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 1q3v_1_F 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 0.000 174.612 174.600 0.020 0.000 1.055 20 S CA 0.000 58.206 58.200 0.010 0.000 1.107 20 S CB 0.000 63.204 63.200 0.007 0.000 0.593 21 D N 0.757 121.168 120.400 0.018 0.000 2.149 21 D HA 0.033 4.673 4.640 -0.000 0.000 0.206 21 D C 1.234 177.550 176.300 0.027 0.000 0.967 21 D CA 0.998 55.010 54.000 0.020 0.000 0.848 21 D CB 0.136 40.946 40.800 0.016 0.000 0.998 21 D HN 0.618 nan 8.370 nan 0.000 0.474 22 E N 0.562 120.779 120.200 0.029 0.000 2.106 22 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 22 E C 2.293 178.923 176.600 0.050 0.000 0.984 22 E CA 0.440 56.862 56.400 0.037 0.000 0.806 22 E CB 0.099 29.819 29.700 0.033 0.000 0.750 22 E HN 0.019 nan 8.360 nan 0.000 0.458 23 V N 2.134 122.080 119.914 0.052 0.000 2.233 23 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 23 V C 2.337 178.482 176.094 0.086 0.000 1.050 23 V CA 2.369 64.716 62.300 0.078 0.000 1.010 23 V CB -0.744 31.126 31.823 0.079 0.000 0.637 23 V HN 0.350 nan 8.190 nan 0.000 0.444 24 R N 0.548 121.087 120.500 0.065 0.000 2.241 24 R HA -0.161 4.179 4.340 -0.000 0.000 0.224 24 R C 2.097 178.422 176.300 0.042 0.000 1.101 24 R CA 1.257 57.384 56.100 0.046 0.000 0.995 24 R CB -0.406 29.909 30.300 0.026 0.000 0.870 24 R HN 0.339 nan 8.270 nan 0.000 0.463 25 K N 1.245 121.676 120.400 0.051 0.000 2.137 25 K HA 0.007 4.327 4.320 -0.000 0.000 0.202 25 K C 1.331 177.979 176.600 0.079 0.000 1.052 25 K CA 0.678 56.997 56.287 0.053 0.000 0.961 25 K CB -0.026 32.501 32.500 0.044 0.000 0.741 25 K HN 0.175 nan 8.250 nan 0.000 0.452 26 N N 1.224 119.978 118.700 0.090 0.000 2.166 26 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 26 N C 1.698 177.307 175.510 0.164 0.000 1.019 26 N CA 0.719 53.838 53.050 0.115 0.000 0.856 26 N CB -0.069 38.483 38.487 0.108 0.000 0.993 26 N HN 0.069 nan 8.380 nan 0.000 0.426 27 L N 1.064 122.390 121.223 0.172 0.000 2.027 27 L HA 0.056 4.396 4.340 -0.000 0.000 0.206 27 L C 2.302 179.382 176.870 0.349 0.000 1.074 27 L CA 1.182 56.191 54.840 0.282 0.000 0.745 27 L CB -1.119 41.051 42.059 0.185 0.000 0.898 27 L HN 0.149 nan 8.230 nan 0.000 0.433 28 M N -0.772 118.916 119.600 0.147 0.000 2.149 28 M HA -0.254 4.226 4.480 -0.000 0.000 0.261 28 M C 1.744 178.160 176.300 0.192 0.000 1.064 28 M CA 1.580 56.948 55.300 0.113 0.000 1.102 28 M CB -0.401 32.220 32.600 0.036 0.000 1.369 28 M HN 0.166 nan 8.290 nan 0.000 0.408 29 D N 0.025 120.529 120.400 0.173 0.000 2.097 29 D HA -0.190 4.450 4.640 -0.000 0.000 0.195 29 D C 1.825 178.241 176.300 0.193 0.000 0.989 29 D CA 1.306 55.395 54.000 0.148 0.000 0.827 29 D CB -0.149 40.723 40.800 0.119 0.000 0.966 29 D HN 0.328 nan 8.370 nan 0.000 0.456 30 M N -0.828 118.941 119.600 0.281 0.000 2.099 30 M HA -0.163 4.317 4.480 -0.000 0.000 0.262 30 M C 1.592 178.077 176.300 0.308 0.000 1.067 30 M CA 1.367 56.863 55.300 0.327 0.000 1.124 30 M CB -0.123 32.694 32.600 0.361 0.000 1.353 30 M HN -0.061 nan 8.290 nan 0.000 0.410 31 F N 0.323 120.392 119.950 0.200 0.000 2.126 31 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 31 F C 2.676 178.447 175.800 -0.048 0.000 1.096 31 F CA 1.885 59.931 58.000 0.076 0.000 1.255 31 F CB -0.896 38.149 39.000 0.075 0.000 0.997 31 F HN 0.217 nan 8.300 nan 0.000 0.479 32 R N 0.354 120.968 120.500 0.190 0.000 2.105 32 R HA -0.146 4.194 4.340 -0.000 0.000 0.239 32 R C 0.239 176.536 176.300 -0.004 0.000 1.135 32 R CA 1.870 58.011 56.100 0.068 0.000 0.967 32 R CB -0.256 30.083 30.300 0.064 0.000 0.861 32 R HN 0.166 nan 8.270 nan 0.000 0.442 33 D N 0.114 120.512 120.400 -0.004 0.000 2.894 33 D HA 0.038 4.678 4.640 -0.000 0.000 0.273 33 D C 0.704 176.934 176.300 -0.116 0.000 1.328 33 D CA -0.112 53.846 54.000 -0.070 0.000 0.845 33 D CB 0.574 41.333 40.800 -0.069 0.000 1.072 33 D HN 0.412 nan 8.370 nan 0.000 0.484 34 R N -0.011 120.389 120.500 -0.167 0.000 2.159 34 R HA -0.140 4.200 4.340 -0.000 0.000 0.237 34 R C 1.114 177.295 176.300 -0.199 0.000 1.131 34 R CA 0.960 56.898 56.100 -0.269 0.000 0.982 34 R CB -0.353 29.288 30.300 -1.099 0.000 0.868 34 R HN 0.008 nan 8.270 nan 0.000 0.453 35 Q N 0.660 120.333 119.800 -0.212 0.000 2.557 35 Q HA 0.102 4.441 4.340 -0.000 0.000 0.217 35 Q C 1.429 177.349 176.000 -0.133 0.000 0.978 35 Q CA 0.982 56.702 55.803 -0.140 0.000 0.950 35 Q CB 0.418 29.084 28.738 -0.120 0.000 0.991 35 Q HN 0.541 nan 8.270 nan 0.000 0.533 36 A N -0.679 121.981 122.820 -0.266 0.000 2.275 36 A HA 0.212 4.532 4.320 -0.000 0.000 0.212 36 A C -0.022 177.291 177.584 -0.452 0.000 1.201 36 A CA 0.070 51.864 52.037 -0.406 0.000 0.843 36 A CB 0.240 18.883 19.000 -0.595 0.000 0.873 36 A HN 0.243 nan 8.150 nan 0.000 0.492 37 F N -1.368 118.655 119.950 0.122 0.000 2.575 37 F HA 0.497 5.024 4.527 -0.000 0.000 0.330 37 F C 0.922 176.817 175.800 0.158 0.000 1.056 37 F CA -0.953 57.147 58.000 0.167 0.000 0.964 37 F CB 1.441 40.614 39.000 0.288 0.000 1.258 37 F HN -0.075 nan 8.300 nan 0.000 0.484 38 S N 0.495 116.405 115.700 0.350 0.000 2.572 38 S HA 0.029 4.498 4.470 -0.000 0.000 0.279 38 S C 1.058 175.788 174.600 0.216 0.000 1.341 38 S CA -0.398 57.928 58.200 0.209 0.000 1.043 38 S CB 0.596 63.912 63.200 0.193 0.000 0.887 38 S HN 0.736 nan 8.310 nan 0.000 0.516 39 E N 2.437 122.664 120.200 0.045 0.000 2.204 39 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 39 E C 1.247 177.847 176.600 -0.000 0.000 0.990 39 E CA 1.620 58.033 56.400 0.021 0.000 0.821 39 E CB -0.474 29.146 29.700 -0.133 0.000 0.750 39 E HN 0.912 nan 8.360 nan 0.000 0.477 40 H N 0.380 119.527 119.070 0.127 0.000 2.428 40 H HA 0.009 4.565 4.556 -0.000 0.000 0.296 40 H C 1.843 177.192 175.328 0.035 0.000 1.062 40 H CA 1.592 57.684 56.048 0.074 0.000 1.350 40 H CB 0.215 30.009 29.762 0.053 0.000 1.403 40 H HN 0.112 nan 8.280 nan 0.000 0.533 41 T N -0.343 114.288 114.554 0.128 0.000 2.777 41 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 41 T C 1.383 175.952 174.700 -0.219 0.000 1.040 41 T CA 1.138 63.208 62.100 -0.051 0.000 1.141 41 T CB -0.306 68.517 68.868 -0.075 0.000 0.868 41 T HN 0.409 nan 8.240 nan 0.000 0.444 42 W N 1.877 123.158 121.300 -0.032 0.000 2.355 42 W HA 0.004 4.664 4.660 -0.000 0.000 0.309 42 W C 2.442 178.941 176.519 -0.033 0.000 1.206 42 W CA 0.854 58.166 57.345 -0.055 0.000 1.284 42 W CB -0.325 29.112 29.460 -0.039 0.000 1.145 42 W HN 0.188 nan 8.180 nan 0.000 0.502 43 K N -0.925 119.554 120.400 0.132 0.000 2.074 43 K HA -0.241 4.079 4.320 -0.000 0.000 0.209 43 K C 1.956 178.561 176.600 0.010 0.000 1.048 43 K CA 1.755 58.096 56.287 0.090 0.000 0.926 43 K CB -0.449 32.122 32.500 0.117 0.000 0.713 43 K HN 0.059 nan 8.250 nan 0.000 0.444 44 M N 0.403 119.981 119.600 -0.038 0.000 2.288 44 M HA -0.043 4.436 4.480 -0.000 0.000 0.266 44 M C 2.125 178.324 176.300 -0.167 0.000 1.072 44 M CA 1.059 56.303 55.300 -0.093 0.000 1.132 44 M CB -0.691 31.854 32.600 -0.091 0.000 1.386 44 M HN 0.225 nan 8.290 nan 0.000 0.432 45 L N 0.107 121.175 121.223 -0.259 0.000 2.046 45 L HA -0.214 4.125 4.340 -0.000 0.000 0.208 45 L C 2.154 178.907 176.870 -0.195 0.000 1.077 45 L CA 1.308 55.950 54.840 -0.330 0.000 0.747 45 L CB -0.178 41.489 42.059 -0.654 0.000 0.896 45 L HN 0.246 nan 8.230 nan 0.000 0.432 46 L N -1.225 119.918 121.223 -0.134 0.000 2.056 46 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 46 L C 2.803 179.671 176.870 -0.002 0.000 1.078 46 L CA 1.304 56.134 54.840 -0.016 0.000 0.749 46 L CB -0.726 41.372 42.059 0.066 0.000 0.901 46 L HN 0.283 nan 8.230 nan 0.000 0.433 47 S N -0.073 115.615 115.700 -0.019 0.000 2.356 47 S HA -0.158 4.312 4.470 -0.000 0.000 0.223 47 S C 1.991 176.580 174.600 -0.019 0.000 1.032 47 S CA 1.431 59.627 58.200 -0.006 0.000 1.005 47 S CB -0.187 63.004 63.200 -0.014 0.000 0.867 47 S HN 0.165 nan 8.310 nan 0.000 0.449 48 V N 0.890 120.733 119.914 -0.118 0.000 2.407 48 V HA -0.175 3.945 4.120 -0.000 0.000 0.248 48 V C 2.676 178.825 176.094 0.091 0.000 1.055 48 V CA 1.724 63.921 62.300 -0.172 0.000 1.049 48 V CB -0.882 30.738 31.823 -0.338 0.000 0.662 48 V HN 0.686 nan 8.190 nan 0.000 0.455 49 C N 0.599 119.954 119.300 0.091 0.000 2.455 49 C HA -0.172 4.288 4.460 -0.000 0.000 0.281 49 C C 3.019 178.079 174.990 0.117 0.000 1.237 49 C CA 1.533 60.676 59.018 0.208 0.000 1.726 49 C CB -1.169 26.675 27.740 0.173 0.000 2.068 49 C HN 0.707 nan 8.230 nan 0.000 0.466 50 R N 1.168 121.683 120.500 0.024 0.000 2.119 50 R HA -0.178 4.162 4.340 -0.000 0.000 0.246 50 R C 2.132 178.462 176.300 0.052 0.000 1.146 50 R CA 2.368 58.449 56.100 -0.031 0.000 0.962 50 R CB -1.108 29.186 30.300 -0.010 0.000 0.863 50 R HN 0.475 nan 8.270 nan 0.000 0.442 51 S N 0.272 116.072 115.700 0.167 0.000 2.382 51 S HA -0.174 4.296 4.470 -0.000 0.000 0.228 51 S C 1.512 176.332 174.600 0.368 0.000 1.027 51 S CA 1.129 59.514 58.200 0.308 0.000 0.991 51 S CB -0.557 62.906 63.200 0.438 0.000 0.823 51 S HN 0.695 nan 8.310 nan 0.000 0.469 52 W N 1.538 122.870 121.300 0.053 0.000 2.518 52 W HA 0.080 4.740 4.660 -0.000 0.000 0.273 52 W C 1.918 178.402 176.519 -0.057 0.000 1.247 52 W CA 0.738 57.928 57.345 -0.259 0.000 1.288 52 W CB -0.344 29.015 29.460 -0.168 0.000 1.107 52 W HN 0.449 nan 8.180 nan 0.000 0.586 53 A N 1.358 124.047 122.820 -0.218 0.000 1.874 53 A HA 0.056 4.376 4.320 -0.000 0.000 0.214 53 A C 2.175 179.568 177.584 -0.320 0.000 1.189 53 A CA 1.840 53.571 52.037 -0.511 0.000 0.615 53 A CB -1.278 17.299 19.000 -0.705 0.000 0.830 53 A HN 0.262 nan 8.150 nan 0.000 0.443 54 A N -0.107 122.630 122.820 -0.138 0.000 1.848 54 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 54 A C 2.124 179.682 177.584 -0.044 0.000 1.220 54 A CA 1.933 53.936 52.037 -0.056 0.000 0.645 54 A CB -1.494 17.542 19.000 0.061 0.000 0.842 54 A HN 1.004 nan 8.150 nan 0.000 0.451 55 W N 0.435 121.658 121.300 -0.129 0.000 2.305 55 W HA -0.273 4.386 4.660 -0.000 0.000 0.308 55 W C 2.063 178.408 176.519 -0.290 0.000 1.226 55 W CA 1.938 59.177 57.345 -0.176 0.000 1.253 55 W CB -1.215 28.233 29.460 -0.019 0.000 1.146 55 W HN 0.410 nan 8.180 nan 0.000 0.507 56 C N 1.131 120.272 119.300 -0.265 0.000 2.411 56 C HA -0.188 4.272 4.460 -0.000 0.000 0.279 56 C C 2.935 177.681 174.990 -0.406 0.000 1.288 56 C CA 1.883 60.607 59.018 -0.489 0.000 1.764 56 C CB -1.123 26.188 27.740 -0.714 0.000 1.974 56 C HN 0.433 nan 8.230 nan 0.000 0.498 57 K N 0.172 120.375 120.400 -0.328 0.000 2.005 57 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 57 K C 1.200 177.638 176.600 -0.269 0.000 1.044 57 K CA 0.764 56.903 56.287 -0.247 0.000 0.942 57 K CB -0.387 31.994 32.500 -0.199 0.000 0.727 57 K HN 0.378 nan 8.250 nan 0.000 0.439 58 L N 2.411 123.460 121.223 -0.289 0.000 2.697 58 L HA 0.042 4.382 4.340 -0.000 0.000 0.239 58 L C -0.186 176.409 176.870 -0.458 0.000 1.430 58 L CA 0.383 55.047 54.840 -0.293 0.000 1.193 58 L CB -0.342 41.581 42.059 -0.226 0.000 1.516 58 L HN 0.347 nan 8.230 nan 0.000 0.439 59 N N 0.569 118.998 118.700 -0.450 0.000 1.861 59 N HA -0.097 4.643 4.740 -0.000 0.000 0.237 59 N C -0.260 175.050 175.510 -0.334 0.000 1.457 59 N CA 0.000 52.737 53.050 -0.522 0.000 0.707 59 N CB 0.101 37.995 38.487 -0.989 0.000 1.074 59 N HN 0.340 nan 8.380 nan 0.000 0.595 60 N N 1.058 119.597 118.700 -0.267 0.000 2.671 60 N HA -0.196 4.544 4.740 -0.000 0.000 0.261 60 N C -1.036 174.397 175.510 -0.129 0.000 1.053 60 N CA 0.847 53.797 53.050 -0.166 0.000 0.732 60 