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 2rf2_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KKDSTKWRKL VDFRELNKRT QDFWEVQLGI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGL TXXXXXXXXX XXXXXXGYEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE ARXXXXHTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQ 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.164 176.117 0.079 0.000 1.063 5 I CA 0.000 61.349 61.300 0.082 0.000 1.566 5 I CB 0.000 38.061 38.000 0.102 0.000 1.214 6 E N 1.318 121.563 120.200 0.075 0.000 2.254 6 E HA 0.674 5.023 4.350 -0.002 0.000 0.261 6 E C -0.970 175.681 176.600 0.085 0.000 1.051 6 E CA -0.499 55.944 56.400 0.072 0.000 0.902 6 E CB 1.923 31.659 29.700 0.060 0.000 1.168 6 E HN 0.600 nan 8.360 nan 0.000 0.423 7 T N -2.426 112.177 114.554 0.083 0.000 2.887 7 T HA 0.447 4.796 4.350 -0.002 0.000 0.288 7 T C 0.040 174.793 174.700 0.089 0.000 1.021 7 T CA -0.860 61.297 62.100 0.096 0.000 1.000 7 T CB 1.406 70.333 68.868 0.099 0.000 1.034 7 T HN 0.545 nan 8.240 nan 0.000 0.467 8 V N 1.322 121.299 119.914 0.105 0.000 2.461 8 V HA 0.561 4.680 4.120 -0.002 0.000 0.275 8 V C -2.714 173.423 176.094 0.072 0.000 1.047 8 V CA -1.978 60.389 62.300 0.112 0.000 0.955 8 V CB 0.086 32.007 31.823 0.165 0.000 0.988 8 V HN 0.769 nan 8.190 nan 0.000 0.471 9 P HA 0.277 nan 4.420 nan 0.000 0.267 9 P C -0.917 176.322 177.300 -0.102 0.000 1.200 9 P CA 0.126 63.230 63.100 0.008 0.000 0.772 9 P CB 0.802 32.524 31.700 0.037 0.000 0.855 10 V N 3.260 123.047 119.914 -0.213 0.000 2.623 10 V HA 0.396 4.515 4.120 -0.002 0.000 0.304 10 V C -0.073 175.892 176.094 -0.214 0.000 1.054 10 V CA -0.724 61.258 62.300 -0.530 0.000 0.882 10 V CB 1.878 33.042 31.823 -1.097 0.000 1.002 10 V HN 0.454 nan 8.190 nan 0.000 0.424 11 K N 3.912 124.214 120.400 -0.164 0.000 2.267 11 K HA 0.750 5.069 4.320 -0.002 0.000 0.246 11 K C -1.188 175.408 176.600 -0.006 0.000 0.954 11 K CA -0.956 55.326 56.287 -0.009 0.000 0.824 11 K CB 2.364 34.875 32.500 0.018 0.000 1.167 11 K HN 0.240 nan 8.250 nan 0.000 0.431 12 L N 1.274 122.495 121.223 -0.002 0.000 2.543 12 L HA 0.191 4.530 4.340 -0.002 0.000 0.231 12 L C 0.280 177.139 176.870 -0.019 0.000 1.194 12 L CA -0.077 54.735 54.840 -0.047 0.000 0.823 12 L CB 0.012 41.965 42.059 -0.177 0.000 1.374 12 L HN 0.484 nan 8.230 nan 0.000 0.507 13 K N 1.690 122.077 120.400 -0.022 0.000 2.111 13 K HA 0.237 4.556 4.320 -0.002 0.000 0.249 13 K C -2.361 174.233 176.600 -0.010 0.000 1.157 13 K CA -1.607 54.672 56.287 -0.014 0.000 1.048 13 K CB -0.674 31.817 32.500 -0.014 0.000 1.498 13 K HN 0.225 nan 8.250 nan 0.000 0.344 14 P HA -0.233 nan 4.420 nan 0.000 0.237 14 P C 0.372 177.676 177.300 0.007 0.000 1.041 14 P CA 1.492 64.595 63.100 0.005 0.000 0.772 14 P CB -0.168 31.534 31.700 0.003 0.000 0.616 15 G N 0.732 109.541 108.800 0.015 0.000 2.221 15 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.265 15 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.265 15 G C -0.179 174.731 174.900 0.017 0.000 1.041 15 G CA 0.315 45.427 45.100 0.019 0.000 0.807 15 G HN 0.704 nan 8.290 nan 0.000 0.502 16 M N 0.363 119.968 119.600 0.008 0.000 2.326 16 M HA 0.674 5.153 4.480 -0.002 0.000 0.306 16 M C -0.558 175.732 176.300 -0.017 0.000 1.054 16 M CA -0.964 54.334 55.300 -0.003 0.000 0.922 16 M CB 1.678 34.268 32.600 -0.018 0.000 1.632 16 M HN 0.079 nan 8.290 nan 0.000 0.436 17 D N 2.022 122.426 120.400 0.008 0.000 2.478 17 D HA 0.637 5.277 4.640 -0.002 0.000 0.263 17 D C -0.034 176.211 176.300 -0.092 0.000 1.153 17 D CA -0.022 53.999 54.000 0.035 0.000 1.038 17 D CB 1.394 42.293 40.800 0.165 0.000 1.120 17 D HN 0.794 nan 8.370 nan 0.000 0.564 18 G N -0.225 108.498 108.800 -0.130 0.000 2.651 18 G HA2 0.370 4.329 3.960 -0.002 0.000 0.260 18 G HA3 0.370 4.329 3.960 -0.002 0.000 0.260 18 G C -2.329 172.555 174.900 -0.027 0.000 1.216 18 G CA -0.734 44.102 45.100 -0.441 0.000 0.913 18 G HN 0.358 nan 8.290 nan 0.000 0.535 19 P HA 0.278 nan 4.420 nan 0.000 0.279 19 P C -0.866 176.556 177.300 0.204 0.000 1.239 19 P CA -0.218 62.944 63.100 0.102 0.000 0.789 19 P CB 1.129 32.886 31.700 0.094 0.000 0.933 20 K N 1.911 122.394 120.400 0.139 0.000 3.146 20 K HA 0.303 4.622 4.320 -0.002 0.000 0.168 20 K C -0.802 175.811 176.600 0.023 0.000 1.075 20 K CA -0.532 55.815 56.287 0.101 0.000 0.843 20 K CB 0.936 33.486 32.500 0.083 0.000 1.002 20 K HN 0.187 nan 8.250 nan 0.000 0.597 21 V N 1.312 121.227 119.914 0.002 0.000 2.407 21 V HA 0.222 4.342 4.120 -0.002 0.000 0.278 21 V C 0.551 176.540 176.094 -0.175 0.000 1.037 21 V CA -0.892 61.358 62.300 -0.082 0.000 0.900 21 V CB 1.509 33.304 31.823 -0.047 0.000 0.983 21 V HN 0.393 nan 8.190 nan 0.000 0.459 22 K N 2.983 123.216 120.400 -0.278 0.000 2.448 22 K HA 0.090 4.409 4.320 -0.002 0.000 0.278 22 K C 0.116 176.417 176.600 -0.500 0.000 1.009 22 K CA -0.204 55.880 56.287 -0.339 0.000 0.995 22 K CB 0.484 32.770 32.500 -0.358 0.000 0.917 22 K HN 0.728 nan 8.250 nan 0.000 0.481 23 Q N 4.726 124.346 119.800 -0.299 0.000 2.295 23 Q HA 0.071 4.410 4.340 -0.002 0.000 0.259 23 Q C -1.088 174.818 176.000 -0.155 0.000 0.976 23 Q CA -0.172 55.503 55.803 -0.212 0.000 0.923 23 Q CB 0.520 29.197 28.738 -0.101 0.000 1.185 23 Q HN 0.416 nan 8.270 nan 0.000 0.410 24 W N 5.099 126.386 121.300 -0.021 0.000 2.126 24 W HA 0.230 4.889 4.660 -0.002 0.000 0.346 24 W C -1.884 174.633 176.519 -0.005 0.000 1.279 24 W CA -1.522 55.853 57.345 0.050 0.000 1.259 24 W CB 0.221 29.805 29.460 0.207 0.000 1.133 24 W HN 0.561 nan 8.180 nan 0.000 0.592 25 P HA 0.198 nan 4.420 nan 0.000 0.280 25 P C -0.686 176.651 177.300 0.063 0.000 1.244 25 P CA -0.192 62.968 63.100 0.098 0.000 0.784 25 P CB 1.148 32.885 31.700 0.061 0.000 0.913 26 L N 2.658 123.881 121.223 0.001 0.000 2.322 26 L HA 0.477 4.816 4.340 -0.002 0.000 0.269 26 L C 1.133 177.953 176.870 -0.084 0.000 1.012 26 L CA -0.412 54.398 54.840 -0.049 0.000 0.815 26 L CB 1.264 43.283 42.059 -0.067 0.000 1.295 26 L HN 0.443 nan 8.230 nan 0.000 0.438 27 T N -2.512 111.969 114.554 -0.121 0.000 2.828 27 T HA 0.174 4.523 4.350 -0.002 0.000 0.290 27 T C 1.026 175.654 174.700 -0.120 0.000 1.019 27 T CA -0.268 61.761 62.100 -0.118 0.000 1.031 27 T CB 0.680 69.471 68.868 -0.129 0.000 1.001 27 T HN 0.701 nan 8.240 nan 0.000 0.531 28 E N 0.714 120.857 120.200 -0.094 0.000 2.097 28 E HA -0.296 4.053 4.350 -0.002 0.000 0.196 28 E C 1.956 178.480 176.600 -0.127 0.000 1.000 28 E CA 1.920 58.266 56.400 -0.090 0.000 0.804 28 E CB -0.142 29.523 29.700 -0.058 0.000 0.740 28 E HN 0.921 nan 8.360 nan 0.000 0.454 29 E N 0.064 120.181 120.200 -0.138 0.000 2.216 29 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 29 E C 1.828 178.147 176.600 -0.467 0.000 0.988 29 E CA 0.678 56.961 56.400 -0.196 0.000 0.834 29 E CB 0.008 29.677 29.700 -0.052 0.000 0.772 29 E HN 0.123 nan 8.360 nan 0.000 0.479 30 K N 0.797 120.920 120.400 -0.462 0.000 2.116 30 K HA 0.020 4.339 4.320 -0.002 0.000 0.203 30 K C 2.234 178.599 176.600 -0.393 0.000 1.052 30 K CA 0.769 56.697 56.287 -0.598 0.000 0.952 30 K CB -0.120 32.132 32.500 -0.414 0.000 0.729 30 K HN 0.265 nan 8.250 nan 0.000 0.446 31 I N 1.846 122.266 120.570 -0.250 0.000 2.142 31 I HA -0.303 3.866 4.170 -0.002 0.000 0.240 31 I C 2.285 178.303 176.117 -0.164 0.000 1.078 31 I CA 1.509 62.711 61.300 -0.164 0.000 1.343 31 I CB -0.216 37.718 38.000 -0.110 0.000 1.046 31 I HN 0.154 nan 8.210 nan 0.000 0.405 32 K N 0.839 121.132 120.400 -0.178 0.000 2.063 32 K HA -0.176 4.144 4.320 -0.002 0.000 0.208 32 K C 2.238 178.722 176.600 -0.192 0.000 1.048 32 K CA 1.579 57.777 56.287 -0.149 0.000 0.928 32 K CB -0.339 32.090 32.500 -0.118 0.000 0.713 32 K HN 0.331 nan 8.250 nan 0.000 0.442 33 A N 1.533 124.134 122.820 -0.365 0.000 1.902 33 A HA -0.136 4.183 4.320 -0.002 0.000 0.217 33 A C 2.150 179.602 177.584 -0.221 0.000 1.181 33 A CA 1.277 53.066 52.037 -0.413 0.000 0.623 33 A CB -0.619 17.732 19.000 -1.083 0.000 0.818 33 A HN 0.156 nan 8.150 nan 0.000 0.443 34 L N -0.768 120.329 121.223 -0.210 0.000 2.056 34 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 34 L C 2.544 179.389 176.870 -0.042 0.000 1.078 34 L CA 0.932 55.711 54.840 -0.101 0.000 0.749 34 L CB -0.573 41.435 42.059 -0.084 0.000 0.901 34 L HN 0.240 nan 8.230 nan 0.000 0.433 35 V N 0.290 120.181 119.914 -0.039 0.000 2.287 35 V HA -0.343 3.776 4.120 -0.002 0.000 0.248 35 V C 2.523 178.613 176.094 -0.007 0.000 1.053 35 V CA 2.247 64.548 62.300 0.002 0.000 1.027 35 V CB -0.435 31.381 31.823 -0.013 0.000 0.646 35 V HN 0.546 nan 8.190 nan 0.000 0.447 36 E N 0.074 120.257 120.200 -0.030 0.000 2.031 36 E HA -0.232 4.117 4.350 -0.002 0.000 0.193 36 E C 2.160 178.748 176.600 -0.020 0.000 0.994 36 E CA 1.963 58.352 56.400 -0.018 0.000 0.800 36 E CB -0.259 29.434 29.700 -0.013 0.000 0.752 36 E HN 0.600 nan 8.360 nan 0.000 0.447 37 I N 0.554 121.109 120.570 -0.026 0.000 2.163 37 I HA -0.350 3.819 4.170 -0.002 0.000 0.243 37 I C 2.533 178.609 176.117 -0.068 0.000 1.085 37 I CA 0.972 62.255 61.300 -0.029 0.000 1.347 37 I CB -0.271 37.721 38.000 -0.014 0.000 1.044 37 I HN 0.380 nan 8.210 nan 0.000 0.408 38 C N 0.032 119.278 119.300 -0.091 0.000 2.435 38 C HA -0.120 4.339 4.460 -0.002 0.000 0.279 38 C C 2.983 177.863 174.990 -0.184 0.000 1.321 38 C CA 1.239 60.126 59.018 -0.219 0.000 1.752 38 C CB -1.116 26.449 27.740 -0.291 0.000 1.959 38 C HN 0.508 nan 8.230 nan 0.000 0.500 39 T N 0.441 114.964 114.554 -0.052 0.000 2.788 39 T HA -0.175 4.174 4.350 -0.002 0.000 0.268 39 T C 1.743 176.424 174.700 -0.031 0.000 1.044 39 T CA 1.753 63.853 62.100 -0.001 0.000 1.139 39 T CB -0.226 68.652 68.868 0.017 0.000 0.867 39 T HN 0.552 nan 8.240 nan 0.000 0.454 40 E N 0.887 121.058 120.200 -0.050 0.000 2.107 40 E HA 0.042 4.391 4.350 -0.002 0.000 0.191 40 E C 2.099 178.646 176.600 -0.088 0.000 0.982 40 E CA 1.028 57.394 56.400 -0.057 0.000 0.809 40 E CB -0.240 29.431 29.700 -0.049 0.000 0.756 40 E HN 0.471 nan 8.360 nan 0.000 0.459 41 M N -0.055 119.473 119.600 -0.120 0.000 2.132 41 M HA -0.115 4.364 4.480 -0.002 0.000 0.263 41 M C 2.344 178.566 176.300 -0.130 0.000 1.065 41 M CA 1.643 56.854 55.300 -0.148 0.000 1.122 41 M CB -0.263 32.229 32.600 -0.181 0.000 1.365 41 M HN 0.162 nan 8.290 nan 0.000 0.411 42 E N 1.063 121.188 120.200 -0.125 0.000 2.047 42 E HA -0.220 4.129 4.350 -0.002 0.000 0.191 42 E C 1.864 178.450 176.600 -0.023 0.000 0.987 42 E CA 1.382 57.752 56.400 -0.051 0.000 0.799 42 E CB 0.089 29.817 29.700 0.047 0.000 0.752 42 E HN 0.357 nan 8.360 nan 0.000 0.449 43 K N 0.320 120.705 120.400 -0.026 0.000 2.127 43 K HA -0.188 4.131 4.320 -0.002 0.000 0.208 43 K C 1.781 178.364 176.600 -0.028 0.000 1.047 43 K CA 1.944 58.219 56.287 -0.020 0.000 0.927 43 K CB -0.017 32.470 32.500 -0.022 0.000 0.716 43 K HN 0.256 nan 8.250 nan 0.000 0.450 44 E N -0.967 119.202 120.200 -0.052 0.000 2.489 44 E HA 0.043 4.392 4.350 -0.002 0.000 0.193 44 E C 0.797 177.375 176.600 -0.037 0.000 1.057 44 E CA 0.352 56.716 56.400 -0.060 0.000 0.866 44 E CB 0.457 30.084 29.700 -0.123 0.000 0.916 44 E HN 0.487 nan 8.360 nan 0.000 0.500 45 G N 2.117 110.904 108.800 -0.021 0.000 2.162 45 G HA2 -0.374 3.586 3.960 -0.002 0.000 0.260 45 G HA3 -0.374 3.586 3.960 -0.002 0.000 0.260 45 G C 0.901 175.813 174.900 0.021 0.000 0.976 45 G CA 0.785 45.889 45.100 0.008 0.000 0.655 45 G HN 0.273 nan 8.290 nan 0.000 0.533 46 K N -0.308 120.084 120.400 -0.014 0.000 2.148 46 K HA 0.235 4.554 4.320 -0.002 0.000 0.204 46 K C 1.446 178.032 176.600 -0.024 0.000 1.050 46 K CA 1.473 57.779 56.287 0.031 0.000 0.942 46 K CB 0.037 32.536 32.500 -0.001 0.000 0.724 46 K HN 0.843 nan 8.250 nan 0.000 0.446 47 I N -3.766 116.731 120.570 -0.122 0.000 2.994 47 I HA 0.409 4.578 4.170 -0.002 0.000 0.306 47 I C -1.155 174.954 176.117 -0.013 0.000 1.195 47 I CA -0.956 60.242 61.300 -0.170 0.000 1.001 47 I CB 2.625 40.382 38.000 -0.406 0.000 1.244 47 I HN -0.310 nan 8.210 nan 0.000 0.437 48 S N 1.942 117.681 115.700 0.065 0.000 2.570 48 S HA 0.486 4.955 4.470 -0.002 0.000 0.286 48 S C -0.767 173.886 174.600 0.089 0.000 1.099 48 S CA -1.008 57.252 58.200 0.100 0.000 0.913 48 S CB 2.043 65.261 63.200 0.030 0.000 1.085 48 S HN 0.529 nan 8.310 nan 0.000 0.480 49 K N 1.646 122.021 120.400 -0.042 0.000 2.380 49 K HA 0.353 4.672 4.320 -0.002 0.000 0.267 49 K C -0.055 176.431 176.600 -0.190 0.000 0.990 49 K CA 0.112 56.229 56.287 -0.283 0.000 0.946 49 K CB 