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 1xns_1_B DATA FIRST_RESID 20 DATA SEQUENCE SDEVRKNLMD MFRDRQAFSE HTWKMLLSVC RSWAAWCKLN NRKWFPAEPE DATA SEQUENCE DVRDYLLYLQ ARGLAVKTIQ QHLGQLNMLH RRSGLPRPSD SNAVSLVMRR DATA SEQUENCE IRKENVDAGE RAKQALAFER TDFDQVRSLM ENSDRCQDIR NLAFLGIAYN DATA SEQUENCE TLLRIAEIAR IRVKDISRTD GGRMLIHIGR TKTLVSTAGV 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 0.000 174.615 174.600 0.025 0.000 1.055 20 S CA 0.000 58.209 58.200 0.015 0.000 1.107 20 S CB 0.000 63.206 63.200 0.010 0.000 0.593 21 D N 2.072 122.485 120.400 0.022 0.000 2.123 21 D HA 0.006 4.649 4.640 0.004 0.000 0.200 21 D C 1.541 177.860 176.300 0.031 0.000 0.976 21 D CA 1.248 55.263 54.000 0.025 0.000 0.831 21 D CB 0.144 40.956 40.800 0.020 0.000 0.974 21 D HN 0.694 nan 8.370 nan 0.000 0.469 22 E N 0.187 120.405 120.200 0.030 0.000 2.110 22 E HA -0.127 4.225 4.350 0.004 0.000 0.193 22 E C 2.096 178.725 176.600 0.048 0.000 0.988 22 E CA 0.578 56.999 56.400 0.036 0.000 0.804 22 E CB 0.081 29.799 29.700 0.031 0.000 0.745 22 E HN 0.099 nan 8.360 nan 0.000 0.458 23 V N 0.838 120.783 119.914 0.053 0.000 2.358 23 V HA -0.228 3.894 4.120 0.004 0.000 0.246 23 V C 2.215 178.356 176.094 0.077 0.000 1.047 23 V CA 1.652 63.999 62.300 0.078 0.000 1.035 23 V CB -0.348 31.535 31.823 0.100 0.000 0.658 23 V HN 0.087 nan 8.190 nan 0.000 0.452 24 R N 0.315 120.852 120.500 0.061 0.000 2.091 24 R HA -0.136 4.206 4.340 0.004 0.000 0.238 24 R C 2.411 178.741 176.300 0.051 0.000 1.136 24 R CA 1.392 57.520 56.100 0.047 0.000 0.959 24 R CB -0.515 29.806 30.300 0.035 0.000 0.856 24 R HN 0.262 nan 8.270 nan 0.000 0.437 25 K N 0.486 120.918 120.400 0.054 0.000 2.002 25 K HA -0.073 4.250 4.320 0.004 0.000 0.209 25 K C 1.556 178.202 176.600 0.076 0.000 1.048 25 K CA 1.509 57.832 56.287 0.059 0.000 0.930 25 K CB -0.357 32.174 32.500 0.050 0.000 0.714 25 K HN 0.181 nan 8.250 nan 0.000 0.438 26 N N 1.179 119.925 118.700 0.076 0.000 2.043 26 N HA -0.188 4.554 4.740 0.004 0.000 0.193 26 N C 1.849 177.425 175.510 0.110 0.000 1.037 26 N CA 0.990 54.094 53.050 0.089 0.000 0.851 26 N CB -0.444 38.091 38.487 0.080 0.000 1.027 26 N HN 0.045 nan 8.380 nan 0.000 0.422 27 L N 1.206 122.486 121.223 0.095 0.000 2.042 27 L HA -0.046 4.296 4.340 0.004 0.000 0.210 27 L C 2.335 179.303 176.870 0.163 0.000 1.076 27 L CA 1.331 56.235 54.840 0.105 0.000 0.749 27 L CB -0.839 41.240 42.059 0.034 0.000 0.893 27 L HN 0.186 nan 8.230 nan 0.000 0.432 28 M N -1.092 118.585 119.600 0.129 0.000 2.159 28 M HA -0.193 4.289 4.480 0.004 0.000 0.263 28 M C 1.850 178.274 176.300 0.207 0.000 1.063 28 M CA 1.385 56.781 55.300 0.159 0.000 1.110 28 M CB -1.102 31.559 32.600 0.103 0.000 1.374 28 M HN 0.230 nan 8.290 nan 0.000 0.411 29 D N -0.072 120.427 120.400 0.166 0.000 2.117 29 D HA -0.146 4.496 4.640 0.004 0.000 0.198 29 D C 1.937 178.362 176.300 0.209 0.000 0.982 29 D CA 1.071 55.164 54.000 0.156 0.000 0.828 29 D CB -0.273 40.601 40.800 0.123 0.000 0.967 29 D HN 0.348 nan 8.370 nan 0.000 0.464 30 M N -0.569 119.195 119.600 0.272 0.000 2.159 30 M HA -0.167 4.315 4.480 0.004 0.000 0.263 30 M C 1.924 178.517 176.300 0.489 0.000 1.063 30 M CA 1.226 56.769 55.300 0.405 0.000 1.110 30 M CB -0.052 32.774 32.600 0.376 0.000 1.374 30 M HN -0.016 nan 8.290 nan 0.000 0.411 31 F N 0.472 120.575 119.950 0.255 0.000 2.206 31 F HA -0.037 4.493 4.527 0.004 0.000 0.298 31 F C 2.415 178.229 175.800 0.024 0.000 1.090 31 F CA 1.463 59.525 58.000 0.103 0.000 1.323 31 F CB -0.386 38.636 39.000 0.036 0.000 1.028 31 F HN 0.072 nan 8.300 nan 0.000 0.492 32 R N 0.198 120.733 120.500 0.059 0.000 2.091 32 R HA -0.143 4.200 4.340 0.004 0.000 0.238 32 R C 0.207 176.434 176.300 -0.121 0.000 1.136 32 R CA 1.880 57.949 56.100 -0.052 0.000 0.959 32 R CB -0.342 29.995 30.300 0.060 0.000 0.856 32 R HN 0.206 nan 8.270 nan 0.000 0.437 33 D N 0.204 120.592 120.400 -0.021 0.000 3.035 33 D HA 0.040 4.682 4.640 0.004 0.000 0.290 33 D C 0.690 177.025 176.300 0.059 0.000 1.360 33 D CA -0.093 53.897 54.000 -0.018 0.000 0.862 33 D CB 0.537 41.339 40.800 0.002 0.000 1.078 33 D HN 0.380 nan 8.370 nan 0.000 0.487 34 R N -0.046 120.443 120.500 -0.018 0.000 2.159 34 R HA -0.109 4.233 4.340 0.004 0.000 0.237 34 R C 1.125 177.561 176.300 0.227 0.000 1.131 34 R CA 0.692 56.884 56.100 0.154 0.000 0.982 34 R CB -0.226 29.685 30.300 -0.649 0.000 0.868 34 R HN 0.036 nan 8.270 nan 0.000 0.453 35 Q N 0.699 120.501 119.800 0.004 0.000 2.541 35 Q HA 0.076 4.418 4.340 0.004 0.000 0.215 35 Q C 1.791 177.786 176.000 -0.008 0.000 0.977 35 Q CA 1.071 56.874 55.803 0.001 0.000 0.934 35 Q CB 0.264 28.967 28.738 -0.059 0.000 0.988 35 Q HN 0.537 nan 8.270 nan 0.000 0.521 36 A N -0.356 122.416 122.820 -0.080 0.000 2.119 36 A HA 0.038 4.360 4.320 0.004 0.000 0.216 36 A C 0.367 177.665 177.584 -0.477 0.000 1.152 36 A CA 0.499 52.338 52.037 -0.331 0.000 0.708 36 A CB 0.069 18.745 19.000 -0.540 0.000 0.805 36 A HN 0.133 nan 8.150 nan 0.000 0.460 37 F N -0.978 119.081 119.950 0.183 0.000 2.507 37 F HA 0.509 5.038 4.527 0.003 0.000 0.327 37 F C 0.935 176.839 175.800 0.173 0.000 1.068 37 F CA -1.007 57.081 58.000 0.145 0.000 0.965 37 F CB 1.346 40.390 39.000 0.074 0.000 1.192 37 F HN -0.080 nan 8.300 nan 0.000 0.476 38 S N 1.496 117.372 115.700 0.293 0.000 2.563 38 S HA -0.023 4.450 4.470 0.004 0.000 0.284 38 S C 1.381 176.133 174.600 0.254 0.000 1.331 38 S CA -0.281 58.028 58.200 0.182 0.000 1.047 38 S CB 0.437 63.724 63.200 0.146 0.000 0.859 38 S HN 0.781 nan 8.310 nan 0.000 0.514 39 E N 3.873 124.138 120.200 0.108 0.000 2.265 39 E HA -0.238 4.114 4.350 0.004 0.000 0.196 39 E C 1.131 177.831 176.600 0.167 0.000 0.996 39 E CA 1.759 58.244 56.400 0.142 0.000 0.832 39 E CB -0.637 29.033 29.700 -0.051 0.000 0.756 39 E HN 0.963 nan 8.360 nan 0.000 0.491 40 H N 0.453 119.622 119.070 0.165 0.000 2.436 40 H HA 0.028 4.586 4.556 0.004 0.000 0.294 40 H C 2.011 177.385 175.328 0.075 0.000 1.048 40 H CA 1.527 57.640 56.048 0.109 0.000 1.353 40 H CB 0.228 30.036 29.762 0.077 0.000 1.414 40 H HN 0.137 nan 8.280 nan 0.000 0.536 41 T N 0.140 114.794 114.554 0.167 0.000 2.652 41 T HA -0.227 4.125 4.350 0.004 0.000 0.267 41 T C 1.446 176.073 174.700 -0.122 0.000 1.039 41 T CA 1.585 63.664 62.100 -0.034 0.000 1.153 41 T CB -0.467 68.325 68.868 -0.126 0.000 0.863 41 T HN 0.460 nan 8.240 nan 0.000 0.428 42 W N 1.286 122.618 121.300 0.053 0.000 2.338 42 W HA -0.060 4.602 4.660 0.004 0.000 0.304 42 W C 2.612 179.160 176.519 0.048 0.000 1.212 42 W CA 0.775 58.145 57.345 0.042 0.000 1.264 42 W CB -0.277 29.219 29.460 0.060 0.000 1.142 42 W HN 0.109 nan 8.180 nan 0.000 0.512 43 K N -0.461 120.112 120.400 0.289 0.000 2.044 43 K HA -0.195 4.127 4.320 0.004 0.000 0.210 43 K C 1.944 178.616 176.600 0.121 0.000 1.049 43 K CA 1.623 58.030 56.287 0.200 0.000 0.927 43 K CB -0.461 32.165 32.500 0.210 0.000 0.713 43 K HN -0.045 nan 8.250 nan 0.000 0.443 44 M N -0.142 119.505 119.600 0.078 0.000 2.334 44 M HA 0.010 4.493 4.480 0.004 0.000 0.266 44 M C 1.986 178.267 176.300 -0.033 0.000 1.082 44 M CA 0.884 56.192 55.300 0.014 0.000 1.141 44 M CB -0.792 31.810 32.600 0.003 0.000 1.380 44 M HN 0.192 nan 8.290 nan 0.000 0.440 45 L N 0.449 121.637 121.223 -0.059 0.000 1.978 45 L HA -0.291 4.051 4.340 0.004 0.000 0.218 45 L C 2.183 179.055 176.870 0.004 0.000 1.075 45 L CA 1.878 56.669 54.840 -0.080 0.000 0.767 45 L CB -0.457 41.490 42.059 -0.187 0.000 0.890 45 L HN 0.265 nan 8.230 nan 0.000 0.434 46 L N -1.298 119.969 121.223 0.073 0.000 2.141 46 L HA -0.197 4.145 4.340 0.004 0.000 0.209 46 L C 2.747 179.632 176.870 0.025 0.000 1.094 46 L CA 1.150 56.034 54.840 0.074 0.000 0.763 46 L CB -0.515 41.615 42.059 0.118 0.000 0.908 46 L HN 0.271 nan 8.230 nan 0.000 0.437 47 S N -0.323 115.387 115.700 0.017 0.000 2.357 47 S HA -0.116 4.356 4.470 0.004 0.000 0.221 47 S C 2.007 176.584 174.600 -0.038 0.000 1.031 47 S CA 1.022 59.224 58.200 0.003 0.000 0.982 47 S CB -0.068 63.137 63.200 0.010 0.000 0.853 47 S HN 0.150 nan 8.310 nan 0.000 0.458 48 V N 1.212 121.054 119.914 -0.120 0.000 2.332 48 V HA -0.234 3.888 4.120 0.004 0.000 0.248 48 V C 2.626 178.727 176.094 0.011 0.000 1.055 48 V CA 1.916 64.086 62.300 -0.217 0.000 1.038 48 V CB -1.028 30.627 31.823 -0.279 0.000 0.651 48 V HN 0.654 nan 8.190 nan 0.000 0.450 49 C N -0.696 118.626 119.300 0.038 0.000 2.413 49 C HA -0.154 4.308 4.460 0.004 0.000 0.277 49 C C 2.913 177.872 174.990 -0.051 0.000 1.265 49 C CA 1.083 60.144 59.018 0.071 0.000 1.752 49 C CB -1.229 26.522 27.740 0.018 0.000 1.998 49 C HN 0.486 nan 8.230 nan 0.000 0.489 50 R N 0.053 120.527 120.500 -0.043 0.000 2.092 50 R HA -0.115 4.227 4.340 0.004 0.000 0.231 50 R C 2.527 178.838 176.300 0.019 0.000 1.119 50 R CA 1.546 57.610 56.100 -0.060 0.000 0.970 50 R CB -0.337 29.951 30.300 -0.020 0.000 0.864 50 R HN 0.495 nan 8.270 nan 0.000 0.440 51 S N -0.077 115.702 115.700 0.132 0.000 2.371 51 S HA -0.138 4.334 4.470 0.004 0.000 0.224 51 S C 1.545 176.337 174.600 0.321 0.000 1.029 51 S CA 0.703 59.080 58.200 0.295 0.000 0.978 51 S CB -0.263 63.214 63.200 0.461 0.000 0.833 51 S HN 0.589 nan 8.310 nan 0.000 0.466 52 W N 2.130 123.408 121.300 -0.037 0.000 2.379 52 W HA -0.117 4.546 4.660 0.004 0.000 0.307 52 W C 2.210 178.688 176.519 -0.069 0.000 1.200 52 W CA 1.183 58.332 57.345 -0.326 0.000 1.297 52 W CB -0.735 28.569 29.460 -0.259 0.000 1.140 52 W HN 0.423 nan 8.180 nan 0.000 0.507 53 A N 1.425 124.076 122.820 -0.282 0.000 1.917 53 A HA -0.195 4.127 4.320 0.004 0.000 0.219 53 A C 2.146 179.547 177.584 -0.306 0.000 1.182 53 A CA 3.017 54.755 52.037 -0.497 0.000 0.633 53 A CB -1.345 17.273 19.000 -0.637 0.000 0.819 53 A HN 0.412 nan 8.150 nan 0.000 0.448 54 A N -2.031 120.708 122.820 -0.134 0.000 1.897 54 A HA -0.079 4.243 4.320 0.004 0.000 0.215 54 A C 1.994 179.551 177.584 -0.046 0.000 1.181 54 A CA 1.397 53.399 52.037 -0.058 0.000 0.620 54 A CB -0.837 18.193 19.000 0.051 0.000 0.821 54 A HN 0.853 nan 8.150 nan 0.000 0.443 55 W N 0.125 121.322 121.300 -0.171 0.000 2.388 55 W HA -0.196 4.466 4.660 0.004 0.000 0.294 55 W C 2.147 178.481 176.519 -0.308 0.000 1.212 55 W CA 1.680 58.909 57.345 -0.195 0.000 1.271 55 W CB -0.455 28.982 29.460 -0.038 0.000 1.126 55 W HN 0.344 nan 8.180 nan 0.000 0.535 56 C N 0.402 119.505 119.300 -0.328 0.000 2.425 56 C HA -0.151 4.312 4.460 0.004 0.000 0.277 56 C C 2.696 177.454 174.990 -0.387 0.000 1.280 56 C CA 1.596 60.332 59.018 -0.471 0.000 1.744 56 C CB -1.282 26.165 27.740 -0.489 0.000 1.989 56 C HN 0.403 nan 8.230 nan 0.000 0.491 57 K N 0.392 120.612 120.400 -0.299 0.000 2.062 57 K HA -0.109 4.213 4.320 0.004 0.000 0.205 57 K C 1.918 178.370 176.600 -0.246 0.000 1.051 57 K CA 0.953 57.107 56.287 -0.223 0.000 0.941 57 K CB -0.314 32.083 32.500 -0.171 0.000 0.719 57 K HN 0.312 nan 8.250 nan 0.000 0.440 58 L N 1.645 122.689 121.223 -0.299 0.000 2.261 58 L HA -0.116 4.226 4.340 0.004 0.000 0.216 58 L C 0.665 177.301 176.870 -0.390 0.000 1.114 58 L CA 1.665 56.316 54.840 -0.315 0.000 0.777 58 L CB -0.142 41.712 42.059 -0.342 0.000 0.910 58 L HN 0.240 nan 8.230 nan 0.000 0.440 59 N N -0.262 118.122 118.700 -0.527 0.000 2.238 59 N HA 0.019 4.762 4.740 0.004 0.000 0.235 59 N C -0.363 174.939 175.510 -0.346 0.000 1.209 59 N CA 0.060 52.798 53.050 -0.520 0.000 0.879 59 N CB -0.013 37.930 38.487 -0.906 