N CB -0.403 38.010 38.487 -0.123 0.000 0.887 60 N HN 0.246 nan 8.380 nan 0.000 0.546 61 R N 0.481 120.897 120.500 -0.139 0.000 2.795 61 R HA 0.471 4.811 4.340 -0.000 0.000 0.275 61 R C -0.396 175.896 176.300 -0.013 0.000 0.981 61 R CA -0.715 55.349 56.100 -0.061 0.000 0.917 61 R CB 0.900 31.174 30.300 -0.043 0.000 1.202 61 R HN 0.166 nan 8.270 nan 0.000 0.469 62 K N 2.417 122.852 120.400 0.058 0.000 2.379 62 K HA 0.059 4.378 4.320 -0.000 0.000 0.284 62 K C 0.422 177.140 176.600 0.196 0.000 1.044 62 K CA -0.028 56.328 56.287 0.114 0.000 0.974 62 K CB 0.569 33.117 32.500 0.078 0.000 0.962 62 K HN 0.655 nan 8.250 nan 0.000 0.474 63 W N 4.665 125.989 121.300 0.040 0.000 3.290 63 W HA 0.213 4.873 4.660 -0.000 0.000 0.287 63 W C -0.905 175.993 176.519 0.632 0.000 1.288 63 W CA -0.208 57.227 57.345 0.150 0.000 1.725 63 W CB -0.187 29.145 29.460 -0.213 0.000 1.103 63 W HN 0.390 nan 8.180 nan 0.000 0.670 64 F N 3.489 123.217 119.950 -0.370 0.000 2.684 64 F HA 0.339 4.865 4.527 -0.000 0.000 0.329 64 F C -2.376 173.257 175.800 -0.278 0.000 1.094 64 F CA -1.963 55.763 58.000 -0.458 0.000 1.116 64 F CB 0.297 38.619 39.000 -1.130 0.000 1.366 64 F HN -0.277 nan 8.300 nan 0.000 0.567 65 P HA 0.406 nan 4.420 nan 0.000 0.268 65 P C -0.719 176.524 177.300 -0.095 0.000 1.205 65 P CA -0.298 62.294 63.100 -0.847 0.000 0.771 65 P CB 1.181 32.519 31.700 -0.605 0.000 0.858 66 A N 2.156 125.160 122.820 0.306 0.000 2.477 66 A HA 0.151 4.471 4.320 -0.000 0.000 0.246 66 A C 0.425 178.075 177.584 0.109 0.000 1.078 66 A CA -0.197 52.026 52.037 0.311 0.000 0.770 66 A CB -0.203 18.910 19.000 0.189 0.000 1.011 66 A HN 0.625 nan 8.150 nan 0.000 0.494 67 E N 3.441 123.746 120.200 0.176 0.000 2.200 67 E HA 0.312 4.661 4.350 -0.000 0.000 0.283 67 E C -1.473 175.181 176.600 0.090 0.000 1.015 67 E CA -2.003 54.457 56.400 0.100 0.000 0.819 67 E CB 0.941 30.715 29.700 0.122 0.000 1.081 67 E HN 0.388 nan 8.360 nan 0.000 0.397 68 P HA -0.254 nan 4.420 nan 0.000 0.215 68 P C 0.430 177.767 177.300 0.061 0.000 1.163 68 P CA 1.391 64.496 63.100 0.007 0.000 0.894 68 P CB 0.326 32.018 31.700 -0.012 0.000 0.791 69 E N -0.273 119.975 120.200 0.080 0.000 2.265 69 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 69 E C 1.705 178.413 176.600 0.180 0.000 0.996 69 E CA 0.873 57.337 56.400 0.107 0.000 0.832 69 E CB -0.592 29.161 29.700 0.089 0.000 0.756 69 E HN 0.429 nan 8.360 nan 0.000 0.491 70 D N -0.019 120.527 120.400 0.243 0.000 2.183 70 D HA -0.054 4.585 4.640 -0.000 0.000 0.205 70 D C 2.103 178.705 176.300 0.504 0.000 0.962 70 D CA 0.399 54.642 54.000 0.405 0.000 0.849 70 D CB 0.125 41.209 40.800 0.474 0.000 0.978 70 D HN 0.017 nan 8.370 nan 0.000 0.488 71 V N 1.357 121.465 119.914 0.324 0.000 2.343 71 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 71 V C 2.609 178.795 176.094 0.153 0.000 1.051 71 V CA 1.540 63.932 62.300 0.153 0.000 1.036 71 V CB -0.429 31.345 31.823 -0.082 0.000 0.654 71 V HN 0.086 nan 8.190 nan 0.000 0.451 72 R N 0.095 120.665 120.500 0.116 0.000 2.091 72 R HA -0.210 4.129 4.340 -0.000 0.000 0.238 72 R C 1.998 178.360 176.300 0.104 0.000 1.136 72 R CA 2.230 58.375 56.100 0.075 0.000 0.959 72 R CB -0.373 29.966 30.300 0.065 0.000 0.856 72 R HN 0.512 nan 8.270 nan 0.000 0.437 73 D N -0.638 119.886 120.400 0.206 0.000 2.092 73 D HA -0.209 4.431 4.640 -0.000 0.000 0.193 73 D C 1.547 177.897 176.300 0.083 0.000 0.994 73 D CA 1.339 55.497 54.000 0.264 0.000 0.828 73 D CB -0.515 40.585 40.800 0.500 0.000 0.963 73 D HN 0.254 nan 8.370 nan 0.000 0.450 74 Y N 1.313 121.518 120.300 -0.159 0.000 2.128 74 Y HA -0.186 4.364 4.550 -0.000 0.000 0.284 74 Y C 2.126 177.841 175.900 -0.308 0.000 1.154 74 Y CA 1.347 59.069 58.100 -0.629 0.000 1.149 74 Y CB -0.599 37.728 38.460 -0.222 0.000 0.976 74 Y HN -0.038 nan 8.280 nan 0.000 0.505 75 L N -0.675 120.409 121.223 -0.233 0.000 2.042 75 L HA -0.274 4.065 4.340 -0.000 0.000 0.210 75 L C 2.579 179.276 176.870 -0.288 0.000 1.076 75 L CA 1.437 56.086 54.840 -0.319 0.000 0.749 75 L CB -0.649 41.317 42.059 -0.155 0.000 0.893 75 L HN 0.303 nan 8.230 nan 0.000 0.432 76 L N -1.406 119.724 121.223 -0.155 0.000 2.093 76 L HA -0.253 4.086 4.340 -0.000 0.000 0.208 76 L C 2.616 179.427 176.870 -0.099 0.000 1.085 76 L CA 0.970 55.753 54.840 -0.095 0.000 0.755 76 L CB -0.448 41.611 42.059 -0.000 0.000 0.904 76 L HN 0.291 nan 8.230 nan 0.000 0.435 77 Y N 0.347 120.482 120.300 -0.273 0.000 2.274 77 Y HA -0.227 4.323 4.550 -0.000 0.000 0.290 77 Y C 2.071 177.808 175.900 -0.272 0.000 1.145 77 Y CA 1.358 59.315 58.100 -0.238 0.000 1.203 77 Y CB -0.332 37.830 38.460 -0.497 0.000 0.984 77 Y HN 0.046 nan 8.280 nan 0.000 0.533 78 L N 0.197 120.971 121.223 -0.748 0.000 2.072 78 L HA -0.201 4.139 4.340 -0.000 0.000 0.205 78 L C 2.751 179.332 176.870 -0.482 0.000 1.079 78 L CA 1.770 56.127 54.840 -0.805 0.000 0.752 78 L CB -0.678 40.899 42.059 -0.804 0.000 0.906 78 L HN 0.292 nan 8.230 nan 0.000 0.436 79 Q N 0.332 119.933 119.800 -0.332 0.000 2.061 79 Q HA -0.261 4.079 4.340 -0.000 0.000 0.204 79 Q C 2.278 178.171 176.000 -0.178 0.000 0.984 79 Q CA 2.068 57.742 55.803 -0.214 0.000 0.846 79 Q CB -0.109 28.541 28.738 -0.146 0.000 0.902 79 Q HN 0.491 nan 8.270 nan 0.000 0.421 80 A N 1.237 123.963 122.820 -0.156 0.000 1.892 80 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 80 A C 2.085 179.597 177.584 -0.120 0.000 1.188 80 A CA 1.517 53.502 52.037 -0.086 0.000 0.631 80 A CB -0.681 18.323 19.000 0.006 0.000 0.822 80 A HN 0.317 nan 8.150 nan 0.000 0.447 81 R N -1.023 119.332 120.500 -0.241 0.000 2.303 81 R HA -0.101 4.239 4.340 -0.000 0.000 0.225 81 R C 1.376 177.576 176.300 -0.167 0.000 1.114 81 R CA 0.905 56.866 56.100 -0.232 0.000 1.007 81 R CB -0.870 29.172 30.300 -0.429 0.000 0.861 81 R HN 0.998 nan 8.270 nan 0.000 0.471 82 G N 0.644 109.349 108.800 -0.160 0.000 2.137 82 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.237 82 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.237 82 G C 0.071 174.891 174.900 -0.133 0.000 1.002 82 G CA -0.007 45.021 45.100 -0.121 0.000 0.702 82 G HN 0.224 nan 8.290 nan 0.000 0.515 83 L N 0.467 121.580 121.223 -0.183 0.000 2.417 83 L HA 0.630 4.970 4.340 -0.000 0.000 0.268 83 L C 1.360 178.140 176.870 -0.150 0.000 1.158 83 L CA -0.299 54.434 54.840 -0.179 0.000 0.819 83 L CB 0.960 42.863 42.059 -0.260 0.000 1.112 83 L HN 0.359 nan 8.230 nan 0.000 0.458 84 A N 2.368 125.117 122.820 -0.117 0.000 2.511 84 A HA 0.198 4.517 4.320 -0.000 0.000 0.242 84 A C 1.331 178.855 177.584 -0.100 0.000 1.069 84 A CA -0.424 51.557 52.037 -0.093 0.000 0.763 84 A CB 0.377 19.334 19.000 -0.071 0.000 1.001 84 A HN 0.640 nan 8.150 nan 0.000 0.498 85 V N 3.417 123.278 119.914 -0.088 0.000 2.236 85 V HA -0.373 3.747 4.120 -0.000 0.000 0.255 85 V C 2.531 178.577 176.094 -0.080 0.000 1.068 85 V CA 2.766 65.014 62.300 -0.086 0.000 1.044 85 V CB -1.031 30.750 31.823 -0.070 0.000 0.653 85 V HN 1.027 nan 8.190 nan 0.000 0.448 86 K N -0.579 119.782 120.400 -0.065 0.000 2.020 86 K HA -0.217 4.103 4.320 -0.000 0.000 0.212 86 K C 2.248 178.823 176.600 -0.041 0.000 1.050 86 K CA 2.131 58.386 56.287 -0.052 0.000 0.929 86 K CB -0.627 31.845 32.500 -0.047 0.000 0.714 86 K HN 0.517 nan 8.250 nan 0.000 0.443 87 T N 1.558 116.085 114.554 -0.046 0.000 2.721 87 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 87 T C 1.820 176.516 174.700 -0.007 0.000 1.038 87 T CA 1.385 63.475 62.100 -0.015 0.000 1.145 87 T CB -0.207 68.627 68.868 -0.058 0.000 0.858 87 T HN 0.174 nan 8.240 nan 0.000 0.459 88 I N 0.656 121.157 120.570 -0.114 0.000 2.286 88 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 88 I C 2.729 178.810 176.117 -0.060 0.000 1.104 88 I CA 1.168 62.366 61.300 -0.170 0.000 1.397 88 I CB -0.386 37.484 38.000 -0.216 0.000 1.072 88 I HN 0.291 nan 8.210 nan 0.000 0.417 89 Q N 0.217 119.988 119.800 -0.049 0.000 2.124 89 Q HA -0.295 4.044 4.340 -0.000 0.000 0.202 89 Q C 2.152 178.147 176.000 -0.008 0.000 0.977 89 Q CA 1.551 57.332 55.803 -0.037 0.000 0.850 89 Q CB -0.244 28.468 28.738 -0.044 0.000 0.901 89 Q HN 0.404 nan 8.270 nan 0.000 0.429 90 Q N 0.425 120.235 119.800 0.017 0.000 2.096 90 Q HA -0.203 4.136 4.340 -0.000 0.000 0.204 90 Q C 1.654 177.662 176.000 0.013 0.000 0.982 90 Q CA 1.685 57.494 55.803 0.011 0.000 0.850 90 Q CB -0.143 28.612 28.738 0.027 0.000 0.901 90 Q HN 0.534 nan 8.270 nan 0.000 0.422 91 H N -0.806 118.232 119.070 -0.053 0.000 2.299 91 H HA -0.107 4.449 4.556 -0.000 0.000 0.302 91 H C 1.966 177.273 175.328 -0.036 0.000 1.078 91 H CA 1.461 57.501 56.048 -0.013 0.000 1.323 91 H CB -0.061 29.698 29.762 -0.005 0.000 1.381 91 H HN 0.321 nan 8.280 nan 0.000 0.498 92 L N 1.201 122.462 121.223 0.063 0.000 2.127 92 L HA -0.057 4.283 4.340 -0.000 0.000 0.211 92 L C 2.418 179.256 176.870 -0.054 0.000 1.089 92 L CA 1.811 56.635 54.840 -0.027 0.000 0.757 92 L CB -0.857 41.171 42.059 -0.051 0.000 0.899 92 L HN 0.209 nan 8.230 nan 0.000 0.434 93 G N -1.378 107.395 108.800 -0.045 0.000 2.404 93 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 93 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 93 G C 1.369 176.216 174.900 -0.089 0.000 1.174 93 G CA 0.568 45.629 45.100 -0.065 0.000 0.780 93 G HN 0.449 nan 8.290 nan 0.000 0.537 94 Q N 0.091 119.827 119.800 -0.107 0.000 2.046 94 Q HA 0.044 4.384 4.340 -0.000 0.000 0.200 94 Q C 2.730 178.672 176.000 -0.097 0.000 0.975 94 Q CA 0.406 56.123 55.803 -0.143 0.000 0.836 94 Q CB -0.791 27.844 28.738 -0.172 0.000 0.896 94 Q HN 0.314 nan 8.270 nan 0.000 0.428 95 L N 1.427 122.604 121.223 -0.077 0.000 2.034 95 L HA -0.269 4.071 4.340 -0.000 0.000 0.217 95 L C 1.895 178.822 176.870 0.096 0.000 1.077 95 L CA 1.857 56.676 54.840 -0.036 0.000 0.769 95 L CB -1.168 40.771 42.059 -0.200 0.000 0.890 95 L HN 0.291 nan 8.230 nan 0.000 0.435 96 N N -0.509 118.181 118.700 -0.015 0.000 2.013 96 N HA -0.234 4.506 4.740 -0.000 0.000 0.195 96 N C 1.804 177.335 175.510 0.035 0.000 1.051 96 N CA 1.468 54.515 53.050 -0.005 0.000 0.851 96 N CB -0.451 38.006 38.487 -0.050 0.000 1.044 96 N HN 0.258 nan 8.380 nan 0.000 0.422 97 M N 0.011 119.587 119.600 -0.040 0.000 2.108 97 M HA -0.205 4.275 4.480 -0.000 0.000 0.257 97 M C 1.851 178.111 176.300 -0.067 0.000 1.071 97 M CA 1.503 56.751 55.300 -0.086 0.000 1.093 97 M CB -0.211 32.273 32.600 -0.192 0.000 1.345 97 M HN 0.202 nan 8.290 nan 0.000 0.403 98 L N 0.123 121.315 121.223 -0.053 0.000 2.012 98 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 98 L C 2.028 178.895 176.870 -0.005 0.000 1.073 98 L CA 2.165 56.956 54.840 -0.081 0.000 0.748 98 L CB -0.900 41.086 42.059 -0.120 0.000 0.891 98 L HN 0.362 nan 8.230 nan 0.000 0.431 99 H N -1.254 117.869 119.070 0.088 0.000 2.299 99 H HA -0.047 4.509 4.556 -0.000 0.000 0.302 99 H C 2.376 177.746 175.328 0.071 0.000 1.078 99 H CA 1.816 57.942 56.048 0.130 0.000 1.323 99 H CB -0.146 29.648 29.762 0.054 0.000 1.381 99 H HN 0.200 nan 8.280 nan 0.000 0.498 100 R N 0.567 121.158 120.500 0.152 0.000 2.120 100 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 100 R C 1.741 178.086 176.300 0.075 0.000 1.123 100 R CA 0.997 57.150 56.100 0.087 0.000 0.975 100 R CB 0.102 30.432 30.300 0.050 0.000 0.866 100 R HN 0.057 nan 8.270 nan 0.000 0.446 101 R N -0.471 120.066 120.500 0.062 0.000 2.235 101 R HA 0.100 4.440 4.340 -0.000 0.000 0.213 101 R C 1.892 178.252 176.300 0.101 0.000 1.059 101 R CA 0.927 57.072 56.100 0.074 0.000 0.997 101 