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 1nzb_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 0.000 174.635 174.600 0.058 0.000 1.055 20 S CA 0.000 58.239 58.200 0.065 0.000 1.107 20 S CB 0.000 63.237 63.200 0.061 0.000 0.593 21 D N 0.338 120.767 120.400 0.048 0.000 2.369 21 D HA 0.222 4.862 4.640 -0.000 0.000 0.231 21 D C 1.556 177.883 176.300 0.045 0.000 0.967 21 D CA 1.126 55.151 54.000 0.042 0.000 0.905 21 D CB 0.012 40.833 40.800 0.035 0.000 1.044 21 D HN 0.598 nan 8.370 nan 0.000 0.487 22 E N 0.062 120.289 120.200 0.046 0.000 2.160 22 E HA -0.119 4.230 4.350 -0.000 0.000 0.195 22 E C 2.174 178.809 176.600 0.059 0.000 0.991 22 E CA 0.641 57.070 56.400 0.048 0.000 0.810 22 E CB 0.222 29.948 29.700 0.044 0.000 0.742 22 E HN 0.119 nan 8.360 nan 0.000 0.466 23 V N 1.411 121.367 119.914 0.070 0.000 2.307 23 V HA -0.248 3.871 4.120 -0.000 0.000 0.245 23 V C 2.230 178.363 176.094 0.065 0.000 1.045 23 V CA 1.790 64.144 62.300 0.090 0.000 1.024 23 V CB -0.485 31.422 31.823 0.139 0.000 0.651 23 V HN 0.217 nan 8.190 nan 0.000 0.449 24 R N 0.196 120.724 120.500 0.047 0.000 2.105 24 R HA -0.220 4.120 4.340 -0.000 0.000 0.239 24 R C 2.370 178.700 176.300 0.050 0.000 1.135 24 R CA 1.716 57.833 56.100 0.028 0.000 0.967 24 R CB -0.423 29.893 30.300 0.027 0.000 0.861 24 R HN 0.505 nan 8.270 nan 0.000 0.442 25 K N 1.053 121.486 120.400 0.056 0.000 1.965 25 K HA -0.156 4.163 4.320 -0.000 0.000 0.214 25 K C 1.720 178.368 176.600 0.080 0.000 1.046 25 K CA 1.698 58.023 56.287 0.063 0.000 0.944 25 K CB -0.106 32.427 32.500 0.054 0.000 0.726 25 K HN 0.015 nan 8.250 nan 0.000 0.441 26 N N 1.433 120.181 118.700 0.079 0.000 2.069 26 N HA -0.226 4.514 4.740 -0.000 0.000 0.196 26 N C 1.681 177.264 175.510 0.121 0.000 1.024 26 N CA 1.060 54.168 53.050 0.095 0.000 0.869 26 N CB -0.579 37.962 38.487 0.091 0.000 1.035 26 N HN 0.179 nan 8.380 nan 0.000 0.434 27 L N 0.738 122.023 121.223 0.104 0.000 2.013 27 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 27 L C 2.062 179.046 176.870 0.191 0.000 1.073 27 L CA 1.630 56.538 54.840 0.114 0.000 0.753 27 L CB -0.883 41.191 42.059 0.026 0.000 0.890 27 L HN 0.314 nan 8.230 nan 0.000 0.432 28 M N -0.992 118.709 119.600 0.167 0.000 2.175 28 M HA -0.195 4.285 4.480 -0.000 0.000 0.264 28 M C 1.668 178.083 176.300 0.192 0.000 1.063 28 M CA 1.466 56.898 55.300 0.220 0.000 1.119 28 M CB -0.356 32.339 32.600 0.159 0.000 1.377 28 M HN 0.209 nan 8.290 nan 0.000 0.415 29 D N 0.000 120.484 120.400 0.140 0.000 2.178 29 D HA -0.161 4.479 4.640 -0.000 0.000 0.202 29 D C 1.912 178.302 176.300 0.150 0.000 0.974 29 D CA 1.094 55.157 54.000 0.104 0.000 0.841 29 D CB -0.185 40.667 40.800 0.087 0.000 0.953 29 D HN 0.337 nan 8.370 nan 0.000 0.478 30 M N -0.202 119.543 119.600 0.241 0.000 2.200 30 M HA -0.111 4.369 4.480 -0.000 0.000 0.265 30 M C 1.889 178.496 176.300 0.511 0.000 1.066 30 M CA 0.832 56.362 55.300 0.382 0.000 1.127 30 M CB -0.193 32.625 32.600 0.363 0.000 1.379 30 M HN -0.020 nan 8.290 nan 0.000 0.420 31 F N 0.414 120.537 119.950 0.289 0.000 2.335 31 F HA -0.006 4.520 4.527 -0.000 0.000 0.296 31 F C 2.272 178.083 175.800 0.017 0.000 1.091 31 F CA 0.930 59.029 58.000 0.165 0.000 1.399 31 F CB -0.590 38.473 39.000 0.106 0.000 1.067 31 F HN 0.032 nan 8.300 nan 0.000 0.520 32 R N 0.566 120.870 120.500 -0.327 0.000 2.103 32 R HA -0.162 4.178 4.340 -0.000 0.000 0.234 32 R C 0.478 176.570 176.300 -0.346 0.000 1.132 32 R CA 2.166 58.001 56.100 -0.443 0.000 0.925 32 R CB -0.648 29.553 30.300 -0.165 0.000 0.842 32 R HN 0.170 nan 8.270 nan 0.000 0.430 33 D N 0.494 120.809 120.400 -0.141 0.000 3.060 33 D HA 0.007 4.646 4.640 -0.000 0.000 0.245 33 D C 0.665 176.952 176.300 -0.021 0.000 1.274 33 D CA 0.052 53.991 54.000 -0.102 0.000 0.864 33 D CB 0.299 41.056 40.800 -0.070 0.000 1.073 33 D HN 0.432 nan 8.370 nan 0.000 0.473 34 R N -0.108 120.355 120.500 -0.062 0.000 2.328 34 R HA -0.103 4.236 4.340 -0.000 0.000 0.207 34 R C 1.548 177.911 176.300 0.106 0.000 1.056 34 R CA 0.771 56.946 56.100 0.126 0.000 1.016 34 R CB -0.017 29.949 30.300 -0.556 0.000 0.872 34 R HN -0.035 nan 8.270 nan 0.000 0.471 35 Q N 0.762 120.542 119.800 -0.033 0.000 2.435 35 Q HA 0.126 4.465 4.340 -0.000 0.000 0.207 35 Q C 1.860 177.866 176.000 0.011 0.000 0.956 35 Q CA 1.102 56.896 55.803 -0.015 0.000 0.917 35 Q CB 0.118 28.818 28.738 -0.063 0.000 0.997 35 Q HN 0.512 nan 8.270 nan 0.000 0.497 36 A N -0.528 122.253 122.820 -0.065 0.000 1.930 36 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 36 A C 0.251 177.719 177.584 -0.193 0.000 1.175 36 A CA 0.612 52.515 52.037 -0.224 0.000 0.627 36 A CB -0.304 18.413 19.000 -0.471 0.000 0.815 36 A HN 0.343 nan 8.150 nan 0.000 0.443 37 F N -0.180 119.900 119.950 0.216 0.000 2.377 37 F HA 0.434 4.961 4.527 -0.000 0.000 0.328 37 F C 1.193 177.139 175.800 0.243 0.000 1.094 37 F CA -0.272 57.866 58.000 0.230 0.000 1.093 37 F CB 0.993 40.164 39.000 0.285 0.000 1.214 37 F HN 0.022 nan 8.300 nan 0.000 0.518 38 S N 0.974 116.906 115.700 0.387 0.000 2.576 38 S HA -0.042 4.428 4.470 -0.000 0.000 0.272 38 S C 1.311 176.094 174.600 0.306 0.000 1.352 38 S CA -0.255 58.111 58.200 0.276 0.000 1.021 38 S CB 0.772 64.120 63.200 0.245 0.000 0.887 38 S HN 0.840 nan 8.310 nan 0.000 0.542 39 E N 1.900 122.189 120.200 0.148 0.000 2.038 39 E HA -0.230 4.119 4.350 -0.000 0.000 0.195 39 E C 1.411 178.067 176.600 0.093 0.000 1.000 39 E CA 1.598 58.042 56.400 0.074 0.000 0.803 39 E CB -0.323 29.287 29.700 -0.150 0.000 0.750 39 E HN 0.878 nan 8.360 nan 0.000 0.448 40 H N -0.383 118.788 119.070 0.167 0.000 2.489 40 H HA -0.075 4.480 4.556 -0.000 0.000 0.295 40 H C 2.096 177.486 175.328 0.103 0.000 1.082 40 H CA 1.612 57.734 56.048 0.124 0.000 1.295 40 H CB -0.251 29.567 29.762 0.093 0.000 1.380 40 H HN 0.250 nan 8.280 nan 0.000 0.548 41 T N -0.164 114.516 114.554 0.211 0.000 2.812 41 T HA -0.137 4.213 4.350 -0.000 0.000 0.264 41 T C 1.766 176.420 174.700 -0.077 0.000 1.042 41 T CA 0.916 63.038 62.100 0.037 0.000 1.140 41 T CB -0.182 68.676 68.868 -0.017 0.000 0.870 41 T HN 0.412 nan 8.240 nan 0.000 0.445 42 W N 1.675 123.011 121.300 0.060 0.000 2.408 42 W HA 0.110 4.770 4.660 -0.000 0.000 0.311 42 W C 2.501 179.048 176.519 0.045 0.000 1.190 42 W CA 0.656 58.031 57.345 0.049 0.000 1.321 42 W CB -0.266 29.241 29.460 0.078 0.000 1.143 42 W HN 0.093 nan 8.180 nan 0.000 0.501 43 K N -0.322 120.242 120.400 0.273 0.000 2.189 43 K HA -0.277 4.042 4.320 -0.000 0.000 0.207 43 K C 1.829 178.502 176.600 0.122 0.000 1.046 43 K CA 1.652 58.047 56.287 0.180 0.000 0.928 43 K CB -0.238 32.357 32.500 0.159 0.000 0.720 43 K HN 0.075 nan 8.250 nan 0.000 0.458 44 M N 0.415 120.065 119.600 0.083 0.000 2.191 44 M HA -0.063 4.417 4.480 -0.000 0.000 0.262 44 M C 2.226 178.508 176.300 -0.031 0.000 1.083 44 M CA 0.920 56.233 55.300 0.021 0.000 1.154 44 M CB -0.886 31.719 32.600 0.008 0.000 1.344 44 M HN 0.260 nan 8.290 nan 0.000 0.431 45 L N 0.593 121.756 121.223 -0.099 0.000 2.064 45 L HA -0.303 4.037 4.340 -0.000 0.000 0.216 45 L C 2.233 179.093 176.870 -0.018 0.000 1.077 45 L CA 1.541 56.295 54.840 -0.143 0.000 0.766 45 L CB -0.269 41.571 42.059 -0.366 0.000 0.890 45 L HN 0.266 nan 8.230 nan 0.000 0.435 46 L N -1.481 119.771 121.223 0.048 0.000 1.973 46 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 46 L C 2.736 179.638 176.870 0.053 0.000 1.073 46 L CA 1.446 56.337 54.840 0.085 0.000 0.746 46 L CB -1.007 41.127 42.059 0.126 0.000 0.891 46 L HN 0.243 nan 8.230 nan 0.000 0.433 47 S N -0.305 115.421 115.700 0.043 0.000 2.413 47 S HA -0.178 4.292 4.470 -0.000 0.000 0.237 47 S C 1.798 176.389 174.600 -0.015 0.000 1.044 47 S CA 1.665 59.881 58.200 0.027 0.000 1.024 47 S CB -0.217 63.001 63.200 0.029 0.000 0.829 47 S HN 0.218 nan 8.310 nan 0.000 0.475 48 V N 0.370 120.249 119.914 -0.058 0.000 2.331 48 V HA -0.090 4.030 4.120 -0.000 0.000 0.242 48 V C 2.637 178.778 176.094 0.079 0.000 1.034 48 V CA 1.484 63.704 62.300 -0.133 0.000 1.027 48 V CB -1.142 30.559 31.823 -0.203 0.000 0.667 48 V HN 0.630 nan 8.190 nan 0.000 0.457 49 C N -0.006 119.387 119.300 0.155 0.000 2.403 49 C HA -0.168 4.292 4.460 -0.000 0.000 0.279 49 C C 2.880 177.991 174.990 0.201 0.000 1.269 49 C CA 1.064 60.285 59.018 0.338 0.000 1.774 49 C CB -1.240 26.723 27.740 0.372 0.000 1.993 49 C HN 0.483 nan 8.230 nan 0.000 0.496 50 R N 0.651 121.207 120.500 0.093 0.000 2.109 50 R HA -0.173 4.167 4.340 -0.000 0.000 0.227 50 R C 2.583 178.952 176.300 0.116 0.000 1.132 50 R CA 1.954 58.080 56.100 0.043 0.000 0.907 50 R CB -0.854 29.471 30.300 0.042 0.000 0.825 50 R HN 0.482 nan 8.270 nan 0.000 0.432 51 S N 0.135 115.940 115.700 0.175 0.000 2.407 51 S HA -0.227 4.243 4.470 -0.000 0.000 0.235 51 S C 1.506 176.349 174.600 0.405 0.000 1.036 51 S CA 1.478 59.858 58.200 0.300 0.000 1.013 51 S CB -0.334 63.072 63.200 0.343 0.000 0.820 51 S HN 0.543 nan 8.310 nan 0.000 0.476 52 W N 1.402 122.746 121.300 0.073 0.000 2.376 52 W HA -0.108 4.552 4.660 -0.000 0.000 0.324 52 W C 2.485 179.049 176.519 0.076 0.000 1.191 52 W CA 0.911 58.179 57.345 -0.128 0.000 1.282 52 W CB -0.915 28.525 29.460 -0.033 0.000 1.185 52 W HN 0.390 nan 8.180 nan 0.000 0.458 53 A N 1.452 124.271 122.820 -0.002 0.000 1.940 53 A HA -0.284 4.036 4.320 -0.000 0.000 0.221 53 A C 2.069 179.548 177.584 -0.175 0.000 1.190 53 A CA 3.267 55.147 52.037 -0.261 0.000 0.647 53 A CB -1.533 17.203 19.000 -0.439 0.000 0.821 53 A HN 0.530 nan 8.150 nan 0.000 0.457 54 A N -1.425 121.375 122.820 -0.035 0.000 1.842 54 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 54 A C 2.029 179.623 177.584 0.016 0.000 1.206 54 A CA 1.827 53.868 52.037 0.007 0.000 0.630 54 A CB -1.309 17.756 19.000 0.108 0.000 0.839 54 A HN 0.972 nan 8.150 nan 0.000 0.447 55 W N 0.160 121.421 121.300 -0.066 0.000 2.325 55 W HA -0.278 4.382 4.660 -0.000 0.000 0.299 55 W C 2.315 178.692 176.519 -0.236 0.000 1.215 55 W CA 1.987 59.273 57.345 -0.099 0.000 1.244 55 W CB -0.612 28.896 29.460 0.081 0.000 1.140 55 W HN 0.405 nan 8.180 nan 0.000 0.523 56 C N 0.419 119.619 119.300 -0.167 0.000 2.432 56 C HA -0.182 4.278 4.460 -0.000 0.000 0.277 56 C C 2.797 177.554 174.990 -0.389 0.000 1.249 56 C CA 1.586 60.353 59.018 -0.418 0.000 1.725 56 C CB -1.351 26.072 27.740 -0.528 0.000 2.028 56 C HN 0.403 nan 8.230 nan 0.000 0.477 57 K N 0.666 120.895 120.400 -0.285 0.000 2.009 57 K HA -0.198 4.121 4.320 -0.000 0.000 0.210 57 K C 1.983 178.430 176.600 -0.254 0.000 1.049 57 K CA 1.679 57.829 56.287 -0.228 0.000 0.929 57 K CB -0.455 31.937 32.500 -0.180 0.000 0.714 57 K HN 0.403 nan 8.250 nan 0.000 0.440 58 L N 1.333 122.385 121.223 -0.285 0.000 2.191 58 L HA -0.066 4.274 4.340 -0.000 0.000 0.212 58 L C 0.852 177.491 176.870 -0.385 0.000 1.103 58 L CA 1.820 56.487 54.840 -0.288 0.000 0.769 58 L CB -0.620 41.289 42.059 -0.251 0.000 0.908 58 L HN 0.177 nan 8.230 nan 0.000 0.438 59 N N 0.868 119.210 118.700 -0.597 0.000 2.279 59 N HA 0.025 4.765 4.740 -0.000 0.000 0.226 59 N C -0.006 175.235 175.510 -0.449 0.000 1.126 59 N CA 0.351 53.008 53.050 -0.654 0.000 0.846 59 N CB -0.236 37.501 38.487 -1.249 0.000 1.050 59 N HN 0.524 nan 8.380 nan 0.000 0.502 60 N N 0.515 119.022 118.700 -0.321 0.000 2.713 60 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 60 N C -0.667 174.742 175.510 -0.169 0.000 1.117 60 N CA 0.610 53.538 53.050 -0.204 0.000 0.770 60 N CB -0.243 38.155 38.487 -0.149 0.000 1.137 60 N HN 0.302 nan 8.380 