0.000 1.136 59 N HN 0.364 nan 8.380 nan 0.000 0.517 60 N N 2.179 120.720 118.700 -0.265 0.000 2.666 60 N HA -0.199 4.543 4.740 0.004 0.000 0.274 60 N C -1.197 174.223 175.510 -0.150 0.000 1.043 60 N CA 0.721 53.667 53.050 -0.172 0.000 0.782 60 N CB -0.257 38.158 38.487 -0.120 0.000 0.912 60 N HN 0.264 nan 8.380 nan 0.000 0.556 61 R N 1.797 122.197 120.500 -0.166 0.000 2.628 61 R HA 0.257 4.599 4.340 0.004 0.000 0.288 61 R C -0.252 176.031 176.300 -0.029 0.000 0.980 61 R CA -0.843 55.199 56.100 -0.097 0.000 0.891 61 R CB 1.404 31.627 30.300 -0.129 0.000 1.188 61 R HN 0.190 nan 8.270 nan 0.000 0.450 62 K N 3.302 123.721 120.400 0.032 0.000 2.436 62 K HA -0.039 4.284 4.320 0.004 0.000 0.282 62 K C 1.059 177.742 176.600 0.140 0.000 1.044 62 K CA 0.206 56.535 56.287 0.071 0.000 1.028 62 K CB 0.524 33.047 32.500 0.039 0.000 0.919 62 K HN 0.675 nan 8.250 nan 0.000 0.474 63 W N 6.599 127.913 121.300 0.024 0.000 2.576 63 W HA -0.112 4.550 4.660 0.003 0.000 0.275 63 W C 0.737 177.545 176.519 0.482 0.000 1.241 63 W CA -0.072 57.309 57.345 0.060 0.000 1.328 63 W CB -0.446 28.917 29.460 -0.161 0.000 1.092 63 W HN 0.452 nan 8.180 nan 0.000 0.586 64 F N 3.571 122.981 119.950 -0.900 0.000 2.153 64 F HA 0.303 4.832 4.527 0.004 0.000 0.276 64 F C -1.592 174.084 175.800 -0.208 0.000 1.340 64 F CA -1.326 56.128 58.000 -0.911 0.000 1.094 64 F CB -1.861 36.478 39.000 -1.102 0.000 0.964 64 F HN -0.430 nan 8.300 nan 0.000 0.522 65 P HA 0.098 nan 4.420 nan 0.000 0.255 65 P C -1.450 175.816 177.300 -0.056 0.000 1.173 65 P CA 0.421 63.142 63.100 -0.632 0.000 0.780 65 P CB -0.323 31.078 31.700 -0.499 0.000 0.758 66 A N 3.503 126.469 122.820 0.243 0.000 2.328 66 A HA 0.305 4.627 4.320 0.004 0.000 0.284 66 A C 0.327 177.946 177.584 0.058 0.000 1.160 66 A CA -0.330 51.870 52.037 0.272 0.000 0.818 66 A CB 0.113 19.277 19.000 0.273 0.000 1.087 66 A HN 0.337 nan 8.150 nan 0.000 0.504 67 E N 3.024 123.317 120.200 0.156 0.000 2.316 67 E HA 0.298 4.650 4.350 0.004 0.000 0.275 67 E C -1.719 174.923 176.600 0.071 0.000 1.029 67 E CA -1.906 54.547 56.400 0.089 0.000 0.871 67 E CB 0.846 30.625 29.700 0.132 0.000 1.022 67 E HN 0.355 nan 8.360 nan 0.000 0.418 68 P HA -0.228 nan 4.420 nan 0.000 0.217 68 P C 0.632 177.956 177.300 0.040 0.000 1.162 68 P CA 1.366 64.456 63.100 -0.017 0.000 0.901 68 P CB 0.301 31.986 31.700 -0.026 0.000 0.793 69 E N -0.630 119.614 120.200 0.073 0.000 2.110 69 E HA -0.170 4.182 4.350 0.004 0.000 0.193 69 E C 1.646 178.356 176.600 0.183 0.000 0.988 69 E CA 1.132 57.594 56.400 0.104 0.000 0.804 69 E CB -0.816 28.943 29.700 0.099 0.000 0.745 69 E HN 0.327 nan 8.360 nan 0.000 0.458 70 D N 0.324 120.881 120.400 0.262 0.000 2.097 70 D HA -0.103 4.539 4.640 0.004 0.000 0.197 70 D C 2.153 178.680 176.300 0.378 0.000 0.984 70 D CA 0.663 54.945 54.000 0.469 0.000 0.826 70 D CB -0.277 40.885 40.800 0.604 0.000 0.973 70 D HN -0.017 nan 8.370 nan 0.000 0.460 71 V N 0.845 120.897 119.914 0.230 0.000 2.392 71 V HA -0.247 3.876 4.120 0.004 0.000 0.249 71 V C 2.523 178.627 176.094 0.016 0.000 1.059 71 V CA 1.610 63.911 62.300 0.002 0.000 1.051 71 V CB -0.414 31.306 31.823 -0.171 0.000 0.658 71 V HN 0.150 nan 8.190 nan 0.000 0.455 72 R N -0.140 120.381 120.500 0.035 0.000 2.073 72 R HA -0.175 4.168 4.340 0.004 0.000 0.234 72 R C 2.145 178.464 176.300 0.031 0.000 1.134 72 R CA 1.911 58.023 56.100 0.020 0.000 0.952 72 R CB -0.358 29.962 30.300 0.034 0.000 0.850 72 R HN 0.500 nan 8.270 nan 0.000 0.433 73 D N -0.576 119.881 120.400 0.095 0.000 2.149 73 D HA -0.214 4.429 4.640 0.004 0.000 0.198 73 D C 1.547 177.825 176.300 -0.037 0.000 0.990 73 D CA 1.147 55.238 54.000 0.151 0.000 0.839 73 D CB -0.255 40.806 40.800 0.434 0.000 0.948 73 D HN 0.302 nan 8.370 nan 0.000 0.460 74 Y N 1.265 121.249 120.300 -0.526 0.000 2.220 74 Y HA -0.032 4.520 4.550 0.004 0.000 0.291 74 Y C 2.153 177.908 175.900 -0.242 0.000 1.129 74 Y CA 0.949 58.573 58.100 -0.792 0.000 1.161 74 Y CB -0.413 37.596 38.460 -0.752 0.000 0.997 74 Y HN -0.110 nan 8.280 nan 0.000 0.522 75 L N -0.422 120.624 121.223 -0.294 0.000 2.083 75 L HA -0.231 4.111 4.340 0.004 0.000 0.209 75 L C 2.358 179.092 176.870 -0.226 0.000 1.083 75 L CA 1.215 55.869 54.840 -0.310 0.000 0.752 75 L CB -0.664 41.297 42.059 -0.165 0.000 0.899 75 L HN 0.274 nan 8.230 nan 0.000 0.433 76 L N -1.376 119.782 121.223 -0.109 0.000 2.201 76 L HA -0.235 4.107 4.340 0.004 0.000 0.212 76 L C 2.543 179.410 176.870 -0.005 0.000 1.105 76 L CA 0.982 55.799 54.840 -0.039 0.000 0.775 76 L CB -0.479 41.597 42.059 0.029 0.000 0.913 76 L HN 0.276 nan 8.230 nan 0.000 0.440 77 Y N 0.144 120.357 120.300 -0.144 0.000 2.314 77 Y HA -0.071 4.482 4.550 0.004 0.000 0.294 77 Y C 2.143 177.952 175.900 -0.152 0.000 1.119 77 Y CA 0.977 59.035 58.100 -0.070 0.000 1.179 77 Y CB -0.101 38.380 38.460 0.034 0.000 1.025 77 Y HN -0.039 nan 8.280 nan 0.000 0.541 78 L N 0.406 121.305 121.223 -0.541 0.000 2.017 78 L HA -0.253 4.089 4.340 0.004 0.000 0.208 78 L C 2.716 179.342 176.870 -0.407 0.000 1.073 78 L CA 1.956 56.425 54.840 -0.620 0.000 0.745 78 L CB -0.770 40.894 42.059 -0.659 0.000 0.894 78 L HN 0.303 nan 8.230 nan 0.000 0.432 79 Q N 0.110 119.738 119.800 -0.286 0.000 2.112 79 Q HA -0.265 4.077 4.340 0.004 0.000 0.206 79 Q C 2.171 178.076 176.000 -0.159 0.000 0.987 79 Q CA 2.105 57.796 55.803 -0.187 0.000 0.858 79 Q CB -0.089 28.573 28.738 -0.127 0.000 0.905 79 Q HN 0.552 nan 8.270 nan 0.000 0.420 80 A N 0.374 123.105 122.820 -0.148 0.000 2.119 80 A HA -0.075 4.248 4.320 0.004 0.000 0.217 80 A C 1.749 179.258 177.584 -0.125 0.000 1.153 80 A CA 0.679 52.664 52.037 -0.087 0.000 0.692 80 A CB -0.194 18.807 19.000 0.001 0.000 0.799 80 A HN 0.300 nan 8.150 nan 0.000 0.458 81 R N -1.051 119.302 120.500 -0.244 0.000 2.313 81 R HA 0.161 4.503 4.340 0.004 0.000 0.199 81 R C 1.118 177.324 176.300 -0.157 0.000 0.958 81 R CA 0.495 56.461 56.100 -0.223 0.000 1.047 81 R CB -0.127 29.964 30.300 -0.349 0.000 0.955 81 R HN 0.634 nan 8.270 nan 0.000 0.481 82 G N 1.274 109.988 108.800 -0.144 0.000 2.149 82 G HA2 -0.260 3.702 3.960 0.004 0.000 0.235 82 G HA3 -0.260 3.702 3.960 0.004 0.000 0.235 82 G C 0.018 174.845 174.900 -0.122 0.000 1.018 82 G CA -0.278 44.755 45.100 -0.110 0.000 0.728 82 G HN 0.157 nan 8.290 nan 0.000 0.508 83 L N 0.303 121.427 121.223 -0.165 0.000 2.418 83 L HA 0.635 4.977 4.340 0.004 0.000 0.265 83 L C 1.382 178.169 176.870 -0.139 0.000 1.143 83 L CA -0.331 54.409 54.840 -0.167 0.000 0.809 83 L CB 0.992 42.905 42.059 -0.244 0.000 1.124 83 L HN 0.378 nan 8.230 nan 0.000 0.456 84 A N 2.105 124.857 122.820 -0.113 0.000 2.483 84 A HA 0.162 4.484 4.320 0.004 0.000 0.238 84 A C 1.201 178.728 177.584 -0.095 0.000 1.070 84 A CA -0.384 51.602 52.037 -0.085 0.000 0.770 84 A CB 0.518 19.481 19.000 -0.061 0.000 1.008 84 A HN 0.611 nan 8.150 nan 0.000 0.497 85 V N 2.061 121.930 119.914 -0.075 0.000 2.392 85 V HA -0.244 3.878 4.120 0.004 0.000 0.249 85 V C 2.511 178.565 176.094 -0.067 0.000 1.059 85 V CA 2.641 64.896 62.300 -0.074 0.000 1.051 85 V CB -0.743 31.046 31.823 -0.056 0.000 0.658 85 V HN 1.006 nan 8.190 nan 0.000 0.455 86 K N -0.720 119.650 120.400 -0.051 0.000 2.155 86 K HA -0.129 4.193 4.320 0.004 0.000 0.203 86 K C 2.323 178.905 176.600 -0.030 0.000 1.052 86 K CA 1.505 57.772 56.287 -0.034 0.000 0.948 86 K CB -0.323 32.165 32.500 -0.021 0.000 0.728 86 K HN 0.485 nan 8.250 nan 0.000 0.448 87 T N 0.072 114.596 114.554 -0.049 0.000 2.904 87 T HA -0.020 4.332 4.350 0.004 0.000 0.267 87 T C 1.672 176.321 174.700 -0.085 0.000 1.059 87 T CA 0.937 63.013 62.100 -0.041 0.000 1.137 87 T CB -0.105 68.718 68.868 -0.075 0.000 0.879 87 T HN 0.137 nan 8.240 nan 0.000 0.467 88 I N 0.625 121.101 120.570 -0.156 0.000 2.315 88 I HA -0.144 4.028 4.170 0.004 0.000 0.248 88 I C 2.786 178.859 176.117 -0.073 0.000 1.117 88 I CA 1.225 62.407 61.300 -0.197 0.000 1.404 88 I CB -0.391 37.486 38.000 -0.205 0.000 1.071 88 I HN 0.361 nan 8.210 nan 0.000 0.419 89 Q N 0.190 119.962 119.800 -0.048 0.000 2.181 89 Q HA -0.251 4.091 4.340 0.004 0.000 0.205 89 Q C 2.247 178.257 176.000 0.017 0.000 0.980 89 Q CA 1.160 56.950 55.803 -0.021 0.000 0.862 89 Q CB -0.155 28.568 28.738 -0.025 0.000 0.905 89 Q HN 0.447 nan 8.270 nan 0.000 0.429 90 Q N 0.167 119.999 119.800 0.053 0.000 2.061 90 Q HA -0.180 4.163 4.340 0.004 0.000 0.204 90 Q C 1.876 177.952 176.000 0.127 0.000 0.984 90 Q CA 1.566 57.424 55.803 0.090 0.000 0.846 90 Q CB -0.172 28.648 28.738 0.137 0.000 0.902 90 Q HN 0.649 nan 8.270 nan 0.000 0.421 91 H N -0.623 118.443 119.070 -0.007 0.000 2.353 91 H HA -0.138 4.420 4.556 0.004 0.000 0.300 91 H C 2.102 177.434 175.328 0.008 0.000 1.090 91 H CA 1.070 57.144 56.048 0.042 0.000 1.327 91 H CB 0.147 29.955 29.762 0.078 0.000 1.383 91 H HN 0.116 nan 8.280 nan 0.000 0.508 92 L N 1.049 122.327 121.223 0.092 0.000 2.046 92 L HA -0.060 4.283 4.340 0.004 0.000 0.208 92 L C 2.562 179.420 176.870 -0.020 0.000 1.077 92 L CA 1.889 56.728 54.840 -0.002 0.000 0.747 92 L CB -1.104 40.940 42.059 -0.025 0.000 0.896 92 L HN 0.225 nan 8.230 nan 0.000 0.432 93 G N -1.203 107.592 108.800 -0.008 0.000 2.476 93 G HA2 -0.289 3.673 3.960 0.004 0.000 0.218 93 G HA3 -0.289 3.673 3.960 0.004 0.000 0.218 93 G C 1.396 176.271 174.900 -0.042 0.000 1.164 93 G CA 0.779 45.864 45.100 -0.024 0.000 0.768 93 G HN 0.478 nan 8.290 nan 0.000 0.560 94 Q N -0.328 119.443 119.800 -0.047 0.000 2.083 94 Q HA 0.035 4.377 4.340 0.004 0.000 0.198 94 Q C 2.752 178.727 176.000 -0.042 0.000 0.969 94 Q CA 0.488 56.246 55.803 -0.076 0.000 0.838 94 Q CB -0.628 28.058 28.738 -0.087 0.000 0.900 94 Q HN 0.341 nan 8.270 nan 0.000 0.436 95 L N 1.874 123.080 121.223 -0.028 0.000 2.043 95 L HA -0.206 4.136 4.340 0.004 0.000 0.212 95 L C 1.898 178.841 176.870 0.121 0.000 1.075 95 L CA 1.638 56.488 54.840 0.017 0.000 0.752 95 L CB -1.354 40.618 42.059 -0.145 0.000 0.891 95 L HN 0.225 nan 8.230 nan 0.000 0.432 96 N N -1.165 117.544 118.700 0.015 0.000 2.120 96 N HA -0.200 4.542 4.740 0.004 0.000 0.188 96 N C 1.876 177.407 175.510 0.035 0.000 1.024 96 N CA 1.324 54.383 53.050 0.015 0.000 0.852 96 N CB -0.276 38.196 38.487 -0.025 0.000 1.003 96 N HN 0.386 nan 8.380 nan 0.000 0.424 97 M N -0.174 119.416 119.600 -0.017 0.000 2.200 97 M HA -0.053 4.430 4.480 0.004 0.000 0.265 97 M C 1.820 178.080 176.300 -0.066 0.000 1.066 97 M CA 1.039 56.297 55.300 -0.070 0.000 1.127 97 M CB 0.021 32.524 32.600 -0.161 0.000 1.379 97 M HN 0.095 nan 8.290 nan 0.000 0.420 98 L N 0.208 121.404 121.223 -0.045 0.000 2.083 98 L HA -0.179 4.163 4.340 0.004 0.000 0.209 98 L C 1.850 178.708 176.870 -0.020 0.000 1.083 98 L CA 2.123 56.921 54.840 -0.071 0.000 0.752 98 L CB -0.818 41.199 42.059 -0.070 0.000 0.899 98 L HN 0.348 nan 8.230 nan 0.000 0.433 99 H N -1.150 117.970 119.070 0.083 0.000 2.343 99 H HA -0.013 4.545 4.556 0.004 0.000 0.303 99 H C 2.364 177.718 175.328 0.042 0.000 1.068 99 H CA 1.762 57.864 56.048 0.089 0.000 1.359 99 H CB -0.035 29.733 29.762 0.010 0.000 1.402 99 H HN 0.222 nan 8.280 nan 0.000 0.515 100 R N 0.841 121.418 120.500 0.129 0.000 2.096 100 R HA -0.044 4.298 4.340 0.004 0.000 0.235 100 R C 1.798 178.131 176.300 0.055 0.000 1.127 100 R CA 1.252 57.394 56.100 0.070 0.000 0.968 100 R CB 0.161 30.485 30.300 0.039 0.000 0.861 100 R HN 0.224 nan 8.270 nan 0.000 0.440 101 R N -0.678 119.844 120.500 0.036 0.000 2.200 101 R HA 0.087 4.429 4.340 0.004 0.000 0.208 101 R C 1.994 178.329 176.300 0.058 0.000 1.033 101 R CA 0.761 56.884 56.100 0.039 0.000 1.000 101 R CB 0.135 30.433 30.300 -0.003 0.000 0.906 101 R HN 0.138 nan 8.270 nan 0.000 0.462 102 S N -0.290 115.450 115.700 0.068 0.000 2.474 102 S HA -0.009 4.463 4.470 0.004 0.000 0.235 102 S C 1.434 176.083 174.600 0.081 0.000 0.997 102 S CA 1.098 59.356 58.200 0.097 0.000 0.949 102 S CB 0.203 63.511 63.200 0.180 0.000 0.766 102 S HN 0.695 nan 8.310 nan 0.000 0.517 103 G N 0.306 109.147 108.800 0.068 0.000 2.195 103 G HA2 -0.217 3.745 3.960 0.004 0.000 0.246 103 G HA3 -0.217 3.745 3.960 0.004 0.000 0.246 103 G C 0.058 174.983 174.900 0.042 0.000 0.984 103 G CA 0.036 45.167 45.100 0.051 0.000 0.633 103 G HN 0.426 nan 8.290 nan 0.000 0.525 104 L N 1.841 123.097 121.223 0.054 0.000 2.439 104 L HA 0.475 4.817 4.340 0.004 0.000 0.261 104 L C -1.578 175.325 176.870 0.056 0.000 1.153 104 L CA -2.144 52.723 54.840 0.045 0.000 0.808 104 L CB 0.426 42.514 42.059 0.047 0.000 1.126 104 L HN -0.103 nan 8.230 nan 0.000 0.460 105 P HA 0.082 nan 4.420 nan 0.000 0.266 105 P C -0.959 176.316 177.300 -0.042 0.000 1.195 105 P CA -0.088 63.004 63.100 -0.013 0.000 0.768 105 P CB 0.358 32.033 31.700 -0.041 0.000 0.838 106 R N 4.200 124.670 120.500 -0.050 0.000 2.490 106 R HA 0.126 4.469 4.340 0.004 0.000 0.280 106 R C -1.548 174.641 176.300 -0.185 0.000 1.077 106 R CA -1.361 54.678 56.100 -0.101 0.000 1.065 106 R CB -0.465 29.804 30.300 -0.053 0.000 1.003 106 R HN 0.369 nan 8.270 nan 0.000 0.470 107 P HA -0.188 nan 4.420 nan 0.000 0.216 107 P C 0.921 178.138 177.300 -0.139 0.000 1.154 107 P CA 1.473 64.428 63.100 -0.241 0.000 0.865 107 P CB 0.193 31.723 31.700 -0.283 0.000 0.789 108 S N -0.907 114.726 115.700 -0.110 0.000 2.469 108 S HA -0.132 4.340 4.470 0.004 0.000 0.238 108 S C 1.273 175.837 174.600 -0.059 0.000 0.998 108 S CA 1.046 59.202 58.200 -0.073 0.000 0.957 108 S CB -1.013 62.151 63.200 -0.059 0.000 0.764 108 S HN 0.237 nan 8.310 nan 0.000 0.514 109 D N 1.683 122.044 120.400 -0.064 0.000 2.350 109 D HA -0.008 4.634 4.640 0.004 0.000 0.216 109 D C 1.030 177.302 176.300 -0.047 0.000 0.968 109 D CA 0.392 54.362 54.000 -0.050 0.000 0.894 109 D CB -0.109 40.662 40.800 -0.048 0.000 0.909 109 D HN 0.482 nan 8.370 nan 0.000 0.520 110 S N -0.868 114.799 115.700 -0.054 0.000 2.651 110 S HA 0.268 4.740 4.470 0.004 0.000 0.291 110 S C 0.848 175.427 174.600 -0.035 0.000 1.141 110 S CA -0.782 57.392 58.200 -0.042 0.000 1.027 110 S CB 1.835 65.007 63.200 -0.046 0.000 1.043 110 S HN -0.096 nan 8.310 nan 0.000 0.530 111 N N 1.006 119.691 118.700 -0.025 0.000 2.188 111 N HA -0.033 4.709 4.740 0.004 0.000 0.184 111 N C 2.020 177.519 175.510 -0.019 0.000 1.018 111 N CA 1.117 54.155 53.050 -0.020 0.000 0.858 111 N CB -0.371 38.108 38.487 -0.014 0.000 0.989 111 N HN 0.779 nan 8.380 nan 0.000 0.426 112 A N 0.554 123.365 122.820 -0.015 0.000 1.917 112 A HA -0.141 4.181 4.320 0.004 0.000 0.219 112 A C 2.289 179.863 177.584 -0.017 0.000 1.182 112 A CA 1.460 53.492 52.037 -0.009 0.000 0.633 112 A CB -0.742 18.258 19.000 0.001 0.000 0.819 112 A HN 0.132 nan 8.150 nan 0.000 0.448 113 V N -1.294 118.602 119.914 -0.031 0.000 2.535 113 V HA -0.101 4.021 4.120 0.004 0.000 0.246 113 V C 2.697 178.765 176.094 -0.043 0.000 1.045 113 V CA 1.892 64.166 62.300 -0.044 0.000 1.058 113 V CB -0.341 31.441 31.823 -0.067 0.000 0.689 113 V HN 0.549 nan 8.190 nan 0.000 0.461 114 S N 0.059 115.736 115.700 -0.038 0.000 2.338 114 S HA -0.057 4.416 4.470 0.004 0.000 0.218 114 S C 1.902 176.484 174.600 -0.030 0.000 1.032 114 S CA 1.494 59.673 58.200 -0.035 0.000 0.999 114 S CB -0.267 62.915 63.200 -0.030 0.000 0.905 114 S HN 0.455 nan 8.310 nan 0.000 0.439 115 L N 0.658 121.866 121.223 -0.025 0.000 2.083 115 L HA -0.025 4.317 4.340 0.004 0.000 0.209 115 L C 2.342 179.198 176.870 -0.023 0.000 1.083 115 L CA 0.740 55.567 54.840 -0.021 0.000 0.752 115 L CB -0.451 41.599 42.059 -0.016 0.000 0.899 115 L HN 0.221 nan 8.230 nan 0.000 0.433 116 V N -0.447 119.452 119.914 -0.025 0.000 2.719 116 V HA -0.230 3.892 4.120 0.004 0.000 0.252 116 V C 2.281 178.353 176.094 -0.038 0.000 1.065 116 V CA 1.263 63.547 62.300 -0.027 0.000 1.086 116 V CB 0.275 32.084 31.823 -0.023 0.000 0.700 116 V HN 0.400 nan 8.190 nan 0.000 0.467 117 M N 0.256 119.831 119.600 -0.042 0.000 2.236 117 M HA -0.027 4.456 4.480 0.004 0.000 0.266 117 M C 2.160 178.434 176.300 -0.043 0.000 1.070 117 M CA 1.937 57.208 55.300 -0.049 0.000 1.137 117 M CB -0.721 31.850 32.600 -0.049 0.000 1.378 117 M HN 0.256 nan 8.290 nan 0.000 0.426 118 R N -0.423 120.056 120.500 -0.036 0.000 2.090 118 R HA -0.116 4.226 4.340 0.004 0.000 0.228 118 R C 2.466 178.748 176.300 -0.030 0.000 1.110 118 R CA 1.412 57.493 56.100 -0.031 0.000 0.973 118 R CB -0.336 29.948 30.300 -0.027 0.000 0.869 118 R HN 0.451 nan 8.270 nan 0.000 0.440 119 R N 0.587 121.070 120.500 -0.029 0.000 2.073 119 R HA -0.061 4.281 4.340 0.004 0.000 0.229 119 R C 2.115 178.396 176.300 -0.032 0.000 1.120 119 R CA 1.405 57.489 56.100 -0.026 0.000 0.967 119 R CB -0.304 29.983 30.300 -0.021 0.000 0.862 119 R HN 0.273 nan 8.270 nan 0.000 0.436 120 I N 0.898 121.444 120.570 -0.040 0.000 2.286 120 I HA -0.259 3.913 4.170 0.004 0.000 0.248 120 I C 2.908 178.996 176.117 -0.050 0.000 1.115 120 I CA 1.155 62.425 61.300 -0.050 0.000 1.392 120 I CB -0.278 37.681 38.000 -0.068 0.000 1.065 120 I HN 0.259 nan 8.210 nan 0.000 0.418 121 R N 1.310 121.782 120.500 -0.046 0.000 2.062 121 R HA -0.196 4.146 4.340 0.004 0.000 0.231 121 R C 2.282 178.560 176.300 -0.036 0.000 1.136 121 R CA 1.614 57.688 56.100 -0.043 0.000 0.948 121 R CB -0.103 30.174 30.300 -0.039 0.000 0.845 121 R HN 0.219 nan 8.270 nan 0.000 0.430 122 K N 0.335 120.716 120.400 -0.031 0.000 2.044 122 K HA -0.187 4.136 4.320 0.004 0.000 0.210 122 K C 2.084 178.668 176.600 -0.026 0.000 1.049 122 K CA 2.205 58.476 56.287 -0.027 0.000 0.927 122 K CB -0.050 32.437 32.500 -0.023 0.000 0.713 122 K HN 0.367 nan 8.250 nan 0.000 0.443 123 E N 0.238 120.422 120.200 -0.027 0.000 2.047 123 E HA -0.162 4.190 4.350 0.004 0.000 0.191 123 E C 1.857 178.440 176.600 -0.029 0.000 0.987 123 E CA 1.106 57.490 56.400 -0.026 0.000 0.799 123 E CB -0.073 29.611 29.700 -0.026 0.000 0.752 123 E HN 0.257 nan 8.360 nan 0.000 0.449 124 N N 0.406 119.085 118.700 -0.035 0.000 2.080 124 N HA -0.111 4.631 4.740 0.004 0.000 0.189 124 N C 1.888 177.379 175.510 -0.031 0.000 1.036 124 N CA 0.692 53.720 53.050 -0.037 0.000 0.846 124 N CB -0.440 38.018 38.487 -0.047 0.000 1.015 124 N HN -0.062 nan 8.380 nan 0.000 0.423 125 V N 1.229 121.125 119.914 -0.030 0.000 2.332 125 V HA -0.205 3.917 4.120 0.004 0.000 0.248 125 V C 0.438 176.518 176.094 -0.023 0.000 1.055 125 V CA 1.693 63.977 62.300 -0.026 0.000 1.038 125 V CB -0.488 31.319 31.823 -0.027 0.000 0.651 125 V HN 0.263 nan 8.190 nan 0.000 0.450 126 D N -0.196 120.191 120.400 -0.022 0.000 2.344 126 D HA 0.294 4.936 4.640 0.004 0.000 0.242 126 D C 0.817 177.107 176.300 -0.018 0.000 1.159 126 D CA 0.830 54.819 54.000 -0.019 0.000 0.859 126 D CB 0.183 40.972 40.800 -0.018 0.000 0.925 126 D HN 0.447 nan 8.370 nan 0.000 0.510 127 A N -0.999 121.810 122.820 -0.019 0.000 2.622 127 A HA 0.602 4.924 4.320 0.004 0.000 0.283 127 A C 1.539 179.112 177.584 -0.018 0.000 0.998 127 A CA 0.186 52.212 52.037 -0.018 0.000 0.985 127 A CB 0.263 19.251 19.000 -0.020 0.000 1.236 127 A HN 0.167 nan 8.150 nan 0.000 0.559 128 G N 0.205 108.995 108.800 -0.017 0.000 2.259 128 G HA2 -0.236 3.726 3.960 0.004 0.000 0.217 128 G HA3 -0.236 3.726 3.960 0.004 0.000 0.217 128 G C 0.190 175.080 174.900 -0.016 0.000 1.001 128 G CA 0.344 45.435 45.100 -0.015 0.000 0.627 128 G HN 1.022 nan 8.290 nan 0.000 0.501 129 E N 0.693 120.881 120.200 -0.021 0.000 2.608 129 E HA 0.410 4.763 4.350 0.004 0.000 0.259 129 E C 0.243 176.833 176.600 -0.017 0.000 0.951 129 E CA 0.357 56.744 56.400 -0.021 0.000 0.945 129 E CB 0.255 29.937 29.700 -0.030 0.000 0.916 129 E HN 0.459 nan 8.360 nan 0.000 0.477 130 R N 2.754 123.248 120.500 -0.010 0.000 2.604 130 R HA 0.513 4.855 4.340 0.004 0.000 0.281 130 R C -1.466 174.837 176.300 0.005 0.000 1.020 130 R CA -0.101 55.995 56.100 -0.007 0.000 0.899 130 R CB 1.803 32.100 30.300 -0.005 0.000 1.205 130 R HN 0.640 nan 8.270 nan 0.000 0.450 131 A N 4.303 127.124 122.820 0.002 0.000 2.515 131 A HA 0.202 4.524 4.320 0.004 0.000 0.263 131 A C -0.275 177.333 177.584 0.040 0.000 1.096 131 A CA 0.199 52.247 52.037 0.020 0.000 0.769 131 A CB -0.097 18.905 19.000 0.003 0.000 1.040 131 A HN 0.626 nan 8.150 nan 0.000 0.505 132 K N 1.712 122.166 120.400 0.091 0.000 2.180 132 K HA 0.292 4.614 4.320 0.004 0.000 0.251 132 K C 0.315 176.935 176.600 0.034 0.000 1.014 132 K CA -0.247 56.106 56.287 0.112 0.000 0.913 132 K CB 0.546 33.213 32.500 0.277 0.000 1.008 132 K HN 0.916 nan 8.250 nan 0.000 0.490 133 Q N -0.307 119.402 119.800 -0.151 0.000 2.433 133 Q HA 0.536 4.878 4.340 0.004 0.000 0.279 133 Q C -1.161 174.295 176.000 -0.905 0.000 1.105 133 Q CA -1.049 54.571 55.803 -0.305 0.000 0.815 133 Q CB 1.710 30.462 28.738 0.024 0.000 1.403 133 Q HN 0.610 nan 8.270 nan 0.000 0.435 134 A N 2.068 124.333 122.820 -0.924 0.000 2.567 134 A HA 0.120 4.442 4.320 0.004 0.000 0.240 134 A C 0.043 177.407 177.584 -0.367 0.000 1.053 134 A CA -0.339 51.206 52.037 -0.821 0.000 0.755 134 A CB -0.226 18.620 19.000 -0.256 0.000 0.978 134 A HN 0.708 nan 8.150 nan 0.000 0.507 135 L N 2.634 123.745 121.223 -0.187 0.000 2.640 135 L HA 0.242 4.584 4.340 0.004 0.000 0.280 135 L C 0.899 177.884 176.870 0.192 0.000 1.229 135 L CA 1.077 55.940 54.840 0.038 0.000 0.919 135 L CB -0.020 42.086 42.059 0.078 0.000 1.168 135 L HN 0.857 nan 8.230 nan 0.000 0.496 136 A N 5.647 128.575 122.820 0.180 0.000 2.401 136 A HA 0.279 4.601 4.320 0.004 0.000 0.259 136 A C -0.602 177.200 177.584 0.365 0.000 1.103 136 A CA -0.287 51.856 52.037 0.177 0.000 0.789 136 A CB -0.191 18.868 19.000 0.098 0.000 1.035 136 A HN 0.657 nan 8.150 nan 0.000 0.491 137 F N 2.623 122.560 119.950 -0.022 0.000 2.308 137 F HA 0.422 4.952 4.527 0.004 0.000 0.370 137 F C 0.217 175.984 175.800 -0.054 0.000 1.100 137 F CA -0.275 57.574 58.000 -0.252 0.000 1.108 137 F CB 0.663 39.287 39.000 -0.628 0.000 1.293 137 F HN 0.755 nan 8.300 nan 0.000 0.478 138 E N 2.969 122.972 120.200 -0.328 0.000 2.405 138 E HA 0.313 4.665 4.350 0.004 0.000 0.249 138 E C 0.609 176.879 176.600 -0.550 0.000 1.028 138 E CA -0.956 55.332 56.400 -0.187 0.000 0.897 138 E CB 0.878 30.561 29.700 -0.028 0.000 1.262 138 E HN 0.453 nan 8.360 nan 0.000 0.442 139 R N 0.385 120.664 120.500 -0.369 0.000 2.103 139 R HA -0.150 4.192 4.340 0.004 0.000 0.242 139 R C 1.792 177.914 176.300 -0.296 0.000 1.142 139 R CA 2.544 58.394 56.100 -0.417 0.000 0.960 139 R CB -1.129 29.129 30.300 -0.070 0.000 0.858 139 R HN 0.561 nan 8.270 nan 0.000 0.439 140 T N 1.134 115.570 114.554 -0.198 0.000 2.788 140 T HA -0.090 4.262 4.350 0.004 0.000 0.268 140 T C 1.069 175.664 174.700 -0.174 0.000 1.044 140 T CA 1.541 63.560 62.100 -0.136 0.000 1.139 140 T CB -0.322 68.512 68.868 -0.057 0.000 0.867 140 T HN 0.366 nan 8.240 nan 0.000 0.454 141 D N 0.682 120.920 120.400 -0.271 0.000 2.097 141 D HA -0.071 4.571 4.640 0.004 0.000 0.195 141 D C 1.834 