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 3lgk_1_A DATA FIRST_RESID 18 DATA SEQUENCE PPSLRLPVIE AAFPRQLHPY WPKLQETTRT WLLEKRLMPA DKVEEYADGL DATA SEQUENCE CYTDLMAGYY LGAPDEVLQA IADYSAWFFV WNDRHDRDIV HGRAGAWRRL DATA SEQUENCE RGLLHTALDS PGDHLHHEDT LVAGFADSVR RLYAFLPATW NARFARHFHT DATA SEQUENCE VIEAYDREFH NRTRGIVPGV EEYLELRRLT FAHWIWTDLL EPSSGCELPD DATA SEQUENCE AVRKHPAYRR AALLSQEFAA WYNDLCSLPK EIAGDEVHNL GISLITHHSL DATA SEQUENCE TLEEAIGEVR RRVEECITEF LAVERDALRF ADELADGTVR GKELSGAVRA DATA SEQUENCE NVGNMRNWFS SVYWFHHE 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.303 177.300 0.005 0.000 1.155 18 P CA 0.000 63.078 63.100 -0.036 0.000 0.800 18 P CB 0.000 31.641 31.700 -0.099 0.000 0.726 19 P HA -0.258 nan 4.420 nan 0.000 0.216 19 P C 1.450 178.773 177.300 0.038 0.000 1.154 19 P CA 1.867 64.987 63.100 0.033 0.000 0.865 19 P CB 0.092 31.803 31.700 0.018 0.000 0.789 20 S N -1.081 114.625 115.700 0.010 0.000 2.419 20 S HA -0.089 4.388 4.470 0.012 0.000 0.233 20 S C 1.754 176.373 174.600 0.032 0.000 1.016 20 S CA 1.050 59.253 58.200 0.005 0.000 0.974 20 S CB -1.355 61.826 63.200 -0.032 0.000 0.786 20 S HN 0.129 nan 8.310 nan 0.000 0.492 21 L N 0.052 121.297 121.223 0.037 0.000 2.554 21 L HA 0.309 4.657 4.340 0.012 0.000 0.225 21 L C 1.395 178.481 176.870 0.360 0.000 1.104 21 L CA -0.195 54.709 54.840 0.107 0.000 0.866 21 L CB -0.127 41.876 42.059 -0.094 0.000 1.047 21 L HN 0.199 nan 8.230 nan 0.000 0.468 22 R N 1.534 122.199 120.500 0.276 0.000 2.438 22 R HA 0.394 4.741 4.340 0.012 0.000 0.287 22 R C -0.968 175.466 176.300 0.224 0.000 1.077 22 R CA -0.058 56.235 56.100 0.321 0.000 1.034 22 R CB 0.564 30.990 30.300 0.209 0.000 0.993 22 R HN 0.105 nan 8.270 nan 0.000 0.459 23 L N 7.618 128.927 121.223 0.143 0.000 2.454 23 L HA 0.328 4.675 4.340 0.012 0.000 0.258 23 L C -1.858 174.866 176.870 -0.244 0.000 1.025 23 L CA -1.975 52.802 54.840 -0.104 0.000 0.901 23 L CB 2.161 44.061 42.059 -0.264 0.000 1.210 23 L HN 0.599 nan 8.230 nan 0.000 0.457 24 P HA -0.150 nan 4.420 nan 0.000 0.218 24 P C 1.723 178.950 177.300 -0.122 0.000 1.148 24 P CA 0.852 63.901 63.100 -0.085 0.000 0.822 24 P CB 0.394 32.077 31.700 -0.028 0.000 0.784 25 V N -0.208 119.619 119.914 -0.146 0.000 2.343 25 V HA -0.215 3.912 4.120 0.012 0.000 0.247 25 V C 2.354 178.352 176.094 -0.159 0.000 1.051 25 V CA 1.490 63.720 62.300 -0.116 0.000 1.036 25 V CB -1.032 30.733 31.823 -0.097 0.000 0.654 25 V HN 0.044 nan 8.190 nan 0.000 0.451 26 I N 0.237 120.532 120.570 -0.459 0.000 2.179 26 I HA -0.195 3.982 4.170 0.012 0.000 0.242 26 I C 2.543 178.467 176.117 -0.322 0.000 1.088 26 I CA 1.618 62.527 61.300 -0.652 0.000 1.357 26 I CB -1.280 35.920 38.000 -1.334 0.000 1.051 26 I HN 0.464 nan 8.210 nan 0.000 0.409 27 E N 0.922 120.909 120.200 -0.354 0.000 2.110 27 E HA -0.165 4.192 4.350 0.012 0.000 0.193 27 E C 2.261 178.913 176.600 0.088 0.000 0.988 27 E CA 1.400 57.800 56.400 -0.000 0.000 0.804 27 E CB -0.072 29.655 29.700 0.045 0.000 0.745 27 E HN 0.503 nan 8.360 nan 0.000 0.458 28 A N 0.898 123.731 122.820 0.022 0.000 1.935 28 A HA 0.198 4.525 4.320 0.012 0.000 0.214 28 A C 2.150 179.756 177.584 0.037 0.000 1.178 28 A CA 1.200 53.258 52.037 0.034 0.000 0.640 28 A CB 0.048 19.054 19.000 0.009 0.000 0.825 28 A HN 0.241 nan 8.150 nan 0.000 0.447 29 A N -2.298 120.563 122.820 0.069 0.000 2.382 29 A HA 0.563 4.890 4.320 0.012 0.000 0.228 29 A C 0.133 177.637 177.584 -0.134 0.000 1.217 29 A CA -0.143 51.887 52.037 -0.012 0.000 0.923 29 A CB 0.108 19.091 19.000 -0.028 0.000 0.979 29 A HN 0.329 nan 8.150 nan 0.000 0.515 30 F N 1.891 121.771 119.950 -0.117 0.000 2.531 30 F HA 0.298 4.832 4.527 0.011 0.000 0.333 30 F C -2.365 173.450 175.800 0.026 0.000 1.292 30 F CA -2.277 55.664 58.000 -0.097 0.000 1.184 30 F CB 1.271 40.141 39.000 -0.217 0.000 1.426 30 F HN 0.020 nan 8.300 nan 0.000 0.559 31 P HA 0.002 nan 4.420 nan 0.000 0.264 31 P C -0.328 177.062 177.300 0.149 0.000 1.193 31 P CA -0.153 63.023 63.100 0.127 0.000 0.763 31 P CB 0.578 32.304 31.700 0.044 0.000 0.810 32 R N 2.784 123.367 120.500 0.137 0.000 2.590 32 R HA 0.259 4.607 4.340 0.012 0.000 0.274 32 R C -0.017 176.327 176.300 0.073 0.000 1.061 32 R CA -0.417 55.761 56.100 0.130 0.000 1.081 32 R CB 0.289 30.595 30.300 0.010 0.000 0.984 32 R HN 0.446 nan 8.270 nan 0.000 0.448 33 Q N 1.520 121.384 119.800 0.106 0.000 2.387 33 Q HA 0.509 4.857 4.340 0.012 0.000 0.273 33 Q C -1.250 174.812 176.000 0.102 0.000 1.089 33 Q CA -1.205 54.652 55.803 0.090 0.000 0.824 33 Q CB 2.467 31.271 28.738 0.109 0.000 1.367 33 Q HN 0.497 nan 8.270 nan 0.000 0.443 34 L N 1.207 122.492 121.223 0.103 0.000 2.470 34 L HA 0.309 4.657 4.340 0.012 0.000 0.268 34 L C -0.865 176.154 176.870 0.250 0.000 0.964 34 L CA -0.387 54.538 54.840 0.142 0.000 0.839 34 L CB 1.522 43.587 42.059 0.010 0.000 1.276 34 L HN 0.611 nan 8.230 nan 0.000 0.403 35 H N 6.126 125.332 119.070 0.227 0.000 2.964 35 H HA 0.191 4.754 4.556 0.011 0.000 0.328 35 H C -1.916 173.624 175.328 0.352 0.000 1.030 35 H CA -1.079 55.121 56.048 0.252 0.000 1.445 35 H CB 1.551 31.466 29.762 0.254 0.000 1.449 35 H HN 0.464 nan 8.280 nan 0.000 0.581 36 P HA -0.126 nan 4.420 nan 0.000 0.230 36 P C 0.846 178.335 177.300 0.315 0.000 1.158 36 P CA 0.840 64.135 63.100 0.325 0.000 0.769 36 P CB -0.212 31.574 31.700 0.143 0.000 0.807 37 Y N 0.227 120.782 120.300 0.426 0.000 2.578 37 Y HA -0.069 4.489 4.550 0.014 0.000 0.297 37 Y C 1.920 177.848 175.900 0.046 0.000 1.176 37 Y CA -0.276 57.913 58.100 0.149 0.000 1.315 37 Y CB -0.784 37.732 38.460 0.093 0.000 1.031 37 Y HN 0.101 nan 8.280 nan 0.000 0.524 38 W N 0.700 122.055 121.300 0.091 0.000 2.305 38 W HA -0.188 4.479 4.660 0.011 0.000 0.308 38 W C -1.297 175.164 176.519 -0.096 0.000 1.226 38 W CA 1.341 58.687 57.345 0.002 0.000 1.253 38 W CB -2.232 27.275 29.460 0.078 0.000 1.146 38 W HN 0.164 nan 8.180 nan 0.000 0.507 39 P HA -0.147 nan 4.420 nan 0.000 0.216 39 P C 1.613 178.664 177.300 -0.416 0.000 1.153 39 P CA 2.340 64.988 63.100 -0.753 0.000 0.844 39 P CB -0.249 30.854 31.700 -0.996 0.000 0.787 40 K N -0.443 119.625 120.400 -0.553 0.000 2.148 40 K HA -0.080 4.247 4.320 0.012 0.000 0.204 40 K C 1.870 178.158 176.600 -0.520 0.000 1.050 40 K CA 0.732 56.700 56.287 -0.532 0.000 0.942 40 K CB -1.290 30.811 32.500 -0.664 0.000 0.724 40 K HN -0.060 nan 8.250 nan 0.000 0.446 41 L N 1.251 122.090 121.223 -0.639 0.000 1.989 41 L HA -0.195 4.153 4.340 0.012 0.000 0.211 41 L C 2.424 179.283 176.870 -0.018 0.000 1.071 41 L CA 1.984 56.676 54.840 -0.247 0.000 0.749 41 L CB -0.763 41.263 42.059 -0.055 0.000 0.890 41 L HN 0.423 nan 8.230 nan 0.000 0.431 42 Q N -0.648 119.167 119.800 0.025 0.000 2.050 42 Q HA -0.294 4.053 4.340 0.012 0.000 0.202 42 Q C 2.209 178.265 176.000 0.093 0.000 0.980 42 Q CA 2.153 58.020 55.803 0.107 0.000 0.840 42 Q CB -0.276 28.551 28.738 0.148 0.000 0.898 42 Q HN 0.723 nan 8.270 nan 0.000 0.424 43 E N -0.731 119.487 120.200 0.030 0.000 2.077 43 E HA -0.164 4.193 4.350 0.012 0.000 0.193 43 E C 1.652 178.299 176.600 0.078 0.000 0.989 43 E CA 1.760 58.186 56.400 0.043 0.000 0.800 43 E CB 0.035 29.732 29.700 -0.006 0.000 0.746 43 E HN 0.373 nan 8.360 nan 0.000 0.452 44 T N -0.195 114.397 114.554 0.064 0.000 2.904 44 T HA -0.073 4.284 4.350 0.012 0.000 0.267 44 T C 1.826 176.639 174.700 0.188 0.000 1.059 44 T CA 1.449 63.618 62.100 0.114 0.000 1.137 44 T CB -0.267 68.662 68.868 0.101 0.000 0.879 44 T HN 0.196 nan 8.240 nan 0.000 0.467 45 T N 1.592 116.260 114.554 0.189 0.000 2.812 45 T HA -0.029 4.328 4.350 0.012 0.000 0.264 45 T C 2.046 176.945 174.700 0.332 0.000 1.042 45 T CA 0.751 63.017 62.100 0.277 0.000 1.140 45 T CB -0.115 68.918 68.868 0.274 0.000 0.870 45 T HN 0.276 nan 8.240 nan 0.000 0.445 46 R N 0.669 121.321 120.500 0.254 0.000 2.091 46 R HA -0.132 4.215 4.340 0.012 0.000 0.238 46 R C 2.266 178.682 176.300 0.193 0.000 1.136 46 R CA 1.797 58.029 56.100 0.220 0.000 0.959 46 R CB -0.613 29.788 30.300 0.169 0.000 0.856 46 R HN 0.285 nan 8.270 nan 0.000 0.437 47 T N -0.267 114.400 114.554 0.188 0.000 2.788 47 T HA -0.179 4.178 4.350 0.012 0.000 0.268 47 T C 1.030 175.849 174.700 0.199 0.000 1.044 47 T CA 1.443 63.640 62.100 0.162 0.000 1.139 47 T CB -0.322 68.634 68.868 0.146 0.000 0.867 47 T HN 0.522 nan 8.240 nan 0.000 0.454 48 W N 1.564 122.908 121.300 0.074 0.000 2.379 48 W HA 0.055 4.723 4.660 0.013 0.000 0.307 48 W C 1.720 178.282 176.519 0.071 0.000 1.200 48 W CA 0.633 58.021 57.345 0.072 0.000 1.297 48 W CB -0.536 28.975 29.460 0.084 0.000 1.140 48 W HN 0.132 nan 8.180 nan 0.000 0.507 49 L N 0.199 121.538 121.223 0.193 0.000 2.042 49 L HA -0.286 4.062 4.340 0.012 0.000 0.210 49 L C 2.516 179.327 176.870 -0.098 0.000 1.076 49 L CA 1.489 56.316 54.840 -0.022 0.000 0.749 49 L CB -1.059 41.063 42.059 0.105 0.000 0.893 49 L HN 0.077 nan 8.230 nan 0.000 0.432 50 L N -0.546 120.668 121.223 -0.014 0.000 2.027 50 L HA -0.213 4.134 4.340 0.012 0.000 0.206 50 L C 2.638 179.469 176.870 -0.065 0.000 1.074 50 L CA 1.209 56.037 54.840 -0.020 0.000 0.745 50 L CB -0.438 41.636 42.059 0.025 0.000 0.898 50 L HN 0.249 nan 8.230 nan 0.000 0.433 51 E N 0.507 120.657 120.200 -0.083 0.000 2.110 51 E HA -0.212 4.145 4.350 0.012 0.000 0.193 51 E C 1.783 178.279 176.600 -0.173 0.000 0.988 51 E CA 1.346 57.688 56.400 -0.097 0.000 0.804 51 E CB 0.102 29.763 29.700 -0.064 0.000 0.745 51 E HN 0.088 nan 8.360 nan 0.000 0.458 52 K N 0.324 120.524 120.400 -0.333 0.000 2.444 52 K HA 0.106 4.433 4.320 0.012 0.000 0.193 52 K C 0.029 176.507 176.600 -0.203 0.000 1.024 52 K CA 0.164 56.237 56.287 -0.356 0.000 1.077 52 K CB 0.216 32.279 32.500 -0.729 0.000 0.833 52 K HN 0.023 nan 8.250 nan 0.000 0.517 53 R N 0.157 120.571 120.500 -0.144 0.000 3.405 53 R HA -0.163 4.184 4.340 0.012 0.000 0.258 53 R C 0.827 177.087 176.300 -0.066 0.000 1.030 53 R CA 0.174 56.229 56.100 -0.075 0.000 0.691 53 R CB -2.669 27.607 30.300 -0.040 0.000 1.093 53 R HN 0.206 nan 8.270 nan 0.000 0.448 54 L N -1.485 119.679 121.223 -0.098 0.000 2.240 54 L HA 0.084 4.432 4.340 0.012 0.000 0.211 54 L C 1.126 177.985 176.870 -0.019 0.000 1.106 54 L CA 1.144 55.949 54.840 -0.058 0.000 0.793 54 L CB 0.018 42.031 42.059 -0.078 0.000 0.927 54 L HN 0.290 nan 8.230 nan 0.000 0.446 55 M N -2.089 117.504 119.600 -0.011 0.000 2.644 55 M HA 0.382 4.869 4.480 0.012 0.000 0.273 55 M C -2.557 173.757 176.300 0.023 0.000 1.253 55 M CA -1.667 53.644 55.300 0.019 0.000 0.852 55 M CB 2.388 35.013 32.600 0.042 0.000 1.708 55 M HN -0.351 nan 8.290 nan 0.000 0.471 56 P HA 0.254 nan 4.420 nan 0.000 0.274 56 P C -0.099 177.229 177.300 0.047 0.000 1.246 56 P CA -0.143 62.978 63.100 0.036 0.000 0.795 56 P CB 0.401 32.124 31.700 0.038 0.000 1.006 57 A N 2.155 125.001 122.820 0.043 0.000 1.884 57 A HA -0.298 4.029 4.320 0.012 0.000 0.219 57 A C 1.780 179.403 177.584 0.066 0.000 1.197 57 A CA 2.662 54.730 52.037 0.052 0.000 0.637 57 A CB -1.872 17.154 19.000 0.044 0.000 0.827 57 A HN 0.751 nan 8.150 nan 0.000 0.450 58 D N -0.506 119.932 120.400 0.063 0.000 2.123 58 D HA -0.210 4.437 4.640 0.012 0.000 0.196 58 D C 1.745 178.102 176.300 0.094 