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 3eca_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPNITILATG GTIAGGGDSA TKSNYTVGKV GVENLVNAVP QLKDIANVKG DATA SEQUENCE EQVVNIGSQD MNDNVWLTLA KKINTDcDKT DGFVITHGTD TMEETAYFLD DATA SEQUENCE LTVKcDKPVV MVGAMRPSTS MSADGPFNLY NAVVTAADKA SANRGVLVVM DATA SEQUENCE NDTVLDGRDV TKTNTTDVAT FKSVNYGPLG YIHNGKIDYQ RTPARKHTSD DATA SEQUENCE TPFDVSKLNE LPKVGIVYNY ANASDLPAKA LVDAGYDGIV SAGVGNGNLY DATA SEQUENCE KSVFDTLATA AKTGTAVVRS SRVPTGATTQ DAEVDDAKYG FVASGTLNPQ DATA SEQUENCE KARVLLQLAL TQTKDPQQIQ QIFNQY 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.852 176.870 -0.030 0.000 1.165 1 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 1 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 2 P HA 0.110 nan 4.420 nan 0.000 0.268 2 P C -1.156 176.108 177.300 -0.059 0.000 1.208 2 P CA -0.191 62.881 63.100 -0.047 0.000 0.777 2 P CB 0.298 31.968 31.700 -0.050 0.000 0.875 3 N N 1.439 120.094 118.700 -0.074 0.000 2.420 3 N HA 0.252 4.992 4.740 0.001 0.000 0.249 3 N C -0.502 174.926 175.510 -0.137 0.000 1.033 3 N CA -0.120 52.873 53.050 -0.095 0.000 0.944 3 N CB 0.062 38.489 38.487 -0.100 0.000 1.113 3 N HN 0.238 nan 8.380 nan 0.000 0.502 4 I N 1.646 122.141 120.570 -0.126 0.000 2.433 4 I HA 0.310 4.481 4.170 0.001 0.000 0.292 4 I C 0.220 176.241 176.117 -0.160 0.000 1.001 4 I CA -0.473 60.734 61.300 -0.154 0.000 1.119 4 I CB 1.592 39.532 38.000 -0.101 0.000 1.289 4 I HN 0.293 nan 8.210 nan 0.000 0.438 5 T N 6.906 121.316 114.554 -0.240 0.000 2.795 5 T HA 0.590 4.940 4.350 0.001 0.000 0.282 5 T C 0.255 174.939 174.700 -0.025 0.000 0.980 5 T CA -0.315 61.693 62.100 -0.155 0.000 1.012 5 T CB 1.253 69.960 68.868 -0.269 0.000 0.936 5 T HN 0.250 nan 8.240 nan 0.000 0.457 6 I N 3.815 124.397 120.570 0.019 0.000 2.315 6 I HA 0.263 4.434 4.170 0.001 0.000 0.291 6 I C -0.779 175.393 176.117 0.092 0.000 1.006 6 I CA -0.852 60.484 61.300 0.059 0.000 1.265 6 I CB 1.184 39.206 38.000 0.036 0.000 1.387 6 I HN 0.220 nan 8.210 nan 0.000 0.475 7 L N 6.808 128.108 121.223 0.129 0.000 2.262 7 L HA 0.502 4.843 4.340 0.001 0.000 0.288 7 L C 0.343 177.270 176.870 0.093 0.000 1.035 7 L CA -0.219 54.696 54.840 0.125 0.000 0.820 7 L CB 0.972 43.127 42.059 0.159 0.000 1.204 7 L HN 0.620 nan 8.230 nan 0.000 0.424 8 A N 2.263 125.125 122.820 0.071 0.000 2.306 8 A HA 0.652 4.973 4.320 0.001 0.000 0.314 8 A C 0.756 178.366 177.584 0.043 0.000 1.164 8 A CA 0.293 52.364 52.037 0.056 0.000 0.822 8 A CB 0.600 19.627 19.000 0.045 0.000 1.130 8 A HN 0.821 nan 8.150 nan 0.000 0.496 9 T N -1.553 113.016 114.554 0.025 0.000 3.041 9 T HA 0.543 4.894 4.350 0.001 0.000 0.276 9 T C 0.874 175.543 174.700 -0.050 0.000 0.948 9 T CA 1.102 63.191 62.100 -0.018 0.000 0.885 9 T CB -0.192 68.646 68.868 -0.051 0.000 1.175 9 T HN 2.515 nan 8.240 nan 0.000 0.529 10 G N 0.271 109.058 108.800 -0.021 0.000 2.250 10 G HA2 0.445 4.405 3.960 0.001 0.000 0.196 10 G HA3 0.445 4.405 3.960 0.001 0.000 0.196 10 G C 0.235 175.138 174.900 0.005 0.000 1.308 10 G CA 0.107 45.197 45.100 -0.017 0.000 1.207 10 G HN 1.912 nan 8.290 nan 0.000 0.505 11 G N -2.694 106.115 108.800 0.014 0.000 2.796 11 G HA2 0.228 4.189 3.960 0.001 0.000 0.571 11 G HA3 0.228 4.189 3.960 0.001 0.000 0.571 11 G C 0.887 175.851 174.900 0.107 0.000 1.370 11 G CA 0.714 45.855 45.100 0.067 0.000 0.856 11 G HN 1.910 nan 8.290 nan 0.000 0.538 12 T N 0.212 114.853 114.554 0.145 0.000 2.897 12 T HA -0.103 4.248 4.350 0.001 0.000 0.271 12 T C 2.408 177.126 174.700 0.029 0.000 1.084 12 T CA 1.594 63.765 62.100 0.117 0.000 1.123 12 T CB -0.157 68.753 68.868 0.070 0.000 0.865 12 T HN 0.599 nan 8.240 nan 0.000 0.496 13 I N 0.556 121.158 120.570 0.052 0.000 2.493 13 I HA -0.064 4.106 4.170 0.001 0.000 0.254 13 I C 1.792 177.932 176.117 0.038 0.000 1.160 13 I CA 0.864 62.189 61.300 0.041 0.000 1.445 13 I CB -0.080 37.953 38.000 0.056 0.000 1.086 13 I HN 0.177 nan 8.210 nan 0.000 0.433 14 A N 0.199 123.048 122.820 0.048 0.000 2.574 14 A HA 0.540 4.860 4.320 0.001 0.000 0.283 14 A C 0.669 178.289 177.584 0.060 0.000 1.270 14 A CA 0.045 52.109 52.037 0.046 0.000 0.945 14 A CB -0.490 18.535 19.000 0.042 0.000 1.127 14 A HN 0.373 nan 8.150 nan 0.000 0.522 15 G N -0.897 107.943 108.800 0.068 0.000 2.400 15 G HA2 0.568 4.528 3.960 0.001 0.000 0.333 15 G HA3 0.568 4.528 3.960 0.001 0.000 0.333 15 G C -0.133 174.816 174.900 0.081 0.000 1.143 15 G CA -0.121 45.053 45.100 0.123 0.000 0.914 15 G HN 0.767 nan 8.290 nan 0.000 0.480 16 G N -1.025 107.855 108.800 0.134 0.000 2.696 16 G HA2 0.776 4.736 3.960 0.001 0.000 0.295 16 G HA3 0.776 4.736 3.960 0.001 0.000 0.295 16 G C -0.425 174.564 174.900 0.148 0.000 1.398 16 G CA 0.084 45.241 45.100 0.096 0.000 0.920 16 G HN 1.081 nan 8.290 nan 0.000 0.492 17 G N -0.985 107.886 108.800 0.118 0.000 3.022 17 G HA2 0.518 4.479 3.960 0.001 0.000 0.284 17 G HA3 0.518 4.479 3.960 0.001 0.000 0.284 17 G C -0.337 174.603 174.900 0.067 0.000 1.375 17 G CA -0.386 44.787 45.100 0.121 0.000 0.902 17 G HN 0.350 nan 8.290 nan 0.000 0.538 18 D N -0.295 120.139 120.400 0.056 0.000 2.349 18 D HA 0.204 4.844 4.640 0.001 0.000 0.224 18 D C 0.426 176.745 176.300 0.031 0.000 1.029 18 D CA 0.911 54.932 54.000 0.036 0.000 0.879 18 D CB 0.611 41.428 40.800 0.029 0.000 0.906 18 D HN 0.101 nan 8.370 nan 0.000 0.528 19 S N -1.613 114.109 115.700 0.036 0.000 2.588 19 S HA 0.513 4.983 4.470 0.001 0.000 0.269 19 S C 0.463 175.073 174.600 0.018 0.000 1.157 19 S CA -0.390 57.824 58.200 0.025 0.000 0.824 19 S CB 2.074 65.289 63.200 0.024 0.000 1.126 19 S HN -0.006 nan 8.310 nan 0.000 0.464 20 A N 0.674 123.500 122.820 0.009 0.000 1.975 20 A HA 0.121 4.441 4.320 0.001 0.000 0.215 20 A C 1.753 179.338 177.584 0.000 0.000 1.170 20 A CA 1.598 53.635 52.037 0.000 0.000 0.656 20 A CB -0.649 18.350 19.000 -0.001 0.000 0.821 20 A HN 0.654 nan 8.150 nan 0.000 0.449 21 T N -0.839 113.719 114.554 0.007 0.000 2.983 21 T HA 0.115 4.465 4.350 0.001 0.000 0.250 21 T C 1.003 175.713 174.700 0.017 0.000 1.037 21 T CA 0.382 62.487 62.100 0.009 0.000 1.142 21 T CB -0.009 68.864 68.868 0.009 0.000 0.876 21 T HN 0.354 nan 8.240 nan 0.000 0.455 22 K N 2.218 122.633 120.400 0.024 0.000 2.249 22 K HA 0.158 4.478 4.320 0.001 0.000 0.280 22 K C 1.186 177.821 176.600 0.058 0.000 1.033 22 K CA -0.056 56.254 56.287 0.037 0.000 0.946 22 K CB 0.872 33.393 32.500 0.036 0.000 1.005 22 K HN 0.200 nan 8.250 nan 0.000 0.469 23 S N 2.141 117.885 115.700 0.074 0.000 2.496 23 S HA -0.049 4.421 4.470 0.001 0.000 0.224 23 S C 0.231 174.968 174.600 0.229 0.000 0.996 23 S CA 0.026 58.300 58.200 0.124 0.000 0.927 23 S CB -0.250 63.008 63.200 0.097 0.000 0.774 23 S HN 0.604 nan 8.310 nan 0.000 0.524 24 N N 2.083 120.873 118.700 0.149 0.000 2.479 24 N HA 0.479 5.219 4.740 0.001 0.000 0.257 24 N C -0.528 175.124 175.510 0.237 0.000 1.232 24 N CA 0.031 53.151 53.050 0.117 0.000 0.920 24 N CB 0.167 38.679 38.487 0.042 0.000 1.105 24 N HN 0.654 nan 8.380 nan 0.000 0.444 25 Y N -3.020 117.283 120.300 0.005 0.000 2.774 25 Y HA 0.535 5.085 4.550 0.001 0.000 0.346 25 Y C -1.682 174.221 175.900 0.005 0.000 1.222 25 Y CA -1.211 56.893 58.100 0.007 0.000 1.088 25 Y CB 0.579 39.046 38.460 0.011 0.000 1.354 25 Y HN 0.336 nan 8.280 nan 0.000 0.455 26 T N 2.207 116.794 114.554 0.056 0.000 2.848 26 T HA 0.551 4.902 4.350 0.001 0.000 0.285 26 T C -1.132 173.673 174.700 0.174 0.000 0.995 26 T CA -0.687 61.413 62.100 -0.000 0.000 0.970 26 T CB 1.754 70.626 68.868 0.005 0.000 0.976 26 T HN 0.778 nan 8.240 nan 0.000 0.441 27 V N 2.619 122.597 119.914 0.108 0.000 2.785 27 V HA 0.632 4.752 4.120 0.001 0.000 0.300 27 V C 1.080 177.218 176.094 0.074 0.000 1.062 27 V CA 0.745 63.137 62.300 0.153 0.000 1.029 27 V CB 1.027 32.921 31.823 0.118 0.000 1.024 27 V HN 1.249 nan 8.190 nan 0.000 0.477 28 G N 4.215 113.056 108.800 0.069 0.000 2.371 28 G HA2 -0.277 3.683 3.960 0.001 0.000 0.299 28 G HA3 -0.277 3.683 3.960 0.001 0.000 0.299 28 G C 0.602 175.521 174.900 0.032 0.000 1.014 28 G CA 1.051 46.171 45.100 0.035 0.000 1.097 28 G HN 0.839 nan 8.290 nan 0.000 0.512 29 K N -1.408 119.019 120.400 0.045 0.000 2.240 29 K HA 0.283 4.603 4.320 0.001 0.000 0.202 29 K C 1.344 177.963 176.600 0.032 0.000 1.053 29 K CA 0.539 56.849 56.287 0.039 0.000 0.973 29 K CB 0.348 32.881 32.500 0.055 0.000 0.924 29 K HN 0.285 nan 8.250 nan 0.000 0.477 30 V N 1.302 121.237 119.914 0.035 0.000 2.785 30 V HA 0.289 4.410 4.120 0.001 0.000 0.300 30 V C 0.669 176.779 176.094 0.026 0.000 1.062 30 V CA -0.718 61.599 62.300 0.029 0.000 1.029 30 V CB 1.342 33.184 31.823 0.031 0.000 1.024 30 V HN 0.345 nan 8.190 nan 0.000 0.477 31 G N 0.739 109.553 108.800 0.023 0.000 2.451 31 G HA2 0.396 4.356 3.960 0.001 0.000 0.303 31 G HA3 0.396 4.356 3.960 0.001 0.000 0.303 31 G C 0.877 175.792 174.900 0.025 0.000 1.166 31 G CA -0.039 45.074 45.100 0.022 0.000 0.884 31 G HN 0.638 nan 8.290 nan 0.000 0.514 32 V N 0.766 120.696 119.914 0.026 0.000 2.392 32 V HA -0.164 3.956 4.120 0.001 0.000 0.249 32 V C 2.758 178.868 176.094 0.027 0.000 1.059 32 V CA 2.809 65.126 62.300 0.029 0.000 1.051 32 V CB -0.395 31.447 31.823 0.032 0.000 0.658 32 V HN 0.871 nan 8.190 nan 0.000 0.455 33 E N 0.268 120.482 120.200 0.023 0.000 2.110 33 E HA -0.289 4.061 4.350 0.001 0.000 0.193 33 E C 1.747 178.361 176.600 0.022 0.000 0.988 33 E CA 2.148 58.561 56.400 0.021 0.000 0.804 33 E CB -1.079 28.632 29.700 0.017 0.000 0.745 33 E HN 0.818 nan 8.360 nan 0.000 0.458 34 N N 1.071 119.785 118.700 0.023 0.000 2.142 34 N HA -0.037 4.703 4.740 0.001 0.000 0.186 34 N C 2.173 177.699 175.510 0.027 0.000 1.023 34 N CA 1.142 54.206 53.050 0.023 0.000 0.852 34 N CB -0.170 38.330 38.487 0.022 0.000 0.998 34 N HN 0.076 nan 8.380 nan 0.000 0.424 35 L N 0.313 121.554 121.223 0.031 0.000 2.017 35 L HA -0.127 4.214 4.340 0.001 0.000 0.208 35 L C 2.127 179.022 176.870 0.041 0.000 1.073 35 L CA 0.888 55.750 54.840 0.037 0.000 0.745 35 L CB -0.588 41.495 42.059 0.039 0.000 0.894 35 L HN 0.083 nan 8.230 nan 0.000 0.432 36 V N 0.033 119.969 119.914 0.037 0.000 2.343 36 V HA -0.246 3.874 4.120 0.001 0.000 0.247 36 V C 2.227 178.344 176.094 0.039 0.000 1.051 36 V CA 1.751 64.075 62.300 0.039 0.000 1.036 36 V CB -0.739 31.101 31.823 0.030 0.000 0.654 36 V HN 0.467 nan 8.190 nan 0.000 0.451 37 N N 0.785 119.503 118.700 0.031 0.000 2.149 37 N HA -0.132 4.608 4.740 0.001 0.000 0.188 37 N C 1.851 177.379 175.510 0.029 0.000 1.019 37 N CA 1.646 54.712 53.050 0.026 0.000 0.857 37 N CB -0.528 37.971 38.487 0.020 0.000 0.997 37 N HN 0.507 nan 8.380 nan 0.000 0.426 38 A N 0.211 123.050 122.820 0.032 0.000 2.019 38 A HA -0.022 4.299 4.320 0.001 0.000 0.219 38 A C 0.852 178.460 177.584 0.040 0.000 1.164 38 A CA 0.844 52.900 52.037 0.031 0.000 0.644 38 A CB 0.059 19.080 19.000 0.034 0.000 0.805 38 A HN 0.074 nan 8.150 nan 0.000 0.449 39 V N 0.532 120.480 119.914 0.057 0.000 2.260 39 V HA 0.192 4.312 4.120 0.001 0.000 0.263 39 V C -1.970 174.173 176.094 0.081 0.000 1.036 39 V CA -0.974 61.372 62.300 0.078 0.000 0.874 39 V CB 0.921 32.823 31.823 0.133 0.000 1.116 39 V HN 0.204 nan 8.190 nan 0.000 0.454 40 P HA -0.168 nan 4.420 nan 0.000 0.218 40 P C 1.309 178.653 177.300 0.074 0.000 1.146 40 P CA 1.107 64.237 63.100 0.050 0.000 0.813 40 P CB 0.381 32.098 31.700 0.028 0.000 0.778 41 Q N -0.980 118.877 119.800 0.096 0.000 2.291 41 Q HA -0.109 4.232 4.340 0.001 