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 3a11_1_F DATA FIRST_RESID 2 DATA SEQUENCE AVVKEVLEIA EKIKNMEIRG AGKIARSAAY ALQLQAEKSK ATNVDEFWKE DATA SEQUENCE MKQAAKILFE TRPTAVSLPN ALRYVMHRGK IAYSSGADLE QLRFVIINAA DATA SEQUENCE KEFIHNSEKA LERIGEFGAK RIEDGDVIMT HCHSKAAISV MKTAWEQGKD DATA SEQUENCE IKVIVTETRP KWQGKITAKE LASYGIPVIY VVDSAARHYM KMTDKVVMGA DATA SEQUENCE DSITVNGAVI NKIGTALIAL TAKEHRVWTM IAAETYKFHP ETMLGXXVEI DATA SEQUENCE EMRDPTEVIP EDELKTWPKN IEVWNPAFDV TPPEYVDVII TERGIIPPYA DATA SEQUENCE AIDILREEFG WALKYTEPWE D 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.571 177.584 -0.022 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 V N 1.673 121.566 119.914 -0.036 0.000 2.425 3 V HA 0.109 4.229 4.120 -0.000 0.000 0.276 3 V C 1.248 177.323 176.094 -0.030 0.000 1.017 3 V CA 0.137 62.409 62.300 -0.047 0.000 1.062 3 V CB 0.703 32.491 31.823 -0.058 0.000 0.997 3 V HN 0.403 nan 8.190 nan 0.000 0.476 4 V N 5.771 125.670 119.914 -0.025 0.000 3.239 4 V HA -0.134 3.986 4.120 -0.000 0.000 0.297 4 V C 1.741 177.825 176.094 -0.017 0.000 1.206 4 V CA 0.689 62.980 62.300 -0.014 0.000 1.325 4 V CB 0.004 31.819 31.823 -0.013 0.000 0.981 4 V HN 1.008 nan 8.190 nan 0.000 0.513 5 K N 2.263 122.657 120.400 -0.009 0.000 1.971 5 K HA -0.197 4.123 4.320 -0.000 0.000 0.221 5 K C 1.883 178.479 176.600 -0.006 0.000 1.050 5 K CA 2.103 58.386 56.287 -0.005 0.000 0.967 5 K CB -0.236 32.265 32.500 0.002 0.000 0.733 5 K HN 0.827 nan 8.250 nan 0.000 0.445 6 E N 0.604 120.803 120.200 -0.002 0.000 2.284 6 E HA -0.189 4.161 4.350 -0.000 0.000 0.200 6 E C 2.079 178.678 176.600 -0.002 0.000 1.008 6 E CA 1.167 57.572 56.400 0.007 0.000 0.829 6 E CB -0.516 29.190 29.700 0.011 0.000 0.744 6 E HN 0.261 nan 8.360 nan 0.000 0.491 7 V N 1.389 121.289 119.914 -0.023 0.000 2.323 7 V HA -0.184 3.936 4.120 -0.000 0.000 0.244 7 V C 2.496 178.570 176.094 -0.033 0.000 1.041 7 V CA 1.264 63.542 62.300 -0.037 0.000 1.025 7 V CB -0.515 31.273 31.823 -0.059 0.000 0.656 7 V HN 0.175 nan 8.190 nan 0.000 0.451 8 L N 0.070 121.275 121.223 -0.030 0.000 2.275 8 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 8 L C 2.483 179.343 176.870 -0.017 0.000 1.119 8 L CA 1.342 56.165 54.840 -0.028 0.000 0.790 8 L CB -0.487 41.556 42.059 -0.025 0.000 0.919 8 L HN 0.478 nan 8.230 nan 0.000 0.443 9 E N 1.309 121.505 120.200 -0.007 0.000 2.006 9 E HA -0.218 4.131 4.350 -0.000 0.000 0.192 9 E C 2.301 178.906 176.600 0.007 0.000 0.993 9 E CA 1.394 57.797 56.400 0.004 0.000 0.808 9 E CB -0.029 29.680 29.700 0.016 0.000 0.764 9 E HN 0.437 nan 8.360 nan 0.000 0.449 10 I N 1.065 121.645 120.570 0.016 0.000 2.315 10 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 10 I C 2.541 178.657 176.117 -0.001 0.000 1.117 10 I CA 0.815 62.127 61.300 0.021 0.000 1.404 10 I CB -0.318 37.711 38.000 0.047 0.000 1.071 10 I HN 0.197 nan 8.210 nan 0.000 0.419 11 A N 0.129 122.939 122.820 -0.017 0.000 2.131 11 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 11 A C 2.246 179.813 177.584 -0.029 0.000 1.158 11 A CA 1.428 53.445 52.037 -0.034 0.000 0.665 11 A CB -0.349 18.621 19.000 -0.049 0.000 0.795 11 A HN 0.358 nan 8.150 nan 0.000 0.460 12 E N 0.157 120.346 120.200 -0.019 0.000 2.042 12 E HA -0.093 4.256 4.350 -0.000 0.000 0.189 12 E C 1.835 178.427 176.600 -0.013 0.000 0.974 12 E CA 0.743 57.133 56.400 -0.017 0.000 0.806 12 E CB -0.224 29.469 29.700 -0.012 0.000 0.769 12 E HN 0.502 nan 8.360 nan 0.000 0.451 13 K N 0.749 121.145 120.400 -0.006 0.000 2.074 13 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 13 K C 2.321 178.917 176.600 -0.007 0.000 1.048 13 K CA 0.911 57.196 56.287 -0.003 0.000 0.926 13 K CB -0.375 32.127 32.500 0.004 0.000 0.713 13 K HN 0.207 nan 8.250 nan 0.000 0.444 14 I N 1.157 121.721 120.570 -0.011 0.000 2.163 14 I HA -0.242 3.928 4.170 -0.000 0.000 0.240 14 I C 2.681 178.783 176.117 -0.024 0.000 1.081 14 I CA 1.140 62.431 61.300 -0.016 0.000 1.353 14 I CB -0.235 37.752 38.000 -0.021 0.000 1.054 14 I HN 0.157 nan 8.210 nan 0.000 0.407 15 K N 0.829 121.210 120.400 -0.031 0.000 2.283 15 K HA -0.135 4.184 4.320 -0.000 0.000 0.202 15 K C 1.209 177.792 176.600 -0.027 0.000 1.048 15 K CA 1.110 57.375 56.287 -0.037 0.000 0.948 15 K CB 0.021 32.496 32.500 -0.043 0.000 0.742 15 K HN 0.310 nan 8.250 nan 0.000 0.458 16 N N 0.699 119.387 118.700 -0.020 0.000 2.322 16 N HA 0.029 4.769 4.740 -0.000 0.000 0.194 16 N C 0.101 175.604 175.510 -0.011 0.000 1.126 16 N CA 0.322 53.363 53.050 -0.015 0.000 0.845 16 N CB 0.526 39.005 38.487 -0.012 0.000 0.976 16 N HN 0.155 nan 8.380 nan 0.000 0.475 17 M N -0.904 118.689 119.600 -0.011 0.000 2.871 17 M HA -0.268 4.212 4.480 -0.000 0.000 0.174 17 M C 1.133 177.432 176.300 -0.002 0.000 0.655 17 M CA 0.823 56.120 55.300 -0.005 0.000 0.654 17 M CB -1.649 30.948 32.600 -0.005 0.000 2.369 17 M HN 0.087 nan 8.290 nan 0.000 0.306 18 E N 0.702 120.900 120.200 -0.003 0.000 2.118 18 E HA 0.088 4.438 4.350 -0.000 0.000 0.195 18 E C 0.629 177.230 176.600 0.002 0.000 0.992 18 E CA 1.102 57.502 56.400 -0.000 0.000 0.804 18 E CB 0.190 29.889 29.700 -0.001 0.000 0.741 18 E HN 0.696 nan 8.360 nan 0.000 0.458 19 I N 0.741 121.312 120.570 0.003 0.000 2.362 19 I HA 0.372 4.541 4.170 -0.000 0.000 0.289 19 I C -0.075 176.048 176.117 0.009 0.000 0.994 19 I CA -0.556 60.747 61.300 0.006 0.000 1.158 19 I CB 1.647 39.651 38.000 0.006 0.000 1.315 19 I HN -0.139 nan 8.210 nan 0.000 0.451 20 R N 3.786 124.295 120.500 0.015 0.000 2.698 20 R HA 0.796 5.135 4.340 -0.000 0.000 0.275 20 R C -1.026 175.293 176.300 0.031 0.000 1.001 20 R CA -0.574 55.539 56.100 0.021 0.000 0.896 20 R CB 2.472 32.785 30.300 0.020 0.000 1.218 20 R HN 0.861 nan 8.270 nan 0.000 0.462 21 G N 0.455 109.279 108.800 0.040 0.000 2.453 21 G HA2 0.212 4.172 3.960 -0.000 0.000 0.665 21 G HA3 0.212 4.172 3.960 -0.000 0.000 0.665 21 G C -0.029 174.914 174.900 0.071 0.000 1.411 21 G CA -0.264 44.869 45.100 0.055 0.000 0.889 21 G HN 0.743 nan 8.290 nan 0.000 0.651 22 A N 0.443 123.323 122.820 0.099 0.000 1.858 22 A HA 0.302 4.621 4.320 -0.000 0.000 0.216 22 A C 2.724 180.437 177.584 0.214 0.000 1.190 22 A CA 2.892 55.025 52.037 0.161 0.000 0.617 22 A CB -1.012 18.093 19.000 0.174 0.000 0.827 22 A HN 2.261 nan 8.150 nan 0.000 0.443 23 G N -0.399 108.529 108.800 0.213 0.000 2.464 23 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.214 23 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.214 23 G C 1.642 176.545 174.900 0.005 0.000 1.218 23 G CA 1.112 46.289 45.100 0.128 0.000 0.794 23 G HN 0.546 nan 8.290 nan 0.000 0.542 24 K N 0.109 120.525 120.400 0.025 0.000 2.032 24 K HA -0.122 4.197 4.320 -0.000 0.000 0.218 24 K C 2.420 179.028 176.600 0.013 0.000 1.054 24 K CA 1.696 57.987 56.287 0.008 0.000 0.941 24 K CB -0.423 32.087 32.500 0.016 0.000 0.720 24 K HN 0.318 nan 8.250 nan 0.000 0.449 25 I N 0.756 121.342 120.570 0.026 0.000 2.423 25 I HA -0.300 3.869 4.170 -0.000 0.000 0.254 25 I C 2.429 178.566 176.117 0.034 0.000 1.151 25 I CA 0.907 62.222 61.300 0.025 0.000 1.421 25 I CB -0.487 37.528 38.000 0.025 0.000 1.079 25 I HN 0.255 nan 8.210 nan 0.000 0.431 26 A N 1.315 124.156 122.820 0.034 0.000 1.821 26 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 26 A C 2.396 180.084 177.584 0.173 0.000 1.214 26 A CA 1.229 53.315 52.037 0.083 0.000 0.608 26 A CB -0.685 18.278 19.000 -0.062 0.000 0.862 26 A HN 0.227 nan 8.150 nan 0.000 0.448 27 R N -0.339 120.203 120.500 0.070 0.000 2.140 27 R HA -0.183 4.157 4.340 -0.000 0.000 0.250 27 R C 2.635 179.012 176.300 0.128 0.000 1.150 27 R CA 1.720 57.871 56.100 0.086 0.000 0.966 27 R CB -0.624 29.650 30.300 -0.043 0.000 0.869 27 R HN 0.583 nan 8.270 nan 0.000 0.445 28 S N 0.252 115.997 115.700 0.075 0.000 2.359 28 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 28 S C 2.087 176.760 174.600 0.123 0.000 1.035 28 S CA 1.359 59.612 58.200 0.089 0.000 1.018 28 S CB -0.155 63.071 63.200 0.043 0.000 0.876 28 S HN 0.472 nan 8.310 nan 0.000 0.448 29 A N 1.230 124.095 122.820 0.075 0.000 1.933 29 A HA 0.248 4.567 4.320 -0.000 0.000 0.218 29 A C 2.459 180.061 177.584 0.031 0.000 1.175 29 A CA 1.820 53.872 52.037 0.025 0.000 0.628 29 A CB -1.343 17.644 19.000 -0.022 0.000 0.814 29 A HN 0.771 nan 8.150 nan 0.000 0.444 30 A N -1.237 121.636 122.820 0.088 0.000 1.858 30 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 30 A C 2.112 179.781 177.584 0.141 0.000 1.190 30 A CA 1.683 53.781 52.037 0.102 0.000 0.617 30 A CB -1.010 18.154 19.000 0.274 0.000 0.827 30 A HN 0.634 nan 8.150 nan 0.000 0.443 31 Y N 0.732 121.066 120.300 0.057 0.000 2.069 31 Y HA -0.286 4.263 4.550 -0.000 0.000 0.278 31 Y C 2.793 178.708 175.900 0.024 0.000 1.175 31 Y CA 1.563 59.689 58.100 0.043 0.000 1.134 31 Y CB -0.888 37.592 38.460 0.034 0.000 0.965 31 Y HN 0.348 nan 8.280 nan 0.000 0.498 32 A N 0.200 123.050 122.820 0.049 0.000 1.915 32 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 32 A C 2.382 179.903 177.584 -0.104 0.000 1.198 32 A CA 2.372 54.381 52.037 -0.048 0.000 0.647 32 A CB -1.362 17.628 19.000 -0.016 0.000 0.825 32 A HN 0.577 nan 8.150 nan 0.000 0.456 33 L N -1.123 120.055 121.223 -0.075 0.000 2.141 33 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 33 L C 2.873 179.709 176.870 -0.058 0.000 1.094 33 L CA 1.643 56.440 54.840 -0.073 0.000 0.763 33 L CB -0.557 41.471 42.059 -0.052 0.000 0.908 33 L HN 0.639 nan 8.230 nan 0.000 0.437 34 Q N 0.590 120.336 119.800 -0.091 0.000 2.084 34 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 34 Q C 2.344 178.252 176.000 -0.153 0.000 0.978 34 Q CA 1.405 57.146 55.803 -0.104 0.000 0.844 34 Q CB 0.046 28.695 28.738 -0.149 0.000 0.898 34 Q HN 0.533 nan 8.270 nan 0.000 0.426 35 L N 0.283 121.337 121.223 -0.280 0.000 2.072 35 L HA -0.165 4.175 4.340 -0.000 0.000 0.205 35 L C 2.631 179.457 176.870 -0.072 0.000 1.079 35 L CA 1.055 55.768 54.840 -0.211 0.000 0.752 35 L CB -0.579 41.318 42.059 -0.270 0.000 0.906 35 L HN 0.282 nan 8.230 nan 0.000 0.436 36 Q N 0.915 120.678 119.800 -0.061 0.000 2.152 36 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 36 Q C 2.097 178.161 176.000 0.107 0.000 0.985 36 Q CA 2.321 58.119 55.803 -0.008 0.000 0.863 36 Q CB -0.197 28.505 28.738 -0.061 0.000 0.904 36 Q HN 0.458 nan 8.270 nan 0.000 0.422 37 A N -0.158 122.748 122.820 0.143 0.000 1.935 37 A HA -0.058 4.262 4.320 -0.000 0.000 0.214 37 A C 1.877 179.576 177.584 0.192 0.000 1.178 37 A CA 1.117 53.364 52.037 0.349 0.000 0.640 37 A CB -0.348 18.856 19.000 0.340 0.000 0.825 37 A HN 0.496 nan 8.150 nan 0.000 0.447 38 E N -0.461 119.789 120.200 0.083 0.000 2.274 38 E HA -0.097 4.253 4.350 -0.000 0.000 0.194 38 E C 0.433 177.052 176.600 0.031 0.000 0.996 38 E CA 0.932 57.356 56.400 0.040 0.000 0.840 38 E CB 0.037 29.738 29.700 0.003 0.000 0.772 38 E HN 0.470 nan 8.360 nan 0.000 0.491 39 K N 0.049 120.474 120.400 0.042 0.000 2.676 39 K HA 0.185 4.505 4.320 -0.000 0.000 0.205 39 K C -0.464 176.171 176.600 0.059 0.000 1.084 39 K CA -0.152 56.156 56.287 0.034 0.000 1.057 39 K CB 1.551 34.060 32.500 0.016 0.000 0.791 39 K HN -0.165 nan 8.250 nan 0.000 0.484 40 S N 0.954 116.718 115.700 0.106 0.000 2.601 40 S HA 0.246 4.716 4.470 -0.000 0.000 0.271 40 S C 0.044 174.696 174.600 0.086 