177.877 176.300 -0.427 0.000 0.989 141 D CA 0.882 54.703 54.000 -0.298 0.000 0.827 141 D CB -0.430 40.048 40.800 -0.537 0.000 0.966 141 D HN 0.325 nan 8.370 nan 0.000 0.456 142 F N 2.626 122.045 119.950 -0.884 0.000 2.095 142 F HA -0.185 4.343 4.527 0.003 0.000 0.298 142 F C 1.704 177.362 175.800 -0.238 0.000 1.104 142 F CA 1.381 59.071 58.000 -0.516 0.000 1.232 142 F CB -0.313 38.295 39.000 -0.653 0.000 0.987 142 F HN -0.210 nan 8.300 nan 0.000 0.475 143 D N 0.024 120.128 120.400 -0.493 0.000 2.149 143 D HA -0.199 4.443 4.640 0.004 0.000 0.198 143 D C 2.230 178.359 176.300 -0.284 0.000 0.990 143 D CA 1.425 55.162 54.000 -0.438 0.000 0.839 143 D CB -0.464 40.185 40.800 -0.252 0.000 0.948 143 D HN 0.504 nan 8.370 nan 0.000 0.460 144 Q N 0.136 119.825 119.800 -0.184 0.000 2.020 144 Q HA -0.064 4.278 4.340 0.004 0.000 0.198 144 Q C 2.480 178.433 176.000 -0.079 0.000 0.974 144 Q CA 0.697 56.439 55.803 -0.101 0.000 0.829 144 Q CB -0.008 28.705 28.738 -0.041 0.000 0.894 144 Q HN 0.099 nan 8.270 nan 0.000 0.433 145 V N 1.153 121.046 119.914 -0.035 0.000 2.282 145 V HA -0.332 3.790 4.120 0.004 0.000 0.249 145 V C 2.364 178.424 176.094 -0.058 0.000 1.057 145 V CA 2.267 64.586 62.300 0.032 0.000 1.032 145 V CB -0.586 31.343 31.823 0.176 0.000 0.645 145 V HN 0.337 nan 8.190 nan 0.000 0.447 146 R N 0.527 120.904 120.500 -0.206 0.000 2.075 146 R HA -0.164 4.178 4.340 0.004 0.000 0.232 146 R C 2.597 178.802 176.300 -0.158 0.000 1.126 146 R CA 1.789 57.741 56.100 -0.247 0.000 0.963 146 R CB -0.381 29.593 30.300 -0.544 0.000 0.858 146 R HN 0.672 nan 8.270 nan 0.000 0.435 147 S N 0.234 115.841 115.700 -0.155 0.000 2.400 147 S HA -0.135 4.337 4.470 0.004 0.000 0.232 147 S C 1.961 176.522 174.600 -0.067 0.000 1.025 147 S CA 1.123 59.260 58.200 -0.104 0.000 0.993 147 S CB -0.338 62.803 63.200 -0.097 0.000 0.808 147 S HN 0.361 nan 8.310 nan 0.000 0.478 148 L N -0.181 121.008 121.223 -0.057 0.000 2.049 148 L HA 0.194 4.537 4.340 0.004 0.000 0.203 148 L C 2.859 179.717 176.870 -0.020 0.000 1.074 148 L CA 1.253 56.073 54.840 -0.034 0.000 0.749 148 L CB -0.364 41.679 42.059 -0.027 0.000 0.907 148 L HN 0.300 nan 8.230 nan 0.000 0.439 149 M N -0.497 119.093 119.600 -0.015 0.000 2.514 149 M HA -0.075 4.407 4.480 0.004 0.000 0.258 149 M C 2.041 178.346 176.300 0.008 0.000 1.119 149 M CA 0.667 55.970 55.300 0.005 0.000 1.111 149 M CB -0.074 32.538 32.600 0.019 0.000 1.390 149 M HN 0.251 nan 8.290 nan 0.000 0.475 150 E N 0.610 120.804 120.200 -0.009 0.000 2.265 150 E HA -0.204 4.149 4.350 0.004 0.000 0.196 150 E C 1.146 177.753 176.600 0.012 0.000 0.996 150 E CA 1.146 57.547 56.400 0.001 0.000 0.832 150 E CB -0.281 29.405 29.700 -0.024 0.000 0.756 150 E HN 0.546 nan 8.360 nan 0.000 0.491 151 N N 1.256 119.959 118.700 0.006 0.000 2.148 151 N HA -0.099 4.643 4.740 0.004 0.000 0.186 151 N C 0.897 176.419 175.510 0.020 0.000 1.031 151 N CA 0.828 53.884 53.050 0.010 0.000 0.848 151 N CB -0.453 38.035 38.487 0.002 0.000 1.005 151 N HN 0.080 nan 8.380 nan 0.000 0.427 152 S N 1.415 117.128 115.700 0.022 0.000 2.642 152 S HA -0.102 4.370 4.470 0.004 0.000 0.308 152 S C 0.431 175.057 174.600 0.044 0.000 1.255 152 S CA 0.156 58.375 58.200 0.031 0.000 1.057 152 S CB 0.276 63.496 63.200 0.033 0.000 0.785 152 S HN 0.153 nan 8.310 nan 0.000 0.500 153 D N 3.605 124.031 120.400 0.043 0.000 2.398 153 D HA 0.092 4.734 4.640 0.004 0.000 0.210 153 D C 0.523 176.861 176.300 0.063 0.000 1.094 153 D CA -0.080 53.951 54.000 0.053 0.000 0.839 153 D CB 0.233 41.057 40.800 0.040 0.000 0.963 153 D HN 0.530 nan 8.370 nan 0.000 0.506 154 R N 0.312 120.849 120.500 0.061 0.000 2.758 154 R HA -0.015 4.327 4.340 0.004 0.000 0.263 154 R C 1.275 177.638 176.300 0.106 0.000 1.010 154 R CA -0.216 55.926 56.100 0.071 0.000 1.114 154 R CB 0.794 31.129 30.300 0.058 0.000 0.985 154 R HN 0.086 nan 8.270 nan 0.000 0.439 155 C N 1.415 120.789 119.300 0.124 0.000 2.476 155 C HA -0.083 4.379 4.460 0.004 0.000 0.278 155 C C 2.636 177.746 174.990 0.199 0.000 1.274 155 C CA 0.599 59.740 59.018 0.205 0.000 1.713 155 C CB -0.553 27.311 27.740 0.208 0.000 2.039 155 C HN 0.725 nan 8.230 nan 0.000 0.484 156 Q N 0.796 120.666 119.800 0.117 0.000 2.082 156 Q HA -0.223 4.120 4.340 0.004 0.000 0.211 156 Q C 1.709 177.726 176.000 0.028 0.000 1.002 156 Q CA 2.333 58.166 55.803 0.051 0.000 0.868 156 Q CB -0.652 28.106 28.738 0.033 0.000 0.931 156 Q HN 0.689 nan 8.270 nan 0.000 0.414 157 D N -0.245 120.187 120.400 0.053 0.000 2.097 157 D HA -0.078 4.564 4.640 0.004 0.000 0.197 157 D C 2.132 178.469 176.300 0.062 0.000 0.984 157 D CA 0.717 54.743 54.000 0.044 0.000 0.826 157 D CB -0.363 40.466 40.800 0.048 0.000 0.973 157 D HN 0.273 nan 8.370 nan 0.000 0.460 158 I N 0.756 121.397 120.570 0.118 0.000 2.127 158 I HA -0.261 3.912 4.170 0.004 0.000 0.241 158 I C 2.693 178.904 176.117 0.156 0.000 1.075 158 I CA 0.984 62.390 61.300 0.178 0.000 1.334 158 I CB -0.219 37.941 38.000 0.266 0.000 1.040 158 I HN -0.069 nan 8.210 nan 0.000 0.405 159 R N 1.084 121.622 120.500 0.064 0.000 2.094 159 R HA -0.236 4.106 4.340 0.004 0.000 0.239 159 R C 2.162 178.290 176.300 -0.287 0.000 1.137 159 R CA 2.370 58.204 56.100 -0.444 0.000 0.943 159 R CB -0.266 29.546 30.300 -0.814 0.000 0.850 159 R HN 0.354 nan 8.270 nan 0.000 0.433 160 N N 0.743 119.332 118.700 -0.185 0.000 2.084 160 N HA -0.181 4.561 4.740 0.004 0.000 0.190 160 N C 1.612 177.084 175.510 -0.064 0.000 1.030 160 N CA 0.969 53.934 53.050 -0.142 0.000 0.849 160 N CB -0.513 37.918 38.487 -0.093 0.000 1.012 160 N HN 0.144 nan 8.380 nan 0.000 0.423 161 L N 0.944 122.166 121.223 -0.003 0.000 2.079 161 L HA -0.056 4.287 4.340 0.004 0.000 0.210 161 L C 1.953 178.879 176.870 0.094 0.000 1.081 161 L CA 1.512 56.389 54.840 0.062 0.000 0.752 161 L CB -1.042 41.068 42.059 0.085 0.000 0.896 161 L HN 0.177 nan 8.230 nan 0.000 0.433 162 A N -1.339 121.541 122.820 0.101 0.000 1.929 162 A HA -0.214 4.108 4.320 0.004 0.000 0.216 162 A C 2.212 179.888 177.584 0.155 0.000 1.176 162 A CA 1.475 53.621 52.037 0.182 0.000 0.628 162 A CB -0.992 18.177 19.000 0.282 0.000 0.816 162 A HN 0.540 nan 8.150 nan 0.000 0.444 163 F N 0.743 120.563 119.950 -0.217 0.000 2.146 163 F HA -0.074 4.455 4.527 0.005 0.000 0.298 163 F C 1.756 177.330 175.800 -0.377 0.000 1.096 163 F CA 1.483 59.175 58.000 -0.512 0.000 1.275 163 F CB -0.424 37.961 39.000 -1.026 0.000 1.008 163 F HN 0.122 nan 8.300 nan 0.000 0.480 164 L N 0.441 121.235 121.223 -0.715 0.000 2.042 164 L HA -0.144 4.198 4.340 0.004 0.000 0.210 164 L C 2.870 179.413 176.870 -0.546 0.000 1.076 164 L CA 1.419 55.764 54.840 -0.825 0.000 0.749 164 L CB -1.690 40.078 42.059 -0.485 0.000 0.893 164 L HN 0.387 nan 8.230 nan 0.000 0.432 165 G N 0.356 108.986 108.800 -0.284 0.000 2.459 165 G HA2 -0.260 3.702 3.960 0.004 0.000 0.217 165 G HA3 -0.260 3.702 3.960 0.004 0.000 0.217 165 G C 1.589 176.327 174.900 -0.270 0.000 1.183 165 G CA 0.927 45.836 45.100 -0.319 0.000 0.776 165 G HN 0.288 nan 8.290 nan 0.000 0.552 166 I N 1.295 121.764 120.570 -0.168 0.000 2.226 166 I HA -0.167 4.006 4.170 0.004 0.000 0.245 166 I C 3.307 179.300 176.117 -0.207 0.000 1.100 166 I CA 0.898 62.138 61.300 -0.102 0.000 1.374 166 I CB -0.208 37.829 38.000 0.061 0.000 1.057 166 I HN 0.264 nan 8.210 nan 0.000 0.413 167 A N 0.238 122.822 122.820 -0.394 0.000 1.865 167 A HA -0.309 4.013 4.320 0.004 0.000 0.217 167 A C 2.295 179.733 177.584 -0.244 0.000 1.191 167 A CA 1.903 53.709 52.037 -0.384 0.000 0.623 167 A CB -1.119 17.494 19.000 -0.646 0.000 0.826 167 A HN 0.541 nan 8.150 nan 0.000 0.444 168 Y N 0.442 120.529 120.300 -0.355 0.000 2.286 168 Y HA -0.105 4.447 4.550 0.003 0.000 0.293 168 Y C 2.205 177.958 175.900 -0.246 0.000 1.124 168 Y CA 1.713 59.656 58.100 -0.262 0.000 1.178 168 Y CB -0.415 37.861 38.460 -0.307 0.000 1.010 168 Y HN 0.485 nan 8.280 nan 0.000 0.536 169 N N -1.095 117.465 118.700 -0.234 0.000 2.106 169 N HA -0.180 4.562 4.740 0.004 0.000 0.188 169 N C 1.532 176.907 175.510 -0.225 0.000 1.029 169 N CA 1.908 54.837 53.050 -0.202 0.000 0.848 169 N CB -0.090 38.341 38.487 -0.093 0.000 1.007 169 N HN 0.488 nan 8.380 nan 0.000 0.423 170 T N -2.301 112.135 114.554 -0.196 0.000 3.014 170 T HA 0.176 4.529 4.350 0.004 0.000 0.250 170 T C 1.012 175.585 174.700 -0.212 0.000 1.060 170 T CA 0.018 62.017 62.100 -0.167 0.000 1.040 170 T CB 0.190 68.990 68.868 -0.113 0.000 0.971 170 T HN 0.170 nan 8.240 nan 0.000 0.497 171 L N -0.489 120.582 121.223 -0.253 0.000 4.625 171 L HA -0.143 4.199 4.340 0.004 0.000 0.428 171 L C 0.256 176.961 176.870 -0.275 0.000 1.129 171 L CA 0.390 55.061 54.840 -0.282 0.000 0.978 171 L CB -2.144 39.728 42.059 -0.311 0.000 2.043 171 L HN 0.432 nan 8.230 nan 0.000 0.847 172 L N 0.088 121.191 121.223 -0.199 0.000 2.483 172 L HA 0.128 4.471 4.340 0.004 0.000 0.276 172 L C 1.365 178.160 176.870 -0.126 0.000 1.213 172 L CA 0.033 54.785 54.840 -0.148 0.000 0.843 172 L CB 0.205 42.222 42.059 -0.070 0.000 1.107 172 L HN 0.129 nan 8.230 nan 0.000 0.487 173 R N 2.394 122.842 120.500 -0.087 0.000 2.679 173 R HA 0.122 4.464 4.340 0.004 0.000 0.269 173 R C 1.445 177.789 176.300 0.074 0.000 1.076 173 R CA -0.333 55.763 56.100 -0.006 0.000 1.160 173 R CB 0.521 30.874 30.300 0.088 0.000 1.054 173 R HN 0.690 nan 8.270 nan 0.000 0.507 174 I N -0.901 119.751 120.570 0.137 0.000 2.226 174 I HA -0.177 3.995 4.170 0.004 0.000 0.245 174 I C 2.024 178.207 176.117 0.109 0.000 1.100 174 I CA 1.769 63.174 61.300 0.175 0.000 1.374 174 I CB -0.644 37.476 38.000 0.199 0.000 1.057 174 I HN 0.622 nan 8.210 nan 0.000 0.413 175 A N 1.492 124.371 122.820 0.098 0.000 1.940 175 A HA -0.240 4.082 4.320 0.004 0.000 0.219 175 A C 2.162 179.786 177.584 0.067 0.000 1.176 175 A CA 2.191 54.276 52.037 0.080 0.000 0.631 175 A CB -0.792 18.278 19.000 0.116 0.000 0.814 175 A HN 0.643 nan 8.150 nan 0.000 0.446 176 E N -0.293 119.948 120.200 0.068 0.000 2.077 176 E HA -0.139 4.213 4.350 0.004 0.000 0.193 176 E C 1.809 178.461 176.600 0.087 0.000 0.989 176 E CA 1.332 57.764 56.400 0.055 0.000 0.800 176 E CB -0.277 29.434 29.700 0.019 0.000 0.746 176 E HN 0.723 nan 8.360 nan 0.000 0.452 177 I N 0.731 121.374 120.570 0.121 0.000 2.315 177 I HA -0.199 3.973 4.170 0.004 0.000 0.248 177 I C 2.312 178.559 176.117 0.216 0.000 1.117 177 I CA 0.779 62.201 61.300 0.204 0.000 1.404 177 I CB -0.186 37.990 38.000 0.292 0.000 1.071 177 I HN 0.088 nan 8.210 nan 0.000 0.419 178 A N 0.428 123.308 122.820 0.100 0.000 2.119 178 A HA -0.058 4.264 4.320 0.004 0.000 0.217 178 A C 2.234 179.773 177.584 -0.075 0.000 1.153 178 A CA 0.850 52.892 52.037 0.007 0.000 0.692 178 A CB -0.376 18.573 19.000 -0.086 0.000 0.799 178 A HN 0.315 nan 8.150 nan 0.000 0.458 179 R N -0.695 119.826 120.500 0.035 0.000 2.300 179 R HA 0.252 4.595 4.340 0.004 0.000 0.199 179 R C -0.384 176.091 176.300 0.292 0.000 0.920 179 R CA -0.158 56.019 56.100 0.128 0.000 1.046 179 R CB -0.051 30.319 30.300 0.118 0.000 0.984 179 R HN 0.450 nan 8.270 nan 0.000 0.493 180 I N 2.241 122.957 120.570 0.244 0.000 2.587 180 I HA -0.051 4.121 4.170 0.004 0.000 0.284 180 I C 0.597 176.870 176.117 0.261 0.000 1.134 180 I CA 0.570 61.998 61.300 0.214 0.000 1.410 180 I CB 0.320 38.417 38.000 0.162 0.000 1.392 180 I HN -0.066 nan 8.210 nan 0.000 0.545 181 R N 4.145 124.746 120.500 0.169 0.000 2.573 181 