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 1s8l_1_A DATA FIRST_RESID 4 DATA SEQUENCE ITGRPEWIWL ALGTALMGLG TLYFLVKGMG VSDPDAKKFY AITTLVPAIA DATA SEQUENCE FTMYLSMLLG YXXXXXXXXX XQNPIYWARY ASWLFTTPLL LLDLALLVDA DATA SEQUENCE DQGTILALVG ADGIMIGTGL VGALTKVYSY RFVWWAISTA AMLYILYVLF DATA SEQUENCE FGFTSKAESM RPEVASTFKV LRNVTVVLWS AYPVVWLIGS EGAGIVPLNI DATA SEQUENCE ETLLFMVLDV SAKVGFGLIL LRSRAIFGE 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 175.784 176.117 -0.555 0.000 1.063 4 I CA 0.000 61.146 61.300 -0.257 0.000 1.566 4 I CB 0.000 37.854 38.000 -0.243 0.000 1.214 5 T N -0.914 113.155 114.554 -0.808 0.000 3.051 5 T HA 0.071 4.421 4.350 0.001 0.000 0.269 5 T C 1.537 175.969 174.700 -0.448 0.000 1.127 5 T CA 1.045 62.459 62.100 -1.144 0.000 1.107 5 T CB -0.598 67.631 68.868 -1.065 0.000 0.898 5 T HN 0.504 nan 8.240 nan 0.000 0.517 6 G N 0.899 109.527 108.800 -0.286 0.000 2.880 6 G HA2 0.136 4.097 3.960 0.001 0.000 0.209 6 G HA3 0.136 4.097 3.960 0.001 0.000 0.209 6 G C 0.677 175.518 174.900 -0.097 0.000 1.157 6 G CA -0.722 44.286 45.100 -0.153 0.000 0.779 6 G HN 0.443 nan 8.290 nan 0.000 0.539 7 R N 0.693 121.148 120.500 -0.075 0.000 2.347 7 R HA 0.212 4.553 4.340 0.001 0.000 0.304 7 R C -1.633 174.655 176.300 -0.020 0.000 1.072 7 R CA -1.567 54.538 56.100 0.008 0.000 0.980 7 R CB 1.049 31.415 30.300 0.111 0.000 0.986 7 R HN -0.023 nan 8.270 nan 0.000 0.448 8 P HA -0.271 nan 4.420 nan 0.000 0.216 8 P C 0.814 177.978 177.300 -0.226 0.000 1.157 8 P CA 1.342 64.317 63.100 -0.208 0.000 0.880 8 P CB 0.235 31.973 31.700 0.062 0.000 0.791 9 E N -2.061 118.206 120.200 0.112 0.000 2.070 9 E HA -0.235 4.116 4.350 0.001 0.000 0.197 9 E C 1.869 178.486 176.600 0.030 0.000 1.004 9 E CA 1.144 57.696 56.400 0.253 0.000 0.805 9 E CB -0.547 29.406 29.700 0.422 0.000 0.744 9 E HN 0.265 nan 8.360 nan 0.000 0.451 10 W N 0.928 121.988 121.300 -0.401 0.000 2.381 10 W HA -0.127 4.534 4.660 0.001 0.000 0.301 10 W C 1.844 178.157 176.519 -0.344 0.000 1.205 10 W CA 1.283 58.261 57.345 -0.613 0.000 1.285 10 W CB -0.110 28.944 29.460 -0.677 0.000 1.133 10 W HN 0.016 nan 8.180 nan 0.000 0.521 11 I N -0.704 119.822 120.570 -0.074 0.000 2.163 11 I HA -0.343 3.827 4.170 0.001 0.000 0.243 11 I C 2.022 177.950 176.117 -0.316 0.000 1.085 11 I CA 1.896 63.040 61.300 -0.260 0.000 1.347 11 I CB -0.881 36.780 38.000 -0.566 0.000 1.044 11 I HN 0.071 nan 8.210 nan 0.000 0.408 12 W N 0.679 121.983 121.300 0.006 0.000 2.374 12 W HA -0.120 4.540 4.660 0.001 0.000 0.288 12 W C 2.383 178.901 176.519 -0.002 0.000 1.218 12 W CA 0.087 57.443 57.345 0.018 0.000 1.245 12 W CB -0.366 29.139 29.460 0.075 0.000 1.126 12 W HN 0.080 nan 8.180 nan 0.000 0.545 13 L N -0.064 121.214 121.223 0.092 0.000 2.109 13 L HA -0.107 4.234 4.340 0.001 0.000 0.207 13 L C 2.693 179.458 176.870 -0.176 0.000 1.086 13 L CA 1.097 55.956 54.840 0.031 0.000 0.760 13 L CB -1.134 40.809 42.059 -0.193 0.000 0.910 13 L HN -0.006 nan 8.230 nan 0.000 0.437 14 A N 0.046 122.596 122.820 -0.450 0.000 1.898 14 A HA -0.196 4.124 4.320 0.001 0.000 0.216 14 A C 2.193 179.667 177.584 -0.183 0.000 1.181 14 A CA 1.388 53.142 52.037 -0.472 0.000 0.620 14 A CB -0.597 17.988 19.000 -0.692 0.000 0.819 14 A HN 0.298 nan 8.150 nan 0.000 0.442 15 L N 0.136 121.305 121.223 -0.089 0.000 2.046 15 L HA -0.005 4.336 4.340 0.001 0.000 0.208 15 L C 2.419 179.261 176.870 -0.046 0.000 1.077 15 L CA 2.284 57.121 54.840 -0.005 0.000 0.747 15 L CB -1.018 41.112 42.059 0.118 0.000 0.896 15 L HN 0.306 nan 8.230 nan 0.000 0.432 16 G N -1.987 106.747 108.800 -0.110 0.000 2.422 16 G HA2 -0.254 3.707 3.960 0.001 0.000 0.218 16 G HA3 -0.254 3.707 3.960 0.001 0.000 0.218 16 G C 1.436 176.136 174.900 -0.334 0.000 1.146 16 G CA 1.218 46.091 45.100 -0.377 0.000 0.769 16 G HN 0.435 nan 8.290 nan 0.000 0.547 17 T N 1.632 116.089 114.554 -0.161 0.000 2.708 17 T HA 0.006 4.356 4.350 0.001 0.000 0.266 17 T C 2.832 177.623 174.700 0.153 0.000 1.037 17 T CA 1.576 63.681 62.100 0.008 0.000 1.146 17 T CB -0.392 68.443 68.868 -0.055 0.000 0.865 17 T HN 0.375 nan 8.240 nan 0.000 0.435 18 A N 1.294 124.146 122.820 0.053 0.000 1.877 18 A HA 0.019 4.339 4.320 0.001 0.000 0.216 18 A C 2.326 179.921 177.584 0.018 0.000 1.186 18 A CA 1.208 53.279 52.037 0.056 0.000 0.620 18 A CB -0.857 18.154 19.000 0.019 0.000 0.822 18 A HN 0.474 nan 8.150 nan 0.000 0.443 19 L N -1.136 120.078 121.223 -0.016 0.000 2.046 19 L HA -0.190 4.150 4.340 0.001 0.000 0.208 19 L C 2.780 179.622 176.870 -0.046 0.000 1.077 19 L CA 1.029 55.846 54.840 -0.038 0.000 0.747 19 L CB -0.552 41.481 42.059 -0.044 0.000 0.896 19 L HN 0.328 nan 8.230 nan 0.000 0.432 20 M N -0.287 119.307 119.600 -0.010 0.000 2.175 20 M HA -0.057 4.424 4.480 0.001 0.000 0.264 20 M C 2.377 178.665 176.300 -0.019 0.000 1.063 20 M CA 1.689 57.008 55.300 0.032 0.000 1.119 20 M CB -1.674 31.009 32.600 0.138 0.000 1.377 20 M HN 0.285 nan 8.290 nan 0.000 0.415 21 G N 0.102 108.890 108.800 -0.019 0.000 2.404 21 G HA2 -0.168 3.792 3.960 0.001 0.000 0.215 21 G HA3 -0.168 3.792 3.960 0.001 0.000 0.215 21 G C 1.708 176.441 174.900 -0.278 0.000 1.174 21 G CA 0.327 45.177 45.100 -0.416 0.000 0.780 21 G HN 0.378 nan 8.290 nan 0.000 0.537 22 L N 0.624 121.755 121.223 -0.155 0.000 2.012 22 L HA -0.026 4.315 4.340 0.001 0.000 0.210 22 L C 3.017 179.792 176.870 -0.157 0.000 1.073 22 L CA 1.564 56.331 54.840 -0.121 0.000 0.748 22 L CB -0.520 41.490 42.059 -0.082 0.000 0.891 22 L HN 0.327 nan 8.230 nan 0.000 0.431 23 G N -1.630 107.029 108.800 -0.234 0.000 2.418 23 G HA2 -0.253 3.707 3.960 0.001 0.000 0.217 23 G HA3 -0.253 3.707 3.960 0.001 0.000 0.217 23 G C 1.439 175.923 174.900 -0.694 0.000 1.158 23 G CA 1.158 45.965 45.100 -0.488 0.000 0.771 23 G HN 0.352 nan 8.290 nan 0.000 0.545 24 T N 1.414 115.741 114.554 -0.379 0.000 2.652 24 T HA -0.121 4.230 4.350 0.001 0.000 0.267 24 T C 2.303 176.940 174.700 -0.106 0.000 1.039 24 T CA 1.108 63.092 62.100 -0.194 0.000 1.153 24 T CB -0.235 68.547 68.868 -0.143 0.000 0.863 24 T HN 0.036 nan 8.240 nan 0.000 0.428 25 L N -0.028 121.120 121.223 -0.125 0.000 2.083 25 L HA 0.009 4.349 4.340 0.001 0.000 0.209 25 L C 2.109 178.992 176.870 0.022 0.000 1.083 25 L CA 1.428 56.236 54.840 -0.052 0.000 0.752 25 L CB -1.201 40.815 42.059 -0.070 0.000 0.899 25 L HN 0.325 nan 8.230 nan 0.000 0.433 26 Y N -0.586 119.660 120.300 -0.090 0.000 2.200 26 Y HA -0.241 4.309 4.550 0.001 0.000 0.290 26 Y C 2.385 178.417 175.900 0.220 0.000 1.137 26 Y CA 1.302 59.412 58.100 0.017 0.000 1.163 26 Y CB -0.525 37.919 38.460 -0.027 0.000 0.988 26 Y HN 0.124 nan 8.280 nan 0.000 0.518 27 F N -0.826 119.135 119.950 0.017 0.000 2.134 27 F HA -0.275 4.253 4.527 0.001 0.000 0.299 27 F C 2.449 178.249 175.800 0.001 0.000 1.097 27 F CA 0.713 58.734 58.000 0.035 0.000 1.264 27 F CB -0.471 38.623 39.000 0.157 0.000 1.001 27 F HN 0.105 nan 8.300 nan 0.000 0.479 28 L N -0.136 121.188 121.223 0.169 0.000 2.012 28 L HA -0.230 4.110 4.340 0.001 0.000 0.210 28 L C 2.528 179.371 176.870 -0.044 0.000 1.073 28 L CA 1.005 55.878 54.840 0.055 0.000 0.748 28 L CB -0.389 41.688 42.059 0.031 0.000 0.891 28 L HN 0.019 nan 8.230 nan 0.000 0.431 29 V N -0.396 119.476 119.914 -0.070 0.000 2.427 29 V HA -0.297 3.824 4.120 0.001 0.000 0.248 29 V C 2.518 178.509 176.094 -0.170 0.000 1.051 29 V CA 1.970 64.209 62.300 -0.101 0.000 1.048 29 V CB -0.256 31.531 31.823 -0.061 0.000 0.666 29 V HN 0.444 nan 8.190 nan 0.000 0.456 30 K N -0.398 119.849 120.400 -0.255 0.000 2.148 30 K HA -0.080 4.241 4.320 0.001 0.000 0.204 30 K C 1.957 178.340 176.600 -0.362 0.000 