nan 0.000 0.566 61 R N 0.985 121.351 120.500 -0.223 0.000 2.668 61 R HA 0.379 4.719 4.340 -0.000 0.000 0.279 61 R C 0.335 176.587 176.300 -0.080 0.000 0.976 61 R CA -0.640 55.390 56.100 -0.117 0.000 0.978 61 R CB 1.501 31.759 30.300 -0.070 0.000 1.133 61 R HN 0.081 nan 8.270 nan 0.000 0.484 62 K N 0.904 121.310 120.400 0.010 0.000 2.170 62 K HA -0.042 4.278 4.320 -0.000 0.000 0.241 62 K C 0.155 176.816 176.600 0.103 0.000 1.071 62 K CA 0.461 56.795 56.287 0.078 0.000 0.822 62 K CB 0.366 32.923 32.500 0.094 0.000 1.097 62 K HN 0.776 nan 8.250 nan 0.000 0.522 63 W N 0.767 122.071 121.300 0.006 0.000 2.199 63 W HA 0.261 4.921 4.660 -0.000 0.000 0.264 63 W C -1.258 175.538 176.519 0.461 0.000 0.923 63 W CA -0.261 57.097 57.345 0.022 0.000 1.221 63 W CB 0.316 29.677 29.460 -0.165 0.000 0.974 63 W HN 0.322 nan 8.180 nan 0.000 0.562 64 F N 3.283 122.901 119.950 -0.553 0.000 2.767 64 F HA 0.470 4.996 4.527 -0.000 0.000 0.341 64 F C -2.644 172.980 175.800 -0.295 0.000 1.192 64 F CA -1.204 56.411 58.000 -0.642 0.000 1.127 64 F CB 0.715 38.854 39.000 -1.435 0.000 1.388 64 F HN -0.341 nan 8.300 nan 0.000 0.574 65 P HA 0.392 nan 4.420 nan 0.000 0.270 65 P C -1.102 176.150 177.300 -0.081 0.000 1.223 65 P CA -0.322 62.434 63.100 -0.573 0.000 0.785 65 P CB 0.797 32.303 31.700 -0.323 0.000 0.923 66 A N 1.565 124.491 122.820 0.177 0.000 2.331 66 A HA 0.232 4.552 4.320 -0.000 0.000 0.283 66 A C 0.062 177.704 177.584 0.096 0.000 1.142 66 A CA -0.455 51.750 52.037 0.280 0.000 0.812 66 A CB 0.088 19.213 19.000 0.209 0.000 1.074 66 A HN 0.542 nan 8.150 nan 0.000 0.497 67 E N 2.948 123.259 120.200 0.184 0.000 2.266 67 E HA 0.183 4.533 4.350 -0.000 0.000 0.277 67 E C -1.769 174.886 176.600 0.092 0.000 1.018 67 E CA -1.713 54.746 56.400 0.100 0.000 0.840 67 E CB 1.037 30.806 29.700 0.115 0.000 1.082 67 E HN 0.397 nan 8.360 nan 0.000 0.395 68 P HA -0.267 nan 4.420 nan 0.000 0.214 68 P C 0.995 178.330 177.300 0.057 0.000 1.172 68 P CA 1.399 64.504 63.100 0.007 0.000 0.925 68 P CB 0.263 31.959 31.700 -0.007 0.000 0.793 69 E N -0.572 119.676 120.200 0.081 0.000 2.118 69 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 69 E C 1.702 178.417 176.600 0.192 0.000 0.992 69 E CA 1.257 57.724 56.400 0.112 0.000 0.804 69 E CB -1.022 28.739 29.700 0.102 0.000 0.741 69 E HN 0.347 nan 8.360 nan 0.000 0.458 70 D N 0.379 120.934 120.400 0.258 0.000 2.084 70 D HA -0.112 4.527 4.640 -0.000 0.000 0.194 70 D C 2.133 178.702 176.300 0.448 0.000 0.990 70 D CA 0.779 55.051 54.000 0.453 0.000 0.826 70 D CB -0.352 40.753 40.800 0.508 0.000 0.971 70 D HN 0.013 nan 8.370 nan 0.000 0.453 71 V N 0.771 120.867 119.914 0.304 0.000 2.594 71 V HA -0.183 3.937 4.120 -0.000 0.000 0.253 71 V C 2.467 178.592 176.094 0.050 0.000 1.069 71 V CA 1.322 63.668 62.300 0.077 0.000 1.082 71 V CB -0.367 31.380 31.823 -0.128 0.000 0.680 71 V HN 0.136 nan 8.190 nan 0.000 0.469 72 R N -0.080 120.461 120.500 0.067 0.000 2.075 72 R HA -0.118 4.222 4.340 -0.000 0.000 0.226 72 R C 2.020 178.352 176.300 0.053 0.000 1.114 72 R CA 1.542 57.660 56.100 0.031 0.000 0.972 72 R CB -0.207 30.115 30.300 0.036 0.000 0.869 72 R HN 0.477 nan 8.270 nan 0.000 0.437 73 D N -0.322 120.161 120.400 0.138 0.000 2.178 73 D HA -0.197 4.442 4.640 -0.000 0.000 0.201 73 D C 1.546 177.908 176.300 0.103 0.000 0.980 73 D CA 0.989 55.107 54.000 0.198 0.000 0.842 73 D CB -0.202 40.827 40.800 0.380 0.000 0.948 73 D HN 0.261 nan 8.370 nan 0.000 0.472 74 Y N 1.799 121.926 120.300 -0.289 0.000 2.133 74 Y HA -0.116 4.433 4.550 -0.000 0.000 0.287 74 Y C 2.236 177.989 175.900 -0.245 0.000 1.134 74 Y CA 1.147 58.861 58.100 -0.642 0.000 1.133 74 Y CB -0.635 37.482 38.460 -0.572 0.000 0.987 74 Y HN -0.133 nan 8.280 nan 0.000 0.502 75 L N -0.412 120.602 121.223 -0.349 0.000 2.127 75 L HA -0.248 4.092 4.340 -0.000 0.000 0.211 75 L C 2.532 179.225 176.870 -0.295 0.000 1.089 75 L CA 1.231 55.824 54.840 -0.412 0.000 0.757 75 L CB -0.653 41.269 42.059 -0.229 0.000 0.899 75 L HN 0.308 nan 8.230 nan 0.000 0.434 76 L N -1.356 119.780 121.223 -0.145 0.000 2.141 76 L HA -0.250 4.090 4.340 -0.000 0.000 0.209 76 L C 2.619 179.471 176.870 -0.029 0.000 1.094 76 L CA 0.971 55.773 54.840 -0.063 0.000 0.763 76 L CB -0.395 41.675 42.059 0.018 0.000 0.908 76 L HN 0.269 nan 8.230 nan 0.000 0.437 77 Y N 0.487 120.699 120.300 -0.147 0.000 2.163 77 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 77 Y C 2.098 177.911 175.900 -0.145 0.000 1.136 77 Y CA 1.399 59.456 58.100 -0.071 0.000 1.147 77 Y CB -0.470 37.993 38.460 0.005 0.000 0.987 77 Y HN 0.017 nan 8.280 nan 0.000 0.509 78 L N 0.664 121.476 121.223 -0.685 0.000 2.265 78 L HA -0.205 4.135 4.340 -0.000 0.000 0.215 78 L C 2.723 179.322 176.870 -0.451 0.000 1.117 78 L CA 1.739 56.136 54.840 -0.738 0.000 0.782 78 L CB -0.578 41.029 42.059 -0.753 0.000 0.914 78 L HN 0.373 nan 8.230 nan 0.000 0.441 79 Q N 0.050 119.663 119.800 -0.313 0.000 2.163 79 Q HA -0.134 4.205 4.340 -0.000 0.000 0.198 79 Q C 2.332 178.244 176.000 -0.147 0.000 0.954 79 Q CA 1.181 56.864 55.803 -0.202 0.000 0.851 79 Q CB 0.050 28.702 28.738 -0.144 0.000 0.928 79 Q HN 0.489 nan 8.270 nan 0.000 0.459 80 A N 1.321 124.071 122.820 -0.117 0.000 1.877 80 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 80 A C 2.049 179.591 177.584 -0.069 0.000 1.186 80 A CA 1.318 53.328 52.037 -0.045 0.000 0.620 80 A CB -0.527 18.503 19.000 0.050 0.000 0.822 80 A HN 0.350 nan 8.150 nan 0.000 0.443 81 R N -1.394 119.012 120.500 -0.157 0.000 2.261 81 R HA -0.055 4.285 4.340 -0.000 0.000 0.236 81 R C 1.332 177.565 176.300 -0.112 0.000 1.141 81 R CA 0.733 56.747 56.100 -0.144 0.000 1.001 81 R CB -0.367 29.765 30.300 -0.281 0.000 0.866 81 R HN 0.844 nan 8.270 nan 0.000 0.468 82 G N 0.068 108.794 108.800 -0.123 0.000 2.132 82 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.234 82 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.234 82 G C 0.128 174.962 174.900 -0.110 0.000 0.989 82 G CA -0.274 44.769 45.100 -0.096 0.000 0.676 82 G HN 0.142 nan 8.290 nan 0.000 0.522 83 L N 0.288 121.416 121.223 -0.159 0.000 2.476 83 L HA 0.529 4.869 4.340 -0.000 0.000 0.264 83 L C 1.425 178.211 176.870 -0.140 0.000 1.224 83 L CA -0.015 54.727 54.840 -0.162 0.000 0.821 83 L CB 0.297 42.209 42.059 -0.245 0.000 1.101 83 L HN 0.374 nan 8.230 nan 0.000 0.488 84 A N 1.113 123.862 122.820 -0.119 0.000 2.351 84 A HA 0.312 4.632 4.320 -0.000 0.000 0.257 84 A C 1.091 178.608 177.584 -0.112 0.000 1.087 84 A CA -0.566 51.415 52.037 -0.094 0.000 0.798 84 A CB 0.812 19.774 19.000 -0.063 0.000 1.033 84 A HN 0.568 nan 8.150 nan 0.000 0.488 85 V N 1.775 121.634 119.914 -0.092 0.000 2.287 85 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 85 V C 2.559 178.599 176.094 -0.091 0.000 1.053 85 V CA 2.635 64.878 62.300 -0.095 0.000 1.027 85 V CB -0.770 31.008 31.823 -0.074 0.000 0.646 85 V HN 1.031 nan 8.190 nan 0.000 0.447 86 K N -0.230 120.128 120.400 -0.069 0.000 2.209 86 K HA -0.141 4.179 4.320 -0.000 0.000 0.204 86 K C 2.111 178.675 176.600 -0.060 0.000 1.048 86 K CA 1.750 58.004 56.287 -0.055 0.000 0.940 86 K CB -0.484 31.994 32.500 -0.036 0.000 0.729 86 K HN 0.467 nan 8.250 nan 0.000 0.451 87 T N 0.670 115.174 114.554 -0.083 0.000 2.737 87 T HA -0.014 4.335 4.350 -0.000 0.000 0.265 87 T C 1.625 176.217 174.700 -0.180 0.000 1.038 87 T CA 1.448 63.486 62.100 -0.103 0.000 1.144 87 T CB -0.138 68.648 68.868 -0.136 0.000 0.866 87 T HN 0.162 nan 8.240 nan 0.000 0.434 88 I N 1.231 121.660 120.570 -0.235 0.000 2.361 88 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 88 I C 2.565 178.584 176.117 -0.164 0.000 1.133 88 I CA 1.279 62.404 61.300 -0.291 0.000 1.413 88 I CB -0.483 37.358 38.000 -0.266 0.000 1.073 88 I HN 0.342 nan 8.210 nan 0.000 0.424 89 Q N 0.216 119.951 119.800 -0.108 0.000 2.291 89 Q HA -0.254 4.086 4.340 -0.000 0.000 0.205 89 Q C 2.067 178.048 176.000 -0.032 0.000 0.970 89 Q CA 1.078 56.838 55.803 -0.071 0.000 0.876 89 Q CB -0.133 28.568 28.738 -0.062 0.000 0.935 89 Q HN 0.462 nan 8.270 nan 0.000 0.455 90 Q N 0.232 120.035 119.800 0.005 0.000 2.137 90 Q HA -0.122 4.218 4.340 -0.000 0.000 0.198 90 Q C 1.490 177.564 176.000 0.123 0.000 0.960 90 Q CA 1.460 57.299 55.803 0.061 0.000 0.847 90 Q CB 0.049 28.846 28.738 0.099 0.000 0.915 90 Q HN 0.538 nan 8.270 nan 0.000 0.448 91 H N -0.638 118.398 119.070 -0.057 0.000 2.276 91 H HA -0.100 4.456 4.556 -0.000 0.000 0.301 91 H C 1.915 177.202 175.328 -0.069 0.000 1.073 91 H CA 1.132 57.164 56.048 -0.026 0.000 1.311 91 H CB 0.032 29.792 29.762 -0.003 0.000 1.379 91 H HN 0.265 nan 8.280 nan 0.000 0.494 92 L N 1.388 122.631 121.223 0.033 0.000 2.129 92 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 92 L C 2.320 179.142 176.870 -0.080 0.000 1.087 92 L CA 1.827 56.625 54.840 -0.070 0.000 0.757 92 L CB -0.841 41.161 42.059 -0.095 0.000 0.896 92 L HN 0.242 nan 8.230 nan 0.000 0.434 93 G N -1.678 107.093 108.800 -0.048 0.000 2.424 93 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.214 93 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.214 93 G C 1.354 176.212 174.900 -0.070 0.000 1.202 93 G CA 0.441 45.507 45.100 -0.057 0.000 0.793 93 G HN 0.398 nan 8.290 nan 0.000 0.534 94 Q N -0.145 119.616 119.800 -0.066 0.000 2.061 94 Q HA -0.071 4.268 4.340 -0.000 0.000 0.204 94 Q C 2.637 178.590 176.000 -0.079 0.000 0.984 94 Q CA 0.735 56.482 55.803 -0.094 0.000 0.846 94 Q CB -0.838 27.842 28.738 -0.096 0.000 0.902 94 Q HN 0.348 nan 8.270 nan 0.000 0.421 95 L N 1.771 122.943 121.223 -0.085 0.000 2.089 95 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 95 L C 1.819 178.674 176.870 -0.024 0.000 1.079 95 L CA 1.668 56.449 54.840 -0.098 0.000 0.758 95 L CB -1.006 40.890 42.059 -0.271 0.000 0.891 95 L HN 0.221 nan 8.230 nan 0.000 0.433 96 N N -1.108 117.541 118.700 -0.084 0.000 2.080 96 N HA -0.196 4.544 4.740 -0.000 0.000 0.189 96 N C 1.900 177.402 175.510 -0.014 0.000 1.036 96 N CA 1.514 54.518 53.050 -0.077 0.000 0.846 96 N CB -0.329 38.102 38.487 -0.093 0.000 1.015 96 N HN 0.363 nan 8.380 nan 0.000 0.423 97 M N 0.357 119.925 119.600 -0.053 0.000 2.108 97 M HA -0.223 4.257 4.480 -0.000 0.000 0.257 97 M C 1.885 178.154 176.300 -0.052 0.000 1.071 97 M CA 1.372 56.621 55.300 -0.085 0.000 1.093 97 M CB -0.128 32.363 32.600 -0.182 0.000 1.345 97 M HN 0.087 nan 8.290 nan 0.000 0.403 98 L N 0.290 121.508 121.223 -0.009 0.000 1.943 98 L HA -0.257 4.083 4.340 -0.000 0.000 0.215 98 L C 2.163 179.084 176.870 0.084 0.000 1.074 98 L CA 2.328 57.185 54.840 0.028 0.000 0.759 98 L CB -1.186 40.911 42.059 0.065 0.000 0.888 98 L HN 0.361 nan 8.230 nan 0.000 0.433 99 H N -1.067 118.002 119.070 -0.001 0.000 2.290 99 H HA -0.147 4.409 4.556 -0.000 0.000 0.298 99 H C 2.381 177.693 175.328 -0.026 0.000 1.087 99 H CA 2.017 58.029 56.048 -0.060 0.000 1.291 99 H CB -0.316 29.322 29.762 -0.207 0.000 1.369 99 H HN 0.253 nan 8.280 nan 0.000 0.492 100 R N 0.588 121.146 120.500 0.098 0.000 2.080 100 R HA -0.169 4.170 4.340 -0.000 0.000 0.236 100 R C 2.268 178.603 176.300 0.058 0.000 1.137 100 R CA 1.515 57.645 56.100 0.050 0.000 0.943 100 R CB -0.037 30.274 30.300 0.020 0.000 0.846 100 R HN 0.095 nan 8.270 nan 0.000 0.431 101 R N 0.602 121.133 120.500 0.052 0.000 2.159 101 R HA -0.065 4.275 4.340 -0.000 0.000 0.237 101 R C 1.052 177.407 176.300 0.092 0.000 1.131 101 R CA 1.696 57.838 56.100 0.069 0.000 0.982 101 R CB -0.053 30.267 30.300 0.033 0.000 0.868 101 R HN 0.280 nan 8.270 