0.000 1.305 40 S CA -0.464 57.828 58.200 0.153 0.000 1.022 40 S CB 0.538 63.974 63.200 0.393 0.000 0.940 40 S HN 0.231 nan 8.310 nan 0.000 0.525 41 K N 2.468 122.920 120.400 0.087 0.000 3.135 41 K HA 0.384 4.703 4.320 -0.000 0.000 0.210 41 K C -0.369 176.272 176.600 0.069 0.000 1.176 41 K CA -0.338 55.982 56.287 0.054 0.000 1.064 41 K CB 0.752 33.276 32.500 0.040 0.000 1.009 41 K HN 0.542 nan 8.250 nan 0.000 0.472 42 A N 0.184 123.063 122.820 0.097 0.000 2.304 42 A HA 0.291 4.611 4.320 -0.000 0.000 0.301 42 A C 0.966 178.586 177.584 0.060 0.000 1.132 42 A CA -0.365 51.745 52.037 0.121 0.000 0.819 42 A CB 0.714 19.872 19.000 0.264 0.000 1.094 42 A HN 0.249 nan 8.150 nan 0.000 0.492 43 T N 1.340 115.934 114.554 0.067 0.000 2.814 43 T HA 0.024 4.373 4.350 -0.000 0.000 0.254 43 T C 0.931 175.658 174.700 0.045 0.000 1.037 43 T CA 1.395 63.520 62.100 0.043 0.000 1.143 43 T CB -0.259 68.635 68.868 0.043 0.000 0.866 43 T HN 0.911 nan 8.240 nan 0.000 0.431 44 N N -0.005 118.745 118.700 0.082 0.000 2.653 44 N HA 0.396 5.136 4.740 -0.000 0.000 0.294 44 N C 0.947 176.559 175.510 0.170 0.000 1.305 44 N CA -0.707 52.400 53.050 0.095 0.000 0.827 44 N CB 1.806 40.347 38.487 0.091 0.000 1.415 44 N HN -0.167 nan 8.380 nan 0.000 0.546 45 V N 0.180 120.208 119.914 0.191 0.000 2.233 45 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 45 V C 1.427 177.778 176.094 0.429 0.000 1.050 45 V CA 2.059 64.553 62.300 0.324 0.000 1.010 45 V CB -1.084 30.909 31.823 0.283 0.000 0.637 45 V HN 0.673 nan 8.190 nan 0.000 0.444 46 D N 0.025 120.662 120.400 0.394 0.000 2.170 46 D HA -0.249 4.391 4.640 -0.000 0.000 0.193 46 D C 2.210 178.668 176.300 0.263 0.000 1.004 46 D CA 1.948 56.184 54.000 0.393 0.000 0.860 46 D CB -0.221 40.753 40.800 0.289 0.000 0.931 46 D HN 0.681 nan 8.370 nan 0.000 0.448 47 E N -1.176 119.156 120.200 0.219 0.000 2.152 47 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 47 E C 1.754 178.463 176.600 0.182 0.000 0.983 47 E CA 0.259 56.755 56.400 0.160 0.000 0.818 47 E CB -0.065 29.715 29.700 0.134 0.000 0.758 47 E HN 0.281 nan 8.360 nan 0.000 0.467 48 F N 0.876 120.889 119.950 0.105 0.000 2.084 48 F HA -0.150 4.377 4.527 -0.000 0.000 0.296 48 F C 2.044 177.908 175.800 0.107 0.000 1.111 48 F CA 1.572 59.630 58.000 0.097 0.000 1.224 48 F CB -0.765 38.309 39.000 0.124 0.000 0.991 48 F HN 0.191 nan 8.300 nan 0.000 0.471 49 W N 1.831 122.988 121.300 -0.238 0.000 2.321 49 W HA -0.292 4.368 4.660 -0.000 0.000 0.306 49 W C 2.210 178.503 176.519 -0.377 0.000 1.217 49 W CA 1.606 58.675 57.345 -0.461 0.000 1.257 49 W CB -0.266 28.775 29.460 -0.698 0.000 1.145 49 W HN -0.044 nan 8.180 nan 0.000 0.509 50 K N 0.942 121.195 120.400 -0.245 0.000 2.044 50 K HA -0.229 4.090 4.320 -0.000 0.000 0.210 50 K C 1.771 178.174 176.600 -0.329 0.000 1.049 50 K CA 2.113 58.230 56.287 -0.283 0.000 0.927 50 K CB -0.760 31.683 32.500 -0.095 0.000 0.713 50 K HN 0.391 nan 8.250 nan 0.000 0.443 51 E N -0.338 119.698 120.200 -0.273 0.000 2.085 51 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 51 E C 2.046 178.419 176.600 -0.379 0.000 0.994 51 E CA 1.058 57.305 56.400 -0.255 0.000 0.801 51 E CB -0.085 29.521 29.700 -0.158 0.000 0.743 51 E HN 0.187 nan 8.360 nan 0.000 0.453 52 M N 0.814 120.060 119.600 -0.589 0.000 2.117 52 M HA -0.131 4.349 4.480 -0.000 0.000 0.262 52 M C 1.932 177.866 176.300 -0.610 0.000 1.065 52 M CA 1.526 56.460 55.300 -0.610 0.000 1.114 52 M CB -0.697 31.475 32.600 -0.714 0.000 1.361 52 M HN -0.014 nan 8.290 nan 0.000 0.408 53 K N -0.175 119.744 120.400 -0.801 0.000 2.211 53 K HA -0.134 4.186 4.320 -0.000 0.000 0.203 53 K C 2.021 178.427 176.600 -0.323 0.000 1.050 53 K CA 0.937 56.858 56.287 -0.611 0.000 0.945 53 K CB -0.067 32.008 32.500 -0.708 0.000 0.732 53 K HN 0.532 nan 8.250 nan 0.000 0.451 54 Q N -0.080 119.541 119.800 -0.299 0.000 2.212 54 Q HA 0.018 4.357 4.340 -0.000 0.000 0.199 54 Q C 2.118 178.002 176.000 -0.193 0.000 0.950 54 Q CA 0.905 56.592 55.803 -0.194 0.000 0.863 54 Q CB 0.057 28.702 28.738 -0.155 0.000 0.944 54 Q HN 0.282 nan 8.270 nan 0.000 0.465 55 A N 1.155 123.840 122.820 -0.225 0.000 1.968 55 A HA 0.001 4.320 4.320 -0.000 0.000 0.217 55 A C 2.228 179.667 177.584 -0.241 0.000 1.169 55 A CA 1.338 53.257 52.037 -0.197 0.000 0.638 55 A CB -0.463 18.426 19.000 -0.185 0.000 0.812 55 A HN 0.352 nan 8.150 nan 0.000 0.446 56 A N 0.080 122.707 122.820 -0.321 0.000 1.855 56 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 56 A C 2.104 179.318 177.584 -0.618 0.000 1.191 56 A CA 1.795 53.542 52.037 -0.483 0.000 0.613 56 A CB -0.511 18.186 19.000 -0.506 0.000 0.829 56 A HN 0.473 nan 8.150 nan 0.000 0.442 57 K N -0.378 119.711 120.400 -0.518 0.000 2.281 57 K HA -0.080 4.239 4.320 -0.000 0.000 0.203 57 K C 1.642 178.159 176.600 -0.139 0.000 1.046 57 K CA 1.296 57.401 56.287 -0.303 0.000 0.938 57 K CB -0.283 32.196 32.500 -0.034 0.000 0.737 57 K HN 0.560 nan 8.250 nan 0.000 0.458 58 I N 0.553 121.025 120.570 -0.163 0.000 2.500 58 I HA -0.228 3.942 4.170 -0.000 0.000 0.252 58 I C 1.866 177.912 176.117 -0.119 0.000 1.142 58 I CA 0.704 61.936 61.300 -0.114 0.000 1.451 58 I CB 0.018 37.955 38.000 -0.105 0.000 1.093 58 I HN 0.155 nan 8.210 nan 0.000 0.430 59 L N -0.626 120.501 121.223 -0.160 0.000 2.131 59 L HA -0.163 4.177 4.340 -0.000 0.000 0.206 59 L C 2.454 179.257 176.870 -0.113 0.000 1.087 59 L CA 0.997 55.755 54.840 -0.137 0.000 0.767 59 L CB -0.535 41.425 42.059 -0.165 0.000 0.917 59 L HN 0.168 nan 8.230 nan 0.000 0.441 60 F N 1.384 121.129 119.950 -0.342 0.000 2.113 60 F HA -0.179 4.347 4.527 -0.000 0.000 0.297 60 F C 2.318 178.042 175.800 -0.127 0.000 1.103 60 F CA 1.524 59.353 58.000 -0.285 0.000 1.248 60 F CB -0.234 38.485 39.000 -0.468 0.000 0.999 60 F HN 0.042 nan 8.300 nan 0.000 0.475 61 E N -0.402 119.660 120.200 -0.229 0.000 2.463 61 E HA -0.164 4.186 4.350 -0.000 0.000 0.201 61 E C 2.070 178.536 176.600 -0.223 0.000 1.045 61 E CA 1.172 57.410 56.400 -0.271 0.000 0.872 61 E CB -0.311 29.328 29.700 -0.101 0.000 0.797 61 E HN 0.610 nan 8.360 nan 0.000 0.538 62 T N -0.951 113.491 114.554 -0.187 0.000 2.812 62 T HA -0.082 4.267 4.350 -0.000 0.000 0.264 62 T C 1.365 175.979 174.700 -0.143 0.000 1.042 62 T CA 0.531 62.551 62.100 -0.133 0.000 1.140 62 T CB 0.092 68.903 68.868 -0.097 0.000 0.870 62 T HN -0.013 nan 8.240 nan 0.000 0.445 63 R N 1.162 121.553 120.500 -0.183 0.000 2.655 63 R HA 0.287 4.626 4.340 -0.000 0.000 0.261 63 R C -2.631 173.528 176.300 -0.235 0.000 1.624 63 R CA -1.379 54.627 56.100 -0.158 0.000 1.655 63 R CB 1.283 31.527 30.300 -0.093 0.000 1.356 63 R HN 0.244 nan 8.270 nan 0.000 0.684 64 P HA -0.162 nan 4.420 nan 0.000 0.231 64 P C 0.904 178.085 177.300 -0.198 0.000 1.154 64 P CA 1.399 64.151 63.100 -0.580 0.000 0.762 64 P CB 0.248 31.634 31.700 -0.524 0.000 0.790 65 T N -6.249 108.242 114.554 -0.104 0.000 3.043 65 T HA 0.501 4.851 4.350 -0.000 0.000 0.272 65 T C 0.857 175.522 174.700 -0.058 0.000 0.990 65 T CA -0.143 61.944 62.100 -0.021 0.000 0.897 65 T CB -0.156 68.706 68.868 -0.010 0.000 1.111 65 T HN -0.008 nan 8.240 nan 0.000 0.529 66 A N 0.893 123.672 122.820 -0.068 0.000 2.387 66 A HA 0.619 4.938 4.320 -0.000 0.000 0.251 66 A C 1.308 178.804 177.584 -0.146 0.000 1.113 66 A CA -0.079 51.909 52.037 -0.082 0.000 0.794 66 A CB 0.222 19.195 19.000 -0.044 0.000 1.069 66 A HN 0.207 nan 8.150 nan 0.000 0.506 67 V N -0.328 119.492 119.914 -0.157 0.000 2.950 67 V HA -0.049 4.070 4.120 -0.000 0.000 0.231 67 V C 2.668 178.727 176.094 -0.059 0.000 1.205 67 V CA 1.410 63.579 62.300 -0.217 0.000 1.239 67 V CB -0.738 30.914 31.823 -0.285 0.000 1.050 67 V HN 1.120 nan 8.190 nan 0.000 0.498 68 S N 1.427 117.144 115.700 0.028 0.000 2.359 68 S HA -0.247 4.223 4.470 -0.000 0.000 0.224 68 S C 2.021 176.655 174.600 0.055 0.000 1.035 68 S CA 2.009 60.293 58.200 0.140 0.000 1.018 68 S CB -0.781 62.562 63.200 0.238 0.000 0.876 68 S HN 0.365 nan 8.310 nan 0.000 0.448 69 L N 3.935 125.176 121.223 0.030 0.000 1.965 69 L HA -0.061 4.279 4.340 -0.000 0.000 0.226 69 L C -0.775 176.089 176.870 -0.009 0.000 1.083 69 L CA 2.706 57.551 54.840 0.008 0.000 0.790 69 L CB -1.656 40.410 42.059 0.012 0.000 0.898 69 L HN 0.205 nan 8.230 nan 0.000 0.439 70 P HA -0.165 nan 4.420 nan 0.000 0.218 70 P C 0.883 178.183 177.300 0.000 0.000 1.146 70 P CA 1.700 64.874 63.100 0.123 0.000 0.813 70 P CB -0.412 31.469 31.700 0.301 0.000 0.778 71 N N -0.071 118.526 118.700 -0.172 0.000 2.331 71 N HA -0.054 4.686 4.740 -0.000 0.000 0.180 71 N C 1.866 177.119 175.510 -0.428 0.000 1.019 71 N CA 1.237 53.956 53.050 -0.551 0.000 0.881 71 N CB -0.594 37.333 38.487 -0.933 0.000 0.972 71 N HN 0.124 nan 8.380 nan 0.000 0.435 72 A N 1.434 124.029 122.820 -0.375 0.000 1.873 72 A HA -0.027 4.293 4.320 -0.000 0.000 0.215 72 A C 2.353 179.665 177.584 -0.453 0.000 1.186 72 A CA 0.787 52.318 52.037 -0.843 0.000 0.616 72 A CB -0.679 18.058 19.000 -0.438 0.000 0.823 72 A HN 0.168 nan 8.150 nan 0.000 0.442 73 L N -0.978 120.127 121.223 -0.197 0.000 2.017 73 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 73 L C 2.871 179.841 176.870 0.167 0.000 1.073 73 L CA 1.664 56.456 54.840 -0.080 0.000 0.745 73 L CB -0.657 41.236 42.059 -0.277 0.000 0.894 73 L HN 0.361 nan 8.230 nan 0.000 0.432 74 R N -0.943 119.720 120.500 0.271 0.000 2.091 74 R HA -0.227 4.113 4.340 -0.000 0.000 0.238 74 R C 2.314 178.809 176.300 0.326 0.000 1.136 74 R CA 1.806 58.109 56.100 0.338 0.000 0.959 74 R CB -0.671 29.798 30.300 0.281 0.000 0.856 74 R HN 0.264 nan 8.270 nan 0.000 0.437 75 Y N 1.238 121.656 120.300 0.196 0.000 2.081 75 Y HA -0.310 4.240 4.550 -0.000 0.000 0.280 75 Y C 2.202 178.189 175.900 0.146 0.000 1.163 75 Y CA 1.794 60.024 58.100 0.217 0.000 1.135 75 Y CB -0.184 38.296 38.460 0.033 0.000 0.970 75 Y HN -0.213 nan 8.280 nan 0.000 0.498 76 V N -0.348 119.700 119.914 0.224 0.000 2.302 76 V HA -0.298 3.822 4.120 -0.000 0.000 0.243 76 V C 2.319 178.515 176.094 0.169 0.000 1.036 76 V CA 1.857 64.265 62.300 0.179 0.000 1.020 76 V CB -0.608 31.295 31.823 0.133 0.000 0.657 76 V HN 0.388 nan 8.190 nan 0.000 0.453 77 M N -0.151 119.576 119.600 0.212 0.000 2.213 77 M HA -0.174 4.306 4.480 -0.000 0.000 0.263 77 M C 2.197 178.689 176.300 0.321 0.000 1.062 77 M CA 1.914 57.398 55.300 0.307 0.000 1.105 77 M CB -1.501 31.308 32.600 0.349 0.000 1.385 77 M HN 0.591 nan 8.290 nan 0.000 0.417 78 H N 0.052 119.211 119.070 0.150 0.000 2.357 78 H HA -0.037 4.518 4.556 -0.000 0.000 0.301 78 H C 2.217 177.551 175.328 0.011 0.000 1.082 78 H CA 1.959 58.047 56.048 0.068 0.000 1.342 78 H CB 0.003 29.787 29.762 0.038 0.000 1.389 78 H HN 0.225 nan 8.280 nan 0.000 0.511 79 R N -0.611 119.807 120.500 -0.138 0.000 2.115 79 R HA -0.015 4.325 4.340 -0.000 0.000 0.230 79 R C 2.487 178.710 176.300 -0.128 0.000 1.111 79 R CA 1.078 57.060 56.100 -0.197 0.000 0.976 79 R CB -0.353 29.874 30.300 -0.121 0.000 0.870 79 R HN 0.517 nan 8.270 nan 0.000 0.445 80 G N 0.269 109.065 108.800 -0.006 0.000 2.394 80 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.215 80 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.215 80 G C 1.270 175.960 174.900 -0.350 0.000 1.165 80 G CA 0.440 45.540 45.100 0.000 0.000 0.784 80 G HN 0.250 nan 8.290 nan 