1.050 30 K CA 1.370 57.516 56.287 -0.235 0.000 0.942 30 K CB -0.492 31.879 32.500 -0.215 0.000 0.724 30 K HN 0.588 nan 8.250 nan 0.000 0.446 31 G N 1.660 110.122 108.800 -0.564 0.000 2.511 31 G HA2 -0.100 3.861 3.960 0.001 0.000 0.217 31 G HA3 -0.100 3.861 3.960 0.001 0.000 0.217 31 G C 0.812 175.397 174.900 -0.524 0.000 1.133 31 G CA 0.198 44.634 45.100 -1.106 0.000 0.792 31 G HN 0.376 nan 8.290 nan 0.000 0.539 32 M N 0.010 119.442 119.600 -0.281 0.000 2.252 32 M HA 0.455 4.936 4.480 0.001 0.000 0.348 32 M C 1.155 177.376 176.300 -0.132 0.000 1.334 32 M CA 1.099 56.304 55.300 -0.159 0.000 1.071 32 M CB 0.836 33.377 32.600 -0.098 0.000 1.763 32 M HN 0.434 nan 8.290 nan 0.000 0.452 33 G N 2.817 111.563 108.800 -0.090 0.000 2.358 33 G HA2 -0.221 3.740 3.960 0.001 0.000 0.224 33 G HA3 -0.221 3.740 3.960 0.001 0.000 0.224 33 G C 0.009 174.890 174.900 -0.031 0.000 1.073 33 G CA -0.018 45.052 45.100 -0.050 0.000 0.635 33 G HN 0.810 nan 8.290 nan 0.000 0.509 34 V N 2.921 122.795 119.914 -0.066 0.000 2.509 34 V HA 0.334 4.455 4.120 0.001 0.000 0.297 34 V C 1.718 177.830 176.094 0.030 0.000 1.014 34 V CA 1.528 63.836 62.300 0.012 0.000 1.127 34 V CB 1.205 32.986 31.823 -0.070 0.000 0.925 34 V HN 1.021 nan 8.190 nan 0.000 0.480 35 S N 2.007 117.761 115.700 0.090 0.000 2.497 35 S HA 0.043 4.513 4.470 0.001 0.000 0.221 35 S C 0.599 175.258 174.600 0.099 0.000 1.037 35 S CA -0.061 58.182 58.200 0.073 0.000 0.920 35 S CB -0.145 63.090 63.200 0.059 0.000 0.800 35 S HN 0.778 nan 8.310 nan 0.000 0.505 36 D N 3.851 124.355 120.400 0.174 0.000 2.520 36 D HA 0.176 4.817 4.640 0.001 0.000 0.243 36 D C -1.535 174.826 176.300 0.103 0.000 1.160 36 D CA -1.278 52.832 54.000 0.183 0.000 0.877 36 D CB 0.938 41.962 40.800 0.373 0.000 1.150 36 D HN 0.013 nan 8.370 nan 0.000 0.494 37 P HA -0.159 nan 4.420 nan 0.000 0.215 37 P C 0.589 177.916 177.300 0.046 0.000 1.163 37 P CA 1.137 64.268 63.100 0.052 0.000 0.894 37 P CB 0.180 31.906 31.700 0.044 0.000 0.791 38 D N -0.983 119.454 120.400 0.062 0.000 2.117 38 D HA -0.128 4.512 4.640 0.001 0.000 0.197 38 D C 2.037 178.420 176.300 0.139 0.000 0.987 38 D CA 1.596 55.645 54.000 0.081 0.000 0.829 38 D CB -1.020 39.857 40.800 0.128 0.000 0.961 38 D HN 0.051 nan 8.370 nan 0.000 0.460 39 A N 1.065 123.901 122.820 0.028 0.000 1.902 39 A HA -0.206 4.114 4.320 0.001 0.000 0.217 39 A C 2.013 179.691 177.584 0.157 0.000 1.181 39 A CA 1.338 53.331 52.037 -0.073 0.000 0.623 39 A CB -0.319 18.351 19.000 -0.549 0.000 0.818 39 A HN 0.018 nan 8.150 nan 0.000 0.443 40 K N 0.198 120.673 120.400 0.125 0.000 2.103 40 K HA -0.158 4.163 4.320 0.001 0.000 0.207 40 K C 1.881 178.549 176.600 0.114 0.000 1.048 40 K CA 1.644 58.014 56.287 0.138 0.000 0.930 40 K CB -0.297 32.241 32.500 0.064 0.000 0.716 40 K HN 0.572 nan 8.250 nan 0.000 0.444 41 K N -0.314 120.104 120.400 0.028 0.000 2.057 41 K HA -0.079 4.242 4.320 0.001 0.000 0.206 41 K C 2.209 178.735 176.600 -0.124 0.000 1.050 41 K CA 1.300 57.531 56.287 -0.093 0.000 0.935 41 K CB -0.227 32.129 32.500 -0.239 0.000 0.715 41 K HN 0.040 nan 8.250 nan 0.000 0.439 42 F N -0.318 119.594 119.950 -0.062 0.000 2.186 42 F HA -0.159 4.369 4.527 0.001 0.000 0.299 42 F C 2.084 177.791 175.800 -0.154 0.000 1.090 42 F CA 1.055 58.976 58.000 -0.132 0.000 1.307 42 F CB -0.375 38.474 39.000 -0.253 0.000 1.019 42 F HN -0.009 nan 8.300 nan 0.000 0.489 43 Y N -0.114 120.238 120.300 0.086 0.000 2.242 43 Y HA -0.175 4.376 4.550 0.001 0.000 0.291 43 Y C 2.441 178.368 175.900 0.044 0.000 1.137 43 Y CA 0.938 59.051 58.100 0.022 0.000 1.181 43 Y CB -0.976 37.480 38.460 -0.007 0.000 0.989 43 Y HN 0.016 nan 8.280 nan 0.000 0.527 44 A N 0.067 122.999 122.820 0.187 0.000 1.858 44 A HA -0.168 4.153 4.320 0.001 0.000 0.216 44 A C 2.301 179.955 177.584 0.117 0.000 1.190 44 A CA 1.762 53.876 52.037 0.127 0.000 0.617 44 A CB -0.995 18.049 19.000 0.075 0.000 0.827 44 A HN 0.440 nan 8.150 nan 0.000 0.443 45 I N -0.404 120.216 120.570 0.083 0.000 2.202 45 I HA -0.204 3.967 4.170 0.001 0.000 0.242 45 I C 2.448 178.650 176.117 0.141 0.000 1.091 45 I CA 1.831 63.187 61.300 0.093 0.000 1.368 45 I CB -0.426 37.605 38.000 0.052 0.000 1.058 45 I HN 0.296 nan 8.210 nan 0.000 0.410 46 T N -0.369 114.265 114.554 0.132 0.000 2.915 46 T HA -0.132 4.219 4.350 0.001 0.000 0.269 46 T C 1.750 176.602 174.700 0.254 0.000 1.071 46 T CA 1.666 63.848 62.100 0.137 0.000 1.132 46 T CB -0.247 68.591 68.868 -0.051 0.000 0.878 46 T HN 0.352 nan 8.240 nan 0.000 0.479 47 T N 1.882 116.602 114.554 0.276 0.000 2.937 47 T HA 0.224 4.574 4.350 0.001 0.000 0.260 47 T C 1.863 176.734 174.700 0.286 0.000 1.051 47 T CA 0.189 62.528 62.100 0.397 0.000 1.141 47 T CB -0.198 68.862 68.868 0.321 0.000 0.879 47 T HN 0.197 nan 8.240 nan 0.000 0.459 48 L N 1.394 122.748 121.223 0.218 0.000 2.083 48 L HA -0.095 4.246 4.340 0.001 0.000 0.209 48 L C 2.414 179.405 176.870 0.202 0.000 1.083 48 L CA 1.251 56.202 54.840 0.185 0.000 0.752 48 L CB -0.455 41.698 42.059 0.157 0.000 0.899 48 L HN 0.137 nan 8.230 nan 0.000 0.433 49 V N 1.344 121.390 119.914 0.220 0.000 2.231 49 V HA -0.222 3.899 4.120 0.001 0.000 0.248 49 V C -0.269 175.962 176.094 0.229 0.000 1.054 49 V CA 2.541 64.973 62.300 0.220 0.000 1.015 49 V CB -2.004 29.946 31.823 0.212 0.000 0.638 49 V HN 0.428 nan 8.190 nan 0.000 0.444 50 P HA -0.059 nan 4.420 nan 0.000 0.225 50 P C 1.434 178.854 177.300 0.200 0.000 1.156 50 P CA 1.788 65.013 63.100 0.208 0.000 0.787 50 P CB 0.049 31.843 31.700 0.157 0.000 0.802 51 A N 0.285 123.219 122.820 0.190 0.000 1.930 51 A HA -0.098 4.222 4.320 0.001 0.000 0.217 51 A C 2.313 180.038 177.584 0.235 0.000 1.175 51 A CA 1.040 53.193 52.037 0.193 0.000 0.627 51 A CB -1.425 17.665 19.000 0.149 0.000 0.815 51 A HN 0.100 nan 8.150 nan 0.000 0.443 52 I N -0.269 120.412 120.570 0.185 0.000 2.202 52 I HA -0.258 3.913 4.170 0.001 0.000 0.242 52 I C 2.955 179.149 176.117 0.129 0.000 1.091 52 I CA 1.053 62.427 61.300 0.123 0.000 1.368 52 I CB -0.282 37.789 38.000 0.118 0.000 1.058 52 I HN 0.348 nan 8.210 nan 0.000 0.410 53 A N 0.508 123.448 122.820 0.201 0.000 1.933 53 A HA -0.257 4.064 4.320 0.001 0.000 0.218 53 A C 2.246 180.013 177.584 0.306 0.000 1.175 53 A CA 1.394 53.590 52.037 0.266 0.000 0.628 53 A CB -0.970 18.212 19.000 0.302 0.000 0.814 53 A HN 0.507 nan 8.150 nan 0.000 0.444 54 F N 1.229 121.251 119.950 0.120 0.000 2.102 54 F HA -0.166 4.362 4.527 0.001 0.000 0.298 54 F C 2.404 178.251 175.800 0.079 0.000 1.105 54 F CA 2.298 60.349 58.000 0.084 0.000 1.239 54 F CB -0.556 38.467 39.000 0.039 0.000 0.991 54 F HN 0.194 nan 8.300 nan 0.000 0.474 55 T N 1.469 116.000 114.554 -0.037 0.000 2.720 55 T HA -0.208 4.142 4.350 0.001 0.000 0.268 55 T C 1.980 176.567 174.700 -0.188 0.000 1.037 55 T CA 1.738 63.737 62.100 -0.169 0.000 1.144 55 T CB -0.210 68.648 68.868 -0.015 0.000 0.864 55 T HN 0.190 nan 8.240 nan 0.000 0.444 56 M N -0.132 119.405 119.600 -0.105 0.000 2.099 56 M HA 0.015 4.495 4.480 0.001 0.000 0.262 56 M C 2.097 178.287 176.300 -0.184 0.000 1.067 56 M CA 1.525 56.736 55.300 -0.147 0.000 1.124 56 M CB -1.205 31.309 32.600 -0.145 0.000 1.353 56 M HN 0.296 nan 8.290 nan 0.000 0.410 57 Y N 0.279 120.481 120.300 -0.164 0.000 2.224 57 Y HA -0.163 4.387 4.550 0.001 0.000 0.289 57 Y C 2.466 178.216 175.900 -0.249 0.000 1.146 57 Y CA 1.204 59.206 58.100 -0.164 0.000 1.182 57 Y CB -0.340 38.058 38.460 -0.103 0.000 0.983 57 Y HN 0.137 nan 8.280 nan 0.000 0.524 58 L N -0.475 120.612 121.223 -0.226 0.000 2.017 58 L HA -0.254 4.087 4.340 0.001 0.000 0.208 58 L C 2.566 179.310 176.870 -0.210 