R CB 0.014 30.335 30.300 0.035 0.000 0.884 101 R HN 0.069 nan 8.270 nan 0.000 0.462 102 S N -1.814 113.950 115.700 0.106 0.000 2.439 102 S HA 0.183 4.653 4.470 -0.000 0.000 0.224 102 S C 1.183 175.847 174.600 0.106 0.000 1.029 102 S CA 0.905 59.184 58.200 0.131 0.000 0.946 102 S CB 0.572 63.891 63.200 0.198 0.000 0.797 102 S HN 0.574 nan 8.310 nan 0.000 0.504 103 G N 0.546 109.401 108.800 0.091 0.000 2.184 103 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.206 103 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.206 103 G C -0.048 174.886 174.900 0.057 0.000 0.995 103 G CA -0.269 44.872 45.100 0.068 0.000 0.651 103 G HN 0.383 nan 8.290 nan 0.000 0.511 104 L N 2.180 123.446 121.223 0.072 0.000 2.379 104 L HA 0.527 4.866 4.340 -0.000 0.000 0.269 104 L C -1.325 175.588 176.870 0.071 0.000 1.084 104 L CA -2.305 52.567 54.840 0.054 0.000 0.802 104 L CB 0.941 43.023 42.059 0.038 0.000 1.175 104 L HN -0.040 nan 8.230 nan 0.000 0.448 105 P HA 0.130 nan 4.420 nan 0.000 0.269 105 P C -1.241 176.051 177.300 -0.013 0.000 1.215 105 P CA -0.346 62.758 63.100 0.006 0.000 0.780 105 P CB 0.643 32.333 31.700 -0.017 0.000 0.898 106 R N 2.673 123.145 120.500 -0.047 0.000 2.532 106 R HA 0.365 4.704 4.340 -0.000 0.000 0.272 106 R C -1.648 174.525 176.300 -0.212 0.000 1.032 106 R CA -1.700 54.317 56.100 -0.137 0.000 1.089 106 R CB -0.932 29.325 30.300 -0.072 0.000 1.098 106 R HN 0.233 nan 8.270 nan 0.000 0.526 107 P HA -0.170 nan 4.420 nan 0.000 0.215 107 P C 0.496 177.709 177.300 -0.144 0.000 1.157 107 P CA 1.472 64.420 63.100 -0.253 0.000 0.874 107 P CB 0.153 31.673 31.700 -0.301 0.000 0.790 108 S N -0.825 114.801 115.700 -0.124 0.000 2.584 108 S HA -0.108 4.362 4.470 -0.000 0.000 0.240 108 S C 1.000 175.562 174.600 -0.063 0.000 0.975 108 S CA 0.911 59.062 58.200 -0.082 0.000 0.949 108 S CB -0.918 62.239 63.200 -0.070 0.000 0.761 108 S HN 0.218 nan 8.310 nan 0.000 0.536 109 D N 1.070 121.429 120.400 -0.068 0.000 2.340 109 D HA 0.148 4.788 4.640 -0.000 0.000 0.220 109 D C -0.026 176.249 176.300 -0.042 0.000 1.039 109 D CA 0.298 54.269 54.000 -0.048 0.000 0.866 109 D CB 0.313 41.086 40.800 -0.045 0.000 0.913 109 D HN 0.161 nan 8.370 nan 0.000 0.523 110 S N 0.563 116.234 115.700 -0.047 0.000 2.472 110 S HA 0.194 4.663 4.470 -0.000 0.000 0.303 110 S C 1.131 175.714 174.600 -0.028 0.000 1.099 110 S CA -0.798 57.381 58.200 -0.035 0.000 1.077 110 S CB 1.798 64.977 63.200 -0.036 0.000 1.031 110 S HN 0.019 nan 8.310 nan 0.000 0.487 111 N N 2.572 121.260 118.700 -0.020 0.000 2.137 111 N HA -0.171 4.568 4.740 -0.000 0.000 0.190 111 N C 1.870 177.371 175.510 -0.015 0.000 1.017 111 N CA 1.411 54.451 53.050 -0.016 0.000 0.859 111 N CB -0.521 37.959 38.487 -0.011 0.000 1.002 111 N HN 0.716 nan 8.380 nan 0.000 0.428 112 A N 0.724 123.538 122.820 -0.010 0.000 1.865 112 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 112 A C 2.552 180.130 177.584 -0.009 0.000 1.191 112 A CA 1.801 53.836 52.037 -0.003 0.000 0.623 112 A CB -0.798 18.207 19.000 0.008 0.000 0.826 112 A HN 0.134 nan 8.150 nan 0.000 0.444 113 V N -0.636 119.265 119.914 -0.021 0.000 2.346 113 V HA -0.149 3.970 4.120 -0.000 0.000 0.244 113 V C 2.776 178.847 176.094 -0.039 0.000 1.037 113 V CA 1.986 64.266 62.300 -0.034 0.000 1.029 113 V CB -0.682 31.106 31.823 -0.058 0.000 0.663 113 V HN 0.710 nan 8.190 nan 0.000 0.454 114 S N 0.204 115.881 115.700 -0.039 0.000 2.368 114 S HA -0.244 4.226 4.470 -0.000 0.000 0.226 114 S C 1.963 176.544 174.600 -0.032 0.000 1.044 114 S CA 2.254 60.432 58.200 -0.036 0.000 1.062 114 S CB -0.374 62.807 63.200 -0.032 0.000 0.931 114 S HN 0.495 nan 8.310 nan 0.000 0.440 115 L N 0.668 121.875 121.223 -0.026 0.000 2.044 115 L HA 0.039 4.379 4.340 -0.000 0.000 0.205 115 L C 2.681 179.536 176.870 -0.025 0.000 1.075 115 L CA 1.149 55.975 54.840 -0.023 0.000 0.747 115 L CB -0.784 41.265 42.059 -0.016 0.000 0.903 115 L HN 0.317 nan 8.230 nan 0.000 0.435 116 V N 0.133 120.033 119.914 -0.024 0.000 2.380 116 V HA -0.357 3.763 4.120 -0.000 0.000 0.251 116 V C 2.572 178.642 176.094 -0.041 0.000 1.063 116 V CA 2.147 64.431 62.300 -0.027 0.000 1.055 116 V CB -0.102 31.709 31.823 -0.021 0.000 0.657 116 V HN 0.443 nan 8.190 nan 0.000 0.455 117 M N 0.453 120.025 119.600 -0.046 0.000 2.080 117 M HA -0.165 4.314 4.480 -0.000 0.000 0.260 117 M C 2.156 178.426 176.300 -0.051 0.000 1.068 117 M CA 1.996 57.262 55.300 -0.056 0.000 1.109 117 M CB -0.732 31.835 32.600 -0.056 0.000 1.342 117 M HN 0.308 nan 8.290 nan 0.000 0.405 118 R N -0.972 119.503 120.500 -0.042 0.000 2.073 118 R HA -0.153 4.186 4.340 -0.000 0.000 0.234 118 R C 2.408 178.686 176.300 -0.038 0.000 1.134 118 R CA 1.843 57.920 56.100 -0.038 0.000 0.952 118 R CB -0.723 29.558 30.300 -0.032 0.000 0.850 118 R HN 0.446 nan 8.270 nan 0.000 0.433 119 R N 1.384 121.863 120.500 -0.034 0.000 2.119 119 R HA -0.180 4.160 4.340 -0.000 0.000 0.246 119 R C 2.116 178.393 176.300 -0.039 0.000 1.146 119 R CA 1.797 57.878 56.100 -0.032 0.000 0.962 119 R CB -0.371 29.913 30.300 -0.026 0.000 0.863 119 R HN 0.225 nan 8.270 nan 0.000 0.442 120 I N 0.311 120.851 120.570 -0.049 0.000 2.252 120 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 120 I C 2.853 178.934 176.117 -0.060 0.000 1.102 120 I CA 0.976 62.239 61.300 -0.061 0.000 1.385 120 I CB -0.474 37.477 38.000 -0.081 0.000 1.064 120 I HN 0.248 nan 8.210 nan 0.000 0.414 121 R N 1.428 121.894 120.500 -0.056 0.000 2.081 121 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 121 R C 2.211 178.484 176.300 -0.046 0.000 1.131 121 R CA 1.446 57.514 56.100 -0.053 0.000 0.960 121 R CB -0.117 30.153 30.300 -0.050 0.000 0.856 121 R HN 0.222 nan 8.270 nan 0.000 0.436 122 K N 1.022 121.397 120.400 -0.040 0.000 1.985 122 K HA -0.128 4.192 4.320 -0.000 0.000 0.210 122 K C 2.031 178.611 176.600 -0.034 0.000 1.047 122 K CA 1.508 57.775 56.287 -0.034 0.000 0.932 122 K CB -0.325 32.157 32.500 -0.030 0.000 0.716 122 K HN 0.343 nan 8.250 nan 0.000 0.439 123 E N 0.791 120.970 120.200 -0.035 0.000 2.007 123 E HA -0.225 4.125 4.350 -0.000 0.000 0.203 123 E C 1.845 178.423 176.600 -0.037 0.000 1.020 123 E CA 1.659 58.039 56.400 -0.034 0.000 0.845 123 E CB -0.332 29.347 29.700 -0.035 0.000 0.779 123 E HN 0.257 nan 8.360 nan 0.000 0.466 124 N N 0.335 119.008 118.700 -0.045 0.000 2.184 124 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 124 N C 1.748 177.233 175.510 -0.041 0.000 1.011 124 N CA 0.902 53.924 53.050 -0.047 0.000 0.867 124 N CB -0.391 38.060 38.487 -0.059 0.000 0.993 124 N HN -0.012 nan 8.380 nan 0.000 0.433 125 V N 1.077 120.967 119.914 -0.040 0.000 2.307 125 V HA -0.187 3.932 4.120 -0.000 0.000 0.245 125 V C 1.612 177.688 176.094 -0.030 0.000 1.045 125 V CA 1.654 63.932 62.300 -0.036 0.000 1.024 125 V CB -0.401 31.401 31.823 -0.036 0.000 0.651 125 V HN 0.299 nan 8.190 nan 0.000 0.449 126 D N 0.715 121.098 120.400 -0.028 0.000 2.117 126 D HA -0.103 4.537 4.640 -0.000 0.000 0.198 126 D C 2.072 178.358 176.300 -0.023 0.000 0.982 126 D CA 1.542 55.528 54.000 -0.024 0.000 0.828 126 D CB -0.273 40.514 40.800 -0.022 0.000 0.967 126 D HN 0.444 nan 8.370 nan 0.000 0.464 127 A N 0.257 123.062 122.820 -0.026 0.000 2.272 127 A HA 0.198 4.518 4.320 -0.000 0.000 0.213 127 A C 1.580 179.150 177.584 -0.023 0.000 1.183 127 A CA 1.335 53.358 52.037 -0.024 0.000 0.719 127 A CB -0.656 18.326 19.000 -0.028 0.000 0.771 127 A HN 0.321 nan 8.150 nan 0.000 0.484 128 G N -1.114 107.672 108.800 -0.024 0.000 2.203 128 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.231 128 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.231 128 G C -0.263 174.623 174.900 -0.024 0.000 1.058 128 G CA 0.240 45.327 45.100 -0.022 0.000 0.781 128 G HN 0.752 nan 8.290 nan 0.000 0.496 129 E N 0.254 120.437 120.200 -0.028 0.000 2.171 129 E HA 0.680 5.030 4.350 -0.000 0.000 0.271 129 E C 0.483 177.064 176.600 -0.031 0.000 0.916 129 E CA -1.057 55.324 56.400 -0.030 0.000 0.774 129 E CB 0.934 30.611 29.700 -0.038 0.000 1.128 129 E HN 0.621 nan 8.360 nan 0.000 0.403 130 R N 1.667 122.150 120.500 -0.028 0.000 2.774 130 R HA 0.711 5.051 4.340 -0.000 0.000 0.272 130 R C -1.095 175.189 176.300 -0.026 0.000 1.000 130 R CA -1.001 55.080 56.100 -0.031 0.000 0.906 130 R CB 1.203 31.486 30.300 -0.029 0.000 1.227 130 R HN 0.361 nan 8.270 nan 0.000 0.468 131 A N 2.171 124.970 122.820 -0.035 0.000 2.425 131 A HA 0.308 4.628 4.320 -0.000 0.000 0.249 131 A C -0.290 177.284 177.584 -0.017 0.000 1.084 131 A CA -0.337 51.683 52.037 -0.028 0.000 0.781 131 A CB 0.346 19.315 19.000 -0.052 0.000 1.019 131 A HN 0.713 nan 8.150 nan 0.000 0.490 132 K N 0.245 120.665 120.400 0.033 0.000 2.240 132 K HA 0.572 4.892 4.320 -0.000 0.000 0.237 132 K C -0.276 176.277 176.600 -0.078 0.000 1.027 132 K CA -0.586 55.731 56.287 0.051 0.000 0.937 132 K CB 0.880 33.527 32.500 0.245 0.000 1.171 132 K HN 0.884 nan 8.250 nan 0.000 0.479 133 Q N -0.839 118.757 119.800 -0.339 0.000 2.435 133 Q HA 0.547 4.886 4.340 -0.000 0.000 0.282 133 Q C -1.500 173.866 176.000 -1.057 0.000 1.020 133 Q CA -1.079 54.376 55.803 -0.581 0.000 0.820 133 Q CB 1.561 30.137 28.738 -0.270 0.000 1.436 133 Q HN 0.634 nan 8.270 nan 0.000 0.395 134 A N 2.309 124.496 122.820 -1.055 0.000 2.586 134 A HA 0.118 4.438 4.320 -0.000 0.000 0.231 134 A C 0.047 177.466 177.584 -0.276 0.000 1.055 134 A CA -0.233 51.382 52.037 -0.704 0.000 0.756 134 A CB 0.062 18.955 19.000 -0.178 0.000 0.988 134 A HN 0.668 nan 8.150 nan 0.000 0.509 135 L N 2.249 123.429 121.223 -0.072 0.000 2.477 135 L HA 0.312 4.652 4.340 -0.000 0.000 0.272 135 L C 1.028 178.022 176.870 0.206 0.000 1.157 135 L CA 0.699 55.585 54.840 0.077 0.000 0.889 135 L CB -0.361 41.751 42.059 0.088 0.000 1.158 135 L HN 0.892 nan 8.230 nan 0.000 0.473 136 A N 5.845 128.771 122.820 0.176 0.000 2.531 136 A HA 0.068 4.388 4.320 -0.000 0.000 0.236 136 A C -0.511 177.245 177.584 0.286 0.000 1.062 136 A CA 0.054 52.202 52.037 0.185 0.000 0.760 136 A CB -0.262 18.819 19.000 0.134 0.000 0.995 136 A HN 0.628 nan 8.150 nan 0.000 0.501 137 F N 2.128 122.029 119.950 -0.081 0.000 2.434 137 F HA 0.423 4.950 4.527 -0.000 0.000 0.367 137 F C 0.112 175.853 175.800 -0.097 0.000 1.093 137 F CA -0.332 57.467 58.000 -0.335 0.000 1.085 137 F CB 0.830 39.453 39.000 -0.629 0.000 1.322 137 F HN 0.766 nan 8.300 nan 0.000 0.452 138 E N 2.500 122.525 120.200 -0.292 0.000 2.284 138 E HA 0.317 4.667 4.350 -0.000 0.000 0.255 138 E C 0.697 177.022 176.600 -0.458 0.000 1.052 138 E CA -0.898 55.401 56.400 -0.168 0.000 0.904 138 E CB 0.893 30.580 29.700 -0.022 0.000 1.217 138 E HN 0.449 nan 8.360 nan 0.000 0.438 139 R N 0.430 120.757 120.500 -0.289 0.000 2.113 139 R HA -0.191 4.149 4.340 -0.000 0.000 0.244 139 R C 1.851 178.027 176.300 -0.207 0.000 1.142 139 R CA 2.583 58.502 56.100 -0.301 0.000 0.953 139 R CB -1.198 29.081 30.300 -0.034 0.000 0.860 139 R HN 0.627 nan 8.270 nan 0.000 0.438 140 T N 1.148 115.618 114.554 -0.140 0.000 2.565 140 T HA -0.193 4.156 4.350 -0.000 0.000 0.265 140 T C 1.220 175.841 174.700 -0.131 0.000 1.082 140 T CA 2.032 64.080 62.100 -0.087 0.000 1.173 140 T CB -0.502 68.347 68.868 -0.031 0.000 0.864 140 T HN 0.446 nan 8.240 nan 0.000 0.425 141 D N -0.078 120.174 120.400 -0.248 0.000 2.178 141 D HA -0.072 4.568 4.640 -0.000 0.000 0.201 141 D C 1.875 177.904 176.300 -0.452 0.000 0.980 141 D CA 0.812 54.615 54.000 -0.328 0.000 0.842 141 D CB -0.276 40.145 40.800 -0.632 0.000 0.948 141 D HN 