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 1x87_1_B DATA FIRST_RESID 11 DATA SEQUENCE AGTERRAKGW IQEAALRXLN NNLHPDVAER PDELXXXXXX XKAARNWECY DATA SEQUENCE EAIVDTLLRL ENDETLLIQS GKPVAVFRTH PDAPRVLIAN SNXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXAG SWIYIGSQGI VQGTYETFAE VARQHFGGTL DATA SEQUENCE AGTITLTAGL GGXGGAQPLA VTXNGGVCLA IEVDPARIQR RIDTNYLDTX DATA SEQUENCE TDSLDAALEX AKQAKEEKKA LSIGLVGNAA EVLPRLVETG FVPDVLTDQT DATA SEQUENCE SAHDPLNGYI PAGLTLDEAA ELRARDPKQY IARAKQSIAA HVRAXLAXQK DATA SEQUENCE QGAVTFDYGN NIRQVAKDEG VDDAFSFPGF VPAYIRPLFC EGKGPFRWVA DATA SEQUENCE LSGDPEDIYK TDEVILREFS DNERLCHWIR XAQKRIKFQG LPARICWLGY DATA SEQUENCE GERAKFGKII NDXVAKGELK APIVIGRDXX XXXXXXXXXX XXEGXKDGSD DATA SEQUENCE AIADWPILNA LLNAVGGASW VSVHHGGGVG XGYSIHAGXV IVADGTKEAE DATA SEQUENCE KRLERVLTTD PGLGVIRHAD AGYELAIRTA KEKGIDXPXL 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.635 177.584 0.084 0.000 1.274 11 A CA 0.000 52.079 52.037 0.070 0.000 0.836 11 A CB 0.000 19.032 19.000 0.054 0.000 0.831 12 G N 0.767 109.626 108.800 0.098 0.000 2.548 12 G HA2 0.267 4.229 3.960 0.003 0.000 0.208 12 G HA3 0.267 4.229 3.960 0.003 0.000 0.208 12 G C 0.806 175.806 174.900 0.166 0.000 1.308 12 G CA 0.562 45.722 45.100 0.101 0.000 0.924 12 G HN 2.290 nan 8.290 nan 0.000 0.540 13 T N -1.742 112.905 114.554 0.155 0.000 3.100 13 T HA 0.402 4.754 4.350 0.003 0.000 0.253 13 T C 0.616 175.518 174.700 0.337 0.000 1.118 13 T CA 1.644 63.865 62.100 0.201 0.000 1.058 13 T CB 0.123 69.060 68.868 0.114 0.000 0.953 13 T HN 0.623 nan 8.240 nan 0.000 0.515 14 E N 1.549 121.893 120.200 0.241 0.000 2.227 14 E HA 0.467 4.819 4.350 0.003 0.000 0.268 14 E C -0.681 175.879 176.600 -0.066 0.000 0.907 14 E CA -1.013 55.473 56.400 0.144 0.000 0.786 14 E CB 2.074 31.814 29.700 0.067 0.000 1.191 14 E HN 0.473 nan 8.360 nan 0.000 0.411 15 R N 1.287 121.564 120.500 -0.371 0.000 2.500 15 R HA 0.476 4.818 4.340 0.003 0.000 0.277 15 R C 0.697 176.812 176.300 -0.308 0.000 1.026 15 R CA -0.651 55.097 56.100 -0.587 0.000 1.058 15 R CB 1.341 30.959 30.300 -1.136 0.000 1.078 15 R HN 0.416 nan 8.270 nan 0.000 0.509 16 R N 0.729 121.089 120.500 -0.234 0.000 2.237 16 R HA 0.172 4.514 4.340 0.003 0.000 0.195 16 R C 0.550 176.754 176.300 -0.159 0.000 0.956 16 R CA 0.444 56.451 56.100 -0.154 0.000 1.029 16 R CB 0.480 30.719 30.300 -0.101 0.000 0.972 16 R HN 0.704 nan 8.270 nan 0.000 0.493 17 A N 1.405 124.107 122.820 -0.196 0.000 2.310 17 A HA 0.114 4.436 4.320 0.003 0.000 0.260 17 A C 0.489 177.971 177.584 -0.169 0.000 1.112 17 A CA -0.141 51.800 52.037 -0.159 0.000 0.804 17 A CB 0.436 19.350 19.000 -0.144 0.000 1.081 17 A HN 0.131 nan 8.150 nan 0.000 0.499 18 K N -0.290 120.042 120.400 -0.112 0.000 2.525 18 K HA 0.190 4.512 4.320 0.003 0.000 0.192 18 K C 0.647 177.193 176.600 -0.089 0.000 1.029 18 K CA 0.752 56.986 56.287 -0.088 0.000 1.029 18 K CB 0.053 32.524 32.500 -0.049 0.000 0.814 18 K HN 0.766 nan 8.250 nan 0.000 0.503 19 G N -1.296 107.435 108.800 -0.115 0.000 2.646 19 G HA2 0.165 4.127 3.960 0.003 0.000 0.291 19 G HA3 0.165 4.127 3.960 0.003 0.000 0.291 19 G C -1.020 173.829 174.900 -0.084 0.000 1.445 19 G CA -0.940 44.120 45.100 -0.067 0.000 0.814 19 G HN 0.141 nan 8.290 nan 0.000 0.495 20 W N 0.023 121.352 121.300 0.050 0.000 2.467 20 W HA 0.094 4.755 4.660 0.002 0.000 0.275 20 W C 2.369 178.948 176.519 0.101 0.000 1.239 20 W CA 0.393 57.775 57.345 0.061 0.000 1.266 20 W CB 0.004 29.492 29.460 0.047 0.000 1.112 20 W HN 0.431 nan 8.180 nan 0.000 0.576 21 I N 0.045 120.809 120.570 0.323 0.000 2.226 21 I HA -0.353 3.819 4.170 0.003 0.000 0.245 21 I C 2.133 178.441 176.117 0.319 0.000 1.100 21 I CA 1.402 62.902 61.300 0.334 0.000 1.374 21 I CB -0.566 37.597 38.000 0.271 0.000 1.057 21 I HN -0.016 nan 8.210 nan 0.000 0.413 22 Q N 0.366 120.269 119.800 0.173 0.000 2.124 22 Q HA -0.249 4.093 4.340 0.003 0.000 0.202 22 Q C 2.053 178.082 176.000 0.048 0.000 0.977 22 Q CA 1.494 57.347 55.803 0.082 0.000 0.850 22 Q CB -0.195 28.551 28.738 0.013 0.000 0.901 22 Q HN 0.353 nan 8.270 nan 0.000 0.429 23 E N 0.473 120.696 120.200 0.038 0.000 2.072 23 E HA -0.127 4.225 4.350 0.003 0.000 0.191 23 E C 1.794 178.489 176.600 0.159 0.000 0.985 23 E CA 1.300 57.705 56.400 0.009 0.000 0.801 23 E CB -0.379 29.209 29.700 -0.188 0.000 0.750 23 E HN 0.316 nan 8.360 nan 0.000 0.452 24 A N 1.081 124.095 122.820 0.323 0.000 1.892 24 A HA -0.173 4.149 4.320 0.003 0.000 0.218 24 A C 2.491 180.278 177.584 0.338 0.000 1.188 24 A CA 2.570 54.844 52.037 0.396 0.000 0.631 24 A CB -1.311 17.995 19.000 0.510 0.000 0.822 24 A HN 0.413 nan 8.150 nan 0.000 0.447 25 A N -0.328 122.604 122.820 0.187 0.000 1.873 25 A HA -0.134 4.189 4.320 0.003 0.000 0.218 25 A C 2.206 179.625 177.584 -0.276 0.000 1.193 25 A CA 1.715 53.590 52.037 -0.269 0.000 0.629 25 A CB -0.808 18.011 19.000 -0.301 0.000 0.826 25 A HN 0.498 nan 8.150 nan 0.000 0.447 26 L N -0.674 120.441 121.223 -0.181 0.000 2.013 26 L HA -0.200 4.142 4.340 0.003 0.000 0.212 26 L C 1.840 178.636 176.870 -0.122 0.000 1.073 26 L CA 1.172 55.894 54.840 -0.197 0.000 0.753 26 L CB -0.465 41.522 42.059 -0.120 0.000 0.890 26 L HN 0.350 nan 8.230 nan 0.000 0.432 30 N N 0.361 119.041 118.700 -0.033 0.000 2.166 30 N HA -0.229 4.513 4.740 0.003 0.000 0.186 30 N C 1.471 177.042 175.510 0.103 0.000 1.019 30 N CA 2.118 55.222 53.050 0.089 0.000 0.856 30 N CB -0.097 38.437 38.487 0.079 0.000 0.993 30 N HN 0.499 nan 8.380 nan 0.000 0.426 31 N N 0.452 119.204 118.700 0.087 0.000 2.120 31 N HA -0.078 4.664 4.740 0.003 0.000 0.188 31 N C 1.261 176.865 175.510 0.156 0.000 1.024 31 N CA 1.363 54.484 53.050 0.118 0.000 0.852 31 N CB -0.366 38.170 38.487 0.081 0.000 1.003 31 N HN 0.362 nan 8.380 nan 0.000 0.424 32 N N -0.736 118.041 118.700 0.128 0.000 2.272 32 N HA -0.133 4.609 4.740 0.003 0.000 0.185 32 N C 0.369 175.946 175.510 0.112 0.000 1.014 32 N CA 1.098 54.235 53.050 0.145 0.000 0.870 32 N CB -0.066 38.473 38.487 0.088 0.000 0.975 32 N HN 0.331 nan 8.380 nan 0.000 0.433 33 L N -1.909 119.367 121.223 0.088 0.000 2.872 33 L HA 0.303 4.645 4.340 0.003 0.000 0.245 33 L C 0.347 177.280 176.870 0.105 0.000 1.211 33 L CA -0.166 54.712 54.840 0.063 0.000 1.013 33 L CB -0.694 41.359 42.059 -0.011 0.000 1.326 33 L HN 0.028 nan 8.230 nan 0.000 0.525 34 H N 2.803 121.911 119.070 0.063 0.000 2.815 34 H HA 0.154 4.712 4.556 0.003 0.000 0.350 34 H C -1.564 173.803 175.328 0.064 0.000 1.080 34 H CA -1.007 55.078 56.048 0.062 0.000 1.433 34 H CB 1.588 31.392 29.762 0.070 0.000 1.432 34 H HN 0.044 nan 8.280 nan 0.000 0.592 35 P HA -0.160 nan 4.420 nan 0.000 0.216 35 P C 0.506 177.865 177.300 0.098 0.000 1.153 35 P CA 1.376 64.422 63.100 -0.090 0.000 0.858 35 P CB 0.359 31.943 31.700 -0.193 0.000 0.789 36 D N -1.481 119.105 120.400 0.309 0.000 2.355 36 D HA -0.022 4.620 4.640 0.003 0.000 0.218 36 D C 1.750 178.216 176.300 0.277 0.000 1.004 36 D CA 0.377 54.561 54.000 0.306 0.000 0.880 36 D CB -0.147 40.851 40.800 0.330 0.000 0.911 36 D HN 0.065 nan 8.370 nan 0.000 0.528 37 V N 0.030 120.140 119.914 0.326 0.000 2.690 37 V HA 0.259 4.381 4.120 0.003 0.000 0.240 37 V C 1.084 177.365 176.094 0.311 0.000 1.078 37 V CA 0.492 62.965 62.300 0.289 0.000 1.102 37 V CB -0.078 31.905 31.823 0.268 0.000 0.800 37 V HN 0.148 nan 8.190 nan 0.000 0.479 38 A N -0.203 122.743 122.820 0.211 0.000 2.316 38 A HA 0.373 4.695 4.320 0.003 0.000 0.284 38 A C 1.065 178.695 177.584 0.076 0.000 1.115 38 A CA -0.221 51.885 52.037 0.115 0.000 0.812 38 A CB 0.696 19.740 19.000 0.074 0.000 1.064 38 A HN 0.389 nan 8.150 nan 0.000 0.489 39 E N 0.644 120.861 120.200 0.029 0.000 2.007 39 E HA -0.094 4.258 4.350 0.003 0.000 0.194 39 E C 0.158 176.768 176.600 0.018 0.000 0.999 39 E CA 1.051 57.463 56.400 0.019 0.000 0.811 39 E CB 0.037 29.732 29.700 -0.008 0.000 0.762 39 E HN 0.615 nan 8.360 nan 0.000 0.450 40 R N 0.091 120.597 120.500 0.010 0.000 2.644 40 R HA 0.154 4.496 4.340 0.003 0.000 0.271 40 R C -2.170 174.148 176.300 0.029 0.000 1.687 40 R CA -0.984 55.127 56.100 0.018 0.000 1.655 40 R CB 1.338 31.647 30.300 0.014 0.000 1.285 40 R HN 0.142 nan 8.270 nan 0.000 0.643 41 P HA -0.140 nan 4.420 nan 0.000 0.222 41 P C 0.162 177.553 177.300 0.152 0.000 1.147 41 P CA 1.055 64.187 63.100 0.054 0.000 0.790 41 P CB 0.418 32.146 31.700 0.046 0.000 0.780 42 D N -0.281 120.205 120.400 0.144 0.000 2.309 42 D HA -0.093 4.549 4.640 0.003 0.000 0.212 42 D C 1.290 177.798 176.300 0.347 0.000 0.968 42 D CA 1.058 55.183 54.000 0.208 0.000 0.882 42 D CB 0.113 40.952 40.800 0.064 0.000 0.918 42 D HN 0.423 nan 8.370 nan 0.000 0.503 43 E N -0.728 119.593 120.200 0.201 0.000 4.092 43 E HA 0.331 4.683 4.350 0.003 0.000 0.295 43 E C 0.447 177.026 176.600 -0.034 0.000 0.821 43 E CA -0.776 55.704 56.400 0.132 0.000 1.543 43 E CB -0.047 29.696 29.700 0.071 0.000 2.143 43 E HN -0.020 nan 8.360 nan 0.000 0.465 53 A N 1.700 124.521 122.820 0.002 0.000 1.969 53 A HA 0.259 4.581 4.320 0.003 0.000 0.218 53 A C 0.655 178.351 177.584 0.187 0.000 1.169 53 A CA 1.911 54.025 52.037 0.130 0.000 0.635 53 A CB -0.001 19.018 19.000 0.031 0.000 0.810 53 A HN 0.644 nan 8.150 nan 0.000 0.445 54 A N -2.323 120.523 122.820 0.043 0.000 2.569 54 A HA 0.657 4.979 4.320 0.003 0.000 0.290 54 A C 0.751 178.314 177.584 -0.036 0.000 1.136 54 A CA -0.070 51.994 52.037 0.044 0.000 0.710 54 A CB 0.512 19.541 19.000 0.049 0.000 1.303 54 A HN 0.166 nan 8.150 nan 0.000 0.413 55 R N -0.279 120.210 120.500 -0.018 0.000 2.115 55 R HA -0.102 4.240 4.340 0.003 0.000 0.230 55 R C 0.043 176.304 176.300 -0.065 0.000 1.111 55 R CA 2.102 58.184 56.100 -0.029 0.000 0.976 55 R CB -0.164 30.133 30.300 -0.005 0.000 0.870 55 R HN 0.906 nan 8.270 nan 0.000 0.445 56 N N -4.470 114.175 118.700 -0.092 0.000 3.356 56 N HA -0.018 4.724 4.740 0.003 0.000 0.246 56 N C -0.695 174.745 175.510 -0.115 0.000 1.480 56 N CA -0.775 52.210 53.050 -0.108 0.000 0.877 56 N CB -0.545 37.947 38.487 0.009 0.000 1.431 56 N HN -0.105 nan 8.380 nan 0.000 0.500 57 W N -0.004 121.323 121.300 0.046 0.000 2.436 57 W HA 0.163 4.825 4.660 0.003 0.000 0.284 57 W C 1.597 178.172 176.519 0.093 0.000 1.225 57 W CA 0.593 57.976 57.345 0.063 0.000 1.271 57 W CB 0.081 29.547 29.460 0.010 0.000 1.114 57 W HN 0.607 nan 8.180 nan 0.000 0.559 58 E N -0.688 119.672 120.200 0.267 0.000 2.077 58 E HA -0.224 4.128 4.350 0.003 0.000 0.193 58 E C 2.004 178.678 176.600 0.123 0.000 0.989 58 E CA 1.568 58.069 56.400 0.169 0.000 0.800 58 E CB -0.556 29.209 29.700 0.109 0.000 0.746 58 E HN 0.252 nan 8.360 nan 0.000 0.452 59 C N 0.396 119.751 119.300 0.092 0.000 2.429 59 C HA -0.149 4.313 4.460 0.003 0.000 0.277 59 C C 2.513 177.535 174.990 0.053 0.000 1.262 59 C CA 0.533 59.582 59.018 0.053 0.000 1.733 59 C CB -1.006 26.753 27.740 0.032 0.000 2.010 59 C HN 0.490 nan 8.230 nan 0.000 0.483 60 Y N 2.022 122.298 120.300 -0.040 0.000 2.114 60 Y HA -0.255 4.298 4.550 0.004 0.000 0.282 60 Y C 2.401 178.309 175.900 0.014 0.000 1.165 60 Y CA 2.209 60.273 58.100 -0.060 0.000 1.148 60 Y CB -0.430 37.947 38.460 -0.139 0.000 0.972 60 Y HN 0.428 nan 8.280 nan 0.000 0.504 61 E N -0.281 120.024 120.200 0.175 0.000 2.106 61 E HA -0.163 4.189 4.350 0.003 0.000 0.192 61 E C 2.352 178.929 176.600 -0.038 0.000 0.984 61 E CA 0.833 57.286 56.400 0.088 0.000 0.806 61 E CB -0.318 29.487 29.700 0.175 0.000 0.750 61 E HN 0.581 nan 8.360 nan 0.000 0.458 62 A N 1.149 123.958 122.820 -0.018 0.000 1.930 62 A HA -0.157 4.165 4.320 0.003 0.000 0.217 62 A C 2.156 179.688 177.584 -0.086 0.000 1.175 62 A CA 0.970 52.984 52.037 -0.038 0.000 0.627 62 A CB -0.519 18.474 19.000 -0.011 0.000 0.815 62 A HN 0.128 nan 8.150 nan 0.000 0.443 63 I N -0.616 119.875 120.570 -0.133 0.000 2.179 63 I HA -0.215 3.957 4.170 0.003 0.000 0.242 63 I C 2.367 178.348 176.117 -0.227 0.000 1.088 63 I CA 1.140 62.345 61.300 -0.160 0.000 1.357 63 I CB -0.303 37.582 38.000 -0.191 0.000 1.051 63 I HN 0.156 nan 8.210 nan 0.000 0.409 64 V N 0.787 120.499 119.914 -0.336 0.000 2.295 64 V HA -0.295 3.827 4.120 0.003 0.000 0.246 64 V C 2.060 178.054 176.094 -0.168 0.000 1.049 64 V CA 2.042 64.160 62.300 -0.303 0.000 1.024 64 V CB -0.647 30.965 31.823 -0.352 0.000 0.648 64 V HN 0.396 nan 8.190 nan 0.000 0.447 65 D N -0.146 120.181 120.400 -0.122 0.000 2.117 65 D HA -0.131 4.511 4.640 0.003 0.000 0.197 65 D C 2.275 178.531 176.300 -0.074 0.000 0.987 65 D CA 1.865 55.818 54.000 -0.078 0.000 0.829 65 D CB -0.417 40.352 40.800 -0.052 0.000 0.961 65 D HN 0.412 nan 8.370 nan 0.000 0.460 66 T N 0.786 115.294 114.554 -0.077 0.000 2.857 66 T HA 0.003 4.355 4.350 0.003 0.000 0.266 66 T C 2.179 176.842 174.700 -0.062 0.000 1.048 66 T CA 0.366 62.428 62.100 -0.062 0.000 1.139 66 T CB -0.135 68.701 68.868 -0.055 0.000 0.874 66 T HN 0.115 nan 8.240 nan 0.000 0.455 67 L N 0.340 121.514 121.223 -0.082 0.000 2.201 67 L HA 0.055 4.397 4.340 0.003 0.000 0.212 67 L C 2.201 179.028 176.870 -0.073 0.000 1.105 67 L CA 0.783 55.578 54.840 -0.075 0.000 0.775 67 L CB -0.443 41.551 42.059 -0.109 0.000 0.913 67 L HN 0.252 nan 8.230 nan 0.000 0.440 68 L N -0.210 120.965 121.223 -0.080 0.000 2.240 68 L HA -0.123 4.219 4.340 0.003 0.000 0.211 68 L C 2.268 179.100 176.870 -0.062 0.000 1.106 68 L CA 0.741 55.535 54.840 -0.076 0.000 0.793 68 L CB -0.162 41.852 42.059 -0.074 0.000 0.927 68 L HN 0.354 nan 8.230 nan 0.000 0.446 69 R N -0.911 119.557 120.500 -0.052 0.000 2.397 69 R HA 0.177 4.519 4.340 0.003 0.000 0.241 69 R C 0.451 176.730 176.300 -0.034 0.000 0.914 69 R CA -0.099 55.976 56.100 -0.042 0.000 1.071 69 R CB -0.745 29.532 30.300 -0.039 0.000 1.116 69 R HN 0.027 nan 8.270 nan 0.000 0.524 70 L N 2.643 123.847 121.223 -0.033 0.000 2.513 70 L HA 0.100 4.442 4.340 0.003 0.000 0.272 70 L C -0.186 176.677 176.870 -0.011 0.000 1.187 70 L CA 0.623 55.451 54.840 -0.019 0.000 0.895 70 L CB 0.551 42.603 42.059 -0.012 0.000 1.147 70 L HN 0.362 nan 8.230 nan 0.000 0.483 71 E N 3.892 124.090 120.200 -0.004 0.000 2.371 71 E HA 0.031 4.383 4.350 0.003 0.000 0.257 71 E C 0.478 177.087 176.600 0.015 0.000 1.134 71 E CA -0.425 55.977 56.400 0.003 0.000 0.919 71 E CB 0.536 30.241 29.700 0.007 0.000 1.025 71 E HN 0.503 nan 8.360 nan 0.000 0.438 72 N N 1.169 119.881 118.700 0.020 0.000 2.512 72 N HA -0.110 4.632 4.740 0.003 0.000 0.183 72 N C 0.371 175.898 175.510 0.029 0.000 1.073 72 N CA 0.645 53.713 53.050 0.030 0.000 0.911 72 N CB 0.064 38.572 38.487 0.036 0.000 0.964 72 N HN 0.419 nan 8.380 nan 0.000 0.447 73 D N -0.882 119.536 120.400 0.029 0.000 2.462 73 D HA 0.106 4.748 4.640 0.003 0.000 0.221 73 D C -0.087 176.231 176.300 0.030 0.000 1.173 73 D CA -0.080 53.939 54.000 0.032 0.000 0.831 73 D CB -0.168 40.665 40.800 0.054 0.000 1.001 73 D HN 0.093 nan 8.370 nan 0.000 0.499 74 E N -0.479 119.737 120.200 0.026 0.000 2.235 74 E HA 0.585 4.937 4.350 0.003 0.000 0.265 74 E C -0.760 175.862 176.600 0.037 0.000 0.940 74 E CA -0.839 55.583 56.400 0.036 0.000 0.819 74 E CB 1.819 31.534 29.700 0.024 0.000 1.206 74 E HN -0.123 nan 8.360 nan 0.000 0.409 75 T N 1.731 116.322 114.554 0.062 0.000 2.879 75 T HA 0.293 4.645 4.350 0.003 0.000 0.290 75 T C -1.098 173.646 174.700 0.073 0.000 0.993 75 T CA -0.657 61.483 62.100 0.066 0.000 0.975 75 T CB 0.781 69.692 68.868 0.071 0.000 0.981 75 T HN 0.184 nan 8.240 nan 0.000 0.439 76 L N 4.907 126.158 121.223 0.047 0.000 2.305 76 L HA 0.547 4.889 4.340 0.003 0.000 0.281 76 L C -0.900 175.992 176.870 0.036 0.000 1.085 76 L CA -0.335 54.522 54.840 0.028 0.000 0.813 76 L CB 0.232 42.299 42.059 0.013 0.000 1.157 76 L HN 0.569 nan 8.230 nan 0.000 0.436 77 L N 6.389 127.641 121.223 0.047 0.000 2.264 77 L HA 0.428 4.770 4.340 0.003 0.000 0.289 77 