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 2wqt_1_D DATA FIRST_RESID 0 DATA SEQUENCE LMTKHTLEQL AADLRRAAEQ GEAIAPLRDL IGIDNAEAAY AIQHINVQHD DATA SEQUENCE VAQGRRVVGR KVGLTHPKVQ QQLGVDQPDF GTLFADMCYG DNEIIPFSRV DATA SEQUENCE LQPRIEAEIA LVLNRDLPAT DITFDELYNA IEWVLPALEV VGSRIRDWSI DATA SEQUENCE QFVDTVADNA SCGVYVIGGP AQRPAGLDLK NCAMKMTRNN EEVSSGRGSE DATA SEQUENCE CLGHPLNAAV WLARKMASLG EPLRTGDIIL TGALGPMVAV NAGDRFEAHI DATA SEQUENCE EGIGSVAATF SS 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.896 176.870 0.044 0.000 1.165 0 L CA 0.000 54.864 54.840 0.040 0.000 0.813 0 L CB 0.000 42.078 42.059 0.031 0.000 0.961 1 M N 0.667 120.290 119.600 0.038 0.000 2.099 1 M HA -0.049 4.431 4.480 -0.000 0.000 0.262 1 M C 2.203 178.536 176.300 0.054 0.000 1.067 1 M CA 2.676 58.000 55.300 0.039 0.000 1.124 1 M CB -1.032 31.587 32.600 0.031 0.000 1.353 1 M HN 0.380 nan 8.290 nan 0.000 0.410 2 T N -3.312 111.271 114.554 0.049 0.000 3.107 2 T HA 0.062 4.412 4.350 -0.000 0.000 0.249 2 T C 1.640 176.372 174.700 0.053 0.000 1.096 2 T CA 0.379 62.507 62.100 0.048 0.000 1.012 2 T CB -0.071 68.817 68.868 0.034 0.000 0.977 2 T HN 0.336 nan 8.240 nan 0.000 0.527 3 K N 1.013 121.453 120.400 0.066 0.000 2.063 3 K HA -0.267 4.053 4.320 -0.000 0.000 0.208 3 K C 2.259 178.907 176.600 0.080 0.000 1.048 3 K CA 1.649 57.977 56.287 0.068 0.000 0.928 3 K CB -0.326 32.217 32.500 0.071 0.000 0.713 3 K HN 0.513 nan 8.250 nan 0.000 0.442 4 H N 0.076 119.155 119.070 0.015 0.000 2.353 4 H HA -0.049 4.507 4.556 -0.000 0.000 0.300 4 H C 1.510 176.842 175.328 0.006 0.000 1.090 4 H CA 2.482 58.537 56.048 0.010 0.000 1.327 4 H CB -0.342 29.424 29.762 0.008 0.000 1.383 4 H HN 0.237 nan 8.280 nan 0.000 0.508 5 T N 0.998 115.510 114.554 -0.070 0.000 2.746 5 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 5 T C 1.970 176.602 174.700 -0.113 0.000 1.039 5 T CA 1.220 63.249 62.100 -0.117 0.000 1.142 5 T CB -0.289 68.566 68.868 -0.022 0.000 0.866 5 T HN 0.101 nan 8.240 nan 0.000 0.444 6 L N 1.394 122.581 121.223 -0.059 0.000 2.017 6 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 6 L C 2.645 179.476 176.870 -0.065 0.000 1.073 6 L CA 1.557 56.372 54.840 -0.042 0.000 0.745 6 L CB -1.038 41.021 42.059 -0.000 0.000 0.894 6 L HN 0.209 nan 8.230 nan 0.000 0.432 7 E N -0.470 119.684 120.200 -0.077 0.000 2.085 7 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 7 E C 2.134 178.655 176.600 -0.132 0.000 0.994 7 E CA 1.231 57.580 56.400 -0.085 0.000 0.801 7 E CB -0.185 29.477 29.700 -0.063 0.000 0.743 7 E HN 0.631 nan 8.360 nan 0.000 0.453 8 Q N 0.190 119.866 119.800 -0.206 0.000 2.050 8 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 8 Q C 2.544 178.468 176.000 -0.127 0.000 0.980 8 Q CA 1.001 56.690 55.803 -0.189 0.000 0.840 8 Q CB -0.129 28.462 28.738 -0.244 0.000 0.898 8 Q HN 0.276 nan 8.270 nan 0.000 0.424 9 L N 0.037 121.192 121.223 -0.112 0.000 2.056 9 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 9 L C 2.547 179.361 176.870 -0.094 0.000 1.078 9 L CA 0.844 55.629 54.840 -0.092 0.000 0.749 9 L CB -0.665 41.346 42.059 -0.080 0.000 0.901 9 L HN 0.211 nan 8.230 nan 0.000 0.433 10 A N 0.319 123.085 122.820 -0.091 0.000 1.883 10 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 10 A C 2.540 180.052 177.584 -0.121 0.000 1.186 10 A CA 1.983 53.964 52.037 -0.094 0.000 0.624 10 A CB -0.744 18.210 19.000 -0.075 0.000 0.822 10 A HN 0.413 nan 8.150 nan 0.000 0.444 11 A N -0.177 122.569 122.820 -0.124 0.000 1.933 11 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 11 A C 1.761 179.278 177.584 -0.112 0.000 1.175 11 A CA 1.834 53.792 52.037 -0.133 0.000 0.628 11 A CB -0.576 18.357 19.000 -0.111 0.000 0.814 11 A HN 0.476 nan 8.150 nan 0.000 0.444 12 D N -0.183 120.158 120.400 -0.098 0.000 2.123 12 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 12 D C 1.741 177.986 176.300 -0.092 0.000 0.992 12 D CA 0.936 54.884 54.000 -0.087 0.000 0.833 12 D CB -0.310 40.441 40.800 -0.081 0.000 0.954 12 D HN 0.251 nan 8.370 nan 0.000 0.455 13 L N 0.903 122.065 121.223 -0.101 0.000 2.083 13 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 13 L C 2.362 179.169 176.870 -0.104 0.000 1.083 13 L CA 1.335 56.112 54.840 -0.105 0.000 0.752 13 L CB -0.586 41.410 42.059 -0.106 0.000 0.899 13 L HN -0.025 nan 8.230 nan 0.000 0.433 14 R N -1.084 119.345 120.500 -0.119 0.000 2.075 14 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 14 R C 2.330 178.571 176.300 -0.099 0.000 1.126 14 R CA 1.261 57.285 56.100 -0.127 0.000 0.963 14 R CB -0.266 29.916 30.300 -0.196 0.000 0.858 14 R HN 0.268 nan 8.270 nan 0.000 0.435 15 R N 0.633 121.077 120.500 -0.092 0.000 2.092 15 R HA -0.086 4.254 4.340 -0.000 0.000 0.231 15 R C 2.172 178.433 176.300 -0.065 0.000 1.119 15 R CA 1.330 57.388 56.100 -0.071 0.000 0.970 15 R CB -0.194 30.067 30.300 -0.064 0.000 0.864 15 R HN 0.195 nan 8.270 nan 0.000 0.440 16 A N 0.825 123.601 122.820 -0.073 0.000 1.892 16 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 16 A C 2.359 179.901 177.584 -0.070 0.000 1.188 16 A CA 1.964 53.957 52.037 -0.074 0.000 0.631 16 A CB -0.927 18.020 19.000 -0.090 0.000 0.822 16 A HN 0.543 nan 8.150 nan 0.000 0.447 17 A N -0.503 122.274 122.820 -0.072 0.000 1.873 17 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 17 A C 1.907 179.461 177.584 -0.049 0.000 1.186 17 A CA 1.640 53.639 52.037 -0.063 0.000 0.616 17 A CB -0.590 18.373 19.000 -0.061 0.000 0.823 17 A HN 0.625 nan 8.150 nan 0.000 0.442 18 E N -0.540 119.631 120.200 -0.049 0.000 2.118 18 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 18 E C 2.083 178.665 176.600 -0.030 0.000 0.992 18 E CA 1.510 57.888 56.400 -0.037 0.000 0.804 18 E CB -0.116 29.562 29.700 -0.037 0.000 0.741 18 E HN 0.725 nan 8.360 nan 0.000 0.458 19 Q N -1.148 118.632 119.800 -0.035 0.000 2.384 19 Q HA 0.093 4.433 4.340 -0.000 0.000 0.207 19 Q C 0.829 176.813 176.000 -0.027 0.000 0.904 19 Q CA 0.367 56.153 55.803 -0.028 0.000 0.933 19 Q CB 1.061 29.782 28.738 -0.030 0.000 1.077 19 Q HN 0.360 nan 8.270 nan 0.000 0.522 20 G N 2.094 110.873 108.800 -0.036 0.000 2.249 20 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.273 20 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.273 20 G C -0.434 174.443 174.900 -0.038 0.000 1.036 20 G CA 0.438 45.514 45.100 -0.040 0.000 0.824 20 G HN 0.320 nan 8.290 nan 0.000 0.504 21 E N -0.105 120.069 120.200 -0.043 0.000 2.216 21 E HA 0.606 4.956 4.350 -0.000 0.000 0.260 21 E C 0.469 177.035 176.600 -0.057 0.000 0.880 21 E CA -0.224 56.152 56.400 -0.041 0.000 0.765 21 E CB 1.485 31.166 29.700 -0.032 0.000 1.174 21 E HN 0.615 nan 8.360 nan 0.000 0.417 22 A N 3.788 126.570 122.820 -0.063 0.000 2.407 22 A HA 0.489 4.809 4.320 -0.000 0.000 0.248 22 A C 0.232 177.772 177.584 -0.073 0.000 1.082 22 A CA -0.272 51.715 52.037 -0.085 0.000 0.785 22 A CB 0.013 18.956 19.000 -0.096 0.000 1.020 22 A HN 0.690 nan 8.150 nan 0.000 0.489 23 I N -1.091 119.427 120.570 -0.086 0.000 3.076 23 I HA 0.814 4.984 4.170 -0.000 0.000 0.313 23 I C 0.452 176.526 176.117 -0.072 0.000 1.053 23 I CA -1.147 60.110 61.300 -0.072 0.000 1.048 23 I CB 1.712 39.667 38.000 -0.074 0.000 1.264 23 I HN 0.653 nan 8.210 nan 0.000 0.498 24 A N 2.416 125.201 122.820 -0.057 0.000 2.386 24 A HA 0.552 4.872 4.320 -0.000 0.000 0.248 24 A C -2.334 175.214 177.584 -0.059 0.000 1.082 24 A CA -1.147 50.860 52.037 -0.050 0.000 0.789 24 A CB -0.933 18.045 19.000 -0.037 0.000 1.025 24 A HN 0.637 nan 8.150 nan 0.000 0.490 25 P HA 0.047 nan 4.420 nan 0.000 0.265 25 P C 0.288 177.556 177.300 -0.054 0.000 1.187 25 P CA -0.137 62.928 63.100 -0.059 0.000 0.766 25 P CB 0.287 31.962 31.700 -0.041 0.000 0.820 26 L N 2.810 123.995 121.223 -0.064 0.000 2.509 26 L HA 0.052 4.392 4.340 -0.000 0.000 0.222 26 L C 2.365 179.210 176.870 -0.041 0.000 1.123 26 L CA 1.038 55.844 54.840 -0.058 0.000 0.856 26 L CB -1.234 40.780 42.059 -0.075 0.000 0.985 26 L HN 0.420 nan 8.230 nan 0.000 0.456 27 R N 0.127 120.607 120.500 -0.034 0.000 2.096 27 R HA -0.205 4.135 4.340 -0.000 0.000 0.240 27 R C 1.249 177.545 176.300 -0.007 0.000 1.139 27 R CA 2.161 58.252 56.100 -0.016 0.000 0.952 27 R CB -0.985 29.312 30.300 -0.005 0.000 0.854 27 R HN 0.315 nan 8.270 nan 0.000 0.436 28 D N 0.980 121.375 120.400 -0.009 0.000 2.224 28 D HA -0.080 4.560 4.640 -0.000 0.000 0.205 28 D C 1.784 178.082 176.300 -0.005 0.000 0.965 28 D CA 0.760 54.758 54.000 -0.004 0.000 0.852 28 D CB -0.054 40.744 40.800 -0.004 0.000 0.947 28 D HN 0.172 nan 8.370 nan 0.000 0.494 29 L N 0.335 121.551 121.223 -0.012 0.000 2.240 29 L HA 0.063 4.403 4.340 -0.000 0.000 0.211 29 L C 2.088 178.954 176.870 -0.008 0.000 1.106 29 L CA 0.881 55.714 54.840 -0.012 0.000 0.793 29 L CB -0.280 41.766 42.059 -0.022 0.000 0.927 29 L HN 0.254 nan 8.230 nan 0.000 0.446 30 I N -4.542 116.023 120.570 -0.008 0.000 4.035 30 I HA 0.524 4.694 4.170 -0.000 0.000 0.321 30 I C 0.655 176.779 176.117 0.012 0.000 1.289 30 I CA 0.183 61.483 61.300 -0.000 0.000 1.236 30 I CB 0.091 38.086 38.000 -0.009 0.000 1.076 30 I HN 0.103 nan 8.210 nan 0.000 0.418 31 G N 2.487 111.294 108.800 0.013 0.000 3.209 31 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 31 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 31 G C 