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 2hoi_1_G 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 IVMNYIRNLD SETGAMVRLL 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 0.000 174.599 174.600 -0.001 0.000 1.055 20 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 20 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 21 D N 1.486 121.889 120.400 0.005 0.000 2.355 21 D HA 0.293 4.933 4.640 -0.000 0.000 0.206 21 D C 1.603 177.915 176.300 0.021 0.000 1.010 21 D CA 0.456 54.465 54.000 0.015 0.000 0.875 21 D CB 0.046 40.853 40.800 0.012 0.000 0.966 21 D HN 0.564 nan 8.370 nan 0.000 0.512 22 E N 0.359 120.569 120.200 0.016 0.000 2.150 22 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 22 E C 2.223 178.842 176.600 0.032 0.000 0.985 22 E CA 0.992 57.405 56.400 0.021 0.000 0.814 22 E CB 0.215 29.923 29.700 0.013 0.000 0.752 22 E HN 0.238 nan 8.360 nan 0.000 0.466 23 V N -0.802 119.129 119.914 0.027 0.000 2.548 23 V HA -0.119 4.001 4.120 -0.000 0.000 0.249 23 V C 2.222 178.364 176.094 0.080 0.000 1.055 23 V CA 1.526 63.856 62.300 0.049 0.000 1.065 23 V CB -0.433 31.401 31.823 0.017 0.000 0.681 23 V HN 0.059 nan 8.190 nan 0.000 0.462 24 R N 0.245 120.783 120.500 0.063 0.000 2.115 24 R HA -0.057 4.283 4.340 -0.000 0.000 0.226 24 R C 2.494 178.831 176.300 0.062 0.000 1.100 24 R CA 1.150 57.289 56.100 0.064 0.000 0.980 24 R CB -0.211 30.117 30.300 0.046 0.000 0.875 24 R HN 0.519 nan 8.270 nan 0.000 0.445 25 K N 0.514 120.948 120.400 0.056 0.000 2.062 25 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 25 K C 1.317 177.962 176.600 0.075 0.000 1.051 25 K CA 1.178 57.500 56.287 0.058 0.000 0.941 25 K CB -0.053 32.474 32.500 0.045 0.000 0.719 25 K HN 0.174 nan 8.250 nan 0.000 0.440 26 N N 1.397 120.144 118.700 0.079 0.000 2.120 26 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 26 N C 2.007 177.592 175.510 0.125 0.000 1.024 26 N CA 0.959 54.066 53.050 0.096 0.000 0.852 26 N CB -0.251 38.290 38.487 0.090 0.000 1.003 26 N HN 0.208 nan 8.380 nan 0.000 0.424 27 L N 0.341 121.638 121.223 0.125 0.000 2.141 27 L HA -0.015 4.325 4.340 -0.000 0.000 0.209 27 L C 2.310 179.284 176.870 0.173 0.000 1.094 27 L CA 0.766 55.694 54.840 0.147 0.000 0.763 27 L CB -0.244 41.882 42.059 0.111 0.000 0.908 27 L HN 0.133 nan 8.230 nan 0.000 0.437 28 M N -0.805 118.878 119.600 0.138 0.000 2.254 28 M HA -0.164 4.316 4.480 -0.000 0.000 0.265 28 M C 1.602 178.016 176.300 0.191 0.000 1.066 28 M CA 1.238 56.633 55.300 0.157 0.000 1.123 28 M CB -0.320 32.339 32.600 0.098 0.000 1.388 28 M HN 0.158 nan 8.290 nan 0.000 0.425 29 D N 0.285 120.776 120.400 0.151 0.000 2.144 29 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 29 D C 1.994 178.398 176.300 0.174 0.000 0.984 29 D CA 1.180 55.262 54.000 0.137 0.000 0.834 29 D CB -0.085 40.779 40.800 0.107 0.000 0.955 29 D HN 0.299 nan 8.370 nan 0.000 0.465 30 M N -0.516 119.224 119.600 0.234 0.000 2.117 30 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 30 M C 2.177 178.696 176.300 0.365 0.000 1.065 30 M CA 0.857 56.361 55.300 0.340 0.000 1.114 30 M CB -0.629 32.203 32.600 0.388 0.000 1.361 30 M HN 0.026 nan 8.290 nan 0.000 0.408 31 F N 0.804 120.842 119.950 0.147 0.000 2.128 31 F HA -0.189 4.338 4.527 -0.000 0.000 0.295 31 F C 2.670 178.483 175.800 0.022 0.000 1.100 31 F CA 1.653 59.676 58.000 0.038 0.000 1.260 31 F CB -0.359 38.638 39.000 -0.004 0.000 1.009 31 F HN 0.017 nan 8.300 nan 0.000 0.476 32 R N 0.231 120.770 120.500 0.065 0.000 2.103 32 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 32 R C 0.173 176.406 176.300 -0.111 0.000 1.142 32 R CA 2.044 58.119 56.100 -0.042 0.000 0.960 32 R CB -0.442 29.901 30.300 0.072 0.000 0.858 32 R HN 0.223 nan 8.270 nan 0.000 0.439 33 D N 0.081 120.462 120.400 -0.032 0.000 3.123 33 D HA 0.040 4.680 4.640 -0.000 0.000 0.305 33 D C 0.708 177.024 176.300 0.027 0.000 1.373 33 D CA -0.091 53.892 54.000 -0.029 0.000 0.889 33 D CB 0.533 41.324 40.800 -0.015 0.000 1.070 33 D HN 0.406 nan 8.370 nan 0.000 0.494 34 R N -0.095 120.393 120.500 -0.021 0.000 2.148 34 R HA -0.075 4.265 4.340 -0.000 0.000 0.227 34 R C 1.149 177.614 176.300 0.275 0.000 1.103 34 R CA 0.723 56.922 56.100 0.165 0.000 0.983 34 R CB -0.284 29.817 30.300 -0.331 0.000 0.874 34 R HN 0.148 nan 8.270 nan 0.000 0.451 35 Q N 0.657 120.488 119.800 0.051 0.000 2.541 35 Q HA 0.060 4.400 4.340 -0.000 0.000 0.215 35 Q C 1.821 177.821 176.000 0.000 0.000 0.977 35 Q CA 0.675 56.505 55.803 0.045 0.000 0.934 35 Q CB 0.169 28.894 28.738 -0.022 0.000 0.988 35 Q HN 0.531 nan 8.270 nan 0.000 0.521 36 A N 0.225 122.990 122.820 -0.092 0.000 2.015 36 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 36 A C 0.415 177.677 177.584 -0.537 0.000 1.163 36 A CA 0.866 52.674 52.037 -0.382 0.000 0.646 36 A CB 0.090 18.716 19.000 -0.623 0.000 0.806 36 A HN 0.229 nan 8.150 nan 0.000 0.448 37 F N -1.528 118.491 119.950 0.115 0.000 2.538 37 F HA 0.505 5.032 4.527 -0.000 0.000 0.325 37 F C 0.845 176.710 175.800 0.109 0.000 1.066 37 F CA -0.806 57.204 58.000 0.016 0.000 0.946 37 F CB 1.470 40.322 39.000 -0.246 0.000 1.199 37 F HN -0.088 nan 8.300 nan 0.000 0.473 38 S N 0.758 116.611 115.700 0.255 0.000 2.573 38 S HA -0.003 4.467 4.470 -0.000 0.000 0.277 38 S C 1.086 175.845 174.600 0.264 0.000 1.346 38 S CA -0.452 57.865 58.200 0.196 0.000 1.034 38 S CB 0.576 63.875 63.200 0.165 0.000 0.879 38 S HN 0.651 nan 8.310 nan 0.000 0.528 39 E N 2.502 122.802 120.200 0.167 0.000 2.347 39 E HA -0.092 4.258 4.350 -0.000 0.000 0.196 39 E C 1.474 178.150 176.600 0.127 0.000 1.008 39 E CA 1.026 57.538 56.400 0.185 0.000 0.852 39 E CB -0.293 29.420 29.700 0.021 0.000 0.783 39 E HN 0.814 nan 8.360 nan 0.000 0.505 40 H N -0.023 119.133 119.070 0.143 0.000 2.357 40 H HA -0.025 4.531 4.556 -0.000 0.000 0.301 40 H C 2.079 177.444 175.328 0.062 0.000 1.082 40 H CA 1.657 57.760 56.048 0.092 0.000 1.342 40 H CB 0.223 30.024 29.762 0.065 0.000 1.389 40 H HN 0.031 nan 8.280 nan 0.000 0.511 41 T N -0.187 114.456 114.554 0.149 0.000 2.746 41 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 41 T C 1.490 176.129 174.700 -0.101 0.000 1.039 41 T CA 1.362 63.435 62.100 -0.044 0.000 1.142 41 T CB -0.424 68.350 68.868 -0.157 0.000 0.866 41 T HN 0.452 nan 8.240 nan 0.000 0.444 42 W N 1.480 122.802 121.300 0.036 0.000 2.355 42 W HA -0.021 4.639 4.660 -0.000 0.000 0.309 42 W C 2.577 179.108 176.519 0.020 0.000 1.206 42 W CA 0.674 58.032 57.345 0.023 0.000 1.284 42 W CB -0.126 29.361 29.460 0.046 0.000 1.145 42 W HN 0.157 nan 8.180 nan 0.000 0.502 43 K N -0.804 119.763 120.400 0.277 0.000 2.063 43 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 43 K C 2.034 178.701 176.600 0.111 0.000 1.048 43 K CA 1.531 57.924 56.287 0.177 0.000 0.928 43 K CB -0.357 32.240 32.500 0.162 0.000 0.713 43 K HN 0.032 nan 8.250 nan 0.000 0.442 44 M N 0.517 120.162 119.600 0.076 0.000 2.200 44 M HA -0.094 4.386 4.480 -0.000 0.000 0.265 44 M C 2.093 178.373 176.300 -0.032 0.000 1.066 44 M CA 1.142 56.445 55.300 0.005 0.000 1.127 44 M CB -0.821 31.767 32.600 -0.021 0.000 1.379 44 M HN 0.209 nan 8.290 nan 0.000 0.420 45 L N 0.408 121.612 121.223 -0.031 0.000 2.046 45 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 45 L C 2.102 178.993 176.870 0.035 0.000 1.077 45 L CA 1.740 56.552 54.840 -0.047 0.000 0.747 45 L CB -0.753 41.230 42.059 -0.127 0.000 0.896 45 L HN 0.280 nan 8.230 nan 0.000 0.432 46 L N -0.835 120.447 121.223 0.099 0.000 2.056 46 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 46 L C 2.778 179.678 176.870 0.051 0.000 1.078 46 L CA 1.306 56.204 54.840 0.096 0.000 0.749 46 L CB -0.811 41.318 42.059 0.118 0.000 0.901 46 L HN 0.252 nan 8.230 nan 0.000 0.433 47 S N -0.194 115.529 115.700 0.038 0.000 2.359 47 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 47 S C 1.984 176.591 174.600 0.013 0.000 1.035 47 S CA 1.459 59.674 58.200 0.025 0.000 1.018 47 S CB -0.146 63.063 63.200 0.014 0.000 0.876 47 S HN 0.176 nan 8.310 nan 0.000 0.448 48 V N 0.691 120.567 119.914 -0.063 0.000 2.343 48 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 48 V C 2.596 178.755 176.094 0.108 0.000 1.051 48 V CA 1.743 63.985 62.300 -0.096 0.000 1.036 48 V CB -0.912 30.763 31.823 -0.246 0.000 0.654 48 V HN 0.647 nan 8.190 nan 0.000 0.451 49 C N -0.328 119.030 119.300 0.097 0.000 2.429 49 C HA -0.143 4.317 4.460 -0.000 0.000 0.277 49 C C 2.930 177.940 174.990 0.034 0.000 1.262 49 C CA 1.003 60.108 59.018 0.143 0.000 1.733 49 C CB -1.129 26.671 27.740 0.101 0.000 2.010 49 C HN 0.505 nan 8.230 nan 0.000 0.483 50 R N 0.382 120.889 120.500 0.012 0.000 2.073 50 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 50 R C 2.532 178.869 176.300 0.062 0.000 1.134 50 R CA 1.733 57.821 56.100 -0.020 0.000 0.952 50 R CB -0.676 29.626 30.300 0.004 0.000 0.850 50 R HN 0.564 nan 8.270 nan 0.000 0.433 51 S N 0.672 116.483 115.700 0.186 0.000 2.359 51 S HA -0.201 4.269 4.470 -0.000 0.000 0.224 51 S C 1.694 176.540 174.600 0.411 0.000 1.035 51 S CA 1.190 59.599 58.200 0.348 0.000 1.018 51 S CB -0.372 63.130 63.200 0.504 0.000 0.876 51 S HN 0.623 nan 8.310 nan 0.000 0.448 52 W N 1.890 123.246 121.300 0.093 0.000 2.358 52 W HA -0.096 4.564 4.660 -0.000 0.000 0.303 52 W C 2.257 178.787 176.519 0.018 0.000 1.208 52 W CA 1.286 58.525 57.345 -0.178 0.000 1.274 52 W CB -0.739 28.575 29.460 -0.244 0.000 1.138 52 W HN 0.469 nan 8.180 nan 0.000 0.515 53 A N 1.103 123.771 122.820 -0.253 0.000 1.930 53 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 53 A C 2.154 179.550 177.584 -0.313 0.000 1.175 53 A CA 2.302 54.032 52.037 -0.513 0.000 0.627 53 A CB -1.221 17.293 19.000 -0.810 0.000 0.815 53 A HN 0.348 nan 8.150 nan 0.000 0.443 54 A N -1.536 121.202 122.820 -0.137 0.000 1.898 54 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 54 A C 1.993 179.549 177.584 -0.047 0.000 1.181 54 A CA 1.417 53.412 52.037 -0.070 0.000 0.620 54 A CB -0.878 18.131 19.000 0.015 0.000 0.819 54 A HN 0.838 nan 8.150 nan 0.000 0.442 55 W N 0.007 121.213 121.300 -0.156 0.000 2.358 55 W HA -0.216 4.444 4.660 -0.000 0.000 0.303 55 W C 2.237 178.591 176.519 -0.276 0.000 1.208 55 W CA 1.808 59.041 57.345 -0.188 0.000 1.274 55 W CB -0.464 28.995 29.460 -0.003 0.000 1.138 55 W HN 0.345 nan 8.180 nan 0.000 0.515 56 C N 0.815 119.977 119.300 -0.231 0.000 2.446 56 C HA -0.149 4.311 4.460 -0.000 0.000 0.277 56 C C 2.841 177.622 174.990 -0.348 0.000 1.275 56 C CA 1.446 60.223 59.018 -0.402 0.000 1.727 56 C CB -1.153 26.304 27.740 -0.472 0.000 2.010 56 C HN 0.320 nan 8.230 nan 0.000 0.486 57 K N 0.851 121.088 120.400 -0.271 0.000 2.097 57 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 57 K C 1.976 178.437 176.600 -0.231 0.000 1.049 57 K CA 1.404 57.568 56.287 -0.205 0.000 0.933 57 K CB -0.582 31.815 32.500 -0.171 0.000 0.717 57 K HN 0.422 nan 8.250 nan 0.000 0.442 58 L N 1.905 122.954 121.223 -0.290 0.000 2.093 58 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 58 L C 1.358 177.998 176.870 -0.384 0.000 1.085 58 L CA 1.743 56.401 54.840 -0.304 0.000 0.755 58 L CB -0.429 41.445 42.059 -0.309 0.000 0.904 58 L HN 0.185 nan 8.230 nan 0.000 0.435 59 N N 0.332 118.680 118.700 -0.586 0.000 2.270 59 N HA -0.053 4.687 4.740 -0.000 0.000 0.198 59 N C -0.091 175.186 175.510 -0.389 0.000 1.117 59 N CA 0.454 53.139 53.050 -0.610 0.000 0.845 59 N CB -0.086 37.717 38.487 -1.141 0.000 0.980 59 N HN 0.362 nan 8.380 nan 0.000 0.486 60 N N 1.787 120.313 118.700 -0.290 0.000 2.726 60 N HA -0.160 4.580 4.740 -0.000 0.000 0.253 60 N C -1.383 174.046 175.510 -0.135 0.000 1.059 60 N CA 0.633 53.580 53.050 -0.171 0.000 0.701 60 N CB -0.684 37.729 38.487 -0.125 0.000 0.899 60 N HN 0.224 nan 8.380 nan 0.000 0.548 61 R N 0.486 120.897 120.500 -0.148 0.000 2.744 61 R HA 0.362 4.702 4.340 -0.000 0.000 0.279 61 R C -0.024 176.280 176.300 0.007 0.000 0.977 61 R CA -0.893 55.175 56.100 -0.053 0.000 0.906 61 R CB 0.921 31.200 30.300 -0.036 0.000 1.197 61 R HN 0.276 nan 8.270 nan 0.000 0.463 62 K N 2.494 122.941 120.400 0.079 0.000 2.339 62 K HA 0.081 4.401 4.320 -0.000 0.000 0.286 62 K C 0.950 177.688 176.600 0.231 0.000 1.050 62 K CA -0.313 56.052 56.287 0.131 0.000 0.956 62 K CB 0.557 33.109 32.500 0.087 0.000 0.990 62 K HN 0.687 nan 8.250 nan 0.000 0.475 63 W N 5.710 127.070 121.300 0.101 0.000 2.863 63 W HA 0.093 4.753 4.660 -0.000 0.000 0.258 63 W C -0.861 176.054 176.519 0.659 0.000 1.298 63 W CA -0.182 57.295 57.345 0.220 0.000 1.451 63 W CB -0.006 29.411 29.460 -0.073 0.000 1.107 63 W HN 0.395 nan 8.180 nan 0.000 0.641 64 F N 3.034 122.725 119.950 -0.433 0.000 2.689 64 F HA 0.427 4.954 4.527 -0.000 0.000 0.332 64 F C -2.463 173.158 175.800 -0.298 0.000 1.209 64 F CA -1.984 55.679 58.000 -0.562 0.000 1.028 64 F CB 1.021 39.208 39.000 -1.355 0.000 1.291 64 F HN -0.375 nan 8.300 nan 0.000 0.500 65 P HA 0.339 nan 4.420 nan 0.000 0.272 65 P C -1.204 176.178 177.300 0.136 0.000 1.230 65 P CA -0.428 62.428 63.100 -0.406 0.000 0.788 65 P CB 0.859 32.371 31.700 -0.315 0.000 0.949 66 A N 1.805 124.906 122.820 0.468 0.000 2.320 66 A HA 0.305 4.625 4.320 -0.000 0.000 0.287 66 A C 0.104 177.772 177.584 0.139 0.000 1.181 66 A CA -0.404 51.858 52.037 0.375 0.000 0.831 66 A CB -0.045 19.047 19.000 0.153 0.000 1.102 66 A HN 0.408 nan 8.150 nan 0.000 0.513 67 E N 3.238 123.562 120.200 0.206 0.000 2.266 67 E HA 0.234 4.584 4.350 -0.000 0.000 0.277 67 E C -1.761 174.903 176.600 0.107 0.000 1.018 67 E CA -2.187 54.285 56.400 0.119 0.000 0.840 67 E CB 0.730 30.508 29.700 0.130 0.000 1.082 67 E HN 0.327 nan 8.360 nan 0.000 0.395 68 P HA -0.233 nan 4.420 nan 0.000 0.217 68 P C 1.173 178.521 177.300 0.079 0.000 1.162 68 P CA 1.501 64.618 63.100 0.029 0.000 0.901 68 P CB 0.437 32.147 31.700 0.015 0.000 0.793 69 E N -0.746 119.517 120.200 0.105 0.000 2.110 69 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 69 E C 1.624 178.353 176.600 0.215 0.000 0.988 69 E CA 1.378 57.858 56.400 0.133 0.000 0.804 69 E CB -0.736 29.035 29.700 0.117 0.000 0.745 69 E HN 0.213 nan 8.360 nan 0.000 0.458 70 D N -0.781 119.791 120.400 0.287 0.000 2.149 70 D HA -0.092 4.548 4.640 -0.000 0.000 0.201 70 D C 2.000 178.607 176.300 0.510 0.000 0.972 70 D CA 0.797 55.087 54.000 0.482 0.000 0.835 70 D CB -0.205 40.919 40.800 0.540 0.000 0.966 70 D HN 0.097 nan 8.370 nan 0.000 0.476 71 V N 1.362 121.480 119.914 0.340 0.000 2.295 71 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 71 V C 2.609 178.780 176.094 0.128 0.000 1.049 71 V CA 1.657 64.041 62.300 0.139 0.000 1.024 71 V CB -0.499 31.269 31.823 -0.092 0.000 0.648 71 V HN 0.131 nan 8.190 nan 0.000 0.447 72 R N 0.311 120.876 120.500 0.109 0.000 2.094 72 R HA -0.233 4.107 4.340 -0.000 0.000 0.239 72 R C 2.069 178.422 176.300 0.089 0.000 1.137 72 R CA 2.420 58.567 56.100 0.077 0.000 0.943 72 R CB -0.524 29.821 30.300 0.075 0.000 0.850 72 R HN 0.494 nan 8.270 nan 0.000 0.433 73 D N -0.552 119.950 120.400 0.169 0.000 2.149 73 D HA -0.206 4.434 4.640 -0.000 0.000 0.198 73 D C 1.618 177.958 176.300 0.068 0.000 0.990 73 D CA 1.193 55.331 54.000 0.230 0.000 0.839 73 D CB -0.396 40.687 40.800 0.471 0.000 0.948 73 D HN 0.373 nan 8.370 nan 0.000 0.460 74 Y N 1.300 121.338 120.300 -0.436 0.000 2.242 74 Y HA -0.094 4.456 4.550 -0.000 0.000 0.291 74 Y C 2.103 177.845 175.900 -0.263 0.000 1.137 74 Y CA 1.069 58.668 58.100 -0.836 0.000 1.181 74 Y CB -0.300 37.706 38.460 -0.757 0.000 0.989 74 Y HN -0.093 nan 8.280 nan 0.000 0.527 75 L N -0.593 120.507 121.223 -0.206 0.000 2.056 75 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 75 L C 2.413 179.147 176.870 -0.227 0.000 1.078 75 L CA 1.059 55.746 54.840 -0.255 0.000 0.749 75 L CB -0.654 41.340 42.059 -0.108 0.000 0.901 75 L HN 0.253 nan 8.230 nan 0.000 0.433 76 L N -1.111 120.051 121.223 -0.101 0.000 2.131 76 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 76 L C 2.699 179.546 176.870 -0.038 0.000 1.092 76 L CA 1.275 56.087 54.840 -0.045 0.000 0.759 76 L CB -0.637 41.443 42.059 0.035 0.000 0.903 76 L HN 0.299 nan 8.230 nan 0.000 0.435 77 Y N 0.777 120.979 120.300 -0.163 0.000 2.163 77 Y HA -0.206 4.343 4.550 -0.000 0.000 0.288 77 Y C 2.249 178.014 175.900 -0.225 0.000 1.136 77 Y CA 1.354 59.373 58.100 -0.134 0.000 1.147 77 Y CB -0.456 37.941 38.460 -0.104 0.000 0.987 77 Y HN -0.023 nan 8.280 nan 0.000 0.509 78 L N 0.500 121.199 121.223 -0.874 0.000 2.083 78 L HA -0.245 4.095 4.340 -0.000 0.000 0.209 78 L C 2.777 179.336 176.870 -0.519 0.000 1.083 78 L CA 1.905 56.202 54.840 -0.906 0.000 0.752 78 L CB -0.712 40.835 42.059 -0.854 0.000 0.899 78 L HN 0.384 nan 8.230 nan 0.000 0.433 79 Q N 0.266 119.856 119.800 -0.349 0.000 2.046 79 Q HA -0.209 4.131 4.340 -0.000 0.000 0.200 79 Q C 2.301 178.198 176.000 -0.171 0.000 0.975 79 Q CA 1.754 57.428 55.803 -0.216 0.000 0.836 79 Q CB -0.056 28.595 28.738 -0.145 0.000 0.896 79 Q HN 0.508 nan 8.270 nan 0.000 0.428 80 A N 0.986 123.720 122.820 -0.143 0.000 2.019 80 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 80 A C 2.029 179.555 177.584 -0.096 0.000 1.164 80 A CA 1.437 53.430 52.037 -0.073 0.000 0.644 80 A CB -0.535 18.470 19.000 0.007 0.000 0.805 80 A HN 0.410 nan 8.150 nan 0.000 0.449 81 R N -0.939 119.436 120.500 -0.208 0.000 2.189 81 R HA 0.068 4.408 4.340 -0.000 0.000 0.223 81 R C 1.247 177.457 176.300 -0.150 0.000 1.092 81 R CA 1.218 57.196 56.100 -0.203 0.000 0.989 81 R CB -0.239 29.818 30.300 -0.405 0.000 0.876 81 R HN 0.761 nan 8.270 nan 0.000 0.457 82 G N -0.186 108.519 108.800 -0.158 0.000 2.148 82 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.203 82 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.203 82 G C -0.139 174.684 174.900 -0.127 0.000 0.993 82 G CA -0.064 44.967 45.100 -0.116 0.000 0.661 82 G HN 0.161 nan 8.290 nan 0.000 0.518 83 L N 0.915 122.030 121.223 -0.179 0.000 2.439 83 L HA 0.583 4.923 4.340 -0.000 0.000 0.269 83 L C 1.428 178.216 176.870 -0.138 0.000 1.179 83 L CA -0.116 54.621 54.840 -0.172 0.000 0.828 83 L CB 0.767 42.672 42.059 -0.257 0.000 1.106 83 L HN 0.372 nan 8.230 nan 0.000 0.467 84 A N 2.612 125.372 122.820 -0.101 0.000 2.448 84 A HA 0.195 4.515 4.320 -0.000 0.000 0.239 84 A C 1.267 178.800 177.584 -0.085 0.000 1.080 84 A CA -0.438 51.553 52.037 -0.076 0.000 0.779 84 A CB 0.454 19.425 19.000 -0.049 0.000 1.026 84 A HN 0.612 nan 8.150 nan 0.000 0.499 85 V N 1.925 121.797 119.914 -0.068 0.000 2.332 85 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 85 V C 2.512 178.575 176.094 -0.052 0.000 1.055 85 V CA 2.441 64.702 62.300 -0.065 0.000 1.038 85 V CB -0.825 30.968 31.823 -0.051 0.000 0.651 85 V HN 0.940 nan 8.190 nan 0.000 0.450 86 K N -0.348 120.030 120.400 -0.037 0.000 2.057 86 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 86 K C 2.269 178.865 176.600 -0.007 0.000 1.049 86 K CA 1.871 58.146 56.287 -0.020 0.000 0.931 86 K CB -0.434 32.058 32.500 -0.012 0.000 0.714 86 K HN 0.518 nan 8.250 nan 0.000 0.440 87 T N 1.873 116.418 114.554 -0.015 0.000 2.684 87 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 87 T C 1.932 176.640 174.700 0.013 0.000 1.036 87 T CA 1.276 63.386 62.100 0.016 0.000 1.148 87 T CB -0.190 68.659 68.868 -0.033 0.000 0.863 87 T HN 0.158 nan 8.240 nan 0.000 0.436 88 I N 0.797 121.308 120.570 -0.098 0.000 2.226 88 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 88 I C 2.831 178.931 176.117 -0.028 0.000 1.100 88 I CA 1.334 62.550 61.300 -0.141 0.000 1.374 88 I CB -0.419 37.475 38.000 -0.177 0.000 1.057 88 I HN 0.266 nan 8.210 nan 0.000 0.413 89 Q N 0.172 119.962 119.800 -0.017 0.000 2.084 89 Q HA -0.307 4.033 4.340 -0.000 0.000 0.202 89 Q C 2.204 178.218 176.000 0.024 0.000 0.978 89 Q CA 1.941 57.742 55.803 -0.004 0.000 0.844 89 Q CB -0.144 28.585 28.738 -0.015 0.000 0.898 89 Q HN 0.379 nan 8.270 nan 0.000 0.426 90 Q N 0.033 119.863 119.800 0.051 0.000 2.077 90 Q HA -0.233 4.107 4.340 -0.000 0.000 0.206 90 Q C 1.623 177.662 176.000 0.065 0.000 0.989 90 Q CA 1.876 57.710 55.803 0.051 0.000 0.853 90 Q CB -0.292 28.485 28.738 0.066 0.000 0.907 90 Q HN 0.558 nan 8.270 nan 0.000 0.418 91 H N -0.315 118.751 119.070 -0.007 0.000 2.319 91 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 91 H C 2.150 177.477 175.328 -0.003 0.000 1.092 91 H CA 1.474 57.543 56.048 0.035 0.000 1.302 91 H CB -0.095 29.728 29.762 0.101 0.000 1.373 91 H HN 0.303 nan 8.280 nan 0.000 0.497 92 L N 0.327 121.612 121.223 0.104 0.000 2.012 92 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 92 L C 2.736 179.581 176.870 -0.043 0.000 1.073 92 L CA 1.462 56.300 54.840 -0.003 0.000 0.748 92 L CB -0.727 41.320 42.059 -0.020 0.000 0.891 92 L HN 0.311 nan 8.230 nan 0.000 0.431 93 G N -1.255 107.526 108.800 -0.032 0.000 2.440 93 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 93 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 93 G C 1.388 176.241 174.900 -0.078 0.000 1.154 93 G CA 0.315 45.382 45.100 -0.054 0.000 0.767 93 G HN 0.367 nan 8.290 nan 0.000 0.552 94 Q N -0.372 119.378 119.800 -0.084 0.000 2.084 94 Q HA -0.015 4.325 4.340 -0.000 0.000 0.202 94 Q C 2.693 178.645 176.000 -0.079 0.000 0.978 94 Q CA 0.703 56.439 55.803 -0.112 0.000 0.844 94 Q CB -0.478 28.188 28.738 -0.120 0.000 0.898 94 Q HN 0.385 nan 8.270 nan 0.000 0.426 95 L N 1.480 122.659 121.223 -0.074 0.000 2.093 95 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 95 L C 1.872 178.772 176.870 0.050 0.000 1.085 95 L CA 1.387 56.200 54.840 -0.046 0.000 0.755 95 L CB -0.997 40.911 42.059 -0.251 0.000 0.904 95 L HN 0.178 nan 8.230 nan 0.000 0.435 96 N N -0.985 117.688 118.700 -0.046 0.000 2.084 96 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 96 N C 1.880 177.399 175.510 0.015 0.000 1.030 96 N CA 1.361 54.392 53.050 -0.031 0.000 0.849 96 N CB -0.305 38.149 38.487 -0.056 0.000 1.012 96 N HN 0.318 nan 8.380 nan 0.000 0.423 97 M N 0.189 119.765 119.600 -0.040 0.000 2.065 97 M HA -0.163 4.317 4.480 -0.000 0.000 0.259 97 M C 1.999 178.269 176.300 -0.050 0.000 1.069 97 M CA 1.378 56.624 55.300 -0.090 0.000 1.110 97 M CB -0.245 32.221 32.600 -0.224 0.000 1.328 97 M HN 0.109 nan 8.290 nan 0.000 0.405 98 L N 0.192 121.394 121.223 -0.036 0.000 2.043 98 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 98 L C 2.047 178.939 176.870 0.037 0.000 1.075 98 L CA 2.194 57.017 54.840 -0.030 0.000 0.752 98 L CB -0.933 41.096 42.059 -0.051 0.000 0.891 98 L HN 0.378 nan 8.230 nan 0.000 0.432 99 H N -1.328 117.786 119.070 0.074 0.000 2.333 99 H HA -0.074 4.482 4.556 -0.000 0.000 0.302 99 H C 2.352 177.711 175.328 0.052 0.000 1.075 99 H CA 1.787 57.895 56.048 0.100 0.000 1.348 99 H CB -0.108 29.675 29.762 0.034 0.000 1.393 99 H HN 0.274 nan 8.280 nan 0.000 0.509 100 R N 0.747 121.332 120.500 0.143 0.000 2.083 100 R HA -0.098 4.242 4.340 -0.000 0.000 0.237 100 R C 1.937 178.283 176.300 0.077 0.000 1.137 100 R CA 1.237 57.386 56.100 0.082 0.000 0.951 100 R CB 0.130 30.461 30.300 0.052 0.000 0.851 100 R HN 0.082 nan 8.270 nan 0.000 0.434 101 R N 0.152 120.697 120.500 0.075 0.000 2.120 101 R HA 0.005 4.345 4.340 -0.000 0.000 0.234 101 R C 2.157 178.516 176.300 0.098 