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 2x5u_1_M DATA FIRST_RESID 1 DATA SEQUENCE ADYQTIYTQI QARGPHITVS GEWGDNDRVG KPFYSYWLGK IGDAQIGPIY DATA SEQUENCE LGASGIAAFA FGSTAILIIL FNMAAEVHFD PLQFFRQFFW LGLYPPKAQY DATA SEQUENCE GMGIPPLHDG GWWLMAGLFM TLSLGSWWIR VYSRARALGL GTHIAWNFAA DATA SEQUENCE AIFFVLCIGC IHPTLVGSWS EGVPFGIWPH IDWLTAFSIR YGNFYYCPWH DATA SEQUENCE GFSIGFAYGC GLLFAAHGAT ILAVARFGGD REIEQITDRG TAVERAALFW DATA SEQUENCE RWTIGFNATI ESVHRWGWFF SLMVMVSASV GILLTGTFVD NWYLWCVKHG DATA SEQUENCE AAPDYPAYLP ATPDPASLPG APK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.282 177.584 -0.503 0.000 1.274 1 A CA 0.000 51.845 52.037 -0.321 0.000 0.836 1 A CB 0.000 18.784 19.000 -0.360 0.000 0.831 2 D N 1.899 122.103 120.400 -0.327 0.000 2.412 2 D HA 0.169 4.808 4.640 -0.000 0.000 0.257 2 D C 0.460 176.590 176.300 -0.283 0.000 1.217 2 D CA 0.667 54.517 54.000 -0.251 0.000 0.897 2 D CB 0.231 40.924 40.800 -0.178 0.000 1.132 2 D HN 0.496 nan 8.370 nan 0.000 0.493 3 Y N 1.790 122.052 120.300 -0.063 0.000 2.519 3 Y HA -0.039 4.511 4.550 -0.000 0.000 0.287 3 Y C 2.299 178.113 175.900 -0.144 0.000 1.128 3 Y CA 0.121 58.190 58.100 -0.052 0.000 1.282 3 Y CB 0.160 38.587 38.460 -0.055 0.000 1.027 3 Y HN 0.388 nan 8.280 nan 0.000 0.551 4 Q N -0.214 119.563 119.800 -0.038 0.000 2.170 4 Q HA -0.132 4.208 4.340 -0.000 0.000 0.203 4 Q C 2.175 178.141 176.000 -0.057 0.000 0.976 4 Q CA 1.956 57.699 55.803 -0.100 0.000 0.858 4 Q CB -0.719 27.962 28.738 -0.096 0.000 0.907 4 Q HN 0.606 nan 8.270 nan 0.000 0.433 5 T N -2.155 112.373 114.554 -0.043 0.000 3.055 5 T HA 0.079 4.429 4.350 -0.000 0.000 0.265 5 T C 1.922 176.638 174.700 0.026 0.000 1.111 5 T CA 0.278 62.363 62.100 -0.026 0.000 1.118 5 T CB -0.102 68.731 68.868 -0.058 0.000 0.909 5 T HN 0.105 nan 8.240 nan 0.000 0.501 6 I N -0.145 120.478 120.570 0.088 0.000 2.296 6 I HA 0.180 4.350 4.170 -0.000 0.000 0.242 6 I C 0.666 176.965 176.117 0.303 0.000 1.087 6 I CA 0.411 61.828 61.300 0.196 0.000 1.393 6 I CB 0.099 38.278 38.000 0.298 0.000 1.093 6 I HN 0.417 nan 8.210 nan 0.000 0.421 7 Y N -1.916 118.405 120.300 0.036 0.000 2.641 7 Y HA 0.418 4.968 4.550 -0.000 0.000 0.333 7 Y C -0.693 175.212 175.900 0.008 0.000 1.174 7 Y CA -2.056 56.055 58.100 0.019 0.000 1.057 7 Y CB -0.019 38.457 38.460 0.025 0.000 1.322 7 Y HN -0.313 nan 8.280 nan 0.000 0.457 8 T N 3.578 118.083 114.554 -0.082 0.000 2.769 8 T HA 0.108 4.458 4.350 -0.000 0.000 0.293 8 T C 0.762 175.284 174.700 -0.298 0.000 0.931 8 T CA 0.067 62.060 62.100 -0.179 0.000 1.139 8 T CB 0.758 69.575 68.868 -0.085 0.000 0.881 8 T HN 0.774 nan 8.240 nan 0.000 0.532 9 Q N 2.552 122.113 119.800 -0.397 0.000 1.969 9 Q HA 0.099 4.439 4.340 -0.000 0.000 0.198 9 Q C 0.341 176.262 176.000 -0.132 0.000 0.978 9 Q CA 0.996 56.602 55.803 -0.328 0.000 0.830 9 Q CB 0.102 28.662 28.738 -0.297 0.000 0.896 9 Q HN 0.642 nan 8.270 nan 0.000 0.431 10 I N 1.100 121.604 120.570 -0.110 0.000 2.378 10 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 10 I C -0.531 175.551 176.117 -0.059 0.000 0.992 10 I CA -0.462 60.802 61.300 -0.061 0.000 1.154 10 I CB 1.678 39.647 38.000 -0.052 0.000 1.315 10 I HN 0.096 nan 8.210 nan 0.000 0.448 11 Q N 4.284 124.060 119.800 -0.041 0.000 2.230 11 Q HA 0.703 5.043 4.340 -0.000 0.000 0.253 11 Q C -0.441 175.538 176.000 -0.035 0.000 0.919 11 Q CA -0.757 55.020 55.803 -0.043 0.000 0.908 11 Q CB 2.343 31.053 28.738 -0.046 0.000 1.245 11 Q HN 0.792 nan 8.270 nan 0.000 0.437 12 A N 2.849 125.645 122.820 -0.041 0.000 2.295 12 A HA 0.669 4.989 4.320 -0.000 0.000 0.318 12 A C -0.565 176.977 177.584 -0.069 0.000 1.134 12 A CA -0.595 51.414 52.037 -0.047 0.000 0.827 12 A CB 0.761 19.738 19.000 -0.038 0.000 1.136 12 A HN 0.582 nan 8.150 nan 0.000 0.493 13 R N 0.758 121.202 120.500 -0.092 0.000 2.502 13 R HA 0.592 4.932 4.340 -0.000 0.000 0.300 13 R C -0.173 176.052 176.300 -0.124 0.000 0.984 13 R CA -0.143 55.858 56.100 -0.164 0.000 0.882 13 R CB 1.779 31.950 30.300 -0.215 0.000 1.180 13 R HN 1.014 nan 8.270 nan 0.000 0.444 14 G N 2.300 111.035 108.800 -0.109 0.000 2.949 14 G HA2 0.686 4.646 3.960 -0.000 0.000 0.285 14 G HA3 0.686 4.646 3.960 -0.000 0.000 0.285 14 G C -2.383 172.512 174.900 -0.008 0.000 1.395 14 G CA -0.781 44.289 45.100 -0.049 0.000 0.901 14 G HN 0.328 nan 8.290 nan 0.000 0.519 15 P HA 0.186 nan 4.420 nan 0.000 0.272 15 P C -0.610 176.757 177.300 0.112 0.000 1.230 15 P CA -0.264 62.880 63.100 0.072 0.000 0.788 15 P CB 0.506 32.220 31.700 0.023 0.000 0.949 16 H N 1.421 120.543 119.070 0.087 0.000 2.646 16 H HA 0.319 4.874 4.556 -0.000 0.000 0.325 16 H C -0.554 174.799 175.328 0.042 0.000 1.075 16 H CA -0.482 55.619 56.048 0.089 0.000 1.421 16 H CB 0.326 30.147 29.762 0.097 0.000 1.461 16 H HN 0.237 nan 8.280 nan 0.000 0.525 17 I N 3.905 124.430 120.570 -0.075 0.000 2.353 17 I HA 0.133 4.303 4.170 -0.000 0.000 0.293 17 I C -0.020 176.042 176.117 -0.091 0.000 0.992 17 I CA -0.432 60.794 61.300 -0.125 0.000 1.268 17 I CB 1.603 39.576 38.000 -0.046 0.000 1.387 17 I HN 0.587 nan 8.210 nan 0.000 0.478 18 T N 5.216 119.695 114.554 -0.126 0.000 2.892 18 T HA 0.305 4.655 4.350 -0.000 0.000 0.311 18 T C -0.196 174.468 174.700 -0.060 0.000 1.033 18 T CA -0.480 61.586 62.100 -0.056 0.000 0.991 18 T CB 1.162 70.012 68.868 -0.031 0.000 0.981 18 T HN 0.168 nan 8.240 nan 0.000 0.457 19 V N 3.198 123.076 119.914 -0.059 0.000 2.508 19 V HA 0.256 4.376 4.120 -0.000 0.000 0.281 19 V C 0.909 176.951 176.094 -0.086 0.000 1.041 19 V CA -0.313 61.943 62.300 -0.072 0.000 1.016 19 V CB 1.326 33.101 31.823 -0.080 0.000 0.984 19 V HN 0.915 nan 8.190 nan 0.000 0.478 20 S N 4.425 120.078 115.700 -0.079 0.000 2.474 20 S HA 0.494 4.964 4.470 -0.000 0.000 0.276 20 S C 0.550 175.076 174.600 -0.123 0.000 1.227 20 S CA -0.206 57.944 58.200 -0.083 0.000 1.050 20 S CB 0.260 63.428 63.200 -0.053 0.000 0.939 20 S HN 1.022 nan 8.310 nan 0.000 0.490 21 G N 2.537 111.228 108.800 -0.182 0.000 2.599 21 G HA2 0.201 4.161 3.960 -0.000 0.000 0.264 21 G HA3 0.201 4.161 3.960 -0.000 0.000 0.264 21 G C 0.519 175.304 174.900 -0.192 0.000 1.200 21 G CA -0.416 44.514 45.100 -0.284 0.000 0.896 21 G HN 0.817 nan 8.290 nan 0.000 0.536 22 E N -0.616 119.470 120.200 -0.189 0.000 2.347 22 E HA 0.010 4.360 4.350 -0.000 0.000 0.196 22 E C -0.107 176.650 176.600 0.261 0.000 1.008 22 E CA 0.582 57.024 56.400 0.071 0.000 0.852 22 E CB 0.163 29.994 29.700 0.218 0.000 0.783 22 E HN 0.487 nan 8.360 nan 0.000 0.505 23 W N -2.994 118.296 121.300 -0.018 0.000 3.066 23 W HA 0.490 5.149 4.660 -0.000 0.000 0.330 23 W C 0.266 176.803 176.519 0.030 0.000 1.253 23 W CA -0.416 56.935 57.345 0.010 0.000 1.187 23 W CB 0.216 29.688 29.460 0.020 0.000 1.434 23 W HN -0.007 nan 8.180 nan 0.000 0.572 24 G N 1.306 110.246 108.800 0.234 0.000 2.160 24 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.251 24 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.251 24 G C 0.389 175.370 174.900 0.135 0.000 1.008 24 G CA 0.515 45.752 45.100 0.228 0.000 0.724 24 G HN 0.621 nan 8.290 nan 0.000 0.514 25 D N 0.199 120.631 120.400 0.054 0.000 2.219 25 D HA -0.043 4.597 4.640 -0.000 0.000 0.205 25 D C 2.224 178.563 176.300 0.065 0.000 0.970 25 D CA 1.043 55.065 54.000 0.036 0.000 0.851 25 D CB -0.105 40.703 40.800 0.013 0.000 0.943 25 D HN 0.432 nan 8.370 nan 0.000 0.488 26 N N 0.654 119.399 118.700 0.075 0.000 2.381 26 N HA -0.085 4.655 4.740 -0.000 0.000 0.182 26 N C 0.760 176.299 175.510 0.048 0.000 1.025 26 N CA 0.623 53.708 53.050 0.058 0.000 0.888 26 N CB 0.035 38.556 38.487 0.055 0.000 0.965 26 N HN 0.166 nan 8.380 nan 0.000 0.438 27 D N 0.071 120.517 120.400 0.076 0.000 2.340 27 D HA 0.039 4.679 4.640 -0.000 0.000 0.220 27 D C 0.124 176.412 176.300 -0.019 0.000 1.039 27 D CA 0.138 54.132 54.000 -0.009 0.000 0.866 27 D CB 0.340 41.094 40.800 -0.078 0.000 0.913 27 D HN 0.201 nan 8.370 nan 0.000 0.523 28 R N 0.532 121.082 120.500 0.083 0.000 2.491 28 R HA 0.350 4.689 4.340 -0.000 0.000 0.283 28 R C -0.417 175.891 176.300 0.012 0.000 1.072 28 R CA -0.040 56.104 56.100 0.073 0.000 1.048 28 R CB 1.608 31.958 30.300 0.083 0.000 0.983 28 R HN -0.187 nan 8.270 nan 0.000 0.450 29 V N 1.919 121.830 119.914 -0.006 0.000 2.638 29 V HA 0.700 4.819 4.120 -0.000 0.000 0.306 29 V C 0.003 176.087 176.094 -0.017 0.000 1.052 29 V CA -0.130 62.155 62.300 -0.024 0.000 0.885 29 V CB 1.929 33.720 31.823 -0.053 0.000 0.999 29 V HN 1.049 nan 8.190 nan 0.000 0.424 30 G N 3.859 112.647 108.800 -0.020 0.000 2.770 30 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.686 30 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.686 30 G C -0.984 173.900 174.900 -0.028 0.000 1.180 30 G CA -0.641 44.451 45.100 -0.014 0.000 0.767 30 G HN 0.805 nan 8.290 nan 0.000 0.646 31 K N 2.651 123.039 120.400 -0.020 0.000 2.276 31 K HA 0.477 4.797 4.320 -0.000 0.000 0.285 31 K C -1.357 175.245 176.600 0.003 0.000 1.062 31 K CA -1.501 54.762 56.287 -0.039 0.000 0.918 31 K CB 0.798 33.286 32.500 -0.021 0.000 1.055 31 K HN 0.422 nan 8.250 nan 0.000 0.477 32 P HA 0.089 nan 4.420 nan 0.000 0.271 32 P C -0.788 176.478 177.300 -0.056 0.000 1.233 32 P CA -0.097 62.924 63.100 -0.132 0.000 0.789 32 P CB 0.278 31.799 31.700 -0.297 0.000 0.951 33 F N -1.611 118.111 119.950 -0.380 0.000 2.726 33 F HA 0.718 5.245 4.527 -0.000 0.000 0.324 33 F C -1.588 173.881 175.800 -0.552 0.000 1.140 33 F CA -1.581 56.222 58.000 -0.328 0.000 0.964 33 F CB 0.836 39.785 39.000 -0.086 0.000 1.399 33 F HN 0.129 nan 8.300 nan 0.000 0.491 34 Y N 0.166 120.545 120.300 0.132 0.000 2.373 34 Y HA 0.554 5.103 4.550 -0.001 0.000 0.336 34 Y C -0.251 175.732 175.900 0.137 0.000 0.979 34 Y CA -1.106 57.011 58.100 0.028 0.000 1.080 34 Y CB 2.073 40.560 38.460 0.044 0.000 1.190 34 Y HN 0.782 nan 8.280 nan 0.000 0.446 35 S N 2.928 118.751 115.700 0.204 0.000 2.438 35 S HA 0.145 4.615 4.470 -0.000 0.000 0.316 35 S C 0.613 175.327 174.600 0.189 0.000 1.084 35 S CA -0.508 57.837 58.200 0.241 0.000 1.107 35 S CB 0.194 63.529 63.200 0.224 0.000 0.981 35 S HN 0.704 nan 8.310 nan 0.000 0.466 36 Y N 5.424 125.732 120.300 0.014 0.000 2.165 36 Y HA -0.147 4.403 4.550 -0.000 0.000 0.286 36 Y C 1.129 176.900 175.900 -0.215 0.000 1.155 36 Y CA 1.906 59.897 58.100 -0.182 0.000 1.164 36 Y CB -0.228 37.999 38.460 -0.388 0.000 0.978 36 Y HN 0.846 nan 8.280 nan 0.000 0.513 37 W N -0.753 120.578 121.300 0.052 0.000 2.409 37 W HA -0.103 4.557 4.660 -0.001 0.000 0.299 37 W C 2.228 178.716 176.519 -0.051 0.000 1.203 37 W CA 0.715 58.039 57.345 -0.035 0.000 1.298 37 W CB -0.761 28.739 29.460 0.067 0.000 1.127 37 W HN 0.098 nan 8.180 nan 0.000 0.528 38 L N 0.800 122.141 121.223 0.197 0.000 2.046 38 L HA 0.022 4.362 4.340 -0.000 0.000 0.208 38 L C 2.269 179.162 176.870 0.039 0.000 1.077 38 L CA 2.332 57.237 54.840 0.107 0.000 0.747 38 L CB -1.270 40.841 42.059 0.087 0.000 0.896 38 L HN 0.023 nan 8.230 nan 0.000 0.432 39 G N -1.440 107.354 108.800 -0.009 0.000 2.708 39 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.210 39 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.210 39 G C 1.592 176.436 174.900 -0.092 0.000 1.141 39 G CA 0.330 45.403 45.100 -0.045 0.000 0.788 39 G HN 0.376 nan 8.290 nan 0.000 0.531 40 K N -0.261 120.081 120.400 -0.096 0.000 2.137 40 K HA 0.088 4.408 4.320 -0.000 0.000 0.202 40 K C 1.509 178.151 176.600 0.070 0.000 1.052 40 K CA 0.822 57.090 56.287 -0.033 0.000 0.961 40 K CB 0.121 32.616 32.500 -0.010 0.000 