0.013 174.932 174.900 0.031 0.000 1.065 31 G CA -0.106 45.007 45.100 0.021 0.000 0.812 31 G HN 0.344 nan 8.290 nan 0.000 0.573 32 I N 0.484 121.073 120.570 0.030 0.000 2.300 32 I HA -0.158 4.012 4.170 -0.000 0.000 0.252 32 I C 1.513 177.669 176.117 0.066 0.000 1.119 32 I CA 2.285 63.610 61.300 0.042 0.000 1.384 32 I CB 0.157 38.177 38.000 0.032 0.000 1.062 32 I HN 0.615 nan 8.210 nan 0.000 0.426 33 D N -0.521 119.912 120.400 0.055 0.000 2.892 33 D HA 0.063 4.703 4.640 -0.000 0.000 0.291 33 D C -0.151 176.195 176.300 0.078 0.000 1.341 33 D CA -0.279 53.760 54.000 0.065 0.000 0.844 33 D CB -0.839 39.973 40.800 0.019 0.000 1.093 33 D HN 0.098 nan 8.370 nan 0.000 0.480 34 N N 1.010 119.762 118.700 0.087 0.000 3.034 34 N HA 0.267 5.007 4.740 -0.000 0.000 0.265 34 N C 1.046 176.635 175.510 0.131 0.000 1.166 34 N CA -0.165 52.939 53.050 0.089 0.000 1.081 34 N CB 0.785 39.307 38.487 0.059 0.000 1.378 34 N HN 0.217 nan 8.380 nan 0.000 0.520 35 A N 1.920 124.860 122.820 0.200 0.000 1.902 35 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 35 A C 1.954 179.711 177.584 0.288 0.000 1.181 35 A CA 1.533 53.764 52.037 0.324 0.000 0.623 35 A CB -0.493 18.770 19.000 0.439 0.000 0.818 35 A HN 0.712 nan 8.150 nan 0.000 0.443 36 E N -0.149 120.184 120.200 0.221 0.000 2.097 36 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 36 E C 2.073 178.760 176.600 0.145 0.000 1.000 36 E CA 1.343 57.854 56.400 0.185 0.000 0.804 36 E CB -0.278 29.490 29.700 0.113 0.000 0.740 36 E HN 0.557 nan 8.360 nan 0.000 0.454 37 A N 0.975 123.852 122.820 0.095 0.000 1.898 37 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 37 A C 2.406 180.002 177.584 0.020 0.000 1.181 37 A CA 1.620 53.690 52.037 0.055 0.000 0.620 37 A CB -0.779 18.242 19.000 0.035 0.000 0.819 37 A HN 0.423 nan 8.150 nan 0.000 0.442 38 A N -1.228 121.577 122.820 -0.024 0.000 1.883 38 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 38 A C 2.100 179.564 177.584 -0.201 0.000 1.186 38 A CA 1.628 53.570 52.037 -0.158 0.000 0.624 38 A CB -0.918 17.916 19.000 -0.276 0.000 0.822 38 A HN 0.620 nan 8.150 nan 0.000 0.444 39 Y N -0.263 120.000 120.300 -0.062 0.000 2.274 39 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 39 Y C 2.871 178.776 175.900 0.008 0.000 1.145 39 Y CA 0.860 58.918 58.100 -0.071 0.000 1.203 39 Y CB -0.188 38.246 38.460 -0.044 0.000 0.984 39 Y HN 0.368 nan 8.280 nan 0.000 0.533 40 A N 0.149 123.066 122.820 0.162 0.000 1.930 40 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 40 A C 2.147 179.809 177.584 0.129 0.000 1.175 40 A CA 1.532 53.656 52.037 0.144 0.000 0.627 40 A CB -0.915 18.143 19.000 0.097 0.000 0.815 40 A HN 0.487 nan 8.150 nan 0.000 0.443 41 I N -0.696 119.905 120.570 0.051 0.000 2.179 41 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 41 I C 2.812 178.940 176.117 0.019 0.000 1.088 41 I CA 1.799 63.105 61.300 0.010 0.000 1.357 41 I CB -0.386 37.587 38.000 -0.046 0.000 1.051 41 I HN 0.513 nan 8.210 nan 0.000 0.409 42 Q N 0.358 120.162 119.800 0.008 0.000 2.061 42 Q HA -0.328 4.012 4.340 -0.000 0.000 0.204 42 Q C 2.263 178.337 176.000 0.124 0.000 0.984 42 Q CA 2.219 58.039 55.803 0.029 0.000 0.846 42 Q CB -0.179 28.544 28.738 -0.024 0.000 0.902 42 Q HN 0.552 nan 8.270 nan 0.000 0.421 43 H N 0.282 119.405 119.070 0.087 0.000 2.321 43 H HA -0.120 4.436 4.556 -0.000 0.000 0.300 43 H C 1.927 177.315 175.328 0.101 0.000 1.087 43 H CA 2.082 58.199 56.048 0.115 0.000 1.319 43 H CB -0.128 29.706 29.762 0.121 0.000 1.379 43 H HN 0.260 nan 8.280 nan 0.000 0.501 44 I N 0.730 121.351 120.570 0.085 0.000 2.118 44 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 44 I C 1.798 177.922 176.117 0.012 0.000 1.070 44 I CA 1.460 62.777 61.300 0.029 0.000 1.327 44 I CB -1.050 36.973 38.000 0.039 0.000 1.034 44 I HN 0.409 nan 8.210 nan 0.000 0.405 45 N N 0.645 119.357 118.700 0.019 0.000 2.270 45 N HA -0.079 4.661 4.740 -0.000 0.000 0.181 45 N C 2.015 177.587 175.510 0.103 0.000 1.016 45 N CA 0.780 53.847 53.050 0.029 0.000 0.870 45 N CB -0.365 38.120 38.487 -0.003 0.000 0.979 45 N HN 0.174 nan 8.380 nan 0.000 0.431 46 V N 1.056 121.042 119.914 0.120 0.000 2.307 46 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 46 V C 2.411 178.584 176.094 0.132 0.000 1.045 46 V CA 1.457 63.899 62.300 0.236 0.000 1.024 46 V CB -0.463 31.470 31.823 0.183 0.000 0.651 46 V HN 0.190 nan 8.190 nan 0.000 0.449 47 Q N -0.344 119.429 119.800 -0.045 0.000 2.096 47 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 47 Q C 2.113 178.123 176.000 0.018 0.000 0.982 47 Q CA 2.316 58.077 55.803 -0.071 0.000 0.850 47 Q CB -0.592 28.030 28.738 -0.194 0.000 0.901 47 Q HN 0.864 nan 8.270 nan 0.000 0.422 48 H N -0.313 118.732 119.070 -0.042 0.000 2.321 48 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 48 H C 1.191 176.491 175.328 -0.048 0.000 1.087 48 H CA 2.044 58.070 56.048 -0.038 0.000 1.319 48 H CB 0.089 29.828 29.762 -0.039 0.000 1.379 48 H HN 0.247 nan 8.280 nan 0.000 0.501 49 D N -0.362 120.086 120.400 0.079 0.000 2.144 49 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 49 D C 2.408 178.660 176.300 -0.081 0.000 0.978 49 D CA 1.095 55.052 54.000 -0.071 0.000 0.833 49 D CB -0.335 40.304 40.800 -0.268 0.000 0.961 49 D HN 0.270 nan 8.370 nan 0.000 0.470 50 V N 1.239 121.171 119.914 0.030 0.000 2.407 50 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 50 V C 2.412 178.496 176.094 -0.016 0.000 1.055 50 V CA 1.713 64.047 62.300 0.057 0.000 1.049 50 V CB -0.718 31.165 31.823 0.100 0.000 0.662 50 V HN 0.201 nan 8.190 nan 0.000 0.455 51 A N -0.644 122.136 122.820 -0.065 0.000 2.067 51 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 51 A C 1.959 179.472 177.584 -0.118 0.000 1.158 51 A CA 1.262 53.241 52.037 -0.097 0.000 0.661 51 A CB -0.327 18.589 19.000 -0.140 0.000 0.801 51 A HN 0.695 nan 8.150 nan 0.000 0.452 52 Q N -1.419 118.298 119.800 -0.138 0.000 2.246 52 Q HA 0.339 4.679 4.340 -0.000 0.000 0.202 52 Q C 0.935 176.889 176.000 -0.076 0.000 0.883 52 Q CA 0.256 55.988 55.803 -0.118 0.000 0.952 52 Q CB 0.283 28.938 28.738 -0.138 0.000 1.078 52 Q HN 0.780 nan 8.270 nan 0.000 0.493 53 G N 1.872 110.641 108.800 -0.052 0.000 2.157 53 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.248 53 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.248 53 G C 0.123 175.018 174.900 -0.009 0.000 0.979 53 G CA -0.242 44.844 45.100 -0.023 0.000 0.650 53 G HN 0.293 nan 8.290 nan 0.000 0.529 54 R N 0.523 121.003 120.500 -0.033 0.000 2.489 54 R HA 0.389 4.729 4.340 -0.000 0.000 0.287 54 R C 0.651 177.059 176.300 0.181 0.000 1.053 54 R CA -0.294 55.793 56.100 -0.023 0.000 1.036 54 R CB 0.280 30.397 30.300 -0.305 0.000 0.966 54 R HN 0.340 nan 8.270 nan 0.000 0.432 55 R N 3.735 124.381 120.500 0.244 0.000 2.229 55 R HA 0.194 4.534 4.340 -0.000 0.000 0.332 55 R C -0.929 175.543 176.300 0.287 0.000 0.989 55 R CA -0.563 55.674 56.100 0.228 0.000 0.842 55 R CB 1.092 31.465 30.300 0.122 0.000 1.119 55 R HN 0.343 nan 8.270 nan 0.000 0.456 56 V N 6.342 126.347 119.914 0.151 0.000 2.521 56 V HA -0.007 4.113 4.120 -0.000 0.000 0.286 56 V C 1.157 177.232 176.094 -0.031 0.000 1.034 56 V CA 0.183 62.433 62.300 -0.084 0.000 1.045 56 V CB 1.301 33.050 31.823 -0.123 0.000 0.974 56 V HN 0.815 nan 8.190 nan 0.000 0.480 57 V N 1.731 121.616 119.914 -0.049 0.000 3.604 57 V HA 0.811 4.931 4.120 -0.000 0.000 0.277 57 V C 0.681 176.756 176.094 -0.030 0.000 1.399 57 V CA 0.856 63.158 62.300 0.003 0.000 1.034 57 V CB -0.021 31.848 31.823 0.077 0.000 0.824 57 V HN 1.097 nan 8.190 nan 0.000 0.439 58 G N 0.335 109.085 108.800 -0.084 0.000 2.360 58 G HA2 0.482 4.442 3.960 -0.000 0.000 0.276 58 G HA3 0.482 4.442 3.960 -0.000 0.000 0.276 58 G C -1.767 173.070 174.900 -0.104 0.000 1.256 58 G CA -0.857 44.188 45.100 -0.090 0.000 0.890 58 G HN 0.259 nan 8.290 nan 0.000 0.486 59 R N -0.132 120.321 120.500 -0.079 0.000 2.867 59 R HA 0.659 4.999 4.340 -0.000 0.000 0.268 59 R C -0.923 175.376 176.300 -0.002 0.000 1.014 59 R CA -0.938 55.153 56.100 -0.015 0.000 0.946 59 R CB 2.160 32.458 30.300 -0.004 0.000 1.208 59 R HN 0.686 nan 8.270 nan 0.000 0.477 60 K N 1.503 121.949 120.400 0.077 0.000 2.270 60 K HA 0.370 4.690 4.320 -0.000 0.000 0.255 60 K C -1.129 175.579 176.600 0.180 0.000 0.936 60 K CA -0.507 55.824 56.287 0.073 0.000 0.809 60 K CB 1.855 34.379 32.500 0.041 0.000 1.131 60 K HN 0.337 nan 8.250 nan 0.000 0.427 61 V N 2.813 122.820 119.914 0.155 0.000 2.427 61 V HA 0.566 4.686 4.120 -0.000 0.000 0.286 61 V C 0.676 176.835 176.094 0.107 0.000 1.034 61 V CA -0.527 61.886 62.300 0.188 0.000 0.893 61 V CB 1.240 33.169 31.823 0.176 0.000 0.982 61 V HN 0.919 nan 8.190 nan 0.000 0.452 62 G N 2.705 111.559 108.800 0.090 0.000 2.714 62 G HA2 0.630 4.590 3.960 -0.000 0.000 0.292 62 G HA3 0.630 4.590 3.960 -0.000 0.000 0.292 62 G C -0.422 174.494 174.900 0.027 0.000 1.308 62 G CA -1.176 43.958 45.100 0.056 0.000 0.964 62 G HN 0.895 nan 8.290 nan 0.000 0.484 63 L N -0.466 120.782 121.223 0.042 0.000 3.713 63 L HA -0.240 4.100 4.340 -0.000 0.000 0.499 63 L C 1.625 178.511 176.870 0.028 0.000 1.281 63 L CA 0.513 55.382 54.840 0.050 0.000 0.796 63 L CB -2.153 39.959 42.059 0.088 0.000 1.535 63 L HN 0.802 nan 8.230 nan 0.000 0.851 64 T N -5.554 