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 1qpg_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSSKLSVQD LDLKDKRVFI RVDFNVPLDG KKITSNQRIV AALPTIKYVL DATA SEQUENCE EHHPRYVVLA SHLGQPNGER NEKYSLAPVA KELQSLLGKD VTFLNDCVGP DATA SEQUENCE EVEAAVKASA PGSVILLENL RYHIEEEGSR KVDGQKVKAS KEDVQKFRHE DATA SEQUENCE LSSLADVYIN DAFGTAHRAH SSMVGFDLPQ RAAGFLLEKE LKYFGKALEN DATA SEQUENCE PTRPFLAILG GAKVADKIQL IDNLLDKVDS IIIGGGMAFT FKKVLENTEI DATA SEQUENCE GDSIFDKAGA EIVPKLMEKA KAKGVEVVLP VDFIIADAFS ADANTKTVTD DATA SEQUENCE KEGIPAGWQG LDNGPESRKL FAATVAKAKT IVWNGPPGVF EFEKFAAGTK DATA SEQUENCE ALLDEVVKSS AAGNTVIIGG GDTATVAKKY GVTDKISHVS TGGGASLELL DATA SEQUENCE EGKELPGVAF LSEKK 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.615 174.600 0.025 0.000 1.055 1 S CA 0.000 58.209 58.200 0.016 0.000 1.107 1 S CB 0.000 63.203 63.200 0.004 0.000 0.593 2 L N 1.557 122.802 121.223 0.036 0.000 2.265 2 L HA -0.114 4.253 4.340 0.044 0.000 0.215 2 L C 2.279 179.172 176.870 0.038 0.000 1.117 2 L CA 1.578 56.451 54.840 0.055 0.000 0.782 2 L CB -0.379 41.728 42.059 0.081 0.000 0.914 2 L HN 0.817 nan 8.230 nan 0.000 0.441 3 S N -2.102 113.606 115.700 0.013 0.000 2.558 3 S HA -0.018 4.478 4.470 0.044 0.000 0.217 3 S C 1.849 176.445 174.600 -0.007 0.000 0.975 3 S CA 0.366 58.562 58.200 -0.006 0.000 0.912 3 S CB -0.106 63.076 63.200 -0.030 0.000 0.776 3 S HN 0.477 nan 8.310 nan 0.000 0.526 4 S N 0.734 116.434 115.700 0.001 0.000 2.528 4 S HA 0.208 4.705 4.470 0.044 0.000 0.219 4 S C 0.656 175.256 174.600 -0.001 0.000 0.985 4 S CA -0.359 57.839 58.200 -0.003 0.000 0.914 4 S CB -0.205 62.994 63.200 -0.002 0.000 0.776 4 S HN 0.161 nan 8.310 nan 0.000 0.526 5 K N 1.523 121.927 120.400 0.007 0.000 2.336 5 K HA 0.203 4.550 4.320 0.044 0.000 0.262 5 K C -0.102 176.495 176.600 -0.005 0.000 0.992 5 K CA -0.515 55.776 56.287 0.007 0.000 0.927 5 K CB 0.200 32.715 32.500 0.025 0.000 0.956 5 K HN 0.267 nan 8.250 nan 0.000 0.495 6 L N 0.942 122.159 121.223 -0.010 0.000 2.453 6 L HA 0.031 4.398 4.340 0.044 0.000 0.272 6 L C 0.350 177.196 176.870 -0.039 0.000 1.182 6 L CA 0.730 55.557 54.840 -0.021 0.000 0.858 6 L CB 0.920 42.968 42.059 -0.019 0.000 1.120 6 L HN 0.639 nan 8.230 nan 0.000 0.474 7 S N 2.678 118.343 115.700 -0.058 0.000 2.593 7 S HA 0.365 4.861 4.470 0.044 0.000 0.297 7 S C 1.158 175.655 174.600 -0.172 0.000 1.112 7 S CA -0.667 57.463 58.200 -0.116 0.000 1.043 7 S CB 1.556 64.700 63.200 -0.094 0.000 1.054 7 S HN 0.512 nan 8.310 nan 0.000 0.516 8 V N 3.813 123.534 119.914 -0.322 0.000 2.370 8 V HA -0.201 3.945 4.120 0.044 0.000 0.252 8 V C 2.601 178.532 176.094 -0.272 0.000 1.068 8 V CA 2.464 64.545 62.300 -0.366 0.000 1.061 8 V CB -0.874 30.525 31.823 -0.707 0.000 0.656 8 V HN 0.977 nan 8.190 nan 0.000 0.455 9 Q N -0.681 118.917 119.800 -0.337 0.000 2.439 9 Q HA -0.200 4.166 4.340 0.044 0.000 0.211 9 Q C 1.458 177.487 176.000 0.049 0.000 0.978 9 Q CA 1.418 57.148 55.803 -0.122 0.000 0.897 9 Q CB 0.014 28.716 28.738 -0.060 0.000 0.956 9 Q HN 0.697 nan 8.270 nan 0.000 0.483 10 D N -0.817 119.588 120.400 0.008 0.000 2.392 10 D HA 0.067 4.734 4.640 0.044 0.000 0.206 10 D C 0.086 176.415 176.300 0.048 0.000 1.046 10 D CA 0.110 54.130 54.000 0.033 0.000 0.865 10 D CB 0.356 41.160 40.800 0.006 0.000 0.969 10 D HN 0.259 nan 8.370 nan 0.000 0.509 11 L N 1.427 122.681 121.223 0.050 0.000 2.439 11 L HA 0.150 4.517 4.340 0.044 0.000 0.269 11 L C 0.580 177.514 176.870 0.106 0.000 1.179 11 L CA -0.077 54.800 54.840 0.062 0.000 0.828 11 L CB 0.526 42.611 42.059 0.043 0.000 1.106 11 L HN -0.226 nan 8.230 nan 0.000 0.467 12 D N 2.613 123.057 120.400 0.075 0.000 2.428 12 D HA 0.261 4.927 4.640 0.044 0.000 0.221 12 D C 0.504 176.850 176.300 0.077 0.000 1.123 12 D CA -0.170 53.872 54.000 0.070 0.000 0.869 12 D CB 1.286 42.109 40.800 0.038 0.000 1.032 12 D HN 0.403 nan 8.370 nan 0.000 0.506 13 L N 2.695 123.989 121.223 0.118 0.000 2.477 13 L HA 0.157 4.524 4.340 0.044 0.000 0.220 13 L C 1.532 178.449 176.870 0.079 0.000 1.106 13 L CA -0.064 54.838 54.840 0.103 0.000 0.851 13 L CB -0.126 42.016 42.059 0.138 0.000 0.994 13 L HN 0.180 nan 8.230 nan 0.000 0.462 14 K N 1.821 122.265 120.400 0.075 0.000 2.504 14 K HA -0.136 4.210 4.320 0.044 0.000 0.278 14 K C -0.117 176.509 176.600 0.043 0.000 1.025 14 K CA 0.516 56.844 56.287 0.069 0.000 1.093 14 K CB 0.183 32.717 32.500 0.056 0.000 0.873 14 K HN 0.167 nan 8.250 nan 0.000 0.483 15 D N 1.615 122.042 120.400 0.045 0.000 2.983 15 D HA -0.182 4.485 4.640 0.044 0.000 0.225 15 D C -0.511 175.769 176.300 -0.035 0.000 1.174 15 D CA 1.229 55.233 54.000 0.005 0.000 0.831 15 D CB -0.345 40.458 40.800 0.005 0.000 1.104 15 D HN 0.448 nan 8.370 nan 0.000 0.421 16 K N 0.244 120.627 120.400 -0.028 0.000 2.098 16 K HA 0.419 4.766 4.320 0.044 0.000 0.258 16 K C 0.797 177.325 176.600 -0.121 0.000 0.973 16 K CA -0.534 55.722 56.287 -0.050 0.000 0.898 16 K CB 1.136 33.636 32.500 -0.001 0.000 1.057 16 K HN 0.054 nan 8.250 nan 0.000 0.447 17 R N 1.233 121.637 120.500 -0.161 0.000 2.296 17 R HA 0.242 4.608 4.340 0.044 0.000 0.327 17 R C -0.310 176.009 176.300 0.032 0.000 1.137 17 R CA -0.450 55.489 56.100 -0.268 0.000 1.020 17 R CB 0.272 30.371 30.300 -0.334 0.000 1.110 17 R HN 0.179 nan 8.270 nan 0.000 0.499 18 V N 4.077 124.046 119.914 0.092 0.000 2.546 18 V HA 0.280 4.426 4.120 0.044 0.000 0.284 18 V C -0.242 175.987 176.094 0.226 0.000 1.050 18 V CA -0.453 61.930 62.300 0.138 0.000 0.981 18 V CB 0.759 32.625 31.823 0.072 0.000 0.990 18 V HN 0.459 nan 8.190 nan 0.000 0.474 19 F N 5.843 125.818 119.950 0.041 0.000 2.507 19 F HA 0.747 5.299 4.527 0.041 0.000 0.325 19 F C -0.547 175.140 175.800 -0.189 0.000 1.116 19 F CA -0.949 57.055 58.000 0.007 0.000 0.930 19 F CB 1.290 40.353 39.000 0.106 0.000 1.146 19 F HN 0.338 nan 8.300 nan 0.000 0.447 20 I N 6.530 126.823 120.570 -0.462 0.000 2.439 20 I HA 0.402 4.599 4.170 0.044 0.000 0.285 20 I C -0.545 175.269 176.117 -0.505 0.000 1.021 20 I CA -0.966 60.092 61.300 -0.404 0.000 1.091 20 I CB 1.548 39.371 38.000 -0.296 0.000 1.242 20 I HN 0.421 nan 8.210 nan 0.000 0.439 21 R N 6.365 126.681 120.500 -0.307 0.000 2.196 21 R HA 0.507 4.873 4.340 0.044 0.000 0.340 21 R C -0.869 175.309 176.300 -0.203 0.000 1.043 21 R CA -0.264 55.756 56.100 -0.133 0.000 0.883 21 R CB 1.015 31.367 30.300 0.088 0.000 1.078 21 R HN 0.584 nan 8.270 nan 0.000 0.462 22 V N 0.238 119.968 119.914 -0.307 0.000 3.103 22 V HA 0.468 4.614 4.120 0.044 0.000 0.318 22 V C -0.187 175.728 176.094 -0.298 0.000 1.114 22 V CA -1.105 60.954 62.300 -0.401 0.000 1.020 22 V CB 2.105 33.411 31.823 -0.861 0.000 1.085 22 V HN 0.511 nan 8.190 nan 0.000 0.446 23 D N 1.335 121.625 120.400 -0.183 0.000 2.499 23 D HA 0.359 5.026 4.640 0.044 0.000 0.225 23 D C -0.611 175.767 176.300 0.129 0.000 1.124 23 D CA -0.479 53.511 54.000 -0.016 0.000 0.938 23 D CB 0.123 40.968 40.800 0.074 0.000 1.014 23 D HN 0.420 nan 8.370 nan 0.000 0.517 24 F N 1.956 121.870 119.950 -0.059 0.000 2.925 24 F HA 0.228 4.781 4.527 0.043 0.000 0.302 24 F C 1.059 176.794 175.800 -0.108 0.000 1.189 24 F CA -0.874 57.089 58.000 -0.062 0.000 1.346 24 F CB -0.703 38.269 39.000 -0.046 0.000 0.954 24 F HN 0.225 nan 8.300 nan 0.000 0.506 25 N N 1.804 120.515 118.700 0.018 0.000 3.245 25 N HA 0.112 4.878 4.740 0.044 0.000 0.296 25 N C -0.347 175.167 175.510 0.006 0.000 1.254 25 N CA 0.033 53.031 53.050 -0.087 0.000 1.190 25 N CB -0.019 38.347 38.487 -0.201 0.000 1.460 25 N HN 0.073 nan 8.380 nan 0.000 0.538 26 V N -0.164 119.763 119.914 0.021 0.000 2.785 26 V HA 0.691 4.837 4.120 0.044 0.000 0.300 26 V C -2.253 173.857 176.094 0.027 0.000 1.062 26 V CA -2.084 60.226 62.300 0.016 0.000 1.029 26 V CB 0.825 32.637 31.823 -0.017 0.000 1.024 26 V HN 0.221 nan 8.190 nan 0.000 0.477 27 P HA 0.478 nan 4.420 nan 0.000 0.276 27 P C -0.818 176.496 177.300 0.022 0.000 1.243 27 P CA -0.004 63.118 63.100 0.037 0.000 0.768 27 P CB 0.548 32.266 31.700 0.029 0.000 0.856 28 L N 2.723 123.965 121.223 0.032 0.000 2.333 28 L HA 0.589 4.955 4.340 0.044 0.000 0.269 28 L C -0.154 176.717 176.870 0.003 0.000 1.010 28 L CA -0.542 54.302 54.840 0.008 0.000 0.818 28 L CB 2.081 44.143 42.059 0.005 0.000 1.306 28 L HN 0.292 nan 8.230 nan 0.000 0.430 29 D N 0.726 121.118 120.400 -0.012 0.000 2.479 29 D HA 0.454 5.120 4.640 0.044 0.000 0.246 29 D C 0.323 176.608 176.300 -0.024 0.000 1.336 29 D CA 0.206 54.198 54.000 -0.014 0.000 0.967 29 D CB 1.368 42.163 40.800 -0.008 0.000 1.275 29 D HN 0.757 nan 8.370 nan 0.000 0.577 30 G N 3.509 112.290 108.800 -0.032 0.000 2.295 30 G HA2 -0.318 3.668 3.960 0.044 0.000 0.287 30 G HA3 -0.318 3.668 3.960 0.044 0.000 0.287 30 G C 0.402 175.279 174.900 -0.038 0.000 1.055 30 G CA 0.467 45.546 45.100 -0.035 0.000 0.922 30 G HN 0.650 nan 8.290 nan 0.000 0.503 31 K N -2.007 118.365 120.400 -0.045 0.000 3.125 31 K HA -0.152 4.195 4.320 0.044 0.000 0.268 31 K C 0.351 176.925 176.600 -0.044 0.000 1.078 31 K CA 1.661 57.921 56.287 -0.045 0.000 0.775 31 K CB -0.894 31.580 32.500 -0.044 0.000 1.253 31 K HN 0.659 nan 8.250 nan 0.000 0.486 32 K N 0.026 120.402 120.400 -0.038 0.000 2.565 32 K HA 0.375 4.722 4.320 0.044 0.000 0.251 32 K C -0.233 176.347 176.600 -0.035 0.000 0.956 32 K CA -0.669 55.594 56.287 -0.040 0.000 0.809 32 K CB 1.146 33.623 32.500 -0.038 0.000 1.267 32 K HN 0.114 nan 8.250 nan 0.000 0.438 33 I N 3.305 123.849 120.570 -0.044 0.000 2.691 33 I HA -0.115 4.082 4.170 0.044 0.000 0.288 33 I C 1.830 177.928 176.117 -0.032 0.000 1.143 33 I CA 0.303 61.579 61.300 -0.041 0.000 1.364 33 I CB -0.097 37.864 38.000 -0.064 0.000 1.435 33 I HN 0.655 nan 8.210 nan 0.000 0.551 34 T N 0.610 115.153 114.554 -0.019 0.000 2.915 34 T HA -0.083 4.294 4.350 0.044 0.000 0.269 34 T C 0.838 175.529 174.700 -0.015 0.000 1.071 34 T CA 0.584 62.676 62.100 -0.014 0.000 1.132 34 T CB 0.133 68.999 68.868 -0.004 0.000 0.878 34 T HN 0.502 nan 8.240 nan 0.000 0.479 35 S N 1.750 117.440 115.700 -0.016 0.000 2.677 35 S HA 0.413 4.909 4.470 0.044 0.000 0.283 35 S C -0.048 174.535 174.600 -0.028 0.000 1.159 35 S CA -0.854 57.336 58.200 -0.017 0.000 1.001 35 S CB 0.984 64.181 63.200 -0.004 0.000 1.032 35 S HN 0.478 nan 8.310 nan 0.000 0.487 36 N N 4.423 123.100 118.700 -0.038 0.000 2.235 36 N HA 0.020 4.787 4.740 0.044 0.000 0.209 36 N C 1.131 176.616 175.510 -0.041 0.000 1.122 36 N CA -0.183 52.831 53.050 -0.059 0.000 0.845 36 N CB 0.001 38.443 38.487 -0.075 0.000 1.004 36 N HN 0.782 nan 8.380 nan 0.000 0.499 37 Q N 1.354 121.144 119.800 -0.018 0.000 2.062 37 Q HA -0.148 4.218 4.340 0.044 0.000 0.209 37 Q C 1.564 177.573 176.000 0.016 0.000 0.996 37 Q CA 1.731 57.532 55.803 -0.004 0.000 0.859 37 Q CB 0.032 28.771 28.738 0.001 0.000 0.920 37 Q HN 0.388 nan 8.270 nan 0.000 0.415 38 R N -0.205 120.315 120.500 0.033 0.000 2.120 38 R HA -0.104 4.263 4.340 0.044 0.000 0.234 38 R C 2.336 178.719 176.300 0.139 0.000 1.123 38 R CA 1.527 57.681 56.100 0.091 0.000 0.975 38 R CB -0.245 30.123 30.300 0.113 0.000 0.866 38 R HN 0.393 nan 8.270 nan 0.000 0.446 39 I N -0.122 120.450 120.570 0.004 0.000 2.202 39 I HA -0.239 3.958 4.170 0.044 0.000 0.242 39 I C 2.151 178.278 176.117 0.017 0.000 1.091 39 I CA 1.013 62.235 61.300 -0.130 0.000 1.368 39 I CB -0.249 37.520 38.000 -0.386 0.000 1.058 39 I HN -0.038 nan 8.210 nan 0.000 0.410 40 V N 1.272 121.184 119.914 -0.003 0.000 2.332 40 V HA -0.324 3.823 4.120 0.044 0.000 0.248 40 V C 2.776 178.900 176.094 0.050 0.000 1.055 40 V CA 2.052 64.360 62.300 0.014 0.000 1.038 40 V CB -1.138 30.683 31.823 -0.004 0.000 0.651 40 V HN 0.509 nan 8.190 nan 0.000 0.450 41 A N 0.049 122.907 122.820 0.063 0.000 1.940 41 A HA -0.140 4.206 4.320 0.044 0.000 0.219 41 A C 2.330 179.975 177.584 0.101 0.000 1.176 41 A CA 2.088 54.167 52.037 0.069 0.000 0.631 41 A CB -0.694 18.346 19.000 0.067 0.000 0.814 41 A HN 0.622 nan 8.150 nan 0.000 0.446 42 A N -0.555 122.360 122.820 0.159 0.000 2.168 42 A HA 0.173 4.520 4.320 0.044 0.000 0.215 42 A C 1.988 179.663 177.584 0.152 0.000 1.152 42 A CA 0.887 53.028 52.037 0.173 0.000 0.716 42 A CB -0.509 18.677 19.000 0.309 0.000 0.794 42 A HN 0.488 nan 8.150 nan 0.000 0.465 43 L N -0.451 120.851 121.223 0.133 0.000 2.042 43 L HA -0.155 4.211 4.340 0.044 0.000 0.210 43 L C -0.385 176.553 176.870 0.113 0.000 1.076 43 L CA 1.599 56.504 54.840 0.109 0.000 0.749 43 L CB -1.707 40.394 42.059 0.071 0.000 0.893 43 L HN 0.229 nan 8.230 nan 0.000 0.432 44 P HA -0.164 nan 4.420 nan 0.000 0.215 44 P C 1.639 179.128 177.300 0.314 0.000 1.157 44 P CA 1.614 64.805 63.100 0.152 0.000 0.874 44 P CB -0.077 31.673 31.700 0.083 0.000 0.790 45 T N -0.306 114.439 114.554 0.319 0.000 2.643 45 T HA -0.128 4.248 4.350 0.044 0.000 0.264 45 T C 1.782 176.558 174.700 0.127 0.000 1.045 45 T CA 1.231 63.450 62.100 0.198 0.000 1.155 45 T CB -1.015 67.860 68.868 0.012 0.000 0.863 45 T HN 0.051 nan 8.240 nan 0.000 0.420 46 I N 0.885 121.509 120.570 0.090 0.000 2.151 46 I HA -0.258 3.938 4.170 0.044 0.000 0.243 46 I C 2.567 178.729 176.117 0.075 0.000 1.080 46 I CA 1.577 62.916 61.300 0.065 0.000 1.339 46 I CB -0.427 37.621 38.000 0.079 0.000 1.039 46 I HN 0.257 nan 8.210 nan 0.000 0.409 47 K N -0.186 120.275 120.400 0.100 0.000 2.097 47 K HA -0.208 4.138 4.320 0.044 0.000 0.205 47 K C 2.219 178.856 176.600 0.062 0.000 1.050 47 K CA 1.413 57.745 56.287 0.074 0.000 0.938 47 K CB -0.336 32.207 32.500 0.072 0.000 0.718 47 K HN 0.255 nan 8.250 nan 0.000 0.442 48 Y N 1.626 121.934 120.300 0.012 0.000 2.181 48 Y HA -0.248 4.328 4.550 0.043 0.000 0.288 48 Y C 1.987 177.703 175.900 -0.307 0.000 1.146 48 Y CA 1.066 59.130 58.100 -0.059 0.000 1.164 48 Y CB -0.235 38.346 38.460 0.202 0.000 0.982 48 Y HN -0.252 nan 8.280 nan 0.000 0.515 49 V N -0.152 119.777 119.914 0.024 0.000 2.261 49 V HA -0.309 3.837 4.120 0.044 0.000 0.246 49 V C 2.347 178.344 176.094 -0.163 0.000 1.047 49 V CA 1.763 64.010 62.300 -0.088 0.000 1.015 49 V CB -0.915 30.906 31.823 -0.002 0.000 0.642 49 V HN 0.359 nan 8.190 nan 0.000 0.446 50 L N 0.112 121.285 121.223 -0.083 0.000 2.189 50 L HA -0.203 4.163 4.340 0.044 0.000 0.214 50 L C 2.358 179.152 176.870 -0.126 0.000 1.097 50 L CA 1.754 56.562 54.840 -0.053 0.000 0.764 50 L CB -1.047 41.011 42.059 -0.002 0.000 0.900 50 L HN 0.470 nan 8.230 nan 0.000 0.436 51 E N -1.875 118.192 120.200 -0.221 0.000 2.418 51 E HA -0.145 4.231 4.350 0.044 0.000 0.197 51 E C 0.867 177.274 176.600 -0.321 0.000 1.026 51 E CA 0.427 56.676 56.400 -0.252 0.000 0.862 51 E CB 0.006 29.585 29.700 -0.201 0.000 0.799 51 E HN 0.568 nan 8.360 