0.741 40 K HN 0.544 nan 8.250 nan 0.000 0.452 41 I N -3.601 117.007 120.570 0.064 0.000 3.947 41 I HA 0.372 4.542 4.170 -0.000 0.000 0.327 41 I C 0.316 176.460 176.117 0.044 0.000 1.519 41 I CA -0.586 60.756 61.300 0.070 0.000 1.122 41 I CB 1.523 39.568 38.000 0.075 0.000 1.146 41 I HN -0.046 nan 8.210 nan 0.000 0.442 42 G N -0.367 108.451 108.800 0.031 0.000 2.578 42 G HA2 0.211 4.171 3.960 -0.000 0.000 0.302 42 G HA3 0.211 4.171 3.960 -0.000 0.000 0.302 42 G C -2.066 172.843 174.900 0.016 0.000 1.243 42 G CA -0.524 44.591 45.100 0.025 0.000 0.843 42 G HN 0.027 nan 8.290 nan 0.000 0.486 43 D N 0.331 120.741 120.400 0.017 0.000 2.256 43 D HA 0.489 5.128 4.640 -0.000 0.000 0.250 43 D C 1.293 177.605 176.300 0.020 0.000 1.093 43 D CA 0.231 54.243 54.000 0.020 0.000 0.882 43 D CB 1.937 42.748 40.800 0.018 0.000 1.185 43 D HN 0.421 nan 8.370 nan 0.000 0.437 44 A N 3.981 126.836 122.820 0.058 0.000 2.014 44 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 44 A C 1.245 178.855 177.584 0.042 0.000 1.163 44 A CA 0.598 52.692 52.037 0.095 0.000 0.652 44 A CB -0.209 18.895 19.000 0.173 0.000 0.808 44 A HN 0.702 nan 8.150 nan 0.000 0.449 45 Q N 0.522 120.331 119.800 0.016 0.000 2.271 45 Q HA 0.359 4.699 4.340 -0.000 0.000 0.273 45 Q C -1.191 174.587 176.000 -0.370 0.000 1.051 45 Q CA 0.152 55.776 55.803 -0.297 0.000 0.901 45 Q CB 0.183 28.839 28.738 -0.137 0.000 1.174 45 Q HN 0.555 nan 8.270 nan 0.000 0.385 46 I N 4.039 124.214 120.570 -0.659 0.000 2.378 46 I HA 0.532 4.701 4.170 -0.000 0.000 0.291 46 I C 0.572 176.373 176.117 -0.527 0.000 0.992 46 I CA -0.347 60.566 61.300 -0.646 0.000 1.154 46 I CB 1.497 38.873 38.000 -1.039 0.000 1.315 46 I HN 0.915 nan 8.210 nan 0.000 0.448 47 G N 6.899 115.552 108.800 -0.245 0.000 2.829 47 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.628 47 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.628 47 G C -3.082 171.747 174.900 -0.119 0.000 1.412 47 G CA -1.018 44.011 45.100 -0.118 0.000 0.864 47 G HN 0.472 nan 8.290 nan 0.000 0.544 48 P HA 0.664 nan 4.420 nan 0.000 0.281 48 P C -0.077 177.232 177.300 0.016 0.000 1.264 48 P CA -0.783 62.307 63.100 -0.017 0.000 0.824 48 P CB 1.471 33.161 31.700 -0.017 0.000 1.092 49 I N 0.681 121.273 120.570 0.035 0.000 2.783 49 I HA 0.340 4.510 4.170 -0.000 0.000 0.312 49 I C -0.556 175.618 176.117 0.096 0.000 0.988 49 I CA -1.205 60.137 61.300 0.071 0.000 1.182 49 I CB 1.061 39.108 38.000 0.077 0.000 1.368 49 I HN 0.273 nan 8.210 nan 0.000 0.511 50 Y N 5.380 125.666 120.300 -0.025 0.000 2.342 50 Y HA 0.400 4.950 4.550 -0.000 0.000 0.334 50 Y C -0.211 175.673 175.900 -0.028 0.000 1.067 50 Y CA -0.383 57.691 58.100 -0.043 0.000 1.128 50 Y CB 1.181 39.592 38.460 -0.082 0.000 1.200 50 Y HN 0.544 nan 8.280 nan 0.000 0.464 51 L N 4.147 124.971 121.223 -0.665 0.000 2.040 51 L HA 0.419 4.759 4.340 -0.000 0.000 0.208 51 L C 0.881 177.270 176.870 -0.802 0.000 1.186 51 L CA 0.565 55.070 54.840 -0.557 0.000 1.017 51 L CB -0.673 41.178 42.059 -0.345 0.000 1.011 51 L HN 0.998 nan 8.230 nan 0.000 0.561 52 G N -1.558 106.815 108.800 -0.712 0.000 2.731 52 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.686 52 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.686 52 G C 0.440 175.286 174.900 -0.090 0.000 1.395 52 G CA -0.154 44.735 45.100 -0.352 0.000 0.870 52 G HN 0.685 nan 8.290 nan 0.000 0.591 53 A N 0.771 123.606 122.820 0.024 0.000 1.933 53 A HA 0.117 4.437 4.320 -0.000 0.000 0.218 53 A C 2.786 180.418 177.584 0.081 0.000 1.175 53 A CA 3.093 55.158 52.037 0.046 0.000 0.628 53 A CB -0.721 18.318 19.000 0.065 0.000 0.814 53 A HN 2.345 nan 8.150 nan 0.000 0.444 54 S N -0.725 115.047 115.700 0.119 0.000 2.453 54 S HA 0.099 4.569 4.470 -0.000 0.000 0.231 54 S C 1.899 176.596 174.600 0.160 0.000 1.005 54 S CA 1.028 59.318 58.200 0.150 0.000 0.949 54 S CB -0.720 62.572 63.200 0.153 0.000 0.774 54 S HN 0.612 nan 8.310 nan 0.000 0.510 55 G N 2.201 111.073 108.800 0.119 0.000 2.404 55 G HA2 0.035 3.995 3.960 -0.000 0.000 0.214 55 G HA3 0.035 3.995 3.960 -0.000 0.000 0.214 55 G C 1.369 176.455 174.900 0.309 0.000 1.189 55 G CA 0.701 45.920 45.100 0.200 0.000 0.789 55 G HN 0.516 nan 8.290 nan 0.000 0.533 56 I N 1.689 122.341 120.570 0.136 0.000 2.163 56 I HA -0.238 3.932 4.170 -0.000 0.000 0.243 56 I C 3.326 179.488 176.117 0.075 0.000 1.085 56 I CA 1.086 62.441 61.300 0.092 0.000 1.347 56 I CB -0.239 37.751 38.000 -0.016 0.000 1.044 56 I HN 0.243 nan 8.210 nan 0.000 0.408 57 A N 0.768 123.603 122.820 0.025 0.000 1.892 57 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 57 A C 2.530 180.071 177.584 -0.072 0.000 1.188 57 A CA 2.287 54.247 52.037 -0.128 0.000 0.631 57 A CB -1.011 18.038 19.000 0.081 0.000 0.822 57 A HN 0.470 nan 8.150 nan 0.000 0.447 58 A N -1.879 121.068 122.820 0.212 0.000 1.972 58 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 58 A C 1.943 179.592 177.584 0.109 0.000 1.169 58 A CA 1.427 53.627 52.037 0.271 0.000 0.635 58 A CB -0.649 18.624 19.000 0.456 0.000 0.810 58 A HN 0.484 nan 8.150 nan 0.000 0.446 59 F N -0.279 119.719 119.950 0.080 0.000 2.367 59 F HA 0.063 4.590 4.527 -0.000 0.000 0.298 59 F C 2.600 178.369 175.800 -0.052 0.000 1.094 59 F CA 0.792 58.806 58.000 0.023 0.000 1.409 59 F CB -0.059 38.957 39.000 0.027 0.000 1.064 59 F HN 0.271 nan 8.300 nan 0.000 0.528 60 A N -0.255 122.564 122.820 -0.003 0.000 1.855 60 A HA -0.087 4.232 4.320 -0.000 0.000 0.213 60 A C 1.848 179.374 177.584 -0.097 0.000 1.195 60 A CA 1.245 53.186 52.037 -0.159 0.000 0.610 60 A CB -1.093 17.668 19.000 -0.398 0.000 0.837 60 A HN 0.260 nan 8.150 nan 0.000 0.444 61 F N 0.594 120.621 119.950 0.127 0.000 2.259 61 F HA 0.085 4.612 4.527 -0.001 0.000 0.298 61 F C 2.584 178.431 175.800 0.078 0.000 1.088 61 F CA 0.349 58.454 58.000 0.176 0.000 1.358 61 F CB -1.232 37.928 39.000 0.268 0.000 1.040 61 F HN 0.252 nan 8.300 nan 0.000 0.505 62 G N -0.849 108.054 108.800 0.172 0.000 2.408 62 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 62 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 62 G C 1.873 176.755 174.900 -0.030 0.000 1.150 62 G CA 1.024 46.138 45.100 0.024 0.000 0.776 62 G HN 0.342 nan 8.290 nan 0.000 0.542 63 S N 0.394 116.085 115.700 -0.014 0.000 2.368 63 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 63 S C 2.592 177.146 174.600 -0.077 0.000 1.029 63 S CA 1.659 59.844 58.200 -0.025 0.000 0.988 63 S CB -0.382 62.826 63.200 0.013 0.000 0.838 63 S HN 0.457 nan 8.310 nan 0.000 0.462 64 T N 2.565 117.048 114.554 -0.117 0.000 2.708 64 T HA -0.043 4.306 4.350 -0.000 0.000 0.266 64 T C 2.169 176.704 174.700 -0.275 0.000 1.037 64 T CA 1.216 63.150 62.100 -0.277 0.000 1.146 64 T CB -0.576 67.958 68.868 -0.558 0.000 0.865 64 T HN 0.447 nan 8.240 nan 0.000 0.435 65 A N 1.412 124.129 122.820 -0.172 0.000 1.851 65 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 65 A C 2.325 179.791 177.584 -0.197 0.000 1.195 65 A CA 1.514 53.462 52.037 -0.148 0.000 0.622 65 A CB -0.989 17.948 19.000 -0.105 0.000 0.831 65 A HN 0.493 nan 8.150 nan 0.000 0.444 66 I N -0.890 119.587 120.570 -0.155 0.000 2.163 66 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 66 I C 2.417 178.487 176.117 -0.078 0.000 1.085 66 I CA 1.377 62.603 61.300 -0.122 0.000 1.347 66 I CB -0.264 37.692 38.000 -0.075 0.000 1.044 66 I HN 0.395 nan 8.210 nan 0.000 0.408 67 L N 0.758 121.937 121.223 -0.074 0.000 2.131 67 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 67 L C 2.221 179.066 176.870 -0.041 0.000 1.092 67 L CA 1.808 56.623 54.840 -0.042 0.000 0.759 67 L CB -0.445 41.577 42.059 -0.062 0.000 0.903 67 L HN 0.149 nan 8.230 nan 0.000 0.435 68 I N -1.076 119.428 120.570 -0.110 0.000 2.202 68 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 68 I C 2.323 178.402 176.117 -0.063 0.000 1.091 68 I CA 1.438 62.660 61.300 -0.130 0.000 1.368 68 I CB -0.250 37.705 38.000 -0.074 0.000 1.058 68 I HN 0.185 nan 8.210 nan 0.000 0.410 69 I N 0.479 120.994 120.570 -0.091 0.000 2.179 69 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 69 I C 2.444 178.574 176.117 0.023 0.000 1.088 69 I CA 1.545 62.804 61.300 -0.068 0.000 1.357 69 I CB -0.404 37.477 38.000 -0.199 0.000 1.051 69 I HN 0.176 nan 8.210 nan 0.000 0.409 70 L N -0.529 120.725 121.223 0.052 0.000 2.083 70 L HA -0.226 4.113 4.340 -0.000 0.000 0.209 70 L C 2.554 179.459 176.870 0.059 0.000 1.083 70 L CA 1.410 56.322 54.840 0.120 0.000 0.752 70 L CB -0.523 41.606 42.059 0.117 0.000 0.899 70 L HN 0.186 nan 8.230 nan 0.000 0.433 71 F N 0.798 120.692 119.950 -0.094 0.000 2.146 71 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 71 F C 2.476 178.184 175.800 -0.153 0.000 1.096 71 F CA 1.528 59.454 58.000 -0.123 0.000 1.275 71 F CB -0.137 38.756 39.000 -0.179 0.000 1.008 71 F HN 0.115 nan 8.300 nan 0.000 0.480 72 N N -0.096 118.660 118.700 0.094 0.000 2.309 72 N HA -0.144 4.595 4.740 -0.000 0.000 0.182 72 N C 1.852 177.362 175.510 -0.000 0.000 1.018 72 N CA 1.288 54.365 53.050 0.045 0.000 0.876 72 N CB -0.144 38.395 38.487 0.087 0.000 0.972 72 N HN 0.398 nan 8.380 nan 0.000 0.434 73 M N 0.652 120.258 119.600 0.011 0.000 2.098 73 M HA -0.049 4.431 4.480 -0.000 0.000 0.262 73 M C 2.438 178.735 176.300 -0.005 0.000 1.072 73 M CA 1.124 56.454 55.300 0.050 0.000 1.133 73 M CB -0.237 32.449 32.600 0.143 0.000 1.344 73 M HN 0.080 nan 8.290 nan 0.000 0.414 74 A N 0.582 123.318 122.820 -0.140 0.000 1.917 74 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 74 A C 2.328 179.340 177.584 -0.953 0.000 1.182 74 A CA 2.176 53.935 52.037 -0.463 0.000 0.633 74 A CB -1.099 17.502 19.000 -0.665 0.000 0.819 74 A HN 0.541 nan 8.150 nan 0.000 0.448 75 A N -0.595 121.621 122.820 -1.007 0.000 1.883 75 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 75 A C 2.015 179.405 177.584 -0.324 0.000 1.186 75 A CA 1.914 53.436 52.037 -0.859 0.000 0.624 75 A CB -0.627 18.221 19.000 -0.253 0.000 0.822 75 A HN 0.667 nan 8.150 nan 0.000 0.444 76 E N -0.244 119.874 120.200 -0.138 0.000 2.209 76 E HA -0.127 4.222 4.350 -0.000 0.000 0.196 76 E C 1.026 177.647 176.600 0.035 0.000 0.993 76 E CA 1.434 57.845 56.400 0.017 0.000 0.819 76 E CB -0.093 29.658 29.700 0.084 0.000 0.745 76 E HN 0.572 nan 8.360 nan 0.000 0.477 77 V N -1.874 118.035 119.914 -0.008 0.000 3.039 77 V HA 0.141 4.261 4.120 -0.000 0.000 0.369 77 V C 0.396 176.543 176.094 0.088 0.000 1.344 77 V CA -0.064 62.272 62.300 0.060 0.000 1.270 77 V CB -0.450 31.436 31.823 0.104 0.000 1.284 77 V HN 0.346 nan 8.190 nan 0.000 0.518 78 H N 1.126 120.169 119.070 -0.044 0.000 2.529 78 H HA -0.289 4.267 4.556 -0.000 0.000 0.319 78 H C 0.242 175.686 175.328 0.194 0.000 1.072 78 H CA 1.140 57.240 56.048 0.086 0.000 1.126 78 H CB -1.034 28.798 29.762 0.116 0.000 1.474 78 H HN 0.787 nan 8.280 nan 0.000 0.406 79 F N -1.530 118.348 119.950 -0.120 0.000 3.074 79 F HA -0.243 4.284 4.527 -0.000 0.000 0.289 79 F C 0.758 176.495 175.800 -0.106 0.000 0.863 79 F CA 1.423 59.310 58.000 -0.188 0.000 1.121 79 F CB -1.161 37.654 39.000 -0.309 0.000 1.169 79 F HN 0.378 nan 8.300 nan 0.000 0.570 80 D N 1.113 121.565 120.400 0.087 0.000 2.396 80 D HA 0.192 4.832 4.640 -0.000 0.000 0.225 80 D C -1.545 174.836 176.300 0.135 0.000 1.121 80 D CA -1.648 52.416 54.000 0.107 0.000 0.853 80 D CB 1.456 42.330 40.800 0.124 0.000 1.043 80 D HN -0.050 nan 8.370 nan 0.000 0.500 81 P HA -0.123 nan 4.420 nan 0.000 0.216 81 P C 1.530 178.968 177.300 0.229 0.000 1.150 