nan 0.000 0.453 102 S N -1.345 114.415 115.700 0.099 0.000 2.577 102 S HA 0.293 4.763 4.470 -0.000 0.000 0.239 102 S C 0.969 175.630 174.600 0.102 0.000 1.236 102 S CA -0.143 58.127 58.200 0.118 0.000 1.233 102 S CB 0.254 63.556 63.200 0.171 0.000 0.908 102 S HN 0.455 nan 8.310 nan 0.000 0.493 103 G N 1.136 109.983 108.800 0.078 0.000 2.243 103 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.276 103 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.276 103 G C 0.023 174.950 174.900 0.045 0.000 0.997 103 G CA 1.114 46.249 45.100 0.058 0.000 0.693 103 G HN 0.649 nan 8.290 nan 0.000 0.529 104 L N 1.110 122.361 121.223 0.047 0.000 2.352 104 L HA 0.517 4.857 4.340 -0.000 0.000 0.269 104 L C -1.517 175.359 176.870 0.010 0.000 1.034 104 L CA -2.552 52.298 54.840 0.017 0.000 0.806 104 L CB 1.290 43.337 42.059 -0.021 0.000 1.244 104 L HN -0.123 nan 8.230 nan 0.000 0.447 105 P HA 0.115 nan 4.420 nan 0.000 0.271 105 P C -1.095 176.151 177.300 -0.090 0.000 1.218 105 P CA -0.348 62.725 63.100 -0.044 0.000 0.780 105 P CB 0.552 32.221 31.700 -0.051 0.000 0.901 106 R N 3.868 124.307 120.500 -0.102 0.000 2.438 106 R HA 0.153 4.493 4.340 -0.000 0.000 0.287 106 R C -1.078 175.078 176.300 -0.239 0.000 1.077 106 R CA -1.293 54.704 56.100 -0.172 0.000 1.034 106 R CB -0.123 30.109 30.300 -0.114 0.000 0.993 106 R HN 0.421 nan 8.270 nan 0.000 0.459 107 P HA -0.100 nan 4.420 nan 0.000 0.225 107 P C 0.265 177.447 177.300 -0.196 0.000 1.148 107 P CA 1.103 64.013 63.100 -0.315 0.000 0.779 107 P CB 0.361 31.804 31.700 -0.428 0.000 0.780 108 S N -0.420 115.177 115.700 -0.171 0.000 2.593 108 S HA 0.010 4.480 4.470 -0.000 0.000 0.217 108 S C 1.208 175.753 174.600 -0.093 0.000 0.966 108 S CA 0.339 58.467 58.200 -0.119 0.000 0.914 108 S CB -0.458 62.679 63.200 -0.106 0.000 0.776 108 S HN 0.133 nan 8.310 nan 0.000 0.523 109 D N 1.260 121.602 120.400 -0.097 0.000 2.340 109 D HA 0.147 4.787 4.640 -0.000 0.000 0.220 109 D C -0.028 176.234 176.300 -0.063 0.000 1.039 109 D CA 0.355 54.312 54.000 -0.072 0.000 0.866 109 D CB 0.345 41.104 40.800 -0.068 0.000 0.913 109 D HN 0.144 nan 8.370 nan 0.000 0.523 110 S N 0.486 116.143 115.700 -0.071 0.000 2.437 110 S HA 0.130 4.600 4.470 -0.000 0.000 0.305 110 S C 1.054 175.626 174.600 -0.047 0.000 1.109 110 S CA -0.686 57.481 58.200 -0.055 0.000 1.099 110 S CB 1.847 65.012 63.200 -0.058 0.000 1.004 110 S HN -0.017 nan 8.310 nan 0.000 0.475 111 N N 3.416 122.094 118.700 -0.036 0.000 2.111 111 N HA -0.238 4.501 4.740 -0.000 0.000 0.197 111 N C 1.833 177.325 175.510 -0.029 0.000 1.011 111 N CA 1.972 55.003 53.050 -0.030 0.000 0.880 111 N CB -0.270 38.204 38.487 -0.022 0.000 1.031 111 N HN 0.742 nan 8.380 nan 0.000 0.444 112 A N -0.332 122.473 122.820 -0.025 0.000 1.883 112 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 112 A C 2.497 180.063 177.584 -0.029 0.000 1.186 112 A CA 1.792 53.818 52.037 -0.019 0.000 0.624 112 A CB -0.934 18.061 19.000 -0.007 0.000 0.822 112 A HN 0.166 nan 8.150 nan 0.000 0.444 113 V N 0.633 120.521 119.914 -0.044 0.000 2.255 113 V HA -0.209 3.911 4.120 -0.000 0.000 0.243 113 V C 3.035 179.091 176.094 -0.063 0.000 1.038 113 V CA 2.410 64.674 62.300 -0.061 0.000 1.008 113 V CB -0.728 31.041 31.823 -0.089 0.000 0.645 113 V HN 0.826 nan 8.190 nan 0.000 0.449 114 S N -0.157 115.506 115.700 -0.062 0.000 2.400 114 S HA -0.185 4.285 4.470 -0.000 0.000 0.232 114 S C 1.928 176.499 174.600 -0.049 0.000 1.025 114 S CA 1.699 59.864 58.200 -0.058 0.000 0.993 114 S CB -0.634 62.534 63.200 -0.053 0.000 0.808 114 S HN 0.492 nan 8.310 nan 0.000 0.478 115 L N 0.446 121.645 121.223 -0.041 0.000 2.179 115 L HA 0.104 4.444 4.340 -0.000 0.000 0.208 115 L C 2.766 179.614 176.870 -0.037 0.000 1.096 115 L CA 0.765 55.584 54.840 -0.035 0.000 0.779 115 L CB -0.369 41.674 42.059 -0.027 0.000 0.922 115 L HN 0.323 nan 8.230 nan 0.000 0.443 116 V N -0.252 119.638 119.914 -0.040 0.000 2.453 116 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 116 V C 2.410 178.469 176.094 -0.057 0.000 1.048 116 V CA 1.679 63.953 62.300 -0.043 0.000 1.049 116 V CB 0.192 31.991 31.823 -0.040 0.000 0.672 116 V HN 0.437 nan 8.190 nan 0.000 0.457 117 M N 0.112 119.672 119.600 -0.066 0.000 2.117 117 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 117 M C 2.182 178.443 176.300 -0.066 0.000 1.065 117 M CA 1.918 57.172 55.300 -0.076 0.000 1.114 117 M CB -0.611 31.941 32.600 -0.080 0.000 1.361 117 M HN 0.178 nan 8.290 nan 0.000 0.408 118 R N -0.756 119.711 120.500 -0.055 0.000 2.080 118 R HA -0.184 4.156 4.340 -0.000 0.000 0.236 118 R C 2.474 178.746 176.300 -0.046 0.000 1.137 118 R CA 2.056 58.128 56.100 -0.048 0.000 0.943 118 R CB -0.498 29.777 30.300 -0.041 0.000 0.846 118 R HN 0.432 nan 8.270 nan 0.000 0.431 119 R N 1.008 121.483 120.500 -0.043 0.000 2.097 119 R HA -0.159 4.181 4.340 -0.000 0.000 0.236 119 R C 2.238 178.511 176.300 -0.045 0.000 1.135 119 R CA 1.879 57.956 56.100 -0.039 0.000 0.934 119 R CB -0.443 29.837 30.300 -0.034 0.000 0.846 119 R HN 0.188 nan 8.270 nan 0.000 0.431 120 I N 0.448 120.984 120.570 -0.056 0.000 2.315 120 I HA -0.333 3.837 4.170 -0.000 0.000 0.251 120 I C 2.811 178.890 176.117 -0.065 0.000 1.125 120 I CA 1.388 62.648 61.300 -0.066 0.000 1.392 120 I CB -0.381 37.566 38.000 -0.089 0.000 1.065 120 I HN 0.341 nan 8.210 nan 0.000 0.424 121 R N 1.518 121.981 120.500 -0.061 0.000 2.055 121 R HA -0.151 4.188 4.340 -0.000 0.000 0.228 121 R C 2.343 178.614 176.300 -0.047 0.000 1.143 121 R CA 1.397 57.463 56.100 -0.057 0.000 0.945 121 R CB -0.012 30.256 30.300 -0.054 0.000 0.841 121 R HN 0.262 nan 8.270 nan 0.000 0.429 122 K N 0.585 120.959 120.400 -0.042 0.000 1.991 122 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 122 K C 2.090 178.669 176.600 -0.034 0.000 1.049 122 K CA 2.012 58.278 56.287 -0.036 0.000 0.932 122 K CB -0.301 32.180 32.500 -0.032 0.000 0.717 122 K HN 0.324 nan 8.250 nan 0.000 0.441 123 E N 0.746 120.926 120.200 -0.034 0.000 2.147 123 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 123 E C 1.879 178.458 176.600 -0.034 0.000 1.005 123 E CA 1.503 57.884 56.400 -0.032 0.000 0.810 123 E CB -0.139 29.541 29.700 -0.032 0.000 0.736 123 E HN 0.267 nan 8.360 nan 0.000 0.460 124 N N -0.404 118.272 118.700 -0.041 0.000 2.207 124 N HA -0.078 4.662 4.740 -0.000 0.000 0.182 124 N C 1.706 177.194 175.510 -0.037 0.000 1.020 124 N CA 0.468 53.493 53.050 -0.043 0.000 0.858 124 N CB 0.027 38.481 38.487 -0.054 0.000 0.991 124 N HN -0.070 nan 8.380 nan 0.000 0.427 125 V N 1.105 120.997 119.914 -0.037 0.000 2.407 125 V HA -0.188 3.932 4.120 -0.000 0.000 0.248 125 V C 1.715 177.792 176.094 -0.028 0.000 1.055 125 V CA 1.521 63.801 62.300 -0.033 0.000 1.049 125 V CB -0.381 31.422 31.823 -0.034 0.000 0.662 125 V HN 0.338 nan 8.190 nan 0.000 0.455 126 D N 0.206 120.590 120.400 -0.027 0.000 2.144 126 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 126 D C 2.070 178.358 176.300 -0.021 0.000 0.978 126 D CA 1.497 55.483 54.000 -0.023 0.000 0.833 126 D CB 0.077 40.864 40.800 -0.021 0.000 0.961 126 D HN 0.449 nan 8.370 nan 0.000 0.470 127 A N -0.367 122.440 122.820 -0.022 0.000 2.239 127 A HA 0.296 4.616 4.320 -0.000 0.000 0.209 127 A C 1.702 179.274 177.584 -0.019 0.000 1.171 127 A CA 1.628 53.653 52.037 -0.020 0.000 0.768 127 A CB -0.006 18.981 19.000 -0.022 0.000 0.790 127 A HN 0.357 nan 8.150 nan 0.000 0.478 128 G N -0.831 107.956 108.800 -0.021 0.000 2.659 128 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.202 128 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.202 128 G C 0.190 175.078 174.900 -0.021 0.000 1.186 128 G CA 0.088 45.177 45.100 -0.019 0.000 0.783 128 G HN 0.592 nan 8.290 nan 0.000 0.521 129 E N 1.917 122.103 120.200 -0.023 0.000 3.025 129 E HA 0.125 4.475 4.350 -0.000 0.000 0.248 129 E C 0.434 177.019 176.600 -0.025 0.000 0.938 129 E CA 0.620 57.005 56.400 -0.025 0.000 0.958 129 E CB 0.115 29.796 29.700 -0.033 0.000 0.898 129 E HN 0.566 nan 8.360 nan 0.000 0.537 130 R N 2.571 123.059 120.500 -0.020 0.000 2.888 130 R HA 0.600 4.940 4.340 -0.000 0.000 0.266 130 R C -1.196 175.095 176.300 -0.014 0.000 1.020 130 R CA -0.365 55.723 56.100 -0.021 0.000 0.963 130 R CB 1.525 31.812 30.300 -0.020 0.000 1.197 130 R HN 0.483 nan 8.270 nan 0.000 0.481 131 A N 2.608 125.417 122.820 -0.018 0.000 2.425 131 A HA 0.302 4.621 4.320 -0.000 0.000 0.249 131 A C -0.544 177.036 177.584 -0.006 0.000 1.084 131 A CA -0.119 51.913 52.037 -0.009 0.000 0.781 131 A CB 0.436 19.422 19.000 -0.022 0.000 1.019 131 A HN 0.587 nan 8.150 nan 0.000 0.490 132 K N 0.144 120.561 120.400 0.028 0.000 2.179 132 K HA 0.549 4.869 4.320 -0.000 0.000 0.238 132 K C 0.117 176.602 176.600 -0.191 0.000 1.033 132 K CA -0.201 56.093 56.287 0.010 0.000 0.926 132 K CB 0.566 33.216 32.500 0.249 0.000 1.151 132 K HN 0.834 nan 8.250 nan 0.000 0.492 133 Q N -0.414 119.073 119.800 -0.523 0.000 2.426 133 Q HA 0.573 4.913 4.340 -0.000 0.000 0.278 133 Q C -1.499 173.842 176.000 -1.098 0.000 1.007 133 Q CA -0.931 54.464 55.803 -0.680 0.000 0.850 133 Q CB 1.521 30.117 28.738 -0.237 0.000 1.427 133 Q HN 0.652 nan 8.270 nan 0.000 0.391 134 A N 2.048 124.312 122.820 -0.928 0.000 2.587 134 A HA 0.219 4.539 4.320 -0.000 0.000 0.233 134 A C -0.290 177.138 177.584 -0.259 0.000 1.049 134 A CA -0.096 51.633 52.037 -0.513 0.000 0.754 134 A CB -0.025 18.845 19.000 -0.216 0.000 0.977 134 A HN 0.639 nan 8.150 nan 0.000 0.509 135 L N 2.794 124.003 121.223 -0.023 0.000 2.319 135 L HA 0.543 4.883 4.340 -0.000 0.000 0.280 135 L C 0.774 177.748 176.870 0.172 0.000 1.099 135 L CA 0.295 55.179 54.840 0.074 0.000 0.828 135 L CB 0.438 42.571 42.059 0.122 0.000 1.150 135 L HN 0.902 nan 8.230 nan 0.000 0.442 136 A N 5.029 127.922 122.820 0.121 0.000 2.540 136 A HA 0.177 4.497 4.320 -0.000 0.000 0.239 136 A C -0.505 177.239 177.584 0.267 0.000 1.061 136 A CA 0.159 52.268 52.037 0.121 0.000 0.758 136 A CB -0.522 18.518 19.000 0.066 0.000 0.991 136 A HN 0.725 nan 8.150 nan 0.000 0.502 137 F N 2.705 122.600 119.950 -0.092 0.000 2.451 137 F HA 0.382 4.909 4.527 -0.000 0.000 0.367 137 F C 0.198 175.970 175.800 -0.046 0.000 1.100 137 F CA -0.456 57.338 58.000 -0.344 0.000 1.171 137 F CB 0.568 39.200 39.000 -0.613 0.000 1.405 137 F HN 0.773 nan 8.300 nan 0.000 0.482 138 E N 2.062 122.130 120.200 -0.219 0.000 2.602 138 E HA 0.218 4.568 4.350 -0.000 0.000 0.255 138 E C 0.893 177.389 176.600 -0.174 0.000 1.268 138 E CA -0.709 55.662 56.400 -0.049 0.000 1.007 138 E CB 0.701 30.410 29.700 0.015 0.000 1.208 138 E HN 0.474 nan 8.360 nan 0.000 0.584 139 R N 0.309 120.817 120.500 0.014 0.000 2.105 139 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 139 R C 1.862 178.068 176.300 -0.157 0.000 1.135 139 R CA 2.325 58.296 56.100 -0.216 0.000 0.967 139 R CB -1.001 29.285 30.300 -0.023 0.000 0.861 139 R HN 0.522 nan 8.270 nan 0.000 0.442 140 T N 1.197 115.701 114.554 -0.083 0.000 2.684 140 T HA -0.125 4.224 4.350 -0.000 0.000 0.267 140 T C 1.025 175.682 174.700 -0.072 0.000 1.036 140 T CA 1.769 63.843 62.100 -0.045 0.000 1.148 140 T CB -0.384 68.489 68.868 0.008 0.000 0.863 140 T HN 0.378 nan 8.240 nan 0.000 0.436 141 D N 0.462 120.768 120.400 -0.156 0.000 2.117 141 D HA -0.067 4.573 4.640 -0.000 0.000 0.197 141 D C 1.799 177.947 176.300 -0.253 0.000 0.987 141 D CA 0.759 54.656 54.000 -0.173 0.000 0.829 141 D CB -0.508 40.041 40.800 -0.420 0.000 0.961 141 D HN 0.325 nan 8.370 nan 0.000 0.460 142 F N 2.432 