0.000 0.206 41 Q C 1.974 178.131 176.000 0.261 0.000 0.976 41 Q CA 0.800 56.695 55.803 0.154 0.000 0.875 41 Q CB -1.074 27.716 28.738 0.086 0.000 0.927 41 Q HN 0.150 nan 8.270 nan 0.000 0.450 42 L N 0.860 122.221 121.223 0.230 0.000 2.043 42 L HA -0.235 4.106 4.340 0.001 0.000 0.212 42 L C 1.673 178.585 176.870 0.070 0.000 1.075 42 L CA 1.864 56.784 54.840 0.134 0.000 0.752 42 L CB -0.521 41.596 42.059 0.096 0.000 0.891 42 L HN 0.155 nan 8.230 nan 0.000 0.432 43 K N -0.663 119.776 120.400 0.066 0.000 2.281 43 K HA -0.161 4.159 4.320 0.001 0.000 0.203 43 K C 1.264 177.886 176.600 0.037 0.000 1.046 43 K CA 1.234 57.544 56.287 0.038 0.000 0.938 43 K CB -0.192 32.328 32.500 0.034 0.000 0.737 43 K HN 0.418 nan 8.250 nan 0.000 0.458 44 D N 0.347 120.783 120.400 0.062 0.000 2.349 44 D HA 0.005 4.645 4.640 0.001 0.000 0.215 44 D C 1.583 177.906 176.300 0.039 0.000 1.016 44 D CA 0.798 54.831 54.000 0.054 0.000 0.870 44 D CB 0.356 41.201 40.800 0.075 0.000 0.917 44 D HN 0.422 nan 8.370 nan 0.000 0.524 45 I N -3.733 116.849 120.570 0.021 0.000 4.433 45 I HA 0.434 4.605 4.170 0.001 0.000 0.322 45 I C 0.653 176.744 176.117 -0.044 0.000 1.284 45 I CA -0.363 60.922 61.300 -0.025 0.000 1.269 45 I CB 0.705 38.651 38.000 -0.091 0.000 1.219 45 I HN -0.205 nan 8.210 nan 0.000 0.436 46 A N 1.399 124.196 122.820 -0.039 0.000 2.583 46 A HA 0.508 4.828 4.320 0.001 0.000 0.289 46 A C -1.341 176.225 177.584 -0.031 0.000 1.151 46 A CA -0.652 51.357 52.037 -0.046 0.000 0.695 46 A CB 1.045 20.004 19.000 -0.069 0.000 1.290 46 A HN 0.282 nan 8.150 nan 0.000 0.419 47 N N 1.031 119.709 118.700 -0.037 0.000 2.817 47 N HA 0.412 5.152 4.740 0.001 0.000 0.234 47 N C -1.160 174.326 175.510 -0.040 0.000 1.066 47 N CA -0.256 52.775 53.050 -0.031 0.000 0.926 47 N CB 0.642 39.111 38.487 -0.030 0.000 1.176 47 N HN 0.338 nan 8.380 nan 0.000 0.506 48 V N 3.237 123.133 119.914 -0.030 0.000 2.508 48 V HA 0.142 4.263 4.120 0.001 0.000 0.281 48 V C 0.445 176.523 176.094 -0.027 0.000 1.041 48 V CA -0.025 62.256 62.300 -0.032 0.000 1.016 48 V CB 0.966 32.779 31.823 -0.017 0.000 0.984 48 V HN 0.536 nan 8.190 nan 0.000 0.478 49 K N 3.601 123.980 120.400 -0.036 0.000 2.413 49 K HA 0.591 4.911 4.320 0.001 0.000 0.257 49 K C -0.031 176.563 176.600 -0.011 0.000 0.946 49 K CA -0.407 55.865 56.287 -0.025 0.000 0.823 49 K CB 1.624 34.101 32.500 -0.038 0.000 1.109 49 K HN 0.864 nan 8.250 nan 0.000 0.427 50 G N 3.446 112.249 108.800 0.005 0.000 2.356 50 G HA2 0.369 4.329 3.960 0.001 0.000 0.322 50 G HA3 0.369 4.329 3.960 0.001 0.000 0.322 50 G C -1.007 173.909 174.900 0.028 0.000 1.125 50 G CA -0.405 44.707 45.100 0.020 0.000 0.885 50 G HN 0.643 nan 8.290 nan 0.000 0.467 51 E N 1.093 121.318 120.200 0.042 0.000 2.275 51 E HA 0.201 4.551 4.350 0.001 0.000 0.270 51 E C -1.172 175.456 176.600 0.047 0.000 0.882 51 E CA -0.884 55.543 56.400 0.045 0.000 0.758 51 E CB 2.568 32.302 29.700 0.057 0.000 1.195 51 E HN 0.361 nan 8.360 nan 0.000 0.419 52 Q N 2.359 122.181 119.800 0.037 0.000 2.377 52 Q HA 0.156 4.496 4.340 0.001 0.000 0.249 52 Q C -0.028 175.991 176.000 0.032 0.000 1.005 52 Q CA 0.057 55.880 55.803 0.032 0.000 0.912 52 Q CB 1.093 29.845 28.738 0.023 0.000 1.223 52 Q HN 0.509 nan 8.270 nan 0.000 0.459 53 V N 3.746 123.682 119.914 0.036 0.000 2.331 53 V HA 0.073 4.193 4.120 0.001 0.000 0.242 53 V C 0.653 176.758 176.094 0.018 0.000 1.034 53 V CA 1.263 63.583 62.300 0.033 0.000 1.027 53 V CB -0.023 31.828 31.823 0.046 0.000 0.667 53 V HN 0.685 nan 8.190 nan 0.000 0.457 54 V N -2.954 116.966 119.914 0.010 0.000 3.226 54 V HA 0.684 4.805 4.120 0.001 0.000 0.304 54 V C -1.364 174.725 176.094 -0.008 0.000 1.336 54 V CA -0.945 61.352 62.300 -0.005 0.000 1.066 54 V CB 2.191 34.003 31.823 -0.018 0.000 1.087 54 V HN 0.151 nan 8.190 nan 0.000 0.451 55 N N 1.215 119.907 118.700 -0.013 0.000 2.707 55 N HA 0.586 5.327 4.740 0.001 0.000 0.249 55 N C -0.901 174.598 175.510 -0.019 0.000 1.299 55 N CA -0.296 52.748 53.050 -0.010 0.000 0.769 55 N CB 0.614 39.102 38.487 0.002 0.000 1.236 55 N HN 1.005 nan 8.380 nan 0.000 0.524 56 I N -2.037 118.511 120.570 -0.037 0.000 3.067 56 I HA 0.860 5.030 4.170 0.001 0.000 0.312 56 I C 0.570 176.661 176.117 -0.043 0.000 1.073 56 I CA -1.382 59.893 61.300 -0.043 0.000 1.016 56 I CB 1.826 39.791 38.000 -0.058 0.000 1.227 56 I HN 0.162 nan 8.210 nan 0.000 0.456 57 G N 0.813 109.594 108.800 -0.033 0.000 2.372 57 G HA2 0.321 4.281 3.960 0.001 0.000 0.283 57 G HA3 0.321 4.281 3.960 0.001 0.000 0.283 57 G C 0.791 175.670 174.900 -0.034 0.000 1.177 57 G CA -0.009 45.083 45.100 -0.013 0.000 0.842 57 G HN 0.903 nan 8.290 nan 0.000 0.503 58 S N 1.368 117.054 115.700 -0.024 0.000 2.537 58 S HA -0.171 4.299 4.470 0.001 0.000 0.240 58 S C 1.883 176.508 174.600 0.042 0.000 0.981 58 S CA 1.257 59.450 58.200 -0.011 0.000 0.948 58 S CB -0.111 63.130 63.200 0.070 0.000 0.759 58 S HN 0.742 nan 8.310 nan 0.000 0.531 59 Q N 0.728 120.543 119.800 0.024 0.000 2.437 59 Q HA -0.047 4.293 4.340 0.001 0.000 0.210 59 Q C 0.080 176.068 176.000 -0.020 0.000 0.972 59 Q CA 1.160 56.970 55.803 0.012 0.000 0.903 59 Q CB -0.432 28.303 28.738 -0.004 0.000 0.967 59 Q HN 0.502 nan 8.270 nan 0.000 0.486 60 D N 0.126 120.505 120.400 -0.036 0.000 2.431 60 D HA 0.147 4.788 4.640 0.001 0.000 0.213 60 D C 0.072 176.314 176.300 -0.098 0.000 1.130 60 D CA -0.302 53.659 54.000 -0.065 0.000 0.834 60 D CB 0.147 40.911 40.800 -0.060 0.000 0.985 60 D HN 0.147 nan 8.370 nan 0.000 0.504 61 M N 2.147 121.692 119.600 -0.092 0.000 2.247 61 M HA 0.073 4.553 4.480 0.001 0.000 0.318 61 M C 0.019 176.134 176.300 -0.309 0.000 1.054 61 M CA 0.193 55.406 55.300 -0.146 0.000 1.117 61 M CB 0.114 32.725 32.600 0.017 0.000 1.515 61 M HN 0.096 nan 8.290 nan 0.000 0.442 62 N N 0.303 118.714 118.700 -0.481 0.000 2.927 62 N HA 0.367 5.107 4.740 0.001 0.000 0.248 62 N C -0.663 174.378 175.510 -0.783 0.000 1.443 62 N CA -0.699 52.012 53.050 -0.564 0.000 0.870 62 N CB 0.339 38.642 38.487 -0.306 0.000 1.444 62 N HN 0.469 nan 8.380 nan 0.000 0.519 63 D N -0.118 119.893 120.400 -0.648 0.000 2.190 63 D HA -0.137 4.503 4.640 0.001 0.000 0.200 63 D C 0.750 176.883 176.300 -0.277 0.000 0.992 63 D CA 1.524 55.219 54.000 -0.509 0.000 0.854 63 D CB -0.432 40.206 40.800 -0.270 0.000 0.936 63 D HN 0.627 nan 8.370 nan 0.000 0.462 64 N N -0.128 118.443 118.700 -0.214 0.000 2.058 64 N HA -0.111 4.630 4.740 0.001 0.000 0.191 64 N C 1.917 177.386 175.510 -0.069 0.000 1.037 64 N CA 1.016 54.002 53.050 -0.106 0.000 0.848 64 N CB -0.113 38.322 38.487 -0.087 0.000 1.021 64 N HN -0.030 nan 8.380 nan 0.000 0.422 65 V N 0.128 119.981 119.914 -0.101 0.000 2.332 65 V HA -0.228 3.892 4.120 0.001 0.000 0.248 65 V C 1.753 177.906 176.094 0.099 0.000 1.055 65 V CA 1.386 63.682 62.300 -0.007 0.000 1.038 65 V CB -0.671 31.139 31.823 -0.021 0.000 0.651 65 V HN 0.448 nan 8.190 nan 0.000 0.450 66 W N 0.134 121.289 121.300 -0.243 0.000 2.335 66 W HA -0.131 4.529 4.660 0.001 0.000 0.311 66 W C 2.342 178.751 176.519 -0.184 0.000 1.213 66 W CA 1.014 58.085 57.345 -0.456 0.000 1.274 66 W CB -1.428 27.300 29.460 -1.220 0.000 1.148 66 W HN 0.211 nan 8.180 nan 0.000 0.498 67 L N -0.532 120.754 121.223 0.105 0.000 1.989 67 L HA -0.270 4.070 4.340 0.001 0.000 0.211 67 L C 2.405 179.355 176.870 0.134 0.000 1.071 67 L CA 2.063 57.008 54.840 0.173 0.000 0.749 67 L CB -1.587 40.537 42.059 0.109 0.000 0.890 67 L HN -0.076 nan 8.230 nan 0.000 0.431 68 T N 0.407 115.011 114.554 0.083 0.000 2.665 68 T HA -0.235 4.115 4.350 0.001 0.000 0.268 68 T C 1.960 176.700 174.700 0.067 0.000 1.035 68 T CA 1.512 63.650 62.100 0.062 0.000 1.151 68 T CB -0.369 68.526 68.868 0.044 0.000 0.862 68 T HN 0.186 nan 8.240 nan 0.000 0.438 69 L N 0.466 121.743 121.223 0.090 0.000 2.017 69 L HA -0.115 4.225 4.340 0.001 0.000 0.208 69 L C 3.079 179.967 176.870 0.030 0.000 1.073 69 L CA 1.333 56.211 54.840 0.064 0.000 0.745 69 L CB -0.724 41.395 42.059 0.101 0.000 0.894 69 L HN 0.278 nan 8.230 nan 0.000 0.432 70 A N 0.154 123.043 122.820 0.114 0.000 1.877 70 A HA -0.228 4.092 4.320 0.001 0.000 0.216 70 A C 2.299 179.877 177.584 -0.010 0.000 1.186 70 A CA 1.736 53.802 52.037 0.048 0.000 0.620 70 A CB -0.369 18.706 19.000 0.124 0.000 0.822 70 A HN 0.302 nan 8.150 nan 0.000 0.443 71 K N -0.444 119.977 120.400 0.035 0.000 2.020 71 K HA -0.224 4.096 4.320 0.001 0.000 0.212 71 K C 2.228 178.825 176.600 -0.005 0.000 1.050 71 K CA 1.880 58.178 56.287 0.017 0.000 0.929 71 K CB -0.175 32.348 32.500 0.038 0.000 0.714 71 K HN 0.348 nan 8.250 nan 0.000 0.443 72 K N 1.455 121.852 120.400 -0.005 0.000 2.032 72 K HA -0.106 4.214 4.320 0.001 0.000 0.209 72 K C 1.839 178.404 176.600 -0.059 0.000 1.048 72 K CA 1.354 57.642 56.287 0.003 0.000 0.927 72 K CB -0.230 32.285 32.500 0.025 0.000 0.712 72 K HN 0.096 nan 8.250 nan 0.000 0.441 73 I N 0.816 121.227 120.570 -0.264 0.000 2.179 73 I HA -0.322 3.849 4.170 0.001 0.000 0.242 73 I C 1.830 177.795 176.117 -0.253 0.000 1.088 73 I CA 1.254 62.151 61.300 -0.672 0.000 1.357 73 I CB -0.628 36.916 38.000 -0.761 0.000 1.051 73 I HN 0.276 nan 8.210 nan 0.000 0.409 74 N N 0.827 119.437 118.700 -0.150 0.000 2.036 74 N HA -0.160 4.581 4.740 0.001 0.000 0.195 74 N C 1.852 177.367 175.510 0.009 0.000 1.037 74 N CA 2.120 55.137 53.050 -0.055 0.000 0.855 74 N CB -0.813 37.644 38.487 -0.050 0.000 1.033 74 N HN 0.297 nan 8.380 nan 0.000 0.423 75 T N 1.021 115.588 114.554 0.022 0.000 2.788 75 T HA -0.084 4.266 4.350 0.001 0.000 0.268 75 T C 0.642 175.399 174.700 0.094 0.000 1.044 75 T CA 1.323 63.453 62.100 0.050 0.000 1.139 75 T CB -0.186 68.710 68.868 0.047 0.000 0.867 75 T HN 0.216 nan 8.240 nan 0.000 0.454 76 D N -0.167 120.334 120.400 0.168 0.000 2.349 76 D HA 0.156 4.796 4.640 0.001 0.000 0.214 76 D C 1.759 178.247 176.300 0.313 0.000 1.063 76 D CA -0.129 54.011 54.000 0.234 0.000 0.847 76 D CB -0.658 40.306 40.800 0.273 0.000 0.933 76 D HN 0.299 nan 8.370 nan 0.000 0.513 77 c N 2.023 120.810 118.600 0.312 0.000 2.375 77 c HA -0.212 4.359 4.570 0.001 0.000 0.274 77 c C 2.164 176.350 174.090 0.159 0.000 1.190 77 c CA 1.844 58.362 56.329 0.315 0.000 1.775 77 c CB -0.658 41.953 42.510 0.168 0.000 2.067 77 c HN 0.475 nan 8.230 nan 0.000 0.463 78 D N -0.315 120.142 120.400 0.095 0.000 2.269 78 D HA -0.129 4.511 4.640 0.001 0.000 0.208 78 D C 1.646 177.957 176.300 0.018 0.000 0.963 78 D CA 0.836 54.862 54.000 0.044 0.000 0.864 78 D CB -0.548 40.272 40.800 0.033 0.000 0.936 78 D HN 0.574 nan 8.370 nan 0.000 0.505 79 K N -0.124 120.288 120.400 0.019 0.000 2.459 79 K HA 0.069 4.389 4.320 0.001 0.000 0.193 79 K C 0.830 177.384 176.600 -0.076 0.000 1.030 79 K CA 0.288 56.564 56.287 -0.018 0.000 1.026 79 K CB 0.594 33.093 32.500 -0.001 0.000 0.809 79 K HN 0.017 nan 8.250 nan 0.000 0.504 80 T N -0.775 113.702 114.554 -0.128 0.000 2.812 80 T HA 0.145 4.495 4.350 0.001 0.000 0.294 80 T C -0.782 173.804 174.700 -0.188 0.000 1.159 80 T CA -0.801 61.164 62.100 -0.224 0.000 1.008 80 T CB 1.550 70.132 68.868 -0.475 0.000 1.289 80 T HN -0.135 nan 8.240 nan 0.000 0.514 81 D N 0.185 120.475 120.400 -0.183 0.000 2.367 81 D HA 0.325 4.966 4.640 0.001 0.000 0.207 81 D C 0.762 176.998 176.300 -0.106 0.000 1.034 81 D CA 0.470 54.403 54.000 -0.113 0.000 0.861 81 D CB 0.694 41.446 40.800 -0.081 0.000 0.943 81 D HN 0.753 nan 8.370 nan 0.000 0.515 82 G N -0.190 108.492 108.800 -0.196 0.000 2.519 82 G HA2 