0.317 nan 8.370 nan 0.000 0.472 142 F N 2.639 122.131 119.950 -0.762 0.000 2.060 142 F HA -0.161 4.366 4.527 -0.000 0.000 0.295 142 F C 1.913 177.605 175.800 -0.180 0.000 1.120 142 F CA 1.295 59.039 58.000 -0.428 0.000 1.205 142 F CB -0.374 38.312 39.000 -0.524 0.000 0.986 142 F HN -0.232 nan 8.300 nan 0.000 0.470 143 D N 0.068 120.325 120.400 -0.239 0.000 2.172 143 D HA -0.275 4.365 4.640 -0.000 0.000 0.196 143 D C 2.169 178.355 176.300 -0.191 0.000 0.999 143 D CA 1.640 55.498 54.000 -0.238 0.000 0.856 143 D CB -0.511 40.228 40.800 -0.101 0.000 0.934 143 D HN 0.524 nan 8.370 nan 0.000 0.453 144 Q N 0.482 120.212 119.800 -0.116 0.000 1.969 144 Q HA -0.108 4.232 4.340 -0.000 0.000 0.198 144 Q C 2.226 178.208 176.000 -0.030 0.000 0.978 144 Q CA 1.086 56.865 55.803 -0.040 0.000 0.830 144 Q CB 0.044 28.803 28.738 0.035 0.000 0.896 144 Q HN 0.050 nan 8.270 nan 0.000 0.431 145 V N 1.507 121.427 119.914 0.009 0.000 2.688 145 V HA -0.273 3.847 4.120 -0.000 0.000 0.256 145 V C 2.415 178.474 176.094 -0.060 0.000 1.084 145 V CA 2.136 64.476 62.300 0.067 0.000 1.103 145 V CB -0.802 31.153 31.823 0.220 0.000 0.688 145 V HN 0.376 nan 8.190 nan 0.000 0.480 146 R N 1.261 121.620 120.500 -0.236 0.000 2.051 146 R HA -0.113 4.226 4.340 -0.000 0.000 0.225 146 R C 2.587 178.800 176.300 -0.146 0.000 1.155 146 R CA 1.661 57.589 56.100 -0.287 0.000 0.945 146 R CB -0.614 29.348 30.300 -0.563 0.000 0.840 146 R HN 0.548 nan 8.270 nan 0.000 0.432 147 S N 0.552 116.173 115.700 -0.132 0.000 2.493 147 S HA -0.160 4.310 4.470 -0.000 0.000 0.243 147 S C 1.883 176.460 174.600 -0.037 0.000 0.991 147 S CA 1.197 59.354 58.200 -0.072 0.000 0.957 147 S CB -0.385 62.779 63.200 -0.062 0.000 0.756 147 S HN 0.484 nan 8.310 nan 0.000 0.521 148 L N -0.815 120.392 121.223 -0.028 0.000 2.249 148 L HA 0.327 4.667 4.340 -0.000 0.000 0.207 148 L C 2.198 179.074 176.870 0.009 0.000 1.090 148 L CA 0.827 55.668 54.840 0.001 0.000 0.802 148 L CB -0.027 42.048 42.059 0.026 0.000 0.947 148 L HN 0.356 nan 8.230 nan 0.000 0.453 149 M N -1.802 117.800 119.600 0.004 0.000 2.331 149 M HA 0.011 4.491 4.480 -0.000 0.000 0.266 149 M C 1.560 177.866 176.300 0.011 0.000 1.055 149 M CA 0.127 55.437 55.300 0.017 0.000 1.048 149 M CB 0.464 33.082 32.600 0.029 0.000 1.460 149 M HN 0.114 nan 8.290 nan 0.000 0.519 150 E N 1.731 121.924 120.200 -0.011 0.000 2.169 150 E HA -0.256 4.094 4.350 -0.000 0.000 0.202 150 E C 1.297 177.904 176.600 0.010 0.000 1.016 150 E CA 1.496 57.890 56.400 -0.011 0.000 0.817 150 E CB 0.161 29.841 29.700 -0.032 0.000 0.736 150 E HN 0.477 nan 8.360 nan 0.000 0.462 151 N N 0.036 118.743 118.700 0.012 0.000 2.325 151 N HA -0.028 4.712 4.740 -0.000 0.000 0.182 151 N C 0.409 175.935 175.510 0.026 0.000 1.088 151 N CA 0.147 53.208 53.050 0.018 0.000 0.879 151 N CB 0.330 38.824 38.487 0.012 0.000 0.983 151 N HN -0.017 nan 8.380 nan 0.000 0.471 152 S N 0.620 116.339 115.700 0.031 0.000 2.560 152 S HA -0.069 4.401 4.470 -0.000 0.000 0.276 152 S C 0.460 175.088 174.600 0.047 0.000 1.350 152 S CA 0.364 58.587 58.200 0.038 0.000 1.024 152 S CB 0.567 63.793 63.200 0.044 0.000 0.864 152 S HN 0.117 nan 8.310 nan 0.000 0.536 153 D N 1.666 122.094 120.400 0.048 0.000 2.563 153 D HA 0.197 4.837 4.640 -0.000 0.000 0.237 153 D C -0.226 176.112 176.300 0.062 0.000 1.282 153 D CA -0.076 53.956 54.000 0.053 0.000 0.816 153 D CB 0.429 41.252 40.800 0.039 0.000 1.066 153 D HN 0.479 nan 8.370 nan 0.000 0.501 154 R N -0.031 120.510 120.500 0.068 0.000 2.410 154 R HA 0.255 4.595 4.340 -0.000 0.000 0.288 154 R C 1.069 177.437 176.300 0.113 0.000 1.051 154 R CA -0.500 55.647 56.100 0.077 0.000 1.021 154 R CB 1.573 31.912 30.300 0.064 0.000 1.032 154 R HN -0.031 nan 8.270 nan 0.000 0.481 155 C N 1.523 120.903 119.300 0.134 0.000 2.432 155 C HA -0.141 4.319 4.460 -0.000 0.000 0.277 155 C C 2.724 177.847 174.990 0.222 0.000 1.249 155 C CA 1.011 60.163 59.018 0.223 0.000 1.725 155 C CB -0.609 27.263 27.740 0.219 0.000 2.028 155 C HN 0.851 nan 8.230 nan 0.000 0.477 156 Q N 0.339 120.218 119.800 0.132 0.000 2.045 156 Q HA -0.234 4.106 4.340 -0.000 0.000 0.206 156 Q C 1.771 177.794 176.000 0.039 0.000 0.991 156 Q CA 2.155 57.999 55.803 0.068 0.000 0.851 156 Q CB -0.245 28.520 28.738 0.045 0.000 0.911 156 Q HN 0.630 nan 8.270 nan 0.000 0.418 157 D N 0.315 120.750 120.400 0.059 0.000 2.084 157 D HA -0.162 4.477 4.640 -0.000 0.000 0.194 157 D C 2.044 178.383 176.300 0.064 0.000 0.990 157 D CA 1.282 55.313 54.000 0.051 0.000 0.826 157 D CB -0.356 40.477 40.800 0.056 0.000 0.971 157 D HN 0.354 nan 8.370 nan 0.000 0.453 158 I N 0.896 121.536 120.570 0.117 0.000 2.185 158 I HA -0.310 3.860 4.170 -0.000 0.000 0.246 158 I C 2.705 178.919 176.117 0.162 0.000 1.088 158 I CA 1.108 62.511 61.300 0.171 0.000 1.347 158 I CB -0.273 37.879 38.000 0.253 0.000 1.041 158 I HN -0.005 nan 8.210 nan 0.000 0.415 159 R N 1.357 121.894 120.500 0.062 0.000 2.096 159 R HA -0.210 4.129 4.340 -0.000 0.000 0.229 159 R C 2.128 178.302 176.300 -0.210 0.000 1.134 159 R CA 2.392 58.237 56.100 -0.424 0.000 0.917 159 R CB -0.356 29.420 30.300 -0.875 0.000 0.832 159 R HN 0.290 nan 8.270 nan 0.000 0.430 160 N N 0.966 119.570 118.700 -0.160 0.000 2.182 160 N HA -0.221 4.519 4.740 -0.000 0.000 0.192 160 N C 1.515 177.018 175.510 -0.013 0.000 1.007 160 N CA 1.161 54.152 53.050 -0.099 0.000 0.873 160 N CB -0.372 38.064 38.487 -0.085 0.000 0.998 160 N HN 0.225 nan 8.380 nan 0.000 0.436 161 L N 0.089 121.327 121.223 0.026 0.000 2.156 161 L HA 0.101 4.441 4.340 -0.000 0.000 0.208 161 L C 1.930 178.870 176.870 0.118 0.000 1.095 161 L CA 1.212 56.095 54.840 0.071 0.000 0.770 161 L CB -0.681 41.419 42.059 0.068 0.000 0.914 161 L HN 0.150 nan 8.230 nan 0.000 0.439 162 A N -1.136 121.760 122.820 0.127 0.000 1.898 162 A HA -0.171 4.149 4.320 -0.000 0.000 0.214 162 A C 2.197 179.860 177.584 0.132 0.000 1.183 162 A CA 1.235 53.390 52.037 0.197 0.000 0.622 162 A CB -1.037 18.132 19.000 0.282 0.000 0.824 162 A HN 0.489 nan 8.150 nan 0.000 0.444 163 F N 0.937 120.796 119.950 -0.152 0.000 2.126 163 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 163 F C 1.761 177.309 175.800 -0.421 0.000 1.096 163 F CA 1.782 59.435 58.000 -0.579 0.000 1.255 163 F CB -0.297 38.174 39.000 -0.882 0.000 0.997 163 F HN 0.139 nan 8.300 nan 0.000 0.479 164 L N -0.319 120.617 121.223 -0.479 0.000 2.156 164 L HA -0.045 4.294 4.340 -0.000 0.000 0.208 164 L C 2.804 179.495 176.870 -0.299 0.000 1.095 164 L CA 1.059 55.573 54.840 -0.543 0.000 0.770 164 L CB -1.478 40.444 42.059 -0.229 0.000 0.914 164 L HN 0.325 nan 8.230 nan 0.000 0.439 165 G N 0.424 109.199 108.800 -0.042 0.000 2.433 165 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 165 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 165 G C 1.598 176.382 174.900 -0.194 0.000 1.186 165 G CA 0.630 45.688 45.100 -0.069 0.000 0.779 165 G HN 0.225 nan 8.290 nan 0.000 0.543 166 I N 1.427 121.894 120.570 -0.173 0.000 2.179 166 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 166 I C 3.349 179.277 176.117 -0.314 0.000 1.088 166 I CA 0.998 62.190 61.300 -0.179 0.000 1.357 166 I CB -0.272 37.686 38.000 -0.070 0.000 1.051 166 I HN 0.254 nan 8.210 nan 0.000 0.409 167 A N 0.174 122.667 122.820 -0.545 0.000 1.903 167 A HA -0.329 3.991 4.320 -0.000 0.000 0.219 167 A C 2.293 179.695 177.584 -0.304 0.000 1.191 167 A CA 2.248 53.966 52.037 -0.532 0.000 0.638 167 A CB -1.145 17.353 19.000 -0.837 0.000 0.823 167 A HN 0.575 nan 8.150 nan 0.000 0.451 168 Y N 0.290 120.348 120.300 -0.402 0.000 2.206 168 Y HA -0.088 4.462 4.550 -0.000 0.000 0.292 168 Y C 2.244 177.966 175.900 -0.296 0.000 1.123 168 Y CA 1.673 59.585 58.100 -0.314 0.000 1.142 168 Y CB -0.535 37.693 38.460 -0.387 0.000 1.006 168 Y HN 0.486 nan 8.280 nan 0.000 0.518 169 N N -1.048 117.454 118.700 -0.330 0.000 2.084 169 N HA -0.198 4.542 4.740 -0.000 0.000 0.190 169 N C 1.611 176.931 175.510 -0.317 0.000 1.030 169 N CA 1.996 54.856 53.050 -0.317 0.000 0.849 169 N CB -0.159 38.232 38.487 -0.160 0.000 1.012 169 N HN 0.510 nan 8.380 nan 0.000 0.423 170 T N -1.936 112.455 114.554 -0.272 0.000 3.067 170 T HA 0.121 4.471 4.350 -0.000 0.000 0.257 170 T C 1.206 175.722 174.700 -0.308 0.000 1.105 170 T CA 0.321 62.270 62.100 -0.251 0.000 1.104 170 T CB 0.061 68.815 68.868 -0.190 0.000 0.925 170 T HN 0.237 nan 8.240 nan 0.000 0.498 171 L N -1.026 119.988 121.223 -0.348 0.000 4.988 171 L HA -0.146 4.193 4.340 -0.000 0.000 0.439 171 L C 0.451 177.112 176.870 -0.348 0.000 1.080 171 L CA 0.464 55.078 54.840 -0.377 0.000 1.018 171 L CB -2.029 39.758 42.059 -0.453 0.000 1.945 171 L HN 0.426 nan 8.230 nan 0.000 0.782 172 L N 0.506 121.564 121.223 -0.276 0.000 2.514 172 L HA 0.034 4.374 4.340 -0.000 0.000 0.280 172 L C 1.341 178.102 176.870 -0.182 0.000 1.223 172 L CA 0.226 54.939 54.840 -0.212 0.000 0.864 172 L CB 0.183 42.154 42.059 -0.147 0.000 1.118 172 L HN 0.137 nan 8.230 nan 0.000 0.494 173 R N 2.815 123.235 120.500 -0.133 0.000 2.679 173 R HA 0.094 4.433 4.340 -0.000 0.000 0.269 173 R C 1.470 177.784 176.300 0.024 0.000 1.076 173 R CA -0.308 55.755 56.100 -0.061 0.000 1.160 173 R CB 0.488 30.802 30.300 0.023 0.000 1.054 173 R HN 0.655 nan 8.270 nan 0.000 0.507 174 I N -0.587 120.044 120.570 0.102 0.000 2.208 174 I HA -0.238 3.931 4.170 -0.000 0.000 0.245 174 I C 2.093 178.267 176.117 0.094 0.000 1.097 174 I CA 1.786 63.176 61.300 0.149 0.000 1.363 174 I CB -0.679 37.433 38.000 0.186 0.000 1.051 174 I HN 0.633 nan 8.210 nan 0.000 0.413 175 A N 1.446 124.315 122.820 0.081 0.000 1.883 175 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 175 A C 2.216 179.833 177.584 0.055 0.000 1.186 175 A CA 2.314 54.392 52.037 0.069 0.000 0.624 175 A CB -0.874 18.181 19.000 0.092 0.000 0.822 175 A HN 0.600 nan 8.150 nan 0.000 0.444 176 E N -0.343 119.885 120.200 0.048 0.000 2.085 176 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 176 E C 1.847 178.480 176.600 0.055 0.000 0.994 176 E CA 1.433 57.854 56.400 0.035 0.000 0.801 176 E CB -0.297 29.401 29.700 -0.003 0.000 0.743 176 E HN 0.729 nan 8.360 nan 0.000 0.453 177 I N 0.704 121.316 120.570 0.069 0.000 2.252 177 I HA -0.238 3.931 4.170 -0.000 0.000 0.245 177 I C 2.436 178.653 176.117 0.166 0.000 1.102 177 I CA 0.797 62.173 61.300 0.127 0.000 1.385 177 I CB -0.327 37.752 38.000 0.133 0.000 1.064 177 I HN 0.100 nan 8.210 nan 0.000 0.414 178 A N 0.777 123.644 122.820 0.080 0.000 2.032 178 A HA -0.202 4.118 4.320 -0.000 0.000 0.221 178 A C 2.337 179.855 177.584 -0.109 0.000 1.165 178 A CA 1.537 53.569 52.037 -0.008 0.000 0.645 178 A CB -0.550 18.409 19.000 -0.068 0.000 0.807 178 A HN 0.370 nan 8.150 nan 0.000 0.453 179 R N -0.876 119.621 120.500 -0.006 0.000 2.276 179 R HA 0.235 4.575 4.340 -0.000 0.000 0.196 179 R C -0.152 176.329 176.300 0.303 0.000 0.961 179 R CA -0.170 55.974 56.100 0.073 0.000 1.024 179 R CB -0.142 30.225 30.300 0.112 0.000 0.940 179 R HN 0.481 nan 8.270 nan 0.000 0.480 180 I N 2.509 123.235 120.570 0.260 0.000 2.741 180 I HA -0.111 4.059 4.170 -0.000 0.000 0.288 180 I C 0.352 176.667 176.117 0.330 0.000 1.192 180 I CA 0.864 62.320 61.300 0.260 0.000 1.426 180 I CB 0.203 38.340 38.000 0.230 0.000 1.367 180 I HN -0.028 nan 8.210 nan 0.000 0.563 181 R N 4.390 125.019 120.500 0.215 0.000 2.664 181 R HA 0.339 4.679 4.340 -0.000 0.000 0.286 181 R C 0.915 177.245 176.300 0.050 0.000 0.967 181 R CA -0.883 55.277 56.100 0.101 0.000 0.933 181 R CB 1.904 