121.991 119.950 -0.651 0.000 2.069 142 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 142 F C 1.769 177.460 175.800 -0.181 0.000 1.113 142 F CA 1.527 59.293 58.000 -0.390 0.000 1.214 142 F CB -0.279 38.389 39.000 -0.554 0.000 0.978 142 F HN -0.216 nan 8.300 nan 0.000 0.474 143 D N -0.102 120.185 120.400 -0.189 0.000 2.190 143 D HA -0.229 4.411 4.640 -0.000 0.000 0.200 143 D C 2.183 178.376 176.300 -0.178 0.000 0.992 143 D CA 1.371 55.238 54.000 -0.221 0.000 0.854 143 D CB -0.433 40.310 40.800 -0.095 0.000 0.936 143 D HN 0.526 nan 8.370 nan 0.000 0.462 144 Q N 0.209 119.950 119.800 -0.098 0.000 1.946 144 Q HA -0.091 4.249 4.340 -0.000 0.000 0.199 144 Q C 2.238 178.216 176.000 -0.036 0.000 0.979 144 Q CA 0.886 56.667 55.803 -0.037 0.000 0.834 144 Q CB -0.073 28.689 28.738 0.040 0.000 0.899 144 Q HN 0.004 nan 8.270 nan 0.000 0.431 145 V N 1.510 121.442 119.914 0.029 0.000 2.357 145 V HA -0.373 3.746 4.120 -0.000 0.000 0.257 145 V C 2.496 178.555 176.094 -0.059 0.000 1.082 145 V CA 2.472 64.811 62.300 0.066 0.000 1.078 145 V CB -0.712 31.232 31.823 0.203 0.000 0.663 145 V HN 0.388 nan 8.190 nan 0.000 0.455 146 R N 0.284 120.655 120.500 -0.215 0.000 2.064 146 R HA -0.072 4.267 4.340 -0.000 0.000 0.228 146 R C 1.630 177.844 176.300 -0.142 0.000 1.144 146 R CA 1.559 57.505 56.100 -0.257 0.000 0.932 146 R CB -0.354 29.652 30.300 -0.489 0.000 0.833 146 R HN 0.470 nan 8.270 nan 0.000 0.429 147 S N 1.404 117.024 115.700 -0.133 0.000 3.613 147 S HA 0.048 4.518 4.470 -0.000 0.000 0.220 147 S C 0.435 175.003 174.600 -0.053 0.000 1.261 147 S CA 0.064 58.216 58.200 -0.080 0.000 1.143 147 S CB 0.069 63.226 63.200 -0.072 0.000 1.315 147 S HN 0.340 nan 8.310 nan 0.000 0.450 148 L N -0.603 120.594 121.223 -0.044 0.000 3.160 148 L HA 0.323 4.663 4.340 -0.000 0.000 0.335 148 L C 0.605 177.468 176.870 -0.013 0.000 1.008 148 L CA 0.825 55.651 54.840 -0.023 0.000 1.459 148 L CB -0.325 41.728 42.059 -0.010 0.000 2.451 148 L HN 0.423 nan 8.230 nan 0.000 0.588 149 M N -1.274 118.315 119.600 -0.018 0.000 2.249 149 M HA 0.172 4.652 4.480 -0.000 0.000 0.318 149 M C 1.334 177.628 176.300 -0.009 0.000 0.930 149 M CA 0.083 55.381 55.300 -0.004 0.000 1.080 149 M CB 0.970 33.574 32.600 0.007 0.000 1.797 149 M HN 0.008 nan 8.290 nan 0.000 0.619 150 E N 1.945 122.126 120.200 -0.032 0.000 2.164 150 E HA -0.266 4.084 4.350 -0.000 0.000 0.206 150 E C 1.298 177.893 176.600 -0.008 0.000 1.032 150 E CA 1.943 58.323 56.400 -0.033 0.000 0.832 150 E CB 0.215 29.883 29.700 -0.053 0.000 0.742 150 E HN 0.515 nan 8.360 nan 0.000 0.460 151 N N 0.259 118.956 118.700 -0.005 0.000 2.255 151 N HA -0.091 4.649 4.740 -0.000 0.000 0.192 151 N C 0.435 175.954 175.510 0.015 0.000 1.049 151 N CA 0.740 53.792 53.050 0.005 0.000 0.886 151 N CB -0.854 37.633 38.487 0.001 0.000 1.064 151 N HN -0.004 nan 8.380 nan 0.000 0.457 152 S N 1.719 117.428 115.700 0.015 0.000 4.263 152 S HA -0.164 4.305 4.470 -0.000 0.000 0.508 152 S C 0.294 174.915 174.600 0.034 0.000 1.062 152 S CA 0.139 58.353 58.200 0.023 0.000 0.854 152 S CB -0.122 63.093 63.200 0.024 0.000 0.878 152 S HN 0.171 nan 8.310 nan 0.000 0.448 153 D N 4.231 124.650 120.400 0.033 0.000 2.319 153 D HA 0.026 4.666 4.640 -0.000 0.000 0.230 153 D C 0.648 176.979 176.300 0.051 0.000 1.094 153 D CA 0.154 54.177 54.000 0.039 0.000 0.856 153 D CB 0.111 40.928 40.800 0.029 0.000 0.915 153 D HN 0.525 nan 8.370 nan 0.000 0.517 154 R N 0.501 121.033 120.500 0.054 0.000 2.537 154 R HA 0.032 4.371 4.340 -0.000 0.000 0.280 154 R C 1.232 177.592 176.300 0.099 0.000 1.058 154 R CA -0.334 55.805 56.100 0.064 0.000 1.057 154 R CB 1.142 31.474 30.300 0.052 0.000 0.973 154 R HN 0.095 nan 8.270 nan 0.000 0.438 155 C N 2.731 122.100 119.300 0.115 0.000 2.440 155 C HA -0.210 4.250 4.460 -0.000 0.000 0.282 155 C C 2.867 178.000 174.990 0.237 0.000 1.223 155 C CA 1.667 60.800 59.018 0.191 0.000 1.744 155 C CB -0.781 27.064 27.740 0.174 0.000 2.061 155 C HN 0.935 nan 8.230 nan 0.000 0.456 156 Q N 0.042 119.935 119.800 0.155 0.000 2.096 156 Q HA -0.258 4.082 4.340 -0.000 0.000 0.204 156 Q C 1.448 177.471 176.000 0.038 0.000 0.982 156 Q CA 2.638 58.490 55.803 0.082 0.000 0.850 156 Q CB -0.674 28.089 28.738 0.043 0.000 0.901 156 Q HN 0.652 nan 8.270 nan 0.000 0.422 157 D N 0.246 120.679 120.400 0.056 0.000 2.221 157 D HA -0.119 4.520 4.640 -0.000 0.000 0.204 157 D C 1.611 177.945 176.300 0.058 0.000 0.982 157 D CA 1.126 55.151 54.000 0.042 0.000 0.857 157 D CB 0.109 40.936 40.800 0.044 0.000 0.934 157 D HN 0.302 nan 8.370 nan 0.000 0.475 158 I N 0.165 120.802 120.570 0.113 0.000 2.130 158 I HA -0.143 4.027 4.170 -0.000 0.000 0.234 158 I C 2.433 178.614 176.117 0.107 0.000 1.067 158 I CA 0.924 62.325 61.300 0.169 0.000 1.339 158 I CB -1.182 36.998 38.000 0.301 0.000 1.073 158 I HN 0.045 nan 8.210 nan 0.000 0.405 159 R N 1.255 121.757 120.500 0.004 0.000 2.162 159 R HA -0.288 4.052 4.340 -0.000 0.000 0.245 159 R C 2.037 178.175 176.300 -0.270 0.000 1.129 159 R CA 2.719 58.421 56.100 -0.663 0.000 0.940 159 R CB -0.308 29.308 30.300 -1.140 0.000 0.875 159 R HN 0.390 nan 8.270 nan 0.000 0.437 160 N N 0.691 119.294 118.700 -0.162 0.000 2.043 160 N HA -0.207 4.533 4.740 -0.000 0.000 0.193 160 N C 1.614 177.134 175.510 0.016 0.000 1.037 160 N CA 1.318 54.313 53.050 -0.091 0.000 0.851 160 N CB -0.504 37.923 38.487 -0.099 0.000 1.027 160 N HN 0.237 nan 8.380 nan 0.000 0.422 161 L N 0.027 121.269 121.223 0.030 0.000 2.450 161 L HA 0.046 4.386 4.340 -0.000 0.000 0.224 161 L C 1.689 178.633 176.870 0.123 0.000 1.149 161 L CA 0.822 55.701 54.840 0.065 0.000 0.816 161 L CB -0.398 41.682 42.059 0.035 0.000 0.932 161 L HN 0.162 nan 8.230 nan 0.000 0.449 162 A N -0.750 122.149 122.820 0.132 0.000 1.862 162 A HA -0.104 4.216 4.320 -0.000 0.000 0.211 162 A C 2.102 179.836 177.584 0.250 0.000 1.220 162 A CA 0.989 53.145 52.037 0.198 0.000 0.616 162 A CB -1.085 18.015 19.000 0.167 0.000 0.878 162 A HN 0.468 nan 8.150 nan 0.000 0.453 163 F N 1.230 121.238 119.950 0.096 0.000 2.087 163 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 163 F C 1.851 177.530 175.800 -0.201 0.000 1.100 163 F CA 2.025 59.891 58.000 -0.224 0.000 1.226 163 F CB -0.275 38.334 39.000 -0.651 0.000 0.983 163 F HN 0.148 nan 8.300 nan 0.000 0.479 164 L N 0.088 121.212 121.223 -0.165 0.000 2.017 164 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 164 L C 2.893 179.718 176.870 -0.076 0.000 1.073 164 L CA 1.434 56.103 54.840 -0.284 0.000 0.745 164 L CB -1.864 40.159 42.059 -0.061 0.000 0.894 164 L HN 0.400 nan 8.230 nan 0.000 0.432 165 G N 0.519 109.430 108.800 0.186 0.000 2.476 165 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 165 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 165 G C 1.591 176.467 174.900 -0.040 0.000 1.164 165 G CA 0.922 46.135 45.100 0.188 0.000 0.768 165 G HN 0.277 nan 8.290 nan 0.000 0.560 166 I N 1.206 121.746 120.570 -0.051 0.000 2.202 166 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 166 I C 3.339 179.327 176.117 -0.216 0.000 1.091 166 I CA 0.892 62.141 61.300 -0.085 0.000 1.368 166 I CB -0.312 37.685 38.000 -0.005 0.000 1.058 166 I HN 0.271 nan 8.210 nan 0.000 0.410 167 A N 0.373 122.938 122.820 -0.425 0.000 1.892 167 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 167 A C 2.296 179.760 177.584 -0.200 0.000 1.188 167 A CA 2.018 53.796 52.037 -0.432 0.000 0.631 167 A CB -1.156 17.433 19.000 -0.685 0.000 0.822 167 A HN 0.563 nan 8.150 nan 0.000 0.447 168 Y N 0.377 120.516 120.300 -0.269 0.000 2.153 168 Y HA -0.172 4.378 4.550 -0.000 0.000 0.289 168 Y C 2.293 178.051 175.900 -0.237 0.000 1.127 168 Y CA 1.979 59.945 58.100 -0.224 0.000 1.131 168 Y CB -0.490 37.751 38.460 -0.365 0.000 0.995 168 Y HN 0.470 nan 8.280 nan 0.000 0.505 169 N N -1.074 117.614 118.700 -0.020 0.000 2.149 169 N HA -0.213 4.527 4.740 -0.000 0.000 0.188 169 N C 1.527 176.964 175.510 -0.123 0.000 1.019 169 N CA 1.907 54.931 53.050 -0.043 0.000 0.857 169 N CB -0.179 38.303 38.487 -0.008 0.000 0.997 169 N HN 0.525 nan 8.380 nan 0.000 0.426 170 T N -2.369 112.101 114.554 -0.139 0.000 3.040 170 T HA 0.180 4.529 4.350 -0.000 0.000 0.250 170 T C 1.073 175.657 174.700 -0.193 0.000 1.058 170 T CA 0.055 62.071 62.100 -0.141 0.000 0.988 170 T CB 0.102 68.906 68.868 -0.107 0.000 0.993 170 T HN 0.203 nan 8.240 nan 0.000 0.519 171 L N -0.623 120.460 121.223 -0.233 0.000 4.914 171 L HA -0.164 4.176 4.340 -0.000 0.000 0.443 171 L C 0.506 177.213 176.870 -0.272 0.000 1.095 171 L CA 0.513 55.196 54.840 -0.262 0.000 0.975 171 L CB -1.840 40.046 42.059 -0.288 0.000 1.914 171 L HN 0.442 nan 8.230 nan 0.000 0.837 172 L N 0.181 121.268 121.223 -0.228 0.000 2.506 172 L HA 0.011 4.351 4.340 -0.000 0.000 0.281 172 L C 1.469 178.207 176.870 -0.221 0.000 1.228 172 L CA 0.250 54.968 54.840 -0.204 0.000 0.850 172 L CB 0.249 42.222 42.059 -0.143 0.000 1.110 172 L HN 0.146 nan 8.230 nan 0.000 0.496 173 R N 2.124 122.500 120.500 -0.206 0.000 2.840 173 R HA 0.082 4.422 4.340 -0.000 0.000 0.282 173 R C 1.409 177.632 176.300 -0.128 0.000 1.133 173 R CA -0.123 55.842 56.100 -0.226 0.000 1.208 173 R CB 0.324 30.538 30.300 -0.143 0.000 1.160 173 R HN 0.662 nan 8.270 nan 0.000 0.576 174 I N -1.841 118.685 120.570 -0.074 0.000 2.339 174 I HA -0.006 4.164 4.170 -0.000 0.000 0.245 174 I C 2.070 178.203 176.117 0.026 0.000 1.096 174 I CA 1.323 62.642 61.300 0.032 0.000 1.408 174 I CB -0.784 37.284 38.000 0.114 0.000 1.092 174 I HN 0.583 nan 8.210 nan 0.000 0.423 175 A N 1.793 124.624 122.820 0.019 0.000 2.009 175 A HA -0.269 4.051 4.320 -0.000 0.000 0.222 175 A C 2.174 179.772 177.584 0.023 0.000 1.175 175 A CA 2.442 54.497 52.037 0.030 0.000 0.651 175 A CB -0.867 18.166 19.000 0.055 0.000 0.815 175 A HN 0.734 nan 8.150 nan 0.000 0.459 176 E N -0.533 119.673 120.200 0.010 0.000 2.076 176 E HA -0.044 4.305 4.350 -0.000 0.000 0.190 176 E C 1.826 178.446 176.600 0.033 0.000 0.979 176 E CA 1.008 57.414 56.400 0.011 0.000 0.807 176 E CB -0.272 29.413 29.700 -0.025 0.000 0.761 176 E HN 0.709 nan 8.360 nan 0.000 0.454 177 I N 1.593 122.181 120.570 0.029 0.000 2.493 177 I HA -0.237 3.933 4.170 -0.000 0.000 0.254 177 I C 2.511 178.702 176.117 0.123 0.000 1.160 177 I CA 0.594 61.938 61.300 0.073 0.000 1.445 177 I CB -0.322 37.692 38.000 0.023 0.000 1.086 177 I HN 0.086 nan 8.210 nan 0.000 0.433 178 A N 1.339 124.191 122.820 0.053 0.000 1.834 178 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 178 A C 2.208 179.781 177.584 -0.017 0.000 1.203 178 A CA 1.374 53.409 52.037 -0.003 0.000 0.621 178 A CB -0.715 18.244 19.000 -0.069 0.000 0.841 178 A HN 0.304 nan 8.150 nan 0.000 0.446 179 R N -0.149 120.343 120.500 -0.013 0.000 2.447 179 R HA -0.010 4.330 4.340 -0.000 0.000 0.215 179 R C -0.355 176.116 176.300 0.285 0.000 1.130 179 R CA 0.141 56.297 56.100 0.092 0.000 1.075 179 R CB -0.809 29.560 30.300 0.115 0.000 0.824 179 R HN 0.525 nan 8.270 nan 0.000 0.484 180 I N 2.170 122.905 120.570 0.275 0.000 2.505 180 I HA 0.009 4.179 4.170 -0.000 0.000 0.287 180 I C 0.650 176.976 176.117 0.349 0.000 1.104 180 I CA 0.302 61.774 61.300 0.287 0.000 1.387 180 I CB 0.372 38.535 38.000 0.273 0.000 1.404 180 I HN -0.026 nan 8.210 nan 0.000 0.528 181 R N 4.283 124.933 120.500 0.251 0.000 2.536 181 R HA 0.302 4.642 4.340 -0.000 0.000 0.279 181 R C 1.046 177.400 176.300 0.089 0.000 1.001 181 R CA -0.709 55.473 56.100 0.137 0.000 1.027 181 R CB 1.799 32.113 30.300 0.023 0.000 