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 2hof_1_B DATA FIRST_RESID 20 DATA SEQUENCE SDEVRKNLMD MFRDRQAFSE HTWKMLLSVC RSWAAWCKLN NRKWFPAEPE DATA SEQUENCE DVRDYLLYLQ ARGLAVKTIQ QHLGQLNMLH RRSGLPRPSD SNAVSLVMRR DATA SEQUENCE IRKENVDAGE RAKQALAFER TDFDQVRSLM ENSDRCQDIR NLAFLGIAYN DATA SEQUENCE TLLRIAEIAR IRVKDISRTD GGRMLIHIGR TATLVSTAGV EKALSLGVTK DATA SEQUENCE LVERWISVSG VADDPNNYLF CRVRKNGVAA PSATSQLSTR ALEGIFEATH DATA SEQUENCE RLIYGAKDDS GQRYLAWSGH SARVGAARDM ARAGVSIPEI MQAGGWTNVN DATA SEQUENCE IVMNYIRNXX XXXXAMVRLL ED 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 20 S HA 0.000 nan 4.470 nan 0.000 0.327 20 S C 0.000 174.608 174.600 0.013 0.000 1.055 20 S CA 0.000 58.200 58.200 0.001 0.000 1.107 20 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 21 D N 1.830 122.238 120.400 0.013 0.000 2.202 21 D HA -0.012 4.628 4.640 0.000 0.000 0.214 21 D C 1.846 178.161 176.300 0.025 0.000 0.967 21 D CA 1.306 55.317 54.000 0.018 0.000 0.871 21 D CB -0.067 40.742 40.800 0.014 0.000 1.020 21 D HN 0.657 nan 8.370 nan 0.000 0.474 22 E N 1.468 121.683 120.200 0.024 0.000 2.077 22 E HA -0.113 4.237 4.350 0.000 0.000 0.193 22 E C 2.447 179.072 176.600 0.041 0.000 0.989 22 E CA 0.637 57.056 56.400 0.031 0.000 0.800 22 E CB -0.809 28.907 29.700 0.026 0.000 0.746 22 E HN 0.102 nan 8.360 nan 0.000 0.452 23 V N 1.830 121.769 119.914 0.041 0.000 2.287 23 V HA -0.268 3.852 4.120 0.000 0.000 0.248 23 V C 2.793 178.930 176.094 0.072 0.000 1.053 23 V CA 2.318 64.656 62.300 0.062 0.000 1.027 23 V CB -0.683 31.176 31.823 0.060 0.000 0.646 23 V HN 0.245 nan 8.190 nan 0.000 0.447 24 R N -0.265 120.268 120.500 0.056 0.000 2.148 24 R HA -0.157 4.183 4.340 0.000 0.000 0.227 24 R C 2.431 178.760 176.300 0.049 0.000 1.103 24 R CA 1.420 57.548 56.100 0.046 0.000 0.983 24 R CB -0.152 30.168 30.300 0.033 0.000 0.874 24 R HN 0.430 nan 8.270 nan 0.000 0.451 25 K N 0.169 120.600 120.400 0.051 0.000 2.031 25 K HA -0.088 4.232 4.320 0.000 0.000 0.205 25 K C 1.483 178.127 176.600 0.075 0.000 1.049 25 K CA 1.213 57.535 56.287 0.058 0.000 0.939 25 K CB -0.021 32.508 32.500 0.048 0.000 0.717 25 K HN 0.162 nan 8.250 nan 0.000 0.438 26 N N 1.399 120.144 118.700 0.074 0.000 2.104 26 N HA -0.175 4.565 4.740 0.000 0.000 0.190 26 N C 1.796 177.371 175.510 0.109 0.000 1.024 26 N CA 0.865 53.968 53.050 0.088 0.000 0.853 26 N CB -0.336 38.198 38.487 0.078 0.000 1.008 26 N HN 0.077 nan 8.380 nan 0.000 0.424 27 L N 0.747 122.027 121.223 0.095 0.000 1.989 27 L HA -0.043 4.297 4.340 0.000 0.000 0.211 27 L C 2.363 179.331 176.870 0.163 0.000 1.071 27 L CA 1.426 56.327 54.840 0.102 0.000 0.749 27 L CB -0.862 41.221 42.059 0.040 0.000 0.890 27 L HN 0.187 nan 8.230 nan 0.000 0.431 28 M N -1.201 118.480 119.600 0.135 0.000 2.319 28 M HA -0.149 4.331 4.480 0.000 0.000 0.265 28 M C 1.532 177.957 176.300 0.209 0.000 1.068 28 M CA 1.160 56.569 55.300 0.183 0.000 1.118 28 M CB -0.116 32.555 32.600 0.118 0.000 1.395 28 M HN 0.137 nan 8.290 nan 0.000 0.435 29 D N 0.043 120.541 120.400 0.164 0.000 2.117 29 D HA -0.203 4.437 4.640 0.000 0.000 0.197 29 D C 1.860 178.283 176.300 0.205 0.000 0.987 29 D CA 1.379 55.471 54.000 0.153 0.000 0.829 29 D CB -0.204 40.671 40.800 0.125 0.000 0.961 29 D HN 0.440 nan 8.370 nan 0.000 0.460 30 M N -0.850 118.912 119.600 0.269 0.000 2.156 30 M HA -0.109 4.371 4.480 0.000 0.000 0.264 30 M C 1.968 178.547 176.300 0.465 0.000 1.067 30 M CA 0.987 56.528 55.300 0.401 0.000 1.131 30 M CB -0.054 32.767 32.600 0.369 0.000 1.368 30 M HN -0.030 nan 8.290 nan 0.000 0.416 31 F N 0.953 121.032 119.950 0.216 0.000 2.102 31 F HA -0.231 4.296 4.527 -0.000 0.000 0.298 31 F C 2.523 178.302 175.800 -0.034 0.000 1.105 31 F CA 1.998 60.001 58.000 0.005 0.000 1.239 31 F CB -0.532 38.449 39.000 -0.032 0.000 0.991 31 F HN 0.091 nan 8.300 nan 0.000 0.474 32 R N 0.144 120.638 120.500 -0.010 0.000 2.091 32 R HA -0.157 4.183 4.340 0.000 0.000 0.238 32 R C 0.320 176.544 176.300 -0.126 0.000 1.136 32 R CA 1.919 57.955 56.100 -0.107 0.000 0.959 32 R CB -0.463 29.863 30.300 0.044 0.000 0.856 32 R HN 0.207 nan 8.270 nan 0.000 0.437 33 D N 0.388 120.788 120.400 -0.000 0.000 3.058 33 D HA 0.025 4.665 4.640 0.000 0.000 0.272 33 D C 0.838 177.217 176.300 0.131 0.000 1.350 33 D CA -0.057 53.962 54.000 0.031 0.000 0.863 33 D CB 0.446 41.282 40.800 0.060 0.000 1.064 33 D HN 0.403 nan 8.370 nan 0.000 0.488 34 R N -0.060 120.443 120.500 0.005 0.000 2.152 34 R HA -0.083 4.257 4.340 0.000 0.000 0.232 34 R C 1.187 177.676 176.300 0.315 0.000 1.117 34 R CA 0.767 56.951 56.100 0.140 0.000 0.981 34 R CB -0.228 29.635 30.300 -0.728 0.000 0.870 34 R HN 0.127 nan 8.270 nan 0.000 0.451 35 Q N 0.502 120.348 119.800 0.077 0.000 2.515 35 Q HA 0.051 4.391 4.340 0.000 0.000 0.212 35 Q C 1.799 177.831 176.000 0.054 0.000 0.970 35 Q CA 0.907 56.750 55.803 0.067 0.000 0.941 35 Q CB 0.275 29.004 28.738 -0.014 0.000 0.998 35 Q HN 0.553 nan 8.270 nan 0.000 0.518 36 A N 0.054 122.884 122.820 0.016 0.000 2.066 36 A HA 0.005 4.325 4.320 0.000 0.000 0.218 36 A C 0.469 177.790 177.584 -0.439 0.000 1.157 36 A CA 0.707 52.590 52.037 -0.256 0.000 0.670 36 A CB 0.073 18.821 19.000 -0.420 0.000 0.804 36 A HN 0.160 nan 8.150 nan 0.000 0.453 37 F N -1.470 118.588 119.950 0.180 0.000 2.556 37 F HA 0.512 5.039 4.527 -0.000 0.000 0.327 37 F C 0.903 176.800 175.800 0.162 0.000 1.059 37 F CA -0.807 57.267 58.000 0.124 0.000 0.953 37 F CB 1.323 40.328 39.000 0.008 0.000 1.227 37 F HN -0.107 nan 8.300 nan 0.000 0.478 38 S N 0.655 116.522 115.700 0.279 0.000 2.568 38 S HA -0.002 4.468 4.470 0.000 0.000 0.282 38 S C 1.259 176.003 174.600 0.240 0.000 1.338 38 S CA -0.202 58.104 58.200 0.177 0.000 1.045 38 S CB 0.387 63.669 63.200 0.137 0.000 0.873 38 S HN 0.764 nan 8.310 nan 0.000 0.516 39 E N 2.706 122.958 120.200 0.086 0.000 2.209 39 E HA -0.246 4.104 4.350 0.000 0.000 0.196 39 E C 1.233 177.886 176.600 0.087 0.000 0.993 39 E CA 1.864 58.312 56.400 0.080 0.000 0.819 39 E CB -0.504 29.136 29.700 -0.100 0.000 0.745 39 E HN 0.931 nan 8.360 nan 0.000 0.477 40 H N 0.413 119.571 119.070 0.146 0.000 2.395 40 H HA 0.008 4.564 4.556 0.000 0.000 0.299 40 H C 1.962 177.326 175.328 0.059 0.000 1.070 40 H CA 1.465 57.568 56.048 0.091 0.000 1.356 40 H CB 0.174 29.972 29.762 0.059 0.000 1.401 40 H HN 0.127 nan 8.280 nan 0.000 0.524 41 T N 0.036 114.670 114.554 0.134 0.000 2.708 41 T HA -0.206 4.144 4.350 0.000 0.000 0.266 41 T C 1.460 176.084 174.700 -0.126 0.000 1.037 41 T CA 1.443 63.510 62.100 -0.055 0.000 1.146 41 T CB -0.475 68.296 68.868 -0.161 0.000 0.865 41 T HN 0.458 nan 8.240 nan 0.000 0.435 42 W N 1.654 122.966 121.300 0.021 0.000 2.338 42 W HA -0.013 4.647 4.660 0.000 0.000 0.304 42 W C 2.633 179.164 176.519 0.020 0.000 1.212 42 W CA 0.756 58.106 57.345 0.008 0.000 1.264 42 W CB -0.182 29.294 29.460 0.027 0.000 1.142 42 W HN 0.153 nan 8.180 nan 0.000 0.512 43 K N -0.423 120.134 120.400 0.261 0.000 2.063 43 K HA -0.230 4.091 4.320 0.000 0.000 0.208 43 K C 1.937 178.598 176.600 0.101 0.000 1.048 43 K CA 1.501 57.891 56.287 0.172 0.000 0.928 43 K CB -0.265 32.342 32.500 0.179 0.000 0.713 43 K HN 0.042 nan 8.250 nan 0.000 0.442 44 M N 0.707 120.345 119.600 0.063 0.000 2.236 44 M HA -0.089 4.391 4.480 0.000 0.000 0.266 44 M C 2.130 178.406 176.300 -0.040 0.000 1.070 44 M CA 0.961 56.257 55.300 -0.006 0.000 1.137 44 M CB -0.874 31.712 32.600 -0.024 0.000 1.378 44 M HN 0.240 nan 8.290 nan 0.000 0.426 45 L N 0.263 121.460 121.223 -0.043 0.000 1.989 45 L HA -0.249 4.091 4.340 0.000 0.000 0.211 45 L C 2.182 179.064 176.870 0.020 0.000 1.071 45 L CA 1.736 56.546 54.840 -0.050 0.000 0.749 45 L CB -0.435 41.550 42.059 -0.123 0.000 0.890 45 L HN 0.263 nan 8.230 nan 0.000 0.431 46 L N -0.926 120.341 121.223 0.073 0.000 2.083 46 L HA -0.212 4.128 4.340 0.000 0.000 0.209 46 L C 2.819 179.706 176.870 0.028 0.000 1.083 46 L CA 1.319 56.200 54.840 0.067 0.000 0.752 46 L CB -0.645 41.473 42.059 0.099 0.000 0.899 46 L HN 0.313 nan 8.230 nan 0.000 0.433 47 S N -0.200 115.515 115.700 0.024 0.000 2.355 47 S HA -0.132 4.338 4.470 0.000 0.000 0.222 47 S C 1.986 176.590 174.600 0.006 0.000 1.031 47 S CA 1.270 59.480 58.200 0.016 0.000 0.993 47 S CB -0.123 63.084 63.200 0.011 0.000 0.859 47 S HN 0.165 nan 8.310 nan 0.000 0.453 48 V N 1.250 121.127 119.914 -0.062 0.000 2.295 48 V HA -0.200 3.920 4.120 0.000 0.000 0.246 48 V C 2.727 178.889 176.094 0.112 0.000 1.049 48 V CA 1.851 64.109 62.300 -0.071 0.000 1.024 48 V CB -1.129 30.579 31.823 -0.191 0.000 0.648 48 V HN 0.670 nan 8.190 nan 0.000 0.447 49 C N -0.486 118.862 119.300 0.080 0.000 2.398 49 C HA -0.210 4.250 4.460 0.000 0.000 0.276 49 C C 2.915 177.853 174.990 -0.088 0.000 1.222 49 C CA 1.384 60.439 59.018 0.061 0.000 1.746 49 C CB -1.175 26.571 27.740 0.009 0.000 2.039 49 C HN 0.503 nan 8.230 nan 0.000 0.470 50 R N 0.493 120.953 120.500 -0.068 0.000 2.112 50 R HA -0.200 4.141 4.340 0.000 0.000 0.242 50 R C 2.546 178.849 176.300 0.005 0.000 1.137 50 R CA 2.143 58.200 56.100 -0.072 0.000 0.944 50 R CB -0.556 29.736 30.300 -0.012 0.000 0.857 50 R HN 0.586 nan 8.270 nan 0.000 0.435 51 S N -0.136 115.651 115.700 0.146 0.000 2.387 51 S HA -0.160 4.310 4.470 0.000 0.000 0.226 51 S C 1.669 176.476 174.600 0.346 0.000 1.026 51 S CA 0.906 59.288 58.200 0.302 0.000 0.972 51 S CB -0.352 63.133 63.200 0.475 0.000 0.814 51 S HN 0.615 nan 8.310 nan 0.000 0.477 52 W N 1.976 123.282 121.300 0.010 0.000 2.379 52 W HA -0.091 4.569 4.660 0.000 0.000 0.307 52 W C 2.228 178.704 176.519 -0.072 0.000 1.200 52 W CA 1.172 58.336 57.345 -0.301 0.000 1.297 52 W CB -0.763 28.523 29.460 -0.290 0.000 1.140 52 W HN 0.439 nan 8.180 nan 0.000 0.507 53 A N 1.407 124.037 122.820 -0.316 0.000 1.940 53 A HA -0.146 4.174 4.320 0.000 0.000 0.219 53 A C 2.161 179.554 177.584 -0.318 0.000 1.176 53 A CA 2.815 54.535 52.037 -0.528 0.000 0.631 53 A CB -1.321 17.199 19.000 -0.799 0.000 0.814 53 A HN 0.401 nan 8.150 nan 0.000 0.446 54 A N -1.732 120.994 122.820 -0.156 0.000 1.898 54 A HA -0.130 4.190 4.320 0.000 0.000 0.216 54 A C 1.999 179.535 177.584 -0.081 0.000 1.181 54 A CA 1.476 53.465 52.037 -0.080 0.000 0.620 54 A CB -0.879 18.135 19.000 0.024 0.000 0.819 54 A HN 0.860 nan 8.150 nan 0.000 0.442 55 W N 0.148 121.328 121.300 -0.200 0.000 2.358 55 W HA -0.218 4.442 4.660 0.000 0.000 0.303 55 W C 2.248 178.562 176.519 -0.342 0.000 1.208 55 W CA 1.772 58.962 57.345 -0.259 0.000 1.274 55 W CB -0.532 28.851 29.460 -0.129 0.000 1.138 55 W HN 0.356 nan 8.180 nan 0.000 0.515 56 C N 0.465 119.552 119.300 -0.355 0.000 2.413 56 C HA -0.192 4.268 4.460 0.000 0.000 0.276 56 C C 2.720 177.458 174.990 -0.421 0.000 1.236 56 C CA 1.646 60.367 59.018 -0.495 0.000 1.735 56 C CB -1.362 26.089 27.740 -0.482 0.000 2.031 56 C HN 0.397 nan 8.230 nan 0.000 0.474 57 K N 0.133 120.344 120.400 -0.314 0.000 2.097 57 K HA -0.164 4.156 4.320 0.000 0.000 0.206 57 K C 1.824 178.265 176.600 -0.264 0.000 1.049 57 K CA 1.214 57.360 56.287 -0.235 0.000 0.933 57 K CB -0.279 32.115 32.500 -0.177 0.000 0.717 57 K HN 0.294 nan 8.250 nan 0.000 0.442 58 L N 1.440 122.459 121.223 -0.340 0.000 2.275 58 L HA -0.071 4.269 4.340 0.000 0.000 0.215 58 L C 0.855 177.479 176.870 -0.411 0.000 1.119 58 L CA 1.474 56.110 54.840 -0.341 0.000 0.790 58 L CB -0.059 41.781 42.059 -0.366 0.000 0.919 58 L HN 0.228 nan 8.230 nan 0.000 0.443 59 N N -0.634 117.727 118.700 -0.565 0.000 2.200 59 N HA 0.012 4.752 4.740 0.000 0.000 0.224 59 N C -0.203 175.094 175.510 -0.356 0.000 1.179 59 N CA 0.007 52.736 53.050 -0.535 0.000 0.877 59 N CB 0.190 38.131 38.487 -0.911 0.000 1.072 59 N HN 0.168 nan 8.380 nan 0.000 0.519 60 N N 2.159 120.689 118.700 -0.284 0.000 2.614 60 N HA -0.201 4.539 4.740 0.000 0.000 0.276 60 N C -1.240 174.178 175.510 -0.153 0.000 1.119 60 N CA 0.742 53.684 53.050 -0.181 0.000 0.742 60 N CB -0.453 37.959 38.487 -0.124 0.000 0.900 60 N HN 0.227 nan 8.380 nan 0.000 0.549 61 R N 1.175 121.573 120.500 -0.169 0.000 2.795 61 R HA 0.321 4.662 4.340 0.000 0.000 0.275 61 R C -0.204 176.074 176.300 -0.037 0.000 0.981 61 R CA -0.912 55.129 56.100 -0.099 0.000 0.917 61 R CB 1.218 31.444 30.300 -0.124 0.000 1.202 61 R HN 0.227 nan 8.270 nan 0.000 0.469 62 K N 2.844 123.259 120.400 0.024 0.000 2.383 62 K HA 0.042 4.362 4.320 0.000 0.000 0.286 62 K C 0.984 177.662 176.600 0.131 0.000 1.051 62 K CA -0.056 56.269 56.287 0.063 0.000 0.974 62 K CB 0.571 33.089 32.500 0.031 0.000 0.968 62 K HN 0.631 nan 8.250 nan 0.000 0.475 63 W N 5.987 127.299 121.300 0.020 0.000 2.576 63 W HA 0.035 4.695 4.660 -0.000 0.000 0.275 63 W C -0.247 176.624 176.519 0.587 0.000 1.241 63 W CA -0.128 57.275 57.345 0.096 0.000 1.328 63 W CB -0.146 29.195 29.460 -0.199 0.000 1.092 63 W HN 0.279 nan 8.180 nan 0.000 0.586 64 F N 2.827 122.269 119.950 -0.845 0.000 2.457 64 F HA 0.511 5.038 4.527 0.000 0.000 0.330 64 F C -1.681 173.971 175.800 -0.246 0.000 1.069 64 F CA -2.947 54.615 58.000 -0.730 0.000 1.009 64 F CB -0.247 38.016 39.000 -1.229 0.000 1.276 64 F HN -0.405 nan 8.300 nan 0.000 0.492 65 P HA -0.181 nan 4.420 nan 0.000 0.237 65 P C -1.392 175.867 177.300 -0.069 0.000 1.046 65 P CA 0.577 63.317 63.100 -0.601 0.000 0.791 65 P CB -0.731 30.722 31.700 -0.411 0.000 0.660 66 A N 4.096 127.069 122.820 0.255 0.000 2.401 66 A HA 0.264 4.584 4.320 0.000 0.000 0.259 66 A C 0.601 178.253 177.584 0.113 0.000 1.103 66 A CA -0.295 51.941 52.037 0.330 0.000 0.789 66 A CB 0.322 19.496 19.000 0.289 0.000 1.035 66 A HN 0.363 nan 8.150 nan 0.000 0.491 67 E N 2.919 123.233 120.200 0.191 0.000 2.259 67 E HA 0.202 4.552 4.350 0.000 0.000 0.281 67 E C -1.720 174.933 176.600 0.088 0.000 1.027 67 E CA -1.962 54.502 56.400 0.107 0.000 0.838 67 E CB 0.967 30.745 29.700 0.130 0.000 1.066 67 E HN 0.350 nan 8.360 nan 0.000 0.401 68 P HA -0.185 nan 4.420 nan 0.000 0.215 68 P C 0.997 178.320 177.300 0.038 0.000 1.157 68 P CA 1.246 64.338 63.100 -0.013 0.000 0.874 68 P CB 0.444 32.130 31.700 -0.023 0.000 0.790 69 E N -0.395 119.847 120.200 0.071 0.000 2.110 69 E HA -0.175 4.175 4.350 0.000 0.000 0.193 69 E C 1.606 178.308 176.600 0.169 0.000 0.988 69 E CA 1.179 57.639 56.400 0.100 0.000 0.804 69 E CB -0.776 28.981 29.700 0.096 0.000 0.745 69 E HN 0.334 nan 8.360 nan 0.000 0.458 70 D N 0.245 120.795 120.400 0.251 0.000 2.097 70 D HA -0.099 4.541 4.640 0.000 0.000 0.197 70 D C 2.179 178.689 176.300 0.350 0.000 0.984 70 D CA 0.642 54.905 54.000 0.439 0.000 0.826 70 D CB -0.328 40.841 40.800 0.615 0.000 0.973 70 D HN -0.005 nan 8.370 nan 0.000 0.460 71 V N 1.132 121.180 119.914 0.223 0.000 2.392 71 V HA -0.251 3.869 4.120 0.000 0.000 0.249 71 V C 2.544 178.643 176.094 0.008 0.000 1.059 71 V CA 1.706 63.982 62.300 -0.040 0.000 1.051 71 V CB -0.478 31.196 31.823 -0.247 0.000 0.658 71 V HN 0.161 nan 8.190 nan 0.000 0.455 72 R N 0.078 120.591 120.500 0.022 0.000 2.073 72 R HA -0.192 4.148 4.340 0.000 0.000 0.234 72 R C 2.106 178.413 176.300 0.011 0.000 1.134 72 R CA 2.110 58.216 56.100 0.009 0.000 0.952 72 R CB -0.434 29.881 30.300 0.025 0.000 0.850 72 R HN 0.483 nan 8.270 nan 0.000 0.433 73 D N -0.316 120.119 120.400 0.058 0.000 2.133 73 D HA -0.222 4.418 4.640 0.000 0.000 0.195 73 D C 1.627 177.873 176.300 -0.090 0.000 0.997 73 D CA 1.279 55.335 54.000 0.093 0.000 0.840 73 D CB -0.461 40.536 40.800 0.327 0.000 0.947 73 D HN 0.314 nan 8.370 nan 0.000 0.452 74 Y N 1.446 121.372 120.300 -0.623 0.000 2.181 74 Y HA -0.146 4.404 4.550 0.000 0.000 0.288 74 Y C 2.195 177.938 175.900 -0.262 0.000 1.146 74 Y CA 1.259 58.840 58.100 -0.865 0.000 1.164 74 Y CB -0.462 37.560 38.460 -0.731 0.000 0.982 74 Y HN -0.075 nan 8.280 nan 0.000 0.515 75 L N -0.608 120.445 121.223 -0.282 0.000 2.056 75 L HA -0.229 4.111 4.340 0.000 0.000 0.207 75 L C 2.477 179.217 176.870 -0.217 0.000 1.078 75 L CA 1.158 55.818 54.840 -0.300 0.000 0.749 75 L CB -0.720 41.246 42.059 -0.155 0.000 0.901 75 L HN 0.270 nan 8.230 nan 0.000 0.433 76 L N -1.268 119.889 121.223 -0.110 0.000 2.083 76 L HA -0.264 4.076 4.340 0.000 0.000 0.209 76 L C 2.677 179.529 176.870 -0.030 0.000 1.083 76 L CA 1.298 56.108 54.840 -0.050 0.000 0.752 76 L CB -0.629 41.439 42.059 0.015 0.000 0.899 76 L HN 0.240 nan 8.230 nan 0.000 0.433 77 Y N 0.828 121.040 120.300 -0.146 0.000 2.145 77 Y HA -0.243 4.307 4.550 0.000 0.000 0.286 77 Y C 2.304 178.098 175.900 -0.178 0.000 1.145 77 Y CA 1.517 59.560 58.100 -0.095 0.000 1.148 77 Y CB -0.268 38.163 38.460 -0.049 0.000 0.981 77 Y HN -0.015 nan 8.280 nan 0.000 0.507 78 L N 0.325 121.268 121.223 -0.466 0.000 2.042 78 L HA -0.271 4.069 4.340 0.000 0.000 0.210 78 L C 2.742 179.389 176.870 -0.371 0.000 1.076 78 L CA 1.926 56.443 54.840 -0.539 0.000 0.749 78 L CB -0.821 40.878 42.059 -0.600 0.000 0.893 78 L HN 0.348 nan 8.230 nan 0.000 0.432 79 Q N 0.304 119.945 119.800 -0.266 0.000 2.061 79 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 79 Q C 2.267 178.167 176.000 -0.167 0.000 0.984 79 Q CA 1.976 57.670 55.803 -0.180 0.000 0.846 79 Q CB -0.090 28.573 28.738 -0.125 0.000 0.902 79 Q HN 0.537 nan 8.270 nan 0.000 0.421 80 A N 0.721 123.437 122.820 -0.172 0.000 2.067 80 A HA -0.114 4.206 4.320 0.000 0.000 0.219 80 A C 1.836 179.311 177.584 -0.182 0.000 1.158 80 A CA 0.940 52.895 52.037 -0.138 0.000 0.661 80 A CB -0.314 18.638 19.000 -0.080 0.000 0.801 80 A HN 0.320 nan 8.150 nan 0.000 0.452 81 R N -1.107 119.216 120.500 -0.294 0.000 2.323 81 R HA 0.129 4.469 4.340 0.000 0.000 0.198 81 R C 1.197 177.391 176.300 -0.176 0.000 0.988 81 R CA 0.498 56.437 56.100 -0.268 0.000 1.041 81 R CB -0.236 29.830 30.300 -0.390 0.000 0.926 81 R HN 0.671 nan 8.270 nan 0.000 0.476 82 G N 1.185 109.893 108.800 -0.152 0.000 2.147 82 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 82 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 82 G C 0.093 174.928 174.900 -0.109 0.000 1.005 82 G CA -0.224 44.810 45.100 -0.109 0.000 0.713 82 G HN 0.178 nan 8.290 nan 0.000 0.515 83 L N 0.429 121.566 121.223 -0.144 0.000 2.417 83 L HA 0.585 4.925 4.340 0.000 0.000 0.268 83 L C 1.362 178.170 176.870 -0.104 0.000 1.158 83 L CA -0.218 54.543 54.840 -0.131 0.000 0.819 83 L CB 0.893 42.840 42.059 -0.188 0.000 1.112 83 L HN 0.361 nan 8.230 nan 0.000 0.458 84 A N 2.467 125.243 122.820 -0.074 0.000 2.445 84 A HA 0.192 4.512 4.320 0.000 0.000 0.242 84 A C 1.259 178.809 177.584 -0.057 0.000 1.075 84 A CA -0.453 51.552 52.037 -0.053 0.000 0.777 84 A CB 0.555 19.537 19.000 -0.030 0.000 1.013 84 A HN 0.620 nan 8.150 nan 0.000 0.493 85 V N 2.303 122.189 119.914 -0.048 0.000 2.317 85 V HA -0.274 3.846 4.120 0.000 0.000 0.251 85 V C 2.487 178.561 176.094 -0.033 0.000 1.065 85 V CA 2.518 64.790 62.300 -0.046 0.000 1.049 85 V CB -0.724 31.077 31.823 -0.037 0.000 0.651 85 V HN 0.947 nan 8.190 nan 0.000 0.450 86 K N -0.696 119.692 120.400 -0.019 0.000 2.217 86 K HA -0.111 4.209 4.320 0.000 0.000 0.202 86 K C 2.210 178.818 176.600 0.014 0.000 1.051 86 K CA 1.562 57.846 56.287 -0.004 0.000 0.952 86 K CB -0.233 32.267 32.500 -0.000 0.000 0.736 86 K HN 0.524 nan 8.250 nan 0.000 0.453 87 T N 1.644 116.204 114.554 0.011 0.000 2.737 87 T HA -0.062 4.288 4.350 0.000 0.000 0.265 87 T C 1.890 176.637 174.700 0.077 0.000 1.038 87 T CA 0.987 63.122 62.100 0.057 0.000 1.144 87 T CB -0.086 68.786 68.868 0.006 0.000 0.866 87 T HN 0.134 nan 8.240 nan 0.000 0.434 88 I N 1.069 121.613 120.570 -0.043 0.000 2.315 88 I HA -0.196 3.974 4.170 0.000 0.000 0.248 88 I C 2.761 178.877 176.117 -0.002 0.000 1.117 88 I CA 1.277 62.519 61.300 -0.095 0.000 1.404 88 I CB -0.443 37.470 38.000 -0.145 0.000 1.071 88 I HN 0.277 nan 8.210 nan 0.000 0.419 89 Q N 0.173 119.975 119.800 0.003 0.000 2.084 89 Q HA -0.296 4.044 4.340 0.000 0.000 0.202 89 Q C 2.208 178.229 176.000 0.034 0.000 0.978 89 Q CA 1.627 57.436 55.803 0.009 0.000 0.844 89 Q CB -0.190 28.546 28.738 -0.004 0.000 0.898 89 Q HN 0.398 nan 8.270 nan 0.000 0.426 90 Q N 0.138 119.976 119.800 0.062 0.000 2.096 90 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 90 Q C 1.675 177.705 176.000 0.051 0.000 0.982 90 Q CA 1.665 57.498 55.803 0.050 0.000 0.850 90 Q CB -0.090 28.678 28.738 0.050 0.000 0.901 90 Q HN 0.535 nan 8.270 nan 0.000 0.422 91 H N -0.881 118.197 119.070 0.013 0.000 2.326 91 H HA -0.118 4.438 4.556 0.000 0.000 0.301 91 H C 1.978 177.325 175.328 0.031 0.000 1.081 91 H CA 1.369 57.458 56.048 0.068 0.000 1.334 91 H CB -0.026 29.806 29.762 0.116 0.000 1.385 91 H HN 0.275 nan 8.280 nan 0.000 0.504 92 L N 0.985 122.276 121.223 0.113 0.000 2.012 92 L HA -0.075 4.265 4.340 0.000 0.000 0.210 92 L C 2.586 179.444 176.870 -0.020 0.000 1.073 92 L CA 2.029 56.874 54.840 0.008 0.000 0.748 92 L CB -1.052 40.998 42.059 -0.014 0.000 0.891 92 L HN 0.231 nan 8.230 nan 0.000 0.431 93 G N -1.604 107.190 108.800 -0.010 0.000 2.422 93 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 93 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 93 G C 1.425 176.299 174.900 -0.043 0.000 1.146 93 G CA 0.531 45.615 45.100 -0.027 0.000 0.769 93 G HN 0.431 nan 8.290 nan 0.000 0.547 94 Q N -0.304 119.467 119.800 -0.048 0.000 2.079 94 Q HA 0.018 4.358 4.340 0.000 0.000 0.200 94 Q C 2.701 178.681 176.000 -0.033 0.000 0.974 94 Q CA 0.586 56.347 55.803 -0.070 0.000 0.840 94 Q CB -0.534 28.153 28.738 -0.085 0.000 0.898 94 Q HN 0.353 nan 8.270 nan 0.000 0.430 95 L N 1.515 122.725 121.223 -0.022 0.000 2.046 95 L HA -0.148 4.192 4.340 0.000 0.000 0.208 95 L C 1.877 178.813 176.870 0.109 0.000 1.077 95 L CA 1.500 56.350 54.840 0.017 0.000 0.747 95 L CB -1.305 40.645 42.059 -0.182 0.000 0.896 95 L HN 0.204 nan 8.230 nan 0.000 0.432 96 N N -0.881 117.817 118.700 -0.002 0.000 2.104 96 N HA -0.235 4.505 4.740 0.000 0.000 0.190 96 N C 1.893 177.430 175.510 0.045 0.000 1.024 96 N CA 1.456 54.508 53.050 0.003 0.000 0.853 96 N CB -0.306 38.163 38.487 -0.030 0.000 1.008 96 N HN 0.346 nan 8.380 nan 0.000 0.424 97 M N -0.023 119.574 119.600 -0.005 0.000 2.132 97 M HA -0.114 4.367 4.480 0.000 0.000 0.263 97 M C 1.929 178.201 176.300 -0.047 0.000 1.065 97 M CA 1.166 56.433 55.300 -0.055 0.000 1.122 97 M CB -0.069 32.441 32.600 -0.149 0.000 1.365 97 M HN 0.106 nan 8.290 nan 0.000 0.411 98 L N 0.243 121.451 121.223 -0.025 0.000 2.042 98 L HA -0.251 4.089 4.340 