0.173 32.485 32.500 -0.314 0.000 0.937 49 K HN 0.622 nan 8.250 nan 0.000 0.491 50 I N -2.572 117.859 120.570 -0.232 0.000 3.042 50 I HA 0.599 4.769 4.170 -0.002 0.000 0.310 50 I C 0.043 176.066 176.117 -0.157 0.000 1.117 50 I CA -1.123 60.081 61.300 -0.160 0.000 1.003 50 I CB 2.079 39.997 38.000 -0.136 0.000 1.228 50 I HN 0.536 nan 8.210 nan 0.000 0.443 51 G N 1.389 110.116 108.800 -0.122 0.000 2.488 51 G HA2 0.549 4.508 3.960 -0.002 0.000 0.318 51 G HA3 0.549 4.508 3.960 -0.002 0.000 0.318 51 G C -1.781 173.051 174.900 -0.112 0.000 1.188 51 G CA -1.456 43.577 45.100 -0.111 0.000 0.944 51 G HN 0.603 nan 8.290 nan 0.000 0.495 52 P HA -0.115 nan 4.420 nan 0.000 0.223 52 P C 1.173 178.406 177.300 -0.111 0.000 1.144 52 P CA 0.918 63.956 63.100 -0.104 0.000 0.783 52 P CB 0.256 31.902 31.700 -0.090 0.000 0.771 53 E N -0.281 119.856 120.200 -0.105 0.000 2.511 53 E HA -0.087 4.262 4.350 -0.002 0.000 0.196 53 E C 0.035 176.552 176.600 -0.138 0.000 1.066 53 E CA 0.162 56.497 56.400 -0.110 0.000 0.871 53 E CB -0.675 28.973 29.700 -0.086 0.000 0.863 53 E HN 0.096 nan 8.360 nan 0.000 0.520 54 N N 1.958 120.571 118.700 -0.146 0.000 2.476 54 N HA 0.154 4.893 4.740 -0.002 0.000 0.257 54 N C -2.065 173.304 175.510 -0.234 0.000 0.970 54 N CA -2.058 50.891 53.050 -0.167 0.000 0.938 54 N CB 1.761 40.194 38.487 -0.090 0.000 1.144 54 N HN -0.084 nan 8.380 nan 0.000 0.500 55 P HA 0.150 nan 4.420 nan 0.000 0.266 55 P C -0.602 176.475 177.300 -0.371 0.000 1.381 55 P CA -0.014 62.848 63.100 -0.398 0.000 0.940 55 P CB 0.061 31.490 31.700 -0.451 0.000 1.435 56 Y N 1.026 121.311 120.300 -0.025 0.000 2.326 56 Y HA 0.524 5.073 4.550 -0.002 0.000 0.324 56 Y C 0.973 176.875 175.900 0.003 0.000 1.291 56 Y CA -0.381 57.723 58.100 0.008 0.000 1.348 56 Y CB 0.463 38.949 38.460 0.044 0.000 1.294 56 Y HN -0.109 nan 8.280 nan 0.000 0.525 57 N N -1.062 117.769 118.700 0.217 0.000 2.555 57 N HA 0.431 5.170 4.740 -0.002 0.000 0.265 57 N C -1.886 173.687 175.510 0.105 0.000 1.135 57 N CA -0.416 52.706 53.050 0.121 0.000 0.925 57 N CB 1.720 40.228 38.487 0.036 0.000 1.662 57 N HN 0.555 nan 8.380 nan 0.000 0.489 58 T N 2.752 117.363 114.554 0.095 0.000 2.886 58 T HA 0.586 4.935 4.350 -0.002 0.000 0.292 58 T C -2.767 171.917 174.700 -0.026 0.000 1.012 58 T CA -1.018 61.094 62.100 0.020 0.000 0.982 58 T CB 1.966 70.806 68.868 -0.047 0.000 1.018 58 T HN 0.312 nan 8.240 nan 0.000 0.451 59 P HA 0.419 nan 4.420 nan 0.000 0.272 59 P C -1.043 176.100 177.300 -0.262 0.000 1.230 59 P CA -0.480 62.569 63.100 -0.083 0.000 0.788 59 P CB 0.699 32.553 31.700 0.257 0.000 0.949 60 V N 2.553 122.183 119.914 -0.474 0.000 2.925 60 V HA 0.706 4.825 4.120 -0.002 0.000 0.311 60 V C -1.467 174.192 176.094 -0.725 0.000 1.104 60 V CA -0.516 61.497 62.300 -0.479 0.000 0.954 60 V CB 1.240 32.883 31.823 -0.301 0.000 1.022 60 V HN 0.362 nan 8.190 nan 0.000 0.427 61 F N 2.919 122.828 119.950 -0.068 0.000 2.726 61 F HA 0.920 5.446 4.527 -0.002 0.000 0.324 61 F C 0.170 175.893 175.800 -0.127 0.000 1.140 61 F CA -0.375 57.549 58.000 -0.127 0.000 0.964 61 F CB 1.936 40.799 39.000 -0.228 0.000 1.399 61 F HN 0.664 nan 8.300 nan 0.000 0.491 62 A N 1.437 124.300 122.820 0.072 0.000 2.343 62 A HA 0.865 5.184 4.320 -0.002 0.000 0.308 62 A C -0.998 176.686 177.584 0.168 0.000 1.092 62 A CA -0.560 51.511 52.037 0.057 0.000 0.751 62 A CB 0.785 19.683 19.000 -0.171 0.000 1.203 62 A HN 0.742 nan 8.150 nan 0.000 0.452 63 I N -1.030 119.679 120.570 0.230 0.000 2.957 63 I HA 0.739 4.908 4.170 -0.002 0.000 0.310 63 I C 0.467 176.683 176.117 0.165 0.000 1.063 63 I CA -0.997 60.405 61.300 0.171 0.000 1.033 63 I CB 2.007 40.059 38.000 0.088 0.000 1.230 63 I HN 0.440 nan 8.210 nan 0.000 0.447 64 K N 1.024 121.408 120.400 -0.027 0.000 2.128 64 K HA 0.262 4.581 4.320 -0.002 0.000 0.202 64 K C -0.402 176.121 176.600 -0.128 0.000 1.050 64 K CA 0.796 56.968 56.287 -0.191 0.000 0.966 64 K CB 0.062 32.373 32.500 -0.315 0.000 0.759 64 K HN 0.625 nan 8.250 nan 0.000 0.454 65 K N 1.547 121.880 120.400 -0.112 0.000 6.074 65 K HA -0.144 4.175 4.320 -0.002 0.000 0.850 65 K C -1.258 175.258 176.600 -0.139 0.000 2.043 65 K CA 0.087 56.298 56.287 -0.127 0.000 1.609 65 K CB -0.304 32.140 32.500 -0.093 0.000 2.376 65 K HN 0.229 nan 8.250 nan 0.000 0.262 66 K N 2.963 123.264 120.400 -0.165 0.000 2.382 66 K HA -0.261 4.058 4.320 -0.002 0.000 0.244 66 K C -0.302 176.229 176.600 -0.115 0.000 1.068 66 K CA 1.857 58.051 56.287 -0.154 0.000 1.150 66 K CB -0.218 32.159 32.500 -0.205 0.000 0.726 66 K HN 0.711 nan 8.250 nan 0.000 0.486 67 D N 1.133 121.475 120.400 -0.097 0.000 2.686 67 D HA -0.182 4.457 4.640 -0.002 0.000 0.235 67 D C -1.207 175.044 176.300 -0.082 0.000 1.160 67 D CA 1.397 55.351 54.000 -0.076 0.000 0.645 67 D CB -0.242 40.524 40.800 -0.056 0.000 1.039 67 D HN 0.363 nan 8.370 nan 0.000 0.423 68 S N -1.931 113.704 115.700 -0.108 0.000 2.548 68 S HA 0.482 4.952 4.470 -0.002 0.000 0.276 68 S C 1.074 175.572 174.600 -0.170 0.000 1.129 68 S CA -0.123 58.008 58.200 -0.116 0.000 0.931 68 S CB 1.558 64.696 63.200 -0.103 0.000 1.068 68 S HN 0.249 nan 8.310 nan 0.000 0.480 69 T N 0.878 115.332 114.554 -0.166 0.000 3.054 69 T HA 0.229 4.578 4.350 -0.002 0.000 0.259 69 T C 0.332 174.844 174.700 -0.314 0.000 1.092 69 T CA 0.298 62.260 62.100 -0.230 0.000 1.121 69 T CB -0.262 68.514 68.868 -0.153 0.000 0.912 69 T HN 0.488 nan 8.240 nan 0.000 0.489 70 K N 0.885 121.163 120.400 -0.204 0.000 2.382 70 K HA 0.241 4.560 4.320 -0.002 0.000 0.275 70 K C -0.947 175.556 176.600 -0.163 0.000 1.009 70 K CA -0.492 55.711 56.287 -0.139 0.000 0.970 70 K CB 0.440 32.915 32.500 -0.041 0.000 0.934 70 K HN 0.345 nan 8.250 nan 0.000 0.479 71 W N 1.773 123.059 121.300 -0.024 0.000 2.272 71 W HA 0.236 4.895 4.660 -0.002 0.000 0.318 71 W C 0.550 177.057 176.519 -0.020 0.000 1.255 71 W CA -0.460 56.868 57.345 -0.027 0.000 1.200 71 W CB 0.838 30.282 29.460 -0.027 0.000 1.170 71 W HN 0.423 nan 8.180 nan 0.000 0.549 72 R N 3.010 123.674 120.500 0.273 0.000 2.562 72 R HA 0.319 4.658 4.340 -0.002 0.000 0.298 72 R C -0.706 175.681 176.300 0.145 0.000 0.961 72 R CA -0.885 55.308 56.100 0.155 0.000 0.881 72 R CB 1.082 31.438 30.300 0.094 0.000 1.159 72 R HN 0.424 nan 8.270 nan 0.000 0.450 73 K N 3.875 124.331 120.400 0.093 0.000 2.298 73 K HA 0.273 4.592 4.320 -0.002 0.000 0.280 73 K C -1.272 175.368 176.600 0.067 0.000 1.032 73 K CA -0.493 55.822 56.287 0.048 0.000 0.958 73 K CB 0.667 33.167 32.500 0.001 0.000 0.978 73 K HN 0.463 nan 8.250 nan 0.000 0.472 74 L N 5.555 126.823 121.223 0.076 0.000 2.372 74 L HA 0.347 4.687 4.340 -0.002 0.000 0.274 74 L C -1.523 175.403 176.870 0.094 0.000 0.988 74 L CA -0.584 54.333 54.840 0.129 0.000 0.833 74 L CB 1.754 43.931 42.059 0.197 0.000 1.236 74 L HN 0.406 nan 8.230 nan 0.000 0.410 75 V N 3.653 123.571 119.914 0.007 0.000 2.432 75 V HA 0.278 4.397 4.120 -0.002 0.000 0.275 75 V C -0.182 175.842 176.094 -0.116 0.000 1.043 75 V CA -0.515 61.656 62.300 -0.215 0.000 0.925 75 V CB 1.300 32.815 31.823 -0.513 0.000 0.985 75 V HN 0.733 nan 8.190 nan 0.000 0.466 76 D N 3.859 124.223 120.400 -0.061 0.000 2.453 76 D HA 0.217 4.856 4.640 -0.002 0.000 0.223 76 D C 0.073 176.371 176.300 -0.003 0.000 1.183 76 D CA -0.270 53.806 54.000 0.127 0.000 0.933 76 D CB 0.249 41.298 40.800 0.415 0.000 1.038 76 D HN 0.379 nan 8.370 nan 0.000 0.513 77 F N 2.159 122.220 119.950 0.185 0.000 2.660 77 F HA 0.284 4.810 4.527 -0.001 0.000 0.297 77 F C 2.089 177.990 175.800 0.169 0.000 1.132 77 F CA -0.331 57.773 58.000 0.175 0.000 1.372 77 F CB 0.054 39.180 39.000 0.211 0.000 1.003 77 F HN 0.247 nan 8.300 nan 0.000 0.524 78 R N 0.175 120.838 120.500 0.272 0.000 2.113 78 R HA -0.245 4.094 4.340 -0.002 0.000 0.244 78 R C 2.064 178.486 176.300 0.203 0.000 1.142 78 R CA 1.920 58.130 56.100 0.183 0.000 0.953 78 R CB -0.180 30.160 30.300 0.066 0.000 0.860 78 R HN 0.174 nan 8.270 nan 0.000 0.438 79 E N 0.778 121.101 120.200 0.204 0.000 2.046 79 E HA -0.102 4.248 4.350 -0.002 0.000 0.190 79 E C 1.842 178.568 176.600 0.211 0.000 0.982 79 E CA 0.854 57.361 56.400 0.179 0.000 0.800 79 E CB -0.282 29.503 29.700 0.142 0.000 0.756 79 E HN 0.192 nan 8.360 nan 0.000 0.449 80 L N 0.698 122.081 121.223 0.268 0.000 2.042 80 L HA -0.220 4.119 4.340 -0.002 0.000 0.210 80 L C 1.610 178.722 176.870 0.403 0.000 1.076 80 L CA 1.498 56.496 54.840 0.263 0.000 0.749 80 L CB -0.433 41.798 42.059 0.286 0.000 0.893 80 L HN 0.223 nan 8.230 nan 0.000 0.432 81 N N 0.335 119.312 118.700 0.461 0.000 2.166 81 N HA -0.215 4.524 4.740 -0.002 0.000 0.186 81 N C 1.731 177.614 175.510 0.621 0.000 1.019 81 N CA 1.224 54.599 53.050 0.542 0.000 0.856 81 N CB -0.130 38.500 38.487 0.239 0.000 0.993 81 N HN 0.349 nan 8.380 nan 0.000 0.426 82 K N 0.602 121.232 120.400 0.383 0.000 2.097 82 K HA 0.057 4.376 4.320 -0.002 0.000 0.205 82 K C 1.622 178.350 176.600 0.213 0.000 1.050 82 K CA 0.811 57.268 56.287 0.284 0.000 0.938 82 K CB 0.077 32.687 32.500 0.182 0.000 0.718 82 K HN 0.094 nan 8.250 nan 0.000 0.442 83 R N -0.087 120.531 120.500 0.196 0.000 2.313 83 R HA -0.008 4.331 4.340 -0.002 0.000 0.199 83 R C 0.896 177.274 176.300 0.130 0.000 0.958 83 R CA 1.193 57.357 56.100 0.107 0.000 1.047 83 R CB 0.276 30.589 30.300 0.022 0.000 0.955 83 R HN 0.219 nan 8.270 nan 0.000 0.481 84 T N -4.387 110.325 114.554 0.264 0.000 3.209 84 T HA 0.037 4.386 4.350 -0.002 0.000 0.295 84 T C 1.240 175.915 174.700 -0.043 0.000 0.977 84 T CA -0.513 61.755 62.100 0.279 0.000 0.922 84 T CB 0.522 69.768 68.868 0.631 0.000 1.152 84 T HN 0.021 nan 8.240 nan 0.000 0.527 85 Q N 1.270 120.915 119.800 -0.259 0.000 2.297 85 Q HA -0.181 4.158 4.340 -0.002 0.000 0.208 85 Q C 1.674 177.158 176.000 -0.861 0.000 0.981 85 Q CA 1.973 57.169 55.803 -1.012 0.000 0.876 85 Q CB -0.220 28.202 28.738 -0.525 0.000 0.921 85 Q HN 0.678 nan 8.270 nan 0.000 0.446 86 D N -1.107 119.060 120.400 -0.388 0.000 2.194 86 D HA -0.127 4.512 4.640 -0.002 0.000 0.204 86 D C 1.382 177.565 176.300 -0.195 0.000 0.964 86 D CA 0.719 54.568 54.000 -0.252 0.000 0.846 86 D CB -0.059 40.674 40.800 -0.112 0.000 0.962 86 D HN 0.363 nan 8.370 nan 0.000 0.490 87 F N 0.889 120.668 119.950 -0.285 0.000 2.022 87 F HA -0.116 4.410 4.527 -0.002 0.000 0.293 87 F C 2.038 177.736 175.800 -0.171 0.000 1.142 87 F CA 1.839 59.735 58.000 -0.172 0.000 1.177 87 F CB -0.523 38.436 39.000 -0.069 0.000 0.982 87 F HN 0.161 nan 8.300 nan 0.000 0.473 88 W N 0.970 122.159 121.300 -0.186 0.000 2.425 88 W HA -0.100 4.559 4.660 -0.001 0.000 0.277 88 W C 1.762 178.136 176.519 -0.241 0.000 1.231 88 W CA 1.214 58.336 57.345 -0.371 0.000 1.248 88 W CB -1.124 28.144 29.460 -0.321 0.000 1.117 88 W HN 0.352 nan 8.180 nan 0.000 0.568 89 E N 1.749 121.667 120.200 -0.470 0.000 2.132 89 E HA -0.135 4.214 4.350 -0.002 0.000 0.193 89 E C 2.391 178.873 176.600 -0.197 0.000 0.951 89 E CA 1.312 57.530 56.400 -0.304 0.000 0.843 89 E CB -0.161 29.148 29.700 -0.651 0.000 0.807 89 E HN 0.074 nan 8.360 nan 0.000 0.467 90 V N -0.669 119.102 119.914 -0.239 0.000 2.326 90 V HA -0.057 4.062 4.120 -0.002 0.000 0.238 90 V C 2.368 178.382 176.094 -0.134 0.000 1.038 90 V CA 1.107 63.317 62.300 -0.150 0.000 1.032 90 V CB -0.644 31.099 31.823 -0.134 0.000 0.675 90 V HN 0.190 nan 8.190 nan 0.000 0.467 91 Q N 0.145 119.853 119.800 -0.154 0.000 2.014 91 Q HA -0.077 4.262 4.340 -0.002 0.000 0.207 91 Q C 1.499 177.381 176.000 -0.198 0.000 0.993 91 Q CA 2.450 58.165 55.803 -0.146 0.000 0.850 91 Q CB -0.126 28.541 28.738 -0.119 0.000 0.916 91 Q HN 0.706 nan 8.270 nan 0.000 0.417 92 L N 0.392 121.428 121.223 -0.313 0.000 3.168 92 L HA 0.356 4.695 4.340 -0.002 0.000 0.277 92 L C 0.429 177.185 176.870 -0.191 0.000 1.308 92 L CA -0.699 53.959 54.840 -0.303 0.000 0.976 92 L CB 0.810 42.553 42.059 -0.527 0.000 1.383 92 L HN 0.043 nan 8.230 nan 0.000 0.572 93 G N 0.821 109.557 108.800 -0.107 0.000 2.432 93 G HA2 0.338 4.297 3.960 -0.002 0.000 0.239 93 G HA3 0.338 4.297 3.960 -0.002 0.000 0.239 93 G C -0.171 174.742 174.900 0.022 0.000 1.291 93 G CA -0.189 44.905 45.100 -0.010 0.000 0.863 93 G HN 0.223 nan 8.290 nan 0.000 0.560 94 I N 3.237 123.858 120.570 0.086 0.000 2.307 94 I HA 0.181 4.350 4.170 -0.002 0.000 0.289 94 I C -1.829 174.416 176.117 0.213 0.000 1.021 94 I CA -1.731 59.643 61.300 0.123 0.000 1.224 94 I CB 1.641 39.708 38.000 0.112 0.000 1.376 94 I HN 0.284 nan 8.210 nan 0.000 0.470 95 P HA -0.001 nan 4.420 nan 0.000 