nan 0.000 0.518 52 H N -0.263 118.528 119.070 -0.465 0.000 2.517 52 H HA 0.102 4.684 4.556 0.044 0.000 0.282 52 H C -0.462 174.687 175.328 -0.299 0.000 1.023 52 H CA -0.263 55.541 56.048 -0.407 0.000 1.169 52 H CB -0.271 29.362 29.762 -0.215 0.000 1.454 52 H HN 0.147 nan 8.280 nan 0.000 0.556 53 H N -0.786 118.338 119.070 0.090 0.000 2.680 53 H HA -0.112 4.470 4.556 0.044 0.000 0.328 53 H C -2.367 172.987 175.328 0.043 0.000 1.139 53 H CA 0.353 56.432 56.048 0.052 0.000 1.124 53 H CB -1.709 28.073 29.762 0.033 0.000 1.584 53 H HN 0.423 nan 8.280 nan 0.000 0.410 54 P HA 0.045 nan 4.420 nan 0.000 0.274 54 P C 1.122 178.451 177.300 0.048 0.000 1.256 54 P CA -0.320 62.817 63.100 0.061 0.000 0.795 54 P CB 1.080 32.811 31.700 0.051 0.000 1.038 55 R N 1.234 121.710 120.500 -0.040 0.000 2.115 55 R HA -0.087 4.279 4.340 0.044 0.000 0.230 55 R C 0.204 176.519 176.300 0.024 0.000 1.111 55 R CA 1.653 57.705 56.100 -0.080 0.000 0.976 55 R CB -0.856 29.298 30.300 -0.243 0.000 0.870 55 R HN 0.684 nan 8.270 nan 0.000 0.445 56 Y N -5.803 114.529 120.300 0.053 0.000 2.765 56 Y HA 0.490 5.066 4.550 0.044 0.000 0.350 56 Y C -1.969 173.953 175.900 0.037 0.000 1.196 56 Y CA -2.206 55.920 58.100 0.044 0.000 1.119 56 Y CB 0.500 38.985 38.460 0.042 0.000 1.368 56 Y HN -0.302 nan 8.280 nan 0.000 0.463 57 V N 2.510 122.629 119.914 0.342 0.000 2.443 57 V HA 0.596 4.742 4.120 0.044 0.000 0.293 57 V C -0.825 175.310 176.094 0.067 0.000 1.021 57 V CA -0.817 61.593 62.300 0.183 0.000 0.848 57 V CB 1.432 33.303 31.823 0.079 0.000 0.998 57 V HN 0.717 nan 8.190 nan 0.000 0.424 58 V N 6.951 126.881 119.914 0.027 0.000 2.394 58 V HA 0.483 4.629 4.120 0.044 0.000 0.282 58 V C -0.102 175.763 176.094 -0.381 0.000 1.031 58 V CA -0.386 61.826 62.300 -0.147 0.000 0.881 58 V CB 1.521 33.313 31.823 -0.050 0.000 0.982 58 V HN 0.619 nan 8.190 nan 0.000 0.451 59 L N 4.715 125.751 121.223 -0.311 0.000 2.317 59 L HA 0.918 5.284 4.340 0.044 0.000 0.281 59 L C 0.117 176.774 176.870 -0.354 0.000 1.024 59 L CA -0.372 54.243 54.840 -0.375 0.000 0.810 59 L CB 1.735 43.695 42.059 -0.166 0.000 1.240 59 L HN 0.725 nan 8.230 nan 0.000 0.427 60 A N 2.202 124.760 122.820 -0.438 0.000 2.498 60 A HA 0.903 5.249 4.320 0.044 0.000 0.298 60 A C -0.702 176.826 177.584 -0.093 0.000 1.075 60 A CA -0.400 51.536 52.037 -0.167 0.000 0.714 60 A CB 2.258 21.253 19.000 -0.008 0.000 1.299 60 A HN 0.619 nan 8.150 nan 0.000 0.407 61 S N -0.231 115.490 115.700 0.035 0.000 2.655 61 S HA 0.644 5.140 4.470 0.044 0.000 0.266 61 S C -1.580 173.109 174.600 0.149 0.000 1.149 61 S CA -0.372 57.868 58.200 0.066 0.000 0.818 61 S CB 0.914 64.080 63.200 -0.057 0.000 1.130 61 S HN 1.734 nan 8.310 nan 0.000 0.476 62 H N 0.929 120.044 119.070 0.074 0.000 2.797 62 H HA 0.879 5.460 4.556 0.043 0.000 0.362 62 H C -1.465 173.899 175.328 0.060 0.000 1.183 62 H CA -1.060 55.020 56.048 0.053 0.000 1.197 62 H CB 1.298 31.095 29.762 0.058 0.000 1.835 62 H HN 0.699 nan 8.280 nan 0.000 0.567 63 L N 0.874 122.052 121.223 -0.074 0.000 2.526 63 L HA 0.473 4.840 4.340 0.044 0.000 0.263 63 L C 0.429 177.298 176.870 -0.001 0.000 0.943 63 L CA 0.559 55.359 54.840 -0.066 0.000 0.859 63 L CB 1.499 43.582 42.059 0.040 0.000 1.313 63 L HN 1.214 nan 8.230 nan 0.000 0.406 64 G N 3.798 112.586 108.800 -0.020 0.000 2.598 64 G HA2 -0.302 3.684 3.960 0.044 0.000 0.269 64 G HA3 -0.302 3.684 3.960 0.044 0.000 0.269 64 G C -0.627 174.022 174.900 -0.417 0.000 1.289 64 G CA 0.559 45.496 45.100 -0.271 0.000 0.926 64 G HN 0.836 nan 8.290 nan 0.000 0.567 65 Q N -0.085 119.220 119.800 -0.825 0.000 2.907 65 Q HA 0.521 4.887 4.340 0.044 0.000 0.262 65 Q C -2.013 173.731 176.000 -0.426 0.000 0.997 65 Q CA -1.276 54.274 55.803 -0.420 0.000 0.797 65 Q CB 1.749 30.372 28.738 -0.191 0.000 1.228 65 Q HN 0.347 nan 8.270 nan 0.000 0.466 66 P HA -0.223 nan 4.420 nan 0.000 0.218 66 P C -0.376 176.972 177.300 0.080 0.000 1.149 66 P CA 0.867 64.030 63.100 0.106 0.000 0.817 66 P CB 0.229 32.140 31.700 0.352 0.000 0.785 67 N N -2.041 116.667 118.700 0.013 0.000 2.862 67 N HA -0.140 4.626 4.740 0.044 0.000 0.246 67 N C 0.319 175.825 175.510 -0.006 0.000 1.101 67 N CA 0.038 53.085 53.050 -0.005 0.000 0.679 67 N CB -1.589 36.900 38.487 0.003 0.000 0.986 67 N HN 0.312 nan 8.380 nan 0.000 0.557 68 G N 0.818 109.619 108.800 0.001 0.000 2.356 68 G HA2 -0.294 3.692 3.960 0.044 0.000 0.296 68 G HA3 -0.294 3.692 3.960 0.044 0.000 0.296 68 G C -0.378 174.497 174.900 -0.042 0.000 1.022 68 G CA 1.303 46.387 45.100 -0.026 0.000 0.961 68 G HN 0.786 nan 8.290 nan 0.000 0.510 69 E N -0.873 119.314 120.200 -0.022 0.000 2.352 69 E HA 0.397 4.774 4.350 0.044 0.000 0.280 69 E C 0.001 176.467 176.600 -0.224 0.000 0.930 69 E CA -1.167 55.175 56.400 -0.096 0.000 0.765 69 E CB 1.069 30.736 29.700 -0.056 0.000 1.219 69 E HN 0.207 nan 8.360 nan 0.000 0.434 70 R N 3.024 123.283 120.500 -0.402 0.000 2.345 70 R HA 0.119 4.485 4.340 0.044 0.000 0.331 70 R C -0.268 175.678 176.300 -0.590 0.000 1.067 70 R CA 0.194 55.779 56.100 -0.860 0.000 0.962 70 R CB -0.064 29.900 30.300 -0.560 0.000 0.987 70 R HN 0.375 nan 8.270 nan 0.000 0.451 71 N N 2.362 120.700 118.700 -0.603 0.000 2.491 71 N HA 0.035 4.801 4.740 0.044 0.000 0.274 71 N C 0.172 175.714 175.510 0.054 0.000 1.023 71 N CA -0.331 52.656 53.050 -0.106 0.000 0.902 71 N CB 1.140 39.707 38.487 0.133 0.000 1.267 71 N HN 0.444 nan 8.380 nan 0.000 0.503 72 E N 2.074 122.278 120.200 0.007 0.000 2.219 72 E HA -0.265 4.111 4.350 0.044 0.000 0.198 72 E C 1.410 178.040 176.600 0.049 0.000 0.998 72 E CA 1.079 57.523 56.400 0.073 0.000 0.818 72 E CB 0.158 29.869 29.700 0.019 0.000 0.741 72 E HN 0.591 nan 8.360 nan 0.000 0.477 73 K N 0.374 120.731 120.400 -0.072 0.000 2.211 73 K HA -0.160 4.186 4.320 0.044 0.000 0.204 73 K C 0.300 176.659 176.600 -0.402 0.000 1.047 73 K CA 1.101 57.206 56.287 -0.303 0.000 0.935 73 K CB 0.093 32.276 32.500 -0.528 0.000 0.728 73 K HN 0.193 nan 8.250 nan 0.000 0.452 74 Y N 0.122 120.529 120.300 0.179 0.000 2.736 74 Y HA 0.244 4.819 4.550 0.042 0.000 0.293 74 Y C 0.080 176.070 175.900 0.151 0.000 1.062 74 Y CA -0.624 57.572 58.100 0.160 0.000 1.247 74 Y CB 0.571 39.137 38.460 0.176 0.000 1.200 74 Y HN -0.110 nan 8.280 nan 0.000 0.552 75 S N 0.332 116.196 115.700 0.274 0.000 2.580 75 S HA 0.235 4.732 4.470 0.044 0.000 0.274 75 S C 0.937 175.606 174.600 0.116 0.000 1.329 75 S CA -0.406 57.941 58.200 0.246 0.000 1.036 75 S CB 0.618 63.973 63.200 0.257 0.000 0.919 75 S HN 0.586 nan 8.310 nan 0.000 0.515 76 L N 3.914 125.219 121.223 0.137 0.000 2.591 76 L HA 0.136 4.503 4.340 0.044 0.000 0.228 76 L C 2.389 179.074 176.870 -0.309 0.000 1.133 76 L CA 0.374 55.241 54.840 0.044 0.000 0.880 76 L CB -0.854 41.339 42.059 0.224 0.000 1.033 76 L HN 0.898 nan 8.230 nan 0.000 0.450 77 A N 1.787 124.298 122.820 -0.515 0.000 1.859 77 A HA -0.166 4.181 4.320 0.044 0.000 0.217 77 A C -0.011 177.272 177.584 -0.501 0.000 1.198 77 A CA 1.824 53.307 52.037 -0.923 0.000 0.629 77 A CB -1.831 16.883 19.000 -0.477 0.000 0.830 77 A HN 0.278 nan 8.150 nan 0.000 0.446 78 P HA -0.148 nan 4.420 nan 0.000 0.216 78 P C 1.652 178.829 177.300 -0.205 0.000 1.153 78 P CA 1.853 64.839 63.100 -0.191 0.000 0.858 78 P CB -0.408 31.218 31.700 -0.123 0.000 0.789 79 V N 0.845 120.633 119.914 -0.210 0.000 2.332 79 V HA -0.271 3.875 4.120 0.044 0.000 0.248 79 V C 2.840 178.787 176.094 -0.245 0.000 1.055 79 V CA 2.250 64.410 62.300 -0.232 0.000 1.038 79 V CB -1.830 29.877 31.823 -0.194 0.000 0.651 79 V HN 0.125 nan 8.190 nan 0.000 0.450 80 A N -0.160 122.511 122.820 -0.247 0.000 1.908 80 A HA -0.288 4.058 4.320 0.044 0.000 0.218 80 A C 2.299 179.800 177.584 -0.139 0.000 1.181 80 A CA 2.306 54.241 52.037 -0.169 0.000 0.627 80 A CB -0.465 18.377 19.000 -0.264 0.000 0.818 80 A HN 0.553 nan 8.150 nan 0.000 0.445 81 K N -0.776 119.524 120.400 -0.166 0.000 2.057 81 K HA -0.142 4.205 4.320 0.044 0.000 0.206 81 K C 2.121 178.658 176.600 -0.106 0.000 1.050 81 K CA 1.475 57.694 56.287 -0.114 0.000 0.935 81 K CB -0.099 32.334 32.500 -0.112 0.000 0.715 81 K HN 0.540 nan 8.250 nan 0.000 0.439 82 E N 1.059 121.179 120.200 -0.134 0.000 2.110 82 E HA -0.195 4.182 4.350 0.044 0.000 0.193 82 E C 1.776 178.296 176.600 -0.133 0.000 0.988 82 E CA 0.903 57.225 56.400 -0.131 0.000 0.804 82 E CB -0.144 29.460 29.700 -0.160 0.000 0.745 82 E HN 0.166 nan 8.360 nan 0.000 0.458 83 L N 0.700 121.823 121.223 -0.166 0.000 2.056 83 L HA -0.131 4.236 4.340 0.044 0.000 0.207 83 L C 2.453 179.286 176.870 -0.062 0.000 1.078 83 L CA 2.135 56.891 54.840 -0.140 0.000 0.749 83 L CB -0.713 41.249 42.059 -0.162 0.000 0.901 83 L HN 0.277 nan 8.230 nan 0.000 0.433 84 Q N -0.931 118.839 119.800 -0.049 0.000 2.061 84 Q HA -0.213 4.154 4.340 0.044 0.000 0.204 84 Q C 2.119 178.105 176.000 -0.023 0.000 0.984 84 Q CA 2.374 58.164 55.803 -0.022 0.000 0.846 84 Q CB -0.071 28.655 28.738 -0.019 0.000 0.902 84 Q HN 0.646 nan 8.270 nan 0.000 0.421 85 S N 0.356 116.033 115.700 -0.037 0.000 2.343 85 S HA -0.140 4.356 4.470 0.044 0.000 0.219 85 S C 1.751 176.334 174.600 -0.028 0.000 1.033 85 S CA 1.043 59.224 58.200 -0.032 0.000 1.014 85 S CB -0.342 62.834 63.200 -0.041 0.000 0.915 85 S HN 0.274 nan 8.310 nan 0.000 0.435 86 L N 0.881 122.080 121.223 -0.040 0.000 2.131 86 L HA 0.030 4.396 4.340 0.044 0.000 0.210 86 L C 2.047 178.908 176.870 -0.015 0.000 1.092 86 L CA 1.264 56.084 54.840 -0.033 0.000 0.759 86 L CB -0.807 41.221 42.059 -0.053 0.000 0.903 86 L HN 0.293 nan 8.230 nan 0.000 0.435 87 L N -0.440 120.777 121.223 -0.009 0.000 2.249 87 L HA 0.295 4.662 4.340 0.044 0.000 0.207 87 L C 1.341 178.218 176.870 0.011 0.000 1.090 87 L CA 1.097 55.943 54.840 0.009 0.000 0.802 87 L CB -0.437 41.634 42.059 0.020 0.000 0.947 87 L HN 0.343 nan 8.230 nan 0.000 0.453 88 G N 0.720 109.523 108.800 0.004 0.000 2.256 88 G HA2 -0.321 3.665 3.960 0.044 0.000 0.272 88 G HA3 -0.321 3.665 3.960 0.044 0.000 0.272 88 G C 0.170 175.079 174.900 0.015 0.000 1.076 88 G CA 0.654 45.759 45.100 0.007 0.000 0.882 88 G HN 0.550 nan 8.290 nan 0.000 0.497 89 K N -0.255 120.155 120.400 0.016 0.000 2.578 89 K HA 0.284 4.631 4.320 0.044 0.000 0.269 89 K C -0.926 175.689 176.600 0.024 0.000 0.941 89 K CA -0.940 55.362 56.287 0.024 0.000 0.847 89 K CB 1.196 33.715 32.500 0.033 0.000 1.397 89 K HN 0.052 nan 8.250 nan 0.000 0.422 90 D N 1.961 122.377 120.400 0.027 0.000 2.443 90 D HA 0.108 4.774 4.640 0.044 0.000 0.239 90 D C -0.575 175.748 176.300 0.037 0.000 1.136 90 D CA 0.302 54.319 54.000 0.029 0.000 0.879 90 D CB 1.383 42.201 40.800 0.030 0.000 1.195 90 D HN 0.073 nan 8.370 nan 0.000 0.443 91 V N 2.498 122.437 119.914 0.041 0.000 2.443 91 V HA 0.127 4.274 4.120 0.044 0.000 0.293 91 V C 0.204 176.346 176.094 0.081 0.000 1.021 91 V CA -0.690 61.645 62.300 0.059 0.000 0.848 91 V CB 1.972 33.831 31.823 0.059 0.000 0.998 91 V HN 0.491 nan 8.190 nan 0.000 0.424 92 T N 5.895 120.494 114.554 0.076 0.000 2.794 92 T HA 0.425 4.801 4.350 0.044 0.000 0.296 92 T C -0.616 174.172 174.700 0.148 0.000 0.949 92 T CA 0.176 62.327 62.100 0.085 0.000 1.101 92 T CB 0.319 69.204 68.868 0.028 0.000 0.905 92 T HN 0.420 nan 8.240 nan 0.000 0.516 93 F N 4.863 124.818 119.950 0.008 0.000 2.426 93 F HA 0.577 5.135 4.527 0.051 0.000 0.348 93 F C -1.003 174.812 175.800 0.024 0.000 1.124 93 F CA -1.470 56.541 58.000 0.018 0.000 1.008 93 F CB 0.529 39.543 39.000 0.023 0.000 1.139 93 F HN 0.361 nan 8.300 nan 0.000 0.452 94 L N 5.968 126.832 121.223 -0.599 0.000 2.322 94 L HA 0.386 4.753 4.340 0.044 0.000 0.279 94 L C 0.866 177.308 176.870 -0.714 0.000 1.036 94 L CA -0.903 53.659 54.840 -0.464 0.000 0.807 94 L CB 1.279 43.195 42.059 -0.238 0.000 1.226 94 L HN 0.565 nan 8.230 nan 0.000 0.433 95 N N 0.917 119.401 118.700 -0.359 0.000 2.571 95 N HA -0.021 4.745 4.740 0.044 0.000 0.189 95 N C -0.320 175.169 175.510 -0.035 0.000 1.154 95 N CA 0.667 53.604 53.050 -0.189 0.000 0.907 95 N CB 0.140 38.614 38.487 -0.022 0.000 0.977 95 N HN 0.620 nan 8.380 nan 0.000 0.449 96 D N -1.667 118.704 120.400 -0.049 0.000 2.665 96 D HA 0.135 4.801 4.640 0.044 0.000 0.287 96 D C 0.159 176.502 176.300 0.072 0.000 1.266 96 D CA -0.488 53.579 54.000 0.112 0.000 0.830 96 D CB 1.286 42.188 40.800 0.169 0.000 1.356 96 D HN 0.066 nan 8.370 nan 0.000 0.437 97 C N -0.189 119.205 119.300 0.157 0.000 3.065 97 C HA 0.589 5.075 4.460 0.044 0.000 0.285 97 C C 0.678 175.640 174.990 -0.047 0.000 1.257 97 C CA -0.145 58.915 59.018 0.070 0.000 1.691 97 C CB -1.100 26.724 27.740 0.140 0.000 2.089 97 C HN 0.350 nan 8.230 nan 0.000 0.630 98 V N -2.071 117.820 119.914 -0.039 0.000 3.159 98 V HA 1.020 5.166 4.120 0.044 0.000 0.308 98 V C -0.121 175.973 176.094 0.001 0.000 1.190 98 V CA 0.085 62.325 62.300 -0.099 0.000 1.037 98 V CB 0.812 32.504 31.823 -0.218 0.000 1.060 98 V HN 1.619 nan 8.190 nan 0.000 0.437 99 G N 1.644 110.440 108.800 -0.007 0.000 2.440 99 G HA2 0.120 4.107 3.960 0.044 0.000 0.684 99 G HA3 0.120 4.107 3.960 0.044 0.000 0.684 99 G C -2.155 172.754 174.900 0.014 0.000 1.309 99 G CA -0.038 45.077 45.100 0.025 0.000 0.931 99 G HN 0.803 nan 8.290 nan 0.000 0.612 100 P HA -0.090 nan 4.420 nan 0.000 0.217 100 P C 1.345 178.652 177.300 0.012 0.000 1.150 100 P CA 1.828 64.938 63.100 0.016 0.000 0.832 100 P CB 0.079 31.791 31.700 0.020 0.000 0.787 101 E N 0.171 120.379 120.200 0.013 0.000 2.058 101 E HA -0.099 4.277 4.350 0.044 0.000 0.194 101 E C 2.310 178.906 176.600 -0.007 0.000 0.997 101 E CA 1.018 57.422 56.400 0.006 0.000 0.801 101 E CB -1.356 28.350 29.700 0.010 0.000 0.746 101 E HN 0.172 nan 8.360 nan 0.000 0.450 102 V N 1.953 121.861 119.914 -0.010 0.000 2.261 102 V HA -0.248 3.898 4.120 0.044 0.000 0.246 102 V C 2.311 178.390 176.094 -0.026 0.000 1.047 102 V CA 2.005 64.288 62.300 -0.028 0.000 1.015 102 V CB -0.678 31.130 31.823 -0.024 0.000 0.642 102 V HN 0.215 nan 8.190 nan 0.000 0.446 103 E N 0.438 120.632 120.200 -0.010 0.000 2.086 103 E HA -0.286 4.091 4.350 0.044 0.000 0.200 103 E C 2.319 178.924 176.600 0.009 0.000 1.012 103 E CA 1.588 57.990 56.400 0.003 0.000 0.812 103 E CB -0.408 29.298 29.700 0.009 0.000 0.743 103 E HN 0.607 nan 8.360 nan 0.000 0.453 104 A N 1.558 124.382 122.820 0.006 0.000 1.851 104 A HA -0.170 4.176 4.320 0.044 0.000 0.216 104 A C 2.451 180.036 177.584 0.002 0.000 1.195 104 A CA 2.029 54.072 52.037 0.010 0.000 0.622 104 A CB -1.013 17.993 19.000 0.009 0.000 0.831 104 A HN 0.316 nan 8.150 nan 0.000 0.444 105 A N -0.657 122.155 122.820 -0.014 0.000 1.873 105 A HA -0.097 4.249 4.320 0.044 0.000 0.218 105 A C 