81 P CA 0.323 63.510 63.100 0.145 0.000 0.837 81 P CB 0.376 32.114 31.700 0.063 0.000 0.786 82 L N -0.499 120.814 121.223 0.151 0.000 2.109 82 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 82 L C 1.935 178.920 176.870 0.191 0.000 1.086 82 L CA 1.886 56.811 54.840 0.141 0.000 0.760 82 L CB -1.102 41.000 42.059 0.071 0.000 0.910 82 L HN -0.127 nan 8.230 nan 0.000 0.437 83 Q N -1.551 118.356 119.800 0.177 0.000 2.482 83 Q HA -0.077 4.262 4.340 -0.000 0.000 0.209 83 Q C 1.788 177.926 176.000 0.230 0.000 0.961 83 Q CA 0.646 56.547 55.803 0.164 0.000 0.945 83 Q CB -0.085 28.727 28.738 0.122 0.000 1.012 83 Q HN 0.564 nan 8.270 nan 0.000 0.515 84 F N -0.408 119.629 119.950 0.145 0.000 2.220 84 F HA -0.046 4.481 4.527 -0.000 0.000 0.290 84 F C 1.827 177.786 175.800 0.265 0.000 1.080 84 F CA 0.424 58.534 58.000 0.183 0.000 1.318 84 F CB -0.257 38.826 39.000 0.138 0.000 1.063 84 F HN -0.008 nan 8.300 nan 0.000 0.498 85 F N 1.474 121.478 119.950 0.090 0.000 2.134 85 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 85 F C 2.765 178.554 175.800 -0.020 0.000 1.097 85 F CA 2.023 60.003 58.000 -0.034 0.000 1.264 85 F CB -0.443 38.585 39.000 0.046 0.000 1.001 85 F HN -0.095 nan 8.300 nan 0.000 0.479 86 R N 0.203 120.828 120.500 0.209 0.000 2.062 86 R HA -0.134 4.206 4.340 -0.000 0.000 0.231 86 R C 1.753 178.095 176.300 0.069 0.000 1.136 86 R CA 1.922 58.091 56.100 0.116 0.000 0.948 86 R CB -0.382 29.977 30.300 0.098 0.000 0.845 86 R HN 0.381 nan 8.270 nan 0.000 0.430 87 Q N -0.496 119.360 119.800 0.094 0.000 2.319 87 Q HA -0.010 4.330 4.340 -0.000 0.000 0.202 87 Q C 1.354 177.553 176.000 0.332 0.000 0.896 87 Q CA -0.157 55.735 55.803 0.148 0.000 0.942 87 Q CB 0.171 28.954 28.738 0.076 0.000 1.083 87 Q HN 0.277 nan 8.270 nan 0.000 0.510 88 F N 0.841 120.809 119.950 0.030 0.000 2.087 88 F HA -0.302 4.224 4.527 -0.000 0.000 0.299 88 F C 1.451 177.344 175.800 0.156 0.000 1.100 88 F CA 1.511 59.455 58.000 -0.094 0.000 1.226 88 F CB -0.055 38.719 39.000 -0.376 0.000 0.983 88 F HN 0.034 nan 8.300 nan 0.000 0.479 89 F N -0.448 119.549 119.950 0.078 0.000 2.202 89 F HA -0.231 4.296 4.527 -0.000 0.000 0.301 89 F C 2.193 177.840 175.800 -0.255 0.000 1.082 89 F CA 1.088 58.874 58.000 -0.355 0.000 1.313 89 F CB -1.093 37.539 39.000 -0.613 0.000 1.024 89 F HN 0.165 nan 8.300 nan 0.000 0.495 90 W N -0.090 121.385 121.300 0.292 0.000 2.737 90 W HA 0.145 4.805 4.660 -0.000 0.000 0.262 90 W C 0.519 177.116 176.519 0.129 0.000 1.282 90 W CA 0.013 57.568 57.345 0.351 0.000 1.386 90 W CB -0.338 29.307 29.460 0.308 0.000 1.099 90 W HN -0.195 nan 8.180 nan 0.000 0.621 91 L N 0.500 121.831 121.223 0.181 0.000 2.467 91 L HA 0.444 4.783 4.340 -0.000 0.000 0.270 91 L C 0.748 177.556 176.870 -0.104 0.000 1.205 91 L CA 0.428 55.288 54.840 0.034 0.000 0.828 91 L CB -0.071 41.950 42.059 -0.064 0.000 1.101 91 L HN -0.196 nan 8.230 nan 0.000 0.479 92 G N 1.823 110.571 108.800 -0.086 0.000 2.623 92 G HA2 0.519 4.479 3.960 -0.000 0.000 0.290 92 G HA3 0.519 4.479 3.960 -0.000 0.000 0.290 92 G C -2.274 172.505 174.900 -0.202 0.000 1.437 92 G CA -0.593 44.346 45.100 -0.268 0.000 0.798 92 G HN 0.329 nan 8.290 nan 0.000 0.488 93 L N 0.612 121.756 121.223 -0.132 0.000 2.319 93 L HA 0.754 5.094 4.340 -0.000 0.000 0.281 93 L C -1.450 175.467 176.870 0.079 0.000 1.005 93 L CA -1.271 53.636 54.840 0.113 0.000 0.828 93 L CB 0.682 42.931 42.059 0.317 0.000 1.227 93 L HN 0.516 nan 8.230 nan 0.000 0.415 94 Y N 5.973 126.374 120.300 0.169 0.000 2.387 94 Y HA 0.613 5.162 4.550 -0.000 0.000 0.330 94 Y C -1.918 173.770 175.900 -0.353 0.000 1.133 94 Y CA -1.974 56.088 58.100 -0.064 0.000 1.152 94 Y CB 1.097 39.545 38.460 -0.020 0.000 1.215 94 Y HN 0.538 nan 8.280 nan 0.000 0.466 95 P HA 0.075 nan 4.420 nan 0.000 0.272 95 P C -2.657 174.464 177.300 -0.298 0.000 1.240 95 P CA -1.549 60.934 63.100 -1.028 0.000 0.791 95 P CB 0.003 30.962 31.700 -1.234 0.000 0.978 96 P HA 0.003 nan 4.420 nan 0.000 0.265 96 P C 0.494 177.800 177.300 0.009 0.000 1.187 96 P CA 0.471 63.605 63.100 0.055 0.000 0.766 96 P CB 0.673 32.526 31.700 0.256 0.000 0.820 97 K N 1.385 121.795 120.400 0.016 0.000 2.166 97 K HA 0.154 4.474 4.320 -0.000 0.000 0.201 97 K C 1.093 177.647 176.600 -0.076 0.000 1.052 97 K CA 0.396 56.664 56.287 -0.033 0.000 0.969 97 K CB 0.148 32.627 32.500 -0.036 0.000 0.761 97 K HN 0.521 nan 8.250 nan 0.000 0.459 98 A N 1.602 124.347 122.820 -0.124 0.000 2.316 98 A HA 0.167 4.486 4.320 -0.000 0.000 0.284 98 A C -0.437 176.788 177.584 -0.598 0.000 1.115 98 A CA -0.269 51.555 52.037 -0.354 0.000 0.812 98 A CB 0.669 19.413 19.000 -0.426 0.000 1.064 98 A HN 0.099 nan 8.150 nan 0.000 0.489 99 Q N 0.619 120.116 119.800 -0.504 0.000 2.307 99 Q HA 0.406 4.746 4.340 -0.000 0.000 0.259 99 Q C -1.482 174.226 176.000 -0.486 0.000 0.998 99 Q CA 0.725 56.310 55.803 -0.364 0.000 0.923 99 Q CB 0.136 28.766 28.738 -0.179 0.000 1.196 99 Q HN 0.617 nan 8.270 nan 0.000 0.416 100 Y N 3.236 123.564 120.300 0.047 0.000 2.682 100 Y HA 0.399 4.948 4.550 -0.000 0.000 0.251 100 Y C 1.316 177.249 175.900 0.055 0.000 1.172 100 Y CA 0.012 58.145 58.100 0.054 0.000 1.186 100 Y CB 0.481 38.983 38.460 0.070 0.000 1.216 100 Y HN 0.908 nan 8.280 nan 0.000 0.540 101 G N 1.032 109.901 108.800 0.115 0.000 2.591 101 G HA2 -0.351 3.608 3.960 -0.000 0.000 0.298 101 G HA3 -0.351 3.608 3.960 -0.000 0.000 0.298 101 G C 0.956 175.895 174.900 0.064 0.000 1.195 101 G CA 0.727 45.860 45.100 0.055 0.000 0.989 101 G HN 0.112 nan 8.290 nan 0.000 0.551 102 M N 2.482 122.105 119.600 0.039 0.000 2.441 102 M HA 0.242 4.722 4.480 -0.000 0.000 0.244 102 M C 1.824 178.270 176.300 0.244 0.000 1.122 102 M CA 0.728 56.041 55.300 0.021 0.000 1.041 102 M CB -0.536 32.016 32.600 -0.081 0.000 1.438 102 M HN 0.803 nan 8.290 nan 0.000 0.484 103 G N 1.299 110.222 108.800 0.205 0.000 2.414 103 G HA2 0.235 4.195 3.960 -0.000 0.000 0.236 103 G HA3 0.235 4.195 3.960 -0.000 0.000 0.236 103 G C 0.115 175.130 174.900 0.191 0.000 1.293 103 G CA -0.498 44.705 45.100 0.171 0.000 0.869 103 G HN 0.340 nan 8.290 nan 0.000 0.556 104 I N 4.138 124.761 120.570 0.088 0.000 2.752 104 I HA 0.003 4.173 4.170 -0.000 0.000 0.286 104 I C -1.191 174.848 176.117 -0.131 0.000 1.180 104 I CA -0.903 60.384 61.300 -0.023 0.000 1.404 104 I CB 0.466 38.421 38.000 -0.076 0.000 1.389 104 I HN 0.349 nan 8.210 nan 0.000 0.549 105 P HA 0.287 nan 4.420 nan 0.000 0.274 105 P C -2.592 174.476 177.300 -0.385 0.000 1.237 105 P CA -1.577 61.301 63.100 -0.370 0.000 0.793 105 P CB -0.196 31.422 31.700 -0.136 0.000 0.977 106 P HA 0.121 nan 4.420 nan 0.000 0.268 106 P C 1.211 178.325 177.300 -0.312 0.000 1.205 106 P CA 0.019 62.889 63.100 -0.383 0.000 0.771 106 P CB 0.343 31.742 31.700 -0.502 0.000 0.858 107 L N 1.890 122.983 121.223 -0.217 0.000 2.127 107 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 107 L C 2.467 179.394 176.870 0.094 0.000 1.089 107 L CA 1.468 56.166 54.840 -0.237 0.000 0.757 107 L CB -0.844 40.997 42.059 -0.363 0.000 0.899 107 L HN 0.652 nan 8.230 nan 0.000 0.434 108 H N -1.998 117.158 119.070 0.144 0.000 2.502 108 H HA -0.058 4.497 4.556 -0.000 0.000 0.283 108 H C 0.198 175.644 175.328 0.197 0.000 1.015 108 H CA 0.915 57.093 56.048 0.216 0.000 1.298 108 H CB 0.104 29.967 29.762 0.168 0.000 1.411 108 H HN 0.212 nan 8.280 nan 0.000 0.556 109 D N -0.576 119.584 120.400 -0.400 0.000 2.749 109 D HA 0.262 4.902 4.640 -0.000 0.000 0.338 109 D C 0.848 177.126 176.300 -0.037 0.000 1.236 109 D CA 0.328 54.229 54.000 -0.165 0.000 0.845 109 D CB -0.138 40.530 40.800 -0.220 0.000 1.080 109 D HN 0.613 nan 8.370 nan 0.000 0.497 110 G N -0.034 108.807 108.800 0.067 0.000 2.201 110 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.212 110 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.212 110 G C 1.230 176.221 174.900 0.152 0.000 0.994 110 G CA 0.194 45.373 45.100 0.131 0.000 0.644 110 G HN 0.540 nan 8.290 nan 0.000 0.508 111 G N 0.118 108.909 108.800 -0.015 0.000 2.433 111 G HA2 -0.054 3.905 3.960 -0.000 0.000 0.216 111 G HA3 -0.054 3.905 3.960 -0.000 0.000 0.216 111 G C 1.441 176.264 174.900 -0.127 0.000 1.186 111 G CA 1.394 46.389 45.100 -0.175 0.000 0.779 111 G HN 0.540 nan 8.290 nan 0.000 0.543 112 W N -0.610 120.750 121.300 0.100 0.000 2.392 112 W HA 0.070 4.730 4.660 -0.001 0.000 0.279 112 W C 2.228 178.843 176.519 0.161 0.000 1.225 112 W CA 0.095 57.505 57.345 0.108 0.000 1.233 112 W CB -0.184 29.350 29.460 0.125 0.000 1.122 112 W HN 0.355 nan 8.180 nan 0.000 0.561 113 W N 0.419 121.870 121.300 0.252 0.000 2.378 113 W HA -0.215 4.445 4.660 -0.000 0.000 0.313 113 W C 2.249 178.856 176.519 0.148 0.000 1.197 113 W CA 1.518 59.016 57.345 0.255 0.000 1.304 113 W CB -0.946 28.613 29.460 0.163 0.000 1.148 113 W HN -0.172 nan 8.180 nan 0.000 0.494 114 L N 1.065 122.272 121.223 -0.026 0.000 2.079 114 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 114 L C 2.405 179.061 176.870 -0.357 0.000 1.081 114 L CA 2.420 56.970 54.840 -0.483 0.000 0.752 114 L CB -1.076 40.705 42.059 -0.464 0.000 0.896 114 L HN 0.272 nan 8.230 nan 0.000 0.433 115 M N -1.646 117.865 119.600 -0.147 0.000 2.200 115 M HA -0.082 4.398 4.480 -0.000 0.000 0.265 115 M C 2.080 178.448 176.300 0.114 0.000 1.066 115 M CA 1.500 56.783 55.300 -0.028 0.000 1.127 115 M CB -0.069 32.562 32.600 0.052 0.000 1.379 115 M HN 0.352 nan 8.290 nan 0.000 0.420 116 A N -0.115 122.746 122.820 0.068 0.000 2.015 116 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 116 A C 2.155 179.640 177.584 -0.165 0.000 1.163 116 A CA 1.663 53.666 52.037 -0.057 0.000 0.646 116 A CB -1.323 17.527 19.000 -0.251 0.000 0.806 116 A HN 0.615 nan 8.150 nan 0.000 0.448 117 G N -0.388 108.292 108.800 -0.199 0.000 2.421 117 G HA2 -0.031 3.928 3.960 -0.000 0.000 0.217 117 G HA3 -0.031 3.928 3.960 -0.000 0.000 0.217 117 G C 1.449 176.221 174.900 -0.214 0.000 1.143 117 G CA 1.011 45.986 45.100 -0.209 0.000 0.784 117 G HN 0.480 nan 8.290 nan 0.000 0.541 118 L N -0.524 120.542 121.223 -0.263 0.000 2.056 118 L HA 0.212 4.552 4.340 -0.000 0.000 0.207 118 L C 2.400 179.052 176.870 -0.363 0.000 1.078 118 L CA 1.549 56.182 54.840 -0.346 0.000 0.749 118 L CB -0.455 41.320 42.059 -0.472 0.000 0.901 118 L HN 0.168 nan 8.230 nan 0.000 0.433 119 F N -1.021 118.830 119.950 -0.165 0.000 2.325 119 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 119 F C 2.459 178.224 175.800 -0.060 0.000 1.090 119 F CA 1.510 59.441 58.000 -0.115 0.000 1.392 119 F CB -0.486 38.493 39.000 -0.035 0.000 1.053 119 F HN 0.135 nan 8.300 nan 0.000 0.521 120 M N -0.311 119.323 119.600 0.056 0.000 2.175 120 M HA -0.175 4.305 4.480 -0.000 0.000 0.264 120 M C 1.909 178.213 176.300 0.007 0.000 1.063 120 M CA 1.767 57.077 55.300 0.017 0.000 1.119 120 M CB -0.352 32.234 32.600 -0.024 0.000 1.377 120 M HN 0.050 nan 8.290 nan 0.000 0.415 121 T N 1.418 115.938 114.554 -0.056 0.000 2.777 121 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 121 T C 1.742 176.412 174.700 -0.050 0.000 1.040 121 T CA 1.351 63.407 62.100 -0.073 0.000 1.141 121 T CB -0.414 68.377 68.868 -0.129 0.000 0.868 121 T HN 0.383 nan 8.240 nan 0.000 0.444 122 L N 0.795 121.954 121.223 -0.107 0.000 2.093 122 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 122 L C 2.911 179.898 176.870 0.195 0.000 1.085 122 L CA 0.948 55.717 54.840 -0.118 0.000 0.755 122 L CB -0.551 41.151 42.059 -0.595 0.000 0.904 122 L HN 0.259 nan 8.230 nan 0.000 0.435 123 S N -0.040 115.817 115.700 0.261 0.000 2.355 123 S HA -0.118 4.352 4.470 -0.000 0.000 0.222 123 S C 2.000 176.773 174.600 0.288 0.000 1.031 123 S CA 1.091 59.482 58.200 0.319 0.000 0.993 123 S CB -0.145 63.179 63.200 0.207 0.000 0.859 123 S HN 0.281 nan 8.310 nan 0.000 0.453 124 L N 0.693 122.037 121.223 0.201 0.000 2.083 124 L HA -0.015 4.325 4.340 -0.000 0.000 0.209 124 L C 2.729 179.765 176.870 0.277 0.000 1.083 124 L CA 1.211 56.188 54.840 0.228 0.000 0.752 124 L CB -0.914 41.195 42.059 0.084 0.000 0.899 124 L HN 0.483 nan 8.230 nan 0.000 0.433 125 G N -1.315 107.596 108.800 0.185 0.000 2.422 125 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.218 125 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.218 125 G C 1.725 176.818 174.900 0.322 0.000 1.146 125 G CA 0.896 46.101 45.100 0.175 0.000 0.769 125 G HN 0.332 nan 8.290 nan 0.000 0.547 126 S N -0.744 115.172 115.700 0.361 0.000 2.357 126 S HA -0.074 4.396 4.470 -0.000 0.000 0.221 126 S C 1.795 176.654 174.600 0.432 0.000 1.031 126 S CA 0.676 59.107 58.200 0.386 0.000 0.982 126 S CB -0.383 63.061 63.200 0.407 0.000 0.853 126 S HN 0.611 nan 8.310 nan 0.000 0.458 127 W N 0.647 122.142 121.300 0.324 0.000 2.363 127 W HA -0.178 4.481 4.660 -0.001 0.000 0.296 127 W C 1.911 178.688 176.519 0.431 0.000 1.212 127 W CA 1.009 58.548 57.345 0.323 0.000 1.260 127 W CB -0.457 29.188 29.460 0.309 0.000 1.131 127 W HN 0.466 nan 8.180 nan 0.000 0.530 128 W N 1.243 122.904 121.300 0.601 0.000 2.358 128 W HA -0.208 4.452 4.660 -0.001 0.000 0.303 128 W C 2.194 178.839 176.519 0.209 0.000 1.208 128 W CA 2.342 59.990 57.345 0.505 0.000 1.274 128 W CB -0.755 28.869 29.460 0.273 0.000 1.138 128 W HN -0.260 nan 8.180 nan 0.000 0.515 129 I N 0.485 121.290 120.570 0.392 0.000 2.454 129 I HA -0.270 3.899 4.170 -0.000 0.000 0.254 129 I C 2.656 178.770 176.117 -0.004 0.000 1.156 129 I CA 1.455 62.860 61.300 0.175 0.000 1.433 129 I CB -0.623 37.533 38.000 0.260 0.000 1.082 129 I HN 0.043 nan 8.210 nan 0.000 0.432 130 R N 0.729 121.175 120.500 -0.090 0.000 2.080 130 R HA -0.057 4.283 4.340 -0.000 0.000 0.222 130 R C 2.200 178.276 176.300 -0.372 0.000 1.107 130 R CA 0.980 56.940 56.100 -0.233 0.000 0.980 130 R CB 0.000 30.037 30.300 -0.439 0.000 0.879 130 R HN 0.144 nan 8.270 nan 0.000 0.439 131 V N 0.618 120.252 119.914 -0.467 0.000 2.427 131 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 131 V C 1.929 177.773 176.094 -0.416 0.000 1.051 131 V CA 1.666 63.708 62.300 -0.430 0.000 1.048 131 V CB -0.626 30.974 31.823 -0.372 0.000 0.666 131 V HN 0.370 nan 8.190 nan 0.000 0.456 132 Y N 1.712 121.599 120.300 -0.688 0.000 2.153 132 Y HA -0.231 4.319 4.550 -0.000 0.000 0.289 132 Y C 2.897 178.577 175.900 -0.367 0.000 1.127 132 Y CA 1.939 59.610 58.100 -0.715 0.000 1.131 132 Y CB -0.202 37.525 38.460 -1.222 0.000 0.995 132 Y HN 0.359 nan 8.280 nan 0.000 0.505 133 S N 0.210 115.915 115.700 0.009 0.000 2.382 133 S HA -0.168 4.301 4.470 -0.000 0.000 0.228 133 S C 1.986 176.549 174.600 -0.061 0.000 1.027 133 S CA 0.904 59.203 58.200 0.165 0.000 0.991 133 S CB -0.459 62.928 63.200 0.312 0.000 0.823 133 S HN 0.355 nan 8.310 nan 0.000 0.469 134 R N 1.543 121.893 120.500 -0.250 0.000 2.193 134 R HA 0.188 4.528 4.340 -0.000 0.000 0.229 134 R C 2.467 178.539 176.300 -0.380 0.000 1.110 134 R CA 1.129 56.974 56.100 -0.426 0.000 0.988 134 R CB -1.203 28.834 30.300 -0.439 0.000 0.871 134 R HN 0.635 nan 8.270 nan 0.000 0.458 135 A N 0.869 123.489 122.820 -0.333 0.000 1.874 135 A HA -0.061 4.259 4.320 -0.000 0.000 0.214 135 A C 2.138 179.562 177.584 -0.267 0.000 1.189 135 A CA 0.599 52.455 52.037 -0.302 0.000 0.615 135 A CB -0.176 18.618 19.000 -0.344 0.000 0.830 135 A HN 0.076 nan 8.150 nan 0.000 0.443 136 R N -0.128 120.222 120.500 -0.250 0.000 2.081 136 R HA -0.097 4.242 4.340 -0.000 0.000 0.235 136 R C 2.403 178.654 176.300 -0.081 0.000 1.131 136 R CA 1.353 57.395 56.100 -0.096 0.000 0.960 136 R CB -0.936 29.408 30.300 0.073 0.000 0.856 136 R HN 0.517 nan 8.270 nan 0.000 0.436 137 A N 1.091 123.721 122.820 -0.317 0.000 1.908 137 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 137 A C 2.014 179.358 177.584 -0.400 0.000 1.181 137 A CA 1.173 52.787 52.037 -0.705 0.000 0.627 137 A CB -0.382 17.749 19.000 -1.449 0.000 0.818 137 A HN 0.224 nan 8.150 nan 0.000 0.445 138 L N -0.874 120.153 121.223 -0.327 0.000 2.685 138 L HA 0.280 4.620 4.340 -0.000 0.000 0.233 138 L C 1.386 178.166 176.870 -0.150 0.000 1.173 138 L CA 0.341 55.043 54.840 -0.231 0.000 0.961 138 L CB -0.183 41.737 42.059 -0.232 0.000 1.217 138 L HN 0.548 nan 8.230 nan 0.000 0.478 139 G N 0.630 109.356 108.800 -0.123 0.000 2.198 139 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 139 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 139 G C 0.035 174.890 174.900 -0.074 0.000 1.025 139 G CA 0.158 45.213 45.100 -0.075 0.000 0.769 139 G HN 0.285 nan 8.290 nan 0.000 0.507 140 L N -0.363 120.800 121.223 -0.100 0.000 2.358 140 L HA 0.779 5.118 4.340 -0.000 0.000 0.268 140 L C 1.429 178.257 176.870 -0.070 0.000 1.032 140 L CA -0.735 54.056 54.840 -0.082 0.000 0.805 140 L CB 1.061 43.059 42.059 -0.102 0.000 1.253 140 L HN 0.182 nan 8.230 nan 0.000 0.452 141 G N -0.938 107.867 108.800 0.008 0.000 2.606 141 G HA2 0.331 4.290 3.960 -0.000 0.000 0.252 141 G HA3 0.331 4.290 3.960 -0.000 0.000 0.252 141 G C 0.525 175.405 174.900 -0.033 0.000 1.206 141 G CA 0.017 45.146 45.100 0.048 0.000 0.861 141 G HN 0.704 nan 8.290 nan 0.000 0.561 142 T N -2.512 111.944 114.554 -0.164 0.000 3.223 142 T HA 0.157 4.507 4.350 -0.000 0.000 0.259 142 T C 1.276 175.955 174.700 -0.034 0.000 1.015 142 T CA -0.007 61.935 62.100 -0.264 0.000 0.908 142 T CB -0.307 68.288 68.868 -0.454 0.000 1.054 142 T HN 0.533 nan 8.240 nan 0.000 0.567 143 H N 1.463 120.607 119.070 0.123 0.000 2.353 143 H HA 0.022 4.578 4.556 -0.000 0.000 0.298 143 H C 1.931 177.571 175.328 0.520 0.000 1.103 143 H CA 1.991 58.200 56.048 0.269 0.000 1.293 143 H CB -0.403 29.307 29.762 -0.086 0.000 1.372 143 H HN 0.389 nan 8.280 nan 0.000 0.501 144 I N 0.127 120.924 120.570 0.378 0.000 2.202 144 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 144 I C 2.653 178.942 176.117 0.287 0.000 1.091 144 I CA 0.979 62.466 61.300 0.312 0.000 1.368 144 I CB -0.464 37.613 38.000 0.129 0.000 1.058 144 I HN 0.335 nan 8.210 nan 0.000 0.410 145 A N 0.311 123.178 122.820 0.078 0.000 1.933 145 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 145 A C 1.989 179.815 177.584 0.404 0.000 1.175 145 A CA 1.316 53.350 52.037 -0.005 0.000 0.628 145 A CB -1.044 17.616 19.000 -0.568 0.000 0.814 145 A HN 0.580 nan 8.150 nan 0.000 0.444 146 W N -0.374 121.265 121.300 0.565 0.000 2.436 146 W HA -0.049 4.611 4.660 -0.001 0.000 0.284 146 W C 2.326 179.061 176.519 0.360 0.000 1.225 146 W CA 0.493 58.147 57.345 0.515 0.000 1.271 146 W CB -0.100 29.651 29.460 0.485 0.000 1.114 146 W HN 0.374 nan 8.180 nan 0.000 0.559 147 N N 0.435 119.451 118.700 0.526 0.000 2.216 147 N HA -0.184 4.556 4.740 -0.000 0.000 0.183 147 N C 1.643 177.346 175.510 0.322 0.000 1.017 147 N CA 1.116 54.283 53.050 0.195 0.000 0.861 147 N CB -0.440 38.065 38.487 0.030 0.000 0.986 147 N HN 0.062 nan 8.380 nan 0.000 0.428 148 F N 2.061 122.184 119.950 0.288 0.000 2.134 148 F HA 0.024 4.551 4.527 -0.001 0.000 0.299 148 F C 2.295 178.319 175.800 0.373 0.000 1.097 148 F CA 1.234 59.432 58.000 0.330 0.000 1.264 148 F CB -0.823 38.405 39.000 0.381 0.000 1.001 148 F HN 0.060 nan 8.300 nan 0.000 0.479 149 A N 0.200 123.239 122.820 0.365 0.000 1.972 149 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 149 A C 2.440 180.075 177.584 0.085 0.000 1.169 149 A CA 1.606 53.682 52.037 0.065 0.000 0.635 149 A CB -1.447 17.644 19.000 0.152 0.000 0.810 149 A HN 0.460 nan 8.150 nan 0.000 0.446 150 A N -0.067 122.850 122.820 0.162 0.000 1.902 150 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 150 A C 2.486 180.175 177.584 0.174 0.000 1.181 150 A CA 1.992 54.111 52.037 0.137 0.000 0.623 150 A CB -0.937 18.090 19.000 0.045 0.000 0.818 150 A HN 1.000 nan 8.150 nan 0.000 0.443 151 A N -0.065 122.841 122.820 0.143 0.000 1.898 151 A HA -0.042 4.278 4.320 -0.000 0.000 0.216 151 A C 2.107 179.765 177.584 0.123 0.000 1.181 151 A CA 1.408 53.545 52.037 0.167 0.000 0.620 151 A CB -0.598 18.529 19.000 0.212 0.000 0.819 151 A HN 0.487 nan 8.150 nan 0.000 0.442 152 I N -1.794 118.755 120.570 -0.036 0.000 2.163 152 I HA -0.266 3.903 4.170 -0.000 0.000 0.243 152 I C 2.343 178.467 176.117 0.011 0.000 1.085 152 I CA 1.692 62.930 61.300 -0.104 0.000 1.347 152 I CB -0.394 37.432 38.000 -0.290 0.000 1.044 152 I HN 0.415 nan 8.210 nan 0.000 0.408 153 F N 1.259 121.170 119.950 -0.065 0.000 2.120 153 F HA -0.321 4.206 4.527 -0.000 0.000 0.300 153 F C 2.255 178.072 175.800 0.029 0.000 1.095 153 F CA 1.556 59.537 58.000 -0.031 0.000 1.249 153 F CB -0.587 38.404 39.000 -0.015 0.000 0.995 153 F HN 0.033 nan 8.300 nan 0.000 0.480 154 F N 0.144 120.046 119.950 -0.079 0.000 2.134 154 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 154 F C 2.168 177.867 175.800 -0.168 0.000 1.097 154 F CA 1.735 59.649 58.000 -0.143 0.000 1.264 154 F CB -0.995 37.990 39.000 -0.024 0.000 1.001 154 F HN -0.167 nan 8.300 nan 0.000 0.479 155 V N 1.026 120.784 119.914 -0.261 0.000 2.287 155 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 155 V C 2.568 178.448 176.094 -0.355 0.000 1.053 155 V CA 2.123 64.219 62.300 -0.339 0.000 1.027 155 V CB -0.791 30.949 31.823 -0.139 0.000 0.646 155 V HN 0.397 nan 8.190 nan 0.000 0.447 156 L N -1.123 119.926 121.223 -0.290 0.000 2.083 156 L HA -0.208 4.131 4.340 -0.000 0.000 0.209 156 L C 2.671 179.339 176.870 -0.336 0.000 1.083 156 L CA 1.356 56.037 54.840 -0.265 0.000 0.752 156 L CB -0.865 41.073 42.059 -0.202 0.000 0.899 156 L HN 0.410 nan 8.230 nan 0.000 0.433 157 C N 0.659 119.660 119.300 -0.498 0.000 2.413 157 C HA -0.198 4.262 4.460 -0.000 0.000 0.278 157 C C 2.685 177.489 174.990 -0.310 0.000 1.224 157 C CA 1.303 60.054 59.018 -0.445 0.000 1.732 157 C CB -0.712 26.746 27.740 -0.469 0.000 2.050 157 C HN 0.633 nan 8.230 nan 0.000 0.463 158 I N -0.334 119.951 120.570 -0.475 0.000 2.876 158 I HA 0.181 4.351 4.170 -0.000 0.000 0.264 158 I C 2.162 178.079 176.117 -0.333 0.000 1.204 158 I CA 1.667 62.704 61.300 -0.438 0.000 1.485 158 I CB -0.839 36.751 38.000 -0.684 0.000 1.103 158 I HN 0.241 nan 8.210 nan 0.000 0.446 159 G N 1.126 109.756 108.800 -0.283 0.000 2.439 159 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.212 159 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.212 159 G C 1.600 176.554 174.900 0.090 0.000 1.199 159 G CA 1.062 46.074 45.100 -0.148 0.000 0.807 159 G HN 0.656 nan 8.290 nan 0.000 0.537 160 C N -1.628 117.703 119.300 0.052 0.000 3.685 160 C HA 0.488 4.948 4.460 -0.000 0.000 0.513 160 C C 2.552 177.518 174.990 -0.039 0.000 1.448 160 C CA 0.004 59.130 59.018 0.180 0.000 2.275 160 C CB -0.725 27.183 27.740 0.280 0.000 3.373 160 C HN 0.271 nan 8.230 nan 0.000 0.627 161 I N 1.943 122.462 120.570 -0.085 0.000 2.142 161 I HA -0.164 4.006 4.170 -0.000 0.000 0.240 161 I C 2.825 178.875 176.117 -0.112 0.000 1.078 161 I CA 2.543 63.772 61.300 -0.118 0.000 1.343 161 I CB -0.789 37.115 38.000 -0.159 0.000 1.046 161 I HN 0.509 nan 8.210 nan 0.000 0.405 162 H N 1.721 120.710 119.070 -0.135 0.000 2.321 162 H HA -0.092 4.464 4.556 -0.000 0.000 0.300 162 H C -0.737 174.535 175.328 -0.093 0.000 