L C -0.458 176.418 176.870 0.010 0.000 1.044 77 L CA -0.507 54.360 54.840 0.045 0.000 0.807 77 L CB 1.092 43.213 42.059 0.104 0.000 1.192 77 L HN 0.467 nan 8.230 nan 0.000 0.425 78 I N 4.110 124.666 120.570 -0.022 0.000 2.339 78 I HA 0.250 4.422 4.170 0.003 0.000 0.290 78 I C -0.065 176.033 176.117 -0.033 0.000 0.994 78 I CA -0.164 61.118 61.300 -0.031 0.000 1.191 78 I CB 1.615 39.567 38.000 -0.080 0.000 1.343 78 I HN 0.683 nan 8.210 nan 0.000 0.458 79 Q N 5.089 124.884 119.800 -0.008 0.000 2.381 79 Q HA 0.223 4.565 4.340 0.003 0.000 0.263 79 Q C -0.308 175.690 176.000 -0.004 0.000 1.030 79 Q CA -0.171 55.633 55.803 0.003 0.000 0.772 79 Q CB 1.302 30.053 28.738 0.022 0.000 1.232 79 Q HN 0.717 nan 8.270 nan 0.000 0.476 80 S N 3.309 118.994 115.700 -0.024 0.000 3.447 80 S HA -0.238 4.234 4.470 0.003 0.000 0.371 80 S C 0.881 175.474 174.600 -0.011 0.000 0.951 80 S CA 1.182 59.362 58.200 -0.033 0.000 1.269 80 S CB -1.621 61.564 63.200 -0.026 0.000 0.919 80 S HN 1.178 nan 8.310 nan 0.000 0.516 81 G N -0.016 108.782 108.800 -0.002 0.000 2.179 81 G HA2 -0.317 3.645 3.960 0.003 0.000 0.260 81 G HA3 -0.317 3.645 3.960 0.003 0.000 0.260 81 G C -0.155 174.767 174.900 0.036 0.000 0.977 81 G CA 0.703 45.824 45.100 0.035 0.000 0.641 81 G HN 0.794 nan 8.290 nan 0.000 0.533 82 K N 1.360 121.772 120.400 0.021 0.000 2.274 82 K HA 0.536 4.858 4.320 0.003 0.000 0.262 82 K C -2.586 174.023 176.600 0.016 0.000 0.961 82 K CA -2.410 53.888 56.287 0.019 0.000 0.833 82 K CB 2.233 34.742 32.500 0.015 0.000 1.102 82 K HN -0.029 nan 8.250 nan 0.000 0.436 83 P HA 0.005 nan 4.420 nan 0.000 0.273 83 P C 0.619 177.914 177.300 -0.008 0.000 1.428 83 P CA -0.241 62.861 63.100 0.003 0.000 0.995 83 P CB 0.545 32.242 31.700 -0.006 0.000 1.286 84 V N 1.081 120.993 119.914 -0.004 0.000 3.174 84 V HA 0.548 4.670 4.120 0.003 0.000 0.254 84 V C 0.699 176.769 176.094 -0.040 0.000 1.120 84 V CA 0.737 63.032 62.300 -0.008 0.000 1.114 84 V CB -0.681 31.151 31.823 0.016 0.000 0.756 84 V HN 0.515 nan 8.190 nan 0.000 0.467 85 A N -0.722 122.061 122.820 -0.063 0.000 2.599 85 A HA 0.742 5.065 4.320 0.003 0.000 0.294 85 A C -1.290 176.170 177.584 -0.207 0.000 1.055 85 A CA -0.318 51.608 52.037 -0.186 0.000 0.683 85 A CB 1.774 20.634 19.000 -0.234 0.000 1.278 85 A HN 0.394 nan 8.150 nan 0.000 0.412 86 V N 1.300 121.012 119.914 -0.336 0.000 2.448 86 V HA 0.678 4.800 4.120 0.003 0.000 0.295 86 V C -1.026 174.818 176.094 -0.417 0.000 1.025 86 V CA -0.224 61.932 62.300 -0.240 0.000 0.859 86 V CB 1.075 32.819 31.823 -0.132 0.000 0.988 86 V HN 0.709 nan 8.190 nan 0.000 0.431 87 F N 2.450 122.400 119.950 0.001 0.000 2.546 87 F HA 0.577 5.106 4.527 0.002 0.000 0.320 87 F C 0.464 176.268 175.800 0.007 0.000 1.076 87 F CA -0.817 57.186 58.000 0.005 0.000 0.928 87 F CB 1.888 40.891 39.000 0.006 0.000 1.189 87 F HN 0.315 nan 8.300 nan 0.000 0.465 88 R N 1.466 122.097 120.500 0.219 0.000 2.401 88 R HA 0.256 4.598 4.340 0.003 0.000 0.299 88 R C 0.143 176.522 176.300 0.132 0.000 1.064 88 R CA 0.560 56.739 56.100 0.133 0.000 1.000 88 R CB 0.617 30.981 30.300 0.107 0.000 0.973 88 R HN 0.991 nan 8.270 nan 0.000 0.438 89 T N 1.068 115.679 114.554 0.095 0.000 1.850 89 T HA 0.316 4.668 4.350 0.003 0.000 0.176 89 T C -0.378 174.405 174.700 0.139 0.000 0.702 89 T CA -0.273 61.880 62.100 0.087 0.000 1.184 89 T CB 0.187 69.048 68.868 -0.011 0.000 3.221 89 T HN 0.844 nan 8.240 nan 0.000 0.405 90 H N -1.650 117.446 119.070 0.044 0.000 3.037 90 H HA 0.552 5.111 4.556 0.005 0.000 0.336 90 H C -2.917 172.436 175.328 0.042 0.000 1.323 90 H CA -1.761 54.309 56.048 0.037 0.000 1.159 90 H CB 0.331 30.110 29.762 0.028 0.000 1.882 90 H HN 0.088 nan 8.280 nan 0.000 0.535 91 P HA -0.115 nan 4.420 nan 0.000 0.219 91 P C 0.216 177.534 177.300 0.030 0.000 1.146 91 P CA 1.308 64.440 63.100 0.054 0.000 0.808 91 P CB 0.213 31.966 31.700 0.088 0.000 0.779 92 D N -1.122 119.343 120.400 0.108 0.000 2.328 92 D HA 0.165 4.807 4.640 0.003 0.000 0.221 92 D C 0.883 177.136 176.300 -0.079 0.000 1.072 92 D CA 0.125 54.176 54.000 0.085 0.000 0.850 92 D CB 0.072 41.003 40.800 0.219 0.000 0.922 92 D HN 0.116 nan 8.370 nan 0.000 0.516 93 A N 1.614 124.152 122.820 -0.469 0.000 2.287 93 A HA 0.449 4.771 4.320 0.003 0.000 0.273 93 A C -2.277 175.237 177.584 -0.116 0.000 1.091 93 A CA -1.095 50.723 52.037 -0.366 0.000 0.817 93 A CB -0.003 18.658 19.000 -0.566 0.000 1.069 93 A HN -0.125 nan 8.150 nan 0.000 0.492 94 P HA 0.075 nan 4.420 nan 0.000 0.266 94 P C 0.423 177.757 177.300 0.057 0.000 1.195 94 P CA -0.085 63.040 63.100 0.042 0.000 0.768 94 P CB 0.398 32.136 31.700 0.064 0.000 0.838 95 R N 1.146 121.720 120.500 0.124 0.000 2.193 95 R HA 0.097 4.439 4.340 0.003 0.000 0.213 95 R C 0.129 176.492 176.300 0.106 0.000 1.055 95 R CA 0.744 56.911 56.100 0.111 0.000 0.995 95 R CB -0.161 30.228 30.300 0.148 0.000 0.893 95 R HN 0.326 nan 8.270 nan 0.000 0.459 96 V N 1.435 121.433 119.914 0.140 0.000 2.760 96 V HA 0.408 4.530 4.120 0.003 0.000 0.309 96 V C -0.580 175.551 176.094 0.062 0.000 1.077 96 V CA -0.815 61.522 62.300 0.062 0.000 0.910 96 V CB 2.821 34.610 31.823 -0.056 0.000 1.008 96 V HN -0.048 nan 8.190 nan 0.000 0.424 97 L N 5.109 126.336 121.223 0.005 0.000 2.381 97 L HA 0.661 5.003 4.340 0.003 0.000 0.274 97 L C -1.041 175.790 176.870 -0.066 0.000 0.988 97 L CA -0.358 54.480 54.840 -0.004 0.000 0.824 97 L CB 2.043 44.111 42.059 0.016 0.000 1.263 97 L HN 0.496 nan 8.230 nan 0.000 0.410 98 I N 2.994 123.500 120.570 -0.106 0.000 2.418 98 I HA 0.607 4.779 4.170 0.003 0.000 0.287 98 I C -0.140 175.890 176.117 -0.145 0.000 1.008 98 I CA -0.384 60.808 61.300 -0.180 0.000 1.104 98 I CB 2.015 39.819 38.000 -0.326 0.000 1.264 98 I HN 0.630 nan 8.210 nan 0.000 0.438 99 A N 5.922 128.678 122.820 -0.106 0.000 2.310 99 A HA 0.690 5.012 4.320 0.003 0.000 0.304 99 A C -0.983 176.563 177.584 -0.064 0.000 1.231 99 A CA -0.666 51.344 52.037 -0.045 0.000 0.799 99 A CB 0.463 19.486 19.000 0.037 0.000 1.162 99 A HN 0.639 nan 8.150 nan 0.000 0.486 100 N N 1.061 119.630 118.700 -0.218 0.000 2.321 100 N HA 0.550 5.293 4.740 0.003 0.000 0.299 100 N C -0.321 174.961 175.510 -0.381 0.000 1.048 100 N CA -0.252 52.652 53.050 -0.244 0.000 0.836 100 N CB 1.992 40.300 38.487 -0.299 0.000 1.269 100 N HN 0.489 nan 8.380 nan 0.000 0.486 101 S N 0.881 116.352 115.700 -0.382 0.000 2.730 101 S HA 0.545 5.017 4.470 0.003 0.000 0.284 101 S C -0.015 174.436 174.600 -0.249 0.000 1.153 101 S CA -0.636 57.236 58.200 -0.547 0.000 0.995 101 S CB 1.116 64.138 63.200 -0.296 0.000 1.058 101 S HN 0.711 nan 8.310 nan 0.000 0.552 130 G N 1.043 110.009 108.800 0.276 0.000 2.866 130 G HA2 0.506 4.468 3.960 0.003 0.000 0.318 130 G HA3 0.506 4.468 3.960 0.003 0.000 0.318 130 G C 0.626 175.577 174.900 0.084 0.000 1.336 130 G CA 0.389 45.673 45.100 0.307 0.000 1.067 130 G HN 1.478 nan 8.290 nan 0.000 0.515 131 S N 1.063 116.857 115.700 0.156 0.000 2.540 131 S HA 0.102 4.574 4.470 0.003 0.000 0.218 131 S C 1.058 175.831 174.600 0.288 0.000 0.977 131 S CA 0.227 58.482 58.200 0.092 0.000 0.918 131 S CB -0.196 63.136 63.200 0.220 0.000 0.806 131 S HN 0.915 nan 8.310 nan 0.000 0.496 132 W N 0.579 122.020 121.300 0.236 0.000 1.619 132 W HA -0.184 4.478 4.660 0.003 0.000 0.250 132 W C 0.446 177.129 176.519 0.272 0.000 1.014 132 W CA 0.397 57.875 57.345 0.222 0.000 0.427 132 W CB -2.334 27.209 29.460 0.138 0.000 2.027 132 W HN 0.608 nan 8.180 nan 0.000 1.216 133 I N -2.597 118.242 120.570 0.447 0.000 3.637 133 I HA 0.309 4.482 4.170 0.003 0.000 0.342 133 I C 0.391 176.655 176.117 0.245 0.000 1.545 133 I CA -0.779 60.705 61.300 0.308 0.000 1.126 133 I CB -0.495 37.636 38.000 0.217 0.000 1.375 133 I HN -0.060 nan 8.210 nan 0.000 0.467 134 Y N 3.362 123.751 120.300 0.149 0.000 2.442 134 Y HA 0.379 4.931 4.550 0.003 0.000 0.330 134 Y C 0.928 176.881 175.900 0.088 0.000 1.129 134 Y CA -0.299 57.863 58.100 0.104 0.000 1.365 134 Y CB 0.963 39.485 38.460 0.102 0.000 1.233 134 Y HN 0.475 nan 8.280 nan 0.000 0.529 135 I N 3.953 124.241 120.570 -0.470 0.000 3.569 135 I HA 0.656 4.828 4.170 0.003 0.000 0.334 135 I C 0.616 176.468 176.117 -0.441 0.000 1.570 135 I CA 0.053 61.165 61.300 -0.314 0.000 1.082 135 I CB 0.007 37.917 38.000 -0.151 0.000 1.323 135 I HN 0.884 nan 8.210 nan 0.000 0.489 136 G N 2.532 110.777 108.800 -0.925 0.000 2.553 136 G HA2 -0.346 3.616 3.960 0.003 0.000 0.242 136 G HA3 -0.346 3.616 3.960 0.003 0.000 0.242 136 G C 0.630 175.358 174.900 -0.286 0.000 1.277 136 G CA 0.373 45.202 45.100 -0.452 0.000 0.910 136 G HN 0.848 nan 8.290 nan 0.000 0.576 137 S N -0.348 115.344 115.700 -0.014 0.000 2.489 137 S HA -0.018 4.454 4.470 0.003 0.000 0.228 137 S C 2.039 176.701 174.600 0.103 0.000 0.995 137 S CA 1.632 59.885 58.200 0.088 0.000 0.934 137 S CB 0.070 63.378 63.200 0.181 0.000 0.771 137 S HN 0.899 nan 8.310 nan 0.000 0.522 138 Q N 1.229 121.071 119.800 0.070 0.000 2.181 138 Q HA -0.090 4.252 4.340 0.003 0.000 0.205 138 Q C 2.075 178.140 176.000 0.109 0.000 0.980 138 Q CA 1.591 57.469 55.803 0.125 0.000 0.862 138 Q CB -0.869 27.939 28.738 0.116 0.000 0.905 138 Q HN 0.752 nan 8.270 nan 0.000 0.429 139 G N 0.466 109.287 108.800 0.035 0.000 2.418 139 G HA2 -0.224 3.738 3.960 0.003 0.000 0.217 139 G HA3 -0.224 3.738 3.960 0.003 0.000 0.217 139 G C 1.215 176.177 174.900 0.104 0.000 1.158 139 G CA 0.863 45.999 45.100 0.060 0.000 0.771 139 G HN 0.299 nan 8.290 nan 0.000 0.545 140 I N 0.400 121.039 120.570 0.114 0.000 2.233 140 I HA -0.055 4.117 4.170 0.003 0.000 0.243 140 I C 2.832 179.031 176.117 0.137 0.000 1.093 140 I CA 0.487 61.864 61.300 0.128 0.000 1.380 140 I CB -0.503 37.572 38.000 0.125 0.000 1.067 140 I HN 0.013 nan 8.210 nan 0.000 0.413 141 V N 0.793 120.808 119.914 0.169 0.000 2.261 141 V HA -0.303 3.819 4.120 0.003 0.000 0.246 141 V C 2.549 178.714 176.094 0.119 0.000 1.047 141 V CA 2.202 64.623 62.300 0.203 0.000 1.015 141 V CB -0.977 30.998 31.823 0.253 0.000 0.642 141 V HN 0.575 nan 8.190 nan 0.000 0.446 142 Q N 1.520 121.292 119.800 -0.046 0.000 2.167 142 Q HA -0.022 4.320 4.340 0.003 0.000 0.202 142 Q C 2.024 177.900 176.000 -0.206 0.000 0.970 142 Q CA 2.276 57.763 55.803 -0.527 0.000 0.855 142 Q CB -0.980 27.166 28.738 -0.987 0.000 0.911 142 Q HN 0.462 nan 8.270 nan 0.000 0.438 143 G N -0.417 108.393 108.800 0.016 0.000 2.422 143 G HA2 -0.182 3.780 3.960 0.003 0.000 0.218 143 G HA3 -0.182 3.780 3.960 0.003 0.000 0.218 143 G C 1.337 176.274 174.900 0.062 0.000 1.140 143 G CA 1.074 46.231 45.100 0.096 0.000 0.775 143 G HN 0.457 nan 8.290 nan 0.000 0.545 144 T N -0.312 114.312 114.554 0.116 0.000 2.896 144 T HA -0.069 4.283 4.350 0.003 0.000 0.263 144 T C 1.884 176.727 174.700 0.237 0.000 1.050 144 T CA 0.926 63.136 62.100 0.182 0.000 1.140 144 T CB -0.307 68.679 68.868 0.196 0.000 0.877 144 T HN 0.334 nan 8.240 nan 0.000 0.457 145 Y N 2.571 122.919 120.300 0.081 0.000 2.040 145 Y HA -0.268 4.284 4.550 0.003 0.000 0.275 145 Y C 2.481 178.354 175.900 -0.046 0.000 1.171 145 Y CA 1.785 59.923 58.100 0.064 0.000 1.123 145 Y CB -0.212 38.223 38.460 -0.042 0.000 0.963 145 Y HN 0.087 nan 8.280 nan 0.000 0.493 146 E N -0.455 119.676 120.200 -0.115 0.000 2.085 146 E HA -0.197 4.155 4.350 0.003 0.000 0.194 146 E C 2.145 178.505 176.600 -0.400 0.000 0.994 146 E CA 1.945 58.114 56.400 -0.384 0.000 0.801 146 E CB -0.598 28.618 29.700 -0.807 0.000 0.743 146 E HN 0.565 nan 8.360 nan 0.000 0.453 147 T N 1.011 115.374 114.554 -0.318 0.000 2.622 147 T HA -0.150 4.202 4.350 0.003 0.000 0.266 147 T C 1.714 176.125 174.700 -0.481 0.000 1.047 147 T CA 1.385 63.255 62.100 -0.385 0.000 1.159 147 T CB -0.494 68.152 68.868 -0.370 0.000 0.863 147 T HN 0.086 nan 8.240 nan 0.000 0.422 148 F N 1.600 121.435 119.950 -0.193 0.000 2.333 148 F HA 0.099 4.629 4.527 0.003 0.000 0.300 148 F C 2.539 178.168 175.800 -0.285 0.000 1.083 148 F CA 0.382 58.264 58.000 -0.197 0.000 1.395 148 F CB -0.823 38.112 39.000 -0.108 0.000 1.056 148 F HN 0.145 nan 8.300 nan 0.000 0.529 149 A N -0.427 122.230 122.820 -0.272 0.000 1.898 149 A HA -0.136 4.186 4.320 0.003 0.000 0.216 149 A C 2.299 179.776 177.584 -0.179 0.000 1.181 149 A CA 1.392 53.256 52.037 -0.289 0.000 0.620 149 A CB -0.448 18.313 19.000 -0.398 0.000 0.819 149 A HN 0.216 nan 8.150 nan 0.000 0.442 150 E N -0.046 120.020 120.200 -0.224 0.000 2.072 150 E HA -0.097 4.255 4.350 0.003 0.000 0.191 150 E C 2.198 178.704 176.600 -0.158 0.000 0.985 150 E CA 1.206 57.507 56.400 -0.165 0.000 0.801 150 E CB -0.376 29.229 29.700 -0.158 0.000 0.750 150 E HN 0.336 nan 8.360 nan 0.000 0.452 151 V N 1.563 121.248 119.914 -0.382 0.000 2.380 151 V HA -0.315 3.807 4.120 0.003 0.000 0.251 151 V C 2.435 178.605 176.094 0.127 0.000 1.063 151 V CA 1.943 64.052 62.300 -0.317 0.000 1.055 151 V CB -0.835 30.738 31.823 -0.416 0.000 0.657 151 V HN 0.259 nan 8.190 nan 0.000 0.455 152 A N -0.227 122.665 122.820 0.120 0.000 1.872 152 A HA -0.173 4.149 4.320 0.003 0.000 0.214 152 A C 2.379 180.030 177.584 0.110 0.000 1.187 152 A CA 1.583 53.754 52.037 0.223 0.000 0.614 152 A CB -0.462 18.599 19.000 0.102 0.000 0.826 152 A HN 0.486 nan 8.150 nan 0.000 0.442 153 R N -0.527 119.981 120.500 0.013 0.000 2.083 153 R HA -0.165 4.177 4.340 0.003 0.000 0.237 153 R C 2.437 178.687 176.300 -0.083 0.000 1.137 153 R CA 1.803 57.887 56.100 -0.027 0.000 0.951 153 R CB -0.374 29.901 30.300 -0.042 0.000 0.851 153 R HN 0.653 nan 8.270 nan 0.000 0.434 154 Q N -1.153 118.569 119.800 -0.129 0.000 2.224 154 Q HA -0.143 4.199 4.340 0.003 0.000 0.203 154 Q C 0.826 176.472 176.000 -0.590 0.000 0.970 154 Q CA 1.399 56.999 55.803 -0.337 0.000 0.865 154 Q CB 0.211 28.738 28.738 -0.352 0.000 0.922 154 Q HN 0.598 nan 8.270 nan 0.000 0.445 155 H N -3.597 115.300 119.070 -0.288 0.000 3.436 155 H HA 0.157 4.715 4.556 0.003 0.000 0.244 155 H C -0.191 174.632 175.328 -0.843 0.000 1.009 155 H CA -0.013 55.626 56.048 -0.681 0.000 1.129 155 H CB 0.863 29.940 29.762 -1.142 0.000 1.473 155 H HN 0.017 nan 8.280 nan 0.000 0.510 156 F N -0.112 119.896 119.950 0.098 0.000 2.810 156 F HA 0.397 4.926 4.527 0.003 0.000 0.353 156 F C 1.074 176.884 175.800 0.017 0.000 1.227 156 F CA -0.003 58.029 58.000 0.053 0.000 1.210 156 F CB 1.338 40.365 39.000 0.046 0.000 1.039 156 F HN 0.189 nan 8.300 nan 0.000 0.509 157 G N 0.389 109.245 108.800 0.093 0.000 2.198 157 G HA2 -0.009 3.954 3.960 0.003 0.000 0.260 157 G HA3 -0.009 3.954 3.960 0.003 0.000 0.260 157 G C 1.124 176.054 174.900 0.050 0.000 1.025 157 G CA 0.272 45.404 45.100 0.054 0.000 0.769 157 G HN 1.417 nan 8.290 nan 0.000 0.507 158 G N -2.803 106.031 108.800 0.056 0.000 2.136 158 G HA2 0.133 4.095 3.960 0.003 0.000 0.242 158 G HA3 0.133 4.095 3.960 0.003 0.000 0.242 158 G C 0.237 175.149 174.900 0.020 0.000 0.989 158 G CA 0.982 46.099 45.100 0.029 0.000 0.682 158 G HN 1.911 nan 8.290 nan 0.000 0.522 159 T N -0.836 113.747 114.554 0.049 0.000 2.885 159 T HA 0.484 4.836 4.350 0.003 0.000 0.322 159 T C 0.629 175.341 174.700 0.021 0.000 1.387 159 T CA -0.709 61.395 62.100 0.007 0.000 1.041 159 T CB 1.627 70.476 68.868 -0.032 0.000 1.287 159 T HN 0.183 nan 8.240 nan 0.000 0.491 160 L N 1.131 122.330 121.223 -0.041 0.000 2.685 160 L HA 0.419 4.761 4.340 0.003 0.000 0.233 160 L C 1.292 178.081 176.870 -0.136 0.000 1.173 160 L CA -0.322 54.435 54.840 -0.137 0.000 0.961 160 L CB -0.304 41.665 42.059 -0.151 0.000 1.217 160 L HN 0.758 nan 8.230 nan 0.000 0.478 161 A N 0.194 122.968 122.820 -0.076 0.000 2.546 161 A HA 0.389 4.711 4.320 0.003 0.000 0.243 161 A C 1.461 179.000 177.584 -0.074 0.000 1.063 161 A CA 0.771 52.772 52.037 -0.061 0.000 0.757 161 A CB -0.166 18.814 19.000 -0.034 0.000 0.991 161 A HN 0.628 nan 8.150 