32.192 30.300 -0.020 0.000 1.146 181 R HN 0.392 nan 8.270 nan 0.000 0.468 182 V N 2.641 122.560 119.914 0.008 0.000 2.439 182 V HA -0.343 3.777 4.120 -0.000 0.000 0.253 182 V C 2.171 178.261 176.094 -0.007 0.000 1.074 182 V CA 2.273 64.567 62.300 -0.009 0.000 1.076 182 V CB -0.749 31.050 31.823 -0.040 0.000 0.664 182 V HN 0.780 nan 8.190 nan 0.000 0.461 183 K N -0.253 120.140 120.400 -0.013 0.000 2.439 183 K HA -0.114 4.206 4.320 -0.000 0.000 0.197 183 K C 1.028 177.633 176.600 0.010 0.000 1.041 183 K CA 1.445 57.724 56.287 -0.012 0.000 0.970 183 K CB -0.192 32.291 32.500 -0.028 0.000 0.773 183 K HN 0.377 nan 8.250 nan 0.000 0.479 184 D N 1.154 121.581 120.400 0.044 0.000 2.355 184 D HA 0.103 4.743 4.640 -0.000 0.000 0.218 184 D C 0.486 176.836 176.300 0.084 0.000 1.004 184 D CA 0.375 54.429 54.000 0.090 0.000 0.880 184 D CB 0.216 41.102 40.800 0.142 0.000 0.911 184 D HN 0.291 nan 8.370 nan 0.000 0.528 185 I N 1.244 121.843 120.570 0.049 0.000 2.353 185 I HA 0.119 4.288 4.170 -0.000 0.000 0.293 185 I C 0.688 176.820 176.117 0.024 0.000 0.992 185 I CA -0.230 61.094 61.300 0.040 0.000 1.268 185 I CB 1.327 39.344 38.000 0.028 0.000 1.387 185 I HN -0.140 nan 8.210 nan 0.000 0.478 186 S N 6.386 122.101 115.700 0.026 0.000 2.903 186 S HA 0.725 5.195 4.470 -0.000 0.000 0.314 186 S C -0.589 174.021 174.600 0.015 0.000 1.177 186 S CA -1.095 57.114 58.200 0.015 0.000 0.859 186 S CB 2.432 65.640 63.200 0.014 0.000 1.265 186 S HN 0.575 nan 8.310 nan 0.000 0.584 187 R N -0.020 120.486 120.500 0.011 0.000 2.808 187 R HA 0.661 5.000 4.340 -0.000 0.000 0.272 187 R C -0.652 175.653 176.300 0.009 0.000 0.995 187 R CA -0.571 55.535 56.100 0.010 0.000 0.917 187 R CB 2.167 32.471 30.300 0.008 0.000 1.217 187 R HN 0.939 nan 8.270 nan 0.000 0.471 188 T N -2.448 112.111 114.554 0.009 0.000 2.824 188 T HA 0.136 4.486 4.350 -0.000 0.000 0.277 188 T C 0.667 175.370 174.700 0.006 0.000 0.975 188 T CA -0.749 61.355 62.100 0.007 0.000 0.966 188 T CB 0.782 69.654 68.868 0.006 0.000 1.054 188 T HN 0.394 nan 8.240 nan 0.000 0.533 189 D N 0.713 121.116 120.400 0.004 0.000 2.264 189 D HA -0.007 4.633 4.640 -0.000 0.000 0.208 189 D C 2.021 178.324 176.300 0.005 0.000 0.966 189 D CA 1.118 55.120 54.000 0.004 0.000 0.864 189 D CB -0.413 40.389 40.800 0.003 0.000 0.933 189 D HN 0.838 nan 8.370 nan 0.000 0.499 190 G N -0.681 108.123 108.800 0.006 0.000 2.985 190 G HA2 0.249 4.209 3.960 -0.000 0.000 0.209 190 G HA3 0.249 4.209 3.960 -0.000 0.000 0.209 190 G C 1.225 176.131 174.900 0.010 0.000 1.165 190 G CA 0.579 45.684 45.100 0.007 0.000 0.776 190 G HN 0.409 nan 8.290 nan 0.000 0.541 191 G N -0.342 108.464 108.800 0.010 0.000 2.259 191 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 191 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 191 G C 0.582 175.491 174.900 0.015 0.000 1.001 191 G CA -0.180 44.927 45.100 0.012 0.000 0.627 191 G HN 0.548 nan 8.290 nan 0.000 0.501 192 R N 0.424 120.933 120.500 0.015 0.000 2.570 192 R HA 0.489 4.829 4.340 -0.000 0.000 0.277 192 R C 0.959 177.268 176.300 0.016 0.000 1.039 192 R CA 0.040 56.150 56.100 0.017 0.000 1.065 192 R CB 0.386 30.694 30.300 0.013 0.000 0.964 192 R HN 0.436 nan 8.270 nan 0.000 0.428 193 M N 2.639 122.252 119.600 0.021 0.000 2.198 193 M HA 0.257 4.737 4.480 -0.000 0.000 0.315 193 M C -0.871 175.439 176.300 0.018 0.000 1.134 193 M CA 0.455 55.768 55.300 0.022 0.000 1.171 193 M CB 0.595 33.214 32.600 0.031 0.000 1.413 193 M HN 0.407 nan 8.290 nan 0.000 0.467 194 L N 3.983 125.219 121.223 0.022 0.000 2.470 194 L HA 0.512 4.851 4.340 -0.000 0.000 0.268 194 L C -1.401 175.490 176.870 0.036 0.000 0.964 194 L CA -0.478 54.376 54.840 0.022 0.000 0.839 194 L CB 1.904 43.978 42.059 0.025 0.000 1.276 194 L HN 0.646 nan 8.230 nan 0.000 0.403 195 I N 2.436 123.023 120.570 0.029 0.000 2.377 195 I HA 0.323 4.493 4.170 -0.000 0.000 0.293 195 I C -0.139 176.005 176.117 0.045 0.000 0.987 195 I CA -0.622 60.706 61.300 0.046 0.000 1.185 195 I CB 1.542 39.562 38.000 0.034 0.000 1.341 195 I HN 0.551 nan 8.210 nan 0.000 0.455 196 H N 7.309 126.387 119.070 0.012 0.000 2.562 196 H HA 0.408 4.964 4.556 -0.000 0.000 0.314 196 H C -1.211 174.127 175.328 0.017 0.000 1.079 196 H CA -0.448 55.605 56.048 0.008 0.000 1.349 196 H CB 1.185 30.952 29.762 0.008 0.000 1.432 196 H HN 0.334 nan 8.280 nan 0.000 0.479 197 I N 4.910 125.104 120.570 -0.626 0.000 2.406 197 I HA 0.156 4.326 4.170 -0.000 0.000 0.290 197 I C 1.276 177.119 176.117 -0.456 0.000 0.999 197 I CA -0.364 60.722 61.300 -0.358 0.000 1.124 197 I CB 1.155 39.035 38.000 -0.200 0.000 1.289 197 I HN 0.798 nan 8.210 nan 0.000 0.441 198 G N 6.229 114.935 108.800 -0.156 0.000 2.615 198 G HA2 0.017 3.977 3.960 -0.000 0.000 0.213 198 G HA3 0.017 3.977 3.960 -0.000 0.000 0.213 198 G C 0.666 175.561 174.900 -0.009 0.000 1.215 198 G CA -0.001 45.091 45.100 -0.013 0.000 0.843 198 G HN 0.499 nan 8.290 nan 0.000 0.571 199 R N 0.897 121.405 120.500 0.014 0.000 2.338 199 R HA 0.529 4.869 4.340 -0.000 0.000 0.317 199 R C -0.057 176.250 176.300 0.013 0.000 0.968 199 R CA 0.027 56.140 56.100 0.021 0.000 0.849 199 R CB 1.265 31.591 30.300 0.043 0.000 1.128 199 R HN 0.401 nan 8.270 nan 0.000 0.448 200 T N -0.326 114.233 114.554 0.008 0.000 2.718 200 T HA 0.242 4.592 4.350 -0.000 0.000 0.267 200 T C 0.911 175.632 174.700 0.036 0.000 0.957 200 T CA -0.768 61.335 62.100 0.005 0.000 1.025 200 T CB 1.145 69.993 68.868 -0.033 0.000 1.355 200 T HN 0.606 nan 8.240 nan 0.000 0.572 201 K N -0.127 120.298 120.400 0.043 0.000 2.148 201 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 201 K C 1.474 178.115 176.600 0.069 0.000 1.050 201 K CA 1.725 58.055 56.287 0.072 0.000 0.942 201 K CB -0.410 32.145 32.500 0.091 0.000 0.724 201 K HN 0.787 nan 8.250 nan 0.000 0.446 202 T N -1.474 113.111 114.554 0.051 0.000 3.040 202 T HA 0.241 4.591 4.350 -0.000 0.000 0.266 202 T C -0.100 174.622 174.700 0.037 0.000 1.005 202 T CA -0.628 61.504 62.100 0.052 0.000 0.906 202 T CB 0.352 69.257 68.868 0.062 0.000 1.082 202 T HN 0.059 nan 8.240 nan 0.000 0.531 203 L N 0.875 122.112 121.223 0.024 0.000 2.431 203 L HA 0.833 5.173 4.340 -0.000 0.000 0.266 203 L C -1.456 175.426 176.870 0.020 0.000 0.978 203 L CA -1.015 53.834 54.840 0.016 0.000 0.822 203 L CB 2.527 44.583 42.059 -0.005 0.000 1.310 203 L HN -0.051 nan 8.230 nan 0.000 0.409 204 V N 4.635 124.564 119.914 0.024 0.000 2.658 204 V HA 0.696 4.816 4.120 -0.000 0.000 0.259 204 V C -0.896 175.214 176.094 0.027 0.000 0.933 204 V CA 0.717 63.034 62.300 0.028 0.000 0.871 204 V CB 1.066 32.909 31.823 0.033 0.000 1.062 204 V HN 1.042 nan 8.190 nan 0.000 0.479 205 S N 2.277 117.994 115.700 0.029 0.000 2.661 205 S HA 0.545 5.015 4.470 -0.000 0.000 0.285 205 S C 0.712 175.343 174.600 0.051 0.000 1.138 205 S CA 0.104 58.324 58.200 0.033 0.000 0.855 205 S CB 1.896 65.113 63.200 0.029 0.000 1.136 205 S HN 0.826 nan 8.310 nan 0.000 0.484 206 T N -2.241 112.343 114.554 0.049 0.000 3.129 206 T HA 0.356 4.706 4.350 -0.000 0.000 0.251 206 T C 1.500 176.249 174.700 0.082 0.000 1.117 206 T CA 0.376 62.512 62.100 0.060 0.000 1.034 206 T CB -0.282 68.605 68.868 0.032 0.000 0.968 206 T HN 0.853 nan 8.240 nan 0.000 0.526 207 A N 1.330 124.199 122.820 0.081 0.000 1.975 207 A HA 0.595 4.915 4.320 -0.000 0.000 0.215 207 A C 1.796 179.486 177.584 0.177 0.000 1.170 207 A CA 0.686 52.779 52.037 0.093 0.000 0.656 207 A CB -1.123 17.909 19.000 0.053 0.000 0.821 207 A HN 1.142 nan 8.150 nan 0.000 0.449 208 G N -1.652 107.228 108.800 0.134 0.000 2.601 208 G HA2 0.048 4.008 3.960 -0.000 0.000 0.261 208 G HA3 0.048 4.008 3.960 -0.000 0.000 0.261 208 G C -0.020 174.845 174.900 -0.058 0.000 1.289 208 G CA 0.476 45.587 45.100 0.018 0.000 0.920 208 G HN 1.872 nan 8.290 nan 0.000 0.571 209 V N -0.572 119.217 119.914 -0.208 0.000 3.023 209 V HA 0.642 4.762 4.120 -0.000 0.000 0.294 209 V C -1.453 174.544 176.094 -0.161 0.000 1.324 209 V CA -0.471 61.752 62.300 -0.129 0.000 0.979 209 V CB 1.994 33.740 31.823 -0.128 0.000 1.093 209 V HN 0.976 nan 8.190 nan 0.000 0.434 210 E N 4.959 125.120 120.200 -0.066 0.000 2.073 210 E HA 0.400 4.749 4.350 -0.000 0.000 0.269 210 E C -1.049 175.518 176.600 -0.056 0.000 0.917 210 E CA -0.757 55.620 56.400 -0.038 0.000 0.757 210 E CB 1.653 31.368 29.700 0.024 0.000 1.111 210 E HN 0.400 nan 8.360 nan 0.000 0.410 211 K N 1.613 121.970 120.400 -0.072 0.000 2.276 211 K HA 0.421 4.741 4.320 -0.000 0.000 0.285 211 K C -0.304 176.264 176.600 -0.052 0.000 1.062 211 K CA -0.383 55.856 56.287 -0.081 0.000 0.918 211 K CB 1.521 33.958 32.500 -0.105 0.000 1.055 211 K HN 0.490 nan 8.250 nan 0.000 0.477 212 A N 4.847 127.636 122.820 -0.052 0.000 2.306 212 A HA 0.586 4.905 4.320 -0.000 0.000 0.314 212 A C -0.114 177.449 177.584 -0.035 0.000 1.164 212 A CA -0.680 51.338 52.037 -0.032 0.000 0.822 212 A CB 0.481 19.466 19.000 -0.025 0.000 1.130 212 A HN 0.671 nan 8.150 nan 0.000 0.496 213 L N 1.621 122.836 121.223 -0.013 0.000 2.375 213 L HA 0.485 4.824 4.340 -0.000 0.000 0.268 213 L C 1.059 177.934 176.870 0.008 0.000 1.058 213 L CA -0.649 54.188 54.840 -0.004 0.000 0.803 213 L CB 1.665 43.736 42.059 0.019 0.000 1.212 213 L HN 0.892 nan 8.230 nan 0.000 0.451 214 S N 0.371 116.083 115.700 0.021 0.000 2.645 214 S HA 0.325 4.795 4.470 -0.000 0.000 0.266 214 S C 1.011 175.639 174.600 0.047 0.000 1.258 214 S CA -0.755 57.466 58.200 0.035 0.000 0.990 214 S CB 0.876 64.108 63.200 0.053 0.000 0.967 214 S HN 0.558 nan 8.310 nan 0.000 0.556 215 L N 0.922 122.172 121.223 0.046 0.000 2.083 215 L HA 0.031 4.371 4.340 -0.000 0.000 0.209 215 L C 2.812 179.719 176.870 0.062 0.000 1.083 215 L CA 1.443 56.311 54.840 0.047 0.000 0.752 215 L CB -1.275 40.807 42.059 0.039 0.000 0.899 215 L HN 0.986 nan 8.230 nan 0.000 0.433 216 G N -0.354 108.493 108.800 0.079 0.000 2.414 216 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.215 216 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.215 216 G C 1.564 176.540 174.900 0.127 0.000 1.188 216 G CA 0.917 46.078 45.100 0.102 0.000 0.783 216 G HN 0.176 nan 8.290 nan 0.000 0.537 217 V N 0.528 120.527 119.914 0.141 0.000 2.358 217 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 217 V C 3.006 179.169 176.094 0.116 0.000 1.047 217 V CA 2.199 64.590 62.300 0.152 0.000 1.035 217 V CB -0.798 31.094 31.823 0.115 0.000 0.658 217 V HN 0.479 nan 8.190 nan 0.000 0.452 218 T N -0.509 114.096 114.554 0.085 0.000 2.721 218 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 218 T C 1.998 176.745 174.700 0.079 0.000 1.038 218 T CA 1.651 63.794 62.100 0.072 0.000 1.145 218 T CB -0.202 68.697 68.868 0.051 0.000 0.858 218 T HN 0.347 nan 8.240 nan 0.000 0.459 219 K N 0.547 120.995 120.400 0.080 0.000 2.103 219 K HA 0.109 4.429 4.320 -0.000 0.000 0.204 219 K C 2.329 178.989 176.600 0.100 0.000 1.052 219 K CA 0.731 57.064 56.287 0.076 0.000 0.945 219 K CB -0.557 31.982 32.500 0.066 0.000 0.722 219 K HN 0.417 nan 8.250 nan 0.000 0.443 220 L N 0.886 122.183 121.223 0.124 0.000 2.131 220 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 220 L C 2.298 179.284 176.870 0.194 0.000 1.092 220 L CA 0.793 55.725 54.840 0.153 0.000 0.759 220 L CB -0.435 41.730 42.059 0.175 0.000 0.903 220 L HN -0.102 nan 8.230 nan 0.000 0.435 221 V N -0.911 119.111 119.914 0.180 0.000 2.407 221 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 221 V C 2.231 178.429 176.094 0.173 0.000 1.041 221 V CA 1.378 63.805 