 Q CB -0.238 28.499 28.738 -0.001 0.000 1.706 367 Q HN 0.844 nan 8.270 nan 0.000 0.525 368 D N -0.459 119.948 120.400 0.012 0.000 2.801 368 D HA -0.044 4.596 4.640 -0.000 0.000 0.232 368 D C -0.302 175.985 176.300 -0.022 0.000 1.128 368 D CA -0.136 53.861 54.000 -0.004 0.000 1.003 368 D CB 0.392 41.194 40.800 0.003 0.000 1.110 368 D HN 0.222 nan 8.370 nan 0.000 0.477 369 D N 1.011 121.394 120.400 -0.029 0.000 2.178 369 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 369 D C 1.692 177.952 176.300 -0.067 0.000 0.980 369 D CA 0.785 54.752 54.000 -0.055 0.000 0.842 369 D CB 0.126 40.904 40.800 -0.037 0.000 0.948 369 D HN 0.412 nan 8.370 nan 0.000 0.472 370 R N 0.263 120.741 120.500 -0.037 0.000 2.148 370 R HA -0.002 4.338 4.340 -0.000 0.000 0.227 370 R C 2.308 178.610 176.300 0.003 0.000 1.103 370 R CA 0.625 56.717 56.100 -0.013 0.000 0.983 370 R CB -0.028 30.267 30.300 -0.009 0.000 0.874 370 R HN 0.071 nan 8.270 nan 0.000 0.451 371 R N 0.872 121.354 120.500 -0.030 0.000 2.093 371 R HA 0.024 4.364 4.340 -0.000 0.000 0.224 371 R C 1.903 178.172 176.300 -0.051 0.000 1.101 371 R CA 0.985 57.079 56.100 -0.010 0.000 0.979 371 R CB -0.067 30.219 30.300 -0.022 0.000 0.877 371 R HN 0.131 nan 8.270 nan 0.000 0.441 372 I N 0.341 120.786 120.570 -0.208 0.000 2.226 372 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 372 I C 2.461 178.263 176.117 -0.526 0.000 1.100 372 I CA 1.419 62.348 61.300 -0.619 0.000 1.374 372 I CB -0.365 37.221 38.000 -0.690 0.000 1.057 372 I HN 0.287 nan 8.210 nan 0.000 0.413 373 S N 0.203 115.765 115.700 -0.229 0.000 2.348 373 S HA -0.282 4.188 4.470 -0.000 0.000 0.221 373 S C 2.187 176.802 174.600 0.025 0.000 1.033 373 S CA 1.534 59.675 58.200 -0.099 0.000 1.010 373 S CB -0.490 62.696 63.200 -0.022 0.000 0.891 373 S HN 0.483 nan 8.310 nan 0.000 0.442 374 Y N 1.733 122.036 120.300 0.005 0.000 2.097 374 Y HA -0.157 4.393 4.550 -0.000 0.000 0.282 374 Y C 2.297 178.354 175.900 0.262 0.000 1.152 374 Y CA 2.318 60.515 58.100 0.162 0.000 1.136 374 Y CB -0.487 38.051 38.460 0.130 0.000 0.975 374 Y HN 0.286 nan 8.280 nan 0.000 0.498 375 M N -0.103 119.711 119.600 0.357 0.000 2.108 375 M HA -0.302 4.178 4.480 -0.000 0.000 0.261 375 M C 2.426 178.891 176.300 0.275 0.000 1.066 375 M CA 2.171 57.688 55.300 0.362 0.000 1.107 375 M CB -0.615 32.207 32.600 0.369 0.000 1.356 375 M HN 0.418 nan 8.290 nan 0.000 0.406 376 Q N 0.695 120.557 119.800 0.103 0.000 2.061 376 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 376 Q C 1.948 177.976 176.000 0.046 0.000 0.984 376 Q CA 1.839 57.733 55.803 0.151 0.000 0.846 376 Q CB -0.026 28.707 28.738 -0.008 0.000 0.902 376 Q HN 0.588 nan 8.270 nan 0.000 0.421 377 Q N -1.152 118.641 119.800 -0.012 0.000 2.119 377 Q HA -0.188 4.152 4.340 -0.000 0.000 0.201 377 Q C 1.798 177.669 176.000 -0.215 0.000 0.972 377 Q CA 1.585 57.308 55.803 -0.135 0.000 0.847 377 Q CB -0.030 28.598 