2.271 179.825 177.584 -0.050 0.000 1.193 105 A CA 2.193 54.213 52.037 -0.028 0.000 0.629 105 A CB -1.242 17.732 19.000 -0.042 0.000 0.826 105 A HN 0.500 nan 8.150 nan 0.000 0.447 106 V N 0.111 119.976 119.914 -0.082 0.000 2.287 106 V HA -0.320 3.827 4.120 0.044 0.000 0.248 106 V C 2.478 178.551 176.094 -0.035 0.000 1.053 106 V CA 2.521 64.718 62.300 -0.172 0.000 1.027 106 V CB -0.729 30.982 31.823 -0.188 0.000 0.646 106 V HN 0.573 nan 8.190 nan 0.000 0.447 107 K N 0.169 120.600 120.400 0.050 0.000 2.147 107 K HA -0.069 4.278 4.320 0.044 0.000 0.205 107 K C 1.970 178.625 176.600 0.092 0.000 1.049 107 K CA 1.395 57.748 56.287 0.110 0.000 0.936 107 K CB -0.313 32.233 32.500 0.077 0.000 0.722 107 K HN 0.492 nan 8.250 nan 0.000 0.446 108 A N 1.530 124.381 122.820 0.052 0.000 2.238 108 A HA 0.019 4.365 4.320 0.044 0.000 0.208 108 A C 0.842 178.457 177.584 0.051 0.000 1.177 108 A CA -0.012 52.052 52.037 0.046 0.000 0.804 108 A CB -0.318 18.699 19.000 0.028 0.000 0.823 108 A HN 0.308 nan 8.150 nan 0.000 0.482 109 S N -0.268 115.468 115.700 0.061 0.000 2.589 109 S HA 0.554 5.050 4.470 0.044 0.000 0.265 109 S C 0.369 175.029 174.600 0.100 0.000 1.342 109 S CA -0.144 58.095 58.200 0.065 0.000 1.005 109 S CB 0.854 64.080 63.200 0.043 0.000 0.909 109 S HN 1.015 nan 8.310 nan 0.000 0.555 110 A N 1.706 124.578 122.820 0.087 0.000 2.293 110 A HA 0.724 5.071 4.320 0.044 0.000 0.302 110 A C -2.551 175.099 177.584 0.110 0.000 1.119 110 A CA -2.202 49.884 52.037 0.082 0.000 0.823 110 A CB -0.451 18.585 19.000 0.059 0.000 1.097 110 A HN 0.688 nan 8.150 nan 0.000 0.491 111 P HA 0.223 nan 4.420 nan 0.000 0.267 111 P C 1.033 178.398 177.300 0.108 0.000 1.201 111 P CA 1.941 65.099 63.100 0.096 0.000 0.775 111 P CB 0.504 32.241 31.700 0.061 0.000 0.854 112 G N 1.031 109.908 108.800 0.127 0.000 2.175 112 G HA2 -0.275 3.712 3.960 0.044 0.000 0.265 112 G HA3 -0.275 3.712 3.960 0.044 0.000 0.265 112 G C 0.455 175.425 174.900 0.116 0.000 0.979 112 G CA 0.270 45.444 45.100 0.124 0.000 0.663 112 G HN 0.587 nan 8.290 nan 0.000 0.533 113 S N -1.053 114.727 115.700 0.133 0.000 2.573 113 S HA 0.435 4.931 4.470 0.044 0.000 0.277 113 S C 0.454 175.107 174.600 0.088 0.000 1.346 113 S CA 0.105 58.363 58.200 0.098 0.000 1.034 113 S CB 1.900 65.148 63.200 0.081 0.000 0.879 113 S HN 0.712 nan 8.310 nan 0.000 0.528 114 V N 3.960 123.906 119.914 0.053 0.000 2.349 114 V HA 0.379 4.525 4.120 0.044 0.000 0.284 114 V C -0.649 175.456 176.094 0.019 0.000 1.014 114 V CA -0.479 61.846 62.300 0.042 0.000 0.826 114 V CB 0.735 32.590 31.823 0.053 0.000 1.009 114 V HN 0.625 nan 8.190 nan 0.000 0.431 115 I N 5.712 126.267 120.570 -0.026 0.000 2.392 115 I HA 0.499 4.696 4.170 0.044 0.000 0.295 115 I C -0.434 175.674 176.117 -0.014 0.000 0.985 115 I CA -0.410 60.864 61.300 -0.044 0.000 1.221 115 I CB 1.699 39.609 38.000 -0.150 0.000 1.366 115 I HN 0.456 nan 8.210 nan 0.000 0.467 116 L N 7.509 128.768 121.223 0.061 0.000 2.333 116 L HA 0.630 4.996 4.340 0.044 0.000 0.280 116 L C -1.043 175.875 176.870 0.081 0.000 1.004 116 L CA -0.146 54.769 54.840 0.124 0.000 0.820 116 L CB 0.993 43.217 42.059 0.276 0.000 1.247 116 L HN 0.440 nan 8.230 nan 0.000 0.416 117 L N 2.528 123.759 121.223 0.013 0.000 2.416 117 L HA 0.530 4.896 4.340 0.044 0.000 0.262 117 L C 0.363 177.226 176.870 -0.012 0.000 1.093 117 L CA -0.842 53.960 54.840 -0.064 0.000 0.801 117 L CB 0.973 43.025 42.059 -0.012 0.000 1.191 117 L HN 0.601 nan 8.230 nan 0.000 0.459 118 E N 1.143 121.270 120.200 -0.122 0.000 2.409 118 E HA -0.068 4.309 4.350 0.044 0.000 0.257 118 E C -0.046 176.572 176.600 0.031 0.000 1.150 118 E CA 0.088 56.490 56.400 0.003 0.000 0.942 118 E CB 0.351 30.050 29.700 -0.002 0.000 0.979 118 E HN 0.473 nan 8.360 nan 0.000 0.447 119 N N 2.512 121.135 118.700 -0.128 0.000 2.276 119 N HA -0.149 4.617 4.740 0.044 0.000 0.279 119 N C 0.869 176.335 175.510 -0.073 0.000 1.379 119 N CA -0.131 52.775 53.050 -0.240 0.000 0.886 119 N CB 0.108 38.137 38.487 -0.763 0.000 1.199 119 N HN 0.489 nan 8.380 nan 0.000 0.493 120 L N 3.064 124.369 121.223 0.137 0.000 2.137 120 L HA -0.236 4.131 4.340 0.044 0.000 0.213 120 L C 1.929 178.955 176.870 0.260 0.000 1.085 120 L CA 1.352 56.368 54.840 0.294 0.000 0.760 120 L CB -0.293 41.953 42.059 0.312 0.000 0.893 120 L HN 0.618 nan 8.230 nan 0.000 0.434 121 R N -1.378 119.203 120.500 0.135 0.000 2.325 121 R HA -0.036 4.331 4.340 0.044 0.000 0.214 121 R C 1.232 177.634 176.300 0.170 0.000 0.961 121 R CA -0.011 56.145 56.100 0.094 0.000 1.086 121 R CB 0.046 30.375 30.300 0.049 0.000 1.037 121 R HN 0.267 nan 8.270 nan 0.000 0.493 122 Y N -0.022 120.303 120.300 0.042 0.000 2.516 122 Y HA 0.022 4.595 4.550 0.039 0.000 0.291 122 Y C 0.739 176.470 175.900 -0.281 0.000 1.131 122 Y CA 0.027 58.071 58.100 -0.093 0.000 1.281 122 Y CB -0.028 38.370 38.460 -0.104 0.000 1.013 122 Y HN 0.017 nan 8.280 nan 0.000 0.554 123 H N 0.123 119.246 119.070 0.088 0.000 2.488 123 H HA 0.151 4.722 4.556 0.026 0.000 0.322 123 H C 1.422 176.603 175.328 -0.245 0.000 1.078 123 H CA -0.337 55.631 56.048 -0.134 0.000 1.260 123 H CB 1.947 31.492 29.762 -0.362 0.000 1.425 123 H HN 0.132 nan 8.280 nan 0.000 0.471 124 I N 2.500 122.993 120.570 -0.127 0.000 2.567 124 I HA -0.226 3.970 4.170 0.044 0.000 0.257 124 I C 1.779 177.756 176.117 -0.233 0.000 1.184 124 I CA 1.121 62.330 61.300 -0.152 0.000 1.451 124 I CB 0.074 38.008 38.000 -0.111 0.000 1.089 124 I HN 0.602 nan 8.210 nan 0.000 0.441 125 E N 0.494 120.476 120.200 -0.364 0.000 2.482 125 E HA -0.239 4.137 4.350 0.044 0.000 0.196 125 E C 1.564 177.903 176.600 -0.435 0.000 1.047 125 E CA 0.559 56.708 56.400 -0.419 0.000 0.869 125 E CB -0.156 29.280 29.700 -0.441 0.000 0.836 125 E HN 0.591 nan 8.360 nan 0.000 0.520 126 E N 2.382 122.313 120.200 -0.449 0.000 2.028 126 E HA -0.158 4.218 4.350 0.044 0.000 0.190 126 E C 1.696 178.087 176.600 -0.349 0.000 0.984 126 E CA 1.544 57.816 56.400 -0.213 0.000 0.800 126 E CB -0.058 29.596 29.700 -0.078 0.000 0.758 126 E HN 0.334 nan 8.360 nan 0.000 0.448 127 E N -1.109 118.788 120.200 -0.504 0.000 2.299 127 E HA 0.103 4.480 4.350 0.044 0.000 0.193 127 E C 0.925 177.312 176.600 -0.355 0.000 0.998 127 E CA 0.467 56.398 56.400 -0.782 0.000 0.851 127 E CB 0.173 29.541 29.700 -0.554 0.000 0.795 127 E HN 0.487 nan 8.360 nan 0.000 0.492 128 G N 1.404 110.056 108.800 -0.247 0.000 2.157 128 G HA2 -0.278 3.709 3.960 0.044 0.000 0.248 128 G HA3 -0.278 3.709 3.960 0.044 0.000 0.248 128 G C 0.243 175.070 174.900 -0.121 0.000 0.979 128 G CA 0.437 45.446 45.100 -0.153 0.000 0.650 128 G HN 0.412 nan 8.290 nan 0.000 0.529 129 S N -1.923 113.698 115.700 -0.132 0.000 2.636 129 S HA 0.839 5.335 4.470 0.044 0.000 0.268 129 S C -0.857 173.689 174.600 -0.091 0.000 1.159 129 S CA -0.173 57.971 58.200 -0.094 0.000 0.815 129 S CB 2.558 65.716 63.200 -0.070 0.000 1.130 129 S HN 1.244 nan 8.310 nan 0.000 0.471 130 R N -0.104 120.357 120.500 -0.065 0.000 2.643 130 R HA 0.489 4.855 4.340 0.044 0.000 0.269 130 R C -1.998 174.279 176.300 -0.038 0.000 1.037 130 R CA -0.670 55.398 56.100 -0.054 0.000 0.894 130 R CB 1.517 31.785 30.300 -0.053 0.000 1.238 130 R HN 0.742 nan 8.270 nan 0.000 0.459 131 K N 2.394 122.777 120.400 -0.029 0.000 2.234 131 K HA 0.429 4.775 4.320 0.044 0.000 0.277 131 K C -1.147 175.444 176.600 -0.016 0.000 1.038 131 K CA -0.640 55.635 56.287 -0.020 0.000 0.888 131 K CB 2.019 34.510 32.500 -0.014 0.000 1.091 131 K HN 0.197 nan 8.250 nan 0.000 0.467 132 V N 2.870 122.775 119.914 -0.015 0.000 2.482 132 V HA 0.076 4.222 4.120 0.044 0.000 0.295 132 V C -0.227 175.861 176.094 -0.010 0.000 1.026 132 V CA -0.663 61.629 62.300 -0.012 0.000 0.856 132 V CB 1.290 33.104 31.823 -0.016 0.000 1.001 132 V HN 0.954 nan 8.190 nan 0.000 0.424 133 D N 4.125 124.522 120.400 -0.006 0.000 2.723 133 D HA -0.154 4.513 4.640 0.044 0.000 0.236 133 D C 1.330 177.628 176.300 -0.005 0.000 1.138 133 D CA 2.131 56.128 54.000 -0.005 0.000 0.676 133 D CB -1.018 39.779 40.800 -0.006 0.000 1.069 133 D HN 1.527 nan 8.370 nan 0.000 0.430 134 G N -1.404 107.393 108.800 -0.004 0.000 2.377 134 G HA2 -0.372 3.614 3.960 0.044 0.000 0.250 134 G HA3 -0.372 3.614 3.960 0.044 0.000 0.250 134 G C 0.265 175.161 174.900 -0.007 0.000 1.039 134 G CA 0.684 45.782 45.100 -0.004 0.000 0.625 134 G HN 0.555 nan 8.290 nan 0.000 0.526 135 Q N 0.394 120.188 119.800 -0.009 0.000 2.260 135 Q HA 0.453 4.819 4.340 0.044 0.000 0.242 135 Q C 0.273 176.264 176.000 -0.015 0.000 0.932 135 Q CA -0.350 55.447 55.803 -0.011 0.000 0.891 135 Q CB 1.120 29.852 28.738 -0.011 0.000 1.222 135 Q HN 0.452 nan 8.270 nan 0.000 0.453 136 K N 1.675 122.065 120.400 -0.017 0.000 2.150 136 K HA 0.200 4.546 4.320 0.044 0.000 0.261 136 K C -0.841 175.744 176.600 -0.026 0.000 1.127 136 K CA -0.197 56.076 56.287 -0.022 0.000 0.989 136 K CB 0.066 32.553 32.500 -0.022 0.000 1.475 136 K HN 0.279 nan 8.250 nan 0.000 0.391 137 V N 5.418 125.315 119.914 -0.028 0.000 2.390 137 V HA 0.013 4.159 4.120 0.044 0.000 0.260 137 V C 0.630 176.701 176.094 -0.039 0.000 1.043 137 V CA 0.086 62.367 62.300 -0.030 0.000 1.047 137 V CB 0.108 31.913 31.823 -0.030 0.000 1.066 137 V HN 0.617 nan 8.190 nan 0.000 0.481 138 K N 3.272 123.650 120.400 -0.037 0.000 2.168 138 K HA 0.612 4.959 4.320 0.044 0.000 0.258 138 K C 0.299 176.870 176.600 -0.047 0.000 1.010 138 K CA -0.220 56.041 56.287 -0.044 0.000 0.929 138 K CB 0.887 33.365 32.500 -0.036 0.000 0.998 138 K HN 0.759 nan 8.250 nan 0.000 0.479 139 A N 1.357 124.143 122.820 -0.057 0.000 2.295 139 A HA 0.294 4.640 4.320 0.044 0.000 0.318 139 A C -0.458 177.098 177.584 -0.046 0.000 1.134 139 A CA -0.566 51.436 52.037 -0.058 0.000 0.827 139 A CB 0.794 19.744 19.000 -0.083 0.000 1.136 139 A HN 0.752 nan 8.150 nan 0.000 0.493 140 S N 1.229 116.907 115.700 -0.038 0.000 2.531 140 S HA 0.142 4.638 4.470 0.044 0.000 0.279 140 S C 0.687 175.270 174.600 -0.028 0.000 1.305 140 S CA -0.201 57.982 58.200 -0.029 0.000 1.058 140 S CB 0.634 63.820 63.200 -0.024 0.000 0.899 140 S HN 0.655 nan 8.310 nan 0.000 0.493 141 K N 2.389 122.774 120.400 -0.026 0.000 2.189 141 K HA -0.219 4.127 4.320 0.044 0.000 0.207 141 K C 1.930 178.518 176.600 -0.020 0.000 1.046 141 K CA 2.203 58.476 56.287 -0.023 0.000 0.928 141 K CB -0.158 32.329 32.500 -0.021 0.000 0.720 141 K HN 0.761 nan 8.250 nan 0.000 0.458 142 E N 0.612 120.800 120.200 -0.020 0.000 2.046 142 E HA -0.154 4.222 4.350 0.044 0.000 0.190 142 E C 1.686 178.280 176.600 -0.010 0.000 0.982 142 E CA 0.991 57.380 56.400 -0.019 0.000 0.800 142 E CB -0.011 29.677 29.700 -0.021 0.000 0.756 142 E HN 0.285 nan 8.360 nan 0.000 0.449 143 D N 0.582 120.978 120.400 -0.007 0.000 2.117 143 D HA -0.123 4.543 4.640 0.044 0.000 0.197 143 D C 2.136 178.450 176.300 0.023 0.000 0.987 143 D CA 0.755 54.759 54.000 0.007 0.000 0.829 143 D CB -0.192 40.602 40.800 -0.010 0.000 0.961 143 D HN -0.000 nan 8.370 nan 0.000 0.460 144 V N 1.099 121.012 119.914 -0.002 0.000 2.295 144 V HA -0.217 3.929 4.120 0.044 0.000 0.246 144 V C 2.520 178.644 176.094 0.049 0.000 1.049 144 V CA 1.438 63.743 62.300 0.008 0.000 1.024 144 V CB -0.385 31.424 31.823 -0.023 0.000 0.648 144 V HN 0.149 nan 8.190 nan 0.000 0.447 145 Q N -0.136 119.674 119.800 0.018 0.000 2.167 145 Q HA -0.180 4.186 4.340 0.044 0.000 0.202 145 Q C 2.285 178.305 176.000 0.033 0.000 0.970 145 Q CA 1.545 57.354 55.803 0.010 0.000 0.855 145 Q CB -0.293 28.437 28.738 -0.015 0.000 0.911 145 Q HN 0.661 nan 8.270 nan 0.000 0.438 146 K N -0.298 120.127 120.400 0.042 0.000 2.002 146 K HA -0.168 4.178 4.320 0.044 0.000 0.209 146 K C 2.028 178.691 176.600 0.105 0.000 1.048 146 K CA 1.145 57.466 56.287 0.056 0.000 0.930 146 K CB -0.327 32.200 32.500 0.046 0.000 0.714 146 K HN 0.061 nan 8.250 nan 0.000 0.438 147 F N 2.214 122.129 119.950 -0.057 0.000 2.065 147 F HA -0.240 4.299 4.527 0.021 0.000 0.298 147 F C 2.187 177.902 175.800 -0.141 0.000 1.112 147 F CA 1.891 59.828 58.000 -0.104 0.000 1.212 147 F CB -0.177 38.758 39.000 -0.109 0.000 0.975 147 F HN 0.032 nan 8.300 nan 0.000 0.476 148 R N -1.385 119.082 120.500 -0.055 0.000 2.120 148 R HA -0.221 4.146 4.340 0.044 0.000 0.234 148 R C 2.110 178.208 176.300 -0.337 0.000 1.123 148 R CA 1.564 57.500 56.100 -0.272 0.000 0.975 148 R CB -1.004 29.193 30.300 -0.172 0.000 0.866 148 R HN 0.474 nan 8.270 nan 0.000 0.446 149 H N 1.320 120.243 119.070 -0.244 0.000 2.299 149 H HA -0.062 4.516 4.556 0.037 0.000 0.302 149 H C 1.691 176.876 175.328 -0.239 0.000 1.078 149 H CA 1.860 57.782 56.048 -0.210 0.000 1.323 149 H CB 0.132 29.820 29.762 -0.123 0.000 1.381 149 H HN 0.200 nan 8.280 nan 0.000 0.498 150 E N -0.316 119.758 120.200 -0.209 0.000 2.077 150 E HA -0.147 4.229 4.350 0.044 0.000 0.193 150 E C 2.137 178.528 176.600 -0.348 0.000 0.989 150 E CA 1.019 57.271 56.400 -0.247 0.000 0.800 150 E CB -0.071 29.527 29.700 -0.170 0.000 0.746 150 E HN 0.284 nan 8.360 nan 0.000 0.452 151 L N 0.762 121.685 121.223 -0.500 0.000 1.970 151 L HA -0.194 4.172 4.340 0.044 0.000 0.212 151 L C 2.301 178.858 176.870 -0.522 0.000 1.071 151 L CA 1.750 56.279 54.840 -0.519 0.000 0.751 151 L CB -0.631 40.995 42.059 -0.722 0.000 0.889 151 L HN -0.024 nan 8.230 nan 0.000 0.432 152 S N -1.052 114.192 115.700 -0.760 0.000 2.400 152 S HA -0.197 4.300 4.470 0.044 0.000 0.232 152 S C 2.044 176.480 174.600 -0.273 0.000 1.025 152 S CA 1.252 59.095 58.200 -0.594 0.000 0.993 152 S CB -0.344 62.508 63.200 -0.579 0.000 0.808 152 S HN 0.503 nan 8.310 nan 0.000 0.478 153 S N 1.970 117.486 115.700 -0.307 0.000 2.374 153 S HA -0.091 4.406 4.470 0.044 0.000 0.227 153 S C 1.654 176.233 174.600 -0.035 0.000 1.037 153 S CA 1.133 59.215 58.200 -0.196 0.000 1.024 153 S CB -0.505 62.569 63.200 -0.211 0.000 0.861 153 S HN 0.457 nan 8.310 nan 0.000 0.456 154 L N 0.415 121.653 121.223 0.025 0.000 2.456 154 L HA 0.100 4.466 4.340 0.044 0.000 0.224 154 L C 0.898 177.951 176.870 0.304 0.000 1.148 154 L CA 0.339 55.295 54.840 0.193 0.000 0.825 154 L CB -0.567 41.632 42.059 0.233 0.000 0.937 154 L HN 0.237 nan 8.230 nan 0.000 0.450 155 A N -1.337 121.614 122.820 0.217 0.000 2.479 155 A HA 0.510 4.857 4.320 0.044 0.000 0.296 155 A C -0.360 177.305 177.584 0.136 0.000 1.121 155 A CA -0.603 51.579 52.037 0.241 0.000 0.743 155 A CB 1.306 20.531 19.000 0.375 0.000 1.323 155 A HN -0.031 nan 8.150 nan 0.000 0.415 156 D N -0.777 119.691 120.400 0.112 0.000 2.455 156 D HA 0.254 4.920 4.640 0.044 0.000 0.228 156 D C -0.050 176.307 176.300 0.095 0.000 1.070 156 D CA 1.000 55.041 54.000 0.068 0.000 0.881 156 D