0.000 0.000 0.210 98 L C 2.316 179.194 176.870 0.013 0.000 1.076 98 L CA 1.987 56.793 54.840 -0.055 0.000 0.749 98 L CB -0.932 41.085 42.059 -0.070 0.000 0.893 98 L HN 0.393 nan 8.230 nan 0.000 0.432 99 H N -1.101 118.029 119.070 0.100 0.000 2.372 99 H HA -0.077 4.479 4.556 0.000 0.000 0.301 99 H C 2.312 177.674 175.328 0.056 0.000 1.065 99 H CA 1.399 57.518 56.048 0.119 0.000 1.364 99 H CB 0.104 29.895 29.762 0.049 0.000 1.406 99 H HN 0.327 nan 8.280 nan 0.000 0.521 100 R N 1.342 121.926 120.500 0.139 0.000 2.081 100 R HA -0.066 4.274 4.340 0.000 0.000 0.235 100 R C 2.070 178.408 176.300 0.063 0.000 1.131 100 R CA 1.097 57.243 56.100 0.077 0.000 0.960 100 R CB 0.132 30.460 30.300 0.047 0.000 0.856 100 R HN 0.213 nan 8.270 nan 0.000 0.436 101 R N -0.591 119.936 120.500 0.046 0.000 2.299 101 R HA 0.094 4.434 4.340 0.000 0.000 0.197 101 R C 1.741 178.078 176.300 0.062 0.000 0.971 101 R CA 0.497 56.625 56.100 0.047 0.000 1.030 101 R CB 0.282 30.587 30.300 0.008 0.000 0.932 101 R HN 0.121 nan 8.270 nan 0.000 0.477 102 S N -0.312 115.432 115.700 0.074 0.000 2.478 102 S HA 0.078 4.548 4.470 0.000 0.000 0.222 102 S C 1.222 175.870 174.600 0.079 0.000 1.008 102 S CA 0.878 59.137 58.200 0.098 0.000 0.928 102 S CB 0.583 63.894 63.200 0.184 0.000 0.781 102 S HN 0.649 nan 8.310 nan 0.000 0.518 103 G N 0.983 109.824 108.800 0.069 0.000 2.130 103 G HA2 -0.173 3.787 3.960 0.000 0.000 0.216 103 G HA3 -0.173 3.787 3.960 0.000 0.000 0.216 103 G C -0.198 174.727 174.900 0.042 0.000 0.999 103 G CA -0.195 44.936 45.100 0.051 0.000 0.686 103 G HN 0.392 nan 8.290 nan 0.000 0.515 104 L N 0.025 121.283 121.223 0.059 0.000 2.334 104 L HA 0.599 4.939 4.340 0.000 0.000 0.270 104 L C -1.985 174.923 176.870 0.064 0.000 1.018 104 L CA -2.658 52.212 54.840 0.050 0.000 0.811 104 L CB 1.702 43.790 42.059 0.049 0.000 1.271 104 L HN -0.135 nan 8.230 nan 0.000 0.443 105 P HA 0.172 nan 4.420 nan 0.000 0.271 105 P C -1.004 176.282 177.300 -0.023 0.000 1.220 105 P CA -0.324 62.776 63.100 0.000 0.000 0.768 105 P CB 0.429 32.114 31.700 -0.024 0.000 0.848 106 R N 4.987 125.467 120.500 -0.032 0.000 2.694 106 R HA 0.078 4.418 4.340 0.000 0.000 0.268 106 R C -1.301 174.890 176.300 -0.182 0.000 1.061 106 R CA -0.918 55.129 56.100 -0.089 0.000 1.133 106 R CB -0.607 29.663 30.300 -0.049 0.000 1.020 106 R HN 0.390 nan 8.270 nan 0.000 0.475 107 P HA -0.135 nan 4.420 nan 0.000 0.216 107 P C 0.614 177.827 177.300 -0.145 0.000 1.150 107 P CA 1.394 64.339 63.100 -0.259 0.000 0.837 107 P CB 0.241 31.751 31.700 -0.315 0.000 0.786 108 S N -0.819 114.814 115.700 -0.113 0.000 2.555 108 S HA -0.089 4.381 4.470 0.000 0.000 0.230 108 S C 1.242 175.809 174.600 -0.056 0.000 0.978 108 S CA 0.753 58.910 58.200 -0.073 0.000 0.934 108 S CB -0.849 62.317 63.200 -0.057 0.000 0.766 108 S HN 0.218 nan 8.310 nan 0.000 0.533 109 D N 1.693 122.057 120.400 -0.060 0.000 2.350 109 D HA -0.007 4.633 4.640 0.000 0.000 0.216 109 D C 0.980 177.257 176.300 -0.040 0.000 0.968 109 D CA 0.381 54.355 54.000 -0.043 0.000 0.894 109 D CB -0.032 40.744 40.800 -0.040 0.000 0.909 109 D HN 0.455 nan 8.370 nan 0.000 0.520 110 S N 0.018 115.690 115.700 -0.048 0.000 2.525 110 S HA 0.218 4.688 4.470 0.000 0.000 0.290 110 S C 1.072 175.654 174.600 -0.030 0.000 1.152 110 S CA -0.790 57.389 58.200 -0.036 0.000 1.072 110 S CB 1.937 65.113 63.200 -0.039 0.000 1.027 110 S HN -0.180 nan 8.310 nan 0.000 0.500 111 N N 2.281 120.968 118.700 -0.021 0.000 2.149 111 N HA -0.114 4.626 4.740 0.000 0.000 0.188 111 N C 2.021 177.521 175.510 -0.016 0.000 1.019 111 N CA 1.626 54.666 53.050 -0.017 0.000 0.857 111 N CB -1.063 37.417 38.487 -0.011 0.000 0.997 111 N HN 0.856 nan 8.380 nan 0.000 0.426 112 A N 0.598 123.410 122.820 -0.013 0.000 1.917 112 A HA -0.129 4.191 4.320 0.000 0.000 0.219 112 A C 2.519 180.093 177.584 -0.016 0.000 1.182 112 A CA 1.678 53.710 52.037 -0.008 0.000 0.633 112 A CB -0.706 18.295 19.000 0.002 0.000 0.819 112 A HN 0.139 nan 8.150 nan 0.000 0.448 113 V N 0.207 120.104 119.914 -0.029 0.000 2.379 113 V HA -0.148 3.972 4.120 0.000 0.000 0.243 113 V C 2.962 179.032 176.094 -0.040 0.000 1.035 113 V CA 2.100 64.375 62.300 -0.042 0.000 1.035 113 V CB -0.576 31.207 31.823 -0.067 0.000 0.673 113 V HN 0.810 nan 8.190 nan 0.000 0.457 114 S N 0.145 115.823 115.700 -0.036 0.000 2.383 114 S HA -0.107 4.363 4.470 0.000 0.000 0.227 114 S C 2.006 176.590 174.600 -0.026 0.000 1.026 114 S CA 1.345 59.525 58.200 -0.032 0.000 0.981 114 S CB -0.557 62.626 63.200 -0.029 0.000 0.818 114 S HN 0.485 nan 8.310 nan 0.000 0.472 115 L N 0.721 121.930 121.223 -0.022 0.000 2.093 115 L HA 0.022 4.362 4.340 0.000 0.000 0.208 115 L C 2.819 179.677 176.870 -0.020 0.000 1.085 115 L CA 1.021 55.850 54.840 -0.018 0.000 0.755 115 L CB -0.602 41.449 42.059 -0.013 0.000 0.904 115 L HN 0.301 nan 8.230 nan 0.000 0.435 116 V N -0.281 119.620 119.914 -0.022 0.000 2.427 116 V HA -0.304 3.816 4.120 0.000 0.000 0.248 116 V C 2.461 178.535 176.094 -0.033 0.000 1.051 116 V CA 1.679 63.965 62.300 -0.024 0.000 1.048 116 V CB 0.103 31.912 31.823 -0.023 0.000 0.666 116 V HN 0.384 nan 8.190 nan 0.000 0.456 117 M N 0.029 119.607 119.600 -0.037 0.000 2.086 117 M HA -0.130 4.350 4.480 0.000 0.000 0.261 117 M C 2.147 178.426 176.300 -0.035 0.000 1.067 117 M CA 1.883 57.159 55.300 -0.040 0.000 1.116 117 M CB -0.600 31.976 32.600 -0.040 0.000 1.348 117 M HN 0.200 nan 8.290 nan 0.000 0.407 118 R N -0.874 119.609 120.500 -0.029 0.000 2.080 118 R HA -0.187 4.153 4.340 0.000 0.000 0.236 118 R C 2.469 178.754 176.300 -0.025 0.000 1.137 118 R CA 1.919 58.004 56.100 -0.025 0.000 0.943 118 R CB -0.730 29.558 30.300 -0.021 0.000 0.846 118 R HN 0.451 nan 8.270 nan 0.000 0.431 119 R N 1.214 121.700 120.500 -0.024 0.000 2.080 119 R HA -0.159 4.181 4.340 0.000 0.000 0.236 119 R C 2.257 178.540 176.300 -0.028 0.000 1.137 119 R CA 1.697 57.784 56.100 -0.023 0.000 0.943 119 R CB -0.365 29.924 30.300 -0.019 0.000 0.846 119 R HN 0.189 nan 8.270 nan 0.000 0.431 120 I N 0.520 121.069 120.570 -0.035 0.000 2.163 120 I HA -0.319 3.851 4.170 0.000 0.000 0.243 120 I C 2.913 179.005 176.117 -0.042 0.000 1.085 120 I CA 1.516 62.789 61.300 -0.045 0.000 1.347 120 I CB -0.387 37.576 38.000 -0.061 0.000 1.044 120 I HN 0.301 nan 8.210 nan 0.000 0.408 121 R N 1.560 122.037 120.500 -0.038 0.000 2.082 121 R HA -0.227 4.113 4.340 0.000 0.000 0.234 121 R C 2.287 178.570 176.300 -0.029 0.000 1.136 121 R CA 1.898 57.977 56.100 -0.034 0.000 0.935 121 R CB -0.140 30.142 30.300 -0.030 0.000 0.842 121 R HN 0.272 nan 8.270 nan 0.000 0.430 122 K N 0.123 120.507 120.400 -0.026 0.000 2.097 122 K HA -0.153 4.167 4.320 0.000 0.000 0.206 122 K C 2.111 178.697 176.600 -0.022 0.000 1.049 122 K CA 1.876 58.149 56.287 -0.022 0.000 0.933 122 K CB -0.060 32.428 32.500 -0.019 0.000 0.717 122 K HN 0.407 nan 8.250 nan 0.000 0.442 123 E N 0.609 120.795 120.200 -0.024 0.000 2.106 123 E HA -0.127 4.223 4.350 0.000 0.000 0.192 123 E C 1.746 178.331 176.600 -0.026 0.000 0.984 123 E CA 0.894 57.280 56.400 -0.023 0.000 0.806 123 E CB -0.015 29.670 29.700 -0.024 0.000 0.750 123 E HN 0.252 nan 8.360 nan 0.000 0.458 124 N N 0.266 118.948 118.700 -0.031 0.000 2.171 124 N HA -0.107 4.633 4.740 0.000 0.000 0.184 124 N C 1.840 177.335 175.510 -0.026 0.000 1.021 124 N CA 0.644 53.675 53.050 -0.032 0.000 0.854 124 N CB -0.282 38.181 38.487 -0.040 0.000 0.994 124 N HN -0.052 nan 8.380 nan 0.000 0.426 125 V N 1.557 121.456 119.914 -0.024 0.000 2.261 125 V HA -0.224 3.896 4.120 0.000 0.000 0.246 125 V C 1.434 177.517 176.094 -0.018 0.000 1.047 125 V CA 1.793 64.081 62.300 -0.021 0.000 1.015 125 V CB -0.559 31.252 31.823 -0.021 0.000 0.642 125 V HN 0.240 nan 8.190 nan 0.000 0.446 126 D N 0.675 121.065 120.400 -0.018 0.000 2.190 126 D HA -0.142 4.498 4.640 0.000 0.000 0.200 126 D C 1.895 178.186 176.300 -0.015 0.000 0.992 126 D CA 1.617 55.607 54.000 -0.016 0.000 0.854 126 D CB -0.339 40.452 40.800 -0.015 0.000 0.936 126 D HN 0.490 nan 8.370 nan 0.000 0.462 127 A N -0.539 122.270 122.820 -0.017 0.000 2.259 127 A HA 0.428 4.748 4.320 0.000 0.000 0.208 127 A C 1.674 179.248 177.584 -0.016 0.000 1.201 127 A CA 0.935 52.962 52.037 -0.017 0.000 0.824 127 A CB -0.364 18.625 19.000 -0.020 0.000 0.838 127 A HN 0.260 nan 8.150 nan 0.000 0.485 128 G N -0.644 108.147 108.800 -0.015 0.000 2.132 128 G HA2 -0.238 3.722 3.960 0.000 0.000 0.234 128 G HA3 -0.238 3.722 3.960 0.000 0.000 0.234 128 G C -0.059 174.834 174.900 -0.013 0.000 0.989 128 G CA 0.247 45.340 45.100 -0.013 0.000 0.676 128 G HN 0.738 nan 8.290 nan 0.000 0.522 129 E N 0.806 120.996 120.200 -0.016 0.000 2.344 129 E HA 0.408 4.758 4.350 0.000 0.000 0.270 129 E C 0.349 176.942 176.600 -0.011 0.000 1.021 129 E CA -0.274 56.117 56.400 -0.015 0.000 0.887 129 E CB 0.331 30.018 29.700 -0.022 0.000 0.997 129 E HN 0.360 nan 8.360 nan 0.000 0.429 130 R N 2.247 122.745 120.500 -0.005 0.000 2.686 130 R HA 0.470 4.810 4.340 0.000 0.000 0.283 130 R C -0.762 175.544 176.300 0.010 0.000 0.978 130 R CA -0.882 55.218 56.100 -0.001 0.000 0.897 130 R CB 1.700 32.001 30.300 0.002 0.000 1.192 130 R HN 0.533 nan 8.270 nan 0.000 0.457 131 A N 2.437 125.263 122.820 0.009 0.000 2.445 131 A HA 0.278 4.598 4.320 0.000 0.000 0.242 131 A C -0.048 177.564 177.584 0.047 0.000 1.075 131 A CA 0.056 52.108 52.037 0.025 0.000 0.777 131 A CB 0.307 19.315 19.000 0.012 0.000 1.013 131 A HN 0.606 nan 8.150 nan 0.000 0.493 132 K N 0.175 120.633 120.400 0.097 0.000 2.168 132 K HA 0.549 4.869 4.320 0.000 0.000 0.239 132 K C -0.290 176.353 176.600 0.071 0.000 0.999 132 K CA -0.430 55.942 56.287 0.141 0.000 0.900 132 K CB 1.185 33.853 32.500 0.279 0.000 1.111 132 K HN 0.785 nan 8.250 nan 0.000 0.452 133 Q N 0.342 120.073 119.800 -0.115 0.000 2.359 133 Q HA 0.490 4.830 4.340 0.000 0.000 0.274 133 Q C -1.499 174.000 176.000 -0.835 0.000 1.074 133 Q CA -0.801 54.815 55.803 -0.311 0.000 0.810 133 Q CB 2.064 30.769 28.738 -0.054 0.000 1.342 133 Q HN 0.776 nan 8.270 nan 0.000 0.427 134 A N 2.232 124.490 122.820 -0.935 0.000 2.520 134 A HA 0.160 4.480 4.320 0.000 0.000 0.235 134 A C -0.403 177.009 177.584 -0.288 0.000 1.065 134 A CA -0.223 51.322 52.037 -0.820 0.000 0.764 134 A CB 0.056 18.896 19.000 -0.266 0.000 1.002 134 A HN 0.662 nan 8.150 nan 0.000 0.502 135 L N 2.515 123.684 121.223 -0.090 0.000 2.462 135 L HA 0.444 4.784 4.340 0.000 0.000 0.272 135 L C 0.842 177.838 176.870 0.211 0.000 1.166 135 L CA 0.548 55.432 54.840 0.074 0.000 0.880 135 L CB 0.062 42.173 42.059 0.086 0.000 1.142 135 L HN 0.848 nan 8.230 nan 0.000 0.473 136 A N 5.331 128.249 122.820 0.162 0.000 2.498 136 A HA 0.208 4.528 4.320 0.000 0.000 0.239 136 A C -0.576 177.197 177.584 0.314 0.000 1.068 136 A CA -0.020 52.109 52.037 0.153 0.000 0.766 136 A CB -0.349 18.698 19.000 0.078 0.000 1.003 136 A HN 0.696 nan 8.150 nan 0.000 0.497 137 F N 2.088 122.002 119.950 -0.061 0.000 2.382 137 F HA 0.485 5.012 4.527 0.000 0.000 0.361 137 F C 0.072 175.796 175.800 -0.126 0.000 1.109 137 F CA -0.292 57.508 58.000 -0.332 0.000 1.031 137 F CB 0.970 39.592 39.000 -0.630 0.000 1.234 137 F HN 