28.738 -0.183 0.000 0.903 377 Q HN 0.577 nan 8.270 nan 0.000 0.433 378 H N -0.074 118.941 119.070 -0.092 0.000 2.436 378 H HA 0.012 4.568 4.556 -0.000 0.000 0.294 378 H C 1.811 177.154 175.328 0.024 0.000 1.048 378 H CA 0.869 56.904 56.048 -0.022 0.000 1.353 378 H CB 0.098 29.883 29.762 0.038 0.000 1.414 378 H HN 0.101 nan 8.280 nan 0.000 0.536 379 L N -0.395 120.896 121.223 0.113 0.000 2.201 379 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 379 L C 2.030 178.961 176.870 0.101 0.000 1.105 379 L CA 0.398 55.304 54.840 0.110 0.000 0.775 379 L CB -0.194 41.950 42.059 0.143 0.000 0.913 379 L HN 0.185 nan 8.230 nan 0.000 0.440 380 V N -0.551 119.277 119.914 -0.143 0.000 2.295 380 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 380 V C 2.559 178.561 176.094 -0.154 0.000 1.049 380 V CA 1.464 63.502 62.300 -0.437 0.000 1.024 380 V CB -0.435 31.042 31.823 -0.577 0.000 0.648 380 V HN 0.477 nan 8.190 nan 0.000 0.447 381 Q N -0.346 119.400 119.800 -0.089 0.000 2.124 381 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 381 Q C 2.376 178.429 176.000 0.089 0.000 0.977 381 Q CA 1.540 57.337 55.803 -0.010 0.000 0.850 381 Q CB -0.794 27.919 28.738 -0.042 0.000 0.901 381 Q HN 0.564 nan 8.270 nan 0.000 0.429 382 V N 1.134 121.119 119.914 0.118 0.000 2.295 382 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 382 V C 2.476 178.610 176.094 0.067 0.000 1.049 382 V CA 2.067 64.465 62.300 0.163 0.000 1.024 382 V CB -0.872 31.119 31.823 0.281 0.000 0.648 382 V HN 0.491 nan 8.190 nan 0.000 0.447 383 H N 0.751 119.754 119.070 -0.112 0.000 2.319 383 H HA -0.208 4.348 4.556 -0.000 0.000 0.299 383 H C 2.553 177.829 175.328 -0.087 0.000 1.092 383 H CA 2.392 58.217 56.048 -0.372 0.000 1.302 383 H CB -0.027 29.466 29.762 -0.448 0.000 1.373 383 H HN 0.290 nan 8.280 nan 0.000 0.497 384 R N 0.049 120.624 120.500 0.126 0.000 2.083 384 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 384 R C 2.599 179.022 176.300 0.206 0.000 1.137 384 R CA 2.438 58.656 56.100 0.197 0.000 0.951 384 R CB -0.288 30.079 30.300 0.112 0.000 0.851 384 R HN 0.554 nan 8.270 nan 0.000 0.434 385 T N -1.360 113.292 114.554 0.163 0.000 2.821 385 T HA -0.058 4.291 4.350 -0.000 0.000 0.267 385 T C 2.002 176.663 174.700 -0.066 0.000 1.046 385 T CA 1.209 63.339 62.100 0.050 0.000 1.139 385 T CB -0.323 68.509 68.868 -0.060 0.000 0.871 385 T HN 0.208 nan 8.240 nan 0.000 0.454 386 I N 1.304 121.816 120.570 -0.096 0.000 2.226 386 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 386 I C 2.747 178.785 176.117 -0.132 0.000 1.100 386 I CA 1.811 63.030 61.300 -0.134 0.000 1.374 386 I CB -0.512 37.359 38.000 -0.214 0.000 1.057 386 I HN 0.324 nan 8.210 nan 0.000 0.413 387 H N 0.808 119.714 119.070 -0.273 0.000 2.489 387 H HA -0.154 4.402 4.556 -0.000 0.000 0.293 387 H C 1.390 176.677 175.328 -0.070 0.000 1.066 387 H CA 1.427 57.357 56.048 -0.198 0.000 1.305 387 H CB -0.205 29.433 29.762 -0.207 0.000 1.386 387 H HN 0.204 nan 8.280 nan 0.000 0.551 388 D N -0.845 119.459 120.400 -0.160 0.000 2.340 388 D HA 0.125 4.765 4.640 -0.000 0.000 0.220 388 D C 1.369 177.577 176.300 -0.152 0.000 1.039 388 D CA 0.881 54.800 54.000 -0.136 0.000 0.866 388 D CB 0.011 40.867 40.800 0.094 0.000 0.913 388 D HN 0.650 nan 8.370 nan 0.000 0.523 389 G N 0.500 109.198 108.800 -0.170 0.000 2.176 389 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.253 389 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.253 389 G C 0.344 175.059 174.900 -0.307 0.000 0.979 389 G CA -0.086 44.901 45.100 -0.190 0.000 0.641 389 G HN 0.322 nan 8.290 nan 0.000 0.530 390 L N 1.063 122.111 121.223 -0.291 0.000 2.397 390 L HA 0.343 4.682 4.340 -0.000 0.000 0.271 390 L C 0.742 177.466 176.870 -0.245 0.000 1.148 390 L CA -0.909 53.722 54.840 -0.348 0.000 0.825 390 L CB 0.481 42.336 42.059 -0.341 0.000 1.117 390 L HN 0.072 nan 8.230 nan 0.000 0.456 391 H N 2.715 121.733 119.070 -0.087 0.000 2.966 391 H HA 0.137 4.693 4.556 -0.000 0.000 0.217 391 H C -0.404 174.870 175.328 -0.089 0.000 1.906 391 H CA -0.168 55.839 56.048 -0.067 0.000 1.351 391 H CB -0.451 29.280 29.762 -0.050 0.000 1.722 391 H HN 0.154 nan 8.280 nan 0.000 0.562 392 V N 3.043 122.978 119.914 0.035 0.000 2.389 392 V HA 0.028 4.147 4.120 -0.000 0.000 0.264 392 V C 1.290 177.396 176.094 0.020 0.000 1.049 392 V CA -0.407 61.901 62.300 0.014 0.000 0.932 392 V CB 1.205 33.079 31.823 0.086 0.000 1.011 392 V HN 0.383 nan 8.190 nan 0.000 0.475 393 K N 3.290 123.499 120.400 -0.318 0.000 2.314 393 K HA 0.300 4.620 4.320 -0.000 0.000 0.198 393 K C 0.787 176.914 176.600 -0.788 0.000 1.045 393 K CA 0.624 56.591 56.287 -0.533 0.000 0.988 393 K CB 0.837 32.740 32.500 -0.995 0.000 0.783 393 K HN 0.801 nan 8.250 nan 0.000 0.484 394 G N -0.227 108.102 108.800 -0.786 0.000 2.495 394 G HA2 0.395 4.354 3.960 -0.000 0.000 0.294 394 G HA3 0.395 4.354 3.960 -0.000 0.000 0.294 394 G C -2.246 172.445 174.900 -0.349 0.000 1.397 394 G CA -0.659 43.796 45.100 -1.075 0.000 0.790 394 G HN 0.016 nan 8.290 nan 0.000 0.486 395 Y N -0.156 119.911 120.300 -0.388 0.000 2.433 395 Y HA 0.756 5.306 4.550 -0.000 0.000 0.337 395 Y C -1.022 174.972 175.900 0.156 0.000 1.026 395 Y CA -1.031 57.100 58.100 0.050 0.000 1.037 395 Y CB 2.144 40.771 38.460 0.278 0.000 1.245 395 Y HN 0.530 nan 8.280 nan 0.000 0.443 396 M N 5.963 125.398 119.600 -0.276 0.000 2.134 396 M HA 0.609 5.089 4.480 -0.000 0.000 0.310 396 M C -0.465 175.635 176.300 -0.333 0.000 0.966 396 M CA -0.670 54.537 55.300 -0.154 0.000 0.922 396 M CB 1.853 34.372 32.600 -0.136 0.000 1.537 396 M HN 0.804 nan 8.290 nan 0.000 0.424 397 A N 3.814 126.547 122.820 -0.145 0.000 2.522 397 A HA 0.017 4.337 4.320 -0.000 0.000 0.256 397 A C -0.526 177.060 177.584 0.004 0.000 1.086 397 A CA -0.213 51.755 52.037 -0.115 0.000 0.763 397 A CB 0.115 19.021 19.000 -0.158 0.000 1.024 397 A HN 0.968 nan 8.150 nan 0.000 0.502 398 W N 3.739 125.040 121.300 0.002 0.000 2.605 398 W HA 0.330 4.990 4.660 -0.000 0.000 0.327 398 W C -0.416 176.194 176.519 0.151 0.000 1.332 398 W CA 0.749 58.154 57.345 0.099 0.000 1.403 398 W CB 0.002 29.593 29.460 0.219 0.000 1.452 398 W HN 0.885 nan 8.180 nan 0.000 0.503 399 S N 4.226 119.344 115.700 -0.971 0.000 3.027 399 S HA -0.265 4.205 4.470 -0.000 0.000 0.809 399 S C 0.351 174.766 174.600 -0.309 0.000 0.729 399 S CA 0.039 57.727 58.200 -0.852 0.000 1.515 399 S CB -0.957 61.566 63.200 -1.129 0.000 1.062 399 S HN 0.720 nan 8.310 nan 0.000 0.682 400 L N 5.154 126.253 121.223 -0.206 0.000 2.056 400 L HA 0.298 4.637 4.340 -0.000 0.000 0.207 400 L C 0.465 177.303 176.870 -0.053 0.000 1.078 400 L CA 2.059 56.874 54.840 -0.042 0.000 0.749 400 L CB -0.022 42.050 42.059 0.021 0.000 0.901 400 L HN 0.667 nan 8.230 nan 0.000 0.433 401 L N -0.796 120.365 121.223 -0.104 0.000 2.354 401 L HA 0.404 4.744 4.340 -0.000 0.000 0.264 401 L C -0.686 176.157 176.870 -0.046 0.000 1.008 401 L CA -1.181 53.618 54.840 -0.069 0.000 0.819 401 L CB 1.335 43.369 42.059 -0.041 0.000 1.339 401 L HN -0.224 nan 8.230 nan 0.000 0.420 402 D N 1.703 122.097 120.400 -0.011 0.000 2.424 402 D HA 0.239 4.879 4.640 -0.000 0.000 0.244 402 D C -0.530 175.950 176.300 0.299 0.000 1.134 402 D CA 0.460 54.528 54.000 0.114 0.000 0.881 402 D CB 0.826 41.642 40.800 0.026 0.000 1.191 402 D HN 0.656 nan 8.370 nan 0.000 0.445 403 N N -0.430 118.468 118.700 0.331 0.000 3.316 403 N HA 0.285 5.025 4.740 -0.000 0.000 0.300 403 N C -1.261 174.277 175.510 0.047 0.000 1.567 403 N CA -0.918 52.310 53.050 0.297 0.000 0.821 403 N CB 0.244 38.779 38.487 0.080 0.000 1.748 403 N HN 0.198 nan 8.380 nan 0.000 0.603 404 F N 1.142 120.873 119.950 -0.364 0.000 2.490 404 F HA 0.270 4.797 4.527 -0.000 0.000 0.357 404 F C 0.247 175.615 175.800 -0.719 0.000 1.166 404 F CA -0.246 57.195 58.000 -0.931 0.000 1.116 404 F CB 0.245 38.709 39.000 -0.892 0.000 1.171 404 F HN 0.363 nan 8.300 nan 0.000 0.576 405 E N 7.558 127.202 120.200 -0.926 0.000 2.122 405 E HA -0.001 4.349 4.350 -0.000 0.000 0.288 405 E C -0.868 175.344 176.600 -0.646 0.000 1.260 405 E CA -0.318 55.672 56.400 -0.684 0.000 1.344 405 E CB -0.296 29.292 29.700 -0.187 0.000 1.337 405 E HN 0.697 nan 8.360 nan 0.000 0.484 406 W N 1.771 122.517 121.300 -0.923 0.000 2.886 406 W HA -0.338 4.322 4.660 -0.000 0.000 0.310 406 W C 1.428 177.901 176.519 -0.078 0.000 0.673 406 W CA 0.609 57.570 57.345 -0.639 0.000 0.492 406 W CB -1.209 27.948 29.460 -0.505 0.000 2.422 406 W HN 0.564 nan 8.180 nan 0.000 0.432 407 A N 0.682 123.751 122.820 0.416 0.000 3.870 407 A HA -0.403 3.917 4.320 -0.000 0.000 0.246 407 A C 1.770 179.515 177.584 0.269 0.000 0.669 407 A CA 1.767 54.086 52.037 0.470 0.000 1.221 407 A CB -1.197 18.183 19.000 0.632 0.000 1.199 407 A HN 0.668 nan 8.150 nan 0.000 0.685 