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_A 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 XXXXSNTRPK 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 0.000 174.529 174.700 -0.284 0.000 1.109 37 T CA 0.000 62.027 62.100 -0.122 0.000 1.349 37 T CB 0.000 68.945 68.868 0.128 0.000 0.612 38 F N -0.949 118.931 119.950 -0.117 0.000 2.456 38 F HA 0.624 5.151 4.527 -0.000 0.000 0.364 38 F C 0.395 176.096 175.800 -0.166 0.000 1.092 38 F CA -0.400 57.391 58.000 -0.349 0.000 1.125 38 F CB 0.312 38.835 39.000 -0.795 0.000 1.543 38 F HN 0.901 nan 8.300 nan 0.000 0.504 39 W N -0.563 120.775 121.300 0.063 0.000 4.141 39 W HA -0.234 4.426 4.660 0.000 0.000 0.336 39 W C 1.042 177.720 176.519 0.264 0.000 1.258 39 W CA 0.038 57.382 57.345 -0.001 0.000 0.747 39 W CB -1.308 28.128 29.460 -0.039 0.000 2.338 39 W HN 0.211 nan 8.180 nan 0.000 1.410 40 K N 0.228 120.813 120.400 0.310 0.000 2.314 40 K HA 0.036 4.356 4.320 -0.000 0.000 0.198 40 K C 0.744 177.498 176.600 0.256 0.000 1.045 40 K CA 1.877 58.304 56.287 0.233 0.000 0.988 40 K CB 0.023 32.573 32.500 0.083 0.000 0.783 40 K HN 0.549 nan 8.250 nan 0.000 0.484 41 D N -2.516 118.118 120.400 0.391 0.000 2.779 41 D HA 0.090 4.730 4.640 -0.000 0.000 0.331 41 D C 0.423 177.007 176.300 0.474 0.000 1.331 41 D CA -0.626 53.575 54.000 0.336 0.000 0.866 41 D CB 0.274 41.147 40.800 0.122 0.000 1.409 41 D HN -0.223 nan 8.370 nan 0.000 0.486 42 E N -0.616 119.686 120.200 0.170 0.000 2.110 42 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 42 E C 1.400 178.085 176.600 0.141 0.000 0.988 42 E CA 1.885 58.160 56.400 -0.209 0.000 0.804 42 E CB -0.268 28.970 29.700 -0.769 0.000 0.745 42 E HN 0.528 nan 8.360 nan 0.000 0.458 43 T N 1.436 116.055 114.554 0.108 0.000 2.720 43 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 43 T C 1.290 176.067 174.700 0.129 0.000 1.037 43 T CA 1.521 63.687 62.100 0.110 0.000 1.144 43 T CB -0.301 68.599 68.868 0.054 0.000 0.864 43 T HN 0.097 nan 8.240 nan 0.000 0.444 44 D N 0.534 121.012 120.400 0.131 0.000 2.097 44 D HA -0.026 4.614 4.640 -0.000 0.000 0.195 44 D C 1.791 178.080 176.300 -0.018 0.000 0.989 44 D CA 0.886 54.890 54.000 0.006 0.000 0.827 44 D CB -0.478 40.301 40.800 -0.035 0.000 0.966 44 D HN 0.343 nan 8.370 nan 0.000 0.456 45 F N 1.222 121.259 119.950 0.146 0.000 2.171 45 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 45 F C 2.179 178.087 175.800 0.181 0.000 1.090 45 F CA 0.775 58.909 58.000 0.224 0.000 1.293 45 F CB -0.288 38.894 39.000 0.305 0.000 1.013 45 F HN -0.073 nan 8.300 nan 0.000 0.486 46 N N 0.311 119.232 118.700 0.369 0.000 2.188 46 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 46 N C 1.996 177.610 175.510 0.173 0.000 1.018 46 N CA 1.047 54.252 53.050 0.259 0.000 0.858 46 N CB -0.616 38.014 38.487 0.238 0.000 0.989 46 N HN 0.281 nan 8.380 nan 0.000 0.426 47 L N 0.555 121.841 121.223 0.106 0.000 2.093 47 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 47 L C 2.377 179.274 176.870 0.046 0.000 1.085 47 L CA 0.952 55.825 54.840 0.055 0.000 0.755 47 L CB -0.430 41.624 42.059 -0.009 0.000 0.904 47 L HN 0.103 nan 8.230 nan 0.000 0.435 48 A N 0.176 122.980 122.820 -0.027 0.000 1.902 48 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 48 A C 2.247 179.977 177.584 0.243 0.000 1.181 48 A CA 1.437 53.493 52.037 0.031 0.000 0.623 48 A CB -0.692 18.250 19.000 -0.098 0.000 0.818 48 A HN 0.336 nan 8.150 nan 0.000 0.443 49 L N -0.173 121.189 121.223 0.231 0.000 2.012 49 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 49 L C 3.088 180.142 176.870 0.307 0.000 1.073 49 L CA 1.981 56.965 54.840 0.241 0.000 0.748 49 L CB -0.915 41.283 42.059 0.233 0.000 0.891 49 L HN 0.666 nan 8.230 nan 0.000 0.431 50 T N -3.170 111.577 114.554 0.322 0.000 2.833 50 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 50 T C 2.004 176.946 174.700 0.404 0.000 1.054 50 T CA 1.340 63.682 62.100 0.404 0.000 1.135 50 T CB -0.497 68.508 68.868 0.229 0.000 0.869 50 T HN 0.443 nan 8.240 nan 0.000 0.466 51 S N 0.149 116.036 115.700 0.311 0.000 2.474 51 S HA -0.057 4.413 4.470 -0.000 0.000 0.235 51 S C 2.128 176.884 174.600 0.260 0.000 0.997 51 S CA 0.666 59.060 58.200 0.324 0.000 0.949 51 S CB -1.353 62.118 63.200 0.452 0.000 0.766 51 S HN 0.688 nan 8.310 nan 0.000 0.517 52 C N 0.692 120.096 119.300 0.174 0.000 2.432 52 C HA 0.109 4.569 4.460 -0.000 0.000 0.282 52 C C 1.860 176.870 174.990 0.033 0.000 1.388 52 C CA 0.145 59.155 59.018 -0.013 0.000 1.777 52 C CB -1.853 25.807 27.740 -0.133 0.000 1.882 52 C HN 0.714 nan 8.230 nan 0.000 0.520 53 Y N 0.360 120.822 120.300 0.269 0.000 2.523 53 Y HA -0.029 4.521 4.550 -0.000 0.000 0.279 53 Y C 2.530 178.585 175.900 0.260 0.000 1.139 53 Y CA 0.740 59.014 58.100 0.290 0.000 1.296 53 Y CB -0.986 37.599 38.460 0.208 0.000 1.045 53 Y HN 0.212 nan 8.280 nan 0.000 0.538 54 T N 0.985 115.737 114.554 0.329 0.000 2.788 54 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 54 T C -0.576 174.266 174.700 0.237 0.000 1.044 54 T CA 1.317 63.562 62.100 0.242 0.000 1.139 54 T CB -1.082 67.899 68.868 0.188 0.000 0.867 54 T HN 0.188 nan 8.240 nan 0.000 0.454 55 P HA 0.085 nan 4.420 nan 0.000 0.222 55 P C 1.237 178.761 177.300 0.374 0.000 1.147 55 P CA 0.700 63.948 63.100 0.247 0.000 0.790 55 P CB -0.190 31.611 31.700 0.169 0.000 0.780 56 L N -1.030 120.486 121.223 0.488 0.000 2.376 56 L HA -0.073 4.267 4.340 -0.000 0.000 0.219 56 L C 1.837 178.947 176.870 0.399 0.000 1.133 56 L CA 1.319 56.464 54.840 0.508 0.000 0.816 56 L CB -0.456 41.908 42.059 0.509 0.000 0.933 56 L HN -0.015 nan 8.230 nan 0.000 0.449 57 K N -0.810 119.765 120.400 0.291 0.000 2.354 57 K HA 0.047 4.367 4.320 -0.000 0.000 0.194 57 K C 0.684 177.384 176.600 0.167 0.000 1.038 57 K CA -0.269 56.144 56.287 0.210 0.000 1.052 57 K CB 0.131 32.726 32.500 0.159 0.000 0.861 57 K HN 0.167 nan 8.250 nan 0.000 0.535 58 N N 1.487 120.286 118.700 0.165 0.000 2.411 58 N HA -0.079 4.661 4.740 -0.000 0.000 0.261 58 N C 0.488 176.062 175.510 0.106 0.000 1.248 58 N CA 0.218 53.341 53.050 0.121 0.000 0.885 58 N CB 1.183 39.735 38.487 0.108 0.000 1.062 58 N HN 0.121 nan 8.380 nan 0.000 0.471 59 A N 4.820 127.694 122.820 0.090 0.000 1.855 59 A HA 0.026 4.346 4.320 -0.000 0.000 0.213 59 A C 2.102 179.720 177.584 0.057 0.000 1.195 59 A CA 0.770 52.858 52.037 0.085 0.000 0.610 59 A CB -0.108 18.946 19.000 0.091 0.000 0.837 59 A HN 0.726 nan 8.150 nan 0.000 0.444 60 L N -1.262 119.986 121.223 0.040 0.000 2.590 60 L HA 0.144 4.484 4.340 -0.000 0.000 0.227 60 L C 0.555 177.426 176.870 0.001 0.000 1.099 60 L CA 0.341 55.190 54.840 0.015 0.000 0.872 60 L CB 0.005 42.070 42.059 0.010 0.000 1.088 60 L HN 0.397 nan 8.230 nan 0.000 0.479 61 N N -0.322 118.386 118.700 0.013 0.000 2.234 61 N HA 0.245 4.985 4.740 -0.000 0.000 0.227 61 N C 0.883 176.395 175.510 0.003 0.000 1.151 61 N CA 0.554 53.608 53.050 0.007 0.000 0.865 61 N CB 1.282 39.781 38.487 0.019 0.000 1.066 61 N HN 0.166 nan 8.380 nan 0.000 0.515 62 G N -0.087 108.711 108.800 -0.003 0.000 2.159 62 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.227 62 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.227 62 G C 0.470 175.375 174.900 0.008 0.000 0.986 62 G CA -0.437 44.649 45.100 -0.023 0.000 0.651 62 G HN 0.516 nan 8.290 nan 0.000 0.523 63 G N -0.654 108.184 108.800 0.063 0.000 2.287 63 G HA2 0.267 4.227 3.960 -0.000 0.000 0.235 63 G HA3 0.267 4.227 3.960 -0.000 0.000 0.235 63 G C 0.651 175.665 174.900 0.191 0.000 1.258 63 G CA 0.621 45.813 45.100 0.154 0.000 0.884 63 G HN 0.407 nan 8.290 nan 0.000 0.518 64 Y N 1.912 122.294 120.300 0.137 0.000 2.224 64 Y HA -0.109 4.441 4.550 -0.000 0.000 0.289 64 Y C 1.776 177.605 175.900 -0.117 0.000 1.146 64 Y CA 1.566 59.693 58.100 0.045 0.000 1.182 64 Y CB 0.096 38.660 38.460 0.172 0.000 0.983 64 Y HN 0.629 nan 8.280 nan 0.000 0.524 65 Y N -0.812 119.618 120.300 0.217 0.000 2.507 65 Y HA 0.338 4.888 4.550 -0.000 0.000 0.254 65 Y C 1.310 177.258 175.900 0.081 0.000 1.171 65 Y CA -0.214 57.955 58.100 0.116 0.000 1.238 65 Y CB -0.071 38.480 38.460 0.151 0.000 1.148 65 Y HN -0.077 nan 8.280 nan 0.000 0.525 66 G N -0.694 108.214 108.800 0.182 0.000 2.580 66 G HA2 0.114 4.074 3.960 -0.000 0.000 0.278 66 G HA3 0.114 4.074 3.960 -0.000 0.000 0.278 66 G C 1.116 176.076 174.900 0.101 0.000 1.212 66 G CA 0.180 45.364 45.100 0.139 0.000 0.939 66 G HN 0.137 nan 8.290 nan 0.000 0.513 67 T N -0.564 114.059 114.554 0.115 0.000 2.720 67 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 67 T C 2.455 177.209 174.700 0.090 0.000 1.037 67 T CA 1.563 63.739 62.100 0.127 0.000 1.144 67 T CB -0.206 68.740 68.868 0.132 0.000 0.864 67 T HN 0.348 nan 8.240 nan 0.000 0.444 68 R N 0.253 120.778 120.500 0.042 0.000 2.090 68 R HA 0.089 4.429 4.340 -0.000 0.000 0.228 68 R C 2.741 179.017 176.300 -0.040 0.000 1.110 68 R CA 1.212 57.306 56.100 -0.009 0.000 0.973 68 R CB -1.308 28.973 30.300 -0.031 0.000 0.869 68 R HN 0.538 nan 8.270 nan 0.000 0.440 69 G N 1.428 110.204 108.800 -0.040 0.000 2.421 69 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.216 69 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.216 69 G C 0.987 175.783 174.900 -0.173 0.000 1.171 69 G CA 0.426 45.459 45.100 -0.111 0.000 0.775 69 G HN 0.077 nan 8.290 nan 0.000 0.543 73 R N 1.271 121.768 120.500 -0.006 0.000 2.115 73 R HA 0.025 4.365 4.340 -0.000 0.000 0.230 73 R C 2.005 178.329 176.300 0.039 0.000 1.111 73 R CA 1.949 58.081 56.100 0.054 0.000 0.976 73 R CB -0.065 30.184 30.300 -0.085 0.000 0.870 73 R HN 0.542 nan 8.270 nan 0.000 0.445 74 I N -3.564 117.022 120.570 0.026 0.000 3.783 74 I HA 0.280 4.450 4.170 -0.000 0.000 0.310 74 I C 1.860 178.005 176.117 0.046 0.000 1.274 74 I CA 0.463 61.779 61.300 0.027 0.000 1.294 74 I CB 0.148 38.153 38.000 0.008 0.000 1.051 74 I HN -0.095 nan 8.210 nan 0.000 0.435 75 A N 2.079 124.912 122.820 0.020 0.000 2.014 75 A HA 0.018 4.338 4.320 -0.000 0.000 0.218 75 A C 2.313 179.793 177.584 -0.173 0.000 1.163 75 A CA 0.940 52.985 52.037 0.013 0.000 0.652 75 A CB -0.415 18.466 19.000 -0.198 0.000 0.808 75 A HN 0.498 nan 8.150 nan 0.000 0.449 76 R N -1.005 119.294 120.500 -0.335 0.000 2.334 76 R HA 0.395 4.735 4.340 -0.000 0.000 0.216 76 R C 1.019 177.335 176.300 0.027 0.000 0.905 76 R CA 0.341 56.199 56.100 -0.403 0.000 1.064 76 R CB 0.121 29.837 30.300 -0.974 0.000 1.046 76 R HN 0.485 nan 8.270 nan 0.000 0.508 77 A N 1.537 124.387 122.820 0.050 0.000 3.179 77 A HA 0.099 4.419 4.320 -0.000 0.000 0.213 77 A C 0.221 177.844 177.584 0.064 0.000 1.752 77 A CA -0.196 51.917 52.037 0.127 0.000 0.857 77 A CB 0.172 19.237 19.000 0.108 0.000 1.798 77 A HN 0.231 nan 8.150 nan 0.000 0.606 78 D N -1.232 119.189 120.400 0.036 0.000 2.388 78 D HA 0.093 4.733 4.640 -0.000 0.000 0.221 78 D C 0.662 176.964 176.300 0.003 0.000 1.133 78 D CA 0.188 54.194 54.000 0.009 0.000 0.831 78 D CB 0.031 40.820 40.800 -0.019 0.000 0.962 78 D HN 0.620 nan 8.370 nan 0.000 0.502 79 E N -0.130 120.084 120.200 0.022 0.000 2.060 79 E HA 0.048 4.398 4.350 -0.000 0.000 0.189 79 E C 0.782 177.419 176.600 0.061 0.000 0.974 79 E CA 0.768 57.209 56.400 0.069 0.000 0.808 79 E CB 0.681 30.370 29.700 -0.019 0.000 0.768 79 E HN 0.294 nan 8.360 nan 0.000 0.453 80 V N -1.018 118.896 119.914 -0.001 0.000 2.971 80 V HA 0.417 4.537 4.120 -0.000 0.000 0.309 80 V C -1.497 174.582 176.094 -0.025 0.000 1.130 80 V CA -1.195 61.075 62.300 -0.049 0.000 0.964 80 V CB 2.407 34.123 31.823 -0.179 0.000 1.029 80 V HN -0.149 nan 8.190 nan 0.000 0.427 81 D N 2.892 123.267 120.400 -0.041 0.000 2.198 81 D HA 0.519 5.159 4.640 -0.000 0.000 0.245 81 D C -0.905 175.396 176.300 0.001 0.000 1.079 81 D CA 0.232 54.249 54.000 0.029 0.000 0.854 81 D CB 1.863 42.690 40.800 0.044 0.000 1.148 81 D HN 0.507 nan 8.370 nan 0.000 0.456 82 F N 1.504 121.513 119.950 0.098 0.000 2.379 82 F HA 0.242 4.769 4.527 -0.000 0.000 0.332 82 F C 1.507 177.437 175.800 0.218 0.000 1.096 82 F CA -0.885 57.205 58.000 0.150 0.000 1.105 82 F CB 1.091 40.177 39.000 0.145 0.000 1.189 82 F HN 0.141 nan 8.300 nan 0.000 0.515 83 R N 1.341 122.019 120.500 0.297 0.000 2.637 83 R HA 0.207 4.547 4.340 -0.000 0.000 0.269 83 R C -0.327 175.972 176.300 -0.003 0.000 1.089 83 R CA -0.716 55.473 56.100 0.150 0.000 1.177 83 R CB 0.275 30.632 30.300 0.095 0.000 1.091 83 R HN 0.517 nan 8.270 nan 0.000 0.540 84 N N 0.419 118.906 118.700 -0.354 0.000 3.188 84 N HA 0.004 4.744 4.740 -0.000 0.000 0.279 84 N C -1.014 174.316 175.510 -0.300 0.000 1.213 84 N CA -0.117 52.513 53.050 -0.700 0.000 1.138 84 N CB 0.472 38.281 38.487 -1.131 0.000 1.417 84 N HN 0.718 nan 8.380 nan 0.000 0.526 85 D N 1.230 121.530 120.400 -0.167 0.000 2.995 85 D HA 0.184 4.824 4.640 -0.000 0.000 0.289 85 D C 0.027 176.255 176.300 -0.120 0.000 1.116 85 D CA 0.384 54.300 54.000 -0.139 0.000 0.994 85 D CB 0.235 40.946 40.800 -0.147 0.000 1.209 85 D HN 0.333 nan 8.370 nan 0.000 0.458 86 I N 1.750 122.268 120.570 -0.087 0.000 2.256 86 I HA 0.112 4.282 4.170 -0.000 0.000 0.294 86 I C 1.368 177.449 176.117 -0.060 0.000 1.127 86 I CA -0.137 61.110 61.300 -0.089 0.000 1.247 86 I CB 1.243 39.185 38.000 -0.098 0.000 1.460 86 I HN -0.009 nan 8.210 nan 0.000 0.511 87 S N 3.512 119.181 115.700 -0.051 0.000 2.370 87 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 87 S C 1.574 176.176 174.600 0.004 0.000 1.033 87 S CA 1.776 59.977 58.200 0.002 0.000 1.011 87 S CB -0.019 63.175 63.200 -0.010 0.000 0.852 87 S HN 0.647 nan 8.310 nan 0.000 0.457 88 D N 0.414 120.782 120.400 -0.054 0.000 2.219 88 D HA -0.019 4.621 4.640 -0.000 0.000 0.205 88 D C 1.946 178.158 176.300 -0.147 0.000 0.970 88 D CA 0.748 54.695 54.000 -0.088 0.000 0.851 88 D CB -0.238 40.499 40.800 -0.106 0.000 0.943 88 D HN 0.332 nan 8.370 nan 0.000 0.488 89 V N 0.274 120.074 119.914 -0.190 0.000 2.407 89 V HA -0.207 3.912 4.120 -0.000 0.000 0.245 89 V C 2.107 178.015 176.094 -0.310 0.000 1.041 89 V CA 0.930 63.022 62.300 -0.346 0.000 1.040 89 V CB -0.590 30.904 31.823 -0.548 0.000 0.671 89 V HN 0.134 nan 8.190 nan 0.000 0.455 90 Y N 2.315 122.460 120.300 -0.259 0.000 2.181 90 Y HA -0.300 4.250 4.550 -0.000 0.000 0.288 90 Y C 2.870 178.684 175.900 -0.144 0.000 1.146 90 Y CA 2.301 60.311 58.100 -0.151 0.000 1.164 90 Y CB -0.635 37.787 38.460 -0.063 0.000 0.982 90 Y HN 0.451 nan 8.280 nan 0.000 0.515 91 T N -3.001 111.493 114.554 -0.101 0.000 2.788 91 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 91 T C 1.976 176.536 174.700 -0.232 0.000 1.044 91 T CA 1.448 63.454 62.100 -0.156 0.000 1.139 91 T CB -1.203 67.658 68.868 -0.012 0.000 0.867 91 T HN 0.160 nan 8.240 nan 0.000 0.454 92 V N 2.897 122.678 119.914 -0.222 0.000 2.295 92 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 92 V C 2.841 178.613 176.094 -0.537 0.000 1.049 92 V CA 2.040 64.192 62.300 -0.246 0.000 1.024 92 V CB -0.964 30.778 31.823 -0.135 0.000 0.648 92 V HN 0.678 nan 8.190 nan 0.000 0.447 93 N N 0.061 118.461 118.700 -0.500 0.000 2.205 93 N HA -0.202 4.538 4.740 -0.000 0.000 0.186 93 N C 1.716 176.809 175.510 -0.695 0.000 1.015 93 N CA 0.984 53.730 53.050 -0.507 0.000 0.862 93 N CB 0.074 38.436 38.487 -0.208 0.000 0.986 93 N HN 0.293 nan 8.380 nan 0.000 0.429 94 R N -0.068 120.028 120.500 -0.672 0.000 2.334 94 R HA 0.060 4.400 4.340 -0.000 0.000 0.216 94 R C -0.184 175.901 176.300 -0.358 0.000 0.905 94 R CA -0.255 55.542 56.100 -0.504 0.000 1.064 94 R CB -0.491 29.467 30.300 -0.570 0.000 1.046 94 R HN 0.189 nan 8.270 nan 0.000 0.508 95 F N 0.752 120.480 119.950 -0.369 0.000 3.040 95 F HA -0.239 4.288 4.527 0.000 0.000 0.298 95 F C 0.800 176.253 175.800 -0.579 0.000 0.948 95 F CA 1.226 58.794 58.000 -0.720 0.000 1.022 95 F CB -2.509 