0.435 4.395 3.960 0.001 0.000 0.292 82 G HA3 0.435 4.395 3.960 0.001 0.000 0.292 82 G C -1.845 172.920 174.900 -0.225 0.000 1.507 82 G CA -0.866 44.179 45.100 -0.091 0.000 0.806 82 G HN -0.085 nan 8.290 nan 0.000 0.523 83 F N -0.372 119.564 119.950 -0.022 0.000 2.546 83 F HA 0.741 5.268 4.527 0.000 0.000 0.320 83 F C 0.076 175.862 175.800 -0.024 0.000 1.076 83 F CA -1.034 56.956 58.000 -0.017 0.000 0.928 83 F CB 2.831 41.824 39.000 -0.010 0.000 1.189 83 F HN 0.303 nan 8.300 nan 0.000 0.465 84 V N 4.067 124.080 119.914 0.165 0.000 2.482 84 V HA 0.442 4.562 4.120 0.001 0.000 0.295 84 V C -0.451 175.704 176.094 0.102 0.000 1.026 84 V CA -0.664 61.685 62.300 0.082 0.000 0.856 84 V CB 1.736 33.576 31.823 0.029 0.000 1.001 84 V HN 0.531 nan 8.190 nan 0.000 0.424 85 I N 4.444 125.062 120.570 0.080 0.000 2.339 85 I HA 0.402 4.572 4.170 0.001 0.000 0.290 85 I C 0.555 176.730 176.117 0.096 0.000 0.994 85 I CA -0.331 61.027 61.300 0.096 0.000 1.191 85 I CB 2.030 40.085 38.000 0.091 0.000 1.343 85 I HN 0.675 nan 8.210 nan 0.000 0.458 86 T N 1.867 116.485 114.554 0.105 0.000 2.743 86 T HA 0.470 4.820 4.350 0.001 0.000 0.293 86 T C -0.645 174.150 174.700 0.158 0.000 0.945 86 T CA -0.472 61.690 62.100 0.103 0.000 1.030 86 T CB 0.740 69.650 68.868 0.070 0.000 0.912 86 T HN 0.695 nan 8.240 nan 0.000 0.483 87 H N 0.966 120.055 119.070 0.032 0.000 3.012 87 H HA 0.567 5.123 4.556 0.001 0.000 0.367 87 H C 0.523 175.892 175.328 0.068 0.000 1.211 87 H CA -0.702 55.377 56.048 0.051 0.000 1.139 87 H CB 1.528 31.315 29.762 0.042 0.000 1.838 87 H HN 1.053 nan 8.280 nan 0.000 0.550 88 G N 0.520 109.387 108.800 0.112 0.000 2.484 88 G HA2 0.079 4.040 3.960 0.001 0.000 0.235 88 G HA3 0.079 4.040 3.960 0.001 0.000 0.235 88 G C 1.124 176.234 174.900 0.350 0.000 1.282 88 G CA 0.255 45.463 45.100 0.180 0.000 0.857 88 G HN 0.794 nan 8.290 nan 0.000 0.571 89 T N -1.021 113.716 114.554 0.304 0.000 2.985 89 T HA -0.070 4.280 4.350 0.001 0.000 0.266 89 T C 1.528 176.462 174.700 0.391 0.000 1.076 89 T CA 1.386 63.739 62.100 0.422 0.000 1.135 89 T CB -0.079 69.062 68.868 0.455 0.000 0.890 89 T HN 0.348 nan 8.240 nan 0.000 0.480 90 D N 2.619 123.174 120.400 0.258 0.000 2.106 90 D HA -0.089 4.551 4.640 0.001 0.000 0.191 90 D C 2.052 178.482 176.300 0.217 0.000 0.997 90 D CA 2.242 56.353 54.000 0.185 0.000 0.834 90 D CB -0.518 40.359 40.800 0.129 0.000 0.956 90 D HN 0.723 nan 8.370 nan 0.000 0.448 91 T N -2.825 111.898 114.554 0.282 0.000 3.182 91 T HA 0.257 4.607 4.350 0.001 0.000 0.277 91 T C 1.451 176.336 174.700 0.309 0.000 1.013 91 T CA -0.277 62.005 62.100 0.302 0.000 0.900 91 T CB -0.053 69.000 68.868 0.308 0.000 1.098 91 T HN -0.040 nan 8.240 nan 0.000 0.543 92 M N 2.211 121.954 119.600 0.239 0.000 2.106 92 M HA -0.174 4.306 4.480 0.001 0.000 0.259 92 M C 2.404 178.669 176.300 -0.058 0.000 1.068 92 M CA 2.272 57.509 55.300 -0.105 0.000 1.100 92 M CB -0.138 32.412 32.600 -0.083 0.000 1.351 92 M HN 0.567 nan 8.290 nan 0.000 0.404 93 E N -0.712 119.567 120.200 0.132 0.000 2.204 93 E HA -0.219 4.131 4.350 0.001 0.000 0.194 93 E C 1.436 178.099 176.600 0.106 0.000 0.989 93 E CA 1.354 57.826 56.400 0.121 0.000 0.824 93 E CB -0.417 29.406 29.700 0.204 0.000 0.756 93 E HN 0.670 nan 8.360 nan 0.000 0.477 94 E N 0.771 121.067 120.200 0.161 0.000 2.051 94 E HA -0.064 4.286 4.350 0.001 0.000 0.189 94 E C 2.067 178.646 176.600 -0.035 0.000 0.979 94 E CA 1.523 58.049 56.400 0.210 0.000 0.803 94 E CB 0.035 30.016 29.700 0.468 0.000 0.761 94 E HN 0.220 nan 8.360 nan 0.000 0.451 95 T N 1.204 115.737 114.554 -0.035 0.000 2.746 95 T HA -0.158 4.193 4.350 0.001 0.000 0.267 95 T C 2.043 176.550 174.700 -0.321 0.000 1.039 95 T CA 1.190 63.069 62.100 -0.368 0.000 1.142 95 T CB -0.266 68.540 68.868 -0.103 0.000 0.866 95 T HN 0.223 nan 8.240 nan 0.000 0.444 96 A N 0.610 123.308 122.820 -0.202 0.000 1.908 96 A HA -0.142 4.179 4.320 0.001 0.000 0.218 96 A C 2.129 179.667 177.584 -0.078 0.000 1.181 96 A CA 1.629 53.578 52.037 -0.146 0.000 0.627 96 A CB -0.981 17.937 19.000 -0.135 0.000 0.818 96 A HN 0.567 nan 8.150 nan 0.000 0.445 97 Y N -1.088 119.096 120.300 -0.194 0.000 2.263 97 Y HA -0.098 4.453 4.550 0.001 0.000 0.292 97 Y C 1.931 177.678 175.900 -0.256 0.000 1.130 97 Y CA 1.139 59.132 58.100 -0.179 0.000 1.179 97 Y CB -0.613 37.777 38.460 -0.116 0.000 0.998 97 Y HN 0.352 nan 8.280 nan 0.000 0.532 98 F N -0.321 119.254 119.950 -0.625 0.000 2.095 98 F HA -0.246 4.282 4.527 0.001 0.000 0.298 98 F C 1.756 177.224 175.800 -0.552 0.000 1.104 98 F CA 1.551 59.077 58.000 -0.791 0.000 1.232 98 F CB -0.502 37.676 39.000 -1.370 0.000 0.987 98 F HN 0.053 nan 8.300 nan 0.000 0.475 99 L N 0.555 121.587 121.223 -0.318 0.000 2.056 99 L HA -0.183 4.157 4.340 0.001 0.000 0.207 99 L C 2.092 178.786 176.870 -0.294 0.000 1.078 99 L CA 1.817 56.492 54.840 -0.274 0.000 0.749 99 L CB -1.460 40.508 42.059 -0.152 0.000 0.901 99 L HN 0.147 nan 8.230 nan 0.000 0.433 100 D N -0.698 119.553 120.400 -0.248 0.000 2.239 100 D HA -0.213 4.427 4.640 0.001 0.000 0.202 100 D C 2.131 178.338 176.300 -0.154 0.000 0.993 100 D CA 1.320 55.225 54.000 -0.159 0.000 0.874 100 D CB 0.112 40.886 40.800 -0.044 0.000 0.922 100 D HN 0.306 nan 8.370 nan 0.000 0.464 101 L N -1.141 119.876 121.223 -0.342 0.000 2.470 101 L HA 0.098 4.438 4.340 0.001 0.000 0.219 101 L C 2.221 178.912 176.870 -0.297 0.000 1.071 101 L CA 1.140 55.784 54.840 -0.327 0.000 0.850 101 L CB -0.002 41.692 42.059 -0.608 0.000 1.040 101 L HN 0.102 nan 8.230 nan 0.000 0.475 102 T N -3.214 111.071 114.554 -0.449 0.000 2.990 102 T HA 0.108 4.458 4.350 0.001 0.000 0.249 102 T C 0.703 175.259 174.700 -0.239 0.000 1.039 102 T CA 0.144 62.013 62.100 -0.386 0.000 1.036 102 T CB -0.304 68.148 68.868 -0.693 0.000 0.994 102 T HN 0.018 nan 8.240 nan 0.000 0.489 103 V N 1.051 120.835 119.914 -0.217 0.000 2.811 103 V HA 0.505 4.625 4.120 0.001 0.000 0.302 103 V C 0.428 176.460 176.094 -0.104 0.000 1.063 103 V CA -0.560 61.647 62.300 -0.155 0.000 1.088 103 V CB 1.102 32.819 31.823 -0.177 0.000 0.982 103 V HN 0.131 nan 8.190 nan 0.000 0.485 104 K N 3.150 123.502 120.400 -0.080 0.000 2.402 104 K HA 0.271 4.591 4.320 0.001 0.000 0.204 104 K C 0.156 176.741 176.600 -0.026 0.000 1.056 104 K CA 0.115 56.373 56.287 -0.048 0.000 1.069 104 K CB 0.126 32.598 32.500 -0.047 0.000 0.888 104 K HN 0.796 nan 8.250 nan 0.000 0.546 105 c N 2.286 120.868 118.600 -0.030 0.000 2.585 105 c HA 0.247 4.817 4.570 0.001 0.000 0.406 105 c C 0.988 175.093 174.090 0.024 0.000 1.312 105 c CA -0.166 56.170 56.329 0.012 0.000 1.924 105 c CB -0.206 42.309 42.510 0.009 0.000 2.578 105 c HN 0.359 nan 8.230 nan 0.000 0.580 106 D N 2.780 123.202 120.400 0.037 0.000 2.402 106 D HA 0.117 4.757 4.640 0.001 0.000 0.216 106 D C 0.433 176.755 176.300 0.037 0.000 1.128 106 D CA 0.246 54.266 54.000 0.034 0.000 0.833 106 D CB 0.352 41.171 40.800 0.031 0.000 0.971 106 D HN 0.624 nan 8.370 nan 0.000 0.503 107 K N 1.395 121.836 120.400 0.067 0.000 2.219 107 K HA 0.209 4.529 4.320 0.001 0.000 0.258 107 K C -2.456 174.191 176.600 0.078 0.000 1.008 107 K CA -1.414 54.917 56.287 0.072 0.000 0.928 107 K CB 0.273 32.843 32.500 0.116 0.000 0.983 107 K HN -0.162 nan 8.250 nan 0.000 0.484 108 P HA -0.058 nan 4.420 nan 0.000 0.261 108 P C -1.091 176.267 177.300 0.096 0.000 1.183 108 P CA 0.122 63.248 63.100 0.043 0.000 0.761 108 P CB 0.416 32.132 31.700 0.026 0.000 0.785 109 V N 5.516 125.464 119.914 0.057 0.000 2.349 109 V HA 0.258 4.379 4.120 0.001 0.000 0.284 109 V C 0.107 176.206 176.094 0.008 0.000 1.014 109 V CA -0.492 61.844 62.300 0.060 0.000 0.826 109 V CB 1.818 33.624 31.823 -0.029 0.000 1.009 109 V HN 0.216 nan 8.190 nan 0.000 0.431 110 V N 6.155 126.082 119.914 0.021 0.000 2.555 110 V HA 0.570 4.690 4.120 0.001 0.000 0.302 110 V C -0.014 176.061 176.094 -0.032 0.000 1.038 110 V CA -0.539 61.748 62.300 -0.022 0.000 0.887 110 V CB 2.018 33.830 31.823 -0.018 0.000 0.991 110 V HN 0.786 nan 8.190 nan 0.000 0.434 111 M N 4.667 124.220 119.600 -0.079 0.000 2.578 111 M HA 0.851 5.331 4.480 0.001 0.000 0.321 111 M C -0.987 175.250 176.300 -0.105 0.000 1.182 111 M CA -0.880 54.369 55.300 -0.086 0.000 0.965 111 M CB 2.155 34.664 32.600 -0.152 0.000 1.694 111 M HN 0.523 nan 8.290 nan 0.000 0.461 112 V N -1.122 118.755 119.914 -0.061 0.000 3.087 112 V HA 1.059 5.179 4.120 0.001 0.000 0.306 112 V C -0.492 175.605 176.094 0.004 0.000 1.187 112 V CA -0.649 61.618 62.300 -0.055 0.000 0.999 112 V CB 1.343 33.151 31.823 -0.025 0.000 1.049 112 V HN 1.061 nan 8.190 nan 0.000 0.431 113 G N 0.084 108.891 108.800 0.011 0.000 2.815 113 G HA2 1.039 5.000 3.960 0.001 0.000 0.305 113 G HA3 1.039 5.000 3.960 0.001 0.000 0.305 113 G C -1.171 173.775 174.900 0.077 0.000 1.277 113 G CA -0.251 44.894 45.100 0.076 0.000 0.795 113 G HN 1.907 nan 8.290 nan 0.000 0.528 114 A N -1.092 121.787 122.820 0.098 0.000 2.589 114 A HA 0.612 4.932 4.320 0.001 0.000 0.296 114 A C 0.243 177.874 177.584 0.078 0.000 1.062 114 A CA -0.433 51.650 52.037 0.077 0.000 0.686 114 A CB 1.539 20.562 19.000 0.039 0.000 1.282 114 A HN 0.483 nan 8.150 nan 0.000 0.404 115 M N 0.258 119.896 119.600 0.065 0.000 2.501 115 M HA 0.139 4.619 4.480 0.001 0.000 0.261 115 M C 0.672 176.943 176.300 -0.048 0.000 1.129 115 M CA 1.084 56.410 55.300 0.043 0.000 1.126 115 M CB -0.488 32.148 32.600 0.061 0.000 1.359 115 M HN 0.673 nan 8.290 nan 0.000 0.471 116 R N 1.235 121.684 120.500 -0.085 0.000 2.514 116 R HA 0.379 4.720 4.340 0.001 0.000 0.301 116 R C -2.333 173.822 176.300 -0.242 0.000 0.962 116 R CA -1.709 54.286 56.100 -0.175 0.000 0.882 116 R CB 1.152 31.402 30.300 -0.082 0.000 1.143 116 R HN -0.028 nan 8.270 nan 0.000 0.452 117 P HA -0.051 nan 4.420 nan 0.000 0.269 117 P C 0.340 177.558 177.300 -0.138 0.000 1.215 117 P CA -0.005 62.898 63.100 -0.330 0.000 0.780 117 P CB 0.974 32.407 31.700 -0.446 0.000 0.898 118 S N 0.818 116.477 115.700 -0.069 0.000 2.440 118 S HA -0.161 4.309 4.470 0.001 0.000 0.240 118 S C 1.400 175.988 174.600 -0.020 0.000 1.014 118 S CA 1.842 60.027 58.200 -0.024 0.000 0.980 118 S CB -1.776 61.425 63.200 0.001 0.000 0.775 118 S HN 0.669 nan 8.310 nan 0.000 0.499 119 T N -1.258 113.280 114.554 -0.026 0.000 3.107 119 T HA 0.265 4.615 4.350 0.001 0.000 0.249 119 T C 0.715 175.403 174.700 -0.019 0.000 1.096 119 T CA 0.147 62.240 62.100 -0.011 0.000 1.012 119 T CB -0.104 68.767 68.868 0.006 0.000 0.977 119 T HN 0.304 nan 8.240 nan 0.000 0.527 120 S N 1.370 117.047 115.700 -0.039 0.000 2.614 120 S HA 0.491 4.961 4.470 0.001 0.000 0.265 120 S C 0.127 174.714 174.600 -0.022 0.000 1.303 120 S CA -0.911 57.268 58.200 -0.036 0.000 1.000 120 S CB 0.370 63.532 63.200 -0.063 0.000 0.935 120 S HN 0.605 nan 8.310 nan 0.000 0.551 121 M N 3.128 122.718 119.600 -0.016 0.000 2.185 121 M HA 0.291 4.771 4.480 0.001 0.000 0.357 121 M C 0.146 176.438 176.300 -0.012 0.000 1.260 121 M CA 0.487 55.779 55.300 -0.012 0.000 1.124 121 M CB 0.200 32.795 32.600 -0.008 0.000 1.600 121 M HN 0.749 nan 8.290 nan 0.000 0.467 122 S N 2.468 118.160 115.700 -0.013 0.000 3.812 122 S HA -0.133 4.337 4.470 0.001 0.000 0.341 122 S C -0.013 174.585 174.600 -0.003 0.000 1.057 122 S CA 0.472 58.666 58.200 -0.010 0.000 1.015 122 S CB -1.816 61.379 63.200 -0.007 0.000 0.893 122 S HN 1.112 nan 8.310 nan 0.000 0.476 123 A N 1.414 124.232 122.820 -0.003 0.000 2.488 123 A HA 0.402 4.723 4.320 0.001 