CB 1.049 41.861 40.800 0.019 0.000 1.087 156 D HN 0.215 nan 8.370 nan 0.000 0.498 157 V N 0.545 120.538 119.914 0.131 0.000 2.962 157 V HA 0.369 4.515 4.120 0.044 0.000 0.313 157 V C -1.451 174.771 176.094 0.214 0.000 1.099 157 V CA -1.025 61.358 62.300 0.137 0.000 0.971 157 V CB 2.904 34.777 31.823 0.083 0.000 1.028 157 V HN 0.030 nan 8.190 nan 0.000 0.430 158 Y N 3.909 124.232 120.300 0.038 0.000 2.361 158 Y HA 0.770 5.346 4.550 0.043 0.000 0.337 158 Y C -0.940 174.944 175.900 -0.028 0.000 0.965 158 Y CA -0.764 57.323 58.100 -0.021 0.000 1.091 158 Y CB 1.548 39.935 38.460 -0.121 0.000 1.182 158 Y HN 0.538 nan 8.280 nan 0.000 0.450 159 I N 6.238 126.441 120.570 -0.610 0.000 2.465 159 I HA 0.315 4.511 4.170 0.044 0.000 0.291 159 I C -0.885 174.784 176.117 -0.748 0.000 1.014 159 I CA -0.790 60.205 61.300 -0.509 0.000 1.093 159 I CB 1.975 39.796 38.000 -0.299 0.000 1.267 159 I HN 0.682 nan 8.210 nan 0.000 0.431 160 N N 4.087 122.498 118.700 -0.482 0.000 2.408 160 N HA 0.239 5.005 4.740 0.044 0.000 0.280 160 N C -0.669 174.760 175.510 -0.134 0.000 1.002 160 N CA -0.283 52.595 53.050 -0.287 0.000 0.907 160 N CB 1.285 39.767 38.487 -0.008 0.000 1.161 160 N HN 0.586 nan 8.380 nan 0.000 0.488 161 D N 2.365 122.701 120.400 -0.106 0.000 2.582 161 D HA 0.248 4.914 4.640 0.044 0.000 0.246 161 D C -0.815 175.498 176.300 0.021 0.000 1.334 161 D CA -0.032 53.939 54.000 -0.047 0.000 0.805 161 D CB 0.650 41.391 40.800 -0.098 0.000 1.087 161 D HN 0.530 nan 8.370 nan 0.000 0.499 162 A N 0.626 123.479 122.820 0.054 0.000 3.158 162 A HA 0.235 4.581 4.320 0.044 0.000 0.319 162 A C 0.786 178.478 177.584 0.180 0.000 1.204 162 A CA -0.561 51.541 52.037 0.107 0.000 0.992 162 A CB -0.834 18.217 19.000 0.084 0.000 1.110 162 A HN 0.184 nan 8.150 nan 0.000 0.519 163 F N 1.676 121.664 119.950 0.063 0.000 2.120 163 F HA -0.167 4.387 4.527 0.044 0.000 0.300 163 F C 2.069 177.916 175.800 0.078 0.000 1.095 163 F CA 2.458 60.502 58.000 0.073 0.000 1.249 163 F CB -0.254 38.798 39.000 0.086 0.000 0.995 163 F HN 0.437 nan 8.300 nan 0.000 0.480 164 G N -1.650 107.261 108.800 0.184 0.000 2.516 164 G HA2 -0.222 3.765 3.960 0.044 0.000 0.221 164 G HA3 -0.222 3.765 3.960 0.044 0.000 0.221 164 G C 1.360 176.318 174.900 0.097 0.000 1.107 164 G CA 1.486 46.636 45.100 0.084 0.000 0.747 164 G HN 0.443 nan 8.290 nan 0.000 0.567 165 T N 0.067 114.677 114.554 0.094 0.000 3.010 165 T HA 0.408 4.785 4.350 0.044 0.000 0.257 165 T C 2.394 177.072 174.700 -0.037 0.000 1.020 165 T CA 0.409 62.535 62.100 0.043 0.000 0.938 165 T CB 0.504 69.383 68.868 0.019 0.000 1.049 165 T HN 0.294 nan 8.240 nan 0.000 0.522 166 A N 2.405 125.210 122.820 -0.025 0.000 2.186 166 A HA -0.175 4.172 4.320 0.044 0.000 0.219 166 A C 1.839 179.378 177.584 -0.074 0.000 1.159 166 A CA 1.339 53.337 52.037 -0.065 0.000 0.680 166 A CB -0.741 18.199 19.000 -0.100 0.000 0.787 166 A HN 0.760 nan 8.150 nan 0.000 0.467 167 H N -1.617 117.292 119.070 -0.268 0.000 2.539 167 H HA 0.277 4.860 4.556 0.045 0.000 0.269 167 H C -0.139 175.059 175.328 -0.215 0.000 0.980 167 H CA -0.112 55.799 56.048 -0.229 0.000 1.152 167 H CB -0.080 29.539 29.762 -0.238 0.000 1.407 167 H HN 0.214 nan 8.280 nan 0.000 0.564 168 R N 0.726 120.894 120.500 -0.555 0.000 2.670 168 R HA 0.552 4.919 4.340 0.044 0.000 0.289 168 R C -0.508 175.566 176.300 -0.376 0.000 0.965 168 R CA -0.436 55.288 56.100 -0.627 0.000 0.899 168 R CB 1.788 31.370 30.300 -1.198 0.000 1.173 168 R HN 0.220 nan 8.270 nan 0.000 0.456 169 A N 3.542 126.248 122.820 -0.191 0.000 3.168 169 A HA 0.210 4.557 4.320 0.044 0.000 0.260 169 A C -0.174 177.438 177.584 0.047 0.000 1.598 169 A CA -0.294 51.693 52.037 -0.084 0.000 1.285 169 A CB -0.684 18.277 19.000 -0.065 0.000 1.149 169 A HN 0.656 nan 8.150 nan 0.000 0.630 170 H N -0.243 118.761 119.070 -0.110 0.000 2.547 170 H HA 0.153 4.737 4.556 0.047 0.000 0.362 170 H C 1.136 176.441 175.328 -0.039 0.000 1.181 170 H CA -0.423 55.581 56.048 -0.072 0.000 1.376 170 H CB 1.219 30.940 29.762 -0.068 0.000 1.488 170 H HN 0.503 nan 8.280 nan 0.000 0.583 171 S N 0.843 116.612 115.700 0.116 0.000 2.387 171 S HA -0.213 4.283 4.470 0.044 0.000 0.230 171 S C 2.113 176.805 174.600 0.154 0.000 1.035 171 S CA 1.716 59.983 58.200 0.111 0.000 1.014 171 S CB -0.230 63.114 63.200 0.241 0.000 0.836 171 S HN 0.737 nan 8.310 nan 0.000 0.466 172 S N 0.353 116.208 115.700 0.258 0.000 2.522 172 S HA 0.155 4.651 4.470 0.044 0.000 0.227 172 S C 1.546 176.304 174.600 0.263 0.000 0.986 172 S CA 0.437 58.856 58.200 0.365 0.000 0.929 172 S CB -0.163 63.273 63.200 0.393 0.000 0.769 172 S HN 0.261 nan 8.310 nan 0.000 0.529 173 M N 1.473 121.147 119.600 0.122 0.000 2.552 173 M HA 0.254 4.760 4.480 0.044 0.000 0.264 173 M C 1.718 177.883 176.300 -0.224 0.000 1.159 173 M CA 0.813 56.142 55.300 0.049 0.000 1.176 173 M CB -0.494 32.107 32.600 0.002 0.000 1.327 173 M HN 0.428 nan 8.290 nan 0.000 0.481 174 V N -3.898 115.764 119.914 -0.421 0.000 3.252 174 V HA 0.540 4.687 4.120 0.044 0.000 0.320 174 V C 1.154 176.654 176.094 -0.990 0.000 1.459 174 V CA 0.403 62.048 62.300 -1.091 0.000 1.095 174 V CB -0.445 30.989 31.823 -0.648 0.000 0.997 174 V HN 0.305 nan 8.190 nan 0.000 0.469 175 G N -0.118 108.421 108.800 -0.436 0.000 3.284 175 G HA2 0.281 4.267 3.960 0.044 0.000 0.236 175 G HA3 0.281 4.267 3.960 0.044 0.000 0.236 175 G C -0.152 174.561 174.900 -0.312 0.000 1.158 175 G CA -0.020 44.901 45.100 -0.298 0.000 0.774 175 G HN 0.424 nan 8.290 nan 0.000 0.545 176 F N 1.739 121.520 119.950 -0.282 0.000 2.300 176 F HA 0.287 4.843 4.527 0.049 0.000 0.364 176 F C 0.258 176.105 175.800 0.077 0.000 1.090 176 F CA -1.695 56.189 58.000 -0.194 0.000 1.200 176 F CB 1.166 39.812 39.000 -0.591 0.000 1.493 176 F HN 0.057 nan 8.300 nan 0.000 0.518 177 D N 3.984 124.460 120.400 0.128 0.000 2.488 177 D HA 0.007 4.674 4.640 0.044 0.000 0.260 177 D C 0.596 176.907 176.300 0.019 0.000 1.273 177 D CA 0.486 54.536 54.000 0.084 0.000 0.912 177 D CB 0.076 40.897 40.800 0.035 0.000 0.982 177 D HN 0.365 nan 8.370 nan 0.000 0.492 178 L N 0.114 121.362 121.223 0.041 0.000 2.439 178 L HA 0.163 4.530 4.340 0.044 0.000 0.261 178 L C -1.045 175.818 176.870 -0.012 0.000 1.153 178 L CA -1.742 53.117 54.840 0.033 0.000 0.808 178 L CB 0.060 42.178 42.059 0.099 0.000 1.126 178 L HN -0.297 nan 8.230 nan 0.000 0.460 179 P HA -0.095 nan 4.420 nan 0.000 0.225 179 P C -0.475 176.809 177.300 -0.027 0.000 1.148 179 P CA 1.241 64.326 63.100 -0.024 0.000 0.779 179 P CB 0.258 31.952 31.700 -0.009 0.000 0.780 180 Q N -0.560 119.240 119.800 0.001 0.000 2.337 180 Q HA 0.369 4.735 4.340 0.044 0.000 0.260 180 Q C -0.669 175.367 176.000 0.060 0.000 0.982 180 Q CA -0.409 55.400 55.803 0.010 0.000 0.734 180 Q CB 2.079 30.827 28.738 0.018 0.000 1.272 180 Q HN -0.049 nan 8.270 nan 0.000 0.461 181 R N 1.339 121.864 120.500 0.042 0.000 2.272 181 R HA 0.643 5.010 4.340 0.044 0.000 0.323 181 R C -0.738 175.627 176.300 0.109 0.000 1.002 181 R CA -0.085 56.123 56.100 0.181 0.000 0.900 181 R CB 1.375 31.715 30.300 0.066 0.000 1.151 181 R HN 0.523 nan 8.270 nan 0.000 0.507 182 A N 1.751 124.613 122.820 0.069 0.000 2.288 182 A HA 0.854 5.200 4.320 0.044 0.000 0.328 182 A C -0.563 176.987 177.584 -0.057 0.000 1.123 182 A CA -0.719 51.309 52.037 -0.016 0.000 0.861 182 A CB 1.242 20.206 19.000 -0.061 0.000 1.272 182 A HN 0.665 nan 8.150 nan 0.000 0.490 183 A N 0.097 122.870 122.820 -0.078 0.000 2.301 183 A HA 0.648 4.995 4.320 0.044 0.000 0.312 183 A C 0.621 178.086 177.584 -0.198 0.000 1.182 183 A CA 0.106 52.091 52.037 -0.088 0.000 0.826 183 A CB 0.220 19.200 19.000 -0.033 0.000 1.134 183 A HN 1.644 nan 8.150 nan 0.000 0.501 184 G N 0.002 108.687 108.800 -0.192 0.000 2.537 184 G HA2 0.434 4.420 3.960 0.044 0.000 0.273 184 G HA3 0.434 4.420 3.960 0.044 0.000 0.273 184 G C 0.298 175.072 174.900 -0.210 0.000 1.189 184 G CA -0.430 44.498 45.100 -0.286 0.000 0.881 184 G HN 0.504 nan 8.290 nan 0.000 0.535 185 F N 0.056 119.949 119.950 -0.094 0.000 2.154 185 F HA -0.091 4.463 4.527 0.045 0.000 0.301 185 F C 2.442 178.221 175.800 -0.036 0.000 1.087 185 F CA 0.647 58.601 58.000 -0.078 0.000 1.274 185 F CB -0.617 38.331 39.000 -0.085 0.000 1.009 185 F HN 0.274 nan 8.300 nan 0.000 0.485 186 L N -0.293 121.023 121.223 0.155 0.000 1.961 186 L HA -0.175 4.191 4.340 0.044 0.000 0.210 186 L C 2.345 179.252 176.870 0.063 0.000 1.072 186 L CA 1.500 56.400 54.840 0.099 0.000 0.749 186 L CB -1.229 40.879 42.059 0.081 0.000 0.889 186 L HN 0.173 nan 8.230 nan 0.000 0.432 187 L N -0.500 120.758 121.223 0.057 0.000 2.191 187 L HA -0.186 4.180 4.340 0.044 0.000 0.212 187 L C 2.360 179.246 176.870 0.027 0.000 1.103 187 L CA 1.804 56.681 54.840 0.062 0.000 0.769 187 L CB -0.904 41.246 42.059 0.153 0.000 0.908 187 L HN 0.551 nan 8.230 nan 0.000 0.438 188 E N -0.344 119.875 120.200 0.032 0.000 2.106 188 E HA -0.293 4.084 4.350 0.044 0.000 0.192 188 E C 2.217 178.834 176.600 0.028 0.000 0.984 188 E CA 1.213 57.631 56.400 0.030 0.000 0.806 188 E CB -0.101 29.621 29.700 0.036 0.000 0.750 188 E HN 0.585 nan 8.360 nan 0.000 0.458 189 K N 0.343 120.773 120.400 0.050 0.000 2.032 189 K HA -0.188 4.158 4.320 0.044 0.000 0.209 189 K C 2.025 178.583 176.600 -0.070 0.000 1.048 189 K CA 1.661 57.985 56.287 0.061 0.000 0.927 189 K CB 0.058 32.624 32.500 0.110 0.000 0.712 189 K HN 0.121 nan 8.250 nan 0.000 0.441 190 E N 0.508 120.635 120.200 -0.122 0.000 2.110 190 E HA -0.189 4.187 4.350 0.044 0.000 0.193 190 E C 2.073 178.633 176.600 -0.067 0.000 0.988 190 E CA 0.802 57.057 56.400 -0.242 0.000 0.804 190 E CB -0.099 29.139 29.700 -0.771 0.000 0.745 190 E HN 0.216 nan 8.360 nan 0.000 0.458 191 L N 1.628 122.833 121.223 -0.029 0.000 2.056 191 L HA -0.140 4.226 4.340 0.044 0.000 0.207 191 L C 2.451 179.328 176.870 0.012 0.000 1.078 191 L CA 1.578 56.453 54.840 0.059 0.000 0.749 191 L CB -0.674 41.424 42.059 0.066 0.000 0.901 191 L HN 0.047 nan 8.230 nan 0.000 0.433 192 K N -1.523 118.850 120.400 -0.046 0.000 2.026 192 K HA -0.226 4.121 4.320 0.044 0.000 0.208 192 K C 2.232 178.659 176.600 -0.288 0.000 1.048 192 K CA 1.702 57.901 56.287 -0.147 0.000 0.929 192 K CB -0.277 32.131 32.500 -0.153 0.000 0.713 192 K HN 0.167 nan 8.250 nan 0.000 0.439 193 Y N -0.202 119.916 120.300 -0.303 0.000 2.130 193 Y HA -0.106 4.470 4.550 0.044 0.000 0.287 193 Y C 2.139 177.883 175.900 -0.259 0.000 1.124 193 Y CA 1.487 59.357 58.100 -0.383 0.000 1.118 193 Y CB -0.544 37.476 38.460 -0.734 0.000 0.994 193 Y HN -0.025 nan 8.280 nan 0.000 0.497 194 F N -0.122 119.806 119.950 -0.037 0.000 2.269 194 F HA -0.119 4.434 4.527 0.044 0.000 0.301 194 F C 2.376 178.158 175.800 -0.030 0.000 1.082 194 F CA 1.241 59.243 58.000 0.004 0.000 1.360 194 F CB -1.133 37.901 39.000 0.057 0.000 1.041 194 F HN 0.059 nan 8.300 nan 0.000 0.512 195 G N 0.716 109.586 108.800 0.116 0.000 2.453 195 G HA2 -0.290 3.697 3.960 0.044 0.000 0.215 195 G HA3 -0.290 3.697 3.960 0.044 0.000 0.215 195 G C 1.744 176.623 174.900 -0.036 0.000 1.201 195 G CA 1.122 46.242 45.100 0.033 0.000 0.784 195 G HN 0.420 nan 8.290 nan 0.000 0.545 196 K N 0.797 121.129 120.400 -0.112 0.000 2.009 196 K HA 0.088 4.435 4.320 0.044 0.000 0.210 196 K C 2.630 179.119 176.600 -0.185 0.000 1.049 196 K CA 1.683 57.875 56.287 -0.158 0.000 0.929 196 K CB -0.743 31.622 32.500 -0.225 0.000 0.714 196 K HN 0.183 nan 8.250 nan 0.000 0.440 197 A N 1.654 124.355 122.820 -0.199 0.000 1.948 197 A HA -0.110 4.236 4.320 0.044 0.000 0.220 197 A C 2.203 179.577 177.584 -0.350 0.000 1.177 197 A CA 1.667 53.491 52.037 -0.354 0.000 0.636 197 A CB -0.568 18.324 19.000 -0.180 0.000 0.815 197 A HN 0.384 nan 8.150 nan 0.000 0.449 198 L N -2.009 119.159 121.223 -0.092 0.000 2.585 198 L HA 0.109 4.475 4.340 0.044 0.000 0.226 198 L C 2.058 178.918 176.870 -0.017 0.000 1.113 198 L CA 0.263 55.099 54.840 -0.006 0.000 0.876 198 L CB 0.002 42.113 42.059 0.086 0.000 1.072 198 L HN 0.446 nan 8.230 nan 0.000 0.468 199 E N -0.103 120.066 120.200 -0.052 0.000 2.175 199 E HA 0.145 4.522 4.350 0.044 0.000 0.193 199 E C 0.292 176.858 176.600 -0.056 0.000 0.962 199 E CA -0.001 56.377 56.400 -0.037 0.000 0.981 199 E CB 0.502 30.183 29.700 -0.031 0.000 1.093 199 E HN 0.233 nan 8.360 nan 0.000 0.483 200 N N 2.529 121.179 118.700 -0.083 0.000 3.012 200 N HA 0.260 5.027 4.740 0.044 0.000 0.270 200 N C -2.679 172.756 175.510 -0.125 0.000 1.469 200 N CA -0.914 52.087 53.050 -0.082 0.000 0.928 200 N CB 1.459 39.905 38.487 -0.068 0.000 1.219 200 N HN 0.048 nan 8.380 nan 0.000 0.492 201 P HA 0.125 nan 4.420 nan 0.000 0.276 201 P C -0.256 176.970 177.300 -0.124 0.000 1.230 201 P CA 0.037 62.985 63.100 -0.254 0.000 0.776 201 P CB 0.674 32.119 31.700 -0.425 0.000 0.888 202 T N 4.980 119.471 114.554 -0.105 0.000 2.855 202 T HA 0.184 4.561 4.350 0.044 0.000 0.290 202 T C 0.466 175.172 174.700 0.010 0.000 0.941 202 T CA -0.561 61.515 62.100 -0.040 0.000 1.030 202 T CB -0.302 68.544 68.868 -0.037 0.000 0.935 202 T HN 0.141 nan 8.240 nan 0.000 0.564 203 R N 3.427 123.948 120.500 0.035 0.000 2.734 203 R HA 0.211 4.577 4.340 0.044 0.000 0.266 203 R C -2.572 173.762 176.300 0.057 0.000 1.044 203 R CA -2.374 53.773 56.100 0.078 0.000 1.128 203 R CB -0.735 29.607 30.300 0.070 0.000 1.010 203 R HN 0.329 nan 8.270 nan 0.000 0.461 204 P HA 0.052 nan 4.420 nan 0.000 0.271 204 P C -0.665 176.737 177.300 0.169 0.000 1.220 204 P CA -0.117 63.037 63.100 0.089 0.000 0.768 204 P CB 0.259 31.987 31.700 0.046 0.000 0.848 205 F N 5.671 125.621 119.950 -0.001 0.000 2.371 205 F HA 0.472 5.025 4.527 0.044 0.000 0.363 205 F C -1.043 174.755 175.800 -0.003 0.000 1.122 205 F CA -1.696 56.306 58.000 0.004 0.000 1.129 205 F CB -0.024 38.983 39.000 0.012 0.000 1.173 205 F HN 0.081 nan 8.300 nan 0.000 0.489 206 L N 5.817 127.027 121.223 -0.023 0.000 2.334 206 L HA 0.900 5.266 4.340 0.044 0.000 0.272 206 L C -1.241 175.450 176.870 -0.298 0.000 1.020 206 L CA -0.442 54.273 54.840 -0.209 0.000 0.812 206 L CB 1.754 43.757 42.059 -0.094 0.000 1.264 206 L HN 0.692 nan 8.230 nan 0.000 0.439 207 A N 4.906 127.542 122.820 -0.306 0.000 2.357 207 A HA 0.724 5.071 4.320 0.044 0.000 0.295 207 A C -1.215 176.269 177.584 -0.167 0.000 1.121 207 A CA -0.345 51.566 52.037 -0.209 0.000 0.742 207 A CB 0.473 19.312 19.000 -0.268 0.000 1.181 207 A HN 0.562 nan 8.150 nan 0.000 0.454 208 I N 2.892 123.400 120.570 -0.103 0.000 2.315 208 I HA 0.401 4.597 4.170 0.044 0.000 0.291 208 I C -0.191 175.927 176.117 0.003 0.000 1.006 208 I CA 0.230 61.419 61.300 -0.185 0.000 1.265 208 I CB 1.065 38.801 