35.969 39.000 -0.869 0.000 1.023 95 F HN 0.043 nan 8.300 nan 0.000 0.742 96 T N -3.796 110.680 114.554 -0.130 0.000 3.111 96 T HA 0.180 4.530 4.350 -0.000 0.000 0.284 96 T C 0.510 175.328 174.700 0.196 0.000 0.983 96 T CA 0.011 62.150 62.100 0.066 0.000 0.900 96 T CB 0.048 68.923 68.868 0.012 0.000 1.132 96 T HN 0.386 nan 8.240 nan 0.000 0.531 97 N N 2.530 121.386 118.700 0.259 0.000 2.453 97 N HA 0.231 4.971 4.740 -0.000 0.000 0.253 97 N C -0.077 175.715 175.510 0.470 0.000 1.252 97 N CA -0.116 53.107 53.050 0.288 0.000 0.917 97 N CB 1.269 39.902 38.487 0.243 0.000 1.117 97 N HN 0.466 nan 8.380 nan 0.000 0.442 98 S N -0.488 115.378 115.700 0.276 0.000 2.759 98 S HA 0.274 4.744 4.470 -0.000 0.000 0.310 98 S C 0.714 175.311 174.600 -0.004 0.000 1.123 98 S CA -0.772 57.599 58.200 0.285 0.000 0.959 98 S CB 0.994 64.309 63.200 0.192 0.000 1.172 98 S HN 0.702 nan 8.310 nan 0.000 0.539 99 N N -0.252 118.404 118.700 -0.072 0.000 2.521 99 N HA -0.041 4.699 4.740 -0.000 0.000 0.188 99 N C 1.008 176.434 175.510 -0.140 0.000 1.146 99 N CA 0.959 53.861 53.050 -0.247 0.000 0.893 99 N CB -0.745 37.602 38.487 -0.232 0.000 0.975 99 N HN 0.777 nan 8.380 nan 0.000 0.451 100 T N -4.432 110.082 114.554 -0.065 0.000 3.086 100 T HA 0.071 4.421 4.350 -0.000 0.000 0.250 100 T C 0.562 175.227 174.700 -0.059 0.000 1.074 100 T CA -0.678 61.389 62.100 -0.054 0.000 0.988 100 T CB -0.421 68.434 68.868 -0.021 0.000 0.988 100 T HN 0.115 nan 8.240 nan 0.000 0.530 101 N N 2.044 120.699 118.700 -0.075 0.000 2.365 101 N HA -0.007 4.733 4.740 -0.000 0.000 0.265 101 N C 0.738 176.187 175.510 -0.100 0.000 1.288 101 N CA 0.200 53.196 53.050 -0.089 0.000 0.869 101 N CB 0.805 39.217 38.487 -0.127 0.000 1.071 101 N HN 0.272 nan 8.380 nan 0.000 0.480 102 S N 4.079 119.733 115.700 -0.078 0.000 2.428 102 S HA -0.006 4.464 4.470 -0.000 0.000 0.230 102 S C 1.922 176.480 174.600 -0.070 0.000 1.014 102 S CA 0.416 58.580 58.200 -0.059 0.000 0.957 102 S CB 0.165 63.338 63.200 -0.046 0.000 0.784 102 S HN 0.566 nan 8.310 nan 0.000 0.499 103 L N 1.422 122.578 121.223 -0.112 0.000 2.095 103 L HA -0.072 4.268 4.340 -0.000 0.000 0.204 103 L C 2.979 179.741 176.870 -0.180 0.000 1.080 103 L CA 1.565 56.326 54.840 -0.133 0.000 0.759 103 L CB -1.084 40.877 42.059 -0.164 0.000 0.914 103 L HN 0.466 nan 8.230 nan 0.000 0.439 104 T N -3.262 111.122 114.554 -0.282 0.000 2.904 104 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 104 T C 1.758 176.425 174.700 -0.054 0.000 1.059 104 T CA 1.146 63.035 62.100 -0.352 0.000 1.137 104 T CB -0.229 68.188 68.868 -0.752 0.000 0.879 104 T HN 0.305 nan 8.240 nan 0.000 0.467 105 Q N 1.762 121.518 119.800 -0.074 0.000 2.061 105 Q HA 0.012 4.352 4.340 -0.000 0.000 0.204 105 Q C 1.551 177.623 176.000 0.120 0.000 0.984 105 Q CA 1.432 57.229 55.803 -0.010 0.000 0.846 105 Q CB -0.939 27.807 28.738 0.013 0.000 0.902 105 Q HN 0.684 nan 8.270 nan 0.000 0.421 109 Y N 2.183 122.568 120.300 0.141 0.000 2.373 109 Y HA -0.060 4.490 4.550 -0.000 0.000 0.293 109 Y C 2.445 178.341 175.900 -0.007 0.000 1.129 109 Y CA 1.680 59.833 58.100 0.088 0.000 1.226 109 Y CB -0.546 37.964 38.460 0.084 0.000 1.000 109 Y HN 0.169 nan 8.280 nan 0.000 0.549 110 Q N -0.822 119.004 119.800 0.043 0.000 2.084 110 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 110 Q C 2.096 178.089 176.000 -0.011 0.000 0.978 110 Q CA 1.278 57.078 55.803 -0.005 0.000 0.844 110 Q CB -0.729 27.995 28.738 -0.023 0.000 0.898 110 Q HN 0.435 nan 8.270 nan 0.000 0.426 111 F N -0.327 119.571 119.950 -0.087 0.000 2.126 111 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 111 F C 2.192 177.698 175.800 -0.491 0.000 1.096 111 F CA 0.736 58.561 58.000 -0.291 0.000 1.255 111 F CB -1.235 37.513 39.000 -0.420 0.000 0.997 111 F HN 0.124 nan 8.300 nan 0.000 0.479 112 Y N -0.456 119.779 120.300 -0.108 0.000 2.314 112 Y HA -0.160 4.390 4.550 -0.000 0.000 0.293 112 Y C 2.362 178.185 175.900 -0.128 0.000 1.129 112 Y CA 1.273 59.282 58.100 -0.153 0.000 1.201 112 Y CB -0.929 37.429 38.460 -0.169 0.000 0.999 112 Y HN 0.045 nan 8.280 nan 0.000 0.541 113 N N 0.370 119.070 118.700 0.000 0.000 2.120 113 N HA -0.180 4.560 4.740 -0.000 0.000 0.188 113 N C 1.914 177.292 175.510 -0.220 0.000 1.024 113 N CA 1.500 54.493 53.050 -0.095 0.000 0.852 113 N CB -0.393 38.041 38.487 -0.089 0.000 1.003 113 N HN 0.281 nan 8.380 nan 0.000 0.424 114 A N 0.458 123.057 122.820 -0.369 0.000 1.902 114 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 114 A C 2.338 179.597 177.584 -0.542 0.000 1.181 114 A CA 1.036 52.684 52.037 -0.648 0.000 0.623 114 A CB -0.807 17.221 19.000 -1.620 0.000 0.818 114 A HN 0.359 nan 8.150 nan 0.000 0.443 115 L N -2.026 118.937 121.223 -0.433 0.000 2.046 115 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 115 L C 2.600 179.373 176.870 -0.161 0.000 1.077 115 L CA 1.897 56.579 54.840 -0.264 0.000 0.747 115 L CB -0.737 41.196 42.059 -0.211 0.000 0.896 115 L HN 0.609 nan 8.230 nan 0.000 0.432 116 Y N 1.058 121.218 120.300 -0.233 0.000 2.165 116 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 116 Y C 2.751 178.470 175.900 -0.302 0.000 1.155 116 Y CA 1.513 59.489 58.100 -0.208 0.000 1.164 116 Y CB -0.157 38.186 38.460 -0.196 0.000 0.978 116 Y HN -0.018 nan 8.280 nan 0.000 0.513 117 R N -0.536 119.673 120.500 -0.483 0.000 2.073 117 R HA -0.136 4.203 4.340 -0.000 0.000 0.234 117 R C 2.444 178.577 176.300 -0.278 0.000 1.134 117 R CA 2.181 57.842 56.100 -0.732 0.000 0.952 117 R CB -0.932 28.878 30.300 -0.817 0.000 0.850 117 R HN 0.548 nan 8.270 nan 0.000 0.433 118 T N -0.330 114.094 114.554 -0.217 0.000 2.777 118 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 118 T C 1.636 176.279 174.700 -0.095 0.000 1.040 118 T CA 1.265 63.303 62.100 -0.102 0.000 1.141 118 T CB -0.300 68.508 68.868 -0.099 0.000 0.868 118 T HN 0.091 nan 8.240 nan 0.000 0.444 119 N N 1.631 120.239 118.700 -0.153 0.000 2.166 119 N HA -0.024 4.716 4.740 -0.000 0.000 0.186 119 N C 2.240 177.650 175.510 -0.168 0.000 1.019 119 N CA 1.406 54.371 53.050 -0.142 0.000 0.856 119 N CB -0.699 37.703 38.487 -0.142 0.000 0.993 119 N HN 0.447 nan 8.380 nan 0.000 0.426 120 S N 0.865 116.415 115.700 -0.251 0.000 2.368 120 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 120 S C 1.287 175.781 174.600 -0.176 0.000 1.030 120 S CA 0.396 58.455 58.200 -0.235 0.000 0.999 120 S CB -0.006 63.093 63.200 -0.168 0.000 0.844 120 S HN 0.206 nan 8.310 nan 0.000 0.459 124 K N 1.227 121.522 120.400 -0.176 0.000 2.097 124 K HA -0.058 4.262 4.320 -0.000 0.000 0.206 124 K C 1.971 178.700 176.600 0.216 0.000 1.049 124 K CA 0.973 57.158 56.287 -0.169 0.000 0.933 124 K CB -0.060 31.960 32.500 -0.800 0.000 0.717 124 K HN 0.105 nan 8.250 nan 0.000 0.442 125 L N 1.790 123.180 121.223 0.277 0.000 2.046 125 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 125 L C 2.327 179.256 176.870 0.098 0.000 1.077 125 L CA 1.907 56.838 54.840 0.152 0.000 0.747 125 L CB -0.482 41.591 42.059 0.023 0.000 0.896 125 L HN 0.103 nan 8.230 nan 0.000 0.432 126 E N -0.031 120.204 120.200 0.059 0.000 2.051 126 E HA -0.277 4.073 4.350 -0.000 0.000 0.192 126 E C 2.168 178.800 176.600 0.052 0.000 0.991 126 E CA 1.775 58.198 56.400 0.039 0.000 0.799 126 E CB -0.371 29.336 29.700 0.010 0.000 0.748 126 E HN 0.599 nan 8.360 nan 0.000 0.449 127 E N 0.027 120.256 120.200 0.048 0.000 2.085 127 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 127 E C 1.064 177.714 176.600 0.082 0.000 0.994 127 E CA 1.282 57.710 56.400 0.046 0.000 0.801 127 E CB 0.022 29.733 29.700 0.018 0.000 0.743 127 E HN 0.134 nan 8.360 nan 0.000 0.453 128 K N -0.068 120.426 120.400 0.155 0.000 2.399 128 K HA 0.057 4.377 4.320 -0.000 0.000 0.204 128 K C 1.580 178.281 176.600 0.169 0.000 1.023 128 K CA -0.060 56.333 56.287 0.176 0.000 1.127 128 K CB 0.468 33.178 32.500 0.351 0.000 0.856 128 K HN 0.097 nan 8.250 nan 0.000 0.514 129 K N 0.391 120.890 120.400 0.164 0.000 2.160 129 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 129 K C 1.926 178.590 176.600 0.108 0.000 1.047 129 K CA 1.827 58.222 56.287 0.180 0.000 0.930 129 K CB -0.400 32.161 32.500 0.101 0.000 0.720 129 K HN 0.115 nan 8.250 nan 0.000 0.450 130 E N 2.612 122.832 120.200 0.033 0.000 2.209 130 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 130 E C 1.842 178.394 176.600 -0.079 0.000 0.993 130 E CA 1.578 57.972 56.400 -0.011 0.000 0.819 130 E CB -0.746 28.944 29.700 -0.016 0.000 0.745 130 E HN 0.845 nan 8.360 nan 0.000 0.477 131 Q N -1.847 117.829 119.800 -0.208 0.000 2.403 131 Q HA 0.231 4.571 4.340 -0.000 0.000 0.203 131 Q C -0.457 175.204 176.000 -0.564 0.000 0.932 131 Q CA -0.233 55.323 55.803 -0.413 0.000 0.945 131 Q CB -0.058 28.346 28.738 -0.557 0.000 1.045 131 Q HN 0.419 nan 8.270 nan 0.000 0.511 132 F N 1.629 121.575 119.950 -0.006 0.000 2.522 132 F HA 0.354 4.881 4.527 -0.000 0.000 0.324 132 F C 0.379 176.205 175.800 0.044 0.000 1.077 132 F CA -1.341 56.669 58.000 0.017 0.000 0.944 132 F CB 1.702 40.760 39.000 0.097 0.000 1.175 132 F HN 0.013 nan 8.300 nan 0.000 0.468 133 S N -0.671 115.197 115.700 0.279 0.000 2.573 133 S HA 0.070 4.540 4.470 -0.000 0.000 0.277 133 S C 1.289 175.998 174.600 0.182 0.000 1.346 133 S CA 0.033 58.340 58.200 0.178 0.000 1.034 133 S CB 0.881 64.172 63.200 0.152 0.000 0.879 133 S HN 0.862 nan 8.310 nan 0.000 0.528 134 T N -1.006 113.613 114.554 0.108 0.000 2.759 134 T HA -0.247 4.103 4.350 -0.000 0.000 0.269 134 T C 1.438 176.174 174.700 0.061 0.000 1.042 134 T CA 1.597 63.741 62.100 0.073 0.000 1.140 134 T CB -0.825 68.070 68.868 0.046 0.000 0.864 134 T HN 0.863 nan 8.240 nan 0.000 0.455 135 D N 0.045 120.491 120.400 0.077 0.000 2.224 135 D HA -0.129 4.511 4.640 -0.000 0.000 0.205 135 D C 1.938 178.278 176.300 0.066 0.000 0.965 135 D CA 0.499 54.534 54.000 0.058 0.000 0.852 135 D CB -0.473 40.362 40.800 0.058 0.000 0.947 135 D HN 0.438 nan 8.370 nan 0.000 0.494 136 F N 1.566 121.511 119.950 -0.010 0.000 2.146 136 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 136 F C 2.595 178.316 175.800 -0.132 0.000 1.096 136 F CA 1.399 59.363 58.000 -0.061 0.000 1.275 136 F CB -0.285 38.687 39.000 -0.048 0.000 1.008 136 F HN -0.102 nan 8.300 nan 0.000 0.480 137 Q N -0.069 119.657 119.800 -0.123 0.000 2.061 137 Q HA -0.239 4.101 4.340 -0.000 0.000 0.204 137 Q C 1.946 177.811 176.000 -0.225 0.000 0.984 137 Q CA 1.704 57.383 55.803 -0.207 0.000 0.846 137 Q CB -0.404 28.311 28.738 -0.039 0.000 0.902 137 Q HN 0.396 nan 8.270 nan 0.000 0.421 138 N N -0.016 118.601 118.700 -0.139 0.000 2.120 138 N HA -0.088 4.652 4.740 -0.000 0.000 0.188 138 N C 1.829 177.246 175.510 -0.155 0.000 1.024 138 N CA 1.176 54.159 53.050 -0.112 0.000 0.852 138 N CB -0.282 38.171 38.487 -0.056 0.000 1.003 138 N HN 0.059 nan 8.380 nan 0.000 0.424 139 S N 0.234 115.804 115.700 -0.216 0.000 2.368 139 S HA -0.047 4.423 4.470 -0.000 0.000 0.225 139 S C 2.221 176.656 174.600 -0.274 0.000 1.030 139 S CA 0.744 58.811 58.200 -0.222 0.000 0.999 139 S CB -0.210 62.857 63.200 -0.222 0.000 0.844 139 S HN 0.083 nan 8.310 nan 0.000 0.459 140 V N 1.868 121.504 119.914 -0.464 0.000 2.295 140 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 140 V C 2.259 178.253 176.094 -0.165 0.000 1.049 140 V CA 1.636 63.721 62.300 -0.358 0.000 1.024 140 V CB -0.540 30.968 31.823 -0.526 0.000 0.648 140 V HN 0.409 nan 8.190 nan 0.000 0.447 141 K N 0.201 120.504 120.400 -0.161 0.000 2.097 141 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 141 K C 2.246 178.813 176.600 -0.055 0.000 1.049 141 K CA 1.454 57.690 56.287 -0.084 0.000 0.933 141 K CB -0.650 31.802 32.500 -0.079 0.000 0.717 141 K HN 0.561 nan 8.250 nan 0.000 0.442 142 G N 1.190 109.949 108.800 -0.068 0.000 2.421 142 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.216 142 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.216 142 G C 1.381 176.279 174.900 -0.004 0.000 1.171 142 G CA 0.874 45.948 45.100 -0.043 0.000 0.775 142 G HN 0.393 nan 8.290 nan 0.000 0.543 143 E N -0.711 119.484 120.200 -0.009 0.000 2.046 143 E HA -0.110 4.240 4.350 -0.000 0.000 0.190 143 E C 2.490 179.150 176.600 0.100 0.000 0.982 143 E CA 0.951 57.383 56.400 0.054 0.000 0.800 143 E CB -0.294 29.441 29.700 0.058 0.000 0.756 143 E HN 0.317 nan 8.360 nan 0.000 0.449 144 C N 0.510 119.838 119.300 0.047 0.000 2.393 144 C HA -0.162 4.298 4.460 -0.000 0.000 0.276 144 C C 2.603 177.608 174.990 0.025 0.000 1.215 144 C CA 0.901 59.940 59.018 0.035 0.000 1.743 144 C CB -0.989 26.764 27.740 0.021 0.000 2.044 144 C HN 0.496 nan 8.230 nan 0.000 0.464 145 L N -0.596 120.639 121.223 0.020 0.000 2.201 145 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 145 L C 2.305 179.180 176.870 0.009 0.000 1.105 145 L CA 1.253 56.093 54.840 0.001 0.000 0.775 145 L CB -0.709 41.343 42.059 -0.011 0.000 0.913 145 L HN 0.371 nan 8.230 nan 0.000 0.440 146 F N 1.066 120.964 119.950 -0.086 0.000 2.102 146 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 146 F C 2.207 177.960 175.800 -0.078 0.000 1.105 146 F CA 1.601 59.531 58.000 -0.117 0.000 1.239 146 F CB -0.125 38.772 39.000 -0.171 0.000 0.991 146 F HN -0.120 nan 8.300 nan 0.000 0.474 147 I N 0.139 120.699 120.570 -0.018 0.000 2.202 147 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 147 I C 2.687 178.817 176.117 0.022 0.000 1.091 147 I CA 1.478 62.736 61.300 -0.070 0.000 1.368 147 I CB -0.571 37.403 38.000 -0.045 0.000 1.058 147 I HN 0.083 nan 8.210 nan 0.000 0.410 148 R N 1.000 121.499 120.500 -0.003 0.000 2.081 148 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 148 R C 2.321 178.592 176.300 -0.047 0.000 1.131 148 R CA 1.645 57.741 56.100 -0.006 0.000 0.960 148 R CB -0.498 29.775 30.300 -0.045 0.000 0.856 148 R HN 0.434 nan 8.270 nan 0.000 0.436 149 G N -0.187 108.541 108.800 -0.120 0.000 2.408 149 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.217 149 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.217 149 G C 1.224 176.005 174.900 -0.198 0.000 1.150 149 G CA 0.412 45.416 45.100 -0.161 0.000 0.776 149 G HN 0.370 nan 8.290 nan 0.000 0.542 150 F N 0.392 120.056 119.950 -0.477 0.000 2.113 150 F HA -0.004 4.523 4.527 -0.000 0.000 0.297 150 F C 2.490 178.101 175.800 -0.315 0.000 1.103 150 F CA 1.204 58.907 58.000 -0.495 0.000 1.248 150 F CB -0.154 38.357 39.000 -0.814 0.000 0.999 150 F HN 0.160 nan 8.300 nan 0.000 0.475 151 Y N 0.350 120.539 120.300 -0.184 0.000 2.181 151 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 151 Y C 2.350 177.935 175.900 -0.526 0.000 1.146 151 Y CA 1.711 59.601 58.100 -0.351 0.000 1.164 151 Y CB -0.789 37.550 38.460 -0.202 0.000 0.982 151 Y HN 0.053 nan 8.280 nan 0.000 0.515 152 L N -1.713 119.402 121.223 -0.179 0.000 2.046 152 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 152 L C 2.296 179.089 176.870 -0.128 0.000 1.077 152 L CA 1.281 56.007 54.840 -0.189 0.000 0.747 152 L CB -0.693 41.314 42.059 -0.087 0.000 0.896 152 L HN 0.209 nan 8.230 nan 0.000 0.432 153 F N 1.000 120.779 119.950 -0.285 0.000 2.065 153 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 153 F C 2.697 178.332 175.800 -0.276 0.000 1.112 153 F CA 1.728 59.565 58.000 -0.272 0.000 1.212 153 F CB -0.358 38.282 39.000 -0.600 0.000 0.975 153 F HN 0.079 nan 8.300 nan 0.000 0.476 154 Q N 0.215 119.514 119.800 -0.836 0.000 2.119 154 Q HA -0.155 4.185 4.340 -0.000 0.000 0.201 154 Q C 2.321 177.769 176.000 -0.919 0.000 0.972 154 Q CA 1.468 56.627 55.803 -1.075 0.000 0.847 154 Q CB -1.160 26.779 28.738 -1.331 0.000 0.903 154 Q HN 0.536 nan 8.270 nan 0.000 0.433 155 L N 0.765 121.370 121.223 -1.031 0.000 1.989 155 L HA -0.110 4.229 4.340 -0.000 0.000 0.211 155 L C 2.075 178.850 176.870 -0.159 0.000 1.071 155 L