0.000 0.535 81 K N 0.020 120.226 120.400 -0.322 0.000 2.026 81 K HA -0.049 4.270 4.320 -0.000 0.000 0.208 81 K C 2.438 178.839 176.600 -0.333 0.000 1.048 81 K CA 0.863 56.871 56.287 -0.465 0.000 0.929 81 K CB -0.178 32.266 32.500 -0.092 0.000 0.713 81 K HN 0.147 nan 8.250 nan 0.000 0.439 82 I N 1.685 122.060 120.570 -0.325 0.000 2.151 82 I HA -0.293 3.876 4.170 -0.000 0.000 0.243 82 I C 2.541 178.535 176.117 -0.204 0.000 1.080 82 I CA 1.723 62.859 61.300 -0.273 0.000 1.339 82 I CB -1.655 36.162 38.000 -0.305 0.000 1.039 82 I HN 0.270 nan 8.210 nan 0.000 0.409 83 A N 0.189 122.900 122.820 -0.181 0.000 1.851 83 A HA -0.297 4.023 4.320 -0.000 0.000 0.216 83 A C 2.396 179.892 177.584 -0.146 0.000 1.195 83 A CA 1.843 53.808 52.037 -0.121 0.000 0.622 83 A CB -1.394 17.571 19.000 -0.058 0.000 0.831 83 A HN 0.456 nan 8.150 nan 0.000 0.444 84 Y N 1.582 121.661 120.300 -0.368 0.000 2.040 84 Y HA -0.289 4.261 4.550 -0.000 0.000 0.275 84 Y C 2.790 178.499 175.900 -0.318 0.000 1.171 84 Y CA 2.065 59.907 58.100 -0.429 0.000 1.123 84 Y CB -0.676 37.238 38.460 -0.911 0.000 0.963 84 Y HN 0.306 nan 8.280 nan 0.000 0.493 85 S N -0.572 114.936 115.700 -0.321 0.000 2.370 85 S HA -0.212 4.258 4.470 -0.000 0.000 0.226 85 S C 1.966 176.406 174.600 -0.266 0.000 1.033 85 S CA 1.486 59.505 58.200 -0.301 0.000 1.011 85 S CB -0.576 62.513 63.200 -0.186 0.000 0.852 85 S HN 0.488 nan 8.310 nan 0.000 0.457 86 S N 0.031 115.604 115.700 -0.212 0.000 2.595 86 S HA 0.254 4.723 4.470 -0.000 0.000 0.235 86 S C 1.431 175.933 174.600 -0.164 0.000 0.974 86 S CA 0.597 58.702 58.200 -0.158 0.000 0.942 86 S CB -0.189 62.940 63.200 -0.118 0.000 0.766 86 S HN 0.806 nan 8.310 nan 0.000 0.536 87 G N 0.935 109.594 108.800 -0.235 0.000 2.131 87 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.223 87 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.223 87 G C 0.136 174.944 174.900 -0.154 0.000 0.990 87 G CA -0.196 44.776 45.100 -0.213 0.000 0.671 87 G HN 0.835 nan 8.290 nan 0.000 0.521 88 A N -0.071 122.666 122.820 -0.138 0.000 2.540 88 A HA 0.473 4.792 4.320 -0.000 0.000 0.239 88 A C 0.597 178.169 177.584 -0.020 0.000 1.061 88 A CA 1.154 53.158 52.037 -0.055 0.000 0.758 88 A CB 0.205 19.194 19.000 -0.019 0.000 0.991 88 A HN 0.717 nan 8.150 nan 0.000 0.502 89 D N 1.079 121.476 120.400 -0.005 0.000 2.398 89 D HA 0.241 4.881 4.640 -0.000 0.000 0.247 89 D C 1.355 177.680 176.300 0.042 0.000 1.227 89 D CA -0.312 53.693 54.000 0.009 0.000 0.980 89 D CB 0.415 41.207 40.800 -0.014 0.000 1.106 89 D HN 0.333 nan 8.370 nan 0.000 0.493 90 L N 1.392 122.634 121.223 0.031 0.000 1.941 90 L HA -0.215 4.125 4.340 -0.000 0.000 0.224 90 L C 1.877 178.698 176.870 -0.083 0.000 1.081 90 L CA 1.939 56.772 54.840 -0.012 0.000 0.784 90 L CB -0.859 41.166 42.059 -0.058 0.000 0.894 90 L HN 0.487 nan 8.230 nan 0.000 0.436 91 E N -0.197 119.952 120.200 -0.085 0.000 2.070 91 E HA -0.283 4.067 4.350 -0.000 0.000 0.197 91 E C 2.167 178.768 176.600 0.002 0.000 1.004 91 E CA 1.855 58.209 56.400 -0.078 0.000 0.805 91 E CB -0.466 29.185 29.700 -0.081 0.000 0.744 91 E HN 0.708 nan 8.360 nan 0.000 0.451 92 Q N -0.006 119.804 119.800 0.016 0.000 2.014 92 Q HA -0.197 4.143 4.340 -0.000 0.000 0.207 92 Q C 2.347 178.451 176.000 0.174 0.000 0.993 92 Q CA 1.427 57.280 55.803 0.082 0.000 0.850 92 Q CB -0.402 28.361 28.738 0.043 0.000 0.916 92 Q HN 0.166 nan 8.270 nan 0.000 0.417 93 L N 1.249 122.567 121.223 0.158 0.000 2.043 93 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 93 L C 2.432 179.501 176.870 0.332 0.000 1.075 93 L CA 1.914 56.902 54.840 0.245 0.000 0.752 93 L CB -0.526 41.740 42.059 0.345 0.000 0.891 93 L HN 0.118 nan 8.230 nan 0.000 0.432 94 R N -1.668 118.974 120.500 0.237 0.000 2.081 94 R HA -0.243 4.097 4.340 -0.000 0.000 0.235 94 R C 2.338 178.789 176.300 0.253 0.000 1.131 94 R CA 1.865 58.094 56.100 0.215 0.000 0.960 94 R CB -0.611 29.628 30.300 -0.101 0.000 0.856 94 R HN 0.389 nan 8.270 nan 0.000 0.436 95 F N 0.906 120.894 119.950 0.063 0.000 2.095 95 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 95 F C 2.039 177.890 175.800 0.086 0.000 1.104 95 F CA 1.548 59.583 58.000 0.059 0.000 1.232 95 F CB -0.543 38.477 39.000 0.034 0.000 0.987 95 F HN -0.178 nan 8.300 nan 0.000 0.475 96 V N 0.726 120.740 119.914 0.166 0.000 2.255 96 V HA -0.348 3.772 4.120 -0.000 0.000 0.247 96 V C 2.527 178.655 176.094 0.056 0.000 1.051 96 V CA 1.777 64.112 62.300 0.058 0.000 1.018 96 V CB -0.750 31.130 31.823 0.096 0.000 0.641 96 V HN 0.279 nan 8.190 nan 0.000 0.445 97 I N -0.111 120.546 120.570 0.145 0.000 2.069 97 I HA -0.278 3.891 4.170 -0.000 0.000 0.237 97 I C 2.422 178.603 176.117 0.107 0.000 1.053 97 I CA 2.155 63.551 61.300 0.160 0.000 1.311 97 I CB -1.056 37.089 38.000 0.241 0.000 1.030 97 I HN 0.257 nan 8.210 nan 0.000 0.398 98 I N 0.885 121.509 120.570 0.090 0.000 2.151 98 I HA -0.349 3.821 4.170 -0.000 0.000 0.243 98 I C 2.097 178.213 176.117 -0.001 0.000 1.080 98 I CA 1.527 62.855 61.300 0.046 0.000 1.339 98 I CB -0.608 37.419 38.000 0.045 0.000 1.039 98 I HN 0.332 nan 8.210 nan 0.000 0.409 99 N N 0.764 119.393 118.700 -0.117 0.000 2.459 99 N HA -0.049 4.691 4.740 -0.000 0.000 0.181 99 N C 1.724 177.247 175.510 0.021 0.000 1.046 99 N CA 1.240 54.203 53.050 -0.145 0.000 0.904 99 N CB 0.019 38.255 38.487 -0.417 0.000 0.964 99 N HN 0.395 nan 8.380 nan 0.000 0.444 100 A N 0.756 123.631 122.820 0.091 0.000 1.935 100 A HA 0.244 4.564 4.320 -0.000 0.000 0.214 100 A C 2.332 180.120 177.584 0.340 0.000 1.178 100 A CA 1.122 53.311 52.037 0.253 0.000 0.640 100 A CB -0.425 18.694 19.000 0.199 0.000 0.825 100 A HN 0.237 nan 8.150 nan 0.000 0.447 101 A N 0.269 123.224 122.820 0.226 0.000 1.933 101 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 101 A C 2.073 179.798 177.584 0.234 0.000 1.175 101 A CA 1.771 53.946 52.037 0.229 0.000 0.628 101 A CB -0.386 18.706 19.000 0.152 0.000 0.814 101 A HN 0.515 nan 8.150 nan 0.000 0.444 102 K N -0.331 120.173 120.400 0.174 0.000 2.097 102 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 102 K C 1.939 178.634 176.600 0.159 0.000 1.050 102 K CA 1.387 57.762 56.287 0.147 0.000 0.938 102 K CB -0.122 32.433 32.500 0.091 0.000 0.718 102 K HN 0.621 nan 8.250 nan 0.000 0.442 103 E N 0.339 120.649 120.200 0.184 0.000 2.028 103 E HA -0.191 4.158 4.350 -0.000 0.000 0.191 103 E C 1.857 178.494 176.600 0.062 0.000 0.988 103 E CA 1.079 57.584 56.400 0.175 0.000 0.799 103 E CB -0.208 29.654 29.700 0.270 0.000 0.755 103 E HN 0.172 nan 8.360 nan 0.000 0.447 104 F N 1.759 121.605 119.950 -0.172 0.000 2.091 104 F HA -0.244 4.283 4.527 -0.000 0.000 0.299 104 F C 2.059 177.751 175.800 -0.181 0.000 1.103 104 F CA 1.468 59.229 58.000 -0.398 0.000 1.228 104 F CB -0.174 38.579 39.000 -0.412 0.000 0.984 104 F HN -0.062 nan 8.300 nan 0.000 0.477 105 I N -0.894 119.665 120.570 -0.019 0.000 2.179 105 I HA -0.348 3.822 4.170 -0.000 0.000 0.242 105 I C 2.628 178.710 176.117 -0.057 0.000 1.088 105 I CA 1.827 63.088 61.300 -0.065 0.000 1.357 105 I CB -0.941 37.110 38.000 0.084 0.000 1.051 105 I HN 0.289 nan 8.210 nan 0.000 0.409 106 H N 1.168 120.188 119.070 -0.083 0.000 2.267 106 H HA -0.266 4.290 4.556 -0.000 0.000 0.297 106 H C 2.191 177.464 175.328 -0.091 0.000 1.080 106 H CA 2.279 58.290 56.048 -0.062 0.000 1.278 106 H CB -0.047 29.702 29.762 -0.021 0.000 1.365 106 H HN 0.251 nan 8.280 nan 0.000 0.489 107 N N 0.223 118.772 118.700 -0.252 0.000 2.091 107 N HA -0.212 4.527 4.740 -0.000 0.000 0.193 107 N C 2.150 177.522 175.510 -0.229 0.000 1.021 107 N CA 1.968 54.836 53.050 -0.304 0.000 0.862 107 N CB -0.500 37.851 38.487 -0.226 0.000 1.018 107 N HN 0.226 nan 8.380 nan 0.000 0.429 108 S N -0.779 114.736 115.700 -0.307 0.000 2.423 108 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 108 S C 1.488 176.025 174.600 -0.105 0.000 1.014 108 S CA 0.922 58.971 58.200 -0.252 0.000 0.965 108 S CB -0.323 62.487 63.200 -0.651 0.000 0.785 108 S HN 0.464 nan 8.310 nan 0.000 0.495 109 E N 0.293 120.438 120.200 -0.091 0.000 2.158 109 E HA 0.042 4.392 4.350 -0.000 0.000 0.191 109 E C 1.452 178.046 176.600 -0.011 0.000 0.982 109 E CA 0.640 57.026 56.400 -0.023 0.000 0.823 109 E CB 0.074 29.790 29.700 0.026 0.000 0.766 109 E HN 0.427 nan 8.360 nan 0.000 0.468 110 K N 0.306 120.677 120.400 -0.050 0.000 2.410 110 K HA 0.240 4.560 4.320 -0.000 0.000 0.200 110 K C 1.438 178.015 176.600 -0.039 0.000 1.023 110 K CA 0.016 56.273 56.287 -0.050 0.000 1.149 110 K CB 0.727 33.164 32.500 -0.106 0.000 0.859 110 K HN 0.003 nan 8.250 nan 0.000 0.514 111 A N 1.627 124.437 122.820 -0.018 0.000 1.841 111 A HA -0.188 4.131 4.320 -0.000 0.000 0.216 111 A C 2.005 179.598 177.584 0.015 0.000 1.199 111 A CA 1.386 53.430 52.037 0.013 0.000 0.621 111 A CB -0.639 18.396 19.000 0.058 0.000 0.835 111 A HN 0.239 nan 8.150 nan 0.000 0.445 112 L N -0.763 120.467 121.223 0.011 0.000 2.012 112 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 112 L C 2.728 179.597 176.870 -0.002 0.000 1.073 112 L CA 2.034 56.876 54.840 0.004 0.000 0.748 112 L CB -0.716 41.343 42.059 0.001 0.000 0.891 112 L HN 0.672 nan 8.230 nan 0.000 0.431 113 E N 0.333 120.527 120.200 -0.010 0.000 2.058 113 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 113 E C 2.431 179.005 176.600 -0.044 0.000 0.997 113 E CA 1.204 57.587 56.400 -0.028 0.000 0.801 113 E CB 0.093 29.775 29.700 -0.030 0.000 0.746 113 E HN 0.328 nan 8.360 nan 0.000 0.450 114 R N 0.297 120.781 120.500 -0.028 0.000 2.080 114 R HA -0.135 4.205 4.340 -0.000 0.000 0.236 114 R C 2.571 178.928 176.300 0.095 0.000 1.137 114 R CA 1.386 57.470 56.100 -0.026 0.000 0.943 114 R CB -0.824 29.533 30.300 0.095 0.000 0.846 114 R HN 0.389 nan 8.270 nan 0.000 0.431 115 I N 0.314 120.974 120.570 0.151 0.000 2.208 115 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 115 I C 2.532 178.723 176.117 0.123 0.000 1.097 115 I CA 1.664 63.075 61.300 0.185 0.000 1.363 115 I CB -0.745 37.305 38.000 0.085 0.000 1.051 115 I HN 0.302 nan 8.210 nan 0.000 0.413 116 G N -0.015 108.809 108.800 0.040 0.000 2.422 116 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 116 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 116 G C 1.517 176.410 174.900 -0.013 0.000 1.146 116 G CA 0.786 45.892 45.100 0.009 0.000 0.769 116 G HN 0.313 nan 8.290 nan 0.000 0.547 117 E N 0.064 120.214 120.200 -0.083 0.000 2.072 117 E HA -0.025 4.324 4.350 -0.000 0.000 0.191 117 E C 2.017 178.504 176.600 -0.188 0.000 0.985 117 E CA 0.794 57.078 56.400 -0.192 0.000 0.801 117 E CB -0.321 29.165 29.700 -0.357 0.000 0.750 117 E HN 0.418 nan 8.360 nan 0.000 0.452 118 F N -0.237 119.715 119.950 0.003 0.000 2.098 118 F HA 0.125 4.651 4.527 -0.000 0.000 0.294 118 F C 2.385 178.201 175.800 0.027 0.000 1.107 118 F CA 1.338 59.346 58.000 0.013 0.000 1.234 118 F CB -1.035 37.973 39.000 0.013 0.000 1.002 118 F HN 0.178 nan 8.300 nan 0.000 0.472 119 G N -0.428 108.508 108.800 0.228 0.000 2.450 119 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 119 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 119 G C 1.862 176.828 174.900 0.110 0.000 1.130 119 G CA 0.862 46.056 45.100 0.156 0.000 0.760 119 G HN 0.458 nan 8.290 nan 0.000 0.557 120 A N 0.530 123.393 122.820 0.072 0.000 