0.769 nan 8.300 nan 0.000 0.445 138 E N 2.846 122.760 120.200 -0.476 0.000 2.390 138 E HA 0.344 4.694 4.350 0.000 0.000 0.249 138 E C 0.555 176.739 176.600 -0.693 0.000 0.981 138 E CA -0.932 55.283 56.400 -0.308 0.000 0.860 138 E CB 1.121 30.763 29.700 -0.097 0.000 1.278 138 E HN 0.524 nan 8.360 nan 0.000 0.416 139 R N 0.168 120.390 120.500 -0.464 0.000 2.096 139 R HA -0.154 4.186 4.340 0.000 0.000 0.240 139 R C 1.790 177.897 176.300 -0.322 0.000 1.139 139 R CA 2.654 58.481 56.100 -0.456 0.000 0.952 139 R CB -1.045 29.207 30.300 -0.080 0.000 0.854 139 R HN 0.568 nan 8.270 nan 0.000 0.436 140 T N 1.177 115.600 114.554 -0.220 0.000 2.684 140 T HA -0.127 4.223 4.350 0.000 0.000 0.267 140 T C 1.146 175.733 174.700 -0.188 0.000 1.036 140 T CA 1.663 63.672 62.100 -0.152 0.000 1.148 140 T CB -0.410 68.417 68.868 -0.068 0.000 0.863 140 T HN 0.377 nan 8.240 nan 0.000 0.436 141 D N 0.568 120.793 120.400 -0.290 0.000 2.097 141 D HA -0.082 4.558 4.640 0.000 0.000 0.195 141 D C 1.835 177.870 176.300 -0.442 0.000 0.989 141 D CA 0.904 54.700 54.000 -0.340 0.000 0.827 141 D CB -0.409 40.006 40.800 -0.641 0.000 0.966 141 D HN 0.312 nan 8.370 nan 0.000 0.456 142 F N 2.382 121.796 119.950 -0.895 0.000 2.134 142 F HA -0.162 4.365 4.527 0.000 0.000 0.299 142 F C 1.760 177.409 175.800 -0.251 0.000 1.097 142 F CA 1.219 58.904 58.000 -0.524 0.000 1.264 142 F CB -0.273 38.326 39.000 -0.668 0.000 1.001 142 F HN -0.225 nan 8.300 nan 0.000 0.479 143 D N -0.000 120.167 120.400 -0.387 0.000 2.117 143 D HA -0.188 4.452 4.640 0.000 0.000 0.197 143 D C 2.285 178.439 176.300 -0.243 0.000 0.987 143 D CA 1.457 55.243 54.000 -0.357 0.000 0.829 143 D CB -0.424 40.246 40.800 -0.217 0.000 0.961 143 D HN 0.468 nan 8.370 nan 0.000 0.460 144 Q N 0.066 119.773 119.800 -0.155 0.000 2.046 144 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 144 Q C 2.432 178.397 176.000 -0.057 0.000 0.975 144 Q CA 0.816 56.570 55.803 -0.081 0.000 0.836 144 Q CB -0.015 28.707 28.738 -0.028 0.000 0.896 144 Q HN 0.131 nan 8.270 nan 0.000 0.428 145 V N 1.075 120.980 119.914 -0.016 0.000 2.287 145 V HA -0.301 3.819 4.120 0.000 0.000 0.248 145 V C 2.362 178.439 176.094 -0.029 0.000 1.053 145 V CA 2.162 64.493 62.300 0.051 0.000 1.027 145 V CB -0.584 31.355 31.823 0.193 0.000 0.646 145 V HN 0.328 nan 8.190 nan 0.000 0.447 146 R N 0.721 121.123 120.500 -0.163 0.000 2.096 146 R HA -0.166 4.174 4.340 0.000 0.000 0.235 146 R C 2.545 178.762 176.300 -0.138 0.000 1.127 146 R CA 1.817 57.789 56.100 -0.214 0.000 0.968 146 R CB -0.353 29.642 30.300 -0.508 0.000 0.861 146 R HN 0.677 nan 8.270 nan 0.000 0.440 147 S N 0.032 115.652 115.700 -0.133 0.000 2.399 147 S HA -0.113 4.357 4.470 0.000 0.000 0.231 147 S C 1.937 176.505 174.600 -0.053 0.000 1.022 147 S CA 0.968 59.114 58.200 -0.089 0.000 0.983 147 S CB -0.253 62.895 63.200 -0.086 0.000 0.803 147 S HN 0.353 nan 8.310 nan 0.000 0.480 148 L N -0.149 121.049 121.223 -0.042 0.000 2.130 148 L HA 0.246 4.586 4.340 0.000 0.000 0.200 148 L C 2.774 179.640 176.870 -0.007 0.000 1.075 148 L CA 0.982 55.810 54.840 -0.021 0.000 0.768 148 L CB -0.315 41.737 42.059 -0.011 0.000 0.933 148 L HN 0.293 nan 8.230 nan 0.000 0.451 149 M N -0.423 119.178 119.600 0.002 0.000 2.506 149 M HA -0.085 4.396 4.480 0.000 0.000 0.260 149 M C 1.973 178.285 176.300 0.020 0.000 1.104 149 M CA 0.810 56.122 55.300 0.020 0.000 1.112 149 M CB -0.156 32.467 32.600 0.038 0.000 1.401 149 M HN 0.251 nan 8.290 nan 0.000 0.473 150 E N 0.412 120.613 120.200 0.002 0.000 2.265 150 E HA -0.164 4.186 4.350 0.000 0.000 0.196 150 E C 0.929 177.538 176.600 0.015 0.000 0.996 150 E CA 0.967 57.371 56.400 0.008 0.000 0.832 150 E CB -0.319 29.371 29.700 -0.017 0.000 0.756 150 E HN 0.492 nan 8.360 nan 0.000 0.491 151 N N 0.867 119.573 118.700 0.009 0.000 2.398 151 N HA -0.009 4.731 4.740 0.000 0.000 0.188 151 N C -0.071 175.451 175.510 0.020 0.000 1.122 151 N CA 0.233 53.290 53.050 0.011 0.000 0.866 151 N CB 0.740 39.229 38.487 0.003 0.000 0.970 151 N HN 0.045 nan 8.380 nan 0.000 0.462 152 S N 0.485 116.202 115.700 0.028 0.000 2.537 152 S HA 0.150 4.620 4.470 0.000 0.000 0.275 152 S C 0.471 175.099 174.600 0.046 0.000 1.272 152 S CA -0.484 57.737 58.200 0.035 0.000 1.050 152 S CB 1.109 64.333 63.200 0.039 0.000 0.961 152 S HN 0.016 nan 8.310 nan 0.000 0.496 153 D N 2.421 122.847 120.400 0.044 0.000 2.367 153 D HA 0.103 4.743 4.640 0.000 0.000 0.207 153 D C 0.288 176.626 176.300 0.062 0.000 1.034 153 D CA 0.200 54.229 54.000 0.050 0.000 0.861 153 D CB 0.190 41.012 40.800 0.037 0.000 0.943 153 D HN 0.511 nan 8.370 nan 0.000 0.515 154 R N 0.676 121.213 120.500 0.063 0.000 2.585 154 R HA 0.004 4.344 4.340 0.000 0.000 0.275 154 R C 1.282 177.648 176.300 0.109 0.000 1.018 154 R CA -0.157 55.987 56.100 0.073 0.000 1.072 154 R CB 0.759 31.096 30.300 0.062 0.000 0.953 154 R HN 0.103 nan 8.270 nan 0.000 0.419 155 C N 2.582 121.960 119.300 0.131 0.000 2.413 155 C HA -0.145 4.315 4.460 0.000 0.000 0.276 155 C C 2.641 177.778 174.990 0.245 0.000 1.248 155 C CA 1.085 60.233 59.018 0.215 0.000 1.742 155 C CB -0.646 27.217 27.740 0.205 0.000 2.017 155 C HN 0.785 nan 8.230 nan 0.000 0.481 156 Q N -0.177 119.713 119.800 0.150 0.000 2.124 156 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 156 Q C 1.704 177.734 176.000 0.049 0.000 0.977 156 Q CA 1.787 57.641 55.803 0.084 0.000 0.850 156 Q CB -0.212 28.558 28.738 0.054 0.000 0.901 156 Q HN 0.682 nan 8.270 nan 0.000 0.429 157 D N 0.190 120.631 120.400 0.069 0.000 2.144 157 D HA -0.103 4.537 4.640 0.000 0.000 0.200 157 D C 1.921 178.267 176.300 0.077 0.000 0.978 157 D CA 0.854 54.889 54.000 0.058 0.000 0.833 157 D CB -0.108 40.728 40.800 0.059 0.000 0.961 157 D HN 0.331 nan 8.370 nan 0.000 0.470 158 I N 0.688 121.335 120.570 0.129 0.000 2.315 158 I HA -0.202 3.968 4.170 0.000 0.000 0.248 158 I C 2.664 178.889 176.117 0.181 0.000 1.117 158 I CA 0.697 62.110 61.300 0.188 0.000 1.404 158 I CB -0.159 38.000 38.000 0.265 0.000 1.071 158 I HN -0.086 nan 8.210 nan 0.000 0.419 159 R N 1.242 121.783 120.500 0.067 0.000 2.070 159 R HA -0.187 4.153 4.340 0.000 0.000 0.233 159 R C 2.133 178.316 176.300 -0.195 0.000 1.137 159 R CA 2.017 57.876 56.100 -0.401 0.000 0.945 159 R CB -0.179 29.666 30.300 -0.758 0.000 0.845 159 R HN 0.307 nan 8.270 nan 0.000 0.430 160 N N 0.846 119.474 118.700 -0.119 0.000 2.120 160 N HA -0.181 4.559 4.740 0.000 0.000 0.188 160 N C 1.572 177.079 175.510 -0.005 0.000 1.024 160 N CA 0.954 53.955 53.050 -0.082 0.000 0.852 160 N CB -0.361 38.090 38.487 -0.059 0.000 1.003 160 N HN 0.164 nan 8.380 nan 0.000 0.424 161 L N 0.692 121.940 121.223 0.042 0.000 2.093 161 L HA 0.083 4.423 4.340 0.000 0.000 0.208 161 L C 1.961 178.911 176.870 0.134 0.000 1.085 161 L CA 1.336 56.237 54.840 0.102 0.000 0.755 161 L CB -0.957 41.169 42.059 0.112 0.000 0.904 161 L HN 0.134 nan 8.230 nan 0.000 0.435 162 A N -0.906 121.998 122.820 0.140 0.000 1.902 162 A HA -0.245 4.075 4.320 0.000 0.000 0.217 162 A C 2.245 179.932 177.584 0.171 0.000 1.181 162 A CA 1.689 53.846 52.037 0.200 0.000 0.623 162 A CB -1.124 18.038 19.000 0.269 0.000 0.818 162 A HN 0.541 nan 8.150 nan 0.000 0.443 163 F N 0.820 120.691 119.950 -0.132 0.000 2.069 163 F HA -0.164 4.363 4.527 0.000 0.000 0.298 163 F C 1.832 177.406 175.800 -0.376 0.000 1.113 163 F CA 1.887 59.593 58.000 -0.490 0.000 1.214 163 F CB -0.482 37.987 39.000 -0.886 0.000 0.978 163 F HN 0.135 nan 8.300 nan 0.000 0.474 164 L N 0.113 120.939 121.223 -0.662 0.000 2.131 164 L HA -0.104 4.236 4.340 0.000 0.000 0.210 164 L C 2.821 179.351 176.870 -0.566 0.000 1.092 164 L CA 1.159 55.527 54.840 -0.787 0.000 0.759 164 L CB -1.591 40.194 42.059 -0.458 0.000 0.903 164 L HN 0.388 nan 8.230 nan 0.000 0.435 165 G N 0.530 109.146 108.800 -0.307 0.000 2.459 165 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 165 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 165 G C 1.582 176.309 174.900 -0.287 0.000 1.183 165 G CA 0.793 45.691 45.100 -0.337 0.000 0.776 165 G HN 0.260 nan 8.290 nan 0.000 0.552 166 I N 1.438 121.890 120.570 -0.197 0.000 2.127 166 I HA -0.214 3.956 4.170 0.000 0.000 0.241 166 I C 3.361 179.324 176.117 -0.258 0.000 1.075 166 I CA 1.047 62.260 61.300 -0.145 0.000 1.334 166 I CB -0.361 37.644 38.000 0.007 0.000 1.040 166 I HN 0.260 nan 8.210 nan 0.000 0.405 167 A N 0.185 122.720 122.820 -0.474 0.000 1.892 167 A HA -0.316 4.004 4.320 0.000 0.000 0.218 167 A C 2.304 179.744 177.584 -0.240 0.000 1.188 167 A CA 2.075 53.861 52.037 -0.419 0.000 0.631 167 A CB -1.116 17.482 19.000 -0.670 0.000 0.822 167 A HN 0.556 nan 8.150 nan 0.000 0.447 168 Y N 0.285 120.366 120.300 -0.365 0.000 2.206 168 Y HA -0.105 4.445 4.550 0.000 0.000 0.292 168 Y C 2.231 177.992 175.900 -0.232 0.000 1.123 168 Y CA 1.751 59.689 58.100 -0.271 0.000 1.142 168 Y CB -0.542 37.692 38.460 -0.377 0.000 1.006 168 Y HN 0.477 nan 8.280 nan 0.000 0.518 169 N N -1.198 117.349 118.700 -0.255 0.000 2.120 169 N HA -0.186 4.554 4.740 0.000 0.000 0.188 169 N C 1.562 176.944 175.510 -0.213 0.000 1.024 169 N CA 2.012 54.937 53.050 -0.208 0.000 0.852 169 N CB -0.112 38.324 38.487 -0.086 0.000 1.003 169 N HN 0.508 nan 8.380 nan 0.000 0.424 170 T N -2.357 112.085 114.554 -0.187 0.000 3.037 170 T HA 0.153 4.503 4.350 0.000 0.000 0.251 170 T C 1.043 175.632 174.700 -0.186 0.000 1.079 170 T CA 0.148 62.157 62.100 -0.152 0.000 1.067 170 T CB 0.124 68.930 68.868 -0.103 0.000 0.948 170 T HN 0.171 nan 8.240 nan 0.000 0.496 171 L N -0.572 120.516 121.223 -0.225 0.000 4.625 171 L HA -0.139 4.201 4.340 0.000 0.000 0.428 171 L C 0.369 177.115 176.870 -0.206 0.000 1.129 171 L CA 0.390 55.089 54.840 -0.235 0.000 0.978 171 L CB -2.165 39.738 42.059 -0.261 0.000 2.043 171 L HN 0.435 nan 8.230 nan 0.000 0.847 172 L N 0.004 121.136 121.223 -0.153 0.000 2.483 172 L HA 0.109 4.449 4.340 0.000 0.000 0.276 172 L C 1.370 178.205 176.870 -0.058 0.000 1.213 172 L CA 0.069 54.848 54.840 -0.102 0.000 0.843 172 L CB 0.301 42.328 42.059 -0.054 0.000 1.107 172 L HN 0.141 nan 8.230 nan 0.000 0.487 173 R N 1.924 122.410 120.500 -0.022 0.000 2.615 173 R HA 0.124 4.464 4.340 0.000 0.000 0.270 173 R C 1.492 177.841 176.300 0.082 0.000 1.081 173 R CA -0.316 55.808 56.100 0.040 0.000 1.154 173 R CB 0.573 30.901 30.300 0.046 0.000 1.063 173 R HN 0.640 nan 8.270 nan 0.000 0.519 174 I N -0.726 119.919 120.570 0.125 0.000 2.264 174 I HA -0.237 3.933 4.170 0.000 0.000 0.248 174 I C 1.944 178.120 176.117 0.098 0.000 1.111 174 I CA 1.842 63.238 61.300 0.160 0.000 1.382 174 I CB -0.587 37.514 38.000 0.169 0.000 1.060 174 I HN 0.598 nan 8.210 nan 0.000 0.418 175 A N 1.181 124.049 122.820 0.079 0.000 1.930 175 A HA -0.179 4.141 4.320 0.000 0.000 0.217 175 A C 2.194 179.819 177.584 0.068 0.000 1.175 175 A CA 1.842 53.921 52.037 0.071 0.000 0.627 175 A CB -0.629 18.428 19.000 0.096 0.000 0.815 175 A HN 0.608 nan 8.150 nan 0.000 0.443 176 E N -0.142 120.099 120.200 0.067 0.000 2.047 176 E HA -0.125 4.225 4.350 0.000 0.000 0.191 176 E C 1.827 178.486 176.600 0.097 0.000 0.987 176 E CA 1.290 57.728 56.400 0.063 0.000 0.799 176 E CB -0.313 29.404 29.700 0.027 0.000 0.752 176 E HN 0.689 nan 8.360 nan 0.000 0.449 177 I N 1.273 121.914 120.570 0.118 0.000 2.208 177 I HA -0.305 3.865 4.170 0.000 0.000 0.245 177 I C 2.471 178.717 176.117 0.215 0.000 1.097 177 I CA 1.130 62.544 61.300 0.190 0.000 1.363 177 I CB -0.345 37.790 38.000 0.225 0.000 1.051 177 I HN 0.099 nan 8.210 nan 0.000 0.413 178 A N 0.364 123.252 122.820 0.114 0.000 2.070 178 A HA -0.154 4.166 4.320 0.000 0.000 0.220 178 A C 2.339 179.927 177.584 0.007 0.000 1.159 178 A CA 1.337 53.398 52.037 0.039 0.000 0.656 178 A CB -0.490 18.479 19.000 -0.051 0.000 0.800 178 A HN 0.356 nan 8.150 nan 0.000 0.453 179 R N -0.847 119.711 120.500 0.097 0.000 2.300 179 R HA 0.248 4.588 4.340 0.000 0.000 0.199 179 R C -0.293 176.223 176.300 0.361 0.000 0.920 179 R CA -0.186 56.035 56.100 0.200 0.000 1.046 179 R CB -0.085 30.309 30.300 0.156 0.000 0.984 179 R HN 0.468 nan 8.270 nan 0.000 0.493 180 I N 2.556 123.307 120.570 0.301 0.000 2.662 180 I HA -0.074 4.096 4.170 0.000 0.000 0.285 180 I C 0.369 176.659 176.117 0.288 0.000 1.161 180 I CA 0.694 62.150 61.300 0.261 0.000 1.415 180 I CB 0.298 38.438 38.000 0.232 0.000 1.385 180 I HN -0.038 nan 8.210 nan 0.000 0.552 181 R N 4.360 124.953 120.500 0.154 0.000 2.720 181 R HA 0.375 4.715 4.340 0.000 0.000 0.272 181 R C 0.965 177.279 176.300 0.022 0.000 0.991 181 R CA -0.926 55.190 56.100 0.026 0.000 1.010 181 R CB 1.433 31.663 30.300 -0.117 0.000 1.141 181 R HN 0.366 nan 8.270 nan 0.000 0.494 182 V N 2.378 122.284 119.914 -0.014 0.000 2.282 182 V HA -0.331 3.789 4.120 0.000 0.000 0.249 182 V C 2.386 178.474 176.094 -0.011 0.000 1.057 182 V CA 2.208 64.498 62.300 -0.016 0.000 1.032 182 V CB -0.683 31.115 31.823 -0.042 0.000 0.645 182 V HN 0.835 nan 8.190 nan 0.000 0.447 183 K N 0.075 120.460 120.400 -0.024 0.000 2.360 183 K HA -0.254 4.066 4.320 0.000 0.000 0.201 183 K C 1.197 177.798 176.600 0.001 0.000 1.046 183 K CA 2.018 58.293 56.287 -0.020 0.000 0.940 183 K CB -0.483 31.996 32.500 -0.035 0.000 0.748 183 K HN 0.413 nan 8.250 nan 0.000 0.465 184 D N 1.052 121.470 120.400 0.030 0.000 2.347 184 D HA 0.074 4.714 4.640 0.000 0.000 0.215 184 D C 0.582 176.929 176.300 0.078 0.000 0.976 184 D CA 0.525 54.571 54.000 0.077 0.000 0.884 184 D CB 0.038 40.908 40.800 0.117 0.000 0.915 184 D HN 0.312 nan 8.370 nan 0.000 0.526 185 I N 1.044 121.642 120.570 0.047 0.000 2.342 185 I HA 0.084 4.254 4.170 0.000 0.000 0.291 185 I C 0.866 177.000 176.117 0.027 0.000 1.010 185 I CA -0.262 61.063 61.300 0.043 0.000 1.308 185 I CB 1.347 39.367 38.000 0.033 0.000 1.400 185 I HN -0.159 nan 8.210 nan 0.000 0.488 186 S N 6.373 122.091 115.700 0.031 0.000 2.921 186 S HA 0.733 5.203 4.470 0.000 0.000 0.315 186 S C -0.384 174.229 174.600 0.021 0.000 1.087 186 S CA -1.029 57.183 58.200 0.019 0.000 0.877 186 S CB 1.973 65.182 63.200 0.015 0.000 1.340 186 S HN 0.559 nan 8.310 nan 0.000 0.622 187 R N -0.065 120.445 120.500 0.017 0.000 2.771 187 R HA 0.603 4.943 4.340 0.000 0.000 0.274 187 R C -0.455 175.855 176.300 0.016 0.000 0.987 187 R CA -0.511 55.600 56.100 0.018 0.000 0.908 187 R CB 2.170 32.478 30.300 0.014 0.000 1.213 187 R HN 0.949 nan 8.270 nan 0.000 0.468 188 T N -2.210 112.355 114.554 0.018 0.000 2.833 188 T HA 0.124 4.474 4.350 0.000 0.000 0.292 188 T C 0.654 175.361 174.700 0.013 0.000 1.031 188 T CA -0.417 61.693 62.100 0.016 0.000 0.937 188 T CB 0.439 69.318 68.868 0.018 0.000 1.256 188 T HN 0.480 nan 8.240 nan 0.000 0.551 189 D N 0.760 121.167 120.400 0.012 0.000 2.087 189 D HA 0.023 4.663 4.640 0.000 0.000 0.192 189 D C 2.181 178.488 176.300 0.011 0.000 0.993 189 D CA 1.614 55.620 54.000 0.010 0.000 0.828 189 D CB -0.940 39.866 40.800 0.010 0.000 0.968 189 D HN 0.738 nan 8.370 nan 0.000 0.448 190 G N -1.545 107.263 108.800 0.013 0.000 2.848 190 G HA2 0.270 4.230 3.960 0.000 0.000 0.208 190 G HA3 0.270 4.230 3.960 0.000 0.000 0.208 190 G C 1.190 176.100 174.900 0.017 0.000 1.152 190 G CA 0.448 45.557 45.100 0.015 0.000 0.789 190 G HN 0.595 nan 8.290 nan 0.000 0.531 191 G N -0.612 108.198 108.800 0.017 0.000 2.179 191 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 191 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 191 G C 0.482 175.396 174.900 0.024 0.000 0.990 191 G CA -0.219 44.892 45.100 0.019 0.000 0.646 191 G HN 0.595 nan 8.290 nan 0.000 0.517 192 R N 0.181 120.697 120.500 0.026 0.000 2.491 192 R HA 0.518 4.858 4.340 0.000 0.000 0.283 192 R C 1.010 177.329 176.300 0.031 0.000 1.072 192 R CA -0.172 55.947 56.100 0.031 0.000 1.048 192 R CB 0.471 30.788 30.300 0.030 0.000 0.983 192 R HN 0.323 nan 8.270 nan 0.000 0.450 193 M N 3.322 122.944 119.600 0.037 0.000 2.238 193 M HA 0.152 4.632 4.480 0.000 0.000 0.347 193 M C -0.496 175.827 176.300 0.038 0.000 1.173 193 M CA 0.392 55.715 55.300 0.039 0.000 1.147 193 M CB 0.544 33.173 32.600 0.048 0.000 1.547 193 M HN 0.306 nan 8.290 nan 0.000 0.455 194 L N 4.429 125.675 121.223 0.039 0.000 2.362 194 L HA 0.587 4.927 4.340 0.000 0.000 0.275 194 L C -0.912 175.991 176.870 0.056 0.000 0.998 194 L CA -0.455 54.410 54.840 0.043 0.000 0.820 194 L CB 1.850 43.934 42.059 0.043 0.000 1.270 194 L HN 0.598 nan 8.230 nan 0.000 0.415 195 I N 2.142 122.745 120.570 0.056 0.000 2.339 195 I HA 0.273 4.443 4.170 0.000 0.000 0.290 195 I C -0.034 176.130 176.117 0.079 0.000 0.994 195 I CA -0.551 60.791 61.300 0.071 0.000 1.191 195 I CB 1.215 39.253 38.000 0.064 0.000 1.343 195 I HN 0.588 nan 8.210 nan 0.000 0.458 196 H N 7.548 126.632 119.070 0.024 0.000 2.690 196 H HA 0.332 4.888 4.556 0.000 0.000 0.314 196 H C -1.064 174.280 175.328 0.027 0.000 1.069 196 H CA -0.225 55.834 56.048 0.019 0.000 1.436 196 H CB 1.035 30.806 29.762 0.015 0.000 1.462 196 H HN 0.349 nan 8.280 nan 0.000 0.511 197 I N 5.407 125.663 120.570 -0.523 0.000 2.410 197 I HA 0.108 4.278 4.170 0.000 0.000 0.286 197 I C 1.322 177.167 176.117 -0.454 0.000 1.009 197 I CA -0.296 60.806 61.300 -0.329 0.000 1.111 197 I CB 1.044 38.946 38.000 -0.164 0.000 1.262 197 I HN 0.801 nan 8.210 nan 0.000 0.443 198 G N 6.451 115.113 108.800 -0.230 0.000 2.441 198 G HA2 0.020 3.980 3.960 0.000 0.000 0.212 198 G HA3 0.020 3.980 3.960 0.000 0.000 0.212 198 G C 0.825 175.704 174.900 -0.035 0.000 1.164 198 G CA 0.043 45.096 45.100 -0.078 0.000 0.811 198 G HN 0.411 nan 8.290 nan 0.000 0.535 199 R N 0.923 121.414 120.500 -0.016 0.000 2.439 199 R HA 0.461 4.801 4.340 0.000 0.000 0.310 199 R C -0.539 175.757 176.300 -0.006 0.000 0.955 199 R CA -0.030 56.069 56.100 -0.001 0.000 0.853 199 R CB 1.548 31.863 30.300 0.024 0.000 1.171 199 R HN 0.363 nan 8.270 nan 0.000 0.449 200 T N -0.988 113.557 114.554 -0.015 0.000 2.841 200 T HA 0.419 4.769 4.350 0.000 0.000 0.276 200 T C 1.182 175.884 174.700 0.002 0.000 1.003 200 T CA -0.259 61.831 62.100 -0.018 0.000 0.995 200 T CB 1.563 70.399 68.868 -0.054 0.000 1.260 200 T HN 0.424 nan 8.240 nan 0.000 0.581 201 A N 0.174 122.996 122.820 0.004 0.000 2.125 201 A HA 0.115 4.435 4.320 0.000 0.000 0.219 201 A C 2.021 179.616 177.584 0.019 0.000 1.156 201 A CA 1.826 53.877 52.037 0.024 0.000 0.671 201 A CB -1.275 17.740 19.000 0.025 0.000 0.794 201 A HN 1.132 nan 8.150 nan 0.000 0.459 202 T N -5.056 109.498 114.554 0.000 0.000 3.016 202 T HA 0.522 4.872 4.350 0.000 0.000 0.271 202 T C -0.129 174.570 174.700 -0.001 0.000 0.968 202 T CA -0.125 61.978 62.100 0.004 0.000 0.891 202 T CB 0.014 68.882 68.868 0.000 0.000 1.149 202 T HN 0.146 nan 8.240 nan 0.000 0.524 203 L N 1.841 123.058 121.223 -0.010 0.000 2.436 203 L HA 0.747 5.087 4.340 0.000 0.000 0.268 203 L C -1.647 175.218 176.870 -0.008 0.000 0.974 203 L CA -0.823 54.010 54.840 -0.012 0.000 0.826 203 L CB 2.411 44.455 42.059 -0.025 0.000 1.291 203 L HN 0.023 nan 8.230 nan 0.000 0.406 204 V N 3.586 123.498 119.914 -0.003 0.000 2.340 204 V HA 0.697 4.817 4.120 0.000 0.000 0.277 204 V C -0.398 175.699 176.094 0.005 0.000 1.017 204 V CA -0.294 62.006 62.300 0.001 0.000 0.820 204 V CB 1.074 32.896 31.823 -0.001 0.000 1.028 204 V HN 0.757 nan 8.190 nan 0.000 0.436 205 S N 2.434 118.141 115.700 0.011 0.000 2.546 205 S HA 0.469 4.939 4.470 0.000 0.000 0.274 205 S C 0.962 175.593 174.600 0.051 0.000 1.121 205 S CA 0.262 58.475 58.200 0.022 0.000 0.887 205 S CB 2.290 65.500 63.200 0.016 0.000 1.094 205 S HN 0.869 nan 8.310 nan 0.000 0.474 206 T N 1.230 115.817 114.554 0.054 0.000 3.088 206 T HA 0.234 4.584 4.350 0.000 0.000 0.259 206 T C 1.663 176.426 174.700 0.104 0.000 1.122 206 T CA 0.726 62.870 62.100 0.073 0.000 1.095 206 T CB -0.173 68.719 68.868 0.039 0.000 0.930 206 T HN 0.674 nan 8.240 nan 0.000 0.508 207 A N 1.590 124.466 122.820 0.093 0.000 1.878 207 A HA 0.568 4.888 4.320 0.000 0.000 0.213 207 A C 1.932 179.636 177.584 0.200 0.000 1.192 207 A CA 0.985 53.090 52.037 0.114 0.000 0.619 207 A CB -1.311 17.727 19.000 0.062 0.000 0.837 207 A HN 1.201 nan 8.150 nan 0.000 0.446 208 G N -1.748 107.104 108.800 0.086 0.000 2.564 208 G HA2 -0.048 3.912 3.960 0.000 0.000 0.273 208 G HA3 -0.048 3.912 3.960 0.000 0.000 0.273 208 G C 0.090 174.942 174.900 -0.079 0.000 1.242 208 G CA 0.311 45.380 45.100 -0.051 0.000 0.951 208 G HN 1.617 nan 8.290 nan 0.000 0.564 209 V N 0.061 119.839 119.914 -0.228 0.000 3.114 209 V HA 0.708 4.828 4.120 0.000 0.000 0.308 209 V C -1.216 174.801 176.094 -0.129 0.000 1.168 209 V CA -0.683 61.543 62.300 -0.123 0.000 1.015 209 V CB 2.021 33.783 31.823 -0.101 0.000 1.050 209 V HN 0.861 nan 8.190 nan 0.000 0.433 210 E N 3.757 123.946 120.200 -0.019 0.000 2.158 210 E HA 0.462 4.812 4.350 0.000 0.000 0.271 210 E C -1.222 175.374 176.600 -0.007 0.000 0.911 210 E CA -0.696 55.716 56.400 0.020 0.000 0.767 210 E CB 1.901 31.642 29.700 0.068 0.000 1.120 210 E HN 0.422 nan 8.360 nan 0.000 0.405 211 K N 1.396 121.792 120.400 -0.008 0.000 2.367 211 K HA 0.503 4.823 4.320 0.000 0.000 0.263 211 K C -0.512 176.089 176.600 0.001 0.000 1.000 211 K CA -0.635 55.642 56.287 -0.018 0.000 0.891 211 K CB 2.019 34.499 32.500 -0.033 0.000 1.117 211 K HN 0.474 nan 8.250 nan 0.000 0.443 212 A N 4.691 127.510 122.820 -0.001 0.000 2.363 212 A HA 0.480 4.800 4.320 0.000 0.000 0.270 212 A C -0.064 177.525 177.584 0.009 0.000 1.121 212 A CA -0.531 51.512 52.037 0.010 0.000 0.800 212 A CB 0.289 19.295 19.000 0.010 0.000 1.052 212 A HN 0.690 nan 8.150 nan 0.000 0.493 213 L N 2.415 123.652 121.223 0.024 0.000 2.322 213 L HA 0.400 4.740 4.340 0.000 0.000 0.279 213 L C 1.130 178.026 176.870 0.044 0.000 1.036 213 L CA -0.594 54.267 54.840 0.034 0.000 0.807 213 L CB 1.738 43.827 42.059 0.050 0.000 1.226 213 L HN 0.934 nan 8.230 nan 0.000 0.433 214 S N 2.124 117.858 115.700 0.057 0.000 2.587 214 S HA 0.150 4.620 4.470 0.000 0.000 0.260 214 S C 1.174 175.815 174.600 0.069 0.000 1.353 214 S CA -0.460 57.780 58.200 0.066 0.000 0.995 214 S CB 0.609 63.864 63.200 0.091 0.000 0.912 214 S HN 0.581 nan 8.310 nan 0.000 0.568 215 L N 1.405 122.664 121.223 0.061 0.000 2.017 215 L HA 0.007 4.347 4.340 0.000 0.000 0.208 215 L C 2.938 179.848 176.870 0.067 0.000 1.073 215 L CA 1.647 56.521 54.840 0.056 0.000 0.745 215 L CB -1.398 40.687 42.059 0.043 0.000 0.894 