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 3jq1_1_B DATA FIRST_RESID 37 DATA SEQUENCE TFWKDETDFN LALTSCYTPL KNALNGGYYG TRGVXLRIAR ADEVDFRNDI DATA SEQUENCE SDVYTVNRFT NSNTNSLTQG XFYQFYNALY RTNSIXQKLE EKKEQFSTDF DATA SEQUENCE QNSVKGECLF IRGFYLFQLA KEFKDAPLRL TASQSPSTFP LAKSSQADIW DATA SEQUENCE AQAKEDLKTA ASLLPITNKI GKPTQGAAYA ALGKIYVYEE NWQEAINVLE DATA SEQUENCE PLTQNPYTYK LVEDFNWNFD DTHENNAESI FELLIEDVXX XXXWXXXXXX DATA SEQUENCE XXTQSNTRPK EYAAAEVGGW YEANPTQQIX DIFWKEKDKD GNFDYRARCS DATA SEQUENCE VAWDYEGCTY YQRPFREVFA QDKWKTYWIL KYQNWKTQKD EPAPPKSFIN DATA SEQUENCE ERAIRYADVL LXLAEAYXNK GALDTSIGYI NQIRRRANLN DYSGPITKEG DATA SEQUENCE VFEDLVHQRA IEFFVEGERF YDLRRWGLLE QTLKTCDDTR YKNYQTGKSD DATA SEQUENCE NINKFNYFPI PAKELDTNPL CTPSEGW 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 37 T HA 0.000 nan 4.350 nan 0.000 0.228 37 T C 0.000 174.475 174.700 -0.375 0.000 1.109 37 T CA 0.000 61.946 62.100 -0.256 0.000 1.349 37 T CB 0.000 68.873 68.868 0.008 0.000 0.612 38 F N -0.956 118.928 119.950 -0.110 0.000 2.450 38 F HA 0.589 5.115 4.527 -0.002 0.000 0.361 38 F C 0.266 176.004 175.800 -0.103 0.000 1.092 38 F CA -0.063 57.744 58.000 -0.322 0.000 1.105 38 F CB 0.601 39.117 39.000 -0.807 0.000 1.458 38 F HN 0.890 nan 8.300 nan 0.000 0.496 39 W N -0.249 121.097 121.300 0.076 0.000 4.435 39 W HA -0.234 4.425 4.660 -0.002 0.000 0.351 39 W C 0.971 177.647 176.519 0.262 0.000 1.319 39 W CA -0.053 57.293 57.345 0.003 0.000 0.791 39 W CB -1.276 28.165 29.460 -0.033 0.000 2.419 39 W HN 0.238 nan 8.180 nan 0.000 1.406 40 K N 0.146 120.747 120.400 0.335 0.000 2.262 40 K HA 0.028 4.347 4.320 -0.002 0.000 0.200 40 K C 0.795 177.551 176.600 0.261 0.000 1.049 40 K CA 1.870 58.300 56.287 0.237 0.000 0.979 40 K CB 0.072 32.626 32.500 0.090 0.000 0.773 40 K HN 0.534 nan 8.250 nan 0.000 0.474 41 D N -2.261 118.377 120.400 0.397 0.000 2.768 41 D HA 0.098 4.737 4.640 -0.002 0.000 0.327 41 D C 0.426 177.011 176.300 0.475 0.000 1.302 41 D CA -0.638 53.567 54.000 0.341 0.000 0.897 41 D CB 0.321 41.200 40.800 0.131 0.000 1.420 41 D HN -0.230 nan 8.370 nan 0.000 0.494 42 E N -0.663 119.647 120.200 0.184 0.000 2.106 42 E HA -0.106 4.243 4.350 -0.002 0.000 0.192 42 E C 1.407 178.115 176.600 0.179 0.000 0.984 42 E CA 1.797 58.105 56.400 -0.153 0.000 0.806 42 E CB -0.201 29.109 29.700 -0.651 0.000 0.750 42 E HN 0.519 nan 8.360 nan 0.000 0.458 43 T N 1.433 116.069 114.554 0.136 0.000 2.684 43 T HA -0.159 4.190 4.350 -0.002 0.000 0.267 43 T C 1.283 176.071 174.700 0.146 0.000 1.036 43 T CA 1.532 63.711 62.100 0.131 0.000 1.148 43 T CB -0.313 68.599 68.868 0.073 0.000 0.863 43 T HN 0.097 nan 8.240 nan 0.000 0.436 44 D N 0.483 120.974 120.400 0.150 0.000 2.117 44 D HA -0.027 4.612 4.640 -0.002 0.000 0.197 44 D C 1.793 178.083 176.300 -0.017 0.000 0.987 44 D CA 0.841 54.856 54.000 0.025 0.000 0.829 44 D CB -0.469 40.326 40.800 -0.009 0.000 0.961 44 D HN 0.345 nan 8.370 nan 0.000 0.460 45 F N 1.273 121.326 119.950 0.171 0.000 2.134 45 F HA -0.123 4.403 4.527 -0.002 0.000 0.299 45 F C 2.211 178.120 175.800 0.183 0.000 1.097 45 F CA 0.838 58.982 58.000 0.240 0.000 1.264 45 F CB -0.319 38.873 39.000 0.319 0.000 1.001 45 F HN -0.074 nan 8.300 nan 0.000 0.479 46 N N 0.395 119.313 118.700 0.363 0.000 2.120 46 N HA -0.142 4.597 4.740 -0.002 0.000 0.188 46 N C 2.033 177.639 175.510 0.160 0.000 1.024 46 N CA 1.104 54.303 53.050 0.248 0.000 0.852 46 N CB -0.722 37.905 38.487 0.234 0.000 1.003 46 N HN 0.270 nan 8.380 nan 0.000 0.424 47 L N 0.674 121.955 121.223 0.096 0.000 2.046 47 L HA -0.134 4.205 4.340 -0.002 0.000 0.208 47 L C 2.387 179.269 176.870 0.019 0.000 1.077 47 L CA 1.228 56.089 54.840 0.035 0.000 0.747 47 L CB -0.465 41.577 42.059 -0.029 0.000 0.896 47 L HN 0.127 nan 8.230 nan 0.000 0.432 48 A N -0.061 122.727 122.820 -0.053 0.000 1.902 48 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 48 A C 2.247 179.961 177.584 0.217 0.000 1.181 48 A CA 1.381 53.413 52.037 -0.008 0.000 0.623 48 A CB -0.686 18.203 19.000 -0.185 0.000 0.818 48 A HN 0.343 nan 8.150 nan 0.000 0.443 49 L N -0.116 121.233 121.223 0.211 0.000 2.042 49 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 49 L C 3.084 180.129 176.870 0.291 0.000 1.076 49 L CA 1.956 56.932 54.840 0.226 0.000 0.749 49 L CB -0.849 41.342 42.059 0.220 0.000 0.893 49 L HN 0.675 nan 8.230 nan 0.000 0.432 50 T N -3.291 111.441 114.554 0.296 0.000 2.833 50 T HA -0.176 4.173 4.350 -0.002 0.000 0.269 50 T C 2.016 176.941 174.700 0.375 0.000 1.054 50 T CA 1.299 63.622 62.100 0.372 0.000 1.135 50 T CB -0.471 68.521 68.868 0.205 0.000 0.869 50 T HN 0.436 nan 8.240 nan 0.000 0.466 51 S N 0.116 115.985 115.700 0.282 0.000 2.474 51 S HA -0.070 4.399 4.470 -0.002 0.000 0.235 51 S C 2.123 176.859 174.600 0.227 0.000 0.997 51 S CA 0.725 59.099 58.200 0.291 0.000 0.949 51 S CB -1.364 62.086 63.200 0.416 0.000 0.766 51 S HN 0.691 nan 8.310 nan 0.000 0.517 52 C N 0.604 119.993 119.300 0.148 0.000 2.432 52 C HA 0.132 4.591 4.460 -0.002 0.000 0.282 52 C C 1.886 176.886 174.990 0.017 0.000 1.388 52 C CA 0.148 59.144 59.018 -0.037 0.000 1.777 52 C CB -1.797 25.844 27.740 -0.165 0.000 1.882 52 C HN 0.728 nan 8.230 nan 0.000 0.520 53 Y N 0.490 120.940 120.300 0.250 0.000 2.523 53 Y HA -0.030 4.519 4.550 -0.002 0.000 0.279 53 Y C 2.513 178.563 175.900 0.250 0.000 1.139 53 Y CA 0.762 59.031 58.100 0.280 0.000 1.296 53 Y CB -1.030 37.549 38.460 0.198 0.000 1.045 53 Y HN 0.217 nan 8.280 nan 0.000 0.538 54 T N 0.932 115.673 114.554 0.312 0.000 2.759 54 T HA -0.127 4.222 4.350 -0.002 0.000 0.269 54 T C -0.606 174.230 174.700 0.226 0.000 1.042 54 T CA 1.299 63.535 62.100 0.228 0.000 1.140 54 T CB -1.152 67.819 68.868 0.172 0.000 0.864 54 T HN 0.224 nan 8.240 nan 0.000 0.455 55 P HA 0.071 nan 4.420 nan 0.000 0.222 55 P C 1.317 178.845 177.300 0.380 0.000 1.147 55 P CA 0.699 63.952 63.100 0.256 0.000 0.790 55 P CB -0.212 31.593 31.700 0.174 0.000 0.780 56 L N -1.002 120.512 121.223 0.486 0.000 2.291 56 L HA -0.082 4.257 4.340 -0.002 0.000 0.214 56 L C 1.770 178.881 176.870 0.402 0.000 1.120 56 L CA 1.392 56.539 54.840 0.512 0.000 0.799 56 L CB -0.468 41.901 42.059 0.517 0.000 0.925 56 L HN -0.010 nan 8.230 nan 0.000 0.446 57 K N -0.931 119.645 120.400 0.294 0.000 2.353 57 K HA 0.055 4.374 4.320 -0.002 0.000 0.195 57 K C 0.635 177.336 176.600 0.169 0.000 1.031 57 K CA -0.276 56.139 56.287 0.214 0.000 1.079 57 K CB 0.101 32.695 32.500 0.156 0.000 0.857 57 K HN 0.159 nan 8.250 nan 0.000 0.535 58 N N 1.536 120.336 118.700 0.166 0.000 2.359 58 N HA -0.096 4.643 4.740 -0.002 0.000 0.261 58 N C 0.521 176.098 175.510 0.111 0.000 1.267 58 N CA 0.277 53.401 53.050 0.124 0.000 0.864 58 N CB 1.071 39.625 38.487 0.111 0.000 1.063 58 N HN 0.148 nan 8.380 nan 0.000 0.474 59 A N 4.861 127.739 122.820 0.097 0.000 1.843 59 A HA 0.023 4.342 4.320 -0.002 0.000 0.213 59 A C 2.086 179.709 177.584 0.065 0.000 1.202 59 A CA 0.782 52.876 52.037 0.094 0.000 0.607 59 A CB -0.159 18.901 19.000 0.102 0.000 0.847 59 A HN 0.725 nan 8.150 nan 0.000 0.445 60 L N -1.086 120.166 121.223 0.049 0.000 2.616 60 L HA 0.154 4.493 4.340 -0.002 0.000 0.229 60 L C 0.401 177.274 176.870 0.005 0.000 1.110 60 L CA 0.271 55.123 54.840 0.021 0.000 0.884 60 L CB -0.066 42.003 42.059 0.016 0.000 1.115 60 L HN 0.389 nan 8.230 nan 0.000 0.481 61 N N -0.159 118.552 118.700 0.017 0.000 2.282 61 N HA 0.260 4.998 4.740 -0.002 0.000 0.240 61 N C 0.921 176.433 175.510 0.004 0.000 1.182 61 N CA 0.533 53.588 53.050 0.009 0.000 0.874 61 N CB 1.272 39.771 38.487 0.021 0.000 1.126 61 N HN 0.165 nan 8.380 nan 0.000 0.516 62 G N -0.125 108.673 108.800 -0.003 0.000 2.157 62 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.239 62 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.239 62 G C 0.492 175.398 174.900 0.010 0.000 0.982 62 G CA -0.428 44.658 45.100 -0.023 0.000 0.650 62 G HN 0.536 nan 8.290 nan 0.000 0.527 63 G N -0.574 108.266 108.800 0.067 0.000 2.224 63 G HA2 0.233 4.192 3.960 -0.002 0.000 0.239 63 G HA3 0.233 4.192 3.960 -0.002 0.000 0.239 63 G C 0.673 175.691 174.900 0.198 0.000 1.240 63 G CA 0.692 45.887 45.100 0.159 0.000 0.896 63 G HN 0.448 nan 8.290 nan 0.000 0.496 64 Y N 2.162 122.549 120.300 0.146 0.000 2.207 64 Y HA -0.141 4.408 4.550 -0.002 0.000 0.287 64 Y C 1.789 177.605 175.900 -0.139 0.000 1.156 64 Y CA 1.655 59.783 58.100 0.047 0.000 1.182 64 Y CB 0.077 38.642 38.460 0.174 0.000 0.979 64 Y HN 0.643 nan 8.280 nan 0.000 0.521 65 Y N -0.881 119.544 120.300 0.209 0.000 2.531 65 Y HA 0.338 4.887 4.550 -0.002 0.000 0.249 65 Y C 1.332 177.281 175.900 0.082 0.000 1.168 65 Y CA -0.230 57.937 58.100 0.110 0.000 1.226 65 Y CB -0.039 38.507 38.460 0.144 0.000 1.177 65 Y HN -0.077 nan 8.280 nan 0.000 0.527 66 G N -0.572 108.341 108.800 0.188 0.000 2.599 66 G HA2 0.098 4.057 3.960 -0.002 0.000 0.264 66 G HA3 0.098 4.057 3.960 -0.002 0.000 0.264 66 G C 1.138 176.102 174.900 0.108 0.000 1.200 66 G CA 0.231 45.418 45.100 0.145 0.000 0.896 66 G HN 0.156 nan 8.290 nan 0.000 0.536 67 T N -0.433 114.194 114.554 0.122 0.000 2.720 67 T HA -0.155 4.194 4.350 -0.002 0.000 0.268 67 T C 2.471 177.227 174.700 0.095 0.000 1.037 67 T CA 1.544 63.725 62.100 0.135 0.000 1.144 67 T CB -0.201 68.752 68.868 0.143 0.000 0.864 67 T HN 0.340 nan 8.240 nan 0.000 0.444 68 R N 0.273 120.800 120.500 0.045 0.000 2.115 68 R HA 0.095 4.434 4.340 -0.002 0.000 0.226 68 R C 2.723 179.000 176.300 -0.037 0.000 1.100 68 R CA 1.225 57.319 56.100 -0.010 0.000 0.980 68 R CB -1.317 28.964 30.300 -0.032 0.000 0.875 68 R HN 0.547 nan 8.270 nan 0.000 0.445 69 G N 1.149 109.930 108.800 -0.031 0.000 2.402 69 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.216 69 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.216 69 G C 0.958 175.765 174.900 -0.155 0.000 1.162 69 G CA 0.287 45.326 45.100 -0.101 0.000 0.777 69 G HN 0.072 nan 8.290 nan 0.000 0.539 73 R N 1.186 121.692 120.500 0.010 0.000 2.148 73 R HA 0.070 4.409 4.340 -0.002 0.000 0.223 73 R C 1.998 178.329 176.300 0.052 0.000 1.088 73 R CA 1.796 57.938 56.100 0.070 0.000 0.985 73 R CB 0.018 30.280 30.300 -0.064 0.000 0.880 73 R HN 0.528 nan 8.270 nan 0.000 0.451 74 I N -3.510 117.083 120.570 0.038 0.000 3.783 74 I HA 0.277 4.446 4.170 -0.002 0.000 0.310 74 I C 1.864 178.014 176.117 0.056 0.000 1.274 74 I CA 0.470 61.793 61.300 0.038 0.000 1.294 74 I CB 0.123 38.129 38.000 0.010 0.000 1.051 74 I HN -0.099 nan 8.210 nan 0.000 0.435 75 A N 2.042 124.885 122.820 0.039 0.000 2.014 75 A HA 0.009 4.328 4.320 -0.002 0.000 0.218 75 A C 2.323 179.818 177.584 -0.149 0.000 1.163 75 A CA 0.940 53.000 52.037 0.038 0.000 0.652 75 A CB -0.441 18.464 19.000 -0.158 0.000 0.808 75 A HN 0.489 nan 8.150 nan 0.000 0.449 76 R N -0.989 119.325 120.500 -0.309 0.000 2.317 76 R HA 0.374 4.713 4.340 -0.002 0.000 0.208 76 R C 1.044 177.382 176.300 0.063 0.000 0.914 76 R CA 0.349 56.232 56.100 -0.361 0.000 1.060 76 R CB 0.075 29.803 30.300 -0.953 0.000 1.015 76 R HN 0.497 nan 8.270 nan 0.000 0.498 77 A N 1.442 124.304 122.820 0.069 0.000 3.179 77 A HA 0.097 4.416 4.320 -0.002 0.000 0.213 77 A C 0.265 177.888 177.584 0.065 0.000 1.752 77 A CA -0.199 51.918 52.037 0.133 0.000 0.857 77 A CB 0.182 19.249 19.000 0.111 0.000 1.798 77 A HN 0.230 nan 8.150 nan 0.000 0.606 78 D N -1.186 119.233 120.400 0.031 0.000 2.368 78 D HA 0.070 4.709 4.640 -0.002 0.000 0.218 78 D C 0.739 177.033 176.300 -0.011 0.000 1.112 78 D CA 0.232 54.231 54.000 -0.001 0.000 0.834 78 D CB -0.045 40.737 40.800 -0.029 0.000 0.953 78 D HN 0.625 nan 8.370 nan 0.000 0.505 79 E N -0.027 120.180 120.200 0.012 0.000 2.046 79 E HA 0.014 4.363 4.350 -0.002 0.000 0.190 79 E C 0.823 177.444 176.600 0.034 0.000 0.982 79 E CA 0.935 57.369 56.400 0.056 0.000 0.800 79 E CB 0.505 30.203 29.700 -0.004 0.000 0.756 79 E HN 0.309 nan 8.360 nan 0.000 0.449 80 V N -1.323 118.578 119.914 -0.023 0.000 3.049 80 V HA 0.408 4.527 4.120 -0.002 0.000 0.309 80 V C -1.408 174.653 176.094 -0.056 0.000 1.148 80 V CA -1.226 61.027 62.300 -0.077 0.000 0.990 80 V CB 2.393 34.092 31.823 -0.208 0.000 1.039 80 V HN -0.158 nan 8.190 nan 0.000 0.430 81 D N 2.526 122.881 120.400 -0.074 0.000 2.233 81 D HA 0.520 5.159 4.640 -0.002 0.000 0.240 81 D C -0.958 175.308 176.300 -0.057 0.000 1.074 81 D CA 0.215 54.209 54.000 -0.009 0.000 0.838 81 D CB 1.841 42.650 40.800 0.015 0.000 1.124 81 D HN 0.498 nan 8.370 nan 0.000 0.475 82 F N 1.729 121.726 119.950 0.078 0.000 2.385 82 F HA 0.240 4.766 4.527 -0.002 0.000 0.336 82 F C 1.519 177.448 175.800 0.216 0.000 1.100 82 F CA -0.847 57.234 58.000 0.135 0.000 1.116 82 F CB 1.092 40.166 39.000 0.124 0.000 1.166 82 F HN 0.137 nan 8.300 nan 0.000 0.511 83 R N 1.312 121.990 120.500 0.298 0.000 2.583 83 R HA 0.245 4.584 4.340 -0.002 0.000 0.268 83 R C -0.282 176.026 176.300 0.015 0.000 1.101 83 R CA -0.771 55.423 56.100 0.157 0.000 1.180 83 R CB 0.285 30.626 30.300 0.067 0.000 1.128 83 R HN 0.484 nan 8.270 nan 0.000 0.568 84 N N 0.350 118.819 118.700 -0.385 0.000 3.245 84 N HA -0.012 4.727 4.740 -0.002 0.000 0.296 84 N C -0.848 174.463 175.510 -0.332 0.000 1.254 84 N CA -0.071 52.527 53.050 -0.752 0.000 1.190 84 N CB 0.278 38.077 38.487 -1.148 0.000 1.460 84 N HN 0.710 nan 8.380 nan 0.000 0.538 85 D N 0.683 120.965 120.400 -0.198 0.000 2.652 85 D HA 0.150 4.789 4.640 -0.002 0.000 0.261 85 D C 0.053 176.259 176.300 -0.157 0.000 1.024 85 D CA 0.475 54.367 54.000 -0.180 0.000 0.958 85 D CB 0.244 40.920 40.800 -0.206 0.000 1.113 85 D HN 0.302 nan 8.370 nan 0.000 0.471 86 I N 1.598 122.096 120.570 -0.119 0.000 2.256 86 I HA 0.104 4.273 4.170 -0.002 0.000 0.294 86 I C 1.409 177.480 176.117 -0.076 0.000 1.127 86 I CA -0.155 61.075 61.300 -0.115 0.000 1.247 86 I CB 1.188 39.111 38.000 -0.127 0.000 1.460 86 I HN -0.008 nan 8.210 nan 0.000 0.511 87 S N 3.545 119.205 115.700 -0.066 0.000 2.372 87 S HA -0.238 4.231 4.470 -0.002 0.000 0.227 87 S C 1.628 176.229 174.600 0.001 0.000 1.044 87 S CA 2.039 60.233 58.200 -0.011 0.000 1.050 87 S CB -0.037 63.150 63.200 -0.022 0.000 0.901 87 S HN 0.668 nan 8.310 nan 0.000 0.447 88 D N 0.161 120.527 120.400 -0.057 0.000 2.219 88 D HA -0.020 4.619 4.640 -0.002 0.000 0.205 88 D C 1.951 178.165 176.300 -0.143 0.000 0.970 88 D CA 0.767 54.715 54.000 -0.088 0.000 0.851 88 D CB -0.258 40.478 40.800 -0.106 0.000 0.943 88 D HN 0.336 nan 8.370 nan 0.000 0.488 89 V N 0.249 120.053 119.914 -0.184 0.000 2.446 89 V HA -0.201 3.918 4.120 -0.002 0.000 0.244 89 V C 2.106 178.031 176.094 -0.281 0.000 1.039 89 V CA 0.866 62.967 62.300 -0.331 0.000 1.045 89 V CB -0.615 30.886 31.823 -0.538 0.000 0.681 89 V HN 0.115 nan 8.190 nan 0.000 0.459 90 Y N 2.376 122.528 120.300 -0.247 0.000 2.114 90 Y HA -0.344 4.204 4.550 -0.002 0.000 0.282 90 Y C 2.885 178.701 175.900 -0.139 0.000 1.165 90 Y CA 2.514 60.534 58.100 -0.135 0.000 1.148 90 Y CB -0.696 37.727 38.460 -0.062 0.000 0.972 90 Y HN 0.460 nan 8.280 nan 0.000 0.504 91 T N -2.958 111.545 114.554 -0.085 0.000 2.788 91 T HA -0.171 4.178 4.350 -0.002 0.000 0.268 91 T C 1.990 176.541 174.700 -0.247 0.000 1.044 91 T CA 1.488 63.496 62.100 -0.154 0.000 1.139 91 T CB -1.246 67.617 68.868 -0.007 0.000 0.867 91 T HN 0.168 nan 8.240 nan 0.000 0.454 92 V N 3.016 122.794 119.914 -0.228 0.000 2.255 92 V HA -0.242 3.877 4.120 -0.002 0.000 0.247 92 V C 2.862 178.610 176.094 -0.577 0.000 1.051 92 V CA 2.193 64.335 62.300 -0.263 0.000 1.018 92 V CB -0.999 30.739 31.823 -0.141 0.000 0.641 92 V HN 0.686 nan 8.190 nan 0.000 0.445 93 N N 0.040 118.440 118.700 -0.499 0.000 2.149 93 N HA -0.214 4.525 4.740 -0.002 0.000 0.188 93 N C 1.756 176.845 175.510 -0.703 0.000 1.019 93 N CA 1.121 53.873 53.050 -0.498 0.000 0.857 93 N CB 0.041 38.422 38.487 -0.177 0.000 