CA 2.421 56.856 54.840 -0.675 0.000 0.749 155 L CB -0.844 40.829 42.059 -0.645 0.000 0.890 155 L HN 0.125 nan 8.230 nan 0.000 0.431 156 A N -1.179 121.501 122.820 -0.233 0.000 2.067 156 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 156 A C 2.385 179.865 177.584 -0.174 0.000 1.156 156 A CA 1.249 53.110 52.037 -0.294 0.000 0.683 156 A CB -0.557 18.013 19.000 -0.717 0.000 0.808 156 A HN 0.512 nan 8.150 nan 0.000 0.455 157 K N -0.340 120.020 120.400 -0.067 0.000 2.147 157 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 157 K C 1.492 178.216 176.600 0.206 0.000 1.049 157 K CA 1.456 57.776 56.287 0.054 0.000 0.936 157 K CB 0.020 32.196 32.500 -0.540 0.000 0.722 157 K HN 0.391 nan 8.250 nan 0.000 0.446 158 E N -0.906 119.381 120.200 0.145 0.000 2.216 158 E HA -0.025 4.325 4.350 -0.000 0.000 0.192 158 E C 1.193 177.797 176.600 0.008 0.000 0.973 158 E CA 0.768 57.248 56.400 0.133 0.000 0.851 158 E CB 0.233 30.058 29.700 0.208 0.000 0.804 158 E HN 0.288 nan 8.360 nan 0.000 0.477 159 F N 0.078 120.231 119.950 0.338 0.000 2.706 159 F HA 0.266 4.793 4.527 -0.000 0.000 0.313 159 F C 1.508 177.286 175.800 -0.037 0.000 1.096 159 F CA -0.101 58.044 58.000 0.242 0.000 1.219 159 F CB 0.597 39.774 39.000 0.295 0.000 1.051 159 F HN -0.137 nan 8.300 nan 0.000 0.568 160 K N 0.053 120.382 120.400 -0.118 0.000 11.112 160 K HA -0.257 4.063 4.320 -0.000 0.000 0.520 160 K C -0.898 175.507 176.600 -0.325 0.000 0.409 160 K CA 2.230 58.189 56.287 -0.547 0.000 1.888 160 K CB -1.236 30.621 32.500 -1.071 0.000 0.791 160 K HN 0.134 nan 8.250 nan 0.000 1.246 161 D N 0.449 120.734 120.400 -0.192 0.000 2.278 161 D HA 0.671 5.311 4.640 -0.000 0.000 0.245 161 D C -0.923 175.378 176.300 0.001 0.000 1.052 161 D CA 0.426 54.357 54.000 -0.116 0.000 0.834 161 D CB 1.806 42.542 40.800 -0.106 0.000 1.194 161 D HN 0.584 nan 8.370 nan 0.000 0.481 162 A N 2.413 125.241 122.820 0.014 0.000 2.601 162 A HA 0.648 4.968 4.320 -0.000 0.000 0.291 162 A C -2.953 174.677 177.584 0.078 0.000 1.075 162 A CA -1.347 50.751 52.037 0.102 0.000 0.671 162 A CB 1.269 20.377 19.000 0.179 0.000 1.277 162 A HN 0.254 nan 8.150 nan 0.000 0.417 163 P HA 0.339 nan 4.420 nan 0.000 0.268 163 P C -0.861 176.513 177.300 0.124 0.000 1.205 163 P CA 0.075 63.219 63.100 0.073 0.000 0.771 163 P CB 0.424 32.125 31.700 0.002 0.000 0.858 164 L N 4.574 125.838 121.223 0.068 0.000 2.324 164 L HA 0.341 4.681 4.340 -0.000 0.000 0.274 164 L C -0.264 176.640 176.870 0.056 0.000 1.012 164 L CA -0.171 54.697 54.840 0.047 0.000 0.859 164 L CB 0.190 42.249 42.059 0.001 0.000 1.224 164 L HN 0.200 nan 8.230 nan 0.000 0.429 165 R N 6.197 126.753 120.500 0.093 0.000 2.215 165 R HA 0.374 4.714 4.340 -0.000 0.000 0.337 165 R C -0.011 176.307 176.300 0.031 0.000 1.010 165 R CA -0.327 55.819 56.100 0.077 0.000 0.871 165 R CB 0.981 31.363 30.300 0.137 0.000 1.134 165 R HN 0.723 nan 8.270 nan 0.000 0.477 166 L N 1.455 122.685 121.223 0.011 0.000 2.808 166 L HA 0.124 4.464 4.340 -0.000 0.000 0.246 166 L C 0.483 177.341 176.870 -0.021 0.000 1.153 166 L CA 0.107 54.938 54.840 -0.014 0.000 0.956 166 L CB 0.651 42.700 42.059 -0.017 0.000 1.270 166 L HN 0.574 nan 8.230 nan 0.000 0.528 167 T N -2.520 112.029 114.554 -0.008 0.000 2.907 167 T HA 0.780 5.130 4.350 -0.000 0.000 0.292 167 T C -0.495 174.205 174.700 -0.000 0.000 1.043 167 T CA -0.680 61.408 62.100 -0.019 0.000 1.003 167 T CB 2.822 71.680 68.868 -0.015 0.000 1.084 167 T HN 0.014 nan 8.240 nan 0.000 0.483 168 A N 2.158 124.954 122.820 -0.041 0.000 2.303 168 A HA 0.735 5.054 4.320 -0.000 0.000 0.320 168 A C 0.452 178.067 177.584 0.053 0.000 1.192 168 A CA -0.760 51.266 52.037 -0.018 0.000 0.821 168 A CB 0.728 19.489 19.000 -0.399 0.000 1.188 168 A HN 0.868 nan 8.150 nan 0.000 0.492 169 S N 1.017 116.824 115.700 0.178 0.000 2.640 169 S HA 0.414 4.884 4.470 -0.000 0.000 0.262 169 S C 2.104 176.824 174.600 0.200 0.000 1.232 169 S CA 0.239 58.520 58.200 0.135 0.000 0.988 169 S CB 0.446 63.709 63.200 0.104 0.000 1.034 169 S HN 1.071 nan 8.310 nan 0.000 0.569 170 Q N -0.209 119.671 119.800 0.134 0.000 2.096 170 Q HA 0.086 4.426 4.340 -0.000 0.000 0.204 170 Q C 1.174 177.309 176.000 0.225 0.000 0.982 170 Q CA 1.780 57.672 55.803 0.149 0.000 0.850 170 Q CB -1.382 27.409 28.738 0.087 0.000 0.901 170 Q HN 0.959 nan 8.270 nan 0.000 0.422 171 S N 0.817 116.609 115.700 0.153 0.000 2.578 171 S HA 0.651 5.121 4.470 -0.000 0.000 0.301 171 S C -2.706 171.877 174.600 -0.028 0.000 1.091 171 S CA -2.101 56.129 58.200 0.050 0.000 1.032 171 S CB 1.088 64.288 63.200 -0.001 0.000 1.064 171 S HN 0.170 nan 8.310 nan 0.000 0.508 172 P HA 0.135 nan 4.420 nan 0.000 0.263 172 P C -0.250 176.988 177.300 -0.103 0.000 1.195 172 P CA 0.022 62.897 63.100 -0.375 0.000 0.762 172 P CB 0.667 32.011 31.700 -0.593 0.000 0.799 173 S N 2.368 118.073 115.700 0.009 0.000 2.528 173 S HA 0.187 4.657 4.470 -0.000 0.000 0.277 173 S C 0.981 175.597 174.600 0.028 0.000 1.297 173 S CA -0.026 58.202 58.200 0.046 0.000 1.052 173 S CB -0.192 63.062 63.200 0.090 0.000 0.917 173 S HN 0.509 nan 8.310 nan 0.000 0.492 174 T N 2.801 117.378 114.554 0.038 0.000 3.145 174 T HA 0.266 4.616 4.350 -0.000 0.000 0.255 174 T C 0.073 174.794 174.700 0.034 0.000 1.039 174 T CA -0.474 61.630 62.100 0.007 0.000 0.928 174 T CB -0.601 68.252 68.868 -0.025 0.000 1.029 174 T HN 0.524 nan 8.240 nan 0.000 0.554 175 F N 3.617 123.547 119.950 -0.033 0.000 2.471 175 F HA 0.403 4.930 4.527 -0.000 0.000 0.353 175 F C -2.109 173.673 175.800 -0.029 0.000 1.113 175 F CA -2.301 55.683 58.000 -0.026 0.000 1.262 175 F CB 0.528 39.517 39.000 -0.017 0.000 1.146 175 F HN -0.022 nan 8.300 nan 0.000 0.578 176 P HA 0.162 nan 4.420 nan 0.000 0.265 176 P C -1.393 175.882 177.300 -0.042 0.000 1.187 176 P CA 0.130 63.059 63.100 -0.285 0.000 0.766 176 P CB 0.628 32.075 31.700 -0.423 0.000 0.820 177 L N 2.082 123.291 121.223 -0.024 0.000 2.639 177 L HA 0.578 4.918 4.340 -0.000 0.000 0.264 177 L C -0.715 176.155 176.870 0.000 0.000 0.948 177 L CA -0.736 54.119 54.840 0.025 0.000 0.912 177 L CB 1.209 43.292 42.059 0.040 0.000 1.294 177 L HN 0.449 nan 8.230 nan 0.000 0.412 178 A N 4.321 127.144 122.820 0.006 0.000 2.425 178 A HA 0.413 4.733 4.320 -0.000 0.000 0.242 178 A C 0.131 177.716 177.584 0.002 0.000 1.077 178 A CA -0.129 51.907 52.037 -0.002 0.000 0.781 178 A CB 0.125 19.124 19.000 -0.002 0.000 1.020 178 A HN 0.718 nan 8.150 nan 0.000 0.494 179 K N 0.933 121.332 120.400 -0.002 0.000 2.319 179 K HA 0.296 4.616 4.320 -0.000 0.000 0.265 179 K C -0.048 176.545 176.600 -0.011 0.000 1.000 179 K CA 0.122 56.409 56.287 0.001 0.000 0.943 179 K CB 0.491 32.989 32.500 -0.003 0.000 0.950 179 K HN 0.616 nan 8.250 nan 0.000 0.485 180 S N 0.725 116.414 115.700 -0.018 0.000 2.608 180 S HA 0.182 4.652 4.470 -0.000 0.000 0.291 180 S C -0.241 174.314 174.600 -0.074 0.000 1.146 180 S CA -0.920 57.256 58.200 -0.039 0.000 1.043 180 S CB 1.466 64.644 63.200 -0.037 0.000 1.037 180 S HN 0.675 nan 8.310 nan 0.000 0.520 181 S N 1.334 116.982 115.700 -0.086 0.000 2.584 181 S HA 0.097 4.567 4.470 -0.000 0.000 0.270 181 S C 1.132 175.608 174.600 -0.207 0.000 1.346 181 S CA -0.371 57.750 58.200 -0.131 0.000 1.018 181 S CB 0.446 63.584 63.200 -0.104 0.000 0.899 181 S HN 0.820 nan 8.310 nan 0.000 0.542 182 Q N 1.734 121.345 119.800 -0.315 0.000 2.096 182 Q HA -0.245 4.095 4.340 -0.000 0.000 0.208 182 Q C 2.258 177.974 176.000 -0.473 0.000 0.993 182 Q CA 2.013 57.477 55.803 -0.565 0.000 0.862 182 Q CB -0.821 27.494 28.738 -0.705 0.000 0.915 182 Q HN 0.984 nan 8.270 nan 0.000 0.416 183 A N 0.740 123.421 122.820 -0.231 0.000 1.902 183 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 183 A C 1.668 179.249 177.584 -0.005 0.000 1.181 183 A CA 1.892 53.902 52.037 -0.046 0.000 0.623 183 A CB -0.601 18.393 19.000 -0.010 0.000 0.818 183 A HN 0.474 nan 8.150 nan 0.000 0.443 184 D N -0.169 120.200 120.400 -0.050 0.000 2.144 184 D HA -0.064 4.576 4.640 -0.000 0.000 0.200 184 D C 1.847 178.135 176.300 -0.020 0.000 0.978 184 D CA 0.925 54.911 54.000 -0.024 0.000 0.833 184 D CB -0.285 40.495 40.800 -0.033 0.000 0.961 184 D HN 0.530 nan 8.370 nan 0.000 0.470 185 I N -0.172 120.353 120.570 -0.076 0.000 2.202 185 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 185 I C 2.147 178.312 176.117 0.080 0.000 1.091 185 I CA 0.736 61.998 61.300 -0.063 0.000 1.368 185 I CB -0.192 37.703 38.000 -0.176 0.000 1.058 185 I HN 0.082 nan 8.210 nan 0.000 0.410 186 W N 1.067 122.333 121.300 -0.057 0.000 2.374 186 W HA -0.100 4.560 4.660 -0.000 0.000 0.288 186 W C 2.774 179.257 176.519 -0.059 0.000 1.218 186 W CA 1.009 58.326 57.345 -0.048 0.000 1.245 186 W CB -1.227 28.227 29.460 -0.010 0.000 1.126 186 W HN 0.156 nan 8.180 nan 0.000 0.545 187 A N 0.017 122.937 122.820 0.167 0.000 1.883 187 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 187 A C 1.977 179.586 177.584 0.041 0.000 1.186 187 A CA 2.242 54.329 52.037 0.082 0.000 0.624 187 A CB -0.905 18.130 19.000 0.059 0.000 0.822 187 A HN 0.261 nan 8.150 nan 0.000 0.444 188 Q N -0.179 119.640 119.800 0.032 0.000 2.084 188 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 188 Q C 2.080 178.072 176.000 -0.013 0.000 0.978 188 Q CA 2.269 58.074 55.803 0.004 0.000 0.844 188 Q CB -0.656 28.078 28.738 -0.008 0.000 0.898 188 Q HN 0.566 nan 8.270 nan 0.000 0.426 189 A N 0.411 123.233 122.820 0.003 0.000 1.902 189 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 189 A C 1.992 179.511 177.584 -0.109 0.000 1.181 189 A CA 1.817 53.826 52.037 -0.047 0.000 0.623 189 A CB -0.473 18.528 19.000 0.002 0.000 0.818 189 A HN 0.405 nan 8.150 nan 0.000 0.443 190 K N -0.613 119.724 120.400 -0.106 0.000 2.057 190 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 190 K C 2.162 178.712 176.600 -0.084 0.000 1.049 190 K CA 1.465 57.658 56.287 -0.157 0.000 0.931 190 K CB -0.152 32.259 32.500 -0.147 0.000 0.714 190 K HN 0.720 nan 8.250 nan 0.000 0.440 191 E N 1.219 121.395 120.200 -0.040 0.000 2.051 191 E HA -0.236 4.114 4.350 -0.000 0.000 0.192 191 E C 1.282 177.861 176.600 -0.034 0.000 0.991 191 E CA 1.633 58.022 56.400 -0.020 0.000 0.799 191 E CB 0.089 29.784 29.700 -0.008 0.000 0.748 191 E HN 0.181 nan 8.360 nan 0.000 0.449 192 D N 0.581 120.952 120.400 -0.048 0.000 2.104 192 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 192 D C 2.127 178.391 176.300 -0.061 0.000 0.994 192 D CA 1.039 55.008 54.000 -0.053 0.000 0.830 192 D CB -0.291 40.470 40.800 -0.065 0.000 0.959 192 D HN 0.261 nan 8.370 nan 0.000 0.452 193 L N 0.363 121.530 121.223 -0.094 0.000 2.156 193 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 193 L C 2.332 179.147 176.870 -0.091 0.000 1.095 193 L CA 0.913 55.693 54.840 -0.101 0.000 0.770 193 L CB -0.149 41.811 42.059 -0.166 0.000 0.914 193 L HN -0.043 nan 8.230 nan 0.000 0.439 194 K N -0.462 119.900 120.400 -0.065 0.000 2.032 194 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 194 K C 2.087 178.667 176.600 -0.033 0.000 1.048 194 K CA 1.990 58.265 56.287 -0.020 0.000 0.927 194 K CB -0.364 32.153 32.500 0.029 0.000 0.712 194 K HN 0.261 nan 8.250 nan 0.000 0.441 195 T N 1.033 115.570 114.554 -0.029 0.000 2.777 195 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 195 T C 1.991 176.663 174.700 -0.046 0.000 1.040 195 T CA 1.295 63.379 62.100 -0.027 0.000 1.141 195 T CB -0.300 68.556 68.868 -0.020 0.000 0.868 195 T HN 0.336 nan 8.240 nan 0.000 0.444 196 A N 1.789 124.580 122.820 -0.048 0.000 1.873 196 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 196 A C 2.688 180.202 177.584 -0.116 0.000 1.193 196 A CA 2.145 54.154 52.037 -0.046 0.000 0.629 196 A CB -1.312 17.704 19.000 0.028 0.000 0.826 196 A HN 0.522 nan 8.150 nan 0.000 0.447 197 A N 0.164 122.853 122.820 -0.217 0.000 1.948 197 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 197 A C 2.493 179.916 177.584 -0.268 0.000 1.177 197 A CA 2.594 54.349 52.037 -0.469 0.000 0.636 197 A CB -1.031 17.325 19.000 -1.074 0.000 0.815 197 A HN 1.175 nan 8.150 nan 0.000 0.449 198 S N -0.900 114.726 115.700 -0.124 0.000 2.453 198 S HA 0.068 4.538 4.470 -0.000 0.000 0.231 198 S C 1.567 176.157 174.600 -0.018 0.000 1.005 198 S CA 1.286 59.475 58.200 -0.017 0.000 0.949 198 S CB -0.330 62.878 63.200 0.013 0.000 0.774 198 S HN 0.457 nan 8.310 nan 0.000 0.510 199 L N -0.090 121.106 121.223 -0.046 0.000 2.575 199 L HA 0.446 4.786 4.340 -0.000 0.000 0.228 199 L C 0.530 177.373 176.870 -0.046 0.000 1.075 199 L CA -0.070 54.746 54.840 -0.039 0.000 0.867 199 L CB 0.022 42.053 42.059 -0.046 0.000 1.097 199 L HN 0.221 nan 8.230 nan 0.000 0.485 200 L N 1.244 122.430 121.223 -0.062 0.000 2.439 200 L HA 0.268 4.608 4.340 -0.000 0.000 0.261 200 L C -1.954 174.895 176.870 -0.034 0.000 1.153 200 L CA -1.682 53.118 54.840 -0.066 0.000 0.808 200 L CB 0.406 42.399 42.059 -0.110 0.000 1.126 200 L HN -0.162 nan 8.230 nan 0.000 0.460 201 P HA 0.125 nan 4.420 nan 0.000 0.278 201 P C 0.623 177.925 177.300 0.004 0.000 1.258 201 P CA -0.404 62.688 63.100 -0.013 0.000 0.811 201 P CB 1.471 33.162 31.700 -0.016 0.000 1.063 202 I N -0.024 120.541 120.570 -0.008 0.000 2.546 202 I HA -0.067 4.103 4.170 -0.000 0.000 0.255 202 I C 0.794 176.912 176.117 0.002 0.000 1.163 202 I CA 1.286 62.579 61.300 -0.012 0.000 1.457 202 I CB 0.117 38.040 38.000 -0.130 0.000 1.092 202 I HN 0.481 nan 8.210 nan 0.000 0.434 203 T N -1.782 112.765 114.554 -0.012 0.000 2.916 203 T HA 0.498 4.848 4.350 -0.000 0.000 0.292 203 T C -0.556 174.144 174.700 -0.000 0.000 1.055 203 T CA -0.816 61.282 62.100 -0.003 0.000 1.009 203 T CB 2.216 71.072 68.868 -0.019 0.000 1.118 203 T HN 0.063 nan 8.240 nan 0.000 0.497 204 N N -0.184 118.520 118.700 0.006 0.000 2.823 204 N HA 0.336 5.076 4.740 -0.000 0.000 0.251 204 N C -1.469 174.042 175.510 0.002 0.000 1.392 204 N CA -0.743 52.307 53.050 -0.001 0.000 0.864 204 N CB 2.380 40.858 38.487 -0.015 0.000 1.481 204 N HN 0.709 nan 8.380 nan 0.000 0.508 205 K N 0.738 121.137 120.400 -0.002 0.000 2.380 205 K HA 0.165 4.485 4.320 -0.000 0.000 0.267 205 K C 0.504 177.092 176.600 -0.021 0.000 0.990 205 K CA -0.054 56.228 56.287 -0.008 0.000 0.946 205 K CB 0.768 33.265 32.500 -0.006 0.000 0.937 205 K HN 0.451 nan 8.250 nan 0.000 0.491 206 I N 1.478 122.029 120.570 -0.032 0.000 2.845 206 I HA -0.151 4.019 4.170 -0.000 0.000 0.296 206 I C 1.144 177.197 176.117 -0.105 0.000 1.216 206 I CA 1.636 62.901 61.300 -0.058 0.000 1.438 206 I CB 0.055 38.020 38.000 -0.058 0.000 1.342 206 I HN 0.982 nan 8.210 nan 0.000 0.577 207 G N 5.531 114.233 108.800 -0.164 0.000 2.205 207 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.261 207 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.261 207 G C 0.175 174.983 174.900 -0.154 0.000 0.980 207 G CA 0.147 45.080 45.100 -0.278 0.000 0.632 207 G HN 0.606 nan 8.290 nan 0.000 0.533 208 K N 1.501 121.881 120.400 -0.033 0.000 2.207 208 K HA 0.530 4.850 4.320 -0.000 0.000 0.255 208 K C -2.519 174.063 176.600 -0.029 0.000 0.941 208 K CA -1.998 54.289 56.287 0.000 0.000 0.825 208 K CB 2.616 35.113 32.500 -0.006 0.000 1.119 208 K HN 0.047 nan 8.250 nan 0.000 0.430 209 P HA 0.030 nan 4.420 nan 0.000 0.278 209 P C -0.578 176.525 177.300 -0.328 0.000 1.238 209 P CA -0.314 62.437 63.100 -0.583 0.000 0.794 209 P CB 0.985 31.828 31.700 -1.428 0.000 0.955 210 T N -1.665 112.739 114.554 -0.251 0.000 2.936 210 T HA 0.185 4.535 4.350 -0.000 0.000 0.282 210 T C 1.582 176.224 174.700 -0.097 0.000 1.003 210 T CA -0.585 61.463 62.100 -0.087 0.000 1.005 210 T CB 0.914 69.823 68.868 0.070 0.000 1.097 210 T HN 0.518 nan 8.240 nan 0.000 0.532 211 Q N 0.605 120.409 119.800 0.007 0.000 2.135 211 Q HA -0.068 4.272 4.340 -0.000 0.000 0.204 211 Q C 2.145 