109.052 114.554 0.087 0.000 3.060 64 T HA 0.071 4.421 4.350 -0.000 0.000 0.249 64 T C 0.771 175.527 174.700 0.093 0.000 1.079 64 T CA 0.094 62.227 62.100 0.056 0.000 1.013 64 T CB -0.014 68.889 68.868 0.057 0.000 0.975 64 T HN 0.550 nan 8.240 nan 0.000 0.518 65 H N 2.204 121.259 119.070 -0.026 0.000 2.604 65 H HA 0.192 4.748 4.556 0.000 0.000 0.306 65 H C -1.831 173.485 175.328 -0.020 0.000 1.075 65 H CA -2.153 53.885 56.048 -0.018 0.000 1.357 65 H CB 1.803 31.558 29.762 -0.011 0.000 1.426 65 H HN 0.105 nan 8.280 nan 0.000 0.470 66 P HA -0.127 nan 4.420 nan 0.000 0.222 66 P C 1.414 178.736 177.300 0.038 0.000 1.147 66 P CA 1.143 64.257 63.100 0.024 0.000 0.790 66 P CB 0.367 32.065 31.700 -0.004 0.000 0.780 67 K N -0.312 120.126 120.400 0.063 0.000 1.973 67 K HA -0.110 4.210 4.320 -0.000 0.000 0.212 67 K C 1.860 178.488 176.600 0.046 0.000 1.047 67 K CA 1.551 57.870 56.287 0.053 0.000 0.937 67 K CB -0.850 31.689 32.500 0.064 0.000 0.721 67 K HN -0.089 nan 8.250 nan 0.000 0.440 68 V N 1.744 121.693 119.914 0.059 0.000 2.469 68 V HA -0.290 3.830 4.120 -0.000 0.000 0.251 68 V C 2.260 178.383 176.094 0.047 0.000 1.064 68 V CA 1.710 64.033 62.300 0.039 0.000 1.066 68 V CB -0.578 31.255 31.823 0.016 0.000 0.667 68 V HN 0.393 nan 8.190 nan 0.000 0.461 69 Q N -0.791 119.036 119.800 0.045 0.000 2.050 69 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 69 Q C 2.511 178.517 176.000 0.010 0.000 0.980 69 Q CA 1.500 57.319 55.803 0.025 0.000 0.840 69 Q CB -0.219 28.519 28.738 0.000 0.000 0.898 69 Q HN 0.559 nan 8.270 nan 0.000 0.424 70 Q N 0.685 120.490 119.800 0.010 0.000 2.020 70 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 70 Q C 1.815 177.821 176.000 0.011 0.000 0.982 70 Q CA 1.336 57.142 55.803 0.004 0.000 0.838 70 Q CB -0.482 28.259 28.738 0.005 0.000 0.899 70 Q HN 0.452 nan 8.270 nan 0.000 0.423 71 Q N -0.120 119.692 119.800 0.019 0.000 2.576 71 Q HA -0.144 4.196 4.340 -0.000 0.000 0.218 71 Q C 0.242 176.262 176.000 0.034 0.000 0.983 71 Q CA 0.668 56.485 55.803 0.023 0.000 0.920 71 Q CB 0.220 28.972 28.738 0.023 0.000 0.973 71 Q HN 0.163 nan 8.270 nan 0.000 0.528 72 L N -1.605 119.642 121.223 0.039 0.000 3.217 72 L HA 0.339 4.679 4.340 -0.000 0.000 0.288 72 L C 0.829 177.722 176.870 0.039 0.000 1.202 72 L CA 0.814 55.691 54.840 0.062 0.000 1.027 72 L CB 1.254 43.380 42.059 0.111 0.000 1.427 72 L HN 0.212 nan 8.230 nan 0.000 0.600 73 G N -0.049 108.752 108.800 0.002 0.000 2.141 73 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.242 73 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.242 73 G C 0.109 174.959 174.900 -0.083 0.000 0.982 73 G CA 0.205 45.288 45.100 -0.027 0.000 0.662 73 G HN 0.333 nan 8.290 nan 0.000 0.527 74 V N -2.917 116.934 119.914 -0.104 0.000 3.141 74 V HA 0.883 5.003 4.120 -0.000 0.000 0.312 74 V C 0.306 176.335 176.094 -0.110 0.000 1.157 74 V CA -0.137 62.056 62.300 -0.179 0.000 1.041 74 V CB 2.094 33.673 31.823 -0.406 0.000 1.071 74 V HN 0.233 nan 8.190 nan 0.000 0.441 75 D N -1.488 118.847 120.400 -0.110 0.000 2.503 75 D HA 0.181 4.821 4.640 -0.000 0.000 0.218 75 D C 0.283 176.542 176.300 -0.068 0.000 1.183 75 D CA -0.070 53.891 54.000 -0.065 0.000 0.827 75 D CB 0.344 41.122 40.800 -0.037 0.000 1.034 75 D HN 0.468 nan 8.370 nan 0.000 0.510 76 Q N 0.991 120.733 119.800 -0.097 0.000 2.257 76 Q HA 0.403 4.743 4.340 -0.000 0.000 0.262 76 Q C -2.357 173.554 176.000 -0.149 0.000 0.997 76 Q CA -1.703 54.055 55.803 -0.075 0.000 0.873 76 Q CB 2.590 31.362 28.738 0.058 0.000 1.312 76 Q HN 0.113 nan 8.270 nan 0.000 0.450 77 P HA 0.261 nan 4.420 nan 0.000 0.333 77 P C -0.804 176.401 177.300 -0.158 0.000 1.315 77 P CA -0.154 62.684 63.100 -0.437 0.000 0.746 77 P CB 0.778 31.974 31.700 -0.840 0.000 1.575 78 D N -2.293 118.055 120.400 -0.088 0.000 2.756 78 D HA 0.538 5.178 4.640 -0.000 0.000 0.226 78 D C -1.553 175.030 176.300 0.470 0.000 1.186 78 D CA -0.427 53.734 54.000 0.268 0.000 0.845 78 D CB 1.287 42.148 40.800 0.101 0.000 1.610 78 D HN 0.267 nan 8.370 nan 0.000 0.465 79 F N 0.196 120.427 119.950 0.468 0.000 2.576 79 F HA 0.906 5.433 4.527 -0.000 0.000 0.313 79 F C -0.355 175.588 175.800 0.238 0.000 1.078 79 F CA -0.675 57.536 58.000 0.352 0.000 0.921 79 F CB 1.851 41.076 39.000 0.374 0.000 1.232 79 F HN 0.311 nan 8.300 nan 0.000 0.459 80 G N 0.685 109.684 108.800 0.333 0.000 2.658 80 G HA2 0.585 4.545 3.960 -0.000 0.000 0.292 80 G HA3 0.585 4.545 3.960 -0.000 0.000 0.292 80 G C -1.760 173.288 174.900 0.248 0.000 1.320 80 G CA -1.110 44.099 45.100 0.182 0.000 0.933 80 G HN 0.741 nan 8.290 nan 0.000 0.476 81 T N 1.008 115.638 114.554 0.127 0.000 2.794 81 T HA 0.536 4.886 4.350 -0.000 0.000 0.280 81 T C -0.022 174.572 174.700 -0.176 0.000 0.987 81 T CA -0.159 61.922 62.100 -0.031 0.000 0.993 81 T CB 1.052 69.861 68.868 -0.099 0.000 0.939 81 T HN 0.276 nan 8.240 nan 0.000 0.449 82 L N 3.353 124.434 121.223 -0.236 0.000 2.309 82 L HA 0.622 4.962 4.340 -0.000 0.000 0.282 82 L C -0.826 175.874 176.870 -0.284 0.000 1.036 82 L CA -0.839 53.920 54.840 -0.135 0.000 0.806 82 L CB 0.870 42.872 42.059 -0.095 0.000 1.220 82 L HN 0.541 nan 8.230 nan 0.000 0.429 83 F N 0.075 120.123 119.950 0.163 0.000 2.492 83 F HA 0.471 4.998 4.527 0.000 0.000 0.327 83 F C 1.160 177.031 175.800 0.118 0.000 1.079 83 F CA -0.504 57.564 58.000 0.113 0.000 0.967 83 F CB 1.787 40.831 39.000 0.073 0.000 1.169 83 F HN 0.548 nan 8.300 nan 0.000 0.472 84 A N 1.077 124.052 122.820 0.259 0.000 1.927 84 A HA -0.289 4.031 4.320 -0.000 0.000 0.220 84 A C 1.685 179.290 177.584 0.036 0.000 1.185 84 A CA 2.429 54.544 52.037 0.130 0.000 0.639 84 A CB -1.247 17.804 19.000 0.085 0.000 0.820 84 A HN 0.914 nan 8.150 nan 0.000 0.451 85 D N -1.358 119.069 120.400 0.045 0.000 2.378 85 D HA -0.059 4.581 4.640 -0.000 0.000 0.222 85 D C 1.476 177.705 176.300 -0.119 0.000 0.980 85 D CA 0.876 54.836 54.000 -0.067 0.000 0.907 85 D CB -0.400 40.369 40.800 -0.052 0.000 0.899 85 D HN 0.493 nan 8.370 nan 0.000 0.527 86 M N -0.164 119.428 119.600 -0.013 0.000 2.558 86 M HA 0.081 4.561 4.480 -0.000 0.000 0.255 86 M C 0.325 176.384 176.300 -0.402 0.000 1.113 86 M CA -0.046 55.241 55.300 -0.021 0.000 1.097 86 M CB 0.450 33.209 32.600 0.266 0.000 1.426 86 M HN 0.180 nan 8.290 nan 0.000 0.488 87 C N 1.572 120.514 119.300 -0.596 0.000 2.303 87 C HA 0.325 4.785 4.460 -0.000 0.000 0.341 87 C C -0.495 174.137 174.990 -0.597 0.000 1.244 87 C CA -0.785 57.703 59.018 -0.884 0.000 1.765 87 C CB -1.017 26.395 27.740 -0.548 0.000 2.379 87 C HN 0.299 nan 8.230 nan 0.000 0.530 88 Y N 3.630 123.704 120.300 -0.377 0.000 2.361 88 Y HA 0.525 5.075 4.550 -0.000 0.000 0.332 88 Y C 1.117 176.923 175.900 -0.157 0.000 1.101 88 Y CA 0.363 58.338 58.100 -0.209 0.000 1.137 88 Y CB 1.353 39.705 38.460 -0.180 0.000 1.207 88 Y HN 0.859 nan 8.280 nan 0.000 0.463 89 G N 0.958 109.772 108.800 0.024 0.000 2.572 89 G HA2 0.083 4.043 3.960 -0.000 0.000 0.261 89 G HA3 0.083 4.043 3.960 -0.000 0.000 0.261 89 G C -0.801 174.109 174.900 0.017 0.000 1.197 89 G CA -0.544 44.557 45.100 0.002 0.000 0.870 89 G HN 0.616 nan 8.290 nan 0.000 0.548 90 D N -0.731 119.668 120.400 -0.002 0.000 2.525 90 D HA -0.097 4.543 4.640 -0.000 0.000 0.235 90 D C 1.109 177.402 176.300 -0.012 0.000 1.137 90 D CA 0.893 54.888 54.000 -0.008 0.000 0.868 90 D CB -0.038 40.751 40.800 -0.019 0.000 1.180 90 D HN 0.658 nan 8.370 nan 0.000 0.465 91 N N 1.194 119.883 118.700 -0.019 0.000 2.754 91 N HA -0.240 4.500 4.740 -0.000 0.000 0.248 91 N C -0.581 174.913 175.510 -0.027 0.000 1.093 91 N CA 0.370 53.406 53.050 -0.023 0.000 0.699 91 N CB -0.413 38.064 38.487 -0.016 0.000 1.016 91 N HN 0.586 nan 8.380 nan 0.000 0.552 92 E N -0.075 120.104 120.200 -0.034 0.000 2.330 92 E HA 0.506 4.856 4.350 -0.000 0.000 0.256 92 E C -0.045 176.497 176.600 -0.097 0.000 1.146 92 E CA -0.635 55.752 56.400 -0.022 0.000 0.945 92 E CB 0.936 30.675 29.700 0.066 0.000 1.182 92 E HN 0.221 nan 8.360 nan 0.000 0.480 93 I N 2.293 122.815 120.570 -0.080 0.000 2.321 93 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 93 I C -0.478 175.495 176.117 -0.240 0.000 0.998 93 I CA -0.302 60.913 61.300 -0.142 0.000 1.227 93 I CB 0.952 38.920 38.000 -0.054 0.000 1.368 93 I HN 0.291 nan 8.210 nan 0.000 0.466 94 I N 8.436 128.723 120.570 -0.472 0.000 2.331 94 I HA 0.302 4.472 4.170 -0.000 0.000 0.292 94 I C -2.225 173.784 176.117 -0.180 0.000 0.998 94 I CA -2.069 58.863 61.300 -0.614 0.000 1.267 94 I CB 1.103 38.466 38.000 -1.061 0.000 1.386 94 I HN 0.232 nan 8.210 nan 0.000 0.476 95 P HA -0.042 nan 4.420 nan 0.000 0.267 95 P C 0.391 177.819 177.300 0.213 0.000 1.209 95 P CA 0.023 63.189 63.100 0.109 0.000 0.763 95 P CB 0.310 32.069 31.700 0.099 0.000 0.816 96 F N 3.875 123.923 119.950 0.163 0.000 2.202 96 F HA -0.226 4.301 4.527 -0.000 0.000 0.301 96 F C 1.944 177.817 175.800 0.122 0.000 1.082 96 F CA 2.221 60.342 58.000 0.201 0.000 1.313 96 F CB -0.407 38.676 39.000 0.139 0.000 1.024 96 F HN 0.266 nan 8.300 nan 0.000 0.495 97 S N -0.385 115.348 115.700 0.055 0.000 2.515 97 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 97 S C 1.969 176.536 174.600 -0.055 0.000 0.987 97 S CA 0.594 58.769 58.200 -0.041 0.000 0.936 97 S CB -0.513 62.719 63.200 0.055 0.000 0.766 97 S HN 0.447 nan 8.310 nan 