0.000 0.249 123 A C 1.226 178.827 177.584 0.029 0.000 1.083 123 A CA 0.312 52.348 52.037 -0.001 0.000 0.768 123 A CB 0.256 19.252 19.000 -0.007 0.000 1.017 123 A HN 0.575 nan 8.150 nan 0.000 0.496 124 D N 2.697 123.120 120.400 0.038 0.000 2.346 124 D HA -0.017 4.623 4.640 0.001 0.000 0.206 124 D C 1.456 177.811 176.300 0.092 0.000 1.001 124 D CA 0.973 55.022 54.000 0.081 0.000 0.871 124 D CB -0.631 40.217 40.800 0.080 0.000 0.943 124 D HN 0.546 nan 8.370 nan 0.000 0.518 125 G N 2.093 110.931 108.800 0.064 0.000 2.476 125 G HA2 -0.219 3.741 3.960 0.001 0.000 0.218 125 G HA3 -0.219 3.741 3.960 0.001 0.000 0.218 125 G C -0.556 174.401 174.900 0.095 0.000 1.164 125 G CA 0.886 46.026 45.100 0.067 0.000 0.768 125 G HN 0.342 nan 8.290 nan 0.000 0.560 126 P HA -0.152 nan 4.420 nan 0.000 0.213 126 P C 1.623 179.063 177.300 0.232 0.000 1.170 126 P CA 0.860 64.041 63.100 0.135 0.000 0.902 126 P CB -0.154 31.601 31.700 0.091 0.000 0.789 127 F N 0.019 119.994 119.950 0.042 0.000 2.234 127 F HA -0.105 4.422 4.527 0.001 0.000 0.299 127 F C 1.786 177.656 175.800 0.118 0.000 1.087 127 F CA 1.149 59.190 58.000 0.068 0.000 1.340 127 F CB -0.959 38.052 39.000 0.018 0.000 1.031 127 F HN -0.164 nan 8.300 nan 0.000 0.500 128 N N 0.473 119.209 118.700 0.061 0.000 2.084 128 N HA -0.168 4.572 4.740 0.001 0.000 0.190 128 N C 1.987 177.479 175.510 -0.029 0.000 1.030 128 N CA 1.399 54.425 53.050 -0.040 0.000 0.849 128 N CB -0.871 37.623 38.487 0.012 0.000 1.012 128 N HN 0.325 nan 8.380 nan 0.000 0.423 129 L N 0.250 121.500 121.223 0.045 0.000 2.046 129 L HA -0.137 4.204 4.340 0.001 0.000 0.208 129 L C 2.168 179.067 176.870 0.048 0.000 1.077 129 L CA 1.505 56.371 54.840 0.044 0.000 0.747 129 L CB -1.004 41.098 42.059 0.072 0.000 0.896 129 L HN 0.187 nan 8.230 nan 0.000 0.432 130 Y N 0.394 120.681 120.300 -0.021 0.000 2.128 130 Y HA -0.316 4.235 4.550 0.001 0.000 0.284 130 Y C 2.425 178.264 175.900 -0.102 0.000 1.154 130 Y CA 2.270 60.361 58.100 -0.016 0.000 1.149 130 Y CB -0.314 38.202 38.460 0.094 0.000 0.976 130 Y HN 0.346 nan 8.280 nan 0.000 0.505 131 N N 0.319 118.939 118.700 -0.133 0.000 2.142 131 N HA -0.142 4.598 4.740 0.001 0.000 0.186 131 N C 1.970 177.360 175.510 -0.200 0.000 1.023 131 N CA 1.409 54.307 53.050 -0.253 0.000 0.852 131 N CB -0.810 37.455 38.487 -0.369 0.000 0.998 131 N HN 0.525 nan 8.380 nan 0.000 0.424 132 A N 0.555 123.289 122.820 -0.142 0.000 1.940 132 A HA -0.093 4.227 4.320 0.001 0.000 0.219 132 A C 2.439 179.957 177.584 -0.110 0.000 1.176 132 A CA 1.339 53.313 52.037 -0.105 0.000 0.631 132 A CB -0.674 18.285 19.000 -0.068 0.000 0.814 132 A HN 0.115 nan 8.150 nan 0.000 0.446 133 V N -0.615 119.212 119.914 -0.146 0.000 2.307 133 V HA -0.199 3.922 4.120 0.001 0.000 0.245 133 V C 2.533 178.505 176.094 -0.204 0.000 1.045 133 V CA 1.797 64.000 62.300 -0.163 0.000 1.024 133 V CB -0.823 30.903 31.823 -0.162 0.000 0.651 133 V HN 0.352 nan 8.190 nan 0.000 0.449 134 V N 0.312 120.045 119.914 -0.301 0.000 2.392 134 V HA -0.294 3.826 4.120 0.001 0.000 0.249 134 V C 2.561 178.573 176.094 -0.136 0.000 1.059 134 V CA 2.720 64.866 62.300 -0.257 0.000 1.051 134 V CB -0.998 30.638 31.823 -0.312 0.000 0.658 134 V HN 0.642 nan 8.190 nan 0.000 0.455 135 T N 0.125 114.609 114.554 -0.117 0.000 2.770 135 T HA -0.053 4.297 4.350 0.001 0.000 0.263 135 T C 2.066 176.757 174.700 -0.015 0.000 1.039 135 T CA 1.366 63.438 62.100 -0.047 0.000 1.142 135 T CB -0.394 68.441 68.868 -0.054 0.000 0.868 135 T HN 0.557 nan 8.240 nan 0.000 0.435 136 A N 1.357 124.154 122.820 -0.038 0.000 1.972 136 A HA 0.207 4.527 4.320 0.001 0.000 0.219 136 A C 2.433 179.999 177.584 -0.029 0.000 1.169 136 A CA 1.660 53.685 52.037 -0.020 0.000 0.635 136 A CB -0.771 18.215 19.000 -0.024 0.000 0.810 136 A HN 0.504 nan 8.150 nan 0.000 0.446 137 A N -0.985 121.805 122.820 -0.050 0.000 2.218 137 A HA 0.161 4.481 4.320 0.001 0.000 0.209 137 A C 0.719 178.288 177.584 -0.025 0.000 1.168 137 A CA 0.505 52.513 52.037 -0.048 0.000 0.804 137 A CB -0.156 18.800 19.000 -0.074 0.000 0.834 137 A HN 0.387 nan 8.150 nan 0.000 0.482 138 D N 0.631 121.028 120.400 -0.004 0.000 2.295 138 D HA 0.145 4.785 4.640 0.001 0.000 0.248 138 D C 1.238 177.560 176.300 0.036 0.000 1.154 138 D CA -0.314 53.703 54.000 0.028 0.000 0.857 138 D CB 0.981 41.819 40.800 0.065 0.000 1.117 138 D HN 0.240 nan 8.370 nan 0.000 0.468 139 K N 3.234 123.649 120.400 0.024 0.000 2.211 139 K HA -0.092 4.228 4.320 0.001 0.000 0.203 139 K C 1.451 178.053 176.600 0.003 0.000 1.050 139 K CA 0.761 57.053 56.287 0.009 0.000 0.945 139 K CB -0.535 31.968 32.500 0.004 0.000 0.732 139 K HN 0.292 nan 8.250 nan 0.000 0.451 140 A N 1.623 124.465 122.820 0.037 0.000 2.172 140 A HA -0.036 4.284 4.320 0.001 0.000 0.216 140 A C 1.956 179.466 177.584 -0.124 0.000 1.154 140 A CA 1.305 53.337 52.037 -0.008 0.000 0.701 140 A CB -0.459 18.601 19.000 0.099 0.000 0.789 140 A HN 0.384 nan 8.150 nan 0.000 0.465 141 S N -0.091 115.600 115.700 -0.016 0.000 2.522 141 S HA 0.346 4.816 4.470 0.001 0.000 0.227 141 S C 1.098 175.636 174.600 -0.104 0.000 0.986 141 S CA 0.295 58.456 58.200 -0.064 0.000 0.929 141 S CB -0.301 62.962 63.200 0.104 0.000 0.769 141 S HN 0.747 nan 8.310 nan 0.000 0.529 142 A N 2.098 124.875 122.820 -0.073 0.000 2.386 142 A HA 0.439 4.759 4.320 0.001 0.000 0.248 142 A C 0.738 178.283 177.584 -0.066 0.000 1.082 142 A CA -0.428 51.580 52.037 -0.049 0.000 0.789 142 A CB -0.061 18.925 19.000 -0.023 0.000 1.025 142 A HN 0.367 nan 8.150 nan 0.000 0.490 143 N N -0.289 118.394 118.700 -0.028 0.000 2.776 143 N HA -0.148 4.593 4.740 0.001 0.000 0.250 143 N C 0.272 175.789 175.510 0.011 0.000 1.112 143 N CA 1.443 54.508 53.050 0.024 0.000 0.733 143 N CB -0.762 37.730 38.487 0.008 0.000 1.097 143 N HN 0.808 nan 8.380 nan 0.000 0.558 144 R N 0.302 120.724 120.500 -0.130 0.000 2.543 144 R HA 0.366 4.707 4.340 0.001 0.000 0.323 144 R C 1.234 177.216 176.300 -0.530 0.000 1.002 144 R CA 0.414 56.374 56.100 -0.232 0.000 1.106 144 R CB 0.792 30.950 30.300 -0.237 0.000 1.280 144 R HN 0.308 nan 8.270 nan 0.000 0.549 145 G N 0.936 109.337 108.800 -0.666 0.000 2.725 145 G HA2 -0.264 3.696 3.960 0.001 0.000 0.220 145 G HA3 -0.264 3.696 3.960 0.001 0.000 0.220 145 G C -0.386 174.329 174.900 -0.309 0.000 1.357 145 G CA -0.710 43.938 45.100 -0.754 0.000 0.866 145 G HN 0.005 nan 8.290 nan 0.000 0.548 146 V N 0.979 120.761 119.914 -0.220 0.000 2.508 146 V HA 0.445 4.565 4.120 0.001 0.000 0.281 146 V C 0.670 176.690 176.094 -0.122 0.000 1.041 146 V CA -0.266 61.950 62.300 -0.140 0.000 1.016 146 V CB 0.985 32.731 31.823 -0.129 0.000 0.984 146 V HN 0.663 nan 8.190 nan 0.000 0.478 147 L N 5.715 126.879 121.223 -0.099 0.000 2.352 147 L HA 0.641 4.981 4.340 0.001 0.000 0.269 147 L C -0.076 176.729 176.870 -0.109 0.000 1.034 147 L CA -0.277 54.513 54.840 -0.084 0.000 0.806 147 L CB 1.969 44.001 42.059 -0.046 0.000 1.244 147 L HN 0.382 nan 8.230 nan 0.000 0.447 148 V N 2.500 122.335 119.914 -0.132 0.000 2.531 148 V HA 0.494 4.614 4.120 0.001 0.000 0.301 148 V C -0.592 175.398 176.094 -0.173 0.000 1.034 148 V CA -0.752 61.427 62.300 -0.203 0.000 0.865 148 V CB 2.198 33.837 31.823 -0.306 0.000 0.995 148 V HN 0.397 nan 8.190 nan 0.000 0.424 149 V N 6.633 126.451 119.914 -0.160 0.000 2.347 149 V HA 0.640 4.761 4.120 0.001 0.000 0.280 149 V C -0.177 175.839 176.094 -0.129 0.000 1.021 149 V CA -0.217 62.002 62.300 -0.135 0.000 0.847 149 V CB 1.428 33.178 31.823 -0.121 0.000 0.990 149 V HN 0.761 nan 8.190 nan 0.000 0.444 150 M N 4.049 123.593 119.600 -0.094 0.000 2.284 150 M HA 0.382 4.863 4.480 0.001 0.000 0.281 150 M C -0.128 176.186 176.300 0.023 0.000 1.083 150 M CA -0.652 54.633 55.300 -0.026 0.000 0.965 150 M CB 1.354 33.962 32.600 0.013 0.000 1.717 150 M HN 0.714 nan 8.290 nan 0.000 0.479 151 N N 2.886 121.611 118.700 0.041 0.000 2.671 151 N HA -0.180 4.560 4.740 0.001 0.000 0.261 151 N C -0.624 174.925 175.510 0.065 0.000 1.053 151 N CA 1.528 54.625 53.050 0.079 0.000 0.732 151 N CB -0.799 37.756 38.487 0.113 0.000 0.887 151 N HN 0.791 nan 8.380 nan 0.000 0.546 152 D N -2.016 118.385 120.400 0.003 0.000 2.983 152 D HA -0.188 4.452 4.640 0.001 0.000 0.225 152 D C -0.462 175.846 176.300 0.013 0.000 1.174 152 D CA 1.810 55.814 54.000 0.006 0.000 0.831 152 D CB -1.752 39.123 40.800 0.126 0.000 1.104 152 D HN 0.613 nan 8.370 nan 0.000 0.421 153 T N -0.745 113.775 114.554 -0.057 0.000 2.893 153 T HA 0.606 4.957 4.350 0.001 0.000 0.291 153 T C 0.182 174.759 174.700 -0.204 0.000 1.028 153 T CA -0.718 61.268 62.100 -0.190 0.000 0.995 153 T CB 2.862 71.642 68.868 -0.146 0.000 1.051 153 T HN -0.142 nan 8.240 nan 0.000 0.470 154 V N 3.603 123.356 119.914 -0.268 0.000 2.370 154 V HA 0.511 4.631 4.120 0.001 0.000 0.283 154 V C -0.442 175.576 176.094 -0.126 0.000 1.023 154 V CA -0.683 61.516 62.300 -0.168 0.000 0.857 154 V CB 0.707 32.434 31.823 -0.160 0.000 0.985 154 V HN 0.666 nan 8.190 nan 0.000 0.443 155 L N 4.180 125.348 121.223 -0.091 0.000 2.342 155 L HA 0.579 4.919 4.340 0.001 0.000 0.271 155 L C -0.129 176.711 176.870 -0.050 0.000 1.008 155 L CA -0.743 54.059 54.840 -0.063 0.000 0.818 155 L CB 2.174 44.199 42.059 -0.057 0.000 1.296 155 L HN 0.817 nan 8.230 nan 0.000 0.427 156 D N 0.567 120.949 120.400 -0.030 0.000 2.304 156 D HA 0.239 4.880 4.640 0.001 0.000 0.247 156 D C 1.163 177.439 176.300 -0.041 0.000 1.089 156 D CA -0.391 53.584 54.000 -0.043 0.000 0.910 156 D CB 1.646 42.427 40.800 -0.031 0.000 1.199 156 D HN 0.572 nan 8.370 nan 0.000 0.426 157 G N 1.183 109.956 108.800 -0.044 0.000 2.471 157 G HA2 -0.275 3.686 3.960 0.001 0.000 0.219 157 G HA3 -0.275 3.686 3.960 0.001 0.000 0.219 157 G C 1.438 176.353 174.900 0.026 0.000 1.125 157 G CA 0.328 45.420 45.100 -0.013 0.000 0.775 157 G HN 0.554 nan 8.290 nan 0.000 0.548 158 R N 0.025 120.530 120.500 0.009 0.000 2.055 158 R HA -0.050 4.290 4.340 0.001 0.000 0.228 158 R C 2.021 178.199 176.300 -0.203 0.000 1.143 158 R CA 1.709 57.691 56.100 -0.196 0.000 0.945 158 R CB -0.318 29.920 30.300 -0.103 0.000 0.841 158 R HN 0.252 nan 8.270 nan 0.000 0.429 159 D N -0.001 120.362 120.400 -0.062 0.000 2.289 159 D HA -0.045 4.595 4.640 0.001 0.000 0.207 159 D C 0.221 176.536 176.300 0.025 0.000 0.966 159 D CA 0.101 54.104 54.000 0.005 0.000 0.868 159 D CB 0.218 41.075 40.800 0.095 0.000 0.943 159 D HN -0.029 nan 8.370 nan 0.000 0.514 160 V N -0.021 119.914 119.914 0.035 0.000 2.763 160 V HA 0.315 4.436 4.120 0.001 0.000 0.306 160 V C 0.149 176.334 176.094 0.152 0.000 1.059 160 V CA 0.845 63.206 62.300 0.102 0.000 1.138 160 V CB 1.107 32.975 31.823 0.075 0.000 0.940 160 V HN 0.220 nan 8.190 nan 0.000 0.489 161 T N 5.295 119.982 114.554 0.222 0.000 2.840 161 T HA 0.318 4.668 4.350 0.001 0.000 0.317 161 T C -1.033 173.685 174.700 0.030 0.000 1.401 161 T CA -0.797 61.403 62.100 0.167 0.000 1.028 161 T CB 1.420 70.328 68.868 0.067 0.000 1.317 161 T HN 0.898 nan 8.240 nan 0.000 0.495 162 K N 2.220 122.511 120.400 -0.183 0.000 2.284 162 K HA 0.398 4.718 4.320 0.001 0.000 0.287 162 K C 0.678 177.114 176.600 -0.273 0.000 1.081 162 K CA -0.170 55.757 56.287 -0.601 0.000 0.910 162 K CB 0.519 32.679 32.500 -0.568 0.000 1.088 162 K HN 0.605 nan 8.250 nan 0.000 0.478 163 T N 2.775 117.186 114.554 -0.238 0.000 3.035 163 T HA -0.006 4.344 4.350 0.001 0.000 0.259 163 T C -0.062 174.579 174.700 -0.099 0.000 1.078 163 T CA 0.547 62.577 62.100 -0.117 0.000 1.132 163 T CB -0.061 68.756 68.868 -0.084 0.000 0.900 163 T HN 0.622 nan 8.240 nan 0.000 0.480 164 N N -0.251 118.373 118.700 -0.127 0.000 2.225 164 N HA 0.249 4.990 4.740 0.001 0.000 0.298 164 N C 1.011 176.468 175.510 -0.088 0.000 1.076 164 N CA -0.184 52.816 53.050 -0.084 0.000 0.792 164 N CB 1.806 40.258 38.487 -0.060 0.000 1.498 164 N HN -0.050 nan 8.380 nan 0.000 0.474 165 T N -1.934 112.590 114.554 -0.050 0.000 2.995 165 T HA -0.082 4.269 4.350 0.001 0.000 0.269 165 T C 1.188 175.881 174.700 -0.012 0.000 1.091 165 T CA 1.845 63.925 62.100 -0.032 0.000 1.128 165 T CB -0.378 68.480 68.868 -0.018 0.000 0.891 165 T HN 0.650 nan 8.240 nan 0.000 0.492 166 T N -3.043 111.506 114.554 -0.009 0.000 3.009 166 T HA 0.207 4.557 4.350 0.001 0.000 0.267 166 T C 0.214 174.918 174.700 0.006 0.000 0.942 166 T CA -0.385 61.720 62.100 0.009 0.000 0.883 166 T CB -0.050 68.829 68.868 0.018 0.000 1.192 166 T HN 0.223 nan 8.240 nan 0.000 0.524 167 D N 2.562 122.958 120.400 -0.006 0.000 2.443 167 D HA 0.080 4.720 4.640 0.001 0.000 0.239 167 D C 1.852 178.163 176.300 0.018 0.000 1.136 167 D CA 0.282 54.285 54.000 0.004 0.000 0.879 167 D CB 1.969 42.767 40.800 -0.004 0.000 1.195 167 D HN 0.147 nan 8.370 nan 0.000 0.443 168 V N 2.221 122.158 119.914 0.037 0.000 2.667 168 V HA -0.015 4.106 4.120 0.001 0.000 0.252 168 V C 1.606 177.753 176.094 0.088 0.000 1.065 168 V CA 1.561 63.900 62.300 0.065 0.000 1.083 168 V CB -0.859 31.004 31.823 0.066 0.000 0.692 168 V HN 0.537 nan 8.190 nan 0.000 0.468 169 A N -0.072 122.790 122.820 0.069 0.000 2.327 169 A HA 0.161 4.481 4.320 0.001 0.000 0.228 169 A C 2.005 179.621 177.584 0.054 0.000 1.275 169 A CA 0.859 52.944 52.037 0.080 0.000 0.875 169 A CB -0.923 18.119 19.000 0.069 0.000 0.925 169 A HN 0.530 nan 8.150 nan 0.000 0.493 170 T N -0.750 113.804 114.554 0.000 0.000 2.803 170 T HA -0.070 4.281 4.350 0.001 0.000 0.269 170 T C 0.155 174.738 174.700 -0.195 0.000 1.052 170 T CA 0.946 62.965 62.100 -0.134 0.000 1.136 170 T CB -0.582 68.132 68.868 -0.257 0.000 0.864 170 T HN 0.297 nan 8.240 nan 0.000 0.467 171 F N 2.590 122.554 119.950 0.024 0.000 2.445 171 F HA 0.485 5.012 4.527 0.000 0.000 0.359 171 F C 0.588 176.395 175.800 0.012 0.000 1.101 171 F CA -0.358 57.651 58.000 0.015 0.000 1.177 171 F CB 0.721 39.725 39.000 0.007 0.000 1.110 171 F HN -0.185 nan 8.300 nan 0.000 0.522 172 K N 1.674 122.175 120.400 0.169 0.000 2.469 172 K HA 0.329 4.649 4.320 0.001 0.000 0.254 172 K C -0.917 175.740 176.600 0.095 0.000 0.939 172 K CA -0.822 55.528 56.287 0.106 0.000 0.812 172 K CB 2.152 34.688 32.500 0.061 0.000 1.301 172 K HN 0.259 nan 8.250 nan 0.000 0.433 173 S N 1.664 117.406 115.700 0.070 0.000 2.642 173 S HA 0.043 4.514 4.470 0.001 0.000 0.309 173 S C 1.540 176.168 174.600 0.047 0.000 1.125 173 S CA -0.478 57.760 58.200 0.064 0.000 1.055 173 S CB -0.262 62.974 63.200 0.060 0.000 1.157 173 S HN 0.449 nan 8.310 nan 0.000 0.513 174 V N 1.516 121.447 119.914 0.029 0.000 2.759 174 V HA -0.092 4.029 4.120 0.001 0.000 0.256 174 V C 1.380 177.442 176.094 -0.053 0.000 1.080 174 V CA 1.328 63.627 62.300 -0.002 0.000 1.101 174 V CB -0.407 31.415 31.823 -0.002 0.000 0.698 174 V HN 0.622 nan 8.190 nan 0.000 0.477 175 N N -0.759 117.892 118.700 -0.082 0.000 2.508 175 N HA 0.103 4.844 4.740 0.001 0.000 0.186 175 N C 1.435 176.652 175.510 -0.489 0.000 1.034 175 N CA 1.384 54.260 53.050 -0.290 0.000 0.885 175 N CB 0.064 38.393 38.487 -0.263 0.000 1.135 175 N HN 0.627 nan 8.380 nan 0.000 0.435 176 Y N 0.318 120.626 120.300 0.013 0.000 2.430 176 Y HA 0.388 4.938 4.550 0.000 0.000 0.248 176 Y C 1.392 177.305 175.900 0.022 0.000 1.108 176 Y CA 0.221 58.331 58.100 0.016 0.000 1.264 176 Y CB 0.690 39.156 38.460 0.011 0.000 1.172 176 Y HN 0.053 nan 8.280 nan 0.000 0.520 177 G N 1.208 110.080 108.800 0.120 0.000 2.728 177 G HA2 -0.164 3.796 3.960 0.001 0.000 0.294 177 G HA3 -0.164 3.796 3.960 0.001 0.000 0.294 177 G C -2.896 172.043 174.900 0.065 0.000 1.342 177 G CA -0.872 44.281 45.100 0.088 0.000 0.866 177 G HN -0.002 nan 8.290 nan 0.000 0.534 178 P HA 0.547 nan 4.420 nan 0.000 0.280 178 P C 0.660 177.936 177.300 -0.040 0.000 1.272 178 P CA -0.582 62.472 63.100 -0.077 0.000 0.819 178 P CB 1.195 32.740 31.700 -0.259 0.000 1.122 179 L N -0.344 120.858 121.223 -0.035 0.000 2.202 179 L HA 0.365 4.706 4.340 0.001 0.000 0.205 179 L C 1.454 178.390 176.870 0.110 0.000 1.083 179 L CA 1.592 56.491 54.840 0.097 0.000 0.790 179 L CB -1.140 41.017 42.059 0.163 0.000 0.942 179 L HN 0.699 nan 8.230 nan 0.000 0.452 180 G N -3.323 105.378 108.800 -0.166 0.000 2.559 180 G HA2 0.443 4.403 3.960 0.001 0.000 0.291 180 G HA3 0.443 4.403 3.960 0.001 0.000 0.291 180 G C -2.103 172.488 174.900 -0.516 0.000 1.424 180 G CA -0.406 44.519 45.100 -0.292 0.000 0.786 180 G HN -0.208 nan 8.290 nan 0.000 0.485 181 Y N -0.754 119.453 120.300 -0.156 0.000 2.462 181 Y HA 0.629 5.179 4.550 0.000 0.000 0.346 181 Y C 0.303 176.140 175.900 -0.106 0.000 0.976 181 Y CA -0.684 57.361 58.100 -0.093 0.000 1.044 181 Y CB 2.341 40.784 38.460 -0.029 0.000 1.230 181 Y HN 0.405 nan 8.280 nan 0.000 0.455 182 I N 3.600 124.210 120.570 0.066 0.000 2.336 182 I HA 0.276 4.446 4.170 0.001 0.000 0.292 182 I C -0.470 175.733 176.117 0.144 0.000 0.991 182 I CA -0.399 60.916 61.300 0.026 0.000 1.227 182 I CB 0.879 38.836 38.000 -0.072 0.000 1.366 182 I HN 0.568 nan 8.210 nan 0.000 0.466 183 H N 7.015 126.118 119.070 0.055 0.000 3.013 183 H HA 0.185 4.741 4.556 0.001 0.000 0.326 183 H C -0.322 175.061 175.328 0.092 0.000 0.973 183 H CA -0.499 55.599 56.048 0.083 0.000 1.369 183 H CB 1.096 30.894 29.762 0.060 0.000 1.598 183 H HN 0.832 nan 8.280 nan 0.000 0.518 184 N N 3.383 121.843 118.700 -0.401 0.000 2.738 184 N HA -0.202 4.539 4.740 0.001 0.000 0.249 184 N C 0.952 176.451 175.510 -0.017 0.000 1.047 184 N CA 1.483 54.394 53.050 -0.232 0.000 0.707 184 N CB -1.072 37.170 38.487 -0.408 0.000 0.937 184 N HN 1.101 nan 8.380 nan 0.000 0.545 185 G N -0.751 108.080 108.800 0.051 0.000 2.166 185 G HA2 -0.362 3.598 3.960 0.001 0.000 0.260 185 G HA3 -0.362 3.598 3.960 0.001 0.000 0.260 185 G C -0.143 174.761 174.900 0.006 0.000 0.986 185 G CA 1.034 46.162 45.100 0.046 0.000 0.683 185 G HN 0.592 nan 8.290 nan 0.000 0.527 186 K N 0.164 120.572 120.400 0.013 0.000 2.358 186 K HA 0.619 4.939 4.320 0.001 0.000 0.260 186 K C 0.237 176.838 176.600 0.002 0.000 0.956 186 K CA -0.790 55.510 56.287 0.021 0.000 0.834 186 K CB 1.740 34.275 32.500 0.057 0.000 1.102 186 K HN 0.231 nan 8.250 nan 0.000 0.431 187 I N 2.047 122.584 120.570 -0.056 0.000 2.325 187 I HA 0.071 4.242 4.170 0.001 0.000 0.291 187 I C -0.122 175.922 176.117 -0.121 0.000 1.019 187 I CA -0.539 60.649 61.300 -0.187 0.000 1.302 187 I CB 0.877 38.611 38.000 -0.444 0.000 1.401 187 I HN 0.559 nan 8.210 nan 0.000 0.485 188 D N 6.832 127.190 120.400 -0.070 0.000 2.468 188 D HA 0.148 4.788 4.640 0.001 0.000 0.218 188 D C -0.921 175.398 176.300 0.031 0.000 1.155 188 D CA -0.184 53.836 54.000 0.033 0.000 0.924 188 D CB 0.119 40.971 40.800 0.086 0.000 1.029 188 D HN 0.153 nan 8.370 nan 0.000 0.515 189 Y N 1.794 122.125 120.300 0.052 0.000 2.336 189 Y HA 0.253 4.803 4.550 0.000 0.000 0.335 189 Y C 1.257 177.181 175.900 0.040 0.000 1.046 189 Y CA 0.018 58.136 58.100 0.030 0.000 1.198 189 Y CB 1.546 40.012 38.460 0.009 0.000 1.182 189 Y HN 0.372 nan 8.280 nan 0.000 0.502 190 Q N 3.276 123.207 119.800 0.219 0.000 2.086 190 Q HA 0.315 4.655 4.340 0.001 0.000 0.220 190 Q C -0.355 175.712 176.000 0.113 0.000 0.792 190 Q CA -0.104 55.784 55.803 0.141 0.000 1.062 190 Q CB 1.088 29.902 28.738 0.126 0.000 1.198 190 Q HN 0.528 nan 8.270 nan 0.000 0.466 191 R N -0.557 120.013 120.500 0.116 0.000 2.712 191 R HA 0.531 4.871 4.340 0.001 0.000 0.272 191 R C -1.143 175.176 176.300 0.031 0.000 1.032 191 R CA -0.433 55.708 56.100 0.069 0.000 0.874 191 R CB 1.641 31.988 30.300 0.078 0.000 1.256 191 R HN -0.067 nan 8.270 nan 0.000 0.468 192 T N 1.515 116.070 114.554 0.003 0.000 2.956 192 T HA 0.531 4.881 4.350 0.001 0.000 0.312 192 T C -2.715 171.980 174.700 -0.009 0.000 1.151 192 T CA -1.360 60.725 62.100 -0.025 0.000 1.024 192 T CB 1.536 70.375 68.868 -0.048 0.000 1.140 192 T HN 0.292 nan 8.240 nan 0.000 0.473 193 P HA 0.351 nan 4.420 nan 0.000 0.268 193 P C 0.041 177.352 177.300 0.017 0.000 1.204 193 P CA -0.271 62.832 63.100 0.005 0.000 0.768 193 P CB 0.714 32.437 31.700 0.037 0.000 0.842 194 A N 3.712 126.498 122.820 -0.056 0.000 2.044 194 A HA 0.035 4.356 4.320 0.001 0.000 0.213 194 A C 1.078 178.615 177.584 -0.078 0.000 1.169 194 A CA 0.323 52.318 52.037 -0.071 0.000 0.724 194 A CB -0.134 18.803 19.000 -0.104 0.000 0.840 194 A HN 0.387 nan 8.150 nan 0.000 0.463 195 R N 1.419 121.879 120.500 -0.067 0.000 2.590 195 R HA 0.169 4.509 4.340 0.001 0.000 0.274 195 R C -0.495 175.791 176.300 -0.023 0.000 1.061 195 R CA 0.016 56.075 56.100 -0.068 0.000 1.081 195 R CB 0.300 30.581 30.300 -0.031 0.000 0.984 195 R HN 0.330 nan 8.270 nan 0.000 0.448 196 K N 3.512 123.840 120.400 -0.120 0.000 2.436 196 K HA 0.006 4.327 4.320 0.001 0.000 0.275 196 K C 0.429 177.112 176.600 0.138 0.000 0.999 196 K CA 0.553 56.778 56.287 -0.103 0.000 0.980 196 K CB 0.310 32.738 32.500 -0.120 0.000 0.919 196 K HN 0.707 nan 8.250 nan 0.000 0.484 197 H N -0.728 118.411 119.070 0.115 0.000 2.966 197 H HA 0.239 4.795 4.556 0.001 0.000 0.330 197 H C 0.541 175.877 175.328 0.013 0.000 1.292 197 H CA -0.368 55.724 56.048 0.073 0.000 1.127 197 H CB 0.714 30.493 29.762 0.027 0.000 1.863 197 H HN 0.738 nan 8.280 nan 0.000 0.543 198 T N -0.279 114.391 114.554 0.192 0.000 13.082 198 T HA -0.413 3.937 4.350 0.001 0.000 0.408 198 T C 1.821 176.524 174.700 0.004 0.000 1.453 198 T CA 3.546 65.693 62.100 0.079 0.000 2.302 198 T CB -2.277 66.674 68.868 0.140 0.000 2.735 198 T HN 1.102 nan 8.240 nan 0.000 0.568 199 S N 1.733 117.436 115.700 0.004 0.000 2.515 199 S HA 0.069 4.540 4.470 0.001 0.000 0.231 199 S C 1.207 175.773 174.600 -0.058 0.000 0.987 199 S CA 1.148 59.328 58.200 -0.034 0.000 0.936 199 S CB -0.246 62.939 63.200 -0.025 0.000 0.766 199 S HN 0.734 nan 8.310 nan 0.000 0.528 200 D N 2.098 122.457 120.400 -0.069 0.000 2.339 200 D HA 0.111 4.752 4.640 0.001 0.000 0.217 200 D C 1.016 177.311 176.300 -0.008 0.000 1.050 200 D CA 0.597 54.559 54.000 -0.062 0.000 0.856 200 D CB 0.200 40.940 40.800 -0.101 0.000 0.922 200 D HN 0.654 nan 8.370 nan 0.000 0.518 201 T N -1.513 113.008 114.554 -0.056 0.000 2.934 201 T HA 0.369 4.720 4.350 0.001 0.000 0.283 201 T C -1.970 172.503 174.700 -0.379 0.000 1.005 201 T CA -1.600 60.369 62.100 -0.218 0.000 1.041 201 T CB 2.698 71.439 68.868 -0.212 0.000 1.042 201 T HN -0.230 nan 8.240 nan 0.000 0.505 202 P HA 0.206 nan 4.420 nan 0.000 0.255 202 P C -0.356 176.539 177.300 -0.675 0.000 1.248 202 P CA -0.276 62.449 63.100 -0.625 0.000 0.807 202 P CB -0.122 31.185 31.700 -0.655 0.000 1.150 203 F N 1.400 121.190 119.950 -0.265 0.000 2.412 203 F HA 0.408 4.935 4.527 0.000 0.000 0.348 203 F C 0.751 176.433 175.800 -0.197 0.000 1.102 203 F CA -0.279 57.576 58.000 -0.241 0.000 1.196 203 F CB 0.298 39.105 39.000 -0.322 0.000 1.144 203 F HN -0.183 nan 8.300 nan 0.000 0.541 204 D N 1.519 121.934 120.400 0.025 0.000 2.602 204 D HA 0.369 5.009 4.640 0.001 0.000 0.245 204 D C -0.008 176.298 176.300 0.010 0.000 1.325 204 D CA -0.510 53.480 54.000 -0.016 0.000 0.952 