0.997 93 N HN 0.319 nan 8.380 nan 0.000 0.426 94 R N 0.005 120.106 120.500 -0.665 0.000 2.317 94 R HA 0.039 4.378 4.340 -0.002 0.000 0.208 94 R C -0.108 175.971 176.300 -0.368 0.000 0.914 94 R CA -0.201 55.598 56.100 -0.502 0.000 1.060 94 R CB -0.552 29.416 30.300 -0.554 0.000 1.015 94 R HN 0.220 nan 8.270 nan 0.000 0.498 95 F N 0.866 120.580 119.950 -0.393 0.000 2.983 95 F HA -0.234 4.292 4.527 -0.002 0.000 0.288 95 F C 0.703 176.149 175.800 -0.588 0.000 0.980 95 F CA 1.227 58.752 58.000 -0.792 0.000 0.965 95 F CB -2.547 35.885 39.000 -0.947 0.000 0.967 95 F HN 0.044 nan 8.300 nan 0.000 0.800 96 T N -3.713 110.760 114.554 -0.135 0.000 3.170 96 T HA 0.186 4.535 4.350 -0.002 0.000 0.288 96 T C 0.461 175.282 174.700 0.201 0.000 0.992 96 T CA -0.070 62.083 62.100 0.088 0.000 0.909 96 T CB 0.039 68.928 68.868 0.034 0.000 1.133 96 T HN 0.390 nan 8.240 nan 0.000 0.530 97 N N 2.411 121.266 118.700 0.259 0.000 2.415 97 N HA 0.262 5.001 4.740 -0.002 0.000 0.248 97 N C -0.087 175.712 175.510 0.482 0.000 1.271 97 N CA -0.164 53.062 53.050 0.294 0.000 0.913 97 N CB 1.285 39.922 38.487 0.250 0.000 1.129 97 N HN 0.457 nan 8.380 nan 0.000 0.444 98 S N -0.640 115.237 115.700 0.295 0.000 2.715 98 S HA 0.261 4.730 4.470 -0.002 0.000 0.307 98 S C 0.756 175.369 174.600 0.021 0.000 1.119 98 S CA -0.752 57.633 58.200 0.309 0.000 0.937 98 S CB 1.049 64.370 63.200 0.201 0.000 1.150 98 S HN 0.699 nan 8.310 nan 0.000 0.521 99 N N -0.093 118.574 118.700 -0.054 0.000 2.571 99 N HA -0.064 4.675 4.740 -0.002 0.000 0.189 99 N C 1.043 176.470 175.510 -0.138 0.000 1.154 99 N CA 1.169 54.073 53.050 -0.244 0.000 0.907 99 N CB -0.816 37.538 38.487 -0.222 0.000 0.977 99 N HN 0.783 nan 8.380 nan 0.000 0.449 100 T N -4.308 110.210 114.554 -0.061 0.000 3.069 100 T HA 0.070 4.419 4.350 -0.002 0.000 0.252 100 T C 0.539 175.205 174.700 -0.056 0.000 1.053 100 T CA -0.697 61.372 62.100 -0.051 0.000 0.964 100 T CB -0.455 68.402 68.868 -0.019 0.000 1.005 100 T HN 0.119 nan 8.240 nan 0.000 0.532 101 N N 2.813 121.470 118.700 -0.072 0.000 2.365 101 N HA -0.061 4.678 4.740 -0.002 0.000 0.265 101 N C 1.461 176.913 175.510 -0.097 0.000 1.288 101 N CA 0.721 53.720 53.050 -0.084 0.000 0.869 101 N CB 1.177 39.593 38.487 -0.118 0.000 1.071 101 N HN 0.524 nan 8.380 nan 0.000 0.480 102 S N 4.264 119.919 115.700 -0.075 0.000 2.423 102 S HA -0.089 4.380 4.470 -0.002 0.000 0.231 102 S C 1.958 176.517 174.600 -0.068 0.000 1.014 102 S CA 0.508 58.674 58.200 -0.057 0.000 0.965 102 S CB -0.086 63.087 63.200 -0.045 0.000 0.785 102 S HN 0.627 nan 8.310 nan 0.000 0.495 103 L N 1.634 122.789 121.223 -0.113 0.000 2.131 103 L HA -0.006 4.333 4.340 -0.002 0.000 0.206 103 L C 3.215 179.975 176.870 -0.184 0.000 1.087 103 L CA 1.498 56.257 54.840 -0.136 0.000 0.767 103 L CB -1.104 40.855 42.059 -0.167 0.000 0.917 103 L HN 0.578 nan 8.230 nan 0.000 0.441 104 T N -3.148 111.238 114.554 -0.280 0.000 2.904 104 T HA -0.248 4.100 4.350 -0.002 0.000 0.267 104 T C 1.766 176.438 174.700 -0.047 0.000 1.059 104 T CA 1.133 63.029 62.100 -0.340 0.000 1.137 104 T CB -0.220 68.247 68.868 -0.670 0.000 0.879 104 T HN 0.308 nan 8.240 nan 0.000 0.467 105 Q N 1.819 121.577 119.800 -0.069 0.000 2.061 105 Q HA 0.032 4.371 4.340 -0.002 0.000 0.204 105 Q C 1.601 177.670 176.000 0.116 0.000 0.984 105 Q CA 1.325 57.125 55.803 -0.005 0.000 0.846 105 Q CB -1.013 27.739 28.738 0.023 0.000 0.902 105 Q HN 0.672 nan 8.270 nan 0.000 0.421 109 Y N 2.067 122.430 120.300 0.105 0.000 2.457 109 Y HA 0.001 4.550 4.550 -0.002 0.000 0.292 109 Y C 2.386 178.278 175.900 -0.013 0.000 1.125 109 Y CA 1.436 59.580 58.100 0.074 0.000 1.254 109 Y CB -0.464 38.043 38.460 0.078 0.000 1.012 109 Y HN 0.148 nan 8.280 nan 0.000 0.555 110 Q N -0.755 119.068 119.800 0.039 0.000 2.124 110 Q HA -0.151 4.188 4.340 -0.002 0.000 0.202 110 Q C 2.022 178.033 176.000 0.018 0.000 0.977 110 Q CA 1.274 57.084 55.803 0.010 0.000 0.850 110 Q CB -0.648 28.090 28.738 -0.000 0.000 0.901 110 Q HN 0.439 nan 8.270 nan 0.000 0.429 111 F N -0.309 119.575 119.950 -0.110 0.000 2.095 111 F HA -0.203 4.323 4.527 -0.002 0.000 0.298 111 F C 2.208 177.680 175.800 -0.546 0.000 1.104 111 F CA 0.668 58.467 58.000 -0.334 0.000 1.232 111 F CB -1.324 37.411 39.000 -0.441 0.000 0.987 111 F HN 0.116 nan 8.300 nan 0.000 0.475 112 Y N -0.335 119.892 120.300 -0.121 0.000 2.293 112 Y HA -0.178 4.371 4.550 -0.001 0.000 0.291 112 Y C 2.392 178.217 175.900 -0.126 0.000 1.137 112 Y CA 1.386 59.391 58.100 -0.158 0.000 1.202 112 Y CB -0.933 37.436 38.460 -0.153 0.000 0.990 112 Y HN 0.047 nan 8.280 nan 0.000 0.537 113 N N 0.214 118.915 118.700 0.002 0.000 2.142 113 N HA -0.153 4.585 4.740 -0.002 0.000 0.186 113 N C 1.911 177.296 175.510 -0.208 0.000 1.023 113 N CA 1.359 54.365 53.050 -0.074 0.000 0.852 113 N CB -0.390 38.058 38.487 -0.064 0.000 0.998 113 N HN 0.278 nan 8.380 nan 0.000 0.424 114 A N 0.614 123.217 122.820 -0.361 0.000 1.902 114 A HA -0.058 4.261 4.320 -0.002 0.000 0.217 114 A C 2.324 179.578 177.584 -0.551 0.000 1.181 114 A CA 1.042 52.692 52.037 -0.645 0.000 0.623 114 A CB -0.829 17.210 19.000 -1.601 0.000 0.818 114 A HN 0.356 nan 8.150 nan 0.000 0.443 115 L N -1.952 119.000 121.223 -0.451 0.000 2.083 115 L HA -0.214 4.125 4.340 -0.002 0.000 0.209 115 L C 2.615 179.378 176.870 -0.178 0.000 1.083 115 L CA 1.876 56.544 54.840 -0.286 0.000 0.752 115 L CB -0.735 41.182 42.059 -0.238 0.000 0.899 115 L HN 0.627 nan 8.230 nan 0.000 0.433 116 Y N 1.158 121.311 120.300 -0.245 0.000 2.165 116 Y HA -0.265 4.284 4.550 -0.002 0.000 0.286 116 Y C 2.742 178.448 175.900 -0.324 0.000 1.155 116 Y CA 1.545 59.509 58.100 -0.226 0.000 1.164 116 Y CB -0.206 38.128 38.460 -0.210 0.000 0.978 116 Y HN -0.017 nan 8.280 nan 0.000 0.513 117 R N -0.512 119.611 120.500 -0.627 0.000 2.066 117 R HA -0.116 4.223 4.340 -0.002 0.000 0.232 117 R C 2.430 178.511 176.300 -0.366 0.000 1.131 117 R CA 2.110 57.667 56.100 -0.905 0.000 0.955 117 R CB -0.860 28.886 30.300 -0.925 0.000 0.851 117 R HN 0.554 nan 8.270 nan 0.000 0.432 118 T N -0.141 114.251 114.554 -0.271 0.000 2.708 118 T HA -0.099 4.250 4.350 -0.002 0.000 0.266 118 T C 1.644 176.273 174.700 -0.118 0.000 1.037 118 T CA 1.309 63.327 62.100 -0.136 0.000 1.146 118 T CB -0.355 68.436 68.868 -0.127 0.000 0.865 118 T HN 0.096 nan 8.240 nan 0.000 0.435 119 N N 1.690 120.289 118.700 -0.168 0.000 2.104 119 N HA -0.045 4.694 4.740 -0.002 0.000 0.190 119 N C 2.267 177.678 175.510 -0.165 0.000 1.024 119 N CA 1.495 54.457 53.050 -0.147 0.000 0.853 119 N CB -0.729 37.674 38.487 -0.139 0.000 1.008 119 N HN 0.455 nan 8.380 nan 0.000 0.424 120 S N 1.000 116.551 115.700 -0.249 0.000 2.356 120 S HA 0.009 4.478 4.470 -0.002 0.000 0.223 120 S C 1.324 175.812 174.600 -0.186 0.000 1.032 120 S CA 0.362 58.425 58.200 -0.229 0.000 1.005 120 S CB -0.059 63.014 63.200 -0.213 0.000 0.867 120 S HN 0.210 nan 8.310 nan 0.000 0.449 124 K N 1.128 121.405 120.400 -0.205 0.000 2.097 124 K HA -0.062 4.257 4.320 -0.002 0.000 0.206 124 K C 1.956 178.652 176.600 0.160 0.000 1.049 124 K CA 1.001 57.173 56.287 -0.192 0.000 0.933 124 K CB -0.059 31.972 32.500 -0.782 0.000 0.717 124 K HN 0.112 nan 8.250 nan 0.000 0.442 125 L N 1.900 123.251 121.223 0.213 0.000 2.012 125 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 125 L C 2.378 179.284 176.870 0.060 0.000 1.073 125 L CA 1.920 56.806 54.840 0.078 0.000 0.748 125 L CB -0.446 41.594 42.059 -0.031 0.000 0.891 125 L HN 0.115 nan 8.230 nan 0.000 0.431 126 E N -0.123 120.096 120.200 0.032 0.000 2.077 126 E HA -0.283 4.066 4.350 -0.002 0.000 0.193 126 E C 2.165 178.787 176.600 0.036 0.000 0.989 126 E CA 1.669 58.083 56.400 0.023 0.000 0.800 126 E CB -0.323 29.376 29.700 -0.001 0.000 0.746 126 E HN 0.614 nan 8.360 nan 0.000 0.452 127 E N 0.078 120.297 120.200 0.031 0.000 2.118 127 E HA -0.216 4.133 4.350 -0.002 0.000 0.195 127 E C 0.905 177.546 176.600 0.068 0.000 0.992 127 E CA 1.235 57.654 56.400 0.032 0.000 0.804 127 E CB 0.046 29.748 29.700 0.004 0.000 0.741 127 E HN 0.136 nan 8.360 nan 0.000 0.458 128 K N -0.074 120.405 120.400 0.132 0.000 2.455 128 K HA 0.076 4.395 4.320 -0.002 0.000 0.206 128 K C 1.466 178.162 176.600 0.160 0.000 1.027 128 K CA -0.066 56.315 56.287 0.157 0.000 1.113 128 K CB 0.559 33.242 32.500 0.306 0.000 0.850 128 K HN 0.095 nan 8.250 nan 0.000 0.503 129 K N 0.410 120.897 120.400 0.145 0.000 2.147 129 K HA -0.164 4.155 4.320 -0.002 0.000 0.205 129 K C 1.931 178.595 176.600 0.106 0.000 1.049 129 K CA 1.713 58.102 56.287 0.170 0.000 0.936 129 K CB -0.339 32.217 32.500 0.093 0.000 0.722 129 K HN 0.102 nan 8.250 nan 0.000 0.446 130 E N 2.597 122.816 120.200 0.032 0.000 2.265 130 E HA -0.232 4.117 4.350 -0.002 0.000 0.196 130 E C 1.838 178.393 176.600 -0.075 0.000 0.996 130 E CA 1.499 57.894 56.400 -0.009 0.000 0.832 130 E CB -0.729 28.962 29.700 -0.014 0.000 0.756 130 E HN 0.825 nan 8.360 nan 0.000 0.491 131 Q N -1.871 117.816 119.800 -0.187 0.000 2.425 131 Q HA 0.198 4.537 4.340 -0.002 0.000 0.204 131 Q C -0.383 175.296 176.000 -0.536 0.000 0.933 131 Q CA -0.085 55.481 55.803 -0.395 0.000 0.939 131 Q CB -0.050 28.355 28.738 -0.556 0.000 1.044 131 Q HN 0.421 nan 8.270 nan 0.000 0.513 132 F N 1.465 121.404 119.950 -0.018 0.000 2.522 132 F HA 0.356 4.882 4.527 -0.002 0.000 0.324 132 F C 0.359 176.177 175.800 0.030 0.000 1.077 132 F CA -1.267 56.731 58.000 -0.004 0.000 0.944 132 F CB 1.730 40.764 39.000 0.058 0.000 1.175 132 F HN 0.025 nan 8.300 nan 0.000 0.468 133 S N 0.063 115.925 115.700 0.270 0.000 2.576 133 S HA 0.059 4.528 4.470 -0.002 0.000 0.272 133 S C 0.982 175.686 174.600 0.173 0.000 1.352 133 S CA -0.179 58.126 58.200 0.174 0.000 1.021 133 S CB 0.857 64.146 63.200 0.149 0.000 0.887 133 S HN 0.696 nan 8.310 nan 0.000 0.542 134 T N 1.254 115.871 114.554 0.104 0.000 2.720 134 T HA -0.144 4.205 4.350 -0.002 0.000 0.268 134 T C 1.371 176.107 174.700 0.060 0.000 1.037 134 T CA 1.944 64.086 62.100 0.069 0.000 1.144 134 T CB -0.717 68.177 68.868 0.044 0.000 0.864 134 T HN 0.851 nan 8.240 nan 0.000 0.444 135 D N 0.204 120.650 120.400 0.077 0.000 2.097 135 D HA -0.097 4.542 4.640 -0.002 0.000 0.195 135 D C 1.721 178.061 176.300 0.067 0.000 0.989 135 D CA 0.836 54.874 54.000 0.064 0.000 0.827 135 D CB -0.320 40.528 40.800 0.078 0.000 0.966 135 D HN 0.326 nan 8.370 nan 0.000 0.456 136 F N 1.060 121.002 119.950 -0.012 0.000 2.146 136 F HA -0.100 4.426 4.527 -0.002 0.000 0.298 136 F C 2.358 178.076 175.800 -0.136 0.000 1.096 136 F CA 1.418 59.381 58.000 -0.062 0.000 1.275 136 F CB -0.382 38.588 39.000 -0.050 0.000 1.008 136 F HN -0.013 nan 8.300 nan 0.000 0.480 137 Q N 0.013 119.752 119.800 -0.100 0.000 2.077 137 Q HA -0.254 4.084 4.340 -0.002 0.000 0.206 137 Q C 1.934 177.799 176.000 -0.225 0.000 0.989 137 Q CA 1.805 57.487 55.803 -0.201 0.000 0.853 137 Q CB -0.411 28.302 28.738 -0.041 0.000 0.907 137 Q HN 0.405 nan 8.270 nan 0.000 0.418 138 N N -0.154 118.462 118.700 -0.140 0.000 2.166 138 N HA -0.082 4.657 4.740 -0.002 0.000 0.186 138 N C 1.784 177.197 175.510 -0.161 0.000 1.019 138 N CA 1.168 54.149 53.050 -0.115 0.000 0.856 138 N CB -0.234 38.217 38.487 -0.059 0.000 0.993 138 N HN 0.068 nan 8.380 nan 0.000 0.426 139 S N 0.125 115.689 115.700 -0.228 0.000 2.383 139 S HA -0.025 4.444 4.470 -0.002 0.000 0.227 139 S C 2.197 176.627 174.600 -0.283 0.000 1.026 139 S CA 0.578 58.639 58.200 -0.231 0.000 0.981 139 S CB -0.097 62.961 63.200 -0.236 0.000 0.818 139 S HN 0.082 nan 8.310 nan 0.000 0.472 140 V N 1.812 121.451 119.914 -0.459 0.000 2.323 140 V HA -0.138 3.981 4.120 -0.002 0.000 0.244 140 V C 2.267 178.261 176.094 -0.166 0.000 1.041 140 V CA 1.524 63.609 62.300 -0.358 0.000 1.025 140 V CB -0.501 31.005 31.823 -0.528 0.000 0.656 140 V HN 0.389 nan 8.190 nan 0.000 0.451 141 K N 0.295 120.599 120.400 -0.161 0.000 2.032 141 K HA -0.141 4.178 4.320 -0.002 0.000 0.209 141 K C 2.265 178.830 176.600 -0.058 0.000 1.048 141 K CA 1.574 57.809 56.287 -0.088 0.000 0.927 141 K CB -0.756 31.694 32.500 -0.083 0.000 0.712 141 K HN 0.549 nan 8.250 nan 0.000 0.441 142 G N 1.258 110.016 108.800 -0.071 0.000 2.446 142 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.217 142 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.217 142 G C 1.392 176.289 174.900 -0.006 0.000 1.168 142 G CA 1.119 46.191 45.100 -0.046 0.000 0.771 142 G HN 0.420 nan 8.290 nan 0.000 0.551 143 E N -0.757 119.436 120.200 -0.011 0.000 2.046 143 E HA -0.110 4.239 4.350 -0.002 0.000 0.190 143 E C 2.545 179.200 176.600 0.092 0.000 0.982 143 E CA 0.998 57.429 56.400 0.052 0.000 0.800 143 E CB -0.262 29.472 29.700 0.056 0.000 0.756 143 E HN 0.346 nan 8.360 nan 0.000 0.449 144 C N 0.558 119.880 119.300 0.038 0.000 2.398 144 C HA -0.142 4.317 4.460 -0.002 0.000 0.276 144 C C 2.603 177.599 174.990 0.010 0.000 1.222 144 C CA 0.726 59.758 59.018 0.022 0.000 1.746 144 C CB -0.934 26.811 27.740 0.009 0.000 2.039 144 C HN 0.488 nan 8.230 nan 0.000 0.470 145 L N -0.801 120.427 121.223 0.009 0.000 2.156 145 L HA -0.073 4.266 4.340 -0.002 0.000 0.208 145 L C 2.338 179.203 176.870 -0.008 0.000 1.095 145 L CA 1.180 56.013 54.840 -0.012 0.000 0.770 145 L CB -0.709 41.338 42.059 -0.021 0.000 0.914 145 L HN 0.326 nan 8.230 nan 0.000 0.439 146 F N 1.295 121.191 119.950 -0.090 0.000 2.069 146 F HA -0.274 4.252 4.527 -0.002 0.000 0.298 146 F C 2.260 178.011 175.800 -0.082 0.000 1.113 146 F CA 1.730 59.659 58.000 -0.119 0.000 1.214 146 F CB -0.211 38.687 39.000 -0.171 0.000 0.978 146 F HN -0.120 nan 8.300 nan 0.000 0.474 147 I N 0.132 120.688 120.570 -0.024 0.000 2.163 147 I HA -0.321 3.848 4.170 -0.002 0.000 0.243 147 I C 2.708 178.825 176.117 -0.001 0.000 1.085 147 I CA 1.802 63.056 61.300 -0.077 0.000 1.347 147 I CB -0.604 37.357 38.000 -0.065 0.000 1.044 147 I HN 0.122 nan 8.210 nan 0.000 0.408 148 R N 1.016 121.500 120.500 -0.026 0.000 2.073 148 R HA -0.135 4.204 4.340 -0.002 0.000 0.234 148 R C 2.386 178.645 176.300 -0.069 0.000 1.134 148 R CA 1.655 57.739 56.100 -0.027 0.000 0.952 148 R CB -0.613 29.648 30.300 -0.065 0.000 0.850 148 R HN 0.425 nan 8.270 nan 0.000 0.433 149 G N 0.134 108.850 108.800 -0.140 0.000 2.440 149 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.218 149 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.218 149 G C 1.258 176.031 174.900 -0.212 0.000 1.154 149 G CA 0.776 45.769 45.100 -0.179 0.000 0.767 149 G HN 0.397 nan 8.290 nan 0.000 0.552 150 F N 0.195 119.845 119.950 -0.499 0.000 2.113 150 F HA 0.007 4.533 4.527 -0.002 0.000 0.297 150 F C 2.514 178.112 175.800 -0.337 0.000 1.103 150 F CA 1.217 58.911 58.000 -0.511 0.000 1.248 150 F CB -0.169 38.343 39.000 -0.813 0.000 0.999 150 F HN 0.165 nan 8.300 nan 0.000 0.475 151 Y N 0.262 120.443 120.300 -0.198 0.000 2.200 151 Y HA -0.191 4.358 4.550 -0.002 0.000 0.290 151 Y C 2.359 177.927 175.900 -0.552 0.000 1.137 151 Y CA 1.651 59.522 58.100 -0.382 0.000 1.163 151 Y CB -0.737 37.575 38.460 -0.246 0.000 0.988 151 Y HN 0.035 nan 8.280 nan 0.000 0.518 152 L N -1.646 119.460 121.223 -0.194 0.000 2.083 152 L HA -0.241 4.098 4.340 -0.002 0.000 0.209 152 L C 2.287 179.083 176.870 -0.123 0.000 1.083 152 L CA 1.218 55.940 54.840 -0.198 0.000 0.752 152 L CB -0.635 41.367 42.059 -0.095 0.000 0.899 152 L HN 0.229 nan 8.230 nan 0.000 0.433 153 F N 0.959 120.743 119.950 -0.276 0.000 2.095 153 F HA -0.256 4.270 4.527 -0.002 0.000 0.298 153 F C 2.673 178.328 175.800 -0.243 0.000 1.104 153 F CA 1.594 59.455 58.000 -0.231 0.000 1.232 153 F CB -0.261 38.400 39.000 -0.565 0.000 0.987 153 F HN 0.067 nan 8.300 nan 0.000 0.475 154 Q N 0.333 119.672 119.800 -0.768 0.000 2.079 154 Q HA -0.160 4.179 4.340 -0.002 0.000 0.200 154 Q C 2.349 177.863 176.000 -0.810 0.000 0.974 154 Q CA 1.502 