38.000 -0.440 0.000 1.387 208 I HN 0.524 nan 8.210 nan 0.000 0.475 209 L N 5.628 126.804 121.223 -0.078 0.000 2.342 209 L HA 0.961 5.327 4.340 0.044 0.000 0.271 209 L C 0.435 177.295 176.870 -0.016 0.000 1.008 209 L CA -0.422 54.414 54.840 -0.007 0.000 0.818 209 L CB 1.967 43.989 42.059 -0.062 0.000 1.296 209 L HN 0.778 nan 8.230 nan 0.000 0.427 210 G N -0.172 108.661 108.800 0.055 0.000 2.650 210 G HA2 0.699 4.685 3.960 0.044 0.000 0.310 210 G HA3 0.699 4.685 3.960 0.044 0.000 0.310 210 G C -0.600 174.354 174.900 0.090 0.000 1.270 210 G CA 0.047 45.188 45.100 0.069 0.000 0.810 210 G HN 1.051 nan 8.290 nan 0.000 0.493 211 G N -1.734 107.137 108.800 0.120 0.000 2.428 211 G HA2 0.401 4.387 3.960 0.044 0.000 0.202 211 G HA3 0.401 4.387 3.960 0.044 0.000 0.202 211 G C 0.933 175.914 174.900 0.135 0.000 1.247 211 G CA 1.095 46.268 45.100 0.122 0.000 1.020 211 G HN 2.008 nan 8.290 nan 0.000 0.529 212 A N -0.586 122.302 122.820 0.114 0.000 1.864 212 A HA 0.509 4.855 4.320 0.044 0.000 0.213 212 A C 1.184 178.829 177.584 0.102 0.000 1.266 212 A CA 1.867 53.970 52.037 0.110 0.000 0.612 212 A CB -0.150 18.895 19.000 0.075 0.000 0.940 212 A HN 0.600 nan 8.150 nan 0.000 0.463 213 K N 0.170 120.614 120.400 0.073 0.000 2.138 213 K HA 0.358 4.705 4.320 0.044 0.000 0.263 213 K C 0.677 177.319 176.600 0.070 0.000 0.965 213 K CA -0.064 56.260 56.287 0.061 0.000 0.868 213 K CB 1.874 34.393 32.500 0.031 0.000 1.083 213 K HN 0.150 nan 8.250 nan 0.000 0.443 214 V N 1.523 121.484 119.914 0.078 0.000 2.788 214 V HA -0.060 4.086 4.120 0.044 0.000 0.251 214 V C 1.738 177.870 176.094 0.064 0.000 1.068 214 V CA 1.943 64.309 62.300 0.111 0.000 1.090 214 V CB -0.201 31.742 31.823 0.201 0.000 0.710 214 V HN 0.773 nan 8.190 nan 0.000 0.467 215 A N 0.249 123.082 122.820 0.022 0.000 1.978 215 A HA -0.219 4.128 4.320 0.044 0.000 0.220 215 A C 1.892 179.485 177.584 0.014 0.000 1.170 215 A CA 2.034 54.072 52.037 0.003 0.000 0.636 215 A CB -0.662 18.328 19.000 -0.017 0.000 0.810 215 A HN 0.675 nan 8.150 nan 0.000 0.448 216 D N -0.405 120.009 120.400 0.023 0.000 2.317 216 D HA -0.028 4.638 4.640 0.044 0.000 0.211 216 D C 0.875 177.192 176.300 0.029 0.000 0.966 216 D CA 0.824 54.838 54.000 0.023 0.000 0.876 216 D CB -0.034 40.780 40.800 0.024 0.000 0.927 216 D HN 0.540 nan 8.370 nan 0.000 0.519 217 K N 0.464 120.889 120.400 0.042 0.000 2.455 217 K HA 0.174 4.520 4.320 0.044 0.000 0.206 217 K C 1.277 177.911 176.600 0.057 0.000 1.027 217 K CA -0.300 56.015 56.287 0.047 0.000 1.113 217 K CB 1.195 33.726 32.500 0.051 0.000 0.850 217 K HN -0.033 nan 8.250 nan 0.000 0.503 218 I N 1.364 121.963 120.570 0.050 0.000 2.226 218 I HA -0.238 3.959 4.170 0.044 0.000 0.245 218 I C 2.337 178.478 176.117 0.041 0.000 1.100 218 I CA 1.727 63.056 61.300 0.049 0.000 1.374 218 I CB -0.689 37.326 38.000 0.024 0.000 1.057 218 I HN 0.287 nan 8.210 nan 0.000 0.413 219 Q N 0.265 120.082 119.800 0.030 0.000 2.230 219 Q HA -0.144 4.222 4.340 0.044 0.000 0.202 219 Q C 2.104 178.122 176.000 0.030 0.000 0.963 219 Q CA 0.882 56.700 55.803 0.025 0.000 0.866 219 Q CB -0.035 28.713 28.738 0.017 0.000 0.931 219 Q HN 0.375 nan 8.270 nan 0.000 0.452 220 L N -0.252 120.991 121.223 0.034 0.000 2.044 220 L HA -0.061 4.306 4.340 0.044 0.000 0.205 220 L C 1.744 178.638 176.870 0.040 0.000 1.075 220 L CA 1.542 56.405 54.840 0.038 0.000 0.747 220 L CB -0.249 41.834 42.059 0.039 0.000 0.903 220 L HN 0.287 nan 8.230 nan 0.000 0.435 221 I N -0.645 119.953 120.570 0.046 0.000 2.142 221 I HA -0.264 3.933 4.170 0.044 0.000 0.240 221 I C 2.267 178.410 176.117 0.043 0.000 1.078 221 I CA 1.458 62.786 61.300 0.046 0.000 1.343 221 I CB -0.673 37.383 38.000 0.094 0.000 1.046 221 I HN 0.297 nan 8.210 nan 0.000 0.405 222 D N 1.290 121.719 120.400 0.047 0.000 2.126 222 D HA -0.282 4.385 4.640 0.044 0.000 0.190 222 D C 1.896 178.217 176.300 0.035 0.000 1.001 222 D CA 1.820 55.843 54.000 0.039 0.000 0.841 222 D CB -0.410 40.410 40.800 0.032 0.000 0.949 222 D HN 0.320 nan 8.370 nan 0.000 0.446 223 N N -0.195 118.528 118.700 0.037 0.000 2.058 223 N HA -0.137 4.630 4.740 0.044 0.000 0.191 223 N C 2.358 177.900 175.510 0.053 0.000 1.037 223 N CA 0.793 53.869 53.050 0.044 0.000 0.848 223 N CB -0.248 38.266 38.487 0.046 0.000 1.021 223 N HN 0.216 nan 8.380 nan 0.000 0.422 224 L N 1.148 122.400 121.223 0.048 0.000 2.127 224 L HA -0.159 4.207 4.340 0.044 0.000 0.211 224 L C 2.378 179.252 176.870 0.007 0.000 1.089 224 L CA 0.692 55.554 54.840 0.035 0.000 0.757 224 L CB -0.348 41.708 42.059 -0.004 0.000 0.899 224 L HN 0.289 nan 8.230 nan 0.000 0.434 225 L N -0.535 120.694 121.223 0.010 0.000 2.265 225 L HA -0.218 4.148 4.340 0.044 0.000 0.215 225 L C 1.614 178.497 176.870 0.022 0.000 1.117 225 L CA 0.802 55.646 54.840 0.007 0.000 0.782 225 L CB -0.451 41.619 42.059 0.020 0.000 0.914 225 L HN 0.300 nan 8.230 nan 0.000 0.441 226 D N -0.676 119.748 120.400 0.039 0.000 2.349 226 D HA -0.046 4.621 4.640 0.044 0.000 0.215 226 D C 1.870 178.215 176.300 0.075 0.000 1.016 226 D CA 0.567 54.596 54.000 0.049 0.000 0.870 226 D CB 0.340 41.170 40.800 0.049 0.000 0.917 226 D HN 0.319 nan 8.370 nan 0.000 0.524 227 K N 0.366 120.823 120.400 0.095 0.000 2.266 227 K HA 0.108 4.454 4.320 0.044 0.000 0.209 227 K C 1.355 178.076 176.600 0.201 0.000 1.065 227 K CA 0.154 56.555 56.287 0.190 0.000 0.946 227 K CB -0.517 32.172 32.500 0.315 0.000 1.069 227 K HN 0.086 nan 8.250 nan 0.000 0.472 228 V N 1.702 121.598 119.914 -0.031 0.000 3.376 228 V HA 0.050 4.196 4.120 0.044 0.000 0.303 228 V C 0.375 176.420 176.094 -0.082 0.000 1.100 228 V CA 0.173 62.321 62.300 -0.252 0.000 1.126 228 V CB 0.574 32.059 31.823 -0.564 0.000 1.085 228 V HN 0.117 nan 8.190 nan 0.000 0.480 229 D N 0.601 120.949 120.400 -0.086 0.000 2.369 229 D HA 0.174 4.841 4.640 0.044 0.000 0.231 229 D C 0.826 177.089 176.300 -0.062 0.000 0.967 229 D CA 1.374 55.357 54.000 -0.029 0.000 0.905 229 D CB 0.083 40.890 40.800 0.011 0.000 1.044 229 D HN 0.937 nan 8.370 nan 0.000 0.487 230 S N -0.472 115.162 115.700 -0.109 0.000 2.595 230 S HA 0.688 5.184 4.470 0.044 0.000 0.281 230 S C -0.872 173.625 174.600 -0.172 0.000 1.117 230 S CA -0.973 57.161 58.200 -0.111 0.000 0.873 230 S CB 2.224 65.373 63.200 -0.085 0.000 1.108 230 S HN 0.133 nan 8.310 nan 0.000 0.477 231 I N 1.269 121.742 120.570 -0.161 0.000 2.644 231 I HA 0.541 4.738 4.170 0.044 0.000 0.291 231 I C -1.882 174.103 176.117 -0.220 0.000 1.180 231 I CA -1.258 59.922 61.300 -0.200 0.000 1.040 231 I CB 1.442 39.338 38.000 -0.174 0.000 1.255 231 I HN 0.789 nan 8.210 nan 0.000 0.422 232 I N 7.760 128.152 120.570 -0.297 0.000 2.392 232 I HA 0.428 4.625 4.170 0.044 0.000 0.295 232 I C -0.624 175.251 176.117 -0.402 0.000 0.985 232 I CA -0.696 60.347 61.300 -0.428 0.000 1.221 232 I CB 1.866 39.450 38.000 -0.694 0.000 1.366 232 I HN 0.425 nan 8.210 nan 0.000 0.467 233 I N 5.336 125.676 120.570 -0.384 0.000 2.466 233 I HA 0.400 4.596 4.170 0.044 0.000 0.279 233 I C 0.395 176.377 176.117 -0.225 0.000 1.033 233 I CA -0.090 61.001 61.300 -0.349 0.000 1.123 233 I CB 1.510 39.180 38.000 -0.550 0.000 1.237 233 I HN 0.675 nan 8.210 nan 0.000 0.460 234 G N 3.100 111.804 108.800 -0.159 0.000 3.107 234 G HA2 0.786 4.772 3.960 0.044 0.000 0.232 234 G HA3 0.786 4.772 3.960 0.044 0.000 0.232 234 G C 0.125 175.050 174.900 0.042 0.000 1.339 234 G CA -0.264 44.846 45.100 0.017 0.000 1.033 234 G HN 0.857 nan 8.290 nan 0.000 0.567 235 G N -1.272 107.606 108.800 0.131 0.000 2.601 235 G HA2 0.205 4.191 3.960 0.044 0.000 0.252 235 G HA3 0.205 4.191 3.960 0.044 0.000 0.252 235 G C 1.257 176.307 174.900 0.250 0.000 1.294 235 G CA 0.524 45.737 45.100 0.188 0.000 0.912 235 G HN 1.830 nan 8.290 nan 0.000 0.574 236 G N -0.660 108.338 108.800 0.329 0.000 2.679 236 G HA2 0.177 4.163 3.960 0.044 0.000 0.212 236 G HA3 0.177 4.163 3.960 0.044 0.000 0.212 236 G C 1.622 176.758 174.900 0.394 0.000 1.137 236 G CA 1.639 47.028 45.100 0.481 0.000 0.787 236 G HN 0.800 nan 8.290 nan 0.000 0.534 237 M N 0.671 120.394 119.600 0.205 0.000 2.123 237 M HA 0.192 4.699 4.480 0.044 0.000 0.263 237 M C 2.766 179.144 176.300 0.130 0.000 1.069 237 M CA 1.474 56.864 55.300 0.149 0.000 1.133 237 M CB -0.008 32.626 32.600 0.056 0.000 1.356 237 M HN 0.216 nan 8.290 nan 0.000 0.415 238 A N 0.236 123.022 122.820 -0.056 0.000 1.986 238 A HA -0.188 4.159 4.320 0.044 0.000 0.220 238 A C 1.716 179.228 177.584 -0.120 0.000 1.171 238 A CA 1.618 53.565 52.037 -0.149 0.000 0.640 238 A CB -1.339 17.511 19.000 -0.249 0.000 0.811 238 A HN 0.617 nan 8.150 nan 0.000 0.451 239 F N 0.461 120.493 119.950 0.138 0.000 2.202 239 F HA -0.154 4.399 4.527 0.044 0.000 0.301 239 F C 2.664 178.631 175.800 0.278 0.000 1.082 239 F CA 1.737 59.810 58.000 0.122 0.000 1.313 239 F CB -1.126 37.901 39.000 0.045 0.000 1.024 239 F HN 0.128 nan 8.300 nan 0.000 0.495 240 T N -0.327 114.504 114.554 0.462 0.000 2.812 240 T HA -0.117 4.260 4.350 0.044 0.000 0.264 240 T C 1.728 176.625 174.700 0.327 0.000 1.042 240 T CA 1.063 63.420 62.100 0.429 0.000 1.140 240 T CB -0.505 68.447 68.868 0.139 0.000 0.870 240 T HN 0.036 nan 8.240 nan 0.000 0.445 241 F N 1.888 121.909 119.950 0.119 0.000 2.171 241 F HA 0.026 4.579 4.527 0.044 0.000 0.300 241 F C 2.341 178.201 175.800 0.099 0.000 1.090 241 F CA 0.844 58.895 58.000 0.086 0.000 1.293 241 F CB -0.258 38.770 39.000 0.047 0.000 1.013 241 F HN 0.057 nan 8.300 nan 0.000 0.486 242 K N 0.096 120.671 120.400 0.291 0.000 2.076 242 K HA -0.145 4.202 4.320 0.044 0.000 0.204 242 K C 2.077 178.785 176.600 0.179 0.000 1.051 242 K CA 0.952 57.367 56.287 0.214 0.000 0.949 242 K CB -0.325 32.303 32.500 0.212 0.000 0.726 242 K HN 0.179 nan 8.250 nan 0.000 0.443 243 K N 1.446 121.962 120.400 0.192 0.000 2.209 243 K HA -0.090 4.257 4.320 0.044 0.000 0.204 243 K C 1.844 178.513 176.600 0.116 0.000 1.048 243 K CA 0.756 57.115 56.287 0.120 0.000 0.940 243 K CB 0.237 32.758 32.500 0.035 0.000 0.729 243 K HN -0.081 nan 8.250 nan 0.000 0.451 244 V N 1.031 121.035 119.914 0.150 0.000 2.374 244 V HA -0.139 4.007 4.120 0.044 0.000 0.241 244 V C 2.138 178.270 176.094 0.064 0.000 1.034 244 V CA 1.075 63.434 62.300 0.098 0.000 1.037 244 V CB -0.209 31.649 31.823 0.057 0.000 0.682 244 V HN 0.239 nan 8.190 nan 0.000 0.463 245 L N -0.144 121.123 121.223 0.073 0.000 2.109 245 L HA -0.010 4.356 4.340 0.044 0.000 0.207 245 L C 1.874 178.785 176.870 0.069 0.000 1.086 245 L CA 1.472 56.352 54.840 0.068 0.000 0.760 245 L CB -0.372 41.744 42.059 0.096 0.000 0.910 245 L HN 0.385 nan 8.230 nan 0.000 0.437 246 E N -0.783 119.468 120.200 0.085 0.000 2.603 246 E HA 0.042 4.418 4.350 0.044 0.000 0.211 246 E C -0.121 176.519 176.600 0.066 0.000 0.995 246 E CA -0.150 56.294 56.400 0.073 0.000 0.990 246 E CB 0.318 30.069 29.700 0.085 0.000 1.036 246 E HN 0.281 nan 8.360 nan 0.000 0.475 247 N N 1.493 120.231 118.700 0.063 0.000 2.681 247 N HA -0.154 4.612 4.740 0.044 0.000 0.250 247 N C -0.836 174.705 175.510 0.053 0.000 1.133 247 N CA 1.058 54.136 53.050 0.047 0.000 0.732 247 N CB -1.080 37.426 38.487 0.033 0.000 1.107 247 N HN 0.060 nan 8.380 nan 0.000 0.559 248 T N 0.719 115.323 114.554 0.084 0.000 2.946 248 T HA -0.064 4.313 4.350 0.044 0.000 0.311 248 T C 0.353 175.102 174.700 0.081 0.000 1.063 248 T CA 0.081 62.247 62.100 0.110 0.000 1.139 248 T CB 0.802 69.780 68.868 0.184 0.000 0.994 248 T HN 0.207 nan 8.240 nan 0.000 0.547 249 E N 2.729 122.978 120.200 0.082 0.000 2.089 249 E HA 0.357 4.734 4.350 0.044 0.000 0.284 249 E C -0.080 176.563 176.600 0.070 0.000 1.023 249 E CA -0.549 55.878 56.400 0.046 0.000 0.819 249 E CB 0.233 29.955 29.700 0.036 0.000 1.076 249 E HN 0.583 nan 8.360 nan 0.000 0.396 250 I N 1.652 122.238 120.570 0.026 0.000 2.498 250 I HA 0.641 4.838 4.170 0.044 0.000 0.301 250 I C 0.767 176.865 176.117 -0.031 0.000 0.984 250 I CA -0.752 60.561 61.300 0.021 0.000 1.204 250 I CB 1.790 39.819 38.000 0.048 0.000 1.362 250 I HN 0.510 nan 8.210 nan 0.000 0.471 251 G N 3.131 111.908 108.800 -0.038 0.000 2.832 251 G HA2 0.008 3.995 3.960 0.044 0.000 0.187 251 G HA3 0.008 3.995 3.960 0.044 0.000 0.187 251 G C 0.080 174.953 174.900 -0.045 0.000 1.817 251 G CA 0.308 45.403 45.100 -0.009 0.000 0.896 251 G HN 0.726 nan 8.290 nan 0.000 0.453 252 D N 0.426 120.796 120.400 -0.049 0.000 2.615 252 D HA 0.346 5.012 4.640 0.044 0.000 0.236 252 D C 0.575 176.802 176.300 -0.120 0.000 1.233 252 D CA -0.170 53.795 54.000 -0.058 0.000 0.829 252 D CB 0.601 41.384 40.800 -0.028 0.000 1.024 252 D HN 0.046 nan 8.370 nan 0.000 0.490 253 S N 0.271 115.837 115.700 -0.224 0.000 2.608 253 S HA 0.200 4.697 4.470 0.044 0.000 0.261 253 S C 0.666 175.136 174.600 -0.216 0.000 1.314 253 S CA -0.587 57.351 58.200 -0.438 0.000 0.992 253 S CB 0.977 63.566 63.200 -1.019 0.000 0.935 253 S HN 0.107 nan 8.310 nan 0.000 0.564 254 I N 2.230 122.678 120.570 -0.203 0.000 2.662 254 I HA 0.105 4.301 4.170 0.044 0.000 0.285 254 I C -0.387 175.870 176.117 0.232 0.000 1.161 254 I CA 0.463 61.787 61.300 0.041 0.000 1.415 254 I CB -0.983 37.072 38.000 0.092 0.000 1.385 254 I HN 0.428 nan 8.210 nan 0.000 0.552 255 F N 6.537 126.507 119.950 0.033 0.000 2.499 255 F HA 0.305 4.858 4.527 0.044 0.000 0.333 255 F C 0.053 175.881 175.800 0.047 0.000 1.138 255 F CA -1.110 56.927 58.000 0.061 0.000 0.945 255 F CB 1.046 40.069 39.000 0.039 0.000 1.181 255 F HN 0.386 nan 8.300 nan 0.000 0.435 256 D N 5.478 125.661 120.400 -0.361 0.000 2.441 256 D HA 0.083 4.749 4.640 0.044 0.000 0.221 256 D C 1.089 177.050 176.300 -0.565 0.000 1.156 256 D CA 0.072 53.882 54.000 -0.316 0.000 0.896 256 D CB 1.261 41.961 40.800 -0.166 0.000 1.028 256 D HN 0.605 nan 8.370 nan 0.000 0.509 257 K N 3.246 123.396 120.400 -0.417 0.000 2.020 257 K HA -0.202 4.144 4.320 0.044 0.000 0.212 257 K C 1.674 178.138 176.600 -0.227 0.000 1.050 257 K CA 1.904 58.001 56.287 -0.317 0.000 0.929 257 K CB -0.165 32.290 32.500 -0.075 0.000 0.714 257 K HN 0.370 nan 8.250 nan 0.000 0.443 258 A N -0.313 122.414 122.820 -0.155 0.000 1.969 258 A HA 0.024 4.370 4.320 0.044 0.000 0.218 258 A C 2.357 179.865 177.584 -0.126 0.000 1.169 258 A CA 1.664 53.637 52.037 -0.107 0.000 0.635 258 A CB -1.078 17.880 19.000 -0.070 0.000 0.810 258 A HN 0.506 nan 8.150 nan 0.000 0.445 259 G N -0.834 107.869 108.800 -0.162 0.000 2.484 259 G HA2 0.133 4.120 3.960 0.044 0.000 0.218 259 G HA3 0.133 4.120 3.960 0.044 0.000 0.218 259 G C 1.511 176.286 174.900 -0.208 0.000 1.130 259 G CA 1.022 46.033 45.100 -0.149 0.000 0.784 259 G HN 0.722 nan 8.290 nan 0.000 0.543 260 A N 0.750 123.404 