0.000 0.992 58 D CA 1.785 55.828 54.000 0.072 0.000 0.833 58 D CB -0.296 40.542 40.800 0.062 0.000 0.954 58 D HN 0.544 nan 8.370 nan 0.000 0.455 59 K N 0.176 120.636 120.400 0.100 0.000 2.103 59 K HA -0.011 4.316 4.320 0.012 0.000 0.204 59 K C 2.248 178.940 176.600 0.153 0.000 1.052 59 K CA 0.811 57.179 56.287 0.134 0.000 0.945 59 K CB -0.028 32.551 32.500 0.132 0.000 0.722 59 K HN 0.083 nan 8.250 nan 0.000 0.443 60 V N 2.055 122.042 119.914 0.122 0.000 2.343 60 V HA -0.227 3.901 4.120 0.012 0.000 0.247 60 V C 2.008 178.208 176.094 0.177 0.000 1.051 60 V CA 1.749 64.130 62.300 0.136 0.000 1.036 60 V CB -0.382 31.499 31.823 0.097 0.000 0.654 60 V HN 0.325 nan 8.190 nan 0.000 0.451 61 E N -0.197 120.085 120.200 0.137 0.000 2.072 61 E HA -0.263 4.095 4.350 0.012 0.000 0.191 61 E C 2.258 178.940 176.600 0.138 0.000 0.985 61 E CA 1.307 57.783 56.400 0.127 0.000 0.801 61 E CB -0.131 29.625 29.700 0.094 0.000 0.750 61 E HN 0.687 nan 8.360 nan 0.000 0.452 62 E N 0.390 120.676 120.200 0.143 0.000 2.070 62 E HA -0.260 4.097 4.350 0.012 0.000 0.197 62 E C 2.010 178.722 176.600 0.187 0.000 1.004 62 E CA 1.267 57.756 56.400 0.149 0.000 0.805 62 E CB -0.185 29.610 29.700 0.159 0.000 0.744 62 E HN 0.284 nan 8.360 nan 0.000 0.451 63 Y N 0.333 120.678 120.300 0.075 0.000 2.114 63 Y HA -0.211 4.346 4.550 0.012 0.000 0.284 63 Y C 2.037 178.031 175.900 0.156 0.000 1.143 63 Y CA 2.228 60.348 58.100 0.033 0.000 1.135 63 Y CB -0.437 37.895 38.460 -0.213 0.000 0.980 63 Y HN 0.125 nan 8.280 nan 0.000 0.499 64 A N -0.869 122.102 122.820 0.252 0.000 1.975 64 A HA -0.010 4.317 4.320 0.012 0.000 0.215 64 A C 1.449 179.101 177.584 0.114 0.000 1.170 64 A CA 1.687 53.834 52.037 0.185 0.000 0.656 64 A CB -0.287 18.878 19.000 0.275 0.000 0.821 64 A HN 0.539 nan 8.150 nan 0.000 0.449 65 D N -1.736 118.730 120.400 0.111 0.000 2.470 65 D HA 0.141 4.788 4.640 0.012 0.000 0.238 65 D C 1.922 178.257 176.300 0.060 0.000 1.054 65 D CA 1.035 55.087 54.000 0.088 0.000 0.896 65 D CB -0.236 40.617 40.800 0.089 0.000 1.118 65 D HN 0.317 nan 8.370 nan 0.000 0.497 66 G N 0.446 109.281 108.800 0.060 0.000 2.471 66 G HA2 -0.018 3.950 3.960 0.012 0.000 0.211 66 G HA3 -0.018 3.950 3.960 0.012 0.000 0.211 66 G C 1.413 176.305 174.900 -0.014 0.000 1.194 66 G CA 0.096 45.216 45.100 0.033 0.000 0.816 66 G HN 0.175 nan 8.290 nan 0.000 0.545 67 L N 0.037 121.254 121.223 -0.011 0.000 2.529 67 L HA 0.199 4.546 4.340 0.012 0.000 0.223 67 L C 0.803 177.591 176.870 -0.136 0.000 1.113 67 L CA -0.382 54.374 54.840 -0.140 0.000 0.861 67 L CB 0.081 42.065 42.059 -0.126 0.000 1.012 67 L HN 0.219 nan 8.230 nan 0.000 0.461 68 C N -0.035 119.248 119.300 -0.029 0.000 3.899 68 C HA -0.228 4.240 4.460 0.012 0.000 0.297 68 C C 1.613 176.646 174.990 0.072 0.000 1.371 68 C CA -0.091 58.946 59.018 0.032 0.000 2.088 68 C CB -3.266 24.504 27.740 0.050 0.000 1.346 68 C HN 0.482 nan 8.230 nan 0.000 0.658 69 Y N 0.948 121.110 120.300 -0.230 0.000 2.403 69 Y HA -0.209 4.348 4.550 0.012 0.000 0.291 69 Y C 2.567 178.326 175.900 -0.236 0.000 1.143 69 Y CA 2.181 60.057 58.100 -0.373 0.000 1.257 69 Y CB -0.172 37.700 38.460 -0.981 0.000 0.984 69 Y HN 0.787 nan 8.280 nan 0.000 0.550 70 T N -3.461 111.127 114.554 0.056 0.000 2.962 70 T HA -0.158 4.200 4.350 0.012 0.000 0.270 70 T C 1.361 176.145 174.700 0.139 0.000 1.088 70 T CA 1.347 63.538 62.100 0.151 0.000 1.127 70 T CB -0.254 68.729 68.868 0.193 0.000 0.883 70 T HN 0.169 nan 8.240 nan 0.000 0.493 71 D N 0.891 121.356 120.400 0.109 0.000 2.263 71 D HA 0.001 4.648 4.640 0.012 0.000 0.208 71 D C 1.833 178.181 176.300 0.080 0.000 0.971 71 D CA 0.274 54.340 54.000 0.110 0.000 0.867 71 D CB -0.364 40.502 40.800 0.111 0.000 0.929 71 D HN 0.239 nan 8.370 nan 0.000 0.492 72 L N 0.394 121.573 121.223 -0.073 0.000 2.017 72 L HA -0.129 4.219 4.340 0.012 0.000 0.208 72 L C 2.056 179.047 176.870 0.203 0.000 1.073 72 L CA 1.482 56.288 54.840 -0.057 0.000 0.745 72 L CB -0.509 41.382 42.059 -0.280 0.000 0.894 72 L HN 0.025 nan 8.230 nan 0.000 0.432 73 M N -1.444 118.282 119.600 0.210 0.000 2.156 73 M HA -0.019 4.468 4.480 0.012 0.000 0.264 73 M C 2.362 178.831 176.300 0.283 0.000 1.067 73 M CA 1.523 56.997 55.300 0.291 0.000 1.131 73 M CB -1.595 31.198 32.600 0.321 0.000 1.368 73 M HN 0.307 nan 8.290 nan 0.000 0.416 74 A N 0.146 123.115 122.820 0.247 0.000 2.019 74 A HA 0.022 4.349 4.320 0.012 0.000 0.219 74 A C 2.217 179.968 177.584 0.279 0.000 1.164 74 A CA 1.756 53.960 52.037 0.277 0.000 0.644 74 A CB -1.195 17.988 19.000 0.307 0.000 0.805 74 A HN 0.551 nan 8.150 nan 0.000 0.449 75 G N -3.179 105.766 108.800 0.240 0.000 3.042 75 G HA2 0.202 4.169 3.960 0.012 0.000 0.212 75 G HA3 0.202 4.169 3.960 0.012 0.000 0.212 75 G C 0.986 176.058 174.900 0.287 0.000 1.166 75 G CA 0.820 46.060 45.100 0.233 0.000 0.767 75 G HN 0.460 nan 8.290 nan 0.000 0.546 76 Y N 0.232 120.574 120.300 0.070 0.000 2.808 76 Y HA 0.330 4.889 4.550 0.014 0.000 0.244 76 Y C 0.273 176.046 175.900 -0.212 0.000 1.033 76 Y CA -0.968 57.048 58.100 -0.140 0.000 1.415 76 Y CB -0.035 38.127 38.460 -0.496 0.000 1.420 76 Y HN 0.089 nan 8.280 nan 0.000 0.484 77 Y N 3.320 123.627 120.300 0.012 0.000 2.971 77 Y HA 0.183 4.741 4.550 0.013 0.000 0.384 77 Y C 0.203 176.170 175.900 0.112 0.000 1.166 77 Y CA -0.545 57.491 58.100 -0.106 0.000 1.973 77 Y CB -0.903 37.431 38.460 -0.210 0.000 2.082 77 Y HN -0.073 nan 8.280 nan 0.000 0.420 78 L N 0.724 122.081 121.223 0.225 0.000 2.485 78 L HA 0.083 4.431 4.340 0.012 0.000 0.275 78 L C 1.442 178.399 176.870 0.144 0.000 1.207 78 L CA 1.329 56.290 54.840 0.202 0.000 0.855 78 L CB 0.224 42.360 42.059 0.128 0.000 1.114 78 L HN 0.804 nan 8.230 nan 0.000 0.485 79 G N 2.507 111.336 108.800 0.048 0.000 2.199 79 G HA2 -0.257 3.711 3.960 0.012 0.000 0.254 79 G HA3 -0.257 3.711 3.960 0.012 0.000 0.254 79 G C 0.573 175.515 174.900 0.070 0.000 0.982 79 G CA 0.247 45.353 45.100 0.010 0.000 0.632 79 G HN 1.027 nan 8.290 nan 0.000 0.529 80 A N 1.153 124.085 122.820 0.186 0.000 2.498 80 A HA 0.596 4.923 4.320 0.012 0.000 0.239 80 A C -1.187 176.431 177.584 0.057 0.000 1.068 80 A CA -0.198 51.870 52.037 0.053 0.000 0.766 80 A CB 0.061 19.041 19.000 -0.032 0.000 1.003 80 A HN 0.237 nan 8.150 nan 0.000 0.497 81 P HA 0.045 nan 4.420 nan 0.000 0.268 81 P C 0.035 177.187 177.300 -0.247 0.000 1.208 81 P CA -0.132 62.875 63.100 -0.154 0.000 0.777 81 P CB 0.487 32.055 31.700 -0.220 0.000 0.875 82 D N 1.284 121.492 120.400 -0.320 0.000 2.149 82 D HA -0.180 4.468 4.640 0.012 0.000 0.198 82 D C 1.504 177.471 176.300 -0.555 0.000 0.990 82 D CA 1.498 55.073 54.000 -0.709 0.000 0.839 82 D CB -0.208 40.012 40.800 -0.967 0.000 0.948 82 D HN 0.566 nan 8.370 nan 0.000 0.460 83 E N 0.091 120.094 120.200 -0.330 0.000 2.150 83 E HA -0.085 4.272 4.350 0.012 0.000 0.193 83 E C 2.242 178.713 176.600 -0.215 0.000 0.985 83 E CA 0.349 56.648 56.400 -0.169 0.000 0.814 83 E CB 0.246 29.945 29.700 -0.001 0.000 0.752 83 E HN 0.115 nan 8.360 nan 0.000 0.466 84 V N 1.284 120.889 119.914 -0.516 0.000 2.323 84 V HA -0.227 3.900 4.120 0.012 0.000 0.244 84 V C 2.322 178.164 176.094 -0.420 0.000 1.041 84 V CA 1.158 62.976 62.300 -0.803 0.000 1.025 84 V CB -0.335 30.924 31.823 -0.941 0.000 0.656 84 V HN 0.212 nan 8.190 nan 0.000 0.451 85 L N 0.057 121.078 121.223 -0.337 0.000 2.042 85 L HA -0.227 4.120 4.340 0.012 0.000 0.210 85 L C 2.478 179.303 176.870 -0.075 0.000 1.076 85 L CA 2.237 56.952 54.840 -0.208 0.000 0.749 85 L CB -0.655 41.237 42.059 -0.279 0.000 0.893 85 L HN 0.372 nan 8.230 nan 0.000 0.432 86 Q N -0.625 119.141 119.800 -0.057 0.000 2.079 86 Q HA -0.108 4.240 4.340 0.012 0.000 0.200 86 Q C 2.163 178.126 176.000 -0.061 0.000 0.974 86 Q CA 1.919 57.741 55.803 0.031 0.000 0.840 86 Q CB -0.399 28.386 28.738 0.077 0.000 0.898 86 Q HN 0.574 nan 8.270 nan 0.000 0.430 87 A N 0.111 122.889 122.820 -0.069 0.000 1.933 87 A HA -0.143 4.185 4.320 0.012 0.000 0.218 87 A C 2.096 179.642 177.584 -0.063 0.000 1.175 87 A CA 1.482 53.471 52.037 -0.080 0.000 0.628 87 A CB -0.696 18.361 19.000 0.096 0.000 0.814 87 A HN 0.482 nan 8.150 nan 0.000 0.444 88 I N -0.493 120.052 120.570 -0.042 0.000 2.252 88 I HA -0.231 3.946 4.170 0.012 0.000 0.245 88 I C 2.979 179.226 176.117 0.217 0.000 1.102 88 I CA 0.948 62.288 61.300 0.067 0.000 1.385 88 I CB -0.385 37.567 38.000 -0.080 0.000 1.064 88 I HN 0.355 nan 8.210 nan 0.000 0.414 89 A N 0.706 123.616 122.820 0.150 0.000 1.902 89 A HA -0.241 4.087 4.320 0.012 0.000 0.217 89 A C 1.924 179.595 177.584 0.146 0.000 1.181 89 A CA 2.129 54.286 52.037 0.201 0.000 0.623 89 A CB -0.586 18.518 19.000 0.173 0.000 0.818 89 A HN 0.339 nan 8.150 nan 0.000 0.443 90 D N -1.687 118.667 120.400 -0.076 0.000 2.117 90 D HA -0.148 4.500 4.640 0.012 0.000 0.198 90 D C 1.704 177.904 176.300 -0.168 0.000 0.982 90 D CA 1.624 55.368 54.000 -0.426 0.000 0.828 90 D CB -0.551 39.513 40.800 -1.227 0.000 0.967 90 D HN 0.624 nan 8.370 nan 0.000 0.464 91 Y N 1.381 121.613 120.300 -0.113 0.000 2.181 91 Y HA -0.226 4.334 4.550 0.017 0.000 0.288 91 Y C 2.469 178.621 175.900 0.420 0.000 1.146 91 Y CA 1.898 60.078 58.100 0.134 0.000 1.164 91 Y CB -0.455 38.031 38.460 0.044 0.000 0.982 91 Y HN -0.089 nan 8.280 nan 0.000 0.515 92 S N 0.054 115.925 115.700 0.285 0.000 2.383 92 S HA -0.147 4.330 4.470 0.012 0.000 0.227 92 S C 2.236 177.065 174.600 0.382 0.000 1.026 92 S CA 1.124 59.524 58.200 0.333 0.000 0.981 92 S CB -0.825 62.721 63.200 0.576 0.000 0.818 92 S HN 0.649 nan 8.310 nan 0.000 0.472 93 A N 0.418 123.446 122.820 0.347 0.000 1.902 93 A HA -0.090 4.237 4.320 0.012 0.000 0.217 93 A C 1.878 179.603 177.584 0.234 0.000 1.181 93 A CA 1.518 53.661 52.037 0.178 0.000 0.623 93 A CB -1.435 17.650 19.000 0.142 0.000 0.818 93 A HN 0.864 nan 8.150 nan 0.000 0.443 94 W N -0.370 121.084 121.300 0.256 0.000 2.321 94 W HA -0.254 4.415 4.660 0.015 0.000 0.306 94 W C 1.828 178.475 176.519 0.213 0.000 1.217 94 W CA 2.003 59.506 57.345 0.263 0.000 1.257 94 W CB -0.473 29.178 29.460 0.319 0.000 1.145 94 W HN 0.339 nan 8.180 nan 0.000 0.509 95 F N -0.354 119.649 119.950 0.088 0.000 2.171 95 F HA -0.199 4.334 4.527 0.011 0.000 0.300 95 F C 2.325 178.084 175.800 -0.068 0.000 1.090 95 F CA 2.092 60.071 58.000 -0.035 0.000 1.293 95 F CB -0.847 38.178 39.000 0.041 0.000 1.013 95 F HN -0.026 nan 8.300 nan 0.000 0.486 96 F N -0.026 120.000 119.950 0.127 0.000 2.134 96 F HA -0.211 4.322 4.527 0.011 0.000 0.299 96 F C 1.989 177.698 175.800 -0.151 0.000 1.097 96 F CA 1.777 59.786 58.000 0.015 0.000 1.264 96 F CB -0.602 38.373 39.000 -0.043 0.000 1.001 96 F HN -0.203 nan 8.300 nan 0.000 0.479 97 V N -0.769 119.103 119.914 -0.070 0.000 2.453 97 V HA -0.259 3.868 4.120 0.012 0.000 0.247 97 V C 1.937 177.837 176.094 -0.323 0.000 1.048 97 V CA 1.748 63.938 62.300 -0.184 0.000 1.049 97 V CB -1.062 30.672 31.823 -0.149 0.000 0.672 97 V HN 0.676 nan 8.190 nan 0.000 0.457 98 W N 1.591 122.388 121.300 -0.839 0.000 2.358 98 W HA -0.148 4.519 4.660 0.013 0.000 0.303 98 W C 2.316 178.519 176.519 -0.526 0.000 1.208 98 W CA 1.641 58.470 57.345 -0.861 0.000 1.274 98 W CB -0.665 27.877 29.460 -1.531 0.000 1.138 