nan 0.000 0.503 162 G N 1.856 110.613 108.800 -0.072 0.000 2.148 162 G HA2 -0.141 3.821 3.960 0.003 0.000 0.254 162 G HA3 -0.141 3.821 3.960 0.003 0.000 0.254 162 G C 0.422 175.254 174.900 -0.113 0.000 0.981 162 G CA 1.152 46.212 45.100 -0.066 0.000 0.670 162 G HN 2.203 nan 8.290 nan 0.000 0.528 163 T N -1.700 112.744 114.554 -0.184 0.000 2.932 163 T HA 0.766 5.118 4.350 0.003 0.000 0.289 163 T C -0.102 174.499 174.700 -0.165 0.000 1.039 163 T CA -0.975 60.971 62.100 -0.257 0.000 1.024 163 T CB 2.600 71.137 68.868 -0.551 0.000 1.090 163 T HN 0.473 nan 8.240 nan 0.000 0.496 164 I N 2.209 122.711 120.570 -0.113 0.000 2.354 164 I HA 0.268 4.440 4.170 0.003 0.000 0.286 164 I C 0.183 176.265 176.117 -0.058 0.000 1.007 164 I CA -0.607 60.671 61.300 -0.037 0.000 1.167 164 I CB 1.653 39.724 38.000 0.118 0.000 1.320 164 I HN 0.721 nan 8.210 nan 0.000 0.458 165 T N 7.287 121.782 114.554 -0.098 0.000 2.832 165 T HA 0.375 4.727 4.350 0.003 0.000 0.296 165 T C -0.407 174.269 174.700 -0.041 0.000 0.968 165 T CA -0.195 61.854 62.100 -0.086 0.000 1.107 165 T CB 0.952 69.703 68.868 -0.196 0.000 0.916 165 T HN 0.219 nan 8.240 nan 0.000 0.517 166 L N 4.003 125.227 121.223 0.001 0.000 2.313 166 L HA 0.765 5.107 4.340 0.003 0.000 0.283 166 L C -0.005 176.863 176.870 -0.004 0.000 1.013 166 L CA 0.202 55.057 54.840 0.024 0.000 0.816 166 L CB 1.768 43.891 42.059 0.106 0.000 1.236 166 L HN 0.730 nan 8.230 nan 0.000 0.419 167 T N 3.175 117.723 114.554 -0.009 0.000 2.647 167 T HA 0.956 5.308 4.350 0.003 0.000 0.295 167 T C -1.558 173.148 174.700 0.011 0.000 1.126 167 T CA 0.058 62.159 62.100 0.002 0.000 1.040 167 T CB 1.401 70.271 68.868 0.003 0.000 1.472 167 T HN 1.022 nan 8.240 nan 0.000 0.500 168 A N -0.624 122.216 122.820 0.032 0.000 2.594 168 A HA 0.865 5.187 4.320 0.003 0.000 0.291 168 A C 0.208 177.802 177.584 0.017 0.000 1.105 168 A CA -0.085 51.965 52.037 0.021 0.000 0.694 168 A CB 0.912 19.942 19.000 0.049 0.000 1.291 168 A HN 2.314 nan 8.150 nan 0.000 0.410 169 G N -0.675 108.119 108.800 -0.009 0.000 3.445 169 G HA2 0.096 4.058 3.960 0.003 0.000 0.680 169 G HA3 0.096 4.058 3.960 0.003 0.000 0.680 169 G C -0.618 174.266 174.900 -0.027 0.000 0.972 169 G CA -0.101 44.991 45.100 -0.013 0.000 0.798 169 G HN 1.323 nan 8.290 nan 0.000 0.461 170 L N 3.143 124.346 121.223 -0.033 0.000 3.030 170 L HA 0.480 4.822 4.340 0.003 0.000 0.252 170 L C 1.541 178.383 176.870 -0.047 0.000 1.316 170 L CA 0.054 54.872 54.840 -0.038 0.000 0.975 170 L CB 0.175 42.213 42.059 -0.035 0.000 1.357 170 L HN 0.764 nan 8.230 nan 0.000 0.534 171 G N -0.521 108.255 108.800 -0.039 0.000 2.714 171 G HA2 0.464 4.426 3.960 0.003 0.000 0.197 171 G HA3 0.464 4.426 3.960 0.003 0.000 0.197 171 G C 0.482 175.352 174.900 -0.049 0.000 1.449 171 G CA 0.030 45.109 45.100 -0.035 0.000 1.065 171 G HN 0.324 nan 8.290 nan 0.000 0.575 175 G N 1.423 110.196 108.800 -0.044 0.000 2.470 175 G HA2 0.194 4.156 3.960 0.003 0.000 0.220 175 G HA3 0.194 4.156 3.960 0.003 0.000 0.220 175 G C 1.812 176.775 174.900 0.104 0.000 1.121 175 G CA 1.687 46.769 45.100 -0.029 0.000 0.766 175 G HN 1.015 nan 8.290 nan 0.000 0.553 176 A N 0.231 123.129 122.820 0.130 0.000 2.067 176 A HA 0.009 4.331 4.320 0.003 0.000 0.219 176 A C 2.243 179.924 177.584 0.161 0.000 1.158 176 A CA 1.570 53.754 52.037 0.245 0.000 0.661 176 A CB -0.276 18.841 19.000 0.195 0.000 0.801 176 A HN 0.455 nan 8.150 nan 0.000 0.452 177 Q N -0.186 119.664 119.800 0.082 0.000 2.045 177 Q HA -0.177 4.165 4.340 0.003 0.000 0.206 177 Q C -0.456 175.512 176.000 -0.054 0.000 0.991 177 Q CA 2.099 57.933 55.803 0.053 0.000 0.851 177 Q CB -1.126 27.620 28.738 0.014 0.000 0.911 177 Q HN 0.560 nan 8.270 nan 0.000 0.418 178 P HA -0.191 nan 4.420 nan 0.000 0.216 178 P C 1.379 178.660 177.300 -0.030 0.000 1.150 178 P CA 1.232 64.299 63.100 -0.054 0.000 0.837 178 P CB -0.069 31.625 31.700 -0.009 0.000 0.786 179 L N -0.784 120.456 121.223 0.028 0.000 2.072 179 L HA -0.094 4.248 4.340 0.003 0.000 0.205 179 L C 2.583 179.499 176.870 0.077 0.000 1.079 179 L CA 1.557 56.403 54.840 0.010 0.000 0.752 179 L CB -0.868 41.154 42.059 -0.062 0.000 0.906 179 L HN -0.061 nan 8.230 nan 0.000 0.436 180 A N -0.612 122.285 122.820 0.129 0.000 1.908 180 A HA -0.193 4.129 4.320 0.003 0.000 0.218 180 A C 2.208 179.816 177.584 0.041 0.000 1.181 180 A CA 2.000 54.170 52.037 0.222 0.000 0.627 180 A CB -0.848 18.341 19.000 0.316 0.000 0.818 180 A HN 0.284 nan 8.150 nan 0.000 0.445 181 V N 0.723 120.507 119.914 -0.218 0.000 2.307 181 V HA -0.141 3.981 4.120 0.003 0.000 0.245 181 V C 2.001 178.016 176.094 -0.132 0.000 1.045 181 V CA 1.820 63.907 62.300 -0.354 0.000 1.024 181 V CB -1.400 30.118 31.823 -0.508 0.000 0.651 181 V HN 0.812 nan 8.190 nan 0.000 0.449 185 G N 0.481 109.331 108.800 0.084 0.000 2.157 185 G HA2 -0.186 3.776 3.960 0.003 0.000 0.239 185 G HA3 -0.186 3.776 3.960 0.003 0.000 0.239 185 G C 0.402 175.284 174.900 -0.030 0.000 0.982 185 G CA 0.164 45.282 45.100 0.030 0.000 0.650 185 G HN 0.573 nan 8.290 nan 0.000 0.527 186 G N -1.225 107.537 108.800 -0.064 0.000 2.522 186 G HA2 0.660 4.622 3.960 0.003 0.000 0.304 186 G HA3 0.660 4.622 3.960 0.003 0.000 0.304 186 G C -0.184 174.654 174.900 -0.102 0.000 1.210 186 G CA -0.066 44.967 45.100 -0.111 0.000 0.960 186 G HN 0.902 nan 8.290 nan 0.000 0.497 187 V N -0.277 119.571 119.914 -0.109 0.000 2.383 187 V HA 0.338 4.460 4.120 0.003 0.000 0.275 187 V C -0.079 175.950 176.094 -0.108 0.000 1.036 187 V CA -0.787 61.460 62.300 -0.089 0.000 0.889 187 V CB 0.959 32.744 31.823 -0.063 0.000 0.985 187 V HN 0.745 nan 8.190 nan 0.000 0.459 188 C N 7.497 126.733 119.300 -0.107 0.000 2.298 188 C HA 0.718 5.180 4.460 0.003 0.000 0.323 188 C C -0.403 174.536 174.990 -0.085 0.000 1.284 188 C CA -0.657 58.288 59.018 -0.121 0.000 1.577 188 C CB 0.266 27.918 27.740 -0.147 0.000 2.249 188 C HN 0.814 nan 8.230 nan 0.000 0.497 189 L N 6.566 127.746 121.223 -0.072 0.000 2.280 189 L HA 0.751 5.093 4.340 0.003 0.000 0.287 189 L C 0.036 176.872 176.870 -0.057 0.000 1.023 189 L CA 0.097 54.897 54.840 -0.066 0.000 0.819 189 L CB 1.135 43.151 42.059 -0.072 0.000 1.212 189 L HN 0.816 nan 8.230 nan 0.000 0.420 190 A N 6.594 129.380 122.820 -0.057 0.000 2.310 190 A HA 0.659 4.981 4.320 0.003 0.000 0.304 190 A C -0.692 176.862 177.584 -0.050 0.000 1.231 190 A CA -0.612 51.396 52.037 -0.047 0.000 0.799 190 A CB 0.343 19.317 19.000 -0.043 0.000 1.162 190 A HN 0.537 nan 8.150 nan 0.000 0.486 191 I N 1.878 122.418 120.570 -0.050 0.000 2.496 191 I HA 0.425 4.597 4.170 0.003 0.000 0.285 191 I C 0.298 176.378 176.117 -0.062 0.000 1.080 191 I CA 0.183 61.445 61.300 -0.063 0.000 1.404 191 I CB 0.760 38.713 38.000 -0.079 0.000 1.403 191 I HN 0.810 nan 8.210 nan 0.000 0.539 192 E N 4.871 125.032 120.200 -0.065 0.000 2.291 192 E HA 0.314 4.666 4.350 0.003 0.000 0.276 192 E C 0.037 176.595 176.600 -0.070 0.000 0.896 192 E CA -0.692 55.669 56.400 -0.065 0.000 0.774 192 E CB 1.761 31.431 29.700 -0.050 0.000 1.227 192 E HN 0.301 nan 8.360 nan 0.000 0.413 193 V N 0.396 120.261 119.914 -0.083 0.000 2.871 193 V HA 0.203 4.325 4.120 0.003 0.000 0.256 193 V C 0.580 176.642 176.094 -0.054 0.000 1.082 193 V CA 1.088 63.343 62.300 -0.075 0.000 1.105 193 V CB -0.150 31.617 31.823 -0.094 0.000 0.713 193 V HN 0.591 nan 8.190 nan 0.000 0.473 194 D N 1.188 121.559 120.400 -0.047 0.000 2.373 194 D HA 0.343 4.985 4.640 0.003 0.000 0.227 194 D C -1.746 174.534 176.300 -0.033 0.000 1.091 194 D CA -2.433 51.545 54.000 -0.035 0.000 0.840 194 D CB 2.014 42.795 40.800 -0.031 0.000 1.060 194 D HN 0.098 nan 8.370 nan 0.000 0.502 195 P HA -0.121 nan 4.420 nan 0.000 0.216 195 P C 0.977 178.263 177.300 -0.023 0.000 1.150 195 P CA 1.056 64.140 63.100 -0.026 0.000 0.837 195 P CB 0.221 31.907 31.700 -0.023 0.000 0.786 196 A N -0.288 122.519 122.820 -0.021 0.000 2.015 196 A HA -0.165 4.157 4.320 0.003 0.000 0.219 196 A C 2.257 179.827 177.584 -0.024 0.000 1.163 196 A CA 1.136 53.161 52.037 -0.020 0.000 0.646 196 A CB -0.732 18.258 19.000 -0.017 0.000 0.806 196 A HN 0.041 nan 8.150 nan 0.000 0.448 197 R N -0.642 119.841 120.500 -0.028 0.000 2.093 197 R HA 0.088 4.430 4.340 0.003 0.000 0.224 197 R C 1.941 178.221 176.300 -0.034 0.000 1.101 197 R CA 1.120 57.199 56.100 -0.035 0.000 0.979 197 R CB -0.559 29.719 30.300 -0.036 0.000 0.877 197 R HN 0.579 nan 8.270 nan 0.000 0.441 198 I N 1.060 121.613 120.570 -0.029 0.000 2.286 198 I HA -0.286 3.886 4.170 0.003 0.000 0.248 198 I C 2.619 178.726 176.117 -0.016 0.000 1.115 198 I CA 1.239 62.525 61.300 -0.024 0.000 1.392 198 I CB -0.130 37.854 38.000 -0.026 0.000 1.065 198 I HN 0.084 nan 8.210 nan 0.000 0.418 199 Q N 0.837 120.627 119.800 -0.017 0.000 2.123 199 Q HA -0.190 4.152 4.340 0.003 0.000 0.199 199 Q C 2.143 178.138 176.000 -0.008 0.000 0.966 199 Q CA 1.468 57.264 55.803 -0.011 0.000 0.845 199 Q CB -0.101 28.630 28.738 -0.012 0.000 0.907 199 Q HN 0.177 nan 8.270 nan 0.000 0.439 200 R N -0.474 120.016 120.500 -0.017 0.000 2.073 200 R HA -0.020 4.322 4.340 0.003 0.000 0.234 200 R C 2.042 178.331 176.300 -0.020 0.000 1.134 200 R CA 1.501 57.587 56.100 -0.024 0.000 0.952 200 R CB -0.030 30.244 30.300 -0.044 0.000 0.850 200 R HN 0.111 nan 8.270 nan 0.000 0.433 201 R N 0.107 120.593 120.500 -0.023 0.000 2.092 201 R HA -0.047 4.295 4.340 0.003 0.000 0.231 201 R C 2.319 178.666 176.300 0.079 0.000 1.119 201 R CA 1.277 57.386 56.100 0.016 0.000 0.970 201 R CB -0.677 29.632 30.300 0.015 0.000 0.864 201 R HN 0.351 nan 8.270 nan 0.000 0.440 202 I N 1.060 121.654 120.570 0.040 0.000 2.163 202 I HA -0.245 3.927 4.170 0.003 0.000 0.240 202 I C 1.676 177.817 176.117 0.039 0.000 1.081 202 I CA 1.377 62.699 61.300 0.035 0.000 1.353 202 I CB -0.301 37.706 38.000 0.012 0.000 1.054 202 I HN 0.002 nan 8.210 nan 0.000 0.407 203 D N -0.211 120.207 120.400 0.030 0.000 2.182 203 D HA -0.177 4.465 4.640 0.003 0.000 0.201 203 D C 1.867 178.195 176.300 0.047 0.000 0.986 203 D CA 1.397 55.414 54.000 0.027 0.000 0.847 203 D CB -0.161 40.649 40.800 0.017 0.000 0.942 203 D HN 0.171 nan 8.370 nan 0.000 0.467 204 T N -0.939 113.664 114.554 0.080 0.000 3.145 204 T HA 0.087 4.439 4.350 0.003 0.000 0.255 204 T C 0.076 174.898 174.700 0.202 0.000 1.039 204 T CA -0.080 62.100 62.100 0.134 0.000 0.928 204 T CB -0.478 68.465 68.868 0.124 0.000 1.029 204 T HN 0.186 nan 8.240 nan 0.000 0.554 205 N N -0.748 118.027 118.700 0.125 0.000 2.828 205 N HA -0.208 4.534 4.740 0.003 0.000 0.248 205 N C -0.150 175.385 175.510 0.043 0.000 1.044 205 N CA 0.792 53.875 53.050 0.055 0.000 0.851 205 N CB -1.330 37.149 38.487 -0.014 0.000 1.136 205 N HN 0.406 nan 8.380 nan 0.000 0.572 206 Y N -0.121 120.173 120.300 -0.010 0.000 2.561 206 Y HA 0.294 4.846 4.550 0.003 0.000 0.291 206 Y C 0.635 176.525 175.900 -0.016 0.000 1.141 206 Y CA 0.471 58.567 58.100 -0.007 0.000 1.303 206 Y CB 0.390 38.849 38.460 -0.001 0.000 1.015 206 Y HN 0.216 nan 8.280 nan 0.000 0.547 207 L N -0.597 120.690 121.223 0.107 0.000 2.431 207 L HA 0.345 4.687 4.340 0.003 0.000 0.266 207 L C 0.239 177.117 176.870 0.014 0.000 0.978 207 L CA -0.448 54.419 54.840 0.045 0.000 0.822 207 L CB 1.531 43.614 42.059 0.041 0.000 1.310 207 L HN -0.156 nan 8.230 nan 0.000 0.409 208 D N 1.056 121.452 120.400 -0.007 0.000 2.120 208 D HA 0.025 4.668 4.640 0.003 0.000 0.202 208 D C 0.382 176.673 176.300 -0.015 0.000 0.972 208 D CA 1.095 55.086 54.000 -0.016 0.000 0.837 208 D CB 0.578 41.363 40.800 -0.025 0.000 0.989 208 D HN 0.556 nan 8.370 nan 0.000 0.469 212 D N 1.469 121.844 120.400 -0.041 0.000 2.349 212 D HA 0.168 4.810 4.640 0.003 0.000 0.214 212 D C 0.497 176.770 176.300 -0.045 0.000 1.063 212 D CA 0.215 54.190 54.000 -0.041 0.000 0.847 212 D CB 0.661 41.440 40.800 -0.034 0.000 0.933 212 D HN 0.342 nan 8.370 nan 0.000 0.513 213 S N 1.099 116.770 115.700 -0.049 0.000 2.438 213 S HA 0.180 4.652 4.470 0.003 0.000 0.316 213 S C 0.871 175.431 174.600 -0.067 0.000 1.084 213 S CA -0.720 57.449 58.200 -0.052 0.000 1.107 213 S CB 1.160 64.332 63.200 -0.047 0.000 0.981 213 S HN -0.046 nan 8.310 nan 0.000 0.466 214 L N 5.268 126.448 121.223 -0.071 0.000 2.012 214 L HA -0.047 4.295 4.340 0.003 0.000 0.210 214 L C 1.795 178.599 176.870 -0.111 0.000 1.073 214 L CA 2.509 57.293 54.840 -0.093 0.000 0.748 214 L CB -0.855 41.153 42.059 -0.084 0.000 0.891 214 L HN 0.821 nan 8.230 nan 0.000 0.431 215 D N -0.515 119.831 120.400 -0.090 0.000 2.269 215 D HA -0.080 4.562 4.640 0.003 0.000 0.208 215 D C 1.992 178.240 176.300 -0.086 0.000 0.963 215 D CA 1.119 55.065 54.000 -0.091 0.000 0.864 215 D CB -0.607 40.155 40.800 -0.064 0.000 0.936 215 D HN 0.434 nan 8.370 nan 0.000 0.505 216 A N 1.274 124.049 122.820 -0.075 0.000 1.873 216 A HA 0.163 4.485 4.320 0.003 0.000 0.215 216 A C 2.424 179.957 177.584 -0.085 0.000 1.186 216 A CA 2.049 54.044 52.037 -0.069 0.000 0.616 216 A CB -1.022 17.945 19.000 -0.056 0.000 0.823 216 A HN 0.290 nan 8.150 nan 0.000 0.442 217 A N -0.576 122.185 122.820 -0.098 0.000 1.908 217 A HA -0.114 4.208 4.320 0.003 0.000 0.218 217 A C 2.172 179.661 177.584 -0.157 0.000 1.181 217 A CA 1.838 53.806 52.037 -0.116 0.000 0.627 217 A CB -0.673 18.255 19.000 -0.120 0.000 0.818 217 A HN 0.514 nan 8.150 nan 0.000 0.445 218 L N 0.503 121.606 121.223 -0.201 0.000 2.017 218 L HA -0.092 4.250 4.340 0.003 0.000 0.208 218 L C 1.700 178.462 176.870 -0.180 0.000 1.073 218 L CA 1.840 56.512 54.840 -0.281 0.000 0.745 218 L CB -0.544 41.326 42.059 -0.315 0.000 0.894 218 L HN 0.692 nan 8.230 nan 0.000 0.432 222 K N 0.341 120.720 120.400 -0.034 0.000 2.097 222 K HA -0.102 4.220 4.320 0.003 0.000 0.206 222 K C 2.136 178.732 176.600 -0.006 0.000 1.049 222 K CA 1.500 57.789 56.287 0.004 0.000 0.933 222 K CB -0.063 32.441 32.500 0.008 0.000 0.717 222 K HN 0.478 nan 8.250 nan 0.000 0.442 223 Q N 0.146 119.934 119.800 -0.020 0.000 1.993 223 Q HA -0.142 4.200 4.340 0.003 0.000 0.202 223 Q C 2.264 178.253 176.000 -0.018 0.000 0.984 223 Q CA 1.772 57.564 55.803 -0.018 0.000 0.837 223 Q CB -0.302 28.422 28.738 -0.024 0.000 0.902 223 Q HN 0.325 nan 8.270 nan 0.000 0.423 224 A N 1.368 124.173 122.820 -0.024 0.000 1.940 224 A HA -0.223 4.099 4.320 0.003 0.000 0.219 224 A C 2.100 179.669 177.584 -0.024 0.000 1.176 224 A CA 1.868 53.889 52.037 -0.026 0.000 0.631 224 A CB -0.478 18.502 19.000 -0.034 0.000 0.814 224 A HN 0.308 nan 8.150 nan 0.000 0.446 225 K N -0.216 120.172 120.400 -0.020 0.000 2.026 225 K HA -0.231 4.091 4.320 0.003 0.000 0.208 225 K C 2.070 178.662 176.600 -0.014 0.000 1.048 225 K CA 1.833 58.108 56.287 -0.019 0.000 0.929 225 K CB -0.170 32.329 32.500 -0.002 0.000 0.713 225 K HN 0.477 nan 8.250 nan 0.000 0.439 226 E N 1.189 121.385 120.200 -0.006 0.000 2.077 226 E HA -0.186 4.166 4.350 0.003 0.000 0.193 226 E C 1.279 177.875 176.600 -0.007 0.000 0.989 226 E CA 1.783 58.181 56.400 -0.003 0.000 0.800 226 E CB -0.003 29.697 29.700 0.000 0.000 0.746 226 E HN 0.397 nan 8.360 nan 0.000 0.452 227 E N 0.410 120.603 120.200 -0.010 0.000 2.516 227 E HA -0.063 4.289 4.350 0.003 0.000 0.199 227 E C -0.193 176.399 176.600 -0.013 0.000 1.069 227 E CA 0.373 56.766 56.400 -0.011 0.000 0.876 227 E CB -0.092 29.601 29.700 -0.013 0.000 0.843 227 E HN 0.212 nan 8.360 nan 0.000 0.530 228 K N 0.896 121.286 120.400 -0.017 0.000 3.156 228 K HA -0.220 4.102 4.320 0.003 0.000 0.266 228 K C -0.311 176.276 176.600 -0.021 0.000 0.966 228 K CA 0.449 56.723 56.287 -0.022 0.000 0.719 228 K CB -1.060 31.429 32.500 -0.017 0.000 1.333 228 K HN -0.036 nan 8.250 nan 0.000 0.468 229 K N 0.541 120.928 120.400 -0.022 0.000 2.110 229 K HA 0.536 4.858 4.320 0.003 0.000 0.263 229 K C -0.298 176.287 176.600 -0.026 0.000 0.975 229 K CA -0.148 56.127 56.287 -0.020 0.000 0.895 229 K CB 1.249 33.737 32.500 -0.020 0.000 1.060 229 K HN 0.295 nan 8.250 nan 0.000 0.448 230 A N 3.291 126.099 122.820 -0.020 0.000 2.362 230 A HA 0.577 4.899 4.320 0.003 0.000 0.276 230 A C -1.254 176.312 177.584 -0.031 0.000 1.153 230 A CA -0.248 51.774 52.037 -0.025 0.000 0.813 230 A CB -0.095 18.902 19.000 -0.004 0.000 1.081 230 A HN 0.556 nan 8.150 nan 0.000 0.507 231 L N 2.501 123.699 121.223 -0.042 0.000 2.592 231 L HA 0.582 4.924 4.340 0.003 0.000 0.258 231 L C -0.446 176.393 176.870 -0.052 0.000 0.926 231 L CA 0.149 54.964 54.840 -0.043 0.000 0.885 231 L CB 2.251 44.285 42.059 -0.041 0.000 1.380 231 L HN 0.741 nan 8.230 nan 0.000 0.415 232 S N 4.324 119.996 115.700 -0.047 0.000 2.473 232 S HA 0.891 5.363 4.470 0.003 0.000 0.307 232 S C -0.625 173.948 174.600 -0.044 0.000 1.094 232 S CA -0.598 57.571 58.200 -0.051 0.000 1.070 232 S CB 1.380 64.553 63.200 -0.044 0.000 1.019 232 S HN 0.516 nan 8.310 nan 0.000 0.480 233 I N 2.076 122.615 120.570 -0.052 0.000 2.466 233 I HA 0.540 4.712 4.170 0.003 0.000 0.289 233 I C 0.467 176.553 176.117 -0.050 0.000 1.026 233 I CA -0.709 60.560 61.300 -0.051 0.000 1.078 233 I CB 2.095 40.057 38.000 -0.063 0.000 1.249 233 I HN 0.894 nan 8.210 nan 0.000 0.429 234 G N 6.312 115.087 108.800 -0.042 0.000 2.319 234 G HA2 0.546 4.508 3.960 0.003 0.000 0.308 234 G HA3 0.546 4.508 3.960 0.003 0.000 0.308 234 G C -1.147 173.724 174.900 -0.049 0.000 1.117 234 G CA -0.344 44.730 45.100 -0.042 0.000 0.903 234 G HN 0.407 nan 8.290 nan 0.000 0.436 235 L N 4.881 126.071 121.223 -0.056 0.000 2.280 235 L HA 0.566 4.908 4.340 0.003 0.000 0.287 235 L C 0.171 177.006 176.870 -0.058 0.000 1.023 235 L CA -1.056 53.747 54.840 -0.061 0.000 0.819 235 L CB 1.613 43.627 42.059 -0.075 0.000 1.212 235 L HN 0.380 nan 8.230 nan 0.000 0.420 236 V N 6.135 126.018 119.914 -0.052 0.000 2.508 236 V HA 0.914 5.036 4.120 0.003 0.000 0.281 236 V C 0.238 176.299 176.094 -0.055 0.000 1.041 236 V CA 0.901 63.171 62.300 -0.051 0.000 1.016 236 V CB -0.026 31.772 31.823 -0.042 0.000 0.984 236 V HN 1.197 nan 8.190 nan 0.000 0.478 237 G N 4.257 113.020 108.800 -0.062 0.000 2.328 237 G HA2 0.130 4.092 3.960 0.003 0.000 0.299 237 G HA3 0.130 4.092 3.960 0.003 0.000 0.299 237 G C -1.659 173.189 174.900 -0.086 0.000 1.435 237 G CA -0.745 44.314 45.100 -0.068 0.000 0.865 237 G HN 0.927 nan 8.290 nan 0.000 0.601 238 N N 0.420 119.065 118.700 -0.091 0.000 2.425 238 N HA 0.478 5.220 4.740 0.003 0.000 0.268 238 N C 1.375 176.801 175.510 -0.140 0.000 0.991 238 N CA 0.297 53.276 53.050 -0.118 0.000 0.931 238 N CB 1.867 40.300 38.487 -0.090 0.000 1.130 238 N HN 0.792 nan 8.380 nan 0.000 0.493 239 A N 3.985 126.686 122.820 -0.199 0.000 1.917 239 A HA -0.189 4.133 4.320 0.003 0.000 0.219 239 A C 2.038 179.408 177.584 -0.357 0.000 1.182 239 A CA 2.220 54.059 52.037 -0.329 0.000 0.633 239 A CB -0.714 17.999 19.000 -0.478 0.000 0.819 239 A HN 0.769 nan 8.150 nan 0.000 0.448 240 A N -0.505 122.213 122.820 -0.169 0.000 1.972 240 A HA -0.152 4.170 4.320 0.003 0.000 0.219 240 A C 1.914 179.476 177.584 -0.036 0.000 1.169 240 A CA 1.708 53.729 52.037 -0.026 0.000 0.635 240 A CB -0.388 18.689 19.000 0.128 0.000 0.810 240 A HN 0.690 nan 8.150 nan 0.000 0.446 241 E N -0.830 119.338 120.200 -0.052 0.000 2.102 241 E HA -0.004 4.348 4.350 0.003 0.000 0.190 241 E C 1.917 178.488 176.600 -0.048 0.000 0.971 241 E CA 0.838 57.215 56.400 -0.039 0.000 0.821 241 E CB -0.117 29.561 29.700 -0.037 0.000 0.777 241 E HN 0.343 nan 8.360 nan 0.000 0.460 242 V N 1.222 121.091 119.914 -0.074 0.000 2.379 242 V HA -0.190 3.932 4.120 0.003 0.000 0.245 242 V C 2.144 178.208 176.094 -0.049 0.000 1.044 242 V CA 1.172 63.433 62.300 -0.065 0.000 1.036 242 V CB -0.237 31.537 31.823 -0.082 0.000 0.664 242 V HN 0.154 nan 8.190 nan 0.000 0.453 243 L N -0.083 121.099 121.223 -0.068 0.000 2.056 243 L HA -0.053 4.289 4.340 0.003 0.000 0.207 243 L C -0.053 176.825 176.870 0.014 0.000 1.078 243 L CA 2.301 57.127 54.840 -0.023 0.000 0.749 243 L CB -1.867 40.163 42.059 -0.048 0.000 0.901 243 L HN 0.321 nan 8.230 nan 0.000 0.433 244 P HA -0.136 nan 4.420 nan 0.000 0.217 244 P C 1.536 178.849 177.300 0.020 0.000 1.150 244 P CA 1.301 64.414 63.100 0.022 0.000 0.832 244 P CB -0.014 31.697 31.700 0.018 0.000 0.787 245 R N -0.792 119.712 120.500 0.008 0.000 2.120 245 R HA -0.059 4.283 4.340 0.003 0.000 0.234 245 R C 2.294 178.609 176.300 0.025 0.000 1.123 245 R CA 1.044 57.148 56.100 0.007 0.000 0.975 245 R CB -0.956 29.338 30.300 -0.010 0.000 0.866 245 R HN 0.249 nan 8.270 nan 0.000 0.446 246 L N -0.158 121.091 121.223 0.043 0.000 1.988 246 L HA -0.180 4.162 4.340 0.003 0.000 0.207 246 L C 2.402 179.345 176.870 0.121 0.000 1.071 246 L CA 1.110 56.015 54.840 0.109 0.000 0.744 246 L CB -0.589 41.577 42.059 0.179 0.000 0.893 246 L HN 0.005 nan 8.230 nan 0.000 0.433 247 V N 0.039 120.003 119.914 0.083 0.000 2.231 247 V HA -0.368 3.754 4.120 0.003 0.000 0.250 247 V C 2.402 178.525 176.094 0.048 0.000 1.058 247 V CA 2.164 64.497 62.300 0.055 0.000 1.022 247 V CB -0.655 31.191 31.823 0.038 0.000 0.640 247 V HN 0.464 nan 8.190 nan 0.000 0.445 248 E N -0.529 119.695 120.200 0.039 0.000 2.113 248 E HA -0.315 4.037 4.350 0.003 0.000 0.210 248 E C 2.097 178.718 176.600 0.036 0.000 1.040 248 E CA 2.067 58.485 56.400 0.031 0.000 0.847 248 E CB -0.350 29.364 29.700 0.023 0.000 0.755 248 E HN 0.537 nan 8.360 nan 0.000 0.459 249 T N -1.677 112.905 114.554 0.047 0.000 3.252 249 T HA 0.161 4.513 4.350 0.003 0.000 0.250 249 T C 0.970 175.714 174.700 0.073 0.000 1.123 249 T CA 0.825 62.955 62.100 0.050 0.000 1.006 249 T CB -0.182 68.711 68.868 0.041 0.000 0.992 249 T HN 0.494 nan 8.240 nan 0.000 0.547 250 G N 0.876 109.720 108.800 0.073 0.000 2.299 250 G HA2 -0.238 3.724 3.960 0.003 0.000 0.237 250 G HA3 -0.238 3.724 3.960 0.003 0.000 0.237 250 G C 0.082 175.034 174.900 0.086 0.000 1.027 250 G CA -0.041 45.098 45.100 0.065 0.000 0.619 250 G HN 0.564 nan 8.290 nan 0.000 0.513 251 F N 1.784 121.729 119.950 -0.009 0.000 2.572 251 F HA 0.497 5.026 4.527 0.003 0.000 0.370 251 F C 0.472 176.266 175.800 -0.011 0.000 1.103 251 F CA 0.340 58.332 58.000 -0.013 0.000 1.286 251 F CB 1.266 40.254 39.000 -0.019 0.000 1.105 251 F HN 0.505 nan 8.300 nan 0.000 0.583 252 V N 8.629 127.955 119.914 -0.980 0.000 2.569 252 V HA 0.541 4.663 4.120 0.003 0.000 0.301 252 V C -2.467 173.010 176.094 -1.028 0.000 1.044 252 V CA -1.823 60.032 62.300 -0.743 0.000 0.874 252 V CB 1.639 33.264 31.823 -0.329 0.000 1.002 252 V HN 0.769 nan 8.190 nan 0.000 0.424 253 P HA 0.373 nan 4.420 nan 0.000 0.276 253 P C 0.142 177.324 177.300 -0.197 0.000 1.252 253 P CA -0.090 62.780 63.100 -0.384 0.000 0.802 253 P CB 1.051 32.707 31.700 -0.073 0.000 1.035 254 D N -0.610 119.718 120.400 -0.120 0.000 2.103 254 D HA -0.010 4.632 4.640 0.003 0.000 0.199 254 D C 0.440 176.770 176.300 0.049 0.000 0.978 254 D CA 1.412 55.384 54.000 -0.046 0.000 0.829 254 D CB 0.165 40.832 40.800 -0.223 0.000 0.981 254 D HN 0.107 nan 8.370 nan 0.000 0.464 255 V N 1.067 120.983 119.914 0.002 0.000 2.715 255 V HA 0.466 4.589 4.120 0.003 0.000 0.310 255 V C -0.577 175.532 176.094 0.024 0.000 1.054 255 V CA -0.896 61.463 62.300 0.098 0.000 0.928 255 V CB 2.530 34.447 31.823 0.156 0.000 1.007 255 V HN 0.041 nan 8.190 nan 0.000 0.437 256 L N 4.219 125.424 121.223 -0.031 0.000 2.596 256 L HA 0.761 5.103 4.340 0.003 0.000 0.265 256 L C -0.145 176.524 176.870 -0.335 0.000 0.962 256 L CA 0.363 55.123 54.840 -0.134 0.000 0.891 256 L CB 1.860 43.842 42.059 -0.127 0.000 1.248 256 L HN 0.877 nan 8.230 nan 0.000 0.410 257 T N 0.563 114.924 114.554 -0.322 0.000 2.678 257 T HA 0.824 5.176 4.350 0.003 0.000 0.260 257 T C -1.111 173.510 174.700 -0.132 0.000 0.932 257 T CA -0.625 61.237 62.100 -0.397 0.000 1.043 257 T CB 1.823 70.403 68.868 -0.480 0.000 1.413 257 T HN 0.604 nan 8.240 nan 0.000 0.568 258 D N -1.253 119.121 120.400 -0.044 0.000 2.736 258 D HA 0.324 4.967 4.640 0.003 0.000 0.223 258 D C -1.130 175.202 176.300 0.054 0.000 1.231 258 D CA -0.515 53.513 54.000 0.048 0.000 0.818 258 D CB 1.810 42.652 40.800 0.070 0.000 1.587 258 D HN 0.527 nan 8.370 nan 0.000 0.463 259 Q N 1.520 121.345 119.800 0.042 0.000 2.144 259 Q HA 0.216 4.558 4.340 0.003 0.000 0.305 259 Q C -0.245 175.795 176.000 0.066 0.000 0.876 259 Q CA -0.403 55.407 55.803 0.013 0.000 1.130 259 Q CB 1.095 29.763 28.738 -0.116 0.000 1.267 259 Q HN 0.682 nan 8.270 nan 0.000 0.433 260 T N -1.491 113.148 114.554 0.141 0.000 2.748 260 T HA 0.069 4.421 4.350 0.003 0.000 0.304 260 T C 0.974 175.826 174.700 0.253 0.000 1.041 260 T CA -0.435 61.768 62.100 0.173 0.000 1.033 260 T CB 0.936 69.957 68.868 0.254 0.000 0.995 260 T HN 0.180 nan 8.240 nan 0.000 0.536 261 S N -0.044 115.816 115.700 0.268 0.000 4.069 261 S HA 0.431 4.903 4.470 0.003 0.000 0.192 261 S C 1.417 176.230 174.600 0.354 0.000 1.441 261 S CA -0.480 57.939 58.200 0.364 0.000 0.994 261 S CB -0.559 62.774 63.200 0.222 0.000 1.456 261 S HN 0.916 nan 8.310 nan 0.000 0.458 262 A N 2.314 125.380 122.820 0.411 0.000 2.066 262 A HA -0.093 4.229 4.320 0.003 0.000 0.218 262 A C 2.012 179.684 177.584 0.146 0.000 1.157 262 A CA 0.968 53.141 52.037 0.227 0.000 0.670 262 A CB -0.820 18.244 19.000 0.106 0.000 0.804 262 A HN 0.929 nan 8.150 nan 0.000 0.453 263 H N -1.237 117.893 119.070 0.100 0.000 2.545 263 H HA 0.009 4.567 4.556 0.004 0.000 0.282 263 H C -0.709 174.671 175.328 0.087 0.000 1.020 263 H CA 1.222 57.321 56.048 0.085 0.000 1.243 263 H CB -0.117 29.700 29.762 0.091 0.000 1.377 263 H HN 0.377 nan 8.280 nan 0.000 0.581 264 D N 1.404 121.517 120.400 -0.479 0.000 2.363 264 D HA 0.166 4.808 4.640 0.003 0.000 0.258 264 D C -2.289 173.975 176.300 -0.060 0.000 1.259 264 D CA -2.205 51.606 54.000 -0.315 0.000 0.921 264 D CB 1.419 41.925 40.800 -0.491 0.000 1.201 264 D HN 0.058 nan 8.370 nan 0.000 0.524 265 P HA 0.077 nan 4.420 nan 0.000 0.253 265 P C 0.841 178.313 177.300 0.287 0.000 1.281 265 P CA 0.041 63.224 63.100 0.138 0.000 0.792 265 P CB 0.641 32.377 31.700 0.060 0.000 1.193 266 L N -0.827 120.496 121.223 0.167 0.000 2.614 266 L HA 0.373 4.715 4.340 0.003 0.000 0.185 266 L C 1.607 178.384 176.870 -0.155 0.000 1.098 266 L CA 0.531 55.392 54.840 0.036 0.000 0.852 266 L CB -0.025 42.017 42.059 -0.029 0.000 1.213 266 L HN -0.279 nan 8.230 nan 0.000 0.491 267 N N -0.134 118.517 118.700 -0.082 0.000 2.353 267 N HA 0.122 4.864 4.740 0.003 0.000 0.185 267 N C 1.006 176.506 175.510 -0.017 0.000 1.098 267 N CA 0.885 53.883 53.050 -0.087 0.000 0.872 267 N CB 0.991 39.437 38.487 -0.069 0.000 0.970 267 N HN 0.534 nan 8.380 nan 0.000 0.467 268 G N -0.653 108.167 108.800 0.033 0.000 2.710 268 G HA2 -0.019 3.943 3.960 0.003 0.000 0.215 268 G HA3 -0.019 3.943 3.960 0.003 0.000 0.215 268 G C -0.230 174.759 174.900 0.147 0.000 1.345 268 G CA -0.144 44.992 45.100 0.059 0.000 0.812 268 G HN 0.216 nan 8.290 nan 0.000 0.606 269 Y N 2.240 122.597 120.300 0.095 0.000 2.496 269 Y HA 0.293 4.845 4.550 0.003 0.000 0.334 269 Y C 0.233 176.220 175.900 0.146 0.000 1.080 269 Y CA -0.843 57.322 58.100 0.108 0.000 1.355 269 Y CB 0.375 38.885 38.460 0.084 0.000 1.193 269 Y HN -0.052 nan 8.280 nan 0.000 0.523 270 I N 9.538 130.057 120.570 -0.085 0.000 2.452 270 I HA 0.122 4.294 4.170 0.003 0.000 0.287 270 I C -2.091 174.016 176.117 -0.017 0.000 1.079 270 I CA -2.614 58.683 61.300 -0.005 0.000 1.387 270 I CB 0.363 38.319 38.000 -0.075 0.000 1.404 270 I HN 0.495 nan 8.210 nan 0.000 0.522 271 P HA 0.167 nan 4.420 nan 0.000 0.274 271 P C -0.356 176.942 177.300 -0.003 0.000 1.231 271 P CA -0.457 62.636 63.100 -0.012 0.000 0.790 271 P CB 0.604 32.163 31.700 -0.235 0.000 0.951 272 A N 1.851 124.691 122.820 0.032 0.000 2.520 272 A HA 0.407 4.729 4.320 0.003 0.000 0.235 272 A C 1.505 179.081 177.584 -0.013 0.000 1.065 272 A CA 0.768 52.810 52.037 0.008 0.000 0.764 272 A CB -1.501 17.512 19.000 0.021 0.000 1.002 272 A HN 0.900 nan 8.150 nan 0.000 0.502 273 G N -0.088 108.704 108.800 -0.015 0.000 2.162 273 G HA2 -0.195 3.767 3.960 0.003 0.000 0.260 273 G HA3 -0.195 3.767 3.960 0.003 0.000 0.260 273 G C -0.077 174.816 174.900 -0.011 0.000 0.976 273 G CA 0.570 45.662 45.100 -0.013 0.000 0.655 273 G HN 0.892 nan 8.290 nan 0.000 0.533 274 L N 1.449 122.665 121.223 -0.013 0.000 2.362 274 L HA 0.595 4.937 4.340 0.003 0.000 0.275 274 L C 1.237 178.108 176.870 0.002 0.000 0.998 274 L CA -0.412 54.428 54.840 0.000 0.000 0.820 274 L CB 1.970 44.033 42.059 0.006 0.000 1.270 274 L HN 0.353 nan 8.230 nan 0.000 0.415 275 T N -0.416 114.142 114.554 0.007 0.000 2.698 275 T HA 0.239 4.591 4.350 0.003 0.000 0.295 275 T C 1.360 176.069 174.700 0.015 0.000 1.007 275 T CA -0.489 61.613 62.100 0.004 0.000 0.980 275 T CB 0.662 69.531 68.868 0.003 0.000 1.036 275 T HN 0.463 nan 8.240 nan 0.000 0.526 276 L N 0.087 121.315 121.223 0.009 0.000 2.056 276 L HA -0.035 4.307 4.340 0.003 0.000 0.207 276 L C 2.521 179.405 176.870 0.023 0.000 1.078 276 L CA 1.471 56.321 54.840 0.016 0.000 0.749 276 L CB -0.603 41.457 42.059 0.002 0.000 0.901 276 L HN 0.665 nan 8.230 nan 0.000 0.433 277 D N -0.193 120.216 120.400 0.016 0.000 2.149 277 D HA -0.131 4.511 4.640 0.003 0.000 0.201 277 D C 2.086 178.402 176.300 0.026 0.000 0.972 277 D CA 0.856 54.865 54.000 0.016 0.000 0.835 277 D CB -0.027 40.778 40.800 0.008 0.000 0.966 277 D HN 0.352 nan 8.370 nan 0.000 0.476 278 E N 0.983 121.200 120.200 0.029 0.000 2.031 278 E HA -0.143 4.209 4.350 0.003 0.000 0.193 278 E C 2.143 178.785 176.600 0.070 0.000 0.994 278 E CA 1.115 57.539 56.400 0.039 0.000 0.800 278 E CB -0.079 29.640 29.700 0.031 0.000 0.752 278 E HN 0.179 nan 8.360 nan 0.000 0.447 279 A N 1.556 124.432 122.820 0.094 0.000 1.883 279 A HA -0.189 4.133 4.320 0.003 0.000 0.217 279 A C 2.414 180.093 177.584 0.160 0.000 1.186 279 A CA 1.986 54.139 52.037 0.193 0.000 0.624 279 A CB -0.801 18.331 19.000 0.220 0.000 0.822 279 A HN 0.310 nan 8.150 nan 0.000 0.444 280 A N -0.644 122.217 122.820 0.068 0.000 1.933 280 A HA -0.167 4.155 4.320 0.003 0.000 0.218 280 A C 2.070 179.655 177.584 0.002 0.000 1.175 280 A CA 1.796 53.836 52.037 0.005 0.000 0.628 280 A CB -0.435 18.563 19.000 -0.003 0.000 0.814 280 A HN 0.587 nan 8.150 nan 0.000 0.444 281 E N -0.117 120.098 120.200 0.025 0.000 2.150 281 E HA -0.161 4.191 4.350 0.003 0.000 0.193 281 E C 1.803 178.423 176.600 0.034 0.000 0.985 281 E CA 1.266 57.679 56.400 0.021 0.000 0.814 281 E CB -0.197 29.517 29.700 0.024 0.000 0.752 281 E HN 0.465 nan 8.360 nan 0.000 0.466 282 L N 1.082 122.348 121.223 0.071 0.000 2.179 282 L HA 0.021 4.363 4.340 0.003 0.000 0.208 282 L C 2.620 179.537 176.870 0.078 0.000 1.096 282 L CA 1.345 56.250 54.840 0.107 0.000 0.779 282 L CB -0.374 41.797 42.059 0.186 0.000 0.922 282 L HN -0.016 nan 8.230 nan 0.000 0.443 283 R N -0.628 119.861 120.500 -0.018 0.000 2.090 283 R HA -0.037 4.305 4.340 0.003 0.000 0.228 283 R C 2.146 178.372 176.300 -0.125 0.000 1.110 283 R CA 1.229 57.195 56.100 -0.223 0.000 0.973 283 R CB -0.274 29.776 30.300 -0.416 0.000 0.869 283 R HN 0.432 nan 8.270 nan 0.000 0.440 284 A N 0.726 123.504 122.820 -0.069 0.000 1.929 284 A HA -0.120 4.202 4.320 0.003 0.000 0.216 284 A C 2.156 179.727 177.584 -0.021 0.000 1.176 284 A CA 1.251 53.262 52.037 -0.044 0.000 0.628 284 A CB -0.419 18.564 19.000 -0.029 0.000 0.816 284 A HN 0.371 nan 8.150 nan 0.000 0.444 285 R N -0.948 119.549 120.500 -0.005 0.000 2.048 285 R HA -0.045 4.297 4.340 0.003 0.000 0.224 285 R C -0.304 176.006 176.300 0.018 0.000 1.163 285 R CA 1.446 57.551 56.100 0.009 0.000 0.956 285 R CB 0.018 30.329 30.300 0.019 0.000 0.849 285 R HN 0.312 nan 8.270 nan 0.000 