122.820 -0.277 0.000 2.066 260 A HA 0.071 4.417 4.320 0.044 0.000 0.218 260 A C 2.164 179.663 177.584 -0.142 0.000 1.157 260 A CA 1.377 53.270 52.037 -0.239 0.000 0.670 260 A CB -0.143 18.700 19.000 -0.262 0.000 0.804 260 A HN 0.302 nan 8.150 nan 0.000 0.453 261 E N -0.069 120.061 120.200 -0.117 0.000 2.110 261 E HA -0.162 4.215 4.350 0.044 0.000 0.193 261 E C 1.605 178.155 176.600 -0.082 0.000 0.988 261 E CA 1.248 57.603 56.400 -0.075 0.000 0.804 261 E CB -0.296 29.369 29.700 -0.058 0.000 0.745 261 E HN 0.692 nan 8.360 nan 0.000 0.458 262 I N 0.327 120.834 120.570 -0.104 0.000 3.030 262 I HA -0.128 4.069 4.170 0.044 0.000 0.270 262 I C 2.294 178.324 176.117 -0.144 0.000 1.211 262 I CA 0.286 61.528 61.300 -0.097 0.000 1.479 262 I CB -0.359 37.597 38.000 -0.073 0.000 1.105 262 I HN -0.164 nan 8.210 nan 0.000 0.447 263 V N 1.915 121.682 119.914 -0.246 0.000 2.317 263 V HA -0.244 3.902 4.120 0.044 0.000 0.251 263 V C -0.085 175.874 176.094 -0.225 0.000 1.065 263 V CA 2.362 64.420 62.300 -0.403 0.000 1.049 263 V CB -1.816 29.669 31.823 -0.563 0.000 0.651 263 V HN 0.353 nan 8.190 nan 0.000 0.450 264 P HA -0.098 nan 4.420 nan 0.000 0.216 264 P C 1.545 178.819 177.300 -0.043 0.000 1.153 264 P CA 1.189 64.249 63.100 -0.066 0.000 0.848 264 P CB -0.029 31.645 31.700 -0.044 0.000 0.787 265 K N -0.248 120.125 120.400 -0.045 0.000 2.009 265 K HA -0.112 4.235 4.320 0.044 0.000 0.210 265 K C 2.029 178.624 176.600 -0.007 0.000 1.049 265 K CA 1.362 57.635 56.287 -0.023 0.000 0.929 265 K CB -1.375 31.111 32.500 -0.023 0.000 0.714 265 K HN 0.079 nan 8.250 nan 0.000 0.440 266 L N -0.020 121.197 121.223 -0.010 0.000 2.079 266 L HA -0.180 4.187 4.340 0.044 0.000 0.210 266 L C 2.338 179.241 176.870 0.055 0.000 1.081 266 L CA 0.804 55.665 54.840 0.035 0.000 0.752 266 L CB -0.406 41.697 42.059 0.073 0.000 0.896 266 L HN 0.238 nan 8.230 nan 0.000 0.433 267 M N -0.595 119.029 119.600 0.040 0.000 2.132 267 M HA -0.158 4.348 4.480 0.044 0.000 0.263 267 M C 2.165 178.487 176.300 0.037 0.000 1.065 267 M CA 1.551 56.886 55.300 0.059 0.000 1.122 267 M CB -0.959 31.669 32.600 0.046 0.000 1.365 267 M HN 0.252 nan 8.290 nan 0.000 0.411 268 E N 0.049 120.261 120.200 0.020 0.000 2.058 268 E HA -0.250 4.126 4.350 0.044 0.000 0.194 268 E C 2.086 178.698 176.600 0.020 0.000 0.997 268 E CA 1.429 57.839 56.400 0.016 0.000 0.801 268 E CB -0.194 29.511 29.700 0.009 0.000 0.746 268 E HN 0.447 nan 8.360 nan 0.000 0.450 269 K N 0.781 121.194 120.400 0.022 0.000 2.057 269 K HA -0.170 4.176 4.320 0.044 0.000 0.207 269 K C 2.163 178.779 176.600 0.025 0.000 1.049 269 K CA 1.231 57.531 56.287 0.023 0.000 0.931 269 K CB -0.145 32.370 32.500 0.024 0.000 0.714 269 K HN 0.089 nan 8.250 nan 0.000 0.440 270 A N 1.548 124.389 122.820 0.034 0.000 1.892 270 A HA -0.244 4.102 4.320 0.044 0.000 0.218 270 A C 1.956 179.554 177.584 0.023 0.000 1.188 270 A CA 2.068 54.124 52.037 0.031 0.000 0.631 270 A CB -0.501 18.527 19.000 0.047 0.000 0.822 270 A HN 0.368 nan 8.150 nan 0.000 0.447 271 K N -0.502 119.914 120.400 0.025 0.000 2.026 271 K HA -0.075 4.272 4.320 0.044 0.000 0.208 271 K C 2.358 178.968 176.600 0.017 0.000 1.048 271 K CA 1.152 57.452 56.287 0.020 0.000 0.929 271 K CB -0.410 32.103 32.500 0.021 0.000 0.713 271 K HN 0.446 nan 8.250 nan 0.000 0.439 272 A N 1.903 124.733 122.820 0.017 0.000 1.917 272 A HA -0.210 4.136 4.320 0.044 0.000 0.219 272 A C 1.814 179.407 177.584 0.015 0.000 1.182 272 A CA 1.691 53.737 52.037 0.015 0.000 0.633 272 A CB -0.216 18.793 19.000 0.015 0.000 0.819 272 A HN 0.114 nan 8.150 nan 0.000 0.448 273 K N -1.716 118.694 120.400 0.016 0.000 2.379 273 K HA 0.157 4.503 4.320 0.044 0.000 0.194 273 K C 1.054 177.662 176.600 0.013 0.000 1.031 273 K CA 0.735 57.032 56.287 0.016 0.000 1.037 273 K CB -0.137 32.374 32.500 0.017 0.000 0.824 273 K HN 0.844 nan 8.250 nan 0.000 0.516 274 G N 1.964 110.771 108.800 0.012 0.000 2.225 274 G HA2 -0.222 3.764 3.960 0.044 0.000 0.264 274 G HA3 -0.222 3.764 3.960 0.044 0.000 0.264 274 G C 0.034 174.937 174.900 0.004 0.000 1.060 274 G CA 0.149 45.254 45.100 0.009 0.000 0.833 274 G HN 0.094 nan 8.290 nan 0.000 0.498 275 V N 0.287 120.202 119.914 0.001 0.000 2.546 275 V HA 0.341 4.488 4.120 0.044 0.000 0.284 275 V C 0.900 176.985 176.094 -0.014 0.000 1.050 275 V CA -0.375 61.917 62.300 -0.014 0.000 0.981 275 V CB 1.849 33.659 31.823 -0.021 0.000 0.990 275 V HN 0.465 nan 8.190 nan 0.000 0.474 276 E N 3.938 124.122 120.200 -0.026 0.000 2.129 276 E HA 0.270 4.646 4.350 0.044 0.000 0.283 276 E C -1.150 175.427 176.600 -0.038 0.000 1.080 276 E CA -0.398 55.988 56.400 -0.024 0.000 0.867 276 E CB 1.147 30.832 29.700 -0.025 0.000 1.056 276 E HN 0.512 nan 8.360 nan 0.000 0.404 277 V N 5.967 125.869 119.914 -0.020 0.000 2.348 277 V HA 0.143 4.290 4.120 0.044 0.000 0.270 277 V C 0.013 176.095 176.094 -0.020 0.000 1.037 277 V CA -0.621 61.661 62.300 -0.031 0.000 0.872 277 V CB 1.240 33.070 31.823 0.012 0.000 1.002 277 V HN 0.445 nan 8.190 nan 0.000 0.464 278 V N 7.260 127.146 119.914 -0.046 0.000 2.394 278 V HA 0.486 4.633 4.120 0.044 0.000 0.282 278 V C 0.081 176.207 176.094 0.054 0.000 1.031 278 V CA -0.302 62.010 62.300 0.020 0.000 0.881 278 V CB 1.422 33.261 31.823 0.027 0.000 0.982 278 V HN 0.598 nan 8.190 nan 0.000 0.451 279 L N 5.439 126.735 121.223 0.123 0.000 2.301 279 L HA 0.600 4.966 4.340 0.044 0.000 0.264 279 L C -2.578 174.408 176.870 0.193 0.000 1.016 279 L CA -2.202 52.725 54.840 0.144 0.000 0.821 279 L CB 2.580 44.687 42.059 0.080 0.000 1.346 279 L HN 0.370 nan 8.230 nan 0.000 0.429 280 P HA -0.002 nan 4.420 nan 0.000 0.271 280 P C 0.666 177.848 177.300 -0.196 0.000 1.226 280 P CA -0.169 62.910 63.100 -0.034 0.000 0.765 280 P CB 0.698 32.503 31.700 0.176 0.000 0.835 281 V N 0.068 119.783 119.914 -0.332 0.000 3.052 281 V HA 0.124 4.270 4.120 0.044 0.000 0.254 281 V C 0.359 176.116 176.094 -0.561 0.000 1.100 281 V CA 0.909 63.006 62.300 -0.338 0.000 1.112 281 V CB -0.799 30.884 31.823 -0.232 0.000 0.738 281 V HN 0.490 nan 8.190 nan 0.000 0.469 282 D N -0.558 119.398 120.400 -0.740 0.000 2.609 282 D HA 0.537 5.204 4.640 0.044 0.000 0.239 282 D C -1.112 174.721 176.300 -0.779 0.000 1.229 282 D CA -0.515 53.000 54.000 -0.808 0.000 0.808 282 D CB 1.670 42.256 40.800 -0.357 0.000 1.448 282 D HN 0.171 nan 8.370 nan 0.000 0.433 283 F N -0.940 119.043 119.950 0.055 0.000 2.643 283 F HA 0.539 5.092 4.527 0.044 0.000 0.314 283 F C -0.332 175.551 175.800 0.139 0.000 1.096 283 F CA -1.341 56.730 58.000 0.119 0.000 0.953 283 F CB 1.312 40.449 39.000 0.227 0.000 1.345 283 F HN 0.066 nan 8.300 nan 0.000 0.468 284 I N 3.828 124.631 120.570 0.389 0.000 2.312 284 I HA 0.363 4.559 4.170 0.044 0.000 0.290 284 I C 0.098 176.431 176.117 0.361 0.000 1.008 284 I CA -0.727 60.777 61.300 0.339 0.000 1.226 284 I CB 0.707 38.926 38.000 0.365 0.000 1.371 284 I HN 0.551 nan 8.210 nan 0.000 0.468 285 I N 3.204 123.995 120.570 0.369 0.000 2.797 285 I HA 0.907 5.103 4.170 0.044 0.000 0.310 285 I C -0.005 176.405 176.117 0.489 0.000 0.990 285 I CA -0.588 60.950 61.300 0.396 0.000 1.228 285 I CB 1.786 40.059 38.000 0.455 0.000 1.406 285 I HN 0.568 nan 8.210 nan 0.000 0.534 286 A N 2.663 125.665 122.820 0.302 0.000 2.486 286 A HA 0.373 4.719 4.320 0.044 0.000 0.300 286 A C -0.000 177.332 177.584 -0.420 0.000 1.048 286 A CA -0.496 51.564 52.037 0.037 0.000 0.696 286 A CB 1.264 20.246 19.000 -0.030 0.000 1.278 286 A HN 0.876 nan 8.150 nan 0.000 0.405 287 D N 0.737 120.520 120.400 -1.028 0.000 2.363 287 D HA 0.314 4.980 4.640 0.044 0.000 0.220 287 D C 0.411 176.396 176.300 -0.525 0.000 0.994 287 D CA 1.138 54.377 54.000 -1.269 0.000 0.890 287 D CB 0.299 40.283 40.800 -1.361 0.000 0.906 287 D HN 1.004 nan 8.370 nan 0.000 0.530 288 A N -0.382 122.260 122.820 -0.297 0.000 2.605 288 A HA 0.443 4.789 4.320 0.044 0.000 0.294 288 A C -1.720 175.855 177.584 -0.015 0.000 1.062 288 A CA -0.874 51.093 52.037 -0.116 0.000 0.682 288 A CB 0.432 19.373 19.000 -0.098 0.000 1.278 288 A HN 0.058 nan 8.150 nan 0.000 0.410 289 F N 2.439 122.354 119.950 -0.057 0.000 2.619 289 F HA 0.552 5.105 4.527 0.044 0.000 0.350 289 F C 0.285 176.154 175.800 0.115 0.000 1.259 289 F CA 0.849 58.866 58.000 0.028 0.000 1.204 289 F CB -0.187 38.825 39.000 0.019 0.000 1.556 289 F HN 0.451 nan 8.300 nan 0.000 0.650 290 S N 1.719 117.425 115.700 0.011 0.000 2.565 290 S HA 0.542 5.039 4.470 0.044 0.000 0.269 290 S C 0.482 174.845 174.600 -0.394 0.000 1.153 290 S CA -0.307 57.781 58.200 -0.187 0.000 0.835 290 S CB 1.523 64.659 63.200 -0.107 0.000 1.122 290 S HN 0.482 nan 8.310 nan 0.000 0.462 291 A N 0.581 122.848 122.820 -0.921 0.000 2.015 291 A HA 0.029 4.375 4.320 0.044 0.000 0.219 291 A C 0.410 177.819 177.584 -0.293 0.000 1.163 291 A CA 1.274 52.887 52.037 -0.706 0.000 0.646 291 A CB -0.203 18.359 19.000 -0.730 0.000 0.806 291 A HN 0.667 nan 8.150 nan 0.000 0.448 292 D N 0.448 120.711 120.400 -0.227 0.000 2.638 292 D HA 0.562 5.229 4.640 0.044 0.000 0.245 292 D C -0.443 175.808 176.300 -0.081 0.000 1.176 292 D CA 0.473 54.394 54.000 -0.133 0.000 0.996 292 D CB 0.506 41.236 40.800 -0.116 0.000 1.012 292 D HN 0.346 nan 8.370 nan 0.000 0.515 293 A N 1.588 124.389 122.820 -0.032 0.000 2.435 293 A HA 0.524 4.871 4.320 0.044 0.000 0.304 293 A C -0.251 177.343 177.584 0.016 0.000 1.064 293 A CA -0.956 51.072 52.037 -0.014 0.000 0.727 293 A CB 1.033 20.052 19.000 0.032 0.000 1.284 293 A HN 0.219 nan 8.150 nan 0.000 0.415 294 N N 1.320 119.993 118.700 -0.045 0.000 2.475 294 N HA 0.365 5.131 4.740 0.044 0.000 0.267 294 N C 0.765 176.379 175.510 0.172 0.000 1.169 294 N CA 0.592 53.670 53.050 0.047 0.000 0.947 294 N CB 1.104 39.629 38.487 0.064 0.000 1.061 294 N HN 0.798 nan 8.380 nan 0.000 0.466 295 T N -0.066 114.654 114.554 0.278 0.000 2.914 295 T HA 0.445 4.821 4.350 0.044 0.000 0.313 295 T C -0.255 174.738 174.700 0.489 0.000 1.137 295 T CA -0.529 61.816 62.100 0.409 0.000 0.946 295 T CB 0.891 69.917 68.868 0.265 0.000 1.558 295 T HN 0.569 nan 8.240 nan 0.000 0.565 296 K N -0.423 120.180 120.400 0.339 0.000 3.063 296 K HA 0.073 4.419 4.320 0.044 0.000 0.367 296 K C -1.528 175.158 176.600 0.143 0.000 1.279 296 K CA -0.400 55.989 56.287 0.170 0.000 1.008 296 K CB 0.370 32.873 32.500 0.004 0.000 1.270 296 K HN 0.822 nan 8.250 nan 0.000 0.428 297 T N 2.720 117.325 114.554 0.085 0.000 2.909 297 T HA 0.604 4.981 4.350 0.044 0.000 0.289 297 T C -0.138 174.582 174.700 0.034 0.000 1.005 297 T CA -0.130 62.017 62.100 0.077 0.000 1.084 297 T CB 1.088 69.981 68.868 0.042 0.000 0.975 297 T HN 0.510 nan 8.240 nan 0.000 0.509 298 V N -0.161 119.782 119.914 0.050 0.000 3.181 298 V HA 0.970 5.117 4.120 0.044 0.000 0.307 298 V C -0.355 175.733 176.094 -0.011 0.000 1.310 298 V CA -0.940 61.375 62.300 0.024 0.000 1.067 298 V CB 1.705 33.565 31.823 0.061 0.000 1.081 298 V HN 0.999 nan 8.190 nan 0.000 0.453 299 T N -3.529 111.006 114.554 -0.032 0.000 2.742 299 T HA 0.457 4.834 4.350 0.044 0.000 0.282 299 T C 0.550 175.195 174.700 -0.091 0.000 1.025 299 T CA 0.340 62.359 62.100 -0.135 0.000 1.020 299 T CB 1.472 70.270 68.868 -0.118 0.000 1.317 299 T HN 0.773 nan 8.240 nan 0.000 0.538 300 D N 0.473 120.772 120.400 -0.168 0.000 2.177 300 D HA -0.145 4.522 4.640 0.044 0.000 0.189 300 D C 1.826 178.142 176.300 0.028 0.000 1.002 300 D CA 1.543 55.506 54.000 -0.062 0.000 0.845 300 D CB -0.001 40.748 40.800 -0.086 0.000 0.960 300 D HN 0.437 nan 8.370 nan 0.000 0.447 301 K N 0.589 120.986 120.400 -0.004 0.000 2.103 301 K HA -0.063 4.283 4.320 0.044 0.000 0.204 301 K C 2.224 178.834 176.600 0.016 0.000 1.052 301 K CA 0.719 57.011 56.287 0.008 0.000 0.945 301 K CB -0.415 32.080 32.500 -0.008 0.000 0.722 301 K HN 0.416 nan 8.250 nan 0.000 0.443 302 E N 0.461 120.667 120.200 0.010 0.000 2.106 302 E HA -0.013 4.363 4.350 0.044 0.000 0.192 302 E C 0.874 177.494 176.600 0.032 0.000 0.984 302 E CA 0.590 56.995 56.400 0.007 0.000 0.806 302 E CB -0.093 29.602 29.700 -0.009 0.000 0.750 302 E HN 0.386 nan 8.360 nan 0.000 0.458 303 G N 0.834 109.685 108.800 0.084 0.000 2.725 303 G HA2 -0.254 3.733 3.960 0.044 0.000 0.220 303 G HA3 -0.254 3.733 3.960 0.044 0.000 0.220 303 G C -0.579 174.395 174.900 0.124 0.000 1.357 303 G CA -0.432 44.745 45.100 0.127 0.000 0.866 303 G HN 0.137 nan 8.290 nan 0.000 0.548 304 I N 1.628 122.264 120.570 0.110 0.000 2.418 304 I HA 0.378 4.574 4.170 0.044 0.000 0.287 304 I C -2.141 174.000 176.117 0.040 0.000 1.008 304 I CA -2.100 59.251 61.300 0.084 0.000 1.104 304 I CB 2.453 40.518 38.000 0.108 0.000 1.264 304 I HN 0.267 nan 8.210 nan 0.000 0.438 305 P HA 0.103 nan 4.420 nan 0.000 0.269 305 P C -0.433 176.934 177.300 0.112 0.000 1.215 305 P CA -0.306 62.789 63.100 -0.008 0.000 0.780 305 P CB 0.567 32.162 31.700 -0.175 0.000 0.898 306 A N 1.971 124.850 122.820 0.098 0.000 2.498 306 A HA 0.445 4.791 4.320 0.044 0.000 0.239 306 A C 1.539 179.242 177.584 0.197 0.000 1.068 306 A CA 0.896 52.997 52.037 0.107 0.000 0.766 306 A CB -1.248 17.791 19.000 0.065 0.000 1.003 306 A HN 0.835 nan 8.150 nan 0.000 0.497 307 G N 0.660 109.545 108.800 0.142 0.000 2.729 307 G HA2 -0.258 3.728 3.960 0.044 0.000 0.216 307 G HA3 -0.258 3.728 3.960 0.044 0.000 0.216 307 G C 0.181 175.131 174.900 0.084 0.000 1.252 307 G CA 0.243 45.410 45.100 0.112 0.000 0.751 307 G HN 0.852 nan 8.290 nan 0.000 0.527 308 W N 2.787 124.082 121.300 -0.008 0.000 2.093 308 W HA 0.602 5.289 4.660 0.044 0.000 0.352 308 W C 0.949 177.437 176.519 -0.052 0.000 1.294 308 W CA 0.813 58.151 57.345 -0.010 0.000 1.290 308 W CB 0.347 29.814 29.460 0.012 0.000 1.149 308 W HN 0.661 nan 8.180 nan 0.000 0.606 309 Q N 0.977 120.856 119.800 0.132 0.000 2.352 309 Q HA 0.531 4.897 4.340 0.044 0.000 0.270 309 Q C -0.422 175.528 176.000 -0.083 0.000 1.006 309 Q CA -1.051 54.720 55.803 -0.052 0.000 0.880 309 Q CB 1.276 29.952 28.738 -0.104 0.000 1.392 309 Q HN 0.605 nan 8.270 nan 0.000 0.401 310 G N 2.484 111.159 108.800 -0.209 0.000 2.361 310 G HA2 0.408 4.395 3.960 0.044 0.000 0.260 310 G HA3 0.408 4.395 3.960 0.044 0.000 0.260 310 G C 0.148 174.991 174.900 -0.096 0.000 1.261 310 G CA -0.495 44.574 45.100 -0.052 0.000 0.897 310 G HN 0.658 nan 8.290 nan 0.000 0.499 311 L N 1.261 122.425 121.223 -0.098 0.000 2.858 311 L HA 0.361 4.728 4.340 0.044 0.000 0.251 311 L C 0.149 177.041 176.870 0.037 0.000 1.149 311 L CA -0.009 54.691 54.840 -0.233 0.000 0.955 311 L CB 0.424 41.911 42.059 -0.953 0.000 1.289 311 L HN 0.493 nan 8.230 nan 0.000 0.542 312 D N -1.415 119.124 120.400 0.232 0.000 2.653 312 D HA 0.163 