1.087 162 H CA 1.791 57.790 56.048 -0.081 0.000 1.319 162 H CB -1.104 28.671 29.762 0.022 0.000 1.379 162 H HN 0.075 nan 8.280 nan 0.000 0.501 163 P HA -0.136 nan 4.420 nan 0.000 0.216 163 P C 1.360 178.329 177.300 -0.552 0.000 1.150 163 P CA 2.212 65.113 63.100 -0.331 0.000 0.843 163 P CB -0.048 31.481 31.700 -0.285 0.000 0.787 164 T N -0.442 113.793 114.554 -0.532 0.000 2.737 164 T HA -0.057 4.292 4.350 -0.000 0.000 0.265 164 T C 1.774 176.278 174.700 -0.326 0.000 1.038 164 T CA 1.026 62.856 62.100 -0.451 0.000 1.144 164 T CB -0.905 67.771 68.868 -0.320 0.000 0.866 164 T HN 0.061 nan 8.240 nan 0.000 0.434 165 L N 1.509 122.551 121.223 -0.302 0.000 2.083 165 L HA -0.065 4.274 4.340 -0.000 0.000 0.209 165 L C 2.724 179.414 176.870 -0.300 0.000 1.083 165 L CA 1.093 55.769 54.840 -0.273 0.000 0.752 165 L CB -0.759 41.145 42.059 -0.258 0.000 0.899 165 L HN 0.270 nan 8.230 nan 0.000 0.433 166 V N -3.372 116.311 119.914 -0.385 0.000 3.235 166 V HA 0.346 4.466 4.120 -0.000 0.000 0.259 166 V C 1.283 177.241 176.094 -0.227 0.000 1.133 166 V CA 0.510 62.626 62.300 -0.305 0.000 1.128 166 V CB -0.426 31.194 31.823 -0.340 0.000 0.757 166 V HN 0.519 nan 8.190 nan 0.000 0.469 167 G N -0.002 108.637 108.800 -0.267 0.000 2.248 167 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.252 167 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.252 167 G C 0.041 174.829 174.900 -0.186 0.000 1.085 167 G CA 0.437 45.402 45.100 -0.224 0.000 0.845 167 G HN 1.367 nan 8.290 nan 0.000 0.494 168 S N -1.703 113.864 115.700 -0.222 0.000 2.649 168 S HA 0.463 4.932 4.470 -0.000 0.000 0.274 168 S C 0.654 175.207 174.600 -0.080 0.000 1.176 168 S CA -0.074 58.064 58.200 -0.104 0.000 0.988 168 S CB 0.530 63.713 63.200 -0.029 0.000 1.071 168 S HN 0.377 nan 8.310 nan 0.000 0.478 169 W N 2.794 124.135 121.300 0.067 0.000 2.465 169 W HA -0.077 4.583 4.660 -0.000 0.000 0.268 169 W C 2.605 179.098 176.519 -0.044 0.000 1.242 169 W CA 0.978 58.373 57.345 0.084 0.000 1.248 169 W CB 0.028 29.581 29.460 0.155 0.000 1.118 169 W HN 0.882 nan 8.180 nan 0.000 0.587 170 S N 0.156 115.958 115.700 0.171 0.000 2.462 170 S HA -0.229 4.241 4.470 -0.000 0.000 0.243 170 S C 1.444 176.107 174.600 0.105 0.000 1.003 170 S CA 1.462 59.696 58.200 0.056 0.000 0.970 170 S CB -0.332 62.894 63.200 0.043 0.000 0.762 170 S HN 0.335 nan 8.310 nan 0.000 0.510 171 E N 1.390 121.716 120.200 0.211 0.000 2.285 171 E HA 0.118 4.467 4.350 -0.000 0.000 0.194 171 E C 1.386 178.262 176.600 0.459 0.000 0.997 171 E CA 0.496 57.149 56.400 0.421 0.000 0.845 171 E CB -0.539 29.464 29.700 0.506 0.000 0.782 171 E HN 0.672 nan 8.360 nan 0.000 0.491 172 G N 1.316 110.253 108.800 0.229 0.000 2.716 172 G HA2 0.180 4.140 3.960 -0.000 0.000 0.251 172 G HA3 0.180 4.140 3.960 -0.000 0.000 0.251 172 G C 0.101 174.818 174.900 -0.305 0.000 1.224 172 G CA -0.500 44.666 45.100 0.110 0.000 0.891 172 G HN -0.046 nan 8.290 nan 0.000 0.561 173 V N 2.492 122.063 119.914 -0.573 0.000 2.461 173 V HA 0.211 4.331 4.120 -0.000 0.000 0.275 173 V C -1.718 174.132 176.094 -0.407 0.000 1.047 173 V CA -1.217 60.531 62.300 -0.920 0.000 0.955 173 V CB 1.316 32.451 31.823 -1.145 0.000 0.988 173 V HN 0.529 nan 8.190 nan 0.000 0.471 174 P HA 0.173 nan 4.420 nan 0.000 0.270 174 P C -0.798 176.315 177.300 -0.312 0.000 1.223 174 P CA -0.149 62.791 63.100 -0.266 0.000 0.785 174 P CB 0.292 31.854 31.700 -0.230 0.000 0.923 175 F N 1.326 121.272 119.950 -0.008 0.000 2.411 175 F HA 0.636 5.163 4.527 -0.000 0.000 0.355 175 F C 1.264 176.936 175.800 -0.213 0.000 1.117 175 F CA 0.593 58.533 58.000 -0.099 0.000 1.139 175 F CB 0.650 39.620 39.000 -0.051 0.000 1.120 175 F HN 0.454 nan 8.300 nan 0.000 0.493 176 G N 2.944 111.689 108.800 -0.092 0.000 2.347 176 G HA2 0.186 4.146 3.960 -0.000 0.000 0.303 176 G HA3 0.186 4.146 3.960 -0.000 0.000 0.303 176 G C -0.124 174.624 174.900 -0.253 0.000 1.481 176 G CA -0.994 43.967 45.100 -0.231 0.000 0.914 176 G HN 0.241 nan 8.290 nan 0.000 0.638 177 I N -0.743 119.573 120.570 -0.424 0.000 2.130 177 I HA 0.037 4.207 4.170 -0.000 0.000 0.232 177 I C 2.505 178.465 176.117 -0.263 0.000 1.064 177 I CA 1.478 62.448 61.300 -0.550 0.000 1.338 177 I CB -1.358 35.925 38.000 -1.194 0.000 1.084 177 I HN 0.778 nan 8.210 nan 0.000 0.404 178 W N 1.283 122.432 121.300 -0.252 0.000 2.381 178 W HA -0.101 4.558 4.660 -0.001 0.000 0.301 178 W C -0.141 176.330 176.519 -0.081 0.000 1.205 178 W CA 0.136 57.353 57.345 -0.212 0.000 1.285 178 W CB -2.094 27.134 29.460 -0.386 0.000 1.133 178 W HN 0.154 nan 8.180 nan 0.000 0.521 179 P HA -0.291 nan 4.420 nan 0.000 0.216 179 P C 1.461 178.850 177.300 0.148 0.000 1.153 179 P CA 2.354 65.533 63.100 0.131 0.000 0.858 179 P CB -0.451 31.198 31.700 -0.086 0.000 0.789 180 H N -1.280 117.776 119.070 -0.023 0.000 2.495 180 H HA 0.001 4.557 4.556 -0.000 0.000 0.287 180 H C 1.628 177.029 175.328 0.121 0.000 1.033 180 H CA 0.903 56.947 56.048 -0.006 0.000 1.307 180 H CB -0.829 28.871 29.762 -0.104 0.000 1.401 180 H HN 0.051 nan 8.280 nan 0.000 0.555 181 I N 1.907 122.316 120.570 -0.269 0.000 2.500 181 I HA -0.141 4.029 4.170 -0.000 0.000 0.252 181 I C 1.347 177.465 176.117 0.002 0.000 1.142 181 I CA 0.739 61.922 61.300 -0.196 0.000 1.451 181 I CB -0.698 37.288 38.000 -0.024 0.000 1.093 181 I HN 0.124 nan 8.210 nan 0.000 0.430 182 D N -0.623 119.828 120.400 0.086 0.000 2.224 182 D HA -0.214 4.426 4.640 -0.000 0.000 0.205 182 D C 1.910 178.279 176.300 0.114 0.000 0.965 182 D CA 0.581 54.636 54.000 0.093 0.000 0.852 182 D CB -0.255 40.627 40.800 0.136 0.000 0.947 182 D HN 0.452 nan 8.370 nan 0.000 0.494 183 W N 1.462 122.744 121.300 -0.029 0.000 2.388 183 W HA -0.084 4.576 4.660 -0.001 0.000 0.294 183 W C 1.721 178.209 176.519 -0.052 0.000 1.212 183 W CA 0.917 58.245 57.345 -0.028 0.000 1.271 183 W CB -0.331 29.093 29.460 -0.060 0.000 1.126 183 W HN -0.102 nan 8.180 nan 0.000 0.535 184 L N 0.004 121.162 121.223 -0.108 0.000 2.043 184 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 184 L C 2.420 179.053 176.870 -0.395 0.000 1.075 184 L CA 2.012 56.636 54.840 -0.360 0.000 0.752 184 L CB -1.276 40.698 42.059 -0.142 0.000 0.891 184 L HN -0.048 nan 8.230 nan 0.000 0.432 185 T N -0.606 113.810 114.554 -0.231 0.000 2.896 185 T HA -0.019 4.331 4.350 -0.000 0.000 0.263 185 T C 2.029 176.605 174.700 -0.206 0.000 1.050 185 T CA 0.966 62.951 62.100 -0.191 0.000 1.140 185 T CB -0.115 68.690 68.868 -0.106 0.000 0.877 185 T HN 0.414 nan 8.240 nan 0.000 0.457 186 A N 1.084 123.789 122.820 -0.193 0.000 1.892 186 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 186 A C 1.996 179.431 177.584 -0.249 0.000 1.188 186 A CA 1.514 53.448 52.037 -0.172 0.000 0.631 186 A CB -1.024 17.924 19.000 -0.088 0.000 0.822 186 A HN 0.456 nan 8.150 nan 0.000 0.447 187 F N 0.312 119.877 119.950 -0.642 0.000 2.146 187 F HA -0.088 4.438 4.527 -0.001 0.000 0.298 187 F C 2.889 178.410 175.800 -0.465 0.000 1.096 187 F CA 1.556 59.155 58.000 -0.669 0.000 1.275 187 F CB -0.357 37.815 39.000 -1.380 0.000 1.008 187 F HN 0.259 nan 8.300 nan 0.000 0.480 188 S N 0.400 115.819 115.700 -0.468 0.000 2.343 188 S HA -0.205 4.265 4.470 -0.000 0.000 0.219 188 S C 2.237 176.781 174.600 -0.093 0.000 1.033 188 S CA 1.800 59.795 58.200 -0.341 0.000 1.014 188 S CB -0.665 62.330 63.200 -0.342 0.000 0.915 188 S HN 0.375 nan 8.310 nan 0.000 0.435 189 I N 1.309 121.799 120.570 -0.134 0.000 2.145 189 I HA -0.250 3.919 4.170 -0.000 0.000 0.244 189 I C 2.816 178.847 176.117 -0.143 0.000 1.075 189 I CA 1.891 63.132 61.300 -0.099 0.000 1.332 189 I CB -0.381 37.554 38.000 -0.109 0.000 1.033 189 I HN 0.320 nan 8.210 nan 0.000 0.410 190 R N 0.944 121.281 120.500 -0.271 0.000 2.105 190 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 190 R C 1.052 176.972 176.300 -0.634 0.000 1.135 190 R CA 1.807 57.611 56.100 -0.492 0.000 0.967 190 R CB -0.558 29.341 30.300 -0.669 0.000 0.861 190 R HN 0.400 nan 8.270 nan 0.000 0.442 191 Y N -0.427 119.802 120.300 -0.119 0.000 2.756 191 Y HA 0.390 4.940 4.550 -0.000 0.000 0.300 191 Y C 0.676 176.708 175.900 0.219 0.000 1.113 191 Y CA -0.323 57.789 58.100 0.021 0.000 1.291 191 Y CB 0.508 38.997 38.460 0.049 0.000 1.175 191 Y HN 0.273 nan 8.280 nan 0.000 0.534 192 G N 1.978 110.905 108.800 0.212 0.000 2.370 192 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.295 192 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.295 192 G C -0.249 174.884 174.900 0.389 0.000 1.045 192 G CA 0.229 45.481 45.100 0.253 0.000 1.199 192 G HN 0.647 nan 8.290 nan 0.000 0.513 193 N N -1.776 117.111 118.700 0.312 0.000 2.394 193 N HA -0.183 4.556 4.740 -0.000 0.000 0.288 193 N C 0.570 176.341 175.510 0.434 0.000 1.501 193 N CA 0.909 54.166 53.050 0.345 0.000 0.707 193 N CB -1.104 37.634 38.487 0.418 0.000 0.936 193 N HN 0.455 nan 8.380 nan 0.000 0.475 194 F N 2.923 122.839 119.950 -0.056 0.000 2.494 194 F HA -0.054 4.473 4.527 -0.000 0.000 0.298 194 F C 1.466 177.176 175.800 -0.150 0.000 1.106 194 F CA 0.740 58.581 58.000 -0.265 0.000 1.452 194 F CB -0.257 38.364 39.000 -0.632 0.000 1.085 194 F HN 0.619 nan 8.300 nan 0.000 0.569 195 Y N -2.373 118.063 120.300 0.227 0.000 2.483 195 Y HA -0.196 4.354 4.550 -0.000 0.000 0.291 195 Y C 1.417 177.244 175.900 -0.121 0.000 1.143 195 Y CA 0.885 59.040 58.100 0.091 0.000 1.289 195 Y CB -1.059 37.406 38.460 0.007 0.000 0.983 195 Y HN 0.097 nan 8.280 nan 0.000 0.556 196 Y N -2.564 117.911 120.300 0.291 0.000 2.507 196 Y HA 0.214 4.764 4.550 -0.000 0.000 0.254 196 Y C 0.676 176.677 175.900 0.167 0.000 1.171 196 Y CA -1.030 57.247 58.100 0.295 0.000 1.238 196 Y CB 0.250 38.983 38.460 0.455 0.000 1.148 196 Y HN -0.070 nan 8.280 nan 0.000 0.525 197 C N 3.109 122.290 119.300 -0.198 0.000 2.373 197 C HA 0.251 4.710 4.460 -0.000 0.000 0.354 197 C C -0.981 173.729 174.990 -0.467 0.000 1.249 197 C CA -2.074 56.368 59.018 -0.960 0.000 1.784 197 C CB 0.413 26.993 27.740 -1.934 0.000 2.408 197 C HN 0.285 nan 8.230 nan 0.000 0.542 198 P HA -0.079 nan 4.420 nan 0.000 0.218 198 P C 1.469 178.528 177.300 -0.401 0.000 1.148 198 P CA 1.648 64.488 63.100 -0.434 0.000 0.822 198 P CB -0.034 31.276 31.700 -0.650 0.000 0.784 199 W N -1.608 119.601 121.300 -0.151 0.000 2.467 199 W HA -0.074 4.586 4.660 -0.000 0.000 0.275 199 W C 2.325 178.835 176.519 -0.014 0.000 1.239 199 W CA 0.818 58.190 57.345 0.044 0.000 1.266 199 W CB -1.156 28.267 29.460 -0.061 0.000 1.112 199 W HN 0.257 nan 8.180 nan 0.000 0.576 200 H N 0.144 119.151 119.070 -0.105 0.000 2.321 200 H HA -0.124 4.432 4.556 -0.000 0.000 0.300 200 H C 2.357 177.616 175.328 -0.115 0.000 1.087 200 H CA 1.788 57.761 56.048 -0.125 0.000 1.319 200 H CB -0.290 29.329 29.762 -0.238 0.000 1.379 200 H HN 0.057 nan 8.280 nan 0.000 0.501 201 G N 0.265 108.940 108.800 -0.208 0.000 2.491 201 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.218 201 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.218 201 G C 1.447 176.135 174.900 -0.354 0.000 1.180 201 G CA 0.916 45.808 45.100 -0.346 0.000 0.774 201 G HN 0.323 nan 8.290 nan 0.000 0.562 202 F N 1.154 120.959 119.950 -0.242 0.000 2.095 202 F HA -0.052 4.475 4.527 -0.001 0.000 0.298 202 F C 3.145 178.904 175.800 -0.068 0.000 1.104 202 F CA 1.441 59.322 58.000 -0.200 0.000 1.232 202 F CB -0.716 38.223 39.000 -0.101 0.000 0.987 202 F HN 0.162 nan 8.300 nan 0.000 0.475 203 S N 0.062 115.857 115.700 0.158 0.000 2.368 203 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 