215 L HN 0.997 nan 8.230 nan 0.000 0.432 216 G N -0.433 108.414 108.800 0.079 0.000 2.459 216 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 216 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 216 G C 1.573 176.549 174.900 0.126 0.000 1.183 216 G CA 1.023 46.177 45.100 0.090 0.000 0.776 216 G HN 0.198 nan 8.290 nan 0.000 0.552 217 V N 1.027 121.039 119.914 0.163 0.000 2.343 217 V HA -0.200 3.920 4.120 0.000 0.000 0.247 217 V C 3.139 179.313 176.094 0.133 0.000 1.051 217 V CA 2.327 64.735 62.300 0.179 0.000 1.036 217 V CB -1.107 30.809 31.823 0.156 0.000 0.654 217 V HN 0.398 nan 8.190 nan 0.000 0.451 218 T N -0.170 114.445 114.554 0.102 0.000 2.653 218 T HA -0.303 4.047 4.350 0.000 0.000 0.268 218 T C 1.936 176.689 174.700 0.089 0.000 1.035 218 T CA 2.007 64.158 62.100 0.085 0.000 1.154 218 T CB -0.282 68.624 68.868 0.063 0.000 0.862 218 T HN 0.496 nan 8.240 nan 0.000 0.441 219 K N 0.474 120.925 120.400 0.086 0.000 2.057 219 K HA 0.049 4.369 4.320 0.000 0.000 0.207 219 K C 2.321 178.984 176.600 0.104 0.000 1.049 219 K CA 0.941 57.276 56.287 0.080 0.000 0.931 219 K CB -0.368 32.170 32.500 0.064 0.000 0.714 219 K HN 0.295 nan 8.250 nan 0.000 0.440 220 L N 0.622 121.922 121.223 0.128 0.000 2.042 220 L HA -0.227 4.113 4.340 0.000 0.000 0.210 220 L C 2.343 179.333 176.870 0.200 0.000 1.076 220 L CA 1.101 56.038 54.840 0.161 0.000 0.749 220 L CB -0.605 41.567 42.059 0.189 0.000 0.893 220 L HN 0.008 nan 8.230 nan 0.000 0.432 221 V N -0.485 119.542 119.914 0.189 0.000 2.358 221 V HA -0.239 3.881 4.120 0.000 0.000 0.246 221 V C 2.351 178.555 176.094 0.184 0.000 1.047 221 V CA 1.620 64.050 62.300 0.216 0.000 1.035 221 V CB -0.493 31.428 31.823 0.164 0.000 0.658 221 V HN 0.419 nan 8.190 nan 0.000 0.452 222 E N 0.042 120.312 120.200 0.118 0.000 2.070 222 E HA -0.307 4.043 4.350 0.000 0.000 0.197 222 E C 2.454 179.095 176.600 0.068 0.000 1.004 222 E CA 1.767 58.209 56.400 0.070 0.000 0.805 222 E CB -0.238 29.493 29.700 0.052 0.000 0.744 222 E HN 0.422 nan 8.360 nan 0.000 0.451 223 R N 0.399 120.962 120.500 0.106 0.000 2.105 223 R HA -0.172 4.168 4.340 0.000 0.000 0.239 223 R C 2.265 178.651 176.300 0.143 0.000 1.135 223 R CA 1.624 57.788 56.100 0.107 0.000 0.967 223 R CB -0.334 30.039 30.300 0.121 0.000 0.861 223 R HN 0.467 nan 8.270 nan 0.000 0.442 224 W N 0.995 122.314 121.300 0.032 0.000 2.388 224 W HA -0.165 4.495 4.660 -0.000 0.000 0.294 224 W C 1.382 177.894 176.519 -0.013 0.000 1.212 224 W CA 0.905 58.266 57.345 0.027 0.000 1.271 224 W CB -0.237 29.253 29.460 0.051 0.000 1.126 224 W HN 0.082 nan 8.180 nan 0.000 0.535 225 I N 1.330 121.702 120.570 -0.331 0.000 2.163 225 I HA -0.363 3.807 4.170 0.000 0.000 0.243 225 I C 2.719 178.625 176.117 -0.353 0.000 1.085 225 I CA 1.844 62.877 61.300 -0.444 0.000 1.347 225 I CB -0.823 37.062 38.000 -0.191 0.000 1.044 225 I HN -0.147 nan 8.210 nan 0.000 0.408 226 S N 0.327 115.912 115.700 -0.192 0.000 2.353 226 S HA -0.155 4.315 4.470 0.000 0.000 0.222 226 S C 1.953 176.459 174.600 -0.157 0.000 1.035 226 S CA 1.567 59.686 58.200 -0.134 0.000 1.025 226 S CB -0.306 62.857 63.200 -0.061 0.000 0.902 226 S HN 0.253 nan 8.310 nan 0.000 0.440 227 V N 1.850 121.669 119.914 -0.160 0.000 3.129 227 V HA -0.018 4.102 4.120 0.000 0.000 0.259 227 V C 2.346 178.313 176.094 -0.213 0.000 1.116 227 V CA 1.455 63.683 62.300 -0.119 0.000 1.127 227 V CB -0.511 31.306 31.823 -0.009 0.000 0.742 227 V HN 0.654 nan 8.190 nan 0.000 0.474 228 S N -0.027 115.392 115.700 -0.468 0.000 2.456 228 S HA 0.234 4.704 4.470 0.000 0.000 0.224 228 S C 1.787 176.157 174.600 -0.382 0.000 1.035 228 S CA 0.733 58.564 58.200 -0.615 0.000 0.940 228 S CB 0.308 62.569 63.200 -1.566 0.000 0.799 228 S HN 1.109 nan 8.310 nan 0.000 0.508 229 G N 1.321 109.916 108.800 -0.342 0.000 2.176 229 G HA2 -0.301 3.659 3.960 0.000 0.000 0.252 229 G HA3 -0.301 3.659 3.960 0.000 0.000 0.252 229 G C 0.776 175.551 174.900 -0.208 0.000 1.024 229 G CA 0.616 45.583 45.100 -0.221 0.000 0.755 229 G HN 1.399 nan 8.290 nan 0.000 0.507 230 V N -3.010 116.730 119.914 -0.290 0.000 2.759 230 V HA 0.271 4.391 4.120 0.000 0.000 0.256 230 V C 2.662 178.678 176.094 -0.130 0.000 1.080 230 V CA 2.181 64.367 62.300 -0.189 0.000 1.101 230 V CB -0.683 31.026 31.823 -0.190 0.000 0.698 230 V HN 1.423 nan 8.190 nan 0.000 0.477 231 A N 0.148 122.882 122.820 -0.143 0.000 2.235 231 A HA -0.030 4.290 4.320 0.000 0.000 0.208 231 A C 1.559 179.095 177.584 -0.079 0.000 1.172 231 A CA 0.970 52.947 52.037 -0.100 0.000 0.786 231 A CB -0.703 18.238 19.000 -0.098 0.000 0.804 231 A HN 0.526 nan 8.150 nan 0.000 0.479 232 D N 0.343 120.694 120.400 -0.081 0.000 2.403 232 D HA 0.006 4.646 4.640 0.000 0.000 0.227 232 D C -0.244 176.025 176.300 -0.051 0.000 0.995 232 D CA 1.066 55.029 54.000 -0.062 0.000 0.928 232 D CB 0.120 40.884 40.800 -0.060 0.000 0.887 232 D HN 0.468 nan 8.370 nan 0.000 0.529 233 D N -1.859 118.508 120.400 -0.055 0.000 2.614 233 D HA 0.099 4.739 4.640 0.000 0.000 0.203 233 D C -2.344 173.920 176.300 -0.061 0.000 1.312 233 D CA -1.404 52.565 54.000 -0.052 0.000 0.889 233 D CB 1.718 42.489 40.800 -0.048 0.000 1.615 233 D HN -0.279 nan 8.370 nan 0.000 0.567 234 P HA -0.011 nan 4.420 nan 0.000 0.225 234 P C 0.730 177.983 177.300 -0.079 0.000 1.148 234 P CA 0.628 63.692 63.100 -0.059 0.000 0.779 234 P CB 0.319 31.989 31.700 -0.049 0.000 0.780 235 N N -1.261 117.382 118.700 -0.095 0.000 2.467 235 N HA -0.005 4.735 4.740 0.000 0.000 0.184 235 N C 0.365 175.743 175.510 -0.220 0.000 1.106 235 N CA 0.390 53.352 53.050 -0.146 0.000 0.892 235 N CB -0.621 37.792 38.487 -0.123 0.000 0.969 235 N HN 0.147 nan 8.380 nan 0.000 0.454 236 N N 1.012 119.626 118.700 -0.143 0.000 2.454 236 N HA -0.029 4.711 4.740 0.000 0.000 0.254 236 N C -0.314 175.124 175.510 -0.121 0.000 1.228 236 N CA 0.225 53.207 53.050 -0.114 0.000 0.900 236 N CB 0.234 38.697 38.487 -0.039 0.000 1.089 236 N HN 0.123 nan 8.380 nan 0.000 0.449 237 Y N 1.359 121.691 120.300 0.054 0.000 2.425 237 Y HA -0.048 4.502 4.550 -0.000 0.000 0.331 237 Y C 1.598 177.549 175.900 0.084 0.000 1.157 237 Y CA -0.480 57.668 58.100 0.081 0.000 1.372 237 Y CB 0.625 39.150 38.460 0.109 0.000 1.253 237 Y HN 0.443 nan 8.280 nan 0.000 0.536 238 L N 2.958 124.309 121.223 0.213 0.000 2.043 238 L HA -0.142 4.198 4.340 0.000 0.000 0.212 238 L C -0.131 176.774 176.870 0.058 0.000 1.075 238 L CA 1.751 56.614 54.840 0.038 0.000 0.752 238 L CB -0.435 41.553 42.059 -0.118 0.000 0.891 238 L HN 0.425 nan 8.230 nan 0.000 0.432 239 F N -0.751 119.405 119.950 0.342 0.000 2.443 239 F HA 0.463 4.990 4.527 -0.000 0.000 0.335 239 F C 0.484 176.415 175.800 0.219 0.000 1.104 239 F CA -0.674 57.465 58.000 0.231 0.000 1.013 239 F CB 0.951 39.934 39.000 -0.028 0.000 1.136 239 F HN 0.093 nan 8.300 nan 0.000 0.470 240 C N 1.330 120.904 119.300 0.455 0.000 3.236 240 C HA 0.774 5.234 4.460 0.000 0.000 0.312 240 C C -0.368 174.757 174.990 0.225 0.000 1.374 240 C CA -1.589 57.612 59.018 0.305 0.000 1.455 240 C CB 1.759 29.687 27.740 0.313 0.000 1.834 240 C HN 1.003 nan 8.230 nan 0.000 0.460 241 R N 0.946 121.532 120.500 0.144 0.000 2.694 241 R HA 0.593 4.934 4.340 0.000 0.000 0.268 241 R C -1.209 175.179 176.300 0.146 0.000 1.061 241 R CA -0.175 55.985 56.100 0.100 0.000 1.133 241 R CB 0.141 30.478 30.300 0.061 0.000 1.020 241 R HN 0.606 nan 8.270 nan 0.000 0.475 242 V N 3.399 123.381 119.914 0.113 0.000 2.443 242 V HA 0.331 4.451 4.120 0.000 0.000 0.293 242 V C 0.300 176.441 176.094 0.078 0.000 1.021 242 V CA -0.838 61.539 62.300 0.128 0.000 0.848 242 V CB 1.370 33.290 31.823 0.163 0.000 0.998 242 V HN 0.743 nan 8.190 nan 0.000 0.424 243 R N 2.439 122.980 120.500 0.069 0.000 2.652 243 R HA 0.230 4.570 4.340 0.000 0.000 0.271 243 R C 1.493 177.820 176.300 0.044 0.000 1.129 243 R CA -0.494 55.635 56.100 0.048 0.000 1.200 243 R CB 0.785 31.110 30.300 0.042 0.000 1.146 243 R HN 0.799 nan 8.270 nan 0.000 0.581 244 K N 0.546 120.967 120.400 0.034 0.000 2.228 244 K HA -0.207 4.113 4.320 0.000 0.000 0.205 244 K C 0.904 177.524 176.600 0.032 0.000 1.045 244 K CA 2.089 58.395 56.287 0.030 0.000 0.931 244 K CB -0.280 32.234 32.500 0.024 0.000 0.727 244 K HN 0.509 nan 8.250 nan 0.000 0.458 245 N N 0.206 118.926 118.700 0.033 0.000 2.295 245 N HA 0.090 4.830 4.740 0.000 0.000 0.221 245 N C 0.767 176.300 175.510 0.039 0.000 1.129 245 N CA 0.345 53.414 53.050 0.032 0.000 0.836 245 N CB 0.422 38.925 38.487 0.026 0.000 1.040 245 N HN 0.439 nan 8.380 nan 0.000 0.494 246 G N -0.555 108.275 108.800 0.051 0.000 2.168 246 G HA2 -0.262 3.698 3.960 0.000 0.000 0.257 246 G HA3 -0.262 3.698 3.960 0.000 0.000 0.257 246 G C -0.406 174.538 174.900 0.072 0.000 0.997 246 G CA 0.494 45.635 45.100 0.067 0.000 0.708 246 G HN 0.325 nan 8.290 nan 0.000 0.520 247 V N 0.948 120.899 119.914 0.061 0.000 2.383 247 V HA 0.709 4.829 4.120 0.000 0.000 0.275 247 V C 0.937 177.075 176.094 0.073 0.000 1.036 247 V CA -0.433 61.899 62.300 0.053 0.000 0.889 247 V CB 1.146 32.989 31.823 0.033 0.000 0.985 247 V HN 0.975 nan 8.190 nan 0.000 0.459 248 A N 4.199 127.066 122.820 0.077 0.000 2.407 248 A HA 0.692 5.012 4.320 0.000 0.000 0.248 248 A C 0.595 178.225 177.584 0.076 0.000 1.082 248 A CA 0.179 52.286 52.037 0.116 0.000 0.785 248 A CB 0.514 19.566 19.000 0.087 0.000 1.020 248 A HN 1.403 nan 8.150 nan 0.000 0.489 249 A N 4.017 126.901 122.820 0.106 0.000 2.923 249 A HA 0.628 4.948 4.320 0.000 0.000 0.343 249 A C -2.596 175.045 177.584 0.096 0.000 1.199 249 A CA -1.452 50.632 52.037 0.079 0.000 0.878 249 A CB -0.310 18.733 19.000 0.071 0.000 1.104 249 A HN 0.600 nan 8.150 nan 0.000 0.483 250 P HA 0.282 nan 4.420 nan 0.000 0.269 250 P C 0.047 177.398 177.300 0.086 0.000 1.209 250 P CA 0.304 63.454 63.100 0.084 0.000 0.776 250 P CB 1.023 32.734 31.700 0.019 0.000 0.876 251 S N 0.308 116.084 115.700 0.126 0.000 2.556 251 S HA 0.649 5.119 4.470 0.000 0.000 0.271 251 S C -0.010 174.669 174.600 0.131 0.000 1.135 251 S CA -0.126 58.152 58.200 0.130 0.000 0.858 251 S CB 1.173 64.472 63.200 0.165 0.000 1.114 251 S HN 0.325 nan 8.310 nan 0.000 0.468 252 A N 1.452 124.308 122.820 0.060 0.000 2.382 252 A HA 0.262 4.582 4.320 0.000 0.000 0.228 252 A C 1.503 179.107 177.584 0.034 0.000 1.217 252 A CA 0.965 52.964 52.037 -0.065 0.000 0.923 252 A CB -0.331 18.615 19.000 -0.090 0.000 0.979 252 A HN 1.009 nan 8.150 nan 0.000 0.515 253 T N -4.352 110.297 114.554 0.159 0.000 2.969 253 T HA 0.299 4.649 4.350 0.000 0.000 0.250 253 T C 0.637 175.485 174.700 0.247 0.000 1.021 253 T CA 0.651 62.861 62.100 0.183 0.000 1.003 253 T CB 0.056 68.981 68.868 0.094 0.000 1.040 253 T HN 0.174 nan 8.240 nan 0.000 0.492 254 S N 0.730 116.584 115.700 0.257 0.000 2.500 254 S HA 0.555 5.025 4.470 0.000 0.000 0.301 254 S C -1.055 173.566 174.600 0.034 0.000 1.092 254 S CA -0.744 57.531 58.200 0.124 0.000 1.030 254 S CB 1.587 64.835 63.200 0.080 0.000 1.031 254 S HN 0.481 nan 8.310 nan 0.000 0.483 255 Q N 1.788 121.453 119.800 -0.226 0.000 2.193 255 Q HA 0.473 4.813 4.340 0.000 0.000 0.246 255 Q C -0.873 175.032 176.000 -0.157 0.000 0.959 255 Q CA -0.958 