0.265 95 P C -0.751 176.664 177.300 0.191 0.000 1.193 95 P CA 0.148 63.338 63.100 0.149 0.000 0.765 95 P CB 0.231 31.978 31.700 0.080 0.000 0.823 96 H N 3.738 122.815 119.070 0.012 0.000 2.517 96 H HA 0.402 4.957 4.556 -0.002 0.000 0.317 96 H C -2.073 173.099 175.328 -0.259 0.000 1.080 96 H CA -1.959 53.907 56.048 -0.302 0.000 1.301 96 H CB 0.580 30.132 29.762 -0.349 0.000 1.425 96 H HN 0.273 nan 8.280 nan 0.000 0.471 97 P HA 0.164 nan 4.420 nan 0.000 0.287 97 P C -0.030 176.916 177.300 -0.590 0.000 1.281 97 P CA -0.412 62.364 63.100 -0.540 0.000 0.781 97 P CB 1.728 33.208 31.700 -0.367 0.000 0.903 98 A N 3.439 126.103 122.820 -0.260 0.000 2.066 98 A HA 0.051 4.370 4.320 -0.002 0.000 0.218 98 A C 2.117 179.616 177.584 -0.142 0.000 1.157 98 A CA 1.497 53.448 52.037 -0.144 0.000 0.670 98 A CB -1.153 17.824 19.000 -0.039 0.000 0.804 98 A HN 0.628 nan 8.150 nan 0.000 0.453 99 G N -0.282 108.431 108.800 -0.146 0.000 2.484 99 G HA2 -0.058 3.901 3.960 -0.002 0.000 0.218 99 G HA3 -0.058 3.901 3.960 -0.002 0.000 0.218 99 G C 1.374 176.195 174.900 -0.131 0.000 1.130 99 G CA 0.924 45.957 45.100 -0.112 0.000 0.784 99 G HN 0.424 nan 8.290 nan 0.000 0.543 100 L N 1.660 122.771 121.223 -0.186 0.000 2.021 100 L HA -0.152 4.187 4.340 -0.002 0.000 0.215 100 L C 2.905 179.678 176.870 -0.162 0.000 1.074 100 L CA 2.623 57.366 54.840 -0.161 0.000 0.760 100 L CB -0.365 41.572 42.059 -0.204 0.000 0.889 100 L HN 0.460 nan 8.230 nan 0.000 0.433 101 K N -1.304 118.991 120.400 -0.174 0.000 2.442 101 K HA -0.146 4.173 4.320 -0.002 0.000 0.198 101 K C 1.783 178.259 176.600 -0.207 0.000 1.042 101 K CA 1.235 57.400 56.287 -0.204 0.000 0.958 101 K CB -0.279 32.121 32.500 -0.167 0.000 0.766 101 K HN 0.325 nan 8.250 nan 0.000 0.474 102 K N 0.848 121.156 120.400 -0.153 0.000 2.314 102 K HA 0.063 4.382 4.320 -0.002 0.000 0.198 102 K C 0.102 176.624 176.600 -0.130 0.000 1.045 102 K CA 0.192 56.405 56.287 -0.124 0.000 0.988 102 K CB 0.249 32.699 32.500 -0.083 0.000 0.783 102 K HN 0.004 nan 8.250 nan 0.000 0.484 103 K N 1.626 121.944 120.400 -0.137 0.000 2.380 103 K HA -0.021 4.298 4.320 -0.002 0.000 0.267 103 K C 0.816 177.324 176.600 -0.154 0.000 0.990 103 K CA 0.497 56.713 56.287 -0.118 0.000 0.946 103 K CB 0.484 32.928 32.500 -0.093 0.000 0.937 103 K HN 0.026 nan 8.250 nan 0.000 0.491 104 K N 0.404 120.738 120.400 -0.111 0.000 2.167 104 K HA 0.010 4.329 4.320 -0.002 0.000 0.203 104 K C 0.319 176.896 176.600 -0.039 0.000 1.052 104 K CA 0.762 57.003 56.287 -0.078 0.000 0.956 104 K CB 0.228 32.698 32.500 -0.050 0.000 0.735 104 K HN 0.270 nan 8.250 nan 0.000 0.451 105 S N 0.602 116.185 115.700 -0.195 0.000 2.594 105 S HA 0.390 4.859 4.470 -0.002 0.000 0.296 105 S C -1.130 173.210 174.600 -0.433 0.000 1.124 105 S CA -0.762 57.183 58.200 -0.425 0.000 1.011 105 S CB 2.126 64.893 63.200 -0.721 0.000 1.016 105 S HN -0.140 nan 8.310 nan 0.000 0.485 106 V N 3.523 123.204 119.914 -0.387 0.000 2.444 106 V HA 0.533 4.652 4.120 -0.002 0.000 0.294 106 V C -0.202 175.823 176.094 -0.114 0.000 1.022 106 V CA -0.560 61.643 62.300 -0.162 0.000 0.850 106 V CB 1.983 33.732 31.823 -0.124 0.000 0.992 106 V HN 0.867 nan 8.190 nan 0.000 0.426 107 T N 4.262 118.850 114.554 0.057 0.000 2.824 107 T HA 0.587 4.936 4.350 -0.002 0.000 0.280 107 T C -0.291 174.371 174.700 -0.063 0.000 0.995 107 T CA -0.426 61.693 62.100 0.031 0.000 1.009 107 T CB 1.713 70.667 68.868 0.144 0.000 0.955 107 T HN 0.361 nan 8.240 nan 0.000 0.452 108 V N 4.865 124.711 119.914 -0.113 0.000 2.394 108 V HA 0.526 4.645 4.120 -0.002 0.000 0.282 108 V C -0.303 175.705 176.094 -0.143 0.000 1.031 108 V CA -0.759 61.384 62.300 -0.261 0.000 0.881 108 V CB 0.837 32.547 31.823 -0.187 0.000 0.982 108 V HN 0.697 nan 8.190 nan 0.000 0.451 109 L N 3.298 124.410 121.223 -0.186 0.000 2.386 109 L HA 0.559 4.898 4.340 -0.002 0.000 0.271 109 L C -0.560 176.239 176.870 -0.118 0.000 0.993 109 L CA -0.674 54.096 54.840 -0.116 0.000 0.819 109 L CB 2.232 44.226 42.059 -0.108 0.000 1.294 109 L HN 0.534 nan 8.230 nan 0.000 0.414 110 D N 2.000 122.345 120.400 -0.091 0.000 2.325 110 D HA 0.173 4.813 4.640 -0.002 0.000 0.251 110 D C -0.105 176.121 176.300 -0.123 0.000 1.196 110 D CA 0.208 54.155 54.000 -0.089 0.000 0.866 110 D CB 1.768 42.526 40.800 -0.071 0.000 1.101 110 D HN 0.182 nan 8.370 nan 0.000 0.476 111 V N 4.132 123.945 119.914 -0.168 0.000 3.159 111 V HA 0.240 4.359 4.120 -0.002 0.000 0.333 111 V C 1.795 177.599 176.094 -0.483 0.000 1.424 111 V CA 0.394 62.535 62.300 -0.265 0.000 1.125 111 V CB 0.747 32.433 31.823 -0.228 0.000 1.075 111 V HN 0.755 nan 8.190 nan 0.000 0.482 112 G N -0.037 108.530 108.800 -0.388 0.000 2.450 112 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.220 112 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.220 112 G C 1.081 175.671 174.900 -0.516 0.000 1.130 112 G CA 1.046 45.864 45.100 -0.471 0.000 0.760 112 G HN 0.505 nan 8.290 nan 0.000 0.557 113 D N 0.984 121.174 120.400 -0.351 0.000 2.221 113 D HA -0.060 4.579 4.640 -0.002 0.000 0.204 113 D C 2.748 178.523 176.300 -0.876 0.000 0.982 113 D CA 0.984 54.754 54.000 -0.383 0.000 0.857 113 D CB -0.334 40.376 40.800 -0.150 0.000 0.934 113 D HN 0.316 nan 8.370 nan 0.000 0.475 114 A N 0.438 122.761 122.820 -0.828 0.000 1.948 114 A HA -0.248 4.071 4.320 -0.002 0.000 0.220 114 A C 1.811 178.873 177.584 -0.871 0.000 1.177 114 A CA 1.234 52.723 52.037 -0.914 0.000 0.636 114 A CB -0.989 17.301 19.000 -1.182 0.000 0.815 114 A HN 0.235 nan 8.150 nan 0.000 0.449 115 Y N -0.031 119.911 120.300 -0.597 0.000 2.293 115 Y HA -0.125 4.424 4.550 -0.002 0.000 0.291 115 Y C 1.962 177.805 175.900 -0.094 0.000 1.137 115 Y CA 0.287 58.189 58.100 -0.330 0.000 1.202 115 Y CB -1.401 36.962 38.460 -0.163 0.000 0.990 115 Y HN 0.595 nan 8.280 nan 0.000 0.537 116 F N -0.579 119.458 119.950 0.144 0.000 2.795 116 F HA 0.160 4.687 4.527 -0.001 0.000 0.303 116 F C 1.410 177.303 175.800 0.156 0.000 1.186 116 F CA 0.388 58.491 58.000 0.171 0.000 1.415 116 F CB -0.569 38.525 39.000 0.156 0.000 1.106 116 F HN -0.022 nan 8.300 nan 0.000 0.558 117 S N -1.019 114.789 115.700 0.180 0.000 2.511 117 S HA 0.268 4.737 4.470 -0.002 0.000 0.214 117 S C 0.296 175.044 174.600 0.248 0.000 0.997 117 S CA -0.260 58.084 58.200 0.240 0.000 0.908 117 S CB -0.177 63.111 63.200 0.147 0.000 0.803 117 S HN 0.099 nan 8.310 nan 0.000 0.504 118 V N 4.658 124.728 119.914 0.260 0.000 2.427 118 V HA 0.464 4.583 4.120 -0.002 0.000 0.286 118 V C -2.461 173.777 176.094 0.240 0.000 1.034 118 V CA -2.122 60.334 62.300 0.261 0.000 0.893 118 V CB 1.400 33.413 31.823 0.317 0.000 0.982 118 V HN 0.175 nan 8.190 nan 0.000 0.452 119 P HA 0.334 nan 4.420 nan 0.000 0.281 119 P C -0.787 176.626 177.300 0.189 0.000 1.249 119 P CA -0.479 62.736 63.100 0.192 0.000 0.810 119 P CB 1.514 33.307 31.700 0.154 0.000 1.008 120 L N 2.009 123.349 121.223 0.195 0.000 2.307 120 L HA 0.239 4.578 4.340 -0.002 0.000 0.282 120 L C 0.559 177.524 176.870 0.158 0.000 1.051 120 L CA -0.659 54.297 54.840 0.193 0.000 0.804 120 L CB 0.934 43.128 42.059 0.224 0.000 1.197 120 L HN 0.390 nan 8.230 nan 0.000 0.431 121 D N 3.262 123.743 120.400 0.136 0.000 2.662 121 D HA -0.155 4.485 4.640 -0.002 0.000 0.233 121 D C 1.145 177.523 176.300 0.129 0.000 1.129 121 D CA 0.519 54.588 54.000 0.114 0.000 0.851 121 D CB 0.871 41.720 40.800 0.082 0.000 1.152 121 D HN 0.441 nan 8.370 nan 0.000 0.507 122 E N 2.775 123.031 120.200 0.094 0.000 2.130 122 E HA -0.199 4.150 4.350 -0.002 0.000 0.196 122 E C 0.745 177.375 176.600 0.049 0.000 0.998 122 E CA 1.084 57.526 56.400 0.069 0.000 0.806 122 E CB 0.106 29.836 29.700 0.050 0.000 0.738 122 E HN 0.638 nan 8.360 nan 0.000 0.459 123 D N -1.227 119.212 120.400 0.066 0.000 2.363 123 D HA -0.088 4.551 4.640 -0.002 0.000 0.226 123 D C 1.246 177.583 176.300 0.062 0.000 1.020 123 D CA 0.236 54.261 54.000 0.043 0.000 0.892 123 D CB -0.068 40.772 40.800 0.067 0.000 0.900 123 D HN 0.181 nan 8.370 nan 0.000 0.531 124 F N 0.763 120.681 119.950 -0.053 0.000 2.712 124 F HA 0.209 4.735 4.527 -0.001 0.000 0.297 124 F C 2.060 177.805 175.800 -0.092 0.000 1.114 124 F CA -0.202 57.789 58.000 -0.014 0.000 1.305 124 F CB 0.315 39.292 39.000 -0.039 0.000 1.086 124 F HN -0.331 nan 8.300 nan 0.000 0.599 125 R N 1.415 121.902 120.500 -0.022 0.000 2.113 125 R HA -0.259 4.080 4.340 -0.002 0.000 0.244 125 R C 2.273 178.467 176.300 -0.176 0.000 1.142 125 R CA 2.486 58.561 56.100 -0.041 0.000 0.953 125 R CB -0.516 29.804 30.300 0.033 0.000 0.860 125 R HN 0.393 nan 8.270 nan 0.000 0.438 126 K N -0.381 119.844 120.400 -0.291 0.000 2.160 126 K HA -0.217 4.102 4.320 -0.002 0.000 0.206 126 K C 1.395 177.828 176.600 -0.279 0.000 1.047 126 K CA 1.897 58.019 56.287 -0.274 0.000 0.930 126 K CB -0.487 31.825 32.500 -0.315 0.000 0.720 126 K HN 0.235 nan 8.250 nan 0.000 0.450 127 Y N 2.428 122.442 120.300 -0.477 0.000 2.574 127 Y HA -0.063 4.486 4.550 -0.002 0.000 0.294 127 Y C 2.200 177.888 175.900 -0.354 0.000 1.142 127 Y CA 1.213 58.911 58.100 -0.670 0.000 1.314 127 Y CB -0.538 37.246 38.460 -1.127 0.000 0.991 127 Y HN 0.363 nan 8.280 nan 0.000 0.555 128 T N -2.601 111.924 114.554 -0.047 0.000 3.144 128 T HA 0.496 4.845 4.350 -0.002 0.000 0.249 128 T C 0.860 175.823 174.700 0.439 0.000 1.089 128 T CA 0.006 62.271 62.100 0.275 0.000 0.989 128 T CB -0.567 68.481 68.868 0.300 0.000 0.992 128 T HN 0.198 nan 8.240 nan 0.000 0.540 129 A N 1.770 124.742 122.820 0.253 0.000 2.531 129 A HA 0.548 4.867 4.320 -0.002 0.000 0.236 129 A C -0.036 177.717 177.584 0.282 0.000 1.062 129 A CA -0.374 51.775 52.037 0.186 0.000 0.760 129 A CB -0.457 18.613 19.000 0.116 0.000 0.995 129 A HN 0.827 nan 8.150 nan 0.000 0.501 130 F N -1.033 118.974 119.950 0.096 0.000 2.745 130 F HA 0.819 5.345 4.527 -0.002 0.000 0.316 130 F C -0.473 175.350 175.800 0.039 0.000 1.155 130 F CA -0.789 57.236 58.000 0.043 0.000 0.937 130 F CB 1.277 40.294 39.000 0.027 0.000 1.361 130 F HN 0.400 nan 8.300 nan 0.000 0.472 131 T N 1.980 116.641 114.554 0.179 0.000 2.886 131 T HA 0.615 4.964 4.350 -0.002 0.000 0.292 131 T C -0.815 173.959 174.700 0.123 0.000 1.012 131 T CA -0.431 61.693 62.100 0.039 0.000 0.982 131 T CB 1.772 70.631 68.868 -0.015 0.000 1.018 131 T HN 0.614 nan 8.240 nan 0.000 0.451 132 I N 5.144 125.762 120.570 0.080 0.000 2.307 132 I HA 0.320 4.489 4.170 -0.002 0.000 0.289 132 I C -2.007 174.110 176.117 -0.001 0.000 1.021 132 I CA -2.275 59.067 61.300 0.070 0.000 1.224 132 I CB 1.506 39.570 38.000 0.107 0.000 1.376 132 I HN 0.325 nan 8.210 nan 0.000 0.470 133 P HA 0.217 nan 4.420 nan 0.000 0.276 133 P C -0.736 176.541 177.300 -0.038 0.000 1.261 133 P CA -0.411 62.669 63.100 -0.034 0.000 0.800 133 P CB 1.251 32.931 31.700 -0.033 0.000 1.066 134 S N -0.422 115.254 115.700 -0.040 0.000 2.664 134 S HA 0.570 5.039 4.470 -0.002 0.000 0.304 134 S C 0.258 174.835 174.600 -0.038 0.000 1.099 134 S CA -0.947 57.228 58.200 -0.040 0.000 1.003 134 S CB 0.396 63.572 63.200 -0.040 0.000 1.092 134 S HN 0.277 nan 8.310 nan 0.000 0.525 135 I N 2.261 122.809 120.570 -0.038 0.000 2.648 135 I HA 0.154 4.323 4.170 -0.002 0.000 0.284 135 I C 1.115 177.215 176.117 -0.028 0.000 1.153 135 I CA 0.226 61.506 61.300 -0.034 0.000 1.426 135 I CB -0.182 37.797 38.000 -0.034 0.000 1.381 135 I HN 0.923 nan 8.210 nan 0.000 0.571 136 N N 4.459 123.145 118.700 -0.024 0.000 2.732 136 N HA -0.278 4.461 4.740 -0.002 0.000 0.250 136 N C 0.138 175.633 175.510 -0.023 0.000 1.097 136 N CA 1.171 54.209 53.050 -0.021 0.000 0.812 136 N CB -0.948 37.527 38.487 -0.019 0.000 1.148 136 N HN 0.817 nan 8.380 nan 0.000 0.572 137 N N -1.042 117.641 118.700 -0.027 0.000 2.708 137 N HA -0.227 4.512 4.740 -0.002 0.000 0.249 137 N C 0.213 175.704 175.510 -0.032 0.000 1.097 137 N CA 1.348 54.379 53.050 -0.031 0.000 0.710 137 N CB -1.115 37.354 38.487 -0.029 0.000 1.032 137 N HN 0.701 nan 8.380 nan 0.000 0.551 138 E N -0.516 119.666 120.200 -0.030 0.000 2.347 138 E HA -0.031 4.318 4.350 -0.002 0.000 0.196 138 E C 0.965 177.545 176.600 -0.033 0.000 1.008 138 E CA 1.133 57.515 56.400 -0.029 0.000 0.852 138 E CB 0.269 29.953 29.700 -0.026 0.000 0.783 138 E HN 0.622 nan 8.360 nan 0.000 0.505 139 T N -1.730 112.802 114.554 -0.038 0.000 2.883 139 T HA 0.466 4.815 4.350 -0.002 0.000 0.296 139 T C -2.836 171.834 174.700 -0.051 0.000 1.117 139 T CA -2.155 59.919 62.100 -0.043 0.000 1.006 139 T CB 1.951 70.793 68.868 -0.043 0.000 1.191 