0.000 1.123 101 R CA 1.376 57.531 56.100 0.092 0.000 0.975 101 R CB -0.488 29.869 30.300 0.095 0.000 0.866 101 R HN 0.245 nan 8.270 nan 0.000 0.446 102 S N -0.595 115.166 115.700 0.102 0.000 2.515 102 S HA 0.053 4.523 4.470 -0.000 0.000 0.231 102 S C 1.196 175.838 174.600 0.071 0.000 0.987 102 S CA 0.820 59.089 58.200 0.115 0.000 0.936 102 S CB 0.189 63.505 63.200 0.194 0.000 0.766 102 S HN 0.632 nan 8.310 nan 0.000 0.528 103 G N 1.008 109.845 108.800 0.063 0.000 2.147 103 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 103 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 103 G C -0.130 174.784 174.900 0.024 0.000 1.005 103 G CA 0.026 45.151 45.100 0.041 0.000 0.713 103 G HN 0.436 nan 8.290 nan 0.000 0.515 104 L N 0.967 122.211 121.223 0.036 0.000 2.334 104 L HA 0.572 4.912 4.340 -0.000 0.000 0.272 104 L C -1.562 175.346 176.870 0.063 0.000 1.020 104 L CA -2.579 52.277 54.840 0.026 0.000 0.812 104 L CB 1.601 43.655 42.059 -0.007 0.000 1.264 104 L HN -0.085 nan 8.230 nan 0.000 0.439 105 P HA 0.109 nan 4.420 nan 0.000 0.268 105 P C -0.970 176.313 177.300 -0.028 0.000 1.205 105 P CA -0.240 62.861 63.100 0.002 0.000 0.771 105 P CB 0.541 32.230 31.700 -0.018 0.000 0.858 106 R N 4.069 124.540 120.500 -0.049 0.000 2.490 106 R HA 0.147 4.487 4.340 -0.000 0.000 0.280 106 R C -1.235 174.954 176.300 -0.184 0.000 1.077 106 R CA -1.209 54.819 56.100 -0.120 0.000 1.065 106 R CB -0.279 29.980 30.300 -0.068 0.000 1.003 106 R HN 0.372 nan 8.270 nan 0.000 0.470 107 P HA -0.179 nan 4.420 nan 0.000 0.216 107 P C 0.791 178.009 177.300 -0.137 0.000 1.153 107 P CA 1.367 64.323 63.100 -0.241 0.000 0.858 107 P CB 0.239 31.747 31.700 -0.319 0.000 0.789 108 S N -0.682 114.947 115.700 -0.118 0.000 2.419 108 S HA -0.140 4.330 4.470 -0.000 0.000 0.235 108 S C 1.209 175.775 174.600 -0.057 0.000 1.019 108 S CA 1.270 59.424 58.200 -0.076 0.000 0.982 108 S CB -1.000 62.162 63.200 -0.064 0.000 0.789 108 S HN 0.248 nan 8.310 nan 0.000 0.490 109 D N 1.609 121.975 120.400 -0.058 0.000 2.363 109 D HA 0.040 4.680 4.640 -0.000 0.000 0.226 109 D C 0.820 177.099 176.300 -0.035 0.000 1.020 109 D CA 0.159 54.134 54.000 -0.041 0.000 0.892 109 D CB -0.113 40.665 40.800 -0.036 0.000 0.900 109 D HN 0.451 nan 8.370 nan 0.000 0.531 110 S N -0.257 115.419 115.700 -0.040 0.000 2.646 110 S HA 0.180 4.650 4.470 -0.000 0.000 0.276 110 S C 1.052 175.640 174.600 -0.020 0.000 1.222 110 S CA -0.765 57.418 58.200 -0.028 0.000 1.014 110 S CB 2.293 65.475 63.200 -0.029 0.000 0.991 110 S HN -0.174 nan 8.310 nan 0.000 0.533 111 N N 1.794 120.487 118.700 -0.011 0.000 2.043 111 N HA -0.114 4.626 4.740 -0.000 0.000 0.193 111 N C 1.923 177.430 175.510 -0.004 0.000 1.037 111 N CA 2.115 55.161 53.050 -0.007 0.000 0.851 111 N CB -0.911 37.575 38.487 -0.002 0.000 1.027 111 N HN 0.823 nan 8.380 nan 0.000 0.422 112 A N -0.193 122.628 122.820 0.002 0.000 1.940 112 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 112 A C 2.404 179.989 177.584 0.003 0.000 1.176 112 A CA 1.801 53.843 52.037 0.010 0.000 0.631 112 A CB -0.784 18.231 19.000 0.024 0.000 0.814 112 A HN 0.199 nan 8.150 nan 0.000 0.446 113 V N -0.398 119.511 119.914 -0.009 0.000 2.488 113 V HA -0.147 3.973 4.120 -0.000 0.000 0.246 113 V C 2.693 178.772 176.094 -0.024 0.000 1.046 113 V CA 1.988 64.275 62.300 -0.020 0.000 1.053 113 V CB -0.703 31.096 31.823 -0.041 0.000 0.679 113 V HN 0.542 nan 8.190 nan 0.000 0.458 114 S N 0.597 116.284 115.700 -0.023 0.000 2.370 114 S HA -0.139 4.331 4.470 -0.000 0.000 0.226 114 S C 1.923 176.513 174.600 -0.018 0.000 1.033 114 S CA 1.567 59.754 58.200 -0.022 0.000 1.011 114 S CB -0.368 62.821 63.200 -0.019 0.000 0.852 114 S HN 0.464 nan 8.310 nan 0.000 0.457 115 L N 1.449 122.665 121.223 -0.012 0.000 2.109 115 L HA -0.068 4.272 4.340 -0.000 0.000 0.207 115 L C 2.480 179.344 176.870 -0.011 0.000 1.086 115 L CA 0.834 55.668 54.840 -0.009 0.000 0.760 115 L CB -0.832 41.226 42.059 -0.003 0.000 0.910 115 L HN 0.286 nan 8.230 nan 0.000 0.437 116 V N -4.058 115.850 119.914 -0.010 0.000 2.427 116 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 116 V C 2.566 178.644 176.094 -0.026 0.000 1.051 116 V CA 1.018 63.309 62.300 -0.015 0.000 1.048 116 V CB -0.661 31.155 31.823 -0.012 0.000 0.666 116 V HN 0.274 nan 8.190 nan 0.000 0.456 117 M N 0.586 120.168 119.600 -0.030 0.000 2.080 117 M HA -0.111 4.369 4.480 -0.000 0.000 0.260 117 M C 2.444 178.725 176.300 -0.032 0.000 1.068 117 M CA 1.836 57.114 55.300 -0.036 0.000 1.109 117 M CB -1.245 31.334 32.600 -0.035 0.000 1.342 117 M HN 0.364 nan 8.290 nan 0.000 0.405 118 R N -0.780 119.705 120.500 -0.026 0.000 2.083 118 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 118 R C 2.395 178.682 176.300 -0.023 0.000 1.137 118 R CA 1.627 57.714 56.100 -0.023 0.000 0.951 118 R CB -0.452 29.837 30.300 -0.018 0.000 0.851 118 R HN 0.374 nan 8.270 nan 0.000 0.434 119 R N 1.088 121.576 120.500 -0.021 0.000 2.073 119 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 119 R C 2.207 178.491 176.300 -0.027 0.000 1.134 119 R CA 1.590 57.678 56.100 -0.020 0.000 0.952 119 R CB -0.282 30.010 30.300 -0.015 0.000 0.850 119 R HN 0.180 nan 8.270 nan 0.000 0.433 120 I N 0.311 120.860 120.570 -0.035 0.000 2.179 120 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 120 I C 2.860 178.950 176.117 -0.045 0.000 1.088 120 I CA 1.352 62.624 61.300 -0.046 0.000 1.357 120 I CB -0.343 37.619 38.000 -0.063 0.000 1.051 120 I HN 0.262 nan 8.210 nan 0.000 0.409 121 R N 1.176 121.651 120.500 -0.041 0.000 2.091 121 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 121 R C 2.348 178.629 176.300 -0.032 0.000 1.136 121 R CA 1.650 57.727 56.100 -0.037 0.000 0.959 121 R CB -0.076 30.204 30.300 -0.034 0.000 0.856 121 R HN 0.210 nan 8.270 nan 0.000 0.437 122 K N 0.120 120.504 120.400 -0.028 0.000 2.057 122 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 122 K C 1.925 178.511 176.600 -0.024 0.000 1.050 122 K CA 1.732 58.005 56.287 -0.023 0.000 0.935 122 K CB 0.079 32.567 32.500 -0.020 0.000 0.715 122 K HN 0.285 nan 8.250 nan 0.000 0.439 123 E N 0.209 120.394 120.200 -0.025 0.000 2.047 123 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 123 E C 1.804 178.387 176.600 -0.028 0.000 0.987 123 E CA 1.166 57.551 56.400 -0.025 0.000 0.799 123 E CB -0.029 29.655 29.700 -0.026 0.000 0.752 123 E HN 0.252 nan 8.360 nan 0.000 0.449 124 N N 0.266 118.945 118.700 -0.035 0.000 2.142 124 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 124 N C 1.834 177.325 175.510 -0.031 0.000 1.023 124 N CA 0.696 53.723 53.050 -0.038 0.000 0.852 124 N CB -0.362 38.096 38.487 -0.047 0.000 0.998 124 N HN -0.048 nan 8.380 nan 0.000 0.424 125 V N 1.511 121.408 119.914 -0.029 0.000 2.255 125 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 125 V C 1.625 177.706 176.094 -0.022 0.000 1.051 125 V CA 1.747 64.032 62.300 -0.025 0.000 1.018 125 V CB -0.462 31.346 31.823 -0.024 0.000 0.641 125 V HN 0.296 nan 8.190 nan 0.000 0.445 126 D N 0.282 120.669 120.400 -0.021 0.000 2.144 126 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 126 D C 2.032 178.321 176.300 -0.017 0.000 0.984 126 D CA 1.574 55.563 54.000 -0.018 0.000 0.834 126 D CB -0.187 40.603 40.800 -0.016 0.000 0.955 126 D HN 0.468 nan 8.370 nan 0.000 0.465 127 A N -0.199 122.610 122.820 -0.020 0.000 2.239 127 A HA 0.295 4.615 4.320 -0.000 0.000 0.209 127 A C 1.733 179.305 177.584 -0.019 0.000 1.171 127 A CA 1.303 53.328 52.037 -0.020 0.000 0.768 127 A CB -0.263 18.723 19.000 -0.023 0.000 0.790 127 A HN 0.290 nan 8.150 nan 0.000 0.478 128 G N -0.864 107.925 108.800 -0.019 0.000 2.144 128 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 128 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 128 G C -0.029 174.861 174.900 -0.018 0.000 0.988 128 G CA 0.256 45.346 45.100 -0.017 0.000 0.659 128 G HN 0.747 nan 8.290 nan 0.000 0.522 129 E N 0.750 120.937 120.200 -0.022 0.000 2.415 129 E HA 0.339 4.689 4.350 -0.000 0.000 0.263 129 E C 0.214 176.803 176.600 -0.018 0.000 0.995 129 E CA -0.042 56.344 56.400 -0.023 0.000 0.915 129 E CB 0.303 29.984 29.700 -0.031 0.000 0.951 129 E HN 0.223 nan 8.360 nan 0.000 0.449 130 R N 2.269 122.762 120.500 -0.011 0.000 2.561 130 R HA 0.382 4.722 4.340 -0.000 0.000 0.297 130 R C -1.001 175.302 176.300 0.006 0.000 0.969 130 R CA -0.808 55.289 56.100 -0.005 0.000 0.879 130 R CB 1.959 32.259 30.300 0.000 0.000 1.178 130 R HN 0.560 nan 8.270 nan 0.000 0.445 131 A N 4.226 127.049 122.820 0.004 0.000 2.451 131 A HA 0.251 4.571 4.320 -0.000 0.000 0.266 131 A C 0.231 177.839 177.584 0.040 0.000 1.119 131 A CA -0.171 51.877 52.037 0.018 0.000 0.786 131 A CB 0.231 19.232 19.000 0.002 0.000 1.061 131 A HN 0.434 nan 8.150 nan 0.000 0.503 132 K N 1.646 122.102 120.400 0.092 0.000 2.098 132 K HA 0.457 4.777 4.320 -0.000 0.000 0.244 132 K C 0.018 176.667 176.600 0.082 0.000 1.014 132 K CA -0.327 56.047 56.287 0.145 0.000 0.917 132 K CB 0.861 33.551 32.500 0.317 0.000 1.072 132 K HN 0.942 nan 8.250 nan 0.000 0.477 133 Q N -1.494 118.223 119.800 -0.138 0.000 2.462 133 Q HA 0.594 4.934 4.340 -0.000 0.000 0.285 133 Q C -1.323 174.051 176.000 -1.042 0.000 1.035 133 Q CA -1.082 54.456 55.803 -0.442 0.000 0.799 133 Q CB 1.507 30.211 28.738 -0.056 0.000 1.452 133 Q HN 0.533 nan 8.270 nan 0.000 0.404 134 A N 1.714 123.824 122.820 -1.182 0.000 2.567 134 A HA 0.192 4.512 4.320 -0.000 0.000 0.240 134 A C -0.067 177.302 177.584 -0.359 0.000 1.053 134 A CA -0.306 51.192 52.037 -0.899 0.000 0.755 134 A CB -0.136 18.631 19.000 -0.388 0.000 0.978 134 A HN 0.651 nan 8.150 nan 0.000 0.507 135 L N 3.024 124.169 121.223 -0.131 0.000 2.559 135 L HA 0.335 4.675 4.340 -0.000 0.000 0.274 135 L C 0.909 177.907 176.870 0.214 0.000 1.205 135 L CA 0.828 55.697 54.840 0.048 0.000 0.907 135 L CB -0.034 42.049 42.059 0.041 0.000 1.153 135 L HN 0.851 nan 8.230 nan 0.000 0.490 136 A N 5.520 128.444 122.820 0.174 0.000 2.477 136 A HA 0.184 4.504 4.320 -0.000 0.000 0.246 136 A C -0.497 177.307 177.584 0.367 0.000 1.078 136 A CA -0.130 52.011 52.037 0.173 0.000 0.770 136 A CB -0.362 18.691 19.000 0.087 0.000 1.011 136 A HN 0.676 nan 8.150 nan 0.000 0.494 137 F N 2.699 122.617 119.950 -0.054 0.000 2.293 137 F HA 0.417 4.944 4.527 -0.000 0.000 0.370 137 F C 0.192 175.921 175.800 -0.118 0.000 1.090 137 F CA -0.336 57.464 58.000 -0.333 0.000 1.133 137 F CB 0.595 39.183 39.000 -0.687 0.000 1.360 137 F HN 0.745 nan 8.300 nan 0.000 0.489 138 E N 3.656 123.610 120.200 -0.410 0.000 2.284 138 E HA 0.309 4.659 4.350 -0.000 0.000 0.255 138 E C 0.786 177.041 176.600 -0.575 0.000 1.052 138 E CA -0.932 55.311 56.400 -0.262 0.000 0.904 138 E CB 1.300 30.967 29.700 -0.055 0.000 1.217 138 E HN 0.641 nan 8.360 nan 0.000 0.438 139 R N 0.347 120.627 120.500 -0.366 0.000 2.096 139 R HA -0.191 4.149 4.340 -0.000 0.000 0.240 139 R C 2.090 178.241 176.300 -0.249 0.000 1.139 139 R CA 2.733 58.612 56.100 -0.368 0.000 0.952 139 R CB -0.714 29.541 30.300 -0.075 0.000 0.854 139 R HN 0.747 nan 8.270 nan 0.000 0.436 140 T N -0.991 113.469 114.554 -0.157 0.000 2.720 140 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 140 T C 1.387 176.021 174.700 -0.110 0.000 1.037 140 T CA 1.625 63.669 62.100 -0.094 0.000 1.144 140 T CB -0.506 68.347 68.868 -0.025 0.000 0.864 140 T HN 0.304 nan 8.240 nan 0.000 0.444 141 D N 0.370 120.660 120.400 -0.184 0.000 2.144 141 D HA -0.024 4.616 4.640 -0.000 0.000 0.200 141 D C 1.715 177.838 176.300 -0.295 0.000 0.978 141 D CA 0.839 54.740 54.000 -0.166 0.000 0.833 141 D CB -0.349 40.276 