62.300 0.213 0.000 1.040 221 V CB -0.536 31.380 31.823 0.154 0.000 0.671 221 V HN 0.402 nan 8.190 nan 0.000 0.455 222 E N 0.452 120.714 120.200 0.104 0.000 2.070 222 E HA -0.311 4.039 4.350 -0.000 0.000 0.197 222 E C 2.385 179.015 176.600 0.050 0.000 1.004 222 E CA 1.794 58.226 56.400 0.053 0.000 0.805 222 E CB -0.234 29.491 29.700 0.041 0.000 0.744 222 E HN 0.457 nan 8.360 nan 0.000 0.451 223 R N 0.614 121.171 120.500 0.095 0.000 2.096 223 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 223 R C 2.142 178.526 176.300 0.140 0.000 1.127 223 R CA 1.529 57.688 56.100 0.098 0.000 0.968 223 R CB -0.366 30.003 30.300 0.117 0.000 0.861 223 R HN 0.455 nan 8.270 nan 0.000 0.440 224 W N 0.525 121.839 121.300 0.022 0.000 2.436 224 W HA -0.111 4.548 4.660 -0.000 0.000 0.284 224 W C 1.188 177.693 176.519 -0.023 0.000 1.225 224 W CA 0.705 58.059 57.345 0.016 0.000 1.271 224 W CB -0.009 29.470 29.460 0.032 0.000 1.114 224 W HN 0.116 nan 8.180 nan 0.000 0.559 225 I N 1.699 122.093 120.570 -0.293 0.000 2.202 225 I HA -0.333 3.837 4.170 -0.000 0.000 0.242 225 I C 2.794 178.685 176.117 -0.376 0.000 1.091 225 I CA 1.932 62.969 61.300 -0.438 0.000 1.368 225 I CB -0.568 37.318 38.000 -0.190 0.000 1.058 225 I HN -0.022 nan 8.210 nan 0.000 0.410 226 S N 0.244 115.814 115.700 -0.217 0.000 2.345 226 S HA -0.094 4.376 4.470 -0.000 0.000 0.219 226 S C 1.974 176.464 174.600 -0.183 0.000 1.031 226 S CA 0.701 58.803 58.200 -0.164 0.000 0.984 226 S CB -0.986 62.163 63.200 -0.086 0.000 0.874 226 S HN 0.198 nan 8.310 nan 0.000 0.451 227 V N 3.002 122.824 119.914 -0.153 0.000 2.660 227 V HA -0.143 3.976 4.120 -0.000 0.000 0.257 227 V C 2.905 178.865 176.094 -0.224 0.000 1.088 227 V CA 1.923 64.153 62.300 -0.116 0.000 1.106 227 V CB -0.910 30.912 31.823 -0.003 0.000 0.686 227 V HN 0.856 nan 8.190 nan 0.000 0.481 228 S N -0.903 114.503 115.700 -0.489 0.000 2.497 228 S HA 0.285 4.755 4.470 -0.000 0.000 0.218 228 S C 1.410 175.767 174.600 -0.405 0.000 1.023 228 S CA 0.546 58.364 58.200 -0.638 0.000 0.913 228 S CB 0.562 62.797 63.200 -1.609 0.000 0.800 228 S HN 1.277 nan 8.310 nan 0.000 0.505 229 G N 1.244 109.837 108.800 -0.345 0.000 2.387 229 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.270 229 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.270 229 G C 0.340 175.111 174.900 -0.216 0.000 0.957 229 G CA 0.267 45.234 45.100 -0.222 0.000 1.352 229 G HN 1.438 nan 8.290 nan 0.000 0.457 230 V N -2.233 117.534 119.914 -0.245 0.000 3.451 230 V HA 0.672 4.792 4.120 -0.000 0.000 0.288 230 V C 2.034 178.049 176.094 -0.131 0.000 1.502 230 V CA 1.376 63.568 62.300 -0.179 0.000 1.026 230 V CB 0.268 31.964 31.823 -0.212 0.000 0.840 230 V HN 1.536 nan 8.190 nan 0.000 0.437 231 A N 0.522 123.260 122.820 -0.137 0.000 2.238 231 A HA 0.067 4.387 4.320 -0.000 0.000 0.208 231 A C 1.496 179.032 177.584 -0.079 0.000 1.177 231 A CA 1.099 53.077 52.037 -0.098 0.000 0.804 231 A CB -0.571 18.372 19.000 -0.095 0.000 0.823 231 A HN 0.494 nan 8.150 nan 0.000 0.482 232 D N 0.496 120.846 120.400 -0.082 0.000 2.123 232 D HA -0.077 4.562 4.640 -0.000 0.000 0.196 232 D C 0.439 176.705 176.300 -0.056 0.000 0.992 232 D CA 1.472 55.433 54.000 -0.065 0.000 0.833 232 D CB 0.099 40.861 40.800 -0.064 0.000 0.954 232 D HN 0.414 nan 8.370 nan 0.000 0.455 233 D N -1.208 119.156 120.400 -0.061 0.000 2.505 233 D HA 0.106 4.745 4.640 -0.000 0.000 0.250 233 D C -1.959 174.301 176.300 -0.067 0.000 1.164 233 D CA -2.222 51.742 54.000 -0.059 0.000 0.870 233 D CB 1.962 42.726 40.800 -0.059 0.000 1.160 233 D HN -0.122 nan 8.370 nan 0.000 0.549 234 P HA -0.144 nan 4.420 nan 0.000 0.221 234 P C 0.609 177.864 177.300 -0.075 0.000 1.141 234 P CA 0.746 63.811 63.100 -0.059 0.000 0.794 234 P CB 0.509 32.180 31.700 -0.048 0.000 0.764 235 N N -0.733 117.910 118.700 -0.095 0.000 2.412 235 N HA 0.020 4.760 4.740 -0.000 0.000 0.184 235 N C 0.518 175.891 175.510 -0.227 0.000 1.101 235 N CA 0.140 53.104 53.050 -0.144 0.000 0.881 235 N CB -0.172 38.238 38.487 -0.128 0.000 0.969 235 N HN 0.201 nan 8.380 nan 0.000 0.459 236 N N 0.814 119.419 118.700 -0.158 0.000 2.479 236 N HA 0.003 4.743 4.740 -0.000 0.000 0.257 236 N C -0.190 175.238 175.510 -0.136 0.000 1.232 236 N CA 0.272 53.236 53.050 -0.144 0.000 0.920 236 N CB 0.468 38.919 38.487 -0.059 0.000 1.105 236 N HN 0.102 nan 8.380 nan 0.000 0.444 237 Y N 0.821 121.150 120.300 0.049 0.000 2.336 237 Y HA -0.034 4.516 4.550 -0.000 0.000 0.331 237 Y C 1.573 177.515 175.900 0.070 0.000 1.211 237 Y CA -0.643 57.503 58.100 0.076 0.000 1.346 237 Y CB 0.744 39.270 38.460 0.111 0.000 1.271 237 Y HN 0.407 nan 8.280 nan 0.000 0.538 238 L N 2.016 123.375 121.223 0.227 0.000 2.017 238 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 238 L C -0.215 176.667 176.870 0.019 0.000 1.073 238 L CA 1.652 56.501 54.840 0.015 0.000 0.745 238 L CB -0.395 41.569 42.059 -0.158 0.000 0.894 238 L HN 0.403 nan 8.230 nan 0.000 0.432 239 F N -1.155 119.008 119.950 0.355 0.000 2.458 239 F HA 0.501 5.028 4.527 -0.000 0.000 0.330 239 F C 0.657 176.600 175.800 0.238 0.000 1.082 239 F CA -0.487 57.673 58.000 0.266 0.000 0.995 239 F CB 1.011 40.014 39.000 0.005 0.000 1.170 239 F HN 0.144 nan 8.300 nan 0.000 0.478 240 C N -0.158 119.397 119.300 0.425 0.000 3.258 240 C HA 0.740 5.200 4.460 -0.000 0.000 0.376 240 C C -0.669 174.448 174.990 0.211 0.000 1.869 240 C CA -1.682 57.507 59.018 0.285 0.000 1.189 240 C CB 1.575 29.491 27.740 0.294 0.000 2.230 240 C HN 0.873 nan 8.230 nan 0.000 0.432 241 R N 0.489 121.085 120.500 0.159 0.000 2.577 241 R HA 0.693 5.033 4.340 -0.000 0.000 0.269 241 R C -0.725 175.665 176.300 0.149 0.000 1.084 241 R CA -0.357 55.809 56.100 0.111 0.000 1.163 241 R CB 0.947 31.293 30.300 0.077 0.000 1.100 241 R HN 1.092 nan 8.270 nan 0.000 0.547 242 V N -1.216 118.764 119.914 0.110 0.000 2.567 242 V HA 0.504 4.624 4.120 -0.000 0.000 0.298 242 V C -0.508 175.631 176.094 0.074 0.000 1.047 242 V CA -1.224 61.147 62.300 0.119 0.000 0.880 242 V CB 1.604 33.515 31.823 0.147 0.000 1.009 242 V HN 0.657 nan 8.190 nan 0.000 0.429 243 R N 2.851 123.390 120.500 0.065 0.000 2.583 243 R HA 0.420 4.760 4.340 -0.000 0.000 0.268 243 R C 1.480 177.806 176.300 0.043 0.000 1.101 243 R CA -0.193 55.935 56.100 0.047 0.000 1.180 243 R CB 0.936 31.261 30.300 0.042 0.000 1.128 243 R HN 0.918 nan 8.270 nan 0.000 0.568 244 K N 0.549 120.969 120.400 0.034 0.000 2.304 244 K HA -0.267 4.052 4.320 -0.000 0.000 0.204 244 K C 0.783 177.402 176.600 0.032 0.000 1.044 244 K CA 2.317 58.622 56.287 0.031 0.000 0.932 244 K CB -0.417 32.097 32.500 0.025 0.000 0.735 244 K HN 0.592 nan 8.250 nan 0.000 0.468 245 N N 0.074 118.794 118.700 0.033 0.000 2.461 245 N HA 0.041 4.781 4.740 -0.000 0.000 0.188 245 N C 1.037 176.570 175.510 0.038 0.000 1.134 245 N CA 0.612 53.681 53.050 0.032 0.000 0.878 245 N CB 0.459 38.962 38.487 0.028 0.000 0.972 245 N HN 0.417 nan 8.380 nan 0.000 0.456 246 G N -1.115 107.714 108.800 0.048 0.000 2.136 246 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.242 246 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.242 246 G C -0.509 174.433 174.900 0.069 0.000 0.989 246 G CA 0.302 45.439 45.100 0.061 0.000 0.682 246 G HN 0.316 nan 8.290 nan 0.000 0.522 247 V N 0.671 120.623 119.914 0.063 0.000 2.384 247 V HA 0.781 4.901 4.120 -0.000 0.000 0.287 247 V C 0.824 176.966 176.094 0.081 0.000 1.020 247 V CA -0.593 61.743 62.300 0.059 0.000 0.850 247 V CB 1.405 33.250 31.823 0.036 0.000 0.987 247 V HN 1.147 nan 8.190 nan 0.000 0.436 248 A N 3.921 126.798 122.820 0.096 0.000 2.488 248 A HA 0.634 4.954 4.320 -0.000 0.000 0.249 248 A C 0.701 178.334 177.584 0.082 0.000 1.083 248 A CA 0.268 52.390 52.037 0.142 0.000 0.768 248 A CB 0.325 19.401 19.000 0.126 0.000 1.017 248 A HN 1.438 nan 8.150 nan 0.000 0.496 249 A N 5.616 128.500 122.820 0.108 0.000 2.969 249 A HA 0.582 4.902 4.320 -0.000 0.000 0.328 249 A C -2.003 175.633 177.584 0.088 0.000 1.355 249 A CA -1.483 50.599 52.037 0.076 0.000 1.018 249 A CB -0.435 18.607 19.000 0.071 0.000 1.159 249 A HN 0.711 nan 8.150 nan 0.000 0.505 250 P HA 0.160 nan 4.420 nan 0.000 0.268 250 P C -0.030 177.310 177.300 0.067 0.000 1.208 250 P CA 0.471 63.611 63.100 0.066 0.000 0.777 250 P CB 1.227 32.926 31.700 -0.003 0.000 0.875 251 S N 0.160 115.917 115.700 0.096 0.000 2.607 251 S HA 0.648 5.118 4.470 -0.000 0.000 0.273 251 S C -0.473 174.158 174.600 0.051 0.000 1.148 251 S CA -0.107 58.145 58.200 0.087 0.000 0.833 251 S CB 1.213 64.494 63.200 0.135 0.000 1.130 251 S HN 0.483 nan 8.310 nan 0.000 0.470 252 A N 0.937 123.749 122.820 -0.012 0.000 2.624 252 A HA 0.438 4.758 4.320 -0.000 0.000 0.287 252 A C 0.850 178.356 177.584 -0.129 0.000 1.087 252 A CA 0.674 52.607 52.037 -0.173 0.000 0.964 252 A CB -0.230 18.681 19.000 -0.148 0.000 1.231 252 A HN 1.247 nan 8.150 nan 0.000 0.551 253 T N -4.887 109.704 114.554 0.062 0.000 3.092 253 T HA 0.349 4.699 4.350 -0.000 0.000 0.273 253 T C 0.262 175.106 174.700 0.240 0.000 0.898 253 T CA 0.601 62.779 62.100 0.129 0.000 0.868 253 T CB 0.102 69.011 68.868 0.068 0.000 1.228 253 T HN 0.247 nan 8.240 nan 0.000 0.555 254 S N 2.084 117.955 115.700 0.285 0.000 2.605 254 S HA 0.556 5.026 4.470 -0.000 0.000 0.308 254 S C -0.952 173.797 174.600 0.247 0.000 1.113 254 S CA -0.713 57.616 58.200 0.215 0.000 1.049 254 S CB 1.252 64.528 63.200 0.127 0.000 1.001 254 S HN 0.608 nan 8.310 nan 0.000 0.480 255 Q N 3.316 123.118 119.800 0.003 0.000 2.248 255 Q HA 0.649 4.989 4.340 -0.000 0.000 0.263 255 Q C -0.623 175.313 176.000 -0.107 0.000 1.007 255 Q CA -1.138 54.505 55.803 -0.267 0.000 0.877 255 Q CB 0.979 29.152 28.738 -0.943 0.000 1.315 255 Q HN 0.470 nan 8.270 nan 0.000 0.454 256 L N 2.351 123.537 121.223 -0.063 0.000 2.490 256 L HA 0.101 4.441 4.340 -0.000 0.000 0.274 256 L C -0.147 176.672 176.870 -0.085 0.000 1.201 256 L CA 0.845 55.659 54.840 -0.045 0.000 0.869 256 L CB 0.966 43.004 42.059 -0.036 0.000 1.123 256 L HN 0.911 nan 8.230 nan 0.000 0.484 257 S N 1.789 117.449 115.700 -0.067 0.000 2.580 257 S HA 0.163 4.633 4.470 -0.000 0.000 0.274 257 S C 1.302 175.860 174.600 -0.071 0.000 1.329 257 S CA 0.031 58.198 58.200 -0.054 0.000 1.036 257 S CB 0.693 63.877 63.200 -0.027 0.000 0.919 257 S HN 0.828 nan 8.310 nan 0.000 0.515 258 T N 0.065 114.597 114.554 -0.036 0.000 2.977 258 T HA -0.106 4.244 4.350 -0.000 0.000 0.271 258 T C 1.630 176.314 174.700 -0.026 0.000 1.105 258 T CA 0.976 63.061 62.100 -0.025 0.000 1.116 258 T CB -0.358 68.525 68.868 0.025 0.000 0.878 258 T HN 0.632 nan 8.240 nan 0.000 0.509 259 R N 1.836 122.321 120.500 -0.025 0.000 2.090 259 R HA 0.305 4.645 4.340 -0.000 0.000 0.228 259 R C 2.475 178.745 176.300 -0.049 0.000 1.110 259 R CA 1.358 57.447 56.100 -0.019 0.000 0.973 259 R CB -1.078 29.217 30.300 -0.009 0.000 0.869 259 R HN 0.472 nan 8.270 nan 0.000 0.440 260 A N 0.260 123.024 122.820 -0.092 0.000 1.897 260 A HA 0.014 4.334 4.320 -0.000 0.000 0.215 260 A C 2.130 179.558 177.584 -0.260 0.000 1.181 260 A CA 1.050 53.001 52.037 -0.145 0.000 0.620 260 A CB -0.462 18.448 19.000 -0.149 0.000 0.821 260 A HN 0.308 nan 8.150 nan 0.000 0.443 261 L N -0.474 120.543 121.223 -0.343 0.000 2.083 261 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 261 L C 2.465 179.208 176.870 -0.212 0.000 1.083 261 L CA 1.594 56.059 54.840 -0.625 0.000 0.752 261 L CB -0.807 40.907 42.059 -0.574 0.000 0.899 261 L HN 0.485 nan 8.230 nan 0.000 0.433 262 E N 0.304 