0.000 0.528 98 R N 1.829 122.325 120.500 -0.006 0.000 2.091 98 R HA 0.024 4.364 4.340 -0.000 0.000 0.238 98 R C 0.012 176.308 176.300 -0.007 0.000 1.136 98 R CA 1.308 57.422 56.100 0.024 0.000 0.959 98 R CB -0.581 29.770 30.300 0.085 0.000 0.856 98 R HN 0.348 nan 8.270 nan 0.000 0.437 99 V N 1.876 121.760 119.914 -0.050 0.000 2.417 99 V HA 0.276 4.396 4.120 -0.000 0.000 0.291 99 V C -0.718 175.297 176.094 -0.131 0.000 1.024 99 V CA -1.071 61.200 62.300 -0.048 0.000 0.861 99 V CB 1.454 33.287 31.823 0.018 0.000 0.985 99 V HN 0.152 nan 8.190 nan 0.000 0.436 100 L N 5.647 126.815 121.223 -0.092 0.000 2.361 100 L HA 0.366 4.706 4.340 -0.000 0.000 0.278 100 L C 0.629 177.466 176.870 -0.054 0.000 1.113 100 L CA 0.624 55.402 54.840 -0.103 0.000 0.849 100 L CB 0.119 42.120 42.059 -0.097 0.000 1.155 100 L HN 0.857 nan 8.230 nan 0.000 0.452 101 Q N 3.975 123.757 119.800 -0.030 0.000 2.454 101 Q HA -0.156 4.184 4.340 -0.000 0.000 0.341 101 Q C -2.223 173.934 176.000 0.261 0.000 1.437 101 Q CA 0.128 56.017 55.803 0.143 0.000 0.935 101 Q CB -1.403 27.483 28.738 0.247 0.000 1.164 101 Q HN 0.517 nan 8.270 nan 0.000 0.373 102 P HA 0.344 nan 4.420 nan 0.000 0.278 102 P C -0.493 176.770 177.300 -0.061 0.000 1.238 102 P CA -0.119 62.980 63.100 -0.002 0.000 0.794 102 P CB 1.011 32.597 31.700 -0.190 0.000 0.955 103 R N 1.615 122.072 120.500 -0.072 0.000 2.725 103 R HA 0.591 4.931 4.340 -0.000 0.000 0.277 103 R C -0.512 175.670 176.300 -0.196 0.000 0.987 103 R CA -0.709 55.258 56.100 -0.222 0.000 0.901 103 R CB 1.133 31.204 30.300 -0.380 0.000 1.207 103 R HN 0.396 nan 8.270 nan 0.000 0.463 104 I N -0.802 119.581 120.570 -0.312 0.000 2.648 104 I HA 0.572 4.742 4.170 -0.000 0.000 0.304 104 I C -0.270 175.728 176.117 -0.197 0.000 1.009 104 I CA -0.732 60.410 61.300 -0.263 0.000 1.114 104 I CB 1.621 39.350 38.000 -0.452 0.000 1.293 104 I HN 0.602 nan 8.210 nan 0.000 0.449 105 E N 2.971 123.111 120.200 -0.100 0.000 2.383 105 E HA 0.848 5.198 4.350 -0.000 0.000 0.275 105 E C -1.565 175.032 176.600 -0.005 0.000 0.918 105 E CA -1.426 54.941 56.400 -0.055 0.000 0.764 105 E CB 2.036 31.705 29.700 -0.052 0.000 1.252 105 E HN 0.795 nan 8.360 nan 0.000 0.449 106 A N 2.046 124.879 122.820 0.021 0.000 2.310 106 A HA 0.515 4.835 4.320 -0.000 0.000 0.299 106 A C -0.403 177.211 177.584 0.049 0.000 1.147 106 A CA -0.378 51.685 52.037 0.043 0.000 0.818 106 A CB 0.623 19.657 19.000 0.057 0.000 1.096 106 A HN 0.655 nan 8.150 nan 0.000 0.495 107 E N 0.937 121.167 120.200 0.050 0.000 2.429 107 E HA 0.448 4.798 4.350 -0.000 0.000 0.276 107 E C -1.464 175.162 176.600 0.043 0.000 0.953 107 E CA -0.665 55.764 56.400 0.048 0.000 0.787 107 E CB 2.115 31.842 29.700 0.045 0.000 1.307 107 E HN 0.581 nan 8.360 nan 0.000 0.458 108 I N 1.555 122.147 120.570 0.037 0.000 2.336 108 I HA 0.383 4.553 4.170 -0.000 0.000 0.292 108 I C -0.252 175.884 176.117 0.031 0.000 0.991 108 I CA -0.335 60.986 61.300 0.035 0.000 1.227 108 I CB 1.364 39.379 38.000 0.025 0.000 1.366 108 I HN 0.463 nan 8.210 nan 0.000 0.466 109 A N 7.868 130.711 122.820 0.038 0.000 2.312 109 A HA 0.854 5.174 4.320 -0.000 0.000 0.326 109 A C -0.749 176.864 177.584 0.049 0.000 1.172 109 A CA -0.504 51.550 52.037 0.029 0.000 0.821 109 A CB 0.765 19.785 19.000 0.032 0.000 1.166 109 A HN 0.676 nan 8.150 nan 0.000 0.493 110 L N 2.174 123.419 121.223 0.036 0.000 2.346 110 L HA 0.651 4.991 4.340 -0.000 0.000 0.274 110 L C -0.795 176.114 176.870 0.065 0.000 1.007 110 L CA -1.003 53.868 54.840 0.053 0.000 0.818 110 L CB 1.944 44.011 42.059 0.014 0.000 1.284 110 L HN 0.409 nan 8.230 nan 0.000 0.424 111 V N 3.437 123.420 119.914 0.116 0.000 2.555 111 V HA 0.478 4.598 4.120 -0.000 0.000 0.302 111 V C -0.043 176.093 176.094 0.069 0.000 1.038 111 V CA -0.572 61.802 62.300 0.122 0.000 0.887 111 V CB 2.142 34.114 31.823 0.248 0.000 0.991 111 V HN 0.497 nan 8.190 nan 0.000 0.434 112 L N 3.560 124.804 121.223 0.034 0.000 2.309 112 L HA 0.471 4.811 4.340 -0.000 0.000 0.282 112 L C 0.867 177.729 176.870 -0.013 0.000 1.036 112 L CA -0.674 54.163 54.840 -0.005 0.000 0.806 112 L CB 1.371 43.419 42.059 -0.019 0.000 1.220 112 L HN 0.677 nan 8.230 nan 0.000 0.429 113 N N 1.339 120.016 118.700 -0.039 0.000 2.331 113 N HA -0.059 4.681 4.740 -0.000 0.000 0.180 113 N C 0.194 175.686 175.510 -0.030 0.000 1.019 113 N CA 0.619 53.642 53.050 -0.044 0.000 0.881 113 N CB -0.054 38.396 38.487 -0.062 0.000 0.972 113 N HN 0.538 nan 8.380 nan 0.000 0.435 114 R N -0.591 119.892 120.500 -0.030 0.000 2.752 114 R HA 0.325 4.665 4.340 -0.000 0.000 0.271 114 R C -1.803 174.479 176.300 -0.031 0.000 1.026 114 R CA -0.676 55.407 56.100 -0.028 0.000 0.901 114 R CB 0.677 30.959 30.300 -0.030 0.000 1.243 114 R HN -0.238 nan 8.270 nan 0.000 0.463 115 D N 1.270 121.651 120.400 -0.031 0.000 2.423 115 D HA 0.212 4.852 4.640 -0.000 0.000 0.238 115 D C -0.105 176.169 176.300 -0.044 0.000 1.142 115 D CA 0.213 54.191 54.000 -0.037 0.000 0.884 115 D CB 0.782 41.563 40.800 -0.033 0.000 1.199 115 D HN 0.322 nan 8.370 nan 0.000 0.438 116 L N 3.499 124.689 121.223 -0.054 0.000 2.502 116 L HA 0.208 4.548 4.340 -0.000 0.000 0.247 116 L C -1.515 175.314 176.870 -0.068 0.000 1.180 116 L CA -1.251 53.552 54.840 -0.061 0.000 0.956 116 L CB 1.716 43.732 42.059 -0.071 0.000 1.282 116 L HN 0.214 nan 8.230 nan 0.000 0.470 117 P HA -0.012 nan 4.420 nan 0.000 0.227 117 P C 0.638 177.901 177.300 -0.061 0.000 1.161 117 P CA 0.298 63.363 63.100 -0.058 0.000 0.788 117 P CB 0.473 32.146 31.700 -0.045 0.000 0.822 118 A N 1.008 123.794 122.820 -0.056 0.000 2.451 118 A HA 0.288 4.608 4.320 -0.000 0.000 0.266 118 A C 1.460 179.005 177.584 -0.066 0.000 1.119 118 A CA 0.250 52.256 52.037 -0.052 0.000 0.786 118 A CB -0.285 18.692 19.000 -0.040 0.000 1.061 118 A HN 0.261 nan 8.150 nan 0.000 0.503 119 T N -0.825 113.690 114.554 -0.066 0.000 3.118 119 T HA -0.032 4.318 4.350 -0.000 0.000 0.260 119 T C 0.360 175.020 174.700 -0.068 0.000 1.139 119 T CA 1.078 63.129 62.100 -0.082 0.000 1.085 119 T CB -0.219 68.601 68.868 -0.079 0.000 0.934 119 T HN 0.688 nan 8.240 nan 0.000 0.518 120 D N 0.315 120.686 120.400 -0.047 0.000 2.696 120 D HA 0.203 4.843 4.640 -0.000 0.000 0.269 120 D C 0.292 176.581 176.300 -0.017 0.000 1.319 120 D CA -0.854 53.129 54.000 -0.029 0.000 0.826 120 D CB -0.909 39.879 40.800 -0.019 0.000 1.086 120 D HN 0.510 nan 8.370 nan 0.000 0.481 121 I N 2.121 122.674 120.570 -0.028 0.000 2.845 121 I HA -0.013 4.157 4.170 -0.000 0.000 0.296 121 I C 0.397 176.520 176.117 0.011 0.000 1.216 121 I CA 0.495 61.785 61.300 -0.017 0.000 1.438 121 I CB 0.684 38.662 38.000 -0.037 0.000 1.342 121 I HN 0.150 nan 8.210 nan 0.000 0.577 122 T N 3.508 118.079 114.554 0.029 0.000 2.943 122 T HA 0.207 4.557 4.350 -0.000 0.000 0.284 122 T C 0.799 175.561 174.700 0.103 0.000 1.015 122 T CA -0.508 61.637 62.100 0.076 0.000 1.042 122 T CB 1.192 70.107 68.868 0.079 0.000 1.055 122 T HN 0.600 nan 8.240 nan 0.000 0.500 123 F N 1.970 121.911 119.950 -0.015 0.000 2.087 123 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 123 F C 2.361 178.167 175.800 0.011 0.000 1.100 123 F CA 2.701 60.678 58.000 -0.039 0.000 1.226 123 F CB -0.234 38.736 39.000 -0.049 0.000 0.983 123 F HN 0.858 nan 8.300 nan 0.000 0.479 124 D N -0.632 119.931 120.400 0.272 0.000 2.178 124 D HA -0.205 4.435 4.640 -0.000 0.000 0.202 124 D C 1.673 178.041 176.300 0.114 0.000 0.974 124 D CA 1.499 55.638 54.000 0.233 0.000 0.841 124 D CB -0.758 40.159 40.800 0.195 0.000 0.953 124 D HN 0.486 nan 8.370 nan 0.000 0.478 125 E N 0.198 120.432 120.200 0.056 0.000 2.152 125 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 125 E C 2.233 178.821 176.600 -0.020 0.000 0.983 125 E CA 0.199 56.610 56.400 0.018 0.000 0.818 125 E CB -0.039 29.665 29.700 0.007 0.000 0.758 125 E HN 0.177 nan 8.360 nan 0.000 0.467 126 L N -0.074 121.102 121.223 -0.080 0.000 2.093 126 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 126 L C 1.984 178.765 176.870 -0.148 0.000 1.085 126 L CA 1.388 56.137 54.840 -0.152 0.000 0.755 126 L CB -0.251 41.653 42.059 -0.258 0.000 0.904 126 L HN 0.096 nan 8.230 nan 0.000 0.435 127 Y N 0.274 120.452 120.300 -0.204 0.000 2.114 127 Y HA -0.343 4.207 4.550 0.000 0.000 0.282 127 Y C 2.648 178.485 175.900 -0.106 0.000 1.165 127 Y CA 2.106 60.107 58.100 -0.165 0.000 1.148 127 Y CB -0.694 37.681 38.460 -0.140 0.000 0.972 127 Y HN 0.395 nan 8.280 nan 0.000 0.504 128 N N -0.292 118.466 118.700 0.096 0.000 2.520 128 N HA -0.101 4.639 4.740 -0.000 0.000 0.185 128 N C 1.361 176.866 175.510 -0.009 0.000 1.068 128 N CA 0.764 53.831 53.050 0.028 0.000 0.911 128 N CB -0.008 38.485 38.487 0.011 0.000 0.961 128 N HN 0.347 nan 8.380 nan 0.000 0.446 129 A N 0.147 122.954 122.820 -0.022 0.000 2.267 129 A HA 0.254 4.574 4.320 -0.000 0.000 0.213 129 A C 0.790 178.345 177.584 -0.048 0.000 1.192 129 A CA -0.300 51.712 52.037 -0.042 0.000 0.851 129 A CB 0.175 19.145 19.000 -0.051 0.000 0.881 129 A HN 0.155 nan 8.150 nan 0.000 0.494 130 I N 0.426 120.972 120.570 -0.041 0.000 2.396 130 I HA 0.097 4.267 4.170 -0.000 0.000 0.289 130 I C 1.291 177.358 176.117 -0.083 0.000 1.056 130 I CA -0.041 61.234 61.300 -0.041 0.000 1.365 130 I CB 1.406 39.396 38.000 -0.017 0.000 1.407 130 I HN 0.460 nan 8.210 