203 S C 2.167 176.741 174.600 -0.043 0.000 1.030 203 S CA 1.264 59.517 58.200 0.088 0.000 0.999 203 S CB -0.471 62.736 63.200 0.012 0.000 0.844 203 S HN 0.259 nan 8.310 nan 0.000 0.459 204 I N 0.929 121.354 120.570 -0.243 0.000 2.226 204 I HA -0.109 4.061 4.170 -0.000 0.000 0.245 204 I C 2.610 178.481 176.117 -0.410 0.000 1.100 204 I CA 1.156 62.190 61.300 -0.443 0.000 1.374 204 I CB -0.707 36.899 38.000 -0.657 0.000 1.057 204 I HN 0.395 nan 8.210 nan 0.000 0.413 205 G N 0.234 108.843 108.800 -0.318 0.000 2.462 205 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.220 205 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.220 205 G C 1.431 176.210 174.900 -0.201 0.000 1.121 205 G CA 0.575 45.522 45.100 -0.255 0.000 0.758 205 G HN 0.236 nan 8.290 nan 0.000 0.559 206 F N 1.117 121.017 119.950 -0.083 0.000 2.317 206 F HA 0.308 4.835 4.527 -0.001 0.000 0.293 206 F C 2.858 178.701 175.800 0.072 0.000 1.085 206 F CA 0.424 58.364 58.000 -0.101 0.000 1.390 206 F CB -0.343 38.521 39.000 -0.227 0.000 1.077 206 F HN 0.204 nan 8.300 nan 0.000 0.517 207 A N -0.715 122.236 122.820 0.219 0.000 1.898 207 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 207 A C 1.981 179.768 177.584 0.339 0.000 1.181 207 A CA 1.352 53.518 52.037 0.215 0.000 0.620 207 A CB -1.202 17.864 19.000 0.111 0.000 0.819 207 A HN 0.351 nan 8.150 nan 0.000 0.442 208 Y N 0.258 120.623 120.300 0.109 0.000 2.224 208 Y HA -0.077 4.473 4.550 -0.000 0.000 0.289 208 Y C 2.747 178.740 175.900 0.156 0.000 1.146 208 Y CA 0.482 58.642 58.100 0.100 0.000 1.182 208 Y CB -1.234 37.254 38.460 0.046 0.000 0.983 208 Y HN 0.319 nan 8.280 nan 0.000 0.524 209 G N -1.780 107.258 108.800 0.396 0.000 2.421 209 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.217 209 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.217 209 G C 1.871 177.029 174.900 0.430 0.000 1.143 209 G CA 0.938 46.316 45.100 0.463 0.000 0.784 209 G HN 0.435 nan 8.290 nan 0.000 0.541 210 C N 0.871 120.432 119.300 0.435 0.000 2.422 210 C HA 0.066 4.526 4.460 -0.000 0.000 0.279 210 C C 3.188 178.354 174.990 0.292 0.000 1.305 210 C CA 0.756 59.978 59.018 0.340 0.000 1.757 210 C CB -1.022 26.902 27.740 0.306 0.000 1.962 210 C HN 0.502 nan 8.230 nan 0.000 0.499 211 G N -0.045 108.910 108.800 0.259 0.000 2.433 211 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 211 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 211 G C 1.591 176.595 174.900 0.174 0.000 1.186 211 G CA 0.651 45.869 45.100 0.197 0.000 0.779 211 G HN 0.515 nan 8.290 nan 0.000 0.543 212 L N -0.093 121.224 121.223 0.157 0.000 1.956 212 L HA -0.049 4.291 4.340 -0.000 0.000 0.216 212 L C 2.948 179.882 176.870 0.108 0.000 1.073 212 L CA 1.219 56.130 54.840 0.118 0.000 0.762 212 L CB -0.261 41.861 42.059 0.106 0.000 0.889 212 L HN 0.200 nan 8.230 nan 0.000 0.433 213 L N -1.560 119.711 121.223 0.081 0.000 2.079 213 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 213 L C 2.468 179.420 176.870 0.138 0.000 1.081 213 L CA 1.222 56.057 54.840 -0.009 0.000 0.752 213 L CB -0.395 41.591 42.059 -0.122 0.000 0.896 213 L HN 0.306 nan 8.230 nan 0.000 0.433 214 F N 0.163 120.154 119.950 0.068 0.000 2.270 214 F HA -0.007 4.520 4.527 -0.001 0.000 0.295 214 F C 2.442 178.306 175.800 0.107 0.000 1.087 214 F CA 0.613 58.680 58.000 0.111 0.000 1.365 214 F CB -0.697 38.371 39.000 0.114 0.000 1.056 214 F HN -0.014 nan 8.300 nan 0.000 0.506 215 A N 0.282 123.264 122.820 0.270 0.000 1.865 215 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 215 A C 2.485 180.175 177.584 0.176 0.000 1.191 215 A CA 2.342 54.468 52.037 0.147 0.000 0.623 215 A CB -1.461 17.605 19.000 0.110 0.000 0.826 215 A HN 0.363 nan 8.150 nan 0.000 0.444 216 A N -1.027 121.916 122.820 0.205 0.000 1.858 216 A HA -0.154 4.165 4.320 -0.000 0.000 0.216 216 A C 2.076 179.832 177.584 0.286 0.000 1.190 216 A CA 2.185 54.387 52.037 0.276 0.000 0.617 216 A CB -0.995 18.110 19.000 0.174 0.000 0.827 216 A HN 0.807 nan 8.150 nan 0.000 0.443 217 H N -0.426 118.711 119.070 0.112 0.000 2.293 217 H HA -0.022 4.533 4.556 -0.001 0.000 0.300 217 H C 2.152 177.574 175.328 0.158 0.000 1.082 217 H CA 2.167 58.263 56.048 0.081 0.000 1.308 217 H CB -0.716 29.025 29.762 -0.035 0.000 1.375 217 H HN 0.319 nan 8.280 nan 0.000 0.495 218 G N -0.015 108.856 108.800 0.117 0.000 2.440 218 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.218 218 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.218 218 G C 1.917 176.791 174.900 -0.043 0.000 1.154 218 G CA 1.144 46.255 45.100 0.018 0.000 0.767 218 G HN 0.651 nan 8.290 nan 0.000 0.552 219 A N -0.013 122.811 122.820 0.007 0.000 1.972 219 A HA 0.029 4.349 4.320 -0.000 0.000 0.219 219 A C 2.514 180.051 177.584 -0.079 0.000 1.169 219 A CA 2.353 54.374 52.037 -0.027 0.000 0.635 219 A CB -0.757 18.248 19.000 0.008 0.000 0.810 219 A HN 0.309 nan 8.150 nan 0.000 0.446 220 T N 0.587 115.124 114.554 -0.029 0.000 2.701 220 T HA -0.097 4.253 4.350 -0.000 0.000 0.263 220 T C 1.815 176.460 174.700 -0.091 0.000 1.040 220 T CA 1.458 63.529 62.100 -0.049 0.000 1.147 220 T CB -0.281 68.709 68.868 0.203 0.000 0.865 220 T HN 0.318 nan 8.240 nan 0.000 0.426 221 I N 1.416 121.908 120.570 -0.130 0.000 2.163 221 I HA -0.102 4.068 4.170 -0.000 0.000 0.243 221 I C 2.414 178.486 176.117 -0.075 0.000 1.085 221 I CA 1.303 62.542 61.300 -0.102 0.000 1.347 221 I CB -1.484 36.424 38.000 -0.152 0.000 1.044 221 I HN 0.272 nan 8.210 nan 0.000 0.408 222 L N 0.718 121.890 121.223 -0.086 0.000 2.042 222 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 222 L C 2.777 179.585 176.870 -0.104 0.000 1.076 222 L CA 1.434 56.224 54.840 -0.082 0.000 0.749 222 L CB -0.794 41.221 42.059 -0.073 0.000 0.893 222 L HN 0.210 nan 8.230 nan 0.000 0.432 223 A N -0.006 122.738 122.820 -0.127 0.000 2.019 223 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 223 A C 1.827 179.355 177.584 -0.092 0.000 1.164 223 A CA 1.761 53.707 52.037 -0.152 0.000 0.644 223 A CB -0.538 18.306 19.000 -0.260 0.000 0.805 223 A HN 0.375 nan 8.150 nan 0.000 0.449 224 V N -4.524 115.367 119.914 -0.039 0.000 3.121 224 V HA 0.658 4.778 4.120 -0.000 0.000 0.344 224 V C 1.478 177.581 176.094 0.015 0.000 1.390 224 V CA 0.318 62.674 62.300 0.094 0.000 1.177 224 V CB -0.615 31.318 31.823 0.184 0.000 1.163 224 V HN 0.400 nan 8.190 nan 0.000 0.484 225 A N 1.054 123.820 122.820 -0.091 0.000 2.067 225 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 225 A C 2.281 179.755 177.584 -0.182 0.000 1.158 225 A CA 1.482 53.458 52.037 -0.101 0.000 0.661 225 A CB -0.431 18.511 19.000 -0.097 0.000 0.801 225 A HN 0.568 nan 8.150 nan 0.000 0.452 226 R N -1.639 118.633 120.500 -0.381 0.000 2.235 226 R HA -0.018 4.322 4.340 -0.000 0.000 0.213 226 R C 0.215 176.158 176.300 -0.596 0.000 1.059 226 R CA 0.988 56.755 56.100 -0.554 0.000 0.997 226 R CB -0.168 29.670 30.300 -0.770 0.000 0.884 226 R HN 0.601 nan 8.270 nan 0.000 0.462 227 F N -0.814 119.118 119.950 -0.030 0.000 2.639 227 F HA 0.355 4.882 4.527 0.000 0.000 0.302 227 F C 1.184 176.973 175.800 -0.018 0.000 1.097 227 F CA -0.145 57.842 58.000 -0.023 0.000 1.294 227 F CB 0.637 39.623 39.000 -0.024 0.000 1.027 227 F HN 0.014 nan 8.300 nan 0.000 0.550 228 G N 0.764 109.602 108.800 0.064 0.000 2.256 228 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.272 228 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.272 228 G C 1.329 176.269 174.900 0.065 0.000 1.076 228 G CA 0.153 45.280 45.100 0.045 0.000 0.882 228 G HN 0.681 nan 8.290 nan 0.000 0.497 229 G N 0.995 109.841 108.800 0.076 0.000 2.432 229 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.219 229 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.219 229 G C 1.451 176.385 174.900 0.058 0.000 1.135 229 G CA 1.481 46.628 45.100 0.079 0.000 0.767 229 G HN 0.807 nan 8.290 nan 0.000 0.550 230 D N 0.714 121.136 120.400 0.036 0.000 2.351 230 D HA -0.110 4.530 4.640 -0.000 0.000 0.216 230 D C 1.081 177.406 176.300 0.041 0.000 0.968 230 D CA 0.287 54.310 54.000 0.038 0.000 0.899 230 D CB -0.262 40.550 40.800 0.020 0.000 0.907 230 D HN 0.235 nan 8.370 nan 0.000 0.514 231 R N 1.091 121.611 120.500 0.034 0.000 3.657 231 R HA 0.186 4.526 4.340 -0.000 0.000 0.220 231 R C 0.923 177.236 176.300 0.021 0.000 1.548 231 R CA -0.103 56.010 56.100 0.022 0.000 1.465 231 R CB 0.154 30.463 30.300 0.016 0.000 1.330 231 R HN 0.232 nan 8.270 nan 0.000 0.707 232 E N 1.166 121.378 120.200 0.021 0.000 2.150 232 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 232 E C 1.445 178.028 176.600 -0.028 0.000 0.985 232 E CA 0.839 57.248 56.400 0.014 0.000 0.814 232 E CB 0.147 29.852 29.700 0.008 0.000 0.752 232 E HN 0.410 nan 8.360 nan 0.000 0.466 233 I N 1.126 121.669 120.570 -0.045 0.000 2.179 233 I HA -0.203 3.966 4.170 -0.000 0.000 0.242 233 I C 1.821 177.918 176.117 -0.034 0.000 1.088 233 I CA 1.450 62.715 61.300 -0.057 0.000 1.357 233 I CB -0.967 36.999 38.000 -0.058 0.000 1.051 233 I HN 0.024 nan 8.210 nan 0.000 0.409 234 E N 0.276 120.464 120.200 -0.019 0.000 2.427 234 E HA -0.083 4.267 4.350 -0.000 0.000 0.196 234 E C 2.089 178.689 176.600 -0.001 0.000 1.028 234 E CA 0.234 56.628 56.400 -0.010 0.000 0.864 234 E CB -0.054 29.642 29.700 -0.006 0.000 0.813 234 E HN 0.374 nan 8.360 nan 0.000 0.514 235 Q N -0.419 119.384 119.800 0.006 0.000 2.331 235 Q HA 0.045 4.385 4.340 -0.000 0.000 0.203 235 Q C 1.909 177.918 176.000 0.014 0.000 0.944 235 Q CA 0.635 56.449 55.803 0.018 0.000 0.892 235 Q CB 0.313 29.073 28.738 0.037 0.000 0.983 235 Q HN 0.415 nan 8.270 nan 0.000 0.482 236 I N 0.341 120.912 120.570 0.002 0.000 2.277 236 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 236 I C 2.315 178.429 176.117 -0.006 0.000 1.094 236 I CA 1.610 62.909 61.300 -0.003 0.000 1.393 236 I CB -0.349 37.636 38.000 -0.025 0.000 1.078 236 I HN 0.141 nan 8.210 nan 0.000 0.417 237 T N -3.116 111.431 114.554 -0.011 0.000 3.055 237 T HA -0.030 4.320 4.350 -0.000 0.000 0.265 237 T C 0.498 175.195 174.700 -0.005 0.000 1.111 237 T CA 0.488 62.582 62.100 -0.011 0.000 1.118 237 T CB -0.011 68.847 68.868 -0.016 0.000 0.909 237 T HN 0.080 nan 8.240 nan 0.000 0.501 238 D N 0.878 121.277 120.400 -0.002 0.000 2.337 238 D HA 0.223 4.862 4.640 -0.000 0.000 0.238 238 D C -0.840 175.462 176.300 0.004 0.000 1.331 238 D CA -0.472 53.529 54.000 0.001 0.000 0.967 238 D CB 0.981 41.781 40.800 -0.000 0.000 1.382 238 D HN 0.173 nan 8.370 nan 0.000 0.549 239 R N 1.538 122.041 120.500 0.004 0.000 2.486 239 R HA 0.366 4.706 4.340 -0.000 0.000 0.303 239 R C 0.241 176.540 176.300 -0.002 0.000 0.958 239 R CA 0.354 56.456 56.100 0.005 0.000 1.077 239 R CB 0.258 30.560 30.300 0.005 0.000 0.921 239 R HN 0.376 nan 8.270 nan 0.000 0.406 240 G N 1.157 109.957 108.800 -0.001 0.000 2.454 240 G HA2 0.077 4.037 3.960 -0.000 0.000 0.329 240 G HA3 0.077 4.037 3.960 -0.000 0.000 0.329 240 G C 0.614 175.489 174.900 -0.042 0.000 1.177 240 G CA -0.506 44.588 45.100 -0.010 0.000 0.951 240 G HN 0.617 nan 8.290 nan 0.000 0.485 241 T N 0.512 115.013 114.554 -0.089 0.000 2.848 241 T HA -0.184 4.166 4.350 -0.000 0.000 0.269 241 T C 2.515 177.065 174.700 -0.249 0.000 1.081 241 T CA 2.635 64.617 62.100 -0.197 0.000 1.125 241 T CB -0.379 68.308 68.868 -0.302 0.000 0.848 241 T HN 0.694 nan 8.240 nan 0.000 0.503 242 A N 0.707 123.458 122.820 -0.115 0.000 1.858 242 A HA -0.029 4.290 4.320 -0.000 0.000 0.216 242 A C 2.523 180.108 177.584 0.001 0.000 1.190 