178.215 176.000 0.118 0.000 0.981 211 Q CA 1.922 57.721 55.803 -0.007 0.000 0.856 211 Q CB -1.202 27.607 28.738 0.119 0.000 0.902 211 Q HN 0.879 nan 8.270 nan 0.000 0.425 212 G N 1.088 110.102 108.800 0.356 0.000 2.422 212 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 212 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 212 G C 1.606 176.607 174.900 0.168 0.000 1.146 212 G CA 1.059 46.380 45.100 0.368 0.000 0.769 212 G HN 0.544 nan 8.290 nan 0.000 0.547 213 A N 1.231 124.089 122.820 0.062 0.000 1.877 213 A HA 0.246 4.566 4.320 -0.000 0.000 0.216 213 A C 2.836 180.461 177.584 0.069 0.000 1.186 213 A CA 2.339 54.356 52.037 -0.032 0.000 0.620 213 A CB -0.854 17.937 19.000 -0.348 0.000 0.822 213 A HN 0.785 nan 8.150 nan 0.000 0.443 214 A N -1.285 121.529 122.820 -0.010 0.000 1.877 214 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 214 A C 2.088 179.665 177.584 -0.012 0.000 1.186 214 A CA 1.649 53.733 52.037 0.078 0.000 0.620 214 A CB -0.867 18.084 19.000 -0.082 0.000 0.822 214 A HN 0.558 nan 8.150 nan 0.000 0.443 215 Y N -0.023 120.304 120.300 0.045 0.000 2.181 215 Y HA -0.109 4.441 4.550 -0.000 0.000 0.288 215 Y C 2.933 178.815 175.900 -0.029 0.000 1.146 215 Y CA 0.710 58.818 58.100 0.013 0.000 1.164 215 Y CB -0.826 37.648 38.460 0.024 0.000 0.982 215 Y HN 0.329 nan 8.280 nan 0.000 0.515 216 A N -0.137 122.756 122.820 0.122 0.000 1.898 216 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 216 A C 2.472 180.025 177.584 -0.051 0.000 1.181 216 A CA 1.715 53.767 52.037 0.025 0.000 0.620 216 A CB -1.208 17.796 19.000 0.007 0.000 0.819 216 A HN 0.380 nan 8.150 nan 0.000 0.442 217 A N -0.447 122.349 122.820 -0.041 0.000 1.902 217 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 217 A C 2.130 179.473 177.584 -0.401 0.000 1.181 217 A CA 1.729 53.646 52.037 -0.200 0.000 0.623 217 A CB -0.628 18.322 19.000 -0.082 0.000 0.818 217 A HN 0.686 nan 8.150 nan 0.000 0.443 218 L N 0.250 121.304 121.223 -0.282 0.000 2.017 218 L HA -0.038 4.302 4.340 -0.000 0.000 0.208 218 L C 2.400 178.985 176.870 -0.476 0.000 1.073 218 L CA 2.432 57.027 54.840 -0.409 0.000 0.745 218 L CB -1.170 40.759 42.059 -0.217 0.000 0.894 218 L HN 0.298 nan 8.230 nan 0.000 0.432 219 G N -0.856 107.842 108.800 -0.170 0.000 2.442 219 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.219 219 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.219 219 G C 1.747 176.570 174.900 -0.128 0.000 1.141 219 G CA 0.985 46.071 45.100 -0.023 0.000 0.763 219 G HN 0.466 nan 8.290 nan 0.000 0.554 220 K N 0.041 120.262 120.400 -0.297 0.000 2.097 220 K HA 0.059 4.379 4.320 -0.000 0.000 0.205 220 K C 2.477 178.740 176.600 -0.562 0.000 1.050 220 K CA 0.740 56.801 56.287 -0.376 0.000 0.938 220 K CB -0.217 31.943 32.500 -0.566 0.000 0.718 220 K HN 0.381 nan 8.250 nan 0.000 0.442 221 I N 0.378 120.429 120.570 -0.864 0.000 2.179 221 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 221 I C 1.895 177.741 176.117 -0.450 0.000 1.088 221 I CA 1.226 62.002 61.300 -0.873 0.000 1.357 221 I CB -0.490 36.965 38.000 -0.909 0.000 1.051 221 I HN 0.155 nan 8.210 nan 0.000 0.409 222 Y N 0.691 120.823 120.300 -0.279 0.000 2.165 222 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 222 Y C 2.649 178.392 175.900 -0.261 0.000 1.155 222 Y CA 1.029 58.997 58.100 -0.221 0.000 1.164 222 Y CB -1.375 36.988 38.460 -0.162 0.000 0.978 222 Y HN -0.074 nan 8.280 nan 0.000 0.513 223 V N -1.216 118.702 119.914 0.007 0.000 2.287 223 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 223 V C 1.945 178.016 176.094 -0.038 0.000 1.053 223 V CA 1.863 64.178 62.300 0.024 0.000 1.027 223 V CB -0.902 31.067 31.823 0.242 0.000 0.646 223 V HN 0.331 nan 8.190 nan 0.000 0.447 224 Y N 0.616 120.805 120.300 -0.183 0.000 2.403 224 Y HA -0.115 4.435 4.550 -0.000 0.000 0.291 224 Y C 2.375 178.241 175.900 -0.057 0.000 1.143 224 Y CA 1.096 59.124 58.100 -0.119 0.000 1.257 224 Y CB -0.255 38.064 38.460 -0.235 0.000 0.984 224 Y HN 0.422 nan 8.280 nan 0.000 0.550 225 E N -0.337 119.857 120.200 -0.010 0.000 2.474 225 E HA 0.003 4.353 4.350 -0.000 0.000 0.195 225 E C -0.020 176.444 176.600 -0.227 0.000 1.039 225 E CA 0.251 56.655 56.400 0.007 0.000 0.881 225 E CB 0.097 29.842 29.700 0.074 0.000 0.970 225 E HN 0.412 nan 8.360 nan 0.000 0.486 226 E N 0.843 120.701 120.200 -0.570 0.000 2.637 226 E HA -0.201 4.149 4.350 -0.000 0.000 0.265 226 E C -0.098 175.723 176.600 -1.298 0.000 1.073 226 E CA 0.117 55.751 56.400 -1.278 0.000 0.778 226 E CB -1.345 28.049 29.700 -0.509 0.000 1.362 226 E HN 0.104 nan 8.360 nan 0.000 0.413 227 N N 0.164 118.384 118.700 -0.800 0.000 3.034 227 N HA 0.086 4.826 4.740 -0.000 0.000 0.265 227 N C 0.188 175.453 175.510 -0.408 0.000 1.166 227 N CA -0.104 52.663 53.050 -0.473 0.000 1.081 227 N CB -0.107 38.240 38.487 -0.234 0.000 1.378 227 N HN 0.262 nan 8.380 nan 0.000 0.520 228 W N 0.948 122.206 121.300 -0.069 0.000 2.418 228 W HA -0.074 4.586 4.660 -0.000 0.000 0.292 228 W C 2.179 178.598 176.519 -0.167 0.000 1.213 228 W CA -0.080 57.206 57.345 -0.099 0.000 1.283 228 W CB 0.066 29.479 29.460 -0.078 0.000 1.119 228 W HN 0.414 nan 8.180 nan 0.000 0.542 229 Q N 1.409 121.229 119.800 0.033 0.000 2.061 229 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 229 Q C 1.801 177.695 176.000 -0.175 0.000 0.984 229 Q CA 2.059 57.827 55.803 -0.059 0.000 0.846 229 Q CB -0.401 28.305 28.738 -0.053 0.000 0.902 229 Q HN 0.330 nan 8.270 nan 0.000 0.421 230 E N -0.509 119.482 120.200 -0.348 0.000 2.152 230 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 230 E C 1.900 178.232 176.600 -0.447 0.000 0.983 230 E CA 0.659 56.692 56.400 -0.612 0.000 0.818 230 E CB -0.193 28.725 29.700 -1.303 0.000 0.758 230 E HN 0.483 nan 8.360 nan 0.000 0.467 231 A N 1.653 124.334 122.820 -0.231 0.000 1.892 231 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 231 A C 2.195 179.753 177.584 -0.044 0.000 1.188 231 A CA 1.290 53.350 52.037 0.039 0.000 0.631 231 A CB -0.684 18.386 19.000 0.116 0.000 0.822 231 A HN 0.141 nan 8.150 nan 0.000 0.447 232 I N 0.004 120.497 120.570 -0.129 0.000 2.226 232 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 232 I C 2.152 178.212 176.117 -0.094 0.000 1.100 232 I CA 1.261 62.443 61.300 -0.198 0.000 1.374 232 I CB -0.525 37.286 38.000 -0.315 0.000 1.057 232 I HN 0.312 nan 8.210 nan 0.000 0.413 233 N N 0.720 119.368 118.700 -0.088 0.000 2.069 233 N HA -0.163 4.577 4.740 -0.000 0.000 0.191 233 N C 1.855 177.331 175.510 -0.057 0.000 1.031 233 N CA 2.009 55.023 53.050 -0.060 0.000 0.852 233 N CB -0.611 37.832 38.487 -0.073 0.000 1.018 233 N HN 0.442 nan 8.380 nan 0.000 0.423 234 V N -2.074 117.826 119.914 -0.023 0.000 2.878 234 V HA 0.149 4.269 4.120 -0.000 0.000 0.250 234 V C 1.959 178.002 176.094 -0.085 0.000 1.075 234 V CA 0.770 63.048 62.300 -0.037 0.000 1.096 234 V CB -0.488 31.445 31.823 0.183 0.000 0.724 234 V HN 0.080 nan 8.190 nan 0.000 0.467 235 L N -0.033 121.168 121.223 -0.037 0.000 2.202 235 L HA 0.131 4.471 4.340 -0.000 0.000 0.205 235 L C 2.666 179.520 176.870 -0.027 0.000 1.083 235 L CA 1.367 56.182 54.840 -0.041 0.000 0.790 235 L CB -0.417 41.614 42.059 -0.046 0.000 0.942 235 L HN 0.375 nan 8.230 nan 0.000 0.452 236 E N 1.211 121.411 120.200 0.001 0.000 2.085 236 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 236 E C -0.720 175.944 176.600 0.107 0.000 0.994 236 E CA 1.643 58.102 56.400 0.099 0.000 0.801 236 E CB -0.997 28.797 29.700 0.158 0.000 0.743 236 E HN 0.218 nan 8.360 nan 0.000 0.453 237 P HA -0.098 nan 4.420 nan 0.000 0.222 237 P C 0.841 178.200 177.300 0.099 0.000 1.147 237 P CA 1.016 64.167 63.100 0.085 0.000 0.790 237 P CB -0.043 31.668 31.700 0.019 0.000 0.780 238 L N -1.164 120.010 121.223 -0.083 0.000 2.456 238 L HA -0.062 4.278 4.340 -0.000 0.000 0.224 238 L C 1.889 178.894 176.870 0.225 0.000 1.148 238 L CA 1.642 56.349 54.840 -0.222 0.000 0.825 238 L CB -1.358 40.622 42.059 -0.132 0.000 0.937 238 L HN 0.152 nan 8.230 nan 0.000 0.450 239 T N -4.060 110.679 114.554 0.309 0.000 3.107 239 T HA 0.156 4.506 4.350 -0.000 0.000 0.249 239 T C 0.624 175.506 174.700 0.303 0.000 1.096 239 T CA -0.120 62.232 62.100 0.421 0.000 1.012 239 T CB 0.228 69.363 68.868 0.446 0.000 0.977 239 T HN 0.301 nan 8.240 nan 0.000 0.527 240 Q N 0.704 120.672 119.800 0.280 0.000 2.484 240 Q HA 0.431 4.771 4.340 -0.000 0.000 0.285 240 Q C -0.906 175.225 176.000 0.219 0.000 1.097 240 Q CA -1.286 54.647 55.803 0.217 0.000 0.802 240 Q CB 1.207 30.054 28.738 0.182 0.000 1.444 240 Q HN 0.109 nan 8.270 nan 0.000 0.429 241 N N 2.640 121.409 118.700 0.114 0.000 2.294 241 N HA -0.027 4.713 4.740 -0.000 0.000 0.248 241 N C -1.829 173.690 175.510 0.014 0.000 1.242 241 N CA -0.203 52.871 53.050 0.039 0.000 0.848 241 N CB 0.207 38.702 38.487 0.014 0.000 1.084 241 N HN 0.426 nan 8.380 nan 0.000 0.457 242 P HA 0.064 nan 4.420 nan 0.000 0.262 242 P C -0.491 176.621 177.300 -0.312 0.000 1.304 242 P CA 0.153 63.118 63.100 -0.224 0.000 0.859 242 P CB 0.133 31.669 31.700 -0.275 0.000 1.310 243 Y N 0.929 121.182 120.300 -0.079 0.000 2.330 243 Y HA 0.231 4.781 4.550 -0.000 0.000 0.341 243 Y C 2.090 177.849 175.900 -0.236 0.000 1.278 243 Y CA 0.629 58.602 58.100 -0.213 0.000 1.453 243 Y CB 0.369 38.725 38.460 -0.173 0.000 1.342 243 Y HN -0.125 nan 8.280 nan 0.000 0.590 244 T N -3.378 111.031 114.554 -0.242 0.000 3.170 244 T HA 0.235 4.585 4.350 -0.000 0.000 0.288 244 T C -0.654 173.915 174.700 -0.219 0.000 0.992 244 T CA -0.388 61.600 62.100 -0.186 0.000 0.909 244 T CB -0.784 67.994 68.868 -0.151 0.000 1.133 244 T HN 0.281 nan 8.240 nan 0.000 0.530 245 Y N 3.845 124.041 120.300 -0.174 0.000 2.610 245 Y HA 0.424 4.974 4.550 -0.000 0.000 0.332 245 Y C 0.840 176.332 175.900 -0.681 0.000 1.201 245 Y CA -0.687 57.115 58.100 -0.496 0.000 1.465 245 Y CB 0.442 38.391 38.460 -0.852 0.000 1.283 245 Y HN 0.372 nan 8.280 nan 0.000 0.563 246 K N 1.896 122.173 120.400 -0.206 0.000 2.551 246 K HA 0.606 4.926 4.320 -0.000 0.000 0.269 246 K C -1.759 174.986 176.600 0.242 0.000 0.949 246 K CA -0.967 55.336 56.287 0.026 0.000 0.849 246 K CB 1.469 34.006 32.500 0.061 0.000 1.411 246 K HN 0.491 nan 8.250 nan 0.000 0.432 247 L N 2.527 123.959 121.223 0.348 0.000 2.410 247 L HA 0.149 4.489 4.340 -0.000 0.000 0.273 247 L C 0.628 177.589 176.870 0.151 0.000 1.152 247 L CA -0.979 54.028 54.840 0.277 0.000 0.855 247 L CB 0.891 43.100 42.059 0.249 0.000 1.129 247 L HN 0.513 nan 8.230 nan 0.000 0.463 248 V N 0.428 120.412 119.914 0.118 0.000 2.843 248 V HA 0.041 4.161 4.120 -0.000 0.000 0.305 248 V C 1.167 177.208 176.094 -0.087 0.000 1.065 248 V CA -0.255 62.047 62.300 0.005 0.000 1.116 248 V CB 1.017 32.855 31.823 0.026 0.000 0.968 248 V HN 0.936 nan 8.190 nan 0.000 0.487 249 E N 1.179 121.237 120.200 -0.236 0.000 2.106 249 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 249 E C 0.397 176.836 176.600 -0.268 0.000 0.984 249 E CA 1.221 57.483 56.400 -0.230 0.000 0.806 249 E CB 0.231 29.770 29.700 -0.268 0.000 0.750 249 E HN 0.960 nan 8.360 nan 0.000 0.458 250 D N -0.467 119.626 120.400 -0.511 0.000 2.412 250 D HA -0.009 4.631 4.640 -0.000 0.000 0.224 250 D C 0.490 176.765 176.300 -0.041 0.000 1.093 250 D CA -0.397 53.380 54.000 -0.372 0.000 0.850 250 D CB 0.327 40.631 40.800 -0.827 0.000 1.046 250 D HN -0.021 nan 8.370 nan 0.000 0.507 251 F N 4.686 124.728 119.950 0.154 0.000 2.147 251 F HA -0.244 4.283 4.527 -0.000 0.000 0.301 251 F C 1.742 177.694 175.800 0.255 0.000 1.084 251 F CA 1.617 59.754 58.000 0.227 0.000 1.268 251 F CB -0.130 39.072 39.000 0.336 0.000 1.009 251 F HN 0.463 nan 8.300 nan 0.000 0.486 252 N N -0.740 118.206 118.700 0.409 0.000 2.364 252 N HA -0.218 4.522 4.740 -0.000 0.000 0.183 252 N C 1.473 177.167 175.510 0.306 0.000 1.022 252 N CA 1.071 54.350 53.050 0.381 0.000 0.883 252 N CB -0.359 38.415 38.487 0.479 0.000 0.965 252 N HN 0.353 nan 8.380 nan 0.000 0.438 253 W N 1.686 122.954 121.300 -0.054 0.000 2.468 253 W HA 0.047 4.707 4.660 0.000 0.000 0.262 253 W C 1.679 178.059 176.519 -0.232 0.000 1.241 253 W CA 0.132 57.415 57.345 -0.104 0.000 1.232 253 W CB -0.851 28.492 29.460 -0.195 0.000 1.124 253 W HN 0.120 nan 8.180 nan 0.000 0.597 254 N N -0.539 117.934 118.700 -0.379 0.000 2.520 254 N HA -0.095 4.645 4.740 -0.000 0.000 0.185 254 N C 0.143 174.995 175.510 -1.096 0.000 1.068 254 N CA 0.956 53.459 53.050 -0.911 0.000 0.911 254 N CB -0.356 37.220 38.487 -1.518 0.000 0.961 254 N HN 0.128 nan 8.380 nan 0.000 0.446 255 F N -0.159 119.738 119.950 -0.088 0.000 2.815 255 F HA 0.227 4.754 4.527 -0.000 0.000 0.335 255 F C 0.151 175.944 175.800 -0.012 0.000 1.179 255 F CA -1.223 56.631 58.000 -0.243 0.000 1.204 255 F CB 0.068 38.782 39.000 -0.478 0.000 1.050 255 F HN -0.183 nan 8.300 nan 0.000 0.510 256 D N -1.813 118.670 120.400 0.139 0.000 2.553 256 D HA 0.223 4.863 4.640 -0.000 0.000 0.249 256 D C 0.519 176.868 176.300 0.082 0.000 1.062 256 D CA -0.503 53.574 54.000 0.130 0.000 1.085 256 D CB 0.896 41.772 40.800 0.127 0.000 1.350 256 D HN -0.088 nan 8.370 nan 0.000 0.575 257 D N -1.543 118.871 120.400 0.024 0.000 2.201 257 D HA -0.098 4.542 4.640 -0.000 0.000 0.209 257 D C 1.793 178.021 176.300 -0.120 0.000 0.961 257 D CA 2.124 56.118 54.000 -0.009 0.000 0.861 257 D CB -0.035 40.761 40.800 -0.006 0.000 0.997 257 D HN 0.484 nan 8.370 nan 0.000 0.486 258 T N -2.942 111.461 114.554 -0.250 0.000 2.995 258 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 258 T C 0.788 175.026 174.700 -0.769 0.000 1.091 258 T CA 0.930 62.729 62.100 -0.501 0.000 1.128 258 T CB -0.496 68.001 68.868 -0.618 0.000 0.891 258 T HN 0.239 nan 8.240 nan 0.000 0.492 259 H N 0.920 119.815 119.070 -0.291 0.000 2.472 259 H HA 0.443 4.999 4.556 -0.000 0.000 0.287 259 H C 0.005 175.257 175.328 -0.127 0.000 1.112 259 H CA -0.652 55.208 56.048 -0.314 0.000 1.021 259 H CB 0.022 29.433 29.762 -0.584 0.000 1.635 259 H HN 0.481 nan 8.280 nan 0.000 0.559 260 E N 1.317 121.489 120.200 -0.047 0.000 2.436 260 E HA -0.073 4.277 4.350 -0.000 0.000 0.262 260 E C 0.434 177.033 176.600 -0.002 0.000 1.063 260 E CA -0.109 56.286 56.400 -0.009 0.000 0.944 260 E CB 0.284 29.973 29.700 -0.017 0.000 0.950 260 E HN 0.324 nan 8.360 nan 0.000 0.444 261 N N 1.423 120.131 118.700 0.012 0.000 2.725 261 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 261 N C -0.820 174.728 175.510 0.063 0.000 1.103 261 N CA 0.968 54.034 53.050 0.028 0.000 0.707 261 N CB -1.409 37.081 38.487 0.005 0.000 1.043 261 N HN 0.604 nan 8.380 nan 0.000 0.553 262 N N -0.932 117.824 118.700 0.094 0.000 2.294 262 N HA 0.402 5.142 4.740 -0.000 0.000 0.248 262 N C 1.315 176.918 175.510 0.155 0.000 1.300 262 N CA 0.291 53.429 53.050 0.147 0.000 0.925 262 N CB -0.117 38.506 38.487 0.227 0.000 1.188 262 N HN 0.085 nan 8.380 nan 0.000 0.512 263 A N -1.304 121.619 122.820 0.172 0.000 2.121 263 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 263 A C 1.822 179.521 177.584 0.191 0.000 1.154 263 A CA 1.188 53.316 52.037 0.152 0.000 0.679 263 A CB -0.904 18.167 19.000 0.119 0.000 0.795 263 A HN 0.866 nan 8.150 nan 0.000 0.458 264 E N -0.286 120.032 120.200 0.197 0.000 2.442 264 E HA 0.061 4.411 4.350 -0.000 0.000 0.195 264 E C 0.423 177.143 176.600 0.200 0.000 1.030 264 E CA 0.024 56.558 56.400 0.223 0.000 0.869 264 E CB 0.084 29.906 29.700 0.204 0.000 0.857 264 E HN 0.416 nan 8.360 nan 0.000 0.505 265 S N 0.107 115.913 115.700 0.177 0.000 2.531 265 S HA 0.142 4.612 4.470 -0.000 0.000 0.279 265 S C 0.925 175.624 174.600 0.166 0.000 1.305 265 S CA -0.281 58.002 58.200 0.139 0.000 1.058 265 S CB 0.529 63.794 63.200 0.108 0.000 0.899 265 S HN 0.272 nan 8.310 nan 0.000 0.493 266 I N 3.019 123.645 120.570 0.094 0.000 