204 D CB 1.527 42.308 40.800 -0.032 0.000 1.317 204 D HN 0.303 nan 8.370 nan 0.000 0.577 205 V N 1.739 121.657 119.914 0.007 0.000 3.621 205 V HA 0.137 4.257 4.120 0.001 0.000 0.285 205 V C 1.896 178.022 176.094 0.054 0.000 1.346 205 V CA 0.719 63.054 62.300 0.058 0.000 1.104 205 V CB -0.237 31.658 31.823 0.120 0.000 0.913 205 V HN 0.526 nan 8.190 nan 0.000 0.432 206 S N 1.700 117.416 115.700 0.026 0.000 2.372 206 S HA -0.294 4.177 4.470 0.001 0.000 0.227 206 S C 1.797 176.411 174.600 0.024 0.000 1.044 206 S CA 2.142 60.354 58.200 0.020 0.000 1.050 206 S CB -0.496 62.706 63.200 0.004 0.000 0.901 206 S HN 0.528 nan 8.310 nan 0.000 0.447 207 K N 0.184 120.598 120.400 0.022 0.000 2.404 207 K HA 0.475 4.795 4.320 0.001 0.000 0.194 207 K C -0.449 176.168 176.600 0.029 0.000 1.023 207 K CA -0.206 56.093 56.287 0.021 0.000 1.094 207 K CB -0.165 32.343 32.500 0.014 0.000 0.841 207 K HN 0.310 nan 8.250 nan 0.000 0.523 208 L N 0.330 121.578 121.223 0.042 0.000 2.375 208 L HA 0.240 4.580 4.340 0.001 0.000 0.271 208 L C 0.595 177.493 176.870 0.046 0.000 1.107 208 L CA 0.605 55.474 54.840 0.049 0.000 0.806 208 L CB 1.162 43.264 42.059 0.072 0.000 1.146 208 L HN 0.168 nan 8.230 nan 0.000 0.447 209 N N 0.198 118.918 118.700 0.033 0.000 2.166 209 N HA 0.208 4.948 4.740 0.001 0.000 0.213 209 N C -0.704 174.813 175.510 0.012 0.000 1.222 209 N CA -0.096 52.967 53.050 0.022 0.000 0.900 209 N CB 1.088 39.582 38.487 0.011 0.000 1.055 209 N HN 0.609 nan 8.380 nan 0.000 0.515 210 E N 0.342 120.552 120.200 0.018 0.000 2.429 210 E HA 0.495 4.845 4.350 0.001 0.000 0.276 210 E C -1.791 174.827 176.600 0.030 0.000 0.953 210 E CA -0.773 55.630 56.400 0.005 0.000 0.787 210 E CB 2.524 32.217 29.700 -0.012 0.000 1.307 210 E HN -0.169 nan 8.360 nan 0.000 0.458 211 L N 1.581 122.814 121.223 0.017 0.000 2.371 211 L HA 0.545 4.886 4.340 0.001 0.000 0.262 211 L C -2.600 174.274 176.870 0.006 0.000 1.006 211 L CA -2.062 52.808 54.840 0.050 0.000 0.818 211 L CB 1.690 43.805 42.059 0.093 0.000 1.354 211 L HN 0.345 nan 8.230 nan 0.000 0.415 212 P HA 0.110 nan 4.420 nan 0.000 0.267 212 P C -1.361 175.905 177.300 -0.057 0.000 1.200 212 P CA -0.107 62.980 63.100 -0.022 0.000 0.772 212 P CB 0.194 31.902 31.700 0.014 0.000 0.855 213 K N 1.323 121.622 120.400 -0.168 0.000 2.310 213 K HA 0.378 4.698 4.320 0.001 0.000 0.290 213 K C -0.717 175.806 176.600 -0.129 0.000 1.077 213 K CA -0.439 55.647 56.287 -0.336 0.000 0.922 213 K CB 0.446 32.427 32.500 -0.864 0.000 1.057 213 K HN 0.169 nan 8.250 nan 0.000 0.479 214 V N 2.152 122.151 119.914 0.141 0.000 2.588 214 V HA 0.528 4.648 4.120 0.001 0.000 0.304 214 V C 0.353 176.662 176.094 0.359 0.000 1.042 214 V CA -0.933 61.543 62.300 0.293 0.000 0.877 214 V CB 1.920 33.852 31.823 0.182 0.000 0.996 214 V HN 0.919 nan 8.190 nan 0.000 0.425 215 G N 3.583 112.550 108.800 0.280 0.000 2.568 215 G HA2 0.853 4.813 3.960 0.001 0.000 0.313 215 G HA3 0.853 4.813 3.960 0.001 0.000 0.313 215 G C -1.200 173.719 174.900 0.032 0.000 1.227 215 G CA -0.709 44.419 45.100 0.046 0.000 0.979 215 G HN 0.586 nan 8.290 nan 0.000 0.486 216 I N 0.416 120.992 120.570 0.010 0.000 2.498 216 I HA 0.429 4.600 4.170 0.001 0.000 0.290 216 I C -0.237 175.900 176.117 0.032 0.000 1.032 216 I CA -1.133 60.189 61.300 0.037 0.000 1.073 216 I CB 2.208 40.252 38.000 0.073 0.000 1.251 216 I HN 0.401 nan 8.210 nan 0.000 0.426 217 V N 3.084 123.023 119.914 0.041 0.000 2.715 217 V HA 0.542 4.663 4.120 0.001 0.000 0.310 217 V C -1.383 174.808 176.094 0.162 0.000 1.054 217 V CA -0.701 61.644 62.300 0.074 0.000 0.928 217 V CB 1.923 33.757 31.823 0.018 0.000 1.007 217 V HN 0.596 nan 8.190 nan 0.000 0.437 218 Y N 3.159 123.494 120.300 0.059 0.000 2.361 218 Y HA 0.559 5.110 4.550 0.001 0.000 0.332 218 Y C 0.343 176.359 175.900 0.193 0.000 1.101 218 Y CA -0.799 57.369 58.100 0.113 0.000 1.137 218 Y CB 1.679 40.204 38.460 0.108 0.000 1.207 218 Y HN 0.806 nan 8.280 nan 0.000 0.463 219 N N 4.851 123.453 118.700 -0.164 0.000 2.405 219 N HA 0.363 5.104 4.740 0.001 0.000 0.299 219 N C -1.652 173.807 175.510 -0.086 0.000 1.075 219 N CA -0.224 52.733 53.050 -0.157 0.000 0.884 219 N CB 2.215 40.610 38.487 -0.152 0.000 1.194 219 N HN 0.649 nan 8.380 nan 0.000 0.491 220 Y N -1.934 118.270 120.300 -0.160 0.000 2.779 220 Y HA 0.583 5.133 4.550 0.001 0.000 0.340 220 Y C -0.929 174.885 175.900 -0.143 0.000 1.252 220 Y CA -1.599 56.433 58.100 -0.114 0.000 1.072 220 Y CB 0.111 38.550 38.460 -0.034 0.000 1.343 220 Y HN 0.466 nan 8.280 nan 0.000 0.450 221 A N 1.575 124.359 122.820 -0.059 0.000 2.546 221 A HA 0.235 4.556 4.320 0.001 0.000 0.243 221 A C 0.636 177.991 177.584 -0.381 0.000 1.063 221 A CA 0.844 52.825 52.037 -0.094 0.000 0.757 221 A CB -1.098 17.930 19.000 0.047 0.000 0.991 221 A HN 1.141 nan 8.150 nan 0.000 0.503 222 N N -0.948 117.365 118.700 -0.645 0.000 2.725 222 N HA -0.171 4.569 4.740 0.001 0.000 0.249 222 N C 0.194 175.132 175.510 -0.954 0.000 1.103 222 N CA 0.482 53.111 53.050 -0.701 0.000 0.707 222 N CB -1.109 37.267 38.487 -0.185 0.000 1.043 222 N HN 1.264 nan 8.380 nan 0.000 0.553 223 A N 0.037 121.870 122.820 -1.645 0.000 2.498 223 A HA 0.390 4.710 4.320 0.001 0.000 0.239 223 A C 0.740 177.951 177.584 -0.622 0.000 1.068 223 A CA 0.619 51.785 52.037 -1.451 0.000 0.766 223 A CB 0.603 18.803 19.000 -1.332 0.000 1.003 223 A HN 0.433 nan 8.150 nan 0.000 0.497 224 S N 0.018 115.577 115.700 -0.234 0.000 2.601 224 S HA 0.324 4.794 4.470 0.001 0.000 0.271 224 S C 0.688 175.275 174.600 -0.022 0.000 1.305 224 S CA 0.023 58.190 58.200 -0.055 0.000 1.022 224 S CB 0.656 63.873 63.200 0.027 0.000 0.940 224 S HN 0.741 nan 8.310 nan 0.000 0.525 225 D N 3.336 123.744 120.400 0.013 0.000 2.379 225 D HA -0.000 4.640 4.640 0.001 0.000 0.208 225 D C 1.639 177.951 176.300 0.020 0.000 1.065 225 D CA -0.034 53.982 54.000 0.027 0.000 0.848 225 D CB -0.266 40.563 40.800 0.048 0.000 0.949 225 D HN 0.381 nan 8.370 nan 0.000 0.509 226 L N 1.034 122.269 121.223 0.019 0.000 2.021 226 L HA -0.083 4.257 4.340 0.001 0.000 0.215 226 L C -0.419 176.451 176.870 0.000 0.000 1.074 226 L CA 1.945 56.792 54.840 0.012 0.000 0.760 226 L CB -1.903 40.165 42.059 0.015 0.000 0.889 226 L HN 0.115 nan 8.230 nan 0.000 0.433 227 P HA -0.114 nan 4.420 nan 0.000 0.217 227 P C 1.500 178.777 177.300 -0.038 0.000 1.150 227 P CA 1.785 64.875 63.100 -0.017 0.000 0.832 227 P CB -0.016 31.691 31.700 0.011 0.000 0.787 228 A N -0.310 122.498 122.820 -0.019 0.000 1.897 228 A HA -0.154 4.167 4.320 0.001 0.000 0.215 228 A C 2.086 179.655 177.584 -0.025 0.000 1.181 228 A CA 1.500 53.518 52.037 -0.031 0.000 0.620 228 A CB -0.949 18.039 19.000 -0.019 0.000 0.821 228 A HN 0.067 nan 8.150 nan 0.000 0.443 229 K N -0.006 120.391 120.400 -0.006 0.000 2.032 229 K HA -0.113 4.207 4.320 0.001 0.000 0.209 229 K C 2.271 178.866 176.600 -0.008 0.000 1.048 229 K CA 1.306 57.596 56.287 0.005 0.000 0.927 229 K CB -0.396 32.112 32.500 0.014 0.000 0.712 229 K HN 0.424 nan 8.250 nan 0.000 0.441 230 A N 1.217 124.022 122.820 -0.026 0.000 1.948 230 A HA -0.190 4.130 4.320 0.001 0.000 0.220 230 A C 2.097 179.636 177.584 -0.075 0.000 1.177 230 A CA 1.551 53.564 52.037 -0.040 0.000 0.636 230 A CB -0.706 18.266 19.000 -0.048 0.000 0.815 230 A HN 0.201 nan 8.150 nan 0.000 0.449 231 L N -0.926 120.204 121.223 -0.154 0.000 2.179 231 L HA -0.089 4.251 4.340 0.001 0.000 0.208 231 L C 2.456 179.334 176.870 0.012 0.000 1.096 231 L CA 0.609 55.271 54.840 -0.297 0.000 0.779 231 L CB -0.515 41.214 42.059 -0.550 0.000 0.922 231 L HN 0.228 nan 8.230 nan 0.000 0.443 232 V N -0.058 119.869 119.914 0.021 0.000 2.261 232 V HA -0.287 3.833 4.120 0.001 0.000 0.246 232 V C 2.083 178.229 176.094 0.087 0.000 1.047 232 V CA 2.000 64.345 62.300 0.075 0.000 1.015 232 V CB -0.518 31.336 31.823 0.051 0.000 0.642 232 V HN 0.386 nan 8.190 nan 0.000 0.446 233 D N 0.712 121.147 120.400 0.059 0.000 2.149 233 D HA -0.132 4.508 4.640 0.001 0.000 0.198 233 D C 1.946 178.294 176.300 0.080 0.000 0.990 233 D CA 1.676 55.710 54.000 0.056 0.000 0.839 233 D CB -0.327 40.494 40.800 0.036 0.000 0.948 233 D HN 0.473 nan 8.370 nan 0.000 0.460 234 A N -0.376 122.514 122.820 0.118 0.000 2.238 234 A HA 0.404 4.724 4.320 0.001 0.000 0.208 234 A C 1.584 179.282 177.584 0.191 0.000 1.177 234 A CA 0.867 53.004 52.037 0.167 0.000 0.804 234 A CB -0.466 18.682 19.000 0.247 0.000 0.823 234 A HN 0.242 nan 8.150 nan 0.000 0.482 235 G N -1.446 107.458 108.800 0.173 0.000 2.272 235 G HA2 -0.292 3.668 3.960 0.001 0.000 0.280 235 G HA3 -0.292 3.668 3.960 0.001 0.000 0.280 235 G C -0.119 174.854 174.900 0.121 0.000 1.067 235 G CA 0.108 45.283 45.100 0.125 0.000 0.902 235 G HN 0.383 nan 8.290 nan 0.000 0.500 236 Y N 0.586 120.898 120.300 0.020 0.000 2.597 236 Y HA 0.118 4.669 4.550 0.000 0.000 0.336 236 Y C 1.853 177.771 175.900 0.029 0.000 1.216 236 Y CA 0.340 58.453 58.100 0.022 0.000 1.463 236 Y CB 0.575 39.047 38.460 0.021 0.000 1.303 236 Y HN 0.280 nan 8.280 nan 0.000 0.576 237 D N 1.536 121.932 120.400 -0.006 0.000 2.149 237 D HA 0.014 4.655 4.640 0.001 0.000 0.201 237 D C 0.727 177.084 176.300 0.095 0.000 0.972 237 D CA 1.340 55.360 54.000 0.033 0.000 0.835 237 D CB 0.283 41.076 40.800 -0.011 0.000 0.966 237 D HN 0.649 nan 8.370 nan 0.000 0.476 238 G N -0.209 108.679 108.800 0.146 0.000 2.690 238 G HA2 0.601 4.561 3.960 0.001 0.000 0.293 238 G HA3 0.601 4.561 3.960 0.001 0.000 0.293 238 G C -1.352 173.650 174.900 0.169 0.000 1.399 238 G CA -0.597 44.589 45.100 0.142 0.000 0.890 238 G HN -0.016 nan 8.290 nan 0.000 0.485 239 I N 0.775 121.399 120.570 0.090 0.000 2.533 239 I HA 0.385 4.555 4.170 0.001 0.000 0.290 239 I C -0.663 175.452 176.117 -0.004 0.000 1.056 239 I CA -1.106 60.218 61.300 0.040 0.000 1.057 239 I CB 2.401 40.397 38.000 -0.007 0.000 1.240 239 I HN 0.106 nan 8.210 nan 0.000 0.423 240 V N 4.405 124.328 119.914 0.014 0.000 2.370 240 V HA 0.276 4.396 4.120 0.001 0.000 0.283 240 V C 0.231 176.306 176.094 -0.030 0.000 1.023 240 V CA -0.427 61.875 62.300 0.003 0.000 0.857 240 V CB 1.718 33.585 31.823 0.073 0.000 0.985 240 V HN 0.806 nan 8.190 nan 0.000 0.443 241 S N 4.714 120.357 115.700 -0.095 0.000 2.438 241 S HA 0.613 5.084 4.470 0.001 0.000 0.293 241 S C 0.290 174.851 174.600 -0.066 0.000 1.141 241 S CA -0.312 57.823 58.200 -0.109 0.000 1.080 241 S CB 0.958 64.028 63.200 -0.217 0.000 0.978 241 S HN 1.057 nan 8.310 nan 0.000 0.479 242 A N 5.118 127.927 122.820 -0.018 0.000 2.807 242 A HA 0.588 4.909 4.320 0.001 0.000 0.307 242 A C 0.936 178.438 177.584 -0.137 0.000 1.532 242 A CA -0.246 51.782 52.037 -0.014 0.000 1.215 242 A CB -0.834 18.250 19.000 0.139 0.000 1.127 242 A HN 1.023 nan 8.150 nan 0.000 0.543 243 G N 0.491 109.221 108.800 -0.116 0.000 2.621 243 G HA2 0.481 4.441 3.960 0.001 0.000 0.271 243 G HA3 0.481 4.441 3.960 0.001 0.000 0.271 243 G C 0.295 175.113 174.900 -0.137 0.000 1.236 243 G CA 0.206 45.228 45.100 -0.131 0.000 0.958 243 G HN 1.447 nan 8.290 nan 0.000 0.512 244 V N -1.533 118.320 119.914 -0.101 0.000 2.716 244 V HA 0.832 4.952 4.120 0.001 0.000 0.304 244 V C 1.211 177.284 176.094 -0.035 0.000 1.053 244 V CA 0.288 62.545 62.300 -0.073 0.000 0.984 244 V CB 0.385 32.183 31.823 -0.043 0.000 1.021 244 V HN 2.264 nan 8.190 nan 0.000 0.467 245 G N 2.873 111.660 108.800 -0.021 0.000 2.594 245 G HA2 -0.382 3.579 3.960 0.001 0.000 0.297 245 G HA3 -0.382 3.579 3.960 0.001 0.000 