1.972 120 A HA 0.037 4.357 4.320 -0.000 0.000 0.219 120 A C 2.242 179.847 177.584 0.036 0.000 1.169 120 A CA 1.835 53.897 52.037 0.042 0.000 0.635 120 A CB -0.321 18.685 19.000 0.009 0.000 0.810 120 A HN 0.371 nan 8.150 nan 0.000 0.446 121 K N -1.078 119.349 120.400 0.045 0.000 2.209 121 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 121 K C 1.646 178.261 176.600 0.024 0.000 1.048 121 K CA 1.146 57.454 56.287 0.034 0.000 0.940 121 K CB -0.022 32.516 32.500 0.064 0.000 0.729 121 K HN 0.177 nan 8.250 nan 0.000 0.451 122 R N 0.002 120.530 120.500 0.047 0.000 2.334 122 R HA 0.168 4.508 4.340 -0.000 0.000 0.216 122 R C -0.270 176.028 176.300 -0.002 0.000 0.905 122 R CA 0.201 56.305 56.100 0.005 0.000 1.064 122 R CB 0.456 30.807 30.300 0.085 0.000 1.046 122 R HN -0.008 nan 8.270 nan 0.000 0.508 123 I N 1.485 122.072 120.570 0.028 0.000 2.321 123 I HA 0.214 4.384 4.170 -0.000 0.000 0.291 123 I C 0.200 176.327 176.117 0.016 0.000 0.998 123 I CA -0.647 60.675 61.300 0.037 0.000 1.227 123 I CB 1.247 39.285 38.000 0.063 0.000 1.368 123 I HN 0.099 nan 8.210 nan 0.000 0.466 124 E N 3.170 123.375 120.200 0.009 0.000 2.250 124 E HA 0.188 4.537 4.350 -0.000 0.000 0.269 124 E C -0.823 175.790 176.600 0.020 0.000 1.018 124 E CA -0.836 55.565 56.400 0.001 0.000 0.873 124 E CB 1.385 31.076 29.700 -0.016 0.000 1.134 124 E HN 0.380 nan 8.360 nan 0.000 0.403 125 D N -0.243 120.164 120.400 0.012 0.000 2.417 125 D HA 0.177 4.816 4.640 -0.000 0.000 0.250 125 D C 0.807 177.125 176.300 0.031 0.000 1.166 125 D CA 1.659 55.671 54.000 0.020 0.000 0.881 125 D CB 0.379 41.178 40.800 -0.001 0.000 1.164 125 D HN 0.605 nan 8.370 nan 0.000 0.467 126 G N 3.329 112.161 108.800 0.055 0.000 2.232 126 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.226 126 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.226 126 G C 0.151 175.089 174.900 0.062 0.000 0.996 126 G CA -0.024 45.110 45.100 0.058 0.000 0.626 126 G HN 0.617 nan 8.290 nan 0.000 0.509 127 D N 0.418 120.854 120.400 0.061 0.000 2.472 127 D HA 0.394 5.034 4.640 -0.000 0.000 0.237 127 D C 0.527 176.868 176.300 0.069 0.000 1.141 127 D CA 0.399 54.437 54.000 0.062 0.000 0.875 127 D CB 1.468 42.305 40.800 0.062 0.000 1.192 127 D HN 0.245 nan 8.370 nan 0.000 0.450 128 V N 4.306 124.256 119.914 0.060 0.000 2.328 128 V HA 0.237 4.357 4.120 -0.000 0.000 0.278 128 V C 0.048 176.173 176.094 0.051 0.000 1.021 128 V CA -0.789 61.541 62.300 0.050 0.000 0.838 128 V CB 0.956 32.804 31.823 0.042 0.000 0.999 128 V HN 0.318 nan 8.190 nan 0.000 0.447 129 I N 5.530 126.129 120.570 0.048 0.000 2.392 129 I HA 0.491 4.661 4.170 -0.000 0.000 0.295 129 I C -0.038 176.099 176.117 0.033 0.000 0.985 129 I CA -0.415 60.915 61.300 0.050 0.000 1.221 129 I CB 1.523 39.557 38.000 0.056 0.000 1.366 129 I HN 0.603 nan 8.210 nan 0.000 0.467 130 M N 5.105 124.726 119.600 0.035 0.000 2.456 130 M HA 0.504 4.984 4.480 -0.000 0.000 0.324 130 M C -0.613 175.709 176.300 0.036 0.000 1.124 130 M CA -0.027 55.288 55.300 0.025 0.000 0.959 130 M CB 2.141 34.752 32.600 0.019 0.000 1.692 130 M HN 0.782 nan 8.290 nan 0.000 0.444 131 T N 1.305 115.886 114.554 0.044 0.000 2.812 131 T HA 0.570 4.920 4.350 -0.000 0.000 0.294 131 T C -1.948 172.829 174.700 0.129 0.000 1.159 131 T CA -0.361 61.781 62.100 0.070 0.000 1.008 131 T CB 1.497 70.398 68.868 0.055 0.000 1.289 131 T HN 0.862 nan 8.240 nan 0.000 0.514 132 H N -0.542 118.530 119.070 0.005 0.000 2.946 132 H HA 0.647 5.203 4.556 -0.000 0.000 0.365 132 H C 0.455 175.801 175.328 0.030 0.000 1.197 132 H CA 0.354 56.406 56.048 0.006 0.000 1.131 132 H CB 1.221 30.985 29.762 0.003 0.000 1.849 132 H HN 1.070 nan 8.280 nan 0.000 0.555 133 C N 1.195 120.225 119.300 -0.450 0.000 0.168 133 C HA -0.235 4.225 4.460 -0.000 0.000 0.017 133 C C -0.098 174.899 174.990 0.011 0.000 0.171 133 C CA 1.031 59.907 59.018 -0.238 0.000 0.499 133 C CB -1.407 26.230 27.740 -0.171 0.000 3.212 133 C HN 0.971 nan 8.230 nan 0.000 1.118 134 H N 0.920 119.966 119.070 -0.039 0.000 2.786 134 H HA 0.512 5.068 4.556 -0.000 0.000 0.284 134 H C -0.623 174.715 175.328 0.017 0.000 1.104 134 H CA 0.670 56.721 56.048 0.006 0.000 1.339 134 H CB 0.840 30.615 29.762 0.022 0.000 1.427 134 H HN 0.734 nan 8.280 nan 0.000 0.497 135 S N 4.818 120.355 115.700 -0.271 0.000 2.498 135 S HA 0.205 4.675 4.470 -0.000 0.000 0.324 135 S C 0.900 175.335 174.600 -0.276 0.000 1.071 135 S CA -0.774 57.285 58.200 -0.236 0.000 1.113 135 S CB 0.991 64.136 63.200 -0.092 0.000 0.976 135 S HN 0.791 nan 8.310 nan 0.000 0.462 136 K N 3.267 123.497 120.400 -0.283 0.000 2.063 136 K HA -0.126 4.193 4.320 -0.000 0.000 0.208 136 K C 2.249 178.791 176.600 -0.096 0.000 1.048 136 K CA 1.578 57.761 56.287 -0.175 0.000 0.928 136 K CB -0.311 32.132 32.500 -0.095 0.000 0.713 136 K HN 0.716 nan 8.250 nan 0.000 0.442 137 A N 1.627 124.402 122.820 -0.075 0.000 1.877 137 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 137 A C 2.415 179.979 177.584 -0.033 0.000 1.186 137 A CA 1.867 53.878 52.037 -0.042 0.000 0.620 137 A CB -0.740 18.238 19.000 -0.036 0.000 0.822 137 A HN 0.335 nan 8.150 nan 0.000 0.443 138 A N -0.005 122.791 122.820 -0.041 0.000 1.858 138 A HA -0.090 4.229 4.320 -0.000 0.000 0.216 138 A C 2.139 179.709 177.584 -0.024 0.000 1.190 138 A CA 1.548 53.573 52.037 -0.019 0.000 0.617 138 A CB -0.698 18.293 19.000 -0.015 0.000 0.827 138 A HN 0.487 nan 8.150 nan 0.000 0.443 139 I N -0.429 120.111 120.570 -0.051 0.000 2.151 139 I HA -0.273 3.897 4.170 -0.000 0.000 0.243 139 I C 2.830 178.898 176.117 -0.081 0.000 1.080 139 I CA 1.651 62.919 61.300 -0.053 0.000 1.339 139 I CB -0.326 37.644 38.000 -0.050 0.000 1.039 139 I HN 0.428 nan 8.210 nan 0.000 0.409 140 S N 0.362 116.016 115.700 -0.076 0.000 2.402 140 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 140 S C 2.039 176.609 174.600 -0.051 0.000 1.030 140 S CA 1.583 59.736 58.200 -0.078 0.000 1.003 140 S CB -0.272 62.900 63.200 -0.047 0.000 0.813 140 S HN 0.260 nan 8.310 nan 0.000 0.477 141 V N 2.018 121.921 119.914 -0.018 0.000 2.307 141 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 141 V C 2.465 178.570 176.094 0.018 0.000 1.045 141 V CA 2.208 64.516 62.300 0.014 0.000 1.024 141 V CB -0.669 31.178 31.823 0.040 0.000 0.651 141 V HN 0.533 nan 8.190 nan 0.000 0.449 142 M N -0.327 119.279 119.600 0.011 0.000 2.065 142 M HA -0.230 4.249 4.480 -0.000 0.000 0.259 142 M C 2.373 178.699 176.300 0.045 0.000 1.069 142 M CA 2.045 57.365 55.300 0.034 0.000 1.110 142 M CB -0.660 31.948 32.600 0.012 0.000 1.328 142 M HN 0.170 nan 8.290 nan 0.000 0.405 143 K N 0.081 120.447 120.400 -0.056 0.000 2.044 143 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 143 K C 1.841 178.451 176.600 0.015 0.000 1.049 143 K CA 2.126 58.351 56.287 -0.105 0.000 0.927 143 K CB -0.174 32.092 32.500 -0.391 0.000 0.713 143 K HN 0.314 nan 8.250 nan 0.000 0.443 144 T N 0.579 115.124 114.554 -0.014 0.000 2.788 144 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 144 T C 1.788 176.503 174.700 0.026 0.000 1.044 144 T CA 1.268 63.366 62.100 -0.003 0.000 1.139 144 T CB -0.209 68.646 68.868 -0.020 0.000 0.867 144 T HN 0.406 nan 8.240 nan 0.000 0.454 145 A N 1.199 124.055 122.820 0.061 0.000 1.872 145 A HA -0.054 4.265 4.320 -0.000 0.000 0.214 145 A C 2.155 179.806 177.584 0.110 0.000 1.187 145 A CA 1.062 53.144 52.037 0.075 0.000 0.614 145 A CB -1.087 17.971 19.000 0.096 0.000 0.826 145 A HN 0.732 nan 8.150 nan 0.000 0.442 146 W N 1.226 122.517 121.300 -0.014 0.000 2.335 146 W HA -0.180 4.480 4.660 -0.000 0.000 0.311 146 W C 1.408 177.929 176.519 0.003 0.000 1.213 146 W CA 1.936 59.282 57.345 0.002 0.000 1.274 146 W CB -0.170 29.298 29.460 0.013 0.000 1.148 146 W HN 0.520 nan 8.180 nan 0.000 0.498 147 E N 0.072 120.286 120.200 0.024 0.000 2.478 147 E HA -0.189 4.161 4.350 -0.000 0.000 0.198 147 E C 1.886 178.415 176.600 -0.118 0.000 1.046 147 E CA 0.546 56.901 56.400 -0.076 0.000 0.870 147 E CB -0.191 29.528 29.700 0.031 0.000 0.818 147 E HN 0.515 nan 8.360 nan 0.000 0.527 148 Q N -0.715 119.020 119.800 -0.108 0.000 2.425 148 Q HA 0.041 4.380 4.340 -0.000 0.000 0.204 148 Q C 1.075 176.991 176.000 -0.140 0.000 0.933 148 Q CA 0.486 56.232 55.803 -0.096 0.000 0.939 148 Q CB 0.767 29.471 28.738 -0.056 0.000 1.044 148 Q HN 0.415 nan 8.270 nan 0.000 0.513 149 G N 1.326 109.982 108.800 -0.240 0.000 2.179 149 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 149 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 149 G C -0.165 174.588 174.900 -0.244 0.000 0.990 149 G CA -0.401 44.534 45.100 -0.276 0.000 0.646 149 G HN 0.169 nan 8.290 nan 0.000 0.517 150 K N 1.437 121.735 120.400 -0.171 0.000 2.338 150 K HA 0.283 4.603 4.320 -0.000 0.000 0.290 150 K C -0.486 176.103 176.600 -0.017 0.000 1.069 150 K CA -0.481 55.765 56.287 -0.067 0.000 0.941 150 K CB 0.797 33.297 32.500 -0.000 0.000 1.023 150 K HN 0.170 nan 8.250 nan 0.000 0.477 151 D N 4.838 125.237 120.400 -0.001 0.000 2.363 151 D HA 0.071 4.711 4.640 -0.000 0.000 0.263 151 D C -0.389 176.057 176.300 0.244 0.000 1.258 151 D CA -0.007 54.080 54.000 0.144 0.000 0.907 151 D CB 0.123 40.977 40.800 0.090 0.000 1.107 151 D HN 0.465 nan 8.370 nan 0.000 0.495 152 I N -0.401 120.422 120.570 0.422 0.000 2.722 152 I HA 0.520 4.690 4.170 -0.000 0.000 0.295 152 I C -0.816 175.393 176.117 0.154 0.000 1.161 152 I CA -1.067 60.382 61.300 0.248 0.000 1.032 152 I CB 2.205 40.338 38.000 0.221 0.000 1.244 152 I HN -0.079 nan 8.210 nan 0.000 0.421 153 K N 3.537 123.983 120.400 0.076 0.000 2.156 153 K HA 0.799 5.119 4.320 -0.000 0.000 0.250 153 K C -1.400 175.200 176.600 0.001 0.000 0.955 153 K CA -0.923 55.370 56.287 0.010 0.000 0.855 153 K CB 2.788 35.296 32.500 0.013 0.000 1.101 153 K HN 0.529 nan 8.250 nan 0.000 0.434 154 V N 4.002 123.899 119.914 -0.028 0.000 2.525 154 V HA 0.352 4.472 4.120 -0.000 0.000 0.299 154 V C -0.280 175.800 176.094 -0.023 0.000 1.034 154 V CA -0.832 61.459 62.300 -0.015 0.000 0.863 154 V CB 1.501 33.316 31.823 -0.015 0.000 0.999 154 V HN 0.648 nan 8.190 nan 0.000 0.423 155 I N 4.983 125.539 120.570 -0.024 0.000 2.337 155 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 155 I C -0.210 175.889 176.117 -0.031 0.000 1.046 155 I CA -0.332 60.938 61.300 -0.051 0.000 1.324 155 I CB 1.271 39.233 38.000 -0.063 0.000 1.409 155 I HN 0.279 nan 8.210 nan 0.000 0.494 156 V N 5.406 125.296 119.914 -0.040 0.000 2.427 156 V HA 0.253 4.373 4.120 -0.000 0.000 0.286 156 V C 0.499 176.508 176.094 -0.141 0.000 1.034 156 V CA -0.536 61.742 62.300 -0.038 0.000 0.893 156 V CB 1.785 33.621 31.823 0.022 0.000 0.982 156 V HN 0.822 nan 8.190 nan 0.000 0.452 157 T N 0.344 114.853 114.554 -0.075 0.000 2.744 157 T HA 0.302 4.652 4.350 -0.000 0.000 0.291 157 T C 0.942 175.549 174.700 -0.154 0.000 0.957 157 T CA -0.320 61.725 62.100 -0.092 0.000 1.002 157 T CB 1.305 70.241 68.868 0.112 0.000 0.919 157 T HN 0.803 nan 8.240 nan 0.000 0.468 158 E N 3.331 123.307 120.200 -0.373 0.000 2.196 158 E HA -0.319 4.031 4.350 -0.000 0.000 0.222 158 E C -0.066 176.521 176.600 -0.021 0.000 1.072 158 E CA 2.242 58.512 56.400 -0.217 0.000 0.902 158 E CB -0.628 29.040 29.700 -0.053 0.000 0.780 158 E HN 0.961 nan 8.360 nan 0.000 0.467 159 T N 0.731 115.260 114.554 -0.042 0.000 3.716 159 T HA -0.144 4.205 4.350 -0.000 0.000 0.395 159 T C -0.273 174.305 174.700 -0.203 0.000 0.763 159 T CA 0.558 62.578 62.100 -0.134 0.000 2.091 159 T CB -0.969 67.703 68.868 -0.327 0.000 1.750 159 T HN 0.244 nan 8.240 nan 0.000 0.788 160 R N 1.870 122.221 120.500 -0.248 0.000 2.774 160 R HA 0.217 4.557 4.340 -0.000 0.000 0.269 160 R C -1.092 175.028 176.300 -0.299 0.000 1.068 160 R CA -1.553 54.263 56.100 -0.472 0.000 1.180 160 R CB 0.193 30.230 30.300 -0.438 0.000 1.077 160 R HN 0.260 nan 8.270 nan 0.000 0.513 161 P HA 0.105 nan 4.420 nan 0.000 0.245 161 P C -0.052 176.871 177.300 -0.629 0.000 1.203 161 P CA 0.685 63.490 63.100 -0.491 0.000 0.792 161 P CB 0.436 31.979 31.700 -0.262 0.000 0.997 162 K N -0.873 119.302 120.400 -0.375 0.000 2.444 162 K HA 0.032 4.352 4.320 -0.000 0.000 0.193 162 K C -0.233 176.400 176.600 0.054 0.000 1.024 162 K CA -0.034 56.173 56.287 -0.135 0.000 1.077 162 K CB -0.461 32.015 32.500 -0.040 0.000 0.833 162 K HN 0.030 nan 8.250 nan 0.000 0.517 163 W N 0.349 121.654 121.300 0.009 0.000 4.973 163 W HA -0.276 4.384 4.660 -0.000 0.000 0.350 163 W C 0.530 177.067 176.519 0.029 0.000 1.280 163 W CA -0.064 57.304 57.345 0.039 0.000 0.854 163 W CB -2.632 26.859 29.460 0.052 0.000 2.367 163 W HN 0.182 nan 8.180 nan 0.000 1.511 164 Q N 0.442 120.319 119.800 0.129 0.000 2.376 164 Q HA -0.089 4.251 4.340 -0.000 0.000 0.211 164 Q C 2.378 178.451 176.000 0.120 0.000 0.986 164 Q CA 2.018 57.876 55.803 0.092 0.000 0.886 164 Q CB -0.727 28.043 28.738 0.053 0.000 0.927 164 Q HN 0.584 nan 8.270 nan 0.000 0.457 165 G N 0.531 109.422 108.800 0.151 0.000 2.422 165 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 165 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 165 G C 1.145 176.234 174.900 0.315 0.000 1.146 165 G CA 0.727 45.934 45.100 0.178 0.000 0.769 165 G HN 0.305 nan 8.290 nan 0.000 0.547 166 K N -0.002 120.614 120.400 0.360 0.000 2.032 166 K HA -0.029 4.291 4.320 -0.000 0.000 0.209 166 K C 2.415 179.068 176.600 0.087 0.000 1.048 166 K CA 1.183 57.595 56.287 0.209 0.000 0.927 166 K CB -0.289 32.269 32.500 0.096 0.000 0.712 166 K HN 0.338 nan 8.250 nan 0.000 0.441 167 I N 0.927 121.517 120.570 0.033 0.000 2.163 167 I HA -0.285 3.884 4.170 -0.000 0.000 0.243 167 I C 2.201 178.317 176.117 -0.002 0.000 1.085 167 I CA 1.419 62.670 61.300 -0.082 0.000 1.347 167 I CB -0.601 37.207 38.000 -0.320 0.000 1.044 167 I HN 0.209 nan 8.210 nan 0.000 0.408 168 T N 0.728 115.348 114.554 0.111 0.000 2.777 168 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 168 T C 2.086 176.872 174.700 0.143 0.000 1.040 168 T CA 1.297 63.523 62.100 0.210 0.000 1.141 168 T CB -0.332 68.665 68.868 0.216 0.000 0.868 168 T HN 0.461 nan 8.240 nan 0.000 0.444 169 A N 2.050 124.956 122.820 0.143 0.000 1.877 169 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 169 A C 2.279 179.898 177.584 0.058 0.000 1.186 169 A CA 1.637 53.750 52.037 0.126 0.000 0.620 169 A CB -0.466 18.671 19.000 0.229 0.000 0.822 169 A HN 0.460 nan 8.150 nan 0.000 0.443 170 K N -0.576 119.844 120.400 0.034 0.000 2.026 170 K HA -0.178 4.141 4.320 -0.000 0.000 0.208 170 K C 2.190 178.780 176.600 -0.016 0.000 1.048 170 K CA 1.558 57.836 56.287 -0.014 0.000 0.929 170 K CB -0.192 32.286 32.500 -0.036 0.000 0.713 170 K HN 0.682 nan 8.250 nan 0.000 0.439 171 E N 1.207 121.426 120.200 0.032 0.000 2.023 171 E HA -0.202 4.147 4.350 -0.000 0.000 0.196 171 E C 2.014 178.696 176.600 0.137 0.000 1.003 171 E CA 1.181 57.625 56.400 0.073 0.000 0.809 171 E CB -0.052 29.776 29.700 0.215 0.000 0.755 171 E HN 0.195 nan 8.360 nan 0.000 0.449 172 L N 0.399 121.738 121.223 0.193 0.000 2.187 172 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 172 L C 2.624 179.516 176.870 0.038 0.000 1.100 172 L CA 0.893 55.848 54.840 0.192 0.000 0.765 172 L CB -0.540 41.555 42.059 0.060 0.000 0.904 172 L HN 0.247 nan 8.230 nan 0.000 0.437 173 A N -0.346 122.459 122.820 -0.026 0.000 1.877 173 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 173 A C 2.533 180.049 177.584 -0.113 0.000 1.186 173 A CA 2.042 54.028 52.037 -0.085 0.000 0.620 173 A CB -0.642 18.318 19.000 -0.066 0.000 0.822 173 A HN 0.369 nan 8.150 nan 0.000 0.443 174 S N -0.765 114.836 115.700 -0.166 0.000 2.359 174 S HA -0.224 4.246 4.470 -0.000 0.000 0.223 174 S C 1.670 176.118 174.600 -0.252 0.000 1.039 174 S CA 1.886 59.927 58.200 -0.265 0.000 1.042 174 S CB -0.734 62.203 63.200 -0.440 0.000 0.915 174 S HN 0.672 nan 8.310 nan 0.000 0.439 175 Y N 1.420 121.703 120.300 -0.029 0.000 2.716 175 Y HA 0.127 4.677 4.550 -0.000 0.000 0.302 175 Y C 1.969 177.876 175.900 0.012 0.000 1.160 175 Y CA 0.311 58.422 58.100 0.018 0.000 1.362 175 Y CB -0.829 37.640 38.460 0.016 0.000 0.988 175 Y HN 0.427 nan 8.280 nan 0.000 0.546 176 G N 0.116 108.905 108.800 -0.018 0.000 2.141 176 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.231 176 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.231 176 G C 0.041 174.615 174.900 -0.544 0.000 0.984 176 G CA -0.075 44.999 45.100 -0.044 0.000 0.660 176 G HN 0.317 nan 8.290 nan 0.000 0.525 177 I N 2.947 123.034 120.570 -0.806 0.000 2.352 177 I HA 0.265 4.434 4.170 -0.000 0.000 0.290 177 I C -1.497 174.306 176.117 -0.523 0.000 1.036 177 I CA -2.176 58.455 61.300 -1.115 0.000 1.336 177 I CB 1.120 38.650 38.000 -0.782 0.000 1.407 177 I HN -0.070 nan 8.210 nan 0.000 0.497 178 P HA 0.086 nan 4.420 nan 0.000 0.271 178 P C -0.565 176.653 177.300 -0.137 0.000 1.233 178 P CA 0.105 63.089 63.100 -0.194 0.000 0.764 178 P CB 0.988 32.621 31.700 -0.112 0.000 0.825 179 V N 5.657 125.518 119.914 -0.088 0.000 2.732 179 V HA 0.438 4.558 4.120 -0.000 0.000 0.310 179 V C 0.638 176.721 176.094 -0.019 0.000 1.053 179 V CA -0.762 61.512 62.300 -0.043 0.000 0.957 179 V CB 1.962 33.779 31.823 -0.011 0.000 1.018 179 V HN 0.392 nan 8.190 nan 0.000 0.452 180 I N 3.336 123.897 120.570 -0.016 0.000 2.448 180 I HA 0.311 4.481 4.170 -0.000 0.000 0.281 180 I C -1.216 174.907 176.117 0.010 0.000 1.027 180 I CA -0.480 60.802 61.300 -0.030 0.000 1.111 180 I CB 1.260 39.191 38.000 -0.117 0.000 1.236 180 I HN 0.593 nan 8.210 nan 0.000 0.452 181 Y N 7.081 127.346 120.300 -0.058 0.000 2.319 181 Y HA 0.576 5.126 4.550 -0.000 0.000 0.328 181 Y C -0.570 175.316 175.900 -0.024 0.000 1.133 181 Y CA 0.162 58.249 58.100 -0.021 0.000 1.265 181 Y CB 1.169 39.629 38.460 0.000 0.000 1.218 181 Y HN 0.333 nan 8.280 nan 0.000 0.508 182 V N 7.259 127.022 119.914 -0.252 0.000 2.969 182 V HA 0.364 4.484 4.120 -0.000 0.000 0.304 182 V C -1.211 174.785 176.094 -0.163 0.000 1.192 182 V CA -0.899 61.350 62.300 -0.086 0.000 0.962 182 V CB 1.948 33.741 31.823 -0.050 0.000 1.045 182 V HN 0.721 nan 8.190 nan 0.000 0.428 183 V N 4.246 124.159 119.914 -0.002 0.000 3.484 183 V HA 0.112 4.232 4.120 -0.000 0.000 0.304 183 V C 1.374 177.468 176.094 0.001 0.000 1.116 183 V CA 0.974 63.282 62.300 0.013 0.000 1.187 183 V CB 1.184 33.058 31.823 0.085 0.000 1.062 183 V HN 1.089 nan 8.190 nan 0.000 0.489 184 D N 1.480 121.884 120.400 0.006 0.000 2.104 184 D HA -0.119 4.520 4.640 -0.000 0.000 0.194 184 D C 2.155 178.456 176.300 0.003 0.000 0.994 184 D CA 1.913 55.919 54.000 0.008 0.000 0.830 184 D CB -0.145 40.666 40.800 0.018 0.000 0.959 184 D HN 0.630 nan 8.370 nan 0.000 0.452 185 S N 0.194 115.900 115.700 0.010 0.000 2.488 185 S HA -0.107 4.363 4.470 -0.000 0.000 0.246 185 S C 1.682 176.288 174.600 0.011 0.000 0.992 185 S CA 0.836 59.040 58.200 0.006 0.000 0.963 185 S CB -0.030 63.174 63.200 0.007 0.000 0.754 185 S HN 0.358 nan 8.310 nan 0.000 0.519 186 A N 0.197 123.042 122.820 0.042 0.000 2.423 186 A HA 0.700 5.020 4.320 -0.000 0.000 0.246 186 A C 1.883 179.539 177.584 0.120 0.000 1.278 186 A CA 0.539 52.622 52.037 0.077 0.000 0.903 186 A CB -0.356 18.755 19.000 0.185 0.000 0.997 186 A HN 0.390 nan 8.150 nan 0.000 0.510 187 A N 0.849 123.702 122.820 0.054 0.000 1.883 187 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 187 A C 2.186 179.762 177.584 -0.013 0.000 1.186 187 A CA 1.813 53.865 52.037 0.025 0.000 0.624 187 A CB -0.425 18.553 19.000 -0.037 0.000 0.822 187 A HN 0.570 nan 8.150 nan 0.000 0.444 188 R N -1.682 118.800 120.500 -0.031 0.000 2.062 188 R HA -0.162 4.178 4.340 -0.000 0.000 0.229 188 R C 2.300 178.529 176.300 -0.119 0.000 1.128 188 R CA 1.411 57.464 56.100 -0.078 0.000 0.960 188 R CB -0.569 29.729 30.300 -0.003 0.000 0.855 188 R HN 0.745 nan 8.270 nan 0.000 0.432 189 H N -0.599 118.356 119.070 -0.192 0.000 2.390 189 H HA -0.200 4.356 4.556 -0.000 0.000 0.298 189 H C 0.754 175.821 175.328 -0.434 0.000 1.106 189 H CA 1.973 57.821 56.048 -0.333 0.000 1.297 189 H CB 0.130 29.613 29.762 -0.465 0.000 1.375 189 H HN 0.312 nan 8.280 nan 0.000 0.509 190 Y N -1.068 119.239 120.300 0.012 0.000 2.462 190 Y HA 0.017 4.567 4.550 -0.000 0.000 0.261 190 Y C 2.313 178.141 175.900 -0.121 0.000 1.146 190 Y CA 0.205 58.283 58.100 -0.036 0.000 1.283 190 Y CB 0.002 38.482 38.460 0.034 0.000 1.090 190 Y HN 0.140 nan 8.280 nan 0.000 0.526 191 M N 0.841 120.367 119.600 -0.123 0.000 2.279 191 M HA -0.161 4.319 4.480 -0.000 0.000 0.264 191 M C 1.609 177.739 176.300 -0.283 0.000 1.062 191 M CA 1.666 56.809 55.300 -0.261 0.000 1.099 191 M CB -0.273 32.005 32.600 -0.535 0.000 1.394 191 M HN 0.016 nan 8.290 nan 0.000 0.426 192 K N -0.097 120.143 120.400 -0.268 0.000 2.211 192 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 192 K C 1.543 178.138 176.600 -0.009 0.000 1.047 192 K CA 1.747 57.984 56.287 -0.084 0.000 0.935 192 K CB -0.497 31.955 32.500 -0.080 0.000 0.728 192 K HN 0.606 nan 8.250 nan 0.000 0.452 193 M N -1.116 118.488 119.600 0.005 0.000 2.313 193 M HA 0.208 4.688 4.480 -0.000 0.000 0.273 193 M C -0.380 175.946 176.300 0.043 0.000 1.049 193 M CA -0.070 55.255 55.300 0.042 0.000 1.004 193 M CB 0.536 33.182 32.600 0.077 0.000 1.461 193 M HN -0.314 nan 8.290 nan 0.000 0.514 194 T N 1.593 116.164 114.554 0.028 0.000 2.856 194 T HA 0.216 4.566 4.350 -0.000 0.000 0.292 194 T C 0.299 175.030 174.700 0.050 0.000 0.980 194 T CA -0.445 61.676 62.100 0.035 0.000 1.091 194 T CB 1.480 70.359 68.868 0.019 0.000 0.936 194 T HN 0.206 nan 8.240 nan 0.000 0.503 195 D N 1.315 121.752 120.400 0.062 0.000 2.338 195 D HA 0.090 4.730 4.640 -0.000 0.000 0.208 195 D C 0.329 176.696 176.300 0.112 0.000 0.997 195 D CA 0.596 54.642 54.000 0.077 0.000 0.880 195 D CB 0.601 41.440 40.800 0.064 0.000 0.980 195 D HN 0.325 nan 8.370 nan 0.000 0.509 196 K N 0.767 121.233 120.400 0.110 0.000 2.542 196 K HA 0.418 4.738 4.320 -0.000 0.000 0.259 196 K C -1.100 175.564 176.600 0.107 0.000 0.932 196 K CA -0.613 55.766 56.287 0.152 0.000 0.820 196 K CB 3.242 35.843 32.500 0.167 0.000 1.345 196 K HN -0.248 nan 8.250 nan 0.000 0.432 197 V N 1.941 121.914 119.914 0.098 0.000 2.459 197 V HA 0.520 4.640 4.120 -0.000 0.000 0.295 197 V C -0.559 175.565 176.094 0.051 0.000 1.029 197 V CA -0.854 61.477 62.300 0.052 0.000 0.874 197 V CB 1.920 33.753 31.823 0.017 0.000 0.985 197 V HN 0.469 nan 8.190 nan 0.000 0.438 198 V N 6.299 126.240 119.914 0.046 0.000 2.524 198 V HA 0.563 4.683 4.120 -0.000 0.000 0.297 198 V C -0.303 175.810 176.094 0.033 0.000 1.035 198 V CA -0.254 62.072 62.300 0.042 0.000 0.867 198 V CB 1.552 