1.096 181 R HN 0.430 nan 8.270 nan 0.000 0.502 182 V N 2.217 122.157 119.914 0.042 0.000 2.469 182 V HA -0.273 3.847 4.120 -0.000 0.000 0.251 182 V C 1.857 177.960 176.094 0.016 0.000 1.064 182 V CA 1.942 64.256 62.300 0.023 0.000 1.066 182 V CB -0.768 31.050 31.823 -0.008 0.000 0.667 182 V HN 0.776 nan 8.190 nan 0.000 0.461 183 K N -0.080 120.322 120.400 0.004 0.000 2.569 183 K HA -0.037 4.282 4.320 -0.000 0.000 0.193 183 K C 0.528 177.135 176.600 0.011 0.000 1.026 183 K CA 1.029 57.313 56.287 -0.004 0.000 1.093 183 K CB -0.082 32.405 32.500 -0.022 0.000 0.849 183 K HN 0.357 nan 8.250 nan 0.000 0.509 184 D N 0.735 121.164 120.400 0.048 0.000 2.398 184 D HA 0.181 4.821 4.640 -0.000 0.000 0.210 184 D C 0.325 176.679 176.300 0.090 0.000 1.094 184 D CA 0.009 54.061 54.000 0.087 0.000 0.839 184 D CB 0.535 41.425 40.800 0.151 0.000 0.963 184 D HN 0.247 nan 8.370 nan 0.000 0.506 185 I N 1.048 121.654 120.570 0.061 0.000 2.440 185 I HA 0.197 4.367 4.170 -0.000 0.000 0.294 185 I C 0.785 176.925 176.117 0.037 0.000 0.995 185 I CA -0.227 61.107 61.300 0.056 0.000 1.306 185 I CB 1.627 39.655 38.000 0.046 0.000 1.407 185 I HN -0.122 nan 8.210 nan 0.000 0.501 186 S N 6.323 122.046 115.700 0.038 0.000 2.880 186 S HA 0.704 5.174 4.470 -0.000 0.000 0.308 186 S C -0.817 173.799 174.600 0.027 0.000 1.195 186 S CA -1.011 57.205 58.200 0.026 0.000 0.866 186 S CB 2.589 65.803 63.200 0.023 0.000 1.254 186 S HN 0.643 nan 8.310 nan 0.000 0.571 187 R N 0.039 120.552 120.500 0.021 0.000 2.774 187 R HA 0.605 4.945 4.340 -0.000 0.000 0.272 187 R C -1.161 175.151 176.300 0.019 0.000 1.000 187 R CA -0.572 55.541 56.100 0.022 0.000 0.906 187 R CB 2.077 32.388 30.300 0.018 0.000 1.227 187 R HN 0.916 nan 8.270 nan 0.000 0.468 188 T N -1.944 112.622 114.554 0.020 0.000 2.889 188 T HA 0.124 4.474 4.350 -0.000 0.000 0.291 188 T C 0.627 175.337 174.700 0.015 0.000 0.995 188 T CA -0.802 61.309 62.100 0.018 0.000 1.092 188 T CB 1.070 69.950 68.868 0.020 0.000 0.954 188 T HN 0.403 nan 8.240 nan 0.000 0.506 189 D N 2.134 122.542 120.400 0.013 0.000 2.417 189 D HA -0.054 4.586 4.640 -0.000 0.000 0.225 189 D C 1.857 178.164 176.300 0.012 0.000 0.983 189 D CA 1.003 55.009 54.000 0.011 0.000 0.949 189 D CB -0.197 40.609 40.800 0.009 0.000 0.879 189 D HN 0.895 nan 8.370 nan 0.000 0.520 190 G N -0.859 107.949 108.800 0.014 0.000 2.796 190 G HA2 0.263 4.223 3.960 -0.000 0.000 0.210 190 G HA3 0.263 4.223 3.960 -0.000 0.000 0.210 190 G C 1.202 176.112 174.900 0.017 0.000 1.146 190 G CA 0.558 45.667 45.100 0.015 0.000 0.779 190 G HN 0.397 nan 8.290 nan 0.000 0.535 191 G N -0.467 108.344 108.800 0.018 0.000 2.421 191 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.188 191 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.188 191 G C 0.500 175.415 174.900 0.025 0.000 1.001 191 G CA -0.316 44.796 45.100 0.021 0.000 0.693 191 G HN 0.579 nan 8.290 nan 0.000 0.479 192 R N 0.449 120.965 120.500 0.027 0.000 2.577 192 R HA 0.776 5.116 4.340 -0.000 0.000 0.269 192 R C 0.773 177.092 176.300 0.032 0.000 1.084 192 R CA -0.166 55.953 56.100 0.032 0.000 1.163 192 R CB 0.538 30.857 30.300 0.032 0.000 1.100 192 R HN 0.262 nan 8.270 nan 0.000 0.547 193 M N 1.367 120.989 119.600 0.038 0.000 2.288 193 M HA 0.266 4.746 4.480 -0.000 0.000 0.334 193 M C -0.345 175.979 176.300 0.041 0.000 1.150 193 M CA -0.253 55.071 55.300 0.040 0.000 1.118 193 M CB 0.911 33.540 32.600 0.048 0.000 1.501 193 M HN 0.199 nan 8.290 nan 0.000 0.462 194 L N 4.288 125.538 121.223 0.045 0.000 2.581 194 L HA 0.434 4.774 4.340 -0.000 0.000 0.241 194 L C -0.509 176.403 176.870 0.071 0.000 1.265 194 L CA -0.315 54.555 54.840 0.051 0.000 0.954 194 L CB 0.142 42.231 42.059 0.049 0.000 1.269 194 L HN 0.718 nan 8.230 nan 0.000 0.475 195 I N 1.449 122.059 120.570 0.067 0.000 2.741 195 I HA -0.072 4.098 4.170 -0.000 0.000 0.288 195 I C 0.857 177.033 176.117 0.098 0.000 1.192 195 I CA 0.439 61.791 61.300 0.086 0.000 1.426 195 I CB 0.155 38.199 38.000 0.073 0.000 1.367 195 I HN 0.377 nan 8.210 nan 0.000 0.563 196 H N 8.010 127.100 119.070 0.033 0.000 2.517 196 H HA 0.374 4.930 4.556 -0.000 0.000 0.317 196 H C -0.931 174.417 175.328 0.033 0.000 1.080 196 H CA -0.701 55.363 56.048 0.026 0.000 1.301 196 H CB 1.110 30.886 29.762 0.024 0.000 1.425 196 H HN 0.368 nan 8.280 nan 0.000 0.471 197 I N 5.074 125.357 120.570 -0.478 0.000 2.354 197 I HA 0.134 4.303 4.170 -0.000 0.000 0.292 197 I C 1.389 177.244 176.117 -0.437 0.000 0.989 197 I CA -0.219 60.898 61.300 -0.304 0.000 1.188 197 I CB 1.132 39.030 38.000 -0.170 0.000 1.342 197 I HN 0.827 nan 8.210 nan 0.000 0.457 198 G N 6.420 115.123 108.800 -0.162 0.000 2.490 198 G HA2 0.029 3.989 3.960 -0.000 0.000 0.211 198 G HA3 0.029 3.989 3.960 -0.000 0.000 0.211 198 G C 0.764 175.656 174.900 -0.014 0.000 1.159 198 G CA 0.030 45.109 45.100 -0.035 0.000 0.819 198 G HN 0.487 nan 8.290 nan 0.000 0.539 199 R N 0.424 120.926 120.500 0.004 0.000 2.561 199 R HA 0.506 4.846 4.340 -0.000 0.000 0.297 199 R C -0.121 176.182 176.300 0.005 0.000 0.969 199 R CA 0.003 56.112 56.100 0.014 0.000 0.879 199 R CB 1.700 32.025 30.300 0.041 0.000 1.178 199 R HN 0.327 nan 8.270 nan 0.000 0.445 200 T N -0.398 114.155 114.554 -0.002 0.000 2.586 200 T HA 0.287 4.637 4.350 -0.000 0.000 0.224 200 T C 0.889 175.599 174.700 0.017 0.000 0.878 200 T CA -0.542 61.553 62.100 -0.008 0.000 1.153 200 T CB 0.695 69.537 68.868 -0.043 0.000 1.777 200 T HN 0.553 nan 8.240 nan 0.000 0.522 201 K N -0.066 120.341 120.400 0.011 0.000 2.190 201 K HA 0.041 4.361 4.320 -0.000 0.000 0.202 201 K C 2.366 178.987 176.600 0.036 0.000 1.045 201 K CA 1.233 57.541 56.287 0.035 0.000 0.976 201 K CB -0.460 32.061 32.500 0.036 0.000 0.849 201 K HN 0.704 nan 8.250 nan 0.000 0.468 202 T N -0.493 114.072 114.554 0.018 0.000 2.896 202 T HA 0.022 4.372 4.350 -0.000 0.000 0.263 202 T C 0.747 175.460 174.700 0.021 0.000 1.050 202 T CA 0.169 62.283 62.100 0.023 0.000 1.140 202 T CB 0.032 68.909 68.868 0.015 0.000 0.877 202 T HN 0.086 nan 8.240 nan 0.000 0.457 203 L N 0.589 121.818 121.223 0.009 0.000 2.333 203 L HA 0.777 5.117 4.340 -0.000 0.000 0.269 203 L C -1.136 175.743 176.870 0.014 0.000 1.010 203 L CA -1.189 53.656 54.840 0.009 0.000 0.818 203 L CB 2.433 44.489 42.059 -0.004 0.000 1.306 203 L HN 0.015 nan 8.230 nan 0.000 0.430 204 V N 3.375 123.301 119.914 0.018 0.000 2.763 204 V HA 0.650 4.770 4.120 -0.000 0.000 0.257 204 V C -1.004 175.103 176.094 0.023 0.000 0.906 204 V CA 0.458 62.772 62.300 0.024 0.000 0.894 204 V CB 0.968 32.810 31.823 0.032 0.000 1.052 204 V HN 0.928 nan 8.190 nan 0.000 0.491 205 S N 2.588 118.302 115.700 0.023 0.000 2.685 205 S HA 0.570 5.040 4.470 -0.000 0.000 0.282 205 S C 1.095 175.722 174.600 0.045 0.000 1.159 205 S CA 0.334 58.551 58.200 0.028 0.000 0.833 205 S CB 2.263 65.477 63.200 0.023 0.000 1.151 205 S HN 0.950 nan 8.310 nan 0.000 0.485 206 T N -0.265 114.318 114.554 0.048 0.000 3.081 206 T HA 0.284 4.634 4.350 -0.000 0.000 0.255 206 T C 1.523 176.276 174.700 0.089 0.000 1.113 206 T CA 0.700 62.839 62.100 0.065 0.000 1.082 206 T CB -0.182 68.711 68.868 0.042 0.000 0.939 206 T HN 0.650 nan 8.240 nan 0.000 0.506 207 A N 1.516 124.381 122.820 0.076 0.000 1.943 207 A HA 0.594 4.914 4.320 -0.000 0.000 0.213 207 A C 1.765 179.425 177.584 0.126 0.000 1.181 207 A CA 0.592 52.682 52.037 0.088 0.000 0.653 207 A CB -1.235 17.795 19.000 0.050 0.000 0.833 207 A HN 1.118 nan 8.150 nan 0.000 0.451 208 G N -1.486 107.348 108.800 0.058 0.000 2.774 208 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.279 208 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.279 208 G C 0.042 174.898 174.900 -0.073 0.000 1.372 208 G CA 0.165 45.230 45.100 -0.057 0.000 0.913 208 G HN 1.518 nan 8.290 nan 0.000 0.562 209 V N -0.571 119.238 119.914 -0.176 0.000 3.126 209 V HA 0.827 4.947 4.120 -0.000 0.000 0.314 209 V C -0.913 175.106 176.094 -0.125 0.000 1.138 209 V CA -0.720 61.519 62.300 -0.100 0.000 1.034 209 V CB 2.045 33.819 31.823 -0.082 0.000 1.075 209 V HN 0.904 nan 8.190 nan 0.000 0.442 210 E N 2.904 123.080 120.200 -0.039 0.000 2.187 210 E HA 0.499 4.849 4.350 -0.000 0.000 0.268 210 E C -1.352 175.236 176.600 -0.020 0.000 0.896 210 E CA -0.809 55.587 56.400 -0.007 0.000 0.766 210 E CB 1.916 31.644 29.700 0.047 0.000 1.142 210 E HN 0.402 nan 8.360 nan 0.000 0.408 211 K N 1.231 121.619 120.400 -0.019 0.000 2.394 211 K HA 0.598 4.918 4.320 -0.000 0.000 0.260 211 K C -0.638 175.962 176.600 -0.001 0.000 0.967 211 K CA -0.681 55.592 56.287 -0.025 0.000 0.855 211 K CB 2.107 34.579 32.500 -0.047 0.000 1.101 211 K HN 0.542 nan 8.250 nan 0.000 0.433 212 A N 4.454 127.275 122.820 0.002 0.000 2.312 212 A HA 0.713 5.033 4.320 -0.000 0.000 0.328 212 A C -0.170 177.422 177.584 0.014 0.000 1.158 212 A CA -0.705 51.341 52.037 0.015 0.000 0.821 212 A CB 0.575 19.585 19.000 0.018 0.000 1.170 212 A HN 0.645 nan 8.150 nan 0.000 0.490 213 L N 1.427 122.666 121.223 0.027 0.000 2.358 213 L HA 0.522 4.862 4.340 -0.000 0.000 0.268 213 L C 1.041 177.936 176.870 0.041 0.000 1.032 213 L CA -0.794 54.066 54.840 0.034 0.000 0.805 213 L CB 1.560 43.647 42.059 0.048 0.000 1.253 213 L HN 0.890 nan 8.230 nan 0.000 0.452 214 S N 0.273 116.003 115.700 0.051 0.000 2.606 214 S HA 0.226 4.696 4.470 -0.000 0.000 0.257 214 S C 1.037 175.673 174.600 0.060 0.000 1.327 214 S CA -0.605 57.629 58.200 0.056 0.000 0.984 214 S CB 0.672 63.914 63.200 0.070 0.000 0.941 214 S HN 0.581 nan 8.310 nan 0.000 0.576 215 L N 0.755 122.011 121.223 0.055 0.000 2.093 215 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 215 L C 2.837 179.744 176.870 0.062 0.000 1.085 215 L CA 1.378 56.248 54.840 0.051 0.000 0.755 215 L CB -1.273 40.811 42.059 0.042 0.000 0.904 215 L HN 0.984 nan 8.230 nan 0.000 0.435 216 G N -0.773 108.071 108.800 0.074 0.000 2.408 216 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 216 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 216 G C 1.573 176.541 174.900 0.113 0.000 1.150 216 G CA 0.697 45.849 45.100 0.086 0.000 0.776 216 G HN 0.179 nan 8.290 nan 0.000 0.542 217 V N 0.085 120.077 119.914 0.130 0.000 2.535 217 V HA -0.075 4.044 4.120 -0.000 0.000 0.246 217 V C 2.987 179.149 176.094 0.114 0.000 1.045 217 V CA 2.044 64.433 62.300 0.149 0.000 1.058 217 V CB -0.138 31.767 31.823 0.137 0.000 0.689 217 V HN 0.424 nan 8.190 nan 0.000 0.461 218 T N -0.568 114.039 114.554 0.087 0.000 2.803 218 T HA -0.270 4.080 4.350 -0.000 0.000 0.269 218 T C 1.951 176.695 174.700 0.074 0.000 1.052 218 T CA 2.149 64.293 62.100 0.074 0.000 1.136 218 T CB -0.126 68.776 68.868 0.057 0.000 0.864 218 T HN 0.521 nan 8.240 nan 0.000 0.467 219 K N 0.098 120.543 120.400 0.075 0.000 2.007 219 K HA 0.037 4.357 4.320 -0.000 0.000 0.206 219 K C 2.316 178.967 176.600 0.085 0.000 1.047 219 K CA 0.997 57.325 56.287 0.068 0.000 0.937 219 K CB -0.267 32.268 32.500 0.058 0.000 0.718 219 K HN 0.330 nan 8.250 nan 0.000 0.438 220 L N 1.083 122.369 121.223 0.104 0.000 2.013 220 L HA -0.209 4.130 4.340 -0.000 0.000 0.212 220 L C 2.478 179.442 176.870 0.156 0.000 1.073 220 L CA 1.230 56.145 54.840 0.125 0.000 0.753 220 L CB -0.656 41.489 42.059 0.144 0.000 0.890 220 L HN 0.090 nan 8.230 nan 0.000 0.432 221 V N -0.127 119.876 119.914 0.150 0.000 2.287 221 V HA -0.279 3.840 4.120 -0.000 0.000 0.248 221 V C 2.418 178.599 176.094 0.145 0.000 1.053 221 V CA 1.825 64.223 62.300 0.163 0.000 1.027 221 V CB -0.595 31.304 31.823 0.125 0.000 