98 W HN 0.199 nan 8.180 nan 0.000 0.515 99 N N 0.401 118.736 118.700 -0.607 0.000 2.166 99 N HA -0.214 4.533 4.740 0.012 0.000 0.186 99 N C 1.240 176.550 175.510 -0.334 0.000 1.019 99 N CA 2.006 54.750 53.050 -0.511 0.000 0.856 99 N CB -0.632 37.672 38.487 -0.305 0.000 0.993 99 N HN 0.263 nan 8.380 nan 0.000 0.426 100 D N 0.697 120.874 120.400 -0.373 0.000 2.117 100 D HA -0.157 4.490 4.640 0.012 0.000 0.197 100 D C 2.079 178.293 176.300 -0.143 0.000 0.987 100 D CA 0.985 54.823 54.000 -0.270 0.000 0.829 100 D CB 0.033 40.658 40.800 -0.292 0.000 0.961 100 D HN 0.060 nan 8.370 nan 0.000 0.460 101 R N -0.202 120.232 120.500 -0.110 0.000 2.091 101 R HA -0.186 4.161 4.340 0.012 0.000 0.238 101 R C 2.483 178.802 176.300 0.031 0.000 1.136 101 R CA 1.912 58.014 56.100 0.003 0.000 0.959 101 R CB -0.978 29.372 30.300 0.083 0.000 0.856 101 R HN 0.429 nan 8.270 nan 0.000 0.437 102 H N -0.252 118.711 119.070 -0.179 0.000 2.321 102 H HA -0.118 4.445 4.556 0.013 0.000 0.300 102 H C 0.876 176.070 175.328 -0.224 0.000 1.087 102 H CA 2.038 57.919 56.048 -0.280 0.000 1.319 102 H CB 0.088 29.525 29.762 -0.541 0.000 1.379 102 H HN 0.294 nan 8.280 nan 0.000 0.501 103 D N 0.278 120.561 120.400 -0.194 0.000 2.117 103 D HA -0.126 4.521 4.640 0.012 0.000 0.198 103 D C 2.467 178.665 176.300 -0.170 0.000 0.982 103 D CA 0.739 54.604 54.000 -0.225 0.000 0.828 103 D CB -0.311 40.398 40.800 -0.152 0.000 0.967 103 D HN 0.356 nan 8.370 nan 0.000 0.464 104 R N 0.613 121.073 120.500 -0.067 0.000 2.081 104 R HA -0.133 4.214 4.340 0.012 0.000 0.235 104 R C 1.393 177.763 176.300 0.117 0.000 1.131 104 R CA 1.430 57.567 56.100 0.062 0.000 0.960 104 R CB 0.060 30.412 30.300 0.087 0.000 0.856 104 R HN -0.010 nan 8.270 nan 0.000 0.436 105 D N 0.341 120.780 120.400 0.065 0.000 2.144 105 D HA -0.145 4.503 4.640 0.012 0.000 0.199 105 D C 1.859 178.214 176.300 0.092 0.000 0.984 105 D CA 1.194 55.284 54.000 0.149 0.000 0.834 105 D CB -0.045 40.890 40.800 0.226 0.000 0.955 105 D HN 0.331 nan 8.370 nan 0.000 0.465 106 I N 0.057 120.526 120.570 -0.169 0.000 2.193 106 I HA -0.207 3.971 4.170 0.012 0.000 0.240 106 I C 2.395 178.310 176.117 -0.336 0.000 1.084 106 I CA 0.506 61.535 61.300 -0.452 0.000 1.365 106 I CB -0.093 37.525 38.000 -0.637 0.000 1.064 106 I HN -0.130 nan 8.210 nan 0.000 0.410 107 V N 0.307 120.045 119.914 -0.293 0.000 2.392 107 V HA -0.317 3.811 4.120 0.012 0.000 0.249 107 V C 1.736 177.581 176.094 -0.414 0.000 1.059 107 V CA 2.081 64.158 62.300 -0.372 0.000 1.051 107 V CB -0.971 30.577 31.823 -0.460 0.000 0.658 107 V HN 0.493 nan 8.190 nan 0.000 0.455 108 H N -0.760 118.262 119.070 -0.079 0.000 2.549 108 H HA 0.412 4.975 4.556 0.012 0.000 0.279 108 H C 1.617 176.933 175.328 -0.020 0.000 1.018 108 H CA 0.488 56.512 56.048 -0.040 0.000 1.175 108 H CB 0.187 29.940 29.762 -0.014 0.000 1.485 108 H HN 0.444 nan 8.280 nan 0.000 0.543 109 G N 1.801 110.618 108.800 0.029 0.000 2.249 109 G HA2 -0.376 3.591 3.960 0.012 0.000 0.273 109 G HA3 -0.376 3.591 3.960 0.012 0.000 0.273 109 G C 0.324 175.323 174.900 0.166 0.000 1.036 109 G CA -0.185 44.939 45.100 0.041 0.000 0.824 109 G HN 0.448 nan 8.290 nan 0.000 0.504 110 R N -0.048 120.587 120.500 0.224 0.000 4.154 110 R HA 0.420 4.767 4.340 0.012 0.000 0.186 110 R C 2.045 178.502 176.300 0.263 0.000 1.750 110 R CA 0.319 56.545 56.100 0.211 0.000 1.431 110 R CB -0.072 30.331 30.300 0.172 0.000 1.383 110 R HN 0.433 nan 8.270 nan 0.000 0.788 111 A N 1.276 124.273 122.820 0.295 0.000 1.908 111 A HA -0.154 4.173 4.320 0.012 0.000 0.218 111 A C 2.227 179.872 177.584 0.102 0.000 1.181 111 A CA 1.905 54.086 52.037 0.239 0.000 0.627 111 A CB -0.551 18.608 19.000 0.264 0.000 0.818 111 A HN 0.634 nan 8.150 nan 0.000 0.445 112 G N -0.778 108.083 108.800 0.101 0.000 2.404 112 G HA2 0.048 4.015 3.960 0.012 0.000 0.215 112 G HA3 0.048 4.015 3.960 0.012 0.000 0.215 112 G C 1.747 176.669 174.900 0.037 0.000 1.174 112 G CA 1.347 46.484 45.100 0.061 0.000 0.780 112 G HN 0.817 nan 8.290 nan 0.000 0.537 113 A N 0.147 123.006 122.820 0.066 0.000 1.930 113 A HA -0.023 4.305 4.320 0.012 0.000 0.217 113 A C 2.147 179.759 177.584 0.047 0.000 1.175 113 A CA 1.458 53.531 52.037 0.060 0.000 0.627 113 A CB -0.699 18.355 19.000 0.090 0.000 0.815 113 A HN 0.636 nan 8.150 nan 0.000 0.443 114 W N 0.904 122.125 121.300 -0.132 0.000 2.379 114 W HA -0.169 4.498 4.660 0.012 0.000 0.307 114 W C 2.263 178.671 176.519 -0.185 0.000 1.200 114 W CA 1.679 58.882 57.345 -0.236 0.000 1.297 114 W CB -0.379 28.671 29.460 -0.683 0.000 1.140 114 W HN 0.382 nan 8.180 nan 0.000 0.507 115 R N 0.911 121.183 120.500 -0.379 0.000 2.103 115 R HA -0.254 4.093 4.340 0.012 0.000 0.242 115 R C 2.627 178.746 176.300 -0.301 0.000 1.142 115 R CA 2.233 58.126 56.100 -0.345 0.000 0.960 115 R CB -0.701 29.551 30.300 -0.081 0.000 0.858 115 R HN 0.142 nan 8.270 nan 0.000 0.439 116 R N 0.346 120.733 120.500 -0.189 0.000 2.070 116 R HA -0.177 4.170 4.340 0.012 0.000 0.233 116 R C 2.379 178.559 176.300 -0.199 0.000 1.137 116 R CA 1.771 57.793 56.100 -0.130 0.000 0.945 116 R CB -0.478 29.792 30.300 -0.051 0.000 0.845 116 R HN 0.296 nan 8.270 nan 0.000 0.430 117 L N 1.594 122.658 121.223 -0.265 0.000 2.012 117 L HA -0.202 4.146 4.340 0.012 0.000 0.210 117 L C 2.585 179.170 176.870 -0.474 0.000 1.073 117 L CA 2.036 56.690 54.840 -0.310 0.000 0.748 117 L CB -0.732 41.191 42.059 -0.227 0.000 0.891 117 L HN 0.198 nan 8.230 nan 0.000 0.431 118 R N -0.609 119.438 120.500 -0.756 0.000 2.094 118 R HA -0.190 4.157 4.340 0.012 0.000 0.239 118 R C 2.155 178.267 176.300 -0.314 0.000 1.137 118 R CA 1.949 57.631 56.100 -0.697 0.000 0.943 118 R CB -1.057 28.758 30.300 -0.808 0.000 0.850 118 R HN 0.551 nan 8.270 nan 0.000 0.433 119 G N 0.900 109.595 108.800 -0.175 0.000 2.408 119 G HA2 -0.198 3.769 3.960 0.012 0.000 0.217 119 G HA3 -0.198 3.769 3.960 0.012 0.000 0.217 119 G C 1.571 176.451 174.900 -0.033 0.000 1.150 119 G CA 0.617 45.715 45.100 -0.004 0.000 0.776 119 G HN 0.258 nan 8.290 nan 0.000 0.542 120 L N -0.073 121.075 121.223 -0.125 0.000 2.046 120 L HA -0.033 4.315 4.340 0.012 0.000 0.208 120 L C 2.885 179.609 176.870 -0.243 0.000 1.077 120 L CA 0.633 55.380 54.840 -0.155 0.000 0.747 120 L CB -0.345 41.589 42.059 -0.209 0.000 0.896 120 L HN 0.201 nan 8.230 nan 0.000 0.432 121 L N -1.466 119.550 121.223 -0.345 0.000 2.093 121 L HA -0.209 4.138 4.340 0.012 0.000 0.208 121 L C 2.736 179.459 176.870 -0.245 0.000 1.085 121 L CA 0.787 55.333 54.840 -0.490 0.000 0.755 121 L CB -0.813 40.746 42.059 -0.833 0.000 0.904 121 L HN 0.354 nan 8.230 nan 0.000 0.435 122 H N -0.361 118.672 119.070 -0.062 0.000 2.321 122 H HA -0.131 4.431 4.556 0.011 0.000 0.300 122 H C 2.348 177.753 175.328 0.129 0.000 1.087 122 H CA 2.018 58.151 56.048 0.143 0.000 1.319 122 H CB -0.373 29.489 29.762 0.166 0.000 1.379 122 H HN 0.295 nan 8.280 nan 0.000 0.501 123 T N 0.799 115.424 114.554 0.119 0.000 2.737 123 T HA -0.055 4.302 4.350 0.012 0.000 0.265 123 T C 2.294 176.898 174.700 -0.160 0.000 1.038 123 T CA 1.209 63.325 62.100 0.027 0.000 1.144 123 T CB -0.381 68.502 68.868 0.025 0.000 0.866 123 T HN 0.429 nan 8.240 nan 0.000 0.434 124 A N 1.188 123.760 122.820 -0.414 0.000 1.969 124 A HA 0.051 4.379 4.320 0.012 0.000 0.218 124 A C 2.202 179.682 177.584 -0.173 0.000 1.169 124 A CA 0.960 52.676 52.037 -0.536 0.000 0.635 124 A CB -0.704 18.014 19.000 -0.471 0.000 0.810 124 A HN 0.404 nan 8.150 nan 0.000 0.445 125 L N -0.148 121.089 121.223 0.024 0.000 2.131 125 L HA -0.147 4.201 4.340 0.012 0.000 0.210 125 L C 1.330 178.237 176.870 0.062 0.000 1.092 125 L CA 2.344 57.176 54.840 -0.013 0.000 0.759 125 L CB -0.427 41.658 42.059 0.043 0.000 0.903 125 L HN 0.312 nan 8.230 nan 0.000 0.435 126 D N -0.996 119.474 120.400 0.117 0.000 2.213 126 D HA 0.048 4.695 4.640 0.012 0.000 0.205 126 D C 0.753 177.124 176.300 0.119 0.000 0.961 126 D CA 1.208 55.303 54.000 0.158 0.000 0.853 126 D CB 0.118 41.027 40.800 0.182 0.000 0.967 126 D HN 0.492 nan 8.370 nan 0.000 0.496 127 S N 0.082 115.833 115.700 0.086 0.000 2.204 127 S HA 0.304 4.781 4.470 0.012 0.000 0.147 127 S C -2.275 172.390 174.600 0.109 0.000 1.711 127 S CA -1.091 57.172 58.200 0.105 0.000 1.274 127 S CB 2.019 65.302 63.200 0.139 0.000 1.257 127 S HN -0.189 nan 8.310 nan 0.000 0.404 128 P HA -0.055 nan 4.420 nan 0.000 0.216 128 P C 1.837 179.131 177.300 -0.009 0.000 1.150 128 P CA 1.632 64.668 63.100 -0.107 0.000 0.837 128 P CB -0.363 31.172 31.700 -0.275 0.000 0.786 129 G N 0.233 109.038 108.800 0.008 0.000 2.450 129 G HA2 -0.217 3.750 3.960 0.012 0.000 0.220 129 G HA3 -0.217 3.750 3.960 0.012 0.000 0.220 129 G C 0.964 175.875 174.900 0.018 0.000 1.130 129 G CA 0.734 45.832 45.100 -0.002 0.000 0.760 129 G HN 0.208 nan 8.290 nan 0.000 0.557 130 D N -0.533 119.912 120.400 0.074 0.000 2.340 130 D HA 0.096 4.744 4.640 0.012 0.000 0.220 130 D C 0.708 176.866 176.300 -0.236 0.000 1.039 130 D CA 0.484 54.459 54.000 -0.042 0.000 0.866 130 D CB 0.114 40.888 40.800 -0.044 0.000 0.913 130 D HN 0.463 nan 8.370 nan 0.000 0.523 131 H N -1.118 117.952 119.070 -0.001 0.000 2.916 131 H HA 0.307 4.870 4.556 0.012 0.000 0.262 131 H C 1.625 176.926 175.328 -0.045 0.000 1.178 131 H CA -0.118 55.951 56.048 0.035 0.000 1.090 131 H CB 0.406 30.176 29.762 0.014 0.000 1.657 131 H HN -0.066 nan 8.280 nan 0.000 0.601 132 L N 0.202 121.356 121.223 -0.114 0.000 2.275 132 L HA -0.102 4.245 4.340 0.012 0.000 0.215 132 L C 0.789 177.375 176.870 -0.473 0.000 1.119 132 L CA 1.180 55.806 54.840 -0.358 0.000 0.790 132 L CB -0.010 41.707 42.059 -0.569 0.000 0.919 132 L HN 0.527 nan 8.230 nan 0.000 0.443 133 H N -2.690 116.408 119.070 0.047 0.000 2.492 133 H HA 0.209 4.773 4.556 0.013 0.000 0.264 133 H C -0.014 175.337 175.328 0.039 0.000 1.150 133 H CA -0.402 55.662 56.048 0.027 0.000 0.962 133 H CB -0.141 29.616 29.762 -0.009 0.000 1.766 133 H HN 0.184 nan 8.280 nan 0.000 0.589 134 H N 1.985 121.091 119.070 0.060 0.000 2.972 134 H HA -0.075 4.488 4.556 0.012 0.000 0.343 134 H C 1.301 176.662 175.328 0.054 0.000 1.054 134 H CA 0.682 56.765 56.048 0.059 0.000 1.412 134 H CB 1.475 31.292 29.762 0.091 0.000 1.385 134 H HN 0.323 nan 8.280 nan 0.000 0.600 135 E N 2.443 122.546 120.200 -0.163 0.000 2.130 135 E HA -0.191 4.166 4.350 0.012 0.000 0.196 135 E C -0.016 176.674 176.600 0.150 0.000 0.998 135 E CA 1.194 57.584 56.400 -0.018 0.000 0.806 135 E CB -0.016 29.621 29.700 -0.104 0.000 0.738 135 E HN 0.525 nan 8.360 nan 0.000 0.459 136 D N -0.321 120.321 120.400 0.403 0.000 2.352 136 D HA -0.004 4.643 4.640 0.012 0.000 0.245 136 D C 0.642 177.057 176.300 0.191 0.000 1.224 136 D CA 0.546 54.700 54.000 0.257 0.000 0.879 136 D CB 1.073 41.999 40.800 0.210 0.000 1.057 136 D HN 0.242 nan 8.370 nan 0.000 0.491 137 T N 1.642 116.267 114.554 0.118 0.000 2.849 137 T HA -0.227 4.131 4.350 0.012 0.000 0.270 137 T C 1.908 176.672 174.700 0.107 0.000 1.066 137 T CA 0.451 62.601 62.100 0.084 0.000 1.130 137 T CB -0.087 68.802 68.868 0.035 0.000 0.864 137 T HN 0.326 nan 8.240 nan 0.000 0.481 138 L N 1.005 122.306 121.223 0.130 0.000 2.141 138 L HA 0.122 4.469 4.340 0.012 0.000 