0.435 286 D N 0.205 120.626 120.400 0.036 0.000 2.607 286 D HA 0.198 4.841 4.640 0.003 0.000 0.318 286 D C -1.977 174.374 176.300 0.084 0.000 1.212 286 D CA -2.201 51.830 54.000 0.053 0.000 0.861 286 D CB 1.407 42.243 40.800 0.059 0.000 1.064 286 D HN 0.082 nan 8.370 nan 0.000 0.500 287 P HA -0.155 nan 4.420 nan 0.000 0.220 287 P C 1.320 178.688 177.300 0.112 0.000 1.148 287 P CA 0.655 63.800 63.100 0.075 0.000 0.803 287 P CB 0.537 32.241 31.700 0.007 0.000 0.782 288 K N 0.303 120.750 120.400 0.077 0.000 1.991 288 K HA -0.134 4.188 4.320 0.003 0.000 0.212 288 K C 1.971 178.619 176.600 0.080 0.000 1.049 288 K CA 1.324 57.651 56.287 0.067 0.000 0.932 288 K CB -0.821 31.706 32.500 0.046 0.000 0.717 288 K HN 0.267 nan 8.250 nan 0.000 0.441 289 Q N -0.451 119.397 119.800 0.080 0.000 2.472 289 Q HA -0.067 4.275 4.340 0.003 0.000 0.208 289 Q C 1.766 177.818 176.000 0.086 0.000 0.958 289 Q CA 0.544 56.386 55.803 0.064 0.000 0.932 289 Q CB -0.215 28.552 28.738 0.048 0.000 1.007 289 Q HN 0.409 nan 8.270 nan 0.000 0.508 290 Y N 1.184 121.495 120.300 0.020 0.000 2.138 290 Y HA -0.083 4.469 4.550 0.003 0.000 0.286 290 Y C 2.040 177.957 175.900 0.029 0.000 1.115 290 Y CA 1.111 59.226 58.100 0.026 0.000 1.105 290 Y CB -0.239 38.235 38.460 0.025 0.000 1.004 290 Y HN -0.067 nan 8.280 nan 0.000 0.494 291 I N 0.527 121.274 120.570 0.294 0.000 2.194 291 I HA -0.407 3.765 4.170 0.003 0.000 0.246 291 I C 2.624 178.763 176.117 0.036 0.000 1.093 291 I CA 1.350 62.755 61.300 0.174 0.000 1.355 291 I CB -0.879 37.205 38.000 0.140 0.000 1.046 291 I HN 0.398 nan 8.210 nan 0.000 0.413 292 A N 1.047 123.882 122.820 0.024 0.000 1.851 292 A HA -0.228 4.094 4.320 0.003 0.000 0.216 292 A C 2.422 179.981 177.584 -0.042 0.000 1.195 292 A CA 1.711 53.746 52.037 -0.004 0.000 0.622 292 A CB -0.669 18.336 19.000 0.008 0.000 0.831 292 A HN 0.310 nan 8.150 nan 0.000 0.444 293 R N -0.608 119.846 120.500 -0.076 0.000 2.083 293 R HA -0.137 4.205 4.340 0.003 0.000 0.237 293 R C 2.510 178.727 176.300 -0.138 0.000 1.137 293 R CA 1.304 57.338 56.100 -0.111 0.000 0.951 293 R CB -0.572 29.637 30.300 -0.153 0.000 0.851 293 R HN 0.537 nan 8.270 nan 0.000 0.434 294 A N 1.608 124.299 122.820 -0.215 0.000 1.883 294 A HA -0.227 4.095 4.320 0.003 0.000 0.217 294 A C 1.965 179.463 177.584 -0.143 0.000 1.186 294 A CA 1.634 53.584 52.037 -0.145 0.000 0.624 294 A CB -0.332 18.610 19.000 -0.096 0.000 0.822 294 A HN 0.237 nan 8.150 nan 0.000 0.444 295 K N -1.189 119.149 120.400 -0.103 0.000 2.097 295 K HA -0.160 4.162 4.320 0.003 0.000 0.205 295 K C 2.356 178.904 176.600 -0.086 0.000 1.050 295 K CA 1.459 57.685 56.287 -0.102 0.000 0.938 295 K CB -0.101 32.369 32.500 -0.049 0.000 0.718 295 K HN 0.524 nan 8.250 nan 0.000 0.442 296 Q N 0.795 120.559 119.800 -0.060 0.000 2.084 296 Q HA -0.093 4.249 4.340 0.003 0.000 0.202 296 Q C 1.861 177.846 176.000 -0.026 0.000 0.978 296 Q CA 1.882 57.664 55.803 -0.035 0.000 0.844 296 Q CB 0.036 28.759 28.738 -0.026 0.000 0.898 296 Q HN 0.116 nan 8.270 nan 0.000 0.426 297 S N -0.138 115.547 115.700 -0.026 0.000 2.368 297 S HA -0.064 4.408 4.470 0.003 0.000 0.224 297 S C 1.825 176.435 174.600 0.017 0.000 1.029 297 S CA 1.121 59.344 58.200 0.038 0.000 0.988 297 S CB -0.283 63.001 63.200 0.139 0.000 0.838 297 S HN 0.394 nan 8.310 nan 0.000 0.462 298 I N 1.886 122.342 120.570 -0.190 0.000 2.335 298 I HA -0.271 3.901 4.170 0.003 0.000 0.251 298 I C 2.621 178.703 176.117 -0.058 0.000 1.129 298 I CA 1.053 62.206 61.300 -0.244 0.000 1.402 298 I CB -0.441 37.301 38.000 -0.430 0.000 1.069 298 I HN 0.273 nan 8.210 nan 0.000 0.424 299 A N 0.680 123.480 122.820 -0.034 0.000 1.858 299 A HA -0.160 4.162 4.320 0.003 0.000 0.216 299 A C 2.560 180.173 177.584 0.049 0.000 1.190 299 A CA 1.855 53.893 52.037 0.002 0.000 0.617 299 A CB -0.900 18.099 19.000 -0.001 0.000 0.827 299 A HN 0.417 nan 8.150 nan 0.000 0.443 300 A N -1.250 121.608 122.820 0.063 0.000 1.933 300 A HA -0.182 4.141 4.320 0.003 0.000 0.218 300 A C 1.986 179.650 177.584 0.135 0.000 1.175 300 A CA 1.856 53.941 52.037 0.079 0.000 0.628 300 A CB -1.008 18.028 19.000 0.060 0.000 0.814 300 A HN 0.822 nan 8.150 nan 0.000 0.444 301 H N -0.647 118.447 119.070 0.040 0.000 2.265 301 H HA -0.150 4.408 4.556 0.003 0.000 0.295 301 H C 1.985 177.342 175.328 0.048 0.000 1.084 301 H CA 1.833 57.916 56.048 0.058 0.000 1.261 301 H CB 0.048 29.866 29.762 0.094 0.000 1.360 301 H HN 0.209 nan 8.280 nan 0.000 0.487 302 V N 1.060 121.059 119.914 0.143 0.000 2.343 302 V HA -0.235 3.887 4.120 0.003 0.000 0.247 302 V C 2.522 178.694 176.094 0.131 0.000 1.051 302 V CA 1.950 64.312 62.300 0.103 0.000 1.036 302 V CB -0.489 31.369 31.823 0.059 0.000 0.654 302 V HN 0.427 nan 8.190 nan 0.000 0.451 303 R N 0.163 120.725 120.500 0.103 0.000 2.105 303 R HA -0.033 4.309 4.340 0.003 0.000 0.239 303 R C 1.396 177.745 176.300 0.082 0.000 1.135 303 R CA 1.058 57.209 56.100 0.087 0.000 0.967 303 R CB -0.434 29.905 30.300 0.065 0.000 0.861 303 R HN 0.547 nan 8.270 nan 0.000 0.442 310 K N 0.598 121.014 120.400 0.027 0.000 2.288 310 K HA -0.075 4.247 4.320 0.003 0.000 0.201 310 K C 1.520 178.126 176.600 0.010 0.000 1.048 310 K CA 1.188 57.490 56.287 0.026 0.000 0.956 310 K CB 0.172 32.690 32.500 0.030 0.000 0.746 310 K HN 0.074 nan 8.250 nan 0.000 0.461 311 Q N 0.029 119.825 119.800 -0.007 0.000 2.482 311 Q HA -0.024 4.318 4.340 0.003 0.000 0.209 311 Q C 0.626 176.612 176.000 -0.024 0.000 0.961 311 Q CA 0.905 56.695 55.803 -0.021 0.000 0.945 311 Q CB 0.302 29.014 28.738 -0.044 0.000 1.012 311 Q HN 0.433 nan 8.270 nan 0.000 0.515 312 G N -1.755 107.039 108.800 -0.011 0.000 2.192 312 G HA2 -0.173 3.790 3.960 0.003 0.000 0.193 312 G HA3 -0.173 3.790 3.960 0.003 0.000 0.193 312 G C 0.083 174.983 174.900 0.000 0.000 0.999 312 G CA -0.202 44.898 45.100 0.000 0.000 0.659 312 G HN 0.623 nan 8.290 nan 0.000 0.503 313 A N 0.366 123.175 122.820 -0.018 0.000 2.477 313 A HA 0.605 4.927 4.320 0.003 0.000 0.246 313 A C 0.836 178.426 177.584 0.010 0.000 1.078 313 A CA 0.383 52.413 52.037 -0.012 0.000 0.770 313 A CB 0.649 19.616 19.000 -0.056 0.000 1.011 313 A HN 1.209 nan 8.150 nan 0.000 0.494 314 V N 3.141 123.073 119.914 0.031 0.000 2.446 314 V HA 0.399 4.521 4.120 0.003 0.000 0.276 314 V C 0.857 177.032 176.094 0.135 0.000 1.030 314 V CA 0.744 63.046 62.300 0.004 0.000 1.033 314 V CB 0.354 32.081 31.823 -0.160 0.000 0.993 314 V HN 0.999 nan 8.190 nan 0.000 0.477 315 T N 5.973 120.622 114.554 0.160 0.000 2.921 315 T HA 0.777 5.129 4.350 0.003 0.000 0.297 315 T C -0.983 173.837 174.700 0.200 0.000 1.013 315 T CA -0.548 61.567 62.100 0.025 0.000 0.990 315 T CB 0.984 69.701 68.868 -0.251 0.000 1.023 315 T HN 0.487 nan 8.240 nan 0.000 0.447 316 F N 1.391 121.355 119.950 0.024 0.000 2.629 316 F HA 0.788 5.317 4.527 0.004 0.000 0.316 316 F C -0.581 175.386 175.800 0.278 0.000 1.081 316 F CA -1.637 56.517 58.000 0.257 0.000 0.954 316 F CB 0.597 39.790 39.000 0.322 0.000 1.337 316 F HN 0.556 nan 8.300 nan 0.000 0.474 317 D N -0.113 120.636 120.400 0.580 0.000 2.255 317 D HA 0.187 4.829 4.640 0.003 0.000 0.249 317 D C -1.164 175.381 176.300 0.409 0.000 1.078 317 D CA -0.081 54.176 54.000 0.429 0.000 0.896 317 D CB 0.732 41.743 40.800 0.351 0.000 1.194 317 D HN 0.614 nan 8.370 nan 0.000 0.429 318 Y N 2.504 122.923 120.300 0.198 0.000 2.722 318 Y HA 0.361 4.913 4.550 0.003 0.000 0.314 318 Y C 1.073 177.050 175.900 0.129 0.000 1.008 318 Y CA -0.082 58.060 58.100 0.070 0.000 1.294 318 Y CB 0.479 38.834 38.460 -0.174 0.000 1.231 318 Y HN 0.744 nan 8.280 nan 0.000 0.558 319 G N 1.341 110.404 108.800 0.439 0.000 2.148 319 G HA2 -0.373 3.589 3.960 0.003 0.000 0.254 319 G HA3 -0.373 3.589 3.960 0.003 0.000 0.254 319 G C 0.761 175.786 174.900 0.208 0.000 0.981 319 G CA 0.571 45.889 45.100 0.364 0.000 0.670 319 G HN 0.555 nan 8.290 nan 0.000 0.528 320 N N 0.800 119.608 118.700 0.180 0.000 2.295 320 N HA 0.061 4.803 4.740 0.003 0.000 0.221 320 N C 0.664 176.272 175.510 0.165 0.000 1.129 320 N CA 0.212 53.346 53.050 0.139 0.000 0.836 320 N CB -0.504 38.077 38.487 0.156 0.000 1.040 320 N HN 0.575 nan 8.380 nan 0.000 0.494 321 N N 0.054 118.840 118.700 0.145 0.000 2.725 321 N HA -0.206 4.536 4.740 0.003 0.000 0.249 321 N C 0.142 175.686 175.510 0.055 0.000 1.103 321 N CA 0.417 53.539 53.050 0.120 0.000 0.707 321 N CB -0.987 37.592 38.487 0.155 0.000 1.043 321 N HN 0.526 nan 8.380 nan 0.000 0.553 322 I N -0.110 120.470 120.570 0.016 0.000 2.716 322 I HA -0.086 4.086 4.170 0.003 0.000 0.259 322 I C 2.183 178.212 176.117 -0.148 0.000 1.172 322 I CA 0.630 61.897 61.300 -0.054 0.000 1.478 322 I CB 0.099 38.066 38.000 -0.055 0.000 1.104 322 I HN 0.134 nan 8.210 nan 0.000 0.439 323 R N 0.221 120.544 120.500 -0.295 0.000 2.075 323 R HA -0.195 4.147 4.340 0.003 0.000 0.232 323 R C 2.172 178.254 176.300 -0.362 0.000 1.126 323 R CA 1.314 57.030 56.100 -0.639 0.000 0.963 323 R CB -0.527 28.789 30.300 -1.640 0.000 0.858 323 R HN 0.272 nan 8.270 nan 0.000 0.435 324 Q N 0.317 120.066 119.800 -0.086 0.000 2.061 324 Q HA -0.111 4.232 4.340 0.003 0.000 0.204 324 Q C 1.888 177.928 176.000 0.067 0.000 0.984 324 Q CA 1.825 57.722 55.803 0.158 0.000 0.846 324 Q CB -0.223 28.624 28.738 0.182 0.000 0.902 324 Q HN 0.168 nan 8.270 nan 0.000 0.421 325 V N 0.507 120.426 119.914 0.008 0.000 2.490 325 V HA -0.248 3.874 4.120 0.003 0.000 0.250 325 V C 2.172 178.246 176.094 -0.034 0.000 1.061 325 V CA 1.725 64.015 62.300 -0.016 0.000 1.064 325 V CB -1.105 30.688 31.823 -0.050 0.000 0.670 325 V HN 0.513 nan 8.190 nan 0.000 0.461 326 A N -0.484 122.301 122.820 -0.058 0.000 1.898 326 A HA -0.164 4.158 4.320 0.003 0.000 0.214 326 A C 2.317 179.898 177.584 -0.006 0.000 1.183 326 A CA 1.754 53.762 52.037 -0.048 0.000 0.622 326 A CB -0.373 18.583 19.000 -0.073 0.000 0.824 326 A HN 0.479 nan 8.150 nan 0.000 0.444 327 K N -0.214 120.201 120.400 0.026 0.000 2.002 327 K HA -0.202 4.120 4.320 0.003 0.000 0.209 327 K C 1.342 177.980 176.600 0.063 0.000 1.048 327 K CA 1.786 58.125 56.287 0.087 0.000 0.930 327 K CB -0.236 32.399 32.500 0.225 0.000 0.714 327 K HN 0.322 nan 8.250 nan 0.000 0.438 328 D N 0.376 120.813 120.400 0.060 0.000 2.221 328 D HA -0.166 4.476 4.640 0.003 0.000 0.204 328 D C 1.593 177.907 176.300 0.023 0.000 0.982 328 D CA 1.087 55.112 54.000 0.041 0.000 0.857 328 D CB -0.026 40.798 40.800 0.041 0.000 0.934 328 D HN 0.303 nan 8.370 nan 0.000 0.475 329 E N -0.410 119.797 120.200 0.012 0.000 2.371 329 E HA 0.123 4.475 4.350 0.003 0.000 0.194 329 E C 0.749 177.355 176.600 0.011 0.000 1.012 329 E CA 0.657 57.059 56.400 0.004 0.000 0.860 329 E CB 0.187 29.880 29.700 -0.012 0.000 0.811 329 E HN 0.188 nan 8.360 nan 0.000 0.502 330 G N -0.254 108.557 108.800 0.019 0.000 2.462 330 G HA2 -0.125 3.837 3.960 0.003 0.000 0.124 330 G HA3 -0.125 3.837 3.960 0.003 0.000 0.124 330 G C -0.791 174.124 174.900 0.025 0.000 1.062 330 G CA -0.058 45.055 45.100 0.022 0.000 0.764 330 G HN 0.381 nan 8.290 nan 0.000 0.485 331 V N 1.495 121.427 119.914 0.030 0.000 2.385 331 V HA 0.486 4.608 4.120 0.003 0.000 0.277 331 V C 1.157 177.281 176.094 0.051 0.000 1.012 331 V CA 0.176 62.497 62.300 0.035 0.000 0.832 331 V CB 1.000 32.840 31.823 0.029 0.000 1.028 331 V HN 0.430 nan 8.190 nan 0.000 0.436 332 D N 3.702 124.134 120.400 0.054 0.000 2.178 332 D HA -0.210 4.432 4.640 0.003 0.000 0.201 332 D C 1.070 177.422 176.300 0.086 0.000 0.980 332 D CA 1.614 55.656 54.000 0.070 0.000 0.842 332 D CB -0.069 40.758 40.800 0.045 0.000 0.948 332 D HN 0.721 nan 8.370 nan 0.000 0.472 333 D N 1.619 122.058 120.400 0.064 0.000 2.309 333 D HA -0.093 4.549 4.640 0.003 0.000 0.212 333 D C 1.979 178.302 176.300 0.039 0.000 0.968 333 D CA 1.068 55.105 54.000 0.062 0.000 0.882 333 D CB -0.520 40.315 40.800 0.058 0.000 0.918 333 D HN 0.347 nan 8.370 nan 0.000 0.503 334 A N 1.197 124.021 122.820 0.006 0.000 1.944 334 A HA -0.272 4.050 4.320 0.003 0.000 0.222 334 A C 1.637 178.939 177.584 -0.469 0.000 1.237 334 A CA 1.548 53.471 52.037 -0.189 0.000 0.668 334 A CB -1.375 17.490 19.000 -0.226 0.000 0.830 334 A HN 0.295 nan 8.150 nan 0.000 0.471 335 F N 0.765 120.563 119.950 -0.253 0.000 2.693 335 F HA 0.111 4.640 4.527 0.003 0.000 0.303 335 F C 2.080 177.742 175.800 -0.231 0.000 1.143 335 F CA 0.496 58.311 58.000 -0.307 0.000 1.389 335 F CB -0.345 38.550 39.000 -0.174 0.000 1.060 335 F HN 0.099 nan 8.300 nan 0.000 0.535 336 S N 0.302 115.972 115.700 -0.051 0.000 2.402 336 S HA -0.166 4.306 4.470 0.003 0.000 0.233 336 S C 0.510 175.178 174.600 0.114 0.000 1.030 336 S CA 0.917 59.149 58.200 0.053 0.000 1.003 336 S CB -0.719 62.552 63.200 0.118 0.000 0.813 336 S HN 0.440 nan 8.310 nan 0.000 0.477 337 F N 1.222 121.214 119.950 0.069 0.000 2.458 337 F HA 0.807 5.336 4.527 0.003 0.000 0.330 337 F C -2.904 172.959 175.800 0.104 0.000 1.082 337 F CA -3.363 54.689 58.000 0.086 0.000 0.995 337 F CB 0.567 39.618 39.000 0.086 0.000 1.170 337 F HN -0.219 nan 8.300 nan 0.000 0.478 338 P HA 0.366 nan 4.420 nan 0.000 0.283 338 P C -0.429 177.030 177.300 0.265 0.000 1.278 338 P CA -0.341 62.864 63.100 0.175 0.000 0.834 338 P CB 1.414 33.169 31.700 0.090 0.000 1.150 339 G N -0.187 108.719 108.800 0.176 0.000 2.503 339 G HA2 0.236 4.198 3.960 0.003 0.000 0.257 339 G HA3 0.236 4.198 3.960 0.003 0.000 0.257 339 G C 0.625 175.624 174.900 0.166 0.000 1.214 339 G CA -0.595 44.638 45.100 0.221 0.000 0.839 339 G HN 0.514 nan 8.290 nan 0.000 0.559 340 F N 1.738 121.741 119.950 0.088 0.000 2.216 340 F HA -0.097 4.432 4.527 0.003 0.000 0.300 340 F C 2.103 177.819 175.800 -0.139 0.000 1.085 340 F CA 1.373 59.337 58.000 -0.059 0.000 1.326 340 F CB -0.831 37.979 39.000 -0.316 0.000 1.027 340 F HN 0.295 nan 8.300 nan 0.000 0.497 341 V N 2.352 121.677 119.914 -0.982 0.000 2.239 341 V HA -0.036 4.086 4.120 0.003 0.000 0.242 341 V C -0.201 175.658 176.094 -0.392 0.000 1.038 341 V CA 1.746 63.579 62.300 -0.777 0.000 1.002 341 V CB -1.629 29.759 31.823 -0.725 0.000 0.641 341 V HN 0.216 nan 8.190 nan 0.000 0.449 342 P HA -0.158 nan 4.420 nan 0.000 0.216 342 P C 1.785 178.916 177.300 -0.280 0.000 1.153 342 P CA 2.699 65.686 63.100 -0.189 0.000 0.858 342 P CB -0.348 31.296 31.700 -0.094 0.000 0.789 343 A N -1.120 121.464 122.820 -0.393 0.000 1.855 343 A HA -0.152 4.170 4.320 0.003 0.000 0.215 343 A C 1.936 178.945 177.584 -0.959 0.000 1.191 343 A CA 1.561 53.145 52.037 -0.755 0.000 0.613 343 A CB -1.400 16.982 19.000 -1.030 0.000 0.829 343 A HN 0.220 nan 8.150 nan 0.000 0.442 344 Y N -2.262 117.853 120.300 -0.308 0.000 2.652 344 Y HA 0.241 4.793 4.550 0.003 0.000 0.275 344 Y C 2.060 177.737 175.900 -0.372 0.000 1.133 344 Y CA -0.410 57.488 58.100 -0.337 0.000 1.246 344 Y CB 0.354 38.569 38.460 -0.409 0.000 1.334 344 Y HN 0.088 nan 8.280 nan 0.000 0.493 345 I N 0.519 120.899 120.570 -0.317 0.000 2.339 345 I HA -0.111 4.061 4.170 0.003 0.000 0.245 345 I C 2.340 178.103 176.117 -0.591 0.000 1.096 345 I CA 1.125 62.132 61.300 -0.488 0.000 1.408 345 I CB -1.137 36.563 38.000 -0.501 0.000 1.092 345 I HN 0.151 nan 8.210 nan 0.000 0.423 346 R N 1.389 121.639 120.500 -0.416 0.000 2.119 346 R HA -0.189 4.153 4.340 0.003 0.000 0.246 346 R C -0.534 175.542 176.300 -0.372 0.000 1.146 346 R CA 2.234 58.150 56.100 -0.306 0.000 0.962 346 R CB -1.164 28.982 30.300 -0.256 0.000 0.863 346 R HN 0.230 nan 8.270 nan 0.000 0.442 347 P HA -0.121 nan 4.420 nan 0.000 0.218 347 P C 0.857 178.041 177.300 -0.194 0.000 1.149 347 P CA 1.173 64.127 63.100 -0.243 0.000 0.817 347 P CB -0.007 31.579 31.700 -0.190 0.000 0.785 348 L N -2.695 118.400 121.223 -0.212 0.000 2.093 348 L HA -0.121 4.221 4.340 0.003 0.000 0.208 348 L C 2.223 179.090 176.870 -0.004 0.000 