R HA 0.332 4.674 4.340 0.004 0.000 0.272 181 R C 0.979 177.296 176.300 0.029 0.000 1.009 181 R CA -0.792 55.343 56.100 0.058 0.000 1.059 181 R CB 1.554 31.831 30.300 -0.039 0.000 1.112 181 R HN 0.426 nan 8.270 nan 0.000 0.517 182 V N 2.330 122.237 119.914 -0.012 0.000 2.490 182 V HA -0.269 3.853 4.120 0.004 0.000 0.250 182 V C 2.189 178.273 176.094 -0.016 0.000 1.061 182 V CA 1.976 64.264 62.300 -0.021 0.000 1.064 182 V CB -0.677 31.120 31.823 -0.044 0.000 0.670 182 V HN 0.770 nan 8.190 nan 0.000 0.461 183 K N -0.234 120.152 120.400 -0.022 0.000 2.366 183 K HA -0.132 4.191 4.320 0.004 0.000 0.198 183 K C 1.212 177.813 176.600 0.001 0.000 1.044 183 K CA 1.436 57.711 56.287 -0.020 0.000 0.973 183 K CB -0.280 32.199 32.500 -0.035 0.000 0.767 183 K HN 0.319 nan 8.250 nan 0.000 0.475 184 D N 1.447 121.868 120.400 0.034 0.000 2.310 184 D HA 0.012 4.654 4.640 0.004 0.000 0.212 184 D C 0.657 177.005 176.300 0.081 0.000 0.965 184 D CA 0.686 54.739 54.000 0.089 0.000 0.879 184 D CB -0.033 40.846 40.800 0.132 0.000 0.921 184 D HN 0.316 nan 8.370 nan 0.000 0.510 185 I N 0.878 121.474 120.570 0.043 0.000 2.395 185 I HA 0.080 4.252 4.170 0.004 0.000 0.289 185 I C 1.027 177.157 176.117 0.022 0.000 1.023 185 I CA -0.254 61.067 61.300 0.035 0.000 1.350 185 I CB 1.287 39.298 38.000 0.019 0.000 1.409 185 I HN -0.113 nan 8.210 nan 0.000 0.507 186 S N 6.379 122.094 115.700 0.026 0.000 3.255 186 S HA 0.731 5.204 4.470 0.004 0.000 0.305 186 S C -0.393 174.216 174.600 0.016 0.000 1.067 186 S CA -0.937 57.272 58.200 0.014 0.000 0.966 186 S CB 2.136 65.344 63.200 0.013 0.000 1.366 186 S HN 0.613 nan 8.310 nan 0.000 0.717 187 R N -0.353 120.155 120.500 0.013 0.000 2.710 187 R HA 0.571 4.913 4.340 0.004 0.000 0.270 187 R C -1.160 175.148 176.300 0.013 0.000 1.021 187 R CA -0.363 55.745 56.100 0.014 0.000 0.889 187 R CB 2.159 32.465 30.300 0.010 0.000 1.243 187 R HN 0.963 nan 8.270 nan 0.000 0.464 188 T N -2.455 112.107 114.554 0.014 0.000 2.927 188 T HA 0.184 4.536 4.350 0.004 0.000 0.281 188 T C 0.625 175.332 174.700 0.011 0.000 0.998 188 T CA -0.774 61.334 62.100 0.013 0.000 1.019 188 T CB 1.052 69.929 68.868 0.015 0.000 1.061 188 T HN 0.393 nan 8.240 nan 0.000 0.518 189 D N 1.423 121.828 120.400 0.009 0.000 2.149 189 D HA -0.065 4.578 4.640 0.004 0.000 0.198 189 D C 2.227 178.532 176.300 0.010 0.000 0.990 189 D CA 1.710 55.715 54.000 0.008 0.000 0.839 189 D CB -0.751 40.053 40.800 0.007 0.000 0.948 189 D HN 0.854 nan 8.370 nan 0.000 0.460 190 G N -0.390 108.417 108.800 0.012 0.000 2.498 190 G HA2 0.036 3.998 3.960 0.004 0.000 0.219 190 G HA3 0.036 3.998 3.960 0.004 0.000 0.219 190 G C 1.274 176.183 174.900 0.016 0.000 1.119 190 G CA 1.102 46.211 45.100 0.014 0.000 0.766 190 G HN 0.520 nan 8.290 nan 0.000 0.552 191 G N -1.012 107.798 108.800 0.016 0.000 2.201 191 G HA2 -0.221 3.741 3.960 0.004 0.000 0.212 191 G HA3 -0.221 3.741 3.960 0.004 0.000 0.212 191 G C 0.482 175.395 174.900 0.022 0.000 0.994 191 G CA -0.041 45.069 45.100 0.018 0.000 0.644 191 G HN 0.620 nan 8.290 nan 0.000 0.508 192 R N 0.091 120.606 120.500 0.023 0.000 2.438 192 R HA 0.583 4.925 4.340 0.004 0.000 0.287 192 R C 0.843 177.159 176.300 0.027 0.000 1.077 192 R CA -0.275 55.842 56.100 0.028 0.000 1.034 192 R CB 0.573 30.890 30.300 0.027 0.000 0.993 192 R HN 0.340 nan 8.270 nan 0.000 0.459 193 M N 2.956 122.575 119.600 0.032 0.000 2.238 193 M HA 0.140 4.622 4.480 0.004 0.000 0.347 193 M C -0.868 175.450 176.300 0.030 0.000 1.173 193 M CA 0.396 55.715 55.300 0.032 0.000 1.147 193 M CB 0.512 33.136 32.600 0.039 0.000 1.547 193 M HN 0.351 nan 8.290 nan 0.000 0.455 194 L N 5.333 126.574 121.223 0.030 0.000 2.346 194 L HA 0.558 4.900 4.340 0.004 0.000 0.276 194 L C -0.968 175.929 176.870 0.045 0.000 1.006 194 L CA -0.386 54.474 54.840 0.033 0.000 0.817 194 L CB 1.779 43.859 42.059 0.036 0.000 1.272 194 L HN 0.615 nan 8.230 nan 0.000 0.421 195 I N 2.548 123.143 120.570 0.042 0.000 2.355 195 I HA 0.222 4.394 4.170 0.004 0.000 0.288 195 I C -0.081 176.070 176.117 0.057 0.000 0.999 195 I CA -0.560 60.772 61.300 0.054 0.000 1.163 195 I CB 1.083 39.108 38.000 0.042 0.000 1.316 195 I HN 0.578 nan 8.210 nan 0.000 0.454 196 H N 7.435 126.513 119.070 0.013 0.000 2.819 196 H HA 0.307 4.865 4.556 0.003 0.000 0.303 196 H C -1.033 174.306 175.328 0.018 0.000 1.058 196 H CA -0.120 55.935 56.048 0.011 0.000 1.471 196 H CB 0.863 30.630 29.762 0.009 0.000 1.480 196 H HN 0.393 nan 8.280 nan 0.000 0.517 197 I N 4.314 124.564 120.570 -0.533 0.000 2.460 197 I HA 0.197 4.369 4.170 0.004 0.000 0.298 197 I C 1.286 177.032 176.117 -0.619 0.000 0.989 197 I CA 0.080 61.132 61.300 -0.413 0.000 1.173 197 I CB 2.161 40.042 38.000 -0.198 0.000 1.338 197 I HN 0.786 nan 8.210 nan 0.000 0.456 198 G N 4.202 112.846 108.800 -0.261 0.000 2.764 198 G HA2 0.121 4.083 3.960 0.004 0.000 0.218 198 G HA3 0.121 4.083 3.960 0.004 0.000 0.218 198 G C 0.437 175.311 174.900 -0.042 0.000 1.304 198 G CA -0.157 44.892 45.100 -0.085 0.000 0.847 198 G HN 0.432 nan 8.290 nan 0.000 0.610 199 R N 1.328 121.823 120.500 -0.009 0.000 2.308 199 R HA 0.510 4.852 4.340 0.004 0.000 0.305 199 R C -0.053 176.242 176.300 -0.007 0.000 1.053 199 R CA 0.299 56.401 56.100 0.002 0.000 0.957 199 R CB 0.813 31.127 30.300 0.023 0.000 1.022 199 R HN 0.448 nan 8.270 nan 0.000 0.461 200 T N -0.308 114.241 114.554 -0.008 0.000 2.773 200 T HA 0.240 4.593 4.350 0.004 0.000 0.278 200 T C 0.919 175.632 174.700 0.021 0.000 1.011 200 T CA -0.929 61.167 62.100 -0.005 0.000 1.014 200 T CB 1.237 70.080 68.868 -0.042 0.000 1.293 200 T HN 0.589 nan 8.240 nan 0.000 0.554 201 K N 0.159 120.579 120.400 0.033 0.000 2.001 201 K HA -0.158 4.165 4.320 0.004 0.000 0.214 201 K C 2.037 178.665 176.600 0.048 0.000 1.050 201 K CA 2.338 58.660 56.287 0.058 0.000 0.934 201 K CB -0.892 31.653 32.500 0.075 0.000 0.718 201 K HN 0.809 nan 8.250 nan 0.000 0.443 202 T N -1.207 113.366 114.554 0.032 0.000 3.129 202 T HA 0.131 4.483 4.350 0.004 0.000 0.251 202 T C 0.313 175.027 174.700 0.023 0.000 1.117 202 T CA -0.184 61.937 62.100 0.035 0.000 1.034 202 T CB 0.163 69.054 68.868 0.037 0.000 0.968 202 T HN 0.139 nan 8.240 nan 0.000 0.526 203 L N 0.424 121.654 121.223 0.012 0.000 2.513 203 L HA 0.693 5.035 4.340 0.004 0.000 0.261 203 L C -1.847 175.026 176.870 0.005 0.000 0.945 203 L CA -0.958 53.885 54.840 0.005 0.000 0.848 203 L CB 2.477 44.531 42.059 -0.009 0.000 1.334 203 L HN -0.079 nan 8.230 nan 0.000 0.407 204 V N 3.965 123.883 119.914 0.007 0.000 2.439 204 V HA 0.742 4.864 4.120 0.004 0.000 0.277 204 V C -0.434 175.667 176.094 0.011 0.000 1.008 204 V CA 0.157 62.463 62.300 0.009 0.000 0.846 204 V CB 1.196 33.024 31.823 0.008 0.000 1.031 204 V HN 0.939 nan 8.190 nan 0.000 0.441 205 S N 1.810 117.519 115.700 0.015 0.000 2.661 205 S HA 0.581 5.053 4.470 0.004 0.000 0.285 205 S C 0.742 175.370 174.600 0.047 0.000 1.138 205 S CA 0.118 58.333 58.200 0.025 0.000 0.855 205 S CB 2.118 65.332 63.200 0.022 0.000 1.136 205 S HN 0.626 nan 8.310 nan 0.000 0.484 206 T N -1.542 113.043 114.554 0.052 0.000 3.031 206 T HA 0.281 4.634 4.350 0.004 0.000 0.254 206 T C 1.884 176.647 174.700 0.106 0.000 1.060 206 T CA 0.585 62.726 62.100 0.069 0.000 1.135 206 T CB -0.605 68.285 68.868 0.036 0.000 0.896 206 T HN 0.855 nan 8.240 nan 0.000 0.472 207 A N 1.774 124.649 122.820 0.091 0.000 1.898 207 A HA 0.523 4.845 4.320 0.004 0.000 0.214 207 A C 1.962 179.662 177.584 0.193 0.000 1.183 207 A CA 1.104 53.210 52.037 0.115 0.000 0.622 207 A CB -1.421 17.616 19.000 0.063 0.000 0.824 207 A HN 1.053 nan 8.150 nan 0.000 0.444 208 G N -1.580 107.278 108.800 0.095 0.000 2.581 208 G HA2 -0.084 3.879 3.960 0.004 0.000 0.291 208 G HA3 -0.084 3.879 3.960 0.004 0.000 0.291 208 G C 0.274 175.158 174.900 -0.028 0.000 1.277 208 G CA 0.700 45.800 45.100 -0.001 0.000 0.959 208 G HN 1.791 nan 8.290 nan 0.000 0.554 209 V N -0.097 119.729 119.914 -0.146 0.000 2.962 209 V HA 0.788 4.910 4.120 0.004 0.000 0.313 209 V C -0.913 175.113 176.094 -0.113 0.000 1.099 209 V CA -0.616 61.624 62.300 -0.099 0.000 0.971 209 V CB 1.968 33.729 31.823 -0.102 0.000 1.028 209 V HN 0.862 nan 8.190 nan 0.000 0.430 210 E N 4.112 124.296 120.200 -0.027 0.000 2.171 210 E HA 0.511 4.863 4.350 0.004 0.000 0.271 210 E C -1.264 175.323 176.600 -0.022 0.000 0.916 210 E CA -0.607 55.794 56.400 0.002 0.000 0.774 210 E CB 2.045 31.773 29.700 0.047 0.000 1.128 210 E HN 0.605 nan 8.360 nan 0.000 0.403 211 K N 1.140 121.525 120.400 -0.024 0.000 2.413 211 K HA 0.625 4.947 4.320 0.004 0.000 0.257 211 K C -0.762 175.831 176.600 -0.012 0.000 0.946 211 K CA -0.785 55.482 56.287 -0.033 0.000 0.823 211 K CB 2.330 34.796 32.500 -0.057 0.000 1.109 211 K HN 0.444 nan 8.250 nan 0.000 0.427 212 A N 4.338 127.151 122.820 -0.011 0.000 2.306 212 A HA 0.580 4.902 4.320 0.004 0.000 0.314 212 A C -0.173 177.411 177.584 0.001 0.000 1.164 212 A CA -0.753 51.285 52.037 0.003 0.000 0.822 212 A CB 0.445 19.448 19.000 0.006 0.000 1.130 212 A HN 0.681 nan 8.150 nan 0.000 0.496 213 L N 2.053 123.285 121.223 0.016 0.000 2.379 213 L HA 0.418 4.760 4.340 0.004 0.000 0.269 213 L C 1.237 178.128 176.870 0.035 0.000 1.084 213 L CA -0.635 54.220 54.840 0.024 0.000 0.802 213 L CB 1.485 43.569 42.059 0.041 0.000 1.175 213 L HN 0.944 nan 8.230 nan 0.000 0.448 214 S N 1.505 117.234 115.700 0.048 0.000 2.612 214 S HA 0.126 4.598 4.470 0.004 0.000 0.253 214 S C 1.073 175.711 174.600 0.064 0.000 1.346 214 S CA -0.398 57.838 58.200 0.060 0.000 0.976 214 S CB 0.489 63.740 63.200 0.085 0.000 0.949 214 S HN 0.577 nan 8.310 nan 0.000 0.584 215 L N 0.825 122.084 121.223 0.060 0.000 2.109 215 L HA 0.083 4.426 4.340 0.004 0.000 0.207 215 L C 2.901 179.813 176.870 0.070 0.000 1.086 215 L CA 1.276 56.149 54.840 0.056 0.000 0.760 215 L CB -1.393 40.693 42.059 0.045 0.000 0.910 215 L HN 0.991 nan 8.230 nan 0.000 0.437 216 G N -0.024 108.827 108.800 0.085 0.000 2.480 216 G HA2 -0.235 3.727 3.960 0.004 0.000 0.216 216 G HA3 -0.235 3.727 3.960 0.004 0.000 0.216 216 G C 1.543 176.523 174.900 0.133 0.000 1.200 216 G CA 1.136 46.298 45.100 0.104 0.000 0.782 216 G HN 0.185 nan 8.290 nan 0.000 0.554 217 V N 0.900 120.909 119.914 0.158 0.000 2.407 217 V HA -0.177 3.945 4.120 0.004 0.000 0.248 217 V C 3.121 179.290 176.094 0.125 0.000 1.055 217 V CA 2.265 64.662 62.300 0.162 0.000 1.049 217 V CB -1.044 30.852 31.823 0.122 0.000 0.662 217 V HN 0.391 nan 8.190 nan 0.000 0.455 218 T N -0.483 114.129 114.554 0.097 0.000 2.720 218 T HA -0.245 4.107 4.350 0.004 0.000 0.268 218 T C 2.050 176.803 174.700 0.088 0.000 1.037 218 T CA 1.747 63.897 62.100 0.082 0.000 1.144 218 T CB -0.238 68.667 68.868 0.062 0.000 0.864 218 T HN 0.283 nan 8.240 nan 0.000 0.444 219 K N 1.062 121.514 120.400 0.087 0.000 2.026 219 K HA 0.093 4.415 4.320 0.004 0.000 0.208 219 K C 2.118 178.783 176.600 0.108 0.000 1.048 219 K CA 1.006 57.342 56.287 0.082 0.000 0.929 219 K CB -0.858 31.683 32.500 0.069 0.000 0.713 219 K HN 0.287 nan 8.250 nan 0.000 0.439 220 L N -0.087 121.215 121.223 0.131 0.000 2.081 220 L HA -0.244 4.099 4.340 0.004 0.000 0.212 220 L C 2.134 179.127 176.870 0.204 0.000 1.080 220 L CA 1.117 56.055 54.840 0.163 0.000 0.754 220 L CB -0.557 41.615 42.059 0.188 0.000 0.893 220 L HN 0.001 nan 8.230 nan 0.000 0.433 221 V N -0.642 119.385 119.914 0.189 0.000 2.488 221 V