0.000 1.073 58 L CA 2.084 56.734 54.840 -0.316 0.000 0.745 58 L CB -0.671 41.049 42.059 -0.565 0.000 0.894 58 L HN 0.381 nan 8.230 nan 0.000 0.432 59 S N -0.669 114.914 115.700 -0.195 0.000 2.399 59 S HA -0.253 4.217 4.470 0.001 0.000 0.231 59 S C 1.927 176.450 174.600 -0.130 0.000 1.022 59 S CA 1.290 59.405 58.200 -0.142 0.000 0.983 59 S CB -0.435 62.684 63.200 -0.135 0.000 0.803 59 S HN 0.406 nan 8.310 nan 0.000 0.480 60 M N 0.777 120.275 119.600 -0.170 0.000 2.117 60 M HA 0.034 4.515 4.480 0.001 0.000 0.262 60 M C 2.268 178.509 176.300 -0.098 0.000 1.065 60 M CA 1.382 56.576 55.300 -0.177 0.000 1.114 60 M CB -0.572 31.867 32.600 -0.268 0.000 1.361 60 M HN 0.333 nan 8.290 nan 0.000 0.408 61 L N -0.022 121.118 121.223 -0.139 0.000 2.056 61 L HA -0.209 4.132 4.340 0.001 0.000 0.207 61 L C 2.298 179.186 176.870 0.030 0.000 1.078 61 L CA 1.088 55.840 54.840 -0.145 0.000 0.749 61 L CB -0.453 41.435 42.059 -0.285 0.000 0.901 61 L HN 0.345 nan 8.230 nan 0.000 0.433 62 L N -0.820 120.398 121.223 -0.009 0.000 2.141 62 L HA -0.109 4.231 4.340 0.001 0.000 0.209 62 L C 2.418 179.315 176.870 0.044 0.000 1.094 62 L CA 1.217 56.072 54.840 0.026 0.000 0.763 62 L CB -0.798 41.252 42.059 -0.016 0.000 0.908 62 L HN 0.294 nan 8.230 nan 0.000 0.437 63 G N -1.918 106.893 108.800 0.018 0.000 2.777 63 G HA2 -0.138 3.823 3.960 0.001 0.000 0.211 63 G HA3 -0.138 3.823 3.960 0.001 0.000 0.211 63 G C 0.541 175.460 174.900 0.033 0.000 1.149 63 G CA -0.195 44.907 45.100 0.003 0.000 0.785 63 G HN 0.154 nan 8.290 nan 0.000 0.536 76 N N 3.758 122.466 118.700 0.014 0.000 2.413 76 N HA -0.104 4.637 4.740 0.001 0.000 0.282 76 N C -2.011 173.461 175.510 -0.063 0.000 1.368 76 N CA 0.256 53.294 53.050 -0.019 0.000 0.627 76 N CB 0.368 38.866 38.487 0.018 0.000 0.899 76 N HN 0.509 nan 8.380 nan 0.000 0.517 77 P HA -0.179 nan 4.420 nan 0.000 0.223 77 P C 1.542 178.838 177.300 -0.006 0.000 1.144 77 P CA 0.717 63.897 63.100 0.133 0.000 0.783 77 P CB 0.112 31.911 31.700 0.164 0.000 0.771 78 I N -0.955 119.500 120.570 -0.193 0.000 2.264 78 I HA -0.270 3.900 4.170 0.001 0.000 0.248 78 I C 1.893 177.759 176.117 -0.419 0.000 1.111 78 I CA 1.572 62.674 61.300 -0.329 0.000 1.382 78 I CB -0.306 37.399 38.000 -0.491 0.000 1.060 78 I HN -0.113 nan 8.210 nan 0.000 0.418 79 Y N -1.159 118.999 120.300 -0.236 0.000 2.616 79 Y HA -0.159 4.391 4.550 0.001 0.000 0.296 79 Y C 1.881 177.565 175.900 -0.360 0.000 1.154 79 Y CA 0.516 58.403 58.100 -0.355 0.000 1.325 79 Y CB -0.354 37.867 38.460 -0.398 0.000 1.007 79 Y HN 0.246 nan 8.280 nan 0.000 0.542 80 W N -0.581 120.733 121.300 0.023 0.000 2.465 80 W HA -0.116 4.544 4.660 0.001 0.000 0.268 80 W C 2.378 178.854 176.519 -0.072 0.000 1.242 80 W CA 0.642 58.000 57.345 0.021 0.000 1.248 80 W CB -0.026 29.420 29.460 -0.023 0.000 1.118 80 W HN -0.018 nan 8.180 nan 0.000 0.587 81 A N 0.352 123.190 122.820 0.030 0.000 1.929 81 A HA -0.158 4.162 4.320 0.001 0.000 0.216 81 A C 1.932 179.379 177.584 -0.228 0.000 1.176 81 A CA 1.446 53.424 52.037 -0.100 0.000 0.628 81 A CB -0.672 18.229 19.000 -0.165 0.000 0.816 81 A HN 0.296 nan 8.150 nan 0.000 0.444 82 R N -1.947 118.331 120.500 -0.370 0.000 2.092 82 R HA -0.132 4.209 4.340 0.001 0.000 0.231 82 R C 1.865 177.615 176.300 -0.916 0.000 1.119 82 R CA 1.567 57.268 56.100 -0.665 0.000 0.970 82 R CB -0.396 29.441 30.300 -0.771 0.000 0.864 82 R HN 0.623 nan 8.270 nan 0.000 0.440 83 Y N -0.042 119.830 120.300 -0.713 0.000 2.224 83 Y HA -0.179 4.371 4.550 0.001 0.000 0.289 83 Y C 2.372 178.189 175.900 -0.139 0.000 1.146 83 Y CA 1.167 58.961 58.100 -0.511 0.000 1.182 83 Y CB -0.002 38.439 38.460 -0.031 0.000 0.983 83 Y HN 0.269 nan 8.280 nan 0.000 0.524 84 A N -0.584 122.287 122.820 0.086 0.000 1.969 84 A HA -0.190 4.131 4.320 0.001 0.000 0.218 84 A C 2.337 179.985 177.584 0.107 0.000 1.169 84 A CA 1.710 53.822 52.037 0.124 0.000 0.635 84 A CB -0.948 18.059 19.000 0.012 0.000 0.810 84 A HN 0.494 nan 8.150 nan 0.000 0.445 85 S N -1.603 114.076 115.700 -0.036 0.000 2.406 85 S HA -0.161 4.310 4.470 0.001 0.000 0.228 85 S C 1.728 176.493 174.600 0.275 0.000 1.020 85 S CA 1.010 59.241 58.200 0.052 0.000 0.965 85 S CB -0.611 62.598 63.200 0.014 0.000 0.798 85 S HN 0.643 nan 8.310 nan 0.000 0.488 86 W N 1.585 122.909 121.300 0.040 0.000 2.381 86 W HA 0.174 4.835 4.660 0.001 0.000 0.301 86 W C 2.228 178.763 176.519 0.028 0.000 1.205 86 W CA -0.107 57.208 57.345 -0.050 0.000 1.285 86 W CB -1.495 27.882 29.460 -0.139 0.000 1.133 86 W HN 0.396 nan 8.180 nan 0.000 0.521 87 L N -0.517 120.932 121.223 0.376 0.000 2.042 87 L HA -0.209 4.131 4.340 0.001 0.000 0.210 87 L C 2.168 179.179 176.870 0.234 0.000 1.076 87 L CA 2.042 57.050 54.840 0.280 0.000 0.749 87 L CB -1.098 41.147 42.059 0.311 0.000 0.893 87 L HN -0.192 nan 8.230 nan 0.000 0.432 88 F N -0.520 119.487 119.950 0.094 0.000 2.219 88 F HA -0.035 4.493 4.527 0.001 0.000 0.294 88 F C 2.635 178.487 175.800 0.086 0.000 1.086 88 F CA 1.430 59.479 58.000 0.082 0.000 1.330 88 F CB -1.307 37.741 39.000 0.080 0.000 1.047 88 F HN 0.260 nan 8.300 nan 0.000 0.495 89 T N -3.154 111.576 114.554 0.293 0.000 2.937 89 T HA -0.111 4.239 4.350 0.001 0.000 0.260 89 T C 2.070 176.839 174.700 0.115 0.000 1.051 89 T CA 1.397 63.612 62.100 0.190 0.000 1.141 89 T CB -1.147 67.832 68.868 0.185 0.000 0.879 89 T HN 0.312 nan 8.240 nan 0.000 0.459 90 T N 1.156 115.742 114.554 0.053 0.000 2.684 90 T HA -0.044 4.306 4.350 0.001 0.000 0.267 90 T C -0.123 174.688 174.700 0.185 0.000 1.036 90 T CA 1.303 63.422 62.100 0.031 0.000 1.148 90 T CB -1.844 66.899 68.868 -0.209 0.000 0.863 90 T HN 0.377 nan 8.240 nan 0.000 0.436 91 P HA 0.074 nan 4.420 nan 0.000 0.219 91 P C 1.767 179.132 177.300 0.108 0.000 1.150 91 P CA 0.745 63.913 63.100 0.113 0.000 0.814 91 P CB -0.251 31.483 31.700 0.058 0.000 0.787 92 L N -1.073 120.215 121.223 0.107 0.000 2.093 92 L HA -0.098 4.242 4.340 0.001 0.000 0.208 92 L C 2.783 179.714 176.870 0.103 0.000 1.085 92 L CA 1.073 55.974 54.840 0.102 0.000 0.755 92 L CB -0.895 41.235 42.059 0.119 0.000 0.904 92 L HN -0.105 nan 8.230 nan 0.000 0.435 93 L N -0.639 120.639 121.223 0.092 0.000 2.141 93 L HA -0.190 4.151 4.340 0.001 0.000 0.209 93 L C 2.414 179.326 176.870 0.070 0.000 1.094 93 L CA 0.949 55.788 54.840 -0.001 0.000 0.763 93 L CB -0.277 41.743 42.059 -0.065 0.000 0.908 93 L HN 0.262 nan 8.230 nan 0.000 0.437 94 L N -0.879 120.414 121.223 0.118 0.000 2.109 94 L HA -0.186 4.154 4.340 0.001 0.000 0.207 94 L C 2.434 179.402 176.870 0.164 0.000 1.086 94 L CA 0.922 55.826 54.840 0.107 0.000 0.760 94 L CB -0.314 41.806 42.059 0.101 0.000 0.910 94 L HN 0.263 nan 8.230 nan 0.000 0.437 95 L N -0.492 120.811 121.223 0.132 0.000 2.083 95 L HA -0.234 4.107 4.340 0.001 0.000 0.209 95 L C 2.278 179.214 176.870 0.109 0.000 1.083 95 L CA 1.042 55.943 54.840 0.102 0.000 0.752 95 L CB -0.454 41.639 42.059 0.057 0.000 0.899 95 L HN 0.273 nan 8.230 nan 0.000 0.433 96 D N 0.166 120.662 120.400 0.159 0.000 2.092 96 D HA -0.187 4.454 4.640 0.001 0.000 0.193 96 D C 2.335 178.845 176.300 0.351 0.000 0.994 96 D CA 1.341 55.490 54.000 0.248 0.000 0.828 96 D CB -0.089 40.944 40.800 0.388 0.000 0.963 96 D HN 0.201 nan 8.370 nan 0.000 0.450 97 L N 0.196 121.654 121.223 0.391 0.000 2.083 97 L HA -0.137 4.204 4.340 0.001 0.000 0.209 97 L C 2.554 179.649 176.870 0.374 0.000 1.083 97 L CA 1.061 56.181 54.840 0.466 0.000 0.752 97 L CB -0.423 41.946 42.059 0.518 0.000 0.899 97 L HN -0.009 nan 8.230 nan 0.000 0.433 98 A N 0.004 123.019 122.820 0.324 0.000 1.902 98 A HA -0.214 4.107 4.320 0.001 0.000 0.217 98 A