408 E N -0.148 120.120 120.200 0.113 0.000 2.318 408 E HA 0.350 4.700 4.350 -0.000 0.000 0.193 408 E C 1.585 178.183 176.600 -0.004 0.000 0.998 408 E CA 1.571 57.992 56.400 0.036 0.000 0.859 408 E CB -0.178 29.514 29.700 -0.013 0.000 0.812 408 E HN 1.890 nan 8.360 nan 0.000 0.492 409 G N 0.998 109.656 108.800 -0.236 0.000 2.539 409 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.256 409 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.256 409 G C 0.253 174.862 174.900 -0.484 0.000 1.233 409 G CA 0.216 45.130 45.100 -0.309 0.000 0.936 409 G HN 0.263 nan 8.290 nan 0.000 0.571 410 Y N 1.202 121.486 120.300 -0.027 0.000 2.490 410 Y HA 0.181 4.731 4.550 -0.000 0.000 0.281 410 Y C 2.451 178.366 175.900 0.024 0.000 1.174 410 Y CA 0.701 58.716 58.100 -0.141 0.000 1.295 410 Y CB -0.082 38.098 38.460 -0.466 0.000 1.062 410 Y HN 0.447 nan 8.280 nan 0.000 0.522 411 N N 0.190 118.969 118.700 0.131 0.000 2.289 411 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 411 N C 0.091 175.598 175.510 -0.003 0.000 1.016 411 N CA 0.996 54.086 53.050 0.066 0.000 0.872 411 N CB 0.061 38.487 38.487 -0.102 0.000 0.973 411 N HN -0.014 nan 8.380 nan 0.000 0.433 412 M N 1.471 121.065 119.600 -0.010 0.000 2.044 412 M HA 0.273 4.753 4.480 -0.000 0.000 0.333 412 M C -0.713 175.636 176.300 0.081 0.000 1.004 412 M CA -0.169 55.116 55.300 -0.025 0.000 0.954 412 M CB 1.191 33.775 32.600 -0.028 0.000 1.468 412 M HN -0.076 nan 8.290 nan 0.000 0.414 413 R N 2.066 122.573 120.500 0.012 0.000 2.234 413 R HA 0.341 4.681 4.340 -0.000 0.000 0.324 413 R C -0.157 176.123 176.300 -0.032 0.000 1.054 413 R CA -0.006 56.139 56.100 0.074 0.000 0.912 413 R CB 0.760 31.098 30.300 0.065 0.000 1.030 413 R HN 0.504 nan 8.270 nan 0.000 0.455 414 F N 0.292 120.259 119.950 0.027 0.000 2.682 414 F HA 0.240 4.767 4.527 -0.000 0.000 0.308 414 F C 1.539 177.319 175.800 -0.034 0.000 1.093 414 F CA -0.332 57.693 58.000 0.041 0.000 1.244 414 F CB 0.850 39.986 39.000 0.226 0.000 1.052 414 F HN 0.628 nan 8.300 nan 0.000 0.573 415 G N 0.027 108.890 108.800 0.104 0.000 2.539 415 G HA2 0.273 4.233 3.960 -0.000 0.000 0.258 415 G HA3 0.273 4.233 3.960 -0.000 0.000 0.258 415 G C 0.702 175.620 174.900 0.029 0.000 1.202 415 G CA -0.418 44.691 45.100 0.014 0.000 0.851 415 G HN 0.122 nan 8.290 nan 0.000 0.556 416 M N 0.147 119.765 119.600 0.029 0.000 2.509 416 M HA 0.286 4.765 4.480 -0.000 0.000 0.250 416 M C 0.100 176.449 176.300 0.082 0.000 1.132 416 M CA 0.788 56.138 55.300 0.084 0.000 1.080 416 M CB 0.236 32.905 32.600 0.115 0.000 1.408 416 M HN 0.246 nan 8.290 nan 0.000 0.484 417 I N 0.116 120.701 120.570 0.024 0.000 2.418 417 I HA 0.200 4.370 4.170 -0.000 0.000 0.287 417 I C -0.046 176.054 176.117 -0.029 0.000 1.008 417 I CA -0.780 60.494 61.300 -0.043 0.000 1.104 417 I CB 1.400 39.350 38.000 -0.084 0.000 1.264 417 I HN 0.064 nan 8.210 nan 0.000 0.438 418 H N 6.675 125.678 