0.209 138 L C 2.514 179.574 176.870 0.317 0.000 1.094 138 L CA 1.172 56.149 54.840 0.228 0.000 0.763 138 L CB -0.461 41.688 42.059 0.149 0.000 0.908 138 L HN 0.173 nan 8.230 nan 0.000 0.437 139 V N -0.457 119.530 119.914 0.122 0.000 2.488 139 V HA -0.131 3.997 4.120 0.012 0.000 0.246 139 V C 2.699 178.831 176.094 0.063 0.000 1.046 139 V CA 1.278 63.586 62.300 0.013 0.000 1.053 139 V CB -1.020 30.632 31.823 -0.285 0.000 0.679 139 V HN 0.541 nan 8.190 nan 0.000 0.458 140 A N 0.701 123.578 122.820 0.095 0.000 1.930 140 A HA -0.060 4.267 4.320 0.012 0.000 0.217 140 A C 2.383 179.973 177.584 0.010 0.000 1.175 140 A CA 1.870 53.945 52.037 0.062 0.000 0.627 140 A CB -1.086 17.957 19.000 0.071 0.000 0.815 140 A HN 0.512 nan 8.150 nan 0.000 0.443 141 G N -1.374 107.462 108.800 0.060 0.000 2.408 141 G HA2 -0.160 3.807 3.960 0.012 0.000 0.217 141 G HA3 -0.160 3.807 3.960 0.012 0.000 0.217 141 G C 1.416 176.326 174.900 0.017 0.000 1.150 141 G CA 1.043 46.188 45.100 0.077 0.000 0.776 141 G HN 0.448 nan 8.290 nan 0.000 0.542 142 F N 2.612 122.290 119.950 -0.453 0.000 2.069 142 F HA -0.019 4.516 4.527 0.013 0.000 0.298 142 F C 2.774 178.219 175.800 -0.592 0.000 1.113 142 F CA 1.373 58.750 58.000 -1.039 0.000 1.214 142 F CB -0.531 37.821 39.000 -1.079 0.000 0.978 142 F HN 0.224 nan 8.300 nan 0.000 0.474 143 A N -0.372 122.191 122.820 -0.429 0.000 1.908 143 A HA -0.262 4.065 4.320 0.012 0.000 0.218 143 A C 1.938 179.281 177.584 -0.402 0.000 1.181 143 A CA 2.119 53.883 52.037 -0.454 0.000 0.627 143 A CB -1.329 17.570 19.000 -0.169 0.000 0.818 143 A HN 0.534 nan 8.150 nan 0.000 0.445 144 D N -0.212 120.058 120.400 -0.216 0.000 2.117 144 D HA -0.150 4.498 4.640 0.012 0.000 0.197 144 D C 2.308 178.513 176.300 -0.158 0.000 0.987 144 D CA 1.999 55.939 54.000 -0.100 0.000 0.829 144 D CB -0.017 40.854 40.800 0.119 0.000 0.961 144 D HN 0.494 nan 8.370 nan 0.000 0.460 145 S N -0.693 114.902 115.700 -0.175 0.000 2.355 145 S HA -0.133 4.344 4.470 0.012 0.000 0.222 145 S C 2.239 176.527 174.600 -0.520 0.000 1.031 145 S CA 1.118 59.148 58.200 -0.283 0.000 0.993 145 S CB -0.811 62.293 63.200 -0.160 0.000 0.859 145 S HN 0.148 nan 8.310 nan 0.000 0.453 146 V N 2.965 122.394 119.914 -0.808 0.000 2.295 146 V HA -0.180 3.947 4.120 0.012 0.000 0.246 146 V C 2.951 178.407 176.094 -1.063 0.000 1.049 146 V CA 2.230 63.855 62.300 -1.125 0.000 1.024 146 V CB -0.921 30.048 31.823 -1.423 0.000 0.648 146 V HN 0.567 nan 8.190 nan 0.000 0.447 147 R N 0.108 120.176 120.500 -0.720 0.000 2.091 147 R HA -0.215 4.132 4.340 0.012 0.000 0.238 147 R C 2.470 178.523 176.300 -0.412 0.000 1.136 147 R CA 1.951 57.769 56.100 -0.470 0.000 0.959 147 R CB -0.220 29.905 30.300 -0.293 0.000 0.856 147 R HN 0.432 nan 8.270 nan 0.000 0.437 148 R N 0.139 120.392 120.500 -0.411 0.000 2.075 148 R HA -0.037 4.311 4.340 0.012 0.000 0.232 148 R C 2.408 178.386 176.300 -0.536 0.000 1.126 148 R CA 1.412 57.266 56.100 -0.410 0.000 0.963 148 R CB -0.287 29.840 30.300 -0.288 0.000 0.858 148 R HN 0.257 nan 8.270 nan 0.000 0.435 149 L N -0.466 120.482 121.223 -0.458 0.000 2.201 149 L HA -0.159 4.188 4.340 0.012 0.000 0.212 149 L C 1.482 178.241 176.870 -0.185 0.000 1.105 149 L CA 0.747 55.400 54.840 -0.313 0.000 0.775 149 L CB -0.235 41.510 42.059 -0.523 0.000 0.913 149 L HN 0.217 nan 8.230 nan 0.000 0.440 150 Y N -0.410 119.670 120.300 -0.367 0.000 2.578 150 Y HA 0.071 4.635 4.550 0.024 0.000 0.297 150 Y C 2.134 177.856 175.900 -0.297 0.000 1.176 150 Y CA -0.009 57.947 58.100 -0.240 0.000 1.315 150 Y CB -0.791 37.534 38.460 -0.225 0.000 1.031 150 Y HN 0.091 nan 8.280 nan 0.000 0.524 151 A N -1.836 120.741 122.820 -0.404 0.000 2.308 151 A HA 0.155 4.483 4.320 0.012 0.000 0.217 151 A C 1.297 178.595 177.584 -0.476 0.000 1.216 151 A CA 0.200 51.951 52.037 -0.476 0.000 0.864 151 A CB -0.602 18.032 19.000 -0.610 0.000 0.902 151 A HN 0.230 nan 8.150 nan 0.000 0.499 152 F N -0.435 119.408 119.950 -0.177 0.000 2.437 152 F HA 0.410 4.940 4.527 0.006 0.000 0.288 152 F C 0.811 176.458 175.800 -0.256 0.000 1.085 152 F CA 0.247 58.100 58.000 -0.245 0.000 1.430 152 F CB -0.096 38.694 39.000 -0.351 0.000 1.120 152 F HN -0.027 nan 8.300 nan 0.000 0.556 153 L N -0.833 120.325 121.223 -0.108 0.000 2.279 153 L HA 0.475 4.822 4.340 0.012 0.000 0.262 153 L C -2.268 174.598 176.870 -0.006 0.000 1.019 153 L CA -2.223 52.544 54.840 -0.122 0.000 0.823 153 L CB 1.397 43.255 42.059 -0.335 0.000 1.358 153 L HN -0.315 nan 8.230 nan 0.000 0.432 154 P HA 0.016 nan 4.420 nan 0.000 0.269 154 P C 0.057 177.392 177.300 0.059 0.000 1.217 154 P CA -0.063 63.056 63.100 0.031 0.000 0.783 154 P CB 0.589 32.310 31.700 0.035 0.000 0.898 155 A N 1.496 124.314 122.820 -0.003 0.000 2.024 155 A HA -0.188 4.139 4.320 0.012 0.000 0.220 155 A C 1.892 179.456 177.584 -0.033 0.000 1.164 155 A CA 2.343 54.348 52.037 -0.054 0.000 0.643 155 A CB -1.841 17.115 19.000 -0.074 0.000 0.806 155 A HN 0.681 nan 8.150 nan 0.000 0.451 156 T N -4.120 110.447 114.554 0.020 0.000 2.788 156 T HA -0.238 4.120 4.350 0.012 0.000 0.268 156 T C 1.614 176.348 174.700 0.055 0.000 1.044 156 T CA 1.320 63.434 62.100 0.024 0.000 1.139 156 T CB -0.485 68.408 68.868 0.042 0.000 0.867 156 T HN 0.677 nan 8.240 nan 0.000 0.454 157 W N 2.795 124.072 121.300 -0.037 0.000 2.381 157 W HA -0.016 4.635 4.660 -0.014 0.000 0.301 157 W C 1.899 178.413 176.519 -0.008 0.000 1.205 157 W CA 0.998 58.344 57.345 0.001 0.000 1.285 157 W CB -0.314 29.157 29.460 0.018 0.000 1.133 157 W HN 0.095 nan 8.180 nan 0.000 0.521 158 N N 0.776 119.556 118.700 0.132 0.000 2.069 158 N HA -0.220 4.527 4.740 0.012 0.000 0.191 158 N C 1.766 177.094 175.510 -0.304 0.000 1.031 158 N CA 2.361 55.277 53.050 -0.223 0.000 0.852 158 N CB -1.358 36.761 38.487 -0.613 0.000 1.018 158 N HN 0.278 nan 8.380 nan 0.000 0.423 159 A N 1.207 123.894 122.820 -0.222 0.000 1.933 159 A HA -0.148 4.179 4.320 0.012 0.000 0.218 159 A C 2.278 179.760 177.584 -0.170 0.000 1.175 159 A CA 1.584 53.529 52.037 -0.153 0.000 0.628 159 A CB -0.499 18.436 19.000 -0.108 0.000 0.814 159 A HN 0.349 nan 8.150 nan 0.000 0.444 160 R N -1.560 118.781 120.500 -0.265 0.000 2.075 160 R HA -0.116 4.231 4.340 0.012 0.000 0.232 160 R C 1.957 177.962 176.300 -0.492 0.000 1.126 160 R CA 1.736 57.588 56.100 -0.414 0.000 0.963 160 R CB -0.537 29.523 30.300 -0.400 0.000 0.858 160 R HN 0.458 nan 8.270 nan 0.000 0.435 161 F N 1.134 120.700 119.950 -0.639 0.000 2.095 161 F HA -0.157 4.374 4.527 0.007 0.000 0.298 161 F C 2.156 177.879 175.800 -0.129 0.000 1.104 161 F CA 1.792 59.516 58.000 -0.460 0.000 1.232 161 F CB -0.407 38.157 39.000 -0.727 0.000 0.987 161 F HN 0.174 nan 8.300 nan 0.000 0.475 162 A N 0.728 123.645 122.820 0.161 0.000 1.877 162 A HA -0.243 4.084 4.320 0.012 0.000 0.216 162 A C 2.317 179.971 177.584 0.117 0.000 1.186 162 A CA 1.881 54.009 52.037 0.152 0.000 0.620 162 A CB -0.959 18.142 19.000 0.168 0.000 0.822 162 A HN 0.528 nan 8.150 nan 0.000 0.443 163 R N -1.032 119.509 120.500 0.068 0.000 2.081 163 R HA -0.191 4.157 4.340 0.012 0.000 0.235 163 R C 2.010 178.403 176.300 0.154 0.000 1.131 163 R CA 1.991 58.162 56.100 0.118 0.000 0.960 163 R CB -0.576 29.695 30.300 -0.048 0.000 0.856 163 R HN 0.774 nan 8.270 nan 0.000 0.436 164 H N -1.555 117.539 119.070 0.040 0.000 2.353 164 H HA -0.139 4.427 4.556 0.017 0.000 0.300 164 H C 1.743 177.094 175.328 0.038 0.000 1.090 164 H CA 1.403 57.475 56.048 0.041 0.000 1.327 164 H CB -0.038 29.724 29.762 0.000 0.000 1.383 164 H HN 0.209 nan 8.280 nan 0.000 0.508 165 F N 0.653 120.564 119.950 -0.065 0.000 2.259 165 F HA -0.154 4.379 4.527 0.010 0.000 0.298 165 F C 2.349 178.173 175.800 0.039 0.000 1.088 165 F CA 0.906 58.854 58.000 -0.087 0.000 1.358 165 F CB -0.042 38.808 39.000 -0.250 0.000 1.040 165 F HN 0.239 nan 8.300 nan 0.000 0.505 166 H N -0.780 118.429 119.070 0.232 0.000 2.387 166 H HA -0.135 4.426 4.556 0.010 0.000 0.299 166 H C 2.197 177.652 175.328 0.212 0.000 1.099 166 H CA 1.955 58.171 56.048 0.279 0.000 1.315 166 H CB -0.800 29.123 29.762 0.267 0.000 1.380 166 H HN 0.206 nan 8.280 nan 0.000 0.513 167 T N 0.597 115.314 114.554 0.271 0.000 2.777 167 T HA -0.074 4.283 4.350 0.012 0.000 0.266 167 T C 2.460 177.255 174.700 0.157 0.000 1.040 167 T CA 1.055 63.281 62.100 0.210 0.000 1.141 167 T CB -0.366 68.626 68.868 0.207 0.000 0.868 167 T HN 0.075 nan 8.240 nan 0.000 0.444 168 V N 1.488 121.429 119.914 0.044 0.000 2.287 168 V HA -0.164 3.964 4.120 0.012 0.000 0.248 168 V C 2.374 178.562 176.094 0.156 0.000 1.053 168 V CA 1.543 63.863 62.300 0.033 0.000 1.027 168 V CB -0.644 31.036 31.823 -0.237 0.000 0.646 168 V HN 0.472 nan 8.190 nan 0.000 0.447 169 I N -0.257 120.282 120.570 -0.052 0.000 2.163 169 I HA -0.231 3.947 4.170 0.012 0.000 0.243 169 I C 2.630 178.948 176.117 0.335 0.000 1.085 169 I CA 1.489 62.857 61.300 0.112 0.000 1.347 169 I CB -0.471 37.337 38.000 -0.319 0.000 1.044 169 I HN 0.300 nan 8.210 nan 0.000 0.408 170 E N 0.794 121.187 120.200 0.323 0.000 2.153 170 E HA -0.176 4.182 4.350 0.012 0.000 0.194 170 E C 2.325 179.105 176.600 0.300 0.000 0.988 170 E CA 1.360 57.959 56.400 0.333 0.000 0.811 170 E CB -0.290 29.571 29.700 0.269 0.000 0.746 170 E HN 0.538 nan 8.360 nan 0.000 0.466 171 A N 0.176 123.149 122.820 0.256 0.000 1.930 171 A HA -0.165 4.162 4.320 0.012 0.000 0.217 171 A C 1.952 179.615 177.584 0.131 0.000 1.175 171 A CA 0.955 53.094 52.037 0.170 0.000 0.627 171 A CB -0.710 18.354 19.000 0.106 0.000 0.815 171 A HN 0.209 nan 8.150 nan 0.000 0.443 172 Y N -0.094 120.273 120.300 0.113 0.000 2.274 172 Y HA -0.184 4.373 4.550 0.011 0.000 0.290 172 Y C 2.254 178.319 175.900 0.275 0.000 1.145 172 Y CA 1.683 59.758 58.100 -0.041 0.000 1.203 172 Y CB -0.301 38.030 38.460 -0.215 0.000 0.984 172 Y HN 0.484 nan 8.280 nan 0.000 0.533 173 D N -0.623 120.173 120.400 0.660 0.000 2.117 173 D HA -0.136 4.511 4.640 0.012 0.000 0.198 173 D C 2.097 178.744 176.300 0.578 0.000 0.982 173 D CA 1.013 55.470 54.000 0.761 0.000 0.828 173 D CB 0.183 41.389 40.800 0.678 0.000 0.967 173 D HN -0.053 nan 8.370 nan 0.000 0.464 174 R N 0.513 121.236 120.500 0.372 0.000 2.081 174 R HA -0.127 4.221 4.340 0.012 0.000 0.235 174 R C 2.255 178.708 176.300 0.256 0.000 1.131 174 R CA 1.230 57.501 56.100 0.284 0.000 0.960 174 R CB -0.975 29.438 30.300 0.189 0.000 0.856 174 R HN 0.516 nan 8.270 nan 0.000 0.436 175 E N -0.044 120.254 120.200 0.162 0.000 2.153 175 E HA -0.182 4.176 4.350 0.012 0.000 0.194 175 E C 1.783 178.331 176.600 -0.086 0.000 0.988 175 E CA 0.717 57.118 56.400 0.002 0.000 0.811 175 E CB -0.196 29.399 29.700 -0.174 0.000 0.746 175 E HN 0.255 nan 8.360 nan 0.000 0.466 176 F N 0.970 120.841 119.950 -0.133 0.000 2.095 176 F HA -0.223 4.312 4.527 0.012 0.000 0.298 176 F C 1.990 177.616 175.800 -0.290 0.000 1.104 176 F CA 2.353 60.105 58.000 -0.414 0.000 1.232 176 F CB -0.278 38.310 39.000 -0.688 0.000 0.987 176 F HN 0.130 nan 8.300 nan 0.000 0.475 177 H N -0.257 118.891 119.070 0.131 0.000 2.389 177 H HA -0.097 4.466 4.556 0.012 0.000 0.299 177 H C 2.059 177.368 175.328 -0.031 0.000 1.081 177 H CA 1.549 57.639 56.048 0.070 0.000 1.345 177 H CB -0.479 29.396 29.762 0.188 0.000 1.393 177 H HN 0.206 nan 8.280 nan 0.000 0.520 178 N N 0.753 119.528 118.700 0.124 0.000 2.018 178 N HA -0.143 4.604 4.740 0.012 0.000 0.196 178 N C 1.869 177.379 175.510 0.000 0.000 1.043 178 N CA 1.292 54.416 53.050 0.122 0.000 0.856 178 N CB -0.258 38.420 38.487 0.319 0.000 1.042 178 N HN 0.343 nan 8.380 nan 0.000 0.423 179 R N -0.036 120.363 120.500 -0.167 0.000 2.092 179 R HA -0.039 4.308 4.340 0.012 0.000 0.231 179 R C 2.211 178.324 176.300 -0.312 0.000 1.119 179 R CA 1.668 57.611 56.100 -0.261 0.000 0.970 179 R CB -0.514 29.522 30.300 -0.439 0.000 0.864 179 R HN 0.481 nan 8.270 nan 0.000 0.440 180 T N -1.385 112.895 114.554 -0.458 0.000 2.951 180 T HA -0.034 4.324 4.350 0.012 0.000 0.268 180 T C 1.641 176.199 174.700 -0.236 0.000 1.073 180 T CA 0.677 62.506 62.100 -0.452 0.000 1.134 180 T CB -0.018 68.421 68.868 -0.714 0.000 0.884 180 T HN 0.191 nan 8.240 nan 0.000 0.479 181 R N 0.845 121.254 120.500 -0.151 0.000 2.388 181 R HA 0.376 4.724 4.340 0.012 0.000 0.247 181 R C 1.511 177.784 176.300 -0.046 0.000 0.931 181 R CA 0.235 56.297 56.100 -0.063 0.000 1.082 181 R CB 0.108 30.407 30.300 -0.001 0.000 1.135 181 R HN 0.518 nan 8.270 nan 0.000 0.525 182 G N 2.063 110.823 108.800 -0.067 0.000 2.225 182 G HA2 -0.279 3.688 3.960 0.012 0.000 0.267 182 G HA3 -0.279 3.688 3.960 0.012 0.000 0.267 182 G C 0.106 175.001 174.900 -0.008 0.000 1.024 182 G CA 0.058 45.131 45.100 -0.046 0.000 0.784 182 G HN 0.305 nan 8.290 nan 0.000 0.507 183 I N 0.584 121.170 120.570 0.027 0.000 2.312 183 I HA 0.304 4.481 4.170 0.012 0.000 0.291 183 I C 0.592 176.757 176.117 0.079 0.000 1.031 183 I CA -0.863 60.471 61.300 0.055 0.000 1.293 183 I CB 1.565 39.609 38.000 0.073 0.000 1.403 183 I HN -0.136 nan 8.210 nan 0.000 0.484 184 V N 9.143 129.090 119.914 0.056 0.000 2.385 184 V HA 0.214 4.341 4.120 0.012 0.000 0.269 184 V C -1.979 174.198 176.094 0.138 0.000 1.043 184 V CA -1.611 60.711 62.300 0.037 0.000 0.906 184 V CB 0.747 32.562 31.823 -0.014 0.000 0.995 184 V HN 0.574 nan 8.190 nan 0.000 0.467 185 P HA 0.174 nan 4.420 nan 0.000 0.268 185 P C 0.505 177.694 177.300 -0.184 0.000 1.205 185 P CA 0.186 63.230 63.100 -0.095 0.000 0.771 185 P CB 0.539 32.152 31.700 -0.145 0.000 0.858 186 G N 1.299 109.865 108.800 -0.390 0.000 2.732 186 G HA2 0.085 4.053 3.960 0.012 0.000 0.244 186 G HA3 0.085 4.053 3.960 0.012 0.000 0.244 186 G C 1.241 175.987 174.900 -0.256 0.000 1.226 186 G CA -0.546 44.188 45.100 -0.610 0.000 0.860 186 G HN 0.300 nan 8.290 nan 0.000 0.583 187 V N 0.261 120.039 119.914 -0.227 0.000 2.261 187 V HA -0.146 3.981 4.120 0.012 0.000 0.246 187 V C 2.786 178.839 176.094 -0.069 0.000 1.047 187 V CA 2.472 64.672 62.300 -0.166 0.000 1.015 187 V CB -0.564 31.090 31.823 -0.282 0.000 0.642 187 V HN 0.786 nan 8.190 nan 0.000 0.446 188 E N 0.123 120.288 120.200 -0.058 0.000 2.110 188 E HA -0.234 4.123 4.350 0.012 0.000 0.193 188 E C 2.210 178.807 176.600 -0.005 0.000 0.988 188 E CA 1.575 57.962 56.400 -0.021 0.000 0.804 188 E CB -0.232 29.463 29.700 -0.008 0.000 0.745 188 E HN 0.704 nan 8.360 nan 0.000 0.458 189 E N -1.186 119.002 120.200 -0.021 0.000 2.077 189 E HA -0.247 4.110 4.350 0.012 0.000 0.193 189 E C 1.927 178.538 176.600 0.019 0.000 0.989 189 E CA 1.036 57.432 56.400 -0.007 0.000 0.800 189 E CB -0.335 29.345 29.700 -0.033 0.000 0.746 189 E HN 0.433 nan 8.360 nan 0.000 0.452 190 Y N 1.305 121.548 120.300 -0.095 0.000 2.163 190 Y HA -0.170 4.389 4.550 0.013 0.000 0.288 190 Y C 1.973 177.894 175.900 0.035 0.000 1.136 190 Y CA 1.660 59.717 58.100 -0.072 0.000 1.147 190 Y CB -0.254 38.121 38.460 -0.141 0.000 0.987 190 Y HN 0.023 nan 8.280 nan 0.000 0.509 191 L N 0.093 121.297 121.223 -0.032 0.000 2.013 191 L HA -0.279 4.068 4.340 0.012 0.000 0.212 191 L C 2.408 179.304 176.870 0.042 0.000 1.073 191 L CA 2.088 56.958 54.840 0.049 0.000 0.753 191 L CB -0.693 41.397 42.059 0.052 0.000 0.890 191 L HN 0.319 nan 8.230 nan 0.000 0.432 192 E N -0.092 120.115 120.200 0.011 0.000 2.051 192 E HA -0.267 4.091 4.350 0.012 0.000 0.192 192 E C 2.129 178.710 176.600 -0.033 0.000 0.991 192 E CA 1.230 57.640 56.400 0.016 0.000 0.799 192 E CB -0.241 29.481 29.700 0.036 0.000 0.748 192 E HN 0.270 nan 8.360 nan 0.000 0.449 193 L N 1.297 122.477 121.223 -0.071 0.000 2.046 193 L HA -0.143 4.205 4.340 0.012 0.000 0.208 193 L C 2.341 179.119 176.870 -0.154 0.000 1.077 193 L CA 1.638 56.433 54.840 -0.076 0.000 0.747 193 L CB -0.249 41.787 42.059 -0.039 0.000 0.896 193 L HN -0.106 nan 8.230 nan 0.000 0.432 194 R N 0.043 120.357 120.500 -0.310 0.000 2.115 194 R HA -0.089 4.258 4.340 0.012 0.000 0.230 194 R C 2.324 178.459 176.300 -0.275 0.000 1.111 194 R CA 1.395 57.312 56.100 -0.306 0.000 0.976 194 R CB -0.403 29.626 30.300 -0.451 0.000 0.870 194 R HN 0.363 nan 8.270 nan 0.000 0.445 195 R N -0.467 119.789 120.500 -0.406 0.000 2.159 195 R HA -0.053 4.294 4.340 0.012 0.000 0.237 195 R C 1.893 177.951 176.300 -0.404 0.000 1.131 195 R CA 1.428 57.002 56.100 -0.876 0.000 0.982 195 R CB -0.193 29.774 30.300 -0.555 0.000 0.868 195 R HN 0.252 nan 8.270 nan 0.000 0.453 196 L N -0.922 120.232 121.223 -0.115 0.000 2.200 196 L HA -0.019 4.328 4.340 0.012 0.000 0.200 196 L C 2.508 179.449 176.870 0.118 0.000 1.072 196 L CA 1.251 56.119 54.840 0.047 0.000 0.787 196 L CB -0.630 41.479 42.059 0.082 0.000 0.957 196 L HN 0.268 nan 8.230 nan 0.000 0.459 197 T N -2.741 111.838 114.554 0.042 0.000 2.995 197 T HA -0.181 4.176 4.350 0.012 0.000 0.269 197 T C 1.600 176.501 174.700 0.336 0.000 1.091 197 T CA 0.724 62.839 62.100 0.025 0.000 1.128 197 T CB -0.467 68.131 68.868 -0.449 0.000 0.891 197 T HN 0.188 nan 8.240 nan 0.000 0.492 198 F N 2.302 122.338 119.950 0.145 0.000 2.615 198 F HA 0.520 5.054 4.527 0.011 0.000 0.297 198 F C 1.537 177.519 175.800 0.303 0.000 1.124 198 F CA -0.129 58.030 58.000 0.265 0.000 1.451 198 F CB -0.281 38.848 39.000 0.214 0.000 1.103 198 F HN 0.404 nan 8.300 nan 0.000 0.569 199 A N -0.155 122.834 122.820 0.282 0.000 2.914 199 A HA -0.308 4.019 4.320 0.012 0.000 0.280 199 A C 1.093 178.736 177.584 0.099 0.000 1.447 199 A CA 0.984 53.080 52.037 0.099 0.000 0.759 199 A CB -3.021 15.925 19.000 -0.090 0.000 1.034 199 A HN 0.618 nan 8.150 nan 0.000 0.529 200 H N -1.534 117.531 119.070 -0.009 0.000 2.292 200 H HA -0.235 4.328 4.556 0.011 0.000 0.292 200 H C 1.610 176.767 175.328 -0.285 0.000 1.100 200 H CA 2.827 58.745 56.048 -0.218 0.000 1.238 200 H CB -0.264 28.906 29.762 -0.986 0.000 1.355 200 H HN 0.886 nan 8.280 nan 0.000 0.484 201 W N -0.359 121.063 121.300 0.203 0.000 2.678 201 W HA 0.037 4.706 4.660 0.014 0.000 0.256 201 W C 1.988 178.516 176.519 0.015 0.000 1.280 201 W CA -0.316 57.021 57.345 -0.014 0.000 1.345 201 W CB 0.062 29.245 29.460 -0.461 0.000 1.118 201 W HN 0.091 nan 8.180 nan 0.000 0.629 202 I N -0.470 120.182 120.570 0.136 0.000 2.163 202 I HA -0.231 3.946 4.170 0.012 0.000 0.240 202 I C 1.825 178.049 176.117 0.178 0.000 1.081 202 I CA 1.484 62.807 61.300 0.040 0.000 1.353 202 I CB -1.638 36.278 38.000 -0.140 0.000 1.054 202 I HN 0.155 nan 8.210 nan 0.000 0.407 203 W N 1.400 122.848 121.300 0.246 0.000 2.321 203 W HA -0.226 4.441 4.660 0.012 0.000 0.306 203 W C 2.740 179.441 176.519 0.305 0.000 1.217 203 W CA 1.290 58.793 57.345 0.265 0.000 1.257 203 W CB -1.123 28.435 29.460 0.163 0.000 1.145 203 W HN 0.048 nan 8.180 nan 0.000 0.509 204 T N -0.026 114.838 114.554 0.517 0.000 2.708 204 T HA -0.207 4.150 4.350 0.012 0.000 0.266 204 T C 1.123 176.140 174.700 0.529 0.000 1.037 204 T CA 1.734 64.133 62.100 0.498 0.000 1.146 204 T CB -0.596 68.601 68.868 0.549 0.000 0.865 204 T HN 0.049 nan 8.240 nan 0.000 0.435 205 D N 1.343 122.062 120.400 0.532 0.000 2.133 205 D HA -0.058 4.589 4.640 0.012 0.000 0.195 205 D C 1.992 178.736 176.300 0.739 0.000 0.997 205 D CA 0.862 55.231 54.000 0.614 0.000 0.840 205 D CB -0.418 40.656 40.800 0.457 0.000 0.947 205 D HN 0.325 nan 8.370 nan 0.000 0.452 206 L N 0.388 121.941 121.223 0.549 0.000 2.456 206 L HA -0.077 4.270 4.340 0.012 0.000 0.224 206 L C 2.330 179.224 176.870 0.040 0.000 1.148 206 L CA 0.049 55.044 54.840 0.260 0.000 0.825 206 L CB -0.219 41.859 42.059 0.032 0.000 0.937 206 L HN 0.040 nan 8.230 nan 0.000 0.450 207 L N -0.476 120.925 121.223 0.298 0.000 2.191 207 L HA -0.215 4.132 4.340 0.012 0.000 0.212 207 L C 2.360 179.315 176.870 0.142 0.000 1.103 207 L CA 1.289 56.295 54.840 0.277 0.000 0.769 207 L CB -0.324 41.948 42.059 0.356 0.000 0.908 207 L HN 0.335 nan 8.230 nan 0.000 0.438 208 E N -0.282 120.006 120.200 0.147 0.000 2.051 208 E HA -0.124 4.233 4.350 0.012 0.000 0.189 208 E C -0.717 175.753 176.600 -0.217 0.000 0.979 208 E CA 0.663 57.075 56.400 0.021 0.000 0.803 208 E CB -0.740 29.036 29.700 0.126 0.000 0.761 208 E HN 0.421 nan 8.360 nan 0.000 0.451 209 P HA -0.143 nan 4.420 nan 0.000 0.218 209 P C 1.472 178.529 177.300 -0.404 0.000 1.149 209 P CA 1.262 64.051 63.100 -0.518 0.000 0.817 209 P CB 0.025 31.312 31.700 -0.688 0.000 0.785 210 S N 0.240 115.751 115.700 -0.315 0.000 2.382 210 S HA -0.109 4.368 4.470 0.012 0.000 0.228 210 S C 1.860 176.390 174.600 -0.116 0.000 1.027 210 S CA 1.879 59.947 58.200 -0.220 0.000 0.991 210 S CB -0.815 62.321 63.200 -0.108 0.000 0.823 210 S HN 0.298 nan 8.310 nan 0.000 0.469 211 S N -0.919 114.733 115.700 -0.079 0.000 2.540 211 S HA 0.461 4.939 4.470 0.012 0.000 0.218 211 S C 1.301 175.857 174.600 -0.074 0.000 0.977 211 S CA 0.588 58.763 58.200 -0.042 0.000 0.918 211 S CB 0.128 63.339 63.200 0.018 0.000 0.806 211 S HN 1.227 nan 8.310 nan 0.000 0.496 212 G N 0.309 109.031 108.800 -0.131 0.000 2.147 212 G HA2 -0.247 3.720 3.960 0.012 0.000 0.244 212 G HA3 -0.247 3.720 3.960 0.012 0.000 0.244 212 G C -0.040 174.796 174.900 -0.107 0.000 1.005 212 G CA -0.097 44.923 45.100 -0.134 0.000 0.713 212 G HN 1.068 nan 8.290 nan 0.000 0.515 213 C N 0.293 119.532 119.300 -0.102 0.000 2.599 213 C HA 0.608 5.075 4.460 0.012 0.000 0.354 213 C C 0.229 175.189 174.990 -0.049 0.000 1.092 213 C CA -0.827 58.152 59.018 -0.065 0.000 1.280 213 C CB 1.106 28.825 27.740 -0.035 0.000 1.829 213 C HN 0.570 nan 8.230 nan 0.000 0.454 214 E N 5.152 125.331 120.200 -0.035 0.000 2.299 214 E HA 0.320 4.677 4.350 0.012 0.000 0.272 214 E C -0.733 175.908 176.600 0.069 0.000 1.043 214 E CA -0.094 56.341 56.400 0.057 0.000 0.895 214 E CB 0.561 30.326 29.700 0.108 0.000 1.011 214 E HN 0.715 nan 8.360 nan 0.000 0.432 215 L N 6.844 128.123 121.223 0.093 0.000 2.349 215 L HA 0.325 4.673 4.340 0.012 0.000 0.275 215 L C -1.930 174.971 176.870 0.053 0.000 1.115 215 L CA -2.199 52.662 54.840 0.035 0.000 0.820 215 L CB 0.666 42.707 42.059 -0.029 0.000 1.135 215 L HN 0.509 nan 8.230 nan 0.000 0.445 216 P HA 0.005 nan 4.420 nan 0.000 0.268 216 P C -0.109 177.220 177.300 0.049 0.000 1.208 216 P CA -0.221 62.905 63.100 0.044 0.000 0.777 216 P CB 0.593 32.316 31.700 0.038 0.000 0.875 217 D N 1.577 122.009 120.400 0.053 0.000 2.158 217 D HA -0.180 4.467 4.640 0.012 0.000 0.197 217 D C 1.884 178.222 176.300 0.063 0.000 0.995 217 D CA 1.949 55.982 54.000 0.055 0.000 0.846 217 D CB -0.600 40.225 40.800 0.042 0.000 