C 2.201 179.751 177.584 -0.057 0.000 1.181 98 A CA 1.481 53.572 52.037 0.090 0.000 0.623 98 A CB -0.621 18.466 19.000 0.145 0.000 0.818 98 A HN 0.306 nan 8.150 nan 0.000 0.443 99 L N -0.480 120.744 121.223 0.002 0.000 2.083 99 L HA -0.062 4.279 4.340 0.001 0.000 0.209 99 L C 2.230 179.153 176.870 0.088 0.000 1.083 99 L CA 1.362 56.160 54.840 -0.071 0.000 0.752 99 L CB -0.367 41.502 42.059 -0.317 0.000 0.899 99 L HN 0.425 nan 8.230 nan 0.000 0.433 100 L N -0.727 120.649 121.223 0.254 0.000 2.046 100 L HA -0.133 4.208 4.340 0.001 0.000 0.208 100 L C 2.029 178.888 176.870 -0.017 0.000 1.077 100 L CA 1.821 56.812 54.840 0.251 0.000 0.747 100 L CB -0.182 42.011 42.059 0.223 0.000 0.896 100 L HN 0.383 nan 8.230 nan 0.000 0.432 101 V N -4.120 115.671 119.914 -0.204 0.000 3.596 101 V HA 0.150 4.271 4.120 0.001 0.000 0.289 101 V C -0.029 175.865 176.094 -0.335 0.000 1.336 101 V CA -0.044 62.021 62.300 -0.391 0.000 1.137 101 V CB -0.407 30.956 31.823 -0.767 0.000 0.966 101 V HN 0.427 nan 8.190 nan 0.000 0.428 102 D N 0.938 121.207 120.400 -0.219 0.000 2.689 102 D HA -0.150 4.491 4.640 0.001 0.000 0.237 102 D C 0.585 176.747 176.300 -0.230 0.000 1.148 102 D CA 1.213 55.108 54.000 -0.174 0.000 0.656 102 D CB -1.327 39.398 40.800 -0.125 0.000 1.050 102 D HN 1.059 nan 8.370 nan 0.000 0.426 103 A N 0.943 123.570 122.820 -0.320 0.000 2.425 103 A HA 0.430 4.750 4.320 0.001 0.000 0.242 103 A C 0.602 178.097 177.584 -0.148 0.000 1.077 103 A CA 0.013 51.852 52.037 -0.330 0.000 0.781 103 A CB 0.447 19.152 19.000 -0.491 0.000 1.020 103 A HN 0.375 nan 8.150 nan 0.000 0.494 104 D N 0.859 121.201 120.400 -0.096 0.000 2.344 104 D HA 0.211 4.852 4.640 0.001 0.000 0.244 104 D C 0.771 177.067 176.300 -0.007 0.000 1.134 104 D CA -0.520 53.455 54.000 -0.042 0.000 0.930 104 D CB 0.585 41.371 40.800 -0.024 0.000 1.175 104 D HN 0.392 nan 8.370 nan 0.000 0.437 105 Q N 1.403 121.203 119.800 -0.001 0.000 2.135 105 Q HA -0.100 4.241 4.340 0.001 0.000 0.204 105 Q C 2.208 178.230 176.000 0.036 0.000 0.981 105 Q CA 1.742 57.554 55.803 0.015 0.000 0.856 105 Q CB -0.731 28.012 28.738 0.007 0.000 0.902 105 Q HN 0.837 nan 8.270 nan 0.000 0.425 106 G N 0.814 109.636 108.800 0.037 0.000 2.446 106 G HA2 -0.293 3.667 3.960 0.001 0.000 0.217 106 G HA3 -0.293 3.667 3.960 0.001 0.000 0.217 106 G C 1.596 176.548 174.900 0.087 0.000 1.168 106 G CA 1.846 46.978 45.100 0.053 0.000 0.771 106 G HN 0.539 nan 8.290 nan 0.000 0.551 107 T N -0.426 114.190 114.554 0.102 0.000 2.857 107 T HA 0.060 4.411 4.350 0.001 0.000 0.266 107 T C 2.406 177.213 174.700 0.179 0.000 1.048 107 T CA 0.947 63.145 62.100 0.163 0.000 1.139 107 T CB -0.247 68.741 68.868 0.200 0.000 0.874 107 T HN 0.251 nan 8.240 nan 0.000 0.455 108 I N 1.017 121.673 120.570 0.144 0.000 2.179 108 I HA -0.106 4.065 4.170 0.001 0.000 0.242 108 I C 2.604 178.789 176.117 0.114 0.000 1.088 108 I CA 1.317 62.700 61.300 0.139 0.000 1.357 108 I CB -0.439 37.616 38.000 0.091 0.000 1.051 108 I HN 0.211 nan 8.210 nan 0.000 0.409 109 L N 0.483 121.759 121.223 0.089 0.000 2.083 109 L HA -0.211 4.129 4.340 0.001 0.000 0.209 109 L C 2.831 179.756 176.870 0.092 0.000 1.083 109 L CA 1.332 56.216 54.840 0.073 0.000 0.752 109 L CB -0.660 41.429 42.059 0.051 0.000 0.899 109 L HN 0.253 nan 8.230 nan 0.000 0.433 110 A N -0.077 122.820 122.820 0.127 0.000 1.898 110 A HA -0.150 4.170 4.320 0.001 0.000 0.216 110 A C 2.251 179.981 177.584 0.244 0.000 1.181 110 A CA 1.294 53.433 52.037 0.171 0.000 0.620 110 A CB -0.606 18.539 19.000 0.242 0.000 0.819 110 A HN 0.337 nan 8.150 nan 0.000 0.442 111 L N 0.014 121.372 121.223 0.225 0.000 2.017 111 L HA -0.171 4.169 4.340 0.001 0.000 0.208 111 L C 2.719 179.681 176.870 0.153 0.000 1.073 111 L CA 1.707 56.660 54.840 0.188 0.000 0.745 111 L CB -0.623 41.498 42.059 0.105 0.000 0.894 111 L HN 0.467 nan 8.230 nan 0.000 0.432 112 V N -2.945 117.040 119.914 0.118 0.000 2.626 112 V HA -0.035 4.086 4.120 0.001 0.000 0.252 112 V C 2.263 178.401 176.094 0.073 0.000 1.067 112 V CA 1.640 63.994 62.300 0.089 0.000 1.081 112 V CB -1.479 30.382 31.823 0.063 0.000 0.686 112 V HN 0.386 nan 8.190 nan 0.000 0.468 113 G N 0.127 108.972 108.800 0.075 0.000 2.402 113 G HA2 -0.079 3.882 3.960 0.001 0.000 0.216 113 G HA3 -0.079 3.882 3.960 0.001 0.000 0.216 113 G C 1.721 176.652 174.900 0.051 0.000 1.162 113 G CA 1.068 46.196 45.100 0.047 0.000 0.777 113 G HN 0.847 nan 8.290 nan 0.000 0.539 114 A N 0.781 123.657 122.820 0.092 0.000 1.930 114 A HA -0.025 4.296 4.320 0.001 0.000 0.217 114 A C 2.006 179.652 177.584 0.104 0.000 1.175 114 A CA 2.090 54.191 52.037 0.105 0.000 0.627 114 A CB -0.506 18.651 19.000 0.261 0.000 0.815 114 A HN 0.398 nan 8.150 nan 0.000 0.443 115 D N -0.738 119.732 120.400 0.116 0.000 2.144 115 D HA -0.047 4.593 4.640 0.001 0.000 0.199 115 D C 1.959 178.295 176.300 0.060 0.000 0.984 115 D CA 1.544 55.605 54.000 0.102 0.000 0.834 115 D CB -0.291 40.581 40.800 0.120 0.000 0.955 115 D HN 0.325 nan 8.370 nan 0.000 0.465 116 G N 0.223 109.052 108.800 0.047 0.000 2.418 116 G HA2 -0.197 3.763 3.960 0.001 0.000 0.217 116 G HA3 -0.197 3.763 3.960 0.001 0.000 0.217 116 G C 1.699 176.616 174.900 0.028 0.000 1.158 116 G CA 0.628 45.744 45.100 0.027 0.000 0.771 116 G HN 0.337 nan 8.290 nan 0.000 0.545 117 I N 0.249 120.838 120.570 0.033 0.000 2.252 117 I HA -0.151 4.019 4.170 0.001 0.000 0.245 117 I C 2.765 178.907 176.117 0.041 0.000 1.102 117 I CA 1.172 62.494 61.300 0.037 0.000 1.385 117 I CB -0.219 37.799 38.000 0.030 0.000 1.064 117 I HN 0.216 nan 8.210 nan 0.000 0.414 118 M N 0.817 120.436 119.600 0.032 0.000 2.065 118 M HA -0.240 4.240 4.480 0.001 0.000 0.259 118 M C 2.289 178.603 176.300 0.023 0.000 1.069 118 M CA 2.053 57.357 55.300 0.007 0.000 1.110 118 M CB 0.026 32.626 32.600 -0.000 0.000 1.328 118 M HN 0.086 nan 8.290 nan 0.000 0.405 119 I N 0.330 120.929 120.570 0.048 0.000 2.202 119 I HA -0.136 4.034 4.170 0.001 0.000 0.242 119 I C 2.693 178.857 176.117 0.079 0.000 1.091 119 I CA 1.654 63.021 61.300 0.111 0.000 1.368 119 I CB -2.294 35.777 38.000 0.119 0.000 1.058 119 I HN 0.430 nan 8.210 nan 0.000 0.410 120 G N 0.907 109.726 108.800 0.032 0.000 2.421 120 G HA2 -0.282 3.679 3.960 0.001 0.000 0.216 120 G HA3 -0.282 3.679 3.960 0.001 0.000 0.216 120 G C 1.675 176.551 174.900 -0.041 0.000 1.171 120 G CA 1.742 46.831 45.100 -0.019 0.000 0.775 120 G HN 0.480 nan 8.290 nan 0.000 0.543 121 T N -1.403 113.170 114.554 0.031 0.000 2.951 121 T HA 0.139 4.490 4.350 0.001 0.000 0.268 121 T C 2.391 177.146 174.700 0.092 0.000 1.073 121 T CA 1.425 63.585 62.100 0.101 0.000 1.134 121 T CB -0.272 68.787 68.868 0.319 0.000 0.884 121 T HN 0.237 nan 8.240 nan 0.000 0.479 122 G N 1.454 110.292 108.800 0.063 0.000 2.408 122 G HA2 -0.027 3.933 3.960 0.001 0.000 0.217 122 G HA3 -0.027 3.933 3.960 0.001 0.000 0.217 122 G C 1.424 176.424 174.900 0.166 0.000 1.150 122 G CA 0.683 45.837 45.100 0.090 0.000 0.776 122 G HN 0.528 nan 8.290 nan 0.000 0.542 123 L N 0.612 121.814 121.223 -0.035 0.000 2.027 123 L HA -0.038 4.303 4.340 0.001 0.000 0.206 123 L C 2.841 179.685 176.870 -0.043 0.000 1.074 123 L CA 1.119 55.865 54.840 -0.157 0.000 0.745 123 L CB -0.202 41.704 42.059 -0.256 0.000 0.898 123 L HN 0.080 nan 8.230 nan 0.000 0.433 124 V N 0.385 120.185 119.914 -0.190 0.000 2.407 124 V HA -0.220 3.900 4.120 0.001 0.000 0.248 124 V C 2.654 178.599 176.094 -0.249 0.000 1.055 124 V CA 1.798 63.854 62.300 -0.407 0.000 1.049 124 V CB -1.525 29.739 31.823 -0.931 0.000 0.662 124 V HN 0.675 nan 8.190 nan 0.000 0.455 125 G N -0.483 108.352 108.800 0.058 0.000 