139 T HN -0.293 nan 8.240 nan 0.000 0.508 140 P HA 0.371 nan 4.420 nan 0.000 0.277 140 P C 0.538 177.791 177.300 -0.078 0.000 1.240 140 P CA -0.118 62.941 63.100 -0.068 0.000 0.798 140 P CB 0.180 31.834 31.700 -0.076 0.000 0.979 141 G N 1.645 110.397 108.800 -0.080 0.000 2.484 141 G HA2 0.220 4.179 3.960 -0.002 0.000 0.235 141 G HA3 0.220 4.179 3.960 -0.002 0.000 0.235 141 G C -0.038 174.789 174.900 -0.122 0.000 1.282 141 G CA -0.508 44.542 45.100 -0.083 0.000 0.857 141 G HN 0.414 nan 8.290 nan 0.000 0.571 142 I N 2.423 122.919 120.570 -0.124 0.000 2.322 142 I HA 0.212 4.381 4.170 -0.002 0.000 0.292 142 I C 0.504 176.428 176.117 -0.320 0.000 1.060 142 I CA -0.334 60.833 61.300 -0.223 0.000 1.309 142 I CB 0.609 38.524 38.000 -0.141 0.000 1.415 142 I HN 0.177 nan 8.210 nan 0.000 0.492 143 R N 6.411 126.643 120.500 -0.445 0.000 2.312 143 R HA 0.563 4.902 4.340 -0.002 0.000 0.311 143 R C -1.260 174.639 176.300 -0.668 0.000 1.004 143 R CA -0.674 55.159 56.100 -0.445 0.000 0.902 143 R CB 1.501 31.627 30.300 -0.290 0.000 1.073 143 R HN 0.442 nan 8.270 nan 0.000 0.457 144 Y N 0.116 120.049 120.300 -0.612 0.000 2.638 144 Y HA 0.293 4.842 4.550 -0.002 0.000 0.339 144 Y C 0.214 175.792 175.900 -0.537 0.000 1.084 144 Y CA -0.881 56.843 58.100 -0.628 0.000 1.068 144 Y CB 2.104 40.027 38.460 -0.895 0.000 1.294 144 Y HN 0.461 nan 8.280 nan 0.000 0.480 145 Q N -0.292 119.463 119.800 -0.074 0.000 2.501 145 Q HA 0.521 4.861 4.340 -0.002 0.000 0.288 145 Q C -2.121 173.937 176.000 0.097 0.000 1.051 145 Q CA -1.093 54.755 55.803 0.075 0.000 0.788 145 Q CB 2.252 31.023 28.738 0.054 0.000 1.469 145 Q HN 0.660 nan 8.270 nan 0.000 0.416 146 Y N 0.816 121.238 120.300 0.203 0.000 2.307 146 Y HA 0.242 4.791 4.550 -0.001 0.000 0.324 146 Y C 0.552 176.537 175.900 0.142 0.000 1.238 146 Y CA 0.322 58.544 58.100 0.203 0.000 1.280 146 Y CB 1.446 40.048 38.460 0.238 0.000 1.248 146 Y HN 0.789 nan 8.280 nan 0.000 0.508 147 N N -0.051 118.821 118.700 0.287 0.000 2.197 147 N HA 0.160 4.899 4.740 -0.002 0.000 0.201 147 N C -1.155 174.511 175.510 0.259 0.000 1.148 147 N CA 0.014 53.194 53.050 0.215 0.000 0.883 147 N CB 1.036 39.609 38.487 0.142 0.000 1.012 147 N HN 0.307 nan 8.380 nan 0.000 0.507 148 V N -2.224 117.909 119.914 0.366 0.000 3.141 148 V HA 0.474 4.593 4.120 -0.002 0.000 0.312 148 V C -0.121 176.173 176.094 0.334 0.000 1.157 148 V CA -1.340 61.167 62.300 0.345 0.000 1.041 148 V CB 1.489 33.539 31.823 0.378 0.000 1.071 148 V HN -0.091 nan 8.190 nan 0.000 0.441 149 L N 3.530 124.916 121.223 0.272 0.000 2.667 149 L HA 0.199 4.538 4.340 -0.002 0.000 0.278 149 L C -1.989 174.953 176.870 0.120 0.000 1.217 149 L CA -0.497 54.460 54.840 0.194 0.000 0.935 149 L CB 0.181 42.317 42.059 0.127 0.000 1.193 149 L HN 0.580 nan 8.230 nan 0.000 0.493 150 P HA 0.188 nan 4.420 nan 0.000 0.287 150 P C -1.149 176.131 177.300 -0.033 0.000 1.270 150 P CA -0.789 62.101 63.100 -0.350 0.000 0.844 150 P CB 1.007 32.178 31.700 -0.882 0.000 1.068 151 Q N 0.205 120.083 119.800 0.129 0.000 2.332 151 Q HA 0.383 4.723 4.340 -0.002 0.000 0.263 151 Q C 1.083 177.255 176.000 0.287 0.000 0.979 151 Q CA 0.741 56.701 55.803 0.262 0.000 0.885 151 Q CB 0.254 29.148 28.738 0.260 0.000 1.218 151 Q HN 0.902 nan 8.270 nan 0.000 0.405 152 G N 1.896 110.847 108.800 0.251 0.000 2.213 152 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.236 152 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.236 152 G C -0.716 174.361 174.900 0.295 0.000 0.991 152 G CA -0.152 45.153 45.100 0.341 0.000 0.629 152 G HN 0.649 nan 8.290 nan 0.000 0.517 153 W N 2.781 123.958 121.300 -0.204 0.000 2.331 153 W HA 0.728 5.387 4.660 -0.001 0.000 0.306 153 W C 0.964 177.257 176.519 -0.378 0.000 1.162 153 W CA -1.232 55.830 57.345 -0.473 0.000 1.232 153 W CB 0.715 29.680 29.460 -0.825 0.000 1.235 153 W HN 0.024 nan 8.180 nan 0.000 0.479 154 K N 3.163 123.038 120.400 -0.876 0.000 2.515 154 K HA -0.023 4.296 4.320 -0.002 0.000 0.196 154 K C 1.917 177.827 176.600 -1.149 0.000 1.038 154 K CA 0.965 56.595 56.287 -1.095 0.000 0.967 154 K CB 0.041 31.534 32.500 -1.678 0.000 0.780 154 K HN 0.732 nan 8.250 nan 0.000 0.483 155 G N 0.271 107.880 108.800 -1.985 0.000 2.464 155 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.217 155 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.217 155 G C 1.387 175.579 174.900 -1.181 0.000 1.138 155 G CA 0.202 44.190 45.100 -1.852 0.000 0.793 155 G HN 0.150 nan 8.290 nan 0.000 0.539 156 S N 1.707 116.774 115.700 -1.055 0.000 2.345 156 S HA -0.059 4.410 4.470 -0.002 0.000 0.220 156 S C 0.043 174.224 174.600 -0.697 0.000 1.031 156 S CA 1.368 59.109 58.200 -0.764 0.000 0.996 156 S CB -0.823 61.747 63.200 -1.049 0.000 0.882 156 S HN 0.338 nan 8.310 nan 0.000 0.445 157 P HA 0.031 nan 4.420 nan 0.000 0.217 157 P C 1.367 178.572 177.300 -0.158 0.000 1.151 157 P CA 1.353 64.312 63.100 -0.234 0.000 0.828 157 P CB -0.176 31.399 31.700 -0.209 0.000 0.788 158 A N -0.110 122.544 122.820 -0.276 0.000 1.940 158 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 158 A C 2.326 179.786 177.584 -0.208 0.000 1.176 158 A CA 1.482 53.362 52.037 -0.262 0.000 0.631 158 A CB -1.546 17.207 19.000 -0.412 0.000 0.814 158 A HN 0.136 nan 8.150 nan 0.000 0.446 159 I N -2.658 117.820 120.570 -0.154 0.000 2.333 159 I HA -0.095 4.074 4.170 -0.002 0.000 0.246 159 I C 2.089 178.236 176.117 0.050 0.000 1.106 159 I CA 0.920 62.209 61.300 -0.018 0.000 1.411 159 I CB -0.103 37.949 38.000 0.088 0.000 1.082 159 I HN 0.397 nan 8.210 nan 0.000 0.420 160 F N 1.325 121.231 119.950 -0.074 0.000 2.748 160 F HA -0.076 4.450 4.527 -0.001 0.000 0.299 160 F C 2.318 178.101 175.800 -0.029 0.000 1.154 160 F CA 0.729 58.727 58.000 -0.003 0.000 1.446 160 F CB -0.248 38.822 39.000 0.117 0.000 1.112 160 F HN 0.048 nan 8.300 nan 0.000 0.584 161 Q N 0.163 119.960 119.800 -0.004 0.000 2.082 161 Q HA -0.309 4.030 4.340 -0.002 0.000 0.211 161 Q C 2.409 178.310 176.000 -0.165 0.000 1.002 161 Q CA 3.023 58.790 55.803 -0.061 0.000 0.868 161 Q CB -0.235 28.463 28.738 -0.068 0.000 0.931 161 Q HN 0.541 nan 8.270 nan 0.000 0.414 162 S N -0.329 115.255 115.700 -0.194 0.000 2.383 162 S HA -0.139 4.330 4.470 -0.002 0.000 0.229 162 S C 2.055 176.472 174.600 -0.305 0.000 1.030 162 S CA 1.503 59.584 58.200 -0.200 0.000 1.002 162 S CB -0.330 62.779 63.200 -0.151 0.000 0.829 162 S HN 0.255 nan 8.310 nan 0.000 0.467 163 S N 1.527 116.905 115.700 -0.537 0.000 2.387 163 S HA 0.098 4.567 4.470 -0.002 0.000 0.226 163 S C 1.800 175.970 174.600 -0.717 0.000 1.026 163 S CA 1.132 58.894 58.200 -0.731 0.000 0.972 163 S CB -0.415 62.060 63.200 -1.209 0.000 0.814 163 S HN 0.384 nan 8.310 nan 0.000 0.477 164 M N 2.318 121.548 119.600 -0.617 0.000 2.117 164 M HA -0.059 4.420 4.480 -0.002 0.000 0.262 164 M C 1.975 178.132 176.300 -0.238 0.000 1.065 164 M CA 1.620 56.773 55.300 -0.245 0.000 1.114 164 M CB -1.438 31.169 32.600 0.013 0.000 1.361 164 M HN 0.171 nan 8.290 nan 0.000 0.408 165 T N 0.438 114.867 114.554 -0.208 0.000 2.746 165 T HA -0.143 4.206 4.350 -0.002 0.000 0.267 165 T C 1.805 176.402 174.700 -0.171 0.000 1.039 165 T CA 1.614 63.626 62.100 -0.147 0.000 1.142 165 T CB -0.137 68.667 68.868 -0.107 0.000 0.866 165 T HN 0.431 nan 8.240 nan 0.000 0.444 166 K N 0.609 120.872 120.400 -0.229 0.000 2.026 166 K HA 0.026 4.345 4.320 -0.002 0.000 0.208 166 K C 2.226 178.633 176.600 -0.322 0.000 1.048 166 K CA 1.189 57.353 56.287 -0.204 0.000 0.929 166 K CB -0.334 32.058 32.500 -0.180 0.000 0.713 166 K HN 0.319 nan 8.250 nan 0.000 0.439 167 I N 1.165 121.360 120.570 -0.624 0.000 2.208 167 I HA -0.289 3.880 4.170 -0.002 0.000 0.245 167 I C 2.009 177.905 176.117 -0.368 0.000 1.097 167 I CA 1.372 62.132 61.300 -0.900 0.000 1.363 167 I CB -0.232 37.191 38.000 -0.962 0.000 1.051 167 I HN 0.139 nan 8.210 nan 0.000 0.413 168 L N -0.175 120.909 121.223 -0.232 0.000 2.509 168 L HA -0.020 4.319 4.340 -0.002 0.000 0.222 168 L C 2.445 179.290 176.870 -0.041 0.000 1.123 168 L CA 0.138 54.908 54.840 -0.118 0.000 0.856 168 L CB -0.490 41.521 42.059 -0.080 0.000 0.985 168 L HN 0.240 nan 8.230 nan 0.000 0.456 169 E N 1.536 121.705 120.200 -0.052 0.000 2.048 169 E HA -0.233 4.116 4.350 -0.002 0.000 0.202 169 E C -0.504 176.106 176.600 0.018 0.000 1.021 169 E CA 2.083 58.477 56.400 -0.011 0.000 0.825 169 E CB -0.920 28.773 29.700 -0.010 0.000 0.756 169 E HN 0.312 nan 8.360 nan 0.000 0.454 170 P HA -0.121 nan 4.420 nan 0.000 0.216 170 P C 1.573 178.881 177.300 0.014 0.000 1.153 170 P CA 0.996 64.141 63.100 0.076 0.000 0.848 170 P CB -0.449 31.372 31.700 0.202 0.000 0.787 171 F N 0.986 120.786 119.950 -0.250 0.000 2.161 171 F HA -0.154 4.372 4.527 -0.001 0.000 0.300 171 F C 2.361 178.077 175.800 -0.140 0.000 1.089 171 F CA 1.531 59.351 58.000 -0.300 0.000 1.282 171 F CB -0.259 38.421 39.000 -0.534 0.000 1.010 171 F HN -0.272 nan 8.300 nan 0.000 0.485 172 R N 0.104 120.609 120.500 0.008 0.000 2.073 172 R HA -0.139 4.200 4.340 -0.002 0.000 0.229 172 R C 2.409 178.653 176.300 -0.094 0.000 1.120 172 R CA 1.332 57.414 56.100 -0.029 0.000 0.967 172 R CB -0.427 29.888 30.300 0.025 0.000 0.862 172 R HN 0.204 nan 8.270 nan 0.000 0.436 173 K N 1.160 121.520 120.400 -0.067 0.000 2.032 173 K HA -0.234 4.085 4.320 -0.002 0.000 0.209 173 K C 1.884 178.425 176.600 -0.098 0.000 1.048 173 K CA 1.756 58.008 56.287 -0.059 0.000 0.927 173 K CB 0.059 32.544 32.500 -0.026 0.000 0.712 173 K HN 0.241 nan 8.250 nan 0.000 0.441 174 Q N -0.270 119.440 119.800 -0.149 0.000 2.297 174 Q HA -0.068 4.271 4.340 -0.002 0.000 0.204 174 Q C -0.198 175.656 176.000 -0.243 0.000 0.962 174 Q CA 0.957 56.655 55.803 -0.175 0.000 0.879 174 Q CB 0.164 28.802 28.738 -0.166 0.000 0.947 174 Q HN 0.319 nan 8.270 nan 0.000 0.462 175 N N 0.028 118.527 118.700 -0.335 0.000 2.765 175 N HA 0.127 4.866 4.740 -0.002 0.000 0.277 175 N C -2.400 173.003 175.510 -0.179 0.000 1.750 175 N CA -1.028 51.836 53.050 -0.309 0.000 0.827 175 N CB 1.242 39.402 38.487 -0.544 0.000 1.200 175 N HN -0.071 nan 8.380 nan 0.000 0.494 176 P HA -0.162 nan 4.420 nan 0.000 0.219 176 P C 0.063 177.336 177.300 -0.045 0.000 1.144 176 P CA 1.346 64.407 63.100 -0.065 0.000 0.806 176 P CB 0.296 31.964 31.700 -0.053 0.000 0.771 177 D N -1.454 118.918 120.400 -0.047 0.000 2.369 177 D HA 0.165 4.804 4.640 -0.002 0.000 0.211 177 D C 0.685 176.983 176.300 -0.004 0.000 1.077 177 D CA 0.089 54.074 54.000 -0.024 0.000 0.842 177 D CB 0.330 41.116 40.800 -0.022 0.000 0.947 177 D HN 0.254 nan 8.370 nan 0.000 0.509 178 I N 1.425 121.996 120.570 0.002 0.000 2.359 178 I HA 0.143 4.312 4.170 -0.002 0.000 0.294 178 I C 0.070 176.227 176.117 0.068 0.000 0.987 178 I CA -0.987 60.347 61.300 0.057 0.000 1.225 178 I CB 2.274 40.334 38.000 0.099 0.000 1.366 178 I HN -0.282 nan 8.210 nan 0.000 0.466 179 V N 8.072 128.028 119.914 0.070 0.000 2.407 179 V HA 0.540 4.659 4.120 -0.002 0.000 0.278 179 V C -0.366 175.793 176.094 0.108 0.000 1.037 179 V CA -0.194 62.144 62.300 0.062 0.000 0.900 179 V CB 1.210 33.038 31.823 0.008 0.000 0.983 179 V HN 0.546 nan 8.190 nan 0.000 0.459 180 I N 7.826 128.467 120.570 0.119 0.000 2.389 180 I HA 0.442 4.611 4.170 -0.002 0.000 0.288 180 I C -1.300 174.943 176.117 0.209 0.000 0.999 180 I CA -0.698 60.689 61.300 0.145 0.000 1.129 180 I CB 1.713 39.771 38.000 0.096 0.000 1.288 180 I HN 0.766 nan 8.210 nan 0.000 0.444 181 Y N 6.206 126.576 120.300 0.116 0.000 2.391 181 Y HA 0.390 4.939 4.550 -0.001 0.000 0.341 181 Y C -0.705 175.346 175.900 0.252 0.000 0.965 181 Y CA -0.841 57.342 58.100 0.137 0.000 1.067 181 Y CB 1.679 40.196 38.460 0.094 0.000 1.199 181 Y HN 0.544 nan 8.280 nan 0.000 0.450 182 Q N 5.241 124.848 119.800 -0.321 0.000 2.271 182 Q HA 0.339 4.678 4.340 -0.002 0.000 0.258 182 Q C -2.144 173.510 176.000 -0.577 0.000 0.936 182 Q CA -0.818 54.822 55.803 -0.272 0.000 0.909 182 Q CB 1.220 29.899 28.738 -0.099 0.000 1.253 182 Q HN 0.785 nan 8.270 nan 0.000 0.440 183 Y N 6.239 126.360 120.300 -0.298 0.000 2.322 183 Y HA 0.277 4.826 4.550 -0.002 0.000 0.324 183 Y C 0.027 175.964 175.900 0.062 0.000 1.027 183 Y CA -0.389 57.592 58.100 -0.198 0.000 1.179 183 Y CB 0.619 38.972 38.460 -0.177 0.000 1.136 183 Y HN 0.967 nan 8.280 nan 0.000 0.449 184 M N 1.442 120.732 119.600 -0.518 0.000 7.319 184 M HA -0.403 4.076 4.480 -0.002 0.000 0.313 184 M C 0.125 176.461 176.300 0.060 0.000 0.480 184 M CA 2.135 57.284 55.300 -0.251 0.000 1.311 