nan 0.000 0.509 131 E N 5.828 125.962 120.200 -0.110 0.000 2.079 131 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 131 E C -0.464 175.852 176.600 -0.474 0.000 0.961 131 E CA 0.514 56.731 56.400 -0.305 0.000 0.823 131 E CB 0.407 29.957 29.700 -0.250 0.000 0.789 131 E HN 0.569 nan 8.360 nan 0.000 0.459 132 W N 0.224 121.533 121.300 0.015 0.000 2.936 132 W HA 0.463 5.123 4.660 0.000 0.000 0.338 132 W C -1.219 175.311 176.519 0.019 0.000 1.121 132 W CA -1.154 56.203 57.345 0.020 0.000 1.209 132 W CB 1.934 31.406 29.460 0.020 0.000 1.420 132 W HN -0.177 nan 8.180 nan 0.000 0.516 133 V N 5.809 125.914 119.914 0.319 0.000 2.448 133 V HA 0.816 4.936 4.120 -0.000 0.000 0.295 133 V C -0.937 175.256 176.094 0.164 0.000 1.025 133 V CA -0.744 61.670 62.300 0.189 0.000 0.859 133 V CB 0.933 32.832 31.823 0.127 0.000 0.988 133 V HN 0.537 nan 8.190 nan 0.000 0.431 134 L N 4.044 125.332 121.223 0.109 0.000 2.424 134 L HA 0.830 5.170 4.340 -0.000 0.000 0.258 134 L C -2.917 173.984 176.870 0.052 0.000 0.995 134 L CA -2.079 52.801 54.840 0.066 0.000 0.821 134 L CB 2.315 44.389 42.059 0.026 0.000 1.383 134 L HN 0.373 nan 8.230 nan 0.000 0.410 135 P HA 0.430 nan 4.420 nan 0.000 0.279 135 P C -1.081 176.246 177.300 0.046 0.000 1.239 135 P CA -0.025 63.097 63.100 0.036 0.000 0.789 135 P CB 1.898 33.609 31.700 0.018 0.000 0.933 136 A N 3.303 126.158 122.820 0.057 0.000 2.515 136 A HA 0.737 5.057 4.320 -0.000 0.000 0.296 136 A C -1.162 176.470 177.584 0.080 0.000 1.094 136 A CA -0.832 51.256 52.037 0.085 0.000 0.718 136 A CB 1.171 20.233 19.000 0.103 0.000 1.307 136 A HN 0.462 nan 8.150 nan 0.000 0.408 137 L N 0.917 122.200 121.223 0.099 0.000 2.329 137 L HA 0.550 4.890 4.340 -0.000 0.000 0.279 137 L C 0.101 177.046 176.870 0.125 0.000 1.014 137 L CA -0.331 54.559 54.840 0.084 0.000 0.814 137 L CB 1.887 43.985 42.059 0.064 0.000 1.257 137 L HN 0.824 nan 8.230 nan 0.000 0.424 138 E N 2.226 122.483 120.200 0.095 0.000 2.145 138 E HA 0.335 4.685 4.350 -0.000 0.000 0.270 138 E C -1.337 175.318 176.600 0.091 0.000 0.906 138 E CA -0.669 55.806 56.400 0.127 0.000 0.761 138 E CB 1.970 31.732 29.700 0.104 0.000 1.116 138 E HN 0.301 nan 8.360 nan 0.000 0.408 139 V N 6.164 126.158 119.914 0.133 0.000 2.322 139 V HA 0.090 4.210 4.120 -0.000 0.000 0.258 139 V C 0.477 176.653 176.094 0.137 0.000 1.074 139 V CA -0.559 61.814 62.300 0.122 0.000 0.909 139 V CB 0.181 32.121 31.823 0.195 0.000 1.090 139 V HN 0.462 nan 8.190 nan 0.000 0.486 140 V N 2.623 122.615 119.914 0.130 0.000 2.953 140 V HA 0.993 5.113 4.120 -0.000 0.000 0.304 140 V C 0.624 176.895 176.094 0.295 0.000 1.073 140 V CA 0.063 62.492 62.300 0.215 0.000 1.064 140 V CB 1.207 33.203 31.823 0.288 0.000 1.047 140 V HN 0.779 nan 8.190 nan 0.000 0.478 141 G N 0.881 109.828 108.800 0.246 0.000 2.690 141 G HA2 0.590 4.550 3.960 -0.000 0.000 0.291 141 G HA3 0.590 4.550 3.960 -0.000 0.000 0.291 141 G C -1.292 173.464 174.900 -0.239 0.000 1.403 141 G CA -0.411 44.776 45.100 0.145 0.000 0.864 141 G HN 1.054 nan 8.290 nan 0.000 0.480 142 S N -1.031 114.357 115.700 -0.520 0.000 2.532 142 S HA 0.505 4.975 4.470 -0.000 0.000 0.299 142 S C 0.597 174.928 174.600 -0.449 0.000 1.105 142 S CA -0.674 57.040 58.200 -0.811 0.000 1.018 142 S CB 1.508 63.698 63.200 -1.683 0.000 1.021 142 S HN 0.448 nan 8.310 nan 0.000 0.483 143 R N 2.745 123.045 120.500 -0.335 0.000 2.310 143 R HA 0.419 4.759 4.340 -0.000 0.000 0.202 143 R C -0.280 175.889 176.300 -0.218 0.000 0.933 143 R CA 0.345 56.311 56.100 -0.223 0.000 1.054 143 R CB -0.253 29.945 30.300 -0.169 0.000 0.985 143 R HN 0.575 nan 8.270 nan 0.000 0.489 144 I N 0.625 121.021 120.570 -0.290 0.000 2.359 144 I HA 0.231 4.401 4.170 -0.000 0.000 0.294 144 I C 0.374 176.364 176.117 -0.213 0.000 0.987 144 I CA -0.970 60.193 61.300 -0.228 0.000 1.225 144 I CB 1.371 39.239 38.000 -0.219 0.000 1.366 144 I HN -0.072 nan 8.210 nan 0.000 0.466 145 R N 5.605 126.030 120.500 -0.124 0.000 2.474 145 R HA -0.146 4.194 4.340 -0.000 0.000 0.290 145 R C -0.137 176.140 176.300 -0.037 0.000 0.918 145 R CA 0.859 56.917 56.100 -0.070 0.000 1.130 145 R CB -0.123 30.151 30.300 -0.044 0.000 0.881 145 R HN 0.675 nan 8.270 nan 0.000 0.416 146 D N 3.525 123.932 120.400 0.012 0.000 2.792 146 D HA -0.243 4.397 4.640 -0.000 0.000 0.231 146 D C -0.292 176.129 176.300 0.202 0.000 1.160 146 D CA 1.409 55.468 54.000 0.099 0.000 0.697 146 D CB -0.888 39.953 40.800 0.068 0.000 1.070 146 D HN 0.833 nan 8.370 nan 0.000 0.426 147 W N -0.373 120.908 121.300 -0.031 0.000 4.973 147 W HA -0.283 4.377 4.660 -0.000 0.000 0.350 147 W C 0.919 177.420 176.519 -0.031 0.000 1.280 147 W CA 1.006 58.330 57.345 -0.035 0.000 0.854 147 W CB -2.160 27.278 29.460 -0.036 0.000 2.367 147 W HN 0.210 nan 8.180 nan 0.000 1.511 148 S N 1.089 116.842 115.700 0.089 0.000 3.517 148 S HA 0.409 4.879 4.470 -0.000 0.000 0.284 148 S C -0.209 174.401 174.600 0.017 0.000 1.260 148 S CA -0.273 57.960 58.200 0.056 0.000 0.975 148 S CB -0.401 62.814 63.200 0.026 0.000 1.540 148 S HN 0.159 nan 8.310 nan 0.000 0.506 149 I N 4.261 124.861 120.570 0.050 0.000 2.465 149 I HA 0.466 4.636 4.170 -0.000 0.000 0.291 149 I C -0.237 175.901 176.117 0.036 0.000 1.014 149 I CA -0.230 61.078 61.300 0.014 0.000 1.093 149 I CB 1.912 39.921 38.000 0.015 0.000 1.267 149 I HN 0.491 nan 8.210 nan 0.000 0.431 150 Q N 4.165 123.974 119.800 0.016 0.000 2.252 150 Q HA 0.295 4.635 4.340 -0.000 0.000 0.256 150 Q C 0.681 176.717 176.000 0.059 0.000 1.020 150 Q CA -0.626 55.211 55.803 0.056 0.000 0.913 150 Q CB 0.966 29.740 28.738 0.060 0.000 1.286 150 Q HN 0.634 nan 8.270 nan 0.000 0.480 151 F N 1.060 120.992 119.950 -0.030 0.000 2.063 151 F HA -0.276 4.251 4.527 -0.000 0.000 0.298 151 F C 1.910 177.655 175.800 -0.091 0.000 1.109 151 F CA 1.917 59.889 58.000 -0.047 0.000 1.212 151 F CB -0.281 38.703 39.000 -0.027 0.000 0.973 151 F HN 0.318 nan 8.300 nan 0.000 0.480 152 V N 0.662 120.579 119.914 0.005 0.000 2.490 152 V HA -0.286 3.834 4.120 -0.000 0.000 0.250 152 V C 2.053 178.017 176.094 -0.217 0.000 1.061 152 V CA 2.347 64.576 62.300 -0.119 0.000 1.064 152 V CB -0.615 31.232 31.823 0.040 0.000 0.670 152 V HN 0.399 nan 8.190 nan 0.000 0.461 153 D N -0.371 119.933 120.400 -0.159 0.000 2.097 153 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 153 D C 2.190 178.348 176.300 -0.237 0.000 0.984 153 D CA 2.045 55.943 54.000 -0.170 0.000 0.826 153 D CB -0.399 40.328 40.800 -0.122 0.000 0.973 153 D HN 0.492 nan 8.370 nan 0.000 0.460 154 T N 1.190 115.586 114.554 -0.263 0.000 2.674 154 T HA -0.111 4.239 4.350 -0.000 0.000 0.265 154 T C 2.399 176.879 174.700 -0.367 0.000 1.039 154 T CA 0.961 62.891 62.100 -0.282 0.000 1.150 154 T CB -0.721 68.004 68.868 -0.238 0.000 0.864 154 T HN -0.044 nan 8.240 nan 0.000 0.427 155 V N 2.244 121.819 119.914 -0.565 0.000 2.252 155 V HA -0.222 3.898 4.120 -0.000 0.000 0.249 155 V C 3.071 178.862 176.094 -0.505 0.000 1.056 155 V CA 1.839 63.706 62.300 -0.722 0.000 1.022 155 V CB -1.446 29.667 31.823 -1.182 0.000 0.641 155 V HN 0.607 nan 8.190 nan 0.000 0.445 156 A N -0.265 122.321 122.820 -0.389 0.000 1.940 156 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 156 A C 1.825 179.294 177.584 -0.192 0.000 1.176 156 A CA 1.995 53.884 52.037 -0.246 0.000 0.631 156 A CB -0.592 18.293 19.000 -0.191 0.000 0.814 156 A HN 0.541 nan 8.150 nan 0.000 0.446 157 D N -0.435 119.840 120.400 -0.209 0.000 2.663 157 D HA 0.032 4.672 4.640 -0.000 0.000 0.243 157 D C 0.324 176.540 176.300 -0.140 0.000 1.218 157 D CA 0.001 53.898 54.000 -0.173 0.000 0.846 157 D CB -1.137 39.537 40.800 -0.210 0.000 1.014 157 D HN 0.310 nan 8.370 nan 0.000 0.476 158 N N 0.895 119.518 118.700 -0.129 0.000 2.725 158 N HA -0.313 4.426 4.740 -0.000 0.000 0.251 158 N C 0.113 175.575 175.510 -0.080 0.000 1.031 158 N CA 0.995 54.001 53.050 -0.073 0.000 0.720 158 N CB -1.476 37.026 38.487 0.024 0.000 0.930 158 N HN 0.318 nan 8.380 nan 0.000 0.543 159 A N -0.647 122.074 122.820 -0.165 0.000 2.783 159 A HA -0.181 4.139 4.320 -0.000 0.000 0.292 159 A C 1.183 178.733 177.584 -0.057 0.000 1.495 159 A CA 1.788 53.745 52.037 -0.133 0.000 0.787 159 A CB -2.093 16.866 19.000 -0.068 0.000 1.017 159 A HN 1.751 nan 8.150 nan 0.000 0.516 160 S N -3.504 112.138 115.700 -0.096 0.000 3.549 160 S HA -0.257 4.213 4.470 -0.000 0.000 0.366 160 S C 0.615 175.228 174.600 0.022 0.000 1.012 160 S CA 0.631 58.780 58.200 -0.085 0.000 1.141 160 S CB -2.673 60.474 63.200 -0.089 0.000 0.910 160 S HN 1.550 nan 8.310 nan 0.000 0.471 161 C N 0.761 120.083 119.300 0.036 0.000 2.652 161 C HA 0.544 5.004 4.460 -0.000 0.000 0.412 161 C C 1.897 176.948 174.990 0.103 0.000 1.294 161 C CA 0.433 59.509 59.018 0.096 0.000 2.127 161 C CB 0.481 28.295 27.740 0.122 0.000 2.691 161 C HN 0.833 nan 8.230 nan 0.000 0.615 162 G N 1.499 110.385 108.800 0.143 0.000 2.474 162 G HA2 0.557 4.517 3.960 -0.000 0.000 0.205 162 G HA3 0.557 4.517 3.960 -0.000 0.000 0.205 162 G C -0.025 174.991 174.900 0.194 0.000 1.934 162 G CA 0.767 45.951 45.100 0.140 0.000 0.713 162 G HN 1.035 nan 8.290 nan 0.000 0.773 163 V N -2.102 117.944 119.914 0.221 0.000 3.167 163 V HA 0.898 5.018 4.120 -0.000 0.000 0.310 163 V C -1.094 175.189 176.094 0.315 0.000 1.207 163 V CA -1.308 61.152 62.300 