40.800 -0.291 0.000 0.961 141 D HN 0.401 nan 8.370 nan 0.000 0.470 142 F N 2.335 121.832 119.950 -0.755 0.000 2.163 142 F HA -0.112 4.415 4.527 -0.000 0.000 0.297 142 F C 1.771 177.434 175.800 -0.229 0.000 1.094 142 F CA 1.038 58.721 58.000 -0.529 0.000 1.290 142 F CB -0.150 38.398 39.000 -0.754 0.000 1.017 142 F HN -0.242 nan 8.300 nan 0.000 0.483 143 D N 0.055 120.250 120.400 -0.343 0.000 2.097 143 D HA -0.242 4.398 4.640 -0.000 0.000 0.195 143 D C 2.206 178.375 176.300 -0.218 0.000 0.989 143 D CA 1.486 55.294 54.000 -0.319 0.000 0.827 143 D CB -0.569 40.122 40.800 -0.181 0.000 0.966 143 D HN 0.466 nan 8.370 nan 0.000 0.456 144 Q N 0.625 120.349 119.800 -0.128 0.000 2.061 144 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 144 Q C 2.156 178.129 176.000 -0.045 0.000 0.984 144 Q CA 1.410 57.177 55.803 -0.060 0.000 0.846 144 Q CB 0.057 28.796 28.738 0.002 0.000 0.902 144 Q HN 0.071 nan 8.270 nan 0.000 0.421 145 V N 1.067 120.975 119.914 -0.010 0.000 2.343 145 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 145 V C 2.541 178.599 176.094 -0.059 0.000 1.051 145 V CA 2.154 64.476 62.300 0.036 0.000 1.036 145 V CB -0.767 31.163 31.823 0.179 0.000 0.654 145 V HN 0.396 nan 8.190 nan 0.000 0.451 146 R N 0.702 121.079 120.500 -0.205 0.000 2.096 146 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 146 R C 2.444 178.657 176.300 -0.146 0.000 1.127 146 R CA 1.810 57.759 56.100 -0.252 0.000 0.968 146 R CB -0.281 29.723 30.300 -0.493 0.000 0.861 146 R HN 0.672 nan 8.270 nan 0.000 0.440 147 S N -0.570 115.054 115.700 -0.128 0.000 2.561 147 S HA -0.005 4.465 4.470 -0.000 0.000 0.225 147 S C 1.721 176.289 174.600 -0.053 0.000 0.977 147 S CA 0.405 58.556 58.200 -0.083 0.000 0.926 147 S CB 0.082 63.235 63.200 -0.077 0.000 0.769 147 S HN 0.321 nan 8.310 nan 0.000 0.533 148 L N -0.600 120.596 121.223 -0.045 0.000 2.575 148 L HA 0.401 4.741 4.340 -0.000 0.000 0.228 148 L C 1.799 178.660 176.870 -0.014 0.000 1.075 148 L CA 0.225 55.050 54.840 -0.025 0.000 0.867 148 L CB 0.122 42.170 42.059 -0.018 0.000 1.097 148 L HN 0.294 nan 8.230 nan 0.000 0.485 149 M N -1.585 118.006 119.600 -0.015 0.000 2.300 149 M HA 0.105 4.585 4.480 -0.000 0.000 0.313 149 M C 1.537 177.838 176.300 0.001 0.000 0.988 149 M CA 0.301 55.602 55.300 0.001 0.000 1.012 149 M CB 0.407 33.016 32.600 0.015 0.000 1.586 149 M HN 0.105 nan 8.290 nan 0.000 0.562 150 E N 1.770 121.959 120.200 -0.019 0.000 2.086 150 E HA -0.226 4.124 4.350 -0.000 0.000 0.200 150 E C 0.898 177.501 176.600 0.005 0.000 1.012 150 E CA 1.829 58.220 56.400 -0.015 0.000 0.812 150 E CB 0.163 29.841 29.700 -0.036 0.000 0.743 150 E HN 0.563 nan 8.360 nan 0.000 0.453 151 N N -0.422 118.280 118.700 0.003 0.000 2.236 151 N HA 0.010 4.750 4.740 -0.000 0.000 0.196 151 N C -0.438 175.083 175.510 0.017 0.000 1.114 151 N CA -0.100 52.957 53.050 0.011 0.000 0.859 151 N CB 0.815 39.305 38.487 0.004 0.000 0.982 151 N HN -0.093 nan 8.380 nan 0.000 0.493 152 S N 0.717 116.429 115.700 0.019 0.000 2.555 152 S HA -0.056 4.414 4.470 -0.000 0.000 0.293 152 S C 0.562 175.185 174.600 0.038 0.000 1.248 152 S CA -0.053 58.162 58.200 0.026 0.000 1.096 152 S CB 0.187 63.403 63.200 0.027 0.000 0.881 152 S HN 0.162 nan 8.310 nan 0.000 0.498 153 D N 3.949 124.371 120.400 0.037 0.000 2.350 153 D HA 0.047 4.687 4.640 -0.000 0.000 0.213 153 D C 0.512 176.846 176.300 0.056 0.000 1.031 153 D CA 0.191 54.218 54.000 0.045 0.000 0.861 153 D CB 0.224 41.044 40.800 0.034 0.000 0.926 153 D HN 0.592 nan 8.370 nan 0.000 0.520 154 R N 0.544 121.076 120.500 0.053 0.000 2.585 154 R HA -0.027 4.313 4.340 -0.000 0.000 0.275 154 R C 1.380 177.734 176.300 0.089 0.000 1.018 154 R CA -0.282 55.855 56.100 0.061 0.000 1.072 154 R CB 0.809 31.138 30.300 0.048 0.000 0.953 154 R HN 0.090 nan 8.270 nan 0.000 0.419 155 C N 2.806 122.171 119.300 0.109 0.000 2.425 155 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 155 C C 2.666 177.767 174.990 0.184 0.000 1.280 155 C CA 0.976 60.100 59.018 0.177 0.000 1.744 155 C CB -0.611 27.237 27.740 0.180 0.000 1.989 155 C HN 0.890 nan 8.230 nan 0.000 0.491 156 Q N 1.140 121.004 119.800 0.108 0.000 2.061 156 Q HA -0.195 4.145 4.340 -0.000 0.000 0.204 156 Q C 1.467 177.476 176.000 0.015 0.000 0.984 156 Q CA 2.770 58.602 55.803 0.048 0.000 0.846 156 Q CB -0.440 28.316 28.738 0.029 0.000 0.902 156 Q HN 0.697 nan 8.270 nan 0.000 0.421 157 D N -0.489 119.935 120.400 0.040 0.000 2.183 157 D HA -0.057 4.583 4.640 -0.000 0.000 0.203 157 D C 1.742 178.072 176.300 0.049 0.000 0.969 157 D CA 1.070 55.089 54.000 0.032 0.000 0.842 157 D CB -0.089 40.734 40.800 0.039 0.000 0.957 157 D HN 0.359 nan 8.370 nan 0.000 0.484 158 I N 0.388 121.019 120.570 0.102 0.000 2.179 158 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 158 I C 2.549 178.752 176.117 0.142 0.000 1.088 158 I CA 0.868 62.267 61.300 0.165 0.000 1.357 158 I CB -0.137 38.014 38.000 0.251 0.000 1.051 158 I HN -0.057 nan 8.210 nan 0.000 0.409 159 R N 1.131 121.639 120.500 0.012 0.000 2.070 159 R HA -0.188 4.152 4.340 -0.000 0.000 0.233 159 R C 2.130 178.255 176.300 -0.292 0.000 1.137 159 R CA 1.953 57.761 56.100 -0.487 0.000 0.945 159 R CB -0.230 29.519 30.300 -0.918 0.000 0.845 159 R HN 0.317 nan 8.270 nan 0.000 0.430 160 N N 0.923 119.506 118.700 -0.196 0.000 2.149 160 N HA -0.189 4.551 4.740 -0.000 0.000 0.188 160 N C 1.736 177.205 175.510 -0.068 0.000 1.019 160 N CA 1.038 53.995 53.050 -0.155 0.000 0.857 160 N CB -0.249 38.173 38.487 -0.109 0.000 0.997 160 N HN 0.283 nan 8.380 nan 0.000 0.426 161 L N 0.079 121.301 121.223 -0.002 0.000 2.179 161 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 161 L C 2.052 178.990 176.870 0.114 0.000 1.096 161 L CA 0.632 55.515 54.840 0.072 0.000 0.779 161 L CB -0.251 41.861 42.059 0.087 0.000 0.922 161 L HN 0.113 nan 8.230 nan 0.000 0.443 162 A N -0.215 122.676 122.820 0.120 0.000 1.898 162 A HA -0.288 4.031 4.320 -0.000 0.000 0.216 162 A C 2.067 179.762 177.584 0.184 0.000 1.181 162 A CA 1.525 53.690 52.037 0.213 0.000 0.620 162 A CB -0.795 18.390 19.000 0.308 0.000 0.819 162 A HN 0.475 nan 8.150 nan 0.000 0.442 163 F N 0.850 120.672 119.950 -0.214 0.000 2.102 163 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 163 F C 1.847 177.408 175.800 -0.397 0.000 1.105 163 F CA 1.772 59.432 58.000 -0.567 0.000 1.239 163 F CB -0.432 37.986 39.000 -0.970 0.000 0.991 163 F HN 0.137 nan 8.300 nan 0.000 0.474 164 L N 0.173 121.036 121.223 -0.599 0.000 2.042 164 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 164 L C 2.843 179.413 176.870 -0.499 0.000 1.076 164 L CA 1.317 55.717 54.840 -0.733 0.000 0.749 164 L CB -1.728 40.072 42.059 -0.433 0.000 0.893 164 L HN 0.376 nan 8.230 nan 0.000 0.432 165 G N 0.513 109.186 108.800 -0.212 0.000 2.459 165 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 165 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 165 G C 1.589 176.393 174.900 -0.161 0.000 1.183 165 G CA 0.876 45.886 45.100 -0.149 0.000 0.776 165 G HN 0.266 nan 8.290 nan 0.000 0.552 166 I N 1.445 121.947 120.570 -0.114 0.000 2.179 166 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 166 I C 3.346 179.340 176.117 -0.205 0.000 1.088 166 I CA 1.041 62.290 61.300 -0.086 0.000 1.357 166 I CB -0.291 37.741 38.000 0.053 0.000 1.051 166 I HN 0.255 nan 8.210 nan 0.000 0.409 167 A N 0.079 122.652 122.820 -0.411 0.000 1.917 167 A HA -0.313 4.007 4.320 -0.000 0.000 0.219 167 A C 2.301 179.756 177.584 -0.215 0.000 1.182 167 A CA 2.014 53.810 52.037 -0.403 0.000 0.633 167 A CB -1.084 17.497 19.000 -0.699 0.000 0.819 167 A HN 0.566 nan 8.150 nan 0.000 0.448 168 Y N 0.269 120.370 120.300 -0.332 0.000 2.243 168 Y HA -0.089 4.461 4.550 -0.000 0.000 0.293 168 Y C 2.196 177.971 175.900 -0.208 0.000 1.124 168 Y CA 1.746 59.693 58.100 -0.255 0.000 1.159 168 Y CB -0.457 37.761 38.460 -0.402 0.000 1.008 168 Y HN 0.474 nan 8.280 nan 0.000 0.527 169 N N -1.236 117.344 118.700 -0.201 0.000 2.171 169 N HA -0.165 4.575 4.740 -0.000 0.000 0.184 169 N C 1.611 177.008 175.510 -0.187 0.000 1.021 169 N CA 1.814 54.755 53.050 -0.181 0.000 0.854 169 N CB -0.084 38.373 38.487 -0.050 0.000 0.994 169 N HN 0.487 nan 8.380 nan 0.000 0.426 170 T N -2.225 112.233 114.554 -0.160 0.000 3.037 170 T HA 0.139 4.489 4.350 -0.000 0.000 0.252 170 T C 1.012 175.604 174.700 -0.180 0.000 1.073 170 T CA 0.161 62.178 62.100 -0.139 0.000 1.091 170 T CB 0.134 68.947 68.868 -0.092 0.000 0.935 170 T HN 0.157 nan 8.240 nan 0.000 0.488 171 L N -0.483 120.611 121.223 -0.215 0.000 4.496 171 L HA -0.119 4.221 4.340 -0.000 0.000 0.419 171 L C 0.236 176.950 176.870 -0.259 0.000 1.139 171 L CA 0.315 55.006 54.840 -0.249 0.000 0.975 171 L CB -2.126 39.768 42.059 -0.275 0.000 2.099 171 L HN 0.438 nan 8.230 nan 0.000 0.818 172 L N 0.009 121.116 121.223 -0.192 0.000 2.456 172 L HA 0.139 4.479 4.340 -0.000 0.000 0.272 172 L C 1.354 178.131 176.870 -0.155 0.000 1.189 172 L CA -0.003 54.745 54.840 -0.153 0.000 0.846 172 L CB 0.366 42.377 42.059 -0.080 0.000 1.111 172 L HN 0.131 nan 8.230 nan 0.000 0.475 173 R N 1.780 122.198 120.500 -0.137 0.000 2.707 173 R HA 0.119 4.459 4.340 -0.000 0.000 0.270 173 R C 1.494 177.797 176.300 0.005 0.000 1.083 173 R CA -0.251 55.782 56.100 -0.112 0.000 1.182 173 R CB 0.481 30.744 30.300 -0.063 0.000 1.084 173 R HN 0.631 nan 8.270 nan 0.000 0.528 174 I N -0.795 119.813 120.570 0.064 0.000 2.208 174 I HA -0.232 3.937 4.170 -0.000 0.000 0.245 174 I C 1.981 178.158 176.117 0.099 0.000 1.097 174 I CA 1.840 63.227 61.300 0.145 0.000 1.363 174 I CB -0.623 37.478 38.000 0.169 0.000 1.051 174 I HN 0.609 nan 8.210 nan 0.000 0.413 175 A N 1.232 124.098 122.820 0.076 0.000 1.902 175 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 175 A C 2.241 179.864 177.584 0.065 0.000 1.181 175 A CA 2.069 54.147 52.037 0.069 0.000 0.623 175 A CB -0.761 18.292 19.000 0.088 0.000 0.818 175 A HN 0.627 nan 8.150 nan 0.000 0.443 176 E N -0.357 119.878 120.200 0.058 0.000 2.106 176 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 176 E C 1.812 178.466 176.600 0.090 0.000 0.984 176 E CA 1.208 57.640 56.400 0.053 0.000 0.806 176 E CB -0.274 29.433 29.700 0.011 0.000 0.750 176 E HN 0.721 nan 8.360 nan 0.000 0.458 177 I N 0.956 121.595 120.570 0.115 0.000 2.394 177 I HA -0.200 3.969 4.170 -0.000 0.000 0.251 177 I C 2.376 178.638 176.117 0.242 0.000 1.136 177 I CA 0.734 62.153 61.300 0.198 0.000 1.425 177 I CB -0.196 37.951 38.000 0.246 0.000 1.079 177 I HN 0.066 nan 8.210 nan 0.000 0.425 178 A N 0.459 123.363 122.820 0.140 0.000 2.119 178 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 178 A C 2.307 179.911 177.584 0.033 0.000 1.153 178 A CA 1.012 53.089 52.037 0.066 0.000 0.692 178 A CB -0.383 18.596 19.000 -0.034 0.000 0.799 178 A HN 0.323 nan 8.150 nan 0.000 0.458 179 R N -0.827 119.747 120.500 0.123 0.000 2.290 179 R HA 0.267 4.607 4.340 -0.000 0.000 0.197 179 R C -0.276 176.223 176.300 0.331 0.000 0.913 179 R CA -0.187 56.045 56.100 0.221 0.000 1.040 179 R CB -0.006 30.387 30.300 0.156 0.000 0.992 179 R HN 0.452 nan 8.270 nan 0.000 0.500 180 I N 2.663 123.395 120.570 0.270 0.000 2.683 180 I HA -0.080 4.090 4.170 -0.000 0.000 0.286 180 I C 0.444 176.708 176.117 0.244 0.000 1.175 180 I CA 0.751 62.183 61.300 0.221 0.000 1.429 180 I CB 0.314 38.429 38.000 0.192 0.000 1.371 180 I HN -0.015 nan 8.210 nan 0.000 0.569 181 R N 4.344 124.921 120.500 0.129 0.000 2.856 181 R HA 0.435 4.775 4.340 -0.000 0.000 0.258 181 R C 0.832 177.139 176.300 0.011 0.000 1.066 181 R CA -1.008 55.108 56.100 