54.590 55.803 -0.426 0.000 0.904 255 Q CB 1.252 29.646 28.738 -0.573 0.000 1.238 255 Q HN 0.590 nan 8.270 nan 0.000 0.469 256 L N 1.960 123.119 121.223 -0.106 0.000 2.418 256 L HA 0.088 4.428 4.340 0.000 0.000 0.274 256 L C -0.162 176.642 176.870 -0.110 0.000 1.135 256 L CA 0.494 55.291 54.840 -0.071 0.000 0.870 256 L CB 0.422 42.448 42.059 -0.056 0.000 1.154 256 L HN 0.720 nan 8.230 nan 0.000 0.462 257 S N 1.922 117.570 115.700 -0.086 0.000 2.563 257 S HA 0.015 4.485 4.470 0.000 0.000 0.284 257 S C 1.441 175.989 174.600 -0.087 0.000 1.331 257 S CA 0.093 58.250 58.200 -0.071 0.000 1.047 257 S CB 0.491 63.665 63.200 -0.043 0.000 0.859 257 S HN 0.851 nan 8.310 nan 0.000 0.514 258 T N 0.082 114.605 114.554 -0.051 0.000 2.929 258 T HA -0.136 4.215 4.350 0.000 0.000 0.271 258 T C 1.692 176.369 174.700 -0.038 0.000 1.085 258 T CA 1.039 63.115 62.100 -0.039 0.000 1.125 258 T CB -0.368 68.506 68.868 0.010 0.000 0.874 258 T HN 0.664 nan 8.240 nan 0.000 0.494 259 R N 1.925 122.406 120.500 -0.032 0.000 2.092 259 R HA 0.242 4.582 4.340 0.000 0.000 0.231 259 R C 2.491 178.763 176.300 -0.046 0.000 1.119 259 R CA 1.473 57.558 56.100 -0.025 0.000 0.970 259 R CB -1.080 29.211 30.300 -0.015 0.000 0.864 259 R HN 0.491 nan 8.270 nan 0.000 0.440 260 A N 0.201 122.971 122.820 -0.084 0.000 1.929 260 A HA 0.007 4.327 4.320 0.000 0.000 0.216 260 A C 2.147 179.605 177.584 -0.210 0.000 1.176 260 A CA 1.080 53.044 52.037 -0.122 0.000 0.628 260 A CB -0.456 18.467 19.000 -0.128 0.000 0.816 260 A HN 0.331 nan 8.150 nan 0.000 0.444 261 L N -0.555 120.494 121.223 -0.290 0.000 2.083 261 L HA -0.211 4.129 4.340 0.000 0.000 0.209 261 L C 2.517 179.311 176.870 -0.127 0.000 1.083 261 L CA 1.589 56.130 54.840 -0.499 0.000 0.752 261 L CB -0.652 41.090 42.059 -0.529 0.000 0.899 261 L HN 0.464 nan 8.230 nan 0.000 0.433 262 E N 0.204 120.421 120.200 0.030 0.000 2.077 262 E HA -0.170 4.180 4.350 0.000 0.000 0.193 262 E C 2.268 178.957 176.600 0.149 0.000 0.989 262 E CA 1.045 57.543 56.400 0.164 0.000 0.800 262 E CB -0.317 29.434 29.700 0.086 0.000 0.746 262 E HN 0.561 nan 8.360 nan 0.000 0.452 263 G N 1.345 110.168 108.800 0.039 0.000 2.442 263 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 263 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 263 G C 1.585 176.506 174.900 0.035 0.000 1.141 263 G CA 0.614 45.732 45.100 0.031 0.000 0.763 263 G HN 0.125 nan 8.290 nan 0.000 0.554 264 I N -0.446 120.094 120.570 -0.051 0.000 2.163 264 I HA -0.158 4.012 4.170 0.000 0.000 0.243 264 I C 2.485 178.623 176.117 0.034 0.000 1.085 264 I CA 1.058 62.304 61.300 -0.091 0.000 1.347 264 I CB -0.315 37.494 38.000 -0.319 0.000 1.044 264 I HN 0.112 nan 8.210 nan 0.000 0.408 265 F N 0.811 120.831 119.950 0.117 0.000 2.134 265 F HA -0.238 4.289 4.527 0.000 0.000 0.299 265 F C 2.706 178.692 175.800 0.310 0.000 1.097 265 F CA 1.694 59.814 58.000 0.200 0.000 1.264 265 F CB -0.215 38.886 39.000 0.169 0.000 1.001 265 F HN 0.093 nan 8.300 nan 0.000 0.479 266 E N 0.221 120.653 120.200 0.387 0.000 2.106 266 E HA -0.189 4.161 4.350 0.000 0.000 0.192 266 E C 2.284 179.031 176.600 0.246 0.000 0.984 266 E CA 0.906 57.466 56.400 0.266 0.000 0.806 266 E CB -0.115 29.676 29.700 0.152 0.000 0.750 266 E HN 0.349 nan 8.360 nan 0.000 0.458 267 A N 0.297 123.233 122.820 0.195 0.000 1.898 267 A HA -0.124 4.196 4.320 0.000 0.000 0.216 267 A C 2.341 180.043 177.584 0.197 0.000 1.181 267 A CA 1.823 53.950 52.037 0.149 0.000 0.620 267 A CB -0.774 18.278 19.000 0.086 0.000 0.819 267 A HN 0.292 nan 8.150 nan 0.000 0.442 268 T N -1.146 113.571 114.554 0.271 0.000 2.708 268 T HA -0.164 4.186 4.350 0.000 0.000 0.266 268 T C 1.917 176.915 174.700 0.496 0.000 1.037 268 T CA 1.385 63.702 62.100 0.360 0.000 1.146 268 T CB -0.511 68.579 68.868 0.371 0.000 0.865 268 T HN 0.640 nan 8.240 nan 0.000 0.435 269 H N 1.407 120.753 119.070 0.460 0.000 2.352 269 H HA -0.010 4.547 4.556 0.000 0.000 0.299 269 H C 2.621 178.012 175.328 0.105 0.000 1.097 269 H CA 1.707 57.801 56.048 0.077 0.000 1.311 269 H CB -0.068 29.577 29.762 -0.195 0.000 1.377 269 H HN 0.237 nan 8.280 nan 0.000 0.504 270 R N 0.083 120.720 120.500 0.227 0.000 2.081 270 R HA -0.138 4.202 4.340 0.000 0.000 0.235 270 R C 2.595 178.927 176.300 0.053 0.000 1.131 270 R CA 1.345 57.526 56.100 0.136 0.000 0.960 270 R CB -0.322 30.053 30.300 0.124 0.000 0.856 270 R HN 0.258 nan 8.270 nan 0.000 0.436 271 L N 0.797 122.058 121.223 0.063 0.000 2.043 271 L HA -0.180 4.160 4.340 0.000 0.000 0.212 271 L C 1.869 178.698 176.870 -0.068 0.000 1.075 271 L CA 1.831 56.683 54.840 0.020 0.000 0.752 271 L CB -0.114 41.980 42.059 0.058 0.000 0.891 271 L HN 0.293 nan 8.230 nan 0.000 0.432 272 I N -2.965 117.505 120.570 -0.167 0.000 2.927 272 I HA -0.138 4.032 4.170 0.000 0.000 0.268 272 I C 1.213 176.939 176.117 -0.653 0.000 1.153 272 I CA 0.583 61.615 61.300 -0.447 0.000 1.459 272 I CB 0.051 37.675 38.000 -0.627 0.000 1.149 272 I HN 0.168 nan 8.210 nan 0.000 0.443 273 Y N 0.808 120.958 120.300 -0.249 0.000 2.430 273 Y HA 0.440 4.990 4.550 0.000 0.000 0.248 273 Y C 1.284 177.118 175.900 -0.111 0.000 1.108 273 Y CA 0.287 58.243 58.100 -0.240 0.000 1.264 273 Y CB 0.573 38.747 38.460 -0.477 0.000 1.172 273 Y HN 0.170 nan 8.280 nan 0.000 0.520 274 G N 0.967 109.786 108.800 0.032 0.000 2.660 274 G HA2 0.029 3.989 3.960 0.000 0.000 0.247 274 G HA3 0.029 3.989 3.960 0.000 0.000 0.247 274 G C -0.355 174.593 174.900 0.081 0.000 1.328 274 G CA -0.856 44.271 45.100 0.045 0.000 0.884 274 G HN 0.532 nan 8.290 nan 0.000 0.531 275 A N -0.055 122.801 122.820 0.060 0.000 2.445 275 A HA 0.604 4.924 4.320 0.000 0.000 0.242 275 A C 0.926 178.545 177.584 0.058 0.000 1.075 275 A CA 1.121 53.193 52.037 0.058 0.000 0.777 275 A CB 0.074 19.096 19.000 0.037 0.000 1.013 275 A HN 1.059 nan 8.150 nan 0.000 0.493 276 K N 1.748 122.177 120.400 0.048 0.000 2.180 276 K HA 0.234 4.554 4.320 0.000 0.000 0.251 276 K C -0.326 176.282 176.600 0.012 0.000 1.014 276 K CA -0.637 55.665 56.287 0.024 0.000 0.913 276 K CB 0.253 32.750 32.500 -0.005 0.000 1.008 276 K HN 0.641 nan 8.250 nan 0.000 0.490 277 D N 1.155 121.556 120.400 0.002 0.000 2.192 277 D HA -0.088 4.552 4.640 0.000 0.000 0.238 277 D C 0.414 176.712 176.300 -0.004 0.000 1.348 277 D CA 0.525 54.524 54.000 -0.001 0.000 0.938 277 D CB 0.181 40.976 40.800 -0.008 0.000 1.256 277 D HN 0.697 nan 8.370 nan 0.000 0.529 278 D N -2.693 117.703 120.400 -0.005 0.000 2.433 278 D HA 0.012 4.652 4.640 0.000 0.000 0.211 278 D C 1.141 177.434 176.300 -0.011 0.000 1.114 278 D CA -0.004 53.992 54.000 -0.007 0.000 0.837 278 D CB -0.058 40.740 40.800 -0.004 0.000 0.984 278 D HN 0.139 nan 8.370 nan 0.000 0.505 279 S N 0.260 115.952 115.700 -0.013 0.000 2.507 279 S HA 0.095 4.565 4.470 0.000 0.000 0.235 279 S C 2.121 176.708 174.600 -0.022 0.000 0.988 279 S CA 0.581 58.771 58.200 -0.016 0.000 0.944 279 S CB -0.777 62.414 63.200 -0.015 0.000 0.762 279 S HN 0.582 nan 8.310 nan 0.000 0.526 280 G N 0.285 109.068 108.800 -0.027 0.000 2.184 280 G HA2 -0.294 3.666 3.960 0.000 0.000 0.264 280 G HA3 -0.294 3.666 3.960 0.000 0.000 0.264 280 G C -0.053 174.818 174.900 -0.049 0.000 0.975 280 G CA 0.389 45.468 45.100 -0.035 0.000 0.642 280 G HN 0.653 nan 8.290 nan 0.000 0.536 281 Q N -0.012 119.760 119.800 -0.047 0.000 2.454 281 Q HA 0.478 4.818 4.340 0.000 0.000 0.247 281 Q C 0.846 176.787 176.000 -0.098 0.000 1.028 281 Q CA -0.053 55.716 55.803 -0.057 0.000 0.910 281 Q CB 0.642 29.362 28.738 -0.031 0.000 1.276 281 Q HN 0.409 nan 8.270 nan 0.000 0.489 282 R N 0.612 121.024 120.500 -0.148 0.000 2.500 282 R HA 0.176 4.516 4.340 0.000 0.000 0.275 282 R C -0.615 175.564 176.300 -0.201 0.000 1.051 282 R CA -0.309 55.595 56.100 -0.325 0.000 1.088 282 R CB 0.578 30.521 30.300 -0.594 0.000 1.063 282 R HN 0.753 nan 8.270 nan 0.000 0.511 283 Y N -0.200 120.067 120.300 -0.055 0.000 4.134 283 Y HA -0.250 4.300 4.550 0.000 0.000 0.234 283 Y C 0.879 176.706 175.900 -0.121 0.000 1.200 283 Y CA -0.308 57.750 58.100 -0.070 0.000 1.958 283 Y CB -1.827 36.614 38.460 -0.032 0.000 1.605 283 Y HN 0.596 nan 8.280 nan 0.000 0.690 284 L N -0.807 120.387 121.223 -0.048 0.000 2.375 284 L HA 0.269 4.609 4.340 0.000 0.000 0.215 284 L C 1.506 178.153 176.870 -0.372 0.000 1.108 284 L CA 0.806 55.564 54.840 -0.137 0.000 0.830 284 L CB 0.067 42.070 42.059 -0.092 0.000 0.959 284 L HN 0.386 nan 8.230 nan 0.000 0.457 285 A N -1.704 120.859 122.820 -0.428 0.000 2.387 285 A HA 0.497 4.817 4.320 0.000 0.000 0.298 285 A C -1.204 176.123 177.584 -0.428 0.000 1.165 285 A CA -0.615 50.888 52.037 -0.891 0.000 0.814 285 A CB 0.576 19.339 19.000 -0.395 0.000 1.357 285 A HN 0.009 nan 8.150 nan 0.000 0.443 286 W N 1.070 122.243 121.300 -0.212 0.000 2.137 286 W HA 0.432 5.092 4.660 -0.000 0.000 0.344 286 W C 0.727 177.215 176.519 -0.052 0.000 1.286 286 W CA 0.432 57.772 57.345 -0.007 0.000 1.240 286 W CB 0.562 30.169 29.460 0.246 0.000 1.141 286 W HN 0.909 nan 8.180 nan 0.000 0.579 287 S N -0.588 115.101 115.700 -0.017 0.000 2.806 287 S HA 0.605 5.075 4.470 0.000 0.000 0.306 287 S C 0.852 175.108 174.600 -0.573 0.000 1.167 287 S CA -0.270 57.867 58.200 -0.105 0.000 0.847 287 S CB 1.277 64.539 63.200 0.105 0.000 1.216 287 S HN 0.548 nan 8.310 nan 0.000 0.532 288 G N -0.113 108.566 108.800 -0.202 0.000 2.485 288 G HA2 -0.237 3.723 3.960 0.000 0.000 0.221 288 G HA3 -0.237 3.723 3.960 0.000 0.000 0.221 288 G C 1.040 175.839 174.900 -0.169 0.000 1.115 288 G CA 1.426 46.459 45.100 -0.111 0.000 0.751 288 G HN 0.903 nan 8.290 nan 0.000 0.567 289 H N -0.456 118.469 119.070 -0.242 0.000 2.551 289 H HA 0.345 4.901 4.556 0.000 0.000 0.271 289 H C 2.462 177.642 175.328 -0.247 0.000 0.984 289 H CA 0.631 56.575 56.048 -0.174 0.000 1.164 289 H CB 0.341 30.064 29.762 -0.066 0.000 1.437 289 H HN 0.224 nan 8.280 nan 0.000 0.550 290 S N -0.372 115.077 115.700 -0.418 0.000 2.382 290 S HA -0.149 4.321 4.470 0.000 0.000 0.228 290 S C 2.276 176.761 174.600 -0.192 0.000 1.027 290 S CA 0.994 59.011 58.200 -0.306 0.000 0.991 290 S CB -0.258 62.754 63.200 -0.313 0.000 0.823 290 S HN 0.641 nan 8.310 nan 0.000 0.469 291 A N 1.482 124.180 122.820 -0.204 0.000 2.014 291 A HA 0.010 4.330 4.320 0.000 0.000 0.218 291 A C 2.109 179.628 177.584 -0.108 0.000 1.163 291 A CA 0.673 52.745 52.037 0.058 0.000 0.652 291 A CB -0.268 18.808 19.000 0.126 0.000 0.808 291 A HN 0.350 nan 8.150 nan 0.000 0.449 292 R N -0.663 119.658 120.500 -0.298 0.000 2.062 292 R HA -0.097 4.243 4.340 0.000 0.000 0.231 292 R C 2.211 178.288 176.300 -0.372 0.000 1.136 292 R CA 1.549 57.436 56.100 -0.356 0.000 0.948 292 R CB -0.905 29.056 30.300 -0.565 0.000 0.845 292 R HN 0.475 nan 8.270 nan 0.000 0.430 293 V N 0.658 120.236 119.914 -0.561 0.000 2.427 293 V HA -0.075 4.045 4.120 0.000 0.000 0.248 293 V C 1.984 177.909 176.094 -0.281 0.000 1.051 293 V CA 2.369 64.294 62.300 -0.624 0.000 1.048 293 V CB -0.637 30.809 31.823 -0.628 0.000 0.666 293 V HN 0.426 nan 8.190 nan 0.000 0.456 294 G N -0.621 108.104 108.800 -0.124 0.000 2.402 294 G HA2 -0.135 3.825 3.960 0.000 0.000 0.216 294 G HA3 -0.135 3.825 3.960 