33.409 31.823 0.056 0.000 1.004 198 V HN 0.883 nan 8.190 nan 0.000 0.426 199 M N 2.212 121.825 119.600 0.021 0.000 2.745 199 M HA 0.799 5.279 4.480 -0.000 0.000 0.290 199 M C 0.670 176.974 176.300 0.006 0.000 1.262 199 M CA -0.434 54.883 55.300 0.028 0.000 0.795 199 M CB 2.339 34.966 32.600 0.046 0.000 1.758 199 M HN 0.687 nan 8.290 nan 0.000 0.461 200 G N -0.016 108.787 108.800 0.005 0.000 2.736 200 G HA2 0.898 4.858 3.960 -0.000 0.000 0.229 200 G HA3 0.898 4.858 3.960 -0.000 0.000 0.229 200 G C -1.716 173.166 174.900 -0.030 0.000 1.380 200 G CA -0.572 44.517 45.100 -0.019 0.000 1.040 200 G HN 0.874 nan 8.290 nan 0.000 0.568 201 A N -1.435 121.354 122.820 -0.051 0.000 2.577 201 A HA 0.555 4.874 4.320 -0.000 0.000 0.297 201 A C -0.269 177.248 177.584 -0.111 0.000 1.060 201 A CA 0.019 52.001 52.037 -0.091 0.000 0.697 201 A CB 1.596 20.519 19.000 -0.128 0.000 1.281 201 A HN 0.581 nan 8.150 nan 0.000 0.402 202 D N 0.665 120.952 120.400 -0.187 0.000 2.333 202 D HA 0.266 4.906 4.640 -0.000 0.000 0.208 202 D C 0.505 176.660 176.300 -0.242 0.000 0.984 202 D CA 1.665 55.520 54.000 -0.241 0.000 0.873 202 D CB 0.217 40.684 40.800 -0.554 0.000 0.935 202 D HN 1.055 nan 8.370 nan 0.000 0.521 203 S N -1.266 114.290 115.700 -0.241 0.000 2.710 203 S HA 0.334 4.804 4.470 -0.000 0.000 0.274 203 S C -1.544 172.904 174.600 -0.254 0.000 1.029 203 S CA -1.164 56.913 58.200 -0.204 0.000 0.864 203 S CB 0.492 63.584 63.200 -0.180 0.000 1.103 203 S HN -0.026 nan 8.310 nan 0.000 0.460 204 I N 2.196 122.579 120.570 -0.313 0.000 2.545 204 I HA 0.555 4.725 4.170 -0.000 0.000 0.292 204 I C 0.997 176.930 176.117 -0.308 0.000 1.040 204 I CA -0.227 60.799 61.300 -0.456 0.000 1.068 204 I CB 1.661 39.041 38.000 -1.033 0.000 1.251 204 I HN 1.092 nan 8.210 nan 0.000 0.424 205 T N 1.244 115.654 114.554 -0.240 0.000 2.788 205 T HA 0.324 4.674 4.350 -0.000 0.000 0.280 205 T C 1.500 176.106 174.700 -0.157 0.000 0.984 205 T CA -0.347 61.647 62.100 -0.176 0.000 0.972 205 T CB 1.330 70.110 68.868 -0.147 0.000 1.039 205 T HN 0.453 nan 8.240 nan 0.000 0.530 206 V N -0.493 119.334 119.914 -0.145 0.000 2.720 206 V HA -0.062 4.058 4.120 -0.000 0.000 0.256 206 V C 1.630 177.711 176.094 -0.022 0.000 1.082 206 V CA 1.356 63.603 62.300 -0.088 0.000 1.101 206 V CB -1.137 30.621 31.823 -0.108 0.000 0.693 206 V HN 0.794 nan 8.190 nan 0.000 0.479 207 N N 0.786 119.459 118.700 -0.045 0.000 2.280 207 N HA 0.235 4.975 4.740 -0.000 0.000 0.192 207 N C 1.541 177.036 175.510 -0.025 0.000 1.109 207 N CA 0.985 54.027 53.050 -0.015 0.000 0.855 207 N CB 1.024 39.495 38.487 -0.028 0.000 0.974 207 N HN 0.781 nan 8.380 nan 0.000 0.482 208 G N 0.174 108.925 108.800 -0.081 0.000 2.157 208 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.239 208 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.239 208 G C 0.247 175.052 174.900 -0.158 0.000 0.982 208 G CA 0.124 45.148 45.100 -0.127 0.000 0.650 208 G HN 0.584 nan 8.290 nan 0.000 0.527 209 A N -0.312 122.420 122.820 -0.147 0.000 2.371 209 A HA 0.697 5.017 4.320 -0.000 0.000 0.257 209 A C 0.455 177.937 177.584 -0.171 0.000 1.089 209 A CA 0.267 52.219 52.037 -0.141 0.000 0.794 209 A CB 1.082 20.013 19.000 -0.116 0.000 1.029 209 A HN 1.145 nan 8.150 nan 0.000 0.488 210 V N 3.995 123.821 119.914 -0.147 0.000 2.394 210 V HA 0.261 4.381 4.120 -0.000 0.000 0.282 210 V C -0.310 175.706 176.094 -0.130 0.000 1.031 210 V CA -0.491 61.716 62.300 -0.156 0.000 0.881 210 V CB 1.186 32.933 31.823 -0.127 0.000 0.982 210 V HN 0.641 nan 8.190 nan 0.000 0.451 211 I N 4.893 125.355 120.570 -0.181 0.000 2.312 211 I HA 0.511 4.680 4.170 -0.000 0.000 0.290 211 I C 0.047 176.010 176.117 -0.256 0.000 1.008 211 I CA 0.133 61.298 61.300 -0.225 0.000 1.226 211 I CB 0.899 38.691 38.000 -0.347 0.000 1.371 211 I HN 0.707 nan 8.210 nan 0.000 0.468 212 N N 3.967 122.615 118.700 -0.086 0.000 3.243 212 N HA 0.303 5.042 4.740 -0.000 0.000 0.280 212 N C -0.830 174.899 175.510 0.365 0.000 1.545 212 N CA -0.733 52.353 53.050 0.060 0.000 0.854 212 N CB 1.223 39.745 38.487 0.057 0.000 1.612 212 N HN 0.289 nan 8.380 nan 0.000 0.577 213 K N 1.061 121.666 120.400 0.342 0.000 2.489 213 K HA 0.147 4.467 4.320 -0.000 0.000 0.278 213 K C 0.043 176.808 176.600 0.276 0.000 1.000 213 K CA 0.068 56.526 56.287 0.286 0.000 1.012 213 K CB -0.200 32.359 32.500 0.099 0.000 0.903 213 K HN 0.542 nan 8.250 nan 0.000 0.485 214 I N 3.875 124.556 120.570 0.185 0.000 2.989 214 I HA -0.071 4.099 4.170 -0.000 0.000 0.311 214 I C 1.050 177.302 176.117 0.225 0.000 1.221 214 I CA 2.207 63.599 61.300 0.153 0.000 1.449 214 I CB -0.130 37.910 38.000 0.066 0.000 1.325 214 I HN 0.992 nan 8.210 nan 0.000 0.557 215 G N 3.707 112.559 108.800 0.088 0.000 2.238 215 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 215 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 215 G C 0.744 175.482 174.900 -0.271 0.000 0.996 215 G CA 0.323 45.370 45.100 -0.088 0.000 0.632 215 G HN 0.607 nan 8.290 nan 0.000 0.503 216 T N 1.283 115.782 114.554 -0.091 0.000 2.746 216 T HA 0.146 4.496 4.350 -0.000 0.000 0.267 216 T C 2.753 177.429 174.700 -0.041 0.000 1.039 216 T CA 2.503 64.570 62.100 -0.056 0.000 1.142 216 T CB -0.414 68.513 68.868 0.097 0.000 0.866 216 T HN 1.162 nan 8.240 nan 0.000 0.444 217 A N 1.192 124.016 122.820 0.006 0.000 1.902 217 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 217 A C 2.328 179.922 177.584 0.017 0.000 1.181 217 A CA 1.082 53.146 52.037 0.045 0.000 0.623 217 A CB -0.888 18.153 19.000 0.068 0.000 0.818 217 A HN 0.456 nan 8.150 nan 0.000 0.443 218 L N -0.517 120.688 121.223 -0.030 0.000 2.042 218 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 218 L C 2.492 179.312 176.870 -0.083 0.000 1.076 218 L CA 1.552 56.360 54.840 -0.053 0.000 0.749 218 L CB -0.468 41.551 42.059 -0.067 0.000 0.893 218 L HN 0.433 nan 8.230 nan 0.000 0.432 219 I N -0.615 119.887 120.570 -0.114 0.000 2.252 219 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 219 I C 2.746 178.813 176.117 -0.084 0.000 1.102 219 I CA 1.042 62.277 61.300 -0.108 0.000 1.385 219 I CB -0.485 37.432 38.000 -0.138 0.000 1.064 219 I HN 0.179 nan 8.210 nan 0.000 0.414 220 A N 0.922 123.706 122.820 -0.061 0.000 1.972 220 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 220 A C 2.391 179.876 177.584 -0.165 0.000 1.169 220 A CA 1.150 53.162 52.037 -0.042 0.000 0.635 220 A CB -0.717 18.316 19.000 0.054 0.000 0.810 220 A HN 0.427 nan 8.150 nan 0.000 0.446 221 L N -0.323 120.769 121.223 -0.218 0.000 1.970 221 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 221 L C 2.575 179.253 176.870 -0.321 0.000 1.071 221 L CA 2.458 57.014 54.840 -0.472 0.000 0.751 221 L CB -0.756 41.165 42.059 -0.231 0.000 0.889 221 L HN 0.434 nan 8.230 nan 0.000 0.432 222 T N -0.005 114.465 114.554 -0.140 0.000 2.833 222 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 222 T C 1.829 176.565 174.700 0.060 0.000 1.054 222 T CA 1.051 63.145 62.100 -0.011 0.000 1.135 222 T CB -0.316 68.543 68.868 -0.015 0.000 0.869 222 T HN 0.532 nan 8.240 nan 0.000 0.466 223 A N 1.519 124.316 122.820 -0.038 0.000 1.969 223 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 223 A C 2.217 179.802 177.584 0.002 0.000 1.169 223 A CA 1.598 53.633 52.037 -0.003 0.000 0.635 223 A CB -0.395 18.588 19.000 -0.029 0.000 0.810 223 A HN 0.319 nan 8.150 nan 0.000 0.445 224 K N 0.546 120.884 120.400 -0.103 0.000 2.155 224 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 224 K C 1.852 178.408 176.600 -0.073 0.000 1.052 224 K CA 1.699 57.920 56.287 -0.110 0.000 0.948 224 K CB -0.287 32.038 32.500 -0.292 0.000 0.728 224 K HN 0.597 nan 8.250 nan 0.000 0.448 225 E N -0.559 119.593 120.200 -0.081 0.000 2.110 225 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 225 E C 0.900 177.398 176.600 -0.169 0.000 0.988 225 E CA 0.991 57.327 56.400 -0.107 0.000 0.804 225 E CB -0.032 29.614 29.700 -0.088 0.000 0.745 225 E HN 0.543 nan 8.360 nan 0.000 0.458 226 H N -0.203 118.840 119.070 -0.045 0.000 2.529 226 H HA 0.228 4.784 4.556 -0.000 0.000 0.277 226 H C 0.072 175.404 175.328 0.007 0.000 1.004 226 H CA 0.100 56.138 56.048 -0.018 0.000 1.167 226 H CB 0.362 30.114 29.762 -0.016 0.000 1.445 226 H HN 0.118 nan 8.280 nan 0.000 0.554 227 R N 0.250 120.804 120.500 0.091 0.000 3.525 227 R HA -0.123 4.217 4.340 -0.000 0.000 0.276 227 R C -0.618 175.763 176.300 0.134 0.000 1.116 227 R CA 0.161 56.317 56.100 0.093 0.000 0.745 227 R CB -2.262 28.085 30.300 0.078 0.000 1.185 227 R HN -0.022 nan 8.270 nan 0.000 0.454 228 V N 1.343 121.335 119.914 0.130 0.000 2.461 228 V HA 0.095 4.215 4.120 -0.000 0.000 0.275 228 V C 0.940 177.138 176.094 0.173 0.000 1.047 228 V CA -0.593 61.795 62.300 0.147 0.000 0.955 228 V CB 1.034 32.916 31.823 0.099 0.000 0.988 228 V HN 0.280 nan 8.190 nan 0.000 0.471 229 W N 5.266 126.585 121.300 0.033 0.000 2.607 229 W HA 0.045 4.705 4.660 -0.000 0.000 0.336 229 W C -0.339 176.197 176.519 0.028 0.000 1.439 229 W CA 0.248 57.611 57.345 0.031 0.000 1.346 229 W CB 0.471 29.948 29.460 0.029 0.000 1.425 229 W HN 0.529 nan 8.180 nan 0.000 0.565 230 T N 8.326 122.685 114.554 -0.326 0.000 2.794 230 T HA 0.502 4.852 4.350 -0.000 0.000 0.280 230 T C 0.088 174.587 174.700 -0.335 0.000 0.987 230 T CA -0.493 61.473 62.100 -0.224 0.000 0.993 230 T CB 1.353 70.130 68.868 -0.152 0.000 0.939 230 T HN 0.304 nan 8.240 nan 0.000 0.449 231 M N 3.722 123.240 119.600 -0.136 0.000 2.464 231 M HA 0.540 5.019 4.480 -0.000 0.000 0.308 231 M C -1.164 175.109 176.300 -0.045 0.000 1.127 231 M CA -1.009 54.237 55.300 -0.090 0.000 0.913 231 M CB 2.199 34.826 32.600 0.046 0.000 1.689 231 M HN 0.256 nan 8.290 nan 0.000 0.445 232 I N 2.179 122.716 120.570 -0.054 0.000 2.389 232 I HA 0.520 4.690 4.170 -0.000 0.000 0.288 232 I C -0.091 176.014 176.117 -0.020 0.000 0.999 232 I CA -0.653 60.621 61.300 -0.043 0.000 1.129 232 I CB 1.472 39.426 38.000 -0.076 0.000 1.288 232 I HN 0.761 nan 8.210 nan 0.000 0.444 233 A N 5.761 128.575 122.820 -0.009 0.000 2.260 233 A HA 0.871 5.190 4.320 -0.000 0.000 0.308 233 A C -0.127 177.449 177.584 -0.014 0.000 1.254 233 A CA -0.291 51.747 52.037 0.002 0.000 0.874 233 A CB 0.660 19.664 19.000 0.007 0.000 1.153 233 A HN 0.931 nan 8.150 nan 0.000 0.527 234 A N 3.016 125.838 122.820 0.002 0.000 2.555 234 A HA 0.625 4.945 4.320 -0.000 0.000 0.297 234 A C -0.826 176.755 177.584 -0.005 0.000 1.060 234 A CA -0.714 51.318 52.037 -0.009 0.000 0.710 234 A CB 0.610 19.605 19.000 -0.009 0.000 1.282 234 A HN 0.735 nan 8.150 nan 0.000 0.399 235 E N 0.870 120.970 120.200 -0.166 0.000 2.392 235 E HA 0.289 4.639 4.350 -0.000 0.000 0.264 235 E C 1.617 178.070 176.600 -0.246 0.000 1.024 235 E CA 0.870 57.023 56.400 -0.411 0.000 0.903 235 E CB 0.621 29.619 29.700 -1.171 0.000 0.963 235 E HN 0.752 nan 8.360 nan 0.000 0.432 236 T N 0.224 114.650 114.554 -0.213 0.000 2.737 236 T HA -0.300 4.050 4.350 -0.000 0.000 0.269 236 T C 1.541 176.411 174.700 0.282 0.000 1.040 236 T CA 1.769 63.765 62.100 -0.173 0.000 1.142 236 T CB -0.635 68.154 68.868 -0.131 0.000 0.861 236 T HN 0.620 nan 8.240 nan 0.000 0.456 237 Y N 1.090 121.640 120.300 0.417 0.000 2.619 237 Y HA 0.433 4.983 4.550 -0.000 0.000 0.308 237 Y C 1.885 177.895 175.900 0.184 0.000 1.192 