1.085 348 L CA 1.223 56.006 54.840 -0.095 0.000 0.755 348 L CB -0.997 41.011 42.059 -0.085 0.000 0.904 348 L HN -0.081 nan 8.230 nan 0.000 0.435 349 F N -0.153 119.722 119.950 -0.125 0.000 2.171 349 F HA -0.189 4.340 4.527 0.004 0.000 0.300 349 F C 2.682 178.204 175.800 -0.465 0.000 1.090 349 F CA 0.400 58.221 58.000 -0.298 0.000 1.293 349 F CB -1.493 37.211 39.000 -0.494 0.000 1.013 349 F HN 0.133 nan 8.300 nan 0.000 0.486 350 C N 0.213 119.311 119.300 -0.337 0.000 2.411 350 C HA -0.182 4.280 4.460 0.003 0.000 0.279 350 C C 2.149 177.091 174.990 -0.081 0.000 1.288 350 C CA 1.064 59.938 59.018 -0.241 0.000 1.764 350 C CB -1.320 26.303 27.740 -0.196 0.000 1.974 350 C HN 0.456 nan 8.230 nan 0.000 0.498 351 E N -0.191 119.988 120.200 -0.034 0.000 2.445 351 E HA 0.278 4.630 4.350 0.003 0.000 0.189 351 E C 1.576 178.218 176.600 0.070 0.000 1.069 351 E CA 0.575 56.986 56.400 0.019 0.000 0.871 351 E CB -0.100 29.620 29.700 0.032 0.000 0.991 351 E HN 0.651 nan 8.360 nan 0.000 0.481 352 G N 2.141 110.984 108.800 0.072 0.000 2.205 352 G HA2 -0.335 3.627 3.960 0.003 0.000 0.261 352 G HA3 -0.335 3.627 3.960 0.003 0.000 0.261 352 G C 0.251 175.239 174.900 0.146 0.000 0.980 352 G CA 0.058 45.231 45.100 0.122 0.000 0.632 352 G HN 0.222 nan 8.290 nan 0.000 0.533 353 K N 0.812 121.313 120.400 0.169 0.000 2.485 353 K HA 0.458 4.780 4.320 0.003 0.000 0.277 353 K C 0.664 177.358 176.600 0.156 0.000 0.990 353 K CA 0.806 57.211 56.287 0.197 0.000 0.994 353 K CB 0.800 33.476 32.500 0.294 0.000 0.906 353 K HN 0.708 nan 8.250 nan 0.000 0.488 354 G N 2.228 110.934 108.800 -0.156 0.000 2.623 354 G HA2 0.281 4.243 3.960 0.003 0.000 0.290 354 G HA3 0.281 4.243 3.960 0.003 0.000 0.290 354 G C -3.075 171.201 174.900 -1.039 0.000 1.437 354 G CA -1.040 43.625 45.100 -0.725 0.000 0.798 354 G HN 0.279 nan 8.290 nan 0.000 0.488 355 P HA 0.217 nan 4.420 nan 0.000 0.264 355 P C -1.179 176.030 177.300 -0.151 0.000 1.229 355 P CA 0.160 62.831 63.100 -0.715 0.000 0.780 355 P CB 0.453 31.937 31.700 -0.361 0.000 0.808 356 F N 5.885 125.779 119.950 -0.094 0.000 2.426 356 F HA 0.457 4.986 4.527 0.003 0.000 0.348 356 F C 0.038 175.993 175.800 0.257 0.000 1.124 356 F CA -0.846 57.211 58.000 0.095 0.000 1.008 356 F CB 1.443 40.535 39.000 0.153 0.000 1.139 356 F HN 0.184 nan 8.300 nan 0.000 0.452 357 R N 4.863 125.303 120.500 -0.099 0.000 2.803 357 R HA 0.646 4.988 4.340 0.003 0.000 0.276 357 R C -1.874 174.448 176.300 0.036 0.000 0.978 357 R CA -0.919 55.183 56.100 0.003 0.000 0.939 357 R CB 1.907 32.169 30.300 -0.063 0.000 1.179 357 R HN 0.801 nan 8.270 nan 0.000 0.472 358 W N -0.505 120.741 121.300 -0.089 0.000 3.127 358 W HA 0.668 5.330 4.660 0.004 0.000 0.330 358 W C -1.851 174.637 176.519 -0.051 0.000 1.187 358 W CA -1.070 56.209 57.345 -0.111 0.000 1.198 358 W CB 0.867 30.288 29.460 -0.066 0.000 1.408 358 W HN 0.200 nan 8.180 nan 0.000 0.529 359 V N 2.848 122.807 119.914 0.074 0.000 2.656 359 V HA 0.749 4.871 4.120 0.003 0.000 0.307 359 V C -0.023 176.070 176.094 -0.001 0.000 1.051 359 V CA -1.117 61.164 62.300 -0.030 0.000 0.893 359 V CB 1.407 33.223 31.823 -0.011 0.000 0.999 359 V HN 0.886 nan 8.190 nan 0.000 0.426 360 A N 4.525 127.299 122.820 -0.077 0.000 2.527 360 A HA 0.532 4.854 4.320 0.003 0.000 0.313 360 A C 0.919 178.461 177.584 -0.071 0.000 1.410 360 A CA -0.296 51.695 52.037 -0.077 0.000 1.060 360 A CB -0.153 18.758 19.000 -0.148 0.000 1.137 360 A HN 0.926 nan 8.150 nan 0.000 0.542 361 L N 2.332 123.536 121.223 -0.031 0.000 2.353 361 L HA -0.178 4.164 4.340 0.003 0.000 0.220 361 L C 2.661 179.546 176.870 0.024 0.000 1.133 361 L CA 1.478 56.332 54.840 0.024 0.000 0.798 361 L CB -0.382 41.721 42.059 0.074 0.000 0.922 361 L HN 0.880 nan 8.230 nan 0.000 0.445 362 S N -0.223 115.461 115.700 -0.026 0.000 2.442 362 S HA -0.074 4.398 4.470 0.003 0.000 0.236 362 S C 1.685 176.277 174.600 -0.014 0.000 1.007 362 S CA 0.635 58.830 58.200 -0.009 0.000 0.965 362 S CB -0.402 62.775 63.200 -0.039 0.000 0.773 362 S HN 0.558 nan 8.310 nan 0.000 0.504 363 G N 0.938 109.706 108.800 -0.053 0.000 2.176 363 G HA2 -0.218 3.744 3.960 0.003 0.000 0.252 363 G HA3 -0.218 3.744 3.960 0.003 0.000 0.252 363 G C -0.402 174.440 174.900 -0.096 0.000 1.024 363 G CA 0.231 45.286 45.100 -0.075 0.000 0.755 363 G HN 0.647 nan 8.290 nan 0.000 0.507 364 D N -0.177 120.150 120.400 -0.122 0.000 2.381 364 D HA 0.471 5.114 4.640 0.003 0.000 0.235 364 D C -0.503 175.665 176.300 -0.219 0.000 1.068 364 D CA -2.141 51.790 54.000 -0.114 0.000 0.832 364 D CB 1.760 42.520 40.800 -0.067 0.000 1.101 364 D HN 0.065 nan 8.370 nan 0.000 0.515 365 P HA -0.108 nan 4.420 nan 0.000 0.220 365 P C 0.927 177.864 177.300 -0.606 0.000 1.148 365 P CA 0.668 63.496 63.100 -0.452 0.000 0.803 365 P CB 0.667 32.289 31.700 -0.129 0.000 0.782 366 E N 0.125 120.176 120.200 -0.247 0.000 2.204 366 E HA -0.146 4.206 4.350 0.003 0.000 0.194 366 E C 1.494 178.073 176.600 -0.035 0.000 0.989 366 E CA 0.817 57.190 56.400 -0.045 0.000 0.824 366 E CB -0.530 29.225 29.700 0.091 0.000 0.756 366 E HN 0.252 nan 8.360 nan 0.000 0.477 367 D N 0.598 120.948 120.400 -0.083 0.000 2.116 367 D HA -0.157 4.485 4.640 0.003 0.000 0.193 367 D C 1.848 178.165 176.300 0.029 0.000 0.998 367 D CA 0.733 54.715 54.000 -0.030 0.000 0.836 367 D CB -0.081 40.681 40.800 -0.063 0.000 0.951 367 D HN 0.135 nan 8.370 nan 0.000 0.449 368 I N 0.186 120.713 120.570 -0.072 0.000 2.315 368 I HA -0.228 3.944 4.170 0.003 0.000 0.248 368 I C 2.028 178.288 176.117 0.238 0.000 1.117 368 I CA 0.988 62.337 61.300 0.082 0.000 1.404 368 I CB -1.110 36.815 38.000 -0.124 0.000 1.071 368 I HN 0.079 nan 8.210 nan 0.000 0.419 369 Y N 1.573 121.992 120.300 0.198 0.000 2.200 369 Y HA -0.165 4.388 4.550 0.004 0.000 0.290 369 Y C 2.555 178.544 175.900 0.148 0.000 1.137 369 Y CA 0.724 58.921 58.100 0.162 0.000 1.163 369 Y CB -1.154 37.377 38.460 0.117 0.000 0.988 369 Y HN 0.159 nan 8.280 nan 0.000 0.518 370 K N -0.315 120.249 120.400 0.272 0.000 2.032 370 K HA -0.165 4.157 4.320 0.003 0.000 0.209 370 K C 2.105 178.834 176.600 0.215 0.000 1.048 370 K CA 2.210 58.613 56.287 0.193 0.000 0.927 370 K CB -0.507 32.072 32.500 0.131 0.000 0.712 370 K HN 0.478 nan 8.250 nan 0.000 0.441 371 T N -0.848 113.874 114.554 0.281 0.000 3.023 371 T HA -0.073 4.279 4.350 0.003 0.000 0.266 371 T C 1.333 176.289 174.700 0.428 0.000 1.093 371 T CA 0.966 63.281 62.100 0.358 0.000 1.129 371 T CB -0.137 68.961 68.868 0.384 0.000 0.899 371 T HN -0.001 nan 8.240 nan 0.000 0.491 372 D N 1.561 122.218 120.400 0.429 0.000 2.123 372 D HA -0.104 4.538 4.640 0.003 0.000 0.196 372 D C 2.130 178.552 176.300 0.203 0.000 0.992 372 D CA 1.475 55.681 54.000 0.343 0.000 0.833 372 D CB -0.326 40.656 40.800 0.305 0.000 0.954 372 D HN 0.511 nan 8.370 nan 0.000 0.455 373 E N 0.833 121.135 120.200 0.169 0.000 2.072 373 E HA -0.136 4.217 4.350 0.003 0.000 0.191 373 E C 2.131 178.779 176.600 0.079 0.000 0.985 373 E CA 1.116 57.578 56.400 0.103 0.000 0.801 373 E CB -0.380 29.373 29.700 0.088 0.000 0.750 373 E HN 0.198 nan 8.360 nan 0.000 0.452 374 V N -0.107 119.865 119.914 0.097 0.000 2.407 374 V HA -0.194 3.928 4.120 0.003 0.000 0.248 374 V C 2.119 178.197 176.094 -0.026 0.000 1.055 374 V CA 1.670 64.001 62.300 0.051 0.000 1.049 374 V CB -0.544 31.355 31.823 0.128 0.000 0.662 374 V HN 0.236 nan 8.190 nan 0.000 0.455 375 I N -0.091 120.448 120.570 -0.052 0.000 2.264 375 I HA -0.173 3.999 4.170 0.003 0.000 0.248 375 I C 2.520 178.696 176.117 0.098 0.000 1.111 375 I CA 1.603 62.912 61.300 0.014 0.000 1.382 375 I CB -1.332 36.671 38.000 0.005 0.000 1.060 375 I HN 0.353 nan 8.210 nan 0.000 0.418 376 L N 0.320 121.582 121.223 0.066 0.000 2.027 376 L HA -0.126 4.217 4.340 0.003 0.000 0.206 376 L C 2.679 179.556 176.870 0.012 0.000 1.074 376 L CA 1.583 56.457 54.840 0.056 0.000 0.745 376 L CB -1.243 40.845 42.059 0.048 0.000 0.898 376 L HN 0.148 nan 8.230 nan 0.000 0.433 377 R N -0.308 120.180 120.500 -0.020 0.000 2.091 377 R HA -0.143 4.199 4.340 0.003 0.000 0.238 377 R C 1.505 177.729 176.300 -0.126 0.000 1.136 377 R CA 1.451 57.517 56.100 -0.056 0.000 0.959 377 R CB -0.052 30.216 30.300 -0.053 0.000 0.856 377 R HN 0.418 nan 8.270 nan 0.000 0.437 378 E N -1.989 118.068 120.200 -0.239 0.000 2.601 378 E HA 0.119 4.471 4.350 0.003 0.000 0.219 378 E C -0.443 175.682 176.600 -0.793 0.000 0.964 378 E CA -0.105 56.002 56.400 -0.487 0.000 1.050 378 E CB 0.761 30.105 29.700 -0.594 0.000 1.068 378 E HN 0.199 nan 8.360 nan 0.000 0.496 379 F N -0.081 119.837 119.950 -0.054 0.000 2.810 379 F HA 0.130 4.659 4.527 0.003 0.000 0.353 379 F C 1.573 177.374 175.800 0.001 0.000 1.227 379 F CA -0.331 57.649 58.000 -0.033 0.000 1.210 379 F CB 0.755 39.723 39.000 -0.054 0.000 1.039 379 F HN -0.053 nan 8.300 nan 0.000 0.509 380 S N -1.460 114.294 115.700 0.089 0.000 2.447 380 S HA -0.175 4.297 4.470 0.003 0.000 0.233 380 S C 1.515 176.160 174.600 0.076 0.000 1.006 380 S CA 1.143 59.389 58.200 0.078 0.000 0.957 380 S CB -0.160 63.061 63.200 0.035 0.000 0.773 380 S HN 0.275 nan 8.310 nan 0.000 0.507 381 D N 2.160 122.602 120.400 0.072 0.000 2.218 381 D HA -0.037 4.605 4.640 0.003 0.000 0.204 381 D C 0.577 176.931 176.300 0.090 0.000 0.976 381 D CA 0.799 54.841 54.000 0.069 0.000 0.853 381 D CB -0.412 40.425 40.800 0.061 0.000 0.939 381 D HN 0.377 nan 8.370 nan 0.000 0.481 382 N N 1.530 120.307 118.700 0.129 0.000 2.719 382 N HA -0.066 4.676 4.740 0.003 0.000 0.243 382 N C 0.812 176.405 175.510 0.138 0.000 1.104 382 N CA 0.046 53.172 53.050 0.126 0.000 0.981 382 N CB 0.669 39.239 38.487 0.139 0.000 1.290 382 N HN 0.016 nan 8.380 nan 0.000 0.513 383 E N 2.785 123.055 120.200 0.118 0.000 2.208 383 E HA -0.069 4.283 4.350 0.003 0.000 0.193 383 E C 0.927 177.647 176.600 0.200 0.000 0.988 383 E CA 0.511 56.991 56.400 0.134 0.000 0.828 383 E CB 0.363 30.114 29.700 0.086 0.000 0.763 383 E HN 0.428 nan 8.360 nan 0.000 0.478 384 R N 0.649 121.270 120.500 0.201 0.000 2.105 384 R HA -0.153 4.189 4.340 0.003 0.000 0.239 384 R C 2.454 179.003 176.300 0.416 0.000 1.135 384 R CA 0.701 56.993 56.100 0.320 0.000 0.967 384 R CB -1.035 29.390 30.300 0.208 0.000 0.861 384 R HN 0.251 nan 8.270 nan 0.000 0.442 385 L N 0.464 121.862 121.223 0.292 0.000 2.046 385 L HA -0.144 4.198 4.340 0.003 0.000 0.208 385 L C 2.115 179.163 176.870 0.296 0.000 1.077 385 L CA 1.726 56.739 54.840 0.288 0.000 0.747 385 L CB -0.655 41.514 42.059 0.184 0.000 0.896 385 L HN 0.080 nan 8.230 nan 0.000 0.432 386 C N -1.007 118.437 119.300 0.239 0.000 2.457 386 C HA -0.078 4.384 4.460 0.003 0.000 0.278 386 C C 2.631 177.726 174.990 0.176 0.000 1.309 386 C CA 0.631 59.759 59.018 0.183 0.000 1.735 386 C CB -1.497 26.334 27.740 0.152 0.000 1.992 386 C HN 0.735 nan 8.230 nan 0.000 0.493 387 H N -0.045 119.107 119.070 0.137 0.000 2.352 387 H HA -0.202 4.356 4.556 0.003 0.000 0.299 387 H C 2.120 177.485 175.328 0.062 0.000 1.097 387 H CA 2.220 58.341 56.048 0.122 0.000 1.311 387 H CB -0.468 29.420 29.762 0.210 0.000 1.377 387 H HN 0.718 nan 8.280 nan 0.000 0.504 388 W N 0.795 122.028 121.300 -0.113 0.000 2.333 388 W HA -0.211 4.451 4.660 0.003 0.000 0.316 388 W C 1.533 177.897 176.519 -0.259 0.000 1.215 388 W CA 1.405 58.492 57.345 -0.430 0.000 1.278 388 W CB -0.400 28.795 29.460 -0.441 0.000 1.154 388 W HN 0.188 nan 8.180 nan 0.000 0.486 389 I N 1.416 121.753 120.570 -0.389 0.000 2.208 389 I HA -0.221 3.951 4.170 0.003 0.000 0.245 389 I C 1.725 177.599 176.117 -0.405 0.000 1.097 389 I CA 1.514 62.575 61.300 -0.399 0.000 1.363 389 I CB -1.462 36.518 38.000 -0.034 0.000 1.051 389 I HN -0.054 nan 8.210 nan 0.000 0.413 393 Q N 0.516 120.065 119.800 -0.418 0.000 2.152 393 Q HA -0.168 4.174 4.340 0.003 0.000 0.206 393 Q C 1.593 177.419 176.000 -0.290 0.000 0.985 393 Q CA 1.966 57.598 55.803 -0.285 0.000 0.863 393 Q CB -0.166 28.423 28.738 -0.248 0.000 0.904 393 Q HN 0.705 nan 8.270 nan 0.000 0.422 394 K N -0.881 119.345 120.400 -0.290 0.000 2.308 394 K HA 0.090 4.412 4.320 0.003 0.000 0.197 394 K C 1.896 178.357 176.600 -0.231 0.000 1.049 394 K CA 0.168 56.314 56.287 -0.235 0.000 0.991 394 K CB 0.471 32.850 32.500 -0.201 0.000 0.836 394 K HN -0.025 nan 8.250 nan 0.000 0.500 395 R N 0.377 120.714 120.500 -0.272 0.000 2.142 395 R HA 0.186 4.528 4.340 0.003 0.000 0.204 395 R C 0.738 176.881 176.300 -0.263 0.000 1.059 395 R CA 0.261 56.211 56.100 -0.250 0.000 1.055 395 R CB 0.076 30.227 30.300 -0.248 0.000 0.976 395 R HN 0.031 nan 8.270 nan 0.000 0.483 396 I N 3.412 123.802 120.570 -0.300 0.000 2.452 396 I HA 0.067 4.239 4.170 0.003 0.000 0.287 396 I C 0.433 176.362 176.117 -0.313 0.000 1.079 396 I CA -0.436 60.708 61.300 -0.261 0.000 1.387 396 I CB 0.328 38.183 38.000 -0.242 0.000 1.404 396 I HN -0.252 nan 8.210 nan 0.000 0.522 397 K N 6.277 126.542 120.400 -0.225 0.000 2.118 397 K HA 0.435 4.757 4.320 0.003 0.000 0.264 397 K C -0.350 176.123 176.600 -0.211 0.000 1.000 397 K CA -0.531 55.612 56.287 -0.240 0.000 0.929 397 K CB 0.754 33.202 32.500 -0.086 0.000 1.021 397 K HN 0.224 nan 8.250 nan 0.000 0.463 398 F N 1.169 121.108 119.950 -0.018 0.000 2.418 398 F HA 0.103 4.632 4.527 0.004 0.000 0.341 398 F C 0.949 176.724 175.800 -0.042 0.000 1.120 398 F CA -0.153 57.819 58.000 -0.046 0.000 1.232 398 F CB 0.748 39.706 39.000 -0.070 0.000 1.175 398 F HN 0.162 nan 8.300 nan 0.000 0.569 399 Q N 1.820 121.711 119.800 0.151 0.000 2.309 399 Q HA 0.480 4.822 4.340 0.003 0.000 0.270 399 Q C 0.335 176.258 176.000 -0.128 0.000 1.023 399 Q CA -0.374 55.450 55.803 0.034 0.000 0.758 399 Q CB 2.082 30.854 28.738 0.056 0.000 1.247 399 Q HN 0.940 nan 8.270 nan 0.000 0.455 400 G N 1.769 110.312 108.800 -0.429 0.000 2.564 400 G HA2 -0.316 3.646 3.960 0.003 0.000 0.273 400 G HA3 -0.316 3.646 3.960 0.003 0.000 0.273 400 G C -0.283 174.435 174.900 -0.303 0.000 1.242 400 G CA -0.673 44.017 45.100 -0.683 0.000 0.951 400 G HN 0.553 nan 8.290 nan 0.000 0.564 401 L N 2.303 123.400 121.223 -0.211 0.000 2.559 401 L HA 0.215 4.557 4.340 0.003 0.000 0.282 401 L C -1.586 175.110 176.870 -0.290 0.000 1.232 401 L CA -1.062 53.665 54.840 -0.188 0.000 0.885 401 L CB 0.099 42.092 42.059 -0.111 0.000 1.131 401 L HN 0.310 nan 8.230 nan 0.000 0.498 402 P HA 0.125 nan 4.420 nan 0.000 0.265 402 P C -0.885 176.032 177.300 -0.638 0.000 1.193 402 P CA 0.160 62.630 63.100 -1.049 0.000 0.765 402 P CB 0.808 31.733 31.700 -1.291 0.000 0.823 403 A N 2.828 125.352 122.820 -0.493 0.000 2.594 403 A HA 0.783 5.105 4.320 0.003 0.000 0.295 403 A C -0.939 176.491 177.584 -0.257 0.000 1.071 403 A CA -0.635 51.215 52.037 -0.312 0.000 0.685 403 A CB 1.634 20.519 19.000 -0.192 0.000 1.285 403 A HN 0.456 nan 8.150 nan 0.000 0.405 404 R N 0.229 120.341 120.500 -0.647 0.000 2.854 404 R HA 0.852 5.194 4.340 0.003 0.000 0.271 404 R C -1.434 174.464 176.300 -0.669 0.000 0.994 404 R CA -0.484 55.232 56.100 -0.641 0.000 0.945 404 R CB 1.604 31.349 30.300 -0.925 0.000 1.194 404 R HN 0.989 nan 8.270 nan 0.000 0.476 405 I N 3.063 123.530 120.570 -0.171 0.000 2.686 405 I HA 0.679 4.851 4.170 0.003 0.000 0.295 405 I C -1.311 174.968 176.117 0.271 0.000 1.114 405 I CA -0.493 60.831 61.300 0.040 0.000 1.038 405 I CB 1.487 39.529 38.000 0.070 0.000 1.238 405 I HN 0.993 nan 8.210 nan 0.000 0.420 406 C N 2.347 121.882 119.300 0.391 0.000 3.293 406 C HA 0.647 5.109 4.460 0.003 0.000 0.362 406 C C -1.959 173.291 174.990 0.433 0.000 1.539 406 C CA -0.889 58.328 59.018 0.332 0.000 1.201 406 C CB 0.770 28.761 27.740 0.417 0.000 1.770 406 C HN 0.837 nan 8.230 nan 0.000 0.440 407 W N 1.346 122.655 121.300 0.016 0.000 2.391 407 W HA 0.816 5.478 4.660 0.004 0.000 0.311 407 W C -0.475 176.005 176.519 -0.065 0.000 1.087 407 W CA -0.751 56.605 57.345 0.019 0.000 1.209 407 W CB 1.144 30.597 29.460 -0.011 0.000 1.273 407 W HN 0.627 nan 8.180 nan 0.000 0.482 408 L N 2.944 124.184 121.223 0.027 0.000 2.401 408 L HA 0.774 5.116 4.340 0.003 0.000 0.266 408 L C 0.716 177.544 176.870 -0.070 0.000 0.991 408 L CA -0.877 53.854 54.840 -0.182 0.000 0.818 408 L CB 1.855 43.645 42.059 -0.448 0.000 1.321 408 L HN 0.546 nan 8.230 nan 0.000 0.413 409 G N -0.127 108.644 108.800 -0.049 0.000 2.606 409 G HA2 0.213 4.175 3.960 0.003 0.000 0.262 409 G HA3 0.213 4.175 3.960 0.003 0.000 0.262 409 G C -1.387 173.562 174.900 0.082 0.000 1.394 409 G CA -0.280 44.854 45.100 0.057 0.000 1.044 409 G HN 0.469 nan 8.290 nan 0.000 0.553 410 Y N 0.120 120.434 120.300 0.023 0.000 2.425 410 Y HA 0.373 4.925 4.550 0.003 0.000 0.331 410 Y C 1.411 177.336 175.900 0.041 0.000 1.157 410 Y CA 1.488 59.606 58.100 0.031 0.000 1.372 410 Y CB 0.963 39.443 38.460 0.034 0.000 1.253 410 Y HN 1.092 nan 8.280 nan 0.000 0.536 411 G N 3.941 112.488 108.800 -0.422 0.000 2.640 411 G HA2 -0.371 3.591 3.960 0.003 0.000 0.226 411 G HA3 -0.371 3.591 3.960 0.003 0.000 0.226 411 G C 1.236 176.106 174.900 -0.051 0.000 1.222 411 G CA 0.631 45.618 45.100 -0.188 0.000 0.729 411 G HN 0.631 nan 8.290 nan 0.000 0.516 412 E N 0.656 120.869 120.200 0.021 0.000 2.077 412 E HA -0.075 4.277 4.350 0.003 0.000 0.193 412 E C 2.700 179.291 176.600 -0.016 0.000 0.989 412 E CA 1.124 57.586 56.400 0.104 0.000 0.800 412 E CB -0.158 29.469 29.700 -0.121 0.000 0.746 412 E HN 0.590 nan 8.360 nan 0.000 0.452 413 R N 0.528 120.945 120.500 -0.139 0.000 2.073 413 R HA -0.107 4.235 4.340 0.003 0.000 0.234 413 R C 2.407 178.684 176.300 -0.039 0.000 1.134 413 R CA 1.246 57.237 56.100 -0.181 0.000 0.952 413 R CB -0.362 29.912 30.300 -0.043 0.000 0.850 413 R HN 0.116 nan 8.270 nan 0.000 0.433 414 A N 1.408 124.205 122.820 -0.038 0.000 1.930 414 A HA -0.123 4.199 4.320 0.003 0.000 0.217 414 A C 1.998 179.584 177.584 0.002 0.000 1.175 414 A CA 0.995 53.017 52.037 -0.025 0.000 0.627 414 A CB -0.212 18.744 19.000 -0.074 0.000 0.815 414 A HN 0.053 nan 8.150 nan 0.000 0.443 415 K N -0.976 119.441 120.400 0.029 0.000 2.001 415 K HA -0.173 4.149 4.320 0.003 0.000 0.214 415 K C 1.775 178.448 176.600 0.121 0.000 1.050 415 K CA 1.664 57.990 56.287 0.064 0.000 0.934 415 K CB -0.674 31.886 32.500 0.101 0.000 0.718 415 K HN 0.496 nan 8.250 nan 0.000 0.443 416 F N 1.216 121.141 119.950 -0.041 0.000 2.186 416 F HA -0.048 4.481 4.527 0.004 0.000 0.299 416 F C 2.143 177.887 175.800 -0.093 0.000 1.090 416 F CA 1.479 59.421 58.000 -0.096 0.000 1.307 416 F CB -0.931 37.923 39.000 -0.243 0.000 1.019 416 F HN 0.071 nan 8.300 nan 0.000 0.489 417 G N -0.042 108.693 108.800 -0.108 0.000 2.418 417 G HA2 -0.347 3.615 3.960 0.003 0.000 0.217 417 G HA3 -0.347 3.615 3.960 0.003 0.000 0.217 417 G C 1.701 176.522 174.900 -0.131 0.000 1.158 417 G CA 1.095 46.104 45.100 -0.152 0.000 0.771 417 G HN 0.334 nan 8.290 nan 0.000 0.545 418 K N 0.866 121.227 120.400 -0.065 0.000 2.026 418 K HA 0.018 4.340 4.320 0.003 0.000 0.208 418 K C 2.349 178.914 176.600 -0.058 0.000 1.048 418 K CA 1.166 57.422 56.287 -0.051 0.000 0.929 418 K CB -0.625 31.860 32.500 -0.025 0.000 0.713 418 K HN 0.377 nan 8.250 nan 0.000 0.439 419 I N 0.310 120.856 120.570 -0.040 0.000 2.179 419 I HA -0.266 3.906 4.170 0.003 0.000 0.242 419 I C 2.283 178.348 176.117 -0.086 0.000 1.088 419 I CA 1.355 62.639 61.300 -0.027 0.000 1.357 419 I CB -0.272 37.761 38.000 0.055 0.000 1.051 419 I HN 0.128 nan 8.210 nan 0.000 0.409 420 I N 0.632 121.078 120.570 -0.207 0.000 2.163 420 I HA -0.367 3.805 4.170 0.003 0.000 0.243 420 I C 2.489 178.502 176.117 -0.173 0.000 1.085 420 I CA 1.634 62.775 61.300 -0.265 0.000 1.347 420 I CB -0.584 37.115 38.000 -0.503 0.000 1.044 420 I HN 0.384 nan 8.210 nan 0.000 0.408 421 N N 0.475 119.085 118.700 -0.150 0.000 2.166 421 N HA -0.135 4.607 4.740 0.003 0.000 0.186 421 N C 0.602 176.061 175.510 -0.084 0.000 1.019 421 N CA 0.838 53.821 53.050 -0.112 0.000 0.856 421 N CB 0.009 38.442 38.487 -0.090 0.000 0.993 421 N HN 0.260 nan 8.380 nan 0.000 0.426 425 A N 0.623 123.401 122.820 -0.070 0.000 1.883 425 A HA -0.224 4.098 4.320 0.003 0.000 0.217 425 A C 1.897 179.462 177.584 -0.032 0.000 1.186 425 A CA 2.474 54.483 52.037 -0.047 0.000 0.624 425 A CB -0.446 18.533 19.000 -0.036 0.000 0.822 425 A HN 0.597 nan 8.150 nan 0.000 0.444 426 K N -1.772 118.610 120.400 -0.029 0.000 2.365 426 K HA 0.115 4.437 4.320 0.003 0.000 0.199 426 K C 1.213 177.802 176.600 -0.018 0.000 1.045 426 K CA 0.577 56.853 56.287 -0.018 0.000 0.962 426 K CB -0.195 32.296 32.500 -0.015 0.000 0.759 426 K HN 0.766 nan 8.250 nan 0.000 0.469 427 G N 1.434 110.217 108.800 -0.028 0.000 2.157 427 G HA2 -0.308 3.654 3.960 0.003 0.000 0.248 427 G HA3 -0.308 3.654 3.960 0.003 0.000 0.248 427 G C 0.549 175.438 174.900 -0.018 0.000 0.979 427 G CA 0.512 45.597 45.100 -0.025 0.000 0.650 427 G HN 0.413 nan 8.290 nan 0.000 0.529 428 E N -0.596 119.595 120.200 -0.016 0.000 2.209 428 E HA 0.031 4.383 4.350 0.003 0.000 0.196 428 E C 1.137 177.733 176.600 -0.008 0.000 0.993 428 E CA 0.672 57.069 56.400 -0.005 0.000 0.819 428 E CB 0.022 29.722 29.700 -0.001 0.000 0.745 428 E HN 0.616 nan 8.360 nan 0.000 0.477 429 L N 0.509 121.714 121.223 -0.030 0.000 2.334 429 L HA 0.232 4.574 4.340 0.003 0.000 0.276 429 L C 1.082 177.916 176.870 -0.060 0.000 1.014 429 L CA -0.785 54.030 54.840 -0.041 0.000 0.815 429 L CB 1.498 43.522 42.059 -0.058 0.000 1.268 429 L HN -0.215 nan 8.230 nan 0.000 0.428 430 K N 1.440 121.806 120.400 -0.056 0.000 2.217 430 K HA 0.179 4.501 4.320 0.003 0.000 0.202 430 K C 0.307 176.849 176.600 -0.097 0.000 1.051 430 K CA 0.562 56.817 56.287 -0.053 0.000 0.952 430 K CB 0.302 32.784 32.500 -0.031 0.000 0.736 430 K HN 0.702 nan 8.250 nan 0.000 0.453 431 A N 0.763 123.483 122.820 -0.166 0.000 2.581 431 A HA 0.538 4.860 4.320 0.003 0.000 0.290 431 A C -2.875 174.471 177.584 -0.397 0.000 1.119 431 A CA -1.295 50.540 52.037 -0.337 0.000 0.670 431 A CB 0.974 19.804 19.000 -0.282 0.000 1.280 431 A HN -0.197 nan 8.150 nan 0.000 0.425 432 P HA 0.299 nan 4.420 nan 0.000 0.269 432 P C -0.775 176.386 177.300 -0.232 0.000 1.217 432 P CA 0.107 62.933 63.100 -0.457 0.000 0.783 432 P CB 0.276 31.610 31.700 -0.609 0.000 0.898 433 I N 1.726 122.204 120.570 -0.153 0.000 2.378 433 I HA 0.170 4.342 4.170 0.003 0.000 0.291 433 I C -0.098 175.986 176.117 -0.056 0.000 0.992 433 I CA -0.768 60.489 61.300 -0.072 0.000 1.154 433 I CB 1.491 39.448 38.000 -0.073 0.000 1.315 433 I HN 0.005 nan 8.210 nan 0.000 0.448 434 V N 7.669 127.577 119.914 -0.011 0.000 2.455 434 V HA 0.266 4.388 4.120 0.003 0.000 0.273 434 V C 0.464 176.518 176.094 -0.067 0.000 1.045 434 V CA -0.117 62.160 62.300 -0.039 0.000 0.976 434 V CB 0.928 32.768 31.823 0.029 0.000 0.993 434 V HN 0.418 nan 8.190 nan 0.000 0.475 435 I N 4.380 124.851 120.570 -0.165 0.000 2.412 435 I HA 0.803 4.975 4.170 0.003 0.000 0.296 435 I C 0.642 176.570 176.117 -0.314 0.000 0.987 435 I CA -0.068 61.075 61.300 -0.262 0.000 1.180 435 I CB 1.896 39.718 38.000 -0.296 0.000 1.340 435 I HN 0.738 nan 8.210 nan 0.000 0.455 436 G N 4.794 113.385 108.800 -0.349 0.000 2.660 436 G HA2 0.635 4.597 3.960 0.003 0.000 0.290 436 G HA3 0.635 4.597 3.960 0.003 0.000 0.290 436 G C -1.819 172.953 174.900 -0.212 0.000 1.432 436 G CA -0.684 44.262 45.100 -0.256 0.000 0.807 436 G HN 0.554 nan 8.290 nan 0.000 0.485 437 R N 1.070 121.495 120.500 -0.126 0.000 2.531 437 R HA 0.331 4.673 4.340 0.003 0.000 0.293 437 R C -1.846 174.439 176.300 -0.026 0.000 1.124 437 R CA -0.533 55.523 56.100 -0.074 0.000 0.945 437 R CB 1.931 32.193 30.300 -0.063 0.000 1.195 437 R HN 0.586 nan 8.270 nan 0.000 0.433 457 D N 0.584 120.933 120.400 -0.085 0.000 2.325 457 D HA 0.114 4.756 4.640 0.003 0.000 0.225 457 D C 0.947 177.234 176.300 -0.023 0.000 1.096 457 D CA 0.928 54.894 54.000 -0.056 0.000 0.844 457 D CB 0.486 41.257 40.800 -0.048 0.000 0.925 457 D HN 0.493 nan 8.370 nan 0.000 0.513 458 G N 0.339 109.130 108.800 -0.014 0.000 2.160 458 G HA2 -0.334 3.628 3.960 0.003 0.000 0.251 458 G HA3 -0.334 3.628 3.960 0.003 0.000 0.251 458 G C 0.804 175.713 174.900 0.015 0.000 1.008 458 G CA 0.483 45.582 45.100 -0.002 0.000 0.724 458 G HN 0.438 nan 8.290 nan 0.000 0.514 459 S N -0.174 115.540 115.700 0.022 0.000 2.631 459 S HA 0.172 4.644 4.470 0.003 0.000 0.217 459 S C 2.039 176.669 174.600 0.050 0.000 0.958 459 S CA 0.929 59.158 58.200 0.047 0.000 0.920 459 S CB -0.124 63.109 63.200 0.056 0.000 0.776 459 S HN 0.478 nan 8.310 nan 0.000 0.517 460 D N 2.573 122.995 120.400 0.036 0.000 2.157 460 D HA -0.174 4.468 4.640 0.003 0.000 0.191 460 D C 1.736 178.070 176.300 0.056 0.000 1.004 460 D CA 1.610 55.634 54.000 0.039 0.000 0.854 460 D CB -0.559 40.265 40.800 0.039 0.000 0.936 460 D HN 0.505 nan 8.370 nan 0.000 0.446 461 A N 0.132 122.989 122.820 0.061 0.000 2.238 461 A HA 0.079 4.401 4.320 0.003 0.000 0.208 461 A C 0.533 178.166 177.584 0.082 0.000 1.177 461 A CA -0.163 51.916 52.037 0.070 0.000 0.804 461 A CB -0.322 18.712 19.000 0.057 0.000 0.823 461 A HN 0.078 nan 8.150 nan 0.000 0.482 462 I N 0.816 121.451 120.570 0.110 0.000 2.406 462 I HA 0.114 4.286 4.170 0.003 0.000 0.293 462 I C 1.404 177.603 176.117 0.137 0.000 1.101 462 I CA -0.087 61.290 61.300 0.127 0.000 1.334 462 I CB -0.112 38.019 38.000 0.218 0.000 1.421 462 I HN 0.250 nan 8.210 nan 0.000 0.513 463 A N 4.657 127.514 122.820 0.061 0.000 2.235 463 A HA -0.045 4.277 4.320 0.003 0.000 0.208 463 A C 1.546 179.127 177.584 -0.006 0.000 1.172 463 A CA 0.367 52.438 52.037 0.056 0.000 0.786 463 A CB -0.330 18.701 19.000 0.052 0.000 0.804 463 A HN 0.634 nan 8.150 nan 0.000 0.479 464 D N -0.251 120.085 120.400 -0.107 0.000 2.117 464 D HA -0.177 4.465 4.640 0.003 0.000 0.197 464 D C 1.504 177.649 176.300 -0.258 0.000 0.987 464 D CA 1.135 54.972 54.000 -0.272 0.000 0.829 464 D CB -0.357 40.139 40.800 -0.507 0.000 0.961 464 D HN 0.750 nan 8.370 nan 0.000 0.460 465 W N 1.457 122.736 121.300 -0.035 0.000 2.354 465 W HA -0.084 4.578 4.660 0.003 0.000 0.315 465 W C -0.376 176.125 176.519 -0.030 0.000 1.206 465 W CA 0.739 58.062 57.345 -0.037 0.000 1.290 465 W CB -1.762 27.665 29.460 -0.055 0.000 1.152 465 W HN 0.159 nan 8.180 nan 0.000 0.489 466 P HA -0.149 nan 4.420 nan 0.000 0.218 466 P C 1.422 178.761 177.300 0.066 0.000 1.149 466 P CA 1.650 64.812 63.100 0.104 0.000 0.817 466 P CB -0.240 31.499 31.700 0.064 0.000 0.785 467 I N -0.768 119.821 120.570 0.031 0.000 2.179 467 I HA -0.223 3.949 4.170 0.003 0.000 0.242 467 I C 2.525 178.636 176.117 -0.010 0.000 1.088 467 I CA 1.266 62.564 61.300 -0.003 0.000 1.357 467 I CB -0.620 37.357 38.000 -0.038 0.000 1.051 467 I HN -0.149 nan 8.210 nan 0.000 0.409 468 L N 0.309 121.518 121.223 -0.023 0.000 2.083 468 L HA -0.235 4.108 4.340 0.003 0.000 0.209 468 L C 2.298 179.189 176.870 0.035 0.000 1.083 468 L CA 1.575 56.406 54.840 -0.016 0.000 0.752 468 L CB -0.793 41.235 42.059 -0.052 0.000 0.899 468 L HN 0.325 nan 8.230 nan 0.000 0.433 469 N N 0.214 118.957 118.700 0.071 0.000 2.069 469 N HA -0.201 4.541 4.740 0.003 0.000 0.191 469 N C 1.814 177.353 175.510 0.049 0.000 1.031 469 N CA 1.637 54.731 53.050 0.074 0.000 0.852 469 N CB -0.068 38.471 38.487 0.087 0.000 1.018 469 N HN 0.295 nan 8.380 nan 0.000 0.423 470 A N 0.453 123.298 122.820 0.042 0.000 1.877 470 A HA -0.061 4.261 4.320 0.003 0.000 0.216 470 A C 2.333 179.931 177.584 0.022 0.000 1.186 470 A CA 1.159 53.216 52.037 0.033 0.000 0.620 470 A CB -0.941 18.078 19.000 0.032 0.000 0.822 470 A HN 0.367 nan 8.150 nan 0.000 0.443 471 L N -1.191 120.040 121.223 0.013 0.000 2.012 471 L HA -0.191 4.151 4.340 0.003 0.000 0.210 471 L C 2.565 179.445 176.870 0.016 0.000 1.073 471 L CA 1.262 56.106 54.840 0.007 0.000 0.748 471 L CB -0.476 41.578 42.059 -0.008 0.000 0.891 471 L HN 0.441 nan 8.230 nan 0.000 0.431 472 L N -0.073 121.164 121.223 0.023 0.000 2.093 472 L HA -0.141 4.202 4.340 0.003 0.000 0.208 472 L C 2.233 179.123 176.870 0.032 0.000 1.085 472 L CA 1.685 56.543 54.840 0.031 0.000 0.755 472 L CB -0.810 41.275 42.059 0.044 0.000 0.904 472 L HN 0.246 nan 8.230 nan 0.000 0.435 473 N N 0.099 118.817 118.700 0.029 0.000 2.142 473 N HA -0.090 4.652 4.740 0.003 0.000 0.186 473 N C 1.856 177.376 175.510 0.017 0.000 1.023 473 N CA 1.440 54.502 53.050 0.019 0.000 0.852 473 N CB -0.475 38.018 38.487 0.010 0.000 0.998 473 N HN 0.460 nan 8.380 nan 0.000 0.424 474 A N 0.880 123.712 122.820 0.020 0.000 1.883 474 A HA -0.099 4.223 4.320 0.003 0.000 0.217 474 A C 2.481 180.085 177.584 0.034 0.000 1.186 474 A CA 1.421 53.472 52.037 0.023 0.000 0.624 474 A CB -0.891 18.122 19.000 0.022 0.000 0.822 474 A HN 0.114 nan 8.150 nan 0.000 0.444 475 V N -0.181 119.756 119.914 0.038 0.000 2.626 475 V HA -0.143 3.979 4.120 0.003 0.000 0.252 475 V C 2.618 178.745 176.094 0.055 0.000 1.067 475 V CA 1.766 64.097 62.300 0.052 0.000 1.081 475 V CB -1.006 30.840 31.823 0.038 0.000 0.686 475 V HN 0.647 nan 8.190 nan 0.000 0.468 476 G N -0.677 108.147 108.800 0.041 0.000 2.534 476 G HA2 0.240 4.202 3.960 0.003 0.000 0.217 476 G HA3 0.240 4.202 3.960 0.003 0.000 0.217 476 G C 1.165 176.087 174.900 0.036 0.000 1.128 476 G CA 0.747 45.869 45.100 0.037 0.000 0.784 476 G HN 1.059 nan 8.290 nan 0.000 0.542 477 G N -1.072 107.749 108.800 0.035 0.000 2.167 477 G HA2 0.209 4.171 3.960 0.003 0.000 0.194 477 G HA3 0.209 4.171 3.960 0.003 0.000 0.194 477 G C 0.394 175.294 174.900 -0.000 0.000 1.027 477 G CA 0.102 45.218 45.100 0.026 0.000 0.717 477 G HN 1.285 nan 8.290 nan 0.000 0.501 478 A N 0.009 122.821 122.820 -0.014 0.000 2.520 478 A HA 0.646 4.968 4.320 0.003 0.000 0.235 478 A C 1.706 179.264 177.584 -0.043 0.000 1.065 478 A CA 1.260 53.264 52.037 -0.055 0.000 0.764 478 A CB 0.304 19.265 19.000 -0.065 0.000 1.002 478 A HN 1.098 nan 8.150 nan 0.000 0.502 479 S N 0.085 115.725 115.700 -0.099 0.000 2.371 479 S HA 0.048 4.520 4.470 0.003 0.000 0.224 479 S C 0.199 174.919 174.600 0.200 0.000 1.029 479 S CA 1.622 59.825 58.200 0.004 0.000 0.978 479 S CB -0.303 62.842 63.200 -0.092 0.000 0.833 479 S HN 0.905 nan 8.310 nan 0.000 0.466 480 W N -0.970 120.335 121.300 0.009 0.000 3.118 480 W HA 0.761 5.422 4.660 0.002 0.000 0.328 480 W C -1.948 174.546 176.519 -0.042 0.000 1.239 480 W CA -1.091 56.238 57.345 -0.026 0.000 1.176 480 W CB 0.821 30.252 29.460 -0.048 0.000 1.433 480 W HN -0.314 nan 8.180 nan 0.000 0.562 481 V N 2.847 122.879 119.914 0.196 0.000 2.709 481 V HA 0.710 4.832 4.120 0.003 0.000 0.308 481 V C -0.380 175.764 176.094 0.082 0.000 1.062 481 V CA -0.751 61.602 62.300 0.088 0.000 0.901 481 V CB 1.690 33.542 31.823 0.047 0.000 1.003 481 V HN 0.753 nan 8.190 nan 0.000 0.425 482 S N 3.230 118.977 115.700 0.077 0.000 2.536 482 S HA 0.891 5.363 4.470 0.003 0.000 0.298 482 S C -1.106 173.533 174.600 0.064 0.000 1.083 482 S CA -0.734 57.486 58.200 0.034 0.000 0.995 482 S CB 2.032 65.285 63.200 0.088 0.000 1.058 482 S HN 0.492 nan 8.310 nan 0.000 0.488 483 V N 3.765 123.673 119.914 -0.009 0.000 2.483 483 V HA 0.459 4.581 4.120 0.003 0.000 0.297 483 V C -0.768 175.324 176.094 -0.005 0.000 1.027 483 V CA -0.578 61.765 62.300 0.072 0.000 0.855 483 V CB 1.319 33.182 31.823 0.066 0.000 0.995 483 V HN 0.955 nan 8.190 nan 0.000 0.424 484 H N 4.519 123.679 119.070 0.150 0.000 2.476 484 H HA 0.605 5.163 4.556 0.003 0.000 0.328 484 H C -0.708 174.711 175.328 0.151 0.000 1.073 484 H CA -0.330 55.784 56.048 0.110 0.000 1.229 484 H CB 1.889 31.699 29.762 0.079 0.000 1.432 484 H HN 0.977 nan 8.280 nan 0.000 0.477 485 H N 0.348 119.458 119.070 0.067 0.000 2.895 485 H HA 0.744 5.302 4.556 0.003 0.000 