0.000 0.000 0.216 294 G C 1.772 176.712 174.900 0.067 0.000 1.162 294 G CA 1.002 46.114 45.100 0.021 0.000 0.777 294 G HN 0.841 nan 8.290 nan 0.000 0.539 295 A N 1.171 123.980 122.820 -0.018 0.000 1.898 295 A HA 0.330 4.650 4.320 0.000 0.000 0.216 295 A C 2.814 180.345 177.584 -0.089 0.000 1.181 295 A CA 2.079 54.001 52.037 -0.191 0.000 0.620 295 A CB -0.783 17.918 19.000 -0.498 0.000 0.819 295 A HN 0.753 nan 8.150 nan 0.000 0.442 296 A N 0.043 122.833 122.820 -0.050 0.000 1.883 296 A HA -0.213 4.107 4.320 0.000 0.000 0.217 296 A C 2.263 179.838 177.584 -0.015 0.000 1.186 296 A CA 1.679 53.714 52.037 -0.003 0.000 0.624 296 A CB -0.494 18.495 19.000 -0.019 0.000 0.822 296 A HN 0.555 nan 8.150 nan 0.000 0.444 297 R N -0.593 119.894 120.500 -0.023 0.000 2.092 297 R HA -0.084 4.256 4.340 0.000 0.000 0.231 297 R C 1.487 177.798 176.300 0.020 0.000 1.119 297 R CA 1.277 57.378 56.100 0.001 0.000 0.970 297 R CB -0.351 29.950 30.300 0.002 0.000 0.864 297 R HN 0.505 nan 8.270 nan 0.000 0.440 298 D N 0.604 121.027 120.400 0.039 0.000 2.117 298 D HA -0.132 4.508 4.640 0.000 0.000 0.198 298 D C 1.893 178.215 176.300 0.038 0.000 0.982 298 D CA 1.190 55.226 54.000 0.061 0.000 0.828 298 D CB -0.055 40.829 40.800 0.140 0.000 0.967 298 D HN 0.168 nan 8.370 nan 0.000 0.464 299 M N 0.712 120.323 119.600 0.019 0.000 2.065 299 M HA -0.169 4.311 4.480 0.000 0.000 0.259 299 M C 2.321 178.628 176.300 0.012 0.000 1.069 299 M CA 1.613 56.920 55.300 0.012 0.000 1.110 299 M CB -0.134 32.469 32.600 0.005 0.000 1.328 299 M HN -0.021 nan 8.290 nan 0.000 0.405 300 A N 0.079 122.903 122.820 0.007 0.000 1.883 300 A HA -0.208 4.112 4.320 0.000 0.000 0.217 300 A C 2.106 179.695 177.584 0.007 0.000 1.186 300 A CA 1.803 53.842 52.037 0.003 0.000 0.624 300 A CB -0.747 18.251 19.000 -0.003 0.000 0.822 300 A HN 0.443 nan 8.150 nan 0.000 0.444 301 R N -0.845 119.662 120.500 0.012 0.000 2.127 301 R HA -0.092 4.249 4.340 0.000 0.000 0.238 301 R C 2.040 178.349 176.300 0.015 0.000 1.134 301 R CA 1.115 57.223 56.100 0.014 0.000 0.975 301 R CB -0.332 29.979 30.300 0.018 0.000 0.865 301 R HN 0.508 nan 8.270 nan 0.000 0.447 302 A N -0.156 122.675 122.820 0.018 0.000 2.238 302 A HA 0.196 4.516 4.320 0.000 0.000 0.208 302 A C 1.164 178.756 177.584 0.014 0.000 1.177 302 A CA 0.664 52.712 52.037 0.018 0.000 0.804 302 A CB -0.037 18.977 19.000 0.024 0.000 0.823 302 A HN 0.434 nan 8.150 nan 0.000 0.482 303 G N -0.666 108.140 108.800 0.010 0.000 2.221 303 G HA2 -0.189 3.771 3.960 0.000 0.000 0.265 303 G HA3 -0.189 3.771 3.960 0.000 0.000 0.265 303 G C 0.165 175.070 174.900 0.008 0.000 1.041 303 G CA 0.190 45.294 45.100 0.007 0.000 0.807 303 G HN 0.722 nan 8.290 nan 0.000 0.502 304 V N 1.155 121.075 119.914 0.009 0.000 2.740 304 V HA 0.435 4.555 4.120 0.000 0.000 0.303 304 V C 1.459 177.558 176.094 0.008 0.000 1.054 304 V CA 0.303 62.610 62.300 0.011 0.000 1.106 304 V CB 1.371 33.202 31.823 0.013 0.000 0.957 304 V HN 1.043 nan 8.190 nan 0.000 0.486 305 S N 4.321 120.028 115.700 0.010 0.000 2.585 305 S HA 0.330 4.800 4.470 0.000 0.000 0.273 305 S C 1.018 175.624 174.600 0.010 0.000 1.339 305 S CA -0.531 57.674 58.200 0.008 0.000 1.028 305 S CB 0.592 63.798 63.200 0.010 0.000 0.906 305 S HN 0.486 nan 8.310 nan 0.000 0.528 306 I N 2.012 122.583 120.570 0.003 0.000 2.163 306 I HA -0.083 4.087 4.170 0.000 0.000 0.243 306 I C -0.462 175.667 176.117 0.019 0.000 1.085 306 I CA 0.866 62.165 61.300 -0.001 0.000 1.347 306 I CB -1.294 36.695 38.000 -0.018 0.000 1.044 306 I HN 0.571 nan 8.210 nan 0.000 0.408 307 P HA -0.195 nan 4.420 nan 0.000 0.216 307 P C 1.296 178.626 177.300 0.050 0.000 1.150 307 P CA 1.590 64.712 63.100 0.037 0.000 0.843 307 P CB -0.123 31.592 31.700 0.026 0.000 0.787 308 E N -0.505 119.719 120.200 0.040 0.000 2.107 308 E HA -0.064 4.286 4.350 0.000 0.000 0.191 308 E C 2.242 178.881 176.600 0.065 0.000 0.982 308 E CA 0.692 57.117 56.400 0.043 0.000 0.809 308 E CB -0.346 29.370 29.700 0.028 0.000 0.756 308 E HN 0.294 nan 8.360 nan 0.000 0.459 309 I N 0.824 121.438 120.570 0.074 0.000 2.179 309 I HA -0.312 3.858 4.170 0.000 0.000 0.242 309 I C 2.582 178.855 176.117 0.260 0.000 1.088 309 I CA 1.150 62.523 61.300 0.122 0.000 1.357 309 I CB -0.268 37.769 38.000 0.063 0.000 1.051 309 I HN 0.131 nan 8.210 nan 0.000 0.409 310 M N -0.156 119.582 119.600 0.229 0.000 2.108 310 M HA -0.281 4.199 4.480 0.000 0.000 0.261 310 M C 2.439 178.891 176.300 0.254 0.000 1.066 310 M CA 1.836 57.344 55.300 0.346 0.000 1.107 310 M CB -0.471 32.250 32.600 0.201 0.000 1.356 310 M HN 0.285 nan 8.290 nan 0.000 0.406 311 Q N 0.167 120.048 119.800 0.135 0.000 2.167 311 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 311 Q C 2.025 178.042 176.000 0.027 0.000 0.970 311 Q CA 1.500 57.342 55.803 0.064 0.000 0.855 311 Q CB 0.001 28.765 28.738 0.043 0.000 0.911 311 Q HN 0.549 nan 8.270 nan 0.000 0.438 312 A N 0.163 123.013 122.820 0.050 0.000 1.877 312 A HA -0.078 4.242 4.320 0.000 0.000 0.216 312 A C 2.086 179.615 177.584 -0.091 0.000 1.186 312 A CA 1.617 53.651 52.037 -0.006 0.000 0.620 312 A CB -0.836 18.176 19.000 0.019 0.000 0.822 312 A HN 0.533 nan 8.150 nan 0.000 0.443 313 G N -2.396 106.338 108.800 -0.109 0.000 3.042 313 G HA2 0.382 4.342 3.960 0.000 0.000 0.212 313 G HA3 0.382 4.342 3.960 0.000 0.000 0.212 313 G C 1.085 175.561 174.900 -0.706 0.000 1.166 313 G CA 0.524 45.245 45.100 -0.631 0.000 0.767 313 G HN 1.649 nan 8.290 nan 0.000 0.546 314 G N -0.928 107.693 108.800 -0.299 0.000 2.160 314 G HA2 -0.254 3.706 3.960 0.000 0.000 0.251 314 G HA3 -0.254 3.706 3.960 0.000 0.000 0.251 314 G C 0.328 175.121 174.900 -0.179 0.000 1.008 314 G CA -0.100 44.867 45.100 -0.221 0.000 0.724 314 G HN 0.265 nan 8.290 nan 0.000 0.514 315 W N 0.234 121.543 121.300 0.015 0.000 2.218 315 W HA 0.494 5.154 4.660 0.000 0.000 0.326 315 W C 1.417 177.943 176.519 0.011 0.000 1.276 315 W CA 0.519 57.876 57.345 0.021 0.000 1.210 315 W CB 0.934 30.412 29.460 0.030 0.000 1.143 315 W HN 0.373 nan 8.180 nan 0.000 0.563 316 T N -1.076 113.620 114.554 0.235 0.000 3.129 316 T HA 0.097 4.447 4.350 0.000 0.000 0.267 316 T C -0.037 174.730 174.700 0.112 0.000 1.018 316 T CA -0.177 62.003 62.100 0.133 0.000 0.903 316 T CB -0.096 68.822 68.868 0.083 0.000 1.067 316 T HN 0.334 nan 8.240 nan 0.000 0.549 317 N N 1.165 119.944 118.700 0.132 0.000 2.478 317 N HA 0.177 4.917 4.740 0.000 0.000 0.291 317 N C 1.060 176.570 175.510 0.000 0.000 1.090 317 N CA -0.175 52.910 53.050 0.059 0.000 0.911 317 N CB 2.637 41.157 38.487 0.055 0.000 1.546 317 N HN 0.048 nan 8.380 nan 0.000 0.500 318 V N 1.972 121.873 119.914 -0.021 0.000 2.867 318 V HA -0.190 3.930 4.120 0.000 0.000 0.260 318 V C 1.671 177.697 176.094 -0.114 0.000 1.099 318 V CA 2.155 64.418 62.300 -0.061 0.000 1.122 318 V CB -0.944 30.855 31.823 -0.040 0.000 0.708 318 V HN 0.785 nan 8.190 nan 0.000 0.490 319 N N 1.006 119.640 118.700 -0.109 0.000 2.173 319 N HA -0.132 4.608 4.740 0.000 0.000 0.184 319 N C 1.837 177.220 175.510 -0.211 0.000 1.025 319 N CA 1.412 54.383 53.050 -0.131 0.000 0.852 319 N CB -0.497 37.934 38.487 -0.092 0.000 0.998 319 N HN 0.408 nan 8.380 nan 0.000 0.427 320 I N 0.864 121.274 120.570 -0.267 0.000 2.315 320 I HA -0.114 4.056 4.170 0.000 0.000 0.248 320 I C 1.764 177.526 176.117 -0.591 0.000 1.117 320 I CA 0.786 61.839 61.300 -0.411 0.000 1.404 320 I CB -0.236 37.566 38.000 -0.331 0.000 1.071 320 I HN 0.115 nan 8.210 nan 0.000 0.419 321 V N 0.306 119.828 119.914 -0.653 0.000 2.332 321 V HA -0.336 3.784 4.120 0.000 0.000 0.248 321 V C 2.538 178.438 176.094 -0.323 0.000 1.055 321 V CA 2.374 64.289 62.300 -0.642 0.000 1.038 321 V CB -0.820 30.681 31.823 -0.537 0.000 0.651 321 V HN 0.505 nan 8.190 nan 0.000 0.450 322 M N 0.316 119.767 119.600 -0.249 0.000 2.229 322 M HA -0.113 4.367 4.480 0.000 0.000 0.264 322 M C 1.930 178.141 176.300 -0.149 0.000 1.063 322 M CA 1.535 56.741 55.300 -0.157 0.000 1.114 322 M CB -0.724 31.800 32.600 -0.127 0.000 1.387 322 M HN 0.324 nan 8.290 nan 0.000 0.420 323 N N -0.891 117.675 118.700 -0.224 0.000 2.270 323 N HA -0.145 4.595 4.740 0.000 0.000 0.181 323 N C 1.554 176.959 175.510 -0.175 0.000 1.016 323 N CA 1.228 54.143 53.050 -0.224 0.000 0.870 323 N CB -0.115 38.184 38.487 -0.313 0.000 0.979 323 N HN 0.551 nan 8.380 nan 0.000 0.431 324 Y N 0.785 121.003 120.300 -0.137 0.000 2.439 324 Y HA 0.010 4.560 4.550 0.000 0.000 0.292 324 Y C 0.979 176.831 175.900 -0.080 0.000 1.130 324 Y CA 0.215 58.252 58.100 -0.105 0.000 1.254 324 Y CB 0.233 38.612 38.460 -0.136 0.000 1.000 324 Y HN 0.055 nan 8.280 nan 0.000 0.554 325 I N 0.026 120.631 120.570 0.058 0.000 2.417 325 I HA 0.335 4.505 4.170 0.000 0.000 0.283 325 I C 0.102 176.219 176.117 0.001 0.000 1.121 325 I CA -0.442 60.872 61.300 0.023 0.000 1.211 325 I CB 0.294 38.295 38.000 0.001 0.000 1.492 325 I HN 0.067 nan 8.210 nan 0.000 0.522 326 R N 3.156 123.661 120.500 0.008 0.000 2.661 326 R HA 0.438 4.778 4.340 0.000 0.000 0.429 326 R C -0.197 176.104 176.300 0.003 0.000 1.044 326 R CA -0.649 55.449 56.100 -0.003 0.000 1.065 326 R CB -0.433 29.859 30.300 -0.014 0.000 1.377 326 R HN 0.657 nan 8.270 nan 0.000 0.600 335 M N 0.949 120.547 119.600 -0.003 0.000 2.319 335 M HA 0.018 4.498 4.480 0.000 0.000 0.265 335 M C 2.023 178.321 176.300 -0.003 0.000 1.068 335 M CA 1.383 56.681 55.300 -0.003 0.000 1.118 335 M CB -0.729 31.869 32.600 -0.004 0.000 1.395 335 M HN 0.314 nan 8.290 nan 0.000 0.435 336 V N 0.263 120.176 119.914 -0.002 0.000 2.295 336 V HA -0.279 3.842 4.120 0.000 0.000 0.246 336 V C 2.371 178.464 176.094 -0.001 0.000 1.049 336 V CA 1.638 63.938 62.300 -0.001 0.000 1.024 336 V CB -0.761 31.061 31.823 -0.001 0.000 0.648 336 V HN 0.444 nan 8.190 nan 0.000 0.447 337 R N -0.319 120.180 120.500 -0.001 0.000 2.105 337 R HA -0.136 4.204 4.340 0.000 0.000 0.239 337 R C 2.280 178.579 176.300 -0.001 0.000 1.135 337 R CA 1.410 57.509 56.100 -0.001 0.000 0.967 337 R CB -0.519 29.781 30.300 -0.001 0.000 0.861 337 R HN 0.415 nan 8.270 nan 0.000 0.442 338 L N 0.470 121.692 121.223 -0.001 0.000 2.141 338 L HA -0.119 4.221 4.340 0.000 0.000 0.209 338 L C 2.069 178.938 176.870 -0.001 0.000 1.094 338 L CA 0.902 55.741 54.840 -0.002 0.000 0.763 338 L CB -0.099 41.959 42.059 -0.002 0.000 0.908 338 L HN 0.166 nan 8.230 nan 0.000 0.437 339 L N -0.665 120.557 121.223 -0.002 0.000 2.610 339 L HA -0.003 4.337 4.340 0.000 0.000 0.232 339 L C 0.395 177.264 176.870 -0.001 0.000 1.149 339 L CA 0.160 54.999 54.840 -0.001 0.000 0.872 339 L CB -0.122 41.935 42.059 -0.002 0.000 0.992 339 L HN 0.195 nan 8.230 nan 0.000 0.447 340 E N 0.323 120.522 120.200 -0.001 0.000 2.166 340 E HA 0.296 4.646 4.350 0.000 0.000 0.275 340 E C -0.495 176.104 176.600 -0.001 0.000 0.941 340 E CA -0.613 55.786 56.400 -0.001 0.000 0.784 340 E CB 1.440 31.140 29.700 -0.000 0.000 1.115 340 E HN -0.017 nan 8.360 nan 0.000 0.399 341 D N 0.000 120.400 120.400 -0.000 0.000 6.856 341 D HA 0.000 4.640 4.640 0.000 0.000 0.175 341 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 341 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683