120.505 120.200 0.001 0.000 2.153 262 E HA -0.152 4.197 4.350 -0.000 0.000 0.194 262 E C 2.242 178.917 176.600 0.126 0.000 0.988 262 E CA 0.978 57.474 56.400 0.158 0.000 0.811 262 E CB -0.242 29.516 29.700 0.096 0.000 0.746 262 E HN 0.571 nan 8.360 nan 0.000 0.466 263 G N 1.689 110.491 108.800 0.005 0.000 2.421 263 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.216 263 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.216 263 G C 1.610 176.509 174.900 -0.001 0.000 1.171 263 G CA 0.467 45.569 45.100 0.003 0.000 0.775 263 G HN 0.120 nan 8.290 nan 0.000 0.543 264 I N -0.327 120.158 120.570 -0.141 0.000 2.248 264 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 264 I C 2.507 178.607 176.117 -0.030 0.000 1.107 264 I CA 1.090 62.278 61.300 -0.187 0.000 1.373 264 I CB -0.293 37.409 38.000 -0.497 0.000 1.055 264 I HN 0.141 nan 8.210 nan 0.000 0.418 265 F N 0.916 120.899 119.950 0.056 0.000 2.074 265 F HA -0.217 4.310 4.527 -0.000 0.000 0.293 265 F C 2.718 178.670 175.800 0.254 0.000 1.116 265 F CA 1.635 59.732 58.000 0.161 0.000 1.212 265 F CB -0.284 38.801 39.000 0.142 0.000 0.998 265 F HN 0.013 nan 8.300 nan 0.000 0.471 266 E N 0.584 121.005 120.200 0.369 0.000 2.048 266 E HA -0.320 4.029 4.350 -0.000 0.000 0.202 266 E C 2.253 179.006 176.600 0.254 0.000 1.021 266 E CA 1.498 58.049 56.400 0.252 0.000 0.825 266 E CB -0.324 29.462 29.700 0.143 0.000 0.756 266 E HN 0.335 nan 8.360 nan 0.000 0.454 267 A N 0.135 123.066 122.820 0.186 0.000 1.884 267 A HA -0.254 4.066 4.320 -0.000 0.000 0.219 267 A C 2.459 180.167 177.584 0.206 0.000 1.197 267 A CA 2.564 54.692 52.037 0.151 0.000 0.637 267 A CB -1.353 17.699 19.000 0.088 0.000 0.827 267 A HN 0.452 nan 8.150 nan 0.000 0.450 268 T N -1.306 113.409 114.554 0.268 0.000 2.897 268 T HA -0.162 4.188 4.350 -0.000 0.000 0.271 268 T C 1.737 176.723 174.700 0.476 0.000 1.084 268 T CA 1.487 63.797 62.100 0.350 0.000 1.123 268 T CB -0.379 68.715 68.868 0.377 0.000 0.865 268 T HN 0.706 nan 8.240 nan 0.000 0.496 269 H N 0.661 119.924 119.070 0.322 0.000 2.486 269 H HA 0.208 4.763 4.556 -0.000 0.000 0.287 269 H C 2.348 177.662 175.328 -0.024 0.000 1.010 269 H CA 0.500 56.524 56.048 -0.039 0.000 1.324 269 H CB 0.090 29.659 29.762 -0.322 0.000 1.446 269 H HN 0.063 nan 8.280 nan 0.000 0.537 270 R N 1.192 121.773 120.500 0.134 0.000 2.316 270 R HA -0.048 4.292 4.340 -0.000 0.000 0.202 270 R C 1.988 178.327 176.300 0.064 0.000 1.029 270 R CA 0.077 56.227 56.100 0.083 0.000 1.018 270 R CB -0.152 30.213 30.300 0.108 0.000 0.888 270 R HN 0.356 nan 8.270 nan 0.000 0.471 271 L N 0.290 121.572 121.223 0.098 0.000 2.249 271 L HA 0.068 4.408 4.340 -0.000 0.000 0.207 271 L C 1.521 178.445 176.870 0.090 0.000 1.090 271 L CA 1.382 56.280 54.840 0.097 0.000 0.802 271 L CB -0.131 42.005 42.059 0.128 0.000 0.947 271 L HN 0.083 nan 8.230 nan 0.000 0.453 272 I N -1.752 118.902 120.570 0.141 0.000 3.854 272 I HA -0.101 4.069 4.170 -0.000 0.000 0.312 272 I C 0.908 177.038 176.117 0.021 0.000 1.273 272 I CA 0.263 61.650 61.300 0.145 0.000 1.298 272 I CB 0.229 38.436 38.000 0.344 0.000 1.071 272 I HN 0.124 nan 8.210 nan 0.000 0.428 273 Y N 0.849 120.975 120.300 -0.291 0.000 2.563 273 Y HA 0.468 5.018 4.550 -0.000 0.000 0.250 273 Y C 1.378 177.163 175.900 -0.192 0.000 1.126 273 Y CA -0.415 57.502 58.100 -0.305 0.000 1.231 273 Y CB -0.270 37.840 38.460 -0.583 0.000 1.288 273 Y HN 0.090 nan 8.280 nan 0.000 0.537 274 G N 1.637 110.444 108.800 0.012 0.000 2.914 274 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.254 274 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.254 274 G C 0.391 175.312 174.900 0.035 0.000 1.449 274 G CA -0.365 44.746 45.100 0.019 0.000 0.925 274 G HN 0.926 nan 8.290 nan 0.000 0.555 275 A N -0.073 122.768 122.820 0.036 0.000 2.552 275 A HA 0.316 4.636 4.320 -0.000 0.000 0.275 275 A C 1.062 178.677 177.584 0.050 0.000 0.917 275 A CA 2.177 54.239 52.037 0.040 0.000 1.021 275 A CB -0.410 18.606 19.000 0.027 0.000 0.774 275 A HN 1.816 nan 8.150 nan 0.000 0.426 276 K N 3.407 123.842 120.400 0.058 0.000 2.118 276 K HA 0.379 4.699 4.320 -0.000 0.000 0.264 276 K C 0.110 176.731 176.600 0.034 0.000 1.000 276 K CA -0.735 55.587 56.287 0.058 0.000 0.929 276 K CB 0.803 33.336 32.500 0.054 0.000 1.021 276 K HN 0.657 nan 8.250 nan 0.000 0.463 277 D N 0.834 121.252 120.400 0.030 0.000 2.328 277 D HA -0.163 4.476 4.640 -0.000 0.000 0.230 277 D C 0.044 176.350 176.300 0.010 0.000 1.328 277 D CA 0.888 54.899 54.000 0.018 0.000 0.887 277 D CB 0.486 41.295 40.800 0.015 0.000 1.250 277 D HN 0.840 nan 8.370 nan 0.000 0.527 278 D N -0.628 119.776 120.400 0.006 0.000 2.440 278 D HA -0.038 4.602 4.640 -0.000 0.000 0.216 278 D C 1.172 177.471 176.300 -0.003 0.000 1.150 278 D CA -0.141 53.860 54.000 0.002 0.000 0.832 278 D CB 0.152 40.954 40.800 0.003 0.000 0.992 278 D HN 0.120 nan 8.370 nan 0.000 0.502 279 S N 0.692 116.390 115.700 -0.003 0.000 2.423 279 S HA 0.037 4.507 4.470 -0.000 0.000 0.231 279 S C 1.899 176.490 174.600 -0.015 0.000 1.014 279 S CA 1.694 59.890 58.200 -0.007 0.000 0.965 279 S CB -0.669 62.528 63.200 -0.005 0.000 0.785 279 S HN 0.603 nan 8.310 nan 0.000 0.495 280 G N 0.511 109.300 108.800 -0.019 0.000 2.155 280 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.257 280 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.257 280 G C -0.060 174.815 174.900 -0.042 0.000 0.983 280 G CA 0.510 45.593 45.100 -0.029 0.000 0.676 280 G HN 0.607 nan 8.290 nan 0.000 0.528 281 Q N -0.490 119.286 119.800 -0.039 0.000 2.317 281 Q HA 0.515 4.854 4.340 -0.000 0.000 0.229 281 Q C 0.834 176.784 176.000 -0.083 0.000 0.984 281 Q CA -0.508 55.267 55.803 -0.048 0.000 0.911 281 Q CB 0.764 29.489 28.738 -0.022 0.000 1.217 281 Q HN 0.402 nan 8.270 nan 0.000 0.501 282 R N 0.469 120.893 120.500 -0.126 0.000 2.500 282 R HA 0.177 4.516 4.340 -0.000 0.000 0.277 282 R C -0.651 175.547 176.300 -0.170 0.000 1.026 282 R CA -0.292 55.640 56.100 -0.280 0.000 1.058 282 R CB 0.592 30.582 30.300 -0.516 0.000 1.078 282 R HN 0.723 nan 8.270 nan 0.000 0.509 283 Y N -0.013 120.257 120.300 -0.050 0.000 3.477 283 Y HA -0.252 4.297 4.550 -0.000 0.000 0.216 283 Y C 0.891 176.737 175.900 -0.090 0.000 1.296 283 Y CA -0.291 57.772 58.100 -0.062 0.000 1.535 283 Y CB -1.679 36.756 38.460 -0.042 0.000 1.482 283 Y HN 0.621 nan 8.280 nan 0.000 0.597 284 L N -0.596 120.624 121.223 -0.005 0.000 2.446 284 L HA 0.305 4.645 4.340 -0.000 0.000 0.219 284 L C 1.340 178.083 176.870 -0.212 0.000 1.116 284 L CA 0.841 55.647 54.840 -0.057 0.000 0.844 284 L CB 0.210 42.248 42.059 -0.034 0.000 0.970 284 L HN 0.422 nan 8.230 nan 0.000 0.457 285 A N -2.079 120.560 122.820 -0.302 0.000 2.556 285 A HA 0.459 4.779 4.320 -0.000 0.000 0.294 285 A C -1.499 175.859 177.584 -0.376 0.000 1.091 285 A CA -0.617 50.959 52.037 -0.770 0.000 0.704 285 A CB 0.556 19.301 19.000 -0.426 0.000 1.300 285 A HN 0.027 nan 8.150 nan 0.000 0.406 286 W N 1.982 123.007 121.300 -0.460 0.000 2.484 286 W HA 0.259 4.918 4.660 -0.000 0.000 0.337 286 W C 0.764 177.188 176.519 -0.157 0.000 1.214 286 W CA 0.769 57.996 57.345 -0.197 0.000 1.296 286 W CB -0.322 29.163 29.460 0.040 0.000 1.174 286 W HN 0.837 nan 8.180 nan 0.000 0.564 287 S N 0.779 116.453 115.700 -0.044 0.000 2.806 287 S HA 0.695 5.164 4.470 -0.000 0.000 0.315 287 S C 1.126 175.508 174.600 -0.363 0.000 1.127 287 S CA -0.385 57.788 58.200 -0.045 0.000 0.918 287 S CB 1.375 64.650 63.200 0.125 0.000 1.240 287 S HN 0.516 nan 8.310 nan 0.000 0.552 288 G N 0.012 108.802 108.800 -0.016 0.000 2.505 288 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 288 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 288 G C 1.035 175.913 174.900 -0.036 0.000 1.145 288 G CA 1.302 46.456 45.100 0.090 0.000 0.761 288 G HN 0.831 nan 8.290 nan 0.000 0.571 289 H N 0.031 119.025 119.070 -0.126 0.000 2.548 289 H HA 0.226 4.782 4.556 -0.000 0.000 0.268 289 H C 2.786 178.015 175.328 -0.165 0.000 0.975 289 H CA 0.695 56.696 56.048 -0.079 0.000 1.195 289 H CB 0.216 30.000 29.762 0.037 0.000 1.397 289 H HN 0.278 nan 8.280 nan 0.000 0.572 290 S N 0.049 115.584 115.700 -0.275 0.000 2.381 290 S HA -0.311 4.159 4.470 -0.000 0.000 0.230 290 S C 2.413 176.924 174.600 -0.148 0.000 1.052 290 S CA 1.337 59.376 58.200 -0.269 0.000 1.068 290 S CB -0.438 62.458 63.200 -0.507 0.000 0.918 290 S HN 0.648 nan 8.310 nan 0.000 0.448 291 A N 1.146 123.843 122.820 -0.205 0.000 1.929 291 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 291 A C 2.101 179.662 177.584 -0.039 0.000 1.176 291 A CA 1.214 53.287 52.037 0.060 0.000 0.628 291 A CB -0.471 18.564 19.000 0.058 0.000 0.816 291 A HN 0.385 nan 8.150 nan 0.000 0.444 292 R N -0.603 119.793 120.500 -0.172 0.000 2.097 292 R HA -0.157 4.183 4.340 -0.000 0.000 0.236 292 R C 2.244 178.444 176.300 -0.166 0.000 1.135 292 R CA 2.044 57.988 56.100 -0.260 0.000 0.934 292 R CB -0.642 29.400 30.300 -0.430 0.000 0.846 292 R HN 0.471 nan 8.270 nan 0.000 0.431 293 V N 0.117 120.001 119.914 -0.050 0.000 2.515 293 V HA -0.070 4.050 4.120 -0.000 0.000 0.250 293 V C 1.901 178.026 176.094 0.052 0.000 1.058 293 V CA 2.347 64.683 62.300 0.060 0.000 1.064 293 V CB -0.615 31.316 31.823 0.179 0.000 0.675 293 V HN 0.523 nan 8.190 nan 0.000 0.461 294 G N -0.320 108.522 108.800 0.070 0.000 2.433 294 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 294 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 294 G C 1.810 176.789 174.900 0.131 0.000 1.186 294 G CA 1.182 46.359 45.100 0.128 0.000 0.779 294 G HN 0.865 nan 8.290 nan 0.000 0.543 295 A N 1.249 124.106 122.820 0.061 0.000 1.877 295 A HA 0.221 4.541 4.320 -0.000 0.000 0.216 295 A C 2.857 180.404 177.584 -0.062 0.000 1.186 295 A CA 2.424 54.387 52.037 -0.124 0.000 0.620 295 A CB -0.965 17.727 19.000 -0.514 0.000 0.822 295 A HN 0.928 nan 8.150 nan 0.000 0.443 296 A N -0.345 122.455 122.820 -0.033 0.000 1.903 296 A HA -0.260 4.059 4.320 -0.000 0.000 0.219 296 A C 2.219 179.814 177.584 0.020 0.000 1.191 296 A CA 2.263 54.314 52.037 0.023 0.000 0.638 296 A CB -0.469 18.532 19.000 0.000 0.000 0.823 296 A HN 0.502 nan 8.150 nan 0.000 0.451 297 R N -0.193 120.325 120.500 0.031 0.000 2.075 297 R HA -0.095 4.245 4.340 -0.000 0.000 0.230 297 R C 1.924 178.248 176.300 0.039 0.000 1.140 297 R CA 1.692 57.814 56.100 0.037 0.000 0.928 297 R CB -0.546 29.784 30.300 0.050 0.000 0.834 297 R HN 0.525 nan 8.270 nan 0.000 0.429 298 D N -0.009 120.427 120.400 0.060 0.000 2.170 298 D HA -0.256 4.384 4.640 -0.000 0.000 0.193 298 D C 1.856 178.180 176.300 0.041 0.000 1.004 298 D CA 1.720 55.761 54.000 0.068 0.000 0.860 298 D CB -0.120 40.757 40.800 0.129 0.000 0.931 298 D HN 0.313 nan 8.370 nan 0.000 0.448 299 M N 0.323 119.935 119.600 0.020 0.000 2.064 299 M HA -0.099 4.380 4.480 -0.000 0.000 0.260 299 M C 2.504 178.814 176.300 0.016 0.000 1.073 299 M CA 1.304 56.610 55.300 0.011 0.000 1.124 299 M CB -0.295 32.304 32.600 -0.001 0.000 1.326 299 M HN -0.034 nan 8.290 nan 0.000 0.410 300 A N 0.575 123.405 122.820 0.016 0.000 1.884 300 A HA -0.264 4.055 4.320 -0.000 0.000 0.219 300 A C 2.184 179.776 177.584 0.013 0.000 1.197 300 A CA 2.288 54.332 52.037 0.012 0.000 0.637 300 A CB -0.998 18.006 19.000 0.006 0.000 0.827 300 A HN 0.500 nan 8.150 nan 0.000 0.450 301 R N -0.547 119.963 120.500 0.018 0.000 2.193 301 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 301 R C 1.740 178.051 176.300 0.019 0.000 1.110 301 R CA 1.150 57.262 