2.432 125 G HA2 -0.144 3.817 3.960 0.001 0.000 0.219 125 G HA3 -0.144 3.817 3.960 0.001 0.000 0.219 125 G C 1.599 176.812 174.900 0.522 0.000 1.135 125 G CA 0.929 46.297 45.100 0.448 0.000 0.767 125 G HN 0.626 nan 8.290 nan 0.000 0.550 126 A N -0.250 122.861 122.820 0.485 0.000 2.123 126 A HA 0.420 4.741 4.320 0.001 0.000 0.214 126 A C 2.255 179.990 177.584 0.251 0.000 1.152 126 A CA 0.369 52.609 52.037 0.338 0.000 0.728 126 A CB -0.079 19.132 19.000 0.351 0.000 0.814 126 A HN 0.344 nan 8.150 nan 0.000 0.464 127 L N -0.983 120.367 121.223 0.212 0.000 2.168 127 L HA 0.013 4.353 4.340 0.001 0.000 0.203 127 L C 1.583 178.494 176.870 0.069 0.000 1.078 127 L CA 0.579 55.499 54.840 0.135 0.000 0.780 127 L CB -0.477 41.581 42.059 -0.001 0.000 0.939 127 L HN 0.342 nan 8.230 nan 0.000 0.451 128 T N 1.696 116.278 114.554 0.047 0.000 2.830 128 T HA -0.120 4.231 4.350 0.001 0.000 0.282 128 T C 1.054 175.807 174.700 0.088 0.000 1.024 128 T CA 0.069 62.207 62.100 0.063 0.000 1.144 128 T CB 0.318 69.279 68.868 0.154 0.000 1.035 128 T HN 0.244 nan 8.240 nan 0.000 0.507 129 K N 4.466 124.908 120.400 0.070 0.000 2.446 129 K HA 0.206 4.527 4.320 0.001 0.000 0.203 129 K C 0.001 176.670 176.600 0.114 0.000 1.027 129 K CA -0.245 56.090 56.287 0.080 0.000 1.166 129 K CB -0.142 32.389 32.500 0.051 0.000 0.869 129 K HN 0.340 nan 8.250 nan 0.000 0.504 130 V N 1.728 121.736 119.914 0.156 0.000 2.419 130 V HA 0.264 4.385 4.120 0.001 0.000 0.287 130 V C -1.586 174.675 176.094 0.278 0.000 1.017 130 V CA -1.121 61.307 62.300 0.215 0.000 0.844 130 V CB 0.718 32.673 31.823 0.220 0.000 1.011 130 V HN 0.303 nan 8.190 nan 0.000 0.429 131 Y N 6.362 126.756 120.300 0.157 0.000 2.730 131 Y HA 0.432 4.982 4.550 0.001 0.000 0.354 131 Y C 1.032 177.070 175.900 0.230 0.000 1.139 131 Y CA 1.694 59.896 58.100 0.170 0.000 1.516 131 Y CB 0.510 39.051 38.460 0.136 0.000 1.204 131 Y HN 0.896 nan 8.280 nan 0.000 0.520 132 S N 2.485 118.187 115.700 0.003 0.000 6.756 132 S HA -0.167 4.304 4.470 0.001 0.000 0.065 132 S C 0.695 175.357 174.600 0.104 0.000 1.337 132 S CA -0.098 58.144 58.200 0.070 0.000 1.217 132 S CB -1.018 62.255 63.200 0.123 0.000 1.427 132 S HN 0.662 nan 8.310 nan 0.000 0.516 133 Y N 3.045 123.411 120.300 0.110 0.000 2.421 133 Y HA 0.062 4.612 4.550 0.001 0.000 0.292 133 Y C 2.316 178.356 175.900 0.233 0.000 1.136 133 Y CA 1.475 59.671 58.100 0.160 0.000 1.255 133 Y CB -0.078 38.539 38.460 0.261 0.000 0.991 133 Y HN 0.226 nan 8.280 nan 0.000 0.552 134 R N -0.759 119.881 120.500 0.233 0.000 2.096 134 R HA -0.223 4.117 4.340 0.001 0.000 0.240 134 R C 1.761 178.133 176.300 0.119 0.000 1.139 134 R CA 2.134 58.307 56.100 0.121 0.000 0.952 134 R CB -0.738 29.322 30.300 -0.400 0.000 0.854 134 R HN 0.330 nan 8.270 nan 0.000 0.436 135 F N -0.362 119.721 119.950 0.221 0.000 2.456 135 F HA -0.086 4.441 4.527 0.001 0.000 0.298 135 F C 2.270 178.202 175.800 0.221 0.000 1.104 135 F CA 0.361 58.483 58.000 0.203 0.000 1.435 135 F CB -0.211 38.775 39.000 -0.023 0.000 1.078 135 F HN -0.196 nan 8.300 nan 0.000 0.546 136 V N -1.006 119.020 119.914 0.186 0.000 2.270 136 V HA -0.286 3.835 4.120 0.001 0.000 0.245 136 V C 1.942 177.978 176.094 -0.096 0.000 1.043 136 V CA 1.705 63.964 62.300 -0.068 0.000 1.014 136 V CB -0.747 30.861 31.823 -0.357 0.000 0.645 136 V HN 0.411 nan 8.190 nan 0.000 0.447 137 W N -1.219 120.206 121.300 0.208 0.000 2.402 137 W HA -0.154 4.507 4.660 0.001 0.000 0.286 137 W C 2.420 178.975 176.519 0.059 0.000 1.221 137 W CA 0.953 58.380 57.345 0.135 0.000 1.257 137 W CB -0.516 29.037 29.460 0.156 0.000 1.120 137 W HN 0.381 nan 8.180 nan 0.000 0.551 138 W N 1.099 122.427 121.300 0.046 0.000 2.388 138 W HA -0.139 4.521 4.660 0.002 0.000 0.294 138 W C 2.292 178.780 176.519 -0.052 0.000 1.212 138 W CA 2.598 59.835 57.345 -0.180 0.000 1.271 138 W CB -0.477 28.894 29.460 -0.149 0.000 1.126 138 W HN -0.145 nan 8.180 nan 0.000 0.535 139 A N 0.377 123.316 122.820 0.198 0.000 1.930 139 A HA -0.137 4.184 4.320 0.001 0.000 0.217 139 A C 1.972 179.470 177.584 -0.143 0.000 1.175 139 A CA 1.814 53.846 52.037 -0.010 0.000 0.627 139 A CB -0.880 18.207 19.000 0.145 0.000 0.815 139 A HN 0.398 nan 8.150 nan 0.000 0.443 140 I N -0.958 119.562 120.570 -0.083 0.000 2.286 140 I HA -0.173 3.997 4.170 0.001 0.000 0.245 140 I C 2.809 178.877 176.117 -0.083 0.000 1.104 140 I CA 1.380 62.639 61.300 -0.069 0.000 1.397 140 I CB -0.260 37.727 38.000 -0.022 0.000 1.072 140 I HN 0.405 nan 8.210 nan 0.000 0.417 141 S N 0.296 115.931 115.700 -0.109 0.000 2.356 141 S HA -0.184 4.287 4.470 0.001 0.000 0.223 141 S C 2.079 176.537 174.600 -0.238 0.000 1.032 141 S CA 2.258 60.369 58.200 -0.148 0.000 1.005 141 S CB -0.316 62.769 63.200 -0.192 0.000 0.867 141 S HN 0.405 nan 8.310 nan 0.000 0.449 142 T N 1.940 116.233 114.554 -0.434 0.000 2.821 142 T HA 0.061 4.412 4.350 0.001 0.000 0.267 142 T C 2.041 176.602 174.700 -0.231 0.000 1.046 142 T CA 1.194 63.021 62.100 -0.454 0.000 1.139 142 T CB -0.619 67.727 68.868 -0.870 0.000 0.871 142 T HN 0.522 nan 8.240 nan 0.000 0.454 143 A N 1.439 124.148 122.820 -0.185 0.000 1.902 143 A HA 0.156 4.477 4.320 0.001 0.000 0.217 143 A C 2.632 180.205 177.584 -0.019 0.000 1.181 143 A CA 1.772 53.756 52.037 -0.088 0.000 0.623 143 A CB -1.036 17.915 19.000 -0.081 0.000 0.818 143 A HN 0.503 nan 8.150 nan 0.000 0.443 144 A N -0.669 122.138 122.820 -0.021 0.000 1.898 144 A HA -0.116 4.205 4.320 0.001 0.000 0.216 144 A C 2.279 179.927 177.584 0.106 0.000 1.181 144 A CA 1.819 53.886 52.037 0.049 0.000 0.620 144 A CB -0.530 18.485 19.000 0.024 0.000 0.819 144 A HN 0.603 nan 8.150 nan 0.000 0.442 145 M N -0.523 119.101 119.600 0.039 0.000 2.117 145 M HA -0.091 4.389 4.480 0.001 0.000 0.262 145 M C 1.903 178.253 176.300 0.084 0.000 1.065 145 M CA 1.586 56.932 55.300 0.076 0.000 1.114 145 M CB -0.296 32.318 32.600 0.023 0.000 1.361 145 M HN 0.417 nan 8.290 nan 0.000 0.408 146 L N -0.703 120.552 121.223 0.054 0.000 2.083 146 L HA -0.248 4.092 4.340 0.001 0.000 0.209 146 L C 2.524 179.469 176.870 0.125 0.000 1.083 146 L CA 1.545 56.428 54.840 0.072 0.000 0.752 146 L CB -0.884 41.196 42.059 0.036 0.000 0.899 146 L HN 0.413 nan 8.230 nan 0.000 0.433 147 Y N 0.623 120.940 120.300 0.029 0.000 2.163 147 Y HA -0.240 4.310 4.550 -0.000 0.000 0.288 147 Y C 2.395 178.354 175.900 0.097 0.000 1.136 147 Y CA 1.567 59.694 58.100 0.044 0.000 1.147 147 Y CB -0.084 38.374 38.460 -0.002 0.000 0.987 147 Y HN -0.011 nan 8.280 nan 0.000 0.509 148 I N 0.214 120.735 120.570 -0.083 0.000 2.163 148 I HA -0.353 3.817 4.170 0.001 0.000 0.243 148 I C 2.295 178.279 176.117 -0.221 0.000 1.085 148 I CA 1.477 62.661 61.300 -0.192 0.000 1.347 148 I CB -0.469 37.530 38.000 -0.002 0.000 1.044 148 I HN 0.299 nan 8.210 nan 0.000 0.408 149 L N -0.757 120.410 121.223 -0.092 0.000 2.141 149 L HA -0.238 4.103 4.340 0.001 0.000 0.209 149 L C 2.661 179.543 176.870 0.021 0.000 1.094 149 L CA 1.386 56.181 54.840 -0.076 0.000 0.763 149 L CB -0.767 41.285 42.059 -0.012 0.000 0.908 149 L HN 0.291 nan 8.230 nan 0.000 0.437 150 Y N 0.403 120.681 120.300 -0.036 0.000 2.200 150 Y HA -0.205 4.345 4.550 -0.000 0.000 0.290 150 Y C 2.409 178.367 175.900 0.097 0.000 1.137 150 Y CA 1.469 59.654 58.100 0.142 0.000 1.163 150 Y CB -0.064 38.441 38.460 0.073 0.000 0.988 150 Y HN -0.177 nan 8.280 nan 0.000 0.518 151 V N 0.481 120.371 119.914 -0.040 0.000 2.358 151 V HA -0.311 3.810 4.120 0.001 0.000 0.246 151 V C 2.353 178.280 176.094 -0.279 0.000 1.047 151 V CA 1.949 64.149 62.300 -0.167 0.000 1.035 151 V CB -0.662 30.934 31.823 -0.380 0.000 0.658 