HA -0.176 3.946 4.120 0.004 0.000 0.246 221 V C 2.299 178.506 176.094 0.189 0.000 1.046 221 V CA 1.333 63.766 62.300 0.222 0.000 1.053 221 V CB -0.290 31.629 31.823 0.160 0.000 0.679 221 V HN 0.412 nan 8.190 nan 0.000 0.458 222 E N 0.127 120.399 120.200 0.119 0.000 2.058 222 E HA -0.250 4.102 4.350 0.004 0.000 0.194 222 E C 2.468 179.113 176.600 0.075 0.000 0.997 222 E CA 1.387 57.830 56.400 0.071 0.000 0.801 222 E CB -0.223 29.508 29.700 0.051 0.000 0.746 222 E HN 0.466 nan 8.360 nan 0.000 0.450 223 R N 0.157 120.726 120.500 0.114 0.000 2.103 223 R HA -0.175 4.167 4.340 0.004 0.000 0.242 223 R C 2.250 178.645 176.300 0.158 0.000 1.142 223 R CA 1.632 57.804 56.100 0.119 0.000 0.960 223 R CB -0.398 29.986 30.300 0.140 0.000 0.858 223 R HN 0.513 nan 8.270 nan 0.000 0.439 224 W N 1.131 122.461 121.300 0.050 0.000 2.453 224 W HA -0.101 4.561 4.660 0.003 0.000 0.289 224 W C 1.520 178.051 176.519 0.019 0.000 1.215 224 W CA 0.748 58.128 57.345 0.058 0.000 1.297 224 W CB -0.225 29.298 29.460 0.104 0.000 1.113 224 W HN 0.001 nan 8.180 nan 0.000 0.551 225 I N 1.164 121.556 120.570 -0.297 0.000 2.113 225 I HA -0.363 3.809 4.170 0.004 0.000 0.238 225 I C 2.962 178.859 176.117 -0.367 0.000 1.070 225 I CA 2.002 63.035 61.300 -0.445 0.000 1.332 225 I CB -0.895 37.002 38.000 -0.172 0.000 1.044 225 I HN -0.071 nan 8.210 nan 0.000 0.402 226 S N 0.170 115.758 115.700 -0.187 0.000 2.381 226 S HA -0.198 4.275 4.470 0.004 0.000 0.230 226 S C 1.879 176.386 174.600 -0.156 0.000 1.052 226 S CA 2.021 60.143 58.200 -0.130 0.000 1.068 226 S CB -0.279 62.888 63.200 -0.056 0.000 0.918 226 S HN 0.265 nan 8.310 nan 0.000 0.448 227 V N 1.422 121.233 119.914 -0.172 0.000 3.406 227 V HA 0.066 4.188 4.120 0.004 0.000 0.263 227 V C 2.298 178.251 176.094 -0.235 0.000 1.172 227 V CA 1.273 63.497 62.300 -0.126 0.000 1.140 227 V CB 0.148 31.971 31.823 -0.001 0.000 0.784 227 V HN 0.743 nan 8.190 nan 0.000 0.467 228 S N -0.369 115.024 115.700 -0.512 0.000 2.475 228 S HA 0.249 4.721 4.470 0.004 0.000 0.224 228 S C 1.716 176.090 174.600 -0.377 0.000 1.042 228 S CA 0.643 58.446 58.200 -0.662 0.000 0.935 228 S CB 0.388 62.590 63.200 -1.663 0.000 0.801 228 S HN 1.046 nan 8.310 nan 0.000 0.509 229 G N 1.512 110.112 108.800 -0.334 0.000 2.225 229 G HA2 -0.276 3.686 3.960 0.004 0.000 0.264 229 G HA3 -0.276 3.686 3.960 0.004 0.000 0.264 229 G C 0.717 175.501 174.900 -0.193 0.000 1.060 229 G CA 0.534 45.509 45.100 -0.209 0.000 0.833 229 G HN 1.356 nan 8.290 nan 0.000 0.498 230 V N -3.187 116.568 119.914 -0.265 0.000 2.667 230 V HA 0.321 4.443 4.120 0.004 0.000 0.252 230 V C 2.644 178.664 176.094 -0.123 0.000 1.065 230 V CA 2.138 64.335 62.300 -0.170 0.000 1.083 230 V CB -0.569 31.148 31.823 -0.176 0.000 0.692 230 V HN 1.465 nan 8.190 nan 0.000 0.468 231 A N 0.321 123.059 122.820 -0.137 0.000 2.235 231 A HA 0.001 4.323 4.320 0.004 0.000 0.208 231 A C 1.454 178.991 177.584 -0.077 0.000 1.172 231 A CA 1.045 53.023 52.037 -0.098 0.000 0.786 231 A CB -0.806 18.136 19.000 -0.097 0.000 0.804 231 A HN 0.608 nan 8.150 nan 0.000 0.479 232 D N 0.711 121.065 120.400 -0.077 0.000 2.240 232 D HA -0.126 4.516 4.640 0.004 0.000 0.204 232 D C 0.725 176.994 176.300 -0.053 0.000 1.018 232 D CA 1.652 55.617 54.000 -0.059 0.000 0.887 232 D CB -0.170 40.598 40.800 -0.053 0.000 1.087 232 D HN 0.372 nan 8.370 nan 0.000 0.464 233 D N -0.535 119.833 120.400 -0.053 0.000 2.317 233 D HA 0.101 4.744 4.640 0.004 0.000 0.252 233 D C -2.048 174.214 176.300 -0.063 0.000 1.174 233 D CA -1.987 51.981 54.000 -0.054 0.000 0.866 233 D CB 1.406 42.174 40.800 -0.054 0.000 1.127 233 D HN -0.094 nan 8.370 nan 0.000 0.467 234 P HA 0.049 nan 4.420 nan 0.000 0.242 234 P C 0.300 177.555 177.300 -0.075 0.000 1.197 234 P CA 0.460 63.524 63.100 -0.060 0.000 0.765 234 P CB 0.201 31.871 31.700 -0.050 0.000 0.936 235 N N -0.778 117.866 118.700 -0.094 0.000 2.235 235 N HA 0.078 4.821 4.740 0.004 0.000 0.209 235 N C 0.062 175.442 175.510 -0.217 0.000 1.122 235 N CA -0.073 52.892 53.050 -0.141 0.000 0.845 235 N CB 0.058 38.471 38.487 -0.124 0.000 1.004 235 N HN 0.142 nan 8.380 nan 0.000 0.499 236 N N 0.721 119.329 118.700 -0.153 0.000 2.482 236 N HA 0.032 4.774 4.740 0.004 0.000 0.260 236 N C -0.469 174.957 175.510 -0.139 0.000 1.236 236 N CA 0.213 53.181 53.050 -0.136 0.000 0.938 236 N CB 0.386 38.843 38.487 -0.049 0.000 1.128 236 N HN 0.023 nan 8.380 nan 0.000 0.448 237 Y N 1.541 121.867 120.300 0.043 0.000 2.465 237 Y HA -0.015 4.537 4.550 0.003 0.000 0.331 237 Y C 1.494 177.436 175.900 0.069 0.000 1.102 237 Y CA -0.281 57.857 58.100 0.064 0.000 1.358 237 Y CB 0.417 38.931 38.460 0.090 0.000 1.213 237 Y HN 0.429 nan 8.280 nan 0.000 0.525 238 L N 3.311 124.637 121.223 0.171 0.000 2.051 238 L HA -0.169 4.174 4.340 0.004 0.000 0.214 238 L C -0.040 176.869 176.870 0.065 0.000 1.076 238 L CA 1.783 56.633 54.840 0.016 0.000 0.758 238 L CB -0.502 41.456 42.059 -0.168 0.000 0.890 238 L HN 0.371 nan 8.230 nan 0.000 0.433 239 F N -0.363 119.783 119.950 0.326 0.000 2.421 239 F HA 0.482 5.011 4.527 0.003 0.000 0.337 239 F C 0.681 176.617 175.800 0.226 0.000 1.105 239 F CA -0.751 57.383 58.000 0.224 0.000 1.049 239 F CB 0.797 39.765 39.000 -0.054 0.000 1.139 239 F HN 0.179 nan 8.300 nan 0.000 0.479 240 C N 1.463 121.052 119.300 0.481 0.000 3.318 240 C HA 0.846 5.308 4.460 0.004 0.000 0.329 240 C C -0.314 174.813 174.990 0.228 0.000 1.449 240 C CA -1.556 57.649 59.018 0.311 0.000 1.397 240 C CB 1.851 29.780 27.740 0.315 0.000 1.810 240 C HN 0.972 nan 8.230 nan 0.000 0.449 241 R N 0.830 121.421 120.500 0.151 0.000 2.615 241 R HA 0.757 5.100 4.340 0.004 0.000 0.270 241 R C -1.256 175.131 176.300 0.146 0.000 1.081 241 R CA -0.320 55.840 56.100 0.100 0.000 1.154 241 R CB 0.272 30.608 30.300 0.060 0.000 1.063 241 R HN 0.611 nan 8.270 nan 0.000 0.519 242 V N 1.781 121.758 119.914 0.106 0.000 2.623 242 V HA 0.384 4.506 4.120 0.004 0.000 0.304 242 V C -0.034 176.104 176.094 0.073 0.000 1.054 242 V CA -0.945 61.428 62.300 0.121 0.000 0.882 242 V CB 1.783 33.703 31.823 0.162 0.000 1.002 242 V HN 0.738 nan 8.190 nan 0.000 0.424 243 R N 2.087 122.627 120.500 0.067 0.000 2.549 243 R HA 0.449 4.791 4.340 0.004 0.000 0.259 243 R C 1.155 177.481 176.300 0.043 0.000 1.095 243 R CA -0.771 55.357 56.100 0.047 0.000 1.148 243 R CB 1.051 31.376 30.300 0.042 0.000 1.181 243 R HN 0.595 nan 8.270 nan 0.000 0.571 244 K N 1.184 121.604 120.400 0.033 0.000 2.066 244 K HA -0.306 4.016 4.320 0.004 0.000 0.221 244 K C 1.482 178.102 176.600 0.033 0.000 1.056 244 K CA 2.784 59.089 56.287 0.030 0.000 0.950 244 K CB -0.446 32.069 32.500 0.024 0.000 0.726 244 K HN 0.627 nan 8.250 nan 0.000 0.456 245 N N -0.770 117.950 118.700 0.032 0.000 2.609 245 N HA -0.035 4.708 4.740 0.004 0.000 0.190 245 N C 0.848 176.381 175.510 0.039 0.000 1.157 245 N CA 0.993 54.062 53.050 0.031 0.000 0.918 245 N CB 0.345 38.848 38.487 0.026 0.000 0.978 245 N HN 0.330 nan 8.380 nan 0.000 0.448 246 G N -1.255 107.574 108.800 0.050 0.000 2.136 246 G HA2 -0.248 3.714 3.960 0.004 0.000 0.242 246 G HA3 -0.248 3.714 3.960 0.004 0.000 0.242 246 G C -0.327 174.616 174.900 0.071 0.000 0.989 246 G CA 0.186 45.326 45.100 0.066 0.000 0.682 246 G HN 0.284 nan 8.290 nan 0.000 0.522 247 V N 1.310 121.260 119.914 0.061 0.000 2.406 247 V HA 0.693 4.815 4.120 0.004 0.000 0.272 247 V C 1.139 177.280 176.094 0.077 0.000 1.043 247 V CA -0.230 62.102 62.300 0.054 0.000 0.915 247 V CB 1.101 32.945 31.823 0.035 0.000 0.988 247 V HN 1.072 nan 8.190 nan 0.000 0.466 248 A N 4.336 127.204 122.820 0.081 0.000 2.492 248 A HA 0.596 4.918 4.320 0.004 0.000 0.236 248 A C 0.643 178.278 177.584 0.084 0.000 1.078 248 A CA 0.435 52.541 52.037 0.116 0.000 0.773 248 A CB 0.303 19.324 19.000 0.035 0.000 1.023 248 A HN 1.547 nan 8.150 nan 0.000 0.504 249 A N 2.713 125.601 122.820 0.113 0.000 3.159 249 A HA 0.613 4.935 4.320 0.004 0.000 0.330 249 A C -2.600 175.043 177.584 0.099 0.000 1.032 249 A CA -1.351 50.736 52.037 0.084 0.000 0.841 249 A CB -0.193 18.854 19.000 0.078 0.000 1.093 249 A HN 0.589 nan 8.150 nan 0.000 0.478 250 P HA 0.191 nan 4.420 nan 0.000 0.266 250 P C 0.116 177.464 177.300 0.080 0.000 1.186 250 P CA 0.667 63.815 63.100 0.079 0.000 0.767 250 P CB 0.823 32.533 31.700 0.017 0.000 0.820 251 S N 0.591 116.357 115.700 0.110 0.000 2.550 251 S HA 0.640 5.112 4.470 0.004 0.000 0.270 251 S C -0.121 174.521 174.600 0.069 0.000 1.145 251 S CA -0.114 58.148 58.200 0.102 0.000 0.852 251 S CB 1.150 64.439 63.200 0.149 0.000 1.119 251 S HN 0.326 nan 8.310 nan 0.000 0.465 252 A N 1.545 124.356 122.820 -0.015 0.000 2.431 252 A HA 0.352 4.674 4.320 0.004 0.000 0.239 252 A C 1.233 178.736 177.584 -0.134 0.000 1.230 252 A CA 0.840 52.769 52.037 -0.180 0.000 0.928 252 A CB -0.256 18.658 19.000 -0.144 0.000 1.006 252 A HN 1.136 nan 8.150 nan 0.000 0.520 253 T N -5.056 109.546 114.554 0.079 0.000 3.087 253 T HA 0.352 4.705 4.350 0.004 0.000 0.283 253 T C 0.200 175.050 174.700 0.250 0.000 0.956 253 T CA 0.539 62.730 62.100 0.152 0.000 0.894 253 T CB 0.080 68.991 68.868 0.073 0.000 1.160 253 T HN 0.163 nan 8.240 nan 0.000 0.532 254 S N 2.140 118.021 115.700 0.302 0.000 2.733 254 S HA 0.464 4.937 4.470 0.004 0.000 0.294 254 S C -0.667 174.032 174.600 0.164 0.000 1.149 254 S CA -0.770 57.545 58.200 0.192 0.000 1.034 254 S CB 1.170 64.436 63.200 0.109 0.000 1.015 254 S HN 0.605 nan 8.310 nan 0.000 0.486 255 Q N 2.900 122.610 119.800 -0.149 0.000 2.256 255 Q HA 0.565 4.907 4.340 0.004 0.000 0.232 255 Q C -0.317 175.591 176.000 -0.153 0.000 0.965 255 Q CA -1.031 54.511 55.803 -0.435 0.000 0.908 255 Q CB 0.690 28.839 28.738 -0.981 0.000 1.209 255 Q HN 0.499 nan 8.270 nan 0.000 0.489 256 L N 2.265 123.424 121.223 -0.105 0.000 2.477 256 L HA 0.079 4.422 4.340 0.004 0.000 0.272 256 L C -0.156 176.647 176.870 -0.112 0.000 1.157 256 L CA 0.626 55.422 54.840 -0.074 0.000 0.889 256 L CB 0.690 42.710 42.059 -0.065 0.000 1.158 256 L HN 0.845 nan 8.230 nan 0.000 0.473 257 S N 2.196 117.845 115.700 -0.084 0.000 2.563 257 S HA 0.012 4.485 4.470 0.004 0.000 0.284 257 S C 1.382 175.930 174.600 -0.087 0.000 1.331 257 S CA 0.133 58.293 58.200 -0.068 0.000 1.047 257 S CB 0.388 63.565 63.200 -0.038 0.000 0.859 257 S HN 0.863 nan 8.310 nan 0.000 0.514 258 T N 0.486 115.009 114.554 -0.050 0.000 2.977 258 T HA -0.103 4.249 4.350 0.004 0.000 0.271 258 T C 1.644 176.324 174.700 -0.033 0.000 1.105 258 T CA 0.992 63.068 62.100 -0.039 0.000 1.116 258 T CB -0.345 68.535 68.868 0.020 0.000 0.878 258 T HN 0.664 nan 8.240 nan 0.000 0.509 259 R N 1.900 122.383 120.500 -0.028 0.000 2.115 259 R HA 0.282 4.624 4.340 0.004 0.000 0.230 259 R C 2.434 178.712 176.300 -0.037 0.000 1.111 259 R CA 1.318 57.408 56.100 -0.017 0.000 0.976 259 R CB -1.022 29.272 30.300 -0.009 0.000 0.870 259 R HN 0.469 nan 8.270 nan 0.000 0.445 260 A N 0.107 122.879 122.820 -0.081 0.000 1.970 260 A HA 0.025 4.347 4.320 0.004 0.000 0.216 260 A C 2.059 179.519 177.584 -0.207 0.000 1.170 260 A CA 1.001 52.966 52.037 -0.121 0.000 0.645 260 A CB -0.393 18.524 19.000 -0.138 0.000 0.816 260 A HN 0.326 nan 8.150 nan 0.000 0.447 261 L N -0.643 120.408 121.223 -0.286 0.000 2.141 261 L HA -0.151 4.191 4.340 0.004 0.000 0.209 261 L C 2.394 179.255 176.870 -0.014 0.000 1.094 261 L CA 1.327 55.881 54.840 -0.476 0.000 0.763 261 L CB -0.630 