3.194 266 I HA 0.350 4.520 4.170 -0.000 0.000 0.271 266 I C -0.288 175.949 176.117 0.200 0.000 1.150 266 I CA 0.192 61.534 61.300 0.070 0.000 1.440 266 I CB 0.338 38.259 38.000 -0.133 0.000 1.276 266 I HN 0.568 nan 8.210 nan 0.000 0.457 267 F N 1.433 121.374 119.950 -0.014 0.000 2.588 267 F HA 0.492 5.019 4.527 -0.000 0.000 0.318 267 F C -0.953 174.807 175.800 -0.067 0.000 1.155 267 F CA -0.693 57.267 58.000 -0.066 0.000 0.967 267 F CB 1.412 40.362 39.000 -0.082 0.000 1.236 267 F HN -0.158 nan 8.300 nan 0.000 0.455 268 E N 5.230 125.001 120.200 -0.714 0.000 2.288 268 E HA 0.640 4.989 4.350 -0.000 0.000 0.268 268 E C -1.573 174.538 176.600 -0.815 0.000 0.885 268 E CA -0.983 55.063 56.400 -0.590 0.000 0.767 268 E CB 2.777 32.317 29.700 -0.266 0.000 1.220 268 E HN 0.585 nan 8.360 nan 0.000 0.427 269 L N 2.878 123.753 121.223 -0.580 0.000 2.322 269 L HA 0.379 4.719 4.340 -0.000 0.000 0.281 269 L C -1.025 175.704 176.870 -0.234 0.000 1.014 269 L CA -0.905 53.658 54.840 -0.461 0.000 0.815 269 L CB 1.031 42.838 42.059 -0.421 0.000 1.247 269 L HN 0.306 nan 8.230 nan 0.000 0.421 270 L N 4.955 126.060 121.223 -0.197 0.000 2.315 270 L HA 0.219 4.559 4.340 -0.000 0.000 0.278 270 L C 1.172 177.979 176.870 -0.105 0.000 1.088 270 L CA 0.134 54.900 54.840 -0.123 0.000 0.899 270 L CB 0.581 42.565 42.059 -0.125 0.000 1.277 270 L HN 0.548 nan 8.230 nan 0.000 0.431 271 I N 1.903 122.433 120.570 -0.067 0.000 2.361 271 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 271 I C 2.240 178.284 176.117 -0.121 0.000 1.133 271 I CA 1.051 62.332 61.300 -0.030 0.000 1.413 271 I CB -0.626 37.409 38.000 0.058 0.000 1.073 271 I HN 0.726 nan 8.210 nan 0.000 0.424 272 E N 0.657 120.659 120.200 -0.330 0.000 2.435 272 E HA -0.119 4.230 4.350 -0.000 0.000 0.195 272 E C -0.312 176.109 176.600 -0.298 0.000 1.029 272 E CA 0.406 56.473 56.400 -0.555 0.000 0.865 272 E CB -0.301 28.541 29.700 -1.430 0.000 0.833 272 E HN 0.323 nan 8.360 nan 0.000 0.510 273 D N 1.282 121.573 120.400 -0.182 0.000 2.479 273 D HA 0.447 5.087 4.640 -0.000 0.000 0.218 273 D C 0.051 176.334 176.300 -0.028 0.000 1.131 273 D CA 0.055 53.996 54.000 -0.098 0.000 0.916 273 D CB 1.125 41.873 40.800 -0.087 0.000 1.022 273 D HN 0.270 nan 8.370 nan 0.000 0.515 292 N N 3.723 122.518 118.700 0.160 0.000 2.949 292 N HA 0.353 5.093 4.740 -0.000 0.000 0.243 292 N C -0.450 175.161 175.510 0.169 0.000 1.113 292 N CA 0.587 53.724 53.050 0.145 0.000 0.980 292 N CB 1.353 39.902 38.487 0.103 0.000 1.256 292 N HN 0.784 nan 8.380 nan 0.000 0.508 293 T N -2.529 112.140 114.554 0.192 0.000 2.927 293 T HA 0.343 4.693 4.350 -0.000 0.000 0.286 293 T C 1.283 176.110 174.700 0.210 0.000 1.040 293 T CA -0.810 61.418 62.100 0.213 0.000 1.010 293 T CB 2.593 71.617 68.868 0.259 0.000 1.177 293 T HN 0.269 nan 8.240 nan 0.000 0.546 294 R N 0.338 120.981 120.500 0.238 0.000 2.075 294 R HA 0.032 4.372 4.340 -0.000 0.000 0.232 294 R C -0.938 175.579 176.300 0.361 0.000 1.126 294 R CA 1.243 57.527 56.100 0.307 0.000 0.963 294 R CB -1.394 29.089 30.300 0.305 0.000 0.858 294 R HN 0.485 nan 8.270 nan 0.000 0.435 295 P HA -0.114 nan 4.420 nan 0.000 0.219 295 P C 0.497 177.966 177.300 0.282 0.000 1.150 295 P CA 1.265 64.576 63.100 0.352 0.000 0.814 295 P CB -0.037 31.835 31.700 0.287 0.000 0.787 296 K N 0.196 120.703 120.400 0.178 0.000 2.209 296 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 296 K C 1.811 178.473 176.600 0.104 0.000 1.048 296 K CA 0.994 57.319 56.287 0.064 0.000 0.940 296 K CB -0.088 32.419 32.500 0.012 0.000 0.729 296 K HN 0.029 nan 8.250 nan 0.000 0.451 297 E N -0.330 119.959 120.200 0.148 0.000 2.077 297 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 297 E C 1.432 177.964 176.600 -0.113 0.000 0.989 297 E CA 1.425 57.815 56.400 -0.016 0.000 0.800 297 E CB -0.109 29.344 29.700 -0.412 0.000 0.746 297 E HN 0.506 nan 8.360 nan 0.000 0.452 298 Y N -0.024 120.463 120.300 0.313 0.000 2.458 298 Y HA 0.346 4.896 4.550 -0.000 0.000 0.254 298 Y C 1.047 177.250 175.900 0.505 0.000 1.120 298 Y CA -0.111 58.208 58.100 0.365 0.000 1.282 298 Y CB 0.193 38.844 38.460 0.318 0.000 1.109 298 Y HN -0.132 nan 8.280 nan 0.000 0.526 299 A N 1.234 124.349 122.820 0.491 0.000 2.407 299 A HA 0.587 4.907 4.320 -0.000 0.000 0.248 299 A C 0.626 178.406 177.584 0.326 0.000 1.082 299 A CA -0.105 52.168 52.037 0.394 0.000 0.785 299 A CB -0.139 18.876 19.000 0.025 0.000 1.020 299 A HN 0.323 nan 8.150 nan 0.000 0.489 300 A N 0.964 123.850 122.820 0.109 0.000 2.425 300 A HA 0.484 4.804 4.320 -0.000 0.000 0.242 300 A C 1.614 179.129 177.584 -0.114 0.000 1.077 300 A CA 0.316 52.211 52.037 -0.237 0.000 0.781 300 A CB -0.332 18.189 19.000 -0.798 0.000 1.020 300 A HN 2.090 nan 8.150 nan 0.000 0.494 301 A N 1.086 123.846 122.820 -0.100 0.000 1.948 301 A HA -0.182 4.138 4.320 -0.000 0.000 0.220 301 A C 1.661 179.117 177.584 -0.214 0.000 1.177 301 A CA 2.301 54.251 52.037 -0.144 0.000 0.636 301 A CB -0.650 18.159 19.000 -0.318 0.000 0.815 301 A HN 0.891 nan 8.150 nan 0.000 0.449 302 E N -0.739 119.291 120.200 -0.283 0.000 2.267 302 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 302 E C 1.475 177.881 176.600 -0.323 0.000 0.998 302 E CA 1.390 57.592 56.400 -0.331 0.000 0.830 302 E CB -0.213 29.170 29.700 -0.528 0.000 0.751 302 E HN 0.742 nan 8.360 nan 0.000 0.491 303 V N -4.536 115.166 119.914 -0.352 0.000 3.176 303 V HA 0.587 4.707 4.120 -0.000 0.000 0.332 303 V C 1.036 176.888 176.094 -0.404 0.000 1.414 303 V CA 0.184 62.231 62.300 -0.423 0.000 1.133 303 V CB 0.122 31.519 31.823 -0.709 0.000 1.088 303 V HN 0.205 nan 8.190 nan 0.000 0.473 304 G N -0.661 107.945 108.800 -0.324 0.000 2.157 304 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.239 304 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.239 304 G C 0.564 175.175 174.900 -0.481 0.000 0.982 304 G CA 0.070 44.963 45.100 -0.346 0.000 0.650 304 G HN 1.424 nan 8.290 nan 0.000 0.527 305 G N -1.606 106.972 108.800 -0.371 0.000 2.537 305 G HA2 0.484 4.444 3.960 -0.000 0.000 0.297 305 G HA3 0.484 4.444 3.960 -0.000 0.000 0.297 305 G C 0.456 175.207 174.900 -0.248 0.000 1.310 305 G CA -0.482 44.392 45.100 -0.377 0.000 1.027 305 G HN 0.341 nan 8.290 nan 0.000 0.505 306 W N -0.772 120.615 121.300 0.144 0.000 3.220 306 W HA 0.200 4.860 4.660 -0.000 0.000 0.328 306 W C 0.339 176.676 176.519 -0.303 0.000 1.205 306 W CA -0.575 56.735 57.345 -0.059 0.000 1.773 306 W CB -0.274 29.103 29.460 -0.137 0.000 1.086 306 W HN 0.655 nan 8.180 nan 0.000 0.622 307 Y N -0.328 120.188 120.300 0.360 0.000 2.973 307 Y HA -0.347 4.203 4.550 -0.000 0.000 0.210 307 Y C 0.937 177.021 175.900 0.306 0.000 1.191 307 Y CA -0.050 58.323 58.100 0.456 0.000 0.991 307 Y CB -2.265 36.515 38.460 0.534 0.000 1.231 307 Y HN 0.148 nan 8.280 nan 0.000 0.504 308 E N 0.631 120.899 120.200 0.114 0.000 2.285 308 E HA 0.349 4.699 4.350 -0.000 0.000 0.194 308 E C 0.998 177.598 176.600 -0.001 0.000 0.997 308 E CA 1.066 57.485 56.400 0.033 0.000 0.845 308 E CB 0.260 29.965 29.700 0.009 0.000 0.782 308 E HN 0.737 nan 8.360 nan 0.000 0.491 309 A N 0.656 123.453 122.820 -0.039 0.000 2.594 309 A HA 0.622 4.942 4.320 -0.000 0.000 0.295 309 A C -1.280 176.245 177.584 -0.099 0.000 1.071 309 A CA -0.810 51.058 52.037 -0.282 0.000 0.685 309 A CB 1.171 19.615 19.000 -0.926 0.000 1.285 309 A HN 0.039 nan 8.150 nan 0.000 0.405 310 N N 0.641 119.234 118.700 -0.178 0.000 2.229 310 N HA 0.679 5.419 4.740 -0.000 0.000 0.298 310 N C -3.163 172.296 175.510 -0.085 0.000 1.114 310 N CA -1.419 51.511 53.050 -0.200 0.000 0.776 310 N CB 2.255 40.523 38.487 -0.364 0.000 1.501 310 N HN 0.335 nan 8.380 nan 0.000 0.474 311 P HA -0.004 nan 4.420 nan 0.000 0.265 311 P C -0.154 177.147 177.300 0.002 0.000 1.187 311 P CA -0.055 63.075 63.100 0.049 0.000 0.766 311 P CB 0.153 31.858 31.700 0.009 0.000 0.820 312 T N -0.382 114.152 114.554 -0.033 0.000 2.860 312 T HA 0.056 4.406 4.350 -0.000 0.000 0.299 312 T C 1.264 175.865 174.700 -0.165 0.000 1.045 312 T CA -0.239 61.832 62.100 -0.048 0.000 1.071 312 T CB 0.620 69.460 68.868 -0.047 0.000 0.985 312 T HN 0.243 nan 8.240 nan 0.000 0.537 313 Q N 0.488 120.236 119.800 -0.086 0.000 2.152 313 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 313 Q C 2.402 178.221 176.000 -0.302 0.000 0.985 313 Q CA 2.228 57.921 55.803 -0.185 0.000 0.863 313 Q CB -0.526 28.201 28.738 -0.018 0.000 0.904 313 Q HN 0.923 nan 8.270 nan 0.000 0.422 314 Q N -0.843 118.836 119.800 -0.201 0.000 2.084 314 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 314 Q C 0.456 176.277 176.000 -0.297 0.000 0.978 314 Q CA 0.878 56.560 55.803 -0.201 0.000 0.844 314 Q CB -0.112 28.550 28.738 -0.126 0.000 0.898 314 Q HN 0.437 nan 8.270 nan 0.000 0.426 318 I N 0.956 121.324 120.570 -0.335 0.000 2.179 318 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 318 I C 2.115 178.069 176.117 -0.272 0.000 1.088 318 I CA 1.155 62.302 61.300 -0.254 0.000 1.357 318 I CB -0.172 37.580 38.000 -0.413 0.000 1.051 318 I HN -0.094 nan 8.210 nan 0.000 0.409 319 F N -0.072 119.592 119.950 -0.477 0.000 2.161 319 F HA -0.230 4.297 4.527 -0.000 0.000 0.300 319 F C 1.936 177.665 175.800 -0.118 0.000 1.089 319 F CA 1.389 59.127 58.000 -0.437 0.000 1.282 319 F CB -0.598 37.964 39.000 -0.732 0.000 1.010 319 F HN 0.176 nan 8.300 nan 0.000 0.485 320 W N 0.264 121.548 121.300 -0.025 0.000 3.003 320 W HA 0.121 4.781 4.660 -0.000 0.000 0.257 320 W C 2.231 178.806 176.519 0.092 0.000 1.308 320 W CA -0.108 57.287 57.345 0.082 0.000 1.529 320 W CB -1.168 28.295 29.460 0.006 0.000 1.115 320 W HN 0.060 nan 8.180 nan 0.000 0.659 321 K N 1.123 121.681 120.400 0.263 0.000 2.032 321 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 321 K C 0.533 177.194 176.600 0.102 0.000 1.048 321 K CA 1.416 57.797 56.287 0.156 0.000 0.927 321 K CB -0.065 32.494 32.500 0.098 0.000 0.712 321 K HN -0.020 nan 8.250 nan 0.000 0.441 322 E N 0.928 121.206 120.200 0.129 0.000 2.165 322 E HA 0.105 4.455 4.350 -0.000 0.000 0.266 322 E C -1.087 175.553 176.600 0.067 0.000 0.889 322 E CA -0.857 55.581 56.400 0.064 0.000 0.756 322 E CB 0.906 30.637 29.700 0.051 0.000 1.131 322 E HN -0.027 nan 8.360 nan 0.000 0.411 323 K N 2.533 122.933 120.400 -0.000 0.000 2.102 323 K HA 0.144 4.464 4.320 -0.000 0.000 0.244 323 K C 0.081 176.669 176.600 -0.019 0.000 1.021 323 K CA -0.457 55.806 56.287 -0.040 0.000 0.913 323 K CB 0.557 32.978 32.500 -0.132 0.000 1.062 323 K HN 0.681 nan 8.250 nan 0.000 0.485 324 D N -0.236 120.152 120.400 -0.020 0.000 2.447 324 D HA 0.068 4.708 4.640 -0.000 0.000 0.265 324 D C 0.606 176.892 176.300 -0.025 0.000 1.250 324 D CA -0.193 53.803 54.000 -0.006 0.000 1.046 324 D CB 0.528 41.337 40.800 0.016 0.000 1.095 324 D HN 0.231 nan 8.370 nan 0.000 0.555 325 K N -0.990 119.399 120.400 -0.019 0.000 2.211 325 K HA -0.110 4.210 4.320 -0.000 0.000 0.204 325 K C 0.345 176.925 176.600 -0.032 0.000 1.047 325 K CA 1.274 57.546 56.287 -0.026 0.000 0.935 325 K CB -0.060 32.427 32.500 -0.022 0.000 0.728 325 K HN 0.436 nan 8.250 nan 0.000 0.452 326 D N -0.944 119.436 120.400 -0.033 0.000 2.363 326 D HA 0.072 4.712 4.640 -0.000 0.000 0.214 326 D C 0.961 177.229 176.300 -0.052 0.000 1.093 326 D CA 0.495 54.473 54.000 -0.037 0.000 0.837 326 D CB 0.975 41.758 40.800 -0.029 0.000 0.948 326 D HN 0.346 nan 8.370 nan 0.000 0.507 327 G N 1.258 110.018 108.800 -0.068 0.000 2.179 327 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 327 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 327 G C 0.218 175.023 174.900 -0.159 0.000 0.977 327 G CA -0.105 44.932 45.100 -0.104 0.000 0.641 327 G HN 0.378 nan 8.290 nan 0.000 0.533 328 N N -0.834 117.794 118.700 -0.120 0.000 2.458 328 N HA 0.646 5.386 4.740 -0.000 0.000 0.271 328 N C -0.119 175.302 175.510 -0.149 0.000 1.210 328 N CA -0.845 52.120 53.050 -0.140 0.000 0.978 328 N CB 0.480 38.959 38.487 -0.014 0.000 1.206 328 N HN 0.020 nan 8.380 nan 0.000 0.536 329 F N 0.737 120.668 119.950 -0.031 0.000 2.518 329 F HA -0.023 4.504 4.527 -0.000 0.000 0.359 329 F C 1.282 177.098 175.800 0.027 0.000 1.118 329 F CA -0.009 57.991 58.000 0.001 0.000 1.287 329 F CB 0.141 39.139 39.000 -0.004 0.000 1.132 329 F HN 0.364 nan 8.300 nan 0.000 0.587 330 D N 2.337 122.880 120.400 0.239 0.000 2.662 330 D HA -0.241 4.399 4.640 -0.000 0.000 0.233 330 D C 0.945 177.325 176.300 0.133 0.000 1.129 330 D CA 0.487 54.573 54.000 0.142 0.000 0.851 330 D CB 0.160 41.029 40.800 0.115 0.000 1.152 330 D HN 0.589 nan 8.370 nan 0.000 0.507 331 Y N 5.627 125.926 120.300 -0.003 0.000 2.256 331 Y HA -0.233 4.317 4.550 -0.000 0.000 0.288 331 Y C 2.115 177.982 175.900 -0.055 0.000 1.155 331 Y CA 1.729 59.831 58.100 0.002 0.000 1.203 331 Y CB 0.123 38.592 38.460 0.016 0.000 0.980 331 Y HN 0.455 nan 8.280 nan 0.000 0.530 332 R N -0.185 120.159 120.500 -0.259 0.000 2.083 332 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 332 R C 2.592 178.698 176.300 -0.323 0.000 1.137 332 R CA 1.360 57.135 56.100 -0.542 0.000 0.951 332 R CB -0.790 29.046 30.300 -0.773 0.000 0.851 332 R HN 0.411 nan 8.270 nan 0.000 0.434 333 A N 1.432 124.064 122.820 -0.312 0.000 1.883 333 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 333 A C 2.103 179.440 177.584 -0.412 0.000 1.186 333 A CA 1.468 53.064 52.037 -0.734 0.000 0.624 333 A CB -0.432 18.271 19.000 -0.495 0.000 0.822 333 A HN 0.245 nan 8.150 nan 0.000 0.444 334 R N -1.256 119.130 120.500 -0.190 0.000 2.148 334 R HA -0.092 4.248 4.340 -0.000 0.000 0.227 334 R C 1.911 178.080 176.300 -0.218 0.000 1.103 334 R CA 1.307 57.322 56.100 -0.142 0.000 0.983 334 R CB -0.565 29.709 30.300 -0.043 0.000 0.874 334 R HN 0.605 nan 8.270 nan 0.000 0.451 335 C N -0.629 118.506 119.300 -0.275 0.000 2.514 335 C HA 0.121 4.581 4.460 -0.000 0.000 0.271 335 C C 2.285 177.196 174.990 -0.132 0.000 1.399 335 C CA 0.437 59.394 59.018 -0.102 0.000 1.765 335 C CB -0.211 27.578 27.740 0.081 0.000 1.893 335 C HN 0.425 nan 8.230 nan 0.000 0.531 336 S N -0.281 115.273 115.700 -0.244 0.000 2.499 336 S HA 0.188 4.658 4.470 -0.000 0.000 0.225 336 S C 0.479 174.927 174.600 -0.254 0.000 1.050 336 S CA 0.445 58.513 58.200 -0.220 0.000 0.928 336 S CB 0.301 63.325 63.200 -0.293 0.000 0.803 336 S HN 0.479 nan 8.310 nan 0.000 0.506 337 V N -1.105 118.595 119.914 -0.356 0.000 3.049 337 V HA 0.963 5.083 4.120 -0.000 0.000 0.309 337 V C -1.050 175.096 176.094 0.086 0.000 1.148 337 V CA -1.462 60.750 62.300 -0.147 0.000 0.990 337 V CB 1.416 33.014 31.823 -0.374 0.000 1.039 337 V HN 0.131 nan 8.190 nan 0.000 0.430 338 A N 3.354 126.308 122.820 0.223 0.000 2.304 338 A HA 1.009 5.329 4.320 -0.000 0.000 0.323 338 A C -0.831 176.915 177.584 0.270 0.000 1.195 338 A CA -0.408 51.742 52.037 0.188 0.000 0.826 338 A CB 0.850 20.060 19.000 0.351 0.000 1.184 338 A HN 1.997 nan 8.150 nan 0.000 0.496 339 W N 0.920 121.983 121.300 -0.396 0.000 2.961 339 W HA 0.597 5.257 4.660 0.000 0.000 0.368 339 W C -1.224 174.638 176.519 -1.095 0.000 1.213 339 W CA -0.695 56.305 57.345 -0.575 0.000 1.173 339 W CB 0.682 30.230 29.460 0.147 0.000 1.487 339 W HN 0.469 nan 8.180 nan 0.000 0.585 340 D N 1.966 121.979 120.400 -0.645 0.000 2.498 340 D HA 0.145 4.785 4.640 -0.000 0.000 0.229 340 D C -0.732 175.369 176.300 -0.332 0.000 1.188 340 D CA 0.260 53.960 54.000 -0.501 0.000 1.028 340 D CB -0.793 40.002 40.800 -0.008 0.000 1.087 340 D HN 0.391 nan 8.370 nan 0.000 0.510 341 Y N -0.530 119.350 120.300 -0.701 0.000 2.605 341 Y HA 0.518 5.068 4.550 -0.000 0.000 0.343 341 Y C -0.107 175.596 175.900 -0.329 0.000 1.036 341 Y CA -1.649 56.176 58.100 -0.458 0.000 1.065 341 Y CB 0.626 38.717 38.460 -0.615 0.000 1.288 341 Y HN -0.011 nan 8.280 nan 0.000 0.481 342 E N 0.880 121.045 