151 V HN 0.442 nan 8.190 nan 0.000 0.452 152 L N -1.572 119.410 121.223 -0.401 0.000 2.027 152 L HA -0.151 4.190 4.340 0.001 0.000 0.206 152 L C 2.353 179.184 176.870 -0.064 0.000 1.074 152 L CA 1.824 56.419 54.840 -0.409 0.000 0.745 152 L CB -0.553 41.275 42.059 -0.385 0.000 0.898 152 L HN 0.302 nan 8.230 nan 0.000 0.433 153 F N -0.359 119.439 119.950 -0.254 0.000 2.163 153 F HA -0.171 4.357 4.527 0.000 0.000 0.297 153 F C 1.975 177.459 175.800 -0.527 0.000 1.094 153 F CA 1.549 59.299 58.000 -0.417 0.000 1.290 153 F CB 0.045 38.664 39.000 -0.635 0.000 1.017 153 F HN -0.129 nan 8.300 nan 0.000 0.483 154 F N -1.029 118.884 119.950 -0.062 0.000 2.383 154 F HA 0.244 4.772 4.527 0.002 0.000 0.287 154 F C 2.495 178.241 175.800 -0.090 0.000 1.069 154 F CA 0.842 58.755 58.000 -0.144 0.000 1.402 154 F CB -1.285 37.467 39.000 -0.412 0.000 1.116 154 F HN -0.105 nan 8.300 nan 0.000 0.549 155 G N -0.050 108.820 108.800 0.118 0.000 2.404 155 G HA2 -0.186 3.775 3.960 0.001 0.000 0.214 155 G HA3 -0.186 3.775 3.960 0.001 0.000 0.214 155 G C 1.470 176.500 174.900 0.218 0.000 1.189 155 G CA 0.498 45.700 45.100 0.170 0.000 0.789 155 G HN 0.144 nan 8.290 nan 0.000 0.533 156 F N 1.831 121.716 119.950 -0.107 0.000 2.234 156 F HA 0.017 4.544 4.527 0.000 0.000 0.299 156 F C 3.012 178.553 175.800 -0.430 0.000 1.087 156 F CA 1.145 58.961 58.000 -0.306 0.000 1.340 156 F CB -1.004 37.801 39.000 -0.326 0.000 1.031 156 F HN 0.055 nan 8.300 nan 0.000 0.500 157 T N -0.862 113.729 114.554 0.062 0.000 2.746 157 T HA -0.159 4.192 4.350 0.001 0.000 0.267 157 T C 2.322 176.990 174.700 -0.053 0.000 1.039 157 T CA 1.693 63.823 62.100 0.049 0.000 1.142 157 T CB -0.393 68.424 68.868 -0.086 0.000 0.866 157 T HN 0.170 nan 8.240 nan 0.000 0.444 158 S N 1.176 116.853 115.700 -0.038 0.000 2.353 158 S HA -0.133 4.338 4.470 0.001 0.000 0.222 158 S C 2.076 176.626 174.600 -0.082 0.000 1.035 158 S CA 1.411 59.589 58.200 -0.036 0.000 1.025 158 S CB -0.299 62.900 63.200 -0.003 0.000 0.902 158 S HN 0.327 nan 8.310 nan 0.000 0.440 159 K N 2.251 122.571 120.400 -0.134 0.000 2.057 159 K HA 0.086 4.407 4.320 0.001 0.000 0.207 159 K C 1.954 178.423 176.600 -0.219 0.000 1.049 159 K CA 1.504 57.678 56.287 -0.189 0.000 0.931 159 K CB -0.855 31.479 32.500 -0.277 0.000 0.714 159 K HN 0.238 nan 8.250 nan 0.000 0.440 160 A N 0.840 123.485 122.820 -0.292 0.000 1.902 160 A HA -0.143 4.178 4.320 0.001 0.000 0.217 160 A C 1.938 179.456 177.584 -0.111 0.000 1.181 160 A CA 1.745 53.628 52.037 -0.257 0.000 0.623 160 A CB -0.520 18.276 19.000 -0.340 0.000 0.818 160 A HN 0.522 nan 8.150 nan 0.000 0.443 161 E N 0.287 120.441 120.200 -0.077 0.000 2.268 161 E HA -0.112 4.238 4.350 0.001 0.000 0.195 161 E C 1.900 178.472 176.600 -0.047 0.000 0.995 161 E CA 1.125 57.498 56.400 -0.045 0.000 0.836 161 E CB -0.125 29.555 29.700 -0.034 0.000 0.763 161 E HN 0.783 nan 8.360 nan 0.000 0.491 162 S N -0.501 115.163 115.700 -0.061 0.000 2.593 162 S HA 0.121 4.592 4.470 0.001 0.000 0.217 162 S C 0.865 175.432 174.600 -0.054 0.000 0.966 162 S CA -0.117 58.051 58.200 -0.052 0.000 0.914 162 S CB 0.063 63.230 63.200 -0.055 0.000 0.776 162 S HN 0.005 nan 8.310 nan 0.000 0.523 163 M N 0.922 120.484 119.600 -0.063 0.000 2.679 163 M HA 0.421 4.902 4.480 0.001 0.000 0.287 163 M C 0.476 176.752 176.300 -0.040 0.000 1.202 163 M CA -0.968 54.298 55.300 -0.057 0.000 0.911 163 M CB 0.674 33.227 32.600 -0.078 0.000 1.556 163 M HN -0.011 nan 8.290 nan 0.000 0.511 164 R N 0.997 121.477 120.500 -0.033 0.000 2.538 164 R HA -0.068 4.273 4.340 0.001 0.000 0.273 164 R C -1.968 174.318 176.300 -0.024 0.000 0.967 164 R CA -0.514 55.572 56.100 -0.024 0.000 1.101 164 R CB 0.121 30.410 30.300 -0.017 0.000 0.908 164 R HN 0.270 nan 8.270 nan 0.000 0.411 165 P HA -0.195 nan 4.420 nan 0.000 0.216 165 P C 0.252 177.539 177.300 -0.021 0.000 1.153 165 P CA 1.554 64.642 63.100 -0.020 0.000 0.858 165 P CB 0.150 31.839 31.700 -0.019 0.000 0.789 166 E N -0.908 119.279 120.200 -0.022 0.000 2.110 166 E HA -0.115 4.236 4.350 0.001 0.000 0.193 166 E C 1.940 178.521 176.600 -0.033 0.000 0.988 166 E CA 0.953 57.337 56.400 -0.027 0.000 0.804 166 E CB -0.501 29.186 29.700 -0.021 0.000 0.745 166 E HN 0.071 nan 8.360 nan 0.000 0.458 167 V N 1.227 121.123 119.914 -0.029 0.000 2.283 167 V HA -0.236 3.884 4.120 0.001 0.000 0.243 167 V C 2.317 178.419 176.094 0.014 0.000 1.039 167 V CA 1.804 64.087 62.300 -0.028 0.000 1.016 167 V CB -0.652 31.148 31.823 -0.040 0.000 0.650 167 V HN 0.315 nan 8.190 nan 0.000 0.449 168 A N -0.705 122.118 122.820 0.006 0.000 1.908 168 A HA -0.255 4.066 4.320 0.001 0.000 0.218 168 A C 2.562 180.174 177.584 0.047 0.000 1.181 168 A CA 2.394 54.455 52.037 0.040 0.000 0.627 168 A CB -0.801 18.200 19.000 0.001 0.000 0.818 168 A HN 0.485 nan 8.150 nan 0.000 0.445 169 S N -1.173 114.527 115.700 -0.001 0.000 2.355 169 S HA -0.132 4.338 4.470 0.001 0.000 0.222 169 S C 2.075 176.643 174.600 -0.054 0.000 1.031 169 S CA 2.169 60.351 58.200 -0.030 0.000 0.993 169 S CB -0.577 62.601 63.200 -0.036 0.000 0.859 169 S HN 0.607 nan 8.310 nan 0.000 0.453 170 T N 1.443 115.966 114.554 -0.052 0.000 2.821 170 T HA -0.011 4.340 4.350 0.001 0.000 0.267 170 T C 1.354 175.990 174.700 -0.107 0.000 1.046 170 T CA 1.291 63.332 62.100 -0.098 0.000 1.139 170 T CB -0.481 68.314 68.868 -0.121 0.000 0.871 170 T HN 0.526 nan 8.240 nan 0.000 0.454 171 F N 2.306 122.173 119.950 -0.138 0.000 2.134 171 F HA -0.034 4.494 4.527 0.001 0.000 0.299 171 F C 2.069 177.791 175.800 -0.130 0.000 1.097 171 F CA 1.208 59.136 58.000 -0.120 0.000 1.264 171 F CB -0.248 38.700 39.000 -0.086 0.000 1.001 171 F HN -0.034 nan 8.300 nan 0.000 0.479 172 K N -0.045 120.136 120.400 -0.365 0.000 2.063 172 K HA -0.146 4.175 4.320 0.001 0.000 0.208 172 K C 2.034 178.398 176.600 -0.393 0.000 1.048 172 K CA 1.698 57.720 56.287 -0.441 0.000 0.928 172 K CB -0.551 31.823 32.500 -0.210 0.000 0.713 172 K HN 0.223 nan 8.250 nan 0.000 0.442 173 V N 1.798 121.544 119.914 -0.279 0.000 2.307 173 V HA -0.225 3.896 4.120 0.001 0.000 0.245 173 V C 2.219 178.159 176.094 -0.257 0.000 1.045 173 V CA 1.560 63.730 62.300 -0.217 0.000 1.024 173 V CB -0.410 31.314 31.823 -0.165 0.000 0.651 173 V HN 0.272 nan 8.190 nan 0.000 0.449 174 L N -0.167 120.852 121.223 -0.341 0.000 2.083 174 L HA -0.158 4.183 4.340 0.001 0.000 0.209 174 L C 2.790 179.487 176.870 -0.289 0.000 1.083 174 L CA 1.534 56.163 54.840 -0.351 0.000 0.752 174 L CB -0.664 41.124 42.059 -0.452 0.000 0.899 174 L HN 0.311 nan 8.230 nan 0.000 0.433 175 R N 0.785 120.952 120.500 -0.555 0.000 2.070 175 R HA -0.168 4.172 4.340 0.001 0.000 0.233 175 R C 1.932 178.073 176.300 -0.265 0.000 1.137 175 R CA 1.913 57.669 56.100 -0.573 0.000 0.945 175 R CB -0.419 29.239 30.300 -1.070 0.000 0.845 175 R HN 0.374 nan 8.270 nan 0.000 0.430 176 N N 0.576 119.147 118.700 -0.215 0.000 2.104 176 N HA -0.136 4.605 4.740 0.001 0.000 0.190 176 N C 1.917 177.407 175.510 -0.032 0.000 1.024 176 N CA 1.427 54.438 53.050 -0.064 0.000 0.853 176 N CB -0.529 37.924 38.487 -0.058 0.000 1.008 176 N HN 0.060 nan 8.380 nan 0.000 0.424 177 V N 1.021 120.913 119.914 -0.038 0.000 2.295 177 V HA -0.221 3.900 4.120 0.001 0.000 0.246 177 V C 2.197 178.344 176.094 0.089 0.000 1.049 177 V CA 1.875 64.200 62.300 0.041 0.000 1.024 177 V CB -0.933 30.928 31.823 0.064 0.000 0.648 177 V HN 0.366 nan 8.190 nan 0.000 0.447 178 T N -0.155 114.416 114.554 0.028 0.000 2.708 178 T HA -0.160 4.190 4.350 0.001 0.000 0.266 178 T C 1.956 176.570 174.700 -0.143 0.000 1.037 178 T CA 1.674 63.701 62.100 -0.121 0.000 1.146 178 