0.941 217 D HN 0.391 nan 8.370 nan 0.000 0.456 218 A N 0.296 123.157 122.820 0.069 0.000 2.015 218 A HA -0.093 4.234 4.320 0.012 0.000 0.219 218 A C 2.478 180.152 177.584 0.151 0.000 1.163 218 A CA 0.944 53.036 52.037 0.091 0.000 0.646 218 A CB -0.398 18.655 19.000 0.089 0.000 0.806 218 A HN 0.155 nan 8.150 nan 0.000 0.448 219 V N 0.965 120.967 119.914 0.147 0.000 2.302 219 V HA -0.200 3.927 4.120 0.012 0.000 0.243 219 V C 2.641 178.783 176.094 0.080 0.000 1.036 219 V CA 1.981 64.412 62.300 0.218 0.000 1.020 219 V CB -0.733 31.129 31.823 0.065 0.000 0.657 219 V HN 0.801 nan 8.190 nan 0.000 0.453 220 R N 0.713 121.170 120.500 -0.071 0.000 2.235 220 R HA -0.046 4.301 4.340 0.012 0.000 0.213 220 R C 1.717 178.119 176.300 0.170 0.000 1.059 220 R CA 1.085 57.079 56.100 -0.178 0.000 0.997 220 R CB -0.328 29.932 30.300 -0.066 0.000 0.884 220 R HN 0.370 nan 8.270 nan 0.000 0.462 221 K N 0.586 121.071 120.400 0.141 0.000 2.404 221 K HA 0.029 4.357 4.320 0.012 0.000 0.194 221 K C 0.201 176.876 176.600 0.124 0.000 1.023 221 K CA -0.213 56.156 56.287 0.136 0.000 1.094 221 K CB 0.040 32.583 32.500 0.071 0.000 0.841 221 K HN 0.219 nan 8.250 nan 0.000 0.523 222 H N 1.969 121.053 119.070 0.023 0.000 3.064 222 H HA -0.017 4.545 4.556 0.010 0.000 0.329 222 H C -1.990 173.329 175.328 -0.016 0.000 1.020 222 H CA -0.917 55.051 56.048 -0.133 0.000 1.402 222 H CB 1.256 30.713 29.762 -0.509 0.000 1.379 222 H HN -0.095 nan 8.280 nan 0.000 0.594 223 P HA -0.057 nan 4.420 nan 0.000 0.222 223 P C 0.969 178.349 177.300 0.133 0.000 1.147 223 P CA 1.644 64.711 63.100 -0.055 0.000 0.790 223 P CB 0.121 31.722 31.700 -0.164 0.000 0.780 224 A N -1.442 121.575 122.820 0.328 0.000 1.897 224 A HA -0.178 4.149 4.320 0.012 0.000 0.215 224 A C 2.247 180.027 177.584 0.327 0.000 1.181 224 A CA 1.074 53.300 52.037 0.315 0.000 0.620 224 A CB -1.739 17.460 19.000 0.332 0.000 0.821 224 A HN 0.136 nan 8.150 nan 0.000 0.443 225 Y N 0.524 121.018 120.300 0.323 0.000 2.114 225 Y HA -0.233 4.329 4.550 0.021 0.000 0.284 225 Y C 2.561 178.639 175.900 0.296 0.000 1.143 225 Y CA 2.441 60.724 58.100 0.304 0.000 1.135 225 Y CB -0.190 38.482 38.460 0.352 0.000 0.980 225 Y HN 0.298 nan 8.280 nan 0.000 0.499 226 R N 0.523 121.305 120.500 0.470 0.000 2.081 226 R HA -0.178 4.169 4.340 0.012 0.000 0.235 226 R C 2.306 178.794 176.300 0.314 0.000 1.131 226 R CA 1.857 58.190 56.100 0.388 0.000 0.960 226 R CB -0.476 30.006 30.300 0.303 0.000 0.856 226 R HN 0.235 nan 8.270 nan 0.000 0.436 227 R N 0.124 120.774 120.500 0.250 0.000 2.073 227 R HA 0.145 4.492 4.340 0.012 0.000 0.229 227 R C 1.992 178.439 176.300 0.245 0.000 1.120 227 R CA 1.651 57.891 56.100 0.233 0.000 0.967 227 R CB -0.817 29.588 30.300 0.176 0.000 0.862 227 R HN 0.318 nan 8.270 nan 0.000 0.436 228 A N 0.440 123.377 122.820 0.196 0.000 1.892 228 A HA -0.148 4.180 4.320 0.012 0.000 0.218 228 A C 2.382 180.176 177.584 0.348 0.000 1.188 228 A CA 2.083 54.268 52.037 0.247 0.000 0.631 228 A CB -1.210 17.835 19.000 0.076 0.000 0.822 228 A HN 0.483 nan 8.150 nan 0.000 0.447 229 A N -0.715 122.218 122.820 0.188 0.000 1.902 229 A HA -0.020 4.307 4.320 0.012 0.000 0.217 229 A C 2.162 179.869 177.584 0.204 0.000 1.181 229 A CA 1.799 53.948 52.037 0.187 0.000 0.623 229 A CB -0.621 18.498 19.000 0.198 0.000 0.818 229 A HN 0.785 nan 8.150 nan 0.000 0.443 230 L N -0.225 121.160 121.223 0.270 0.000 2.027 230 L HA -0.057 4.290 4.340 0.012 0.000 0.206 230 L C 2.250 179.176 176.870 0.094 0.000 1.074 230 L CA 1.636 56.587 54.840 0.185 0.000 0.745 230 L CB -0.587 41.701 42.059 0.382 0.000 0.898 230 L HN 0.385 nan 8.230 nan 0.000 0.433 231 L N -0.972 120.383 121.223 0.219 0.000 2.079 231 L HA -0.227 4.120 4.340 0.012 0.000 0.210 231 L C 2.741 179.640 176.870 0.048 0.000 1.081 231 L CA 1.519 56.501 54.840 0.237 0.000 0.752 231 L CB -0.848 41.487 42.059 0.461 0.000 0.896 231 L HN 0.415 nan 8.230 nan 0.000 0.433 232 S N -0.787 114.927 115.700 0.023 0.000 2.370 232 S HA -0.224 4.253 4.470 0.012 0.000 0.226 232 S C 2.039 176.393 174.600 -0.411 0.000 1.033 232 S CA 1.370 59.361 58.200 -0.349 0.000 1.011 232 S CB -0.027 63.163 63.200 -0.015 0.000 0.852 232 S HN 0.406 nan 8.310 nan 0.000 0.457 233 Q N 0.620 120.221 119.800 -0.332 0.000 2.083 233 Q HA 0.023 4.371 4.340 0.012 0.000 0.198 233 Q C 2.254 177.684 176.000 -0.951 0.000 0.969 233 Q CA 0.938 56.362 55.803 -0.632 0.000 0.838 233 Q CB -0.608 27.480 28.738 -1.083 0.000 0.900 233 Q HN 0.604 nan 8.270 nan 0.000 0.436 234 E N 0.453 120.252 120.200 -0.668 0.000 2.070 234 E HA -0.186 4.171 4.350 0.012 0.000 0.197 234 E C 1.840 177.974 176.600 -0.777 0.000 1.004 234 E CA 0.864 56.848 56.400 -0.693 0.000 0.805 234 E CB -0.494 29.143 29.700 -0.105 0.000 0.744 234 E HN 0.312 nan 8.360 nan 0.000 0.451 235 F N 1.642 121.222 119.950 -0.616 0.000 2.069 235 F HA -0.237 4.297 4.527 0.011 0.000 0.298 235 F C 2.339 177.735 175.800 -0.674 0.000 1.113 235 F CA 1.801 59.458 58.000 -0.571 0.000 1.214 235 F CB -0.505 37.976 39.000 -0.866 0.000 0.978 235 F HN -0.007 nan 8.300 nan 0.000 0.474 236 A N 0.602 122.846 122.820 -0.960 0.000 1.892 236 A HA -0.152 4.175 4.320 0.012 0.000 0.218 236 A C 2.448 179.410 177.584 -1.036 0.000 1.188 236 A CA 2.422 53.827 52.037 -1.053 0.000 0.631 236 A CB -1.705 16.675 19.000 -1.033 0.000 0.822 236 A HN 0.596 nan 8.150 nan 0.000 0.447 237 A N -1.276 120.685 122.820 -1.432 0.000 1.873 237 A HA -0.135 4.192 4.320 0.012 0.000 0.215 237 A C 2.120 179.349 177.584 -0.592 0.000 1.186 237 A CA 1.292 52.509 52.037 -1.367 0.000 0.616 237 A CB -1.013 16.980 19.000 -1.677 0.000 0.823 237 A HN 0.794 nan 8.150 nan 0.000 0.442 238 W N -2.422 118.646 121.300 -0.388 0.000 2.418 238 W HA -0.100 4.568 4.660 0.013 0.000 0.292 238 W C 2.145 178.477 176.519 -0.312 0.000 1.213 238 W CA 0.493 57.687 57.345 -0.252 0.000 1.283 238 W CB -0.435 28.927 29.460 -0.164 0.000 1.119 238 W HN 0.473 nan 8.180 nan 0.000 0.542 239 Y N 2.210 122.229 120.300 -0.468 0.000 2.181 239 Y HA -0.321 4.236 4.550 0.012 0.000 0.288 239 Y C 2.416 178.025 175.900 -0.485 0.000 1.146 239 Y CA 2.159 59.896 58.100 -0.605 0.000 1.164 239 Y CB -0.995 36.769 38.460 -1.159 0.000 0.982 239 Y HN -0.081 nan 8.280 nan 0.000 0.515 240 N N 0.287 118.745 118.700 -0.404 0.000 2.037 240 N HA -0.227 4.520 4.740 0.012 0.000 0.196 240 N C 1.445 176.855 175.510 -0.166 0.000 1.034 240 N CA 2.193 55.101 53.050 -0.237 0.000 0.861 240 N CB -0.485 38.008 38.487 0.011 0.000 1.039 240 N HN 0.308 nan 8.380 nan 0.000 0.427 241 D N -0.438 119.926 120.400 -0.060 0.000 2.149 241 D HA -0.129 4.518 4.640 0.012 0.000 0.198 241 D C 1.908 178.134 176.300 -0.124 0.000 0.990 241 D CA 0.495 54.492 54.000 -0.005 0.000 0.839 241 D CB -0.457 40.425 40.800 0.137 0.000 0.948 241 D HN 0.255 nan 8.370 nan 0.000 0.460 242 L N 0.450 121.543 121.223 -0.216 0.000 2.012 242 L HA -0.184 4.163 4.340 0.012 0.000 0.210 242 L C 2.183 178.845 176.870 -0.345 0.000 1.073 242 L CA 1.638 56.310 54.840 -0.281 0.000 0.748 242 L CB -0.638 41.213 42.059 -0.348 0.000 0.891 242 L HN 0.096 nan 8.230 nan 0.000 0.431 243 C N -0.816 118.173 119.300 -0.518 0.000 2.422 243 C HA -0.103 4.365 4.460 0.012 0.000 0.279 243 C C 2.985 177.855 174.990 -0.200 0.000 1.305 243 C CA 1.138 59.904 59.018 -0.420 0.000 1.757 243 C CB -1.384 26.043 27.740 -0.523 0.000 1.962 243 C HN 0.809 nan 8.230 nan 0.000 0.499 244 S N -0.245 115.371 115.700 -0.140 0.000 2.517 244 S HA 0.051 4.529 4.470 0.012 0.000 0.214 244 S C 1.530 176.090 174.600 -0.067 0.000 0.991 244 S CA 0.194 58.357 58.200 -0.061 0.000 0.906 244 S CB -0.412 62.788 63.200 0.001 0.000 0.789 244 S HN 0.401 nan 8.310 nan 0.000 0.513 245 L N 3.263 124.430 121.223 -0.092 0.000 1.990 245 L HA 0.080 4.428 4.340 0.012 0.000 0.213 245 L C -1.081 175.742 176.870 -0.079 0.000 1.072 245 L CA 2.151 56.937 54.840 -0.089 0.000 0.755 245 L CB -1.612 40.382 42.059 -0.107 0.000 0.889 245 L HN 0.149 nan 8.230 nan 0.000 0.432 246 P HA -0.161 nan 4.420 nan 0.000 0.215 246 P C 1.175 178.440 177.300 -0.058 0.000 1.157 246 P CA 2.709 65.767 63.100 -0.069 0.000 0.874 246 P CB -0.247 31.410 31.700 -0.071 0.000 0.790 247 K N -0.336 120.032 120.400 -0.053 0.000 2.458 247 K HA 0.036 4.363 4.320 0.012 0.000 0.194 247 K C 0.819 177.396 176.600 -0.038 0.000 1.024 247 K CA 0.441 56.704 56.287 -0.041 0.000 1.108 247 K CB -0.797 31.683 32.500 -0.034 0.000 0.846 247 K HN 0.123 nan 8.250 nan 0.000 0.518 248 E N 0.053 120.226 120.200 -0.045 0.000 2.415 248 E HA 0.103 4.461 4.350 0.012 0.000 0.262 248 E C -0.274 176.297 176.600 -0.048 0.000 1.038 248 E CA -0.458 55.916 56.400 -0.044 0.000 0.921 248 E CB 0.845 30.513 29.700 -0.054 0.000 0.950 248 E HN 0.545 nan 8.360 nan 0.000 0.438 249 I N 1.765 122.306 120.570 -0.048 0.000 2.416 249 I HA 0.155 4.332 4.170 0.012 0.000 0.288 249 I C -0.009 176.072 176.117 -0.059 0.000 1.051 249 I CA -0.294 60.974 61.300 -0.053 0.000 1.375 249 I CB 0.643 38.609 38.000 -0.057 0.000 1.407 249 I HN 0.436 nan 8.210 nan 0.000 0.516 250 A N 4.933 127.717 122.820 -0.059 0.000 2.462 250 A HA 0.499 4.826 4.320 0.012 0.000 0.243 250 A C 0.839 178.384 177.584 -0.065 0.000 1.076 250 A CA 0.498 52.497 52.037 -0.063 0.000 0.773 250 A CB 0.412 19.377 19.000 -0.059 0.000 1.010 250 A HN 1.061 nan 8.150 nan 0.000 0.493 251 G N -0.040 108.719 108.800 -0.068 0.000 2.686 251 G HA2 0.135 4.102 3.960 0.012 0.000 0.158 251 G HA3 0.135 4.102 3.960 0.012 0.000 0.158 251 G C 0.308 175.166 174.900 -0.070 0.000 1.438 251 G CA 0.481 45.538 45.100 -0.072 0.000 0.781 251 G HN 0.539 nan 8.290 nan 0.000 1.041 252 D N 0.793 121.154 120.400 -0.065 0.000 2.392 252 D HA 0.139 4.786 4.640 0.012 0.000 0.206 252 D C 1.260 177.540 176.300 -0.033 0.000 1.046 252 D CA 0.382 54.351 54.000 -0.052 0.000 0.865 252 D CB 0.597 41.363 40.800 -0.056 0.000 0.969 252 D HN 0.431 nan 8.370 nan 0.000 0.509 253 E N 0.437 120.601 120.200 -0.060 0.000 2.499 253 E HA 0.218 4.576 4.350 0.012 0.000 0.207 253 E C -0.588 175.956 176.600 -0.094 0.000 1.034 253 E CA -0.143 56.202 56.400 -0.092 0.000 1.098 253 E CB 1.580 31.198 29.700 -0.137 0.000 1.148 253 E HN -0.149 nan 8.360 nan 0.000 0.447 254 V N 0.428 120.332 119.914 -0.017 0.000 2.817 254 V HA 0.189 4.317 4.120 0.012 0.000 0.303 254 V C -1.583 174.590 176.094 0.131 0.000 1.151 254 V CA -0.667 61.631 62.300 -0.003 0.000 0.929 254 V CB 1.703 33.502 31.823 -0.040 0.000 1.030 254 V HN 0.262 nan 8.190 nan 0.000 0.427 255 H N 6.306 125.347 119.070 -0.048 0.000 2.604 255 H HA 0.498 5.061 4.556 0.012 0.000 0.306 255 H C -0.380 174.896 175.328 -0.087 0.000 1.075 255 H CA -0.421 55.607 56.048 -0.033 0.000 1.357 255 H CB 1.172 31.032 29.762 0.164 0.000 1.426 255 H HN 0.642 nan 8.280 nan 0.000 0.470 256 N N 3.644 122.146 118.700 -0.330 0.000 2.452 256 N HA -0.060 4.687 4.740 0.012 0.000 0.277 256 N C 0.330 175.407 175.510 -0.722 0.000 1.078 256 N CA -0.502 52.343 53.050 -0.342 0.000 0.947 256 N CB 1.784 40.188 38.487 -0.139 0.000 1.655 256 N HN 0.370 nan 8.380 nan 0.000 0.490 257 L N 4.453 125.274 121.223 -0.670 0.000 2.051 257 L HA 0.007 4.354 4.340 0.012 0.000 0.214 257 L C 2.017 178.649 176.870 -0.395 0.000 1.076 257 L CA 