56.100 0.019 0.000 0.988 301 R CB -0.273 30.043 30.300 0.026 0.000 0.871 301 R HN 0.475 nan 8.270 nan 0.000 0.458 302 A N -0.650 122.183 122.820 0.020 0.000 2.275 302 A HA 0.264 4.584 4.320 -0.000 0.000 0.212 302 A C 1.172 178.764 177.584 0.014 0.000 1.201 302 A CA 0.547 52.596 52.037 0.019 0.000 0.843 302 A CB 0.183 19.196 19.000 0.022 0.000 0.873 302 A HN 0.478 nan 8.150 nan 0.000 0.492 303 G N -0.921 107.887 108.800 0.012 0.000 2.143 303 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.249 303 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.249 303 G C 0.221 175.127 174.900 0.009 0.000 0.981 303 G CA 0.087 45.192 45.100 0.010 0.000 0.665 303 G HN 0.823 nan 8.290 nan 0.000 0.528 304 V N 1.816 121.736 119.914 0.010 0.000 2.763 304 V HA 0.409 4.529 4.120 -0.000 0.000 0.306 304 V C 1.593 177.694 176.094 0.012 0.000 1.059 304 V CA 0.305 62.611 62.300 0.009 0.000 1.138 304 V CB 1.081 32.908 31.823 0.008 0.000 0.940 304 V HN 1.103 nan 8.190 nan 0.000 0.489 305 S N 5.296 121.003 115.700 0.012 0.000 2.587 305 S HA 0.191 4.660 4.470 -0.000 0.000 0.260 305 S C 1.135 175.748 174.600 0.021 0.000 1.353 305 S CA -0.530 57.678 58.200 0.013 0.000 0.995 305 S CB 0.444 63.651 63.200 0.012 0.000 0.912 305 S HN 0.431 nan 8.310 nan 0.000 0.568 306 I N 1.875 122.458 120.570 0.021 0.000 2.179 306 I HA -0.042 4.128 4.170 -0.000 0.000 0.242 306 I C -0.304 175.841 176.117 0.046 0.000 1.088 306 I CA 0.674 61.992 61.300 0.030 0.000 1.357 306 I CB -3.101 34.912 38.000 0.021 0.000 1.051 306 I HN 0.575 nan 8.210 nan 0.000 0.409 307 P HA -0.184 nan 4.420 nan 0.000 0.215 307 P C 1.533 178.854 177.300 0.036 0.000 1.157 307 P CA 1.590 64.713 63.100 0.037 0.000 0.868 307 P CB -0.101 31.613 31.700 0.023 0.000 0.788 308 E N -0.341 119.874 120.200 0.024 0.000 2.118 308 E HA -0.135 4.215 4.350 -0.000 0.000 0.195 308 E C 2.181 178.795 176.600 0.022 0.000 0.992 308 E CA 0.880 57.288 56.400 0.013 0.000 0.804 308 E CB -0.447 29.256 29.700 0.005 0.000 0.741 308 E HN 0.297 nan 8.360 nan 0.000 0.458 309 I N 0.308 120.912 120.570 0.057 0.000 2.676 309 I HA -0.213 3.956 4.170 -0.000 0.000 0.259 309 I C 2.257 178.502 176.117 0.212 0.000 1.194 309 I CA 0.672 62.038 61.300 0.110 0.000 1.473 309 I CB -0.051 38.020 38.000 0.118 0.000 1.096 309 I HN 0.172 nan 8.210 nan 0.000 0.443 310 M N -0.389 119.316 119.600 0.176 0.000 2.287 310 M HA -0.141 4.339 4.480 -0.000 0.000 0.266 310 M C 2.214 178.533 176.300 0.031 0.000 1.079 310 M CA 1.505 56.940 55.300 0.225 0.000 1.146 310 M CB -0.093 32.615 32.600 0.179 0.000 1.374 310 M HN 0.175 nan 8.290 nan 0.000 0.435 311 Q N -0.149 119.641 119.800 -0.017 0.000 2.230 311 Q HA -0.049 4.291 4.340 -0.000 0.000 0.202 311 Q C 2.158 178.061 176.000 -0.162 0.000 0.963 311 Q CA 1.295 57.050 55.803 -0.081 0.000 0.866 311 Q CB -0.190 28.515 28.738 -0.055 0.000 0.931 311 Q HN 0.542 nan 8.270 nan 0.000 0.452 312 A N 0.976 123.698 122.820 -0.163 0.000 1.873 312 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 312 A C 2.195 179.515 177.584 -0.440 0.000 1.186 312 A CA 1.604 53.498 52.037 -0.238 0.000 0.616 312 A CB -0.793 18.102 19.000 -0.175 0.000 0.823 312 A HN 0.444 nan 8.150 nan 0.000 0.442 313 G N -2.270 106.116 108.800 -0.690 0.000 2.838 313 G HA2 0.371 4.331 3.960 -0.000 0.000 0.210 313 G HA3 0.371 4.331 3.960 -0.000 0.000 0.210 313 G C 1.094 175.168 174.900 -1.377 0.000 1.153 313 G CA 0.549 44.730 45.100 -1.532 0.000 0.778 313 G HN 1.677 nan 8.290 nan 0.000 0.539 314 G N -1.074 107.280 108.800 -0.743 0.000 2.160 314 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.244 314 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.244 314 G C 0.091 174.776 174.900 -0.358 0.000 1.022 314 G CA -0.091 44.732 45.100 -0.461 0.000 0.741 314 G HN 0.234 nan 8.290 nan 0.000 0.508 315 W N -0.520 120.772 121.300 -0.014 0.000 2.438 315 W HA 0.626 5.286 4.660 -0.000 0.000 0.324 315 W C 0.992 177.517 176.519 0.009 0.000 1.119 315 W CA -0.066 57.289 57.345 0.016 0.000 1.221 315 W CB 1.142 30.622 29.460 0.032 0.000 1.253 315 W HN 0.030 nan 8.180 nan 0.000 0.555 316 T N 1.461 116.163 114.554 0.245 0.000 3.044 316 T HA -0.015 4.335 4.350 -0.000 0.000 0.250 316 T C 0.129 174.897 174.700 0.114 0.000 1.081 316 T CA 0.477 62.659 62.100 0.137 0.000 1.040 316 T CB 0.056 68.981 68.868 0.095 0.000 0.962 316 T HN 0.300 nan 8.240 nan 0.000 0.506 317 N N -0.572 118.204 118.700 0.127 0.000 2.405 317 N HA 0.290 5.030 4.740 -0.000 0.000 0.274 317 N C 0.792 176.325 175.510 0.038 0.000 1.170 317 N CA -0.402 52.689 53.050 0.069 0.000 0.848 317 N CB 1.564 40.076 38.487 0.043 0.000 1.629 317 N HN -0.235 nan 8.380 nan 0.000 0.481 318 V N 1.336 121.260 119.914 0.015 0.000 2.439 318 V HA -0.291 3.829 4.120 -0.000 0.000 0.253 318 V C 1.820 177.879 176.094 -0.058 0.000 1.074 318 V CA 1.972 64.261 62.300 -0.018 0.000 1.076 318 V CB -1.053 30.762 31.823 -0.014 0.000 0.664 318 V HN 0.682 nan 8.190 nan 0.000 0.461 319 N N 0.420 119.093 118.700 -0.046 0.000 2.036 319 N HA -0.202 4.538 4.740 -0.000 0.000 0.199 319 N C 1.440 176.876 175.510 -0.123 0.000 1.036 319 N CA 2.339 55.348 53.050 -0.067 0.000 0.870 319 N CB -0.374 38.087 38.487 -0.043 0.000 1.055 319 N HN 0.523 nan 8.380 nan 0.000 0.436 320 I N -0.343 120.136 120.570 -0.152 0.000 2.110 320 I HA -0.181 3.989 4.170 -0.000 0.000 0.236 320 I C 2.192 178.056 176.117 -0.422 0.000 1.068 320 I CA 0.669 61.801 61.300 -0.280 0.000 1.333 320 I CB -0.978 36.854 38.000 -0.281 0.000 1.054 320 I HN -0.068 nan 8.210 nan 0.000 0.402 321 V N 0.275 119.873 119.914 -0.527 0.000 2.257 321 V HA -0.420 3.700 4.120 -0.000 0.000 0.257 321 V C 2.567 178.481 176.094 -0.300 0.000 1.077 321 V CA 2.674 64.644 62.300 -0.549 0.000 1.063 321 V CB -0.768 30.914 31.823 -0.235 0.000 0.664 321 V HN 0.441 nan 8.190 nan 0.000 0.450 322 M N 0.949 120.432 119.600 -0.195 0.000 2.117 322 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 322 M C 2.113 178.329 176.300 -0.141 0.000 1.065 322 M CA 2.153 57.375 55.300 -0.131 0.000 1.114 322 M CB -1.042 31.499 32.600 -0.097 0.000 1.361 322 M HN 0.686 nan 8.290 nan 0.000 0.408 323 N N -0.470 118.118 118.700 -0.187 0.000 2.018 323 N HA -0.294 4.446 4.740 -0.000 0.000 0.196 323 N C 1.703 177.093 175.510 -0.201 0.000 1.043 323 N CA 2.052 54.978 53.050 -0.208 0.000 0.856 323 N CB -1.215 37.103 38.487 -0.281 0.000 1.042 323 N HN 0.507 nan 8.380 nan 0.000 0.423 324 Y N 0.737 120.875 120.300 -0.269 0.000 2.738 324 Y HA 0.000 4.550 4.550 -0.000 0.000 0.293 324 Y C 0.558 176.367 175.900 -0.152 0.000 1.156 324 Y CA 0.114 58.080 58.100 -0.223 0.000 1.410 324 Y CB 0.026 38.288 38.460 -0.330 0.000 0.966 324 Y HN 0.135 nan 8.280 nan 0.000 0.568 325 I N 0.152 120.705 120.570 -0.029 0.000 2.377 325 I HA 0.268 4.438 4.170 -0.000 0.000 0.293 325 I C 0.798 176.898 176.117 -0.028 0.000 0.987 325 I CA -0.518 60.770 61.300 -0.020 0.000 1.185 325 I CB 1.777 39.759 38.000 -0.031 0.000 1.341 325 I HN 0.032 nan 8.210 nan 0.000 0.455 326 R N 4.033 124.525 120.500 -0.014 0.000 2.555 326 R HA 0.242 4.582 4.340 -0.000 0.000 0.312 326 R C 0.291 176.588 176.300 -0.005 0.000 0.938 326 R CA -0.167 55.923 56.100 -0.017 0.000 1.112 326 R CB 0.060 30.349 30.300 -0.020 0.000 1.535 326 R HN 0.657 nan 8.270 nan 0.000 0.525 327 N N 0.704 119.405 118.700 0.003 0.000 5.425 327 N HA -0.259 4.481 4.740 -0.000 0.000 0.368 327 N C -0.556 174.962 175.510 0.013 0.000 0.962 327 N CA 1.530 54.585 53.050 0.010 0.000 2.606 327 N CB -0.008 38.481 38.487 0.005 0.000 0.561 327 N HN 0.129 nan 8.380 nan 0.000 0.754 328 L N 0.841 122.074 121.223 0.017 0.000 2.788 328 L HA -0.213 4.127 4.340 -0.000 0.000 0.337 328 L C 1.829 178.708 176.870 0.016 0.000 1.269 328 L CA 1.607 56.458 54.840 0.019 0.000 0.842 328 L CB -0.027 42.042 42.059 0.017 0.000 1.070 328 L HN 0.598 nan 8.230 nan 0.000 0.559 329 D N -1.175 119.236 120.400 0.018 0.000 3.001 329 D HA -0.025 4.615 4.640 -0.000 0.000 0.183 329 D C 1.626 177.935 176.300 0.015 0.000 1.502 329 D CA 0.679 54.688 54.000 0.016 0.000 1.490 329 D CB 0.523 41.334 40.800 0.018 0.000 1.274 329 D HN 0.538 nan 8.370 nan 0.000 0.269 330 S N 0.804 116.515 115.700 0.019 0.000 2.343 330 S HA -0.318 4.151 4.470 -0.000 0.000 0.324 330 S C 1.274 175.881 174.600 0.012 0.000 1.144 330 S CA 2.737 60.947 58.200 0.017 0.000 1.548 330 S CB -0.397 62.815 63.200 0.019 0.000 1.368 330 S HN 0.382 nan 8.310 nan 0.000 0.477 331 E N -0.172 120.035 120.200 0.012 0.000 2.526 331 E HA 0.241 4.591 4.350 -0.000 0.000 0.208 331 E C 0.899 177.504 176.600 0.009 0.000 0.997 331 E CA 0.504 56.910 56.400 0.009 0.000 0.961 331 E CB 0.650 30.355 29.700 0.009 0.000 1.030 331 E HN 0.700 nan 8.360 nan 0.000 0.483 332 T N -0.297 114.264 114.554 0.011 0.000 14.137 332 T HA -0.243 4.107 4.350 -0.000 0.000 0.419 332 T C 0.681 175.387 174.700 0.010 0.000 1.441 332 T CA 0.455 62.562 62.100 0.010 0.000 2.333 332 T CB -1.365 67.507 68.868 0.007 0.000 2.760 332 T HN 0.589 nan 8.240 nan 0.000 0.269 333 G N -0.473 108.331 108.800 0.008 0.000 2.320 333 G HA2 0.743 4.703 3.960 -0.000 0.000 0.296 333 G HA3 0.743 4.703 3.960 -0.000 0.000 0.296 333 G C 0.038 174.941 174.900 0.005 0.000 1.306 333 G CA 0.880 45.984 45.100 0.008 0.000 0.836 333 G HN 2.253 nan 8.290 nan 0.000 0.517 334 A N -1.130 121.693 122.820 0.005 0.000 5.053 334 A HA -0.197 4.123 4.320 -0.000 0.000 0.297 334 A C 2.133 179.718 177.584 0.002 0.000 2.055 334 A CA 2.751 54.790 52.037 0.003 0.000 0.715 334 A CB -1.717 17.284 19.000 0.001 0.000 1.234 334 A HN 1.675 nan 8.150 nan 0.000 0.352 335 M N -0.798 118.803 119.600 0.001 0.000 2.065 335 M HA -0.124 4.356 4.480 -0.000 0.000 0.259 335 M C 2.322 178.623 176.300 0.001 0.000 1.071 335 M CA 2.522 57.822 55.300 0.000 0.000 1.109 335 M CB -1.872 30.728 32.600 -0.001 0.000 1.313 335 M HN 0.736 nan 8.290 nan 0.000 0.408 336 V N 0.212 120.127 119.914 0.002 0.000 2.282 336 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 336 V C 2.597 178.692 176.094 0.003 0.000 1.057 336 V CA 1.831 64.132 62.300 0.002 0.000 1.032 336 V CB -0.894 30.931 31.823 0.003 0.000 0.645 336 V HN 0.466 nan 8.190 nan 0.000 0.447 337 R N -0.553 119.949 120.500 0.003 0.000 2.293 337 R HA -0.053 4.287 4.340 -0.000 0.000 0.219 337 R C 1.928 178.230 176.300 0.003 0.000 1.091 337 R CA 1.132 57.235 56.100 0.004 0.000 1.004 337 R CB -0.244 30.059 30.300 0.005 0.000 0.865 337 R HN 0.502 nan 8.270 nan 0.000 0.469 338 L N -0.508 120.716 121.223 0.002 0.000 2.286 338 L HA 0.030 4.370 4.340 -0.000 0.000 0.203 338 L C 2.200 179.071 176.870 0.001 0.000 1.068 338 L CA 0.215 55.056 54.840 0.002 0.000 0.811 338 L CB -0.051 42.009 42.059 0.001 0.000 0.989 338 L HN 0.136 nan 8.230 nan 0.000 0.467 339 L N -0.045 121.179 121.223 0.001 0.000 2.005 339 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 339 L C 0.700 177.570 176.870 0.001 0.000 1.072 339 L CA 0.973 55.813 54.840 0.001 0.000 0.744 339 L CB -0.317 41.742 42.059 0.001 0.000 0.895 339 L HN 0.192 nan 8.230 nan 0.000 0.433 340 E N 1.730 121.931 120.200 0.002 0.000 1.909 340 E HA -0.069 4.281 4.350 -0.000 0.000 0.253 340 E C -0.076 176.525 176.600 0.002 0.000 1.268 340 E CA -0.248 56.153 56.400 0.002 0.000 0.999 340 E CB -0.346 29.355 29.700 0.002 0.000 1.072 340 E HN 0.169 nan 8.360 nan 0.000 0.428 341 D N 0.000 120.401 120.400 0.002 0.000 6.856 341 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 341 D CA 0.000 54.001 54.000 0.002 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