T CB -0.249 68.417 68.868 -0.337 0.000 0.865 178 T HN 0.267 nan 8.240 nan 0.000 0.435 179 V N 1.277 121.130 119.914 -0.101 0.000 2.332 179 V HA -0.156 3.964 4.120 0.001 0.000 0.248 179 V C 2.649 178.777 176.094 0.056 0.000 1.055 179 V CA 1.407 63.686 62.300 -0.034 0.000 1.038 179 V CB -0.691 31.124 31.823 -0.013 0.000 0.651 179 V HN 0.314 nan 8.190 nan 0.000 0.450 180 V N -0.377 119.575 119.914 0.062 0.000 2.307 180 V HA -0.219 3.902 4.120 0.001 0.000 0.245 180 V C 2.260 178.439 176.094 0.141 0.000 1.045 180 V CA 1.915 64.262 62.300 0.079 0.000 1.024 180 V CB -0.497 31.358 31.823 0.052 0.000 0.651 180 V HN 0.421 nan 8.190 nan 0.000 0.449 181 L N -1.827 119.519 121.223 0.205 0.000 2.027 181 L HA -0.160 4.181 4.340 0.001 0.000 0.206 181 L C 2.498 179.637 176.870 0.448 0.000 1.074 181 L CA 1.731 56.737 54.840 0.278 0.000 0.745 181 L CB -0.613 41.650 42.059 0.340 0.000 0.898 181 L HN 0.385 nan 8.230 nan 0.000 0.433 182 W N 0.281 121.681 121.300 0.167 0.000 2.363 182 W HA -0.122 4.539 4.660 0.001 0.000 0.296 182 W C 2.877 179.504 176.519 0.178 0.000 1.212 182 W CA 0.976 58.420 57.345 0.164 0.000 1.260 182 W CB -1.011 28.442 29.460 -0.013 0.000 1.131 182 W HN 0.013 nan 8.180 nan 0.000 0.530 183 S N -0.062 115.833 115.700 0.325 0.000 2.419 183 S HA -0.104 4.367 4.470 0.001 0.000 0.233 183 S C 1.993 176.705 174.600 0.186 0.000 1.016 183 S CA 1.197 59.517 58.200 0.200 0.000 0.974 183 S CB -0.569 62.707 63.200 0.126 0.000 0.786 183 S HN 0.242 nan 8.310 nan 0.000 0.492 184 A N 0.170 123.092 122.820 0.170 0.000 2.014 184 A HA -0.004 4.317 4.320 0.001 0.000 0.218 184 A C 1.706 179.338 177.584 0.079 0.000 1.163 184 A CA 0.894 52.972 52.037 0.069 0.000 0.652 184 A CB -0.708 18.266 19.000 -0.045 0.000 0.808 184 A HN 0.514 nan 8.150 nan 0.000 0.449 185 Y N 0.770 121.123 120.300 0.088 0.000 2.097 185 Y HA -0.154 4.397 4.550 0.001 0.000 0.282 185 Y C 0.065 176.145 175.900 0.300 0.000 1.152 185 Y CA 2.265 60.465 58.100 0.167 0.000 1.136 185 Y CB -1.442 36.942 38.460 -0.126 0.000 0.975 185 Y HN 0.319 nan 8.280 nan 0.000 0.498 186 P HA -0.139 nan 4.420 nan 0.000 0.218 186 P C 1.721 179.456 177.300 0.725 0.000 1.148 186 P CA 1.703 65.102 63.100 0.498 0.000 0.822 186 P CB -0.070 31.721 31.700 0.151 0.000 0.784 187 V N 0.328 120.511 119.914 0.448 0.000 2.295 187 V HA -0.183 3.937 4.120 0.001 0.000 0.246 187 V C 2.841 179.076 176.094 0.236 0.000 1.049 187 V CA 1.721 64.216 62.300 0.324 0.000 1.024 187 V CB -1.238 30.696 31.823 0.184 0.000 0.648 187 V HN -0.057 nan 8.190 nan 0.000 0.447 188 V N -1.404 118.601 119.914 0.153 0.000 2.407 188 V HA -0.275 3.846 4.120 0.001 0.000 0.248 188 V C 1.974 178.147 176.094 0.132 0.000 1.055 188 V CA 2.207 64.481 62.300 -0.043 0.000 1.049 188 V CB -0.691 30.871 31.823 -0.435 0.000 0.662 188 V HN 0.764 nan 8.190 nan 0.000 0.455 189 W N 0.157 121.608 121.300 0.251 0.000 2.379 189 W HA -0.165 4.496 4.660 0.002 0.000 0.307 189 W C 2.300 178.930 176.519 0.185 0.000 1.200 189 W CA 1.774 59.342 57.345 0.371 0.000 1.297 189 W CB -0.098 29.698 29.460 0.561 0.000 1.140 189 W HN 0.187 nan 8.180 nan 0.000 0.507 190 L N 1.162 122.721 121.223 0.560 0.000 2.083 190 L HA -0.151 4.189 4.340 0.001 0.000 0.209 190 L C 2.219 179.167 176.870 0.130 0.000 1.083 190 L CA 2.062 57.041 54.840 0.230 0.000 0.752 190 L CB -0.580 41.434 42.059 -0.074 0.000 0.899 190 L HN 0.246 nan 8.230 nan 0.000 0.433 191 I N -3.066 117.561 120.570 0.096 0.000 3.578 191 I HA 0.263 4.434 4.170 0.001 0.000 0.295 191 I C 1.273 177.385 176.117 -0.009 0.000 1.280 191 I CA 0.229 61.550 61.300 0.035 0.000 1.347 191 I CB -0.908 37.098 38.000 0.011 0.000 1.051 191 I HN 0.115 nan 8.210 nan 0.000 0.460 192 G N 1.295 110.075 108.800 -0.033 0.000 2.510 192 G HA2 0.221 4.181 3.960 0.001 0.000 0.280 192 G HA3 0.221 4.181 3.960 0.001 0.000 0.280 192 G C 0.993 175.816 174.900 -0.128 0.000 1.386 192 G CA 0.258 45.301 45.100 -0.095 0.000 1.047 192 G HN 0.332 nan 8.290 nan 0.000 0.527 193 S N -1.094 114.517 115.700 -0.149 0.000 2.419 193 S HA -0.108 4.363 4.470 0.001 0.000 0.233 193 S C 1.698 176.156 174.600 -0.237 0.000 1.016 193 S CA 1.797 59.909 58.200 -0.146 0.000 0.974 193 S CB -0.187 62.944 63.200 -0.116 0.000 0.786 193 S HN 0.579 nan 8.310 nan 0.000 0.492 194 E N 1.569 121.496 120.200 -0.455 0.000 2.285 194 E HA 0.226 4.577 4.350 0.001 0.000 0.194 194 E C 1.771 177.829 176.600 -0.904 0.000 0.997 194 E CA 0.766 56.700 56.400 -0.778 0.000 0.845 194 E CB -0.423 28.422 29.700 -1.425 0.000 0.782 194 E HN 0.638 nan 8.360 nan 0.000 0.491 195 G N 0.175 108.606 108.800 -0.615 0.000 2.992 195 G HA2 0.295 4.255 3.960 0.001 0.000 0.201 195 G HA3 0.295 4.255 3.960 0.001 0.000 0.201 195 G C 1.033 176.000 174.900 0.112 0.000 2.057 195 G CA 0.200 45.100 45.100 -0.333 0.000 0.800 195 G HN 0.236 nan 8.290 nan 0.000 0.700 196 A N -0.632 122.341 122.820 0.256 0.000 2.308 196 A HA 0.479 4.800 4.320 0.001 0.000 0.217 196 A C 1.719 179.386 177.584 0.138 0.000 1.216 196 A CA 1.233 53.468 52.037 0.330 0.000 0.864 196 A CB -0.526 18.623 19.000 0.248 0.000 0.902 196 A HN 2.047 nan 8.150 nan 0.000 0.499 197 G N -0.047 108.784 108.800 0.052 0.000 2.323 197 G HA2 -0.274 3.686 3.960 0.001 0.000 0.292 197 G HA3 -0.274 3.686 3.960 0.001 0.000 0.292 197 G C 0.622 175.521 174.900 -0.002 0.000 1.040 197 G CA 0.747 45.847 45.100 0.000 0.000 0.942 197 G HN 0.472 nan 8.290 nan 0.000 0.506 198 I N -1.230 119.341 120.570 0.001 0.000 2.429 198 I HA 0.052 4.222 4.170 0.001 0.000 0.247 198 I C 1.322 177.428 176.117 -0.018 0.000 1.099 198 I CA 0.563 61.861 61.300 -0.005 0.000 1.422 198 I CB 0.077 38.078 38.000 0.001 0.000 1.112 198 I HN 0.114 nan 8.210 nan 0.000 0.430 199 V N 2.638 122.533 119.914 -0.031 0.000 2.465 199 V HA 0.232 4.353 4.120 0.001 0.000 0.279 199 V C -2.064 174.006 176.094 -0.041 0.000 1.045 199 V CA -1.511 60.763 62.300 -0.043 0.000 0.938 199 V CB 0.874 32.653 31.823 -0.072 0.000 0.986 199 V HN 0.029 nan 8.190 nan 0.000 0.467 200 P HA 0.041 nan 4.420 nan 0.000 0.269 200 P C 0.693 177.987 177.300 -0.010 0.000 1.217 200 P CA -0.329 62.768 63.100 -0.005 0.000 0.783 200 P CB 0.554 32.266 31.700 0.019 0.000 0.898 201 L N 2.682 123.911 121.223 0.010 0.000 2.012 201 L HA -0.198 4.143 4.340 0.001 0.000 0.210 201 L C 1.895 178.802 176.870 0.061 0.000 1.073 201 L CA 1.979 56.827 54.840 0.012 0.000 0.748 201 L CB -1.303 40.785 42.059 0.048 0.000 0.891 201 L HN 0.457 nan 8.230 nan 0.000 0.431 202 N N -0.370 118.410 118.700 0.132 0.000 2.289 202 N HA -0.220 4.521 4.740 0.001 0.000 0.184 202 N C 1.700 177.323 175.510 0.187 0.000 1.016 202 N CA 1.705 54.903 53.050 0.245 0.000 0.872 202 N CB -0.399 38.261 38.487 0.287 0.000 0.973 202 N HN 0.374 nan 8.380 nan 0.000 0.433 203 I N 1.681 122.283 120.570 0.052 0.000 2.333 203 I HA -0.103 4.067 4.170 0.001 0.000 0.246 203 I C 2.569 178.580 176.117 -0.176 0.000 1.106 203 I CA 0.827 62.086 61.300 -0.069 0.000 1.411 203 I CB -1.082 36.882 38.000 -0.059 0.000 1.082 203 I HN 0.308 nan 8.210 nan 0.000 0.420 204 E N 0.885 120.993 120.200 -0.154 0.000 2.106 204 E HA -0.191 4.160 4.350 0.001 0.000 0.192 204 E C 1.938 178.404 176.600 -0.224 0.000 0.984 204 E CA 1.724 57.963 56.400 -0.267 0.000 0.806 204 E CB 0.142 29.709 29.700 -0.221 0.000 0.750 204 E HN 0.334 nan 8.360 nan 0.000 0.458 205 T N 1.423 115.937 114.554 -0.067 0.000 2.867 205 T HA -0.139 4.212 4.350 0.001 0.000 0.268 205 T C 1.689 176.404 174.700 0.026 0.000 1.057 205 T CA 1.043 63.189 62.100 0.077 0.000 1.136 205 T CB -0.189 68.830 68.868 0.251 0.000 0.874 205 T HN 0.157 nan 8.240 nan 0.000 0.466 206 L N 1.098 122.151 121.223 -0.284 0.000 2.027 206 L HA 0.102 4.442 4.340 0.001 0.000 0.206 206 L C 2.081 178.712 176.870 -0.398 0.000 1.074 206 L CA 1.590 56.008 54.840 -0.702 0.000 0.745 206 L CB -0.807 40.519 42.059 -1.221 0.000 0.898 206 L HN 0.219 nan 8.230 nan 0.000 0.433 207 L N -1.548 119.462 121.223 -0.355 0.000 2.017 207 L HA -0.213 4.128 4.340 0.001 0.000 0.208 207 L C 2.507 179.243 176.870 -0.222 0.000 1.073 207 L CA 1.237 55.877 54.840 -0.334 0.000 0.745 207 L CB -0.801 40.998 42.059 -0.433 0.000 0.894 207 L HN 0.198 nan 8.230 nan 0.000 0.432 208 F N -0.667 119.233 119.950 -0.083 0.000 2.171 208 F HA -0.225 4.303 4.527 0.001 0.000 0.300 208 F C 2.555 178.438 175.800 0.137 0.000 1.090 208 F CA 1.137 59.159 58.000 0.036 0.000 1.293 208 F CB -0.572 38.545 39.000 0.195 0.000 1.013 208 F HN 0.065 nan 8.300 nan 0.000 0.486 209 M N -0.254 119.527 119.600 0.301 0.000 2.099 209 M HA -0.150 4.330 4.480 0.001 0.000 0.262 209 M C 2.073 178.425 176.300 0.087 0.000 1.067 209 M CA 1.601 57.044 55.300 0.239 0.000 1.124 209 M CB -0.481 32.231 32.600 0.186 0.000 1.353 209 M HN 0.014 nan 8.290 nan 0.000 0.410 210 V N 1.017 120.927 119.914 -0.006 0.000 2.427 210 V HA -0.263 3.858 4.120 0.001 0.000 0.248 210 V C 2.485 178.580 176.094 0.002 0.000 1.051 210 V CA 1.072 63.351 62.300 -0.035 0.000 1.048 210 V CB -0.846 30.913 31.823 -0.107 0.000 0.666 210 V HN 0.371 nan 8.190 nan 0.000 0.456 211 L N 0.027 121.238 121.223 -0.020 0.000 2.027 211 L HA -0.134 4.207 4.340 0.001 0.000 0.206 211 L C 2.188 179.145 176.870 0.144 0.000 1.074 211 L CA 1.875 56.684 54.840 -0.051 0.000 0.745 211 L CB -1.126 40.684 42.059 -0.414 0.000 0.898 211 L HN 0.311 nan 8.230 nan 0.000 0.433 212 D N -0.996 119.555 120.400 0.251 0.000 2.097 212 D HA -0.148 4.493 4.640 0.001 0.000 0.195 212 D C 2.367 178.794 176.300 0.211 0.000 0.989 212 D CA 1.282 55.480 54.000 0.329 0.000 0.827 212 D CB -0.185 40.890 40.800 0.459 0.000 0.966 212 D HN 0.119 nan 8.370 nan 0.000 0.456 213 V N 0.751 120.742 119.914 0.129 0.000 2.295 213 V HA -0.209 3.912 4.120 0.001 0.000 0.246 213 V C 2.478 178.654 176.094 0.137 0.000 1.049 213 V CA 1.726 64.082 62.300 0.093 0.000 1.024 213 V CB -0.560 31.280 31.823 0.028 0.000 0.648 213 V HN 0.134 nan 8.190 nan 0.000 0.447 214 S N 0.555 116.333 115.700 0.131 0.000 2.368 214 S HA -0.155 4.316 4.470 0.001 0.000 0.225 214 S C 2.139 176.878 174.600 0.231 0.000 1.030 214 S CA 1.419 59.711 58.200 0.154 0.000 0.999 214 S CB -0.494 62.776 63.200 0.116 0.000 0.844 214 S HN 0.652 nan 8.310 nan 0.000 0.459 215 A N 0.987 123.954 122.820 0.245 0.000 2.119 215 A HA 0.005 4.326 4.320 0.001 0.000 0.217 215 A C 1.965 179.691 177.584 0.237 0.000 1.153 215 A CA 1.059 53.267 52.037 0.284 0.000 0.692 215 A CB -0.098 19.070 19.000 0.280 0.000 0.799 215 A HN 0.459 nan 8.150 nan 0.000 0.458 216 K N -1.484 119.066 120.400 0.250 0.000 2.309 216 K HA 0.181 4.501 4.320 0.001 0.000 0.210 216 K C 1.714 178.558 176.600 0.407 0.000 1.114 216 K CA 0.795 57.245 56.287 0.273 0.000 0.912 216 K CB -0.056 32.583 32.500 0.232 0.000 1.198 216 K HN 0.148 nan 8.250 nan 0.000 0.471 217 V N 1.311 121.424 119.914 0.331 0.000 2.346 217 V HA -0.097 4.023 4.120 0.001 0.000 0.244 217 V C 2.319 178.664 176.094 0.418 0.000 1.037 217 V CA 2.257 64.779 62.300 0.369 0.000 1.029 217 V CB -0.807 31.091 31.823 0.125 0.000 0.663 217 V HN 0.524 nan 8.190 nan 0.000 0.454 218 G N -0.727 108.248 108.800 0.291 0.000 2.418 218 G HA2 -0.310 3.650 3.960 0.001 0.000 0.217 218 G HA3 -0.310 3.650 3.960 0.001 0.000 0.217 218 G C 1.613 176.672 174.900 0.265 0.000 1.158 218 G CA 1.008 46.250 45.100 0.237 0.000 0.771 218 G HN 0.488 nan 8.290 nan 0.000 0.545 219 F N 2.148 122.190 119.950 0.154 0.000 2.134 219 F HA 0.044 4.571 4.527 0.001 0.000 0.299 219 F C 2.578 178.419 175.800 0.068 0.000 1.097 219 F CA 1.701 59.766 58.000 0.108 0.000 1.264 219 F CB -0.239 38.847 39.000 0.144 0.000 1.001 219 F HN 0.124 nan 8.300 nan 0.000 0.479 220 G N 0.778 109.834 108.800 0.427 0.000 2.422 220 G HA2 -0.212 3.749 3.960 0.001 0.000 0.218 220 G HA3 -0.212 3.749 3.960 0.001 0.000 0.218 220 G C 1.720 176.516 174.900 -0.174 0.000 1.146 220 G CA 1.049 46.178 45.100 0.048 0.000 0.769 220 G HN 0.427 nan 8.290 nan 0.000 0.547 221 L N 0.060 121.380 121.223 0.163 0.000 2.017 221 L HA -0.050 4.291 4.340 0.001 0.000 0.208 221 L C 2.879 179.750 176.870 0.000 0.000 1.073 221 L CA 0.840 55.784 54.840 0.173 0.000 0.745 221 L CB -0.366 41.840 42.059 0.246 0.000 0.894 221 L HN 0.202 nan 8.230 nan 0.000 0.432 222 I N -0.635 119.901 120.570 -0.057 0.000 2.163 222 I HA -0.331 3.840 4.170 0.001 0.000 0.243 222 I C 2.502 178.484 176.117 -0.224 0.000 1.085 222 I CA 1.174 62.392 61.300 -0.136 0.000 1.347 222 I CB -0.286 37.603 38.000 -0.184 0.000 1.044 222 I HN 0.229 nan 8.210 nan 0.000 0.408 223 L N 0.950 121.970 121.223 -0.339 0.000 1.976 223 L HA -0.171 4.169 4.340 0.001 0.000 0.209 223 L C 2.227 178.869 176.870 -0.380 0.000 1.071 223 L CA 1.924 56.524 54.840 -0.399 0.000 0.746 223 L CB -0.557 41.234 42.059 -0.446 0.000 0.890 223 L HN 0.126 nan 8.230 nan 0.000 0.432 224 L N -0.976 120.008 121.223 -0.398 0.000 2.456 224 L HA -0.097 4.244 4.340 0.001 0.000 0.224 224 L C 2.292 179.055 176.870 -0.178 0.000 1.148 224 L CA 0.358 54.933 54.840 -0.441 0.000 0.825 224 L CB -0.458 41.246 42.059 -0.592 0.000 0.937 224 L HN 0.207 nan 8.230 nan 0.000 0.450 225 R N -0.335 120.107 120.500 -0.097 0.000 2.276 225 R HA 0.097 4.438 4.340 0.001 0.000 0.196 225 R C 1.027 177.322 176.300 -0.008 0.000 0.961 225 R CA 0.081 56.183 56.100 0.004 0.000 1.024 225 R CB 0.038 30.352 30.300 0.024 0.000 0.940 225 R HN 0.096 nan 8.270 nan 0.000 0.480 226 S N -0.416 115.238 115.700 -0.077 0.000 2.610 226 S HA 0.210 4.681 4.470 0.001 0.000 0.273 226 S C 0.867 175.475 174.600 0.014 0.000 1.274 226 S CA -0.636 57.526 58.200 -0.063 0.000 1.023 226 S CB 0.996 64.114 63.200 -0.137 0.000 0.962 226 S HN 0.081 nan 8.310 nan 0.000 0.523 227 R N 2.139 122.675 120.500 0.060 0.000 2.299 227 R HA 0.135 4.476 4.340 0.001 0.000 0.197 227 R C 1.820 178.208 176.300 0.147 0.000 0.971 227 R CA 0.781 56.994 56.100 0.190 0.000 1.030 227 R CB -0.923 29.415 30.300 0.062 0.000 0.932 227 R HN 0.723 nan 8.270 nan 0.000 0.477 228 A N 1.317 124.117 122.820 -0.033 0.000 2.121 228 A HA -0.094 4.227 4.320 0.001 0.000 0.218 228 A C 2.010 179.436 177.584 -0.263 0.000 1.154 228 A CA 0.799 52.764 52.037 -0.119 0.000 0.679 228 A CB -0.475 18.426 19.000 -0.164 0.000 0.795 228 A HN 0.437 nan 8.150 nan 0.000 0.458 229 I N -4.727 115.588 120.570 -0.425 0.000 2.928 229 I HA 0.138 4.309 4.170 0.001 0.000 0.266 229 I C 0.271 176.174 176.117 -0.356 0.000 1.234 229 I CA -0.002 60.852 61.300 -0.743 0.000 1.483 229 I CB -0.275 37.177 38.000 -0.912 0.000 1.097 229 I HN 0.055 nan 8.210 nan 0.000 0.455 230 F N 2.011 121.922 119.950 -0.066 0.000 2.382 230 F HA 0.443 4.970 4.527 0.001 0.000 0.331 230 F C 1.872 177.686 175.800 0.024 0.000 1.121 230 F CA 0.123 58.130 58.000 0.012 0.000 1.183 230 F CB 1.064 40.064 39.000 0.001 0.000 1.207 230 F HN -0.140 nan 8.300 nan 0.000 0.555 231 G N 0.134 109.072 108.800 0.229 0.000 2.443 231 G HA2 -0.060 3.900 3.960 0.001 0.000 0.219 231 G HA3 -0.060 3.900 3.960 0.001 0.000 0.219 231 G C 0.239 175.204 174.900 0.109 0.000 1.131 231 G CA 0.199 45.382 45.100 0.138 0.000 0.775 231 G HN 0.649 nan 8.290 nan 0.000 0.547 232 E N 0.000 120.276 120.200 0.126 0.000 2.725 232 E HA 0.000 4.351 4.350 0.001 0.000 0.291 232 E CA 0.000 56.438 56.400 0.063 0.000 0.976 232 E CB 0.000 29.729 29.700 0.049 0.000 0.812 232 E HN 0.000 nan 8.360 nan 0.000 0.440