56.701 55.803 -1.007 0.000 0.840 154 Q CB -1.235 26.711 28.738 -1.321 0.000 0.898 154 Q HN 0.535 nan 8.270 nan 0.000 0.430 155 L N 0.844 121.520 121.223 -0.912 0.000 2.013 155 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 155 L C 2.073 178.901 176.870 -0.071 0.000 1.073 155 L CA 2.459 56.994 54.840 -0.508 0.000 0.753 155 L CB -0.762 40.978 42.059 -0.531 0.000 0.890 155 L HN 0.146 nan 8.230 nan 0.000 0.432 156 A N -1.294 121.408 122.820 -0.197 0.000 2.021 156 A HA -0.108 4.211 4.320 -0.002 0.000 0.216 156 A C 2.382 179.872 177.584 -0.156 0.000 1.163 156 A CA 1.125 53.000 52.037 -0.270 0.000 0.676 156 A CB -0.509 18.066 19.000 -0.709 0.000 0.818 156 A HN 0.490 nan 8.150 nan 0.000 0.453 157 K N -0.271 120.093 120.400 -0.060 0.000 2.097 157 K HA -0.158 4.161 4.320 -0.002 0.000 0.206 157 K C 1.539 178.277 176.600 0.230 0.000 1.049 157 K CA 1.553 57.880 56.287 0.067 0.000 0.933 157 K CB 0.011 32.218 32.500 -0.487 0.000 0.717 157 K HN 0.393 nan 8.250 nan 0.000 0.442 158 E N -0.947 119.356 120.200 0.171 0.000 2.216 158 E HA -0.031 4.318 4.350 -0.002 0.000 0.192 158 E C 1.269 177.892 176.600 0.037 0.000 0.973 158 E CA 0.797 57.294 56.400 0.160 0.000 0.851 158 E CB 0.218 30.045 29.700 0.213 0.000 0.804 158 E HN 0.294 nan 8.360 nan 0.000 0.477 159 F N 0.076 120.238 119.950 0.353 0.000 2.706 159 F HA 0.257 4.783 4.527 -0.002 0.000 0.313 159 F C 1.517 177.286 175.800 -0.051 0.000 1.096 159 F CA -0.056 58.091 58.000 0.245 0.000 1.219 159 F CB 0.607 39.794 39.000 0.312 0.000 1.051 159 F HN -0.132 nan 8.300 nan 0.000 0.568 160 K N 0.104 120.417 120.400 -0.145 0.000 10.650 160 K HA -0.262 4.057 4.320 -0.002 0.000 0.497 160 K C -0.961 175.449 176.600 -0.317 0.000 0.451 160 K CA 2.179 58.133 56.287 -0.555 0.000 1.788 160 K CB -1.365 30.469 32.500 -1.111 0.000 0.796 160 K HN 0.134 nan 8.250 nan 0.000 1.210 161 D N 0.696 120.981 120.400 -0.191 0.000 2.217 161 D HA 0.678 5.317 4.640 -0.002 0.000 0.243 161 D C -0.845 175.463 176.300 0.013 0.000 1.054 161 D CA 0.469 54.404 54.000 -0.108 0.000 0.838 161 D CB 1.764 42.504 40.800 -0.099 0.000 1.162 161 D HN 0.611 nan 8.370 nan 0.000 0.472 162 A N 2.421 125.258 122.820 0.030 0.000 2.610 162 A HA 0.667 4.986 4.320 -0.002 0.000 0.291 162 A C -2.911 174.734 177.584 0.101 0.000 1.086 162 A CA -1.454 50.660 52.037 0.128 0.000 0.677 162 A CB 1.200 20.334 19.000 0.222 0.000 1.278 162 A HN 0.278 nan 8.150 nan 0.000 0.414 163 P HA 0.265 nan 4.420 nan 0.000 0.265 163 P C -0.699 176.692 177.300 0.152 0.000 1.193 163 P CA 0.141 63.302 63.100 0.102 0.000 0.765 163 P CB 0.341 32.058 31.700 0.029 0.000 0.823 164 L N 5.118 126.397 121.223 0.092 0.000 2.360 164 L HA 0.286 4.625 4.340 -0.002 0.000 0.265 164 L C 0.011 176.920 176.870 0.065 0.000 1.066 164 L CA -0.168 54.708 54.840 0.060 0.000 0.929 164 L CB -0.390 41.677 42.059 0.012 0.000 1.306 164 L HN 0.185 nan 8.230 nan 0.000 0.434 165 R N 5.092 125.658 120.500 0.112 0.000 2.248 165 R HA 0.313 4.652 4.340 -0.002 0.000 0.337 165 R C 0.320 176.625 176.300 0.009 0.000 1.106 165 R CA -0.125 56.019 56.100 0.073 0.000 0.959 165 R CB 0.740 31.125 30.300 0.142 0.000 1.075 165 R HN 0.687 nan 8.270 nan 0.000 0.480 166 L N 0.827 122.034 121.223 -0.028 0.000 2.717 166 L HA 0.114 4.453 4.340 -0.002 0.000 0.239 166 L C 0.932 177.761 176.870 -0.068 0.000 1.086 166 L CA 0.278 55.089 54.840 -0.049 0.000 0.897 166 L CB 0.693 42.727 42.059 -0.041 0.000 1.214 166 L HN 0.599 nan 8.230 nan 0.000 0.508 167 T N -4.434 110.067 114.554 -0.088 0.000 2.905 167 T HA 0.612 4.961 4.350 -0.002 0.000 0.283 167 T C 0.995 175.620 174.700 -0.125 0.000 1.031 167 T CA -0.010 62.027 62.100 -0.105 0.000 1.002 167 T CB 2.168 70.968 68.868 -0.113 0.000 1.200 167 T HN -0.063 nan 8.240 nan 0.000 0.560 168 A N 0.734 123.483 122.820 -0.117 0.000 1.898 168 A HA 0.069 4.388 4.320 -0.002 0.000 0.216 168 A C 2.542 180.019 177.584 -0.178 0.000 1.181 168 A CA 1.917 53.893 52.037 -0.101 0.000 0.620 168 A CB -1.554 nan 19.000 nan 0.000 0.819 168 A HN 0.794 nan 8.150 nan 0.000 0.442 169 S N -0.179 115.366 115.700 -0.258 0.000 2.374 169 S HA -0.251 4.218 4.470 -0.002 0.000 0.227 169 S C 2.048 176.054 174.600 -0.990 0.000 1.037 169 S CA 1.919 59.834 58.200 -0.475 0.000 1.024 169 S CB -0.312 62.628 63.200 -0.433 0.000 0.861 169 S HN 0.737 nan 8.310 nan 0.000 0.456 170 Q N -0.325 119.021 119.800 -0.756 0.000 2.354 170 Q HA 0.206 4.545 4.340 -0.002 0.000 0.203 170 Q C 2.136 177.978 176.000 -0.263 0.000 0.933 170 Q CA 0.453 55.811 55.803 -0.743 0.000 0.901 170 Q CB -0.009 28.547 28.738 -0.303 0.000 1.007 170 Q HN 0.307 nan 8.270 nan 0.000 0.495 171 S N 0.787 116.404 115.700 -0.140 0.000 2.461 171 S HA 0.043 4.512 4.470 -0.002 0.000 0.228 171 S C -1.925 172.688 174.600 0.022 0.000 1.005 171 S CA -0.109 58.104 58.200 0.021 0.000 0.942 171 S CB -0.535 62.750 63.200 0.141 0.000 0.776 171 S HN 0.235 nan 8.310 nan 0.000 0.514 172 P HA 0.216 nan 4.420 nan 0.000 0.264 172 P C 0.555 177.875 177.300 0.033 0.000 1.193 172 P CA 0.453 63.560 63.100 0.011 0.000 0.763 172 P CB 0.493 32.225 31.700 0.054 0.000 0.810 173 S N 2.577 118.258 115.700 -0.031 0.000 2.402 173 S HA -0.177 4.292 4.470 -0.002 0.000 0.233 173 S C 1.582 176.181 174.600 -0.002 0.000 1.030 173 S CA 2.252 60.428 58.200 -0.039 0.000 1.003 173 S CB -1.256 61.883 63.200 -0.101 0.000 0.813 173 S HN 0.610 nan 8.310 nan 0.000 0.477 174 T N -2.260 112.304 114.554 0.017 0.000 3.107 174 T HA 0.334 4.683 4.350 -0.002 0.000 0.249 174 T C 0.297 175.029 174.700 0.053 0.000 1.096 174 T CA -0.478 61.632 62.100 0.017 0.000 1.012 174 T CB -0.634 68.236 68.868 0.003 0.000 0.977 174 T HN 0.266 nan 8.240 nan 0.000 0.527 175 F N 4.449 124.375 119.950 -0.039 0.000 2.502 175 F HA 0.386 4.912 4.527 -0.001 0.000 0.371 175 F C -2.455 173.325 175.800 -0.032 0.000 1.083 175 F CA -2.901 55.082 58.000 -0.029 0.000 1.174 175 F CB 0.428 39.415 39.000 -0.021 0.000 1.096 175 F HN -0.028 nan 8.300 nan 0.000 0.545 176 P HA 0.233 nan 4.420 nan 0.000 0.271 176 P C -1.369 175.691 177.300 -0.401 0.000 1.216 176 P CA -0.084 62.780 63.100 -0.393 0.000 0.771 176 P CB 1.089 32.568 31.700 -0.368 0.000 0.864 177 L N 2.658 123.806 121.223 -0.126 0.000 2.639 177 L HA 0.589 4.928 4.340 -0.002 0.000 0.264 177 L C -0.688 176.181 176.870 -0.003 0.000 0.948 177 L CA -0.827 54.012 54.840 -0.001 0.000 0.912 177 L CB 1.181 43.342 42.059 0.169 0.000 1.294 177 L HN 0.437 nan 8.230 nan 0.000 0.412 178 A N 4.349 127.165 122.820 -0.007 0.000 2.406 178 A HA 0.434 4.753 4.320 -0.002 0.000 0.243 178 A C 0.070 177.661 177.584 0.011 0.000 1.082 178 A CA -0.147 51.886 52.037 -0.007 0.000 0.786 178 A CB 0.148 19.141 19.000 -0.012 0.000 1.029 178 A HN 0.700 nan 8.150 nan 0.000 0.495 179 K N 1.002 121.406 120.400 0.006 0.000 2.295 179 K HA 0.332 4.651 4.320 -0.002 0.000 0.270 179 K C -0.153 176.446 176.600 -0.002 0.000 1.011 179 K CA 0.025 56.320 56.287 0.012 0.000 0.953 179 K CB 0.658 33.162 32.500 0.007 0.000 0.956 179 K HN 0.592 nan 8.250 nan 0.000 0.477 180 S N 0.950 116.647 115.700 -0.006 0.000 2.578 180 S HA 0.160 4.629 4.470 -0.002 0.000 0.283 180 S C -0.097 174.463 174.600 -0.066 0.000 1.195 180 S CA -0.889 57.294 58.200 -0.028 0.000 1.050 180 S CB 1.369 64.554 63.200 -0.025 0.000 1.012 180 S HN 0.680 nan 8.310 nan 0.000 0.511 181 S N 1.592 117.245 115.700 -0.079 0.000 2.584 181 S HA 0.074 4.543 4.470 -0.002 0.000 0.270 181 S C 1.154 175.633 174.600 -0.203 0.000 1.346 181 S CA -0.357 57.767 58.200 -0.125 0.000 1.018 181 S CB 0.381 63.521 63.200 -0.099 0.000 0.899 181 S HN 0.823 nan 8.310 nan 0.000 0.542 182 Q N 1.628 121.241 119.800 -0.313 0.000 2.096 182 Q HA -0.238 4.101 4.340 -0.002 0.000 0.208 182 Q C 2.273 177.982 176.000 -0.486 0.000 0.993 182 Q CA 1.996 57.459 55.803 -0.567 0.000 0.862 182 Q CB -0.830 27.486 28.738 -0.703 0.000 0.915 182 Q HN 0.976 nan 8.270 nan 0.000 0.416 183 A N 0.775 123.456 122.820 -0.232 0.000 1.902 183 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 183 A C 1.692 179.273 177.584 -0.006 0.000 1.181 183 A CA 1.889 53.902 52.037 -0.039 0.000 0.623 183 A CB -0.615 18.385 19.000 -0.001 0.000 0.818 183 A HN 0.477 nan 8.150 nan 0.000 0.443 184 D N -0.168 120.202 120.400 -0.050 0.000 2.144 184 D HA -0.063 4.576 4.640 -0.002 0.000 0.200 184 D C 1.859 178.148 176.300 -0.018 0.000 0.978 184 D CA 0.945 54.932 54.000 -0.021 0.000 0.833 184 D CB -0.285 40.498 40.800 -0.029 0.000 0.961 184 D HN 0.536 nan 8.370 nan 0.000 0.470 185 I N -0.174 120.351 120.570 -0.076 0.000 2.202 185 I HA -0.232 3.937 4.170 -0.002 0.000 0.242 185 I C 2.164 178.328 176.117 0.079 0.000 1.091 185 I CA 0.710 61.973 61.300 -0.062 0.000 1.368 185 I CB -0.201 37.698 38.000 -0.169 0.000 1.058 185 I HN 0.070 nan 8.210 nan 0.000 0.410 186 W N 1.083 122.351 121.300 -0.052 0.000 2.374 186 W HA -0.094 4.565 4.660 -0.001 0.000 0.288 186 W C 2.752 179.235 176.519 -0.060 0.000 1.218 186 W CA 1.012 58.329 57.345 -0.046 0.000 1.245 186 W CB -1.150 28.304 29.460 -0.009 0.000 1.126 186 W HN 0.149 nan 8.180 nan 0.000 0.545 187 A N -0.151 122.769 122.820 0.166 0.000 1.902 187 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 187 A C 1.967 179.575 177.584 0.041 0.000 1.181 187 A CA 2.068 54.155 52.037 0.083 0.000 0.623 187 A CB -0.795 18.242 19.000 0.061 0.000 0.818 187 A HN 0.262 nan 8.150 nan 0.000 0.443 188 Q N -0.064 119.756 119.800 0.033 0.000 2.084 188 Q HA -0.018 4.321 4.340 -0.002 0.000 0.202 188 Q C 2.052 178.043 176.000 -0.014 0.000 0.978 188 Q CA 2.155 57.960 55.803 0.003 0.000 0.844 188 Q CB -0.632 28.102 28.738 -0.008 0.000 0.898 188 Q HN 0.542 nan 8.270 nan 0.000 0.426 189 A N 0.623 123.444 122.820 0.002 0.000 1.908 189 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 189 A C 1.986 179.507 177.584 -0.106 0.000 1.181 189 A CA 1.849 53.857 52.037 -0.049 0.000 0.627 189 A CB -0.501 18.495 19.000 -0.006 0.000 0.818 189 A HN 0.420 nan 8.150 nan 0.000 0.445 190 K N -0.604 119.733 120.400 -0.105 0.000 2.057 190 K HA -0.140 4.179 4.320 -0.002 0.000 0.207 190 K C 1.973 178.527 176.600 -0.078 0.000 1.049 190 K CA 1.329 57.525 56.287 -0.151 0.000 0.931 190 K CB -0.153 32.254 32.500 -0.156 0.000 0.714 190 K HN 0.351 nan 8.250 nan 0.000 0.440 191 E N 1.311 121.488 120.200 -0.038 0.000 2.058 191 E HA -0.186 4.163 4.350 -0.002 0.000 0.194 191 E C 1.713 178.293 176.600 -0.033 0.000 0.997 191 E CA 1.309 57.697 56.400 -0.019 0.000 0.801 191 E CB -0.315 29.379 29.700 -0.009 0.000 0.746 191 E HN 0.268 nan 8.360 nan 0.000 0.450 192 D N 0.324 120.694 120.400 -0.050 0.000 2.097 192 D HA -0.112 4.527 4.640 -0.002 0.000 0.195 192 D C 2.207 178.469 176.300 -0.064 0.000 0.989 192 D CA 0.726 54.693 54.000 -0.056 0.000 0.827 192 D CB -0.295 40.462 40.800 -0.071 0.000 0.966 192 D HN 0.148 nan 8.370 nan 0.000 0.456 193 L N 0.368 121.535 121.223 -0.093 0.000 2.217 193 L HA -0.073 4.266 4.340 -0.002 0.000 0.211 193 L C 2.306 179.128 176.870 -0.081 0.000 1.107 193 L CA 0.839 55.623 54.840 -0.093 0.000 0.783 193 L CB -0.092 41.876 42.059 -0.152 0.000 0.919 193 L HN -0.051 nan 8.230 nan 0.000 0.442 194 K N -0.555 119.813 120.400 -0.053 0.000 2.057 194 K HA -0.125 4.194 4.320 -0.002 0.000 0.207 194 K C 2.094 178.678 176.600 -0.026 0.000 1.049 194 K CA 1.797 58.079 56.287 -0.009 0.000 0.931 194 K CB -0.241 32.282 32.500 0.039 0.000 0.714 194 K HN 0.236 nan 8.250 nan 0.000 0.440 195 T N 1.064 115.602 114.554 -0.026 0.000 2.737 195 T HA -0.132 4.217 4.350 -0.002 0.000 0.265 195 T C 1.976 176.649 174.700 -0.046 0.000 1.038 195 T CA 1.315 63.399 62.100 -0.026 0.000 1.144 195 T CB -0.269 68.586 68.868 -0.021 0.000 0.866 195 T HN 0.318 nan 8.240 nan 0.000 0.434 196 A N 1.733 124.524 122.820 -0.049 0.000 1.892 196 A HA 0.017 4.336 4.320 -0.002 0.000 0.218 196 A C 2.675 180.190 177.584 -0.115 0.000 1.188 196 A CA 2.113 54.122 52.037 -0.046 0.000 0.631 196 A CB -1.282 17.734 19.000 0.027 0.000 0.822 196 A HN 0.519 nan 8.150 nan 0.000 0.447 197 A N 0.186 122.878 122.820 -0.213 0.000 1.940 197 A HA -0.135 4.184 4.320 -0.002 0.000 0.219 197 A C 2.478 179.896 177.584 -0.277 0.000 1.176 197 A CA 2.521 54.277 52.037 -0.468 0.000 0.631 197 A CB -0.991 17.369 19.000 -1.067 0.000 0.814 197 A HN 1.140 nan 8.150 nan 0.000 0.446 198 S N -0.833 114.794 115.700 -0.122 0.000 2.453 198 S HA 0.078 4.547 4.470 -0.002 0.000 0.231 198 S C 1.511 176.098 174.600 -0.022 0.000 1.005 198 S CA 1.257 59.445 58.200 -0.021 0.000 0.949 198 S CB -0.332 62.876 63.200 0.013 0.000 0.774 198 S HN 0.455 nan 8.310 nan 0.000 0.510 199 L N -0.095 121.100 121.223 -0.048 0.000 2.609 199 L HA 0.462 4.801 4.340 -0.002 0.000 0.230 199 L C 0.486 177.326 176.870 -0.050 0.000 1.087 199 L CA -0.088 54.727 54.840 -0.042 0.000 0.874 199 L CB 0.038 42.068 42.059 -0.048 0.000 1.114 199 L HN 0.210 nan 8.230 nan 0.000 0.488 200 L N 1.163 122.346 121.223 -0.065 0.000 2.421 200 L HA 0.327 4.666 4.340 -0.002 0.000 0.263 200 L C -1.972 174.875 176.870 -0.039 0.000 1.122 200 L CA -1.691 53.108 54.840 -0.068 0.000 0.804 200 L CB 0.727 42.721 42.059 -0.109 0.000 1.150 200 L HN -0.178 nan 8.230 nan 0.000 0.457 201 P HA 0.138 nan 4.420 nan 0.000 0.278 201 P C 0.583 177.884 177.300 0.002 0.000 1.258 201 P CA -0.402 62.688 63.100 -0.016 0.000 0.811 201 P CB 1.540 33.228 31.700 -0.019 0.000 1.063 202 I N -0.078 120.488 120.570 -0.006 0.000 2.546 202 I HA -0.053 4.116 4.170 -0.002 0.000 0.255 202 I C 0.738 176.859 176.117 0.007 0.000 1.163 202 I CA 1.220 62.518 61.300 -0.003 0.000 1.457 202 I CB 0.153 38.085 38.000 -0.113 0.000 1.092 202 I HN 0.479 nan 8.210 nan 0.000 0.434 203 T N -1.807 112.741 114.554 -0.009 0.000 2.916 203 T HA 0.485 4.834 4.350 -0.002 0.000 0.292 203 T C -0.584 174.116 174.700 -0.000 0.000 1.055 203 T CA -0.806 61.295 62.100 0.000 0.000 1.009 203 T CB 2.285 71.144 68.868 -0.015 0.000 1.118 203 T HN 0.048 nan 8.240 nan 0.000 0.497 204 N N -0.046 118.658 118.700 0.005 0.000 2.825 204 N HA 0.341 5.080 4.740 -0.002 0.000 0.253 204 N C -1.385 174.124 175.510 -0.001 0.000 1.426 204 N CA -0.757 52.291 53.050 -0.003 0.000 0.851 204 N CB 2.356 40.833 38.487 -0.018 0.000 1.470 204 N HN 0.717 nan 8.380 nan 0.000 0.517 205 K N 0.711 121.108 120.400 -0.005 0.000 2.440 205 K HA 0.124 4.443 4.320 -0.002 0.000 0.270 205 K C 0.495 177.079 176.600 -0.025 0.000 0.980 205 K CA 0.024 56.304 56.287 -0.012 0.000 0.953 205 K CB 0.705 33.199 32.500 -0.010 0.000 0.925 205 K HN 0.448 nan 8.250 nan 0.000 0.497 206 I N 1.565 122.114 120.570 -0.035 0.000 2.752 206 I HA -0.142 4.027 4.170 -0.002 0.000 0.289 206 I C 1.116 177.168 176.117 -0.109 0.000 1.197 206 I CA 1.578 62.842 61.300 -0.061 0.000 1.432 206 I CB -0.017 37.948 38.000 -0.058 0.000 1.359 206 I HN 0.988 nan 8.210 nan 0.000 0.571 207 G N 5.543 114.245 108.800 -0.162 0.000 2.179 207 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.260 207 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.260 207 G C 0.133 174.925 174.900 -0.181 0.000 0.977 207 G CA 0.098 45.032 45.100 -0.276 0.000 0.641 207 G HN 0.607 nan 8.290 nan 0.000 0.533 208 K N 1.420 121.785 120.400 -0.059 0.000 2.207 208 K HA 0.540 4.858 4.320 -0.002 0.000 0.255 208 K C -2.511 174.064 176.600 -0.041 0.000 0.941 208 K CA -2.010 54.262 56.287 -0.026 0.000 0.825 208 K CB 2.673 35.161 32.500 -0.020 0.000 1.119 208 K HN 0.051 nan 8.250 nan 0.000 0.430 209 P HA 0.040 nan 4.420 nan 0.000 0.277 209 P C -0.581 176.529 177.300 -0.318 0.000 1.240 209 P CA -0.316 62.463 63.100 -0.536 0.000 0.798 209 P CB 1.003 31.892 31.700 -1.352 0.000 0.979 210 T N -2.061 112.332 114.554 -0.268 0.000 2.937 210 T HA 0.209 4.558 4.350 -0.002 0.000 0.283 210 T C 1.497 176.132 174.700 -0.107 0.000 1.012 210 T CA -0.570 61.472 62.100 -0.096 0.000 0.997 210 T CB 0.983 69.888 68.868 0.062 0.000 1.136 210 T