4.829 4.640 0.044 0.000 0.258 312 D C -1.066 175.426 176.300 0.321 0.000 1.252 312 D CA -0.606 53.577 54.000 0.304 0.000 0.777 312 D CB 1.229 42.249 40.800 0.366 0.000 1.339 312 D HN -0.265 nan 8.370 nan 0.000 0.422 313 N N 0.074 118.924 118.700 0.249 0.000 2.468 313 N HA 0.434 5.201 4.740 0.044 0.000 0.265 313 N C 0.228 175.791 175.510 0.088 0.000 1.199 313 N CA 0.407 53.551 53.050 0.157 0.000 0.928 313 N CB 0.946 39.487 38.487 0.090 0.000 1.059 313 N HN 0.433 nan 8.380 nan 0.000 0.467 314 G N 3.326 112.135 108.800 0.015 0.000 2.651 314 G HA2 0.153 4.140 3.960 0.044 0.000 0.260 314 G HA3 0.153 4.140 3.960 0.044 0.000 0.260 314 G C -1.484 173.362 174.900 -0.091 0.000 1.216 314 G CA -0.905 44.177 45.100 -0.029 0.000 0.913 314 G HN 0.454 nan 8.290 nan 0.000 0.535 315 P HA -0.076 nan 4.420 nan 0.000 0.215 315 P C 1.721 178.946 177.300 -0.125 0.000 1.153 315 P CA 0.985 64.037 63.100 -0.080 0.000 0.853 315 P CB 0.304 31.973 31.700 -0.052 0.000 0.788 316 E N -0.608 119.501 120.200 -0.152 0.000 2.072 316 E HA -0.081 4.295 4.350 0.044 0.000 0.191 316 E C 2.127 178.576 176.600 -0.252 0.000 0.985 316 E CA 1.107 57.404 56.400 -0.171 0.000 0.801 316 E CB -0.843 28.759 29.700 -0.164 0.000 0.750 316 E HN 0.205 nan 8.360 nan 0.000 0.452 317 S N 1.091 116.579 115.700 -0.353 0.000 2.368 317 S HA -0.145 4.352 4.470 0.044 0.000 0.225 317 S C 1.916 176.103 174.600 -0.689 0.000 1.030 317 S CA 1.066 58.891 58.200 -0.626 0.000 0.999 317 S CB -0.177 62.602 63.200 -0.701 0.000 0.844 317 S HN 0.250 nan 8.310 nan 0.000 0.459 318 R N 1.330 121.593 120.500 -0.395 0.000 2.091 318 R HA -0.077 4.289 4.340 0.044 0.000 0.238 318 R C 2.325 178.534 176.300 -0.150 0.000 1.136 318 R CA 1.344 57.309 56.100 -0.225 0.000 0.959 318 R CB -0.270 29.962 30.300 -0.113 0.000 0.856 318 R HN 0.394 nan 8.270 nan 0.000 0.437 319 K N 0.386 120.697 120.400 -0.148 0.000 2.057 319 K HA -0.140 4.207 4.320 0.044 0.000 0.207 319 K C 2.059 178.612 176.600 -0.078 0.000 1.049 319 K CA 1.020 57.252 56.287 -0.093 0.000 0.931 319 K CB -0.263 32.185 32.500 -0.087 0.000 0.714 319 K HN 0.027 nan 8.250 nan 0.000 0.440 320 L N 0.645 121.789 121.223 -0.130 0.000 2.046 320 L HA -0.128 4.239 4.340 0.044 0.000 0.208 320 L C 1.909 178.844 176.870 0.109 0.000 1.077 320 L CA 1.758 56.563 54.840 -0.059 0.000 0.747 320 L CB -0.478 41.502 42.059 -0.131 0.000 0.896 320 L HN 0.028 nan 8.230 nan 0.000 0.432 321 F N 0.027 119.921 119.950 -0.093 0.000 2.259 321 F HA 0.047 4.601 4.527 0.044 0.000 0.298 321 F C 2.590 178.317 175.800 -0.122 0.000 1.088 321 F CA 0.533 58.461 58.000 -0.119 0.000 1.358 321 F CB -1.768 37.147 39.000 -0.143 0.000 1.040 321 F HN 0.215 nan 8.300 nan 0.000 0.505 322 A N 0.152 123.022 122.820 0.083 0.000 1.933 322 A HA -0.030 4.316 4.320 0.044 0.000 0.218 322 A C 2.502 180.084 177.584 -0.003 0.000 1.175 322 A CA 1.783 53.824 52.037 0.007 0.000 0.628 322 A CB -1.107 17.885 19.000 -0.014 0.000 0.814 322 A HN 0.270 nan 8.150 nan 0.000 0.444 323 A N -0.612 122.212 122.820 0.007 0.000 1.858 323 A HA -0.082 4.264 4.320 0.044 0.000 0.216 323 A C 2.334 179.915 177.584 -0.005 0.000 1.190 323 A CA 2.355 54.391 52.037 -0.001 0.000 0.617 323 A CB -1.462 17.537 19.000 -0.000 0.000 0.827 323 A HN 0.452 nan 8.150 nan 0.000 0.443 324 T N 0.057 114.613 114.554 0.003 0.000 2.665 324 T HA -0.180 4.196 4.350 0.044 0.000 0.268 324 T C 1.864 176.535 174.700 -0.049 0.000 1.035 324 T CA 1.791 63.877 62.100 -0.024 0.000 1.151 324 T CB -0.782 68.064 68.868 -0.036 0.000 0.862 324 T HN 0.147 nan 8.240 nan 0.000 0.438 325 V N 2.124 121.999 119.914 -0.066 0.000 2.255 325 V HA -0.208 3.938 4.120 0.044 0.000 0.247 325 V C 2.938 179.006 176.094 -0.043 0.000 1.051 325 V CA 1.744 63.995 62.300 -0.081 0.000 1.018 325 V CB -1.354 30.402 31.823 -0.112 0.000 0.641 325 V HN 0.595 nan 8.190 nan 0.000 0.445 326 A N -0.718 122.083 122.820 -0.032 0.000 2.234 326 A HA -0.206 4.140 4.320 0.044 0.000 0.216 326 A C 2.105 179.683 177.584 -0.011 0.000 1.167 326 A CA 1.683 53.709 52.037 -0.019 0.000 0.698 326 A CB -0.429 18.561 19.000 -0.016 0.000 0.779 326 A HN 0.653 nan 8.150 nan 0.000 0.475 327 K N -0.858 119.535 120.400 -0.012 0.000 2.354 327 K HA 0.358 4.705 4.320 0.044 0.000 0.194 327 K C 0.612 177.214 176.600 0.004 0.000 1.038 327 K CA 0.369 56.653 56.287 -0.004 0.000 1.052 327 K CB 0.407 32.903 32.500 -0.007 0.000 0.861 327 K HN 0.384 nan 8.250 nan 0.000 0.535 328 A N 1.272 124.095 122.820 0.005 0.000 2.302 328 A HA 0.257 4.603 4.320 0.044 0.000 0.285 328 A C 0.573 178.180 177.584 0.038 0.000 1.105 328 A CA -0.322 51.731 52.037 0.028 0.000 0.816 328 A CB 0.592 19.609 19.000 0.029 0.000 1.067 328 A HN -0.056 nan 8.150 nan 0.000 0.489 329 K N 0.090 120.524 120.400 0.058 0.000 2.367 329 K HA 0.161 4.507 4.320 0.044 0.000 0.195 329 K C -0.348 176.287 176.600 0.057 0.000 1.060 329 K CA 0.856 57.170 56.287 0.045 0.000 1.022 329 K CB 0.728 33.247 32.500 0.032 0.000 0.894 329 K HN 0.665 nan 8.250 nan 0.000 0.540 330 T N 1.614 116.235 114.554 0.112 0.000 2.928 330 T HA 0.562 4.938 4.350 0.044 0.000 0.296 330 T C -0.513 174.354 174.700 0.278 0.000 1.000 330 T CA -0.478 61.705 62.100 0.138 0.000 0.989 330 T CB 1.740 70.626 68.868 0.031 0.000 1.005 330 T HN -0.105 nan 8.240 nan 0.000 0.442 331 I N 2.690 123.392 120.570 0.220 0.000 2.533 331 I HA 0.575 4.772 4.170 0.044 0.000 0.290 331 I C -0.884 175.385 176.117 0.253 0.000 1.056 331 I CA -1.181 60.248 61.300 0.216 0.000 1.057 331 I CB 2.312 40.380 38.000 0.113 0.000 1.240 331 I HN 0.256 nan 8.210 nan 0.000 0.423 332 V N 5.282 125.369 119.914 0.288 0.000 2.443 332 V HA 0.366 4.512 4.120 0.044 0.000 0.293 332 V C -1.292 174.968 176.094 0.276 0.000 1.021 332 V CA -0.374 62.096 62.300 0.284 0.000 0.848 332 V CB 2.058 34.105 31.823 0.374 0.000 0.998 332 V HN 0.659 nan 8.190 nan 0.000 0.424 333 W N 6.767 128.088 121.300 0.035 0.000 2.587 333 W HA 0.701 5.388 4.660 0.045 0.000 0.324 333 W C -0.841 175.680 176.519 0.004 0.000 1.040 333 W CA -1.299 56.040 57.345 -0.010 0.000 1.222 333 W CB 1.528 30.966 29.460 -0.037 0.000 1.381 333 W HN 0.542 nan 8.180 nan 0.000 0.483 334 N N 3.866 122.714 118.700 0.247 0.000 2.549 334 N HA 0.522 5.288 4.740 0.044 0.000 0.290 334 N C -0.813 174.748 175.510 0.086 0.000 1.122 334 N CA 0.497 53.556 53.050 0.015 0.000 0.885 334 N CB 1.390 39.916 38.487 0.064 0.000 1.455 334 N HN 0.941 nan 8.380 nan 0.000 0.521 335 G N 2.812 111.597 108.800 -0.025 0.000 3.233 335 G HA2 -0.069 3.918 3.960 0.044 0.000 0.686 335 G HA3 -0.069 3.918 3.960 0.044 0.000 0.686 335 G C -3.372 171.660 174.900 0.219 0.000 1.153 335 G CA -1.105 44.041 45.100 0.078 0.000 0.853 335 G HN 0.443 nan 8.290 nan 0.000 0.582 336 P HA 0.329 nan 4.420 nan 0.000 0.279 336 P C -1.875 175.541 177.300 0.194 0.000 1.239 336 P CA -1.515 61.665 63.100 0.133 0.000 0.789 336 P CB 0.924 32.563 31.700 -0.102 0.000 0.933 337 P HA 0.062 nan 4.420 nan 0.000 0.230 337 P C 0.325 177.766 177.300 0.235 0.000 1.158 337 P CA 0.926 64.151 63.100 0.207 0.000 0.769 337 P CB 0.168 31.997 31.700 0.216 0.000 0.807 338 G N -2.101 106.846 108.800 0.246 0.000 2.608 338 G HA2 0.294 4.280 3.960 0.044 0.000 0.291 338 G HA3 0.294 4.280 3.960 0.044 0.000 0.291 338 G C -1.310 173.766 174.900 0.294 0.000 1.425 338 G CA -0.470 44.789 45.100 0.264 0.000 0.787 338 G HN -0.290 nan 8.290 nan 0.000 0.484 339 V N 2.481 122.510 119.914 0.190 0.000 2.220 339 V HA 0.049 4.195 4.120 0.044 0.000 0.236 339 V C 1.490 177.644 176.094 0.101 0.000 1.314 339 V CA 0.375 62.705 62.300 0.050 0.000 1.349 339 V CB -1.618 30.039 31.823 -0.277 0.000 1.428 339 V HN 0.628 nan 8.190 nan 0.000 0.495 340 F N 1.628 121.605 119.950 0.044 0.000 2.546 340 F HA 0.023 4.576 4.527 0.044 0.000 0.298 340 F C 1.538 177.387 175.800 0.081 0.000 1.120 340 F CA 0.507 58.574 58.000 0.112 0.000 1.456 340 F CB -0.558 38.541 39.000 0.165 0.000 1.088 340 F HN 0.373 nan 8.300 nan 0.000 0.572 341 E N 0.414 120.172 120.200 -0.736 0.000 2.204 341 E HA -0.077 4.299 4.350 0.044 0.000 0.195 341 E C -0.060 176.522 176.600 -0.030 0.000 0.990 341 E CA 0.827 56.879 56.400 -0.580 0.000 0.821 341 E CB -0.271 29.072 29.700 -0.595 0.000 0.750 341 E HN 0.299 nan 8.360 nan 0.000 0.477 342 F N 0.769 120.697 119.950 -0.036 0.000 2.436 342 F HA 0.262 4.815 4.527 0.044 0.000 0.340 342 F C 1.378 177.178 175.800 0.001 0.000 1.113 342 F CA -1.589 56.414 58.000 0.006 0.000 1.022 342 F CB 1.279 40.347 39.000 0.113 0.000 1.128 342 F HN -0.212 nan 8.300 nan 0.000 0.466 343 E N 1.701 121.989 120.200 0.147 0.000 2.118 343 E HA -0.164 4.212 4.350 0.044 0.000 0.195 343 E C 1.769 178.353 176.600 -0.026 0.000 0.992 343 E CA 1.143 57.583 56.400 0.067 0.000 0.804 343 E CB 0.114 29.830 29.700 0.027 0.000 0.741 343 E HN 0.446 nan 8.360 nan 0.000 0.458 344 K N -0.098 120.175 120.400 -0.211 0.000 2.211 344 K HA -0.077 4.269 4.320 0.044 0.000 0.203 344 K C 1.199 177.486 176.600 -0.521 0.000 1.050 344 K CA 0.644 56.638 56.287 -0.490 0.000 0.945 344 K CB -0.208 31.761 32.500 -0.886 0.000 0.732 344 K HN 0.169 nan 8.250 nan 0.000 0.451 345 F N -0.543 119.495 119.950 0.146 0.000 2.850 345 F HA 0.326 4.880 4.527 0.044 0.000 0.306 345 F C 1.181 177.075 175.800 0.158 0.000 1.162 345 F CA -0.584 57.498 58.000 0.136 0.000 1.327 345 F CB 0.069 39.132 39.000 0.105 0.000 0.953 345 F HN -0.142 nan 8.300 nan 0.000 0.507 346 A N -0.435 122.536 122.820 0.252 0.000 2.343 346 A HA 0.535 4.882 4.320 0.044 0.000 0.223 346 A C 2.225 179.932 177.584 0.204 0.000 1.214 346 A CA 0.816 53.021 52.037 0.280 0.000 0.900 346 A CB -0.338 18.838 19.000 0.293 0.000 0.942 346 A HN 0.266 nan 8.150 nan 0.000 0.507 347 A N 0.386 123.297 122.820 0.153 0.000 1.873 347 A HA 0.039 4.386 4.320 0.044 0.000 0.218 347 A C 2.364 179.997 177.584 0.081 0.000 1.193 347 A CA 2.141 54.237 52.037 0.097 0.000 0.629 347 A CB -1.434 17.615 19.000 0.081 0.000 0.826 347 A HN 0.762 nan 8.150 nan 0.000 0.447 348 G N -1.143 107.728 108.800 0.117 0.000 2.491 348 G HA2 -0.231 3.755 3.960 0.044 0.000 0.218 348 G HA3 -0.231 3.755 3.960 0.044 0.000 0.218 348 G C 1.604 176.554 174.900 0.085 0.000 1.180 348 G CA 1.820 46.981 45.100 0.102 0.000 0.774 348 G HN 0.448 nan 8.290 nan 0.000 0.562 349 T N 0.725 115.350 114.554 0.118 0.000 2.684 349 T HA -0.106 4.270 4.350 0.044 0.000 0.267 349 T C 2.352 177.037 174.700 -0.025 0.000 1.036 349 T CA 1.475 63.628 62.100 0.087 0.000 1.148 349 T CB -0.138 68.803 68.868 0.121 0.000 0.863 349 T HN 0.080 nan 8.240 nan 0.000 0.436 350 K N 1.467 121.810 120.400 -0.094 0.000 2.002 350 K HA 0.086 4.433 4.320 0.044 0.000 0.209 350 K C 2.575 179.091 176.600 -0.141 0.000 1.048 350 K CA 1.614 57.746 56.287 -0.259 0.000 0.930 350 K CB -1.017 31.362 32.500 -0.202 0.000 0.714 350 K HN 0.310 nan 8.250 nan 0.000 0.438 351 A N 1.502 124.283 122.820 -0.066 0.000 1.873 351 A HA -0.213 4.133 4.320 0.044 0.000 0.218 351 A C 2.202 179.744 177.584 -0.069 0.000 1.193 351 A CA 1.876 53.883 52.037 -0.050 0.000 0.629 351 A CB -0.812 18.173 19.000 -0.025 0.000 0.826 351 A HN 0.323 nan 8.150 nan 0.000 0.447 352 L N -0.428 120.745 121.223 -0.083 0.000 2.017 352 L HA -0.102 4.265 4.340 0.044 0.000 0.208 352 L C 2.309 179.047 176.870 -0.221 0.000 1.073 352 L CA 1.924 56.652 54.840 -0.187 0.000 0.745 352 L CB -0.823 41.069 42.059 -0.278 0.000 0.894 352 L HN 0.470 nan 8.230 nan 0.000 0.432 353 L N -0.687 120.479 121.223 -0.094 0.000 2.013 353 L HA -0.297 4.069 4.340 0.044 0.000 0.212 353 L C 2.227 179.099 176.870 0.004 0.000 1.073 353 L CA 1.976 56.851 54.840 0.058 0.000 0.753 353 L CB -0.546 41.524 42.059 0.019 0.000 0.890 353 L HN 0.385 nan 8.230 nan 0.000 0.432 354 D N -0.471 119.900 120.400 -0.047 0.000 2.117 354 D HA -0.191 4.475 4.640 0.044 0.000 0.197 354 D C 2.096 178.381 176.300 -0.025 0.000 0.987 354 D CA 1.123 55.106 54.000 -0.028 0.000 0.829 354 D CB -0.136 40.643 40.800 -0.035 0.000 0.961 354 D HN 0.411 nan 8.370 nan 0.000 0.460 355 E N 0.703 120.872 120.200 -0.053 0.000 2.051 355 E HA -0.104 4.273 4.350 0.044 0.000 0.192 355 E C 2.539 179.109 176.600 -0.051 0.000 0.991 355 E CA 0.365 56.731 56.400 -0.057 0.000 0.799 355 E CB -0.486 29.164 29.700 -0.082 0.000 0.748 355 E HN 0.169 nan 8.360 nan 0.000 0.449 356 V N 1.388 121.259 119.914 -0.070 0.000 2.295 356 V HA -0.227 3.919 4.120 0.044 0.000 0.246 356 V C 2.644 178.760 176.094 0.037 0.000 1.049 356 V CA 1.467 63.755 62.300 -0.021 0.000 1.024 356 V CB -0.597 31.240 31.823 0.024 0.000 0.648 356 V HN 0.054 nan 8.190 nan 0.000 0.447 357 V N -0.197 119.747 119.914 0.050 0.000 2.287 357 V HA -0.320 3.827 4.120 0.044 0.000 0.248 357 V C 2.424 178.535 176.094 0.028 0.000 1.053 357 V CA 2.222 64.551 62.300 0.048 0.000 1.027 357 V CB -0.790 31.063 31.823 0.049 0.000 0.646 357 V HN 0.549 nan 8.190 nan 0.000 0.447 358 K N -0.027 120.382 120.400 0.014 0.000 2.103 358 K HA -0.182 4.165 4.320 0.044 0.000 0.207 358 K C 2.472 179.077 176.600 0.009 0.000 1.048 358 K CA 1.654 57.946 56.287 0.008 0.000 0.930 358 K CB -0.374 32.126 32.500 -0.001 0.000 0.716 358 K HN 0.417 nan 8.250 nan 0.000 0.444 359 S N 0.372 116.077 115.700 0.008 0.000 2.402 359 S HA -0.098 4.398 4.470 0.044 0.000 0.229 359 S C 1.875 176.490 174.600 0.024 0.000 1.021 359 S CA 1.451 59.658 58.200 0.012 0.000 0.974 359 S CB -0.067 63.137 63.200 0.007 0.000 0.800 359 S HN 0.208 nan 8.310 nan 0.000 0.484 360 S N 1.458 117.176 115.700 0.031 0.000 2.387 360 S HA 0.104 4.600 4.470 0.044 0.000 0.226 360 S C 2.236 176.852 174.600 0.027 0.000 1.026 360 S CA 0.904 59.126 58.200 0.036 0.000 0.972 360 S CB -0.622 62.602 63.200 0.039 0.000 0.814 360 S HN 0.691 nan 8.310 nan 0.000 0.477 361 A N 1.763 124.597 122.820 0.022 0.000 1.933 361 A HA 0.109 4.456 4.320 0.044 0.000 0.218 361 A C 2.333 179.926 177.584 0.015 0.000 1.175 361 A CA 1.617 53.664 52.037 0.017 0.000 0.628 361 A CB -1.031 17.978 19.000 0.015 0.000 0.814 361 A HN 0.518 nan 8.150 nan 0.000 0.444 362 A N -1.784 121.044 122.820 0.014 0.000 2.070 362 A HA 0.321 4.667 4.320 0.044 0.000 0.220 362 A C 1.858 179.450 177.584 0.013 0.000 1.159 362 A CA 1.690 53.733 52.037 0.011 0.000 0.656 362 A CB -0.863 18.143 19.000 0.010 0.000 0.800 362 A HN 1.994 nan 8.150 nan 0.000 0.453 363 G N -1.258 107.553 108.800 0.018 0.000 2.151 363 G HA2 -0.167 3.819 3.960 0.044 0.000 0.156 363 G HA3 -0.167 3.819 3.960 0.044 0.000 0.156 363 G C -0.392 174.522 174.900 0.023 0.000 1.017 363 G CA -0.025 45.087 45.100 0.020 0.000 0.686 363 G HN 0.591 nan 8.290 nan 0.000 0.503 364 N N 0.253 118.970 118.700 0.029 0.000 2.487 364 N HA 0.564 5.331 4.740 0.044 0.000 0.292 364 N C 