120.200 -0.058 0.000 2.366 342 E HA 0.366 4.715 4.350 -0.000 0.000 0.266 342 E C 0.873 177.371 176.600 -0.171 0.000 1.015 342 E CA 1.140 57.474 56.400 -0.111 0.000 0.906 342 E CB 0.027 29.725 29.700 -0.004 0.000 0.979 342 E HN 1.121 nan 8.360 nan 0.000 0.443 343 G N 3.451 112.110 108.800 -0.236 0.000 2.179 343 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 343 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 343 G C 0.390 175.091 174.900 -0.333 0.000 0.977 343 G CA 0.006 44.994 45.100 -0.186 0.000 0.641 343 G HN 0.749 nan 8.290 nan 0.000 0.533 344 C N 2.960 121.764 119.300 -0.827 0.000 2.633 344 C HA 0.592 5.052 4.460 -0.000 0.000 0.415 344 C C 1.396 176.257 174.990 -0.215 0.000 1.393 344 C CA 0.948 59.436 59.018 -0.883 0.000 1.700 344 C CB -0.998 25.828 27.740 -1.523 0.000 2.541 344 C HN 1.081 nan 8.230 nan 0.000 0.603 345 T N 3.912 118.487 114.554 0.036 0.000 2.912 345 T HA 0.581 4.931 4.350 -0.000 0.000 0.288 345 T C -1.125 173.848 174.700 0.455 0.000 1.030 345 T CA -0.520 61.716 62.100 0.227 0.000 1.020 345 T CB 1.607 70.601 68.868 0.209 0.000 1.056 345 T HN 0.773 nan 8.240 nan 0.000 0.480 346 Y N 1.809 122.279 120.300 0.282 0.000 2.315 346 Y HA 0.380 4.929 4.550 -0.000 0.000 0.324 346 Y C -0.949 175.147 175.900 0.327 0.000 1.062 346 Y CA -1.638 56.679 58.100 0.362 0.000 1.159 346 Y CB 0.663 39.354 38.460 0.386 0.000 1.145 346 Y HN 0.874 nan 8.280 nan 0.000 0.442 347 Y N 5.285 125.536 120.300 -0.081 0.000 3.305 347 Y HA -0.372 4.178 4.550 -0.000 0.000 0.212 347 Y C 0.849 176.709 175.900 -0.066 0.000 1.248 347 Y CA 1.628 59.635 58.100 -0.155 0.000 1.359 347 Y CB -1.547 36.723 38.460 -0.317 0.000 1.407 347 Y HN 0.807 nan 8.280 nan 0.000 0.572 348 Q N -2.917 116.905 119.800 0.037 0.000 2.489 348 Q HA -0.264 4.076 4.340 -0.000 0.000 0.259 348 Q C 0.070 176.094 176.000 0.041 0.000 0.934 348 Q CA 1.430 57.243 55.803 0.017 0.000 1.131 348 Q CB -0.805 27.922 28.738 -0.019 0.000 1.472 348 Q HN 0.698 nan 8.270 nan 0.000 0.560 349 R N -0.109 120.438 120.500 0.079 0.000 2.795 349 R HA 0.511 4.851 4.340 -0.000 0.000 0.275 349 R C -2.711 173.643 176.300 0.089 0.000 0.981 349 R CA -2.280 53.854 56.100 0.057 0.000 0.917 349 R CB 1.428 31.743 30.300 0.024 0.000 1.202 349 R HN -0.201 nan 8.270 nan 0.000 0.469 350 P HA -0.043 nan 4.420 nan 0.000 0.265 350 P C 0.144 177.495 177.300 0.084 0.000 1.193 350 P CA 0.123 63.250 63.100 0.044 0.000 0.765 350 P CB 0.291 31.987 31.700 -0.007 0.000 0.823 351 F N 4.145 124.067 119.950 -0.047 0.000 2.087 351 F HA -0.270 4.257 4.527 -0.000 0.000 0.299 351 F C 1.993 177.806 175.800 0.021 0.000 1.100 351 F CA 1.782 59.795 58.000 0.021 0.000 1.226 351 F CB -0.048 38.880 39.000 -0.120 0.000 0.983 351 F HN 0.247 nan 8.300 nan 0.000 0.479 352 R N -0.134 120.328 120.500 -0.063 0.000 2.280 352 R HA -0.073 4.267 4.340 -0.000 0.000 0.207 352 R C 1.910 178.258 176.300 0.080 0.000 1.043 352 R CA 1.164 57.099 56.100 -0.275 0.000 1.006 352 R CB -0.229 29.630 30.300 -0.735 0.000 0.885 352 R HN 0.479 nan 8.270 nan 0.000 0.467 353 E N -0.206 120.004 120.200 0.016 0.000 2.140 353 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 353 E C 1.868 178.436 176.600 -0.052 0.000 0.973 353 E CA 0.607 57.022 56.400 0.025 0.000 0.829 353 E CB 0.301 30.003 29.700 0.003 0.000 0.781 353 E HN 0.044 nan 8.360 nan 0.000 0.466 354 V N 0.970 120.785 119.914 -0.165 0.000 2.358 354 V HA -0.153 3.966 4.120 -0.000 0.000 0.246 354 V C 0.658 176.400 176.094 -0.585 0.000 1.047 354 V CA 1.293 63.341 62.300 -0.420 0.000 1.035 354 V CB -0.262 31.205 31.823 -0.592 0.000 0.658 354 V HN 0.056 nan 8.190 nan 0.000 0.452 355 F N -0.294 119.541 119.950 -0.191 0.000 2.421 355 F HA 0.696 5.223 4.527 0.000 0.000 0.337 355 F C 0.612 176.464 175.800 0.086 0.000 1.105 355 F CA -1.005 56.912 58.000 -0.139 0.000 1.049 355 F CB 0.733 39.548 39.000 -0.308 0.000 1.139 355 F HN -0.009 nan 8.300 nan 0.000 0.479 356 A N 2.472 125.385 122.820 0.155 0.000 2.448 356 A HA 0.059 4.379 4.320 -0.000 0.000 0.239 356 A C 1.479 178.884 177.584 -0.299 0.000 1.080 356 A CA -0.140 51.888 52.037 -0.015 0.000 0.779 356 A CB 0.164 19.126 19.000 -0.062 0.000 1.026 356 A HN 0.963 nan 8.150 nan 0.000 0.499 357 Q N 0.020 119.382 119.800 -0.730 0.000 2.152 357 Q HA -0.250 4.090 4.340 -0.000 0.000 0.206 357 Q C 1.219 176.744 176.000 -0.792 0.000 0.985 357 Q CA 2.214 57.066 55.803 -1.584 0.000 0.863 357 Q CB -0.158 27.832 28.738 -1.247 0.000 0.904 357 Q HN 0.931 nan 8.270 nan 0.000 0.422 358 D N -0.363 119.807 120.400 -0.384 0.000 2.350 358 D HA -0.158 4.482 4.640 -0.000 0.000 0.216 358 D C 0.708 176.959 176.300 -0.082 0.000 0.968 358 D CA 1.017 54.908 54.000 -0.181 0.000 0.894 358 D CB -0.066 40.666 40.800 -0.115 0.000 0.909 358 D HN 0.268 nan 8.370 nan 0.000 0.520 359 K N -0.779 119.592 120.400 -0.048 0.000 2.373 359 K HA 0.099 4.418 4.320 -0.000 0.000 0.202 359 K C 0.721 177.425 176.600 0.173 0.000 1.025 359 K CA -0.499 55.820 56.287 0.054 0.000 1.115 359 K CB 0.159 32.726 32.500 0.112 0.000 0.858 359 K HN 0.032 nan 8.250 nan 0.000 0.525 360 W N 1.801 123.133 121.300 0.054 0.000 2.468 360 W HA -0.032 4.628 4.660 -0.000 0.000 0.262 360 W C 1.048 177.698 176.519 0.218 0.000 1.241 360 W CA 0.608 58.068 57.345 0.192 0.000 1.232 360 W CB -0.138 29.436 29.460 0.190 0.000 1.124 360 W HN -0.033 nan 8.180 nan 0.000 0.597 361 K N -0.131 120.426 120.400 0.262 0.000 2.417 361 K HA 0.033 4.353 4.320 -0.000 0.000 0.196 361 K C 0.996 177.431 176.600 -0.275 0.000 1.023 361 K CA 0.367 56.696 56.287 0.069 0.000 1.122 361 K CB 0.112 32.643 32.500 0.050 0.000 0.850 361 K HN -0.040 nan 8.250 nan 0.000 0.521 362 T N -1.570 112.878 114.554 -0.176 0.000 2.847 362 T HA 0.296 4.646 4.350 -0.000 0.000 0.279 362 T C -0.353 174.102 174.700 -0.409 0.000 0.984 362 T CA -0.503 61.345 62.100 -0.420 0.000 0.988 362 T CB 0.646 69.409 68.868 -0.175 0.000 1.040 362 T HN -0.102 nan 8.240 nan 0.000 0.528 363 Y N -0.902 119.229 120.300 -0.283 0.000 2.462 363 Y HA 0.638 5.188 4.550 -0.000 0.000 0.346 363 Y C -0.934 174.572 175.900 -0.656 0.000 0.976 363 Y CA -1.915 56.052 58.100 -0.222 0.000 1.044 363 Y CB 1.666 40.011 38.460 -0.192 0.000 1.230 363 Y HN 0.768 nan 8.280 nan 0.000 0.455 364 W N 2.968 124.421 121.300 0.256 0.000 3.022 364 W HA 0.695 5.355 4.660 0.000 0.000 0.335 364 W C -1.022 175.653 176.519 0.260 0.000 1.133 364 W CA -0.710 56.781 57.345 0.242 0.000 1.219 364 W CB 1.416 30.980 29.460 0.173 0.000 1.409 364 W HN 0.253 nan 8.180 nan 0.000 0.507 365 I N 3.634 124.494 120.570 0.483 0.000 2.496 365 I HA 0.024 4.194 4.170 -0.000 0.000 0.285 365 I C 0.819 177.140 176.117 0.340 0.000 1.080 365 I CA 0.203 61.718 61.300 0.358 0.000 1.404 365 I CB 0.647 38.786 38.000 0.231 0.000 1.403 365 I HN 0.503 nan 8.210 nan 0.000 0.539 366 L N 4.681 125.967 121.223 0.105 0.000 2.500 366 L HA 0.193 4.533 4.340 -0.000 0.000 0.219 366 L C 1.170 178.063 176.870 0.040 0.000 1.057 366 L CA -0.044 54.701 54.840 -0.159 0.000 0.854 366 L CB -0.180 41.340 42.059 -0.897 0.000 1.078 366 L HN 0.509 nan 8.230 nan 0.000 0.480 367 K N 0.432 120.860 120.400 0.046 0.000 2.451 367 K HA -0.102 4.218 4.320 -0.000 0.000 0.280 367 K C -0.440 176.257 176.600 0.162 0.000 1.020 367 K CA 0.128 56.392 56.287 -0.037 0.000 1.008 367 K CB 0.171 32.536 32.500 -0.225 0.000 0.917 367 K HN 0.049 nan 8.250 nan 0.000 0.478 368 Y N 0.003 120.428 120.300 0.208 0.000 4.729 368 Y HA -0.275 4.275 4.550 -0.000 0.000 0.239 368 Y C -0.160 175.909 175.900 0.281 0.000 1.043 368 Y CA 0.672 58.924 58.100 0.254 0.000 2.045 368 Y CB -1.568 37.017 38.460 0.208 0.000 1.599 368 Y HN 0.626 nan 8.280 nan 0.000 0.655 369 Q N -0.005 120.062 119.800 0.445 0.000 2.241 369 Q HA 0.406 4.746 4.340 -0.000 0.000 0.262 369 Q C 0.454 176.648 176.000 0.323 0.000 1.014 369 Q CA -0.616 55.447 55.803 0.432 0.000 0.885 369 Q CB 0.662 29.693 28.738 0.489 0.000 1.311 369 Q HN 0.235 nan 8.270 nan 0.000 0.461 370 N N 1.629 120.455 118.700 0.209 0.000 2.466 370 N HA 0.015 4.755 4.740 -0.000 0.000 0.251 370 N C 0.987 176.299 175.510 -0.331 0.000 1.164 370 N CA -0.038 53.018 53.050 0.011 0.000 0.888 370 N CB 0.178 38.719 38.487 0.091 0.000 1.177 370 N HN 0.655 nan 8.380 nan 0.000 0.498 371 W N 1.545 122.480 121.300 -0.607 0.000 2.595 371 W HA -0.030 4.630 4.660 0.000 0.000 0.257 371 W C 0.804 176.935 176.519 -0.646 0.000 1.267 371 W CA 0.449 57.047 57.345 -1.245 0.000 1.300 371 W CB -0.248 28.765 29.460 -0.745 0.000 1.120 371 W HN 0.141 nan 8.180 nan 0.000 0.618 372 K N 0.741 120.408 120.400 -1.223 0.000 2.412 372 K HA 0.128 4.448 4.320 -0.000 0.000 0.202 372 K C 1.592 177.903 176.600 -0.481 0.000 1.102 372 K CA 1.019 56.752 56.287 -0.924 0.000 1.027 372 K CB -0.552 31.172 32.500 -1.293 0.000 0.931 372 K HN -0.052 nan 8.250 nan 0.000 0.557 373 T N -1.754 112.573 114.554 -0.379 0.000 3.067 373 T HA 0.100 4.450 4.350 -0.000 0.000 0.257 373 T C 0.606 175.227 174.700 -0.132 0.000 1.105 373 T CA 0.048 62.025 62.100 -0.205 0.000 1.104 373 T CB -0.005 68.772 68.868 -0.151 0.000 0.925 373 T HN 0.177 nan 8.240 nan 0.000 0.498 374 Q N -0.443 119.286 119.800 -0.119 0.000 2.544 374 Q HA 0.515 4.855 4.340 -0.000 0.000 0.291 374 Q C -0.254 175.795 176.000 0.082 0.000 1.068 374 Q CA -0.882 54.917 55.803 -0.006 0.000 0.785 374 Q CB 2.296 31.066 28.738 0.053 0.000 1.481 374 Q HN 0.014 nan 8.270 nan 0.000 0.430 375 K N 0.258 120.711 120.400 0.089 0.000 2.353 375 K HA 0.049 4.369 4.320 -0.000 0.000 0.195 375 K C -0.421 176.197 176.600 0.030 0.000 1.031 375 K CA 0.479 56.822 56.287 0.093 0.000 1.079 375 K CB 0.540 33.044 32.500 0.006 0.000 0.857 375 K HN 0.555 nan 8.250 nan 0.000 0.535 376 D N -0.802 119.610 120.400 0.019 0.000 2.692 376 D HA 0.107 4.747 4.640 -0.000 0.000 0.303 376 D C -1.003 175.240 176.300 -0.096 0.000 1.278 376 D CA -0.642 53.244 54.000 -0.190 0.000 0.852 376 D CB 0.868 41.572 40.800 -0.158 0.000 1.375 376 D HN -0.311 nan 8.370 nan 0.000 0.453 377 E N 1.010 121.101 120.200 -0.182 0.000 2.489 377 E HA 0.348 4.698 4.350 -0.000 0.000 0.232 377 E C -2.215 174.320 176.600 -0.108 0.000 0.990 377 E CA -1.557 54.793 56.400 -0.083 0.000 0.768 377 E CB 1.617 31.273 29.700 -0.073 0.000 1.270 377 E HN 0.332 nan 8.360 nan 0.000 0.423 378 P HA 0.305 nan 4.420 nan 0.000 0.276 378 P C -0.887 176.390 177.300 -0.037 0.000 1.261 378 P CA -0.541 62.519 63.100 -0.066 0.000 0.800 378 P CB 1.141 32.811 31.700 -0.050 0.000 1.066 379 A N 1.707 124.520 122.820 -0.011 0.000 2.353 379 A HA 0.646 4.966 4.320 -0.000 0.000 0.299 379 A C -2.071 175.536 177.584 0.039 0.000 1.089 379 A CA -1.132 50.926 52.037 0.036 0.000 0.736 379 A CB 0.036 19.089 19.000 0.088 0.000 1.195 379 A HN 0.491 nan 8.150 nan 0.000 0.447 380 P HA 0.496 nan 4.420 nan 0.000 0.274 380 P C -2.842 174.450 177.300 -0.013 0.000 1.256 380 P CA -1.088 62.040 63.100 0.046 0.000 0.795 380 P CB 0.010 31.753 31.700 0.071 0.000 1.038 381 P HA 0.189 nan 4.420 nan 0.000 0.274 381 P C 0.231 177.369 177.300 -0.270 0.000 1.231 381 P CA -0.210 62.770 63.100 -0.201 0.000 0.790 381 P CB 1.052 32.538 31.700 -0.357 0.000 0.951 382 K N -0.016 120.245 120.400 -0.231 0.000 2.314 382 K HA 0.110 4.430 4.320 -0.000 0.000 0.198 382 K C 0.894 177.368 176.600 -0.210 0.000 1.045 382 K CA 0.598 56.788 56.287 -0.163 0.000 0.988 382 K CB 0.150 32.594 32.500 -0.092 0.000 0.783 382 K HN 0.643 nan 8.250 nan 0.000 0.484 383 S N -0.406 115.064 115.700 -0.383 0.000 2.643 383 S HA 0.603 5.073 4.470 -0.000 0.000 0.270 383 S C -1.304 172.941 174.600 -0.593 0.000 1.166 383 S CA -1.085 56.931 58.200 -0.307 0.000 0.815 383 S CB 0.909 64.057 63.200 -0.086 0.000 1.139 383 S HN -0.003 nan 8.310 nan 0.000 0.472 384 F N 0.217 120.199 119.950 0.054 0.000 2.540 384 F HA 0.617 5.143 4.527 -0.000 0.000 0.317 384 F C -0.362 175.487 175.800 0.083 0.000 1.104 384 F CA -0.888 57.156 58.000 0.073 0.000 0.913 384 F CB 1.689 40.724 39.000 0.058 0.000 1.170 384 F HN 0.479 nan 8.300 nan 0.000 0.450 385 I N 3.638 124.380 120.570 0.288 0.000 2.306 385 I HA 0.231 4.401 4.170 -0.000 0.000 0.288 385 I C -0.370 175.912 176.117 0.275 0.000 1.036 385 I CA -0.737 60.729 61.300 0.276 0.000 1.221 385 I CB 0.466 38.683 38.000 0.363 0.000 1.385 385 I HN 0.492 nan 8.210 nan 0.000 0.472 386 N N 5.968 124.787 118.700 0.198 0.000 2.353 386 N HA -0.018 4.722 4.740 -0.000 0.000 0.248 386 N C 0.040 175.653 175.510 0.171 0.000 1.240 386 N CA 0.209 53.328 53.050 0.115 0.000 0.862 386 N CB 0.643 39.152 38.487 0.036 0.000 1.086 386 N HN 0.436 nan 8.380 nan 0.000 0.453 387 E N 1.768 121.991 120.200 0.039 0.000 2.217 387 E HA 0.037 4.387 4.350 -0.000 0.000 0.279 387 E C -0.134 176.488 176.600 0.036 0.000 1.068 387 E CA -0.241 56.173 56.400 0.023 0.000 0.882 387 E CB 0.505 30.198 29.700 -0.012 0.000 1.039 387 E HN 0.126 nan 8.360 nan 0.000 0.418 388 R N 1.907 122.565 120.500 0.263 0.000 2.429 388 R HA 0.121 4.461 4.340 -0.000 0.000 0.302 388 R C 1.007 177.428 176.300 0.201 0.000 1.268 388 R CA 0.017 56.225 56.100 0.180 0.000 1.090 388 R CB 0.007 30.445 30.300 0.230 0.000 1.102 388 R HN 0.544 nan 8.270 nan 0.000 0.522 389 A N 3.498 126.339 122.820 0.034 0.000 1.968 389 A HA 0.095 4.415 4.320 -0.000 0.000 0.217 389 A C 0.616 178.381 177.584 0.301 0.000 1.169 389 A CA 0.959 53.095 52.037 0.164 0.000 0.638 389 A CB 0.008 18.974 19.000 -0.057 0.000 0.812 389 A HN 0.551 nan 8.150 nan 0.000 0.446 390 I N -0.300 120.412 120.570 0.237 0.000 2.571 390 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 390 I C -0.535 175.678 176.117 0.160 0.000 1.115 390 I CA -0.811 60.614 61.300 0.207 0.000 1.045 390 I CB 2.113 40.239 38.000 0.210 0.000 1.238 390 I HN 0.393 nan 8.210 nan 0.000 0.424 391 R N 3.399 124.002 120.500 0.170 0.000 2.867 391 R HA 0.408 4.748 4.340 -0.000 0.000 0.268 391 R C -0.045 176.373 176.300 0.197 0.000 1.014 391 R CA -0.816 55.387 56.100 0.172 0.000 0.946 391 R CB 1.169 31.590 30.300 0.203 0.000 1.208 391 R HN 0.527 nan 8.270 nan 0.000 0.477 392 Y N 1.173 121.494 120.300 0.034 0.000 2.333 392 Y HA -0.088 4.462 4.550 -0.000 0.000 0.290 392 Y C 2.174 178.160 175.900 0.144 0.000 1.144 392 Y CA 1.928 60.039 58.100 0.019 0.000 1.228 392 Y CB -0.416 38.080 38.460 0.060 0.000 0.985 392 Y HN 0.856 nan 8.280 nan 0.000 0.542 393 A N -0.002 122.949 122.820 0.218 0.000 1.948 393 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 393 A C 2.073 179.850 177.584 0.321 0.000 1.177 393 A CA 2.061 54.232 52.037 0.223 0.000 0.636 393 A CB -0.753 18.435 19.000 0.312 0.000 0.815 393 A HN 0.524 nan 8.150 nan 0.000 0.449 394 D N -0.286 120.335 120.400 0.369 0.000 2.117 394 D HA -0.109 4.531 4.640 -0.000 0.000 0.197 394 D C 2.107 178.452 176.300 0.075 0.000 0.987 394 D CA 1.584 55.719 54.000 0.225 0.000 0.829 394 D CB -0.336 40.493 40.800 0.049 0.000 0.961 394 D HN 0.254 nan 8.370 nan 0.000 0.460 395 V N 1.505 121.401 119.914 -0.029 0.000 2.295 395 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 395 V C 2.703 178.683 176.094 -0.190 0.000 1.049 395 V CA 1.142 63.373 62.300 -0.114 0.000 1.024 395 V CB -0.477 31.272 31.823 -0.123 0.000 0.648 395 V HN 0.182 nan 8.190 nan 0.000 0.447 396 L N -0.977 120.091 121.223 -0.259 0.000 2.017 396 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 396 L C 1.376 178.219 176.870 -0.046 0.000 1.073 396 L CA 1.052 55.791 54.840 -0.168 0.000 0.745 396 L CB -0.455 41.558 42.059 -0.077 0.000 0.894 396 L HN 0.238 nan 8.230 nan 0.000 0.432 400 A N 0.679 123.480 122.820 -0.031 0.000 1.892 400 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 400 A C 1.909 179.526 177.584 0.054 0.000 1.188 400 A CA 2.561 54.672 52.037 0.123 0.000 0.631 400 A CB -0.502 18.573 19.000 0.124 0.000 0.822 400 A HN 0.551 nan 8.150 nan 0.000 0.447 401 E N -0.444 119.774 