HN 0.517 nan 8.240 nan 0.000 0.551 211 Q N 0.393 120.194 119.800 0.002 0.000 2.170 211 Q HA -0.007 4.332 4.340 -0.002 0.000 0.203 211 Q C 2.106 178.158 176.000 0.086 0.000 0.976 211 Q CA 1.753 57.538 55.803 -0.030 0.000 0.858 211 Q CB -1.060 27.719 28.738 0.069 0.000 0.907 211 Q HN 0.869 nan 8.270 nan 0.000 0.433 212 G N 1.138 110.134 108.800 0.328 0.000 2.422 212 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.218 212 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.218 212 G C 1.606 176.598 174.900 0.153 0.000 1.146 212 G CA 0.912 46.227 45.100 0.359 0.000 0.769 212 G HN 0.526 nan 8.290 nan 0.000 0.547 213 A N 1.202 124.047 122.820 0.042 0.000 1.902 213 A HA 0.244 4.563 4.320 -0.002 0.000 0.217 213 A C 2.808 180.422 177.584 0.051 0.000 1.181 213 A CA 2.289 54.292 52.037 -0.056 0.000 0.623 213 A CB -0.764 18.021 19.000 -0.359 0.000 0.818 213 A HN 0.753 nan 8.150 nan 0.000 0.443 214 A N -1.414 121.392 122.820 -0.024 0.000 1.898 214 A HA -0.038 4.281 4.320 -0.002 0.000 0.216 214 A C 2.078 179.664 177.584 0.003 0.000 1.181 214 A CA 1.544 53.626 52.037 0.076 0.000 0.620 214 A CB -0.785 18.167 19.000 -0.080 0.000 0.819 214 A HN 0.544 nan 8.150 nan 0.000 0.442 215 Y N -0.019 120.308 120.300 0.044 0.000 2.224 215 Y HA -0.072 4.477 4.550 -0.002 0.000 0.289 215 Y C 2.913 178.798 175.900 -0.024 0.000 1.146 215 Y CA 0.554 58.664 58.100 0.017 0.000 1.182 215 Y CB -0.798 37.677 38.460 0.026 0.000 0.983 215 Y HN 0.327 nan 8.280 nan 0.000 0.524 216 A N -0.127 122.767 122.820 0.124 0.000 1.898 216 A HA -0.075 4.244 4.320 -0.002 0.000 0.216 216 A C 2.472 180.027 177.584 -0.049 0.000 1.181 216 A CA 1.720 53.773 52.037 0.026 0.000 0.620 216 A CB -1.177 17.825 19.000 0.004 0.000 0.819 216 A HN 0.374 nan 8.150 nan 0.000 0.442 217 A N -0.521 122.274 122.820 -0.041 0.000 1.902 217 A HA -0.018 4.301 4.320 -0.002 0.000 0.217 217 A C 2.126 179.479 177.584 -0.384 0.000 1.181 217 A CA 1.708 53.626 52.037 -0.198 0.000 0.623 217 A CB -0.587 18.359 19.000 -0.090 0.000 0.818 217 A HN 0.657 nan 8.150 nan 0.000 0.443 218 L N 0.163 121.233 121.223 -0.255 0.000 2.017 218 L HA -0.001 4.338 4.340 -0.002 0.000 0.208 218 L C 2.410 179.031 176.870 -0.414 0.000 1.073 218 L CA 2.338 56.955 54.840 -0.373 0.000 0.745 218 L CB -1.144 40.812 42.059 -0.171 0.000 0.894 218 L HN 0.297 nan 8.230 nan 0.000 0.432 219 G N -0.775 107.952 108.800 -0.121 0.000 2.440 219 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.218 219 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.218 219 G C 1.744 176.585 174.900 -0.098 0.000 1.154 219 G CA 0.996 46.105 45.100 0.016 0.000 0.767 219 G HN 0.451 nan 8.290 nan 0.000 0.552 220 K N 0.062 120.301 120.400 -0.268 0.000 2.057 220 K HA 0.013 4.332 4.320 -0.002 0.000 0.207 220 K C 2.500 178.772 176.600 -0.548 0.000 1.049 220 K CA 0.946 57.016 56.287 -0.363 0.000 0.931 220 K CB -0.242 31.916 32.500 -0.570 0.000 0.714 220 K HN 0.394 nan 8.250 nan 0.000 0.440 221 I N 0.240 120.313 120.570 -0.828 0.000 2.208 221 I HA -0.299 3.869 4.170 -0.002 0.000 0.245 221 I C 1.907 177.762 176.117 -0.437 0.000 1.097 221 I CA 1.260 62.054 61.300 -0.844 0.000 1.363 221 I CB -0.454 37.021 38.000 -0.875 0.000 1.051 221 I HN 0.172 nan 8.210 nan 0.000 0.413 222 Y N 0.544 120.687 120.300 -0.261 0.000 2.224 222 Y HA -0.172 4.377 4.550 -0.002 0.000 0.289 222 Y C 2.608 178.365 175.900 -0.238 0.000 1.146 222 Y CA 0.902 58.879 58.100 -0.205 0.000 1.182 222 Y CB -1.171 37.198 38.460 -0.152 0.000 0.983 222 Y HN -0.076 nan 8.280 nan 0.000 0.524 223 V N -1.389 118.544 119.914 0.031 0.000 2.343 223 V HA -0.307 3.812 4.120 -0.002 0.000 0.247 223 V C 1.831 177.916 176.094 -0.014 0.000 1.051 223 V CA 1.702 64.031 62.300 0.049 0.000 1.036 223 V CB -0.831 31.157 31.823 0.275 0.000 0.654 223 V HN 0.324 nan 8.190 nan 0.000 0.451 224 Y N 0.573 120.764 120.300 -0.181 0.000 2.421 224 Y HA -0.070 4.479 4.550 -0.002 0.000 0.292 224 Y C 2.358 178.220 175.900 -0.062 0.000 1.136 224 Y CA 0.914 58.937 58.100 -0.128 0.000 1.255 224 Y CB -0.168 38.120 38.460 -0.287 0.000 0.991 224 Y HN 0.399 nan 8.280 nan 0.000 0.552 225 E N -0.186 120.010 120.200 -0.006 0.000 2.474 225 E HA -0.008 4.341 4.350 -0.002 0.000 0.195 225 E C -0.068 176.410 176.600 -0.205 0.000 1.039 225 E CA 0.275 56.682 56.400 0.013 0.000 0.881 225 E CB 0.080 29.823 29.700 0.071 0.000 0.970 225 E HN 0.423 nan 8.360 nan 0.000 0.486 226 E N 0.822 120.711 120.200 -0.519 0.000 2.637 226 E HA -0.199 4.150 4.350 -0.002 0.000 0.265 226 E C -0.120 175.730 176.600 -1.249 0.000 1.073 226 E CA 0.097 55.778 56.400 -1.199 0.000 0.778 226 E CB -1.438 27.952 29.700 -0.516 0.000 1.362 226 E HN 0.100 nan 8.360 nan 0.000 0.413 227 N N 0.178 118.408 118.700 -0.783 0.000 3.034 227 N HA 0.092 4.831 4.740 -0.002 0.000 0.265 227 N C 0.271 175.540 175.510 -0.402 0.000 1.166 227 N CA -0.156 52.612 53.050 -0.469 0.000 1.081 227 N CB -0.088 38.267 38.487 -0.221 0.000 1.378 227 N HN 0.260 nan 8.380 nan 0.000 0.520 228 W N 0.990 122.251 121.300 -0.065 0.000 2.381 228 W HA -0.107 4.553 4.660 -0.002 0.000 0.301 228 W C 2.152 178.564 176.519 -0.179 0.000 1.205 228 W CA 0.043 57.329 57.345 -0.099 0.000 1.285 228 W CB 0.018 29.431 29.460 -0.078 0.000 1.133 228 W HN 0.412 nan 8.180 nan 0.000 0.521 229 Q N 1.014 120.820 119.800 0.011 0.000 2.119 229 Q HA -0.174 4.165 4.340 -0.002 0.000 0.201 229 Q C 1.948 177.832 176.000 -0.192 0.000 0.972 229 Q CA 1.638 57.389 55.803 -0.087 0.000 0.847 229 Q CB -0.334 28.365 28.738 -0.065 0.000 0.903 229 Q HN 0.105 nan 8.270 nan 0.000 0.433 230 E N -0.159 119.839 120.200 -0.336 0.000 2.106 230 E HA -0.093 4.255 4.350 -0.002 0.000 0.192 230 E C 1.824 178.138 176.600 -0.478 0.000 0.984 230 E CA 1.010 57.050 56.400 -0.601 0.000 0.806 230 E CB -0.432 28.509 29.700 -1.265 0.000 0.750 230 E HN 0.445 nan 8.360 nan 0.000 0.458 231 A N 1.408 124.069 122.820 -0.265 0.000 1.883 231 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 231 A C 2.359 179.911 177.584 -0.054 0.000 1.186 231 A CA 1.446 53.490 52.037 0.011 0.000 0.624 231 A CB -0.786 18.281 19.000 0.113 0.000 0.822 231 A HN 0.199 nan 8.150 nan 0.000 0.444 232 I N 0.032 120.517 120.570 -0.142 0.000 2.208 232 I HA -0.281 3.888 4.170 -0.002 0.000 0.245 232 I C 2.062 178.109 176.117 -0.117 0.000 1.097 232 I CA 1.335 62.507 61.300 -0.214 0.000 1.363 232 I CB -0.461 37.309 38.000 -0.383 0.000 1.051 232 I HN 0.297 nan 8.210 nan 0.000 0.413 233 N N 0.396 119.027 118.700 -0.114 0.000 2.223 233 N HA -0.130 4.609 4.740 -0.002 0.000 0.185 233 N C 1.806 177.268 175.510 -0.079 0.000 1.016 233 N CA 1.765 54.766 53.050 -0.082 0.000 0.863 233 N CB -0.333 38.096 38.487 -0.097 0.000 0.983 233 N HN 0.438 nan 8.380 nan 0.000 0.429 234 V N -2.364 117.519 119.914 -0.053 0.000 2.992 234 V HA 0.173 4.292 4.120 -0.002 0.000 0.250 234 V C 1.864 177.897 176.094 -0.102 0.000 1.090 234 V CA 0.685 62.943 62.300 -0.070 0.000 1.101 234 V CB -0.439 31.472 31.823 0.147 0.000 0.743 234 V HN 0.052 nan 8.190 nan 0.000 0.468 235 L N -0.181 121.015 121.223 -0.045 0.000 2.202 235 L HA 0.124 4.463 4.340 -0.002 0.000 0.205 235 L C 2.846 179.701 176.870 -0.024 0.000 1.083 235 L CA 1.350 56.166 54.840 -0.040 0.000 0.790 235 L CB -0.554 41.481 42.059 -0.040 0.000 0.942 235 L HN 0.310 nan 8.230 nan 0.000 0.452 236 E N 1.245 121.444 120.200 -0.003 0.000 2.118 236 E HA -0.205 4.144 4.350 -0.002 0.000 0.195 236 E C -0.594 176.069 176.600 0.105 0.000 0.992 236 E CA 1.452 57.907 56.400 0.092 0.000 0.804 236 E CB -0.893 28.903 29.700 0.160 0.000 0.741 236 E HN 0.291 nan 8.360 nan 0.000 0.458 237 P HA -0.094 nan 4.420 nan 0.000 0.222 237 P C 1.332 178.693 177.300 0.102 0.000 1.147 237 P CA 0.905 64.054 63.100 0.082 0.000 0.790 237 P CB -0.156 31.554 31.700 0.017 0.000 0.780 238 L N -1.134 120.040 121.223 -0.082 0.000 2.456 238 L HA -0.066 4.273 4.340 -0.002 0.000 0.224 238 L C 1.922 178.937 176.870 0.242 0.000 1.148 238 L CA 1.680 56.395 54.840 -0.208 0.000 0.825 238 L CB -1.359 40.633 42.059 -0.113 0.000 0.937 238 L HN 0.156 nan 8.230 nan 0.000 0.450 239 T N -4.142 110.600 114.554 0.313 0.000 3.107 239 T HA 0.117 4.466 4.350 -0.002 0.000 0.249 239 T C 0.753 175.630 174.700 0.295 0.000 1.096 239 T CA -0.155 62.194 62.100 0.414 0.000 1.012 239 T CB 0.242 69.365 68.868 0.425 0.000 0.977 239 T HN 0.102 nan 8.240 nan 0.000 0.527 240 Q N 0.989 120.956 119.800 0.278 0.000 2.484 240 Q HA 0.443 4.782 4.340 -0.002 0.000 0.285 240 Q C -0.755 175.374 176.000 0.215 0.000 1.097 240 Q CA -0.937 54.994 55.803 0.212 0.000 0.802 240 Q CB 1.133 29.979 28.738 0.180 0.000 1.444 240 Q HN 0.164 nan 8.270 nan 0.000 0.429 241 N N 2.716 121.483 118.700 0.111 0.000 2.345 241 N HA 0.009 4.748 4.740 -0.002 0.000 0.243 241 N C -1.610 173.907 175.510 0.012 0.000 1.246 241 N CA -0.323 52.750 53.050 0.037 0.000 0.863 241 N CB 0.206 38.699 38.487 0.010 0.000 1.096 241 N HN 0.322 nan 8.380 nan 0.000 0.446 242 P HA 0.056 nan 4.420 nan 0.000 0.257 242 P C -0.510 176.601 177.300 -0.316 0.000 1.281 242 P CA 0.171 63.135 63.100 -0.227 0.000 0.826 242 P CB 0.125 31.660 31.700 -0.274 0.000 1.237 243 Y N 1.023 121.272 120.300 -0.086 0.000 2.357 243 Y HA 0.195 4.744 4.550 -0.002 0.000 0.340 243 Y C 2.106 177.855 175.900 -0.251 0.000 1.260 243 Y CA 0.608 58.568 58.100 -0.234 0.000 1.425 243 Y CB 0.285 38.626 38.460 -0.198 0.000 1.326 243 Y HN -0.118 nan 8.280 nan 0.000 0.580 244 T N -3.123 111.277 114.554 -0.257 0.000 3.145 244 T HA 0.229 4.578 4.350 -0.002 0.000 0.281 244 T C -0.582 173.986 174.700 -0.219 0.000 1.003 244 T CA -0.377 61.608 62.100 -0.191 0.000 0.901 244 T CB -0.724 68.052 68.868 -0.152 0.000 1.112 244 T HN 0.279 nan 8.240 nan 0.000 0.535 245 Y N 3.762 123.962 120.300 -0.167 0.000 2.620 245 Y HA 0.424 4.973 4.550 -0.002 0.000 0.330 245 Y C 0.778 176.251 175.900 -0.713 0.000 1.186 245 Y CA -0.849 56.971 58.100 -0.467 0.000 1.467 245 Y CB 0.436 38.448 38.460 -0.748 0.000 1.262 245 Y HN 0.384 nan 8.280 nan 0.000 0.550 246 K N 2.011 122.259 120.400 -0.254 0.000 2.532 246 K HA 0.619 4.938 4.320 -0.002 0.000 0.265 246 K C -1.727 174.997 176.600 0.206 0.000 0.948 246 K CA -0.922 55.342 56.287 -0.038 0.000 0.842 246 K CB 1.420 33.940 32.500 0.033 0.000 1.392 246 K HN 0.539 nan 8.250 nan 0.000 0.436 247 L N 2.839 124.268 121.223 0.343 0.000 2.410 247 L HA 0.139 4.478 4.340 -0.002 0.000 0.273 247 L C 0.583 177.539 176.870 0.142 0.000 1.152 247 L CA -0.924 54.082 54.840 0.277 0.000 0.855 247 L CB 0.882 43.092 42.059 0.251 0.000 1.129 247 L HN 0.527 nan 8.230 nan 0.000 0.463 248 V N 0.539 120.515 119.914 0.105 0.000 2.811 248 V HA 0.059 4.178 4.120 -0.002 0.000 0.302 248 V C 1.189 177.223 176.094 -0.101 0.000 1.063 248 V CA -0.318 61.973 62.300 -0.016 0.000 1.088 248 V CB 1.143 32.958 31.823 -0.013 0.000 0.982 248 V HN 0.940 nan 8.190 nan 0.000 0.485 249 E N 1.186 121.236 120.200 -0.249 0.000 2.106 249 E HA -0.192 4.157 4.350 -0.002 0.000 0.192 249 E C 0.406 176.856 176.600 -0.251 0.000 0.984 249 E CA 1.237 57.500 56.400 -0.228 0.000 0.806 249 E CB 0.200 29.736 29.700 -0.274 0.000 0.750 249 E HN 0.949 nan 8.360 nan 0.000 0.458 250 D N -0.265 119.835 120.400 -0.501 0.000 2.412 250 D HA -0.010 4.629 4.640 -0.002 0.000 0.224 250 D C 0.521 176.803 176.300 -0.031 0.000 1.093 250 D CA -0.402 53.393 54.000 -0.341 0.000 0.850 250 D CB 0.290 40.610 40.800 -0.801 0.000 1.046 250 D HN -0.007 nan 8.370 nan 0.000 0.507 251 F N 4.692 124.734 119.950 0.154 0.000 2.147 251 F HA -0.232 4.294 4.527 -0.002 0.000 0.301 251 F C 1.746 177.685 175.800 0.231 0.000 1.084 251 F CA 1.537 59.661 58.000 0.207 0.000 1.268 251 F CB -0.148 39.037 39.000 0.307 0.000 1.009 251 F HN 0.461 nan 8.300 nan 0.000 0.486 252 N N -0.761 118.160 118.700 0.368 0.000 2.364 252 N HA -0.210 4.529 4.740 -0.002 0.000 0.183 252 N C 1.392 177.080 175.510 0.296 0.000 1.022 252 N CA 1.029 54.294 53.050 0.357 0.000 0.883 252 N CB -0.367 38.399 38.487 0.466 0.000 0.965 252 N HN 0.343 nan 8.380 nan 0.000 0.438 253 W N 1.549 122.814 121.300 -0.059 0.000 2.611 253 W HA 0.089 4.748 4.660 -0.002 0.000 0.251 253 W C 1.559 177.943 176.519 -0.225 0.000 1.265 253 W CA 0.012 57.296 57.345 -0.101 0.000 1.295 253 W CB -0.777 28.554 29.460 -0.215 0.000 1.129 253 W HN 0.102 nan 8.180 nan 0.000 0.630 254 N N -0.549 117.917 118.700 -0.389 0.000 2.515 254 N HA -0.066 4.673 4.740 -0.002 0.000 0.185 254 N C 0.160 175.047 175.510 -1.039 0.000 1.109 254 N CA 0.884 53.404 53.050 -0.883 0.000 0.903 254 N CB -0.279 37.296 38.487 -1.520 0.000 0.969 254 N HN 0.115 nan 8.380 nan 0.000 0.450 255 F N -0.183 119.715 119.950 -0.087 0.000 2.815 255 F HA 0.228 4.754 4.527 -0.002 0.000 0.323 255 F C 0.143 175.942 175.800 -0.003 0.000 1.151 255 F CA -1.201 56.655 58.000 -0.240 0.000 1.191 255 F CB 0.089 38.803 39.000 -0.476 0.000 1.069 255 F HN -0.187 nan 8.300 nan 0.000 0.514 256 D N -1.814 118.680 120.400 0.156 0.000 2.497 256 D HA 0.205 4.844 4.640 -0.002 0.000 0.243 256 D C 0.563 176.917 176.300 0.090 0.000 1.039 256 D CA -0.515 53.571 54.000 0.142 0.000 1.052 256 D CB 0.946 41.826 40.800 0.133 0.000 1.344 256 D HN -0.109 nan 8.370 nan 0.000 0.553 257 D N -1.180 119.241 120.400 0.034 0.000 2.120 257 D HA -0.121 4.517 4.640 -0.002 0.000 0.202 257 D C 1.785 178.017 176.300 -0.114 0.000 0.972 257 D CA 2.356 56.352 54.000 -0.006 0.000 0.837 257 D CB -0.068 40.727 40.800 -0.007 0.000 0.989 257 D HN 0.514 nan 8.370 nan 0.000 0.469 258 T N -3.094 111.311 114.554 -0.249 0.000 3.055 258 T HA -0.058 4.291 4.350 -0.002 0.000 0.265 258 T C 0.803 175.068 174.700 -0.725 0.000 1.111 258 T CA 0.824 62.638 62.100 -0.476 0.000 1.118 258 T CB -0.485 68.033 68.868 -0.584 0.000 0.909 258 T HN 0.240 nan 8.240 nan 0.000 0.501 259 H N 0.881 119.790 119.070 -0.268 0.000 2.472 259 H HA 0.442 4.997 4.556 -0.002 0.000 0.287 259 H C 0.008 175.276 175.328 -0.101 0.000 1.112 259 H CA -0.646 55.236 56.048 -0.276 0.000 1.021 259 H CB -0.006 29.453 29.762 -0.504 0.000 1.635 259 H HN 0.469 nan 8.280 nan 0.000 0.559 260 E N 1.419 121.603 120.200 -0.026 0.000 2.437 260 E HA -0.079 4.270 4.350 -0.002 0.000 0.263 260 E C 0.407 177.014 176.600 0.011 0.000 1.030 260 E CA -0.030 56.372 56.400 0.004 0.000 0.934 260 E CB 0.252 29.946 29.700 -0.010 0.000 0.943 260 E HN 0.341 nan 8.360 nan 0.000 0.444 261 N N 1.465 120.178 118.700 0.022 0.000 2.747 261 N HA -0.200 4.539 4.740 -0.002 0.000 0.249 261 N C -0.861 174.692 175.510 0.072 0.000 1.107 261 N CA 0.939 54.010 53.050 0.035 0.000 0.707 261 N CB -1.448 37.045 38.487 0.011 0.000 1.054 261 N HN 0.616 nan 8.380 nan 0.000 0.555 262 N N -0.848 117.914 118.700 0.104 0.000 2.294 262 N HA 0.399 5.138 4.740 -0.002 0.000 0.248 262 N C 1.316 176.919 175.510 0.155 0.000 1.300 262 N CA 0.317 53.461 53.050 0.157 0.000 0.925 262 N CB -0.095 38.533 38.487 0.236 0.000 1.188 262 N HN 0.096 nan 8.380 nan 0.000 0.512 263 A N -1.318 121.603 122.820 0.169 0.000 2.119 263 A HA -0.098 4.221 4.320 -0.002 0.000 0.217 263 A C 1.818 179.510 177.584 0.181 0.000 1.153 263 A CA 1.052 53.177 52.037 0.147 0.000 0.692 263 A CB -0.894 18.174 19.000 0.114 0.000 0.799 263 A HN 0.860 nan 8.150 nan 0.000 0.458 264 E N -0.203 120.107 120.200 0.183 0.000 2.442 264 E HA 0.048 4.397 4.350 -0.002 0.000 0.195 264 E C 0.416 177.128 176.600 0.188 0.000 1.030 264 E CA 0.005 56.530 56.400 0.207 0.000 0.869 264 E CB 0.076 29.889 29.700 0.190 0.000 0.857 264 E HN 0.424 nan 8.360 nan 0.000 0.505 265 S N 0.069 115.871 115.700 0.169 0.000 2.531 265 S HA 0.140 4.609 4.470 -0.002 0.000 0.279 265 S C 0.929 175.617 174.600 0.147 0.000 1.305 265 S CA -0.289 57.989 58.200 0.131 0.000 1.058 265 S CB 0.521 63.783 63.200 0.103 0.000 0.899 265 S HN 0.259 nan 8.310 nan 0.000 0.493 266 I N 3.050 123.665 120.570 0.076 0.000 3.300 266 I HA 0.353 4.522 