0.027 0.000 1.045 181 R CB 1.052 31.300 30.300 -0.088 0.000 1.178 181 R HN 0.312 nan 8.270 nan 0.000 0.499 182 V N 1.691 121.588 119.914 -0.028 0.000 2.332 182 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 182 V C 2.247 178.329 176.094 -0.020 0.000 1.055 182 V CA 2.264 64.545 62.300 -0.032 0.000 1.038 182 V CB -0.780 31.009 31.823 -0.056 0.000 0.651 182 V HN 0.802 nan 8.190 nan 0.000 0.450 183 K N 0.030 120.414 120.400 -0.026 0.000 2.442 183 K HA -0.168 4.152 4.320 -0.000 0.000 0.198 183 K C 1.190 177.794 176.600 0.006 0.000 1.042 183 K CA 1.640 57.916 56.287 -0.019 0.000 0.958 183 K CB -0.333 32.148 32.500 -0.032 0.000 0.766 183 K HN 0.377 nan 8.250 nan 0.000 0.474 184 D N 1.303 121.726 120.400 0.038 0.000 2.312 184 D HA 0.045 4.685 4.640 -0.000 0.000 0.211 184 D C 0.728 177.077 176.300 0.081 0.000 0.964 184 D CA 0.601 54.658 54.000 0.094 0.000 0.877 184 D CB 0.028 40.899 40.800 0.118 0.000 0.924 184 D HN 0.326 nan 8.370 nan 0.000 0.515 185 I N 0.810 121.405 120.570 0.042 0.000 2.396 185 I HA 0.171 4.341 4.170 -0.000 0.000 0.292 185 I C 0.603 176.732 176.117 0.019 0.000 0.999 185 I CA -0.334 60.987 61.300 0.034 0.000 1.310 185 I CB 1.397 39.410 38.000 0.021 0.000 1.404 185 I HN -0.161 nan 8.210 nan 0.000 0.496 186 S N 5.529 121.243 115.700 0.022 0.000 2.656 186 S HA 0.597 5.067 4.470 -0.000 0.000 0.273 186 S C -0.835 173.774 174.600 0.014 0.000 1.168 186 S CA -1.237 56.969 58.200 0.011 0.000 0.817 186 S CB 2.126 65.329 63.200 0.005 0.000 1.146 186 S HN 0.442 nan 8.310 nan 0.000 0.475 187 R N 1.521 122.026 120.500 0.008 0.000 2.349 187 R HA 0.555 4.895 4.340 -0.000 0.000 0.299 187 R C 0.213 176.520 176.300 0.011 0.000 1.027 187 R CA -0.193 55.914 56.100 0.010 0.000 0.958 187 R CB 1.419 31.722 30.300 0.006 0.000 1.047 187 R HN 0.968 nan 8.270 nan 0.000 0.468 188 T N -2.014 112.549 114.554 0.014 0.000 2.902 188 T HA 0.125 4.475 4.350 -0.000 0.000 0.280 188 T C 0.828 175.534 174.700 0.011 0.000 0.992 188 T CA -0.893 61.215 62.100 0.014 0.000 1.015 188 T CB 0.972 69.850 68.868 0.017 0.000 1.044 188 T HN 0.390 nan 8.240 nan 0.000 0.520 189 D N 1.339 121.744 120.400 0.010 0.000 2.190 189 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 189 D C 1.881 178.187 176.300 0.010 0.000 0.992 189 D CA 1.630 55.635 54.000 0.008 0.000 0.854 189 D CB -0.778 40.026 40.800 0.007 0.000 0.936 189 D HN 0.823 nan 8.370 nan 0.000 0.462 190 G N -1.056 107.752 108.800 0.012 0.000 3.233 190 G HA2 0.350 4.310 3.960 -0.000 0.000 0.227 190 G HA3 0.350 4.310 3.960 -0.000 0.000 0.227 190 G C 1.120 176.029 174.900 0.016 0.000 1.175 190 G CA 0.238 45.346 45.100 0.014 0.000 0.781 190 G HN 0.496 nan 8.290 nan 0.000 0.542 191 G N -0.206 108.603 108.800 0.015 0.000 2.136 191 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.242 191 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.242 191 G C 0.379 175.292 174.900 0.023 0.000 0.989 191 G CA -0.124 44.986 45.100 0.017 0.000 0.682 191 G HN 0.632 nan 8.290 nan 0.000 0.522 192 R N -0.653 119.862 120.500 0.024 0.000 2.540 192 R HA 0.654 4.994 4.340 -0.000 0.000 0.287 192 R C 0.704 177.022 176.300 0.029 0.000 0.980 192 R CA -0.851 55.267 56.100 0.030 0.000 0.966 192 R CB 0.887 31.205 30.300 0.030 0.000 1.106 192 R HN 0.265 nan 8.270 nan 0.000 0.480 193 M N 2.774 122.395 119.600 0.035 0.000 2.217 193 M HA 0.096 4.576 4.480 -0.000 0.000 0.352 193 M C -0.717 175.604 176.300 0.036 0.000 1.376 193 M CA -0.153 55.168 55.300 0.036 0.000 1.107 193 M CB 0.547 33.173 32.600 0.044 0.000 1.723 193 M HN 0.203 nan 8.290 nan 0.000 0.461 194 L N 6.508 127.752 121.223 0.036 0.000 2.298 194 L HA 0.532 4.872 4.340 -0.000 0.000 0.284 194 L C -1.034 175.868 176.870 0.054 0.000 1.013 194 L CA -0.043 54.821 54.840 0.040 0.000 0.824 194 L CB 0.914 42.995 42.059 0.038 0.000 1.221 194 L HN 0.558 nan 8.230 nan 0.000 0.418 195 I N 4.898 125.500 120.570 0.053 0.000 2.297 195 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 195 I C -0.222 175.942 176.117 0.078 0.000 1.033 195 I CA -0.713 60.626 61.300 0.066 0.000 1.253 195 I CB 0.643 38.675 38.000 0.053 0.000 1.396 195 I HN 0.618 nan 8.210 nan 0.000 0.476 196 H N 7.107 126.185 119.070 0.014 0.000 2.764 196 H HA 0.310 4.866 4.556 -0.000 0.000 0.341 196 H C -0.322 175.016 175.328 0.018 0.000 1.072 196 H CA 0.037 56.091 56.048 0.011 0.000 1.444 196 H CB 0.707 30.474 29.762 0.008 0.000 1.458 196 H HN 0.471 nan 8.280 nan 0.000 0.572 197 I N 6.037 126.277 120.570 -0.551 0.000 2.308 197 I HA 0.083 4.253 4.170 -0.000 0.000 0.293 197 I C 1.558 177.406 176.117 -0.448 0.000 1.078 197 I CA 0.210 61.292 61.300 -0.362 0.000 1.292 197 I CB 1.088 38.945 38.000 -0.239 0.000 1.423 197 I HN 0.938 nan 8.210 nan 0.000 0.493 198 G N 6.430 115.150 108.800 -0.134 0.000 2.421 198 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 198 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 198 G C 0.946 175.851 174.900 0.009 0.000 1.171 198 G CA 0.231 45.345 45.100 0.024 0.000 0.775 198 G HN 0.562 nan 8.290 nan 0.000 0.543 199 R N 1.101 121.600 120.500 -0.002 0.000 2.409 199 R HA 0.411 4.751 4.340 -0.000 0.000 0.313 199 R C -0.300 175.989 176.300 -0.018 0.000 0.953 199 R CA -0.296 55.808 56.100 0.006 0.000 0.849 199 R CB 1.024 31.345 30.300 0.035 0.000 1.171 199 R HN 0.206 nan 8.270 nan 0.000 0.458 200 T N 1.137 115.674 114.554 -0.028 0.000 2.868 200 T HA 0.274 4.624 4.350 -0.000 0.000 0.292 200 T C 1.497 176.188 174.700 -0.015 0.000 1.028 200 T CA -0.175 61.904 62.100 -0.036 0.000 1.059 200 T CB 1.635 70.480 68.868 -0.038 0.000 0.991 200 T HN 0.627 nan 8.240 nan 0.000 0.531 201 A N 1.837 124.644 122.820 -0.022 0.000 1.902 201 A HA 0.199 4.519 4.320 -0.000 0.000 0.217 201 A C 1.564 179.150 177.584 0.003 0.000 1.181 201 A CA 1.502 53.534 52.037 -0.008 0.000 0.623 201 A CB -1.112 17.873 19.000 -0.024 0.000 0.818 201 A HN 1.245 nan 8.150 nan 0.000 0.443 202 T N -5.591 108.961 114.554 -0.003 0.000 2.804 202 T HA 0.489 4.839 4.350 -0.000 0.000 0.290 202 T C 0.640 175.340 174.700 0.001 0.000 1.099 202 T CA -0.080 62.022 62.100 0.004 0.000 1.011 202 T CB 0.714 69.585 68.868 0.005 0.000 1.291 202 T HN 0.159 nan 8.240 nan 0.000 0.523 203 L N 0.868 122.093 121.223 0.004 0.000 2.017 203 L HA 0.247 4.587 4.340 -0.000 0.000 0.208 203 L C 0.685 177.556 176.870 0.002 0.000 1.073 203 L CA 1.684 56.526 54.840 0.003 0.000 0.745 203 L CB -0.249 41.812 42.059 0.004 0.000 0.894 203 L HN 0.615 nan 8.230 nan 0.000 0.432 204 V N 0.890 120.805 119.914 0.002 0.000 2.304 204 V HA 0.210 4.330 4.120 -0.000 0.000 0.262 204 V C 0.432 176.523 176.094 -0.005 0.000 1.061 204 V CA -0.215 62.085 62.300 0.001 0.000 0.872 204 V CB 0.235 32.060 31.823 0.004 0.000 1.077 204 V HN 0.298 nan 8.190 nan 0.000 0.480 205 S N 3.587 119.280 115.700 -0.012 0.000 2.416 205 S HA 0.095 4.564 4.470 -0.000 0.000 0.302 205 S C 1.516 176.101 174.600 -0.026 0.000 1.120 205 S CA -0.338 57.847 58.200 -0.025 0.000 1.067 205 S CB 0.457 63.636 63.200 -0.036 0.000 1.057 205 S HN 0.850 nan 8.310 nan 0.000 0.518 206 T N 4.432 118.970 114.554 -0.027 0.000 2.833 206 T HA -0.067 4.283 4.350 -0.000 0.000 0.269 206 T C 1.930 176.606 174.700 -0.040 0.000 1.054 206 T CA 1.230 63.317 62.100 -0.022 0.000 1.135 206 T CB -0.198 68.663 68.868 -0.011 0.000 0.869 206 T HN 0.710 nan 8.240 nan 0.000 0.466 207 A N 0.660 123.438 122.820 -0.070 0.000 2.167 207 A HA 0.542 4.862 4.320 -0.000 0.000 0.214 207 A C 1.517 179.061 177.584 -0.067 0.000 1.151 207 A CA 0.902 52.884 52.037 -0.092 0.000 0.735 207 A CB -0.732 18.187 19.000 -0.136 0.000 0.802 207 A HN 0.817 nan 8.150 nan 0.000 0.467 208 G N -1.870 106.899 108.800 -0.051 0.000 2.472 208 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.205 208 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.205 208 G C 0.549 175.416 174.900 -0.054 0.000 1.270 208 G CA 0.379 45.455 45.100 -0.039 0.000 0.974 208 G HN 1.482 nan 8.290 nan 0.000 0.542 209 V N -3.428 116.457 119.914 -0.048 0.000 3.398 209 V HA 0.657 4.777 4.120 -0.000 0.000 0.298 209 V C 0.228 176.263 176.094 -0.099 0.000 1.496 209 V CA 1.209 63.453 62.300 -0.093 0.000 1.044 209 V CB 0.607 32.422 31.823 -0.014 0.000 0.880 209 V HN 0.705 nan 8.190 nan 0.000 0.443 210 E N 1.137 121.315 120.200 -0.037 0.000 2.275 210 E HA 0.579 4.929 4.350 -0.000 0.000 0.270 210 E C -1.354 175.236 176.600 -0.016 0.000 0.882 210 E CA -0.751 55.650 56.400 0.001 0.000 0.758 210 E CB 2.263 31.989 29.700 0.042 0.000 1.195 210 E HN 0.098 nan 8.360 nan 0.000 0.419 211 K N 1.465 121.858 120.400 -0.012 0.000 2.358 211 K HA 0.582 4.902 4.320 -0.000 0.000 0.260 211 K C -0.895 175.706 176.600 0.002 0.000 0.956 211 K CA -0.661 55.615 56.287 -0.018 0.000 0.834 211 K CB 1.977 34.457 32.500 -0.033 0.000 1.102 211 K HN 0.561 nan 8.250 nan 0.000 0.431 212 A N 4.461 127.281 122.820 -0.000 0.000 2.309 212 A HA 0.599 4.919 4.320 -0.000 0.000 0.298 212 A C -0.190 177.401 177.584 0.012 0.000 1.165 212 A CA -0.642 51.402 52.037 0.011 0.000 0.821 212 A CB 0.382 19.389 19.000 0.012 0.000 1.102 212 A HN 0.670 nan 8.150 nan 0.000 0.500 213 L N 2.210 123.450 121.223 0.027 0.000 2.325 213 L HA 0.395 4.735 4.340 -0.000 0.000 0.279 213 L C 1.112 178.010 176.870 0.046 0.000 1.054 213 L CA -0.577 54.287 54.840 0.039 0.000 0.804 213 L CB 1.697 43.789 42.059 0.055 0.000 1.200 213 L HN 0.922 nan 8.230 nan 0.000 0.436 214 S N 1.851 117.586 115.700 0.059 0.000 2.589 214 S HA 0.173 4.643 4.470 -0.000 0.000 0.265 214 S C 1.166 175.808 174.600 0.070 0.000 1.342 214 S CA -0.596 57.644 58.200 0.067 0.000 1.005 214 S CB 0.704 63.958 63.200 0.090 0.000 0.909 214 S HN 0.582 nan 8.310 nan 0.000 0.555 215 L N 1.496 122.755 121.223 0.061 0.000 2.042 215 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 215 L C 2.861 179.771 176.870 0.067 0.000 1.076 215 L CA 1.608 56.482 54.840 0.055 0.000 0.749 215 L CB -1.339 40.746 42.059 0.044 0.000 0.893 215 L HN 1.005 nan 8.230 nan 0.000 0.432 216 G N -0.579 108.269 108.800 0.080 0.000 2.433 216 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 216 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 216 G C 1.550 176.524 174.900 0.122 0.000 1.186 216 G CA 0.912 46.067 45.100 0.090 0.000 0.779 216 G HN 0.203 nan 8.290 nan 0.000 0.543 217 V N 1.093 121.099 119.914 0.154 0.000 2.515 217 V HA -0.148 3.972 4.120 -0.000 0.000 0.250 217 V C 3.117 179.291 176.094 0.135 0.000 1.058 217 V CA 2.156 64.561 62.300 0.176 0.000 1.064 217 V CB -0.821 31.105 31.823 0.171 0.000 0.675 217 V HN 0.382 nan 8.190 nan 0.000 0.461 218 T N -0.084 114.532 114.554 0.103 0.000 2.684 218 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 218 T C 2.011 176.763 174.700 0.088 0.000 1.036 218 T CA 1.297 63.448 62.100 0.085 0.000 1.148 218 T CB -0.243 68.663 68.868 0.063 0.000 0.863 218 T HN 0.347 nan 8.240 nan 0.000 0.436 219 K N 1.323 121.773 120.400 0.083 0.000 2.063 219 K HA 0.043 4.363 4.320 -0.000 0.000 0.208 219 K C 2.301 178.962 176.600 0.101 0.000 1.048 219 K CA 0.962 57.296 56.287 0.077 0.000 0.928 219 K CB -0.956 31.581 32.500 0.062 0.000 0.713 219 K HN 0.376 nan 8.250 nan 0.000 0.442 220 L N 0.625 121.923 121.223 0.126 0.000 2.046 220 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 220 L C 2.434 179.425 176.870 0.203 0.000 1.077 220 L CA 0.908 55.844 54.840 0.159 0.000 0.747 220 L CB -0.562 41.608 42.059 0.185 0.000 0.896 220 L HN -0.108 nan 8.230 nan 0.000 0.432 221 V N -0.489 119.541 119.914 0.193 0.000 2.453 221 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 221 V C 2.302 178.506 176.094 0.183 0.000 1.048 221 V