242 A CA 2.125 54.168 52.037 0.010 0.000 0.617 242 A CB -0.969 18.115 19.000 0.140 0.000 0.827 242 A HN 0.799 nan 8.150 nan 0.000 0.443 243 V N -2.569 117.351 119.914 0.010 0.000 3.306 243 V HA -0.007 4.113 4.120 -0.000 0.000 0.264 243 V C 1.625 177.718 176.094 -0.002 0.000 1.149 243 V CA 1.607 63.925 62.300 0.030 0.000 1.143 243 V CB -0.610 31.246 31.823 0.055 0.000 0.767 243 V HN 0.562 nan 8.190 nan 0.000 0.476 244 E N 1.196 121.367 120.200 -0.049 0.000 2.028 244 E HA -0.130 4.219 4.350 -0.000 0.000 0.190 244 E C 2.394 178.919 176.600 -0.125 0.000 0.984 244 E CA 1.383 57.737 56.400 -0.076 0.000 0.800 244 E CB -0.170 29.476 29.700 -0.091 0.000 0.758 244 E HN 0.552 nan 8.360 nan 0.000 0.448 245 R N 0.679 121.082 120.500 -0.163 0.000 2.120 245 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 245 R C 2.282 178.501 176.300 -0.136 0.000 1.123 245 R CA 1.064 57.047 56.100 -0.194 0.000 0.975 245 R CB -0.253 29.922 30.300 -0.207 0.000 0.866 245 R HN 0.111 nan 8.270 nan 0.000 0.446 246 A N 1.201 123.992 122.820 -0.048 0.000 1.855 246 A HA -0.060 4.260 4.320 -0.000 0.000 0.215 246 A C 2.379 180.062 177.584 0.165 0.000 1.191 246 A CA 1.505 53.577 52.037 0.059 0.000 0.613 246 A CB -0.768 18.299 19.000 0.112 0.000 0.829 246 A HN 0.363 nan 8.150 nan 0.000 0.442 247 A N -0.329 122.545 122.820 0.089 0.000 1.933 247 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 247 A C 2.134 179.692 177.584 -0.042 0.000 1.175 247 A CA 1.535 53.623 52.037 0.085 0.000 0.628 247 A CB -0.592 18.430 19.000 0.037 0.000 0.814 247 A HN 0.477 nan 8.150 nan 0.000 0.444 248 L N -2.151 118.926 121.223 -0.243 0.000 2.217 248 L HA -0.070 4.269 4.340 -0.000 0.000 0.211 248 L C 2.403 178.755 176.870 -0.864 0.000 1.107 248 L CA 0.997 55.435 54.840 -0.671 0.000 0.783 248 L CB -0.516 40.997 42.059 -0.909 0.000 0.919 248 L HN 0.509 nan 8.230 nan 0.000 0.442 249 F N 0.313 119.880 119.950 -0.638 0.000 2.095 249 F HA -0.242 4.285 4.527 -0.001 0.000 0.298 249 F C 1.935 177.413 175.800 -0.537 0.000 1.104 249 F CA 1.652 59.290 58.000 -0.603 0.000 1.232 249 F CB -0.333 38.286 39.000 -0.635 0.000 0.987 249 F HN -0.025 nan 8.300 nan 0.000 0.475 250 W N 0.224 121.391 121.300 -0.222 0.000 2.453 250 W HA 0.063 4.723 4.660 -0.001 0.000 0.289 250 W C 2.722 179.062 176.519 -0.298 0.000 1.215 250 W CA 0.961 58.125 57.345 -0.301 0.000 1.297 250 W CB -0.587 28.751 29.460 -0.204 0.000 1.113 250 W HN -0.165 nan 8.180 nan 0.000 0.551 251 R N -0.253 120.224 120.500 -0.038 0.000 2.152 251 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 251 R C 1.640 178.041 176.300 0.169 0.000 1.117 251 R CA 1.628 57.746 56.100 0.031 0.000 0.981 251 R CB -0.424 29.904 30.300 0.046 0.000 0.870 251 R HN 0.158 nan 8.270 nan 0.000 0.451 252 W N -0.485 120.741 121.300 -0.124 0.000 2.737 252 W HA 0.160 4.820 4.660 0.000 0.000 0.262 252 W C 1.824 178.219 176.519 -0.207 0.000 1.282 252 W CA 0.323 57.581 57.345 -0.146 0.000 1.386 252 W CB -0.804 28.567 29.460 -0.148 0.000 1.099 252 W HN 0.033 nan 8.180 nan 0.000 0.621 253 T N 1.420 115.896 114.554 -0.129 0.000 2.755 253 T HA -0.041 4.309 4.350 -0.000 0.000 0.251 253 T C 1.776 176.422 174.700 -0.091 0.000 1.044 253 T CA 1.684 63.649 62.100 -0.225 0.000 1.154 253 T CB -0.282 68.259 68.868 -0.544 0.000 0.866 253 T HN 0.182 nan 8.240 nan 0.000 0.416 254 I N -1.932 118.592 120.570 -0.077 0.000 4.070 254 I HA 0.587 4.757 4.170 -0.000 0.000 0.328 254 I C 1.658 177.782 176.117 0.011 0.000 1.298 254 I CA 0.324 61.589 61.300 -0.058 0.000 1.173 254 I CB 0.183 38.079 38.000 -0.173 0.000 1.051 254 I HN 0.426 nan 8.210 nan 0.000 0.409 255 G N 2.145 110.964 108.800 0.031 0.000 2.234 255 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.235 255 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.235 255 G C 0.086 175.129 174.900 0.240 0.000 0.997 255 G CA 0.235 45.425 45.100 0.151 0.000 0.623 255 G HN 0.642 nan 8.290 nan 0.000 0.514 256 F N 1.010 121.001 119.950 0.067 0.000 2.613 256 F HA 0.819 5.346 4.527 -0.001 0.000 0.314 256 F C -0.656 175.170 175.800 0.045 0.000 1.075 256 F CA -1.166 56.868 58.000 0.056 0.000 0.945 256 F CB 1.209 40.235 39.000 0.043 0.000 1.310 256 F HN 0.320 nan 8.300 nan 0.000 0.467 257 N N 1.287 120.054 118.700 0.112 0.000 2.647 257 N HA 0.757 5.497 4.740 -0.000 0.000 0.266 257 N C -1.796 173.765 175.510 0.086 0.000 1.373 257 N CA -0.828 52.216 53.050 -0.010 0.000 0.807 257 N CB 2.101 40.615 38.487 0.044 0.000 1.513 257 N HN 1.048 nan 8.380 nan 0.000 0.505 258 A N -0.010 122.813 122.820 0.005 0.000 2.284 258 A HA 0.723 5.043 4.320 -0.000 0.000 0.317 258 A C 0.278 177.913 177.584 0.085 0.000 1.120 258 A CA -0.359 51.732 52.037 0.090 0.000 0.900 258 A CB 0.569 19.605 19.000 0.060 0.000 1.319 258 A HN 0.823 nan 8.150 nan 0.000 0.494 259 T N -2.180 112.438 114.554 0.107 0.000 2.927 259 T HA 0.406 4.755 4.350 -0.000 0.000 0.281 259 T C 0.976 175.741 174.700 0.109 0.000 0.998 259 T CA -0.046 62.109 62.100 0.091 0.000 1.019 259 T CB 0.707 69.621 68.868 0.077 0.000 1.061 259 T HN 0.670 nan 8.240 nan 0.000 0.518 260 I N 0.375 121.014 120.570 0.115 0.000 2.454 260 I HA -0.053 4.116 4.170 -0.000 0.000 0.254 260 I C 2.333 178.586 176.117 0.226 0.000 1.156 260 I CA 1.536 62.942 61.300 0.176 0.000 1.433 260 I CB -0.554 37.538 38.000 0.153 0.000 1.082 260 I HN 0.941 nan 8.210 nan 0.000 0.432 261 E N -0.250 120.025 120.200 0.124 0.000 2.076 261 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 261 E C 2.248 178.923 176.600 0.125 0.000 0.979 261 E CA 1.256 57.705 56.400 0.082 0.000 0.807 261 E CB -0.094 29.609 29.700 0.005 0.000 0.761 261 E HN 0.633 nan 8.360 nan 0.000 0.454 262 S N -0.017 115.754 115.700 0.118 0.000 2.453 262 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 262 S C 2.017 176.749 174.600 0.221 0.000 1.005 262 S CA 0.742 59.019 58.200 0.128 0.000 0.949 262 S CB 0.162 63.446 63.200 0.139 0.000 0.774 262 S HN 0.177 nan 8.310 nan 0.000 0.510 263 V N 1.786 121.793 119.914 0.155 0.000 2.809 263 V HA -0.078 4.041 4.120 -0.000 0.000 0.256 263 V C 1.871 177.844 176.094 -0.201 0.000 1.080 263 V CA 1.641 63.937 62.300 -0.007 0.000 1.102 263 V CB -0.785 30.912 31.823 -0.211 0.000 0.705 263 V HN 0.616 nan 8.190 nan 0.000 0.475 264 H N -0.528 118.493 119.070 -0.081 0.000 2.535 264 H HA 0.130 4.686 4.556 -0.001 0.000 0.273 264 H C 2.417 177.763 175.328 0.030 0.000 0.983 264 H CA 0.983 56.973 56.048 -0.097 0.000 1.238 264 H CB 0.060 29.754 29.762 -0.114 0.000 1.412 264 H HN 0.327 nan 8.280 nan 0.000 0.562 265 R N -0.747 119.835 120.500 0.137 0.000 2.093 265 R HA -0.086 4.253 4.340 -0.000 0.000 0.224 265 R C 1.356 177.775 176.300 0.197 0.000 1.101 265 R CA 0.974 57.149 56.100 0.124 0.000 0.979 265 R CB -0.155 30.130 30.300 -0.025 0.000 0.877 265 R HN 0.357 nan 8.270 nan 0.000 0.441 266 W N 0.219 121.549 121.300 0.049 0.000 2.358 266 W HA -0.060 4.599 4.660 -0.001 0.000 0.303 266 W C 2.308 178.842 176.519 0.024 0.000 1.208 266 W CA 1.491 58.837 57.345 0.001 0.000 1.274 266 W CB -0.498 28.837 29.460 -0.208 0.000 1.138 266 W HN 0.200 nan 8.180 nan 0.000 0.515 267 G N -1.532 107.376 108.800 0.181 0.000 2.408 267 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.215 267 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.215 267 G C 1.071 176.112 174.900 0.236 0.000 1.156 267 G CA 0.612 45.769 45.100 0.094 0.000 0.793 267 G HN 0.340 nan 8.290 nan 0.000 0.535 268 W N 0.619 121.988 121.300 0.115 0.000 2.381 268 W HA 0.044 4.704 4.660 -0.000 0.000 0.301 268 W C 2.030 178.673 176.519 0.207 0.000 1.205 268 W CA 1.148 58.582 57.345 0.148 0.000 1.285 268 W CB -0.263 29.285 29.460 0.147 0.000 1.133 268 W HN 0.107 nan 8.180 nan 0.000 0.521 269 F N -0.133 120.037 119.950 0.366 0.000 2.075 269 F HA -0.178 4.349 4.527 -0.000 0.000 0.297 269 F C 2.087 177.930 175.800 0.072 0.000 1.113 269 F CA 1.944 60.061 58.000 0.194 0.000 1.218 269 F CB -1.196 37.969 39.000 0.276 0.000 0.984 269 F HN -0.190 nan 8.300 nan 0.000 0.472 270 F N 0.074 120.055 119.950 0.052 0.000 2.202 270 F HA -0.173 4.354 4.527 -0.000 0.000 0.301 270 F C 2.949 178.650 175.800 -0.165 0.000 1.082 270 F CA 1.461 59.462 58.000 0.002 0.000 1.313 270 F CB -1.395 37.806 39.000 0.334 0.000 1.024 270 F HN 0.090 nan 8.300 nan 0.000 0.495 271 S N -0.037 115.678 115.700 0.025 0.000 2.335 271 S HA -0.161 4.309 4.470 -0.000 0.000 0.217 271 S C 2.198 176.638 174.600 -0.267 0.000 1.032 271 S CA 1.043 59.196 58.200 -0.077 0.000 0.985 271 S CB -0.692 62.476 63.200 -0.052 0.000 0.896 271 S HN 0.283 nan 8.310 nan 0.000 0.445 272 L N 1.545 122.500 121.223 -0.448 0.000 2.051 272 L HA -0.132 4.208 4.340 -0.000 0.000 0.214 272 L C 2.382 178.933 176.870 -0.531 0.000 1.076 272 L CA 1.957 56.484 54.840 -0.523 0.000 0.758 272 L CB -0.453 41.150 42.059 -0.760 0.000 0.890 272 L HN 0.342 nan 8.230 nan 0.000 0.433 273 M N -1.609 117.498 119.600 -0.822 0.000 2.229 273 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 273 M C 2.274 178.136 176.300 -0.729 0.000 1.063 273 M CA 1.193 55.839 55.300 -1.089 0.000 1.114 273 M CB -1.047 30.192 32.600 -2.269 0.000 1.387 273 M HN 0.186 nan 8.290 nan 0.000 0.420 274 V N 0.510 120.129 119.914 -0.491 0.000 2.250 274 V HA -0.333 3.787 4.120 -0.000 0.000 0.250 274 V C 2.615 178.572 176.094 -0.227 0.000 1.060 274 V CA 1.675 63.858 62.300 -0.196 0.000 1.030 274 V CB -0.597 31.170 31.823 -0.093 0.000 0.643 274 V HN 0.414 nan 8.190 nan 0.000 0.445 275 M N -1.052 118.407 119.600 -0.235 0.000 2.236 275 M HA -0.055 4.424 4.480 -0.000 0.000 0.266 275 M C 2.217 178.451 176.300 -0.109 0.000 1.070 275 M CA 1.329 56.510 55.300 -0.198 0.000 1.137 275 M CB -0.849 31.710 32.600 -0.069 0.000 1.378 275 M HN 0.298 nan 8.290 nan 0.000 0.426 276 V N -0.071 119.757 119.914 -0.142 0.000 2.307 276 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 276 V C 2.458 178.540 176.094 -0.021 0.000 1.045 276 V CA 1.857 64.112 62.300 -0.074 0.000 1.024 276 V CB -0.986 30.730 31.823 -0.178 0.000 0.651 276 V HN 0.408 nan 8.190 nan 0.000 0.449 277 S N 0.489 116.157 115.700 -0.054 0.000 2.359 277 S HA -0.237 4.233 4.470 -0.000 0.000 0.224 277 S C 2.255 176.941 174.600 0.143 0.000 1.035 277 S CA 1.614 59.888 58.200 0.123 0.000 1.018 277 S CB -0.650 62.656 63.200 0.178 0.000 0.876 277 S HN 0.659 nan 8.310 nan 0.000 0.448 278 A N 1.519 124.333 122.820 -0.009 0.000 1.883 278 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 278 A C 2.376 180.050 177.584 0.149 0.000 1.186 278 A CA 2.083 54.073 52.037 -0.077 0.000 0.624 278 A CB -1.127 17.467 19.000 -0.677 0.000 0.822 278 A HN 0.451 nan 8.150 nan 0.000 0.444 279 S N -0.508 115.309 115.700 0.195 0.000 2.359 279 S HA -0.161 4.308 4.470 -0.000 0.000 0.224 279 S C 1.900 176.571 174.600 0.119 0.000 1.035 279 S CA 1.577 59.934 58.200 0.261 0.000 1.018 279 S CB -0.578 62.822 63.200 0.333 0.000 0.876 279 S HN 0.353 nan 8.310 nan 0.000 0.448 280 V N 1.549 121.489 119.914 0.045 0.000 2.343 280 V HA -0.130 3.990 4.120 -0.000 0.000 0.247 280 V C 2.619 178.498 176.094 -0.359 0.000 1.051 280 V CA 1.893 64.099 62.300 -0.157 0.000 1.036 280 V CB -1.495 30.191 31.823 -0.228 0.000 0.654 280 V HN 0.594 nan 8.190 nan 0.000 0.451 281 G N 0.098 108.749 108.800 -0.248 0.000 2.418 281 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.217 281 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.217 281 G C 1.476 176.331 174.900 -0.075 0.000 1.158 281 G CA 0.824 45.784 45.100 -0.233 0.000 0.771 281 G HN 0.364 nan 8.290 