4.170 -0.002 0.000 0.279 266 I C -0.294 175.932 176.117 0.182 0.000 1.172 266 I CA 0.191 61.520 61.300 0.049 0.000 1.431 266 I CB 0.357 38.267 38.000 -0.150 0.000 1.240 266 I HN 0.569 nan 8.210 nan 0.000 0.453 267 F N 1.364 121.295 119.950 -0.031 0.000 2.605 267 F HA 0.495 5.021 4.527 -0.002 0.000 0.320 267 F C -1.033 174.717 175.800 -0.083 0.000 1.159 267 F CA -0.692 57.258 58.000 -0.084 0.000 0.999 267 F CB 1.384 40.322 39.000 -0.105 0.000 1.258 267 F HN -0.170 nan 8.300 nan 0.000 0.464 268 E N 5.048 124.806 120.200 -0.737 0.000 2.343 268 E HA 0.655 5.004 4.350 -0.002 0.000 0.270 268 E C -1.631 174.479 176.600 -0.817 0.000 0.895 268 E CA -0.990 55.041 56.400 -0.614 0.000 0.767 268 E CB 2.764 32.299 29.700 -0.275 0.000 1.248 268 E HN 0.610 nan 8.360 nan 0.000 0.440 269 L N 2.750 123.622 121.223 -0.585 0.000 2.322 269 L HA 0.390 4.729 4.340 -0.002 0.000 0.281 269 L C -1.022 175.706 176.870 -0.237 0.000 1.014 269 L CA -0.908 53.659 54.840 -0.455 0.000 0.815 269 L CB 1.064 42.879 42.059 -0.406 0.000 1.247 269 L HN 0.308 nan 8.230 nan 0.000 0.421 270 L N 4.867 125.972 121.223 -0.198 0.000 2.315 270 L HA 0.229 4.568 4.340 -0.002 0.000 0.278 270 L C 1.155 177.957 176.870 -0.113 0.000 1.088 270 L CA 0.143 54.906 54.840 -0.128 0.000 0.899 270 L CB 0.604 42.585 42.059 -0.130 0.000 1.277 270 L HN 0.548 nan 8.230 nan 0.000 0.431 271 I N 1.857 122.381 120.570 -0.078 0.000 2.361 271 I HA -0.199 3.970 4.170 -0.002 0.000 0.251 271 I C 2.236 178.266 176.117 -0.146 0.000 1.133 271 I CA 1.018 62.292 61.300 -0.042 0.000 1.413 271 I CB -0.595 37.437 38.000 0.053 0.000 1.073 271 I HN 0.721 nan 8.210 nan 0.000 0.424 272 E N 0.603 120.580 120.200 -0.372 0.000 2.427 272 E HA -0.116 4.233 4.350 -0.002 0.000 0.196 272 E C -0.231 176.196 176.600 -0.288 0.000 1.028 272 E CA 0.454 56.511 56.400 -0.573 0.000 0.864 272 E CB -0.266 28.616 29.700 -1.363 0.000 0.813 272 E HN 0.327 nan 8.360 nan 0.000 0.514 273 D N 1.142 121.434 120.400 -0.180 0.000 2.428 273 D HA 0.474 5.113 4.640 -0.002 0.000 0.221 273 D C 0.005 176.287 176.300 -0.030 0.000 1.123 273 D CA 0.037 53.978 54.000 -0.098 0.000 0.869 273 D CB 1.246 41.993 40.800 -0.088 0.000 1.032 273 D HN 0.250 nan 8.370 nan 0.000 0.506 290 Q N 0.875 120.736 119.800 0.101 0.000 2.352 290 Q HA 0.142 4.481 4.340 -0.002 0.000 0.212 290 Q C 1.703 177.881 176.000 0.297 0.000 0.888 290 Q CA 0.652 56.578 55.803 0.204 0.000 0.934 290 Q CB 0.632 29.450 28.738 0.134 0.000 1.093 290 Q HN 0.642 nan 8.270 nan 0.000 0.523 291 S N 1.058 116.874 115.700 0.193 0.000 2.404 291 S HA 0.044 4.513 4.470 -0.002 0.000 0.223 291 S C 0.324 175.020 174.600 0.161 0.000 1.040 291 S CA 0.360 58.657 58.200 0.163 0.000 0.957 291 S CB 0.099 63.371 63.200 0.121 0.000 0.826 291 S HN 0.326 nan 8.310 nan 0.000 0.491 292 N N 1.963 120.761 118.700 0.163 0.000 2.564 292 N HA 0.364 5.103 4.740 -0.002 0.000 0.248 292 N C -0.708 174.909 175.510 0.179 0.000 0.986 292 N CA -0.275 52.874 53.050 0.165 0.000 0.921 292 N CB 1.643 40.214 38.487 0.140 0.000 1.136 292 N HN 0.226 nan 8.380 nan 0.000 0.509 293 T N -2.007 112.658 114.554 0.185 0.000 2.940 293 T HA 0.344 4.693 4.350 -0.002 0.000 0.288 293 T C 1.129 175.949 174.700 0.200 0.000 1.045 293 T CA -0.896 61.325 62.100 0.200 0.000 1.018 293 T CB 2.288 71.288 68.868 0.220 0.000 1.151 293 T HN 0.362 nan 8.240 nan 0.000 0.529 294 R N 0.557 121.195 120.500 0.230 0.000 2.096 294 R HA -0.071 4.268 4.340 -0.002 0.000 0.240 294 R C -0.944 175.564 176.300 0.347 0.000 1.139 294 R CA 1.816 58.100 56.100 0.307 0.000 0.952 294 R CB -1.527 28.956 30.300 0.304 0.000 0.854 294 R HN 0.496 nan 8.270 nan 0.000 0.436 295 P HA -0.163 nan 4.420 nan 0.000 0.216 295 P C 0.555 178.009 177.300 0.256 0.000 1.153 295 P CA 1.424 64.722 63.100 0.329 0.000 0.848 295 P CB -0.065 31.786 31.700 0.252 0.000 0.787 296 K N -0.040 120.441 120.400 0.135 0.000 2.283 296 K HA -0.145 4.174 4.320 -0.002 0.000 0.202 296 K C 1.802 178.415 176.600 0.023 0.000 1.048 296 K CA 0.989 57.272 56.287 -0.007 0.000 0.948 296 K CB -0.087 32.343 32.500 -0.117 0.000 0.742 296 K HN 0.024 nan 8.250 nan 0.000 0.458 297 E N -0.282 119.976 120.200 0.098 0.000 2.077 297 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 297 E C 1.380 177.903 176.600 -0.130 0.000 0.989 297 E CA 1.408 57.790 56.400 -0.031 0.000 0.800 297 E CB -0.114 29.314 29.700 -0.454 0.000 0.746 297 E HN 0.502 nan 8.360 nan 0.000 0.452 298 Y N -0.035 120.463 120.300 0.330 0.000 2.449 298 Y HA 0.363 4.912 4.550 -0.002 0.000 0.254 298 Y C 1.010 177.222 175.900 0.519 0.000 1.140 298 Y CA -0.141 58.189 58.100 0.384 0.000 1.272 298 Y CB 0.194 38.852 38.460 0.330 0.000 1.114 298 Y HN -0.133 nan 8.280 nan 0.000 0.525 299 A N 1.200 124.312 122.820 0.487 0.000 2.407 299 A HA 0.604 4.923 4.320 -0.002 0.000 0.248 299 A C 0.615 178.396 177.584 0.329 0.000 1.082 299 A CA -0.109 52.161 52.037 0.389 0.000 0.785 299 A CB -0.110 18.904 19.000 0.022 0.000 1.020 299 A HN 0.321 nan 8.150 nan 0.000 0.489 300 A N 0.867 123.750 122.820 0.104 0.000 2.425 300 A HA 0.492 4.810 4.320 -0.002 0.000 0.242 300 A C 1.593 179.117 177.584 -0.099 0.000 1.077 300 A CA 0.299 52.200 52.037 -0.227 0.000 0.781 300 A CB -0.302 18.222 19.000 -0.793 0.000 1.020 300 A HN 2.075 nan 8.150 nan 0.000 0.494 301 A N 1.021 123.785 122.820 -0.093 0.000 1.986 301 A HA -0.166 4.153 4.320 -0.002 0.000 0.220 301 A C 1.636 179.107 177.584 -0.188 0.000 1.171 301 A CA 2.253 54.220 52.037 -0.117 0.000 0.640 301 A CB -0.622 18.213 19.000 -0.274 0.000 0.811 301 A HN 0.881 nan 8.150 nan 0.000 0.451 302 E N -0.729 119.314 120.200 -0.262 0.000 2.267 302 E HA -0.098 4.251 4.350 -0.002 0.000 0.197 302 E C 1.438 177.854 176.600 -0.306 0.000 0.998 302 E CA 1.355 57.572 56.400 -0.305 0.000 0.830 302 E CB -0.221 29.186 29.700 -0.489 0.000 0.751 302 E HN 0.742 nan 8.360 nan 0.000 0.491 303 V N -4.662 115.049 119.914 -0.338 0.000 3.070 303 V HA 0.595 4.714 4.120 -0.002 0.000 0.345 303 V C 1.018 176.887 176.094 -0.374 0.000 1.403 303 V CA 0.158 62.215 62.300 -0.404 0.000 1.155 303 V CB 0.142 31.547 31.823 -0.698 0.000 1.140 303 V HN 0.192 nan 8.190 nan 0.000 0.505 304 G N -0.651 107.981 108.800 -0.281 0.000 2.141 304 G HA2 -0.084 3.875 3.960 -0.002 0.000 0.231 304 G HA3 -0.084 3.875 3.960 -0.002 0.000 0.231 304 G C 0.547 175.225 174.900 -0.370 0.000 0.984 304 G CA 0.060 44.992 45.100 -0.281 0.000 0.660 304 G HN 1.445 nan 8.290 nan 0.000 0.525 305 G N -1.632 107.009 108.800 -0.265 0.000 2.535 305 G HA2 0.486 4.444 3.960 -0.002 0.000 0.303 305 G HA3 0.486 4.444 3.960 -0.002 0.000 0.303 305 G C 0.536 175.434 174.900 -0.003 0.000 1.237 305 G CA -0.532 44.427 45.100 -0.236 0.000 0.986 305 G HN 0.330 nan 8.290 nan 0.000 0.494 306 W N -0.607 120.789 121.300 0.159 0.000 3.290 306 W HA 0.168 4.827 4.660 -0.001 0.000 0.287 306 W C 0.484 176.941 176.519 -0.102 0.000 1.288 306 W CA -0.542 56.823 57.345 0.033 0.000 1.725 306 W CB -0.254 29.160 29.460 -0.076 0.000 1.103 306 W HN 0.667 nan 8.180 nan 0.000 0.670 307 Y N -0.221 120.308 120.300 0.382 0.000 2.973 307 Y HA -0.347 4.202 4.550 -0.002 0.000 0.210 307 Y C 0.934 177.027 175.900 0.321 0.000 1.191 307 Y CA -0.070 58.312 58.100 0.469 0.000 0.991 307 Y CB -2.267 36.525 38.460 0.553 0.000 1.231 307 Y HN 0.138 nan 8.280 nan 0.000 0.504 308 E N 0.658 120.949 120.200 0.151 0.000 2.216 308 E HA 0.337 4.686 4.350 -0.002 0.000 0.192 308 E C 1.033 177.640 176.600 0.012 0.000 0.988 308 E CA 1.100 57.532 56.400 0.053 0.000 0.834 308 E CB 0.225 29.951 29.700 0.043 0.000 0.772 308 E HN 0.740 nan 8.360 nan 0.000 0.479 309 A N 0.572 123.376 122.820 -0.027 0.000 2.606 309 A HA 0.643 4.962 4.320 -0.002 0.000 0.293 309 A C -1.253 176.256 177.584 -0.124 0.000 1.082 309 A CA -0.767 51.090 52.037 -0.300 0.000 0.685 309 A CB 1.198 19.650 19.000 -0.914 0.000 1.284 309 A HN 0.044 nan 8.150 nan 0.000 0.408 310 N N 0.551 119.129 118.700 -0.204 0.000 2.235 310 N HA 0.650 5.389 4.740 -0.002 0.000 0.293 310 N C -3.141 172.298 175.510 -0.117 0.000 1.083 310 N CA -1.392 51.519 53.050 -0.231 0.000 0.801 310 N CB 2.383 40.649 38.487 -0.368 0.000 1.559 310 N HN 0.337 nan 8.380 nan 0.000 0.472 311 P HA -0.016 nan 4.420 nan 0.000 0.265 311 P C -0.200 177.055 177.300 -0.074 0.000 1.187 311 P CA -0.035 63.060 63.100 -0.009 0.000 0.766 311 P CB 0.259 31.928 31.700 -0.052 0.000 0.820 312 T N -0.633 113.855 114.554 -0.110 0.000 2.849 312 T HA 0.113 4.462 4.350 -0.002 0.000 0.284 312 T C 1.188 175.718 174.700 -0.283 0.000 1.004 312 T CA -0.257 61.770 62.100 -0.121 0.000 1.021 312 T CB 0.779 69.591 68.868 -0.094 0.000 1.013 312 T HN 0.224 nan 8.240 nan 0.000 0.527 313 Q N 0.360 120.043 119.800 -0.194 0.000 2.124 313 Q HA -0.159 4.180 4.340 -0.002 0.000 0.202 313 Q C 2.416 178.200 176.000 -0.361 0.000 0.977 313 Q CA 2.083 57.711 55.803 -0.291 0.000 0.850 313 Q CB -0.560 28.129 28.738 -0.083 0.000 0.901 313 Q HN 0.911 nan 8.270 nan 0.000 0.429 314 Q N -0.730 118.927 119.800 -0.238 0.000 2.077 314 Q HA -0.145 4.194 4.340 -0.002 0.000 0.206 314 Q C 0.452 176.259 176.000 -0.320 0.000 0.989 314 Q CA 1.112 56.780 55.803 -0.225 0.000 0.853 314 Q CB -0.172 28.479 28.738 -0.145 0.000 0.907 314 Q HN 0.438 nan 8.270 nan 0.000 0.418 318 I N 0.984 121.368 120.570 -0.309 0.000 2.163 318 I HA -0.234 3.935 4.170 -0.002 0.000 0.243 318 I C 2.141 178.119 176.117 -0.232 0.000 1.085 318 I CA 1.242 62.405 61.300 -0.229 0.000 1.347 318 I CB -0.227 37.538 38.000 -0.391 0.000 1.044 318 I HN -0.093 nan 8.210 nan 0.000 0.408 319 F N -0.144 119.542 119.950 -0.440 0.000 2.202 319 F HA -0.218 4.308 4.527 -0.002 0.000 0.301 319 F C 1.883 177.647 175.800 -0.061 0.000 1.082 319 F CA 1.304 59.068 58.000 -0.393 0.000 1.313 319 F CB -0.519 38.066 39.000 -0.691 0.000 1.024 319 F HN 0.181 nan 8.300 nan 0.000 0.495 320 W N 0.091 121.387 121.300 -0.007 0.000 3.197 320 W HA 0.143 4.802 4.660 -0.002 0.000 0.274 320 W C 2.183 178.753 176.519 0.084 0.000 1.297 320 W CA -0.301 57.093 57.345 0.081 0.000 1.662 320 W CB -0.981 28.491 29.460 0.019 0.000 1.106 320 W HN -0.022 nan 8.180 nan 0.000 0.663 321 K N 1.375 121.935 120.400 0.267 0.000 2.032 321 K HA -0.187 4.132 4.320 -0.002 0.000 0.209 321 K C 0.161 176.827 176.600 0.111 0.000 1.048 321 K CA 1.354 57.735 56.287 0.157 0.000 0.927 321 K CB -0.041 32.522 32.500 0.104 0.000 0.712 321 K HN 0.103 nan 8.250 nan 0.000 0.441 322 E N 1.198 121.486 120.200 0.147 0.000 2.185 322 E HA 0.116 4.465 4.350 -0.002 0.000 0.261 322 E C -1.017 175.639 176.600 0.094 0.000 0.879 322 E CA -0.827 55.623 56.400 0.083 0.000 0.756 322 E CB 0.968 30.710 29.700 0.070 0.000 1.152 322 E HN -0.070 nan 8.360 nan 0.000 0.416 323 K N 2.525 122.946 120.400 0.035 0.000 2.138 323 K HA 0.129 4.448 4.320 -0.002 0.000 0.251 323 K C 0.113 176.722 176.600 0.015 0.000 1.015 323 K CA -0.399 55.893 56.287 0.009 0.000 0.917 323 K CB 0.467 32.921 32.500 -0.078 0.000 1.021 323 K HN 0.685 nan 8.250 nan 0.000 0.485 324 D N -0.186 120.224 120.400 0.017 0.000 2.447 324 D HA 0.054 4.693 4.640 -0.002 0.000 0.265 324 D C 0.460 176.756 176.300 -0.007 0.000 1.250 324 D CA -0.115 53.895 54.000 0.017 0.000 1.046 324 D CB 0.449 41.270 40.800 0.036 0.000 1.095 324 D HN 0.272 nan 8.370 nan 0.000 0.555 325 K N -1.139 119.257 120.400 -0.007 0.000 2.283 325 K HA -0.055 4.264 4.320 -0.002 0.000 0.202 325 K C 0.397 176.983 176.600 -0.023 0.000 1.048 325 K CA 1.036 57.313 56.287 -0.016 0.000 0.948 325 K CB 0.010 32.502 32.500 -0.015 0.000 0.742 325 K HN 0.375 nan 8.250 nan 0.000 0.458 326 D N -0.528 119.859 120.400 -0.022 0.000 2.340 326 D HA 0.068 4.707 4.640 -0.002 0.000 0.217 326 D C 0.859 177.134 176.300 -0.041 0.000 1.081 326 D CA 0.436 54.420 54.000 -0.028 0.000 0.842 326 D CB 0.928 41.715 40.800 -0.021 0.000 0.934 326 D HN 0.327 nan 8.370 nan 0.000 0.511 327 G N 1.266 110.036 108.800 -0.051 0.000 2.148 327 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.254 327 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.254 327 G C 0.288 175.112 174.900 -0.127 0.000 0.981 327 G CA -0.233 44.817 45.100 -0.083 0.000 0.670 327 G HN 0.211 nan 8.290 nan 0.000 0.528 328 N N -0.490 118.156 118.700 -0.091 0.000 2.482 328 N HA 0.639 5.378 4.740 -0.002 0.000 0.279 328 N C 0.242 175.713 175.510 -0.065 0.000 1.182 328 N CA -0.745 52.241 53.050 -0.107 0.000 0.969 328 N CB 0.304 38.794 38.487 0.004 0.000 1.201 328 N HN -0.022 nan 8.380 nan 0.000 0.523 329 F N 0.626 120.569 119.950 -0.011 0.000 2.602 329 F HA -0.071 4.455 4.527 -0.002 0.000 0.367 329 F C 1.629 177.460 175.800 0.052 0.000 1.126 329 F CA 0.183 58.194 58.000 0.018 0.000 1.321 329 F CB 0.066 39.059 39.000 -0.011 0.000 1.094 329 F HN 0.297 nan 8.300 nan 0.000 0.594 330 D N 2.516 123.080 120.400 0.274 0.000 2.662 330 D HA -0.234 4.405 4.640 -0.002 0.000 0.233 330 D C 0.981 177.371 176.300 0.149 0.000 1.129 330 D CA 0.419 54.518 54.000 0.165 0.000 0.851 330 D CB 0.135 41.013 40.800 0.131 0.000 1.152 330 D HN 0.588 nan 8.370 nan 0.000 0.507 331 Y N 5.626 125.935 120.300 0.016 0.000 2.241 331 Y HA -0.224 4.325 4.550 -0.002 0.000 0.286 331 Y C 2.063 177.945 175.900 -0.030 0.000 1.166 331 Y CA 1.679 59.794 58.100 0.023 0.000 1.203 331 Y CB 0.118 38.597 38.460 0.031 0.000 0.977 331 Y HN 0.450 nan 8.280 nan 0.000 0.529 332 R N -0.321 120.037 120.500 -0.238 0.000 2.096 332 R HA -0.122 4.217 4.340 -0.002 0.000 0.235 332 R C 2.564 178.680 176.300 -0.305 0.000 1.127 332 R CA 1.078 56.883 56.100 -0.491 0.000 0.968 332 R CB -0.587 29.260 30.300 -0.756 0.000 0.861 332 R HN 0.407 nan 8.270 nan 0.000 0.440 333 A N 1.407 124.031 122.820 -0.327 0.000 1.877 333 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 333 A C 2.054 179.392 177.584 -0.411 0.000 1.186 333 A CA 1.269 52.847 52.037 -0.765 0.000 0.620 333 A CB -0.358 18.342 19.000 -0.500 0.000 0.822 333 A HN 0.213 nan 8.150 nan 0.000 0.443 334 R N -1.198 119.195 120.500 -0.178 0.000 2.189 334 R HA -0.086 4.253 4.340 -0.002 0.000 0.223 334 R C 1.855 178.040 176.300 -0.192 0.000 1.092 334 R CA 1.238 57.263 56.100 -0.125 0.000 0.989 334 R CB -0.564 29.738 30.300 0.002 0.000 0.876 334 R HN 0.594 nan 8.270 nan 0.000 0.457 335 C N -0.634 118.516 119.300 -0.249 0.000 2.514 335 C HA 0.118 4.577 4.460 -0.002 0.000 0.271 335 C C 2.237 177.148 174.990 -0.131 0.000 1.399 335 C CA 0.461 59.423 59.018 -0.093 0.000 1.765 335 C CB -0.214 27.573 27.740 0.079 0.000 1.893 335 C HN 0.421 nan 8.230 nan 0.000 0.531 336 S N -0.343 115.220 115.700 -0.228 0.000 2.497 336 S HA 0.191 4.660 4.470 -0.002 0.000 0.221 336 S C 0.421 174.905 174.600 -0.193 0.000 1.037 336 S CA 0.394 58.481 58.200 -0.188 0.000 0.920 336 S CB 0.348 63.401 63.200 -0.245 0.000 0.800 336 S HN 0.483 nan 8.310 nan 0.000 0.505 337 V N -1.076 118.673 119.914 -0.274 0.000 2.932 337 V HA 0.951 5.070 4.120 -0.002 0.000 0.307 337 V C -1.027 175.152 176.094 0.140 0.000 1.147 337 V CA -1.448 60.808 62.300 -0.072 0.000 0.951 337 V CB 1.340 32.994 31.823 -0.282 0.000 1.031 337 V HN 0.114 nan 8.190 nan 0.000 0.426 338 A N 3.902 126.873 122.820 0.251 0.000 2.305 338 A HA 1.025 5.344 4.320 -0.002 0.000 0.322 338 A C -0.763 177.014 177.584 0.322 0.000 1.187 338 A CA -0.338 51.839 52.037 0.233 0.000 0.825 338 A CB 0.821 20.043 19.000 0.369 0.000 1.164 338 A HN 2.063 nan 8.150 nan 0.000 0.498 339 W N 0.835 121.927 121.300 -0.347 0.000 2.923 339 W HA 0.581 5.240 4.660 -0.002 0.000 0.373 339 W C -1.270 174.631 176.519 -1.029 0.000 1.205 339 W CA -0.610 56.386 57.345 -0.582 0.000 1.180 339 W CB 0.676 30.226 29.460 0.151 0.000 1.477 339 W HN 0.472 nan 8.180 nan 0.000 0.581 340 D N 1.861 121.970 120.400 -0.485 0.000 2.508 340 D HA 0.169 4.808 4.640 -0.002 0.000 0.224 340 D C -0.721 175.477 176.300 -0.170 0.000 1.171 340 D CA 0.072 53.833 54.000 -0.399 0.000 1.006 340 D