0.373 485 H C -0.483 174.744 175.328 -0.169 0.000 1.174 485 H CA -1.177 54.835 56.048 -0.060 0.000 1.144 485 H CB 2.220 31.996 29.762 0.024 0.000 1.793 485 H HN 0.854 nan 8.280 nan 0.000 0.551 486 G N -0.433 108.110 108.800 -0.428 0.000 2.519 486 G HA2 0.600 4.562 3.960 0.003 0.000 0.292 486 G HA3 0.600 4.562 3.960 0.003 0.000 0.292 486 G C -0.610 174.002 174.900 -0.480 0.000 1.507 486 G CA -0.155 44.733 45.100 -0.354 0.000 0.806 486 G HN 1.492 nan 8.290 nan 0.000 0.523 487 G N -1.713 106.992 108.800 -0.158 0.000 2.354 487 G HA2 0.689 4.651 3.960 0.003 0.000 0.582 487 G HA3 0.689 4.651 3.960 0.003 0.000 0.582 487 G C 0.049 175.054 174.900 0.175 0.000 1.316 487 G CA 0.832 45.935 45.100 0.004 0.000 0.995 487 G HN 2.562 nan 8.290 nan 0.000 0.573 488 G N -2.199 106.709 108.800 0.181 0.000 2.450 488 G HA2 0.659 4.621 3.960 0.003 0.000 0.273 488 G HA3 0.659 4.621 3.960 0.003 0.000 0.273 488 G C -0.433 174.534 174.900 0.112 0.000 1.221 488 G CA 0.446 45.641 45.100 0.157 0.000 0.900 488 G HN 1.758 nan 8.290 nan 0.000 0.483 489 V N 1.512 121.472 119.914 0.078 0.000 2.694 489 V HA 0.421 4.543 4.120 0.003 0.000 0.306 489 V C 1.415 177.543 176.094 0.056 0.000 1.054 489 V CA 1.513 63.847 62.300 0.058 0.000 1.161 489 V CB -0.019 31.830 31.823 0.043 0.000 0.916 489 V HN 2.500 nan 8.190 nan 0.000 0.490 493 Y N 0.762 121.091 120.300 0.048 0.000 2.376 493 Y HA 0.548 5.100 4.550 0.003 0.000 0.321 493 Y C -0.296 175.630 175.900 0.042 0.000 1.189 493 Y CA -0.296 57.834 58.100 0.050 0.000 1.069 493 Y CB 1.913 40.396 38.460 0.039 0.000 1.292 493 Y HN 0.994 nan 8.280 nan 0.000 0.430 494 S N 5.563 121.112 115.700 -0.252 0.000 2.568 494 S HA 0.917 5.389 4.470 0.003 0.000 0.293 494 S C -1.254 173.196 174.600 -0.249 0.000 1.089 494 S CA -0.750 57.362 58.200 -0.147 0.000 0.945 494 S CB 2.217 65.406 63.200 -0.019 0.000 1.077 494 S HN 0.525 nan 8.310 nan 0.000 0.485 495 I N 1.483 121.884 120.570 -0.282 0.000 2.686 495 I HA 0.477 4.649 4.170 0.003 0.000 0.295 495 I C -1.377 174.485 176.117 -0.425 0.000 1.114 495 I CA -0.687 60.525 61.300 -0.147 0.000 1.038 495 I CB 2.342 40.383 38.000 0.068 0.000 1.238 495 I HN 0.761 nan 8.210 nan 0.000 0.420 496 H N 3.029 122.174 119.070 0.126 0.000 2.806 496 H HA 0.783 5.341 4.556 0.003 0.000 0.367 496 H C -0.795 174.615 175.328 0.136 0.000 1.136 496 H CA -0.612 55.499 56.048 0.106 0.000 1.178 496 H CB 2.121 31.927 29.762 0.073 0.000 1.718 496 H HN 0.730 nan 8.280 nan 0.000 0.540 497 A N 1.739 124.682 122.820 0.205 0.000 2.365 497 A HA 0.831 5.153 4.320 0.003 0.000 0.318 497 A C -0.009 177.656 177.584 0.135 0.000 1.091 497 A CA -0.099 52.032 52.037 0.158 0.000 0.763 497 A CB 1.239 20.299 19.000 0.100 0.000 1.248 497 A HN 0.821 nan 8.150 nan 0.000 0.442 501 I N 3.466 123.798 120.570 -0.397 0.000 2.545 501 I HA 0.738 4.910 4.170 0.003 0.000 0.292 501 I C -0.958 175.025 176.117 -0.223 0.000 1.040 501 I CA -0.673 60.466 61.300 -0.268 0.000 1.068 501 I CB 2.003 39.908 38.000 -0.158 0.000 1.251 501 I HN 0.424 nan 8.210 nan 0.000 0.424 502 V N 7.303 127.128 119.914 -0.149 0.000 2.407 502 V HA 0.497 4.620 4.120 0.003 0.000 0.278 502 V C 0.554 176.603 176.094 -0.075 0.000 1.037 502 V CA -0.490 61.759 62.300 -0.084 0.000 0.900 502 V CB 1.253 33.089 31.823 0.021 0.000 0.983 502 V HN 0.812 nan 8.190 nan 0.000 0.459 503 A N 3.625 126.384 122.820 -0.102 0.000 2.798 503 A HA 0.406 4.728 4.320 0.003 0.000 0.316 503 A C 0.761 178.265 177.584 -0.135 0.000 1.506 503 A CA -0.425 51.544 52.037 -0.113 0.000 1.162 503 A CB -0.296 18.618 19.000 -0.144 0.000 1.138 503 A HN 0.924 nan 8.150 nan 0.000 0.532 504 D N 1.350 121.684 120.400 -0.110 0.000 2.328 504 D HA 0.254 4.896 4.640 0.003 0.000 0.221 504 D C 1.094 177.307 176.300 -0.146 0.000 1.072 504 D CA 0.685 54.581 54.000 -0.173 0.000 0.850 504 D CB -0.002 40.755 40.800 -0.072 0.000 0.922 504 D HN 0.920 nan 8.370 nan 0.000 0.516 505 G N 0.175 108.912 108.800 -0.105 0.000 2.258 505 G HA2 -0.279 3.683 3.960 0.003 0.000 0.233 505 G HA3 -0.279 3.683 3.960 0.003 0.000 0.233 505 G C 0.613 175.489 174.900 -0.040 0.000 1.006 505 G CA 0.326 45.379 45.100 -0.079 0.000 0.620 505 G HN 0.782 nan 8.290 nan 0.000 0.511 506 T N -1.183 113.359 114.554 -0.020 0.000 2.828 506 T HA 0.576 4.928 4.350 0.003 0.000 0.290 506 T C 1.189 175.888 174.700 -0.001 0.000 1.019 506 T CA 0.794 62.896 62.100 0.002 0.000 1.031 506 T CB 1.881 70.764 68.868 0.025 0.000 1.001 506 T HN 0.293 nan 8.240 nan 0.000 0.531 507 K N 0.255 120.659 120.400 0.006 0.000 2.155 507 K HA -0.036 4.286 4.320 0.003 0.000 0.203 507 K C 2.053 178.658 176.600 0.010 0.000 1.052 507 K CA 1.176 57.466 56.287 0.005 0.000 0.948 507 K CB -0.190 32.315 32.500 0.008 0.000 0.728 507 K HN 0.708 nan 8.250 nan 0.000 0.448 508 E N 0.027 120.238 120.200 0.019 0.000 2.072 508 E HA -0.086 4.266 4.350 0.003 0.000 0.191 508 E C 1.856 178.468 176.600 0.020 0.000 0.985 508 E CA 1.311 57.726 56.400 0.026 0.000 0.801 508 E CB -0.309 29.414 29.700 0.038 0.000 0.750 508 E HN 0.388 nan 8.360 nan 0.000 0.452 509 A N 0.994 123.823 122.820 0.014 0.000 1.902 509 A HA -0.283 4.039 4.320 0.003 0.000 0.217 509 A C 2.176 179.753 177.584 -0.012 0.000 1.181 509 A CA 1.845 53.882 52.037 0.000 0.000 0.623 509 A CB -0.586 18.409 19.000 -0.009 0.000 0.818 509 A HN 0.320 nan 8.150 nan 0.000 0.443 510 E N -0.008 120.184 120.200 -0.013 0.000 2.110 510 E HA -0.220 4.132 4.350 0.003 0.000 0.193 510 E C 1.935 178.529 176.600 -0.010 0.000 0.988 510 E CA 1.526 57.915 56.400 -0.018 0.000 0.804 510 E CB -0.094 29.596 29.700 -0.017 0.000 0.745 510 E HN 0.630 nan 8.360 nan 0.000 0.458 511 K N 0.009 120.409 120.400 0.000 0.000 2.025 511 K HA -0.094 4.228 4.320 0.003 0.000 0.207 511 K C 2.369 178.973 176.600 0.007 0.000 1.049 511 K CA 1.266 57.556 56.287 0.006 0.000 0.933 511 K CB -0.090 32.419 32.500 0.014 0.000 0.714 511 K HN 0.070 nan 8.250 nan 0.000 0.438 512 R N 0.850 121.355 120.500 0.009 0.000 2.096 512 R HA -0.068 4.274 4.340 0.003 0.000 0.235 512 R C 2.395 178.692 176.300 -0.006 0.000 1.127 512 R CA 1.005 57.109 56.100 0.007 0.000 0.968 512 R CB -0.370 29.934 30.300 0.006 0.000 0.861 512 R HN 0.132 nan 8.270 nan 0.000 0.440 513 L N 0.580 121.794 121.223 -0.015 0.000 1.994 513 L HA -0.191 4.151 4.340 0.003 0.000 0.208 513 L C 2.726 179.587 176.870 -0.014 0.000 1.071 513 L CA 1.387 56.214 54.840 -0.022 0.000 0.745 513 L CB -0.458 41.580 42.059 -0.034 0.000 0.892 513 L HN 0.280 nan 8.230 nan 0.000 0.431 514 E N 0.251 120.443 120.200 -0.014 0.000 2.058 514 E HA -0.257 4.095 4.350 0.003 0.000 0.194 514 E C 2.358 178.952 176.600 -0.010 0.000 0.997 514 E CA 1.388 57.779 56.400 -0.015 0.000 0.801 514 E CB 0.098 29.792 29.700 -0.010 0.000 0.746 514 E HN 0.389 nan 8.360 nan 0.000 0.450 515 R N -0.176 120.325 120.500 0.001 0.000 2.070 515 R HA -0.103 4.239 4.340 0.003 0.000 0.232 515 R C 2.519 178.826 176.300 0.012 0.000 1.138 515 R CA 1.483 57.590 56.100 0.012 0.000 0.936 515 R CB -0.326 29.985 30.300 0.019 0.000 0.839 515 R HN 0.103 nan 8.270 nan 0.000 0.429 516 V N 1.354 121.272 119.914 0.007 0.000 2.667 516 V HA -0.140 3.982 4.120 0.003 0.000 0.252 516 V C 1.999 178.100 176.094 0.013 0.000 1.065 516 V CA 1.358 63.663 62.300 0.007 0.000 1.083 516 V CB -0.238 31.579 31.823 -0.010 0.000 0.692 516 V HN 0.297 nan 8.190 nan 0.000 0.468 517 L N -0.778 120.449 121.223 0.007 0.000 2.567 517 L HA 0.031 4.373 4.340 0.003 0.000 0.225 517 L C 2.175 179.018 176.870 -0.045 0.000 1.119 517 L CA 0.572 55.422 54.840 0.017 0.000 0.871 517 L CB -0.405 41.680 42.059 0.042 0.000 1.036 517 L HN 0.311 nan 8.230 nan 0.000 0.459 518 T N -1.940 112.578 114.554 -0.060 0.000 2.901 518 T HA -0.097 4.255 4.350 0.003 0.000 0.252 518 T C 1.948 176.685 174.700 0.061 0.000 1.035 518 T CA 1.307 63.337 62.100 -0.116 0.000 1.142 518 T CB 0.131 68.961 68.868 -0.064 0.000 0.869 518 T HN 0.107 nan 8.240 nan 0.000 0.442 519 T N 1.263 115.862 114.554 0.074 0.000 2.812 519 T HA -0.083 4.269 4.350 0.003 0.000 0.264 519 T C 1.772 176.539 174.700 0.112 0.000 1.042 519 T CA 1.283 63.447 62.100 0.107 0.000 1.140 519 T CB -0.388 68.522 68.868 0.070 0.000 0.870 519 T HN 0.299 nan 8.240 nan 0.000 0.445 520 D N 0.612 121.061 120.400 0.082 0.000 2.084 520 D HA -0.035 4.607 4.640 0.003 0.000 0.196 520 D C -0.514 175.842 176.300 0.094 0.000 0.985 520 D CA 1.018 55.061 54.000 0.073 0.000 0.826 520 D CB -0.515 40.312 40.800 0.045 0.000 0.978 520 D HN 0.330 nan 8.370 nan 0.000 0.456 521 P HA 0.008 nan 4.420 nan 0.000 0.219 521 P C 1.618 179.073 177.300 0.257 0.000 1.150 521 P CA 1.391 64.594 63.100 0.171 0.000 0.814 521 P CB -0.261 31.551 31.700 0.186 0.000 0.787 522 G N 0.549 109.574 108.800 0.374 0.000 2.422 522 G HA2 -0.224 3.738 3.960 0.003 0.000 0.218 522 G HA3 -0.224 3.738 3.960 0.003 0.000 0.218 522 G C 1.497 176.467 174.900 0.115 0.000 1.146 522 G CA 0.473 45.740 45.100 0.278 0.000 0.769 522 G HN 0.240 nan 8.290 nan 0.000 0.547 523 L N 1.357 122.659 121.223 0.132 0.000 2.109 523 L HA 0.251 4.593 4.340 0.003 0.000 0.207 523 L C 2.778 179.683 176.870 0.059 0.000 1.086 523 L CA 1.936 56.852 54.840 0.126 0.000 0.760 523 L CB -0.793 41.361 42.059 0.160 0.000 0.910 523 L HN 0.146 nan 8.230 nan 0.000 0.437 524 G N -0.969 107.854 108.800 0.039 0.000 2.442 524 G HA2 -0.211 3.751 3.960 0.003 0.000 0.219 524 G HA3 -0.211 3.751 3.960 0.003 0.000 0.219 524 G C 1.511 176.450 174.900 0.066 0.000 1.141 524 G CA 1.108 46.214 45.100 0.009 0.000 0.763 524 G HN 0.314 nan 8.290 nan 0.000 0.554 525 V N 1.051 120.985 119.914 0.034 0.000 2.261 525 V HA -0.165 3.957 4.120 0.003 0.000 0.246 525 V C 2.780 178.870 176.094 -0.007 0.000 1.047 525 V CA 1.704 64.005 62.300 0.001 0.000 1.015 525 V CB -0.437 31.331 31.823 -0.091 0.000 0.642 525 V HN 0.385 nan 8.190 nan 0.000 0.446 526 I N -0.509 120.047 120.570 -0.024 0.000 2.208 526 I HA -0.249 3.923 4.170 0.003 0.000 0.245 526 I C 2.791 178.808 176.117 -0.166 0.000 1.097 526 I CA 1.508 62.799 61.300 -0.015 0.000 1.363 526 I CB -0.449 37.604 38.000 0.089 0.000 1.051 526 I HN 0.198 nan 8.210 nan 0.000 0.413 527 R N 0.342 120.589 120.500 -0.422 0.000 2.081 527 R HA -0.200 4.142 4.340 0.003 0.000 0.235 527 R C 2.162 178.056 176.300 -0.676 0.000 1.131 527 R CA 1.960 57.404 56.100 -1.093 0.000 0.960 527 R CB -0.384 29.228 30.300 -1.147 0.000 0.856 527 R HN 0.452 nan 8.270 nan 0.000 0.436 528 H N -0.681 118.227 119.070 -0.271 0.000 2.415 528 H HA 0.154 4.712 4.556 0.003 0.000 0.297 528 H C 1.900 177.260 175.328 0.054 0.000 1.048 528 H CA 1.281 57.294 56.048 -0.058 0.000 1.365 528 H CB -0.043 29.668 29.762 -0.085 0.000 1.421 528 H HN 0.332 nan 8.280 nan 0.000 0.533 529 A N 0.725 123.601 122.820 0.093 0.000 1.883 529 A HA -0.274 4.048 4.320 0.003 0.000 0.217 529 A C 1.981 179.583 177.584 0.030 0.000 1.186 529 A CA 2.200 54.273 52.037 0.061 0.000 0.624 529 A CB -0.705 18.312 19.000 0.028 0.000 0.822 529 A HN 0.488 nan 8.150 nan 0.000 0.444 530 D N -0.377 120.025 120.400 0.003 0.000 2.149 530 D HA -0.033 4.609 4.640 0.003 0.000 0.198 530 D C 1.835 178.139 176.300 0.008 0.000 0.990 530 D CA 1.426 55.448 54.000 0.037 0.000 0.839 530 D CB -0.169 40.710 40.800 0.132 0.000 0.948 530 D HN 0.371 nan 8.370 nan 0.000 0.460 531 A N -1.001 121.798 122.820 -0.035 0.000 2.209 531 A HA 0.339 4.661 4.320 0.003 0.000 0.212 531 A C 1.868 179.369 177.584 -0.137 0.000 1.158 531 A CA 1.266 53.272 52.037 -0.052 0.000 0.742 531 A CB -0.559 18.432 19.000 -0.015 0.000 0.790 531 A HN 0.501 nan 8.150 nan 0.000 0.472 532 G N -2.804 105.941 108.800 -0.091 0.000 2.159 532 G HA2 -0.256 3.706 3.960 0.003 0.000 0.227 532 G HA3 -0.256 3.706 3.960 0.003 0.000 0.227 532 G C -0.044 174.746 174.900 -0.183 0.000 0.986 532 G CA -0.004 45.011 45.100 -0.142 0.000 0.651 532 G HN 0.417 nan 8.290 nan 0.000 0.523 533 Y N 1.619 121.918 120.300 -0.001 0.000 2.569 533 Y HA 0.318 4.870 4.550 0.003 0.000 0.332 533 Y C 1.800 177.698 175.900 -0.004 0.000 1.120 533 Y CA 0.663 58.767 58.100 0.005 0.000 1.416 533 Y CB 0.522 39.004 38.460 0.036 0.000 1.210 533 Y HN 0.325 nan 8.280 nan 0.000 0.528 534 E N 2.338 122.599 120.200 0.102 0.000 2.049 534 E HA -0.270 4.082 4.350 0.003 0.000 0.198 534 E C 2.020 178.655 176.600 0.058 0.000 1.007 534 E CA 1.372 57.803 56.400 0.053 0.000 0.809 534 E CB -0.066 29.652 29.700 0.031 0.000 0.749 534 E HN 0.760 nan 8.360 nan 0.000 0.450 535 L N 0.185 121.450 121.223 0.069 0.000 2.079 535 L HA -0.208 4.134 4.340 0.003 0.000 0.210 535 L C 2.336 179.222 176.870 0.027 0.000 1.081 535 L CA 1.238 56.097 54.840 0.032 0.000 0.752 535 L CB -0.265 41.800 42.059 0.011 0.000 0.896 535 L HN 0.152 nan 8.230 nan 0.000 0.433 536 A N -0.086 122.769 122.820 0.057 0.000 1.897 536 A HA -0.139 4.183 4.320 0.003 0.000 0.215 536 A C 2.044 179.643 177.584 0.025 0.000 1.181 536 A CA 1.132 53.194 52.037 0.042 0.000 0.620 536 A CB -0.496 18.567 19.000 0.105 0.000 0.821 536 A HN 0.418 nan 8.150 nan 0.000 0.443 537 I N -0.950 119.642 120.570 0.038 0.000 2.226 537 I HA -0.251 3.921 4.170 0.003 0.000 0.245 537 I C 2.721 178.838 176.117 0.000 0.000 1.100 537 I CA 1.421 62.730 61.300 0.015 0.000 1.374 537 I CB -0.312 37.698 38.000 0.017 0.000 1.057 537 I HN 0.304 nan 8.210 nan 0.000 0.413 538 R N 0.398 120.901 120.500 0.005 0.000 2.080 538 R HA -0.169 4.173 4.340 0.003 0.000 0.236 538 R C 2.358 178.651 176.300 -0.011 0.000 1.137 538 R CA 2.273 58.372 56.100 -0.001 0.000 0.943 538 R CB -0.404 29.899 30.300 0.004 0.000 0.846 538 R HN 0.312 nan 8.270 nan 0.000 0.431 539 T N 0.656 115.200 114.554 -0.017 0.000 2.720 539 T HA -0.152 4.200 4.350 0.003 0.000 0.268 539 T C 1.803 176.453 174.700 -0.084 0.000 1.037 539 T CA 1.398 63.477 62.100 -0.036 0.000 1.144 539 T CB -0.301 68.545 68.868 -0.037 0.000 0.864 539 T HN 0.431 nan 8.240 nan 0.000 0.444 540 A N 1.956 124.720 122.820 -0.094 0.000 1.865 540 A HA -0.164 4.158 4.320 0.003 0.000 0.217 540 A C 2.278 179.813 177.584 -0.081 0.000 1.191 540 A CA 1.706 53.668 52.037 -0.125 0.000 0.623 540 A CB -0.475 18.477 19.000 -0.079 0.000 0.826 540 A HN 0.472 nan 8.150 nan 0.000 0.444 541 K N -0.448 119.927 120.400 -0.040 0.000 2.026 541 K HA -0.173 4.149 4.320 0.003 0.000 0.208 541 K C 2.055 178.647 176.600 -0.013 0.000 1.048 541 K CA 1.641 57.916 56.287 -0.020 0.000 0.929 541 K CB -0.266 32.229 32.500 -0.009 0.000 0.713 541 K HN 0.611 nan 8.250 nan 0.000 0.439 542 E N 0.703 120.896 120.200 -0.011 0.000 2.070 542 E HA -0.174 4.178 4.350 0.003 0.000 0.197 542 E C 1.695 178.306 176.600 0.018 0.000 1.004 542 E CA 1.169 57.573 56.400 0.006 0.000 0.805 542 E CB 0.147 29.855 29.700 0.012 0.000 0.744 542 E HN 0.106 nan 8.360 nan 0.000 0.451 543 K N -0.969 119.431 120.400 -0.001 0.000 2.404 543 K HA 0.069 4.391 4.320 0.003 0.000 0.194 543 K C 0.925 177.557 176.600 0.054 0.000 1.023 543 K CA 0.728 57.046 56.287 0.052 0.000 1.094 543 K CB 1.255 33.781 32.500 0.042 0.000 0.841 543 K HN 0.312 nan 8.250 nan 0.000 0.523 544 G N 1.957 110.761 108.800 0.005 0.000 2.131 544 G HA2 -0.238 3.724 3.960 0.003 0.000 0.223 544 G HA3 -0.238 3.724 3.960 0.003 0.000 0.223 544 G C 0.140 175.046 174.900 0.011 0.000 0.990 544 G CA -0.259 44.855 45.100 0.025 0.000 0.671 544 G HN 0.257 nan 8.290 nan 0.000 0.521 545 I N 1.456 121.991 120.570 -0.058 0.000 2.598 545 I HA 0.181 4.353 4.170 0.003 0.000 0.284 545 I C 0.957 177.064 176.117 -0.016 0.000 1.140 545 I CA -0.234 61.031 61.300 -0.059 0.000 1.420 545 I CB 0.544 38.437 38.000 -0.177 0.000 1.387 545 I HN 0.136 nan 8.210 nan 0.000 0.553 550 L N 0.000 121.231 121.223 0.014 0.000 2.949 550 L HA 0.000 4.342 4.340 0.003 0.000 0.249 550 L CA 0.000 54.846 54.840 0.009 0.000 0.813 550 L CB 0.000 42.064 42.059 0.009 0.000 0.961 550 L HN 0.000 nan 8.230 nan 0.000 0.502