CA 1.451 63.885 62.300 0.223 0.000 1.049 221 V CB -0.390 31.535 31.823 0.169 0.000 0.672 221 V HN 0.421 nan 8.190 nan 0.000 0.457 222 E N 0.022 120.293 120.200 0.117 0.000 2.077 222 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 222 E C 2.468 179.107 176.600 0.065 0.000 0.989 222 E CA 1.163 57.602 56.400 0.065 0.000 0.800 222 E CB -0.156 29.572 29.700 0.048 0.000 0.746 222 E HN 0.450 nan 8.360 nan 0.000 0.452 223 R N 0.271 120.836 120.500 0.108 0.000 2.091 223 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 223 R C 2.175 178.571 176.300 0.160 0.000 1.136 223 R CA 1.762 57.932 56.100 0.116 0.000 0.959 223 R CB -0.336 30.044 30.300 0.133 0.000 0.856 223 R HN 0.458 nan 8.270 nan 0.000 0.437 224 W N 0.904 122.229 121.300 0.041 0.000 2.381 224 W HA -0.162 4.498 4.660 -0.000 0.000 0.301 224 W C 1.414 177.932 176.519 -0.001 0.000 1.205 224 W CA 1.119 58.488 57.345 0.040 0.000 1.285 224 W CB -0.170 29.337 29.460 0.078 0.000 1.133 224 W HN 0.064 nan 8.180 nan 0.000 0.521 225 I N 1.836 122.234 120.570 -0.285 0.000 2.179 225 I HA -0.362 3.808 4.170 -0.000 0.000 0.242 225 I C 2.867 178.787 176.117 -0.327 0.000 1.088 225 I CA 2.048 63.101 61.300 -0.411 0.000 1.357 225 I CB -0.687 37.202 38.000 -0.186 0.000 1.051 225 I HN -0.008 nan 8.210 nan 0.000 0.409 226 S N -0.168 115.425 115.700 -0.177 0.000 2.383 226 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 226 S C 1.954 176.470 174.600 -0.140 0.000 1.026 226 S CA 0.999 59.122 58.200 -0.128 0.000 0.981 226 S CB -0.757 62.406 63.200 -0.061 0.000 0.818 226 S HN 0.288 nan 8.310 nan 0.000 0.472 227 V N 2.199 122.032 119.914 -0.135 0.000 3.306 227 V HA 0.060 4.180 4.120 -0.000 0.000 0.264 227 V C 2.355 178.348 176.094 -0.170 0.000 1.149 227 V CA 1.545 63.789 62.300 -0.092 0.000 1.143 227 V CB 0.003 31.834 31.823 0.013 0.000 0.767 227 V HN 0.831 nan 8.190 nan 0.000 0.476 228 S N -1.403 114.061 115.700 -0.392 0.000 2.520 228 S HA 0.307 4.777 4.470 -0.000 0.000 0.219 228 S C 1.516 175.898 174.600 -0.364 0.000 1.028 228 S CA 0.754 58.653 58.200 -0.501 0.000 0.921 228 S CB 0.913 63.327 63.200 -1.309 0.000 0.844 228 S HN 1.350 nan 8.310 nan 0.000 0.495 229 G N 1.465 110.070 108.800 -0.325 0.000 2.160 229 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.244 229 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.244 229 G C 0.721 175.501 174.900 -0.201 0.000 1.022 229 G CA 0.505 45.478 45.100 -0.211 0.000 0.741 229 G HN 1.382 nan 8.290 nan 0.000 0.508 230 V N -3.177 116.568 119.914 -0.281 0.000 2.719 230 V HA 0.438 4.558 4.120 -0.000 0.000 0.252 230 V C 2.489 178.499 176.094 -0.141 0.000 1.065 230 V CA 2.065 64.248 62.300 -0.195 0.000 1.086 230 V CB -0.307 31.387 31.823 -0.216 0.000 0.700 230 V HN 1.419 nan 8.190 nan 0.000 0.467 231 A N 0.209 122.937 122.820 -0.152 0.000 2.276 231 A HA 0.080 4.400 4.320 -0.000 0.000 0.212 231 A C 1.457 178.990 177.584 -0.085 0.000 1.230 231 A CA 0.739 52.711 52.037 -0.108 0.000 0.844 231 A CB -0.646 18.291 19.000 -0.105 0.000 0.860 231 A HN 0.517 nan 8.150 nan 0.000 0.486 232 D N 0.198 120.547 120.400 -0.085 0.000 2.317 232 D HA 0.011 4.651 4.640 -0.000 0.000 0.211 232 D C -0.081 176.186 176.300 -0.055 0.000 0.966 232 D CA 0.945 54.906 54.000 -0.065 0.000 0.876 232 D CB 0.244 41.007 40.800 -0.062 0.000 0.927 232 D HN 0.403 nan 8.370 nan 0.000 0.519 233 D N -1.431 118.933 120.400 -0.060 0.000 2.686 233 D HA 0.178 4.818 4.640 -0.000 0.000 0.249 233 D C -2.155 174.106 176.300 -0.065 0.000 1.260 233 D CA -2.134 51.832 54.000 -0.056 0.000 0.910 233 D CB 2.312 43.081 40.800 -0.052 0.000 1.323 233 D HN -0.279 nan 8.370 nan 0.000 0.561 234 P HA -0.061 nan 4.420 nan 0.000 0.221 234 P C 0.773 178.025 177.300 -0.081 0.000 1.145 234 P CA 0.741 63.804 63.100 -0.062 0.000 0.795 234 P CB 0.380 32.049 31.700 -0.051 0.000 0.775 235 N N -1.440 117.203 118.700 -0.096 0.000 2.463 235 N HA -0.003 4.737 4.740 -0.000 0.000 0.181 235 N C 0.357 175.733 175.510 -0.224 0.000 1.078 235 N CA 0.414 53.379 53.050 -0.143 0.000 0.902 235 N CB -0.569 37.847 38.487 -0.119 0.000 0.970 235 N HN 0.163 nan 8.380 nan 0.000 0.451 236 N N 0.957 119.564 118.700 -0.156 0.000 2.454 236 N HA -0.036 4.704 4.740 -0.000 0.000 0.254 236 N C -0.188 175.237 175.510 -0.141 0.000 1.228 236 N CA 0.239 53.208 53.050 -0.135 0.000 0.900 236 N CB 0.270 38.727 38.487 -0.050 0.000 1.089 236 N HN 0.122 nan 8.380 nan 0.000 0.449 237 Y N 1.162 121.489 120.300 0.045 0.000 2.397 237 Y HA -0.011 4.539 4.550 -0.000 0.000 0.335 237 Y C 1.902 177.839 175.900 0.062 0.000 1.213 237 Y CA -0.218 57.923 58.100 0.069 0.000 1.391 237 Y CB 0.750 39.271 38.460 0.103 0.000 1.293 237 Y HN 0.444 nan 8.280 nan 0.000 0.557 238 L N 1.480 122.819 121.223 0.193 0.000 2.012 238 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 238 L C -0.070 176.834 176.870 0.057 0.000 1.073 238 L CA 1.523 56.355 54.840 -0.013 0.000 0.748 238 L CB -0.051 41.872 42.059 -0.226 0.000 0.891 238 L HN 0.482 nan 8.230 nan 0.000 0.431 239 F N -1.483 118.693 119.950 0.378 0.000 2.458 239 F HA 0.398 4.925 4.527 -0.000 0.000 0.330 239 F C 0.479 176.427 175.800 0.246 0.000 1.082 239 F CA -0.964 57.210 58.000 0.290 0.000 0.995 239 F CB 1.252 40.250 39.000 -0.002 0.000 1.170 239 F HN 0.092 nan 8.300 nan 0.000 0.478 240 C N -0.184 119.393 119.300 0.461 0.000 3.316 240 C HA 0.597 5.057 4.460 -0.000 0.000 0.360 240 C C -0.544 174.571 174.990 0.209 0.000 1.560 240 C CA -1.583 57.612 59.018 0.294 0.000 1.229 240 C CB 1.592 29.515 27.740 0.305 0.000 1.823 240 C HN 0.826 nan 8.230 nan 0.000 0.440 241 R N 0.214 120.800 120.500 0.144 0.000 2.679 241 R HA 0.489 4.829 4.340 -0.000 0.000 0.268 241 R C -1.103 175.283 176.300 0.142 0.000 1.044 241 R CA 0.231 56.391 56.100 0.099 0.000 1.105 241 R CB 0.579 30.924 30.300 0.075 0.000 0.989 241 R HN 0.648 nan 8.270 nan 0.000 0.447 242 V N 4.962 124.939 119.914 0.104 0.000 2.462 242 V HA 0.265 4.385 4.120 -0.000 0.000 0.288 242 V C 0.318 176.455 176.094 0.072 0.000 1.020 242 V CA -0.647 61.727 62.300 0.122 0.000 0.857 242 V CB 1.429 33.344 31.823 0.152 0.000 1.013 242 V HN 0.727 nan 8.190 nan 0.000 0.431 243 R N 2.510 123.049 120.500 0.065 0.000 2.747 243 R HA 0.231 4.570 4.340 -0.000 0.000 0.278 243 R C 1.621 177.945 176.300 0.040 0.000 1.153 243 R CA -0.373 55.754 56.100 0.044 0.000 1.206 243 R CB 0.721 31.045 30.300 0.040 0.000 1.161 243 R HN 0.767 nan 8.270 nan 0.000 0.589 244 K N 0.535 120.953 120.400 0.030 0.000 2.281 244 K HA -0.159 4.161 4.320 -0.000 0.000 0.203 244 K C 0.716 177.333 176.600 0.029 0.000 1.046 244 K CA 1.910 58.213 56.287 0.027 0.000 0.938 244 K CB -0.235 32.278 32.500 0.021 0.000 0.737 244 K HN 0.496 nan 8.250 nan 0.000 0.458 245 N N 0.625 119.343 118.700 0.031 0.000 2.362 245 N HA 0.058 4.798 4.740 -0.000 0.000 0.204 245 N C 0.768 176.301 175.510 0.038 0.000 1.166 245 N CA 0.488 53.556 53.050 0.030 0.000 0.831 245 N CB 0.233 38.736 38.487 0.026 0.000 1.008 245 N HN 0.425 nan 8.380 nan 0.000 0.472 246 G N -0.642 108.187 108.800 0.048 0.000 2.225 246 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.267 246 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.267 246 G C -0.537 174.405 174.900 0.071 0.000 1.024 246 G CA 0.497 45.635 45.100 0.064 0.000 0.784 246 G HN 0.324 nan 8.290 nan 0.000 0.507 247 V N 0.389 120.342 119.914 0.065 0.000 2.370 247 V HA 0.772 4.892 4.120 -0.000 0.000 0.283 247 V C 0.773 176.917 176.094 0.083 0.000 1.023 247 V CA -0.484 61.852 62.300 0.060 0.000 0.857 247 V CB 1.395 33.241 31.823 0.039 0.000 0.985 247 V HN 0.991 nan 8.190 nan 0.000 0.443 248 A N 3.919 126.796 122.820 0.095 0.000 2.322 248 A HA 0.789 5.109 4.320 -0.000 0.000 0.269 248 A C 0.462 178.095 177.584 0.082 0.000 1.094 248 A CA 0.047 52.165 52.037 0.135 0.000 0.807 248 A CB 0.760 19.849 19.000 0.149 0.000 1.047 248 A HN 1.429 nan 8.150 nan 0.000 0.487 249 A N 3.435 126.318 122.820 0.104 0.000 2.802 249 A HA 0.633 4.953 4.320 -0.000 0.000 0.344 249 A C -2.645 174.992 177.584 0.089 0.000 1.215 249 A CA -1.441 50.641 52.037 0.074 0.000 0.821 249 A CB -0.273 18.768 19.000 0.068 0.000 1.099 249 A HN 0.588 nan 8.150 nan 0.000 0.479 250 P HA 0.194 nan 4.420 nan 0.000 0.265 250 P C -0.033 177.314 177.300 0.078 0.000 1.187 250 P CA 0.571 63.712 63.100 0.068 0.000 0.766 250 P CB 0.896 32.597 31.700 0.001 0.000 0.820 251 S N 1.382 117.156 115.700 0.123 0.000 2.546 251 S HA 0.617 5.087 4.470 -0.000 0.000 0.272 251 S C 0.257 174.948 174.600 0.151 0.000 1.140 251 S CA -0.209 58.070 58.200 0.132 0.000 0.920 251 S CB 1.143 64.439 63.200 0.160 0.000 1.083 251 S HN 0.328 nan 8.310 nan 0.000 0.476 252 A N 2.689 125.540 122.820 0.052 0.000 2.267 252 A HA 0.225 4.545 4.320 -0.000 0.000 0.213 252 A C 1.622 179.206 177.584 0.001 0.000 1.192 252 A CA 1.061 53.043 52.037 -0.091 0.000 0.851 252 A CB -0.476 18.460 19.000 -0.107 0.000 0.881 252 A HN 0.972 nan 8.150 nan 0.000 0.494 253 T N -2.561 112.088 114.554 0.158 0.000 3.046 253 T HA 0.182 4.532 4.350 -0.000 0.000 0.242 253 T C 1.007 175.880 174.700 0.289 0.000 1.018 253 T CA 0.712 62.925 62.100 0.189 0.000 1.131 253 T CB -0.432 68.495 68.868 0.099 0.000 0.904 253 T HN 0.562 nan 8.240 nan 0.000 0.459 254 S N 1.201 117.055 115.700 0.257 0.000 2.501 254 S HA 0.628 5.098 4.470 -0.000 0.000 0.301 254 S C -0.851 173.761 174.600 0.021 0.000 1.096 254 S CA -0.960 57.315 58.200 0.124 0.000 1.063 254 S CB 1.955 65.197 63.200 0.070 0.000 1.042 254 S HN 0.494 nan 8.310 nan 0.000 0.494 255 Q N 1.454 121.105 119.800 -0.249 0.000 2.204 255 Q HA 0.511 4.851 4.340 -0.000 0.000 0.254 255 Q C -0.659 175.245 176.000 -0.160 0.000 0.981 255 Q CA -0.925 54.618 55.803 -0.433 0.000 0.897 255 Q CB 1.325 29.665 28.738 -0.663 0.000 1.273 255 Q HN 0.654 nan 8.270 nan 0.000 0.464 256 L N 2.065 123.224 121.223 -0.106 0.000 2.455 256 L HA 0.056 4.396 4.340 -0.000 0.000 0.272 256 L C 0.316 177.123 176.870 -0.105 0.000 1.174 256 L CA -0.152 54.644 54.840 -0.075 0.000 0.869 256 L CB 0.607 42.617 42.059 -0.081 0.000 1.130 256 L HN 0.790 nan 8.230 nan 0.000 0.474 257 S N 0.782 116.432 115.700 -0.083 0.000 2.568 257 S HA -0.018 4.452 4.470 -0.000 0.000 0.282 257 S C 1.345 175.897 174.600 -0.080 0.000 1.338 257 S CA -0.161 58.000 58.200 -0.065 0.000 1.045 257 S CB 1.182 64.359 63.200 -0.039 0.000 0.873 257 S HN 0.800 nan 8.310 nan 0.000 0.516 258 T N -0.113 114.415 114.554 -0.043 0.000 2.929 258 T HA -0.146 4.204 4.350 -0.000 0.000 0.271 258 T C 1.686 176.368 174.700 -0.031 0.000 1.085 258 T CA 1.046 63.129 62.100 -0.029 0.000 1.125 258 T CB -0.360 68.522 68.868 0.023 0.000 0.874 258 T HN 0.634 nan 8.240 nan 0.000 0.494 259 R N 2.037 122.521 120.500 -0.027 0.000 2.075 259 R HA 0.228 4.568 4.340 -0.000 0.000 0.232 259 R C 2.594 178.863 176.300 -0.051 0.000 1.126 259 R CA 1.586 57.673 56.100 -0.022 0.000 0.963 259 R CB -1.202 29.090 30.300 -0.012 0.000 0.858 259 R HN 0.481 nan 8.270 nan 0.000 0.435 260 A N 0.337 123.102 122.820 -0.092 0.000 1.898 260 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 260 A C 2.203 179.645 177.584 -0.237 0.000 1.181 260 A CA 1.435 53.388 52.037 -0.139 0.000 0.620 260 A CB -0.597 18.314 19.000 -0.149 0.000 0.819 260 A HN 0.343 nan 8.150 nan 0.000 0.442 261 L N -0.731 120.299 121.223 -0.321 0.000 2.083 261 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 261 L C 2.493 179.261 176.870 -0.170 0.000 1.083 261 L CA 1.579 56.078 54.840 -0.569 0.000 0.752 261 L CB -0.631 41.070 42.059 -0.597 0.000 0.899 261 L HN 0.446 nan 8.230 nan 0.000 0.433 262 E N 0.246 120.456 120.200 0.017 0.000 2.072 262 