0.265 0.000 1.059 163 V CB 1.363 33.363 31.823 0.296 0.000 1.079 163 V HN 1.117 nan 8.190 nan 0.000 0.446 164 Y N 0.329 120.740 120.300 0.185 0.000 2.588 164 Y HA 0.910 5.460 4.550 -0.000 0.000 0.343 164 Y C -0.911 175.081 175.900 0.153 0.000 1.065 164 Y CA -1.180 56.999 58.100 0.132 0.000 1.038 164 Y CB 1.726 40.243 38.460 0.096 0.000 1.297 164 Y HN 1.039 nan 8.280 nan 0.000 0.467 165 V N 3.159 123.188 119.914 0.192 0.000 2.709 165 V HA 0.723 4.843 4.120 -0.000 0.000 0.308 165 V C -1.520 174.661 176.094 0.145 0.000 1.062 165 V CA -0.941 61.419 62.300 0.100 0.000 0.901 165 V CB 1.503 33.351 31.823 0.043 0.000 1.003 165 V HN 0.850 nan 8.190 nan 0.000 0.425 166 I N 5.927 126.559 120.570 0.103 0.000 2.441 166 I HA 0.783 4.953 4.170 -0.000 0.000 0.295 166 I C 0.916 177.052 176.117 0.031 0.000 0.994 166 I CA 0.305 61.661 61.300 0.093 0.000 1.144 166 I CB 1.910 39.977 38.000 0.111 0.000 1.314 166 I HN 0.887 nan 8.210 nan 0.000 0.445 167 G N 3.132 111.942 108.800 0.017 0.000 3.099 167 G HA2 0.861 4.821 3.960 -0.000 0.000 0.151 167 G HA3 0.861 4.821 3.960 -0.000 0.000 0.151 167 G C -0.458 174.423 174.900 -0.032 0.000 1.265 167 G CA -0.362 44.731 45.100 -0.012 0.000 0.981 167 G HN 0.828 nan 8.290 nan 0.000 0.601 168 G N -1.561 107.218 108.800 -0.035 0.000 2.559 168 G HA2 0.606 4.566 3.960 -0.000 0.000 0.291 168 G HA3 0.606 4.566 3.960 -0.000 0.000 0.291 168 G C -3.361 171.526 174.900 -0.023 0.000 1.424 168 G CA -0.747 44.328 45.100 -0.042 0.000 0.786 168 G HN 0.502 nan 8.290 nan 0.000 0.485 169 P HA 0.482 nan 4.420 nan 0.000 0.276 169 P C -0.137 177.145 177.300 -0.031 0.000 1.244 169 P CA -0.169 62.915 63.100 -0.026 0.000 0.801 169 P CB 1.009 32.712 31.700 0.005 0.000 1.006 170 A N 2.268 125.021 122.820 -0.112 0.000 2.450 170 A HA 0.286 4.606 4.320 -0.000 0.000 0.255 170 A C -0.029 177.631 177.584 0.128 0.000 1.096 170 A CA -0.030 51.922 52.037 -0.142 0.000 0.778 170 A CB -0.291 18.300 19.000 -0.680 0.000 1.031 170 A HN 0.426 nan 8.150 nan 0.000 0.494 171 Q N 1.743 121.731 119.800 0.314 0.000 2.377 171 Q HA 0.402 4.742 4.340 -0.000 0.000 0.271 171 Q C -0.629 175.619 176.000 0.413 0.000 1.077 171 Q CA -0.929 55.072 55.803 0.330 0.000 0.820 171 Q CB 1.877 30.728 28.738 0.188 0.000 1.347 171 Q HN 0.707 nan 8.270 nan 0.000 0.444 172 R N 1.811 122.452 120.500 0.235 0.000 2.490 172 R HA 0.218 4.558 4.340 -0.000 0.000 0.278 172 R C -1.499 174.839 176.300 0.064 0.000 1.069 172 R CA -1.693 54.429 56.100 0.036 0.000 1.080 172 R CB 0.124 30.391 30.300 -0.055 0.000 1.030 172 R HN 0.415 nan 8.270 nan 0.000 0.491 173 P HA -0.060 nan 4.420 nan 0.000 0.219 173 P C 0.077 177.429 177.300 0.087 0.000 1.150 173 P CA 0.719 63.884 63.100 0.108 0.000 0.814 173 P CB 0.147 31.933 31.700 0.143 0.000 0.787 174 A N 0.363 123.195 122.820 0.021 0.000 2.537 174 A HA 0.384 4.704 4.320 -0.000 0.000 0.260 174 A C 1.578 179.167 177.584 0.010 0.000 1.082 174 A CA 0.753 52.780 52.037 -0.016 0.000 0.765 174 A CB -1.391 17.588 19.000 -0.035 0.000 1.019 174 A HN 0.407 nan 8.150 nan 0.000 0.507 175 G N 1.600 110.402 108.800 0.003 0.000 2.225 175 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.254 175 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.254 175 G C 0.275 175.209 174.900 0.056 0.000 0.988 175 G CA 0.219 45.333 45.100 0.022 0.000 0.625 175 G HN 0.780 nan 8.290 nan 0.000 0.527 176 L N 1.449 122.722 121.223 0.084 0.000 2.410 176 L HA 0.290 4.630 4.340 -0.000 0.000 0.273 176 L C 0.135 177.080 176.870 0.125 0.000 1.152 176 L CA -0.239 54.664 54.840 0.104 0.000 0.855 176 L CB 0.791 42.924 42.059 0.123 0.000 1.129 176 L HN 0.173 nan 8.230 nan 0.000 0.463 177 D N 3.987 124.447 120.400 0.100 0.000 2.393 177 D HA 0.165 4.805 4.640 -0.000 0.000 0.232 177 D C 0.668 177.015 176.300 0.078 0.000 1.192 177 D CA 0.030 54.091 54.000 0.101 0.000 0.882 177 D CB 0.854 41.698 40.800 0.073 0.000 1.038 177 D HN 0.355 nan 8.370 nan 0.000 0.499 178 L N 3.296 124.578 121.223 0.097 0.000 2.477 178 L HA 0.138 4.478 4.340 -0.000 0.000 0.220 178 L C 2.267 178.981 176.870 -0.260 0.000 1.106 178 L CA 0.172 54.990 54.840 -0.036 0.000 0.851 178 L CB 0.095 42.169 42.059 0.026 0.000 0.994 178 L HN 0.328 nan 8.230 nan 0.000 0.462 179 K N 0.785 121.089 120.400 -0.159 0.000 2.067 179 K HA -0.014 4.306 4.320 -0.000 0.000 0.203 179 K C 0.674 177.233 176.600 -0.068 0.000 1.048 179 K CA 1.011 57.194 56.287 -0.173 0.000 0.954 179 K CB 0.234 32.783 32.500 0.080 0.000 0.737 179 K HN 0.197 nan 8.250 nan 0.000 0.444 180 N N 0.612 119.306 118.700 -0.010 0.000 2.451 180 N HA 0.081 4.821 4.740 -0.000 0.000 0.264 180 N C -1.077 174.437 175.510 0.007 0.000 1.167 180 N CA -0.409 52.643 53.050 0.004 0.000 0.898 180 N CB 0.391 38.891 38.487 0.022 0.000 1.176 180 N HN 0.253 nan 8.380 nan 0.000 0.507 181 C N 0.122 119.419 119.300 -0.005 0.000 2.289 181 C HA 0.762 5.222 4.460 -0.000 0.000 0.340 181 C C 1.177 176.178 174.990 0.018 0.000 1.152 181 C CA -1.852 57.173 59.018 0.012 0.000 1.650 181 C CB -1.398 26.349 27.740 0.013 0.000 2.203 181 C HN 0.355 nan 8.230 nan 0.000 0.511 182 A N 6.402 129.238 122.820 0.027 0.000 2.462 182 A HA 0.554 4.873 4.320 -0.000 0.000 0.243 182 A C 0.093 177.706 177.584 0.049 0.000 1.076 182 A CA 0.072 52.128 52.037 0.032 0.000 0.773 182 A CB 0.259 19.276 19.000 0.029 0.000 1.010 182 A HN 1.020 nan 8.150 nan 0.000 0.493 183 M N 2.573 122.204 119.600 0.052 0.000 2.326 183 M HA 0.404 4.884 4.480 -0.000 0.000 0.306 183 M C -1.466 174.879 176.300 0.075 0.000 1.054 183 M CA -0.384 54.959 55.300 0.072 0.000 0.922 183 M CB 1.633 34.274 32.600 0.068 0.000 1.632 183 M HN 0.658 nan 8.290 nan 0.000 0.436 184 K N 5.621 126.081 120.400 0.099 0.000 2.378 184 K HA 0.566 4.886 4.320 -0.000 0.000 0.252 184 K C -1.251 175.434 176.600 0.141 0.000 0.931 184 K CA -0.572 55.771 56.287 0.093 0.000 0.794 184 K CB 3.041 35.574 32.500 0.055 0.000 1.181 184 K HN 0.877 nan 8.250 nan 0.000 0.425 185 M N 1.882 121.560 119.600 0.129 0.000 2.321 185 M HA 0.251 4.731 4.480 -0.000 0.000 0.315 185 M C -0.817 175.579 176.300 0.159 0.000 1.052 185 M CA -0.355 55.047 55.300 0.170 0.000 0.936 185 M CB 2.027 34.730 32.600 0.172 0.000 1.639 185 M HN 0.748 nan 8.290 nan 0.000 0.433 186 T N 1.566 116.218 114.554 0.163 0.000 2.888 186 T HA 0.589 4.939 4.350 -0.000 0.000 0.284 186 T C -0.722 173.981 174.700 0.004 0.000 1.017 186 T CA -0.938 61.210 62.100 0.080 0.000 1.022 186 T CB 1.730 70.629 68.868 0.051 0.000 1.013 186 T HN 0.850 nan 8.240 nan 0.000 0.465 187 R N 2.245 122.658 120.500 -0.144 0.000 2.387 187 R HA 0.318 4.658 4.340 -0.000 0.000 0.314 187 R C -0.280 175.841 176.300 -0.299 0.000 0.958 187 R CA -0.456 55.345 56.100 -0.499 0.000 0.846 187 R CB 0.310 30.253 30.300 -0.596 0.000 1.147 187 R HN 0.822 nan 8.270 nan 0.000 0.447 188 N N 4.217 122.739 118.700 -0.298 0.000 2.707 188 N HA -0.290 4.450 4.740 -0.000 0.000 0.253 188 N C -0.770 174.681 175.510 -0.098 0.000 0.998 188 N CA 1.403 54.356 53.050 -0.162 0.000 0.751 188 N CB -0.886 37.512 38.487 -0.148 0.000 0.920 188 N HN 0.960 nan 8.380 nan 0.000 0.539 189 N N -1.727 116.928 118.700 -0.075 0.000 2.925 189 N HA -0.186 4.554 4.740 -0.000 0.000 0.244 189 N C -0.641 174.850 175.510 -0.030 0.000 1.000 189 N CA 1.618 54.647 53.050 -0.035 0.000 0.895 189 N CB -0.590 37.881 38.487 -0.027 0.000 1.119 189 N HN 0.862 nan 8.380 nan 0.000 0.569 190 E N -0.069 120.106 120.200 -0.041 0.000 2.272 190 E HA 0.400 4.750 4.350 -0.000 0.000 0.269 190 E C -0.619 175.975 176.600 -0.009 0.000 0.877 190 E CA -0.770 55.615 56.400 -0.025 0.000 0.755 190 E CB 2.123 31.805 29.700 -0.030 0.000 1.192 190 E HN 0.029 nan 8.360 nan 0.000 0.422 191 E N 1.928 122.130 120.200 0.005 0.000 2.465 191 E HA 0.007 4.357 4.350 -0.000 0.000 0.260 191 E C 0.455 177.072 176.600 0.030 0.000 0.980 191 E CA 0.333 56.747 56.400 0.024 0.000 0.927 191 E CB 1.094 30.805 29.700 0.018 0.000 0.934 191 E HN 0.566 nan 8.360 nan 0.000 0.459 192 V N 0.331 120.279 119.914 0.057 0.000 3.485 192 V HA 0.328 4.448 4.120 -0.000 0.000 0.280 192 V C 0.266 176.397 176.094 0.062 0.000 1.495 192 V CA -0.087 62.252 62.300 0.064 0.000 1.018 192 V CB 0.992 32.878 31.823 0.106 0.000 0.818 192 V HN 0.359 nan 8.190 nan 0.000 0.436 193 S N 0.178 115.919 115.700 0.068 0.000 2.547 193 S HA 0.787 5.257 4.470 -0.000 0.000 0.270 193 S C -0.808 173.826 174.600 0.058 0.000 1.150 193 S CA 0.441 58.673 58.200 0.054 0.000 0.850 193 S CB 2.013 65.246 63.200 0.053 0.000 1.118 193 S HN 1.516 nan 8.310 nan 0.000 0.461 194 S N 1.575 117.305 115.700 0.050 0.000 2.615 194 S HA 1.006 5.476 4.470 -0.000 0.000 0.269 194 S C -0.029 174.604 174.600 0.056 0.000 1.161 194 S CA -0.140 58.092 58.200 0.053 0.000 0.817 194 S CB 0.935 64.160 63.200 0.042 0.000 1.131 194 S HN 1.909 nan 8.310 nan 0.000 0.467 195 G N 0.258 109.090 108.800 0.053 0.000 2.392 195 G HA2 0.651 4.611 3.960 -0.000 0.000 0.260 195 G HA3 0.651 4.611 3.960 -0.000 0.000 0.260 195 G C -2.015 172.906 174.900 0.034 0.000 1.226 195 G CA -0.360 44.771 45.100 0.051 0.000 0.913 195 G HN 1.289 nan 8.290 nan 0.000 0.483 196 R N -1.601 118.911 120.500 0.019 0.000 2.712 196 R HA 0.569 4.909 4.340 -0.000 0.000 0.272 196 R C 1.022 177.308 176.300 -0.024 0.000 1.032 196 R CA -0.229 55.871 56.100 0.001 0.000 0.874 196 R CB 0.966 