237 Y CA -0.767 57.518 58.100 0.308 0.000 1.319 237 Y CB -0.669 37.973 38.460 0.303 0.000 1.030 237 Y HN 0.138 nan 8.280 nan 0.000 0.517 238 K N 0.299 120.826 120.400 0.212 0.000 2.393 238 K HA 0.144 4.464 4.320 -0.000 0.000 0.193 238 K C -0.526 176.208 176.600 0.224 0.000 1.026 238 K CA -0.205 56.173 56.287 0.153 0.000 1.064 238 K CB 0.057 32.571 32.500 0.024 0.000 0.833 238 K HN 0.249 nan 8.250 nan 0.000 0.521 239 F N 1.279 121.253 119.950 0.041 0.000 2.504 239 F HA 0.060 4.586 4.527 -0.000 0.000 0.369 239 F C 0.811 176.635 175.800 0.040 0.000 1.082 239 F CA -0.395 57.633 58.000 0.047 0.000 1.216 239 F CB 0.441 39.504 39.000 0.106 0.000 1.108 239 F HN 0.062 nan 8.300 nan 0.000 0.554 240 H N 5.510 124.563 119.070 -0.029 0.000 2.505 240 H HA 0.230 4.786 4.556 -0.000 0.000 0.338 240 H C -2.128 173.059 175.328 -0.234 0.000 1.057 240 H CA -2.642 53.334 56.048 -0.120 0.000 1.202 240 H CB 2.074 31.767 29.762 -0.115 0.000 1.466 240 H HN 0.284 nan 8.280 nan 0.000 0.499 241 P HA 0.029 nan 4.420 nan 0.000 0.232 241 P C -0.512 176.394 177.300 -0.658 0.000 1.738 241 P CA 0.529 63.115 63.100 -0.858 0.000 0.948 241 P CB -0.074 30.683 31.700 -1.571 0.000 1.943 242 E N -0.306 119.529 120.200 -0.608 0.000 2.433 242 E HA 0.483 4.833 4.350 -0.000 0.000 0.273 242 E C -1.318 175.118 176.600 -0.273 0.000 0.950 242 E CA -0.712 55.410 56.400 -0.463 0.000 0.796 242 E CB 2.391 31.667 29.700 -0.706 0.000 1.330 242 E HN -0.119 nan 8.360 nan 0.000 0.455 243 T N 1.436 115.890 114.554 -0.166 0.000 2.863 243 T HA 0.377 4.727 4.350 -0.000 0.000 0.285 243 T C 0.383 175.034 174.700 -0.081 0.000 1.009 243 T CA -0.528 61.508 62.100 -0.105 0.000 0.989 243 T CB 1.015 69.847 68.868 -0.060 0.000 1.004 243 T HN 0.418 nan 8.240 nan 0.000 0.455 244 M N 3.739 123.297 119.600 -0.070 0.000 2.367 244 M HA 0.172 4.651 4.480 -0.000 0.000 0.256 244 M C 1.350 177.627 176.300 -0.039 0.000 1.091 244 M CA -0.030 55.240 55.300 -0.050 0.000 1.049 244 M CB -0.801 31.767 32.600 -0.052 0.000 1.406 244 M HN 0.489 nan 8.290 nan 0.000 0.498 245 L N 0.381 121.580 121.223 -0.041 0.000 1.925 245 L HA -0.075 4.264 4.340 -0.000 0.000 0.232 245 L C 1.523 178.379 176.870 -0.023 0.000 1.089 245 L CA 1.856 56.676 54.840 -0.033 0.000 0.806 245 L CB -1.394 40.647 42.059 -0.031 0.000 0.899 245 L HN 0.297 nan 8.230 nan 0.000 0.435 250 E N 0.599 120.772 120.200 -0.045 0.000 2.283 250 E HA 0.471 4.821 4.350 -0.000 0.000 0.278 250 E C 0.343 176.940 176.600 -0.006 0.000 1.027 250 E CA -0.245 56.129 56.400 -0.044 0.000 0.843 250 E CB 2.153 31.785 29.700 -0.113 0.000 1.062 250 E HN 0.631 nan 8.360 nan 0.000 0.401 251 I N 1.287 121.883 120.570 0.042 0.000 2.235 251 I HA -0.082 4.088 4.170 -0.000 0.000 0.241 251 I C 1.044 177.216 176.117 0.091 0.000 1.085 251 I CA 1.170 62.531 61.300 0.102 0.000 1.378 251 I CB 0.139 38.276 38.000 0.228 0.000 1.076 251 I HN 0.501 nan 8.210 nan 0.000 0.415 252 E N 0.833 121.060 120.200 0.046 0.000 2.367 252 E HA 0.226 4.576 4.350 -0.000 0.000 0.292 252 E C -1.221 175.310 176.600 -0.116 0.000 0.900 252 E CA -0.467 55.913 56.400 -0.032 0.000 0.807 252 E CB 0.819 30.506 29.700 -0.022 0.000 1.337 252 E HN -0.073 nan 8.360 nan 0.000 0.394 253 M N 3.996 123.531 119.600 -0.109 0.000 2.105 253 M HA 0.362 4.842 4.480 -0.000 0.000 0.350 253 M C 0.238 176.472 176.300 -0.110 0.000 1.308 253 M CA -0.015 55.210 55.300 -0.124 0.000 1.108 253 M CB 0.491 33.004 32.600 -0.145 0.000 1.622 253 M HN 0.402 nan 8.290 nan 0.000 0.468 254 R N 0.846 121.276 120.500 -0.116 0.000 2.543 254 R HA 0.218 4.557 4.340 -0.000 0.000 0.268 254 R C -0.431 175.828 176.300 -0.068 0.000 1.067 254 R CA -0.801 55.238 56.100 -0.102 0.000 1.142 254 R CB 0.676 30.901 30.300 -0.126 0.000 1.110 254 R HN 0.522 nan 8.270 nan 0.000 0.549 255 D N 1.047 121.412 120.400 -0.057 0.000 2.533 255 D HA -0.020 4.620 4.640 -0.000 0.000 0.236 255 D C -1.612 174.665 176.300 -0.039 0.000 1.137 255 D CA -0.962 53.013 54.000 -0.042 0.000 0.867 255 D CB 0.952 41.730 40.800 -0.038 0.000 1.170 255 D HN 0.126 nan 8.370 nan 0.000 0.474 256 P HA -0.092 nan 4.420 nan 0.000 0.222 256 P C 0.915 178.181 177.300 -0.057 0.000 1.147 256 P CA 0.937 64.022 63.100 -0.025 0.000 0.790 256 P CB 0.236 31.932 31.700 -0.007 0.000 0.780 257 T N -0.625 113.895 114.554 -0.057 0.000 3.007 257 T HA -0.114 4.236 4.350 -0.000 0.000 0.270 257 T C 1.426 176.099 174.700 -0.047 0.000 1.107 257 T CA 1.031 63.093 62.100 -0.063 0.000 1.118 257 T CB -0.532 68.306 68.868 -0.049 0.000 0.889 257 T HN 0.377 nan 8.240 nan 0.000 0.506 258 E N 0.327 120.501 120.200 -0.043 0.000 2.208 258 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 258 E C 2.049 178.617 176.600 -0.054 0.000 0.988 258 E CA 0.579 56.957 56.400 -0.036 0.000 0.828 258 E CB 0.002 29.669 29.700 -0.056 0.000 0.763 258 E HN 0.314 nan 8.360 nan 0.000 0.478 259 V N 0.922 120.796 119.914 -0.068 0.000 2.326 259 V HA -0.017 4.103 4.120 -0.000 0.000 0.238 259 V C 1.042 177.092 176.094 -0.075 0.000 1.038 259 V CA 0.959 63.213 62.300 -0.076 0.000 1.032 259 V CB 0.167 31.954 31.823 -0.060 0.000 0.675 259 V HN 0.095 nan 8.190 nan 0.000 0.467 260 I N 1.088 121.579 120.570 -0.131 0.000 2.439 260 I HA 0.360 4.530 4.170 -0.000 0.000 0.283 260 I C -2.632 173.359 176.117 -0.209 0.000 1.023 260 I CA -1.989 59.179 61.300 -0.219 0.000 1.100 260 I CB 1.914 39.627 38.000 -0.477 0.000 1.238 260 I HN 0.131 nan 8.210 nan 0.000 0.445 261 P HA -0.102 nan 4.420 nan 0.000 0.268 261 P C 0.719 177.937 177.300 -0.137 0.000 1.189 261 P CA 0.187 63.228 63.100 -0.098 0.000 0.771 261 P CB 0.769 32.436 31.700 -0.055 0.000 0.822 262 E N 1.958 122.102 120.200 -0.093 0.000 2.058 262 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 262 E C 1.408 177.958 176.600 -0.084 0.000 0.997 262 E CA 1.676 58.023 56.400 -0.087 0.000 0.801 262 E CB -0.542 29.127 29.700 -0.052 0.000 0.746 262 E HN 0.590 nan 8.360 nan 0.000 0.450 263 D N 0.118 120.482 120.400 -0.060 0.000 2.133 263 D HA -0.243 4.396 4.640 -0.000 0.000 0.195 263 D C 1.850 178.121 176.300 -0.049 0.000 0.997 263 D CA 1.415 55.391 54.000 -0.040 0.000 0.840 263 D CB -0.423 40.363 40.800 -0.024 0.000 0.947 263 D HN 0.375 nan 8.370 nan 0.000 0.452 264 E N -0.201 119.943 120.200 -0.093 0.000 2.140 264 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 264 E C 2.247 178.656 176.600 -0.317 0.000 0.973 264 E CA -0.181 56.149 56.400 -0.117 0.000 0.829 264 E CB 0.009 29.644 29.700 -0.109 0.000 0.781 264 E HN 0.106 nan 8.360 nan 0.000 0.466 265 L N 2.200 123.166 121.223 -0.428 0.000 2.093 265 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 265 L C 2.266 179.005 176.870 -0.219 0.000 1.085 265 L CA 1.854 56.348 54.840 -0.576 0.000 0.755 265 L CB -0.395 41.414 42.059 -0.417 0.000 0.904 265 L HN 0.119 nan 8.230 nan 0.000 0.435 266 K N -1.401 118.937 120.400 -0.103 0.000 2.218 266 K HA -0.179 4.140 4.320 -0.000 0.000 0.205 266 K C 1.422 178.057 176.600 0.058 0.000 1.046 266 K CA 1.829 58.109 56.287 -0.012 0.000 0.933 266 K CB -1.065 31.429 32.500 -0.011 0.000 0.728 266 K HN 0.518 nan 8.250 nan 0.000 0.454 267 T N -3.017 111.601 114.554 0.106 0.000 3.107 267 T HA 0.050 4.400 4.350 -0.000 0.000 0.249 267 T C 0.045 174.951 174.700 0.344 0.000 1.096 267 T CA -0.686 61.531 62.100 0.195 0.000 1.012 267 T CB -0.162 68.823 68.868 0.195 0.000 0.977 267 T HN 0.185 nan 8.240 nan 0.000 0.527 268 W N 3.948 125.251 121.300 0.005 0.000 2.261 268 W HA 0.500 5.160 4.660 -0.000 0.000 0.323 268 W C -1.955 174.566 176.519 0.002 0.000 1.243 268 W CA -2.955 54.391 57.345 0.002 0.000 1.210 268 W CB -0.004 29.457 29.460 0.002 0.000 1.149 268 W HN 0.040 nan 8.180 nan 0.000 0.562 269 P HA 0.025 nan 4.420 nan 0.000 0.272 269 P C 0.749 178.106 177.300 0.094 0.000 1.240 269 P CA -0.174 62.977 63.100 0.086 0.000 0.791 269 P CB 1.124 32.834 31.700 0.017 0.000 0.978 270 K N 1.802 122.240 120.400 0.064 0.000 2.044 270 K HA -0.224 4.095 4.320 -0.000 0.000 0.210 270 K C 1.545 178.176 176.600 0.052 0.000 1.049 270 K CA 2.135 58.457 56.287 0.059 0.000 0.927 270 K CB -0.465 32.060 32.500 0.041 0.000 0.713 270 K HN 0.395 nan 8.250 nan 0.000 0.443 271 N N 0.493 119.210 118.700 0.028 0.000 2.133 271 N HA -0.164 4.576 4.740 -0.000 0.000 0.193 271 N C 0.448 175.963 175.510 0.009 0.000 1.012 271 N CA 0.955 54.009 53.050 0.007 0.000 0.871 271 N CB -0.253 38.223 38.487 -0.018 0.000 1.011 271 N HN 0.223 nan 8.380 nan 0.000 0.435 272 I N 0.766 121.360 120.570 0.040 0.000 2.472 272 I HA 0.133 4.303 4.170 -0.000 0.000 0.290 272 I C 0.079 176.263 176.117 0.112 0.000 1.016 272 I CA -0.151 61.193 61.300 0.073 0.000 1.348 272 I CB 1.312 39.407 38.000 0.158 0.000 1.417 272 I HN 0.098 nan 8.210 nan 0.000 0.521 273 E N 5.581 125.821 120.200 0.067 0.000 2.294 273 E HA 0.373 4.723 4.350 -0.000 0.000 0.272 273 E C -1.461 175.159 176.600 0.035 0.000 0.896 273 E CA -0.699 55.751 56.400 0.083 0.000 0.802 273 E CB 1.990 31.745 29.700 0.092 0.000 1.267 273 E HN 0.453 nan 8.360 nan 0.000 0.406 274 V N 1.620 121.609 119.914 0.125 0.000 2.465 274 V HA 0.598 4.718 4.120 -0.000 0.000 0.279 274 V C -0.800 175.486 176.094 0.319 0.000 1.045 274 V CA -0.547 61.827 62.300 0.124 0.000 0.938 274 V CB 0.389 32.253 31.823 0.069 0.000 0.986 274 V HN 0.516 nan 8.190 nan 0.000 0.467 275 W N 3.756 125.059 121.300 0.005 0.000 2.376 275 W HA 0.530 5.190 4.660 -0.000 0.000 0.312 275 W C 0.154 176.657 176.519 -0.027 0.000 1.060 275 W CA -1.084 56.255 57.345 -0.010 0.000 1.221 275 W CB 1.170 30.629 29.460 -0.001 0.000 1.281 275 W HN 0.774 nan 8.180 nan 0.000 0.456 276 N N 5.089 123.876 118.700 0.145 0.000 3.012 276 N HA 0.270 5.009 4.740 -0.000 0.000 0.270 276 N C -2.624 172.871 175.510 -0.025 0.000 1.469 276 N CA -1.896 51.176 53.050 0.038 0.000 0.928 276 N CB 0.822 39.304 38.487 -0.008 0.000 1.219 276 N HN -0.052 nan 8.380 nan 0.000 0.492 277 P HA 0.071 nan 4.420 nan 0.000 0.268 277 P C 0.098 177.317 177.300 -0.134 0.000 1.205 277 P CA -0.024 63.042 63.100 -0.057 0.000 0.771 277 P CB 1.546 33.251 31.700 0.009 0.000 0.858 278 A N 2.805 125.454 122.820 -0.285 0.000 1.984 278 A HA 0.185 4.504 4.320 -0.000 0.000 0.214 278 A C 0.504 177.749 177.584 -0.565 0.000 1.173 278 A CA 0.949 52.651 52.037 -0.557 0.000 0.673 278 A CB -0.377 18.049 19.000 -0.957 0.000 0.830 278 A HN 0.482 nan 8.150 nan 0.000 0.453 279 F N -0.735 119.219 119.950 0.006 0.000 2.579 279 F HA 0.634 5.160 4.527 -0.000 0.000 0.324 279 F C -0.624 175.186 175.800 0.017 0.000 1.058 279 F CA -1.821 56.186 58.000 0.012 0.000 0.944 279 F CB 1.087 40.088 39.000 0.002 0.000 1.245 279 F HN -0.131 nan 8.300 nan 0.000 0.477 280 D N 0.067 120.620 120.400 0.254 0.000 2.342 280 D HA 0.602 5.242 4.640 -0.000 0.000 0.243 280 D C -1.246 175.108 176.300 0.090 0.000 1.019 280 D CA -0.187 53.894 54.000 0.135 0.000 0.864 280 D CB 2.397 43.262 40.800 0.108 0.000 1.315 280 D HN 0.166 nan 8.370 nan 0.000 0.468 281 V N 2.472 122.418 119.914 0.053 0.000 2.311 281 V HA 0.314 4.434 4.120 -0.000 0.000 0.275 281 V C 0.080 176.174 176.094 0.000 0.000 1.022 281 V CA -0.491 61.815 62.300 0.010 0.000 0.830 281 V CB 1.301 33.123 31.823 -0.001 0.000 1.012 281 V HN 0.531 nan 8.190 nan 0.000 0.452 282 T N 8.404 122.949 114.554 -0.015 0.000 2.728 282 T HA 0.309 4.659 4.350 -0.000 0.000 0.296 282 