184 M CB -0.931 31.586 32.600 -0.138 0.000 0.421 184 M HN 0.621 nan 8.290 nan 0.000 0.747 185 D N 1.324 121.833 120.400 0.182 0.000 2.349 185 D HA 0.142 4.781 4.640 -0.002 0.000 0.224 185 D C -0.155 176.179 176.300 0.058 0.000 1.029 185 D CA 0.740 54.834 54.000 0.156 0.000 0.879 185 D CB -0.130 40.755 40.800 0.141 0.000 0.906 185 D HN 0.362 nan 8.370 nan 0.000 0.528 186 D N 0.279 120.761 120.400 0.136 0.000 2.350 186 D HA 0.336 4.975 4.640 -0.002 0.000 0.238 186 D C -0.422 175.892 176.300 0.024 0.000 0.989 186 D CA -0.692 53.336 54.000 0.048 0.000 0.921 186 D CB 2.434 43.245 40.800 0.019 0.000 1.297 186 D HN -0.162 nan 8.370 nan 0.000 0.490 187 L N 1.159 122.317 121.223 -0.109 0.000 2.329 187 L HA 0.339 4.678 4.340 -0.002 0.000 0.279 187 L C -1.349 175.412 176.870 -0.182 0.000 1.014 187 L CA -0.657 54.151 54.840 -0.055 0.000 0.814 187 L CB 1.039 43.054 42.059 -0.075 0.000 1.257 187 L HN 0.279 nan 8.230 nan 0.000 0.424 188 Y N 3.332 123.676 120.300 0.073 0.000 2.328 188 Y HA 0.583 5.132 4.550 -0.002 0.000 0.337 188 Y C -0.265 175.694 175.900 0.099 0.000 0.966 188 Y CA -0.852 57.318 58.100 0.115 0.000 1.136 188 Y CB 1.783 40.371 38.460 0.214 0.000 1.170 188 Y HN 0.182 nan 8.280 nan 0.000 0.470 189 V N 3.382 123.381 119.914 0.142 0.000 2.350 189 V HA 0.734 4.853 4.120 -0.002 0.000 0.285 189 V C 0.254 176.458 176.094 0.183 0.000 1.014 189 V CA -0.786 61.591 62.300 0.129 0.000 0.831 189 V CB 1.237 33.087 31.823 0.045 0.000 1.000 189 V HN 0.912 nan 8.190 nan 0.000 0.433 190 G N 2.887 111.783 108.800 0.161 0.000 2.416 190 G HA2 0.769 4.728 3.960 -0.002 0.000 0.329 190 G HA3 0.769 4.728 3.960 -0.002 0.000 0.329 190 G C -0.450 174.545 174.900 0.159 0.000 1.173 190 G CA -0.186 44.993 45.100 0.132 0.000 0.929 190 G HN 0.932 nan 8.290 nan 0.000 0.475 191 S N -0.222 115.575 115.700 0.161 0.000 2.638 191 S HA 0.522 4.991 4.470 -0.002 0.000 0.274 191 S C -0.842 173.788 174.600 0.051 0.000 1.157 191 S CA -0.768 57.524 58.200 0.152 0.000 0.826 191 S CB 2.369 65.754 63.200 0.308 0.000 1.139 191 S HN 0.287 nan 8.310 nan 0.000 0.474 192 D N 0.600 121.026 120.400 0.043 0.000 2.402 192 D HA 0.337 4.976 4.640 -0.002 0.000 0.216 192 D C 0.324 176.641 176.300 0.028 0.000 1.128 192 D CA -0.009 53.996 54.000 0.009 0.000 0.833 192 D CB 0.006 40.804 40.800 -0.005 0.000 0.971 192 D HN 0.438 nan 8.370 nan 0.000 0.503 193 L N 0.955 122.224 121.223 0.077 0.000 2.476 193 L HA 0.057 4.396 4.340 -0.002 0.000 0.264 193 L C 1.237 178.149 176.870 0.069 0.000 1.224 193 L CA -0.127 54.761 54.840 0.081 0.000 0.821 193 L CB 0.460 42.590 42.059 0.120 0.000 1.101 193 L HN -0.040 nan 8.230 nan 0.000 0.488 194 E N 1.025 121.259 120.200 0.056 0.000 2.404 194 E HA -0.079 4.270 4.350 -0.002 0.000 0.261 194 E C 0.860 177.509 176.600 0.080 0.000 1.074 194 E CA -0.212 56.215 56.400 0.044 0.000 0.917 194 E CB 0.993 30.712 29.700 0.032 0.000 0.965 194 E HN 0.508 nan 8.360 nan 0.000 0.433 195 I N 4.210 124.821 120.570 0.067 0.000 2.194 195 I HA -0.208 3.961 4.170 -0.002 0.000 0.246 195 I C 1.944 178.136 176.117 0.126 0.000 1.093 195 I CA 2.460 63.822 61.300 0.104 0.000 1.355 195 I CB -0.502 37.544 38.000 0.077 0.000 1.046 195 I HN 0.725 nan 8.210 nan 0.000 0.413 196 G N -1.102 107.749 108.800 0.085 0.000 2.408 196 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.217 196 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.217 196 G C 1.549 176.496 174.900 0.078 0.000 1.150 196 G CA 0.499 45.643 45.100 0.073 0.000 0.776 196 G HN 0.492 nan 8.290 nan 0.000 0.542 197 Q N -0.753 119.097 119.800 0.082 0.000 2.123 197 Q HA -0.089 4.250 4.340 -0.002 0.000 0.199 197 Q C 2.202 178.259 176.000 0.095 0.000 0.966 197 Q CA 1.264 57.112 55.803 0.075 0.000 0.845 197 Q CB -0.160 28.616 28.738 0.064 0.000 0.907 197 Q HN 0.735 nan 8.270 nan 0.000 0.439 198 H N 1.099 120.197 119.070 0.047 0.000 2.299 198 H HA -0.021 4.534 4.556 -0.002 0.000 0.302 198 H C 2.011 177.374 175.328 0.059 0.000 1.078 198 H CA 1.653 57.734 56.048 0.055 0.000 1.323 198 H CB 0.261 30.053 29.762 0.049 0.000 1.381 198 H HN 0.026 nan 8.280 nan 0.000 0.498 199 R N -0.615 119.955 120.500 0.117 0.000 2.127 199 R HA -0.102 4.237 4.340 -0.002 0.000 0.238 199 R C 2.160 178.465 176.300 0.009 0.000 1.134 199 R CA 1.652 57.784 56.100 0.055 0.000 0.975 199 R CB -0.551 29.806 30.300 0.095 0.000 0.865 199 R HN 0.373 nan 8.270 nan 0.000 0.447 200 T N 1.327 115.897 114.554 0.026 0.000 2.777 200 T HA -0.059 4.290 4.350 -0.002 0.000 0.266 200 T C 1.756 176.481 174.700 0.042 0.000 1.040 200 T CA 0.980 63.100 62.100 0.033 0.000 1.141 200 T CB 0.026 68.919 68.868 0.042 0.000 0.868 200 T HN 0.115 nan 8.240 nan 0.000 0.444 201 K N 0.898 121.316 120.400 0.030 0.000 2.097 201 K HA 0.060 4.380 4.320 -0.002 0.000 0.205 201 K C 2.218 178.866 176.600 0.081 0.000 1.050 201 K CA 0.655 57.013 56.287 0.118 0.000 0.938 201 K CB -0.443 32.114 32.500 0.095 0.000 0.718 201 K HN 0.311 nan 8.250 nan 0.000 0.442 202 I N 1.340 121.857 120.570 -0.088 0.000 2.142 202 I HA -0.245 3.924 4.170 -0.002 0.000 0.240 202 I C 2.406 178.478 176.117 -0.075 0.000 1.078 202 I CA 1.370 62.590 61.300 -0.133 0.000 1.343 202 I CB -1.027 36.882 38.000 -0.152 0.000 1.046 202 I HN 0.184 nan 8.210 nan 0.000 0.405 203 E N 1.341 121.527 120.200 -0.023 0.000 2.085 203 E HA -0.273 4.076 4.350 -0.002 0.000 0.194 203 E C 2.106 178.722 176.600 0.026 0.000 0.994 203 E CA 1.782 58.182 56.400 0.000 0.000 0.801 203 E CB -0.270 29.439 29.700 0.015 0.000 0.743 203 E HN 0.502 nan 8.360 nan 0.000 0.453 204 E N -0.118 120.129 120.200 0.078 0.000 2.051 204 E HA -0.189 4.160 4.350 -0.002 0.000 0.192 204 E C 2.269 178.979 176.600 0.184 0.000 0.991 204 E CA 1.168 57.674 56.400 0.176 0.000 0.799 204 E CB -0.318 29.567 29.700 0.310 0.000 0.748 204 E HN 0.403 nan 8.360 nan 0.000 0.449 205 L N 0.661 121.828 121.223 -0.092 0.000 2.042 205 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 205 L C 2.647 179.437 176.870 -0.133 0.000 1.076 205 L CA 1.373 55.943 54.840 -0.449 0.000 0.749 205 L CB -0.202 41.406 42.059 -0.751 0.000 0.893 205 L HN 0.184 nan 8.230 nan 0.000 0.432 206 R N -0.914 119.538 120.500 -0.079 0.000 2.120 206 R HA -0.175 4.164 4.340 -0.002 0.000 0.234 206 R C 2.181 178.491 176.300 0.016 0.000 1.123 206 R CA 0.966 57.046 56.100 -0.033 0.000 0.975 206 R CB -0.211 30.071 30.300 -0.030 0.000 0.866 206 R HN 0.493 nan 8.270 nan 0.000 0.446 207 Q N -0.171 119.649 119.800 0.032 0.000 2.079 207 Q HA -0.117 4.222 4.340 -0.002 0.000 0.200 207 Q C 2.042 178.056 176.000 0.024 0.000 0.974 207 Q CA 1.379 57.188 55.803 0.008 0.000 0.840 207 Q CB -0.305 28.415 28.738 -0.029 0.000 0.898 207 Q HN 0.596 nan 8.270 nan 0.000 0.430 208 H N -0.118 118.986 119.070 0.057 0.000 2.321 208 H HA -0.092 4.463 4.556 -0.002 0.000 0.300 208 H C 2.010 177.459 175.328 0.202 0.000 1.087 208 H CA 0.930 57.064 56.048 0.143 0.000 1.319 208 H CB 0.185 30.011 29.762 0.107 0.000 1.379 208 H HN 0.113 nan 8.280 nan 0.000 0.501 209 L N 0.606 121.955 121.223 0.211 0.000 2.046 209 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 209 L C 2.653 179.634 176.870 0.185 0.000 1.077 209 L CA 0.962 55.896 54.840 0.157 0.000 0.747 209 L CB -1.323 40.751 42.059 0.026 0.000 0.896 209 L HN 0.191 nan 8.230 nan 0.000 0.432 210 L N -0.662 120.631 121.223 0.117 0.000 2.187 210 L HA -0.189 4.150 4.340 -0.002 0.000 0.213 210 L C 2.451 179.370 176.870 0.082 0.000 1.100 210 L CA 1.367 56.254 54.840 0.079 0.000 0.765 210 L CB -0.346 41.735 42.059 0.037 0.000 0.904 210 L HN 0.084 nan 8.230 nan 0.000 0.437 211 R N -1.449 119.118 120.500 0.112 0.000 2.235 211 R HA -0.061 4.279 4.340 -0.002 0.000 0.213 211 R C 1.348 177.600 176.300 -0.080 0.000 1.059 211 R CA 0.695 56.785 56.100 -0.016 0.000 0.997 211 R CB -0.545 29.707 30.300 -0.080 0.000 0.884 211 R HN 0.512 nan 8.270 nan 0.000 0.462 212 W N -0.779 120.539 121.300 0.029 0.000 3.132 212 W HA 0.293 4.952 4.660 -0.002 0.000 0.364 212 W C 0.563 177.094 176.519 0.020 0.000 1.129 212 W CA 0.620 57.989 57.345 0.040 0.000 1.815 212 W CB 0.801 30.300 29.460 0.066 0.000 1.099 212 W HN 0.318 nan 8.180 nan 0.000 0.605 213 G N 0.938 109.841 108.800 0.172 0.000 2.850 213 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.207 213 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.207 213 G C 0.402 175.327 174.900 0.042 0.000 1.302 213 G CA -0.139 45.016 45.100 0.091 0.000 0.832 213 G HN 0.024 nan 8.290 nan 0.000 0.543 214 L N 1.776 123.006 121.223 0.012 0.000 2.558 214 L HA 0.434 4.773 4.340 -0.002 0.000 0.301 214 L C 0.644 177.504 176.870 -0.017 0.000 1.267 214 L CA 0.958 55.765 54.840 -0.055 0.000 0.854 214 L CB -0.453 41.545 42.059 -0.100 0.000 1.103 214 L HN 0.467 nan 8.230 nan 0.000 0.522 232 Y N 2.277 122.558 120.300 -0.032 0.000 2.511 232 Y HA 0.550 5.100 4.550 -0.001 0.000 0.332 232 Y C 0.097 175.993 175.900 -0.006 0.000 1.177 232 Y CA -0.331 57.761 58.100 -0.013 0.000 1.422 232 Y CB 0.847 39.297 38.460 -0.016 0.000 1.271 232 Y HN 0.434 nan 8.280 nan 0.000 0.550 233 E N 6.894 127.139 120.200 0.074 0.000 2.186 233 E HA 0.417 4.766 4.350 -0.002 0.000 0.255 233 E C -1.397 174.993 176.600 -0.350 0.000 0.881 233 E CA -0.441 55.870 56.400 -0.148 0.000 0.752 233 E CB 0.551 30.236 29.700 -0.025 0.000 1.176 233 E HN 0.691 nan 8.360 nan 0.000 0.421 234 L N 2.631 123.560 121.223 -0.491 0.000 2.365 234 L HA 0.537 4.876 4.340 -0.002 0.000 0.267 234 L C 0.020 176.396 176.870 -0.823 0.000 1.033 234 L CA -0.991 53.580 54.840 -0.449 0.000 0.802 234 L CB 1.202 43.122 42.059 -0.232 0.000 1.267 234 L HN 0.497 nan 8.230 nan 0.000 0.457 235 H N -0.095 118.812 119.070 -0.270 0.000 2.651 235 H HA 0.175 4.730 4.556 -0.002 0.000 0.252 235 H C -2.188 172.631 175.328 -0.848 0.000 1.365 235 H CA -1.410 54.400 56.048 -0.398 0.000 1.539 235 H CB 1.264 30.906 29.762 -0.199 0.000 1.621 235 H HN 0.333 nan 8.280 nan 0.000 0.526 236 P HA -0.183 nan 4.420 nan 0.000 0.215 236 P C 1.585 178.411 177.300 -0.790 0.000 1.157 236 P CA 1.353 63.372 63.100 -1.801 0.000 0.868 236 P CB 0.357 31.366 31.700 -1.152 0.000 0.788 237 D N 0.322 120.466 120.400 -0.426 0.000 2.271 237 D HA -0.204 4.435 4.640 -0.002 0.000 0.207 237 D C 1.284 177.519 176.300 -0.108 0.000 0.983 237 D CA 1.404 55.287 54.000 -0.195 0.000 0.878 237 D CB -0.567 40.151 40.800 -0.137 0.000 0.920 237 D HN 0.108 nan 8.370 nan 0.000 0.479 238 K N -0.858 119.466 120.400 -0.127 0.000 2.417 238 K HA 0.092 4.411 4.320 -0.002 0.000 0.196 238 K C -0.487 176.231 176.600 0.198 0.000 1.023 238 K CA -0.346 55.954 56.287 0.022 0.000 1.122 238 K CB 0.049 32.570 32.500 0.034 0.000 0.850 238 K HN 0.080 nan 8.250 nan 0.000 0.521 239 W N 2.185 123.507 121.300 0.036 0.000 2.422 239 W HA 0.187 4.846 4.660 -0.002 0.000 0.349 239 W C 0.171 176.712 176.519 0.035 0.000 1.062 239 W CA -0.903 56.467 57.345 0.041 0.000 1.497 239 W CB -0.562 28.912 29.460 0.023 0.000 1.407 239 W HN -0.030 nan 8.180 nan 0.000 0.393 240 T N -1.539 113.162 114.554 0.244 0.000 2.844 240 T HA 0.634 4.983 4.350 -0.002 0.000 0.274 240 T C 1.067 175.843 174.700 0.127 0.000 0.991 240 T CA -0.855 61.337 62.100 0.154 0.000 0.983 240 T CB 0.247 69.181 68.868 0.110 0.000 1.310 240 T HN 0.100 nan 8.240 nan 0.000 0.596 241 V N -0.549 119.426 119.914 0.101 0.000 4.129 241 V HA 0.038 4.157 4.120 -0.002 0.000 0.295 241 V C 0.627 176.768 176.094 0.079 0.000 1.089 241 V CA 0.778 63.133 62.300 0.091 0.000 1.224 241 V CB -0.931 30.940 31.823 0.080 0.000 1.172 241 V HN 1.132 nan 8.190 nan 0.000 0.470 242 Q N -1.136 118.714 119.800 0.083 0.000 2.461 242 Q HA 0.149 4.488 4.340 -0.002 0.000 0.152 242 Q C -2.070 174.008 176.000 0.131 0.000 0.497 242 Q CA -0.035 55.814 55.803 0.076 0.000 1.066 242 Q CB -1.140 27.605 28.738 0.011 0.000 1.421 242 Q HN 0.849 nan 8.270 nan 0.000 0.321 243 P HA 0.029 nan 4.420 nan 0.000 0.282 243 P C -0.064 177.382 177.300 0.244 0.000 1.294 243 P CA 0.048 63.260 63.100 0.186 0.000 0.852 243 P CB 0.682 32.440 31.700 0.097 0.000 1.287 244 I N -0.773 119.935 120.570 0.229 0.000 2.378 244 I HA 0.207 4.376 4.170 -0.002 0.000 0.291 244 I C -0.143 176.046 176.117 0.120 0.000 0.992 244 I CA -0.910 60.525 61.300 0.225 0.000 1.154 244 I CB 1.728 39.897 38.000 0.282 0.000 1.315 244 I HN -0.056 nan 8.210 nan 0.000 0.448 245 V N 7.067 127.049 119.914 0.114 0.000 2.630 245 V HA 0.511 4.630 4.120 -0.002 0.000 0.305 245 V C -0.036 176.107 176.094 0.082 0.000 1.046 245 V CA -0.728 61.619 62.300 0.079 0.000 0.934 245 