41.054 42.059 -0.625 0.000 0.908 261 L HN 0.408 nan 8.230 nan 0.000 0.437 262 E N 0.504 120.751 120.200 0.080 0.000 2.110 262 E HA -0.170 4.182 4.350 0.004 0.000 0.193 262 E C 2.298 179.004 176.600 0.177 0.000 0.988 262 E CA 1.066 57.578 56.400 0.187 0.000 0.804 262 E CB -0.287 29.473 29.700 0.099 0.000 0.745 262 E HN 0.571 nan 8.360 nan 0.000 0.458 263 G N 1.238 110.079 108.800 0.068 0.000 2.422 263 G HA2 -0.222 3.740 3.960 0.004 0.000 0.218 263 G HA3 -0.222 3.740 3.960 0.004 0.000 0.218 263 G C 1.581 176.521 174.900 0.066 0.000 1.146 263 G CA 0.415 45.547 45.100 0.054 0.000 0.769 263 G HN 0.127 nan 8.290 nan 0.000 0.547 264 I N -0.470 120.098 120.570 -0.003 0.000 2.286 264 I HA -0.111 4.061 4.170 0.004 0.000 0.248 264 I C 2.378 178.533 176.117 0.064 0.000 1.115 264 I CA 0.825 62.100 61.300 -0.042 0.000 1.392 264 I CB -0.235 37.642 38.000 -0.205 0.000 1.065 264 I HN 0.055 nan 8.210 nan 0.000 0.418 265 F N 1.069 121.105 119.950 0.144 0.000 2.206 265 F HA -0.178 4.351 4.527 0.003 0.000 0.298 265 F C 2.616 178.604 175.800 0.314 0.000 1.090 265 F CA 1.626 59.749 58.000 0.207 0.000 1.323 265 F CB -0.355 38.748 39.000 0.173 0.000 1.028 265 F HN 0.081 nan 8.300 nan 0.000 0.492 266 E N -0.047 120.388 120.200 0.392 0.000 2.107 266 E HA -0.132 4.220 4.350 0.004 0.000 0.191 266 E C 2.251 179.007 176.600 0.260 0.000 0.982 266 E CA 0.931 57.501 56.400 0.283 0.000 0.809 266 E CB -0.112 29.686 29.700 0.164 0.000 0.756 266 E HN 0.285 nan 8.360 nan 0.000 0.459 267 A N 0.164 123.107 122.820 0.204 0.000 1.929 267 A HA -0.107 4.216 4.320 0.004 0.000 0.216 267 A C 2.335 180.040 177.584 0.202 0.000 1.176 267 A CA 1.740 53.870 52.037 0.155 0.000 0.628 267 A CB -0.746 18.308 19.000 0.091 0.000 0.816 267 A HN 0.320 nan 8.150 nan 0.000 0.444 268 T N -1.229 113.491 114.554 0.277 0.000 2.915 268 T HA -0.121 4.231 4.350 0.004 0.000 0.269 268 T C 1.835 176.834 174.700 0.499 0.000 1.071 268 T CA 1.284 63.594 62.100 0.349 0.000 1.132 268 T CB -0.399 68.678 68.868 0.348 0.000 0.878 268 T HN 0.650 nan 8.240 nan 0.000 0.479 269 H N 1.202 120.539 119.070 0.444 0.000 2.395 269 H HA 0.130 4.688 4.556 0.003 0.000 0.299 269 H C 2.547 177.947 175.328 0.121 0.000 1.070 269 H CA 1.135 57.273 56.048 0.149 0.000 1.356 269 H CB 0.071 29.790 29.762 -0.071 0.000 1.401 269 H HN 0.239 nan 8.280 nan 0.000 0.524 270 R N 0.401 121.022 120.500 0.202 0.000 2.090 270 R HA -0.058 4.284 4.340 0.004 0.000 0.228 270 R C 2.547 178.868 176.300 0.034 0.000 1.110 270 R CA 0.524 56.698 56.100 0.125 0.000 0.973 270 R CB -0.163 30.213 30.300 0.126 0.000 0.869 270 R HN 0.252 nan 8.270 nan 0.000 0.440 271 L N 0.992 122.241 121.223 0.043 0.000 2.081 271 L HA -0.195 4.147 4.340 0.004 0.000 0.212 271 L C 1.707 178.523 176.870 -0.091 0.000 1.080 271 L CA 1.892 56.733 54.840 0.002 0.000 0.754 271 L CB -0.226 41.859 42.059 0.044 0.000 0.893 271 L HN 0.362 nan 8.230 nan 0.000 0.433 272 I N -2.678 117.768 120.570 -0.207 0.000 3.339 272 I HA -0.177 3.995 4.170 0.004 0.000 0.285 272 I C 1.252 176.958 176.117 -0.685 0.000 1.201 272 I CA 0.374 61.382 61.300 -0.487 0.000 1.434 272 I CB 0.119 37.707 38.000 -0.686 0.000 1.152 272 I HN 0.090 nan 8.210 nan 0.000 0.443 273 Y N 0.734 120.876 120.300 -0.263 0.000 2.500 273 Y HA 0.458 5.010 4.550 0.003 0.000 0.246 273 Y C 1.338 177.167 175.900 -0.119 0.000 1.146 273 Y CA 0.145 58.096 58.100 -0.248 0.000 1.230 273 Y CB 0.505 38.678 38.460 -0.478 0.000 1.214 273 Y HN 0.152 nan 8.280 nan 0.000 0.526 274 G N 1.343 110.155 108.800 0.019 0.000 2.642 274 G HA2 -0.078 3.884 3.960 0.004 0.000 0.231 274 G HA3 -0.078 3.884 3.960 0.004 0.000 0.231 274 G C -0.185 174.763 174.900 0.079 0.000 1.338 274 G CA -0.682 44.443 45.100 0.041 0.000 0.883 274 G HN 0.585 nan 8.290 nan 0.000 0.570 275 A N -0.176 122.681 122.820 0.061 0.000 2.371 275 A HA 0.660 4.982 4.320 0.004 0.000 0.257 275 A C 0.763 178.384 177.584 0.062 0.000 1.089 275 A CA 0.751 52.825 52.037 0.061 0.000 0.794 275 A CB 0.361 19.384 19.000 0.039 0.000 1.029 275 A HN 0.902 nan 8.150 nan 0.000 0.488 276 K N 1.116 121.549 120.400 0.056 0.000 2.455 276 K HA 0.015 4.337 4.320 0.004 0.000 0.269 276 K C 0.192 176.801 176.600 0.016 0.000 0.972 276 K CA 0.113 56.417 56.287 0.029 0.000 0.938 276 K CB 0.267 32.771 32.500 0.007 0.000 0.931 276 K HN 0.758 nan 8.250 nan 0.000 0.507 277 D N 1.292 121.695 120.400 0.004 0.000 2.300 277 D HA -0.091 4.551 4.640 0.004 0.000 0.235 277 D C 0.484 176.782 176.300 -0.003 0.000 1.338 277 D CA 0.554 54.554 54.000 -0.000 0.000 0.903 277 D CB 0.447 41.242 40.800 -0.008 0.000 1.180 277 D HN 0.514 nan 8.370 nan 0.000 0.485 278 D N -1.866 118.532 120.400 -0.004 0.000 2.349 278 D HA -0.078 4.564 4.640 0.004 0.000 0.215 278 D C 1.606 177.900 176.300 -0.011 0.000 1.016 278 D CA 0.299 54.296 54.000 -0.005 0.000 0.870 278 D CB -0.004 40.795 40.800 -0.003 0.000 0.917 278 D HN 0.160 nan 8.370 nan 0.000 0.524 279 S N 0.121 115.813 115.700 -0.014 0.000 2.423 279 S HA 0.066 4.538 4.470 0.004 0.000 0.231 279 S C 2.153 176.739 174.600 -0.024 0.000 1.014 279 S CA 0.778 58.968 58.200 -0.017 0.000 0.965 279 S CB -0.651 62.539 63.200 -0.017 0.000 0.785 279 S HN 0.510 nan 8.310 nan 0.000 0.495 280 G N -0.011 108.772 108.800 -0.029 0.000 2.199 280 G HA2 -0.246 3.716 3.960 0.004 0.000 0.254 280 G HA3 -0.246 3.716 3.960 0.004 0.000 0.254 280 G C 0.033 174.900 174.900 -0.055 0.000 0.982 280 G CA 0.207 45.284 45.100 -0.039 0.000 0.632 280 G HN 0.562 nan 8.290 nan 0.000 0.529 281 Q N 0.970 120.740 119.800 -0.050 0.000 2.349 281 Q HA 0.248 4.590 4.340 0.004 0.000 0.287 281 Q C 1.123 177.063 176.000 -0.101 0.000 1.044 281 Q CA 0.375 56.141 55.803 -0.060 0.000 0.918 281 Q CB 0.292 29.009 28.738 -0.035 0.000 1.242 281 Q HN 0.591 nan 8.270 nan 0.000 0.405 282 R N 1.933 122.338 120.500 -0.158 0.000 2.490 282 R HA 0.073 4.415 4.340 0.004 0.000 0.280 282 R C -0.463 175.709 176.300 -0.214 0.000 1.077 282 R CA -0.214 55.685 56.100 -0.335 0.000 1.065 282 R CB 0.431 30.377 30.300 -0.591 0.000 1.003 282 R HN 0.574 nan 8.270 nan 0.000 0.470 283 Y N -0.395 119.868 120.300 -0.062 0.000 4.333 283 Y HA -0.189 4.364 4.550 0.004 0.000 0.243 283 Y C 0.758 176.581 175.900 -0.128 0.000 1.191 283 Y CA -0.125 57.928 58.100 -0.078 0.000 2.085 283 Y CB -2.244 36.189 38.460 -0.044 0.000 1.627 283 Y HN 0.625 nan 8.280 nan 0.000 0.716 284 L N -1.194 120.002 121.223 -0.046 0.000 2.554 284 L HA 0.421 4.763 4.340 0.004 0.000 0.226 284 L C 1.278 177.941 176.870 -0.345 0.000 1.137 284 L CA 0.919 55.683 54.840 -0.126 0.000 0.863 284 L CB -0.031 41.977 42.059 -0.086 0.000 0.985 284 L HN 0.391 nan 8.230 nan 0.000 0.451 285 A N -1.959 120.605 122.820 -0.427 0.000 2.609 285 A HA 0.504 4.826 4.320 0.004 0.000 0.291 285 A C -1.495 175.860 177.584 -0.382 0.000 1.096 285 A CA -0.642 50.836 52.037 -0.932 0.000 0.684 285 A CB 0.678 19.361 19.000 -0.529 0.000 1.282 285 A HN 0.014 nan 8.150 nan 0.000 0.412 286 W N 1.563 122.727 121.300 -0.227 0.000 2.209 286 W HA 0.404 5.066 4.660 0.004 0.000 0.344 286 W C 0.859 177.349 176.519 -0.047 0.000 1.285 286 W CA 0.689 58.027 57.345 -0.011 0.000 1.267 286 W CB 0.423 30.044 29.460 0.269 0.000 1.167 286 W HN 0.965 nan 8.180 nan 0.000 0.574 287 S N -0.098 115.595 115.700 -0.012 0.000 2.851 287 S HA 0.649 5.121 4.470 0.004 0.000 0.313 287 S C 0.945 175.240 174.600 -0.507 0.000 1.163 287 S CA -0.283 57.866 58.200 -0.084 0.000 0.850 287 S CB 1.224 64.485 63.200 0.103 0.000 1.245 287 S HN 0.507 nan 8.310 nan 0.000 0.558 288 G N -0.054 108.669 108.800 -0.130 0.000 2.469 288 G HA2 -0.206 3.756 3.960 0.004 0.000 0.220 288 G HA3 -0.206 3.756 3.960 0.004 0.000 0.220 288 G C 0.951 175.761 174.900 -0.150 0.000 1.136 288 G CA 1.188 46.267 45.100 -0.035 0.000 0.759 288 G HN 0.817 nan 8.290 nan 0.000 0.562 289 H N -0.360 118.575 119.070 -0.226 0.000 2.539 289 H HA 0.329 4.887 4.556 0.004 0.000 0.269 289 H C 2.543 177.699 175.328 -0.287 0.000 0.980 289 H CA 0.439 56.374 56.048 -0.189 0.000 1.152 289 H CB 0.433 30.150 29.762 -0.076 0.000 1.407 289 H HN 0.255 nan 8.280 nan 0.000 0.564 290 S N -0.345 115.117 115.700 -0.395 0.000 2.399 290 S HA -0.130 4.342 4.470 0.004 0.000 0.231 290 S C 2.273 176.774 174.600 -0.166 0.000 1.022 290 S CA 0.900 58.929 58.200 -0.285 0.000 0.983 290 S CB -0.051 62.947 63.200 -0.336 0.000 0.803 290 S HN 0.607 nan 8.310 nan 0.000 0.480 291 A N 1.059 123.757 122.820 -0.204 0.000 2.021 291 A HA 0.112 4.434 4.320 0.004 0.000 0.216 291 A C 2.075 179.618 177.584 -0.068 0.000 1.163 291 A CA 0.589 52.665 52.037 0.065 0.000 0.676 291 A CB -0.210 18.847 19.000 0.095 0.000 0.818 291 A HN 0.333 nan 8.150 nan 0.000 0.453 292 R N -0.509 119.859 120.500 -0.221 0.000 2.062 292 R HA -0.082 4.260 4.340 0.004 0.000 0.229 292 R C 2.245 178.414 176.300 -0.219 0.000 1.128 292 R CA 1.559 57.516 56.100 -0.238 0.000 0.960 292 R CB -0.443 29.624 30.300 -0.388 0.000 0.855 292 R HN 0.495 nan 8.270 nan 0.000 0.432 293 V N -0.691 118.977 119.914 -0.410 0.000 2.515 293 V HA -0.011 4.112 4.120 0.004 0.000 0.250 293 V C 1.773 177.757 176.094 -0.183 0.000 1.058 293 V CA 2.240 64.207 62.300 -0.556 0.000 1.064 293 V CB -0.573 30.822 31.823 -0.713 0.000 0.675 293 V HN 0.386 nan 8.190 nan 0.000 0.461 294 G N -0.511 108.249 108.800 -0.067 0.000 2.403 294 G HA2 0.003 3.965 3.960 0.004 0.000 0.216 294 G HA3 0.003 3.965 3.960 0.004 0.000 0.216 294 G C 1.687 176.651 174.900 0.107 0.000 1.154 294 G CA 0.891 46.028 45.100 0.062 0.000 0.784 294 G HN 0.866 nan 8.290 nan 0.000 0.538 295 A N 0.951 123.774 122.820 0.004 0.000 1.930 295 A HA 0.497 4.819 4.320 0.004 0.000 0.215 295 A C 2.742 180.288 177.584 -0.062 0.000 1.176 295 A CA 1.681 53.606 52.037 -0.187 0.000 0.632 295 A CB -0.608 18.040 19.000 -0.587 0.000 0.819 295 A HN 0.609 nan 8.150 nan 0.000 0.445 296 A N 0.324 123.152 122.820 0.013 0.000 1.851 296 A HA -0.221 4.101 4.320 0.004 0.000 0.216 296 A C 2.210 179.818 177.584 0.040 0.000 1.195 296 A CA 1.921 54.009 52.037 0.085 0.000 0.622 296 A CB -0.573 18.505 19.000 0.131 0.000 0.831 296 A HN 0.478 nan 8.150 nan 0.000 0.444 297 R N -0.493 120.025 120.500 0.030 0.000 2.105 297 R HA -0.139 4.204 4.340 0.004 0.000 0.239 297 R C 1.697 178.022 176.300 0.042 0.000 1.135 297 R CA 1.709 57.830 56.100 0.034 0.000 0.967 297 R CB -0.295 30.024 30.300 0.032 0.000 0.861 297 R HN 0.548 nan 8.270 nan 0.000 0.442 298 D N -0.264 120.173 120.400 0.061 0.000 2.178 298 D HA -0.131 4.511 4.640 0.004 0.000 0.202 298 D C 1.793 178.125 176.300 0.053 0.000 0.974 298 D CA 1.200 55.246 54.000 0.076 0.000 0.841 298 D CB 0.016 40.904 40.800 0.146 0.000 0.953 298 D HN 0.259 nan 8.370 nan 0.000 0.478 299 M N 0.637 120.259 119.600 0.038 0.000 2.077 299 M HA -0.109 4.373 4.480 0.004 0.000 0.261 299 M C 2.394 178.710 176.300 0.026 0.000 1.070 299 M CA 1.331 56.648 55.300 0.029 0.000 1.125 299 M CB -0.208 32.407 32.600 0.026 0.000 1.339 299 M HN -0.051 nan 8.290 nan 0.000 0.409 300 A N 1.176 124.009 122.820 0.022 0.000 1.896 300 A HA -0.293 4.029 4.320 0.004 0.000 0.220 300 A C 2.096 179.689 177.584 0.016 0.000 1.206 300 A CA 2.674 54.719 52.037 0.013 0.000 0.647 300 A CB -1.066 17.938 19.000 0.008 0.000 0.828 300 A HN 0.633 nan 8.150 nan 0.000 0.455 301 R N -0.517 119.996 120.500 0.022 0.000 2.189 301 R HA 0.219 4.561 4.340 0.004 0.000 0.218 301 R C 1.675 177.987 176.300 0.021 0.000 1.074 301 R CA 1.256 57.368 