2.871 57.373 54.840 -0.564 0.000 0.758 257 L CB -0.862 41.029 42.059 -0.279 0.000 0.890 257 L HN 0.813 nan 8.230 nan 0.000 0.433 258 G N -0.575 108.057 108.800 -0.279 0.000 2.422 258 G HA2 -0.244 3.723 3.960 0.012 0.000 0.218 258 G HA3 -0.244 3.723 3.960 0.012 0.000 0.218 258 G C 1.635 176.409 174.900 -0.210 0.000 1.146 258 G CA 1.127 46.100 45.100 -0.213 0.000 0.769 258 G HN 0.511 nan 8.290 nan 0.000 0.547 259 I N 0.756 121.185 120.570 -0.234 0.000 2.353 259 I HA -0.119 4.059 4.170 0.012 0.000 0.248 259 I C 2.950 178.946 176.117 -0.202 0.000 1.119 259 I CA 0.793 61.974 61.300 -0.198 0.000 1.417 259 I CB -0.149 37.743 38.000 -0.179 0.000 1.078 259 I HN 0.073 nan 8.210 nan 0.000 0.421 260 S N 0.974 116.511 115.700 -0.272 0.000 2.370 260 S HA -0.131 4.347 4.470 0.012 0.000 0.226 260 S C 2.003 176.525 174.600 -0.129 0.000 1.033 260 S CA 1.303 59.411 58.200 -0.153 0.000 1.011 260 S CB -0.317 62.726 63.200 -0.261 0.000 0.852 260 S HN 0.314 nan 8.310 nan 0.000 0.457 261 L N 0.763 121.841 121.223 -0.242 0.000 2.017 261 L HA -0.098 4.250 4.340 0.012 0.000 0.208 261 L C 2.198 178.999 176.870 -0.115 0.000 1.073 261 L CA 1.204 55.885 54.840 -0.264 0.000 0.745 261 L CB -0.545 41.366 42.059 -0.247 0.000 0.894 261 L HN 0.288 nan 8.230 nan 0.000 0.432 262 I N -0.700 119.802 120.570 -0.114 0.000 2.226 262 I HA -0.284 3.893 4.170 0.012 0.000 0.245 262 I C 2.466 178.530 176.117 -0.088 0.000 1.100 262 I CA 1.558 62.807 61.300 -0.084 0.000 1.374 262 I CB -0.466 37.476 38.000 -0.096 0.000 1.057 262 I HN 0.271 nan 8.210 nan 0.000 0.413 263 T N -1.113 113.359 114.554 -0.136 0.000 2.770 263 T HA -0.126 4.231 4.350 0.012 0.000 0.263 263 T C 1.664 176.201 174.700 -0.272 0.000 1.039 263 T CA 1.231 63.182 62.100 -0.248 0.000 1.142 263 T CB -0.204 68.438 68.868 -0.378 0.000 0.868 263 T HN 0.370 nan 8.240 nan 0.000 0.435 264 H N -0.758 118.315 119.070 0.005 0.000 2.622 264 H HA 0.199 4.763 4.556 0.012 0.000 0.269 264 H C 0.790 176.309 175.328 0.319 0.000 0.977 264 H CA 0.617 56.733 56.048 0.113 0.000 1.179 264 H CB 0.492 30.315 29.762 0.100 0.000 1.458 264 H HN 0.365 nan 8.280 nan 0.000 0.531 265 H N -0.548 118.537 119.070 0.026 0.000 3.078 265 H HA 0.180 4.744 4.556 0.012 0.000 0.263 265 H C 0.666 175.978 175.328 -0.026 0.000 1.177 265 H CA -0.406 55.640 56.048 -0.002 0.000 1.128 265 H CB 0.715 30.468 29.762 -0.013 0.000 1.623 265 H HN -0.002 nan 8.280 nan 0.000 0.592 266 S N 0.239 115.979 115.700 0.067 0.000 3.521 266 S HA -0.178 4.300 4.470 0.012 0.000 0.328 266 S C 0.206 174.809 174.600 0.005 0.000 1.165 266 S CA 0.139 58.344 58.200 0.009 0.000 0.941 266 S CB -1.530 61.667 63.200 -0.005 0.000 0.951 266 S HN 0.139 nan 8.310 nan 0.000 0.539 267 L N 2.429 123.660 121.223 0.014 0.000 2.436 267 L HA 0.439 4.787 4.340 0.012 0.000 0.265 267 L C 1.505 178.358 176.870 -0.028 0.000 1.168 267 L CA 0.586 55.422 54.840 -0.005 0.000 0.815 267 L CB 0.245 42.298 42.059 -0.010 0.000 1.109 267 L HN 0.502 nan 8.230 nan 0.000 0.462 268 T N -0.534 114.002 114.554 -0.030 0.000 2.788 268 T HA 0.209 4.566 4.350 0.012 0.000 0.287 268 T C 1.162 175.834 174.700 -0.046 0.000 1.007 268 T CA -0.508 61.570 62.100 -0.037 0.000 1.005 268 T CB 0.504 69.353 68.868 -0.032 0.000 1.012 268 T HN 0.436 nan 8.240 nan 0.000 0.530 269 L N 0.492 121.685 121.223 -0.050 0.000 2.017 269 L HA 0.030 4.377 4.340 0.012 0.000 0.208 269 L C 2.571 179.408 176.870 -0.055 0.000 1.073 269 L CA 1.949 56.755 54.840 -0.058 0.000 0.745 269 L CB -1.315 40.710 42.059 -0.056 0.000 0.894 269 L HN 0.807 nan 8.230 nan 0.000 0.432 270 E N 0.127 120.300 120.200 -0.045 0.000 2.085 270 E HA -0.218 4.139 4.350 0.012 0.000 0.194 270 E C 2.146 178.723 176.600 -0.039 0.000 0.994 270 E CA 1.605 57.981 56.400 -0.040 0.000 0.801 270 E CB -0.144 29.537 29.700 -0.032 0.000 0.743 270 E HN 0.629 nan 8.360 nan 0.000 0.453 271 E N -0.300 119.878 120.200 -0.036 0.000 2.077 271 E HA -0.165 4.192 4.350 0.012 0.000 0.193 271 E C 2.004 178.577 176.600 -0.044 0.000 0.989 271 E CA 0.997 57.377 56.400 -0.033 0.000 0.800 271 E CB -0.172 29.513 29.700 -0.024 0.000 0.746 271 E HN 0.279 nan 8.360 nan 0.000 0.452 272 A N 1.334 124.119 122.820 -0.058 0.000 1.902 272 A HA -0.165 4.163 4.320 0.012 0.000 0.217 272 A C 2.195 179.727 177.584 -0.086 0.000 1.181 272 A CA 1.000 52.988 52.037 -0.082 0.000 0.623 272 A CB -0.607 18.334 19.000 -0.099 0.000 0.818 272 A HN 0.141 nan 8.150 nan 0.000 0.443 273 I N -0.228 120.297 120.570 -0.076 0.000 2.264 273 I HA -0.262 3.915 4.170 0.012 0.000 0.248 273 I C 2.645 178.727 176.117 -0.058 0.000 1.111 273 I CA 1.231 62.487 61.300 -0.074 0.000 1.382 273 I CB -0.620 37.340 38.000 -0.067 0.000 1.060 273 I HN 0.429 nan 8.210 nan 0.000 0.418 274 G N 0.252 109.025 108.800 -0.046 0.000 2.402 274 G HA2 -0.190 3.777 3.960 0.012 0.000 0.216 274 G HA3 -0.190 3.777 3.960 0.012 0.000 0.216 274 G C 1.543 176.422 174.900 -0.035 0.000 1.162 274 G CA 0.380 45.461 45.100 -0.031 0.000 0.777 274 G HN 0.303 nan 8.290 nan 0.000 0.539 275 E N 0.457 120.626 120.200 -0.051 0.000 2.072 275 E HA -0.061 4.296 4.350 0.012 0.000 0.191 275 E C 2.857 179.406 176.600 -0.086 0.000 0.985 275 E CA 0.675 57.037 56.400 -0.063 0.000 0.801 275 E CB -0.487 29.166 29.700 -0.078 0.000 0.750 275 E HN 0.329 nan 8.360 nan 0.000 0.452 276 V N 1.538 121.392 119.914 -0.101 0.000 2.358 276 V HA -0.213 3.914 4.120 0.012 0.000 0.246 276 V C 2.614 178.681 176.094 -0.045 0.000 1.047 276 V CA 1.779 64.012 62.300 -0.111 0.000 1.035 276 V CB -0.525 31.227 31.823 -0.119 0.000 0.658 276 V HN 0.182 nan 8.190 nan 0.000 0.452 277 R N 0.163 120.649 120.500 -0.023 0.000 2.081 277 R HA -0.191 4.156 4.340 0.012 0.000 0.235 277 R C 2.540 178.864 176.300 0.040 0.000 1.131 277 R CA 1.810 57.925 56.100 0.025 0.000 0.960 277 R CB -0.290 30.023 30.300 0.020 0.000 0.856 277 R HN 0.426 nan 8.270 nan 0.000 0.436 278 R N 0.534 121.043 120.500 0.014 0.000 2.083 278 R HA -0.194 4.154 4.340 0.012 0.000 0.237 278 R C 2.435 178.756 176.300 0.035 0.000 1.137 278 R CA 1.980 58.092 56.100 0.021 0.000 0.951 278 R CB -0.297 30.005 30.300 0.003 0.000 0.851 278 R HN 0.185 nan 8.270 nan 0.000 0.434 279 R N 0.123 120.628 120.500 0.009 0.000 2.073 279 R HA -0.110 4.237 4.340 0.012 0.000 0.234 279 R C 2.124 178.501 176.300 0.129 0.000 1.134 279 R CA 1.767 57.880 56.100 0.022 0.000 0.952 279 R CB -0.281 29.950 30.300 -0.114 0.000 0.850 279 R HN 0.152 nan 8.270 nan 0.000 0.433 280 V N 1.712 121.716 119.914 0.150 0.000 2.287 280 V HA -0.263 3.865 4.120 0.012 0.000 0.248 280 V C 2.068 178.306 176.094 0.240 0.000 1.053 280 V CA 2.259 64.706 62.300 0.246 0.000 1.027 280 V CB -0.502 31.457 31.823 0.227 0.000 0.646 280 V HN 0.470 nan 8.190 nan 0.000 0.447 281 E N -0.331 119.960 120.200 0.151 0.000 2.150 281 E HA -0.230 4.127 4.350 0.012 0.000 0.193 281 E C 2.173 178.838 176.600 0.108 0.000 0.985 281 E CA 1.210 57.674 56.400 0.106 0.000 0.814 281 E CB -0.148 29.591 29.700 0.065 0.000 0.752 281 E HN 0.699 nan 8.360 nan 0.000 0.466 282 E N 0.375 120.645 120.200 0.118 0.000 2.106 282 E HA -0.174 4.183 4.350 0.012 0.000 0.192 282 E C 2.160 178.860 176.600 0.166 0.000 0.984 282 E CA 0.840 57.310 56.400 0.118 0.000 0.806 282 E CB -0.199 29.563 29.700 0.103 0.000 0.750 282 E HN 0.220 nan 8.360 nan 0.000 0.458 283 C N 0.611 120.044 119.300 0.222 0.000 2.429 283 C HA -0.130 4.338 4.460 0.012 0.000 0.277 283 C C 2.507 177.685 174.990 0.314 0.000 1.262 283 C CA 0.623 59.817 59.018 0.292 0.000 1.733 283 C CB -0.849 27.102 27.740 0.351 0.000 2.010 283 C HN 0.359 nan 8.230 nan 0.000 0.483 284 I N 1.279 121.983 120.570 0.222 0.000 2.202 284 I HA -0.168 4.009 4.170 0.012 0.000 0.242 284 I C 2.767 178.947 176.117 0.105 0.000 1.091 284 I CA 2.175 63.507 61.300 0.052 0.000 1.368 284 I CB -0.724 37.187 38.000 -0.148 0.000 1.058 284 I HN 0.542 nan 8.210 nan 0.000 0.410 285 T N -2.012 112.601 114.554 0.099 0.000 2.857 285 T HA -0.191 4.166 4.350 0.012 0.000 0.266 285 T C 1.727 176.488 174.700 0.102 0.000 1.048 285 T CA 1.252 63.402 62.100 0.083 0.000 1.139 285 T CB -0.344 68.559 68.868 0.058 0.000 0.874 285 T HN 0.409 nan 8.240 nan 0.000 0.455 286 E N -0.151 120.133 120.200 0.140 0.000 2.072 286 E HA -0.085 4.273 4.350 0.012 0.000 0.191 286 E C 1.824 178.518 176.600 0.156 0.000 0.985 286 E CA 0.803 57.286 56.400 0.138 0.000 0.801 286 E CB -0.292 29.505 29.700 0.160 0.000 0.750 286 E HN 0.573 nan 8.360 nan 0.000 0.452 287 F N 1.373 121.382 119.950 0.098 0.000 2.095 287 F HA -0.207 4.327 4.527 0.011 0.000 0.298 287 F C 1.941 177.749 175.800 0.014 0.000 1.104 287 F CA 1.425 59.481 58.000 0.093 0.000 1.232 287 F CB -0.222 38.857 39.000 0.131 0.000 0.987 287 F HN 0.005 nan 8.300 nan 0.000 0.475 288 L N -0.210 121.058 121.223 0.075 0.000 2.081 288 L HA -0.285 4.063 4.340 0.012 0.000 0.212 288 L C 2.700 179.489 176.870 -0.134 0.000 1.080 288 L CA 1.292 56.094 54.840 -0.063 0.000 0.754 288 L CB -1.117 40.945 42.059 0.004 0.000 0.893 288 L HN 0.325 nan 8.230 nan 0.000 0.433 289 A N -1.120 121.654 122.820 -0.077 0.000 1.874 289 A HA -0.116 4.211 4.320 0.012 0.000 0.214 289 A C 2.276 179.804 177.584 -0.094 0.000 1.189 289 A CA 1.404 53.404 52.037 -0.062 0.000 0.615 289 A CB -0.673 18.319 19.000 -0.012 0.000 0.830 289 A HN 0.174 nan 8.150 nan 0.000 0.443 290 V N 0.204 120.046 119.914 -0.120 0.000 2.719 290 V HA -0.142 3.985 4.120 0.012 0.000 0.252 290 V C 2.310 178.284 176.094 -0.200 0.000 1.065 290 V CA 2.083 64.320 62.300 -0.104 0.000 1.086 290 V CB -0.238 31.569 31.823 -0.028 0.000 0.700 290 V HN 0.776 nan 8.190 nan 0.000 0.467 291 E N 0.226 120.158 120.200 -0.447 0.000 2.085 291 E HA -0.314 4.043 4.350 0.012 0.000 0.194 291 E C 2.370 178.840 176.600 -0.216 0.000 0.994 291 E CA 1.638 57.737 56.400 -0.501 0.000 0.801 291 E CB -0.197 28.999 29.700 -0.840 0.000 0.743 291 E HN 0.549 nan 8.360 nan 0.000 0.453 292 R N 0.221 120.619 120.500 -0.170 0.000 2.105 292 R HA -0.154 4.193 4.340 0.012 0.000 0.239 292 R C 1.745 178.029 176.300 -0.027 0.000 1.135 292 R CA 1.946 57.996 56.100 -0.085 0.000 0.967 292 R CB -0.004 30.253 30.300 -0.072 0.000 0.861 292 R HN 0.234 nan 8.270 nan 0.000 0.442 293 D N -0.045 120.348 120.400 -0.011 0.000 2.144 293 D HA -0.113 4.534 4.640 0.012 0.000 0.200 293 D C 1.671 178.032 176.300 0.101 0.000 0.978 293 D CA 1.396 55.428 54.000 0.053 0.000 0.833 293 D CB -0.187 40.654 40.800 0.068 0.000 0.961 293 D HN 0.360 nan 8.370 nan 0.000 0.470 294 A N 0.773 123.640 122.820 0.078 0.000 1.898 294 A HA -0.072 4.255 4.320 0.012 0.000 0.216 294 A C 2.366 180.034 177.584 0.140 0.000 1.181 294 A CA 0.724 52.854 52.037 0.156 0.000 0.620 294 A CB -0.686 18.382 19.000 0.113 0.000 0.819 294 A HN 0.181 nan 8.150 nan 0.000 0.442 295 L N -1.195 120.062 121.223 0.056 0.000 2.141 295 L HA -0.116 4.231 4.340 0.012 0.000 0.209 295 L C 2.741 179.631 176.870 0.033 0.000 1.094 295 L CA 1.395 56.254 54.840 0.032 0.000 0.763 295 L CB -0.434 41.624 42.059 -0.001 0.000 0.908 295 L HN 0.450 nan 8.230 nan 0.000 0.437 296 R N -0.091 120.443 120.500 0.056 0.000 2.075 296 R HA -0.212 4.135 4.340 0.012 0.000 0.232 296 R C 2.413 178.777 176.300 0.106 0.000 1.126 296 R CA 1.515 57.655 56.100 