120.200 0.030 0.000 2.047 401 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 401 E C 2.164 178.598 176.600 -0.276 0.000 0.987 401 E CA 1.031 57.405 56.400 -0.043 0.000 0.799 401 E CB -0.275 29.504 29.700 0.131 0.000 0.752 401 E HN 0.537 nan 8.360 nan 0.000 0.449 402 A N 0.205 122.931 122.820 -0.157 0.000 1.877 402 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 402 A C 0.727 178.137 177.584 -0.290 0.000 1.186 402 A CA 0.948 52.871 52.037 -0.190 0.000 0.620 402 A CB -0.676 18.306 19.000 -0.029 0.000 0.822 402 A HN 0.284 nan 8.150 nan 0.000 0.443 406 K N 0.704 120.948 120.400 -0.260 0.000 2.296 406 K HA 0.232 4.552 4.320 -0.000 0.000 0.200 406 K C 0.868 177.457 176.600 -0.017 0.000 1.048 406 K CA 1.333 57.586 56.287 -0.058 0.000 0.966 406 K CB 0.120 32.632 32.500 0.019 0.000 0.754 406 K HN 0.385 nan 8.250 nan 0.000 0.466 407 G N 0.560 109.341 108.800 -0.032 0.000 2.135 407 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.183 407 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.183 407 G C 0.068 174.981 174.900 0.021 0.000 1.004 407 G CA 0.045 45.139 45.100 -0.010 0.000 0.677 407 G HN 0.377 nan 8.290 nan 0.000 0.512 408 A N 0.581 123.438 122.820 0.062 0.000 2.880 408 A HA 0.747 5.067 4.320 -0.000 0.000 0.328 408 A C 1.469 179.061 177.584 0.013 0.000 1.440 408 A CA -0.105 51.960 52.037 0.048 0.000 1.068 408 A CB -0.082 18.972 19.000 0.090 0.000 1.163 408 A HN 0.525 nan 8.150 nan 0.000 0.510 409 L N 0.018 121.234 121.223 -0.011 0.000 2.093 409 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 409 L C 1.670 178.512 176.870 -0.046 0.000 1.085 409 L CA 0.912 55.733 54.840 -0.031 0.000 0.755 409 L CB -0.314 41.729 42.059 -0.027 0.000 0.904 409 L HN 0.462 nan 8.230 nan 0.000 0.435 410 D N -0.243 120.131 120.400 -0.044 0.000 2.097 410 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 410 D C 2.190 178.433 176.300 -0.096 0.000 0.989 410 D CA 1.752 55.719 54.000 -0.056 0.000 0.827 410 D CB -0.333 40.438 40.800 -0.049 0.000 0.966 410 D HN 0.221 nan 8.370 nan 0.000 0.456 411 T N 0.120 114.590 114.554 -0.139 0.000 2.684 411 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 411 T C 2.038 176.683 174.700 -0.091 0.000 1.036 411 T CA 1.746 63.703 62.100 -0.239 0.000 1.148 411 T CB -0.415 68.152 68.868 -0.502 0.000 0.863 411 T HN 0.080 nan 8.240 nan 0.000 0.436 412 S N 0.667 116.374 115.700 0.011 0.000 2.359 412 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 412 S C 2.070 176.690 174.600 0.033 0.000 1.035 412 S CA 1.089 59.360 58.200 0.119 0.000 1.018 412 S CB -0.559 62.671 63.200 0.050 0.000 0.876 412 S HN 0.477 nan 8.310 nan 0.000 0.448 413 I N 1.392 121.917 120.570 -0.075 0.000 2.264 413 I HA -0.109 4.061 4.170 -0.000 0.000 0.248 413 I C 2.685 178.766 176.117 -0.059 0.000 1.111 413 I CA 1.097 62.326 61.300 -0.118 0.000 1.382 413 I CB -0.836 37.103 38.000 -0.102 0.000 1.060 413 I HN 0.473 nan 8.210 nan 0.000 0.418 414 G N 0.074 108.815 108.800 -0.098 0.000 2.440 414 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 414 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 414 G C 1.461 176.251 174.900 -0.184 0.000 1.154 414 G CA 0.833 45.829 45.100 -0.172 0.000 0.767 414 G HN 0.275 nan 8.290 nan 0.000 0.552 415 Y N 0.467 120.756 120.300 -0.019 0.000 2.163 415 Y HA 0.052 4.602 4.550 -0.000 0.000 0.288 415 Y C 2.785 178.689 175.900 0.006 0.000 1.136 415 Y CA 0.718 58.823 58.100 0.008 0.000 1.147 415 Y CB -0.334 38.152 38.460 0.043 0.000 0.987 415 Y HN 0.116 nan 8.280 nan 0.000 0.509 416 I N 0.026 120.674 120.570 0.129 0.000 2.208 416 I HA -0.356 3.814 4.170 -0.000 0.000 0.245 416 I C 1.761 177.913 176.117 0.059 0.000 1.097 416 I CA 1.350 62.689 61.300 0.066 0.000 1.363 416 I CB -0.361 37.629 38.000 -0.017 0.000 1.051 416 I HN 0.265 nan 8.210 nan 0.000 0.413 417 N N 0.565 119.289 118.700 0.040 0.000 2.309 417 N HA -0.170 4.570 4.740 -0.000 0.000 0.182 417 N C 1.770 177.301 175.510 0.035 0.000 1.018 417 N CA 0.960 54.033 53.050 0.039 0.000 0.876 417 N CB -0.219 38.283 38.487 0.024 0.000 0.972 417 N HN 0.492 nan 8.380 nan 0.000 0.434 418 Q N 0.087 119.909 119.800 0.037 0.000 2.084 418 Q HA -0.068 4.272 4.340 -0.000 0.000 0.202 418 Q C 1.719 177.762 176.000 0.072 0.000 0.978 418 Q CA 0.796 56.633 55.803 0.056 0.000 0.844 418 Q CB 0.052 28.838 28.738 0.079 0.000 0.898 418 Q HN 0.330 nan 8.270 nan 0.000 0.426 419 I N 0.587 121.202 120.570 0.075 0.000 2.202 419 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 419 I C 2.283 178.424 176.117 0.041 0.000 1.091 419 I CA 1.402 62.740 61.300 0.064 0.000 1.368 419 I CB -0.843 37.191 38.000 0.056 0.000 1.058 419 I HN 0.215 nan 8.210 nan 0.000 0.410 420 R N 0.390 120.916 120.500 0.043 0.000 2.091 420 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 420 R C 2.425 178.742 176.300 0.028 0.000 1.136 420 R CA 1.347 57.469 56.100 0.037 0.000 0.959 420 R CB -0.243 30.089 30.300 0.054 0.000 0.856 420 R HN 0.356 nan 8.270 nan 0.000 0.437 421 R N -0.062 120.457 120.500 0.030 0.000 2.092 421 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 421 R C 2.400 178.712 176.300 0.020 0.000 1.119 421 R CA 0.778 56.890 56.100 0.021 0.000 0.970 421 R CB -0.231 30.081 30.300 0.021 0.000 0.864 421 R HN 0.091 nan 8.270 nan 0.000 0.440 422 R N 1.087 121.609 120.500 0.037 0.000 2.096 422 R HA -0.049 4.291 4.340 -0.000 0.000 0.235 422 R C 1.454 177.773 176.300 0.032 0.000 1.127 422 R CA 1.678 57.805 56.100 0.045 0.000 0.968 422 R CB -0.179 30.176 30.300 0.092 0.000 0.861 422 R HN 0.214 nan 8.270 nan 0.000 0.440 423 A N 0.826 123.656 122.820 0.017 0.000 2.259 423 A HA -0.022 4.298 4.320 -0.000 0.000 0.208 423 A C 0.614 178.206 177.584 0.014 0.000 1.201 423 A CA 0.603 52.643 52.037 0.005 0.000 0.824 423 A CB -0.482 18.492 19.000 -0.044 0.000 0.838 423 A HN 0.610 nan 8.150 nan 0.000 0.485 424 N N -1.447 117.254 118.700 0.001 0.000 2.725 424 N HA -0.148 4.592 4.740 -0.000 0.000 0.249 424 N C -0.459 175.052 175.510 0.001 0.000 1.103 424 N CA 0.807 53.853 53.050 -0.007 0.000 0.707 424 N CB -1.970 36.503 38.487 -0.023 0.000 1.043 424 N HN 0.507 nan 8.380 nan 0.000 0.553 425 L N -0.279 120.949 121.223 0.009 0.000 2.399 425 L HA 0.384 4.724 4.340 -0.000 0.000 0.265 425 L C 1.131 178.005 176.870 0.006 0.000 1.089 425 L CA -0.987 53.860 54.840 0.012 0.000 0.802 425 L CB 0.434 42.508 42.059 0.026 0.000 1.180 425 L HN 0.127 nan 8.230 nan 0.000 0.454 426 N N 0.701 119.400 118.700 -0.002 0.000 2.344 426 N HA -0.020 4.720 4.740 -0.000 0.000 0.236 426 N C -0.517 174.999 175.510 0.011 0.000 1.279 426 N CA -0.075 52.971 53.050 -0.006 0.000 0.882 426 N CB 0.266 38.739 38.487 -0.023 0.000 1.110 426 N HN 0.466 nan 8.380 nan 0.000 0.436 427 D N -0.125 120.282 120.400 0.013 0.000 2.363 427 D HA -0.056 4.584 4.640 -0.000 0.000 0.240 427 D C 0.066 176.402 176.300 0.060 0.000 1.236 427 D CA 0.034 54.061 54.000 0.045 0.000 0.927 427 D CB 0.125 40.947 40.800 0.037 0.000 1.150 427 D HN 0.336 nan 8.370 nan 0.000 0.458 428 Y N 0.719 121.008 120.300 -0.018 0.000 2.805 428 Y HA -0.006 4.544 4.550 -0.000 0.000 0.331 428 Y C 1.101 176.983 175.900 -0.030 0.000 1.241 428 Y CA 0.290 58.376 58.100 -0.023 0.000 1.546 428 Y CB 0.370 38.819 38.460 -0.017 0.000 1.248 428 Y HN 0.212 nan 8.280 nan 0.000 0.559 429 S N 3.156 118.460 115.700 -0.661 0.000 2.629 429 S HA 0.373 4.843 4.470 -0.000 0.000 0.236 429 S C 0.753 174.949 174.600 -0.674 0.000 1.010 429 S CA -0.105 57.782 58.200 -0.523 0.000 0.981 429 S CB -0.263 62.776 63.200 -0.270 0.000 0.919 429 S HN 0.903 nan 8.310 nan 0.000 0.514 430 G N 2.500 110.536 108.800 -1.272 0.000 2.653 430 G HA2 0.523 4.483 3.960 -0.000 0.000 0.265 430 G HA3 0.523 4.483 3.960 -0.000 0.000 0.265 430 G C -2.773 171.929 174.900 -0.330 0.000 1.237 430 G CA -1.414 43.278 45.100 -0.680 0.000 0.946 430 G HN 0.304 nan 8.290 nan 0.000 0.522 431 P HA 0.173 nan 4.420 nan 0.000 0.272 431 P C 0.017 177.409 177.300 0.153 0.000 1.223 431 P CA -0.421 62.696 63.100 0.029 0.000 0.784 431 P CB 0.773 32.486 31.700 0.020 0.000 0.923 432 I N 2.176 122.810 120.570 0.107 0.000 2.268 432 I HA 0.122 4.292 4.170 -0.000 0.000 0.298 432 I C 0.824 176.978 176.117 0.061 0.000 1.185 432 I CA 0.480 61.848 61.300 0.113 0.000 1.548 432 I CB -1.878 36.165 38.000 0.071 0.000 1.492 432 I HN 0.387 nan 8.210 nan 0.000 0.711 433 T N -0.381 114.213 114.554 0.066 0.000 2.883 433 T HA 0.336 4.686 4.350 -0.000 0.000 0.301 433 T C 0.808 175.516 174.700 0.013 0.000 1.158 433 T CA -0.897 61.221 62.100 0.029 0.000 1.007 433 T CB 2.746 71.630 68.868 0.027 0.000 1.186 433 T HN 0.338 nan 8.240 nan 0.000 0.499 434 K N 0.321 120.712 120.400 -0.016 0.000 2.032 434 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 434 K C 1.635 178.230 176.600 -0.007 0.000 1.048 434 K CA 2.093 58.354 56.287 -0.043 0.000 0.927 434 K CB -0.179 32.275 32.500 -0.077 0.000 0.712 434 K HN 0.667 nan 8.250 nan 0.000 0.441 435 E N -0.415 119.792 120.200 0.011 0.000 2.110 435 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 435 E C 1.877 178.526 176.600 0.082 0.000 0.988 435 E CA 1.308 57.741 56.400 0.054 0.000 0.804 435 E CB -0.470 29.248 29.700 0.030 0.000 0.745 435 E HN 0.531 nan 8.360 nan 0.000 0.458 436 G N 0.332 109.179 108.800 0.079 0.000 2.421 436 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 436 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 436 G C 1.727 176.717 174.900 0.150 0.000 1.171 436 G CA 0.924 46.107 45.100 0.139 0.000 0.775 436 G HN 0.209 nan 8.290 nan 0.000 0.543 437 V N 0.313 120.244 119.914 0.029 0.000 2.427 437 V HA -0.069 4.051 4.120 -0.000 0.000 0.248 437 V C 2.316 178.356 176.094 -0.090 0.000 1.051 437 V CA 1.478 63.662 62.300 -0.194 0.000 1.048 437 V CB -0.570 31.109 31.823 -0.240 0.000 0.666 437 V HN 0.342 nan 8.190 nan 0.000 0.456 438 F N 1.359 121.200 119.950 -0.183 0.000 2.134 438 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 438 F C 2.432 178.092 175.800 -0.234 0.000 1.097 438 F CA 2.116 59.967 58.000 -0.248 0.000 1.264 438 F CB -0.351 38.490 39.000 -0.266 0.000 1.001 438 F HN 0.241 nan 8.300 nan 0.000 0.479 439 E N -0.386 119.687 120.200 -0.211 0.000 2.085 439 E HA -0.303 4.047 4.350 -0.000 0.000 0.194 439 E C 1.706 178.179 176.600 -0.212 0.000 0.994 439 E CA 1.769 58.009 56.400 -0.267 0.000 0.801 439 E CB -0.319 29.317 29.700 -0.107 0.000 0.743 439 E HN 0.458 nan 8.360 nan 0.000 0.453 440 D N -0.432 119.917 120.400 -0.084 0.000 2.249 440 D HA -0.103 4.537 4.640 -0.000 0.000 0.205 440 D C 1.992 178.261 176.300 -0.051 0.000 0.962 440 D CA 0.240 54.240 54.000 -0.000 0.000 0.860 440 D CB -0.000 40.891 40.800 0.152 0.000 0.955 440 D HN 0.162 nan 8.370 nan 0.000 0.505 441 L N 0.039 121.171 121.223 -0.152 0.000 1.990 441 L HA -0.172 4.168 4.340 -0.000 0.000 0.213 441 L C 2.213 178.991 176.870 -0.154 0.000 1.072 441 L CA 1.570 56.337 54.840 -0.122 0.000 0.755 441 L CB -0.683 41.300 42.059 -0.126 0.000 0.889 441 L HN -0.027 nan 8.230 nan 0.000 0.432 442 V N -0.703 118.932 119.914 -0.465 0.000 2.287 442 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 442 V C 2.517 178.560 176.094 -0.086 0.000 1.053 442 V CA 2.187 64.232 62.300 -0.425 0.000 1.027 442 V CB -0.977 30.362 31.823 -0.806 0.000 0.646 442 V HN 0.679 nan 8.190 nan 0.000 0.447 443 H N -0.135 118.823 119.070 -0.188 0.000 2.321 443 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 443 H C 2.421 177.698 175.328 -0.086 0.000 1.087 443 H CA 1.894 57.864 56.048 -0.129 0.000 1.319 443 H CB 0.046 29.737 29.762 -0.118 0.000 1.379 443 H HN 0.295 nan 8.280 nan 0.000 0.501 444 Q N 0.395 120.199 119.800 0.006 0.000 2.079 444 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 444 Q C 2.466 178.439 176.000 -0.046 0.000 0.974 444 Q CA 1.241 57.023 55.803 -0.036 0.000 0.840 444 Q CB -0.237 28.515 28.738 0.024 0.000 0.898 444 Q HN 0.530 nan 8.270 nan 0.000 0.430 445 R N 0.218 120.767 120.500 0.082 0.000 2.096 445 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 445 R C 2.226 178.638 176.300 0.186 0.000 1.127 445 R CA 1.122 57.375 56.100 0.255 0.000 0.968 445 R CB -0.353 30.239 30.300 0.486 0.000 0.861 445 R HN 0.219 nan 8.270 nan 0.000 0.440 446 A N 1.048 123.890 122.820 0.036 0.000 1.902 446 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 446 A C 2.097 179.561 177.584 -0.200 0.000 1.181 446 A CA 1.223 53.216 52.037 -0.073 0.000 0.623 446 A CB -0.336 18.534 19.000 -0.218 0.000 0.818 446 A HN 0.178 nan 8.150 nan 0.000 0.443 447 I N -1.300 119.089 120.570 -0.303 0.000 2.400 447 I HA -0.123 4.047 4.170 -0.000 0.000 0.248 447 I C 2.493 178.581 176.117 -0.048 0.000 1.109 447 I CA 1.434 62.556 61.300 -0.297 0.000 1.425 447 I CB -0.178 37.642 38.000 -0.301 0.000 1.094 447 I HN 0.369 nan 8.210 nan 0.000 0.425 448 E N 1.315 121.424 120.200 -0.151 0.000 2.072 448 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 448 E C 1.040 177.571 176.600 -0.115 0.000 0.985 448 E CA 1.652 57.901 56.400 -0.252 0.000 0.801 448 E CB 0.018 29.315 29.700 -0.672 0.000 0.750 448 E HN 0.413 nan 8.360 nan 0.000 0.452 449 F N -0.320 119.814 119.950 0.306 0.000 2.772 449 F HA 0.256 4.783 4.527 -0.000 0.000 0.302 449 F C -0.140 175.814 175.800 0.255 0.000 1.136 449 F CA -0.980 57.200 58.000 0.299 0.000 1.322 449 F CB -0.413 38.738 39.000 0.253 0.000 0.967 449 F HN -0.117 nan 8.300 nan 0.000 0.513 450 F N 1.688 121.766 119.950 0.214 0.000 2.623 450 F HA 0.140 4.667 4.527 -0.000 0.000 0.386 450 F C 1.441 177.323 175.800 0.137 0.000 1.068 450 F CA -0.020 58.063 58.000 0.138 0.000 1.265 450 F CB 0.618 39.742 39.000 0.206 0.000 1.026 450 F HN 0.078 nan 8.300 nan 0.000 0.568 451 V N 2.316 121.891 119.914 -0.565 0.000 3.669 451 V HA -0.355 3.765 4.120 -0.000 0.000 0.202 451 V C 0.453 176.520 176.094 -0.045 0.000 0.483 451 V CA 1.801 63.835 62.300 -0.443 0.000 1.003 451 V CB -2.558 28.838 31.823 -0.711 0.000 1.111 451 V HN 0.940 nan 8.190 nan 0.000 1.168 452 E N 0.758 121.034 120.200 0.126 0.000 2.476 452 E HA 0.471 4.821 4.350 -0.000 0.000 0.196 452 E C 1.530 178.246 176.600 0.194 0.000 1.029 452 E CA 0.304 56.860 56.400 0.261 0.000 0.896 452 E CB 0.499 30.454 29.700 0.425 0.000 1.012 452 E HN 1.560 nan 8.360 nan 0.000 0.475 453 G N 1.793 110.681 108.800 0.147 0.000 2.149 453 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.235 453 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.235 453 G C 0.633 175.729 174.900 0.326 0.000 1.018 453 G CA 0.236 45.451 45.100 0.192 0.000 0.728 453 G HN 0.190 nan 8.290 nan 0.000 0.508 454 E N -0.723 119.641 120.200 0.274 0.000 2.290 454 E HA 0.100 4.450 4.350 -0.000 0.000 0.199 454 E C 2.332 179.070 176.600 0.230 0.000 0.912 454 E CA 0.625 57.185 56.400 0.267 0.000 0.924 454 E CB -0.109 29.674 29.700 0.138 0.000 0.901 454 E HN 0.398 nan 8.360 nan 0.000 0.487 455 R N 1.140 121.743 120.500 0.171 0.000 2.096 455 R HA -0.162 4.178 4.340 -0.000 0.000 0.240 455 R C 2.112 178.413 176.300 0.002 0.000 1.139 455 R CA 1.494 57.646 56.100 0.087 0.000 0.952 455 R CB -1.004 29.350 30.300 0.091 0.000 0.854 455 R HN 0.168 nan 8.270 nan 0.000 0.436 456 F N -0.092 119.743 119.950 -0.191 0.000 2.126 456 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 456 F C 1.391 176.912 175.800 -0.464 0.000 1.096 456 F CA 1.634 59.398 58.000 -0.393 0.000 1.255 456 F CB -0.442 38.180 39.000 -0.629 0.000 0.997 456 F HN 0.105 nan 8.300 nan 0.000 0.479 457 Y N 0.209 120.414 120.300 -0.159 0.000 2.314 457 Y HA -0.123 4.427 4.550 -0.000 0.000 0.293 457 Y C 2.369 177.981 175.900 -0.480 0.000 1.129 457 Y CA 1.034 58.969 58.100 -0.275 0.000 1.201 457 Y CB -0.939 37.577 38.460 0.094 0.000 0.999 457 Y HN 0.035 nan 8.280 nan 0.000 0.541 458 D N 0.378 120.539 120.400 -0.398 0.000 2.078 458 