0.297 245 G C 0.401 175.298 174.900 -0.006 0.000 1.273 245 G CA 0.696 45.793 45.100 -0.006 0.000 0.974 245 G HN 1.555 nan 8.290 nan 0.000 0.552 246 N N 2.721 121.423 118.700 0.004 0.000 3.193 246 N HA 0.400 5.140 4.740 0.001 0.000 0.312 246 N C 1.314 176.826 175.510 0.003 0.000 1.261 246 N CA 1.571 54.626 53.050 0.008 0.000 1.208 246 N CB -1.185 37.313 38.487 0.018 0.000 1.471 246 N HN 2.062 nan 8.380 nan 0.000 0.548 247 G N 1.348 110.139 108.800 -0.016 0.000 2.295 247 G HA2 -0.285 3.675 3.960 0.001 0.000 0.287 247 G HA3 -0.285 3.675 3.960 0.001 0.000 0.287 247 G C -0.262 174.607 174.900 -0.052 0.000 1.055 247 G CA -0.240 44.834 45.100 -0.042 0.000 0.922 247 G HN 0.543 nan 8.290 nan 0.000 0.503 248 N N -0.813 117.868 118.700 -0.030 0.000 2.515 248 N HA 0.682 5.422 4.740 0.001 0.000 0.279 248 N C 0.175 175.668 175.510 -0.028 0.000 1.164 248 N CA -0.129 52.919 53.050 -0.003 0.000 0.982 248 N CB 1.341 39.846 38.487 0.030 0.000 1.170 248 N HN 0.242 nan 8.380 nan 0.000 0.474 249 L N 1.352 122.584 121.223 0.015 0.000 2.362 249 L HA 0.366 4.706 4.340 0.001 0.000 0.271 249 L C -0.231 176.710 176.870 0.117 0.000 1.002 249 L CA -0.890 53.962 54.840 0.019 0.000 0.818 249 L CB 1.022 43.023 42.059 -0.096 0.000 1.298 249 L HN 0.421 nan 8.230 nan 0.000 0.420 250 Y N 2.300 122.572 120.300 -0.046 0.000 2.411 250 Y HA 0.002 4.552 4.550 0.001 0.000 0.333 250 Y C 1.629 177.542 175.900 0.021 0.000 1.186 250 Y CA 0.182 58.252 58.100 -0.050 0.000 1.381 250 Y CB 0.792 39.161 38.460 -0.151 0.000 1.273 250 Y HN 0.708 nan 8.280 nan 0.000 0.546 251 K N 1.864 121.953 120.400 -0.518 0.000 2.023 251 K HA -0.324 3.996 4.320 0.001 0.000 0.227 251 K C 2.022 178.582 176.600 -0.065 0.000 1.054 251 K CA 2.716 58.805 56.287 -0.330 0.000 0.977 251 K CB -0.495 31.684 32.500 -0.535 0.000 0.733 251 K HN 0.862 nan 8.250 nan 0.000 0.451 252 S N 0.118 115.827 115.700 0.015 0.000 2.368 252 S HA -0.179 4.291 4.470 0.001 0.000 0.226 252 S C 2.028 176.703 174.600 0.126 0.000 1.044 252 S CA 1.819 60.089 58.200 0.117 0.000 1.062 252 S CB -0.411 62.912 63.200 0.205 0.000 0.931 252 S HN 0.278 nan 8.310 nan 0.000 0.440 253 V N 1.277 121.287 119.914 0.158 0.000 2.295 253 V HA -0.171 3.950 4.120 0.001 0.000 0.246 253 V C 1.924 178.069 176.094 0.085 0.000 1.049 253 V CA 1.945 64.298 62.300 0.087 0.000 1.024 253 V CB -0.899 30.959 31.823 0.058 0.000 0.648 253 V HN 0.421 nan 8.190 nan 0.000 0.447 254 F N 1.776 121.704 119.950 -0.035 0.000 2.065 254 F HA -0.235 4.293 4.527 0.000 0.000 0.298 254 F C 2.239 178.031 175.800 -0.013 0.000 1.112 254 F CA 2.066 60.038 58.000 -0.047 0.000 1.212 254 F CB -0.704 38.241 39.000 -0.091 0.000 0.975 254 F HN 0.236 nan 8.300 nan 0.000 0.476 255 D N -0.495 120.105 120.400 0.333 0.000 2.103 255 D HA -0.186 4.454 4.640 0.001 0.000 0.190 255 D C 2.280 178.677 176.300 0.163 0.000 0.997 255 D CA 2.409 56.530 54.000 0.200 0.000 0.833 255 D CB -1.012 39.843 40.800 0.092 0.000 0.961 255 D HN 0.271 nan 8.370 nan 0.000 0.447 256 T N 1.276 115.899 114.554 0.116 0.000 2.759 256 T HA -0.104 4.246 4.350 0.001 0.000 0.269 256 T C 2.159 176.914 174.700 0.092 0.000 1.042 256 T CA 0.707 62.858 62.100 0.085 0.000 1.140 256 T CB -0.212 68.688 68.868 0.054 0.000 0.864 256 T HN 0.144 nan 8.240 nan 0.000 0.455 257 L N 0.380 121.653 121.223 0.082 0.000 2.162 257 L HA 0.122 4.462 4.340 0.001 0.000 0.205 257 L C 3.086 180.131 176.870 0.291 0.000 1.086 257 L CA 0.781 55.666 54.840 0.076 0.000 0.778 257 L CB -0.725 41.228 42.059 -0.176 0.000 0.928 257 L HN 0.213 nan 8.230 nan 0.000 0.446 258 A N 0.141 123.168 122.820 0.346 0.000 1.883 258 A HA -0.215 4.105 4.320 0.001 0.000 0.217 258 A C 2.386 180.110 177.584 0.234 0.000 1.186 258 A CA 2.486 54.708 52.037 0.307 0.000 0.624 258 A CB -0.954 18.214 19.000 0.279 0.000 0.822 258 A HN 0.339 nan 8.150 nan 0.000 0.444 259 T N 0.190 114.857 114.554 0.189 0.000 2.622 259 T HA -0.083 4.267 4.350 0.001 0.000 0.266 259 T C 2.272 177.046 174.700 0.122 0.000 1.047 259 T CA 2.067 64.248 62.100 0.134 0.000 1.159 259 T CB -0.639 68.293 68.868 0.106 0.000 0.863 259 T HN 0.647 nan 8.240 nan 0.000 0.422 260 A N 1.581 124.475 122.820 0.124 0.000 1.884 260 A HA -0.057 4.263 4.320 0.001 0.000 0.219 260 A C 2.652 180.311 177.584 0.126 0.000 1.197 260 A CA 2.444 54.547 52.037 0.110 0.000 0.637 260 A CB -1.355 17.703 19.000 0.097 0.000 0.827 260 A HN 0.557 nan 8.150 nan 0.000 0.450 261 A N -0.266 122.661 122.820 0.178 0.000 1.883 261 A HA -0.241 4.079 4.320 0.001 0.000 0.217 261 A C 2.151 179.807 177.584 0.120 0.000 1.186 261 A CA 2.344 54.492 52.037 0.185 0.000 0.624 261 A CB -0.605 18.574 19.000 0.299 0.000 0.822 261 A HN 0.626 nan 8.150 nan 0.000 0.444 262 K N -0.345 120.122 120.400 0.111 0.000 2.074 262 K HA -0.188 4.133 4.320 0.001 0.000 0.209 262 K C 1.337 177.975 176.600 0.063 0.000 1.048 262 K CA 1.987 58.318 56.287 0.075 0.000 0.926 262 K CB -0.364 32.183 32.500 0.077 0.000 0.713 262 K HN 0.596 nan 8.250 nan 0.000 0.444 263 T N -3.227 111.369 114.554 0.071 0.000 3.273 263 T HA 0.385 4.736 4.350 0.001 0.000 0.254 263 T C 0.915 175.651 174.700 0.060 0.000 1.002 263 T CA 0.101 62.237 62.100 0.059 0.000 0.913 263 T CB 0.639 69.541 68.868 0.056 0.000 1.056 263 T HN 0.466 nan 8.240 nan 0.000 0.576 264 G N 0.863 109.702 108.800 0.065 0.000 2.284 264 G HA2 -0.225 3.736 3.960 0.001 0.000 0.216 264 G HA3 -0.225 3.736 3.960 0.001 0.000 0.216 264 G C 0.265 175.209 174.900 0.074 0.000 1.009 264 G CA -0.232 44.907 45.100 0.064 0.000 0.625 264 G HN 0.660 nan 8.290 nan 0.000 0.501 265 T N 2.519 117.124 114.554 0.085 0.000 2.817 265 T HA 0.525 4.875 4.350 0.001 0.000 0.295 265 T C 0.727 175.485 174.700 0.097 0.000 0.958 265 T CA 0.651 62.806 62.100 0.093 0.000 1.157 265 T CB 1.325 70.252 68.868 0.098 0.000 0.898 265 T HN 1.342 nan 8.240 nan 0.000 0.536 266 A N 3.564 126.439 122.820 0.091 0.000 2.454 266 A HA 0.484 4.804 4.320 0.001 0.000 0.260 266 A C 0.328 177.950 177.584 0.063 0.000 1.106 266 A CA -0.580 51.508 52.037 0.086 0.000 0.780 266 A CB 0.142 19.195 19.000 0.088 0.000 1.044 266 A HN 0.819 nan 8.150 nan 0.000 0.498 267 V N 4.602 124.548 119.914 0.052 0.000 2.409 267 V HA 0.647 4.767 4.120 0.001 0.000 0.291 267 V C -0.734 175.280 176.094 -0.134 0.000 1.020 267 V CA -0.428 61.839 62.300 -0.055 0.000 0.848 267 V CB 1.342 33.080 31.823 -0.141 0.000 0.990 267 V HN 0.629 nan 8.190 nan 0.000 0.430 268 V N 7.692 127.496 119.914 -0.183 0.000 2.398 268 V HA 0.581 4.701 4.120 0.001 0.000 0.286 268 V C 0.310 176.253 176.094 -0.252 0.000 1.026 268 V CA -0.685 61.471 62.300 -0.241 0.000 0.868 268 V CB 1.726 33.409 31.823 -0.234 0.000 0.982 268 V HN 0.913 nan 8.190 nan 0.000 0.443 269 R N 2.760 123.104 120.500 -0.260 0.000 2.221 269 R HA 0.612 4.952 4.340 0.001 0.000 0.327 269 R C 0.003 176.231 176.300 -0.120 0.000 1.033 269 R CA -0.005 55.956 56.100 -0.231 0.000 0.887 269 R CB 1.557 31.719 30.300 -0.229 0.000 1.057 269 R HN 0.759 nan 8.270 nan 0.000 0.455 270 S N 1.197 116.846 115.700 -0.086 0.000 2.921 270 S HA 0.626 5.096 4.470 0.001 0.000 0.315 270 S C -1.076 173.507 174.600 -0.028 0.000 1.087 270 S CA -0.574 57.616 58.200 -0.018 0.000 0.877 270 S CB 1.873 65.093 63.200 0.033 0.000 1.340 270 S HN 0.445 nan 8.310 nan 0.000 0.622 271 S N -0.884 114.815 115.700 -0.001 0.000 2.533 271 S HA 0.376 4.846 4.470 0.001 0.000 0.271 271 S C 0.243 174.846 174.600 0.006 0.000 1.143 271 S CA -0.559 57.631 58.200 -0.017 0.000 0.891 271 S CB 1.261 64.456 63.200 -0.009 0.000 1.105 271 S HN 0.807 nan 8.310 nan 0.000 0.468 272 R N 2.048 122.529 120.500 -0.031 0.000 2.285 272 R HA 0.169 4.509 4.340 0.001 0.000 0.213 272 R C 0.158 176.483 176.300 0.041 0.000 1.068 272 R CA 0.566 56.676 56.100 0.018 0.000 1.004 272 R CB -0.664 29.552 30.300 -0.140 0.000 0.873 272 R HN 0.308 nan 8.270 nan 0.000 0.467 273 V N 3.841 123.762 119.914 0.013 0.000 2.508 273 V HA 0.059 4.179 4.120 0.001 0.000 0.281 273 V C -1.024 175.084 176.094 0.023 0.000 1.041 273 V CA -1.399 60.911 62.300 0.016 0.000 1.016 273 V CB 1.366 33.191 31.823 0.004 0.000 0.984 273 V HN 0.230 nan 8.190 nan 0.000 0.478 274 P HA -0.067 nan 4.420 nan 0.000 0.217 274 P C 0.599 177.904 177.300 0.010 0.000 1.150 274 P CA 1.209 64.321 63.100 0.019 0.000 0.832 274 P CB 0.109 31.816 31.700 0.012 0.000 0.787 275 T N -4.831 109.723 114.554 0.000 0.000 2.910 275 T HA 0.634 4.984 4.350 0.001 0.000 0.287 275 T C 0.239 174.930 174.700 -0.015 0.000 1.050 275 T CA -0.086 62.005 62.100 -0.014 0.000 1.011 275 T CB 1.626 70.477 68.868 -0.028 0.000 1.195 275 T HN 0.358 nan 8.240 nan 0.000 0.540 276 G N -0.181 108.600 108.800 -0.032 0.000 2.787 276 G HA2 0.414 4.374 3.960 0.001 0.000 0.685 276 G HA3 0.414 4.374 3.960 0.001 0.000 0.685 276 G C -0.113 174.792 174.900 0.008 0.000 1.437 276 G CA -0.373 44.714 45.100 -0.022 0.000 0.872 276 G HN 1.654 nan 8.290 nan 0.000 0.566 277 A N 0.514 123.347 122.820 0.023 0.000 2.310 277 A HA 0.805 5.125 4.320 0.001 0.000 0.299 277 A C 0.718 178.327 177.584 0.042 0.000 1.147 277 A CA 0.581 52.647 52.037 0.049 0.000 0.818 277 A CB 0.828 19.867 19.000 0.066 0.000 1.096 277 A HN 1.532 nan 8.150 nan 0.000 0.495 278 T N 2.748 117.331 114.554 0.048 0.000 2.739 278 T HA 0.444 4.795 4.350 0.001 0.000 0.298 278 T C 0.679 175.405 174.700 0.044 0.000 0.929 278 T CA 0.273 62.392 62.100 0.033 0.000 1.014 278 T CB -0.131 68.746 68.868 0.015 0.000 0.914 278 T HN 0.897 nan 8.240 nan 0.000 0.509 279 T N 1.740 116.319 114.554 0.041 0.000 2.944 279 T HA 0.550 4.901 4.350 0.001 0.000 0.284 279 T C 0.119 174.849 174.700 0.049 0.000 1.010 279 T CA -1.106 61.023 62.100 0.049 0.000 1.025 279 T CB 1.167 70.062 68.868 0.045 0.000 1.079 279 T HN 0.577 nan 8.240 nan 0.000 0.516 280 Q N 0.296 120.128 119.800 0.054 0.000 2.199 280 Q HA 0.417 4.758 4.340 0.001 0.000 0.205 280 Q C -0.610 175.423 176.000 0.054 0.000 1.001 280 Q CA -0.366 55.472 55.803 0.059 0.000 1.019 280 Q CB 0.116 28.891 28.738 0.060 0.000 1.132 280 Q HN 0.951 nan 8.270 nan 0.000 0.530 281 D N -3.153 117.280 120.400 0.056 0.000 2.907 281 D HA -0.214 4.427 4.640 0.001 0.000 0.226 281 D C -0.502 175.826 176.300 0.047 0.000 1.141 281 D CA 1.161 55.189 54.000 0.047 0.000 0.779 281 D CB -1.533 39.290 40.800 0.039 0.000 1.095 281 D HN 0.726 nan 8.370 nan 0.000 0.430 282 A N -0.036 122.818 122.820 0.056 0.000 3.708 282 A HA 0.677 4.998 4.320 0.001 0.000 0.178 282 A C 1.051 178.673 177.584 0.064 0.000 1.050 282 A CA -0.044 52.024 52.037 0.053 0.000 1.245 282 A CB 0.256 19.286 19.000 0.050 0.000 1.600 282 A HN 0.090 nan 8.150 nan 0.000 0.697 283 E N -0.765 119.478 120.200 0.073 0.000 2.447 283 E HA 0.216 4.567 4.350 0.001 0.000 0.195 283 E C -0.716 175.967 176.600 0.139 0.000 1.028 283 E CA 0.043 56.495 56.400 0.086 0.000 0.876 283 E CB 0.586 30.329 29.700 0.071 0.000 0.885 283 E HN 0.223 nan 8.360 nan 0.000 0.500 284 V N 1.883 121.900 119.914 0.172 0.000 2.435 284 V HA 0.096 4.216 4.120 0.001 0.000 0.290 284 V C -0.405 175.840 176.094 0.251 0.000 1.030 284 V CA -0.782 61.683 62.300 0.275 0.000 0.881 284 V CB 1.596 33.594 31.823 0.291 0.000 0.983 284 V HN -0.014 nan 8.190 nan 0.000 0.445 285 D N 3.368 123.958 120.400 0.317 0.000 2.494 285 D HA 0.146 4.786 4.640 0.001 0.000 0.217 285 D C 0.955 177.388 176.300 0.222 0.000 1.153 285 D CA -0.198 53.927 54.000 0.209 0.000 0.954 285 D CB 0.655 41.540 40.800 0.141 0.000 1.034 285 D HN 0.484 nan 8.370 nan 0.000 0.518 286 D N 