0.646 221 V HN 0.463 nan 8.190 nan 0.000 0.447 222 E N 0.073 120.329 120.200 0.094 0.000 2.049 222 E HA -0.318 4.032 4.350 -0.000 0.000 0.198 222 E C 2.420 179.049 176.600 0.049 0.000 1.007 222 E CA 1.782 58.214 56.400 0.053 0.000 0.809 222 E CB -0.295 29.428 29.700 0.039 0.000 0.749 222 E HN 0.495 nan 8.360 nan 0.000 0.450 223 R N 0.685 121.234 120.500 0.080 0.000 2.105 223 R HA -0.179 4.161 4.340 -0.000 0.000 0.239 223 R C 2.237 178.602 176.300 0.108 0.000 1.135 223 R CA 1.763 57.911 56.100 0.080 0.000 0.967 223 R CB -0.362 29.995 30.300 0.096 0.000 0.861 223 R HN 0.465 nan 8.270 nan 0.000 0.442 224 W N 0.855 122.151 121.300 -0.008 0.000 2.584 224 W HA -0.073 4.587 4.660 -0.000 0.000 0.264 224 W C 1.215 177.703 176.519 -0.053 0.000 1.264 224 W CA 0.527 57.859 57.345 -0.021 0.000 1.306 224 W CB -0.046 29.400 29.460 -0.023 0.000 1.110 224 W HN 0.119 nan 8.180 nan 0.000 0.606 225 I N 1.744 122.158 120.570 -0.259 0.000 2.202 225 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 225 I C 2.902 178.807 176.117 -0.354 0.000 1.091 225 I CA 1.882 62.958 61.300 -0.373 0.000 1.368 225 I CB -0.648 37.270 38.000 -0.136 0.000 1.058 225 I HN -0.021 nan 8.210 nan 0.000 0.410 226 S N 0.790 116.363 115.700 -0.212 0.000 2.338 226 S HA -0.115 4.355 4.470 -0.000 0.000 0.218 226 S C 1.949 176.427 174.600 -0.204 0.000 1.032 226 S CA 1.139 59.240 58.200 -0.166 0.000 0.999 226 S CB -0.987 62.160 63.200 -0.088 0.000 0.905 226 S HN 0.200 nan 8.310 nan 0.000 0.439 227 V N 2.997 122.800 119.914 -0.184 0.000 2.982 227 V HA -0.086 4.034 4.120 -0.000 0.000 0.265 227 V C 2.850 178.772 176.094 -0.285 0.000 1.122 227 V CA 1.692 63.896 62.300 -0.160 0.000 1.143 227 V CB -1.115 30.680 31.823 -0.047 0.000 0.726 227 V HN 0.858 nan 8.190 nan 0.000 0.507 228 S N -0.889 114.463 115.700 -0.581 0.000 2.497 228 S HA 0.320 4.789 4.470 -0.000 0.000 0.221 228 S C 1.755 176.077 174.600 -0.463 0.000 1.037 228 S CA 0.837 58.566 58.200 -0.784 0.000 0.920 228 S CB 0.814 62.809 63.200 -2.008 0.000 0.800 228 S HN 1.069 nan 8.310 nan 0.000 0.505 229 G N 1.096 109.673 108.800 -0.372 0.000 2.176 229 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.253 229 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.253 229 G C 0.941 175.727 174.900 -0.190 0.000 0.979 229 G CA 0.640 45.606 45.100 -0.223 0.000 0.641 229 G HN 1.376 nan 8.290 nan 0.000 0.530 230 V N -1.735 118.030 119.914 -0.249 0.000 2.594 230 V HA 0.208 4.328 4.120 -0.000 0.000 0.253 230 V C 2.875 178.904 176.094 -0.108 0.000 1.069 230 V CA 2.185 64.400 62.300 -0.142 0.000 1.082 230 V CB -1.165 30.585 31.823 -0.122 0.000 0.680 230 V HN 1.424 nan 8.190 nan 0.000 0.469 231 A N 0.436 123.175 122.820 -0.135 0.000 2.070 231 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 231 A C 1.876 179.416 177.584 -0.073 0.000 1.159 231 A CA 1.633 53.612 52.037 -0.097 0.000 0.656 231 A CB -0.728 18.209 19.000 -0.105 0.000 0.800 231 A HN 0.568 nan 8.150 nan 0.000 0.453 232 D N 0.130 120.486 120.400 -0.073 0.000 2.311 232 D HA -0.084 4.556 4.640 -0.000 0.000 0.212 232 D C 0.150 176.422 176.300 -0.047 0.000 0.972 232 D CA 1.128 55.095 54.000 -0.056 0.000 0.887 232 D CB 0.082 40.850 40.800 -0.053 0.000 0.915 232 D HN 0.521 nan 8.370 nan 0.000 0.497 233 D N -1.157 119.214 120.400 -0.049 0.000 2.936 233 D HA 0.077 4.717 4.640 -0.000 0.000 0.238 233 D C -1.978 174.293 176.300 -0.050 0.000 1.248 233 D CA -1.748 52.225 54.000 -0.046 0.000 0.903 233 D CB 2.903 43.676 40.800 -0.045 0.000 1.544 233 D HN -0.190 nan 8.370 nan 0.000 0.543 234 P HA -0.098 nan 4.420 nan 0.000 0.216 234 P C 0.696 177.961 177.300 -0.059 0.000 1.153 234 P CA 0.775 63.848 63.100 -0.045 0.000 0.848 234 P CB 0.413 32.090 31.700 -0.038 0.000 0.787 235 N N -0.016 118.637 118.700 -0.078 0.000 2.567 235 N HA -0.017 4.722 4.740 -0.000 0.000 0.195 235 N C 0.123 175.514 175.510 -0.200 0.000 1.242 235 N CA 0.161 53.135 53.050 -0.127 0.000 0.884 235 N CB -0.400 38.016 38.487 -0.119 0.000 1.007 235 N HN 0.177 nan 8.380 nan 0.000 0.450 236 N N 0.336 118.959 118.700 -0.128 0.000 2.530 236 N HA 0.070 4.810 4.740 -0.000 0.000 0.273 236 N C -0.700 174.776 175.510 -0.056 0.000 1.173 236 N CA 0.020 53.008 53.050 -0.102 0.000 0.967 236 N CB 0.405 38.874 38.487 -0.030 0.000 1.109 236 N HN 0.067 nan 8.380 nan 0.000 0.453 237 Y N 1.877 122.225 120.300 0.079 0.000 2.436 237 Y HA 0.008 4.558 4.550 -0.000 0.000 0.336 237 Y C 1.515 177.499 175.900 0.140 0.000 1.049 237 Y CA -0.588 57.583 58.100 0.118 0.000 1.294 237 Y CB 0.735 39.278 38.460 0.138 0.000 1.179 237 Y HN 0.501 nan 8.280 nan 0.000 0.520 238 L N 3.705 125.102 121.223 0.290 0.000 2.064 238 L HA -0.224 4.115 4.340 -0.000 0.000 0.216 238 L C -0.211 176.742 176.870 0.137 0.000 1.077 238 L CA 1.898 56.820 54.840 0.136 0.000 0.766 238 L CB -0.351 41.733 42.059 0.040 0.000 0.890 238 L HN 0.393 nan 8.230 nan 0.000 0.435 239 F N -0.967 119.188 119.950 0.341 0.000 2.458 239 F HA 0.454 4.980 4.527 -0.000 0.000 0.336 239 F C 0.598 176.546 175.800 0.247 0.000 1.114 239 F CA -0.735 57.431 58.000 0.278 0.000 0.987 239 F CB 0.805 39.836 39.000 0.052 0.000 1.130 239 F HN 0.064 nan 8.300 nan 0.000 0.458 240 C N 1.389 120.978 119.300 0.481 0.000 3.235 240 C HA 0.847 5.306 4.460 -0.000 0.000 0.351 240 C C -0.072 175.072 174.990 0.256 0.000 1.520 240 C CA -1.418 57.794 59.018 0.324 0.000 1.474 240 C CB 1.765 29.687 27.740 0.303 0.000 2.019 240 C HN 0.957 nan 8.230 nan 0.000 0.446 241 R N 0.321 120.929 120.500 0.180 0.000 2.574 241 R HA 0.811 5.151 4.340 -0.000 0.000 0.266 241 R C -1.385 175.014 176.300 0.166 0.000 1.157 241 R CA -0.446 55.730 56.100 0.126 0.000 1.187 241 R CB 0.257 30.604 30.300 0.079 0.000 1.179 241 R HN 0.552 nan 8.270 nan 0.000 0.600 242 V N 1.603 121.587 119.914 0.117 0.000 2.509 242 V HA 0.263 4.383 4.120 -0.000 0.000 0.289 242 V C -0.322 175.818 176.094 0.077 0.000 1.026 242 V CA -0.742 61.633 62.300 0.126 0.000 0.872 242 V CB 1.569 33.482 31.823 0.151 0.000 1.017 242 V HN 0.685 nan 8.190 nan 0.000 0.436 243 R N 2.858 123.399 120.500 0.068 0.000 2.738 243 R HA 0.138 4.478 4.340 -0.000 0.000 0.268 243 R C 1.486 177.811 176.300 0.042 0.000 1.062 243 R CA -0.117 56.012 56.100 0.048 0.000 1.158 243 R CB 0.606 30.932 30.300 0.042 0.000 1.046 243 R HN 0.787 nan 8.270 nan 0.000 0.493 244 K N 0.788 121.207 120.400 0.032 0.000 2.385 244 K HA -0.310 4.010 4.320 -0.000 0.000 0.202 244 K C 0.980 177.597 176.600 0.029 0.000 1.044 244 K CA 2.398 58.701 56.287 0.028 0.000 0.933 244 K CB -0.388 32.125 32.500 0.022 0.000 0.744 244 K HN 0.645 nan 8.250 nan 0.000 0.479 245 N N 0.141 118.859 118.700 0.031 0.000 2.278 245 N HA 0.015 4.755 4.740 -0.000 0.000 0.181 245 N C 0.892 176.424 175.510 0.036 0.000 1.023 245 N CA 0.813 53.881 53.050 0.029 0.000 0.862 245 N CB 0.196 38.699 38.487 0.026 0.000 1.003 245 N HN 0.322 nan 8.380 nan 0.000 0.431 246 G N -0.967 107.861 108.800 0.047 0.000 2.587 246 G HA2 0.165 4.125 3.960 -0.000 0.000 0.216 246 G HA3 0.165 4.125 3.960 -0.000 0.000 0.216 246 G C -1.293 173.645 174.900 0.063 0.000 1.124 246 G CA -0.212 44.924 45.100 0.060 0.000 0.858 246 G HN 0.339 nan 8.290 nan 0.000 0.523 247 V N 0.055 120.010 119.914 0.069 0.000 2.711 247 V HA 0.802 4.921 4.120 -0.000 0.000 0.304 247 V C 0.738 176.880 176.094 0.080 0.000 1.097 247 V CA -0.506 61.828 62.300 0.056 0.000 0.906 247 V CB 1.480 33.321 31.823 0.031 0.000 1.015 247 V HN 1.518 nan 8.190 nan 0.000 0.427 248 A N 3.226 126.094 122.820 0.081 0.000 2.475 248 A HA 0.666 4.986 4.320 -0.000 0.000 0.239 248 A C 0.812 178.445 177.584 0.082 0.000 1.087 248 A CA 0.557 52.668 52.037 0.124 0.000 0.779 248 A CB 0.451 19.468 19.000 0.030 0.000 1.036 248 A HN 1.905 nan 8.150 nan 0.000 0.506 249 A N 1.627 124.515 122.820 0.113 0.000 3.105 249 A HA 0.586 4.906 4.320 -0.000 0.000 0.297 249 A C -2.319 175.320 177.584 0.091 0.000 0.977 249 A CA -1.238 50.850 52.037 0.085 0.000 1.020 249 A CB -0.652 18.400 19.000 0.087 0.000 1.098 249 A HN 0.617 nan 8.150 nan 0.000 0.497 250 P HA 0.010 nan 4.420 nan 0.000 0.264 250 P C 0.400 177.743 177.300 0.072 0.000 1.156 250 P CA 1.072 64.213 63.100 0.069 0.000 0.756 250 P CB 0.596 32.301 31.700 0.008 0.000 0.764 251 S N 1.654 117.415 115.700 0.101 0.000 2.903 251 S HA 0.820 5.290 4.470 -0.000 0.000 0.314 251 S C -0.615 173.997 174.600 0.021 0.000 1.177 251 S CA 0.049 58.303 58.200 0.090 0.000 0.859 251 S CB 1.113 64.407 63.200 0.156 0.000 1.265 251 S HN 0.360 nan 8.310 nan 0.000 0.584 252 A N -0.185 122.631 122.820 -0.008 0.000 2.500 252 A HA 0.324 4.644 4.320 -0.000 0.000 0.210 252 A C 0.487 178.020 177.584 -0.086 0.000 1.342 252 A CA 0.782 52.700 52.037 -0.197 0.000 1.079 252 A CB -0.480 18.432 19.000 -0.148 0.000 1.112 252 A HN 1.260 nan 8.150 nan 0.000 0.470 253 T N -3.706 110.909 114.554 0.101 0.000 3.186 253 T HA 0.479 4.829 4.350 -0.000 0.000 0.292 253 T C 0.066 174.903 174.700 0.227 0.000 0.915 253 T CA 0.605 62.795 62.100 0.150 0.000 0.902 253 T CB 0.155 69.070 68.868 0.077 0.000 1.192 253 T HN 0.744 nan 8.240 nan 0.000 0.563 254 S N 1.161 117.056 115.700 0.325 0.000 2.750 254 S HA 0.454 4.924 4.470 -0.000 0.000 0.276 254 S C -1.135 173.586 174.600 0.202 0.000 1.165 254 S CA -0.560 57.772 58.200 0.221 0.000 1.047 254 S CB 1.208 64.492 63.200 0.139 0.000 1.056 254 S HN 0.430 nan 8.310 nan 0.000 0.481 255 Q N 2.162 121.919 119.800 -0.072 0.000 2.260 255 Q HA 0.448 4.788 4.340 -0.000 0.000 0.238 255 Q C -0.411 175.523 176.000 -0.111 0.000 0.948 255 Q CA -0.836 54.754 55.803 -0.356 0.000 0.895 255 Q CB 0.989 29.387 28.738 -0.567 0.000 1.218 255 Q HN 0.631 nan 8.270 nan 0.000 0.470 256 L N 1.651 122.828 121.223 -0.077 0.000 2.410 256 L HA 0.107 4.447 4.340 -0.000 0.000 0.273 256 L C -0.112 176.716 176.870 -0.071 0.000 1.152 256 L CA 0.466 55.284 54.840 -0.036 0.000 0.855 256 L CB 0.853 42.900 42.059 -0.021 0.000 1.129 256 L HN 0.740 nan 8.230 nan 0.000 0.463 257 S N 2.262 117.931 115.700 -0.051 0.000 2.568 257 S HA 0.047 4.517 4.470 -0.000 0.000 0.282 257 S C 1.427 175.993 174.600 -0.056 0.000 1.338 257 S CA 0.140 58.315 58.200 -0.041 0.000 1.045 257 S CB 0.488 63.676 63.200 -0.021 0.000 0.873 257 S HN 0.922 nan 8.310 nan 0.000 0.516 258 T N 1.653 116.191 114.554 -0.027 0.000 2.788 258 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 258 T C 1.790 176.477 174.700 -0.023 0.000 1.044 258 T CA 1.247 63.336 62.100 -0.019 0.000 1.139 258 T CB -0.462 68.419 68.868 0.023 0.000 0.867 258 T HN 0.721 nan 8.240 nan 0.000 0.454 259 R N 2.049 122.542 120.500 -0.012 0.000 2.091 259 R HA 0.084 4.424 4.340 -0.000 0.000 0.238 259 R C 2.625 178.901 176.300 -0.039 0.000 1.136 259 R CA 1.724 57.817 56.100 -0.011 0.000 0.959 259 R CB -1.161 29.138 30.300 -0.002 0.000 0.856 259 R HN 0.499 nan 8.270 nan 0.000 0.437 260 A N 0.333 123.114 122.820 -0.066 0.000 1.933 260 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 260 A C 2.228 179.698 177.584 -0.189 0.000 1.175 260 A CA 1.508 53.481 52.037 -0.106 0.000 0.628 260 A CB -0.554 18.381 19.000 -0.109 0.000 0.814 260 A HN 0.379 nan 8.150 nan 0.000 0.444 261 L N -0.766 120.319 121.223 -0.230 0.000 2.109 261 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 261 L C 2.547 179.331 176.870 -0.143 0.000 1.086 261 L CA 1.441 56.038 54.840 -0.404 0.000 0.760 261 L CB -0.602 41.242 42.059 -0.359 0.000 0.910 261 L HN 0.478 nan 8.230 nan 0.000 0.437 262 E N 0.160 120.367 120.200 0.012 0.000 2.118 262 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 