CB -0.764 40.066 40.800 0.050 0.000 1.073 340 D HN 0.388 nan 8.370 nan 0.000 0.513 341 Y N -0.477 119.473 120.300 -0.583 0.000 2.633 341 Y HA 0.497 5.046 4.550 -0.002 0.000 0.339 341 Y C -0.078 175.657 175.900 -0.273 0.000 1.045 341 Y CA -1.731 56.152 58.100 -0.361 0.000 1.098 341 Y CB 0.473 38.680 38.460 -0.421 0.000 1.296 341 Y HN 0.017 nan 8.280 nan 0.000 0.494 342 E N 0.947 121.103 120.200 -0.073 0.000 2.415 342 E HA 0.343 4.692 4.350 -0.002 0.000 0.260 342 E C 0.886 177.344 176.600 -0.237 0.000 1.016 342 E CA 1.213 57.535 56.400 -0.131 0.000 0.924 342 E CB -0.254 29.439 29.700 -0.012 0.000 0.961 342 E HN 1.156 nan 8.360 nan 0.000 0.459 343 G N 3.475 112.112 108.800 -0.273 0.000 2.176 343 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.253 343 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.253 343 G C 0.369 175.060 174.900 -0.349 0.000 0.979 343 G CA -0.037 44.933 45.100 -0.216 0.000 0.641 343 G HN 0.756 nan 8.290 nan 0.000 0.530 344 C N 2.983 121.830 119.300 -0.754 0.000 2.633 344 C HA 0.609 5.068 4.460 -0.002 0.000 0.415 344 C C 1.385 176.273 174.990 -0.169 0.000 1.393 344 C CA 0.960 59.519 59.018 -0.765 0.000 1.700 344 C CB -0.932 26.069 27.740 -1.232 0.000 2.541 344 C HN 1.074 nan 8.230 nan 0.000 0.603 345 T N 3.844 118.436 114.554 0.064 0.000 2.912 345 T HA 0.596 4.945 4.350 -0.002 0.000 0.288 345 T C -1.130 173.862 174.700 0.487 0.000 1.030 345 T CA -0.522 61.726 62.100 0.246 0.000 1.020 345 T CB 1.631 70.625 68.868 0.211 0.000 1.056 345 T HN 0.792 nan 8.240 nan 0.000 0.480 346 Y N 1.801 122.290 120.300 0.316 0.000 2.307 346 Y HA 0.372 4.920 4.550 -0.002 0.000 0.323 346 Y C -0.977 175.141 175.900 0.364 0.000 1.100 346 Y CA -1.703 56.642 58.100 0.409 0.000 1.140 346 Y CB 0.640 39.351 38.460 0.419 0.000 1.159 346 Y HN 0.875 nan 8.280 nan 0.000 0.436 347 Y N 5.476 125.721 120.300 -0.092 0.000 3.305 347 Y HA -0.371 4.178 4.550 -0.002 0.000 0.212 347 Y C 0.855 176.708 175.900 -0.079 0.000 1.248 347 Y CA 1.674 59.670 58.100 -0.173 0.000 1.359 347 Y CB -1.507 36.737 38.460 -0.360 0.000 1.407 347 Y HN 0.807 nan 8.280 nan 0.000 0.572 348 Q N -2.894 116.925 119.800 0.032 0.000 2.493 348 Q HA -0.256 4.083 4.340 -0.002 0.000 0.260 348 Q C -0.053 175.968 176.000 0.035 0.000 0.905 348 Q CA 1.408 57.218 55.803 0.011 0.000 1.140 348 Q CB -0.851 27.872 28.738 -0.025 0.000 1.435 348 Q HN 0.703 nan 8.270 nan 0.000 0.581 349 R N -0.305 120.240 120.500 0.075 0.000 2.771 349 R HA 0.544 4.883 4.340 -0.002 0.000 0.274 349 R C -2.829 173.525 176.300 0.090 0.000 0.987 349 R CA -2.259 53.874 56.100 0.055 0.000 0.908 349 R CB 1.359 31.670 30.300 0.019 0.000 1.213 349 R HN -0.208 nan 8.270 nan 0.000 0.468 350 P HA -0.013 nan 4.420 nan 0.000 0.268 350 P C 0.135 177.494 177.300 0.098 0.000 1.205 350 P CA -0.011 63.121 63.100 0.054 0.000 0.771 350 P CB 0.309 32.008 31.700 -0.001 0.000 0.858 351 F N 3.749 123.684 119.950 -0.025 0.000 2.091 351 F HA -0.226 4.300 4.527 -0.002 0.000 0.299 351 F C 1.976 177.805 175.800 0.049 0.000 1.103 351 F CA 1.663 59.696 58.000 0.055 0.000 1.228 351 F CB 0.002 38.974 39.000 -0.047 0.000 0.984 351 F HN 0.225 nan 8.300 nan 0.000 0.477 352 R N 0.001 120.490 120.500 -0.018 0.000 2.280 352 R HA -0.082 4.257 4.340 -0.002 0.000 0.207 352 R C 1.870 178.224 176.300 0.089 0.000 1.043 352 R CA 1.178 57.139 56.100 -0.232 0.000 1.006 352 R CB -0.252 29.598 30.300 -0.751 0.000 0.885 352 R HN 0.484 nan 8.270 nan 0.000 0.467 353 E N -0.128 120.084 120.200 0.021 0.000 2.140 353 E HA -0.064 4.285 4.350 -0.002 0.000 0.191 353 E C 1.928 178.492 176.600 -0.061 0.000 0.973 353 E CA 0.650 57.063 56.400 0.021 0.000 0.829 353 E CB 0.238 29.938 29.700 -0.001 0.000 0.781 353 E HN 0.041 nan 8.360 nan 0.000 0.466 354 V N 1.075 120.881 119.914 -0.181 0.000 2.295 354 V HA -0.180 3.939 4.120 -0.002 0.000 0.246 354 V C 0.722 176.448 176.094 -0.613 0.000 1.049 354 V CA 1.381 63.402 62.300 -0.465 0.000 1.024 354 V CB -0.317 31.101 31.823 -0.675 0.000 0.648 354 V HN 0.056 nan 8.190 nan 0.000 0.447 355 F N -0.502 119.345 119.950 -0.171 0.000 2.443 355 F HA 0.701 5.227 4.527 -0.002 0.000 0.335 355 F C 0.570 176.440 175.800 0.116 0.000 1.104 355 F CA -0.978 56.959 58.000 -0.104 0.000 1.013 355 F CB 0.746 39.591 39.000 -0.258 0.000 1.136 355 F HN -0.010 nan 8.300 nan 0.000 0.470 356 A N 2.284 125.206 122.820 0.170 0.000 2.406 356 A HA 0.103 4.422 4.320 -0.002 0.000 0.243 356 A C 1.513 178.926 177.584 -0.284 0.000 1.082 356 A CA -0.284 51.755 52.037 0.002 0.000 0.786 356 A CB 0.361 19.335 19.000 -0.044 0.000 1.029 356 A HN 0.821 nan 8.150 nan 0.000 0.495 357 Q N 0.498 119.867 119.800 -0.717 0.000 2.135 357 Q HA -0.222 4.117 4.340 -0.002 0.000 0.204 357 Q C 1.208 176.736 176.000 -0.786 0.000 0.981 357 Q CA 2.421 57.275 55.803 -1.581 0.000 0.856 357 Q CB -0.346 27.641 28.738 -1.252 0.000 0.902 357 Q HN 0.957 nan 8.270 nan 0.000 0.425 358 D N -0.653 119.521 120.400 -0.377 0.000 2.378 358 D HA -0.138 4.501 4.640 -0.002 0.000 0.222 358 D C 0.759 177.013 176.300 -0.076 0.000 0.980 358 D CA 0.859 54.752 54.000 -0.178 0.000 0.907 358 D CB -0.160 40.575 40.800 -0.110 0.000 0.899 358 D HN 0.231 nan 8.370 nan 0.000 0.527 359 K N -0.872 119.501 120.400 -0.045 0.000 2.413 359 K HA 0.083 4.402 4.320 -0.002 0.000 0.204 359 K C 0.746 177.453 176.600 0.179 0.000 1.041 359 K CA -0.499 55.821 56.287 0.056 0.000 1.082 359 K CB 0.199 32.764 32.500 0.108 0.000 0.871 359 K HN 0.044 nan 8.250 nan 0.000 0.535 360 W N 2.741 124.090 121.300 0.083 0.000 2.392 360 W HA -0.140 4.519 4.660 -0.002 0.000 0.279 360 W C 1.670 178.306 176.519 0.196 0.000 1.225 360 W CA 0.973 58.450 57.345 0.221 0.000 1.233 360 W CB -0.326 29.259 29.460 0.209 0.000 1.122 360 W HN 0.143 nan 8.180 nan 0.000 0.561 361 K N 0.350 120.896 120.400 0.244 0.000 2.504 361 K HA -0.033 4.286 4.320 -0.002 0.000 0.195 361 K C 0.898 177.328 176.600 -0.282 0.000 1.036 361 K CA 1.136 57.445 56.287 0.036 0.000 0.984 361 K CB -0.696 31.813 32.500 0.014 0.000 0.788 361 K HN 0.004 nan 8.250 nan 0.000 0.488 362 T N -1.154 113.288 114.554 -0.186 0.000 2.849 362 T HA 0.253 4.602 4.350 -0.002 0.000 0.284 362 T C -0.589 173.801 174.700 -0.516 0.000 1.004 362 T CA -0.624 61.228 62.100 -0.414 0.000 1.021 362 T CB 0.428 69.200 68.868 -0.160 0.000 1.013 362 T HN 0.124 nan 8.240 nan 0.000 0.527 363 Y N -0.791 119.328 120.300 -0.301 0.000 2.425 363 Y HA 0.613 5.162 4.550 -0.002 0.000 0.344 363 Y C -0.940 174.542 175.900 -0.696 0.000 0.969 363 Y CA -1.560 56.388 58.100 -0.253 0.000 1.052 363 Y CB 1.738 40.059 38.460 -0.232 0.000 1.215 363 Y HN 0.749 nan 8.280 nan 0.000 0.451 364 W N 3.515 124.958 121.300 0.237 0.000 2.839 364 W HA 0.664 5.323 4.660 -0.002 0.000 0.334 364 W C -0.984 175.689 176.519 0.258 0.000 1.064 364 W CA -0.724 56.756 57.345 0.224 0.000 1.236 364 W CB 1.315 30.835 29.460 0.100 0.000 1.405 364 W HN 0.282 nan 8.180 nan 0.000 0.478 365 I N 4.097 124.935 120.570 0.447 0.000 2.648 365 I HA -0.058 4.111 4.170 -0.002 0.000 0.284 365 I C 0.883 177.209 176.117 0.349 0.000 1.153 365 I CA 0.494 61.999 61.300 0.341 0.000 1.426 365 I CB 0.569 38.688 38.000 0.198 0.000 1.381 365 I HN 0.534 nan 8.210 nan 0.000 0.571 366 L N 4.636 125.937 121.223 0.130 0.000 2.609 366 L HA 0.211 4.550 4.340 -0.002 0.000 0.230 366 L C 1.076 177.976 176.870 0.051 0.000 1.064 366 L CA -0.110 54.657 54.840 -0.122 0.000 0.873 366 L CB -0.175 41.388 42.059 -0.827 0.000 1.139 366 L HN 0.506 nan 8.230 nan 0.000 0.490 367 K N 0.471 120.892 120.400 0.037 0.000 2.412 367 K HA -0.056 4.263 4.320 -0.002 0.000 0.281 367 K C -0.398 176.282 176.600 0.134 0.000 1.027 367 K CA 0.044 56.283 56.287 -0.080 0.000 0.989 367 K CB 0.210 32.535 32.500 -0.291 0.000 0.935 367 K HN 0.039 nan 8.250 nan 0.000 0.475 368 Y N -0.025 120.398 120.300 0.205 0.000 4.729 368 Y HA -0.281 4.268 4.550 -0.002 0.000 0.239 368 Y C -0.142 175.927 175.900 0.282 0.000 1.043 368 Y CA 0.674 58.927 58.100 0.255 0.000 2.045 368 Y CB -1.588 37.000 38.460 0.213 0.000 1.599 368 Y HN 0.622 nan 8.280 nan 0.000 0.655 369 Q N 0.071 120.139 119.800 0.447 0.000 2.204 369 Q HA 0.386 4.725 4.340 -0.002 0.000 0.254 369 Q C 0.486 176.682 176.000 0.328 0.000 0.981 369 Q CA -0.610 55.456 55.803 0.439 0.000 0.897 369 Q CB 0.637 29.681 28.738 0.510 0.000 1.273 369 Q HN 0.236 nan 8.270 nan 0.000 0.464 370 N N 1.770 120.594 118.700 0.206 0.000 2.484 370 N HA 0.001 4.740 4.740 -0.002 0.000 0.245 370 N C 1.019 176.297 175.510 -0.386 0.000 1.184 370 N CA -0.030 53.013 53.050 -0.013 0.000 0.884 370 N CB 0.136 38.658 38.487 0.059 0.000 1.182 370 N HN 0.650 nan 8.380 nan 0.000 0.493 371 W N 1.523 122.443 121.300 -0.634 0.000 2.525 371 W HA -0.045 4.614 4.660 -0.002 0.000 0.259 371 W C 0.733 176.882 176.519 -0.616 0.000 1.253 371 W CA 0.469 57.089 57.345 -1.209 0.000 1.262 371 W CB -0.270 28.778 29.460 -0.687 0.000 1.122 371 W HN 0.140 nan 8.180 nan 0.000 0.607 372 K N 0.622 120.250 120.400 -1.286 0.000 2.412 372 K HA 0.144 4.462 4.320 -0.002 0.000 0.202 372 K C 1.615 177.911 176.600 -0.506 0.000 1.102 372 K CA 1.008 56.724 56.287 -0.951 0.000 1.027 372 K CB -0.505 31.241 32.500 -1.256 0.000 0.931 372 K HN -0.035 nan 8.250 nan 0.000 0.557 373 T N -1.767 112.545 114.554 -0.403 0.000 3.051 373 T HA 0.099 4.448 4.350 -0.002 0.000 0.255 373 T C 0.623 175.234 174.700 -0.149 0.000 1.085 373 T CA 0.053 62.019 62.100 -0.223 0.000 1.109 373 T CB 0.007 68.777 68.868 -0.163 0.000 0.921 373 T HN 0.160 nan 8.240 nan 0.000 0.488 374 Q N -0.518 119.196 119.800 -0.143 0.000 2.544 374 Q HA 0.530 4.869 4.340 -0.002 0.000 0.291 374 Q C -0.292 175.739 176.000 0.052 0.000 1.068 374 Q CA -0.896 54.889 55.803 -0.029 0.000 0.785 374 Q CB 2.193 30.952 28.738 0.034 0.000 1.481 374 Q HN -0.011 nan 8.270 nan 0.000 0.430 375 K N 0.191 120.639 120.400 0.080 0.000 2.353 375 K HA 0.062 4.381 4.320 -0.002 0.000 0.195 375 K C -0.596 176.034 176.600 0.051 0.000 1.031 375 K CA 0.432 56.775 56.287 0.093 0.000 1.079 375 K CB 0.576 33.078 32.500 0.003 0.000 0.857 375 K HN 0.545 nan 8.250 nan 0.000 0.535 376 D N -0.871 119.558 120.400 0.049 0.000 2.665 376 D HA 0.102 4.741 4.640 -0.002 0.000 0.287 376 D C -1.006 175.255 176.300 -0.065 0.000 1.266 376 D CA -0.686 53.226 54.000 -0.146 0.000 0.830 376 D CB 0.760 41.475 40.800 -0.142 0.000 1.356 376 D HN -0.306 nan 8.370 nan 0.000 0.437 377 E N 0.640 120.743 120.200 -0.162 0.000 2.376 377 E HA 0.367 4.716 4.350 -0.002 0.000 0.236 377 E C -2.315 174.209 176.600 -0.125 0.000 0.962 377 E CA -1.619 54.731 56.400 -0.084 0.000 0.768 377 E CB 1.309 30.968 29.700 -0.068 0.000 1.236 377 E HN 0.276 nan 8.360 nan 0.000 0.431 378 P HA 0.209 nan 4.420 nan 0.000 0.272 378 P C -0.891 176.364 177.300 -0.075 0.000 1.230 378 P CA -0.366 62.680 63.100 -0.091 0.000 0.788 378 P CB 0.907 32.569 31.700 -0.065 0.000 0.949 379 A N 2.332 125.118 122.820 -0.057 0.000 2.356 379 A HA 0.700 5.019 4.320 -0.002 0.000 0.310 379 A C -2.219 175.370 177.584 0.008 0.000 1.075 379 A CA -1.257 50.775 52.037 -0.008 0.000 0.746 379 A CB 0.017 19.036 19.000 0.031 0.000 1.221 379 A HN 0.467 nan 8.150 nan 0.000 0.443 380 P HA 0.437 nan 4.420 nan 0.000 0.274 380 P C -2.800 174.483 177.300 -0.028 0.000 1.246 380 P CA -1.080 62.037 63.100 0.028 0.000 0.795 380 P CB -0.024 31.711 31.700 0.059 0.000 1.006 381 P HA 0.170 nan 4.420 nan 0.000 0.274 381 P C 0.241 177.387 177.300 -0.256 0.000 1.237 381 P CA -0.222 62.758 63.100 -0.199 0.000 0.793 381 P CB 1.191 32.688 31.700 -0.339 0.000 0.977 382 K N -0.070 120.196 120.400 -0.224 0.000 2.314 382 K HA 0.097 4.416 4.320 -0.002 0.000 0.198 382 K C 0.989 177.466 176.600 -0.205 0.000 1.045 382 K CA 0.660 56.852 56.287 -0.158 0.000 0.988 382 K CB 0.138 32.582 32.500 -0.093 0.000 0.783 382 K HN 0.650 nan 8.250 nan 0.000 0.484 383 S N -0.533 114.933 115.700 -0.390 0.000 2.672 383 S HA 0.604 5.073 4.470 -0.002 0.000 0.271 383 S C -1.391 172.808 174.600 -0.668 0.000 1.171 383 S CA -1.085 56.933 58.200 -0.304 0.000 0.817 383 S CB 0.919 64.061 63.200 -0.098 0.000 1.150 383 S HN -0.007 nan 8.310 nan 0.000 0.478 384 F N 0.172 120.152 119.950 0.049 0.000 2.561 384 F HA 0.600 5.126 4.527 -0.002 0.000 0.313 384 F C -0.465 175.381 175.800 0.076 0.000 1.126 384 F CA -0.842 57.198 58.000 0.066 0.000 0.918 384 F CB 1.688 40.718 39.000 0.050 0.000 1.199 384 F HN 0.498 nan 8.300 nan 0.000 0.444 385 I N 3.554 124.285 120.570 0.268 0.000 2.307 385 I HA 0.239 4.408 4.170 -0.002 0.000 0.289 385 I C -0.337 175.929 176.117 0.248 0.000 1.021 385 I CA -0.743 60.712 61.300 0.259 0.000 1.224 385 I CB 0.574 38.778 38.000 0.341 0.000 1.376 385 I HN 0.487 nan 8.210 nan 0.000 0.470 386 N N 6.021 124.831 118.700 0.183 0.000 2.412 386 N HA -0.012 4.727 4.740 -0.002 0.000 0.254 386 N C 0.015 175.609 175.510 0.139 0.000 1.232 386 N CA 0.183 53.292 53.050 0.098 0.000 0.880 386 N CB 0.586 39.089 38.487 0.026 0.000 1.076 386 N HN 0.429 nan 8.380 nan 0.000 0.458 387 E N 1.752 121.953 120.200 0.003 0.000 2.257 387 E HA 0.031 4.380 4.350 -0.002 0.000 0.278 387 E C -0.123 176.480 176.600 0.004 0.000 1.049 387 E CA -0.229 56.156 56.400 -0.025 0.000 0.876 387 E CB 0.532 30.195 29.700 -0.063 0.000 1.035 387 E HN 0.132 nan 8.360 nan 0.000 0.419 388 R N 1.968 122.606 120.500 0.230 0.000 2.612 388 R HA 0.124 4.463 4.340 -0.002 0.000 0.273 388 R C 0.991 177.392 176.300 0.169 0.000 1.376 388 R CA 0.000 56.194 56.100 0.155 0.000 1.171 388 R CB -0.093 30.334 30.300 0.210 0.000 1.151 388 R HN 0.540 nan 8.270 nan 0.000 0.560 389 A N 3.245 126.060 122.820 -0.008 0.000 1.929 389 A HA 0.077 4.396 4.320 -0.002 0.000 0.216 389 A C 0.648 178.406 177.584 0.289 0.000 1.176 389 A CA 0.953 53.066 52.037 0.127 0.000 0.628 389 A CB 0.000 18.937 19.000 -0.106 0.000 0.816 389 A HN 0.536 nan 8.150 nan 0.000 0.444 390 I N -0.300 120.409 120.570 0.233 0.000 2.569 390 I HA 0.413 4.582 4.170 -0.002 0.000 0.290 390 I C -0.373 175.835 176.117 0.152 0.000 1.088 390 I CA -0.827 60.595 61.300 0.204 0.000 1.047 390 I CB 2.087 40.213 38.000 0.211 0.000 1.237 390 I HN 0.401 nan 8.210 nan 0.000 0.421 391 R N 3.578 124.174 120.500 0.160 0.000 2.836 391 R HA 0.387 4.726 4.340 -0.002 0.000 0.269 391 R C -0.114 176.299 176.300 0.188 0.000 1.010 391 R CA -0.793 55.406 56.100 0.165 0.000 0.930 391 R CB 1.134 31.552 30.300 0.197 0.000 1.218 391 R HN 0.548 nan 8.270 nan 0.000 0.473 392 Y N 1.302 121.623 120.300 0.036 0.000 2.333 392 Y HA -0.050 4.499 4.550 -0.002 0.000 0.290 392 Y C 2.149 178.138 175.900 0.148 0.000 1.144 392 Y CA 2.022 60.136 58.100 0.025 0.000 1.228 392 Y CB -0.336 38.164 38.460 0.066 0.000 0.985 392 Y HN 0.851 nan 8.280 nan 0.000 0.542 393 A N -0.103 122.853 122.820 0.227 0.000 2.024 393 A HA -0.211 4.108 4.320 -0.002 0.000 0.220 393 A C 2.014 179.791 177.584 0.321 0.000 1.164 393 A CA 1.970 54.137 52.037 0.216 0.000 0.643 393 A CB -0.672 18.504 19.000 0.293 0.000 0.806 393 A HN 0.524 nan 8.150 nan 0.000 0.451 394 D N -0.284 120.334 120.400 0.363 0.000 2.117 394 D HA -0.096 4.543 4.640 -0.002 0.000 0.198 394 D C 2.109 178.462 176.300 0.089 0.000 0.982 394 D CA 1.468 55.616 54.000 0.247 0.000 0.828 394 D CB -0.293 40.547 40.800 0.066 0.000 0.967 394 D HN 0.249 nan 8.370 nan 0.000 0.464 395 V N 1.543 121.447 119.914 -0.017 0.000 2.295 395 V HA -0.227 3.891 4.120 -0.002 0.000 0.246 395 V C 2.708 178.703 176.094 -0.166 0.000 1.049 395 V CA 1.206 63.444 62.300 -0.104 0.000 1.024 395 V CB -0.499 31.245 31.823 -0.131 0.000 0.648 395 V HN 0.183 nan 8.190 nan 0.000 0.447 396 L N -0.989 120.094 121.223 -0.233 0.000 2.046 396 L HA -0.088 4.251 4.340 -0.002 0.000 0.208 396 L C 1.348 178.203 176.870 -0.025 0.000 1.077 396 L CA 0.978 55.738 54.840 -0.133 0.000 0.747 396 L CB -0.477 41.544 42.059 -0.063 0.000 0.896 396 L HN 0.239 nan 8.230 nan 0.000 