V CB 1.887 33.754 31.823 0.073 0.000 1.003 245 V HN 0.467 nan 8.190 nan 0.000 0.451 246 L N 4.575 125.842 121.223 0.073 0.000 2.330 246 L HA 0.616 4.955 4.340 -0.002 0.000 0.271 246 L C -2.312 174.629 176.870 0.119 0.000 1.013 246 L CA -1.758 53.143 54.840 0.101 0.000 0.816 246 L CB 2.058 44.169 42.059 0.086 0.000 1.287 246 L HN 0.437 nan 8.230 nan 0.000 0.435 247 P HA 0.244 nan 4.420 nan 0.000 0.278 247 P C -1.314 176.090 177.300 0.174 0.000 1.238 247 P CA -0.501 62.667 63.100 0.114 0.000 0.794 247 P CB 0.950 32.673 31.700 0.038 0.000 0.955 248 E N 1.803 122.047 120.200 0.074 0.000 2.113 248 E HA 0.435 4.784 4.350 -0.002 0.000 0.273 248 E C -0.243 176.347 176.600 -0.018 0.000 0.924 248 E CA -0.441 56.017 56.400 0.097 0.000 0.764 248 E CB 1.063 30.799 29.700 0.060 0.000 1.104 248 E HN 0.345 nan 8.360 nan 0.000 0.406 249 K N 0.555 120.952 120.400 -0.005 0.000 2.615 249 K HA 0.488 4.807 4.320 -0.002 0.000 0.291 249 K C -1.706 174.835 176.600 -0.098 0.000 1.017 249 K CA -1.222 54.937 56.287 -0.213 0.000 0.882 249 K CB 1.072 33.252 32.500 -0.534 0.000 1.522 249 K HN 0.234 nan 8.250 nan 0.000 0.412 250 D N 0.131 120.451 120.400 -0.133 0.000 2.198 250 D HA 0.402 5.041 4.640 -0.002 0.000 0.247 250 D C -0.693 175.551 176.300 -0.094 0.000 1.010 250 D CA -0.448 53.538 54.000 -0.023 0.000 0.880 250 D CB 1.643 42.434 40.800 -0.014 0.000 1.209 250 D HN 0.720 nan 8.370 nan 0.000 0.451 251 S N 0.388 116.106 115.700 0.031 0.000 3.385 251 S HA -0.173 4.296 4.470 -0.002 0.000 0.613 251 S C -1.338 173.229 174.600 -0.055 0.000 0.653 251 S CA -0.387 57.825 58.200 0.021 0.000 1.401 251 S CB -1.227 61.954 63.200 -0.031 0.000 1.031 251 S HN 0.478 nan 8.310 nan 0.000 0.883 252 W N 3.346 124.647 121.300 0.001 0.000 2.520 252 W HA 0.598 5.257 4.660 -0.002 0.000 0.323 252 W C 0.790 177.311 176.519 0.003 0.000 1.062 252 W CA -0.349 56.998 57.345 0.002 0.000 1.215 252 W CB 1.870 31.331 29.460 0.002 0.000 1.340 252 W HN 0.540 nan 8.180 nan 0.000 0.516 253 T N 1.218 115.909 114.554 0.228 0.000 2.944 253 T HA 0.188 4.537 4.350 -0.002 0.000 0.284 253 T C 1.045 175.839 174.700 0.156 0.000 1.010 253 T CA -0.597 61.587 62.100 0.139 0.000 1.025 253 T CB 1.522 70.431 68.868 0.069 0.000 1.079 253 T HN 0.225 nan 8.240 nan 0.000 0.516 254 V N 2.703 122.677 119.914 0.100 0.000 2.255 254 V HA -0.176 3.943 4.120 -0.002 0.000 0.247 254 V C 2.482 178.629 176.094 0.089 0.000 1.051 254 V CA 2.417 64.765 62.300 0.081 0.000 1.018 254 V CB -0.836 31.019 31.823 0.053 0.000 0.641 254 V HN 0.874 nan 8.190 nan 0.000 0.445 255 N N 0.296 119.042 118.700 0.077 0.000 2.094 255 N HA -0.213 4.526 4.740 -0.002 0.000 0.191 255 N C 1.455 177.028 175.510 0.104 0.000 1.023 255 N CA 1.913 55.007 53.050 0.073 0.000 0.857 255 N CB -0.234 38.281 38.487 0.047 0.000 1.013 255 N HN 0.478 nan 8.380 nan 0.000 0.426 256 D N -0.078 120.405 120.400 0.139 0.000 2.144 256 D HA -0.107 4.532 4.640 -0.002 0.000 0.199 256 D C 1.885 178.386 176.300 0.335 0.000 0.984 256 D CA 0.671 54.803 54.000 0.220 0.000 0.834 256 D CB -0.152 40.800 40.800 0.254 0.000 0.955 256 D HN 0.344 nan 8.370 nan 0.000 0.465 257 I N 1.221 121.956 120.570 0.274 0.000 2.202 257 I HA -0.209 3.960 4.170 -0.002 0.000 0.242 257 I C 2.346 178.523 176.117 0.100 0.000 1.091 257 I CA 1.066 62.457 61.300 0.151 0.000 1.368 257 I CB -1.157 36.881 38.000 0.063 0.000 1.058 257 I HN 0.118 nan 8.210 nan 0.000 0.410 258 Q N 0.802 120.660 119.800 0.097 0.000 2.045 258 Q HA -0.221 4.118 4.340 -0.002 0.000 0.206 258 Q C 2.237 178.302 176.000 0.109 0.000 0.991 258 Q CA 1.389 57.241 55.803 0.083 0.000 0.851 258 Q CB -0.274 28.510 28.738 0.076 0.000 0.911 258 Q HN 0.479 nan 8.270 nan 0.000 0.418 259 K N 0.736 121.216 120.400 0.133 0.000 2.063 259 K HA -0.115 4.204 4.320 -0.002 0.000 0.208 259 K C 2.152 178.855 176.600 0.172 0.000 1.048 259 K CA 0.758 57.140 56.287 0.158 0.000 0.928 259 K CB -0.334 32.250 32.500 0.140 0.000 0.713 259 K HN 0.267 nan 8.250 nan 0.000 0.442 260 L N 1.231 122.559 121.223 0.175 0.000 2.017 260 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 260 L C 2.484 179.388 176.870 0.057 0.000 1.073 260 L CA 1.433 56.357 54.840 0.141 0.000 0.745 260 L CB -0.422 41.720 42.059 0.139 0.000 0.894 260 L HN 0.043 nan 8.230 nan 0.000 0.432 261 V N -0.700 119.234 119.914 0.034 0.000 2.515 261 V HA -0.101 4.018 4.120 -0.002 0.000 0.250 261 V C 2.313 178.402 176.094 -0.008 0.000 1.058 261 V CA 1.798 64.094 62.300 -0.006 0.000 1.064 261 V CB -0.760 31.052 31.823 -0.018 0.000 0.675 261 V HN 0.496 nan 8.190 nan 0.000 0.461 262 G N -0.012 108.821 108.800 0.055 0.000 2.446 262 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.217 262 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.217 262 G C 1.642 176.482 174.900 -0.100 0.000 1.168 262 G CA 1.179 46.339 45.100 0.100 0.000 0.771 262 G HN 0.600 nan 8.290 nan 0.000 0.551 263 K N -0.160 120.212 120.400 -0.046 0.000 2.062 263 K HA 0.146 4.465 4.320 -0.002 0.000 0.205 263 K C 2.535 179.000 176.600 -0.225 0.000 1.051 263 K CA 0.527 56.650 56.287 -0.273 0.000 0.941 263 K CB -0.230 32.317 32.500 0.079 0.000 0.719 263 K HN 0.331 nan 8.250 nan 0.000 0.440 264 L N 1.849 123.004 121.223 -0.114 0.000 2.027 264 L HA -0.221 4.118 4.340 -0.002 0.000 0.206 264 L C 2.654 179.422 176.870 -0.169 0.000 1.074 264 L CA 1.509 56.283 54.840 -0.109 0.000 0.745 264 L CB -0.776 41.236 42.059 -0.078 0.000 0.898 264 L HN 0.470 nan 8.230 nan 0.000 0.433 265 N N -0.161 118.437 118.700 -0.171 0.000 2.094 265 N HA -0.307 4.432 4.740 -0.002 0.000 0.191 265 N C 1.918 177.257 175.510 -0.286 0.000 1.023 265 N CA 2.015 54.955 53.050 -0.183 0.000 0.857 265 N CB -0.380 38.035 38.487 -0.119 0.000 1.013 265 N HN 0.484 nan 8.380 nan 0.000 0.426 266 W N 1.566 122.469 121.300 -0.662 0.000 2.418 266 W HA 0.150 4.809 4.660 -0.001 0.000 0.292 266 W C 2.550 178.715 176.519 -0.591 0.000 1.213 266 W CA 1.890 58.738 57.345 -0.828 0.000 1.283 266 W CB -0.370 28.019 29.460 -1.785 0.000 1.119 266 W HN 0.221 nan 8.180 nan 0.000 0.542 267 A N 0.648 123.227 122.820 -0.402 0.000 1.917 267 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 267 A C 1.703 178.988 177.584 -0.498 0.000 1.182 267 A CA 1.851 53.654 52.037 -0.390 0.000 0.633 267 A CB -1.643 17.318 19.000 -0.065 0.000 0.819 267 A HN 0.346 nan 8.150 nan 0.000 0.448 268 S N -2.684 112.773 115.700 -0.406 0.000 2.596 268 S HA 0.342 4.811 4.470 -0.002 0.000 0.260 268 S C 0.559 174.782 174.600 -0.628 0.000 1.336 268 S CA 0.705 58.683 58.200 -0.370 0.000 0.993 268 S CB 1.269 64.320 63.200 -0.248 0.000 0.923 268 S HN 0.633 nan 8.310 nan 0.000 0.567 269 Q N -1.348 118.125 119.800 -0.545 0.000 6.021 269 Q HA -0.195 4.144 4.340 -0.002 0.000 0.292 269 Q C 0.962 176.465 176.000 -0.829 0.000 1.605 269 Q CA 1.426 56.804 55.803 -0.708 0.000 0.637 269 Q CB -1.572 26.488 28.738 -1.129 0.000 0.454 269 Q HN 0.885 nan 8.270 nan 0.000 0.899 270 I N -2.233 117.781 120.570 -0.926 0.000 3.565 270 I HA 0.156 4.326 4.170 -0.002 0.000 0.287 270 I C -0.079 175.661 176.117 -0.629 0.000 1.193 270 I CA 0.413 61.237 61.300 -0.793 0.000 1.402 270 I CB 0.591 38.029 38.000 -0.936 0.000 1.284 270 I HN 0.084 nan 8.210 nan 0.000 0.454 271 Y N 3.568 123.650 120.300 -0.364 0.000 2.335 271 Y HA 0.534 5.083 4.550 -0.002 0.000 0.339 271 Y C -2.380 173.402 175.900 -0.197 0.000 0.987 271 Y CA -2.650 55.316 58.100 -0.223 0.000 1.140 271 Y CB 1.033 39.379 38.460 -0.190 0.000 1.173 271 Y HN 0.041 nan 8.280 nan 0.000 0.486 272 P HA 0.225 nan 4.420 nan 0.000 0.282 272 P C 0.653 177.951 177.300 -0.004 0.000 1.262 272 P CA 0.607 63.703 63.100 -0.006 0.000 0.773 272 P CB 1.315 33.025 31.700 0.017 0.000 0.879 273 G N 3.263 112.043 108.800 -0.033 0.000 2.316 273 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.203 273 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.203 273 G C 0.123 174.988 174.900 -0.058 0.000 0.999 273 G CA -0.593 44.482 45.100 -0.041 0.000 0.649 273 G HN 0.422 nan 8.290 nan 0.000 0.489 274 I N 2.647 123.177 120.570 -0.068 0.000 2.821 274 I HA 0.171 4.340 4.170 -0.002 0.000 0.294 274 I C 0.514 176.583 176.117 -0.081 0.000 1.210 274 I CA 0.738 61.989 61.300 -0.083 0.000 1.430 274 I CB 0.034 37.975 38.000 -0.100 0.000 1.356 274 I HN 0.228 nan 8.210 nan 0.000 0.563 275 K N 6.007 126.360 120.400 -0.077 0.000 2.371 275 K HA 0.579 4.898 4.320 -0.002 0.000 0.251 275 K C -0.049 176.506 176.600 -0.075 0.000 0.934 275 K CA -0.671 55.574 56.287 -0.071 0.000 0.798 275 K CB 2.722 35.184 32.500 -0.062 0.000 1.204 275 K HN 0.266 nan 8.250 nan 0.000 0.427 276 V N 1.457 121.330 119.914 -0.069 0.000 3.497 276 V HA 0.028 4.147 4.120 -0.002 0.000 0.272 276 V C 1.939 177.996 176.094 -0.062 0.000 1.474 276 V CA 0.109 62.368 62.300 -0.069 0.000 1.025 276 V CB 0.051 31.836 31.823 -0.064 0.000 0.820 276 V HN 0.680 nan 8.190 nan 0.000 0.437 277 R N 0.822 121.290 120.500 -0.055 0.000 2.133 277 R HA -0.231 4.108 4.340 -0.002 0.000 0.245 277 R C 2.433 178.702 176.300 -0.052 0.000 1.137 277 R CA 2.311 58.383 56.100 -0.047 0.000 0.947 277 R CB -0.275 30.000 30.300 -0.041 0.000 0.865 277 R HN 0.472 nan 8.270 nan 0.000 0.437 278 Q N -0.260 119.504 119.800 -0.060 0.000 2.084 278 Q HA -0.144 4.195 4.340 -0.002 0.000 0.202 278 Q C 2.088 178.038 176.000 -0.084 0.000 0.978 278 Q CA 0.960 56.722 55.803 -0.068 0.000 0.844 278 Q CB -0.236 28.458 28.738 -0.074 0.000 0.898 278 Q HN 0.276 nan 8.270 nan 0.000 0.426 279 L N 0.127 121.292 121.223 -0.098 0.000 2.046 279 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 279 L C 2.428 179.248 176.870 -0.084 0.000 1.077 279 L CA 1.293 56.061 54.840 -0.120 0.000 0.747 279 L CB -1.266 40.714 42.059 -0.131 0.000 0.896 279 L HN 0.280 nan 8.230 nan 0.000 0.432 280 C N -0.766 118.498 119.300 -0.061 0.000 2.457 280 C HA -0.113 4.346 4.460 -0.002 0.000 0.278 280 C C 2.658 177.628 174.990 -0.035 0.000 1.309 280 C CA 0.157 59.151 59.018 -0.040 0.000 1.735 280 C CB -0.521 27.201 27.740 -0.031 0.000 1.992 280 C HN 0.456 nan 8.230 nan 0.000 0.493 281 K N 0.603 120.980 120.400 -0.040 0.000 2.113 281 K HA -0.147 4.172 4.320 -0.002 0.000 0.208 281 K C 1.802 178.382 176.600 -0.033 0.000 1.047 281 K CA 1.055 57.322 56.287 -0.033 0.000 0.928 281 K CB -0.259 32.219 32.500 -0.036 0.000 0.716 281 K HN 0.291 nan 8.250 nan 0.000 0.446 282 L N 0.536 121.732 121.223 -0.045 0.000 2.187 282 L HA -0.132 4.207 4.340 -0.002 0.000 0.213 282 L C 0.814 177.670 176.870 -0.023 0.000 1.100 282 L CA 1.601 56.415 54.840 -0.042 0.000 0.765 282 L CB -0.659 41.359 42.059 -0.069 0.000 0.904 282 L HN 0.188 nan 8.230 nan 0.000 0.437 283 L N 0.723 121.934 121.223 -0.019 0.000 2.494 283 L HA 0.265 4.604 4.340 -0.002 0.000 0.251 283 L C -0.298 176.570 176.870 -0.004 0.000 1.119 283 L CA -0.278 54.559 54.840 -0.005 0.000 1.026 283 L CB 0.169 42.228 42.059 0.000 0.000 1.370 283 L HN 0.042 nan 8.230 nan 0.000 0.426 284 R N 0.864 121.363 120.500 -0.003 0.000 2.637 284 R HA 0.940 5.279 4.340 -0.002 0.000 0.291 284 R C 0.300 176.601 176.300 0.002 0.000 0.963 284 R CA -0.554 55.545 56.100 -0.002 0.000 0.901 284 R CB 1.717 32.014 30.300 -0.005 0.000 1.160 284 R HN 0.425 nan 8.270 nan 0.000 0.457 285 G N -0.088 108.714 108.800 0.003 0.000 2.526 285 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.250 285 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.250 285 G C -0.918 173.986 174.900 0.008 0.000 1.289 285 G CA -0.332 44.771 45.100 0.005 0.000 0.947 285 G HN 0.653 nan 8.290 nan 0.000 0.517 286 T N 1.140 115.699 114.554 0.009 0.000 3.331 286 T HA 0.534 4.883 4.350 -0.002 0.000 0.381 286 T C 0.336 175.043 174.700 0.012 0.000 1.656 286 T CA -0.112 61.994 62.100 0.011 0.000 1.453 286 T CB -0.549 68.325 68.868 0.010 0.000 1.066 286 T HN 0.589 nan 8.240 nan 0.000 0.655 287 K N 1.562 121.971 120.400 0.014 0.000 2.098 287 K HA 0.746 5.066 4.320 -0.002 0.000 0.257 287 K C 0.449 177.060 176.600 0.018 0.000 0.999 287 K CA -0.753 55.544 56.287 0.016 0.000 0.924 287 K CB 0.978 33.489 32.500 0.019 0.000 1.028 287 K HN 0.488 nan 8.250 nan 0.000 0.466 288 A N 1.917 124.748 122.820 0.018 0.000 2.386 288 A HA 0.117 4.436 4.320 -0.002 0.000 0.248 288 A C 1.125 178.724 177.584 0.024 0.000 1.082 288 A CA -0.267 51.781 52.037 0.019 0.000 0.789 288 A CB 0.015 19.024 19.000 0.016 0.000 1.025 288 A HN 0.801 nan 8.150 nan 0.000 0.490 289 L N 1.010 122.247 121.223 0.024 0.000 2.109 289 L HA -0.092 4.247 4.340 -0.002 0.000 0.207 289 L C 2.403 179.291 