262 E C 2.222 178.895 176.600 0.122 0.000 0.992 262 E CA 1.050 57.526 56.400 0.127 0.000 0.804 262 E CB -0.349 29.388 29.700 0.061 0.000 0.741 262 E HN 0.568 nan 8.360 nan 0.000 0.458 263 G N 1.979 110.787 108.800 0.013 0.000 2.459 263 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 263 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 263 G C 1.624 176.520 174.900 -0.006 0.000 1.183 263 G CA 0.861 45.963 45.100 0.003 0.000 0.776 263 G HN 0.131 nan 8.290 nan 0.000 0.552 264 I N -0.257 120.227 120.570 -0.142 0.000 2.181 264 I HA -0.284 3.886 4.170 -0.000 0.000 0.247 264 I C 2.573 178.645 176.117 -0.074 0.000 1.081 264 I CA 1.387 62.557 61.300 -0.217 0.000 1.340 264 I CB -0.390 37.271 38.000 -0.564 0.000 1.036 264 I HN 0.125 nan 8.210 nan 0.000 0.417 265 F N 1.166 121.121 119.950 0.007 0.000 2.051 265 F HA -0.212 4.315 4.527 -0.000 0.000 0.296 265 F C 2.615 178.554 175.800 0.231 0.000 1.122 265 F CA 1.688 59.773 58.000 0.142 0.000 1.201 265 F CB -0.391 38.686 39.000 0.128 0.000 0.978 265 F HN 0.043 nan 8.300 nan 0.000 0.472 266 E N 0.131 120.536 120.200 0.341 0.000 2.114 266 E HA -0.309 4.041 4.350 -0.000 0.000 0.199 266 E C 2.220 178.947 176.600 0.211 0.000 1.008 266 E CA 1.317 57.846 56.400 0.215 0.000 0.810 266 E CB -0.457 29.311 29.700 0.114 0.000 0.739 266 E HN 0.475 nan 8.360 nan 0.000 0.456 267 A N 0.775 123.699 122.820 0.173 0.000 1.903 267 A HA -0.068 4.252 4.320 -0.000 0.000 0.213 267 A C 2.356 180.053 177.584 0.189 0.000 1.185 267 A CA 1.327 53.448 52.037 0.141 0.000 0.628 267 A CB -0.594 18.451 19.000 0.074 0.000 0.830 267 A HN 0.150 nan 8.150 nan 0.000 0.446 268 T N -0.867 113.833 114.554 0.242 0.000 2.897 268 T HA -0.167 4.183 4.350 -0.000 0.000 0.271 268 T C 1.772 176.733 174.700 0.436 0.000 1.084 268 T CA 1.481 63.768 62.100 0.312 0.000 1.123 268 T CB -0.427 68.641 68.868 0.334 0.000 0.865 268 T HN 0.637 nan 8.240 nan 0.000 0.496 269 H N 1.124 120.386 119.070 0.320 0.000 2.343 269 H HA 0.130 4.686 4.556 -0.000 0.000 0.303 269 H C 2.625 178.010 175.328 0.095 0.000 1.068 269 H CA 1.098 57.176 56.048 0.050 0.000 1.359 269 H CB -0.024 29.620 29.762 -0.197 0.000 1.402 269 H HN 0.195 nan 8.280 nan 0.000 0.515 270 R N 0.828 121.435 120.500 0.178 0.000 2.105 270 R HA -0.115 4.225 4.340 -0.000 0.000 0.239 270 R C 2.460 178.784 176.300 0.041 0.000 1.135 270 R CA 1.012 57.172 56.100 0.100 0.000 0.967 270 R CB -0.283 30.077 30.300 0.100 0.000 0.861 270 R HN 0.309 nan 8.270 nan 0.000 0.442 271 L N 1.106 122.368 121.223 0.064 0.000 2.131 271 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 271 L C 1.726 178.576 176.870 -0.033 0.000 1.092 271 L CA 1.860 56.720 54.840 0.033 0.000 0.759 271 L CB -0.333 41.770 42.059 0.072 0.000 0.903 271 L HN 0.297 nan 8.230 nan 0.000 0.435 272 I N -2.433 118.093 120.570 -0.073 0.000 3.339 272 I HA -0.148 4.022 4.170 -0.000 0.000 0.285 272 I C 0.947 176.700 176.117 -0.606 0.000 1.201 272 I CA 0.325 61.440 61.300 -0.308 0.000 1.434 272 I CB 0.048 37.867 38.000 -0.301 0.000 1.152 272 I HN 0.072 nan 8.210 nan 0.000 0.443 273 Y N 1.184 121.300 120.300 -0.306 0.000 2.641 273 Y HA 0.520 5.069 4.550 -0.000 0.000 0.248 273 Y C 1.285 177.089 175.900 -0.161 0.000 1.170 273 Y CA -0.226 57.707 58.100 -0.279 0.000 1.201 273 Y CB 0.032 38.206 38.460 -0.477 0.000 1.232 273 Y HN 0.140 nan 8.280 nan 0.000 0.537 274 G N 1.442 110.235 108.800 -0.013 0.000 2.692 274 G HA2 -0.105 3.854 3.960 -0.000 0.000 0.248 274 G HA3 -0.105 3.854 3.960 -0.000 0.000 0.248 274 G C 0.326 175.255 174.900 0.048 0.000 1.340 274 G CA -0.647 44.461 45.100 0.014 0.000 0.896 274 G HN 0.755 nan 8.290 nan 0.000 0.570 275 A N -0.156 122.687 122.820 0.038 0.000 2.613 275 A HA 0.383 4.703 4.320 -0.000 0.000 0.230 275 A C 0.904 178.520 177.584 0.053 0.000 1.051 275 A CA 1.766 53.828 52.037 0.042 0.000 0.754 275 A CB 0.048 19.064 19.000 0.026 0.000 0.979 275 A HN 1.223 nan 8.150 nan 0.000 0.510 276 K N 1.566 121.994 120.400 0.047 0.000 2.285 276 K HA 0.156 4.476 4.320 -0.000 0.000 0.286 276 K C -0.351 176.261 176.600 0.019 0.000 1.072 276 K CA -0.268 56.042 56.287 0.038 0.000 0.913 276 K CB 0.374 32.886 32.500 0.019 0.000 1.067 276 K HN 0.753 nan 8.250 nan 0.000 0.479 277 D N 4.289 124.700 120.400 0.018 0.000 2.503 277 D HA -0.183 4.457 4.640 -0.000 0.000 0.280 277 D C -0.248 176.053 176.300 0.002 0.000 1.405 277 D CA 0.339 54.344 54.000 0.010 0.000 1.049 277 D CB 0.211 41.016 40.800 0.009 0.000 1.127 277 D HN 0.424 nan 8.370 nan 0.000 0.551 278 D N 3.255 123.656 120.400 0.002 0.000 2.479 278 D HA -0.099 4.541 4.640 -0.000 0.000 0.257 278 D C -0.125 176.173 176.300 -0.005 0.000 1.230 278 D CA 0.443 54.441 54.000 -0.003 0.000 0.912 278 D CB 0.518 41.317 40.800 -0.001 0.000 1.130 278 D HN 0.334 nan 8.370 nan 0.000 0.515 279 S N 1.995 117.689 115.700 -0.009 0.000 2.700 279 S HA 0.278 4.747 4.470 -0.000 0.000 0.272 279 S C 1.199 175.790 174.600 -0.014 0.000 1.052 279 S CA 0.844 59.039 58.200 -0.009 0.000 1.317 279 S CB 0.075 63.270 63.200 -0.008 0.000 1.212 279 S HN 0.800 nan 8.310 nan 0.000 0.675 280 G N 1.744 110.532 108.800 -0.020 0.000 2.347 280 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.247 280 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.247 280 G C -0.017 174.861 174.900 -0.037 0.000 1.037 280 G CA 0.478 45.562 45.100 -0.026 0.000 0.622 280 G HN 0.700 nan 8.290 nan 0.000 0.521 281 Q N 1.011 120.793 119.800 -0.031 0.000 2.428 281 Q HA 0.498 4.838 4.340 -0.000 0.000 0.276 281 Q C 0.749 176.712 176.000 -0.061 0.000 1.059 281 Q CA 0.167 55.951 55.803 -0.032 0.000 0.923 281 Q CB 0.766 29.497 28.738 -0.012 0.000 1.283 281 Q HN 0.557 nan 8.270 nan 0.000 0.447 282 R N 0.093 120.545 120.500 -0.081 0.000 2.541 282 R HA 0.165 4.505 4.340 -0.000 0.000 0.254 282 R C -0.489 175.738 176.300 -0.121 0.000 1.130 282 R CA -0.747 55.225 56.100 -0.213 0.000 1.152 282 R CB 0.385 30.438 30.300 -0.412 0.000 1.222 282 R HN 0.728 nan 8.270 nan 0.000 0.579 283 Y N -0.306 119.959 120.300 -0.057 0.000 3.108 283 Y HA -0.249 4.301 4.550 -0.000 0.000 0.208 283 Y C 1.011 176.849 175.900 -0.104 0.000 1.245 283 Y CA -0.152 57.904 58.100 -0.073 0.000 1.171 283 Y CB -1.541 36.886 38.460 -0.055 0.000 1.331 283 Y HN 0.537 nan 8.280 nan 0.000 0.534 284 L N -0.616 120.574 121.223 -0.054 0.000 2.509 284 L HA 0.333 4.673 4.340 -0.000 0.000 0.222 284 L C 1.189 177.907 176.870 -0.253 0.000 1.123 284 L CA 0.769 55.549 54.840 -0.099 0.000 0.856 284 L CB 0.119 42.131 42.059 -0.078 0.000 0.985 284 L HN 0.479 nan 8.230 nan 0.000 0.456 285 A N -2.190 120.420 122.820 -0.351 0.000 2.599 285 A HA 0.391 4.711 4.320 -0.000 0.000 0.294 285 A C -1.435 175.922 177.584 -0.378 0.000 1.055 285 A CA -0.765 50.750 52.037 -0.870 0.000 0.683 285 A CB 0.356 18.838 19.000 -0.863 0.000 1.278 285 A HN 0.039 nan 8.150 nan 0.000 0.412 286 W N 1.542 122.656 121.300 -0.310 0.000 2.687 286 W HA 0.244 4.903 4.660 -0.000 0.000 0.330 286 W C 0.943 177.378 176.519 -0.141 0.000 1.099 286 W CA 1.232 58.522 57.345 -0.091 0.000 1.337 286 W CB -0.599 28.999 29.460 0.229 0.000 1.164 286 W HN 1.203 nan 8.180 nan 0.000 0.568 287 S N -0.240 115.356 115.700 -0.173 0.000 2.973 287 S HA 0.657 5.127 4.470 -0.000 0.000 0.317 287 S C 0.929 175.149 174.600 -0.634 0.000 1.196 287 S CA -0.357 57.715 58.200 -0.213 0.000 0.894 287 S CB 1.068 64.263 63.200 -0.008 0.000 1.292 287 S HN 0.556 nan 8.310 nan 0.000 0.614 288 G N 0.278 108.963 108.800 -0.191 0.000 2.513 288 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.219 288 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.219 288 G C 0.997 175.727 174.900 -0.283 0.000 1.160 288 G CA 1.574 46.598 45.100 -0.127 0.000 0.767 288 G HN 0.829 nan 8.290 nan 0.000 0.571 289 H N -0.022 118.910 119.070 -0.229 0.000 2.544 289 H HA 0.213 4.769 4.556 -0.000 0.000 0.269 289 H C 2.807 177.954 175.328 -0.302 0.000 0.970 289 H CA 0.682 56.608 56.048 -0.204 0.000 1.219 289 H CB 0.289 29.986 29.762 -0.109 0.000 1.421 289 H HN 0.287 nan 8.280 nan 0.000 0.555 290 S N 0.485 115.983 115.700 -0.335 0.000 2.409 290 S HA -0.353 4.117 4.470 -0.000 0.000 0.237 290 S C 2.417 176.932 174.600 -0.141 0.000 1.060 290 S CA 1.310 59.348 58.200 -0.271 0.000 1.052 290 S CB -0.478 62.464 63.200 -0.431 0.000 0.871 290 S HN 0.645 nan 8.310 nan 0.000 0.465 291 A N 1.482 124.203 122.820 -0.165 0.000 1.873 291 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 291 A C 2.202 179.736 177.584 -0.083 0.000 1.186 291 A CA 1.427 53.484 52.037 0.034 0.000 0.616 291 A CB -0.472 18.553 19.000 0.042 0.000 0.823 291 A HN 0.432 nan 8.150 nan 0.000 0.442 292 R N -0.617 119.804 120.500 -0.131 0.000 2.070 292 R HA -0.119 4.221 4.340 -0.000 0.000 0.232 292 R C 2.294 178.584 176.300 -0.017 0.000 1.138 292 R CA 1.715 57.782 56.100 -0.054 0.000 0.936 292 R CB -0.874 29.457 30.300 0.051 0.000 0.839 292 R HN 0.531 nan 8.270 nan 0.000 0.429 293 V N 0.365 120.110 119.914 -0.282 0.000 2.324 293 V HA -0.158 3.962 4.120 -0.000 0.000 0.250 293 V C 1.910 177.916 176.094 -0.148 0.000 1.060 293 V CA 2.432 64.424 62.300 -0.512 0.000 1.042 293 V CB -1.142 30.116 31.823 -0.942 0.000 0.650 293 V HN 0.448 nan 8.190 nan 0.000 0.450 294 G N -0.235 108.504 108.800 -0.101 0.000 2.480 294 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 294 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 294 G C 1.853 176.721 174.900 -0.053 0.000 1.200 294 G CA 1.633 46.719 45.100 -0.022 0.000 0.782 294 G HN 1.009 nan 8.290 nan 0.000 0.554 295 A N 1.260 123.970 122.820 -0.184 0.000 1.892 295 A HA 0.086 4.406 4.320 -0.000 0.000 0.218 295 A C 2.868 180.400 177.584 -0.087 0.000 1.188 295 A CA 2.908 54.745 52.037 -0.334 0.000 0.631 295 A CB -1.090 17.646 19.000 -0.440 0.000 0.822 295 A HN 1.014 nan 8.150 nan 0.000 0.447 296 A N -0.298 122.558 122.820 0.059 0.000 1.849 296 A HA -0.248 4.071 4.320 -0.000 0.000 0.217 296 A C 2.208 179.824 177.584 0.054 0.000 1.202 296 A CA 2.006 54.121 52.037 0.130 0.000 0.629 296 A CB -0.655 18.491 19.000 0.243 0.000 0.834 296 A HN 0.562 nan 8.150 nan 0.000 0.447 297 R N -0.394 120.134 120.500 0.046 0.000 2.113 297 R HA -0.176 4.164 4.340 -0.000 0.000 0.244 297 R C 1.855 178.173 176.300 0.030 0.000 1.142 297 R CA 1.792 57.911 56.100 0.032 0.000 0.953 297 R CB -0.518 29.798 30.300 0.027 0.000 0.860 297 R HN 0.562 nan 8.270 nan 0.000 0.438 298 D N 0.089 120.508 120.400 0.032 0.000 2.144 298 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 298 D C 1.932 178.256 176.300 0.039 0.000 0.984 298 D CA 1.344 55.375 54.000 0.052 0.000 0.834 298 D CB -0.056 40.809 40.800 0.108 0.000 0.955 298 D HN 0.293 nan 8.370 nan 0.000 0.465 299 M N 0.578 120.191 119.600 0.021 0.000 2.132 299 M HA -0.093 4.386 4.480 -0.000 0.000 0.263 299 M C 2.443 178.756 176.300 0.020 0.000 1.065 299 M CA 1.121 56.434 55.300 0.022 0.000 1.122 299 M CB -0.211 32.402 32.600 0.022 0.000 1.365 299 M HN -0.062 nan 8.290 nan 0.000 0.411 300 A N 1.021 123.851 122.820 0.017 0.000 1.873 300 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 300 A C 2.166 179.756 177.584 0.010 0.000 1.193 300 A CA 1.969 54.011 52.037 0.007 0.000 0.629 300 A CB -0.833 18.169 19.000 0.003 0.000 0.826 300 A HN 0.454 nan 8.150 nan 0.000 0.447 301 R N -0.755 119.755 120.500 0.017 0.000 2.127 301 R HA -0.113 4.227 4.340 -0.000 0.000 0.238 301 R C 2.208 178.519 176.300 0.018 0.000 1.134 301 R CA 1.217 57.327 56.100 0.018 0.000 0.975 301 R CB -0.448 29.866 30.300 0.024 0.000 0.865 301 R