0.432 400 A N 0.614 123.411 122.820 -0.038 0.000 1.908 400 A HA -0.249 4.069 4.320 -0.002 0.000 0.218 400 A C 1.898 179.514 177.584 0.052 0.000 1.181 400 A CA 2.364 54.463 52.037 0.103 0.000 0.627 400 A CB -0.392 18.674 19.000 0.110 0.000 0.818 400 A HN 0.520 nan 8.150 nan 0.000 0.445 401 E N -0.249 119.972 120.200 0.034 0.000 2.051 401 E HA -0.115 4.234 4.350 -0.002 0.000 0.192 401 E C 2.162 178.596 176.600 -0.277 0.000 0.991 401 E CA 1.108 57.481 56.400 -0.044 0.000 0.799 401 E CB -0.282 29.493 29.700 0.125 0.000 0.748 401 E HN 0.527 nan 8.360 nan 0.000 0.449 402 A N 0.176 122.918 122.820 -0.130 0.000 1.877 402 A HA -0.123 4.196 4.320 -0.002 0.000 0.216 402 A C 0.779 178.220 177.584 -0.240 0.000 1.186 402 A CA 1.039 52.994 52.037 -0.137 0.000 0.620 402 A CB -0.721 18.281 19.000 0.004 0.000 0.822 402 A HN 0.302 nan 8.150 nan 0.000 0.443 406 K N 0.696 120.987 120.400 -0.182 0.000 2.432 406 K HA 0.219 4.538 4.320 -0.002 0.000 0.196 406 K C 0.923 177.521 176.600 -0.004 0.000 1.038 406 K CA 1.216 57.486 56.287 -0.029 0.000 0.986 406 K CB 0.318 32.832 32.500 0.024 0.000 0.782 406 K HN 0.372 nan 8.250 nan 0.000 0.485 407 G N 0.702 109.487 108.800 -0.025 0.000 2.159 407 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.227 407 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.227 407 G C 0.271 175.180 174.900 0.015 0.000 0.986 407 G CA 0.084 45.177 45.100 -0.012 0.000 0.651 407 G HN 0.374 nan 8.290 nan 0.000 0.523 408 A N 0.711 123.564 122.820 0.056 0.000 3.078 408 A HA 0.730 5.049 4.320 -0.002 0.000 0.279 408 A C 1.591 179.188 177.584 0.021 0.000 1.594 408 A CA 0.160 52.238 52.037 0.067 0.000 1.301 408 A CB -0.321 18.785 19.000 0.175 0.000 1.162 408 A HN 0.535 nan 8.150 nan 0.000 0.585 409 L N -0.320 120.897 121.223 -0.010 0.000 2.109 409 L HA -0.105 4.234 4.340 -0.002 0.000 0.207 409 L C 1.683 178.518 176.870 -0.059 0.000 1.086 409 L CA 0.896 55.713 54.840 -0.038 0.000 0.760 409 L CB -0.330 41.709 42.059 -0.033 0.000 0.910 409 L HN 0.445 nan 8.230 nan 0.000 0.437 410 D N -0.325 120.045 120.400 -0.050 0.000 2.117 410 D HA -0.152 4.487 4.640 -0.002 0.000 0.197 410 D C 2.153 178.388 176.300 -0.108 0.000 0.987 410 D CA 1.682 55.643 54.000 -0.065 0.000 0.829 410 D CB -0.188 40.581 40.800 -0.051 0.000 0.961 410 D HN 0.257 nan 8.370 nan 0.000 0.460 411 T N -0.013 114.455 114.554 -0.142 0.000 2.777 411 T HA -0.140 4.209 4.350 -0.002 0.000 0.266 411 T C 2.038 176.658 174.700 -0.134 0.000 1.040 411 T CA 1.419 63.366 62.100 -0.255 0.000 1.141 411 T CB -0.246 68.325 68.868 -0.495 0.000 0.868 411 T HN 0.056 nan 8.240 nan 0.000 0.444 412 S N 0.887 116.573 115.700 -0.023 0.000 2.353 412 S HA -0.095 4.374 4.470 -0.002 0.000 0.222 412 S C 2.055 176.660 174.600 0.008 0.000 1.035 412 S CA 1.114 59.367 58.200 0.088 0.000 1.025 412 S CB -0.566 62.651 63.200 0.028 0.000 0.902 412 S HN 0.464 nan 8.310 nan 0.000 0.440 413 I N 1.397 121.901 120.570 -0.110 0.000 2.264 413 I HA -0.142 4.027 4.170 -0.002 0.000 0.248 413 I C 2.642 178.705 176.117 -0.091 0.000 1.111 413 I CA 1.172 62.372 61.300 -0.167 0.000 1.382 413 I CB -0.783 37.111 38.000 -0.177 0.000 1.060 413 I HN 0.472 nan 8.210 nan 0.000 0.418 414 G N -0.129 108.597 108.800 -0.124 0.000 2.440 414 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.218 414 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.218 414 G C 1.442 176.214 174.900 -0.214 0.000 1.154 414 G CA 0.738 45.719 45.100 -0.198 0.000 0.767 414 G HN 0.291 nan 8.290 nan 0.000 0.552 415 Y N 0.441 120.712 120.300 -0.048 0.000 2.220 415 Y HA 0.106 4.655 4.550 -0.002 0.000 0.291 415 Y C 2.770 178.663 175.900 -0.011 0.000 1.129 415 Y CA 0.545 58.635 58.100 -0.016 0.000 1.161 415 Y CB -0.272 38.196 38.460 0.013 0.000 0.997 415 Y HN 0.100 nan 8.280 nan 0.000 0.522 416 I N 0.120 120.758 120.570 0.112 0.000 2.208 416 I HA -0.370 3.799 4.170 -0.002 0.000 0.245 416 I C 1.732 177.878 176.117 0.048 0.000 1.097 416 I CA 1.426 62.758 61.300 0.053 0.000 1.363 416 I CB -0.379 37.605 38.000 -0.028 0.000 1.051 416 I HN 0.283 nan 8.210 nan 0.000 0.413 417 N N 0.590 119.306 118.700 0.028 0.000 2.309 417 N HA -0.165 4.574 4.740 -0.002 0.000 0.182 417 N C 1.783 177.308 175.510 0.026 0.000 1.018 417 N CA 0.962 54.030 53.050 0.030 0.000 0.876 417 N CB -0.215 38.281 38.487 0.015 0.000 0.972 417 N HN 0.499 nan 8.380 nan 0.000 0.434 418 Q N 0.128 119.943 119.800 0.025 0.000 2.084 418 Q HA -0.063 4.276 4.340 -0.002 0.000 0.202 418 Q C 1.749 177.787 176.000 0.063 0.000 0.978 418 Q CA 0.809 56.640 55.803 0.047 0.000 0.844 418 Q CB 0.045 28.825 28.738 0.068 0.000 0.898 418 Q HN 0.322 nan 8.270 nan 0.000 0.426 419 I N 0.650 121.259 120.570 0.065 0.000 2.202 419 I HA -0.231 3.938 4.170 -0.002 0.000 0.242 419 I C 2.300 178.437 176.117 0.033 0.000 1.091 419 I CA 1.414 62.745 61.300 0.053 0.000 1.368 419 I CB -0.850 37.176 38.000 0.043 0.000 1.058 419 I HN 0.220 nan 8.210 nan 0.000 0.410 420 R N 0.390 120.912 120.500 0.037 0.000 2.083 420 R HA -0.156 4.183 4.340 -0.002 0.000 0.237 420 R C 2.437 178.753 176.300 0.026 0.000 1.137 420 R CA 1.410 57.530 56.100 0.034 0.000 0.951 420 R CB -0.255 30.076 30.300 0.052 0.000 0.851 420 R HN 0.344 nan 8.270 nan 0.000 0.434 421 R N -0.063 120.454 120.500 0.028 0.000 2.096 421 R HA -0.068 4.271 4.340 -0.002 0.000 0.235 421 R C 2.406 178.718 176.300 0.019 0.000 1.127 421 R CA 0.869 56.981 56.100 0.020 0.000 0.968 421 R CB -0.242 30.069 30.300 0.019 0.000 0.861 421 R HN 0.106 nan 8.270 nan 0.000 0.440 422 R N 0.934 121.455 120.500 0.035 0.000 2.096 422 R HA -0.062 4.277 4.340 -0.002 0.000 0.235 422 R C 1.393 177.712 176.300 0.033 0.000 1.127 422 R CA 1.673 57.799 56.100 0.043 0.000 0.968 422 R CB -0.147 30.204 30.300 0.085 0.000 0.861 422 R HN 0.215 nan 8.270 nan 0.000 0.440 423 A N 0.714 123.545 122.820 0.017 0.000 2.302 423 A HA 0.003 4.322 4.320 -0.002 0.000 0.219 423 A C 0.560 178.157 177.584 0.021 0.000 1.243 423 A CA 0.510 52.553 52.037 0.010 0.000 0.856 423 A CB -0.413 18.560 19.000 -0.045 0.000 0.893 423 A HN 0.599 nan 8.150 nan 0.000 0.491 424 N N -1.365 117.339 118.700 0.007 0.000 2.741 424 N HA -0.146 4.593 4.740 -0.002 0.000 0.250 424 N C -0.465 175.050 175.510 0.009 0.000 1.115 424 N CA 0.754 53.803 53.050 -0.001 0.000 0.724 424 N CB -1.962 36.515 38.487 -0.017 0.000 1.090 424 N HN 0.506 nan 8.380 nan 0.000 0.558 425 L N -0.063 121.170 121.223 0.016 0.000 2.421 425 L HA 0.348 4.687 4.340 -0.002 0.000 0.263 425 L C 1.102 177.979 176.870 0.012 0.000 1.122 425 L CA -0.884 53.968 54.840 0.019 0.000 0.804 425 L CB 0.458 42.536 42.059 0.032 0.000 1.150 425 L HN 0.148 nan 8.230 nan 0.000 0.457 426 N N 0.782 119.485 118.700 0.005 0.000 2.381 426 N HA -0.004 4.735 4.740 -0.002 0.000 0.241 426 N C -0.626 174.893 175.510 0.014 0.000 1.279 426 N CA -0.168 52.882 53.050 -0.000 0.000 0.896 426 N CB 0.381 38.858 38.487 -0.017 0.000 1.118 426 N HN 0.469 nan 8.380 nan 0.000 0.438 427 D N 0.171 120.580 120.400 0.016 0.000 2.368 427 D HA -0.049 4.590 4.640 -0.002 0.000 0.240 427 D C 0.171 176.506 176.300 0.059 0.000 1.169 427 D CA 0.065 54.093 54.000 0.046 0.000 0.906 427 D CB 0.166 40.989 40.800 0.039 0.000 1.187 427 D HN 0.317 nan 8.370 nan 0.000 0.435 428 Y N 0.969 121.259 120.300 -0.018 0.000 2.969 428 Y HA -0.091 4.458 4.550 -0.002 0.000 0.339 428 Y C 0.991 176.874 175.900 -0.028 0.000 1.272 428 Y CA 0.560 58.646 58.100 -0.023 0.000 1.577 428 Y CB 0.341 38.790 38.460 -0.019 0.000 1.234 428 Y HN 0.234 nan 8.280 nan 0.000 0.590 429 S N 3.259 118.551 115.700 -0.681 0.000 3.031 429 S HA 0.413 4.882 4.470 -0.002 0.000 0.253 429 S C 0.382 174.591 174.600 -0.651 0.000 0.996 429 S CA -0.196 57.692 58.200 -0.521 0.000 1.098 429 S CB -0.293 62.750 63.200 -0.262 0.000 1.042 429 S HN 0.935 nan 8.310 nan 0.000 0.593 430 G N 2.218 110.271 108.800 -1.245 0.000 2.543 430 G HA2 0.632 4.591 3.960 -0.002 0.000 0.290 430 G HA3 0.632 4.591 3.960 -0.002 0.000 0.290 430 G C -2.862 171.877 174.900 -0.270 0.000 1.310 430 G CA -1.789 42.930 45.100 -0.634 0.000 1.025 430 G HN 0.300 nan 8.290 nan 0.000 0.502 431 P HA 0.177 nan 4.420 nan 0.000 0.272 431 P C -0.016 177.388 177.300 0.174 0.000 1.223 431 P CA -0.364 62.766 63.100 0.050 0.000 0.784 431 P CB 0.814 32.532 31.700 0.030 0.000 0.923 432 I N 2.065 122.708 120.570 0.121 0.000 2.270 432 I HA 0.113 4.282 4.170 -0.002 0.000 0.294 432 I C 0.863 177.013 176.117 0.055 0.000 1.164 432 I CA 0.376 61.741 61.300 0.108 0.000 1.680 432 I CB -1.872 36.171 38.000 0.070 0.000 1.494 432 I HN 0.361 nan 8.210 nan 0.000 0.767 433 T N -0.829 113.760 114.554 0.058 0.000 2.896 433 T HA 0.429 4.778 4.350 -0.002 0.000 0.297 433 T C 0.935 175.640 174.700 0.008 0.000 1.108 433 T CA -0.880 61.234 62.100 0.024 0.000 1.004 433 T CB 2.612 71.494 68.868 0.024 0.000 1.159 433 T HN 0.232 nan 8.240 nan 0.000 0.499 434 K N 0.341 120.730 120.400 -0.019 0.000 2.074 434 K HA -0.169 4.149 4.320 -0.002 0.000 0.209 434 K C 1.836 178.433 176.600 -0.004 0.000 1.048 434 K CA 1.936 58.198 56.287 -0.042 0.000 0.926 434 K CB -0.145 32.304 32.500 -0.085 0.000 0.713 434 K HN 0.624 nan 8.250 nan 0.000 0.444 435 E N -0.135 120.070 120.200 0.009 0.000 2.072 435 E HA -0.114 4.234 4.350 -0.002 0.000 0.191 435 E C 2.054 178.702 176.600 0.081 0.000 0.985 435 E CA 1.291 57.720 56.400 0.048 0.000 0.801 435 E CB -0.502 29.211 29.700 0.022 0.000 0.750 435 E HN 0.439 nan 8.360 nan 0.000 0.452 436 G N 0.384 109.232 108.800 0.080 0.000 2.421 436 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.216 436 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.216 436 G C 1.740 176.742 174.900 0.169 0.000 1.171 436 G CA 0.981 46.166 45.100 0.140 0.000 0.775 436 G HN 0.203 nan 8.290 nan 0.000 0.543 437 V N 0.303 120.250 119.914 0.054 0.000 2.358 437 V HA -0.087 4.032 4.120 -0.002 0.000 0.246 437 V C 2.327 178.382 176.094 -0.065 0.000 1.047 437 V CA 1.595 63.807 62.300 -0.146 0.000 1.035 437 V CB -0.604 31.087 31.823 -0.219 0.000 0.658 437 V HN 0.338 nan 8.190 nan 0.000 0.452 438 F N 1.314 121.162 119.950 -0.169 0.000 2.134 438 F HA -0.191 4.335 4.527 -0.002 0.000 0.299 438 F C 2.476 178.142 175.800 -0.223 0.000 1.097 438 F CA 2.200 60.058 58.000 -0.237 0.000 1.264 438 F CB -0.378 38.462 39.000 -0.266 0.000 1.001 438 F HN 0.247 nan 8.300 nan 0.000 0.479 439 E N -0.326 119.763 120.200 -0.185 0.000 2.070 439 E HA -0.322 4.027 4.350 -0.002 0.000 0.197 439 E C 1.832 178.300 176.600 -0.220 0.000 1.004 439 E CA 1.875 58.126 56.400 -0.249 0.000 0.805 439 E CB -0.373 29.275 29.700 -0.087 0.000 0.744 439 E HN 0.466 nan 8.360 nan 0.000 0.451 440 D N -0.359 119.993 120.400 -0.080 0.000 2.194 440 D HA -0.122 4.517 4.640 -0.002 0.000 0.204 440 D C 2.046 178.316 176.300 -0.050 0.000 0.964 440 D CA 0.424 54.428 54.000 0.008 0.000 0.846 440 D CB -0.067 40.844 40.800 0.186 0.000 0.962 440 D HN 0.194 nan 8.370 nan 0.000 0.490 441 L N -0.041 121.087 121.223 -0.159 0.000 2.013 441 L HA -0.165 4.174 4.340 -0.002 0.000 0.212 441 L C 2.219 178.972 176.870 -0.195 0.000 1.073 441 L CA 1.503 56.255 54.840 -0.146 0.000 0.753 441 L CB -0.592 41.374 42.059 -0.155 0.000 0.890 441 L HN -0.031 nan 8.230 nan 0.000 0.432 442 V N -0.683 118.918 119.914 -0.521 0.000 2.287 442 V HA -0.355 3.764 4.120 -0.002 0.000 0.248 442 V C 2.507 178.538 176.094 -0.106 0.000 1.053 442 V CA 2.140 64.156 62.300 -0.473 0.000 1.027 442 V CB -0.937 30.401 31.823 -0.809 0.000 0.646 442 V HN 0.669 nan 8.190 nan 0.000 0.447 443 H N 0.031 118.979 119.070 -0.202 0.000 2.290 443 H HA -0.165 4.390 4.556 -0.002 0.000 0.298 443 H C 2.434 177.707 175.328 -0.093 0.000 1.087 443 H CA 2.052 58.018 56.048 -0.137 0.000 1.291 443 H CB -0.002 29.686 29.762 -0.123 0.000 1.369 443 H HN 0.302 nan 8.280 nan 0.000 0.492 444 Q N 0.381 120.173 119.800 -0.013 0.000 2.084 444 Q HA -0.106 4.233 4.340 -0.002 0.000 0.202 444 Q C 2.490 178.451 176.000 -0.065 0.000 0.978 444 Q CA 1.359 57.129 55.803 -0.054 0.000 0.844 444 Q CB -0.253 28.490 28.738 0.007 0.000 0.898 444 Q HN 0.544 nan 8.270 nan 0.000 0.426 445 R N 0.255 120.794 120.500 0.064 0.000 2.092 445 R HA -0.030 4.309 4.340 -0.002 0.000 0.231 445 R C 2.285 178.686 176.300 0.168 0.000 1.119 445 R CA 1.068 57.305 56.100 0.229 0.000 0.970 445 R CB -0.403 30.182 30.300 0.476 0.000 0.864 445 R HN 0.222 nan 8.270 nan 0.000 0.440 446 A N 1.277 124.116 122.820 0.031 0.000 1.883 446 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 446 A C 2.127 179.588 177.584 -0.205 0.000 1.186 446 A CA 1.353 53.344 52.037 -0.077 0.000 0.624 446 A CB -0.420 18.450 19.000 -0.217 0.000 0.822 446 A HN 0.185 nan 8.150 nan 0.000 0.444 447 I N -1.352 119.024 120.570 -0.323 0.000 2.333 447 I HA -0.130 4.039 4.170 -0.002 0.000 0.246 447 I C 2.499 178.587 176.117 -0.048 0.000 1.106 447 I CA 1.468 62.579 61.300 -0.315 0.000 1.411 447 I CB -0.243 37.569 38.000 -0.314 0.000 1.082 447 I HN 0.370 nan 8.210 nan 0.000 0.420 448 E N 1.241 121.347 120.200 -0.158 0.000 2.106 448 E HA -0.166 4.183 4.350 -0.002 0.000 0.192 448 E C 1.139 177.678 176.600 -0.102 0.000 0.984 448 E CA 1.641 57.902 56.400 -0.232 0.000 0.806 448 E CB 0.021 29.326 29.700 -0.658 0.000 0.750 448 E HN 0.411 nan 8.360 nan 0.000 0.458 449 F N -0.545 119.587 119.950 0.303 0.000 2.668 449 F HA 0.252 4.778 4.527 -0.002 0.000 0.301 449 F C -0.083 175.870 175.800 0.255 0.000 1.106 449 F CA -1.024 57.154 58.000 0.296 0.000 1.289 449 F CB -0.417 38.732 39.000 0.249 0.000 1.006 449 F HN -0.114 nan 8.300 nan 0.000 0.535 450 F N 1.636 121.716 119.950 0.216 0.000 2.623 450 F HA 0.176 4.702 4.527 -0.002 0.000 0.386 450 F C 1.444 177.322 175.800 0.129 0.000 1.068 450 F CA 0.005 58.084 58.000 0.132 0.000 1.265 450 F CB 0.620 39.734 39.000 0.190 0.000 1.026 450 F HN 0.058 nan 8.300 nan 0.000 0.568 451 V N 2.155 121.736 119.914 -0.555 0.000 3.292 451 V HA -0.356 3.763 4.120 -0.002 0.000 0.184 451 V C 0.508 176.577 176.094 -0.042 0.000 0.459 451 V CA 1.822 63.853 62.300 -0.448 0.000 1.088 451 V CB -2.624 28.760 31.823 -0.731 0.000 1.239 451 V HN 0.935 nan 8.190 nan 0.000 1.148 452 E N 0.877 121.154 120.200 0.128 0.000 2.474 452 E HA 0.461 4.810 4.350 -0.002 0.000 0.195 452 E C 1.550 178.272 176.600 0.203 0.000 1.039 452 E CA 0.349 56.908 56.400 0.265 0.000 0.881 452 E CB 0.453 30.407 29.700 0.423 0.000 0.970 452 E HN 1.610 nan 8.360 nan 0.000 0.486 453 G N 1.803 110.698 108.800 0.158 0.000 2.142 453 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.225 453 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.225 453 G C 0.614 175.715 174.900 0.334 0.000 1.015 453 G CA 0.222 45.447 45.100 0.208 0.000 0.716 453 G HN 0.181 nan 8.290 nan 0.000 0.508 454 E N -0.746 119.624 120.200 0.282 0.000 2.256 454 E HA 0.108 4.457 4.350 -0.002 0.000 0.198 454 E C 2.331 179.072 176.600 0.235 0.000 0.908 454 E CA 0.597 57.160 56.400 0.272 0.000 0.915 454 E CB -0.111 29.674 29.700 0.141 0.000 0.890 454 E HN 0.373 nan 8.360 nan 0.000 0.484 455 R N 1.138 121.742 120.500 0.173 0.000 2.096 455 R HA -0.153 4.186 4.340 -0.002 0.000 0.240 455 R C 2.116 178.413 176.300 -0.005 0.000 1.139 455 R CA 1.434 57.585 56.100 0.085 0.000 0.952 455 R CB -0.992 29.362 30.300 0.090 0.000 0.854 455 R HN 0.159 nan 8.270 nan 0.000 0.436 456 F N -0.088 119.743 119.950 -0.198 0.000 2.095 456 F HA -0.213 4.313 4.527 -0.002 0.000 0.298 456 F C 1.422 176.941 175.800 -0.469 0.000 1.104 456 F CA 1.672 59.428 58.000 -0.406 0.000 1.232 456 F CB -0.505 38.101 39.000 -0.658 0.000 0.987 456 F HN 0.098 nan 8.300 nan 0.000 0.475 457 Y N 0.359 120.558 120.300 -0.167 0.000 2.314 457 Y HA -0.134 4.415 4.550 -0.002 0.000 0.293 457 Y C 2.373 177.984 175.900 -0.482 0.000 1.129 457 Y CA 1.106 59.039 58.100 -0.278 0.000 1.201 457 Y CB -0.994 37.518 38.460 0.088 0.000 0.999 457 Y HN 0.054 