nan 0.000 0.545 282 I N 0.861 121.471 120.570 0.068 0.000 2.202 282 I HA -0.047 4.123 4.170 -0.000 0.000 0.242 282 I C 2.864 179.018 176.117 0.061 0.000 1.091 282 I CA 0.714 62.093 61.300 0.131 0.000 1.368 282 I CB -1.185 36.904 38.000 0.149 0.000 1.058 282 I HN 0.142 nan 8.210 nan 0.000 0.410 283 L N -0.051 121.175 121.223 0.005 0.000 2.129 283 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 283 L C 2.477 179.313 176.870 -0.057 0.000 1.087 283 L CA 1.245 56.073 54.840 -0.019 0.000 0.757 283 L CB -0.399 41.651 42.059 -0.016 0.000 0.896 283 L HN 0.235 nan 8.230 nan 0.000 0.434 284 L N -1.453 119.726 121.223 -0.074 0.000 2.341 284 L HA -0.002 4.338 4.340 -0.000 0.000 0.214 284 L C 0.887 177.735 176.870 -0.036 0.000 1.115 284 L CA 0.114 54.930 54.840 -0.039 0.000 0.820 284 L CB -0.285 41.693 42.059 -0.136 0.000 0.944 284 L HN 0.080 nan 8.230 nan 0.000 0.452 285 T N 0.008 114.582 114.554 0.033 0.000 2.851 285 T HA 0.381 4.731 4.350 -0.000 0.000 0.298 285 T C 1.060 175.631 174.700 -0.215 0.000 0.977 285 T CA 0.689 62.739 62.100 -0.082 0.000 1.126 285 T CB 1.305 70.187 68.868 0.024 0.000 0.916 285 T HN 0.521 nan 8.240 nan 0.000 0.529 286 G N 3.560 112.173 108.800 -0.311 0.000 2.498 286 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.229 286 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.229 286 G C 1.298 176.113 174.900 -0.143 0.000 1.156 286 G CA 0.673 45.711 45.100 -0.102 0.000 0.680 286 G HN 0.682 nan 8.290 nan 0.000 0.512 287 T N 0.116 114.499 114.554 -0.286 0.000 2.735 287 T HA 0.240 4.589 4.350 -0.000 0.000 0.256 287 T C 1.771 176.167 174.700 -0.507 0.000 1.042 287 T CA 1.838 63.607 62.100 -0.551 0.000 1.147 287 T CB -0.198 68.111 68.868 -0.931 0.000 0.865 287 T HN 0.293 nan 8.240 nan 0.000 0.421 288 F N 0.075 119.956 119.950 -0.115 0.000 2.752 288 F HA 0.451 4.977 4.527 -0.000 0.000 0.310 288 F C 0.255 175.926 175.800 -0.214 0.000 1.097 288 F CA -0.892 57.032 58.000 -0.125 0.000 1.238 288 F CB 0.480 39.417 39.000 -0.105 0.000 1.061 288 F HN -0.144 nan 8.300 nan 0.000 0.591 289 V N 0.199 119.970 119.914 -0.238 0.000 2.709 289 V HA 0.321 4.441 4.120 -0.000 0.000 0.308 289 V C -0.175 175.666 176.094 -0.422 0.000 1.062 289 V CA -0.577 61.396 62.300 -0.545 0.000 0.901 289 V CB 2.257 33.177 31.823 -1.506 0.000 1.003 289 V HN -0.132 nan 8.190 nan 0.000 0.425 290 D N 2.165 122.418 120.400 -0.245 0.000 2.463 290 D HA 0.099 4.739 4.640 -0.000 0.000 0.237 290 D C 0.391 176.686 176.300 -0.008 0.000 1.013 290 D CA 0.741 54.725 54.000 -0.026 0.000 0.910 290 D CB 0.526 41.323 40.800 -0.004 0.000 1.080 290 D HN 0.493 nan 8.370 nan 0.000 0.498 291 N N 0.069 118.725 118.700 -0.074 0.000 2.577 291 N HA 0.049 4.789 4.740 -0.000 0.000 0.275 291 N C -0.101 175.488 175.510 0.131 0.000 1.091 291 N CA -0.367 52.717 53.050 0.058 0.000 0.843 291 N CB 0.139 38.683 38.487 0.095 0.000 1.295 291 N HN 0.006 nan 8.380 nan 0.000 0.530 292 W N 1.686 123.143 121.300 0.262 0.000 2.350 292 W HA -0.166 4.494 4.660 -0.000 0.000 0.289 292 W C 1.718 178.473 176.519 0.394 0.000 1.215 292 W CA 0.572 58.102 57.345 0.309 0.000 1.236 292 W CB -0.232 29.362 29.460 0.222 0.000 1.130 292 W HN 0.653 nan 8.180 nan 0.000 0.541 293 Y N 0.482 121.004 120.300 0.369 0.000 2.163 293 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 293 Y C 2.103 178.023 175.900 0.032 0.000 1.136 293 Y CA 1.825 59.945 58.100 0.035 0.000 1.147 293 Y CB -0.700 37.709 38.460 -0.085 0.000 0.987 293 Y HN -0.166 nan 8.280 nan 0.000 0.509 294 L N -1.485 119.763 121.223 0.042 0.000 2.217 294 L HA -0.177 4.162 4.340 -0.000 0.000 0.211 294 L C 2.166 179.028 176.870 -0.013 0.000 1.107 294 L CA 1.181 55.978 54.840 -0.071 0.000 0.783 294 L CB -0.692 41.392 42.059 0.042 0.000 0.919 294 L HN 0.443 nan 8.230 nan 0.000 0.442 295 W N 0.092 121.373 121.300 -0.031 0.000 2.374 295 W HA -0.207 4.453 4.660 -0.001 0.000 0.288 295 W C 2.420 179.015 176.519 0.127 0.000 1.218 295 W CA 1.254 58.629 57.345 0.050 0.000 1.245 295 W CB -0.132 29.394 29.460 0.110 0.000 1.126 295 W HN 0.095 nan 8.180 nan 0.000 0.545 296 C N -1.157 118.292 119.300 0.249 0.000 2.475 296 C HA -0.094 4.366 4.460 -0.000 0.000 0.279 296 C C 2.687 177.574 174.990 -0.171 0.000 1.322 296 C CA 0.922 59.995 59.018 0.093 0.000 1.734 296 C CB -1.192 26.703 27.740 0.260 0.000 2.005 296 C HN 0.166 nan 8.230 nan 0.000 0.495 297 V N 1.178 120.893 119.914 -0.332 0.000 2.515 297 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 297 V C 2.501 178.430 176.094 -0.276 0.000 1.058 297 V CA 1.845 63.936 62.300 -0.349 0.000 1.064 297 V CB -0.609 30.947 31.823 -0.445 0.000 0.675 297 V HN 0.563 nan 8.190 nan 0.000 0.461 298 K N -0.379 119.821 120.400 -0.333 0.000 1.984 298 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 298 K C 1.875 178.180 176.600 -0.492 0.000 1.046 298 K CA 1.408 57.431 56.287 -0.439 0.000 0.934 298 K CB -0.165 31.977 32.500 -0.598 0.000 0.717 298 K HN 0.513 nan 8.250 nan 0.000 0.438 299 H N -0.570 118.272 119.070 -0.381 0.000 2.572 299 H HA 0.089 4.645 4.556 -0.000 0.000 0.278 299 H C 0.786 175.980 175.328 -0.224 0.000 1.050 299 H CA 0.837 56.677 56.048 -0.346 0.000 1.168 299 H CB -0.026 29.408 29.762 -0.547 0.000 1.316 299 H HN 0.631 nan 8.280 nan 0.000 0.610 300 G N 0.689 109.412 108.800 -0.129 0.000 2.225 300 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.267 300 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.267 300 G C 1.280 176.146 174.900 -0.057 0.000 1.024 300 G CA 0.649 45.693 45.100 -0.093 0.000 0.784 300 G HN 0.612 nan 8.290 nan 0.000 0.507 301 A N -0.325 122.474 122.820 -0.036 0.000 1.911 301 A HA 0.719 5.039 4.320 -0.000 0.000 0.212 301 A C 1.924 179.547 177.584 0.066 0.000 1.189 301 A CA 1.633 53.686 52.037 0.027 0.000 0.639 301 A CB -0.338 18.712 19.000 0.085 0.000 0.839 301 A HN 2.125 nan 8.150 nan 0.000 0.449 302 A N 2.000 124.849 122.820 0.048 0.000 2.548 302 A HA 0.457 4.777 4.320 -0.000 0.000 0.247 302 A C -1.764 175.842 177.584 0.037 0.000 1.067 302 A CA -0.720 51.379 52.037 0.104 0.000 0.757 302 A CB -0.589 18.257 19.000 -0.257 0.000 0.996 302 A HN 0.420 nan 8.150 nan 0.000 0.504 303 P HA 0.315 nan 4.420 nan 0.000 0.272 303 P C -1.007 176.110 177.300 -0.306 0.000 1.230 303 P CA -0.165 62.852 63.100 -0.139 0.000 0.788 303 P CB 0.834 32.433 31.700 -0.169 0.000 0.949 304 D N 0.302 120.451 120.400 -0.418 0.000 2.498 304 D HA 0.393 5.032 4.640 -0.000 0.000 0.247 304 D C -1.249 174.765 176.300 -0.476 0.000 1.070 304 D CA -0.375 53.416 54.000 -0.350 0.000 0.842 304 D CB 0.799 41.524 40.800 -0.125 0.000 1.361 304 D HN 0.173 nan 8.370 nan 0.000 0.484 305 Y N 1.419 121.762 120.300 0.071 0.000 2.468 305 Y HA 0.528 5.077 4.550 -0.001 0.000 0.342 305 Y C -1.514 174.422 175.900 0.060 0.000 1.021 305 Y CA -1.842 56.296 58.100 0.063 0.000 1.079 305 Y CB 0.556 39.054 38.460 0.065 0.000 1.226 305 Y HN 0.206 nan 8.280 nan 0.000 0.460 306 P HA 0.356 nan 4.420 nan 0.000 0.274 306 P C -1.074 176.317 177.300 0.153 0.000 1.260 306 P CA -0.689 62.493 63.100 0.138 0.000 0.793 306 P CB 0.526 32.292 31.700 0.110 0.000 1.048 307 A N 0.138 123.024 122.820 0.111 0.000 2.320 307 A HA 0.196 4.516 4.320 -0.000 0.000 0.287 307 A C 0.350 178.008 177.584 0.123 0.000 1.181 307 A CA -0.247 51.856 52.037 0.110 0.000 0.831 307 A CB -0.460 18.581 19.000 0.068 0.000 1.102 307 A HN 0.687 nan 8.150 nan 0.000 0.513 308 Y N 3.549 123.867 120.300 0.029 0.000 2.163 308 Y HA 0.202 4.751 4.550 -0.000 0.000 0.288 308 Y C 0.696 176.604 175.900 0.013 0.000 1.112 308 Y CA 1.165 59.275 58.100 0.017 0.000 1.104 308 Y CB -0.029 38.435 38.460 0.007 0.000 1.016 308 Y HN 0.517 nan 8.280 nan 0.000 0.497 309 L N 1.757 123.077 121.223 0.162 0.000 2.456 309 L HA 0.281 4.620 4.340 -0.000 0.000 0.257 309 L C -2.063 174.825 176.870 0.030 0.000 1.162 309 L CA -2.171 52.704 54.840 0.057 0.000 0.808 309 L CB 0.156 42.282 42.059 0.112 0.000 1.136 309 L HN 0.103 nan 8.230 nan 0.000 0.466 310 P HA 0.108 nan 4.420 nan 0.000 0.271 310 P C -0.782 176.530 177.300 0.020 0.000 1.216 310 P CA -0.439 62.665 63.100 0.006 0.000 0.776 310 P CB 0.587 32.284 31.700 -0.004 0.000 0.881 311 A N 2.834 125.667 122.820 0.021 0.000 2.573 311 A HA 0.189 4.509 4.320 -0.000 0.000 0.250 311 A C 0.267 177.862 177.584 0.019 0.000 1.049 311 A CA 0.664 52.717 52.037 0.025 0.000 0.767 311 A CB -0.842 18.172 19.000 0.023 0.000 0.965 311 A HN 0.508 nan 8.150 nan 0.000 0.514 312 T N 5.976 120.543 114.554 0.021 0.000 2.801 312 T HA 0.489 4.838 4.350 -0.000 0.000 0.306 312 T C -2.222 172.485 174.700 0.013 0.000 1.020 312 T CA -0.634 61.475 62.100 0.015 0.000 0.948 312 T CB 0.719 69.597 68.868 0.016 0.000 0.962 312 T HN 0.615 nan 8.240 nan 0.000 0.465 313 P HA 0.168 nan 4.420 nan 0.000 0.269 313 P C -0.265 177.038 177.300 0.005 0.000 1.209 313 P CA -0.496 62.608 63.100 0.007 0.000 0.776 313 P CB 0.440 32.143 31.700 0.005 0.000 0.876 314 D N 3.322 123.725 120.400 0.004 0.000 2.349 314 D HA 0.002 4.642 4.640 -0.000 0.000 0.266 314 D C -1.271 175.029 176.300 -0.000 0.000 1.293 314 D CA -1.820 52.180 54.000 0.001 0.000 0.926 314 D CB 0.416 41.216 40.800 0.001 0.000 1.090 314 D HN 0.161 nan 8.370 nan 0.000 0.502 315 P HA -0.107 nan 4.420 nan 0.000 0.225 315 P C 0.776 178.074 177.300 -0.003 0.000 1.148 315 P CA 0.546 63.645 63.100 -0.002 0.000 0.779 315 P CB 0.095 31.794 31.700 -0.002 0.000 0.780 316 A N -0.445 122.372 122.820 -0.004 0.000 2.239 316 A HA 0.058 4.378 4.320 -0.000 0.000 0.209 316 A C 1.990 179.571 177.584 -0.005 0.000 1.171 316 A CA 0.938 52.971 52.037 -0.006 0.000 0.768 316 A CB -0.724 18.271 19.000 -0.008 0.000 0.790 316 A HN 0.180 nan 8.150 nan 0.000 0.478 317 S N -0.905 114.792 115.700 -0.004 0.000 2.520 317 S HA 0.291 4.761 4.470 -0.000 0.000 0.219 317 S C 0.495 175.094 174.600 -0.003 0.000 1.028 317 S CA -0.471 57.726 58.200 -0.004 0.000 0.921 317 S CB -0.063 63.136 63.200 -0.003 0.000 0.844 317 S HN 0.469 nan 8.310 nan 0.000 0.495 318 L N 3.850 125.071 121.223 -0.003 0.000 2.483 318 L HA 0.176 4.516 4.340 -0.000 0.000 0.276 318 L C -2.060 174.808 176.870 -0.003 0.000 1.213 318 L CA -1.384 53.455 54.840 -0.003 0.000 0.843 318 L CB -0.175 41.883 42.059 -0.002 0.000 1.107 318 L HN 0.054 nan 8.230 nan 0.000 0.487 319 P HA 0.081 nan 4.420 nan 0.000 0.276 319 P C 0.535 177.834 177.300 -0.003 0.000 1.243 319 P CA 0.206 63.304 63.100 -0.003 0.000 0.768 319 P CB 1.107 32.805 31.700 -0.003 0.000 0.856 320 G N 2.048 110.846 108.800 -0.004 0.000 2.160 320 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.251 320 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.251 320 G C 0.340 175.238 174.900 -0.004 0.000 1.008 320 G CA 0.059 45.156 45.100 -0.004 0.000 0.724 320 G HN 0.904 nan 8.290 nan 0.000 0.514 321 A N 0.173 122.990 122.820 -0.004 0.000 2.327 321 A HA 0.789 5.108 4.320 -0.000 0.000 0.283 321 A C -0.819 176.762 177.584 -0.005 0.000 1.127 321 A CA -0.927 51.107 52.037 -0.004 0.000 0.810 321 A CB 0.403 19.400 19.000 -0.004 0.000 1.066 321 A HN 0.244 nan 8.150 nan 0.000 0.492 322 P HA 0.115 nan 4.420 nan 0.000 0.271 322 P C 0.146 177.442 177.300 -0.007 0.000 1.238 322 P CA -0.262 62.835 63.100 -0.006 0.000 0.794 322 P CB 0.409 32.106 31.700 -0.006 0.000 0.959 323 K N 0.000 120.395 120.400 -0.008 0.000 2.780 323 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 323 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 323 K CB 0.000 32.494 32.500 -0.009 0.000 1.064 323 K HN 0.000 nan 8.250 nan 0.000 0.543