0.066 0.000 0.963 296 R CB -0.314 30.029 30.300 0.071 0.000 0.858 296 R HN 0.184 nan 8.270 nan 0.000 0.435 297 F N 1.438 121.354 119.950 -0.056 0.000 2.095 297 F HA -0.166 4.366 4.527 0.007 0.000 0.298 297 F C 2.066 177.815 175.800 -0.084 0.000 1.104 297 F CA 1.343 59.265 58.000 -0.131 0.000 1.232 297 F CB -0.964 37.810 39.000 -0.377 0.000 0.987 297 F HN 0.115 nan 8.300 nan 0.000 0.475 298 A N 0.428 123.112 122.820 -0.226 0.000 1.884 298 A HA -0.280 4.047 4.320 0.012 0.000 0.219 298 A C 2.051 179.519 177.584 -0.194 0.000 1.197 298 A CA 2.293 54.165 52.037 -0.275 0.000 0.637 298 A CB -1.259 17.680 19.000 -0.101 0.000 0.827 298 A HN 0.501 nan 8.150 nan 0.000 0.450 299 D N -0.368 119.977 120.400 -0.092 0.000 2.117 299 D HA -0.134 4.513 4.640 0.012 0.000 0.197 299 D C 1.886 178.152 176.300 -0.056 0.000 0.987 299 D CA 1.518 55.484 54.000 -0.057 0.000 0.829 299 D CB -0.521 40.268 40.800 -0.020 0.000 0.961 299 D HN 0.703 nan 8.370 nan 0.000 0.460 300 E N 0.261 120.437 120.200 -0.039 0.000 2.153 300 E HA -0.094 4.263 4.350 0.012 0.000 0.194 300 E C 2.266 178.837 176.600 -0.048 0.000 0.988 300 E CA 0.301 56.702 56.400 0.001 0.000 0.811 300 E CB -0.084 29.679 29.700 0.106 0.000 0.746 300 E HN 0.299 nan 8.360 nan 0.000 0.466 301 L N 0.653 121.772 121.223 -0.173 0.000 2.201 301 L HA -0.066 4.281 4.340 0.012 0.000 0.212 301 L C 1.471 178.280 176.870 -0.102 0.000 1.105 301 L CA 0.165 54.895 54.840 -0.182 0.000 0.775 301 L CB -0.274 41.582 42.059 -0.339 0.000 0.913 301 L HN 0.011 nan 8.230 nan 0.000 0.440 302 A N 1.211 123.979 122.820 -0.088 0.000 3.030 302 A HA 0.018 4.345 4.320 0.012 0.000 0.273 302 A C 0.572 178.136 177.584 -0.032 0.000 1.841 302 A CA -0.104 51.900 52.037 -0.055 0.000 1.479 302 A CB -0.719 18.252 19.000 -0.049 0.000 1.048 302 A HN 0.429 nan 8.150 nan 0.000 0.612 303 D N 0.408 120.793 120.400 -0.026 0.000 2.324 303 D HA 0.236 4.883 4.640 0.012 0.000 0.235 303 D C 1.118 177.414 176.300 -0.008 0.000 1.095 303 D CA 0.694 54.688 54.000 -0.010 0.000 0.871 303 D CB -0.196 40.602 40.800 -0.003 0.000 0.906 303 D HN 0.826 nan 8.370 nan 0.000 0.522 304 G N -0.148 108.644 108.800 -0.013 0.000 2.254 304 G HA2 -0.256 3.711 3.960 0.012 0.000 0.225 304 G HA3 -0.256 3.711 3.960 0.012 0.000 0.225 304 G C 0.554 175.448 174.900 -0.011 0.000 1.003 304 G CA 0.241 45.335 45.100 -0.010 0.000 0.622 304 G HN 0.792 nan 8.290 nan 0.000 0.507 305 T N -1.202 113.345 114.554 -0.012 0.000 2.874 305 T HA 0.634 4.991 4.350 0.012 0.000 0.281 305 T C 1.597 176.287 174.700 -0.016 0.000 0.994 305 T CA 0.277 62.370 62.100 -0.012 0.000 1.015 305 T CB 1.955 70.817 68.868 -0.010 0.000 1.028 305 T HN 0.573 nan 8.240 nan 0.000 0.523 306 V N 1.363 121.268 119.914 -0.015 0.000 2.343 306 V HA -0.120 4.007 4.120 0.012 0.000 0.247 306 V C 2.966 179.048 176.094 -0.021 0.000 1.051 306 V CA 2.236 64.526 62.300 -0.017 0.000 1.036 306 V CB -1.049 30.766 31.823 -0.015 0.000 0.654 306 V HN 0.935 nan 8.190 nan 0.000 0.451 307 R N 1.380 121.869 120.500 -0.019 0.000 2.081 307 R HA -0.064 4.284 4.340 0.012 0.000 0.235 307 R C 2.205 178.487 176.300 -0.030 0.000 1.131 307 R CA 1.976 58.063 56.100 -0.021 0.000 0.960 307 R CB -1.339 28.952 30.300 -0.016 0.000 0.856 307 R HN 0.417 nan 8.270 nan 0.000 0.436 308 G N 0.534 109.316 108.800 -0.030 0.000 2.422 308 G HA2 -0.314 3.654 3.960 0.012 0.000 0.218 308 G HA3 -0.314 3.654 3.960 0.012 0.000 0.218 308 G C 1.463 176.332 174.900 -0.052 0.000 1.146 308 G CA 0.913 45.988 45.100 -0.043 0.000 0.769 308 G HN 0.454 nan 8.290 nan 0.000 0.547 309 K N 0.566 120.942 120.400 -0.040 0.000 2.057 309 K HA -0.103 4.225 4.320 0.012 0.000 0.207 309 K C 2.324 178.899 176.600 -0.042 0.000 1.049 309 K CA 1.616 57.879 56.287 -0.040 0.000 0.931 309 K CB -0.212 32.270 32.500 -0.029 0.000 0.714 309 K HN 0.475 nan 8.250 nan 0.000 0.440 310 E N 0.714 120.891 120.200 -0.038 0.000 2.038 310 E HA -0.227 4.130 4.350 0.012 0.000 0.195 310 E C 2.074 178.646 176.600 -0.046 0.000 1.000 310 E CA 1.390 57.767 56.400 -0.037 0.000 0.803 310 E CB -0.171 29.510 29.700 -0.032 0.000 0.750 310 E HN 0.330 nan 8.360 nan 0.000 0.448 311 L N 0.731 121.919 121.223 -0.058 0.000 2.042 311 L HA -0.203 4.144 4.340 0.012 0.000 0.210 311 L C 2.912 179.716 176.870 -0.111 0.000 1.076 311 L CA 1.396 56.186 54.840 -0.082 0.000 0.749 311 L CB -0.593 41.407 42.059 -0.097 0.000 0.893 311 L HN 0.249 nan 8.230 nan 0.000 0.432 312 S N 0.053 115.683 115.700 -0.117 0.000 2.353 312 S HA -0.178 4.299 4.470 0.012 0.000 0.222 312 S C 2.035 176.589 174.600 -0.076 0.000 1.035 312 S CA 1.619 59.743 58.200 -0.127 0.000 1.025 312 S CB -0.566 62.572 63.200 -0.103 0.000 0.902 312 S HN 0.525 nan 8.310 nan 0.000 0.440 313 G N 0.701 109.472 108.800 -0.049 0.000 2.418 313 G HA2 -0.029 3.938 3.960 0.012 0.000 0.217 313 G HA3 -0.029 3.938 3.960 0.012 0.000 0.217 313 G C 1.713 176.610 174.900 -0.006 0.000 1.158 313 G CA 1.052 46.137 45.100 -0.025 0.000 0.771 313 G HN 0.740 nan 8.290 nan 0.000 0.545 314 A N 0.170 122.984 122.820 -0.011 0.000 1.877 314 A HA 0.038 4.365 4.320 0.012 0.000 0.216 314 A C 2.624 180.247 177.584 0.066 0.000 1.186 314 A CA 1.951 53.998 52.037 0.017 0.000 0.620 314 A CB -0.785 18.215 19.000 -0.000 0.000 0.822 314 A HN 0.268 nan 8.150 nan 0.000 0.443 315 V N 0.020 119.957 119.914 0.039 0.000 2.332 315 V HA -0.276 3.852 4.120 0.012 0.000 0.248 315 V C 2.664 178.847 176.094 0.147 0.000 1.055 315 V CA 2.372 64.749 62.300 0.129 0.000 1.038 315 V CB -0.826 30.995 31.823 -0.003 0.000 0.651 315 V HN 0.658 nan 8.190 nan 0.000 0.450 316 R N 0.067 120.603 120.500 0.061 0.000 2.083 316 R HA -0.190 4.157 4.340 0.012 0.000 0.237 316 R C 2.322 178.672 176.300 0.084 0.000 1.137 316 R CA 1.767 57.901 56.100 0.058 0.000 0.951 316 R CB -0.479 29.832 30.300 0.017 0.000 0.851 316 R HN 0.497 nan 8.270 nan 0.000 0.434 317 A N 1.151 124.019 122.820 0.080 0.000 1.877 317 A HA -0.199 4.128 4.320 0.012 0.000 0.216 317 A C 1.771 179.436 177.584 0.134 0.000 1.186 317 A CA 1.812 53.902 52.037 0.089 0.000 0.620 317 A CB -0.621 18.419 19.000 0.066 0.000 0.822 317 A HN 0.424 nan 8.150 nan 0.000 0.443 318 N N 0.139 118.946 118.700 0.178 0.000 2.142 318 N HA -0.107 4.641 4.740 0.012 0.000 0.186 318 N C 1.620 177.255 175.510 0.210 0.000 1.023 318 N CA 1.582 54.771 53.050 0.231 0.000 0.852 318 N CB -0.717 37.991 38.487 0.367 0.000 0.998 318 N HN 0.253 nan 8.380 nan 0.000 0.424 319 V N 0.735 120.767 119.914 0.198 0.000 2.343 319 V HA -0.133 3.994 4.120 0.012 0.000 0.247 319 V C 2.402 178.629 176.094 0.221 0.000 1.051 319 V CA 1.961 64.371 62.300 0.183 0.000 1.036 319 V CB -1.317 30.590 31.823 0.139 0.000 0.654 319 V HN 0.364 nan 8.190 nan 0.000 0.451 320 G N 0.284 109.186 108.800 0.169 0.000 2.442 320 G HA2 -0.275 3.692 3.960 0.012 0.000 0.219 320 G HA3 -0.275 3.692 3.960 0.012 0.000 0.219 320 G C 1.418 176.440 174.900 0.203 0.000 1.141 320 G CA 1.014 46.210 45.100 0.160 0.000 0.763 320 G HN 0.534 nan 8.290 nan 0.000 0.554 321 N N 0.193 119.016 118.700 0.205 0.000 2.300 321 N HA 0.035 4.783 4.740 0.012 0.000 0.179 321 N C 2.318 178.033 175.510 0.341 0.000 1.016 321 N CA 0.580 53.768 53.050 0.230 0.000 0.876 321 N CB -0.286 38.267 38.487 0.109 0.000 0.979 321 N HN 0.329 nan 8.380 nan 0.000 0.432 322 M N 0.383 120.181 119.600 0.329 0.000 2.108 322 M HA -0.155 4.332 4.480 0.012 0.000 0.261 322 M C 2.242 178.743 176.300 0.334 0.000 1.066 322 M CA 1.387 56.898 55.300 0.352 0.000 1.107 322 M CB -0.193 32.659 32.600 0.419 0.000 1.356 322 M HN 0.109 nan 8.290 nan 0.000 0.406 323 R N 0.601 121.341 120.500 0.399 0.000 2.062 323 R HA -0.119 4.228 4.340 0.012 0.000 0.229 323 R C 1.755 178.278 176.300 0.371 0.000 1.128 323 R CA 1.612 57.918 56.100 0.343 0.000 0.960 323 R CB -0.224 30.255 30.300 0.299 0.000 0.855 323 R HN 0.311 nan 8.270 nan 0.000 0.432 324 N N 0.543 119.425 118.700 0.303 0.000 2.192 324 N HA -0.254 4.493 4.740 0.012 0.000 0.188 324 N C 1.294 176.969 175.510 0.276 0.000 1.013 324 N CA 1.455 54.675 53.050 0.285 0.000 0.863 324 N CB -0.536 38.111 38.487 0.267 0.000 0.990 324 N HN 0.471 nan 8.380 nan 0.000 0.430 325 W N 0.392 121.616 121.300 -0.127 0.000 2.374 325 W HA -0.172 4.498 4.660 0.016 0.000 0.288 325 W C 1.305 177.625 176.519 -0.331 0.000 1.218 325 W CA 0.405 57.407 57.345 -0.572 0.000 1.245 325 W CB -0.189 28.666 29.460 -1.009 0.000 1.126 325 W HN -0.005 nan 8.180 nan 0.000 0.545 326 F N 1.115 120.909 119.950 -0.260 0.000 2.075 326 F HA -0.313 4.221 4.527 0.011 0.000 0.297 326 F C 2.963 178.534 175.800 -0.382 0.000 1.113 326 F CA 2.338 59.979 58.000 -0.598 0.000 1.218 326 F CB -0.996 37.346 39.000 -1.095 0.000 0.984 326 F HN -0.180 nan 8.300 nan 0.000 0.472 327 S N -1.677 114.060 115.700 0.061 0.000 2.406 327 S HA -0.159 4.318 4.470 0.012 0.000 0.228 327 S C 2.099 176.858 174.600 0.264 0.000 1.020 327 S CA 1.029 59.322 58.200 0.155 0.000 0.965 327 S CB -0.686 62.717 63.200 0.337 0.000 0.798 327 S HN 0.294 nan 8.310 nan 0.000 0.488 328 S N 1.061 116.876 115.700 0.192 0.000 2.356 328 S HA -0.060 4.417 4.470 0.012 0.000 0.223 328 S C 1.868 176.534 174.600 0.110 0.000 1.032 328 S CA 1.405 59.724 58.200 0.197 0.000 1.005 328 S CB -0.704 62.635 63.200 0.232 0.000 0.867 328 S HN 0.434 nan 8.310 nan 0.000 0.449 329 V N 0.877 120.713 119.914 -0.131 0.000 2.295 329 V HA -0.148 3.980 4.120 0.012 0.000 0.246 329 V C 2.065 178.269 176.094 0.183 0.000 1.049 329 V CA 2.237 64.453 62.300 -0.140 0.000 1.024 329 V CB -0.969 30.541 31.823 -0.521 0.000 0.648 329 V HN 0.669 nan 8.190 nan 0.000 0.447 330 Y N -0.341 119.901 120.300 -0.097 0.000 2.070 330 Y HA -0.277 4.280 4.550 0.012 0.000 0.280 330 Y C 2.210 178.042 175.900 -0.114 0.000 1.148 330 Y CA 1.830 59.764 58.100 -0.276 0.000 1.125 330 Y CB -0.501 37.559 38.460 -0.667 0.000 0.975 330 Y HN 0.278 nan 8.280 nan 0.000 0.492 331 W N -1.280 120.099 121.300 0.133 0.000 2.425 331 W HA -0.157 4.509 4.660 0.011 0.000 0.277 331 W C 2.272 178.830 176.519 0.065 0.000 1.231 331 W CA 0.782 58.153 57.345 0.043 0.000 1.248 331 W CB -0.706 28.800 29.460 0.077 0.000 1.117 331 W HN 0.132 nan 8.180 nan 0.000 0.568 332 F N 0.420 120.468 119.950 0.163 0.000 2.102 332 F HA -0.270 4.265 4.527 0.014 0.000 0.298 332 F C 2.657 178.414 175.800 -0.071 0.000 1.105 332 F CA 2.027 60.025 58.000 -0.004 0.000 1.239 332 F CB -0.770 38.171 39.000 -0.097 0.000 0.991 332 F HN -0.061 nan 8.300 nan 0.000 0.474 333 H N -1.446 117.664 119.070 0.065 0.000 2.387 333 H HA -0.138 4.425 4.556 0.012 0.000 0.299 333 H C 2.070 177.298 175.328 -0.167 0.000 1.090 333 H CA 1.893 57.902 56.048 -0.066 0.000 1.332 333 H CB -0.477 29.321 29.762 0.060 0.000 1.386 333 H HN 0.494 nan 8.280 nan 0.000 0.516 334 H N 0.177 119.186 119.070 -0.102 0.000 2.512 334 H HA 0.083 4.646 4.556 0.012 0.000 0.279 334 H C 0.478 175.769 175.328 -0.062 0.000 0.999 334 H CA 0.335 56.321 56.048 -0.104 0.000 1.283 334 H CB 0.911 30.582 29.762 -0.151 0.000 1.421 334 H HN 0.499 nan 8.280 nan 0.000 0.554 335 E N 0.000 120.205 120.200 0.009 0.000 2.725 335 E HA 0.000 4.357 4.350 0.012 0.000 0.291 335 E CA 0.000 56.353 56.400 -0.078 0.000 0.976 335 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440