T C -2.411 172.242 174.700 -0.077 0.000 0.940 282 T CA -1.032 61.063 62.100 -0.008 0.000 1.013 282 T CB 1.202 70.075 68.868 0.009 0.000 0.912 282 T HN 0.384 nan 8.240 nan 0.000 0.484 283 P HA 0.062 nan 4.420 nan 0.000 0.267 283 P C -1.615 175.546 177.300 -0.232 0.000 1.200 283 P CA -1.245 61.702 63.100 -0.256 0.000 0.772 283 P CB 0.263 31.661 31.700 -0.503 0.000 0.855 284 P HA -0.159 nan 4.420 nan 0.000 0.226 284 P C 0.846 178.078 177.300 -0.113 0.000 1.153 284 P CA 1.300 64.328 63.100 -0.121 0.000 0.777 284 P CB 0.038 31.697 31.700 -0.068 0.000 0.794 285 E N -0.663 119.419 120.200 -0.197 0.000 2.274 285 E HA -0.158 4.191 4.350 -0.000 0.000 0.194 285 E C 0.864 177.473 176.600 0.015 0.000 0.996 285 E CA 1.034 57.354 56.400 -0.133 0.000 0.840 285 E CB -1.008 28.572 29.700 -0.200 0.000 0.772 285 E HN 0.364 nan 8.360 nan 0.000 0.491 286 Y N 0.840 121.108 120.300 -0.053 0.000 2.495 286 Y HA 0.295 4.845 4.550 -0.000 0.000 0.293 286 Y C 0.372 176.206 175.900 -0.110 0.000 1.186 286 Y CA -0.967 57.093 58.100 -0.067 0.000 1.266 286 Y CB 0.230 38.660 38.460 -0.050 0.000 1.101 286 Y HN -0.243 nan 8.280 nan 0.000 0.517 287 V N 0.639 120.545 119.914 -0.012 0.000 2.443 287 V HA 0.200 4.319 4.120 -0.000 0.000 0.293 287 V C 0.349 176.306 176.094 -0.228 0.000 1.021 287 V CA -0.972 61.252 62.300 -0.128 0.000 0.848 287 V CB 2.015 33.764 31.823 -0.123 0.000 0.998 287 V HN 0.140 nan 8.190 nan 0.000 0.424 288 D N 2.519 122.667 120.400 -0.421 0.000 2.123 288 D HA -0.003 4.637 4.640 -0.000 0.000 0.200 288 D C 0.578 176.593 176.300 -0.475 0.000 0.976 288 D CA 1.703 55.323 54.000 -0.633 0.000 0.831 288 D CB 0.798 40.685 40.800 -1.521 0.000 0.974 288 D HN 0.541 nan 8.370 nan 0.000 0.469 289 V N -1.982 117.691 119.914 -0.402 0.000 3.120 289 V HA 0.488 4.607 4.120 -0.000 0.000 0.303 289 V C -0.972 175.049 176.094 -0.121 0.000 1.238 289 V CA -1.144 61.044 62.300 -0.186 0.000 1.008 289 V CB 2.436 34.250 31.823 -0.014 0.000 1.064 289 V HN -0.144 nan 8.190 nan 0.000 0.434 290 I N 2.925 123.453 120.570 -0.069 0.000 2.441 290 I HA 0.535 4.704 4.170 -0.000 0.000 0.295 290 I C -0.615 175.506 176.117 0.006 0.000 0.994 290 I CA -0.702 60.584 61.300 -0.023 0.000 1.144 290 I CB 1.999 40.015 38.000 0.026 0.000 1.314 290 I HN 0.540 nan 8.210 nan 0.000 0.445 291 I N 5.358 125.940 120.570 0.020 0.000 2.312 291 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 291 I C 0.453 176.576 176.117 0.009 0.000 1.008 291 I CA -0.194 61.116 61.300 0.018 0.000 1.226 291 I CB 1.242 39.283 38.000 0.068 0.000 1.371 291 I HN 0.611 nan 8.210 nan 0.000 0.468 292 T N 0.515 115.029 114.554 -0.066 0.000 2.927 292 T HA 0.353 4.702 4.350 -0.000 0.000 0.286 292 T C 0.697 175.356 174.700 -0.068 0.000 1.040 292 T CA -0.742 61.315 62.100 -0.073 0.000 1.010 292 T CB 1.651 70.436 68.868 -0.140 0.000 1.177 292 T HN 0.514 nan 8.240 nan 0.000 0.546 293 E N -0.115 120.075 120.200 -0.017 0.000 2.463 293 E HA 0.026 4.376 4.350 -0.000 0.000 0.201 293 E C 1.591 178.273 176.600 0.136 0.000 1.045 293 E CA 0.729 57.191 56.400 0.104 0.000 0.872 293 E CB -0.268 29.460 29.700 0.045 0.000 0.797 293 E HN 0.573 nan 8.360 nan 0.000 0.538 294 R N -0.203 120.222 120.500 -0.125 0.000 2.437 294 R HA 0.394 4.734 4.340 -0.000 0.000 0.257 294 R C 0.300 176.222 176.300 -0.630 0.000 0.927 294 R CA 0.332 56.318 56.100 -0.191 0.000 1.078 294 R CB 1.178 31.394 30.300 -0.139 0.000 1.161 294 R HN 0.170 nan 8.270 nan 0.000 0.529 295 G N 1.350 109.430 108.800 -1.200 0.000 2.353 295 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.424 295 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.424 295 G C -1.391 173.124 174.900 -0.642 0.000 1.320 295 G CA -0.804 43.445 45.100 -1.419 0.000 0.995 295 G HN 0.067 nan 8.290 nan 0.000 0.580 296 I N -0.034 120.307 120.570 -0.380 0.000 2.428 296 I HA 0.837 5.007 4.170 -0.000 0.000 0.289 296 I C 0.319 176.372 176.117 -0.106 0.000 1.019 296 I CA -0.743 60.473 61.300 -0.140 0.000 1.351 296 I CB 0.512 38.515 38.000 0.004 0.000 1.412 296 I HN 1.061 nan 8.210 nan 0.000 0.513 297 I N 4.528 125.051 120.570 -0.078 0.000 2.894 297 I HA 0.721 4.891 4.170 -0.000 0.000 0.302 297 I C -2.963 173.075 176.117 -0.132 0.000 1.188 297 I CA -2.163 59.084 61.300 -0.088 0.000 1.014 297 I CB 2.547 40.504 38.000 -0.073 0.000 1.242 297 I HN 0.342 nan 8.210 nan 0.000 0.430 298 P HA 0.322 nan 4.420 nan 0.000 0.278 298 P C -2.418 174.610 177.300 -0.454 0.000 1.238 298 P CA -1.466 61.357 63.100 -0.461 0.000 0.794 298 P CB 0.696 31.870 31.700 -0.876 0.000 0.955 299 P HA -0.194 nan 4.420 nan 0.000 0.216 299 P C 1.321 178.539 177.300 -0.136 0.000 1.157 299 P CA 1.795 64.772 63.100 -0.206 0.000 0.880 299 P CB -0.785 30.821 31.700 -0.157 0.000 0.791 300 Y N -1.759 118.535 120.300 -0.010 0.000 2.680 300 Y HA 0.302 4.852 4.550 -0.000 0.000 0.303 300 Y C 1.663 177.584 175.900 0.035 0.000 1.166 300 Y CA -0.051 58.050 58.100 0.002 0.000 1.344 300 Y CB -1.709 36.747 38.460 -0.007 0.000 1.002 300 Y HN -0.130 nan 8.280 nan 0.000 0.537 301 A N 0.178 123.012 122.820 0.024 0.000 2.348 301 A HA 0.584 4.904 4.320 -0.000 0.000 0.224 301 A C 2.190 179.863 177.584 0.147 0.000 1.227 301 A CA 0.381 52.478 52.037 0.100 0.000 0.885 301 A CB -0.699 18.291 19.000 -0.016 0.000 0.933 301 A HN 0.511 nan 8.150 nan 0.000 0.506 302 A N 0.442 123.385 122.820 0.204 0.000 1.948 302 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 302 A C 1.948 179.717 177.584 0.309 0.000 1.177 302 A CA 1.649 53.928 52.037 0.405 0.000 0.636 302 A CB -0.410 18.714 19.000 0.207 0.000 0.815 302 A HN 0.439 nan 8.150 nan 0.000 0.449 303 I N 0.372 121.061 120.570 0.199 0.000 2.394 303 I HA -0.167 4.003 4.170 -0.000 0.000 0.251 303 I C 1.315 177.541 176.117 0.182 0.000 1.136 303 I CA 1.660 63.074 61.300 0.189 0.000 1.425 303 I CB -0.920 37.186 38.000 0.177 0.000 1.079 303 I HN 0.350 nan 8.210 nan 0.000 0.425 304 D N 0.357 120.838 120.400 0.136 0.000 2.149 304 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 304 D C 2.321 178.640 176.300 0.032 0.000 0.972 304 D CA 0.974 55.025 54.000 0.085 0.000 0.835 304 D CB 0.196 41.035 40.800 0.065 0.000 0.966 304 D HN 0.363 nan 8.370 nan 0.000 0.476 305 I N 0.849 121.415 120.570 -0.006 0.000 2.252 305 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 305 I C 2.437 178.509 176.117 -0.074 0.000 1.102 305 I CA 0.637 61.844 61.300 -0.156 0.000 1.385 305 I CB -0.054 37.685 38.000 -0.435 0.000 1.064 305 I HN -0.042 nan 8.210 nan 0.000 0.414 306 L N 0.031 121.331 121.223 0.128 0.000 2.083 306 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 306 L C 2.817 179.857 176.870 0.284 0.000 1.083 306 L CA 1.114 56.136 54.840 0.304 0.000 0.752 306 L CB -0.499 41.709 42.059 0.248 0.000 0.899 306 L HN 0.207 nan 8.230 nan 0.000 0.433 307 R N 0.112 120.737 120.500 0.208 0.000 2.055 307 R HA -0.094 4.246 4.340 -0.000 0.000 0.228 307 R C 2.081 178.390 176.300 0.015 0.000 1.143 307 R CA 1.297 57.483 56.100 0.144 0.000 0.945 307 R CB -0.523 29.854 30.300 0.128 0.000 0.841 307 R HN 0.448 nan 8.270 nan 0.000 0.429 308 E N 0.338 120.527 120.200 -0.017 0.000 2.107 308 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 308 E C 1.940 178.460 176.600 -0.133 0.000 0.982 308 E CA 0.637 57.002 56.400 -0.058 0.000 0.809 308 E CB 0.188 29.860 29.700 -0.046 0.000 0.756 308 E HN 0.248 nan 8.360 nan 0.000 0.459 309 E N -0.196 119.847 120.200 -0.261 0.000 2.060 309 E HA -0.036 4.313 4.350 -0.000 0.000 0.189 309 E C 1.236 177.536 176.600 -0.499 0.000 0.974 309 E CA 0.813 56.923 56.400 -0.484 0.000 0.808 309 E CB 0.148 29.285 29.700 -0.938 0.000 0.768 309 E HN 0.234 nan 8.360 nan 0.000 0.453 310 F N -0.527 119.463 119.950 0.067 0.000 2.653 310 F HA 0.342 4.869 4.527 -0.000 0.000 0.304 310 F C 1.483 177.178 175.800 -0.174 0.000 1.092 310 F CA 0.279 58.306 58.000 0.044 0.000 1.279 310 F CB 0.392 39.481 39.000 0.148 0.000 1.044 310 F HN 0.045 nan 8.300 nan 0.000 0.564 311 G N 0.096 108.714 108.800 -0.303 0.000 2.180 311 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.263 311 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.263 311 G C 0.323 175.094 174.900 -0.217 0.000 0.989 311 G CA 0.241 44.846 45.100 -0.824 0.000 0.692 311 G HN 0.468 nan 8.290 nan 0.000 0.526 312 W N 0.834 122.083 121.300 -0.085 0.000 2.158 312 W HA 0.529 5.189 4.660 -0.000 0.000 0.339 312 W C 0.177 176.724 176.519 0.047 0.000 1.294 312 W CA 0.609 57.961 57.345 0.011 0.000 1.231 312 W CB 0.643 30.145 29.460 0.070 0.000 1.143 312 W HN 0.875 nan 8.180 nan 0.000 0.571 313 A N 6.770 128.997 122.820 -0.988 0.000 2.513 313 A HA 0.247 4.567 4.320 -0.000 0.000 0.296 313 A C -0.130 176.530 177.584 -1.539 0.000 1.052 313 A CA -0.716 50.724 52.037 -0.994 0.000 0.714 313 A CB 1.319 20.101 19.000 -0.363 0.000 1.279 313 A HN 0.874 nan 8.150 nan 0.000 0.397 314 L N 1.099 121.473 121.223 -1.415 0.000 2.127 314 L HA -0.061 4.278 4.340 -0.000 0.000 0.211 314 L C 1.342 177.916 176.870 -0.493 0.000 1.089 314 L CA 1.909 56.262 54.840 -0.813 0.000 0.757 314 L CB -0.376 41.491 42.059 -0.320 0.000 0.899 314 L HN 0.781 nan 8.230 nan 0.000 0.434 315 K N -0.729 119.343 120.400 -0.547 0.000 2.487 315 K HA 0.030 4.349 4.320 -0.000 0.000 0.192 315 K C -0.236 176.123 176.600 -0.402 0.000 1.027 315 K CA 0.086 56.101 56.287 -0.452 0.000 1.054 315 K CB 0.015 32.212 32.500 -0.504 0.000 0.824 315 K HN 0.237 nan 8.250 nan 0.000 0.510 316 Y N 0.343 120.461 120.300 -0.303 0.000 2.568 316 Y HA 0.198 4.748 4.550 -0.000 0.000 0.327 316 Y C 1.144 176.892 175.900 -0.254 0.000 1.163 316 Y CA -1.664 56.289 58.100 -0.245 0.000 1.219 316 Y CB 0.668 38.983 38.460 -0.242 0.000 1.308 316 Y HN -0.151 nan 8.280 nan 0.000 0.503 317 T N -1.763 112.785 114.554 -0.010 0.000 2.944 317 T HA 0.375 4.725 4.350 -0.000 0.000 0.284 317 T C -0.260 174.296 174.700 -0.240 0.000 1.010 317 T CA -1.123 60.902 62.100 -0.125 0.000 1.025 317 T CB 1.007 69.807 68.868 -0.113 0.000 1.079 317 T HN 0.354 nan 8.240 nan 0.000 0.516 318 E N 2.370 122.308 120.200 -0.436 0.000 2.442 318 E HA 0.083 4.433 4.350 -0.000 0.000 0.262 318 E C -1.337 174.841 176.600 -0.703 0.000 1.004 318 E CA -1.895 54.018 56.400 -0.811 0.000 0.928 318 E CB 0.511 29.186 29.700 -1.708 0.000 0.937 318 E HN 0.506 nan 8.360 nan 0.000 0.446 319 P HA -0.143 nan 4.420 nan 0.000 0.226 319 P C 0.632 177.933 177.300 0.000 0.000 1.146 319 P CA 1.243 64.290 63.100 -0.089 0.000 0.773 319 P CB -0.122 31.662 31.700 0.140 0.000 0.772 320 W N -0.554 120.700 121.300 -0.077 0.000 3.132 320 W HA 0.467 5.127 4.660 -0.000 0.000 0.364 320 W C 0.146 176.567 176.519 -0.162 0.000 1.129 320 W CA -0.776 56.447 57.345 -0.204 0.000 1.815 320 W CB -0.764 28.546 29.460 -0.251 0.000 1.099 320 W HN -0.201 nan 8.180 nan 0.000 0.605 321 E N 1.835 121.867 120.200 -0.280 0.000 2.312 321 E HA 0.125 4.475 4.350 -0.000 0.000 0.259 321 E C 0.151 176.725 176.600 -0.044 0.000 1.122 321 E CA -0.340 55.977 56.400 -0.138 0.000 0.922 321 E CB 0.441 30.010 29.700 -0.219 0.000 1.109 321 E HN -0.079 nan 8.360 nan 0.000 0.442 322 D N 0.000 120.394 120.400 -0.010 0.000 6.856 322 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 322 D CA 0.000 54.008 54.000 0.014 0.000 0.868 322 D CB 0.000 40.814 40.800 0.023 0.000 0.688 322 D HN 0.000 nan 8.370 nan 0.000 0.683