119.070 -0.112 0.000 2.764 418 H HA 0.371 4.927 4.556 -0.000 0.000 0.341 418 H C -1.423 173.786 175.328 -0.199 0.000 1.072 418 H CA 0.015 55.986 56.048 -0.128 0.000 1.444 418 H CB 1.456 31.156 29.762 -0.104 0.000 1.458 418 H HN 0.279 nan 8.280 nan 0.000 0.572 419 V N 6.016 125.435 119.914 -0.825 0.000 2.444 419 V HA 0.022 4.142 4.120 -0.000 0.000 0.294 419 V C -0.009 175.379 176.094 -1.177 0.000 1.022 419 V CA -0.896 60.920 62.300 -0.807 0.000 0.850 419 V CB 1.588 32.944 31.823 -0.778 0.000 0.992 419 V HN 0.766 nan 8.190 nan 0.000 0.426 420 D N 4.103 124.135 120.400 -0.612 0.000 2.393 420 D HA 0.214 4.854 4.640 -0.000 0.000 0.232 420 D C 0.687 176.754 176.300 -0.389 0.000 1.192 420 D CA -0.280 53.499 54.000 -0.368 0.000 0.882 420 D CB 0.830 41.602 40.800 -0.047 0.000 1.038 420 D HN 0.385 nan 8.370 nan 0.000 0.499 421 F N 2.405 122.267 119.950 -0.146 0.000 2.664 421 F HA -0.028 4.499 4.527 -0.000 0.000 0.297 421 F C 2.199 177.917 175.800 -0.137 0.000 1.164 421 F CA 0.514 58.400 58.000 -0.190 0.000 1.472 421 F CB -0.107 38.695 39.000 -0.330 0.000 1.108 421 F HN 0.303 nan 8.300 nan 0.000 0.596 422 R N -0.892 119.622 120.500 0.023 0.000 2.189 422 R HA 0.053 4.393 4.340 -0.000 0.000 0.203 422 R C 1.711 178.007 176.300 -0.006 0.000 1.012 422 R CA 1.555 57.664 56.100 0.015 0.000 1.015 422 R CB -0.336 29.976 30.300 0.020 0.000 0.938 422 R HN 0.359 nan 8.270 nan 0.000 0.472 423 T N -3.522 111.015 114.554 -0.027 0.000 2.975 423 T HA 0.086 4.436 4.350 -0.000 0.000 0.261 423 T C 0.673 175.347 174.700 -0.044 0.000 0.984 423 T CA -0.357 61.725 62.100 -0.030 0.000 0.911 423 T CB 0.654 69.505 68.868 -0.029 0.000 1.127 423 T HN -0.094 nan 8.240 nan 0.000 0.514 424 Q N -0.062 119.694 119.800 -0.073 0.000 2.374 424 Q HA -0.125 4.215 4.340 -0.000 0.000 0.218 424 Q C 0.031 175.971 176.000 -0.101 0.000 0.691 424 Q CA 0.519 56.271 55.803 -0.086 0.000 1.340 424 Q CB -2.573 26.149 28.738 -0.027 0.000 1.498 424 Q HN 0.591 nan 8.270 nan 0.000 0.739 425 V N 1.996 121.854 119.914 -0.093 0.000 2.529 425 V HA 0.042 4.162 4.120 -0.000 0.000 0.292 425 V C 0.940 176.980 176.094 -0.090 0.000 1.028 425 V CA 0.471 62.727 62.300 -0.073 0.000 1.074 425 V CB 0.688 32.485 31.823 -0.044 0.000 0.958 425 V HN 0.106 nan 8.190 nan 0.000 0.481 426 R N 2.990 123.440 120.500 -0.084 0.000 2.297 426 R HA 0.586 4.926 4.340 -0.000 0.000 0.308 426 R C -0.227 176.032 176.300 -0.068 0.000 1.029 426 R CA -0.078 55.966 56.100 -0.093 0.000 0.929 426 R CB 1.294 31.529 30.300 -0.108 0.000 1.046 426 R HN 0.757 nan 8.270 nan 0.000 0.461 427 T N 5.522 120.052 114.554 -0.041 0.000 3.008 427 T HA 0.312 4.662 4.350 -0.000 0.000 0.328 427 T C -2.605 172.036 174.700 -0.098 0.000 1.020 427 T CA -1.534 60.536 62.100 -0.049 0.000 1.043 427 T CB 1.621 70.477 68.868 -0.020 0.000 1.010 427 T HN 0.270 nan 8.240 nan 0.000 0.466 428 P HA 0.118 nan 4.420 nan 0.000 0.263 428 P C 0.063 177.264 177.300 -0.165 0.000 1.195 428 P CA -0.059 62.743 63.100 -0.497 0.000 0.762 428 P CB 0.520 31.494 31.700 -1.210 0.000 0.799 429 K N 2.555 122.924 120.400 -0.052 0.000 2.118 429 K HA 0.104 4.424 4.320 -0.000 0.000 0.240 429 K C 1.428 178.156 176.600 0.213 0.000 1.035 429 K CA -0.470 55.868 56.287 0.085 0.000 0.899 429 K CB 0.378 32.927 32.500 0.082 0.000 1.085 429 K HN 0.373 nan 8.250 nan 0.000 0.498 430 E N 0.564 120.906 120.200 0.235 0.000 2.204 430 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 430 E C 1.875 178.678 176.600 0.339 0.000 0.990 430 E CA 1.402 57.999 56.400 0.328 0.000 0.821 430 E CB -0.215 29.598 29.700 0.189 0.000 0.750 430 E HN 0.644 nan 8.360 nan 0.000 0.477 431 S N 0.028 115.877 115.700 0.249 0.000 2.402 431 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 431 S C 2.106 176.932 174.600 0.378 0.000 1.021 431 S CA 0.758 59.136 58.200 0.296 0.000 0.974 431 S CB -0.639 62.663 63.200 0.170 0.000 0.800 431 S HN 0.358 nan 8.310 nan 0.000 0.484 432 Y N 1.909 122.256 120.300 0.078 0.000 2.097 432 Y HA -0.194 4.356 4.550 -0.000 0.000 0.282 432 Y C 2.031 177.880 175.900 -0.085 0.000 1.152 432 Y CA 1.603 59.662 58.100 -0.069 0.000 1.136 432 Y CB -0.747 37.502 38.460 -0.351 0.000 0.975 432 Y HN 0.214 nan 8.280 nan 0.000 0.498 433 Y N -1.710 118.816 120.300 0.376 0.000 2.293 433 Y HA -0.217 4.332 4.550 -0.000 0.000 0.291 433 Y C 2.278 178.234 175.900 0.093 0.000 1.137 433 Y CA 1.430 59.651 58.100 0.201 0.000 1.202 433 Y CB -1.202 37.388 38.460 0.217 0.000 0.990 433 Y HN 0.435 nan 8.280 nan 0.000 0.537 434 W N -0.598 120.792 121.300 0.150 0.000 2.379 434 W HA -0.269 4.391 4.660 -0.000 0.000 0.307 434 W C 2.277 178.800 176.519 0.007 0.000 1.200 434 W CA 1.549 58.934 57.345 0.067 0.000 1.297 434 W CB -1.049 28.464 29.460 0.088 0.000 1.140 434 W HN 0.127 nan 8.180 nan 0.000 0.507 435 Y N 1.824 122.007 120.300 -0.195 0.000 2.165 435 Y HA -0.237 4.313 4.550 -0.000 0.000 0.286 435 Y C 2.853 178.384 175.900 -0.615 0.000 1.155 435 Y CA 2.611 60.394 58.100 -0.528 0.000 1.164 435 Y CB -1.050 37.318 38.460 -0.153 0.000 0.978 435 Y HN 0.021 nan 8.280 nan 0.000 0.513 436 R N 0.225 120.449 120.500 -0.461 0.000 2.103 436 R HA -0.225 4.115 4.340 -0.000 0.000 0.242 436 R C 1.815 177.801 176.300 -0.524 0.000 1.142 436 R CA 1.957 57.746 56.100 -0.518 0.000 0.960 436 R CB -0.331 29.743 30.300 -0.377 0.000 0.858 436 R HN 0.391 nan 8.270 nan 0.000 0.439 437 N N 0.045 118.453 118.700 -0.487 0.000 2.142 437 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 437 N C 1.871 176.946 175.510 -0.726 0.000 1.023 437 N CA 1.313 54.054 53.050 -0.514 0.000 0.852 437 N CB -0.297 37.945 38.487 -0.409 0.000 0.998 437 N HN 0.068 nan 8.380 nan 0.000 0.424 438 V N 1.568 120.921 119.914 -0.936 0.000 2.261 438 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 438 V C 2.577 177.958 176.094 -1.188 0.000 1.047 438 V CA 1.729 63.397 62.300 -1.053 