0.010 175.552 175.510 0.053 0.000 1.108 364 N CA -0.275 52.795 53.050 0.034 0.000 0.956 364 N CB 0.997 39.504 38.487 0.033 0.000 1.176 364 N HN 0.033 nan 8.380 nan 0.000 0.484 365 T N 1.371 115.958 114.554 0.056 0.000 2.750 365 T HA 0.166 4.542 4.350 0.044 0.000 0.286 365 T C -0.268 174.490 174.700 0.098 0.000 0.911 365 T CA -0.164 61.990 62.100 0.090 0.000 1.130 365 T CB -0.190 68.713 68.868 0.058 0.000 0.873 365 T HN 0.074 nan 8.240 nan 0.000 0.536 366 V N 6.257 126.229 119.914 0.097 0.000 2.370 366 V HA 0.462 4.608 4.120 0.044 0.000 0.283 366 V C 0.073 176.209 176.094 0.070 0.000 1.023 366 V CA -0.745 61.615 62.300 0.100 0.000 0.857 366 V CB 1.406 33.288 31.823 0.100 0.000 0.985 366 V HN 0.766 nan 8.190 nan 0.000 0.443 367 I N 6.250 126.867 120.570 0.078 0.000 2.390 367 I HA 0.444 4.640 4.170 0.044 0.000 0.283 367 I C -0.364 175.762 176.117 0.016 0.000 1.016 367 I CA -0.278 61.022 61.300 -0.001 0.000 1.151 367 I CB 1.539 39.495 38.000 -0.073 0.000 1.293 367 I HN 0.414 nan 8.210 nan 0.000 0.458 368 I N 5.235 125.762 120.570 -0.071 0.000 2.365 368 I HA 0.370 4.566 4.170 0.044 0.000 0.291 368 I C 0.756 176.811 176.117 -0.103 0.000 1.004 368 I CA -0.027 61.189 61.300 -0.140 0.000 1.311 368 I CB 1.428 39.273 38.000 -0.259 0.000 1.401 368 I HN 0.722 nan 8.210 nan 0.000 0.491 369 G N 4.535 113.305 108.800 -0.049 0.000 4.566 369 G HA2 0.574 4.561 3.960 0.044 0.000 0.276 369 G HA3 0.574 4.561 3.960 0.044 0.000 0.276 369 G C -0.395 174.510 174.900 0.009 0.000 1.248 369 G CA -0.315 44.833 45.100 0.080 0.000 0.858 369 G HN 0.858 nan 8.290 nan 0.000 0.549 370 G N -0.846 107.900 108.800 -0.091 0.000 2.718 370 G HA2 0.566 4.552 3.960 0.044 0.000 0.295 370 G HA3 0.566 4.552 3.960 0.044 0.000 0.295 370 G C 0.709 175.554 174.900 -0.091 0.000 1.421 370 G CA 0.331 45.374 45.100 -0.095 0.000 0.902 370 G HN 0.563 nan 8.290 nan 0.000 0.501 371 G N 0.135 108.910 108.800 -0.042 0.000 2.524 371 G HA2 -0.098 3.888 3.960 0.044 0.000 0.215 371 G HA3 -0.098 3.888 3.960 0.044 0.000 0.215 371 G C 1.031 175.916 174.900 -0.025 0.000 1.239 371 G CA 1.477 46.566 45.100 -0.018 0.000 0.798 371 G HN 0.565 nan 8.290 nan 0.000 0.557 372 D N 0.131 120.532 120.400 0.002 0.000 2.264 372 D HA -0.062 4.604 4.640 0.044 0.000 0.208 372 D C 2.578 178.788 176.300 -0.152 0.000 0.966 372 D CA 1.236 55.267 54.000 0.051 0.000 0.864 372 D CB -0.192 40.722 40.800 0.189 0.000 0.933 372 D HN 0.240 nan 8.370 nan 0.000 0.499 373 T N 0.556 114.948 114.554 -0.270 0.000 2.915 373 T HA -0.032 4.345 4.350 0.044 0.000 0.269 373 T C 1.993 176.425 174.700 -0.447 0.000 1.071 373 T CA 1.018 62.802 62.100 -0.526 0.000 1.132 373 T CB 0.110 68.543 68.868 -0.724 0.000 0.878 373 T HN 0.175 nan 8.240 nan 0.000 0.479 374 A N 1.081 123.748 122.820 -0.257 0.000 1.903 374 A HA 0.026 4.372 4.320 0.044 0.000 0.213 374 A C 2.526 180.053 177.584 -0.096 0.000 1.185 374 A CA 1.323 53.252 52.037 -0.181 0.000 0.628 374 A CB -1.033 17.889 19.000 -0.130 0.000 0.830 374 A HN 0.377 nan 8.150 nan 0.000 0.446 375 T N -0.040 114.492 114.554 -0.037 0.000 2.759 375 T HA -0.133 4.243 4.350 0.044 0.000 0.269 375 T C 1.878 176.640 174.700 0.104 0.000 1.042 375 T CA 1.652 63.786 62.100 0.057 0.000 1.140 375 T CB -0.364 68.593 68.868 0.148 0.000 0.864 375 T HN 0.139 nan 8.240 nan 0.000 0.455 376 V N 1.555 121.486 119.914 0.028 0.000 2.255 376 V HA -0.206 3.940 4.120 0.044 0.000 0.247 376 V C 2.844 179.064 176.094 0.210 0.000 1.051 376 V CA 1.873 64.234 62.300 0.101 0.000 1.018 376 V CB -1.174 30.502 31.823 -0.244 0.000 0.641 376 V HN 0.534 nan 8.190 nan 0.000 0.445 377 A N -0.412 122.428 122.820 0.034 0.000 1.933 377 A HA -0.249 4.097 4.320 0.044 0.000 0.218 377 A C 2.271 179.898 177.584 0.072 0.000 1.175 377 A CA 2.046 54.117 52.037 0.057 0.000 0.628 377 A CB -0.418 18.552 19.000 -0.050 0.000 0.814 377 A HN 0.588 nan 8.150 nan 0.000 0.444 378 K N -0.391 120.027 120.400 0.031 0.000 2.025 378 K HA -0.090 4.256 4.320 0.044 0.000 0.207 378 K C 1.986 178.585 176.600 -0.002 0.000 1.049 378 K CA 1.215 57.508 56.287 0.011 0.000 0.933 378 K CB -0.127 32.372 32.500 -0.002 0.000 0.714 378 K HN 0.176 nan 8.250 nan 0.000 0.438 379 K N 0.506 120.895 120.400 -0.019 0.000 2.063 379 K HA -0.143 4.203 4.320 0.044 0.000 0.208 379 K C 1.792 178.198 176.600 -0.324 0.000 1.048 379 K CA 1.617 57.794 56.287 -0.184 0.000 0.928 379 K CB -0.353 31.992 32.500 -0.259 0.000 0.713 379 K HN 0.303 nan 8.250 nan 0.000 0.442 380 Y N 0.334 120.671 120.300 0.060 0.000 2.495 380 Y HA 0.189 4.765 4.550 0.044 0.000 0.293 380 Y C 1.288 177.209 175.900 0.035 0.000 1.186 380 Y CA 0.175 58.308 58.100 0.054 0.000 1.266 380 Y CB -0.241 38.258 38.460 0.067 0.000 1.101 380 Y HN 0.244 nan 8.280 nan 0.000 0.517 381 G N 0.781 109.627 108.800 0.076 0.000 2.337 381 G HA2 -0.343 3.643 3.960 0.044 0.000 0.290 381 G HA3 -0.343 3.643 3.960 0.044 0.000 0.290 381 G C 0.873 175.811 174.900 0.063 0.000 1.003 381 G CA 0.924 46.054 45.100 0.051 0.000 0.825 381 G HN 0.590 nan 8.290 nan 0.000 0.509 382 V N -3.736 116.232 119.914 0.089 0.000 3.647 382 V HA 0.221 4.368 4.120 0.044 0.000 0.279 382 V C 2.185 178.299 176.094 0.034 0.000 1.314 382 V CA 1.492 63.833 62.300 0.069 0.000 1.125 382 V CB -0.302 31.578 31.823 0.095 0.000 0.907 382 V HN 0.195 nan 8.190 nan 0.000 0.434 383 T N 1.896 116.460 114.554 0.016 0.000 2.680 383 T HA -0.281 4.095 4.350 0.044 0.000 0.268 383 T C 1.270 175.951 174.700 -0.032 0.000 1.033 383 T CA 2.790 64.877 62.100 -0.022 0.000 1.152 383 T CB -0.520 68.328 68.868 -0.034 0.000 0.859 383 T HN 0.700 nan 8.240 nan 0.000 0.452 384 D N 0.265 120.654 120.400 -0.018 0.000 2.350 384 D HA -0.023 4.643 4.640 0.044 0.000 0.216 384 D C 2.085 178.377 176.300 -0.013 0.000 0.968 384 D CA 0.544 54.531 54.000 -0.021 0.000 0.894 384 D CB 0.088 40.881 40.800 -0.012 0.000 0.909 384 D HN 0.191 nan 8.370 nan 0.000 0.520 385 K N 0.139 120.538 120.400 -0.001 0.000 2.314 385 K HA 0.079 4.426 4.320 0.044 0.000 0.198 385 K C 0.537 177.141 176.600 0.008 0.000 1.045 385 K CA 0.204 56.497 56.287 0.010 0.000 0.988 385 K CB 0.564 33.080 32.500 0.026 0.000 0.783 385 K HN 0.197 nan 8.250 nan 0.000 0.484 386 I N 1.858 122.424 120.570 -0.007 0.000 2.441 386 I HA 0.040 4.237 4.170 0.044 0.000 0.287 386 I C 1.450 177.533 176.117 -0.057 0.000 1.049 386 I CA 0.161 61.452 61.300 -0.015 0.000 1.381 386 I CB 0.912 38.890 38.000 -0.036 0.000 1.409 386 I HN -0.073 nan 8.210 nan 0.000 0.523 387 S N 3.893 119.569 115.700 -0.039 0.000 2.402 387 S HA -0.202 4.294 4.470 0.044 0.000 0.233 387 S C 0.498 174.911 174.600 -0.311 0.000 1.030 387 S CA 1.570 59.721 58.200 -0.082 0.000 1.003 387 S CB -0.353 62.880 63.200 0.055 0.000 0.813 387 S HN 0.808 nan 8.310 nan 0.000 0.477 388 H N -1.006 117.808 119.070 -0.426 0.000 3.188 388 H HA 0.424 5.006 4.556 0.044 0.000 0.325 388 H C -1.832 173.296 175.328 -0.334 0.000 1.033 388 H CA -0.465 55.254 56.048 -0.550 0.000 1.443 388 H CB 0.749 29.929 29.762 -0.969 0.000 1.968 388 H HN -0.105 nan 8.280 nan 0.000 0.449 389 V N 4.665 124.186 119.914 -0.655 0.000 2.311 389 V HA 0.303 4.450 4.120 0.044 0.000 0.275 389 V C 0.595 176.308 176.094 -0.634 0.000 1.022 389 V CA -0.448 61.566 62.300 -0.477 0.000 0.830 389 V CB 0.955 32.605 31.823 -0.289 0.000 1.012 389 V HN 0.843 nan 8.190 nan 0.000 0.452 390 S N 3.545 118.959 115.700 -0.477 0.000 2.579 390 S HA 0.212 4.708 4.470 0.044 0.000 0.275 390 S C 1.172 175.734 174.600 -0.063 0.000 1.345 390 S CA 0.335 58.404 58.200 -0.220 0.000 1.031 390 S CB 0.942 64.287 63.200 0.242 0.000 0.892 390 S HN 0.975 nan 8.310 nan 0.000 0.529 391 T N 0.660 115.233 114.554 0.032 0.000 3.091 391 T HA 0.297 4.674 4.350 0.044 0.000 0.277 391 T C 1.491 176.317 174.700 0.210 0.000 0.996 391 T CA 0.164 62.314 62.100 0.083 0.000 0.897 391 T CB 0.122 69.026 68.868 0.060 0.000 1.109 391 T HN 0.615 nan 8.240 nan 0.000 0.534 392 G N 1.228 110.252 108.800 0.374 0.000 2.484 392 G HA2 0.363 4.350 3.960 0.044 0.000 0.218 392 G HA3 0.363 4.350 3.960 0.044 0.000 0.218 392 G C 1.312 176.281 174.900 0.116 0.000 1.130 392 G CA 0.304 45.702 45.100 0.497 0.000 0.784 392 G HN 0.924 nan 8.290 nan 0.000 0.543 393 G N 0.189 109.044 108.800 0.092 0.000 2.665 393 G HA2 -0.244 3.743 3.960 0.044 0.000 0.326 393 G HA3 -0.244 3.743 3.960 0.044 0.000 0.326 393 G C 1.587 176.430 174.900 -0.095 0.000 1.231 393 G CA 1.048 46.151 45.100 0.005 0.000 0.992 393 G HN 1.214 nan 8.290 nan 0.000 0.549 394 G N 0.208 108.895 108.800 -0.188 0.000 2.432 394 G HA2 0.230 4.216 3.960 0.044 0.000 0.219 394 G HA3 0.230 4.216 3.960 0.044 0.000 0.219 394 G C 2.079 176.601 174.900 -0.630 0.000 1.135 394 G CA 2.805 47.708 45.100 -0.330 0.000 0.767 394 G HN 1.759 nan 8.290 nan 0.000 0.550 395 A N 0.695 123.023 122.820 -0.822 0.000 1.897 395 A HA 0.086 4.433 4.320 0.044 0.000 0.215 395 A C 2.691 179.976 177.584 -0.498 0.000 1.181 395 A CA 2.030 53.554 52.037 -0.854 0.000 0.620 395 A CB -0.543 17.857 19.000 -1.000 0.000 0.821 395 A HN 0.284 nan 8.150 nan 0.000 0.443 396 S N -0.378 115.179 115.700 -0.238 0.000 2.359 396 S HA -0.171 4.326 4.470 0.044 0.000 0.224 396 S C 1.887 176.370 174.600 -0.196 0.000 1.035 396 S CA 1.565 59.681 58.200 -0.140 0.000 1.018 396 S CB -0.489 62.780 63.200 0.114 0.000 0.876 396 S HN 0.506 nan 8.310 nan 0.000 0.448 397 L N 2.080 123.227 121.223 -0.127 0.000 1.970 397 L HA -0.129 4.237 4.340 0.044 0.000 0.212 397 L C 2.194 179.007 176.870 -0.096 0.000 1.071 397 L CA 1.913 56.705 54.840 -0.079 0.000 0.751 397 L CB -0.839 41.183 42.059 -0.062 0.000 0.889 397 L HN 0.260 nan 8.230 nan 0.000 0.432 398 E N -0.717 119.403 120.200 -0.133 0.000 2.147 398 E HA -0.295 4.081 4.350 0.044 0.000 0.199 398 E C 2.164 178.706 176.600 -0.096 0.000 1.005 398 E CA 1.665 58.005 56.400 -0.099 0.000 0.810 398 E CB -0.387 29.253 29.700 -0.101 0.000 0.736 398 E HN 0.444 nan 8.360 nan 0.000 0.460 399 L N 0.775 121.905 121.223 -0.156 0.000 2.017 399 L HA -0.162 4.204 4.340 0.044 0.000 0.208 399 L C 2.175 178.991 176.870 -0.090 0.000 1.073 399 L CA 1.443 56.196 54.840 -0.145 0.000 0.745 399 L CB -0.213 41.688 42.059 -0.263 0.000 0.894 399 L HN 0.094 nan 8.230 nan 0.000 0.432 400 L N -0.319 120.849 121.223 -0.092 0.000 2.141 400 L HA -0.151 4.215 4.340 0.044 0.000 0.209 400 L C 1.933 178.823 176.870 0.033 0.000 1.094 400 L CA 1.229 56.078 54.840 0.014 0.000 0.763 400 L CB -0.592 41.503 42.059 0.061 0.000 0.908 400 L HN 0.477 nan 8.230 nan 0.000 0.437 401 E N -0.331 119.872 120.200 0.005 0.000 2.359 401 E HA 0.172 4.548 4.350 0.044 0.000 0.187 401 E C 1.278 177.887 176.600 0.015 0.000 1.081 401 E CA 0.529 56.939 56.400 0.016 0.000 0.929 401 E CB 0.224 29.929 29.700 0.008 0.000 1.086 401 E HN 0.353 nan 8.360 nan 0.000 0.462 402 G N 1.162 109.972 108.800 0.017 0.000 2.659 402 G HA2 -0.317 3.669 3.960 0.044 0.000 0.212 402 G HA3 -0.317 3.669 3.960 0.044 0.000 0.212 402 G C 0.210 175.115 174.900 0.008 0.000 1.226 402 G CA -0.163 44.948 45.100 0.019 0.000 0.739 402 G HN 0.247 nan 8.290 nan 0.000 0.528 403 K N 1.858 122.258 120.400 -0.001 0.000 2.619 403 K HA 0.243 4.590 4.320 0.044 0.000 0.278 403 K C 0.508 177.105 176.600 -0.006 0.000 0.969 403 K CA 0.901 57.185 56.287 -0.005 0.000 1.042 403 K CB 0.335 32.828 32.500 -0.012 0.000 0.845 403 K HN 0.544 nan 8.250 nan 0.000 0.497 404 E N 2.953 123.153 120.200 -0.001 0.000 2.156 404 E HA 0.140 4.516 4.350 0.044 0.000 0.279 404 E C -0.870 175.730 176.600 -0.001 0.000 0.965 404 E CA -0.520 55.884 56.400 0.006 0.000 0.789 404 E CB 0.641 30.349 29.700 0.014 0.000 1.098 404 E HN 0.357 nan 8.360 nan 0.000 0.397 405 L N 7.250 128.472 121.223 -0.002 0.000 2.283 405 L HA 0.196 4.562 4.340 0.044 0.000 0.287 405 L C -1.758 175.118 176.870 0.010 0.000 1.073 405 L CA -1.752 53.081 54.840 -0.012 0.000 0.822 405 L CB 0.786 42.817 42.059 -0.046 0.000 1.186 405 L HN 0.435 nan 8.230 nan 0.000 0.436 406 P HA -0.210 nan 4.420 nan 0.000 0.216 406 P C 1.585 178.914 177.300 0.048 0.000 1.167 406 P CA 1.605 64.709 63.100 0.006 0.000 0.914 406 P CB 0.238 31.908 31.700 -0.051 0.000 0.793 407 G N -0.880 107.932 108.800 0.020 0.000 2.475 407 G HA2 -0.252 3.735 3.960 0.044 0.000 0.220 407 G HA3 -0.252 3.735 3.960 0.044 0.000 0.220 407 G C 1.546 176.540 174.900 0.157 0.000 1.125 407 G CA 0.991 46.141 45.100 0.083 0.000 0.755 407 G HN 0.204 nan 8.290 nan 0.000 0.565 408 V N 1.039 121.022 119.914 0.115 0.000 2.446 408 V HA 0.043 4.190 4.120 0.044 0.000 0.244 408 V C 3.243 179.415 176.094 0.131 0.000 1.039 408 V CA 1.612 63.991 62.300 0.131 0.000 1.045 408 V CB -0.627 31.264 31.823 0.113 0.000 0.681 408 V HN 0.451 nan 8.190 nan 0.000 0.459 409 A N -0.222 122.670 122.820 0.120 0.000 1.908 409 A HA -0.264 4.082 4.320 0.044 0.000 0.218 409 A C 2.090 179.764 177.584 0.151 0.000 1.181 409 A CA 1.997 54.102 52.037 0.112 0.000 0.627 409 A CB -0.797 18.262 19.000 0.097 0.000 0.818 409 A HN 0.509 nan 8.150 nan 0.000 0.445 410 F N 0.535 120.500 119.950 0.025 0.000 2.408 410 F HA 0.086 4.640 4.527 0.045 0.000 0.300 410 F C 0.759 176.581 175.800 0.036 0.000 1.090 410 F CA 0.106 58.119 58.000 0.021 0.000 1.427 410 F CB -0.253 38.755 39.000 0.014 0.000 1.070 410 F HN 0.056 nan 8.300 nan 0.000 0.549 411 L N 0.077 121.351 121.223 0.085 0.000 2.464 411 L HA 0.101 4.467 4.340 0.044 0.000 0.264 411 L C 1.053 177.882 176.870 -0.068 0.000 1.199 411 L CA -0.484 54.364 54.840 0.012 0.000 0.818 411 L CB 0.199 42.307 42.059 0.081 0.000 1.102 411 L HN -0.151 nan 8.230 nan 0.000 0.473 412 S N 0.163 115.820 115.700 -0.071 0.000 2.624 412 S HA 0.198 4.695 4.470 0.044 0.000 0.263 412 S C -0.167 174.412 174.600 -0.034 0.000 1.287 412 S CA -0.857 57.301 58.200 -0.070 0.000 0.990 412 S CB 0.878 64.041 63.200 -0.062 0.000 0.950 412 S HN 0.415 nan 8.310 nan 0.000 0.561 413 E N 0.981 121.163 120.200 -0.031 0.000 2.283 413 E HA 0.205 4.581 4.350 0.044 0.000 0.267 413 E C -0.389 176.201 176.600 -0.016 0.000 1.045 413 E CA -0.758 55.631 56.400 -0.018 0.000 0.884 413 E CB 0.577 30.266 29.700 -0.017 0.000 1.106 413 E HN 0.340 nan 8.360 nan 0.000 0.408 414 K N 2.071 122.464 120.400 -0.011 0.000 2.253 414 K HA -0.005 4.341 4.320 0.044 0.000 0.273 414 K C -0.430 176.165 176.600 -0.008 0.000 1.118 414 K CA 0.753 57.034 56.287 -0.010 0.000 1.100 414 K CB -0.216 32.279 32.500 -0.008 0.000 0.932 414 K HN 0.417 nan 8.250 nan 0.000 0.433 415 K N 0.000 120.395 120.400 -0.008 0.000 2.780 415 K HA 0.000 4.346 4.320 0.044 0.000 0.191 415 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 415 K CB 0.000 32.495 32.500 -0.007 0.000 1.064 415 K HN 0.000 nan 8.250 nan 0.000 0.543