2.397 122.908 120.400 0.185 0.000 2.133 286 D HA -0.211 4.430 4.640 0.001 0.000 0.195 286 D C 1.787 178.104 176.300 0.029 0.000 0.997 286 D CA 1.261 55.356 54.000 0.159 0.000 0.840 286 D CB 0.027 40.927 40.800 0.167 0.000 0.947 286 D HN 0.533 nan 8.370 nan 0.000 0.452 287 A N 1.138 123.957 122.820 -0.003 0.000 1.865 287 A HA -0.214 4.106 4.320 0.001 0.000 0.217 287 A C 2.103 179.595 177.584 -0.153 0.000 1.191 287 A CA 1.727 53.732 52.037 -0.054 0.000 0.623 287 A CB -0.386 18.592 19.000 -0.037 0.000 0.826 287 A HN 0.020 nan 8.150 nan 0.000 0.444 288 K N -1.185 119.059 120.400 -0.260 0.000 2.211 288 K HA -0.118 4.202 4.320 0.001 0.000 0.204 288 K C 1.213 177.368 176.600 -0.743 0.000 1.047 288 K CA 1.536 57.522 56.287 -0.502 0.000 0.935 288 K CB -0.439 31.651 32.500 -0.683 0.000 0.728 288 K HN 0.739 nan 8.250 nan 0.000 0.452 289 Y N -2.122 117.997 120.300 -0.301 0.000 2.462 289 Y HA 0.267 4.817 4.550 0.000 0.000 0.253 289 Y C 1.348 176.970 175.900 -0.463 0.000 1.095 289 Y CA 0.178 57.946 58.100 -0.554 0.000 1.283 289 Y CB 0.707 38.369 38.460 -1.331 0.000 1.138 289 Y HN 0.093 nan 8.280 nan 0.000 0.522 290 G N -0.000 108.707 108.800 -0.154 0.000 2.132 290 G HA2 -0.257 3.704 3.960 0.001 0.000 0.228 290 G HA3 -0.257 3.704 3.960 0.001 0.000 0.228 290 G C -0.275 174.715 174.900 0.149 0.000 1.000 290 G CA -0.464 44.633 45.100 -0.004 0.000 0.693 290 G HN 0.059 nan 8.290 nan 0.000 0.515 291 F N -0.102 119.874 119.950 0.043 0.000 2.389 291 F HA 0.628 5.155 4.527 0.000 0.000 0.337 291 F C 0.917 176.683 175.800 -0.057 0.000 1.112 291 F CA -1.634 56.350 58.000 -0.026 0.000 1.192 291 F CB 1.343 40.311 39.000 -0.052 0.000 1.185 291 F HN -0.025 nan 8.300 nan 0.000 0.552 292 V N 1.678 121.624 119.914 0.053 0.000 2.630 292 V HA 0.774 4.894 4.120 0.001 0.000 0.305 292 V C -0.083 175.911 176.094 -0.167 0.000 1.046 292 V CA -1.123 61.109 62.300 -0.112 0.000 0.934 292 V CB 1.578 33.220 31.823 -0.300 0.000 1.003 292 V HN 0.895 nan 8.190 nan 0.000 0.451 293 A N 1.933 124.670 122.820 -0.138 0.000 2.304 293 A HA 0.587 4.908 4.320 0.001 0.000 0.323 293 A C 0.917 178.440 177.584 -0.102 0.000 1.195 293 A CA 0.115 52.101 52.037 -0.085 0.000 0.826 293 A CB 1.247 20.248 19.000 0.002 0.000 1.184 293 A HN 1.097 nan 8.150 nan 0.000 0.496 294 S N 2.157 117.828 115.700 -0.048 0.000 2.522 294 S HA 0.361 4.832 4.470 0.001 0.000 0.227 294 S C 1.301 176.059 174.600 0.263 0.000 0.986 294 S CA 0.826 59.123 58.200 0.160 0.000 0.929 294 S CB -0.864 62.452 63.200 0.192 0.000 0.769 294 S HN 2.616 nan 8.310 nan 0.000 0.529 295 G N 1.607 110.501 108.800 0.157 0.000 2.539 295 G HA2 -0.346 3.614 3.960 0.001 0.000 0.256 295 G HA3 -0.346 3.614 3.960 0.001 0.000 0.256 295 G C 0.667 175.642 174.900 0.125 0.000 1.233 295 G CA 0.797 45.986 45.100 0.148 0.000 0.936 295 G HN 1.103 nan 8.290 nan 0.000 0.571 296 T N -0.472 114.157 114.554 0.126 0.000 3.163 296 T HA 0.330 4.680 4.350 0.001 0.000 0.260 296 T C 1.297 176.036 174.700 0.065 0.000 1.156 296 T CA 1.030 63.189 62.100 0.098 0.000 1.072 296 T CB -0.337 68.621 68.868 0.149 0.000 0.937 296 T HN 0.651 nan 8.240 nan 0.000 0.528 297 L N 3.551 124.821 121.223 0.077 0.000 2.418 297 L HA 0.285 4.625 4.340 0.001 0.000 0.274 297 L C 0.649 177.566 176.870 0.079 0.000 1.135 297 L CA -0.843 54.025 54.840 0.046 0.000 0.870 297 L CB -0.031 42.084 42.059 0.093 0.000 1.154 297 L HN 0.376 nan 8.230 nan 0.000 0.462 298 N N 4.545 123.276 118.700 0.053 0.000 2.294 298 N HA 0.169 4.909 4.740 0.001 0.000 0.248 298 N C -2.117 173.453 175.510 0.101 0.000 1.300 298 N CA -1.378 51.714 53.050 0.070 0.000 0.925 298 N CB -0.179 38.345 38.487 0.061 0.000 1.188 298 N HN 0.131 nan 8.380 nan 0.000 0.512 299 P HA -0.264 nan 4.420 nan 0.000 0.214 299 P C 1.400 178.787 177.300 0.145 0.000 1.169 299 P CA 2.030 65.201 63.100 0.118 0.000 0.908 299 P CB -0.079 31.692 31.700 0.119 0.000 0.791 300 Q N 0.239 120.126 119.800 0.144 0.000 2.170 300 Q HA -0.164 4.176 4.340 0.001 0.000 0.203 300 Q C 1.676 177.805 176.000 0.215 0.000 0.976 300 Q CA 1.752 57.660 55.803 0.176 0.000 0.858 300 Q CB -0.914 27.923 28.738 0.165 0.000 0.907 300 Q HN 0.292 nan 8.270 nan 0.000 0.433 301 K N 0.656 121.160 120.400 0.174 0.000 2.186 301 K HA 0.139 4.460 4.320 0.001 0.000 0.202 301 K C 2.228 178.986 176.600 0.263 0.000 1.052 301 K CA 0.766 57.172 56.287 0.197 0.000 0.965 301 K CB -0.040 32.449 32.500 -0.019 0.000 0.746 301 K HN 0.276 nan 8.250 nan 0.000 0.457 302 A N 1.866 124.833 122.820 0.245 0.000 1.933 302 A HA -0.194 4.127 4.320 0.001 0.000 0.218 302 A C 2.083 179.878 177.584 0.352 0.000 1.175 302 A CA 1.444 53.703 52.037 0.370 0.000 0.628 302 A CB -0.458 18.762 19.000 0.367 0.000 0.814 302 A HN 0.257 nan 8.150 nan 0.000 0.444 303 R N -0.261 120.402 120.500 0.271 0.000 2.096 303 R HA -0.095 4.246 4.340 0.001 0.000 0.235 303 R C 1.756 178.207 176.300 0.251 0.000 1.127 303 R CA 1.811 58.059 56.100 0.248 0.000 0.968 303 R CB -0.465 29.967 30.300 0.220 0.000 0.861 303 R HN 0.270 nan 8.270 nan 0.000 0.440 304 V N 1.302 121.375 119.914 0.266 0.000 2.270 304 V HA -0.230 3.891 4.120 0.001 0.000 0.245 304 V C 2.285 178.363 176.094 -0.027 0.000 1.043 304 V CA 1.638 64.052 62.300 0.190 0.000 1.014 304 V CB -0.537 31.365 31.823 0.132 0.000 0.645 304 V HN 0.345 nan 8.190 nan 0.000 0.447 305 L N -0.457 120.733 121.223 -0.054 0.000 2.141 305 L HA -0.091 4.249 4.340 0.001 0.000 0.209 305 L C 2.091 178.887 176.870 -0.123 0.000 1.094 305 L CA 1.726 56.379 54.840 -0.312 0.000 0.763 305 L CB -0.609 41.162 42.059 -0.480 0.000 0.908 305 L HN 0.314 nan 8.230 nan 0.000 0.437 306 L N -0.870 120.465 121.223 0.186 0.000 2.072 306 L HA -0.169 4.171 4.340 0.001 0.000 0.205 306 L C 2.441 179.386 176.870 0.124 0.000 1.079 306 L CA 1.595 56.604 54.840 0.282 0.000 0.752 306 L CB -0.627 41.627 42.059 0.325 0.000 0.906 306 L HN 0.369 nan 8.230 nan 0.000 0.436 307 Q N -0.920 118.938 119.800 0.098 0.000 2.112 307 Q HA -0.237 4.104 4.340 0.001 0.000 0.206 307 Q C 2.125 178.125 176.000 0.000 0.000 0.987 307 Q CA 1.625 57.475 55.803 0.079 0.000 0.858 307 Q CB -0.305 28.519 28.738 0.144 0.000 0.905 307 Q HN 0.370 nan 8.270 nan 0.000 0.420 308 L N 0.017 121.141 121.223 -0.166 0.000 2.156 308 L HA -0.074 4.267 4.340 0.001 0.000 0.208 308 L C 2.180 178.923 176.870 -0.212 0.000 1.095 308 L CA 1.647 56.250 54.840 -0.395 0.000 0.770 308 L CB -1.173 40.245 42.059 -1.068 0.000 0.914 308 L HN 0.138 nan 8.230 nan 0.000 0.439 309 A N -1.093 121.663 122.820 -0.105 0.000 1.855 309 A HA -0.154 4.166 4.320 0.001 0.000 0.215 309 A C 2.022 179.703 177.584 0.162 0.000 1.191 309 A CA 1.144 53.280 52.037 0.165 0.000 0.613 309 A CB -0.777 18.354 19.000 0.218 0.000 0.829 309 A HN 0.279 nan 8.150 nan 0.000 0.442 310 L N 0.918 122.210 121.223 0.115 0.000 2.447 310 L HA -0.122 4.218 4.340 0.001 0.000 0.225 310 L C 2.620 179.541 176.870 0.085 0.000 1.148 310 L CA 2.264 57.162 54.840 0.097 0.000 0.808 310 L CB -1.175 40.935 42.059 0.084 0.000 0.928 310 L HN 0.713 nan 8.230 nan 0.000 0.448 311 T N -5.709 108.904 114.554 0.098 0.000 3.057 311 T HA -0.027 4.323 4.350 0.001 0.000 0.254 311 T C 1.541 176.301 174.700 0.100 0.000 1.094 311 T CA 0.272 62.428 62.100 0.094 0.000 1.088 311 T CB 0.204 69.131 68.868 0.099 0.000 0.934 311 T HN 0.241 nan 8.240 nan 0.000 0.497 312 Q N 0.417 120.293 119.800 0.128 0.000 2.423 312 Q HA 0.335 4.676 4.340 0.001 0.000 0.231 312 Q C 0.957 177.002 176.000 0.076 0.000 0.894 312 Q CA 0.683 56.540 55.803 0.091 0.000 0.938 312 Q CB 0.915 29.707 28.738 0.090 0.000 1.079 312 Q HN 0.565 nan 8.270 nan 0.000 0.552 313 T N -1.001 113.610 114.554 0.095 0.000 2.749 313 T HA 0.423 4.774 4.350 0.001 0.000 0.310 313 T C -0.920 173.834 174.700 0.090 0.000 1.496 313 T CA -0.462 61.687 62.100 0.082 0.000 1.006 313 T CB 1.319 70.237 68.868 0.085 0.000 1.457 313 T HN -0.069 nan 8.240 nan 0.000 0.497 314 K N 0.314 120.760 120.400 0.077 0.000 2.477 314 K HA 0.204 4.525 4.320 0.001 0.000 0.208 314 K C -0.709 175.935 176.600 0.074 0.000 1.117 314 K CA -0.343 55.990 56.287 0.076 0.000 1.039 314 K CB 0.590 33.127 32.500 0.062 0.000 0.937 314 K HN 0.484 nan 8.250 nan 0.000 0.570 315 D N 2.517 122.961 120.400 0.073 0.000 2.338 315 D HA 0.042 4.683 4.640 0.001 0.000 0.255 315 D C -1.613 174.734 176.300 0.078 0.000 1.237 315 D CA -2.206 51.833 54.000 0.066 0.000 0.883 315 D CB 1.358 42.192 40.800 0.057 0.000 1.087 315 D HN -0.116 nan 8.370 nan 0.000 0.485 316 P HA -0.198 nan 4.420 nan 0.000 0.217 316 P C 0.948 178.292 177.300 0.073 0.000 1.148 316 P CA 1.232 64.377 63.100 0.074 0.000 0.828 316 P CB 0.339 32.081 31.700 0.070 0.000 0.783 317 Q N -0.760 119.079 119.800 0.065 0.000 2.119 317 Q HA -0.166 4.175 4.340 0.001 0.000 0.201 317 Q C 2.390 178.442 176.000 0.086 0.000 0.972 317 Q CA 1.403 57.244 55.803 0.064 0.000 0.847 317 Q CB -0.944 27.823 28.738 0.048 0.000 0.903 317 Q HN 0.182 nan 8.270 nan 0.000 0.433 318 Q N 0.243 120.099 119.800 0.093 0.000 2.016 318 Q HA -0.032 4.308 4.340 0.001 0.000 0.200 318 Q C 1.895 177.996 176.000 0.169 0.000 0.978 318 Q CA 1.364 57.235 55.803 0.113 0.000 0.833 318 Q CB -0.253 28.545 28.738 0.100 0.000 0.895 318 Q HN 0.430 nan 8.270 nan 0.000 0.427 319 I N 0.101 120.779 120.570 0.179 0.000 2.208 319 I HA -0.331 3.839 4.170 0.001 0.000 0.245 319 I C 2.316 178.630 176.117 0.328 0.000 1.097 319 I CA 1.506 62.961 61.300 0.259 0.000 1.363 319 I CB -0.265 37.847 38.000 0.188 0.000 1.051 319 I HN 0.290 nan 8.210 nan 0.000 0.413 320 Q N 1.013 120.927 119.800 0.190 0.000 2.119 320 Q HA -0.232 4.108 4.340 0.001 0.000 0.201 320 Q C 2.076 178.208 176.000 0.220 0.000 0.972 320 Q CA 1.669 57.574 55.803 0.169 0.000 0.847 320 Q CB -0.121 28.670 28.738 0.088 0.000 0.903 320 Q HN 0.517 nan 8.270 nan 0.000 0.433 321 Q N -0.625 119.289 119.800 0.190 0.000 2.230 321 Q HA -0.034 4.306 4.340 0.001 0.000 0.202 321 Q C 1.974 178.100 176.000 0.210 0.000 0.963 321 Q CA 1.170 57.068 55.803 0.158 0.000 0.866 321 Q CB 0.019 28.824 28.738 0.112 0.000 0.931 321 Q HN 0.431 nan 8.270 nan 0.000 0.452 322 I N -0.286 120.475 120.570 0.319 0.000 2.202 322 I HA -0.232 3.938 4.170 0.001 0.000 0.242 322 I C 1.491 177.832 176.117 0.374 0.000 1.091 322 I CA 1.062 62.623 61.300 0.435 0.000 1.368 322 I CB -0.101 38.172 38.000 0.456 0.000 1.058 322 I HN 0.121 nan 8.210 nan 0.000 0.410 323 F N 1.185 121.262 119.950 0.213 0.000 2.408 323 F HA -0.168 4.359 4.527 0.000 0.000 0.300 323 F C 1.944 177.812 175.800 0.114 0.000 1.090 323 F CA 1.038 59.140 58.000 0.170 0.000 1.427 323 F CB -0.567 38.510 39.000 0.129 0.000 1.070 323 F HN 0.173 nan 8.300 nan 0.000 0.549 324 N N -0.958 117.877 118.700 0.224 0.000 2.299 324 N HA 0.008 4.748 4.740 0.001 0.000 0.187 324 N C 1.424 176.922 175.510 -0.020 0.000 1.099 324 N CA 0.428 53.538 53.050 0.101 0.000 0.867 324 N CB 0.084 38.626 38.487 0.091 0.000 0.974 324 N HN 0.408 nan 8.380 nan 0.000 0.477 325 Q N -1.135 118.607 119.800 -0.097 0.000 2.369 325 Q HA 0.171 4.512 4.340 0.001 0.000 0.254 325 Q C -0.230 175.405 176.000 -0.608 0.000 0.858 325 Q CA 0.311 55.867 55.803 -0.412 0.000 0.961 325 Q CB 0.904 29.259 28.738 -0.639 0.000 1.119 325 Q HN 0.255 nan 8.270 nan 0.000 0.538 326 Y N 0.000 120.327 120.300 0.046 0.000 2.660 326 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 326 Y CA 0.000 58.142 58.100 0.070 0.000 1.940 326 Y CB 0.000 38.519 38.460 0.098 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758