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 458 D C 2.272 178.019 176.300 -0.922 0.000 0.990 458 D CA 1.251 54.655 54.000 -0.993 0.000 0.827 458 D CB -0.520 39.685 40.800 -0.991 0.000 0.975 458 D HN 0.259 nan 8.370 nan 0.000 0.451 459 L N 0.473 121.454 121.223 -0.404 0.000 2.042 459 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 459 L C 2.689 179.448 176.870 -0.185 0.000 1.076 459 L CA 1.120 55.904 54.840 -0.094 0.000 0.749 459 L CB -0.336 41.664 42.059 -0.097 0.000 0.893 459 L HN 0.014 nan 8.230 nan 0.000 0.432 460 R N 0.832 121.060 120.500 -0.453 0.000 2.070 460 R HA -0.206 4.134 4.340 -0.000 0.000 0.232 460 R C 2.570 178.740 176.300 -0.216 0.000 1.138 460 R CA 1.997 57.843 56.100 -0.424 0.000 0.936 460 R CB -0.240 29.623 30.300 -0.729 0.000 0.839 460 R HN 0.384 nan 8.270 nan 0.000 0.429 461 R N -0.782 119.541 120.500 -0.296 0.000 2.193 461 R HA -0.125 4.215 4.340 -0.000 0.000 0.229 461 R C 1.251 177.561 176.300 0.015 0.000 1.110 461 R CA 1.238 57.220 56.100 -0.196 0.000 0.988 461 R CB -0.342 29.709 30.300 -0.415 0.000 0.871 461 R HN 0.358 nan 8.270 nan 0.000 0.458 462 W N 0.888 122.194 121.300 0.011 0.000 3.139 462 W HA 0.328 4.988 4.660 -0.000 0.000 0.260 462 W C 0.965 177.526 176.519 0.069 0.000 1.312 462 W CA 0.548 57.950 57.345 0.095 0.000 1.606 462 W CB -0.293 29.310 29.460 0.238 0.000 1.118 462 W HN 0.485 nan 8.180 nan 0.000 0.675 463 G N 1.088 110.020 108.800 0.219 0.000 2.198 463 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 463 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 463 G C 0.598 175.589 174.900 0.153 0.000 1.025 463 G CA 0.392 45.578 45.100 0.144 0.000 0.769 463 G HN 0.342 nan 8.290 nan 0.000 0.507 464 L N -1.085 120.248 121.223 0.183 0.000 2.693 464 L HA 0.307 4.646 4.340 -0.000 0.000 0.235 464 L C 2.464 179.371 176.870 0.062 0.000 1.127 464 L CA 0.027 54.958 54.840 0.151 0.000 0.914 464 L CB 0.015 42.215 42.059 0.234 0.000 1.193 464 L HN 0.285 nan 8.230 nan 0.000 0.502 465 L N 0.703 121.930 121.223 0.007 0.000 2.017 465 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 465 L C 2.379 179.183 176.870 -0.110 0.000 1.073 465 L CA 1.994 56.778 54.840 -0.094 0.000 0.745 465 L CB -0.337 41.612 42.059 -0.183 0.000 0.894 465 L HN 0.282 nan 8.230 nan 0.000 0.432 466 E N -1.182 119.027 120.200 0.015 0.000 2.051 466 E HA -0.316 4.034 4.350 -0.000 0.000 0.192 466 E C 2.176 178.825 176.600 0.081 0.000 0.991 466 E CA 1.334 57.819 56.400 0.142 0.000 0.799 466 E CB -0.113 29.766 29.700 0.297 0.000 0.748 466 E HN 0.549 nan 8.360 nan 0.000 0.449 467 Q N -0.010 119.807 119.800 0.029 0.000 2.172 467 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 467 Q C 1.850 177.801 176.000 -0.082 0.000 0.964 467 Q CA 2.042 57.821 55.803 -0.041 0.000 0.855 467 Q CB -0.257 28.473 28.738 -0.013 0.000 0.918 467 Q HN 0.230 nan 8.270 nan 0.000 0.444 468 T N 0.454 114.976 114.554 -0.054 0.000 2.857 468 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 468 T C 1.614 176.269 174.700 -0.075 0.000 1.048 468 T CA 1.075 63.139 62.100 -0.058 0.000 1.139 468 T CB -0.132 68.719 68.868 -0.029 0.000 0.874 468 T HN 0.219 nan 8.240 nan 0.000 0.455 469 L N 0.802 121.973 121.223 -0.086 0.000 2.093 469 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 469 L C 2.699 179.532 176.870 -0.062 0.000 1.085 469 L CA 1.142 55.954 54.840 -0.047 0.000 0.755 469 L CB -0.462 41.526 42.059 -0.118 0.000 0.904 469 L HN 0.202 nan 8.230 nan 0.000 0.435 470 K N 0.300 120.535 120.400 -0.275 0.000 2.063 470 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 470 K C 1.960 178.351 176.600 -0.348 0.000 1.048 470 K CA 2.032 57.874 56.287 -0.741 0.000 0.928 470 K CB -0.077 31.902 32.500 -0.868 0.000 0.713 470 K HN 0.416 nan 8.250 nan 0.000 0.442 471 T N -2.110 112.322 114.554 -0.203 0.000 3.113 471 T HA -0.044 4.306 4.350 -0.000 0.000 0.256 471 T C 2.039 176.692 174.700 -0.079 0.000 1.131 471 T CA 0.607 62.632 62.100 -0.126 0.000 1.074 471 T CB -0.319 68.488 68.868 -0.101 0.000 0.944 471 T HN 0.361 nan 8.240 nan 0.000 0.516 472 C N 0.731 119.995 119.300 -0.061 0.000 2.541 472 C HA 0.380 4.840 4.460 -0.000 0.000 0.284 472 C C 0.280 175.271 174.990 0.002 0.000 1.341 472 C CA 0.320 59.321 59.018 -0.029 0.000 1.732 472 C CB -0.625 27.106 27.740 -0.016 0.000 2.126 472 C HN 0.734 nan 8.230 nan 0.000 0.505 473 D N -1.128 119.290 120.400 0.031 0.000 2.931 473 D HA 0.249 4.889 4.640 -0.000 0.000 0.215 473 D C -0.179 176.182 176.300 0.102 0.000 1.297 473 D CA -0.264 53.772 54.000 0.059 0.000 0.892 473 D CB 1.056 41.896 40.800 0.068 0.000 1.642 473 D HN -0.014 nan 8.370 nan 0.000 0.560 474 D N 1.192 121.646 120.400 0.091 0.000 2.144 474 D HA -0.099 4.541 4.640 -0.000 0.000 0.199 474 D C 1.573 177.968 176.300 0.157 0.000 0.984 474 D CA 1.340 55.419 54.000 0.131 0.000 0.834 474 D CB 0.131 40.985 40.800 0.091 0.000 0.955 474 D HN 0.432 nan 8.370 nan 0.000 0.465 475 T N 0.392 115.014 114.554 0.113 0.000 2.809 475 T HA -0.010 4.340 4.350 -0.000 0.000 0.260 475 T C 1.970 176.731 174.700 0.102 0.000 1.039 475 T CA 0.555 62.711 62.100 0.093 0.000 1.141 475 T CB 0.069 68.980 68.868 0.071 0.000 0.869 475 T HN 0.104 nan 8.240 nan 0.000 0.437 476 R N 0.032 120.607 120.500 0.124 0.000 2.091 476 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 476 R C 2.306 178.728 176.300 0.203 0.000 1.136 476 R CA 1.563 57.776 56.100 0.188 0.000 0.959 476 R CB -0.531 29.893 30.300 0.207 0.000 0.856 476 R HN 0.413 nan 8.270 nan 0.000 0.437 477 Y N 2.028 122.367 120.300 0.065 0.000 2.145 477 Y HA -0.237 4.313 4.550 -0.000 0.000 0.286 477 Y C 2.385 178.326 175.900 0.069 0.000 1.145 477 Y CA 1.534 59.661 58.100 0.045 0.000 1.148 477 Y CB -0.191 38.284 38.460 0.026 0.000 0.981 477 Y HN -0.121 nan 8.280 nan 0.000 0.507 478 K N 0.020 120.397 120.400 -0.037 0.000 2.044 478 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 478 K C 1.763 178.290 176.600 -0.121 0.000 1.049 478 K CA 1.945 58.166 56.287 -0.110 0.000 0.927 478 K CB -0.232 32.276 32.500 0.013 0.000 0.713 478 K HN 0.341 nan 8.250 nan 0.000 0.443 479 N N 0.100 118.776 118.700 -0.041 0.000 2.084 479 N HA -0.195 4.545 4.740 -0.000 0.000 0.190 479 N C 1.643 177.102 175.510 -0.085 0.000 1.030 479 N CA 1.240 54.274 53.050 -0.026 0.000 0.849 479 N CB -0.671 37.823 38.487 0.012 0.000 1.012 479 N HN 0.309 nan 8.380 nan 0.000 0.423 480 Y N 1.941 122.032 120.300 -0.349 0.000 2.207 480 Y HA -0.160 4.390 4.550 -0.000 0.000 0.287 480 Y C 2.066 177.811 175.900 -0.259 0.000 1.156 480 Y CA 1.571 59.345 58.100 -0.544 0.000 1.182 480 Y CB -0.119 37.817 38.460 -0.873 0.000 0.979 480 Y HN 0.044 nan 8.280 nan 0.000 0.521 481 Q N -0.423 119.146 119.800 -0.384 0.000 2.369 481 Q HA -0.111 4.229 4.340 -0.000 0.000 0.206 481 Q C 2.289 178.130 176.000 -0.264 0.000 0.963 481 Q CA 1.596 57.150 55.803 -0.414 0.000 0.894 481 Q CB -0.691 27.747 28.738 -0.502 0.000 0.965 481 Q HN 0.730 nan 8.270 nan 0.000 0.475 482 T N -2.912 111.549 114.554 -0.154 0.000 2.929 482 T HA -0.070 4.280 4.350 -0.000 0.000 0.271 482 T C 1.783 176.391 174.700 -0.152 0.000 1.085 482 T CA 1.268 63.311 62.100 -0.094 0.000 1.125 482 T CB -0.340 68.524 68.868 -0.007 0.000 0.874 482 T HN 0.284 nan 8.240 nan 0.000 0.494 483 G N 0.717 109.419 108.800 -0.164 0.000 2.650 483 G HA2 0.056 4.016 3.960 -0.000 0.000 0.214 483 G HA3 0.056 4.016 3.960 -0.000 0.000 0.214 483 G C 0.606 175.261 174.900 -0.407 0.000 1.136 483 G CA -0.391 44.444 45.100 -0.442 0.000 0.789 483 G HN 0.469 nan 8.290 nan 0.000 0.536 484 K N 1.529 121.732 120.400 -0.329 0.000 2.412 484 K HA 0.279 4.598 4.320 -0.000 0.000 0.284 484 K C -0.317 176.164 176.600 -0.199 0.000 1.046 484 K CA 0.225 56.360 56.287 -0.252 0.000 0.999 484 K CB 0.382 32.762 32.500 -0.199 0.000 0.941 484 K HN 0.304 nan 8.250 nan 0.000 0.474 485 S N 2.888 118.483 115.700 -0.174 0.000 2.533 485 S HA 0.284 4.754 4.470 -0.000 0.000 0.271 485 S C -0.648 173.892 174.600 -0.099 0.000 1.143 485 S CA -0.902 57.216 58.200 -0.136 0.000 0.891 485 S CB 1.539 64.643 63.200 -0.159 0.000 1.105 485 S HN 0.778 nan 8.310 nan 0.000 0.468 486 D N 1.480 121.835 120.400 -0.074 0.000 3.254 486 D HA -0.263 4.377 4.640 -0.000 0.000 0.216 486 D C 1.067 177.341 176.300 -0.045 0.000 1.556 486 D CA 2.320 56.289 54.000 -0.052 0.000 1.105 486 D CB -1.159 39.613 40.800 -0.048 0.000 0.682 486 D HN 1.168 nan 8.370 nan 0.000 0.810 487 N N 0.167 118.849 118.700 -0.030 0.000 2.322 487 N HA 0.438 5.178 4.740 -0.000 0.000 0.216 487 N C 0.655 176.158 175.510 -0.012 0.000 1.144 487 N CA 0.969 54.009 53.050 -0.017 0.000 0.830 487 N CB -0.715 37.769 38.487 -0.005 0.000 1.034 487 N HN 0.503 nan 8.380 nan 0.000 0.484 488 I N -5.884 114.667 120.570 -0.032 0.000 3.322 488 I HA 0.608 4.778 4.170 -0.000 0.000 0.313 488 I C -1.121 174.951 176.117 -0.074 0.000 1.129 488 I CA -1.370 59.917 61.300 -0.021 0.000 0.963 488 I CB 2.349 40.348 38.000 -0.002 0.000 1.273 488 I HN -0.085 nan 8.210 nan 0.000 0.473 489 N N 1.395 120.056 118.700 -0.065 0.000 2.346 489 N HA 0.250 4.990 4.740 -0.000 0.000 0.289 489 N C 0.080 175.514 175.510 -0.127 0.000 1.027 489 N CA -0.643 52.299 53.050 -0.181 0.000 0.864 489 N CB 2.407 40.724 38.487 -0.282 0.000 1.370 489 N HN 0.909 nan 8.380 nan 0.000 0.481 490 K N 2.362 122.562 120.400 -0.334 0.000 2.209 490 K HA -0.053 4.267 4.320 -0.000 0.000 0.204 490 K C 0.506 177.077 176.600 -0.047 0.000 1.048 490 K CA 1.356 57.417 56.287 -0.377 0.000 0.940 490 K CB -0.194 31.623 32.500 -1.138 0.000 0.729 490 K HN 0.285 nan 8.250 nan 0.000 0.451 491 F N 1.903 121.908 119.950 0.092 0.000 2.802 491 F HA 0.095 4.622 4.527 -0.000 0.000 0.300 491 F C 1.265 177.276 175.800 0.352 0.000 1.168 491 F CA 0.069 58.257 58.000 0.313 0.000 1.433 491 F CB -0.318 38.847 39.000 0.276 0.000 1.115 491 F HN 0.095 nan 8.300 nan 0.000 0.582 492 N N -0.733 118.203 118.700 0.393 0.000 2.396 492 N HA -0.103 4.636 4.740 -0.000 0.000 0.180 492 N C -0.502 174.990 175.510 -0.030 0.000 1.028 492 N CA 0.866 54.062 53.050 0.243 0.000 0.893 492 N CB -0.095 38.467 38.487 0.125 0.000 0.967 492 N HN 0.204 nan 8.380 nan 0.000 0.440 493 Y N -1.385 119.036 120.300 0.202 0.000 2.524 493 Y HA 0.357 4.907 4.550 -0.000 0.000 0.347 493 Y C -0.389 175.514 175.900 0.005 0.000 1.005 493 Y CA -1.220 56.902 58.100 0.036 0.000 1.025 493 Y CB 0.893 39.394 38.460 0.068 0.000 1.275 493 Y HN -0.253 nan 8.280 nan 0.000 0.460 494 F N 4.295 124.259 119.950 0.024 0.000 2.518 494 F HA 0.221 4.748 4.527 -0.000 0.000 0.359 494 F C -1.894 173.819 175.800 -0.144 0.000 1.118 494 F CA -2.539 55.365 58.000 -0.160 0.000 1.287 494 F CB -0.091 38.653 39.000 -0.428 0.000 1.132 494 F HN 0.145 nan 8.300 nan 0.000 0.587 495 P HA 0.091 nan 4.420 nan 0.000 0.277 495 P C -0.125 177.097 177.300 -0.131 0.000 1.240 495 P CA -0.342 62.447 63.100 -0.520 0.000 0.798 495 P CB 0.824 31.629 31.700 -1.492 0.000 0.979 496 I N 3.039 123.525 120.570 -0.140 0.000 2.821 496 I HA -0.039 4.131 4.170 -0.000 0.000 0.294 496 I C -1.803 174.034 176.117 -0.467 0.000 1.210 496 I CA -1.210 59.864 61.300 -0.377 0.000 1.430 496 I CB -0.973 36.866 38.000 -0.269 0.000 1.356 496 I HN 0.193 nan 8.210 nan 0.000 0.563 497 P HA 0.057 nan 4.420 nan 0.000 0.269 497 P C 0.530 177.661 177.300 -0.281 0.000 1.209 497 P CA -0.125 62.720 63.100 -0.426 0.000 0.776 497 P CB 0.638 32.072 31.700 -0.443 0.000 0.876 498 A N 3.847 126.560 122.820 -0.178 0.000 1.958 498 A HA -0.278 4.042 4.320 -0.000 0.000 0.221 498 A C 2.117 179.649 177.584 -0.085 0.000 1.178 498 A CA 2.038 54.011 52.037 -0.107 0.000 0.642 498 A CB -1.175 17.785 19.000 -0.067 0.000 0.816 498 A HN 0.603 nan 8.150 nan 0.000 0.453 499 K N -0.564 119.796 120.400 -0.067 0.000 2.063 499 K HA -0.245 4.075 4.320 -0.000 0.000 0.208 499 K C 2.050 178.650 176.600 -0.001 0.000 1.048 499 K CA 1.852 58.128 56.287 -0.018 0.000 0.928 499 K CB -0.124 32.399 32.500 0.038 0.000 0.713 499 K HN 0.472 nan 8.250 nan 0.000 0.442 500 E N 0.859 121.042 120.200 -0.028 0.000 2.072 500 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 500 E C 1.875 178.431 176.600 -0.072 0.000 0.985 500 E CA 1.208 57.589 56.400 -0.031 0.000 0.801 500 E CB -0.191 29.375 29.700 -0.224 0.000 0.750 500 E HN 0.358 nan 8.360 nan 0.000 0.452 501 L N 0.338 121.498 121.223 -0.105 0.000 2.131 501 L HA -0.132 4.208 4.340 -0.000 0.000 0.210 501 L C 2.139 178.972 176.870 -0.062 0.000 1.092 501 L CA 1.578 56.369 54.840 -0.081 0.000 0.759 501 L CB -0.420 41.592 42.059 -0.079 0.000 0.903 501 L HN 0.225 nan 8.230 nan 0.000 0.435 502 D N -0.298 120.068 120.400 -0.056 0.000 2.137 502 D HA -0.156 4.484 4.640 -0.000 0.000 0.202 502 D C 2.131 178.397 176.300 -0.056 0.000 0.970 502 D CA 1.639 55.609 54.000 -0.051 0.000 0.837 502 D CB 0.222 40.995 40.800 -0.045 0.000 0.981 502 D HN 0.269 nan 8.370 nan 0.000 0.475 503 T N -2.569 111.954 114.554 -0.052 0.000 3.043 503 T HA -0.042 4.308 4.350 -0.000 0.000 0.263 503 T C 0.877 175.531 174.700 -0.077 0.000 1.094 503 T CA 0.177 62.241 62.100 -0.060 0.000 1.127 503 T CB -0.116 68.722 68.868 -0.050 0.000 0.905 503 T HN -0.037 nan 8.240 nan 0.000 0.490 504 N N 2.272 120.929 118.700 -0.072 0.000 2.776 504 N HA 0.309 5.049 4.740 -0.000 0.000 0.245 504 N C -2.249 173.210 175.510 -0.086 0.000 1.121 504 N CA -2.599 50.398 53.050 -0.088 0.000 0.852 504 N CB 1.751 40.198 38.487 -0.066 0.000 1.142 504 N HN 0.009 nan 8.380 nan 0.000 0.514 505 P HA -0.042 nan 4.420 nan 0.000 0.230 505 P C 1.074 178.332 177.300 -0.070 0.000 1.158 505 P CA 0.614 63.665 63.100 -0.082 0.000 0.769 505 P CB 0.578 32.224 31.700 -0.090 0.000 0.807 506 L N -1.292 119.886 121.223 -0.075 0.000 2.492 506 L HA 0.067 4.407 4.340 -0.000 0.000 0.223 506 L C 1.432 178.279 176.870 -0.038 0.000 1.132 506 L CA -0.025 54.784 54.840 -0.052 0.000 0.850 506 L CB -0.334 41.697 42.059 -0.048 0.000 0.966 506 L HN 0.002 nan 8.230 nan 0.000 0.454 507 C N 1.963 121.238 119.300 -0.043 0.000 2.464 507 C HA 0.323 4.783 4.460 -0.000 0.000 0.370 507 C C 1.340 176.310 174.990 -0.033 0.000 1.267 507 C CA -0.813 58.185 59.018 -0.034 0.000 1.781 507 C CB -0.282 27.435 27.740 -0.040 0.000 2.431 507 C HN 0.408 nan 8.230 nan 0.000 0.556 508 T N 5.479 120.019 114.554 -0.023 0.000 2.904 508 T HA 0.512 4.862 4.350 -0.000 0.000 0.290 508 T C -2.564 172.127 174.700 -0.014 0.000 1.018 508 T CA -1.307 60.782 62.100 -0.018 0.000 1.075 508 T CB 0.980 69.840 68.868 -0.012 0.000 0.986 508 T HN 0.534 nan 8.240 nan 0.000 0.523 509 P HA 0.232 nan 4.420 nan 0.000 0.271 509 P C -0.153 177.174 177.300 0.046 0.000 1.233 509 P CA -0.415 62.694 63.100 0.015 0.000 0.789 509 P CB 0.256 31.985 31.700 0.048 0.000 0.951 510 S N 1.005 116.748 115.700 0.072 0.000 2.573 510 S HA 0.031 4.501 4.470 -0.000 0.000 0.277 510 S C 0.315 175.038 174.600 0.205 0.000 1.346 510 S CA -0.278 58.004 58.200 0.137 0.000 1.034 510 S CB -0.143 63.156 63.200 0.166 0.000 0.879 510 S HN 0.347 nan 8.310 nan 0.000 0.528 511 E N 0.873 121.156 120.200 0.137 0.000 2.376 511 E HA 0.262 4.612 4.350 -0.000 0.000 0.266 511 E C 1.277 177.917 176.600 0.067 0.000 1.009 511 E CA 0.846 57.289 56.400 0.071 0.000 0.902 511 E CB 0.562 30.273 29.700 0.019 0.000 0.972 511 E HN 0.987 nan 8.360 nan 0.000 0.439 512 G N 2.536 111.310 108.800 -0.044 0.000 2.199 512 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 512 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 512 G C -0.093 174.579 174.900 -0.380 0.000 0.982 512 G CA 0.202 45.157 45.100 -0.243 0.000 0.632 512 G HN 0.471 nan 8.290 nan 0.000 0.529 513 W N 0.000 121.246 121.300 -0.089 0.000 2.388 513 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 513 W CA 0.000 57.298 57.345 -0.079 0.000 1.226 513 W CB 0.000 29.427 29.460 -0.056 0.000 1.126 513 W HN 0.000 nan 8.180 nan 0.000 0.535