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 262 E C 2.300 178.983 176.600 0.138 0.000 0.985 262 E CA 0.981 57.478 56.400 0.162 0.000 0.801 262 E CB -0.305 29.455 29.700 0.100 0.000 0.750 262 E HN 0.548 nan 8.360 nan 0.000 0.452 263 G N 1.328 110.144 108.800 0.026 0.000 2.442 263 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 263 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 263 G C 1.581 176.488 174.900 0.013 0.000 1.141 263 G CA 0.664 45.774 45.100 0.017 0.000 0.763 263 G HN 0.133 nan 8.290 nan 0.000 0.554 264 I N -0.440 120.077 120.570 -0.087 0.000 2.179 264 I HA -0.138 4.032 4.170 -0.000 0.000 0.242 264 I C 2.442 178.551 176.117 -0.013 0.000 1.088 264 I CA 0.893 62.111 61.300 -0.137 0.000 1.357 264 I CB -0.301 37.468 38.000 -0.385 0.000 1.051 264 I HN 0.043 nan 8.210 nan 0.000 0.409 265 F N 1.054 121.058 119.950 0.089 0.000 2.134 265 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 265 F C 2.659 178.628 175.800 0.283 0.000 1.097 265 F CA 1.733 59.834 58.000 0.167 0.000 1.264 265 F CB -0.478 38.614 39.000 0.154 0.000 1.001 265 F HN 0.089 nan 8.300 nan 0.000 0.479 266 E N -0.085 120.339 120.200 0.373 0.000 2.072 266 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 266 E C 2.338 179.089 176.600 0.252 0.000 0.985 266 E CA 0.965 57.526 56.400 0.268 0.000 0.801 266 E CB -0.170 29.621 29.700 0.153 0.000 0.750 266 E HN 0.312 nan 8.360 nan 0.000 0.452 267 A N 0.248 123.178 122.820 0.183 0.000 1.933 267 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 267 A C 2.348 180.043 177.584 0.186 0.000 1.175 267 A CA 1.889 54.010 52.037 0.140 0.000 0.628 267 A CB -0.850 18.194 19.000 0.072 0.000 0.814 267 A HN 0.288 nan 8.150 nan 0.000 0.444 268 T N -1.251 113.452 114.554 0.250 0.000 2.759 268 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 268 T C 1.891 176.877 174.700 0.477 0.000 1.042 268 T CA 1.484 63.784 62.100 0.333 0.000 1.140 268 T CB -0.442 68.627 68.868 0.335 0.000 0.864 268 T HN 0.668 nan 8.240 nan 0.000 0.455 269 H N 1.025 120.353 119.070 0.430 0.000 2.395 269 H HA 0.099 4.655 4.556 -0.000 0.000 0.299 269 H C 2.580 177.998 175.328 0.150 0.000 1.070 269 H CA 1.202 57.362 56.048 0.187 0.000 1.356 269 H CB -0.009 29.726 29.762 -0.046 0.000 1.401 269 H HN 0.216 nan 8.280 nan 0.000 0.524 270 R N 0.523 121.156 120.500 0.221 0.000 2.115 270 R HA -0.069 4.271 4.340 -0.000 0.000 0.230 270 R C 2.642 178.966 176.300 0.041 0.000 1.111 270 R CA 0.565 56.740 56.100 0.124 0.000 0.976 270 R CB -0.184 30.189 30.300 0.121 0.000 0.870 270 R HN 0.327 nan 8.270 nan 0.000 0.445 271 L N 0.654 121.909 121.223 0.053 0.000 2.081 271 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 271 L C 1.838 178.657 176.870 -0.085 0.000 1.080 271 L CA 1.699 56.545 54.840 0.009 0.000 0.754 271 L CB -0.059 42.032 42.059 0.054 0.000 0.893 271 L HN 0.315 nan 8.230 nan 0.000 0.433 272 I N -2.815 117.636 120.570 -0.198 0.000 3.339 272 I HA -0.166 4.004 4.170 -0.000 0.000 0.285 272 I C 1.152 176.857 176.117 -0.687 0.000 1.201 272 I CA 0.463 61.463 61.300 -0.500 0.000 1.434 272 I CB 0.169 37.739 38.000 -0.718 0.000 1.152 272 I HN 0.109 nan 8.210 nan 0.000 0.443 273 Y N 0.714 120.873 120.300 -0.236 0.000 2.500 273 Y HA 0.485 5.035 4.550 -0.000 0.000 0.246 273 Y C 1.344 177.173 175.900 -0.118 0.000 1.146 273 Y CA 0.103 58.062 58.100 -0.234 0.000 1.230 273 Y CB 0.478 38.663 38.460 -0.459 0.000 1.214 273 Y HN 0.144 nan 8.280 nan 0.000 0.526 274 G N 1.410 110.225 108.800 0.026 0.000 2.642 274 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.231 274 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.231 274 G C 0.040 174.986 174.900 0.078 0.000 1.338 274 G CA -0.726 44.400 45.100 0.043 0.000 0.883 274 G HN 0.623 nan 8.290 nan 0.000 0.570 275 A N -0.087 122.769 122.820 0.059 0.000 2.466 275 A HA 0.527 4.847 4.320 -0.000 0.000 0.238 275 A C 0.964 178.587 177.584 0.064 0.000 1.074 275 A CA 1.193 53.264 52.037 0.058 0.000 0.774 275 A CB 0.095 19.116 19.000 0.036 0.000 1.015 275 A HN 0.821 nan 8.150 nan 0.000 0.498 276 K N 0.392 120.824 120.400 0.053 0.000 2.276 276 K HA 0.026 4.346 4.320 -0.000 0.000 0.259 276 K C 0.051 176.661 176.600 0.017 0.000 1.001 276 K CA -0.293 56.014 56.287 0.034 0.000 0.927 276 K CB 0.357 32.860 32.500 0.006 0.000 0.969 276 K HN 0.660 nan 8.250 nan 0.000 0.490 277 D N 1.341 121.743 120.400 0.004 0.000 2.357 277 D HA -0.180 4.460 4.640 -0.000 0.000 0.216 277 D C 0.348 176.644 176.300 -0.006 0.000 0.973 277 D CA 1.142 55.141 54.000 -0.003 0.000 0.912 277 D CB -0.139 40.653 40.800 -0.013 0.000 0.900 277 D HN 0.619 nan 8.370 nan 0.000 0.501 278 D N -0.860 119.535 120.400 -0.009 0.000 3.070 278 D HA -0.193 4.447 4.640 -0.000 0.000 0.220 278 D C 0.729 177.020 176.300 -0.015 0.000 1.176 278 D CA 1.127 55.120 54.000 -0.011 0.000 0.924 278 D CB -1.338 39.460 40.800 -0.004 0.000 1.124 278 D HN 0.291 nan 8.370 nan 0.000 0.411 279 S N -1.607 114.081 115.700 -0.019 0.000 2.720 279 S HA 0.364 4.834 4.470 -0.000 0.000 0.222 279 S C 1.958 176.541 174.600 -0.027 0.000 0.958 279 S CA 0.950 59.138 58.200 -0.020 0.000 0.943 279 S CB 0.196 63.384 63.200 -0.019 0.000 0.779 279 S HN 1.006 nan 8.310 nan 0.000 0.526 280 G N 0.692 109.473 108.800 -0.032 0.000 2.353 280 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.258 280 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.258 280 G C 0.132 174.997 174.900 -0.057 0.000 1.013 280 G CA 0.458 45.534 45.100 -0.040 0.000 0.622 280 G HN 0.630 nan 8.290 nan 0.000 0.535 281 Q N 0.419 120.186 119.800 -0.055 0.000 2.539 281 Q HA 0.372 4.712 4.340 -0.000 0.000 0.268 281 Q C 0.867 176.800 176.000 -0.112 0.000 1.109 281 Q CA 0.318 56.080 55.803 -0.068 0.000 0.968 281 Q CB 0.418 29.130 28.738 -0.044 0.000 1.309 281 Q HN 0.514 nan 8.270 nan 0.000 0.497 282 R N 0.112 120.514 120.500 -0.164 0.000 2.573 282 R HA 0.193 4.533 4.340 -0.000 0.000 0.272 282 R C -0.531 175.633 176.300 -0.227 0.000 1.009 282 R CA -0.473 55.422 56.100 -0.342 0.000 1.059 282 R CB 0.644 30.566 30.300 -0.630 0.000 1.112 282 R HN 0.724 nan 8.270 nan 0.000 0.517 283 Y N -0.640 119.619 120.300 -0.068 0.000 4.272 283 Y HA -0.283 4.267 4.550 -0.000 0.000 0.232 283 Y C 1.020 176.833 175.900 -0.145 0.000 1.149 283 Y CA -0.270 57.777 58.100 -0.088 0.000 1.961 283 Y CB -1.884 36.542 38.460 -0.056 0.000 1.611 283 Y HN 0.593 nan 8.280 nan 0.000 0.682 284 L N -0.712 120.469 121.223 -0.071 0.000 2.156 284 L HA 0.074 4.414 4.340 -0.000 0.000 0.208 284 L C 1.616 178.254 176.870 -0.386 0.000 1.095 284 L CA 0.988 55.739 54.840 -0.148 0.000 0.770 284 L CB -0.101 41.897 42.059 -0.101 0.000 0.914 284 L HN 0.419 nan 8.230 nan 0.000 0.439 285 A N -1.967 120.582 122.820 -0.453 0.000 2.344 285 A HA 0.447 4.767 4.320 -0.000 0.000 0.307 285 A C -1.165 176.163 177.584 -0.427 0.000 1.151 285 A CA -0.634 50.834 52.037 -0.947 0.000 0.842 285 A CB 0.431 19.156 19.000 -0.459 0.000 1.350 285 A HN 0.019 nan 8.150 nan 0.000 0.459 286 W N 1.171 122.343 121.300 -0.213 0.000 2.170 286 W HA 0.393 5.053 4.660 0.000 0.000 0.342 286 W C 0.774 177.276 176.519 -0.029 0.000 1.294 286 W CA 0.558 57.896 57.345 -0.011 0.000 1.246 286 W CB 0.422 30.024 29.460 0.237 0.000 1.156 286 W HN 0.910 nan 8.180 nan 0.000 0.572 287 S N -0.248 115.470 115.700 0.030 0.000 2.851 287 S HA 0.623 5.093 4.470 -0.000 0.000 0.313 287 S C 0.873 175.187 174.600 -0.476 0.000 1.163 287 S CA -0.263 57.914 58.200 -0.039 0.000 0.850 287 S CB 1.232 64.510 63.200 0.129 0.000 1.245 287 S HN 0.513 nan 8.310 nan 0.000 0.558 288 G N -0.339 108.395 108.800 -0.111 0.000 2.462 288 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.220 288 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.220 288 G C 0.905 175.703 174.900 -0.170 0.000 1.121 288 G CA 1.060 46.134 45.100 -0.043 0.000 0.758 288 G HN 0.830 nan 8.290 nan 0.000 0.559 289 H N -0.568 118.360 119.070 -0.237 0.000 2.539 289 H HA 0.299 4.855 4.556 -0.000 0.000 0.269 289 H C 2.591 177.732 175.328 -0.310 0.000 0.980 289 H CA 0.528 56.452 56.048 -0.207 0.000 1.152 289 H CB 0.545 30.239 29.762 -0.114 0.000 1.407 289 H HN 0.257 nan 8.280 nan 0.000 0.564 290 S N -0.037 115.422 115.700 -0.401 0.000 2.370 290 S HA -0.210 4.260 4.470 -0.000 0.000 0.226 290 S C 2.371 176.868 174.600 -0.172 0.000 1.033 290 S CA 1.063 59.076 58.200 -0.312 0.000 1.011 290 S CB -0.226 62.746 63.200 -0.380 0.000 0.852 290 S HN 0.613 nan 8.310 nan 0.000 0.457 291 A N 1.416 124.115 122.820 -0.202 0.000 1.968 291 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 291 A C 2.127 179.707 177.584 -0.006 0.000 1.169 291 A CA 0.962 53.062 52.037 0.104 0.000 0.638 291 A CB -0.350 18.740 19.000 0.150 0.000 0.812 291 A HN 0.368 nan 8.150 nan 0.000 0.446 292 R N -0.594 119.827 120.500 -0.133 0.000 2.070 292 R HA -0.097 4.243 4.340 -0.000 0.000 0.233 292 R C 2.097 178.379 176.300 -0.029 0.000 1.137 292 R CA 1.636 57.681 56.100 -0.091 0.000 0.945 292 R CB -0.618 29.582 30.300 -0.167 0.000 0.845 292 R HN 0.366 nan 8.270 nan 0.000 0.430 293 V N 0.185 119.953 119.914 -0.242 0.000 2.252 293 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 293 V C 2.381 178.393 176.094 -0.136 0.000 1.056 293 V CA 2.221 64.248 62.300 -0.455 0.000 1.022 293 V CB -1.109 30.375 31.823 -0.566 0.000 0.641 293 V HN 0.614 nan 8.190 nan 0.000 0.445 294 G N -0.639 108.146 108.800 -0.025 0.000 2.418 294 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 294 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 294 G C 1.744 176.725 174.900 0.135 0.000 1.158 294 G CA 1.094 46.244 45.100 0.084 0.000 0.771 294 G HN 0.640 nan 8.290 nan 0.000 0.545 295 A N 1.072 123.928 122.820 0.061 0.000 1.930 295 A HA 0.335 4.655 4.320 -0.000 0.000 0.217 295 A C 2.805 180.381 177.584 -0.013 0.000 1.175 295 A CA 2.063 54.021 52.037 -0.132 0.000 0.627 295 A CB -0.706 18.048 19.000 -0.409 0.000 0.815 295 A HN 0.752 nan 8.150 nan 0.000 0.443 296 A N 0.001 122.861 122.820 0.068 0.000 1.902 296 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 296 A C 2.245 179.855 177.584 0.042 0.000 1.181 296 A CA 1.632 53.723 52.037 0.089 0.000 0.623 296 A CB -0.442 18.616 19.000 0.095 0.000 0.818 296 A HN 0.553 nan 8.150 nan 0.000 0.443 297 R N -0.365 120.160 120.500 0.042 0.000 2.075 297 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 297 R C 1.610 177.937 176.300 0.045 0.000 1.126 297 R CA 1.414 57.537 56.100 0.040 0.000 0.963 297 R CB -0.329 29.996 30.300 0.041 0.000 0.858 297 R HN 0.483 nan 8.270 nan 0.000 0.435 298 D N 0.429 120.868 120.400 0.066 0.000 2.144 298 D HA -0.138 4.501 4.640 -0.000 0.000 0.200 298 D C 1.913 178.244 176.300 0.051 0.000 0.978 298 D CA 1.267 55.314 54.000 0.077 0.000 0.833 298 D CB -0.050 40.840 40.800 0.150 0.000 0.961 298 D HN 0.222 nan 8.370 nan 0.000 0.470 299 M N 0.617 120.238 119.600 0.034 0.000 2.117 299 M HA -0.126 4.354 4.480 -0.000 0.000 0.262 299 M C 2.352 178.665 176.300 0.023 0.000 1.065 299 M CA 1.261 56.576 55.300 0.025 0.000 1.114 299 M CB -0.156 32.459 32.600 0.025 0.000 1.361 299 M HN -0.037 nan 8.290 nan 0.000 0.408 300 A N 0.527 123.358 122.820 0.019 0.000 1.908 300 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 300 A C 2.127 179.719 177.584 0.013 0.000 1.181 300 A CA 1.651 53.694 52.037 0.010 0.000 0.627 300 A CB -0.647 18.354 19.000 0.002 0.000 0.818 300 A HN 0.431 nan 8.150 nan 0.000 0.445 301 R N -0.642 119.870 120.500 0.020 0.000 2.091 301 R HA -0.098 4.242 4.340 -0.000 0.000 0.238 301 R C 2.280 178.592 176.300 0.020 0.000 1.136 301 R CA 1.266 57.378 56.100 0.021 0.000 0.959 301 R CB -0.452 