56.100 0.021 0.000 0.991 301 R CB -0.347 29.967 30.300 0.024 0.000 0.883 301 R HN 0.359 nan 8.270 nan 0.000 0.457 302 A N 0.261 123.096 122.820 0.026 0.000 2.251 302 A HA 0.320 4.642 4.320 0.004 0.000 0.209 302 A C 1.407 179.003 177.584 0.020 0.000 1.187 302 A CA 0.364 52.416 52.037 0.025 0.000 0.823 302 A CB -0.117 18.902 19.000 0.032 0.000 0.846 302 A HN 0.613 nan 8.150 nan 0.000 0.486 303 G N -1.289 107.521 108.800 0.017 0.000 2.157 303 G HA2 -0.206 3.756 3.960 0.004 0.000 0.248 303 G HA3 -0.206 3.756 3.960 0.004 0.000 0.248 303 G C 0.264 175.173 174.900 0.014 0.000 0.979 303 G CA 0.024 45.132 45.100 0.013 0.000 0.650 303 G HN 0.769 nan 8.290 nan 0.000 0.529 304 V N 1.938 121.862 119.914 0.017 0.000 2.720 304 V HA 0.330 4.452 4.120 0.004 0.000 0.307 304 V C 1.569 177.673 176.094 0.016 0.000 1.071 304 V CA 0.705 63.016 62.300 0.018 0.000 1.199 304 V CB 1.124 32.960 31.823 0.022 0.000 0.900 304 V HN 1.249 nan 8.190 nan 0.000 0.494 305 S N 4.703 120.413 115.700 0.016 0.000 2.562 305 S HA 0.171 4.643 4.470 0.004 0.000 0.281 305 S C 0.965 175.575 174.600 0.017 0.000 1.333 305 S CA -0.572 57.636 58.200 0.013 0.000 1.052 305 S CB 0.609 63.817 63.200 0.014 0.000 0.884 305 S HN 0.435 nan 8.310 nan 0.000 0.506 306 I N 3.732 124.307 120.570 0.008 0.000 2.236 306 I HA -0.048 4.124 4.170 0.004 0.000 0.249 306 I C -0.856 175.275 176.117 0.024 0.000 1.102 306 I CA 0.944 62.247 61.300 0.004 0.000 1.365 306 I CB -1.606 36.386 38.000 -0.013 0.000 1.051 306 I HN 0.617 nan 8.210 nan 0.000 0.420 307 P HA -0.159 nan 4.420 nan 0.000 0.216 307 P C 1.621 178.954 177.300 0.055 0.000 1.153 307 P CA 1.368 64.492 63.100 0.040 0.000 0.848 307 P CB -0.013 31.704 31.700 0.028 0.000 0.787 308 E N -0.751 119.476 120.200 0.045 0.000 2.106 308 E HA -0.109 4.243 4.350 0.004 0.000 0.192 308 E C 2.023 178.666 176.600 0.072 0.000 0.984 308 E CA 0.724 57.152 56.400 0.046 0.000 0.806 308 E CB -0.408 29.311 29.700 0.031 0.000 0.750 308 E HN 0.232 nan 8.360 nan 0.000 0.458 309 I N 0.673 121.296 120.570 0.088 0.000 2.127 309 I HA -0.337 3.835 4.170 0.004 0.000 0.241 309 I C 2.535 178.831 176.117 0.299 0.000 1.075 309 I CA 1.271 62.662 61.300 0.152 0.000 1.334 309 I CB -0.317 37.741 38.000 0.096 0.000 1.040 309 I HN 0.178 nan 8.210 nan 0.000 0.405 310 M N -0.055 119.701 119.600 0.260 0.000 2.144 310 M HA -0.286 4.196 4.480 0.004 0.000 0.260 310 M C 2.360 178.804 176.300 0.240 0.000 1.067 310 M CA 1.911 57.430 55.300 0.365 0.000 1.095 310 M CB -0.397 32.331 32.600 0.212 0.000 1.365 310 M HN 0.194 nan 8.290 nan 0.000 0.406 311 Q N 0.318 120.195 119.800 0.128 0.000 2.167 311 Q HA -0.075 4.268 4.340 0.004 0.000 0.202 311 Q C 1.914 177.920 176.000 0.009 0.000 0.970 311 Q CA 1.866 57.701 55.803 0.054 0.000 0.855 311 Q CB -0.149 28.609 28.738 0.035 0.000 0.911 311 Q HN 0.483 nan 8.270 nan 0.000 0.438 312 A N -0.248 122.592 122.820 0.033 0.000 1.858 312 A HA -0.019 4.303 4.320 0.004 0.000 0.216 312 A C 2.076 179.559 177.584 -0.169 0.000 1.190 312 A CA 1.471 53.487 52.037 -0.035 0.000 0.617 312 A CB -1.095 17.914 19.000 0.016 0.000 0.827 312 A HN 0.508 nan 8.150 nan 0.000 0.443 313 G N -2.248 106.387 108.800 -0.275 0.000 3.233 313 G HA2 0.394 4.356 3.960 0.004 0.000 0.227 313 G HA3 0.394 4.356 3.960 0.004 0.000 0.227 313 G C 1.097 175.434 174.900 -0.939 0.000 1.175 313 G CA 0.505 45.037 45.100 -0.947 0.000 0.781 313 G HN 1.614 nan 8.290 nan 0.000 0.542 314 G N -0.772 107.778 108.800 -0.417 0.000 2.175 314 G HA2 -0.280 3.682 3.960 0.004 0.000 0.265 314 G HA3 -0.280 3.682 3.960 0.004 0.000 0.265 314 G C 0.408 175.213 174.900 -0.159 0.000 0.979 314 G CA 0.062 45.000 45.100 -0.270 0.000 0.663 314 G HN 0.334 nan 8.290 nan 0.000 0.533 315 W N 1.674 122.979 121.300 0.009 0.000 2.605 315 W HA 0.404 5.065 4.660 0.002 0.000 0.327 315 W C 1.632 178.154 176.519 0.006 0.000 1.332 315 W CA 0.320 57.673 57.345 0.013 0.000 1.403 315 W CB -0.073 29.397 29.460 0.017 0.000 1.452 315 W HN 0.314 nan 8.180 nan 0.000 0.503 316 T N -0.833 113.841 114.554 0.199 0.000 3.085 316 T HA -0.087 4.265 4.350 0.004 0.000 0.263 316 T C 0.477 175.239 174.700 0.103 0.000 1.127 316 T CA 0.633 62.804 62.100 0.119 0.000 1.103 316 T CB 0.274 69.187 68.868 0.076 0.000 0.921 316 T HN 0.345 nan 8.240 nan 0.000 0.510 317 N N -0.428 118.344 118.700 0.120 0.000 2.321 317 N HA 0.286 5.029 4.740 0.004 0.000 0.290 317 N C 0.417 175.934 175.510 0.012 0.000 1.212 317 N CA -0.500 52.583 53.050 0.055 0.000 0.767 317 N CB 2.506 41.017 38.487 0.040 0.000 1.494 317 N HN -0.061 nan 8.380 nan 0.000 0.479 318 V N 1.694 121.588 119.914 -0.034 0.000 3.235 318 V HA 0.026 4.148 4.120 0.004 0.000 0.259 318 V C 1.904 177.903 176.094 -0.158 0.000 1.133 318 V CA 0.573 62.822 62.300 -0.084 0.000 1.128 318 V CB -0.492 31.296 31.823 -0.058 0.000 0.757 318 V HN 0.637 nan 8.190 nan 0.000 0.469 319 N N 1.047 119.660 118.700 -0.145 0.000 2.250 319 N HA -0.056 4.686 4.740 0.004 0.000 0.181 319 N C 1.767 177.125 175.510 -0.253 0.000 1.017 319 N CA 1.366 54.319 53.050 -0.162 0.000 0.866 319 N CB 0.018 38.438 38.487 -0.111 0.000 0.985 319 N HN 0.388 nan 8.380 nan 0.000 0.429 320 I N 0.856 121.228 120.570 -0.329 0.000 2.493 320 I HA -0.092 4.080 4.170 0.004 0.000 0.254 320 I C 2.291 177.979 176.117 -0.715 0.000 1.160 320 I CA 0.710 61.713 61.300 -0.494 0.000 1.445 320 I CB -1.412 36.345 38.000 -0.405 0.000 1.086 320 I HN -0.131 nan 8.210 nan 0.000 0.433 321 V N 1.018 120.497 119.914 -0.724 0.000 2.379 321 V HA -0.207 3.916 4.120 0.004 0.000 0.245 321 V C 2.739 178.627 176.094 -0.344 0.000 1.044 321 V CA 1.281 63.180 62.300 -0.668 0.000 1.036 321 V CB -0.496 30.959 31.823 -0.613 0.000 0.664 321 V HN 0.264 nan 8.190 nan 0.000 0.453 322 M N 0.177 119.613 119.600 -0.274 0.000 2.202 322 M HA -0.114 4.368 4.480 0.004 0.000 0.262 322 M C 1.434 177.626 176.300 -0.180 0.000 1.063 322 M CA 1.334 56.528 55.300 -0.177 0.000 1.097 322 M CB -1.436 31.077 32.600 -0.144 0.000 1.382 322 M HN 0.329 nan 8.290 nan 0.000 0.413 323 N N -0.732 117.800 118.700 -0.279 0.000 2.362 323 N HA 0.072 4.814 4.740 0.004 0.000 0.211 323 N C 0.784 176.068 175.510 -0.377 0.000 1.170 323 N CA 0.336 53.203 53.050 -0.305 0.000 0.828 323 N CB 0.156 38.430 38.487 -0.354 0.000 1.034 323 N HN 0.517 nan 8.380 nan 0.000 0.475 324 Y N -0.953 119.259 120.300 -0.147 0.000 2.652 324 Y HA 0.256 4.808 4.550 0.003 0.000 0.275 324 Y C 1.703 177.556 175.900 -0.080 0.000 1.133 324 Y CA -0.299 57.738 58.100 -0.105 0.000 1.246 324 Y CB 0.490 38.883 38.460 -0.112 0.000 1.334 324 Y HN -0.070 nan 8.280 nan 0.000 0.493 325 I N 0.261 120.870 120.570 0.064 0.000 2.916 325 I HA -0.233 3.939 4.170 0.004 0.000 0.267 325 I C 2.265 178.382 176.117 0.000 0.000 1.263 325 I CA 0.775 62.086 61.300 0.018 0.000 1.471 325 I CB -0.418 37.573 38.000 -0.014 0.000 1.089 325 I HN 0.165 nan 8.210 nan 0.000 0.468 326 R N 1.573 122.064 120.500 -0.014 0.000 2.271 326 R HA -0.287 4.055 4.340 0.004 0.000 0.235 326 R C 1.448 177.747 176.300 -0.002 0.000 1.112 326 R CA 2.529 58.616 56.100 -0.022 0.000 0.886 326 R CB -0.415 29.866 30.300 -0.032 0.000 0.934 326 R HN 0.445 nan 8.270 nan 0.000 0.420 327 N N 0.446 119.158 118.700 0.020 0.000 2.322 327 N HA -0.054 4.688 4.740 0.004 0.000 0.194 327 N C 1.242 176.762 175.510 0.017 0.000 1.126 327 N CA 0.023 53.082 53.050 0.016 0.000 0.845 327 N CB 0.352 38.850 38.487 0.019 0.000 0.976 327 N HN 0.177 nan 8.380 nan 0.000 0.475 328 L N 1.244 122.478 121.223 0.019 0.000 2.179 328 L HA 0.071 4.413 4.340 0.004 0.000 0.208 328 L C 0.624 177.499 176.870 0.008 0.000 1.096 328 L CA 1.235 56.084 54.840 0.016 0.000 0.779 328 L CB -0.518 41.551 42.059 0.018 0.000 0.922 328 L HN -0.045 nan 8.230 nan 0.000 0.443 329 D N 0.570 120.972 120.400 0.002 0.000 2.497 329 D HA -0.041 4.601 4.640 0.004 0.000 0.285 329 D C 0.411 176.711 176.300 -0.001 0.000 1.452 329 D CA 0.741 54.739 54.000 -0.003 0.000 1.132 329 D CB 0.240 41.034 40.800 -0.009 0.000 1.132 329 D HN 0.562 nan 8.370 nan 0.000 0.555 330 S N 2.477 118.177 115.700 0.001 0.000 4.094 330 S HA 0.278 4.750 4.470 0.004 0.000 0.236 330 S C 0.110 174.710 174.600 0.001 0.000 1.056 330 S CA -0.746 57.455 58.200 0.002 0.000 1.564 330 S CB 0.727 63.930 63.200 0.005 0.000 1.097 330 S HN 0.183 nan 8.310 nan 0.000 0.734 331 E N 2.368 122.569 120.200 0.002 0.000 2.292 331 E HA 0.251 4.603 4.350 0.004 0.000 0.265 331 E C 0.661 177.262 176.600 0.001 0.000 1.093 331 E CA 0.357 56.758 56.400 0.001 0.000 0.922 331 E CB 0.371 30.072 29.700 0.002 0.000 1.001 331 E HN 0.737 nan 8.360 nan 0.000 0.444 332 T N 0.670 115.224 114.554 -0.000 0.000 3.026 332 T HA 0.223 4.575 4.350 0.004 0.000 0.245 332 T C 1.300 176.000 174.700 -0.000 0.000 1.004 332 T CA 0.274 62.374 62.100 -0.000 0.000 1.069 332 T CB -0.155 68.712 68.868 -0.002 0.000 1.005 332 T HN 0.534 nan 8.240 nan 0.000 0.472 333 G N 1.724 110.523 108.800 -0.001 0.000 2.323 333 G HA2 -0.086 3.876 3.960 0.004 0.000 0.292 333 G HA3 -0.086 3.876 3.960 0.004 0.000 0.292 333 G C 0.926 175.826 174.900 -0.001 0.000 1.040 333 G CA 0.365 45.464 45.100 -0.001 0.000 0.942 333 G HN 0.979 nan 8.290 nan 0.000 0.506 334 A N -0.206 122.613 122.820 -0.002 0.000 1.855 334 A HA 0.157 4.479 4.320 0.004 0.000 0.215 334 A C 2.512 180.095 177.584 -0.002 0.000 1.191 334 A CA 2.104 54.140 52.037 -0.002 0.000 0.613 334 A CB -0.291 18.707 19.000 -0.003 0.000 0.829 334 A HN 0.493 nan 8.150 nan 0.000 0.442 335 M N 0.060 119.658 119.600 -0.002 0.000 2.149 335 M HA -0.127 4.355 4.480 0.004 0.000 0.261 335 M C 2.189 178.488 176.300 -0.002 0.000 1.064 335 M CA 1.277 56.575 55.300 -0.003 0.000 1.102 335 M CB -1.282 31.316 32.600 -0.003 0.000 1.369 335 M HN 0.277 nan 8.290 nan 0.000 0.408 336 V N 0.609 120.522 119.914 -0.002 0.000 2.287 336 V HA -0.302 3.821 4.120 0.004 0.000 0.248 336 V C 2.423 178.517 176.094 -0.001 0.000 1.053 336 V CA 1.894 64.194 62.300 -0.001 0.000 1.027 336 V CB -0.932 30.891 31.823 -0.001 0.000 0.646 336 V HN 0.469 nan 8.190 nan 0.000 0.447 337 R N -0.055 120.445 120.500 -0.000 0.000 2.073 337 R HA -0.102 4.241 4.340 0.004 0.000 0.234 337 R C 2.335 178.635 176.300 -0.000 0.000 1.134 337 R CA 1.212 57.312 56.100 -0.000 0.000 0.952 337 R CB -0.844 29.456 30.300 0.000 0.000 0.850 337 R HN 0.291 nan 8.270 nan 0.000 0.433 338 L N 1.564 122.787 121.223 -0.001 0.000 2.051 338 L HA -0.179 4.163 4.340 0.004 0.000 0.214 338 L C 2.193 179.062 176.870 -0.001 0.000 1.076 338 L CA 1.707 56.546 54.840 -0.001 0.000 0.758 338 L CB -0.788 41.270 42.059 -0.001 0.000 0.890 338 L HN 0.271 nan 8.230 nan 0.000 0.433 339 L N -0.833 120.389 121.223 -0.001 0.000 2.156 339 L HA -0.159 4.183 4.340 0.004 0.000 0.208 339 L C 1.615 178.484 176.870 -0.001 0.000 1.095 339 L CA 0.817 55.657 54.840 -0.001 0.000 0.770 339 L CB -0.054 42.004 42.059 -0.001 0.000 0.914 339 L HN 0.248 nan 8.230 nan 0.000 0.439 340 E N -0.362 119.837 120.200 -0.001 0.000 2.335 340 E HA 0.049 4.401 4.350 0.004 0.000 0.191 340 E C -0.688 175.912 176.600 -0.000 0.000 1.077 340 E CA -0.086 56.313 56.400 -0.000 0.000 1.010 340 E CB 0.259 29.959 29.700 -0.000 0.000 1.141 340 E HN 0.293 nan 8.360 nan 0.000 0.452 341 D N 0.000 120.400 120.400 -0.000 0.000 6.856 341 D HA 0.000 4.642 4.640 0.004 0.000 0.175 341 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 341 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683