nan 8.280 nan 0.000 0.541 458 D N 0.298 120.452 120.400 -0.411 0.000 2.084 458 D HA -0.155 4.484 4.640 -0.002 0.000 0.194 458 D C 2.273 178.006 176.300 -0.945 0.000 0.990 458 D CA 1.266 54.658 54.000 -1.012 0.000 0.826 458 D CB -0.538 39.644 40.800 -1.029 0.000 0.971 458 D HN 0.264 nan 8.370 nan 0.000 0.453 459 L N 0.430 121.398 121.223 -0.424 0.000 2.042 459 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 459 L C 2.684 179.430 176.870 -0.207 0.000 1.076 459 L CA 1.059 55.824 54.840 -0.124 0.000 0.749 459 L CB -0.343 41.648 42.059 -0.114 0.000 0.893 459 L HN -0.001 nan 8.230 nan 0.000 0.432 460 R N 0.821 121.039 120.500 -0.471 0.000 2.070 460 R HA -0.199 4.140 4.340 -0.002 0.000 0.233 460 R C 2.585 178.747 176.300 -0.231 0.000 1.137 460 R CA 1.967 57.807 56.100 -0.435 0.000 0.945 460 R CB -0.194 29.674 30.300 -0.720 0.000 0.845 460 R HN 0.397 nan 8.270 nan 0.000 0.430 461 R N -0.892 119.424 120.500 -0.307 0.000 2.148 461 R HA -0.110 4.229 4.340 -0.002 0.000 0.227 461 R C 1.264 177.568 176.300 0.007 0.000 1.103 461 R CA 1.114 57.092 56.100 -0.204 0.000 0.983 461 R CB -0.344 29.706 30.300 -0.416 0.000 0.874 461 R HN 0.331 nan 8.270 nan 0.000 0.451 462 W N 1.134 122.440 121.300 0.012 0.000 3.047 462 W HA 0.317 4.976 4.660 -0.002 0.000 0.250 462 W C 0.882 177.435 176.519 0.058 0.000 1.314 462 W CA 0.531 57.932 57.345 0.093 0.000 1.540 462 W CB -0.381 29.218 29.460 0.231 0.000 1.127 462 W HN 0.486 nan 8.180 nan 0.000 0.679 463 G N 1.185 110.111 108.800 0.211 0.000 2.221 463 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.265 463 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.265 463 G C 0.571 175.552 174.900 0.135 0.000 1.041 463 G CA 0.382 45.558 45.100 0.127 0.000 0.807 463 G HN 0.350 nan 8.290 nan 0.000 0.502 464 L N -1.187 120.135 121.223 0.165 0.000 2.693 464 L HA 0.305 4.644 4.340 -0.002 0.000 0.235 464 L C 2.467 179.362 176.870 0.041 0.000 1.127 464 L CA 0.012 54.935 54.840 0.138 0.000 0.914 464 L CB -0.001 42.192 42.059 0.224 0.000 1.193 464 L HN 0.299 nan 8.230 nan 0.000 0.502 465 L N 0.699 121.909 121.223 -0.021 0.000 2.027 465 L HA -0.187 4.152 4.340 -0.002 0.000 0.206 465 L C 2.417 179.194 176.870 -0.155 0.000 1.074 465 L CA 1.971 56.737 54.840 -0.124 0.000 0.745 465 L CB -0.347 41.578 42.059 -0.223 0.000 0.898 465 L HN 0.297 nan 8.230 nan 0.000 0.433 466 E N -1.005 119.161 120.200 -0.055 0.000 2.038 466 E HA -0.348 4.001 4.350 -0.002 0.000 0.195 466 E C 2.192 178.831 176.600 0.065 0.000 1.000 466 E CA 1.603 58.031 56.400 0.047 0.000 0.803 466 E CB -0.199 29.639 29.700 0.230 0.000 0.750 466 E HN 0.581 nan 8.360 nan 0.000 0.448 467 Q N 0.075 119.893 119.800 0.031 0.000 2.124 467 Q HA -0.102 4.237 4.340 -0.002 0.000 0.202 467 Q C 1.941 177.904 176.000 -0.062 0.000 0.977 467 Q CA 2.354 58.144 55.803 -0.022 0.000 0.850 467 Q CB -0.394 28.340 28.738 -0.007 0.000 0.901 467 Q HN 0.259 nan 8.270 nan 0.000 0.429 468 T N 0.508 115.034 114.554 -0.047 0.000 2.857 468 T HA -0.012 4.337 4.350 -0.002 0.000 0.266 468 T C 1.621 176.282 174.700 -0.066 0.000 1.048 468 T CA 1.065 63.134 62.100 -0.051 0.000 1.139 468 T CB -0.133 68.718 68.868 -0.029 0.000 0.874 468 T HN 0.218 nan 8.240 nan 0.000 0.455 469 L N 0.673 121.847 121.223 -0.081 0.000 2.093 469 L HA -0.049 4.290 4.340 -0.002 0.000 0.208 469 L C 2.686 179.539 176.870 -0.028 0.000 1.085 469 L CA 1.227 56.036 54.840 -0.051 0.000 0.755 469 L CB -0.435 41.530 42.059 -0.157 0.000 0.904 469 L HN 0.199 nan 8.230 nan 0.000 0.435 470 K N 0.071 120.391 120.400 -0.134 0.000 2.063 470 K HA -0.214 4.105 4.320 -0.002 0.000 0.208 470 K C 2.056 178.478 176.600 -0.296 0.000 1.048 470 K CA 2.083 58.053 56.287 -0.529 0.000 0.928 470 K CB -0.067 31.963 32.500 -0.783 0.000 0.713 470 K HN 0.430 nan 8.250 nan 0.000 0.442 471 T N -1.953 112.493 114.554 -0.180 0.000 3.023 471 T HA -0.088 4.261 4.350 -0.002 0.000 0.266 471 T C 2.178 176.827 174.700 -0.084 0.000 1.093 471 T CA 0.852 62.877 62.100 -0.124 0.000 1.129 471 T CB -0.528 68.281 68.868 -0.099 0.000 0.899 471 T HN 0.370 nan 8.240 nan 0.000 0.491 472 C N 1.105 120.364 119.300 -0.067 0.000 2.518 472 C HA 0.272 4.731 4.460 -0.002 0.000 0.279 472 C C 0.514 175.494 174.990 -0.016 0.000 1.279 472 C CA 0.639 59.632 59.018 -0.042 0.000 1.703 472 C CB -0.872 26.852 27.740 -0.028 0.000 2.072 472 C HN 0.752 nan 8.230 nan 0.000 0.487 473 D N -1.342 119.064 120.400 0.011 0.000 2.861 473 D HA 0.247 4.886 4.640 -0.002 0.000 0.216 473 D C -0.073 176.275 176.300 0.081 0.000 1.323 473 D CA -0.302 53.723 54.000 0.041 0.000 0.917 473 D CB 1.025 41.858 40.800 0.056 0.000 1.582 473 D HN 0.038 nan 8.370 nan 0.000 0.576 474 D N 1.342 121.785 120.400 0.071 0.000 2.144 474 D HA -0.100 4.539 4.640 -0.002 0.000 0.199 474 D C 1.567 177.967 176.300 0.167 0.000 0.984 474 D CA 1.259 55.328 54.000 0.115 0.000 0.834 474 D CB 0.121 40.966 40.800 0.076 0.000 0.955 474 D HN 0.432 nan 8.370 nan 0.000 0.465 475 T N 0.703 115.327 114.554 0.117 0.000 2.851 475 T HA -0.025 4.324 4.350 -0.002 0.000 0.262 475 T C 2.003 176.771 174.700 0.114 0.000 1.043 475 T CA 0.599 62.761 62.100 0.102 0.000 1.140 475 T CB 0.089 69.002 68.868 0.075 0.000 0.872 475 T HN 0.119 nan 8.240 nan 0.000 0.446 476 R N -0.015 120.563 120.500 0.131 0.000 2.081 476 R HA -0.086 4.253 4.340 -0.002 0.000 0.235 476 R C 2.306 178.731 176.300 0.210 0.000 1.131 476 R CA 1.416 57.627 56.100 0.185 0.000 0.960 476 R CB -0.497 29.922 30.300 0.198 0.000 0.856 476 R HN 0.446 nan 8.270 nan 0.000 0.436 477 Y N 2.078 122.414 120.300 0.061 0.000 2.145 477 Y HA -0.252 4.297 4.550 -0.002 0.000 0.286 477 Y C 2.363 178.312 175.900 0.082 0.000 1.145 477 Y CA 1.629 59.754 58.100 0.041 0.000 1.148 477 Y CB -0.151 38.319 38.460 0.016 0.000 0.981 477 Y HN -0.137 nan 8.280 nan 0.000 0.507 478 K N 0.078 120.481 120.400 0.005 0.000 2.032 478 K HA -0.242 4.077 4.320 -0.002 0.000 0.209 478 K C 1.780 178.331 176.600 -0.081 0.000 1.048 478 K CA 1.956 58.194 56.287 -0.083 0.000 0.927 478 K CB -0.230 32.295 32.500 0.041 0.000 0.712 478 K HN 0.350 nan 8.250 nan 0.000 0.441 479 N N 0.094 118.796 118.700 0.003 0.000 2.084 479 N HA -0.200 4.539 4.740 -0.002 0.000 0.190 479 N C 1.629 177.140 175.510 0.003 0.000 1.030 479 N CA 1.287 54.353 53.050 0.027 0.000 0.849 479 N CB -0.704 37.817 38.487 0.057 0.000 1.012 479 N HN 0.300 nan 8.380 nan 0.000 0.423 480 Y N 2.044 122.196 120.300 -0.246 0.000 2.151 480 Y HA -0.218 4.331 4.550 -0.002 0.000 0.284 480 Y C 2.124 177.917 175.900 -0.177 0.000 1.166 480 Y CA 1.719 59.554 58.100 -0.442 0.000 1.163 480 Y CB -0.185 37.793 38.460 -0.803 0.000 0.974 480 Y HN 0.060 nan 8.280 nan 0.000 0.511 481 Q N -0.483 119.139 119.800 -0.296 0.000 2.291 481 Q HA -0.127 4.212 4.340 -0.002 0.000 0.205 481 Q C 2.283 178.140 176.000 -0.238 0.000 0.970 481 Q CA 1.720 57.311 55.803 -0.354 0.000 0.876 481 Q CB -0.830 27.648 28.738 -0.433 0.000 0.935 481 Q HN 0.733 nan 8.270 nan 0.000 0.455 482 T N -3.043 111.435 114.554 -0.127 0.000 3.007 482 T HA -0.032 4.317 4.350 -0.002 0.000 0.270 482 T C 1.723 176.327 174.700 -0.159 0.000 1.107 482 T CA 1.126 63.175 62.100 -0.086 0.000 1.118 482 T CB -0.263 68.605 68.868 0.001 0.000 0.889 482 T HN 0.279 nan 8.240 nan 0.000 0.506 483 G N 0.726 109.408 108.800 -0.196 0.000 2.744 483 G HA2 0.050 4.009 3.960 -0.002 0.000 0.211 483 G HA3 0.050 4.009 3.960 -0.002 0.000 0.211 483 G C 0.494 175.109 174.900 -0.475 0.000 1.143 483 G CA -0.375 44.394 45.100 -0.553 0.000 0.788 483 G HN 0.603 nan 8.290 nan 0.000 0.534 484 K N 1.482 121.669 120.400 -0.355 0.000 2.339 484 K HA 0.309 4.628 4.320 -0.002 0.000 0.286 484 K C -0.483 175.985 176.600 -0.220 0.000 1.050 484 K CA -0.105 56.016 56.287 -0.277 0.000 0.956 484 K CB 0.393 32.759 32.500 -0.223 0.000 0.990 484 K HN 0.106 nan 8.250 nan 0.000 0.475 485 S N 3.983 119.568 115.700 -0.191 0.000 2.789 485 S HA 0.279 4.747 4.470 -0.002 0.000 0.286 485 S C -0.496 174.043 174.600 -0.102 0.000 1.153 485 S CA -0.803 57.311 58.200 -0.143 0.000 1.084 485 S CB 0.833 63.940 63.200 -0.155 0.000 1.036 485 S HN 0.901 nan 8.310 nan 0.000 0.484 486 D N 3.352 123.705 120.400 -0.079 0.000 3.685 486 D HA -0.265 4.374 4.640 -0.002 0.000 0.152 486 D C 0.939 177.210 176.300 -0.050 0.000 0.966 486 D CA 1.913 55.880 54.000 -0.055 0.000 1.085 486 D CB -1.040 39.732 40.800 -0.047 0.000 0.521 486 D HN 0.760 nan 8.370 nan 0.000 0.543 487 N N 1.764 120.442 118.700 -0.037 0.000 2.461 487 N HA -0.007 4.732 4.740 -0.002 0.000 0.188 487 N C 0.856 176.353 175.510 -0.021 0.000 1.134 487 N CA 0.457 53.494 53.050 -0.021 0.000 0.878 487 N CB 0.211 38.692 38.487 -0.010 0.000 0.972 487 N HN 0.626 nan 8.380 nan 0.000 0.456 488 I N -2.847 117.697 120.570 -0.045 0.000 2.693 488 I HA 0.491 4.660 4.170 -0.002 0.000 0.303 488 I C -0.876 175.180 176.117 -0.101 0.000 1.025 488 I CA -1.077 60.198 61.300 -0.042 0.000 1.086 488 I CB 1.892 39.876 38.000 -0.026 0.000 1.268 488 I HN -0.250 nan 8.210 nan 0.000 0.440 489 N N 3.797 122.440 118.700 -0.096 0.000 2.407 489 N HA 0.241 4.980 4.740 -0.002 0.000 0.277 489 N C 0.406 175.808 175.510 -0.180 0.000 0.995 489 N CA -0.598 52.318 53.050 -0.223 0.000 0.903 489 N CB 2.045 40.335 38.487 -0.329 0.000 1.218 489 N HN 0.953 nan 8.380 nan 0.000 0.487 490 K N 2.602 122.764 120.400 -0.396 0.000 2.209 490 K HA -0.074 4.245 4.320 -0.002 0.000 0.204 490 K C 0.508 177.058 176.600 -0.083 0.000 1.048 490 K CA 1.314 57.332 56.287 -0.448 0.000 0.940 490 K CB -0.193 31.539 32.500 -1.280 0.000 0.729 490 K HN 0.298 nan 8.250 nan 0.000 0.451 491 F N 1.970 121.930 119.950 0.016 0.000 2.802 491 F HA 0.091 4.617 4.527 -0.002 0.000 0.300 491 F C 1.298 177.290 175.800 0.319 0.000 1.168 491 F CA 0.074 58.230 58.000 0.260 0.000 1.433 491 F CB -0.343 38.781 39.000 0.207 0.000 1.115 491 F HN 0.087 nan 8.300 nan 0.000 0.582 492 N N -0.719 118.209 118.700 0.379 0.000 2.381 492 N HA -0.117 4.622 4.740 -0.002 0.000 0.182 492 N C -0.480 175.033 175.510 0.005 0.000 1.025 492 N CA 0.903 54.103 53.050 0.250 0.000 0.888 492 N CB -0.121 38.452 38.487 0.142 0.000 0.965 492 N HN 0.208 nan 8.380 nan 0.000 0.438 493 Y N -1.669 118.766 120.300 0.225 0.000 2.581 493 Y HA 0.375 4.924 4.550 -0.002 0.000 0.345 493 Y C -0.382 175.557 175.900 0.065 0.000 1.036 493 Y CA -1.220 56.919 58.100 0.065 0.000 1.042 493 Y CB 0.834 39.343 38.460 0.082 0.000 1.289 493 Y HN -0.266 nan 8.280 nan 0.000 0.471 494 F N 3.823 123.809 119.950 0.060 0.000 2.459 494 F HA 0.299 4.825 4.527 -0.002 0.000 0.346 494 F C -1.923 173.783 175.800 -0.156 0.000 1.128 494 F CA -2.560 55.354 58.000 -0.143 0.000 1.268 494 F CB -0.005 38.732 39.000 -0.437 0.000 1.161 494 F HN 0.126 nan 8.300 nan 0.000 0.583 495 P HA 0.080 nan 4.420 nan 0.000 0.274 495 P C -0.179 177.030 177.300 -0.152 0.000 1.231 495 P CA -0.296 62.449 63.100 -0.590 0.000 0.790 495 P CB 0.749 31.505 31.700 -1.574 0.000 0.951 496 I N 3.433 123.893 120.570 -0.182 0.000 2.752 496 I HA -0.002 4.167 4.170 -0.002 0.000 0.289 496 I C -1.678 174.143 176.117 -0.492 0.000 1.197 496 I CA -1.593 59.447 61.300 -0.434 0.000 1.432 496 I CB -0.840 36.973 38.000 -0.312 0.000 1.359 496 I HN 0.223 nan 8.210 nan 0.000 0.571 497 P HA 0.086 nan 4.420 nan 0.000 0.271 497 P C 0.380 177.520 177.300 -0.267 0.000 1.218 497 P CA -0.277 62.581 63.100 -0.404 0.000 0.780 497 P CB 0.668 32.142 31.700 -0.377 0.000 0.901 498 A N 3.239 125.960 122.820 -0.165 0.000 1.978 498 A HA -0.232 4.087 4.320 -0.002 0.000 0.220 498 A C 2.178 179.719 177.584 -0.071 0.000 1.170 498 A CA 1.942 53.919 52.037 -0.100 0.000 0.636 498 A CB -1.106 17.857 19.000 -0.062 0.000 0.810 498 A HN 0.620 nan 8.150 nan 0.000 0.448 499 K N -0.284 120.088 120.400 -0.047 0.000 2.063 499 K HA -0.251 4.068 4.320 -0.002 0.000 0.208 499 K C 1.984 178.602 176.600 0.031 0.000 1.048 499 K CA 1.909 58.201 56.287 0.007 0.000 0.928 499 K CB -0.130 32.412 32.500 0.071 0.000 0.713 499 K HN 0.425 nan 8.250 nan 0.000 0.442 500 E N 0.781 120.989 120.200 0.013 0.000 2.072 500 E HA -0.113 4.236 4.350 -0.002 0.000 0.190 500 E C 1.888 178.461 176.600 -0.044 0.000 0.982 500 E CA 1.175 57.584 56.400 0.015 0.000 0.803 500 E CB -0.188 29.412 29.700 -0.167 0.000 0.755 500 E HN 0.381 nan 8.360 nan 0.000 0.453 501 L N 0.398 121.570 121.223 -0.084 0.000 2.079 501 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 501 L C 2.181 179.025 176.870 -0.044 0.000 1.081 501 L CA 1.730 56.531 54.840 -0.064 0.000 0.752 501 L CB -0.458 41.561 42.059 -0.067 0.000 0.896 501 L HN 0.222 nan 8.230 nan 0.000 0.433 502 D N -0.778 119.599 120.400 -0.038 0.000 2.149 502 D HA -0.134 4.505 4.640 -0.002 0.000 0.201 502 D C 1.955 178.236 176.300 -0.032 0.000 0.972 502 D CA 1.274 55.255 54.000 -0.033 0.000 0.835 502 D CB 0.282 41.063 40.800 -0.031 0.000 0.966 502 D HN 0.102 nan 8.370 nan 0.000 0.476 503 T N -0.805 113.733 114.554 -0.026 0.000 3.009 503 T HA -0.008 4.341 4.350 -0.002 0.000 0.258 503 T C 0.684 175.363 174.700 -0.034 0.000 1.063 503 T CA 0.334 62.417 62.100 -0.029 0.000 1.139 503 T CB -0.049 68.808 68.868 -0.018 0.000 0.890 503 T HN 0.018 nan 8.240 nan 0.000 0.471 504 N N 1.629 120.309 118.700 -0.033 0.000 2.706 504 N HA 0.268 5.007 4.740 -0.002 0.000 0.240 504 N C -2.524 172.954 175.510 -0.053 0.000 1.039 504 N CA -2.424 50.598 53.050 -0.046 0.000 0.888 504 N CB 1.733 40.200 38.487 -0.033 0.000 1.128 504 N HN -0.073 nan 8.380 nan 0.000 0.512 505 P HA 0.020 nan 4.420 nan 0.000 0.230 505 P C 0.983 178.249 177.300 -0.058 0.000 1.158 505 P CA 0.778 63.844 63.100 -0.057 0.000 0.769 505 P CB 0.421 32.084 31.700 -0.062 0.000 0.807 506 L N -2.205 118.977 121.223 -0.068 0.000 2.567 506 L HA 0.093 4.432 4.340 -0.002 0.000 0.225 506 L C 0.953 177.798 176.870 -0.042 0.000 1.119 506 L CA -0.127 54.677 54.840 -0.060 0.000 0.871 506 L CB -0.230 41.782 42.059 -0.078 0.000 1.036 506 L HN -0.016 nan 8.230 nan 0.000 0.459 507 C N 2.004 121.280 119.300 -0.039 0.000 2.373 507 C HA 0.397 4.856 4.460 -0.002 0.000 0.354 507 C C 1.286 176.257 174.990 -0.032 0.000 1.249 507 C CA -0.740 58.260 59.018 -0.030 0.000 1.784 507 C CB -0.209 27.513 27.740 -0.030 0.000 2.408 507 C HN 0.417 nan 8.230 nan 0.000 0.542 508 T N 5.173 119.713 114.554 -0.024 0.000 2.899 508 T HA 0.558 4.907 4.350 -0.002 0.000 0.284 508 T C -2.653 172.038 174.700 -0.016 0.000 1.004 508 T CA -1.406 60.683 62.100 -0.019 0.000 1.043 508 T CB 0.971 69.831 68.868 -0.013 0.000 1.013 508 T HN 0.535 nan 8.240 nan 0.000 0.518 509 P HA 0.218 nan 4.420 nan 0.000 0.269 509 P C -0.164 177.163 177.300 0.044 0.000 1.215 509 P CA -0.343 62.767 63.100 0.016 0.000 0.780 509 P CB 0.219 31.950 31.700 0.051 0.000 0.898 510 S N 0.895 116.633 115.700 0.064 0.000 2.563 510 S HA -0.017 4.452 4.470 -0.002 0.000 0.284 510 S C 0.210 174.939 174.600 0.215 0.000 1.331 510 S CA -0.202 58.078 58.200 0.133 0.000 1.047 510 S CB -0.300 62.984 63.200 0.139 0.000 0.859 510 S HN 0.381 nan 8.310 nan 0.000 0.514 511 E N 0.728 121.016 120.200 0.145 0.000 2.465 511 E HA 0.247 4.596 4.350 -0.002 0.000 0.260 511 E C 1.290 177.937 176.600 0.077 0.000 0.980 511 E CA 0.661 57.111 56.400 0.084 0.000 0.927 511 E CB 0.123 29.843 29.700 0.033 0.000 0.934 511 E HN 0.941 nan 8.360 nan 0.000 0.459 512 G N 2.488 111.262 108.800 -0.043 0.000 2.225 512 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.254 512 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.254 512 G C -0.262 174.415 174.900 -0.372 0.000 0.988 512 G CA 0.119 45.074 45.100 -0.241 0.000 0.625 512 G HN 0.554 nan 8.290 nan 0.000 0.527 513 W N 0.000 121.245 121.300 -0.091 0.000 2.388 513 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 513 W CA 0.000 57.296 57.345 -0.082 0.000 1.226 513 W CB 0.000 29.426 29.460 -0.056 0.000 1.126 513 W HN 0.000 nan 8.180 nan 0.000 0.535