0.000 1.015 438 V CB -0.801 30.280 31.823 -1.237 0.000 0.642 438 V HN 0.258 nan 8.190 nan 0.000 0.446 439 V N -1.885 117.175 119.914 -1.422 0.000 2.515 439 V HA -0.139 3.981 4.120 -0.000 0.000 0.250 439 V C 2.143 177.790 176.094 -0.746 0.000 1.058 439 V CA 2.295 63.682 62.300 -1.521 0.000 1.064 439 V CB -0.545 30.452 31.823 -1.377 0.000 0.675 439 V HN 0.482 nan 8.190 nan 0.000 0.461 440 S N 1.236 116.584 115.700 -0.587 0.000 2.395 440 S HA -0.026 4.444 4.470 -0.000 0.000 0.225 440 S C 1.845 176.271 174.600 -0.290 0.000 1.027 440 S CA 1.338 59.330 58.200 -0.346 0.000 0.965 440 S CB -0.481 62.541 63.200 -0.296 0.000 0.812 440 S HN 0.666 nan 8.310 nan 0.000 0.482 441 N N 1.559 119.987 118.700 -0.452 0.000 2.354 441 N HA 0.017 4.757 4.740 -0.000 0.000 0.179 441 N C 0.564 175.924 175.510 -0.250 0.000 1.021 441 N CA 0.326 53.077 53.050 -0.498 0.000 0.887 441 N CB -0.474 37.305 38.487 -1.179 0.000 0.974 441 N HN 0.516 nan 8.380 nan 0.000 0.437 442 N N -0.606 117.961 118.700 -0.221 0.000 2.829 442 N HA -0.133 4.607 4.740 -0.000 0.000 0.250 442 N C -1.303 174.471 175.510 0.440 0.000 1.090 442 N CA 0.360 53.518 53.050 0.180 0.000 0.781 442 N CB -0.826 37.870 38.487 0.347 0.000 1.124 442 N HN 0.397 nan 8.380 nan 0.000 0.559 443 W N -0.208 121.172 121.300 0.133 0.000 3.167 443 W HA 0.661 5.321 4.660 -0.000 0.000 0.324 443 W C -1.589 175.010 176.519 0.135 0.000 1.230 443 W CA -0.934 56.559 57.345 0.248 0.000 1.184 443 W CB 0.429 29.982 29.460 0.155 0.000 1.414 443 W HN -0.068 nan 8.180 nan 0.000 0.551 444 L N 1.813 123.369 121.223 0.555 0.000 2.333 444 L HA 0.686 5.026 4.340 -0.000 0.000 0.269 444 L C -0.771 176.426 176.870 0.545 0.000 1.010 444 L CA -0.476 54.590 54.840 0.377 0.000 0.818 444 L CB 2.142 44.438 42.059 0.395 0.000 1.306 444 L HN 0.579 nan 8.230 nan 0.000 0.430 445 E N 1.576 122.037 120.200 0.434 0.000 2.260 445 E HA 0.454 4.803 4.350 -0.000 0.000 0.266 445 E C -1.511 175.306 176.600 0.361 0.000 0.887 445 E CA -0.606 56.039 56.400 0.409 0.000 0.777 445 E CB 1.407 31.325 29.700 0.363 0.000 1.205 445 E HN 0.753 nan 8.360 nan 0.000 0.414 446 T N 2.204 116.982 114.554 0.374 0.000 2.837 446 T HA 0.624 4.974 4.350 -0.000 0.000 0.285 446 T C 0.060 174.871 174.700 0.185 0.000 0.984 446 T CA -0.824 61.441 62.100 0.275 0.000 1.049 446 T CB 1.307 70.355 68.868 0.299 0.000 0.947 446 T HN 0.404 nan 8.240 nan 0.000 0.472 447 R N 0.846 121.430 120.500 0.140 0.000 2.867 447 R HA 0.577 4.917 4.340 -0.000 0.000 0.268 447 R C -0.152 176.191 176.300 0.073 0.000 1.014 447 R CA -1.117 55.043 56.100 0.099 0.000 0.946 447 R CB 2.644 33.004 30.300 0.100 0.000 1.208 447 R HN 0.667 nan 8.270 nan 0.000 0.477 448 R N 0.000 120.532 120.500 0.054 0.000 2.786 448 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 448 R CA 0.000 56.124 56.100 0.040 0.000 0.921 448 R CB 0.000 30.319 30.300 0.031 0.000 0.687 448 R HN 0.000 nan 8.270 nan 0.000 0.535