29.865 30.300 0.027 0.000 0.856 301 R HN 0.497 nan 8.270 nan 0.000 0.437 302 A N -0.103 122.732 122.820 0.024 0.000 2.209 302 A HA 0.114 4.434 4.320 -0.000 0.000 0.212 302 A C 1.457 179.051 177.584 0.017 0.000 1.158 302 A CA 1.034 53.085 52.037 0.023 0.000 0.742 302 A CB -0.241 18.776 19.000 0.028 0.000 0.790 302 A HN 0.521 nan 8.150 nan 0.000 0.472 303 G N -1.716 107.092 108.800 0.014 0.000 2.141 303 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.242 303 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.242 303 G C 0.178 175.084 174.900 0.010 0.000 0.982 303 G CA 0.015 45.121 45.100 0.010 0.000 0.662 303 G HN 0.808 nan 8.290 nan 0.000 0.527 304 V N 1.832 121.754 119.914 0.013 0.000 2.617 304 V HA 0.297 4.417 4.120 -0.000 0.000 0.304 304 V C 1.431 177.532 176.094 0.012 0.000 1.040 304 V CA 0.673 62.982 62.300 0.015 0.000 1.149 304 V CB 1.059 32.894 31.823 0.019 0.000 0.914 304 V HN 0.512 nan 8.190 nan 0.000 0.487 305 S N 5.579 121.286 115.700 0.012 0.000 2.558 305 S HA 0.071 4.541 4.470 -0.000 0.000 0.291 305 S C 1.485 176.092 174.600 0.012 0.000 1.306 305 S CA -0.634 57.572 58.200 0.009 0.000 1.056 305 S CB 0.392 63.599 63.200 0.011 0.000 0.836 305 S HN 0.536 nan 8.310 nan 0.000 0.504 306 I N 3.734 124.305 120.570 0.002 0.000 2.145 306 I HA -0.135 4.035 4.170 -0.000 0.000 0.244 306 I C -0.628 175.500 176.117 0.020 0.000 1.075 306 I CA 1.467 62.764 61.300 -0.004 0.000 1.332 306 I CB -2.989 34.998 38.000 -0.022 0.000 1.033 306 I HN 0.471 nan 8.210 nan 0.000 0.410 307 P HA -0.160 nan 4.420 nan 0.000 0.216 307 P C 1.595 178.926 177.300 0.053 0.000 1.150 307 P CA 1.494 64.616 63.100 0.036 0.000 0.837 307 P CB -0.018 31.696 31.700 0.024 0.000 0.786 308 E N -0.996 119.230 120.200 0.044 0.000 2.158 308 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 308 E C 1.982 178.626 176.600 0.074 0.000 0.982 308 E CA 0.548 56.976 56.400 0.047 0.000 0.823 308 E CB -0.429 29.290 29.700 0.031 0.000 0.766 308 E HN 0.234 nan 8.360 nan 0.000 0.468 309 I N 0.616 121.237 120.570 0.086 0.000 2.286 309 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 309 I C 2.375 178.668 176.117 0.294 0.000 1.115 309 I CA 1.092 62.478 61.300 0.144 0.000 1.392 309 I CB -0.152 37.896 38.000 0.080 0.000 1.065 309 I HN 0.171 nan 8.210 nan 0.000 0.418 310 M N -0.391 119.356 119.600 0.244 0.000 2.175 310 M HA -0.208 4.272 4.480 -0.000 0.000 0.264 310 M C 2.409 178.865 176.300 0.259 0.000 1.063 310 M CA 1.506 57.024 55.300 0.364 0.000 1.119 310 M CB -0.394 32.330 32.600 0.207 0.000 1.377 310 M HN 0.239 nan 8.290 nan 0.000 0.415 311 Q N 0.588 120.468 119.800 0.133 0.000 2.119 311 Q HA -0.129 4.211 4.340 -0.000 0.000 0.201 311 Q C 1.990 177.996 176.000 0.011 0.000 0.972 311 Q CA 1.895 57.731 55.803 0.055 0.000 0.847 311 Q CB -0.146 28.613 28.738 0.036 0.000 0.903 311 Q HN 0.531 nan 8.270 nan 0.000 0.433 312 A N -0.302 122.542 122.820 0.039 0.000 1.972 312 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 312 A C 1.916 179.414 177.584 -0.144 0.000 1.169 312 A CA 1.687 53.712 52.037 -0.020 0.000 0.635 312 A CB -0.560 18.456 19.000 0.027 0.000 0.810 312 A HN 0.476 nan 8.150 nan 0.000 0.446 313 G N -2.712 105.935 108.800 -0.255 0.000 3.575 313 G HA2 0.414 4.374 3.960 -0.000 0.000 0.273 313 G HA3 0.414 4.374 3.960 -0.000 0.000 0.273 313 G C 1.007 175.368 174.900 -0.898 0.000 1.053 313 G CA 0.452 45.030 45.100 -0.870 0.000 0.803 313 G HN 1.514 nan 8.290 nan 0.000 0.528 314 G N -0.579 107.985 108.800 -0.394 0.000 2.166 314 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 314 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 314 G C 0.478 175.285 174.900 -0.156 0.000 0.986 314 G CA 0.057 45.007 45.100 -0.250 0.000 0.683 314 G HN 0.303 nan 8.290 nan 0.000 0.527 315 W N -0.180 121.127 121.300 0.011 0.000 2.190 315 W HA 0.490 5.150 4.660 -0.000 0.000 0.330 315 W C 1.080 177.599 176.519 -0.000 0.000 1.299 315 W CA 0.748 58.099 57.345 0.010 0.000 1.215 315 W CB 0.545 30.011 29.460 0.011 0.000 1.147 315 W HN 0.071 nan 8.180 nan 0.000 0.563 316 T N 0.421 115.111 114.554 0.227 0.000 2.954 316 T HA -0.077 4.273 4.350 -0.000 0.000 0.252 316 T C 0.327 175.081 174.700 0.090 0.000 0.983 316 T CA -0.136 62.038 62.100 0.123 0.000 0.941 316 T CB 0.134 69.048 68.868 0.077 0.000 1.141 316 T HN 0.188 nan 8.240 nan 0.000 0.500 317 N N 2.275 121.037 118.700 0.103 0.000 2.462 317 N HA 0.209 4.949 4.740 -0.000 0.000 0.242 317 N C 1.002 176.489 175.510 -0.039 0.000 1.010 317 N CA -0.205 52.863 53.050 0.030 0.000 0.939 317 N CB 1.304 39.807 38.487 0.026 0.000 1.127 317 N HN -0.100 nan 8.380 nan 0.000 0.509 318 V N 4.231 124.107 119.914 -0.063 0.000 2.568 318 V HA -0.221 3.899 4.120 -0.000 0.000 0.253 318 V C 1.305 177.275 176.094 -0.206 0.000 1.072 318 V CA 1.981 64.204 62.300 -0.128 0.000 1.084 318 V CB -0.598 31.173 31.823 -0.086 0.000 0.676 318 V HN 0.742 nan 8.190 nan 0.000 0.469 319 N N -0.160 118.439 118.700 -0.169 0.000 2.289 319 N HA -0.100 4.640 4.740 -0.000 0.000 0.184 319 N C 1.656 176.987 175.510 -0.300 0.000 1.016 319 N CA 1.557 54.492 53.050 -0.192 0.000 0.872 319 N CB -0.211 38.199 38.487 -0.129 0.000 0.973 319 N HN 0.505 nan 8.380 nan 0.000 0.433 320 I N 0.102 120.458 120.570 -0.357 0.000 2.202 320 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 320 I C 2.052 177.556 176.117 -1.021 0.000 1.091 320 I CA 0.805 61.761 61.300 -0.574 0.000 1.368 320 I CB -0.324 37.463 38.000 -0.355 0.000 1.058 320 I HN -0.021 nan 8.210 nan 0.000 0.410 321 V N 0.641 119.994 119.914 -0.934 0.000 2.287 321 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 321 V C 2.611 178.387 176.094 -0.530 0.000 1.053 321 V CA 1.686 63.453 62.300 -0.888 0.000 1.027 321 V CB -0.501 30.897 31.823 -0.709 0.000 0.646 321 V HN 0.367 nan 8.190 nan 0.000 0.447 322 M N -0.169 119.197 119.600 -0.389 0.000 2.080 322 M HA -0.213 4.267 4.480 -0.000 0.000 0.260 322 M C 2.001 178.168 176.300 -0.223 0.000 1.068 322 M CA 1.692 56.847 55.300 -0.242 0.000 1.109 322 M CB -1.874 30.616 32.600 -0.184 0.000 1.342 322 M HN 0.484 nan 8.290 nan 0.000 0.405 323 N N -0.863 117.649 118.700 -0.314 0.000 2.258 323 N HA -0.214 4.526 4.740 -0.000 0.000 0.187 323 N C 1.395 176.851 175.510 -0.091 0.000 1.012 323 N CA 1.011 53.921 53.050 -0.232 0.000 0.870 323 N CB -0.061 38.242 38.487 -0.306 0.000 0.977 323 N HN 0.298 nan 8.380 nan 0.000 0.434 324 Y N 0.511 120.721 120.300 -0.151 0.000 2.314 324 Y HA 0.091 4.641 4.550 -0.000 0.000 0.294 324 Y C 1.983 177.824 175.900 -0.099 0.000 1.119 324 Y CA 0.210 58.234 58.100 -0.126 0.000 1.179 324 Y CB -0.270 38.091 38.460 -0.164 0.000 1.025 324 Y HN 0.128 nan 8.280 nan 0.000 0.541 325 I N -1.220 119.369 120.570 0.033 0.000 4.018 325 I HA 0.214 4.384 4.170 -0.000 0.000 0.337 325 I C 1.864 177.971 176.117 -0.017 0.000 1.327 325 I CA 0.038 61.339 61.300 0.003 0.000 1.100 325 I CB -0.108 37.876 38.000 -0.026 0.000 1.025 325 I HN -0.072 nan 8.210 nan 0.000 0.396 326 R N 2.126 122.608 120.500 -0.031 0.000 2.285 326 R HA -0.042 4.297 4.340 -0.000 0.000 0.213 326 R C 0.822 177.110 176.300 -0.019 0.000 1.068 326 R CA 1.286 57.365 56.100 -0.035 0.000 1.004 326 R CB -0.781 29.489 30.300 -0.051 0.000 0.873 326 R HN 0.526 nan 8.270 nan 0.000 0.467 327 N N 1.136 119.831 118.700 -0.008 0.000 2.279 327 N HA 0.082 4.822 4.740 -0.000 0.000 0.226 327 N C -0.463 175.048 175.510 0.002 0.000 1.126 327 N CA -0.177 52.871 53.050 -0.003 0.000 0.846 327 N CB 0.228 38.716 38.487 0.002 0.000 1.050 327 N HN 0.216 nan 8.380 nan 0.000 0.502 328 L N 0.070 121.293 121.223 -0.000 0.000 2.334 328 L HA 0.302 4.642 4.340 -0.000 0.000 0.275 328 L C 0.979 177.849 176.870 -0.001 0.000 1.036 328 L CA -0.765 54.077 54.840 0.003 0.000 0.807 328 L CB 1.434 43.496 42.059 0.005 0.000 1.231 328 L HN -0.065 nan 8.230 nan 0.000 0.438 329 D N 0.359 120.760 120.400 0.002 0.000 2.182 329 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 329 D C 1.858 178.157 176.300 -0.001 0.000 0.986 329 D CA 1.826 55.827 54.000 0.000 0.000 0.847 329 D CB 0.266 41.068 40.800 0.003 0.000 0.942 329 D HN 0.681 nan 8.370 nan 0.000 0.467 330 S N 0.372 116.071 115.700 -0.001 0.000 2.515 330 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 330 S C 1.280 175.876 174.600 -0.007 0.000 0.987 330 S CA 0.555 58.754 58.200 -0.002 0.000 0.936 330 S CB 0.164 63.364 63.200 0.000 0.000 0.766 330 S HN 0.096 nan 8.310 nan 0.000 0.528 331 E N 1.627 121.821 120.200 -0.010 0.000 2.548 331 E HA 0.110 4.460 4.350 -0.000 0.000 0.206 331 E C 1.266 177.856 176.600 -0.017 0.000 1.005 331 E CA 0.602 56.992 56.400 -0.017 0.000 0.951 331 E CB -0.051 29.635 29.700 -0.023 0.000 1.035 331 E HN 0.815 nan 8.360 nan 0.000 0.470 332 T N -1.508 113.038 114.554 -0.013 0.000 3.007 332 T HA 0.196 4.546 4.350 -0.000 0.000 0.270 332 T C 1.150 175.842 174.700 -0.014 0.000 1.107 332 T CA 0.543 62.635 62.100 -0.012 0.000 1.118 332 T CB 0.039 68.902 68.868 -0.009 0.000 0.889 332 T HN 0.282 nan 8.240 nan 0.000 0.506 333 G N 0.098 108.890 108.800 -0.014 0.000 2.603 333 G HA2 0.260 4.220 3.960 -0.000 0.000 0.686 333 G HA3 0.260 4.220 3.960 -0.000 0.000 0.686 333 G C 0.589 175.482 174.900 -0.011 0.000 1.286 333 G CA -0.400 44.691 45.100 -0.014 0.000 0.871 333 G HN 0.762 nan 8.290 nan 0.000 0.568 334 A N -0.411 122.402 122.820 -0.011 0.000 1.968 334 A HA 0.197 4.517 4.320 -0.000 0.000 0.217 334 A C 2.527 180.106 177.584 -0.008 0.000 1.169 334 A CA 2.517 54.548 52.037 -0.009 0.000 0.638 334 A CB -0.324 18.670 19.000 -0.009 0.000 0.812 334 A HN 0.748 nan 8.150 nan 0.000 0.446 335 M N -0.405 119.190 119.600 -0.009 0.000 2.175 335 M HA -0.062 4.418 4.480 -0.000 0.000 0.264 335 M C 2.145 178.441 176.300 -0.007 0.000 1.063 335 M CA 1.146 56.441 55.300 -0.008 0.000 1.119 335 M CB -1.216 31.379 32.600 -0.009 0.000 1.377 335 M HN 0.236 nan 8.290 nan 0.000 0.415 336 V N 0.005 119.914 119.914 -0.007 0.000 2.358 336 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 336 V C 2.536 178.627 176.094 -0.005 0.000 1.047 336 V CA 1.894 64.190 62.300 -0.006 0.000 1.035 336 V CB -0.843 30.976 31.823 -0.006 0.000 0.658 336 V HN 0.441 nan 8.190 nan 0.000 0.452 337 R N -0.217 120.280 120.500 -0.005 0.000 2.081 337 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 337 R C 2.154 178.452 176.300 -0.004 0.000 1.131 337 R CA 1.733 57.830 56.100 -0.004 0.000 0.960 337 R CB -0.352 29.945 30.300 -0.005 0.000 0.856 337 R HN 0.353 nan 8.270 nan 0.000 0.436 338 L N 0.504 121.724 121.223 -0.005 0.000 2.093 338 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 338 L C 2.136 179.004 176.870 -0.004 0.000 1.085 338 L CA 1.463 56.301 54.840 -0.004 0.000 0.755 338 L CB -0.329 41.728 42.059 -0.005 0.000 0.904 338 L HN 0.249 nan 8.230 nan 0.000 0.435 339 L N -1.335 119.886 121.223 -0.004 0.000 2.395 339 L HA -0.105 4.235 4.340 -0.000 0.000 0.218 339 L C 1.908 178.776 176.870 -0.003 0.000 1.130 339 L CA 0.692 55.530 54.840 -0.003 0.000 0.826 339 L CB -0.170 41.887 42.059 -0.004 0.000 0.941 339 L HN 0.303 nan 8.230 nan 0.000 0.451 340 E N -0.603 119.595 120.200 -0.003 0.000 2.479 340 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 340 E C -0.008 176.591 176.600 -0.002 0.000 1.049 340 E CA -0.007 56.392 56.400 -0.002 0.000 0.870 340 E CB 0.389 30.088 29.700 -0.002 0.000 0.944 340 E HN 0.506 nan 8.360 nan 0.000 0.492 341 D N 0.000 120.399 120.400 -0.002 0.000 6.856 341 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 341 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 341 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683