HN 0.532 nan 8.270 nan 0.000 0.447 302 A N -0.130 122.703 122.820 0.022 0.000 2.206 302 A HA 0.180 4.500 4.320 -0.000 0.000 0.211 302 A C 1.475 179.069 177.584 0.017 0.000 1.158 302 A CA 0.910 52.960 52.037 0.022 0.000 0.761 302 A CB 0.003 19.021 19.000 0.029 0.000 0.801 302 A HN 0.472 nan 8.150 nan 0.000 0.473 303 G N -1.431 107.377 108.800 0.013 0.000 2.141 303 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.231 303 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.231 303 G C 0.188 175.093 174.900 0.009 0.000 0.984 303 G CA -0.029 45.076 45.100 0.009 0.000 0.660 303 G HN 0.887 nan 8.290 nan 0.000 0.525 304 V N 1.878 121.799 119.914 0.012 0.000 2.788 304 V HA 0.408 4.528 4.120 -0.000 0.000 0.307 304 V C 1.594 177.694 176.094 0.009 0.000 1.069 304 V CA 0.319 62.627 62.300 0.014 0.000 1.173 304 V CB 1.000 32.834 31.823 0.019 0.000 0.925 304 V HN 1.172 nan 8.190 nan 0.000 0.492 305 S N 5.015 120.721 115.700 0.010 0.000 2.596 305 S HA 0.235 4.705 4.470 -0.000 0.000 0.260 305 S C 1.120 175.724 174.600 0.006 0.000 1.336 305 S CA -0.549 57.654 58.200 0.005 0.000 0.993 305 S CB 0.504 63.708 63.200 0.007 0.000 0.923 305 S HN 0.453 nan 8.310 nan 0.000 0.567 306 I N 2.134 122.703 120.570 -0.002 0.000 2.113 306 I HA -0.055 4.115 4.170 -0.000 0.000 0.238 306 I C -0.204 175.920 176.117 0.012 0.000 1.070 306 I CA 1.011 62.307 61.300 -0.007 0.000 1.332 306 I CB -2.769 35.219 38.000 -0.019 0.000 1.044 306 I HN 0.614 nan 8.210 nan 0.000 0.402 307 P HA -0.180 nan 4.420 nan 0.000 0.219 307 P C 1.301 178.623 177.300 0.036 0.000 1.146 307 P CA 1.614 64.729 63.100 0.025 0.000 0.808 307 P CB -0.069 31.641 31.700 0.016 0.000 0.779 308 E N -0.583 119.637 120.200 0.032 0.000 2.170 308 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 308 E C 2.235 178.870 176.600 0.057 0.000 0.981 308 E CA 0.354 56.776 56.400 0.036 0.000 0.830 308 E CB -0.207 29.508 29.700 0.025 0.000 0.775 308 E HN 0.296 nan 8.360 nan 0.000 0.470 309 I N 1.031 121.642 120.570 0.068 0.000 2.394 309 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 309 I C 2.360 178.609 176.117 0.220 0.000 1.136 309 I CA 0.587 61.957 61.300 0.116 0.000 1.425 309 I CB -0.169 37.877 38.000 0.076 0.000 1.079 309 I HN 0.166 nan 8.210 nan 0.000 0.425 310 M N -0.030 119.675 119.600 0.174 0.000 2.059 310 M HA -0.215 4.264 4.480 -0.000 0.000 0.259 310 M C 2.324 178.735 176.300 0.184 0.000 1.072 310 M CA 1.741 57.187 55.300 0.243 0.000 1.117 310 M CB -1.323 31.360 32.600 0.139 0.000 1.320 310 M HN 0.254 nan 8.290 nan 0.000 0.408 311 Q N 0.052 119.907 119.800 0.091 0.000 2.112 311 Q HA -0.150 4.190 4.340 -0.000 0.000 0.206 311 Q C 2.156 178.155 176.000 -0.001 0.000 0.987 311 Q CA 2.080 57.903 55.803 0.033 0.000 0.858 311 Q CB -0.527 28.224 28.738 0.021 0.000 0.905 311 Q HN 0.603 nan 8.270 nan 0.000 0.420 312 A N -0.198 122.637 122.820 0.025 0.000 1.986 312 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 312 A C 1.871 179.377 177.584 -0.131 0.000 1.171 312 A CA 1.915 53.939 52.037 -0.022 0.000 0.640 312 A CB -0.476 18.542 19.000 0.030 0.000 0.811 312 A HN 0.450 nan 8.150 nan 0.000 0.451 313 G N -2.744 105.939 108.800 -0.196 0.000 3.839 313 G HA2 0.431 4.391 3.960 -0.000 0.000 0.286 313 G HA3 0.431 4.391 3.960 -0.000 0.000 0.286 313 G C 0.883 175.359 174.900 -0.707 0.000 1.005 313 G CA 0.462 45.140 45.100 -0.703 0.000 0.824 313 G HN 1.508 nan 8.290 nan 0.000 0.489 314 G N -0.061 108.566 108.800 -0.289 0.000 2.323 314 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.292 314 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.292 314 G C 0.245 175.071 174.900 -0.123 0.000 1.040 314 G CA 0.116 45.104 45.100 -0.186 0.000 0.942 314 G HN 0.274 nan 8.290 nan 0.000 0.506 315 W N -1.472 119.816 121.300 -0.020 0.000 2.576 315 W HA 0.685 5.345 4.660 -0.000 0.000 0.360 315 W C 0.822 177.326 176.519 -0.025 0.000 1.109 315 W CA -0.100 57.230 57.345 -0.025 0.000 1.237 315 W CB 1.657 31.096 29.460 -0.035 0.000 1.369 315 W HN 0.056 nan 8.180 nan 0.000 0.609 316 T N 0.903 115.591 114.554 0.224 0.000 3.262 316 T HA 0.054 4.404 4.350 -0.000 0.000 0.300 316 T C -0.473 174.255 174.700 0.047 0.000 0.959 316 T CA -0.190 61.973 62.100 0.105 0.000 0.936 316 T CB 0.006 68.918 68.868 0.073 0.000 1.169 316 T HN 0.309 nan 8.240 nan 0.000 0.532 317 N N -0.062 118.647 118.700 0.016 0.000 2.287 317 N HA 0.362 5.101 4.740 -0.000 0.000 0.289 317 N C 0.637 176.060 175.510 -0.144 0.000 1.066 317 N CA -0.453 52.563 53.050 -0.056 0.000 0.841 317 N CB 1.751 40.201 38.487 -0.062 0.000 1.599 317 N HN -0.202 nan 8.380 nan 0.000 0.476 318 V N 1.236 121.065 119.914 -0.141 0.000 3.078 318 V HA -0.071 4.049 4.120 -0.000 0.000 0.265 318 V C 0.999 176.924 176.094 -0.281 0.000 1.122 318 V CA 0.792 62.973 62.300 -0.198 0.000 1.141 318 V CB -1.561 30.180 31.823 -0.135 0.000 0.735 318 V HN 0.680 nan 8.190 nan 0.000 0.498 319 N N 0.283 118.830 118.700 -0.256 0.000 2.482 319 N HA 0.173 4.913 4.740 -0.000 0.000 0.260 319 N C 0.775 176.022 175.510 -0.440 0.000 1.236 319 N CA -0.117 52.765 53.050 -0.279 0.000 0.938 319 N CB 0.586 38.958 38.487 -0.193 0.000 1.128 319 N HN 0.004 nan 8.380 nan 0.000 0.448 320 I N 0.618 120.916 120.570 -0.453 0.000 4.373 320 I HA -0.379 3.791 4.170 -0.000 0.000 0.067 320 I C 1.531 177.118 176.117 -0.884 0.000 0.583 320 I CA 0.764 61.662 61.300 -0.669 0.000 1.116 320 I CB -1.621 35.971 38.000 -0.680 0.000 0.995 320 I HN 0.382 nan 8.210 nan 0.000 0.167 321 V N 1.256 120.644 119.914 -0.877 0.000 2.427 321 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 321 V C 2.472 178.355 176.094 -0.351 0.000 1.051 321 V CA 2.356 64.232 62.300 -0.706 0.000 1.048 321 V CB -0.409 30.992 31.823 -0.702 0.000 0.666 321 V HN 0.334 nan 8.190 nan 0.000 0.456 322 M N 0.429 119.836 119.600 -0.321 0.000 2.099 322 M HA -0.112 4.368 4.480 -0.000 0.000 0.262 322 M C 2.170 178.377 176.300 -0.154 0.000 1.067 322 M CA 1.747 56.932 55.300 -0.192 0.000 1.124 322 M CB -1.787 30.709 32.600 -0.172 0.000 1.353 322 M HN 0.496 nan 8.290 nan 0.000 0.410 323 N N 0.421 118.991 118.700 -0.217 0.000 2.104 323 N HA -0.187 4.552 4.740 -0.000 0.000 0.190 323 N C 1.532 177.030 175.510 -0.019 0.000 1.024 323 N CA 1.586 54.545 53.050 -0.152 0.000 0.853 323 N CB -0.479 37.870 38.487 -0.230 0.000 1.008 323 N HN 0.495 nan 8.380 nan 0.000 0.424 324 Y N -0.456 119.765 120.300 -0.132 0.000 2.680 324 Y HA 0.077 4.627 4.550 -0.000 0.000 0.303 324 Y C 0.188 176.042 175.900 -0.076 0.000 1.166 324 Y CA -0.351 57.691 58.100 -0.096 0.000 1.344 324 Y CB 0.171 38.579 38.460 -0.086 0.000 1.002 324 Y HN 0.035 nan 8.280 nan 0.000 0.537 325 I N -0.238 120.370 120.570 0.063 0.000 2.530 325 I HA 0.379 4.549 4.170 -0.000 0.000 0.297 325 I C -0.194 175.924 176.117 0.002 0.000 1.011 325 I CA -0.680 60.633 61.300 0.021 0.000 1.107 325 I CB 2.026 40.021 38.000 -0.007 0.000 1.285 325 I HN -0.107 nan 8.210 nan 0.000 0.436 326 R N 3.004 123.506 120.500 0.004 0.000 2.437 326 R HA 0.121 4.461 4.340 -0.000 0.000 0.201 326 R C 0.087 176.389 176.300 0.003 0.000 0.911 326 R CA -0.304 55.794 56.100 -0.002 0.000 1.040 326 R CB -0.359 29.939 30.300 -0.003 0.000 1.264 326 R HN 0.571 nan 8.270 nan 0.000 0.696 327 N N 1.064 119.767 118.700 0.005 0.000 2.318 327 N HA -0.207 4.533 4.740 -0.000 0.000 0.197 327 N C 0.223 175.740 175.510 0.012 0.000 1.295 327 N CA 1.027 54.082 53.050 0.010 0.000 0.702 327 N CB 0.064 38.555 38.487 0.007 0.000 0.832 327 N HN 0.189 nan 8.380 nan 0.000 0.355 328 L N 1.263 122.494 121.223 0.013 0.000 2.714 328 L HA -0.179 4.161 4.340 -0.000 0.000 0.301 328 L C 1.039 177.916 176.870 0.013 0.000 1.248 328 L CA 0.661 55.510 54.840 0.015 0.000 0.885 328 L CB -0.094 41.973 42.059 0.014 0.000 1.143 328 L HN 0.416 nan 8.230 nan 0.000 0.500 329 D N 1.325 121.734 120.400 0.016 0.000 2.475 329 D HA 0.260 4.900 4.640 -0.000 0.000 0.286 329 D C 1.042 177.350 176.300 0.012 0.000 1.205 329 D CA 0.438 54.446 54.000 0.013 0.000 1.092 329 D CB 0.395 41.205 40.800 0.017 0.000 1.147 329 D HN 0.745 nan 8.370 nan 0.000 0.575 330 S N 0.660 116.367 115.700 0.012 0.000 4.133 330 S HA -0.421 4.049 4.470 -0.000 0.000 0.538 330 S C 1.423 176.028 174.600 0.009 0.000 1.028 330 S CA 1.887 60.094 58.200 0.011 0.000 3.467 330 S CB -1.302 61.906 63.200 0.013 0.000 2.265 330 S HN 0.692 nan 8.310 nan 0.000 0.494 331 E N 1.900 122.106 120.200 0.010 0.000 2.208 331 E HA -0.113 4.236 4.350 -0.000 0.000 0.202 331 E C 1.260 177.864 176.600 0.008 0.000 1.014 331 E CA 1.211 57.616 56.400 0.008 0.000 0.819 331 E CB -0.971 28.735 29.700 0.009 0.000 0.735 331 E HN 0.732 nan 8.360 nan 0.000 0.469 332 T N -1.179 113.380 114.554 0.009 0.000 0.547 332 T HA -0.172 4.177 4.350 -0.000 0.000 0.773 332 T C 0.394 175.098 174.700 0.006 0.000 0.992 332 T CA 0.848 62.953 62.100 0.008 0.000 4.072 332 T CB -0.810 68.061 68.868 0.005 0.000 2.301 332 T HN 0.577 nan 8.240 nan 0.000 0.398 333 G N -1.675 107.128 108.800 0.005 0.000 2.562 333 G HA2 0.694 4.654 3.960 -0.000 0.000 0.190 333 G HA3 0.694 4.654 3.960 -0.000 0.000 0.190 333 G C 0.445 175.346 174.900 0.002 0.000 1.196 333 G CA 0.984 46.086 45.100 0.004 0.000 0.986 333 G HN 2.043 nan 8.290 nan 0.000 0.512 334 A N -1.194 121.627 122.820 0.002 0.000 1.738 334 A HA -0.325 3.995 4.320 -0.000 0.000 0.336 334 A C 1.988 179.572 177.584 -0.001 0.000 1.830 334 A CA 3.404 55.441 52.037 -0.000 0.000 1.071 334 A CB -1.597 17.402 19.000 -0.002 0.000 1.468 334 A HN 1.832 nan 8.150 nan 0.000 0.710 335 M N -0.252 119.347 119.600 -0.003 0.000 2.492 335 M HA 0.183 4.663 4.480 -0.000 0.000 0.262 335 M C 1.679 177.978 176.300 -0.002 0.000 1.090 335 M CA 2.030 57.328 55.300 -0.003 0.000 1.110 335 M CB -0.082 32.516 32.600 -0.005 0.000 1.407 335 M HN 0.524 nan 8.290 nan 0.000 0.470 336 V N -0.875 119.038 119.914 -0.001 0.000 2.599 336 V HA -0.072 4.048 4.120 -0.000 0.000 0.245 336 V C 2.179 178.273 176.094 0.001 0.000 1.046 336 V CA 1.094 63.394 62.300 0.000 0.000 1.065 336 V CB -0.476 31.348 31.823 0.001 0.000 0.703 336 V HN 0.368 nan 8.190 nan 0.000 0.464 337 R N -0.356 120.145 120.500 0.002 0.000 2.096 337 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 337 R C 2.208 178.509 176.300 0.001 0.000 1.127 337 R CA 1.265 57.367 56.100 0.002 0.000 0.968 337 R CB -0.476 29.826 30.300 0.003 0.000 0.861 337 R HN 0.300 nan 8.270 nan 0.000 0.440 338 L N 0.954 122.177 121.223 0.000 0.000 1.994 338 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 338 L C 2.151 179.021 176.870 -0.000 0.000 1.071 338 L CA 1.631 56.470 54.840 -0.000 0.000 0.745 338 L CB -0.478 41.581 42.059 -0.001 0.000 0.892 338 L HN 0.140 nan 8.230 nan 0.000 0.431 339 L N -0.858 120.365 121.223 -0.001 0.000 2.131 339 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 339 L C 0.682 177.552 176.870 0.000 0.000 1.092 339 L CA 0.851 55.691 54.840 -0.001 0.000 0.759 339 L CB -0.315 41.744 42.059 -0.001 0.000 0.903 339 L HN 0.306 nan 8.230 nan 0.000 0.435 340 E N 0.529 120.729 120.200 0.001 0.000 2.127 340 E HA 0.102 4.451 4.350 -0.000 0.000 0.262 340 E C -0.579 176.022 176.600 0.002 0.000 1.144 340 E CA -0.179 56.221 56.400 0.001 0.000 1.144 340 E CB 0.317 30.018 29.700 0.002 0.000 1.297 340 E HN 0.171 nan 8.360 nan 0.000 0.469 341 D N 0.000 120.401 120.400 0.001 0.000 6.856 341 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 341 D CA 0.000 54.001 54.000 0.001 0.000 0.868 341 D CB 0.000 40.801 40.800 0.001 0.000 0.688 341 D HN 0.000 nan 8.370 nan 0.000 0.683