31.263 30.300 -0.004 0.000 1.256 196 R HN 1.361 nan 8.270 nan 0.000 0.468 197 G N 0.536 109.311 108.800 -0.042 0.000 2.507 197 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.221 197 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.221 197 G C 1.244 176.087 174.900 -0.095 0.000 1.119 197 G CA 1.336 46.384 45.100 -0.087 0.000 0.751 197 G HN 0.730 nan 8.290 nan 0.000 0.574 198 S N 0.493 116.150 115.700 -0.072 0.000 2.474 198 S HA -0.009 4.461 4.470 -0.000 0.000 0.235 198 S C 1.786 176.328 174.600 -0.095 0.000 0.997 198 S CA 1.239 59.406 58.200 -0.055 0.000 0.949 198 S CB -0.169 63.014 63.200 -0.029 0.000 0.766 198 S HN 0.608 nan 8.310 nan 0.000 0.517 199 E N 0.050 120.161 120.200 -0.148 0.000 2.347 199 E HA -0.001 4.349 4.350 -0.000 0.000 0.196 199 E C 0.347 176.685 176.600 -0.438 0.000 1.008 199 E CA 0.324 56.525 56.400 -0.331 0.000 0.852 199 E CB -0.133 29.336 29.700 -0.384 0.000 0.783 199 E HN 0.527 nan 8.360 nan 0.000 0.505 200 C N 2.219 121.399 119.300 -0.200 0.000 2.225 200 C HA 0.242 4.702 4.460 -0.000 0.000 0.437 200 C C 1.169 176.135 174.990 -0.040 0.000 1.039 200 C CA -0.312 58.647 59.018 -0.099 0.000 1.406 200 C CB -2.234 25.493 27.740 -0.022 0.000 1.548 200 C HN 0.501 nan 8.230 nan 0.000 0.515 201 L N 3.807 124.992 121.223 -0.065 0.000 3.737 201 L HA -0.287 4.053 4.340 -0.000 0.000 0.418 201 L C 1.510 178.389 176.870 0.015 0.000 1.216 201 L CA 0.990 55.814 54.840 -0.027 0.000 0.915 201 L CB -1.531 40.523 42.059 -0.008 0.000 1.834 201 L HN 1.089 nan 8.230 nan 0.000 0.943 202 G N -1.248 107.548 108.800 -0.006 0.000 2.347 202 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.247 202 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.247 202 G C 0.119 175.091 174.900 0.119 0.000 1.037 202 G CA 0.622 45.742 45.100 0.033 0.000 0.622 202 G HN 0.791 nan 8.290 nan 0.000 0.521 203 H N -0.466 118.623 119.070 0.032 0.000 3.153 203 H HA 0.289 4.845 4.556 -0.000 0.000 0.323 203 H C -2.549 172.833 175.328 0.090 0.000 1.096 203 H CA -0.223 55.876 56.048 0.084 0.000 1.385 203 H CB 1.472 31.327 29.762 0.155 0.000 2.027 203 H HN -0.037 nan 8.280 nan 0.000 0.499 204 P HA -0.073 nan 4.420 nan 0.000 0.217 204 P C 1.706 179.115 177.300 0.180 0.000 1.148 204 P CA 1.046 64.208 63.100 0.104 0.000 0.828 204 P CB 0.329 32.029 31.700 -0.001 0.000 0.783 205 L N -1.491 119.937 121.223 0.342 0.000 2.376 205 L HA -0.081 4.259 4.340 -0.000 0.000 0.219 205 L C 1.876 178.804 176.870 0.097 0.000 1.133 205 L CA 0.849 55.690 54.840 0.001 0.000 0.816 205 L CB -0.808 40.908 42.059 -0.572 0.000 0.933 205 L HN 0.032 nan 8.230 nan 0.000 0.449 206 N N 0.898 119.776 118.700 0.296 0.000 2.142 206 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 206 N C 1.984 177.620 175.510 0.211 0.000 1.023 206 N CA 1.494 54.701 53.050 0.261 0.000 0.852 206 N CB -0.165 38.454 38.487 0.219 0.000 0.998 206 N HN 0.288 nan 8.380 nan 0.000 0.424 207 A N 1.034 123.956 122.820 0.169 0.000 1.902 207 A HA 0.025 4.345 4.320 -0.000 0.000 0.217 207 A C 2.366 180.084 177.584 0.223 0.000 1.181 207 A CA 1.916 54.057 52.037 0.172 0.000 0.623 207 A CB -0.830 18.233 19.000 0.105 0.000 0.818 207 A HN 0.309 nan 8.150 nan 0.000 0.443 208 A N -0.594 122.300 122.820 0.124 0.000 1.902 208 A HA 0.000 4.320 4.320 -0.000 0.000 0.217 208 A C 2.248 179.868 177.584 0.059 0.000 1.181 208 A CA 1.806 53.881 52.037 0.063 0.000 0.623 208 A CB -0.936 18.049 19.000 -0.027 0.000 0.818 208 A HN 0.372 nan 8.150 nan 0.000 0.443 209 V N -1.978 117.980 119.914 0.073 0.000 2.261 209 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 209 V C 2.183 178.341 176.094 0.106 0.000 1.047 209 V CA 1.978 64.318 62.300 0.066 0.000 1.015 209 V CB -1.030 30.859 31.823 0.110 0.000 0.642 209 V HN 0.870 nan 8.190 nan 0.000 0.446 210 W N 0.474 121.785 121.300 0.018 0.000 2.318 210 W HA -0.296 4.364 4.660 -0.000 0.000 0.313 210 W C 2.234 178.751 176.519 -0.003 0.000 1.221 210 W CA 2.286 59.645 57.345 0.023 0.000 1.266 210 W CB -0.411 29.081 29.460 0.053 0.000 1.150 210 W HN 0.234 nan 8.180 nan 0.000 0.496 211 L N 1.571 122.908 121.223 0.190 0.000 2.017 211 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 211 L C 2.553 179.260 176.870 -0.272 0.000 1.073 211 L CA 2.913 57.696 54.840 -0.094 0.000 0.745 211 L CB -1.526 40.607 42.059 0.123 0.000 0.894 211 L HN 0.082 nan 8.230 nan 0.000 0.432 212 A N -0.347 122.381 122.820 -0.154 0.000 1.917 212 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 212 A C 2.428 179.885 177.584 -0.213 0.000 1.182 212 A CA 2.132 54.071 52.037 -0.163 0.000 0.633 212 A CB -0.605 18.333 19.000 -0.103 0.000 0.819 212 A HN 0.541 nan 8.150 nan 0.000 0.448 213 R N -0.797 119.561 120.500 -0.237 0.000 2.062 213 R HA -0.076 4.264 4.340 -0.000 0.000 0.231 213 R C 2.318 178.415 176.300 -0.339 0.000 1.136 213 R CA 1.296 57.246 56.100 -0.249 0.000 0.948 213 R CB -0.297 29.869 30.300 -0.224 0.000 0.845 213 R HN 0.314 nan 8.270 nan 0.000 0.430 214 K N 0.406 120.482 120.400 -0.540 0.000 2.015 214 K HA -0.164 4.156 4.320 -0.000 0.000 0.216 214 K C 2.064 178.399 176.600 -0.441 0.000 1.052 214 K CA 1.562 57.502 56.287 -0.578 0.000 0.937 214 K CB -0.189 31.771 32.500 -0.899 0.000 0.719 214 K HN 0.136 nan 8.250 nan 0.000 0.446 215 M N 0.015 119.337 119.600 -0.464 0.000 2.108 215 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 215 M C 2.339 178.490 176.300 -0.250 0.000 1.066 215 M CA 1.534 56.603 55.300 -0.385 0.000 1.107 215 M CB -1.301 31.082 32.600 -0.362 0.000 1.356 215 M HN 0.125 nan 8.290 nan 0.000 0.406 216 A N 0.262 122.952 122.820 -0.218 0.000 1.902 216 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 216 A C 2.411 179.910 177.584 -0.141 0.000 1.181 216 A CA 2.316 54.260 52.037 -0.155 0.000 0.623 216 A CB -0.864 18.056 19.000 -0.134 0.000 0.818 216 A HN 0.608 nan 8.150 nan 0.000 0.443 217 S N -1.188 114.412 115.700 -0.166 0.000 2.461 217 S HA 0.037 4.507 4.470 -0.000 0.000 0.228 217 S C 1.385 175.909 174.600 -0.128 0.000 1.005 217 S CA 0.924 59.043 58.200 -0.136 0.000 0.942 217 S CB -0.253 62.862 63.200 -0.142 0.000 0.776 217 S HN 0.176 nan 8.310 nan 0.000 0.514 218 L N 1.737 122.867 121.223 -0.156 0.000 2.599 218 L HA 0.382 4.722 4.340 -0.000 0.000 0.230 218 L C 1.883 178.690 176.870 -0.105 0.000 1.141 218 L CA 0.781 55.540 54.840 -0.135 0.000 0.877 218 L CB -1.092 40.870 42.059 -0.161 0.000 1.009 218 L HN 0.616 nan 8.230 nan 0.000 0.447 219 G N -0.086 108.655 108.800 -0.098 0.000 2.153 219 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.252 219 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.252 219 G C 0.368 175.228 174.900 -0.066 0.000 0.994 219 G CA 0.325 45.381 45.100 -0.072 0.000 0.698 219 G HN 0.505 nan 8.290 nan 0.000 0.521 220 E N 0.617 120.763 120.200 -0.091 0.000 3.406 220 E HA 0.289 4.639 4.350 -0.000 0.000 0.210 220 E C -2.729 173.804 176.600 -0.112 0.000 1.167 220 E CA -1.956 54.395 56.400 -0.081 0.000 1.132 220 E CB 1.276 30.936 29.700 -0.067 0.000 1.309 220 E HN 0.291 nan 8.360 nan 0.000 0.424 221 P HA -0.043 nan 4.420 nan 0.000 0.267 221 P C 0.059 177.299 177.300 -0.100 0.000 1.200 221 P CA -0.007 63.029 63.100 -0.107 0.000 0.772 221 P CB 0.685 32.336 31.700 -0.080 0.000 0.855 222 L N 3.009 124.164 121.223 -0.113 0.000 2.490 222 L HA 0.071 4.411 4.340 -0.000 0.000 0.274 222 L C 1.391 178.221 176.870 -0.066 0.000 1.201 222 L CA 0.383 55.166 54.840 -0.095 0.000 0.869 222 L CB -0.116 41.884 42.059 -0.099 0.000 1.123 222 L HN 0.305 nan 8.230 nan 0.000 0.484 223 R N 1.158 121.628 120.500 -0.051 0.000 2.536 223 R HA 0.261 4.601 4.340 -0.000 0.000 0.279 223 R C 0.023 176.308 176.300 -0.025 0.000 1.001 223 R CA -0.732 55.348 56.100 -0.034 0.000 1.027 223 R CB 1.465 31.750 30.300 -0.025 0.000 1.096 223 R HN 0.588 nan 8.270 nan 0.000 0.502 224 T N -0.357 114.186 114.554 -0.018 0.000 2.933 224 T HA 0.112 4.462 4.350 -0.000 0.000 0.306 224 T C 1.282 175.984 174.700 0.004 0.000 1.045 224 T CA 1.471 63.565 62.100 -0.009 0.000 1.143 224 T CB 0.183 69.046 68.868 -0.009 0.000 1.003 224 T HN 0.803 nan 8.240 nan 0.000 0.540 225 G N 3.806 112.617 108.800 0.018 0.000 2.241 225 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.244 225 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.244 225 G C -0.025 174.897 174.900 0.036 0.000 0.998 225 G CA 0.143 45.267 45.100 0.039 0.000 0.621 225 G HN 0.843 nan 8.290 nan 0.000 0.519 226 D N 0.289 120.696 120.400 0.011 0.000 2.449 226 D HA 0.397 5.037 4.640 -0.000 0.000 0.236 226 D C 0.583 176.886 176.300 0.005 0.000 1.149 226 D CA 0.187 54.186 54.000 -0.003 0.000 0.878 226 D CB 1.136 41.918 40.800 -0.029 0.000 1.198 226 D HN 0.455 nan 8.370 nan 0.000 0.446 227 I N 2.036 122.601 120.570 -0.008 0.000 2.392 227 I HA 0.346 4.516 4.170 -0.000 0.000 0.295 227 I C -0.738 175.343 176.117 -0.060 0.000 0.985 227 I CA -0.618 60.671 61.300 -0.018 0.000 1.221 227 I CB 0.713 38.704 38.000 -0.014 0.000 1.366 227 I HN 0.202 nan 8.210 nan 0.000 0.467 228 I N 8.015 128.558 120.570 -0.045 0.000 2.418 228 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 228 I C -0.794 175.295 176.117 -0.046 0.000 1.008 228 I CA -0.592 60.682 61.300 -0.044 0.000 1.104 228 I CB 1.615 39.604 38.000 -0.017 0.000 1.264 228 I HN 0.386 nan 8.210 nan 0.000 0.438 229 L N 6.022 127.204 121.223 -0.068 0.000 2.278 229 L HA 0.235 4.575 4.340 -0.000 0.000 0.287 229 L C 1.348 178.227 176.870 0.014 0.000 1.072 229 L CA -0.231 54.581 54.840 -0.046 0.000 0.819 229 L CB 1.164 43.169 42.059 -0.090 0.000 1.176 229 L HN 0.699 nan 8.230 nan 0.000 0.435 230 T N -1.150 113.420 114.554 0.027 0.000 3.129 230 T HA 0.368 4.718 4.350 -0.000 0.000 0.251 230 T C 0.764 175.499 174.700 0.059 0.000 1.117 230 T CA 0.177 62.307 62.100 0.050 0.000 1.034 230 T CB 0.109 69.003 68.868 0.043 0.000 0.968 230 T HN 0.882 nan 8.240 nan 0.000 0.526 231 G N 0.493 109.327 108.800 0.057 0.000 2.539 231 G HA2 0.394 4.354 3.960 -0.000 0.000 0.686 231 G HA3 0.394 4.354 3.960 -0.000 0.000 0.686 231 G C -0.352 174.601 174.900 0.089 0.000 1.258 231 G CA -0.680 44.464 45.100 0.073 0.000 0.846 231 G HN 0.893 nan 8.290 nan 0.000 0.647 232 A N 0.088 122.975 122.820 0.112 0.000 2.488 232 A HA 0.590 4.910 4.320 -0.000 0.000 0.249 232 A C 1.555 179.286 177.584 0.246 0.000 1.083 232 A CA 0.551 52.659 52.037 0.118 0.000 0.768 232 A CB 0.215 19.217 19.000 0.004 0.000 1.017 232 A HN 1.300 nan 8.150 nan 0.000 0.496 233 L N 2.265 123.579 121.223 0.150 0.000 2.375 233 L HA 0.236 4.576 4.340 -0.000 0.000 0.215 233 L C 1.351 178.323 176.870 0.170 0.000 1.108 233 L CA 0.905 55.823 54.840 0.130 0.000 0.830 233 L CB -0.146 41.955 42.059 0.071 0.000 0.959 233 L HN 0.834 nan 8.230 nan 0.000 0.457 234 G N -1.523 107.370 108.800 0.156 0.000 2.645 234 G HA2 0.484 4.444 3.960 -0.000 0.000 0.292 234 G HA3 0.484 4.444 3.960 -0.000 0.000 0.292 234 G C -2.983 171.917 174.900 -0.001 0.000 1.415 234 G CA -0.843 44.334 45.100 0.128 0.000 0.785 234 G HN -0.345 nan 8.290 nan 0.000 0.483 235 P HA 0.234 nan 4.420 nan 0.000 0.268 235 P C 0.513 177.746 177.300 -0.111 0.000 1.205 235 P CA -0.155 62.872 63.100 -0.121 0.000 0.771 235 P CB 0.546 32.200 31.700 -0.077 0.000 0.858 236 M N 2.365 121.867 119.600 -0.164 0.000 2.226 236 M HA 0.479 4.959 4.480 -0.000 0.000 0.324 236 M C -0.209 175.989 176.300 -0.170 0.000 1.112 236 M CA -0.503 54.691 55.300 -0.176 0.000 1.176 236 M CB 0.675 33.133 32.600 -0.238 0.000 1.430 236 M HN 0.158 nan 8.290 nan 0.000 0.462 237 V N 0.139 119.953 119.914 -0.167 0.000 2.962 237 V HA 0.916 5.036 4.120 -0.000 0.000 0.313 237 V C -0.355 175.647 176.094 -0.154 0.000 1.099 237 V CA -0.666 61.566 62.300 -0.113 0.000 0.971 237 V CB 1.516 33.355 31.823 0.027 0.000 1.028 237 V HN 1.218 nan 8.190 nan 0.000 0.430 238 A N 3.638 126.395 122.820 -0.104 0.000 2.462 238 A HA 0.637 4.957 4.320 -0.000 0.000 0.243 238 A C -0.038 177.542 177.584 -0.007 0.000 1.076 238 A CA -0.169 51.808 52.037 -0.099 0.000 0.773 238 A CB 0.387 19.344 19.000 -0.070 0.000 1.010 238 A HN 1.458 nan 8.150 nan 0.000 0.493 239 V N 3.727 123.596 119.914 -0.076 0.000 2.439 239 V HA 0.237 4.357 4.120 -0.000 0.000 0.282 239 V C 0.111 176.261 176.094 0.093 0.000 1.039 239 V CA -0.408 61.850 62.300 -0.071 0.000 0.913 239 V CB 1.014 32.521 31.823 -0.526 0.000 0.983 239 V HN 1.013 nan 8.190 nan 0.000 0.460 240 N N 2.060 120.800 118.700 0.067 0.000 2.362 240 N HA 0.719 5.459 4.740 -0.000 0.000 0.299 240 N C -0.215 175.090 175.510 -0.340 0.000 1.170 240 N CA -0.694 52.309 53.050 -0.079 0.000 0.825 240 N CB 1.393 39.822 38.487 -0.097 0.000 1.299 240 N HN 0.847 nan 8.380 nan 0.000 0.502 241 A N 0.396 122.628 122.820 -0.980 0.000 2.584 241 A HA 0.355 4.675 4.320 -0.000 0.000 0.239 241 A C 1.501 178.919 177.584 -0.277 0.000 1.043 241 A CA 0.954 52.471 52.037 -0.868 0.000 0.756 241 A CB -1.124 17.358 19.000 -0.864 0.000 0.963 241 A HN 1.038 nan 8.150 nan 0.000 0.511 242 G N 2.029 110.786 108.800 -0.070 0.000 2.205 242 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.261 242 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.261 242 G C 0.030 174.950 174.900 0.034 0.000 0.980 242 G CA 0.419 45.517 45.100 -0.003 0.000 0.632 242 G HN 0.904 nan 8.290 nan 0.000 0.533 243 D N 0.362 120.800 120.400 0.064 0.000 2.488 243 D HA 0.342 4.982 4.640 -0.000 0.000 0.238 243 D C 0.802 177.171 176.300 0.115 0.000 1.138 243 D CA 0.326 54.335 54.000 0.014 0.000 0.873 243 D CB 0.591 41.407 40.800 0.027 0.000 1.183 243 D HN 0.474 nan 8.370 nan 0.000 0.458 244 R N 2.881 123.324 120.500 -0.095 0.000 2.310 244 R HA 0.325 4.665 4.340 -0.000 0.000 0.324 244 R C -1.210 174.991 176.300 -0.165 0.000 0.955 244 R CA -0.548 55.541 56.100 -0.019 0.000 0.830 244 R CB 0.352 30.638 30.300 -0.024 0.000 1.154 244 R HN 0.196 nan 8.270 nan 0.000 0.458 245 F N 2.042 122.064 119.950 0.120 0.000 2.450 245 F HA 0.357 4.884 4.527 -0.000 0.000 0.332 245 F C 0.183 176.021 175.800 0.063 0.000 1.093 245 F CA -0.472 57.590 58.000 0.105 0.000 1.003 245 F CB 1.985 41.078 39.000 0.156 0.000 1.151 245 F HN 0.500 nan 8.300 nan 0.000 0.474 246 E N 1.963 122.304 120.200 0.234 0.000 2.290 246 E HA 0.741 5.091 4.350 -0.000 0.000 0.274 246 E C -1.852 174.844 176.600 0.159 0.000 0.889 246 E CA -0.751 55.732 56.400 0.138 0.000 0.760 246 E CB 1.665 31.423 29.700 0.097 0.000 1.206 246 E HN 0.710 nan 8.360 nan 0.000 0.419 247 A N 4.471 127.336 122.820 0.074 0.000 2.365 247 A HA 0.583 4.903 4.320 -0.000 0.000 0.318 247 A C -1.278 176.288 177.584 -0.030 0.000 1.091 247 A CA -0.626 51.471 52.037 0.100 0.000 0.763 247 A CB 0.970 20.024 19.000 0.090 0.000 1.248 247 A HN 0.727 nan 8.150 nan 0.000 0.442 248 H N 1.687 120.789 119.070 0.054 0.000 2.505 248 H HA 0.457 5.013 4.556 -0.000 0.000 0.338 248 H C -1.211 174.141 175.328 0.040 0.000 1.057 248 H CA -0.193 55.880 56.048 0.043 0.000 1.202 248 H CB 1.633 31.416 29.762 0.036 0.000 1.466 248 H HN 0.495 nan 8.280 nan 0.000 0.499 249 I N 2.596 123.238 120.570 0.121 0.000 2.382 249 I HA 0.048 4.218 4.170 -0.000 0.000 0.285 249 I C 0.623 176.790 176.117 0.084 0.000 1.007 249 I CA -0.387 60.965 61.300 0.087 0.000 1.142 249 I CB 1.683 39.718 38.000 0.058 0.000 1.289 249 I HN 0.454 nan 8.210 nan 0.000 0.453 250 E N 5.192 125.438 120.200 0.077 0.000 2.493 250 E HA 0.065 4.415 4.350 -0.000 0.000 0.255 250 E C 1.177 177.812 176.600 0.057 0.000 0.999 250 E CA 1.142 57.582 56.400 0.067 0.000 0.934 250 E CB 0.450 30.181 29.700 0.051 0.000 0.940 250 E HN 0.954 nan 8.360 nan 0.000 0.473 251 G N 3.865 112.701 108.800 0.060 0.000 2.205 251 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.261 251 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.261 251 G C 0.718 175.655 174.900 0.062 0.000 0.980 251 G CA 0.503 45.638 45.100 0.057 0.000 0.632 251 G HN 0.602 nan 8.290 nan 0.000 0.533 252 I N -0.539 120.067 120.570 0.061 0.000 3.570 252 I HA 0.578 4.748 4.170 -0.000 0.000 0.270 252 I C 1.561 177.709 176.117 0.050 0.000 1.162 252 I CA 1.154 62.490 61.300 0.060 0.000 1.413 252 I CB 0.811 38.845 38.000 0.056 0.000 1.437 252 I HN 0.761 nan 8.210 nan 0.000 0.457 253 G N 0.194 109.020 108.800 0.043 0.000 2.373 253 G HA2 0.295 4.255 3.960 -0.000 0.000 0.250 253 G HA3 0.295 4.255 3.960 -0.000 0.000 0.250 253 G C -1.401 173.486 174.900 -0.021 0.000 1.304 253 G CA 0.061 45.173 45.100 0.020 0.000 0.948 253 G HN 0.365 nan 8.290 nan 0.000 0.474 254 S N -1.559 114.093 115.700 -0.081 0.000 2.556 254 S HA 0.850 5.320 4.470 -0.000 0.000 0.271 254 S C -0.962 173.561 174.600 -0.127 0.000 1.135 254 S CA -0.066 58.016 58.200 -0.197 0.000 0.858 254 S CB 1.821 64.722 63.200 -0.497 0.000 1.114 254 S HN 1.949 nan 8.310 nan 0.000 0.468 255 V N -0.275 119.571 119.914 -0.113 0.000 2.789 255 V HA 1.003 5.123 4.120 -0.000 0.000 0.311 255 V C -0.040 176.037 176.094 -0.029 0.000 1.073 255 V CA -0.649 61.625 62.300 -0.044 0.000 0.921 255 V CB 1.047 32.873 31.823 0.004 0.000 1.009 255 V HN 1.499 nan 8.190 nan 0.000 0.426 256 A N 2.127 124.941 122.820 -0.008 0.000 2.475 256 A HA 1.071 5.391 4.320 -0.000 0.000 0.301 256 A C -0.461 177.130 177.584 0.013 0.000 1.059 256 A CA -0.225 51.825 52.037 0.022 0.000 0.710 256 A CB 2.009 21.012 19.000 0.007 0.000 1.288 256 A HN 2.200 nan 8.150 nan 0.000 0.408 257 A N 0.682 123.526 122.820 0.041 0.000 2.520 257 A HA 0.850 5.170 4.320 -0.000 0.000 0.298 257 A C -0.533 177.033 177.584 -0.031 0.000 1.051 257 A CA -0.420 51.573 52.037 -0.073 0.000 0.690 257 A CB 1.410 20.307 19.000 -0.173 0.000 1.281 257 A HN 1.012 nan 8.150 nan 0.000 0.402 258 T N 1.361 115.818 114.554 -0.161 0.000 2.841 258 T HA 0.651 5.001 4.350 -0.000 0.000 0.283 258 T C -0.892 173.680 174.700 -0.212 0.000 1.000 258 T CA -0.054 62.014 62.100 -0.053 0.000 0.977 258 T CB 0.650 69.505 68.868 -0.022 0.000 0.979 258 T HN 0.343 nan 8.240 nan 0.000 0.446 259 F N 2.013 122.014 119.950 0.085 0.000 2.422 259 F HA 0.483 5.010 4.527 -0.000 0.000 0.333 259 F C 1.506 177.346 175.800 0.066 0.000 1.095 259 F CA -0.708 57.355 58.000 0.106 0.000 1.038 259 F CB 1.370 40.511 39.000 0.236 0.000 1.156 259 F HN 0.683 nan 8.300 nan 0.000 0.483 260 S N 1.419 117.255 115.700 0.227 0.000 2.562 260 S HA 0.461 4.931 4.470 -0.000 0.000 0.256 260 S C 0.137 174.801 174.600 0.107 0.000 1.248 260 S CA -0.676 57.605 58.200 0.135 0.000 0.988 260 S CB 0.412 63.683 63.200 0.119 0.000 1.035 260 S HN 0.532 nan 8.310 nan 0.000 0.548 261 S N 0.000 115.738 115.700 0.063 0.000 2.498 261 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 261 S CA 0.000 58.200 58.200 0.001 0.000 1.107 261 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517