176.870 0.031 0.000 1.086 289 L CA 1.833 56.690 54.840 0.029 0.000 0.760 289 L CB -0.555 41.519 42.059 0.025 0.000 0.910 289 L HN 0.966 nan 8.230 nan 0.000 0.437 290 T N -3.433 111.135 114.554 0.023 0.000 3.380 290 T HA 0.021 4.370 4.350 -0.002 0.000 0.250 290 T C 0.530 175.245 174.700 0.025 0.000 1.082 290 T CA -0.144 61.969 62.100 0.021 0.000 0.968 290 T CB -0.324 68.551 68.868 0.012 0.000 1.027 290 T HN 0.179 nan 8.240 nan 0.000 0.575 291 E N 1.623 121.842 120.200 0.032 0.000 2.152 291 E HA 0.330 4.679 4.350 -0.002 0.000 0.285 291 E C -0.570 176.058 176.600 0.047 0.000 1.043 291 E CA -0.529 55.891 56.400 0.034 0.000 0.839 291 E CB 1.085 30.804 29.700 0.030 0.000 1.069 291 E HN 0.207 nan 8.360 nan 0.000 0.399 292 V N 6.038 125.979 119.914 0.045 0.000 2.521 292 V HA 0.067 4.186 4.120 -0.002 0.000 0.286 292 V C 0.296 176.431 176.094 0.067 0.000 1.034 292 V CA 0.029 62.366 62.300 0.062 0.000 1.045 292 V CB 0.074 31.925 31.823 0.048 0.000 0.974 292 V HN 0.513 nan 8.190 nan 0.000 0.480 293 I N 4.193 124.820 120.570 0.094 0.000 2.468 293 I HA 0.629 4.798 4.170 -0.002 0.000 0.284 293 I C -2.783 173.382 176.117 0.080 0.000 1.038 293 I CA -2.454 58.888 61.300 0.071 0.000 1.083 293 I CB 1.814 39.845 38.000 0.051 0.000 1.223 293 I HN 0.340 nan 8.210 nan 0.000 0.443 294 P HA 0.167 nan 4.420 nan 0.000 0.266 294 P C -0.460 176.846 177.300 0.010 0.000 1.215 294 P CA 0.027 63.157 63.100 0.050 0.000 0.763 294 P CB 0.571 32.291 31.700 0.034 0.000 0.806 295 L N 4.007 125.226 121.223 -0.008 0.000 2.623 295 L HA 0.039 4.378 4.340 -0.002 0.000 0.281 295 L C 0.949 177.782 176.870 -0.062 0.000 1.150 295 L CA 0.053 54.840 54.840 -0.088 0.000 0.965 295 L CB -0.581 41.374 42.059 -0.173 0.000 1.303 295 L HN 0.454 nan 8.230 nan 0.000 0.467 296 T N -0.574 113.944 114.554 -0.059 0.000 2.822 296 T HA -0.059 4.290 4.350 -0.002 0.000 0.288 296 T C 1.175 175.842 174.700 -0.055 0.000 0.991 296 T CA -0.452 61.621 62.100 -0.045 0.000 1.176 296 T CB 0.656 69.498 68.868 -0.042 0.000 0.951 296 T HN 0.622 nan 8.240 nan 0.000 0.526 297 E N 2.328 122.504 120.200 -0.039 0.000 2.208 297 E HA -0.217 4.132 4.350 -0.002 0.000 0.202 297 E C 1.857 178.429 176.600 -0.048 0.000 1.014 297 E CA 2.032 58.408 56.400 -0.039 0.000 0.819 297 E CB -0.174 29.511 29.700 -0.025 0.000 0.735 297 E HN 0.925 nan 8.360 nan 0.000 0.469 298 E N -0.269 119.903 120.200 -0.047 0.000 2.097 298 E HA -0.243 4.106 4.350 -0.002 0.000 0.196 298 E C 1.910 178.470 176.600 -0.067 0.000 1.000 298 E CA 1.446 57.816 56.400 -0.050 0.000 0.804 298 E CB -0.306 29.366 29.700 -0.045 0.000 0.740 298 E HN 0.372 nan 8.360 nan 0.000 0.454 299 A N 1.487 124.256 122.820 -0.085 0.000 1.845 299 A HA -0.255 4.064 4.320 -0.002 0.000 0.215 299 A C 1.968 179.475 177.584 -0.129 0.000 1.195 299 A CA 1.701 53.666 52.037 -0.119 0.000 0.616 299 A CB -0.666 18.240 19.000 -0.156 0.000 0.832 299 A HN 0.250 nan 8.150 nan 0.000 0.443 300 E N 0.215 120.339 120.200 -0.126 0.000 2.253 300 E HA -0.236 4.113 4.350 -0.002 0.000 0.202 300 E C 1.725 178.280 176.600 -0.076 0.000 1.014 300 E CA 1.373 57.709 56.400 -0.107 0.000 0.823 300 E CB -0.561 29.098 29.700 -0.068 0.000 0.736 300 E HN 0.695 nan 8.360 nan 0.000 0.478 301 L N 0.373 121.556 121.223 -0.067 0.000 2.395 301 L HA -0.037 4.302 4.340 -0.002 0.000 0.218 301 L C 2.458 179.292 176.870 -0.061 0.000 1.130 301 L CA 0.620 55.428 54.840 -0.054 0.000 0.826 301 L CB -0.252 41.780 42.059 -0.045 0.000 0.941 301 L HN 0.078 nan 8.230 nan 0.000 0.451 302 E N 1.344 121.498 120.200 -0.077 0.000 2.021 302 E HA -0.166 4.183 4.350 -0.002 0.000 0.189 302 E C 2.225 178.775 176.600 -0.083 0.000 0.980 302 E CA 0.972 57.323 56.400 -0.081 0.000 0.803 302 E CB -0.027 29.617 29.700 -0.092 0.000 0.766 302 E HN 0.543 nan 8.360 nan 0.000 0.449 303 L N -1.411 119.752 121.223 -0.099 0.000 2.465 303 L HA 0.193 4.532 4.340 -0.002 0.000 0.224 303 L C 2.222 179.058 176.870 -0.058 0.000 1.145 303 L CA 0.970 55.760 54.840 -0.085 0.000 0.834 303 L CB -0.327 41.669 42.059 -0.105 0.000 0.944 303 L HN 0.033 nan 8.230 nan 0.000 0.451 304 A N 1.085 123.871 122.820 -0.056 0.000 1.845 304 A HA -0.249 4.071 4.320 -0.002 0.000 0.215 304 A C 2.382 179.939 177.584 -0.045 0.000 1.195 304 A CA 1.908 53.921 52.037 -0.040 0.000 0.616 304 A CB -0.658 18.319 19.000 -0.038 0.000 0.832 304 A HN 0.615 nan 8.150 nan 0.000 0.443 305 E N -0.333 119.836 120.200 -0.053 0.000 2.285 305 E HA -0.143 4.206 4.350 -0.002 0.000 0.194 305 E C 1.688 178.246 176.600 -0.071 0.000 0.997 305 E CA 0.964 57.330 56.400 -0.056 0.000 0.845 305 E CB -0.202 29.466 29.700 -0.053 0.000 0.782 305 E HN 0.760 nan 8.360 nan 0.000 0.491 306 N N 0.097 118.752 118.700 -0.074 0.000 2.106 306 N HA -0.079 4.660 4.740 -0.002 0.000 0.188 306 N C 1.966 177.416 175.510 -0.100 0.000 1.029 306 N CA 0.678 53.674 53.050 -0.091 0.000 0.848 306 N CB 0.043 38.480 38.487 -0.082 0.000 1.007 306 N HN 0.026 nan 8.380 nan 0.000 0.423 307 R N 1.046 121.504 120.500 -0.070 0.000 2.117 307 R HA -0.173 4.167 4.340 -0.002 0.000 0.243 307 R C 1.976 178.228 176.300 -0.079 0.000 1.143 307 R CA 1.157 57.222 56.100 -0.059 0.000 0.968 307 R CB -0.205 30.080 30.300 -0.024 0.000 0.863 307 R HN 0.438 nan 8.270 nan 0.000 0.444 308 E N 0.580 120.735 120.200 -0.075 0.000 2.072 308 E HA -0.175 4.174 4.350 -0.002 0.000 0.191 308 E C 2.027 178.559 176.600 -0.114 0.000 0.985 308 E CA 0.915 57.269 56.400 -0.077 0.000 0.801 308 E CB -0.014 29.650 29.700 -0.060 0.000 0.750 308 E HN 0.239 nan 8.360 nan 0.000 0.452 309 I N 0.764 121.251 120.570 -0.139 0.000 2.127 309 I HA -0.309 3.860 4.170 -0.002 0.000 0.241 309 I C 2.160 178.065 176.117 -0.353 0.000 1.075 309 I CA 0.760 61.943 61.300 -0.195 0.000 1.334 309 I CB -0.153 37.740 38.000 -0.178 0.000 1.040 309 I HN 0.224 nan 8.210 nan 0.000 0.405 310 L N 1.034 122.020 121.223 -0.394 0.000 2.187 310 L HA -0.223 4.116 4.340 -0.002 0.000 0.213 310 L C 2.408 179.078 176.870 -0.333 0.000 1.100 310 L CA 1.773 56.292 54.840 -0.535 0.000 0.765 310 L CB -1.382 40.493 42.059 -0.306 0.000 0.904 310 L HN 0.435 nan 8.230 nan 0.000 0.437 311 K N -1.190 119.099 120.400 -0.184 0.000 2.365 311 K HA -0.059 4.260 4.320 -0.002 0.000 0.199 311 K C 0.542 177.105 176.600 -0.063 0.000 1.045 311 K CA 0.460 56.695 56.287 -0.088 0.000 0.962 311 K CB 0.273 32.741 32.500 -0.052 0.000 0.759 311 K HN 0.155 nan 8.250 nan 0.000 0.469 312 E N 1.707 121.849 120.200 -0.098 0.000 2.302 312 E HA 0.364 4.713 4.350 -0.002 0.000 0.255 312 E C -2.302 174.330 176.600 0.052 0.000 1.099 312 E CA -2.435 53.949 56.400 -0.027 0.000 0.929 312 E CB 0.817 30.498 29.700 -0.033 0.000 1.203 312 E HN 0.101 nan 8.360 nan 0.000 0.459 313 P HA 0.092 nan 4.420 nan 0.000 0.278 313 P C 1.080 178.515 177.300 0.225 0.000 1.266 313 P CA -0.398 62.800 63.100 0.163 0.000 0.807 313 P CB 0.443 32.208 31.700 0.107 0.000 1.094 314 V N -2.401 117.625 119.914 0.187 0.000 2.214 314 V HA -0.195 3.924 4.120 -0.002 0.000 0.247 314 V C 0.661 176.839 176.094 0.141 0.000 1.051 314 V CA 2.104 64.468 62.300 0.106 0.000 1.003 314 V CB -2.155 29.640 31.823 -0.047 0.000 0.635 314 V HN 0.884 nan 8.190 nan 0.000 0.447 315 H N 0.371 119.412 119.070 -0.047 0.000 4.130 315 H HA 0.251 4.807 4.556 -0.002 0.000 0.316 315 H C 0.573 175.848 175.328 -0.088 0.000 0.790 315 H CA 0.381 56.396 56.048 -0.054 0.000 0.911 315 H CB -1.227 28.537 29.762 0.004 0.000 1.284 315 H HN 1.810 nan 8.280 nan 0.000 0.334 316 G N 1.955 110.463 108.800 -0.486 0.000 2.195 316 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.224 316 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.224 316 G C -0.095 174.607 174.900 -0.330 0.000 0.990 316 G CA -0.024 44.842 45.100 -0.391 0.000 0.639 316 G HN 1.179 nan 8.290 nan 0.000 0.514 317 V N 1.042 120.671 119.914 -0.476 0.000 2.370 317 V HA 0.763 4.882 4.120 -0.002 0.000 0.283 317 V C -0.258 175.495 176.094 -0.567 0.000 1.023 317 V CA -0.826 61.272 62.300 -0.336 0.000 0.857 317 V CB 0.715 32.437 31.823 -0.169 0.000 0.985 317 V HN 0.263 nan 8.190 nan 0.000 0.443 318 Y N 2.371 122.701 120.300 0.051 0.000 2.576 318 Y HA 0.514 5.063 4.550 -0.002 0.000 0.346 318 Y C -0.360 175.609 175.900 0.115 0.000 1.018 318 Y CA -1.104 57.056 58.100 0.100 0.000 1.050 318 Y CB 1.808 40.308 38.460 0.066 0.000 1.280 318 Y HN 0.629 nan 8.280 nan 0.000 0.474 319 Y N 2.279 122.699 120.300 0.200 0.000 2.425 319 Y HA 0.194 4.743 4.550 -0.002 0.000 0.331 319 Y C -0.359 175.566 175.900 0.042 0.000 1.157 319 Y CA -0.451 57.678 58.100 0.050 0.000 1.372 319 Y CB 0.539 39.071 38.460 0.121 0.000 1.253 319 Y HN 0.529 nan 8.280 nan 0.000 0.536 320 D N 8.632 128.662 120.400 -0.616 0.000 2.441 320 D HA 0.280 4.919 4.640 -0.002 0.000 0.231 320 D C -2.073 173.628 176.300 -0.997 0.000 1.073 320 D CA -2.569 51.082 54.000 -0.582 0.000 0.850 320 D CB 1.805 42.426 40.800 -0.298 0.000 1.062 320 D HN 0.340 nan 8.370 nan 0.000 0.524 321 P HA -0.121 nan 4.420 nan 0.000 0.222 321 P C 1.014 178.158 177.300 -0.261 0.000 1.147 321 P CA 0.726 63.492 63.100 -0.557 0.000 0.790 321 P CB 0.143 31.759 31.700 -0.140 0.000 0.780 322 S N -2.030 113.529 115.700 -0.236 0.000 2.593 322 S HA 0.091 4.560 4.470 -0.002 0.000 0.217 322 S C 0.708 175.224 174.600 -0.141 0.000 0.966 322 S CA -0.149 57.967 58.200 -0.140 0.000 0.914 322 S CB -0.554 62.578 63.200 -0.112 0.000 0.776 322 S HN 0.119 nan 8.310 nan 0.000 0.523 323 K N 1.349 121.624 120.400 -0.208 0.000 2.203 323 K HA 0.445 4.764 4.320 -0.002 0.000 0.251 323 K C -1.300 175.218 176.600 -0.136 0.000 0.944 323 K CA -0.920 55.271 56.287 -0.161 0.000 0.829 323 K CB 0.842 33.244 32.500 -0.163 0.000 1.125 323 K HN 0.043 nan 8.250 nan 0.000 0.430 324 D N 1.557 121.895 120.400 -0.102 0.000 2.382 324 D HA 0.124 4.763 4.640 -0.002 0.000 0.240 324 D C -0.189 176.011 176.300 -0.166 0.000 1.146 324 D CA 0.107 54.046 54.000 -0.102 0.000 0.897 324 D CB 0.636 41.380 40.800 -0.093 0.000 1.197 324 D HN 0.211 nan 8.370 nan 0.000 0.432 325 L N 1.849 122.946 121.223 -0.210 0.000 2.309 325 L HA 0.472 4.811 4.340 -0.002 0.000 0.282 325 L C 0.037 176.662 176.870 -0.409 0.000 1.036 325 L CA -0.603 54.032 54.840 -0.342 0.000 0.806 325 L CB 1.013 42.836 42.059 -0.394 0.000 1.220 325 L HN 0.166 nan 8.230 nan 0.000 0.429 326 I N 2.006 122.231 120.570 -0.574 0.000 2.646 326 I HA 0.721 4.890 4.170 -0.002 0.000 0.299 326 I C -0.330 175.335 176.117 -0.752 0.000 1.036 326 I CA -0.367 60.529 61.300 -0.675 0.000 1.074 326 I CB 2.166 39.641 38.000 -0.875 0.000 1.258 326 I HN 0.623 nan 8.210 nan 0.000 0.430 327 A N 4.357 126.791 122.820 -0.644 0.000 2.398 327 A HA 0.723 5.042 4.320 -0.002 0.000 0.301 327 A C -1.021 176.433 177.584 -0.217 0.000 1.041 327 A CA -0.480 51.268 52.037 -0.483 0.000 0.711 327 A CB 1.180 19.676 19.000 -0.840 0.000 1.240 327 A HN 0.706 nan 8.150 nan 0.000 0.420 328 E N 1.325 121.529 120.200 0.006 0.000 2.195 328 E HA 0.686 5.035 4.350 -0.002 0.000 0.271 328 E C -1.198 175.511 176.600 0.182 0.000 0.923 328 E CA -0.432 56.039 56.400 0.119 0.000 0.790 328 E CB 1.893 31.715 29.700 0.204 0.000 1.155 328 E HN 0.626 nan 8.360 nan 0.000 0.402 329 I N 2.595 123.284 120.570 0.199 0.000 2.582 329 I HA 0.267 4.436 4.170 -0.002 0.000 0.292 329 I C -0.968 175.300 176.117 0.251 0.000 1.066 329 I CA -0.934 60.526 61.300 0.268 0.000 1.053 329 I CB 2.009 40.175 38.000 0.276 0.000 1.241 329 I HN 0.366 nan 8.210 nan 0.000 0.421 330 Q N 4.362 124.314 119.800 0.254 0.000 2.333 330 Q HA 0.351 4.690 4.340 -0.002 0.000 0.267 330 Q C -0.640 175.418 176.000 0.097 0.000 1.012 330 Q CA -0.742 55.156 55.803 0.159 0.000 0.824 330 Q CB 2.437 31.231 28.738 0.093 0.000 1.290 330 Q HN 0.330 nan 8.270 nan 0.000 0.449 331 K N 2.310 122.651 120.400 -0.098 0.000 2.338 331 K HA 0.035 4.354 4.320 -0.002 0.000 0.290 331 K C 0.157 176.477 176.600 -0.467 0.000 1.069 331 K CA 0.067 55.944 56.287 -0.682 0.000 0.941 331 K CB 0.581 32.718 32.500 -0.604 0.000 1.023 331 K HN 0.567 nan 8.250 nan 0.000 0.477 332 Q N 2.422 121.933 119.800 -0.481 0.000 2.354 332 Q HA 0.108 4.447 4.340 -0.002 0.000 0.203 332 Q C 0.631 176.472 176.000 -0.265 0.000 0.933 332 Q CA 0.796 56.440 55.803 -0.266 0.000 0.901 332 Q CB 0.665 29.314 28.738 -0.148 0.000 1.007 332 Q HN 0.983 nan 8.270 nan 0.000 0.495 333 G N 1.618 110.195 108.800 -0.372 0.000 2.570 333 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.686 333 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.686 333 G C -0.492 174.299 174.900 -0.182 0.000 1.257 333 G CA -0.186 44.764 45.100 -0.250 0.000 0.846 333 G HN 0.359 nan 8.290 nan 0.000 0.627 334 Q N -1.055 118.675 119.800 -0.117 0.000 2.416 334 Q HA 0.003 4.342 4.340 -0.002 0.000 0.319 334 Q C 1.436 177.413 176.000 -0.038 0.000 1.318 334 Q CA 2.495 58.260 55.803 -0.063 0.000 0.915 334 Q CB -1.691 27.017 28.738 -0.050 0.000 1.184 334 Q HN 3.012 nan 8.270 nan 0.000 0.444 335 G N -0.775 108.016 108.800 -0.015 0.000 2.176 335 G HA2 -0.336 3.624 3.960 -0.002 0.000 0.253 335 G HA3 -0.336 3.624 3.960 -0.002 0.000 0.253 335 G C -0.083 174.902 174.900 0.143 0.000 0.979 335 G CA 0.388 45.547 45.100 0.097 0.000 0.641 335 G HN 0.632 nan 8.290 nan 0.000 0.530 336 Q N -1.119 118.646 119.800 -0.058 0.000 2.245 336 Q HA 0.675 5.014 4.340 -0.002 0.000 0.256 336 Q C -0.852 175.013 176.000 -0.224 0.000 0.942 336 Q CA -0.594 55.205 55.803 -0.007 0.000 0.896 336 Q CB 1.255 29.972 28.738 -0.035 0.000 1.272 336 Q HN 0.388 nan 8.270 nan 0.000 0.442 337 W N 0.587 121.971 121.300 0.140 0.000 2.998 337 W HA 0.455 5.114 4.660 -0.002 0.000 0.335 337 W C -0.671 175.967 176.519 0.198 0.000 1.110 337 W CA -0.629 56.822 57.345 0.177 0.000 1.230 337 W CB 1.767 31.370 29.460 0.240 0.000 1.405 337 W HN 0.531 nan 8.180 nan 0.000 0.493 338 T N -0.119 114.634 114.554 0.332 0.000 2.918 338 T HA 0.826 5.176 4.350 -0.002 0.000 0.286 338 T C -1.152 173.698 174.700 0.251 0.000 1.026 338 T CA -0.701 61.526 62.100 0.211 0.000 1.031 338 T CB 1.838 70.761 68.868 0.091 0.000 1.046 338 T HN 0.459 nan 8.240 nan 0.000 0.479 339 Y N -0.716 119.610 120.300 0.043 0.000 2.597 339 Y HA 0.777 5.326 4.550 -0.001 0.000 0.340 339 Y C -1.643 174.219 175.900 -0.064 0.000 1.097 339 Y CA -1.406 56.702 58.100 0.014 0.000 1.037 339 Y CB 1.493 40.006 38.460 0.089 0.000 1.305 339 Y HN 0.628 nan 8.280 nan 0.000 0.463 340 Q N 2.943 122.794 119.800 0.085 0.000 2.331 340 Q HA 0.681 5.020 4.340 -0.002 0.000 0.272 340 Q C -1.440 174.666 176.000 0.176 0.000 1.062 340 Q CA -0.592 55.242 55.803 0.052 0.000 0.806 340 Q CB 3.257 31.991 28.738 -0.007 0.000 1.312 340 Q HN 0.731 nan 8.270 nan 0.000 0.431 341 I N 3.196 123.857 120.570 0.152 0.000 2.474 341 I HA 0.633 4.802 4.170 -0.002 0.000 0.294 341 I C -0.891 175.225 176.117 -0.002 0.000 1.005 341 I CA -1.046 60.234 61.300 -0.033 0.000 1.113 341 I CB 0.922 38.926 38.000 0.006 0.000 1.289 341 I HN 0.734 nan 8.210 nan 0.000 0.436 342 Y N 2.827 123.045 120.300 -0.136 0.000 2.725 342 Y HA 0.426 4.975 4.550 -0.002 0.000 0.333 342 Y C -0.326 175.478 175.900 -0.160 0.000 1.242 342 Y CA -0.869 57.154 58.100 -0.129 0.000 1.059 342 Y CB 1.194 39.619 38.460 -0.059 0.000 1.306 342 Y HN 0.428 nan 8.280 nan 0.000 0.454 343 Q N -0.531 119.329 119.800 0.100 0.000 2.422 343 Q HA 0.250 4.589 4.340 -0.002 0.000 0.255 343 Q C -0.630 175.457 176.000 0.145 0.000 0.864 343 Q CA 0.161 55.966 55.803 0.002 0.000 0.968 343 Q CB 1.005 29.692 28.738 -0.085 0.000 1.130 343 Q HN 0.488 nan 8.270 nan 0.000 0.556 344 E N 1.101 121.411 120.200 0.183 0.000 2.187 344 E HA 0.360 4.709 4.350 -0.002 0.000 0.268 344 E C -2.595 173.993 176.600 -0.021 0.000 0.896 344 E CA -2.463 53.985 56.400 0.079 0.000 0.766 344 E CB 1.683 31.389 29.700 0.011 0.000 1.142 344 E HN -0.095 nan 8.360 nan 0.000 0.408 345 P HA 0.147 nan 4.420 nan 0.000 0.268 345 P C -0.055 176.993 177.300 -0.420 0.000 1.204 345 P CA 0.432 63.146 63.100 -0.644 0.000 0.768 345 P CB 0.170 31.536 31.700 -0.557 0.000 0.842 346 F N -0.960 118.711 119.950 -0.466 0.000 2.398 346 F HA -0.243 4.283 4.527 -0.002 0.000 0.484 346 F C 0.543 176.190 175.800 -0.255 0.000 0.537 346 F CA 0.354 58.170 58.000 -0.307 0.000 1.491 346 F CB -0.918 37.920 39.000 -0.270 0.000 2.162 346 F HN 0.283 nan 8.300 nan 0.000 0.263 347 K N 1.858 122.247 120.400 -0.019 0.000 2.363 347 K HA 0.220 4.539 4.320 -0.002 0.000 0.240 347 K C -0.445 176.173 176.600 0.031 0.000 1.169 347 K CA -0.171 56.103 56.287 -0.021 0.000 1.131 347 K CB 0.032 32.525 32.500 -0.012 0.000 1.771 347 K HN 0.024 nan 8.250 nan 0.000 0.380 348 N N 2.119 120.833 118.700 0.023 0.000 2.452 348 N HA -0.033 4.706 4.740 -0.002 0.000 0.266 348 N C 0.549 176.110 175.510 0.086 0.000 1.209 348 N CA -0.045 53.062 53.050 0.094 0.000 0.929 348 N CB 0.726 39.260 38.487 0.078 0.000 1.063 348 N HN 0.184 nan 8.380 nan 0.000 0.472 349 L N 2.108 123.405 121.223 0.122 0.000 2.209 349 L HA 0.174 4.513 4.340 -0.002 0.000 0.207 349 L C 0.815 177.842 176.870 0.262 0.000 1.094 349 L CA 1.384 56.330 54.840 0.177 0.000 0.790 349 L CB -0.572 41.557 42.059 0.116 0.000 0.932 349 L HN 0.568 nan 8.230 nan 0.000 0.447 350 K N -1.429 119.110 120.400 0.231 0.000 2.562 350 K HA 0.444 4.763 4.320 -0.002 0.000 0.267 350 K C -1.236 175.426 176.600 0.104 0.000 0.938 350 K CA -0.344 56.070 56.287 0.212 0.000 0.840 350 K CB 1.778 34.483 32.500 0.342 0.000 1.390 350 K HN -0.012 nan 8.250 nan 0.000 0.428 351 T N -0.700 113.850 114.554 -0.007 0.000 2.903 351 T HA 0.896 5.245 4.350 -0.002 0.000 0.299 351 T C -0.133 174.321 174.700 -0.411 0.000 1.093 351 T CA -0.404 61.559 62.100 -0.228 0.000 1.002 351 T CB 1.999 70.812 68.868 -0.092 0.000 1.127 351 T HN 0.757 nan 8.240 nan 0.000 0.488 352 G N 0.608 108.859 108.800 -0.915 0.000 2.570 352 G HA2 0.716 4.675 3.960 -0.002 0.000 0.310 352 G HA3 0.716 4.675 3.960 -0.002 0.000 0.310 352 G C -1.939 172.667 174.900 -0.490 0.000 1.266 352 G CA -0.828 43.878 45.100 -0.657 0.000 0.825 352 G HN 1.035 nan 8.290 nan 0.000 0.483 353 K N -1.844 118.566 120.400 0.016 0.000 2.533 353 K HA 0.747 5.066 4.320 -0.002 0.000 0.272 353 K C -2.241 174.621 176.600 0.437 0.000 0.985 353 K CA -1.085 55.338 56.287 0.227 0.000 0.876 353 K CB 2.621 35.202 32.500 0.135 0.000 1.452 353 K HN 0.809 nan 8.250 nan 0.000 0.439 354 Y N 0.363 120.844 120.300 0.303 0.000 2.433 354 Y HA 0.632 5.181 4.550 -0.002 0.000 0.337 354 Y C -2.039 174.014 175.900 0.254 0.000 1.026 354 Y CA -0.391 57.854 58.100 0.241 0.000 1.037 354 Y CB 2.325 40.896 38.460 0.186 0.000 1.245 354 Y HN 0.964 nan 8.280 nan 0.000 0.443 355 A N 6.469 128.933 122.820 -0.594 0.000 2.414 355 A HA 0.713 5.032 4.320 -0.002 0.000 0.306 355 A C -0.793 176.474 177.584 -0.528 0.000 1.054 355 A CA -1.033 50.786 52.037 -0.362 0.000 0.724 355 A CB 1.180 20.102 19.000 -0.130 0.000 1.267 355 A HN 1.009 nan 8.150 nan 0.000 0.418 362 T N 2.741 117.243 114.554 -0.087 0.000 3.050 362 T HA 0.315 4.664 4.350 -0.002 0.000 0.310 362 T C 0.213 174.863 174.700 -0.084 0.000 0.978 362 T CA -0.862 61.152 62.100 -0.143 0.000 1.013 362 T CB 1.153 69.956 68.868 -0.108 0.000 1.000 362 T HN 0.743 nan 8.240 nan 0.000 0.447 363 N N 1.236 119.851 118.700 -0.142 0.000 2.405 363 N HA 0.377 5.116 4.740 -0.002 0.000 0.269 363 N C 0.350 175.837 175.510 -0.037 0.000 1.249 363 N CA -0.776 52.217 53.050 -0.094 0.000 0.974 363 N CB 0.585 38.978 38.487 -0.155 0.000 1.204 363 N HN 0.145 nan 8.380 nan 0.000 0.565 364 D N -0.688 119.744 120.400 0.054 0.000 2.117 364 D HA -0.108 4.531 4.640 -0.002 0.000 0.197 364 D C 1.835 178.194 176.300 0.099 0.000 0.987 364 D CA 0.957 55.103 54.000 0.243 0.000 0.829 364 D CB -0.342 40.612 40.800 0.256 0.000 0.961 364 D HN 0.335 nan 8.370 nan 0.000 0.460 365 V N 0.880 120.790 119.914 -0.007 0.000 2.358 365 V HA -0.223 3.896 4.120 -0.002 0.000 0.246 365 V C 2.426 178.408 176.094 -0.187 0.000 1.047 365 V CA 1.665 63.969 62.300 0.007 0.000 1.035 365 V CB -0.457 31.417 31.823 0.085 0.000 0.658 365 V HN 0.161 nan 8.190 nan 0.000 0.452 366 K N 0.037 120.104 120.400 -0.556 0.000 2.026 366 K HA -0.242 4.077 4.320 -0.002 0.000 0.208 366 K C 2.239 178.596 176.600 -0.404 0.000 1.048 366 K CA 1.799 57.541 56.287 -0.908 0.000 0.929 366 K CB -0.182 31.640 32.500 -1.130 0.000 0.713 366 K HN 0.499 nan 8.250 nan 0.000 0.439 367 Q N 0.136 119.767 119.800 -0.283 0.000 2.124 367 Q HA -0.147 4.192 4.340 -0.002 0.000 0.202 367 Q C 2.079 177.712 176.000 -0.612 0.000 0.977 367 Q CA 1.280 56.937 55.803 -0.244 0.000 0.850 367 Q CB -0.091 28.650 28.738 0.005 0.000 0.901 367 Q HN 0.268 nan 8.270 nan 0.000 0.429 368 L N 0.089 120.887 121.223 -0.710 0.000 2.093 368 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 368 L C 2.073 178.775 176.870 -0.280 0.000 1.085 368 L CA 1.866 56.250 54.840 -0.760 0.000 0.755 368 L CB -0.766 41.011 42.059 -0.471 0.000 0.904 368 L HN 0.067 nan 8.230 nan 0.000 0.435 369 T N -0.141 114.387 114.554 -0.043 0.000 2.746 369 T HA -0.167 4.182 4.350 -0.002 0.000 0.267 369 T C 1.601 176.252 174.700 -0.081 0.000 1.039 369 T CA 1.847 64.040 62.100 0.154 0.000 1.142 369 T CB -0.115 68.865 68.868 0.188 0.000 0.866 369 T HN 0.544 nan 8.240 nan 0.000 0.444 370 E N 1.070 121.106 120.200 -0.274 0.000 2.152 370 E HA 0.056 4.405 4.350 -0.002 0.000 0.192 370 E C 2.512 178.680 176.600 -0.721 0.000 0.983 370 E CA 0.791 56.943 56.400 -0.413 0.000 0.818 370 E CB -0.167 29.352 29.700 -0.301 0.000 0.758 370 E HN 0.452 nan 8.360 nan 0.000 0.467 371 A N 1.399 123.659 122.820 -0.932 0.000 1.898 371 A HA -0.123 4.196 4.320 -0.002 0.000 0.216 371 A C 2.539 179.826 177.584 -0.495 0.000 1.181 371 A CA 1.045 52.523 52.037 -0.932 0.000 0.620 371 A CB -0.678 17.912 19.000 -0.683 0.000 0.819 371 A HN 0.113 nan 8.150 nan 0.000 0.442 372 V N -0.086 119.589 119.914 -0.398 0.000 2.295 372 V HA -0.335 3.784 4.120 -0.002 0.000 0.246 372 V C 2.640 178.628 176.094 -0.177 0.000 1.049 372 V CA 2.359 64.401 62.300 -0.430 0.000 1.024 372 V CB -0.931 30.631 31.823 -0.435 0.000 0.648 372 V HN 0.651 nan 8.190 nan 0.000 0.447 373 Q N -0.364 119.347 119.800 -0.148 0.000 2.119 373 Q HA -0.203 4.136 4.340 -0.002 0.000 0.201 373 Q C 2.413 178.475 176.000 0.103 0.000 0.972 373 Q CA 1.502 57.305 55.803 0.001 0.000 0.847 373 Q CB -0.220 28.300 28.738 -0.363 0.000 0.903 373 Q HN 0.572 nan 8.270 nan 0.000 0.433 374 K N 1.036 121.386 120.400 -0.083 0.000 2.057 374 K HA -0.157 4.162 4.320 -0.002 0.000 0.206 374 K C 1.872 178.409 176.600 -0.105 0.000 1.050 374 K CA 1.161 57.420 56.287 -0.046 0.000 0.935 374 K CB -0.050 32.368 32.500 -0.137 0.000 0.715 374 K HN 0.155 nan 8.250 nan 0.000 0.439 375 I N 1.078 121.537 120.570 -0.185 0.000 2.252 375 I HA -0.235 3.935 4.170 -0.002 0.000 0.245 375 I C 2.232 178.324 176.117 -0.042 0.000 1.102 375 I CA 1.358 62.524 61.300 -0.222 0.000 1.385 375 I CB -0.346 37.501 38.000 -0.254 0.000 1.064 375 I HN 0.187 nan 8.210 nan 0.000 0.414 376 T N -0.204 114.405 114.554 0.092 0.000 2.708 376 T HA -0.222 4.127 4.350 -0.002 0.000 0.266 376 T C 2.063 176.640 174.700 -0.205 0.000 1.037 376 T CA 2.214 64.275 62.100 -0.065 0.000 1.146 376 T CB -0.678 68.070 68.868 -0.200 0.000 0.865 376 T HN 0.581 nan 8.240 nan 0.000 0.435 377 T N 1.083 115.634 114.554 -0.006 0.000 2.759 377 T HA -0.140 4.209 4.350 -0.002 0.000 0.269 377 T C 1.772 176.489 174.700 0.028 0.000 1.042 377 T CA 1.520 63.694 62.100 0.122 0.000 1.140 377 T CB -0.449 68.691 68.868 0.453 0.000 0.864 377 T HN 0.481 nan 8.240 nan 0.000 0.455 378 E N 0.683 120.832 120.200 -0.086 0.000 2.077 378 E HA -0.090 4.259 4.350 -0.002 0.000 0.193 378 E C 2.492 178.983 176.600 -0.183 0.000 0.989 378 E CA 1.209 57.464 56.400 -0.243 0.000 0.800 378 E CB -0.270 29.017 29.700 -0.688 0.000 0.746 378 E HN 0.601 nan 8.360 nan 0.000 0.452 379 S N 0.532 116.143 115.700 -0.148 0.000 2.368 379 S HA -0.133 4.336 4.470 -0.002 0.000 0.225 379 S C 1.994 176.488 174.600 -0.176 0.000 1.030 379 S CA 0.809 58.997 58.200 -0.021 0.000 0.999 379 S CB -0.174 63.057 63.200 0.053 0.000 0.844 379 S HN 0.172 nan 8.310 nan 0.000 0.459 380 I N 0.901 121.274 120.570 -0.327 0.000 2.226 380 I HA -0.123 4.046 4.170 -0.002 0.000 0.245 380 I C 2.335 178.231 176.117 -0.369 0.000 1.100 380 I CA 0.931 61.923 61.300 -0.513 0.000 1.374 380 I CB -0.373 37.172 38.000 -0.759 0.000 1.057 380 I HN 0.199 nan 8.210 nan 0.000 0.413 381 V N 1.071 120.834 119.914 -0.252 0.000 2.307 381 V HA -0.262 3.857 4.120 -0.002 0.000 0.245 381 V C 2.247 178.266 176.094 -0.125 0.000 1.045 381 V CA 1.914 64.143 62.300 -0.118 0.000 1.024 381 V CB -0.282 31.593 31.823 0.087 0.000 0.651 381 V HN 0.316 nan 8.190 nan 0.000 0.449 382 I N -1.704 118.661 120.570 -0.342 0.000 2.233 382 I HA -0.180 3.989 4.170 -0.002 0.000 0.243 382 I C 2.030 177.574 176.117 -0.955 0.000 1.093 382 I CA 1.594 62.455 61.300 -0.732 0.000 1.380 382 I CB -0.235 36.953 38.000 -1.354 0.000 1.067 382 I HN 0.400 nan 8.210 nan 0.000 0.413 383 W N -0.111 120.840 121.300 -0.583 0.000 2.871 383 W HA 0.374 5.033 4.660 -0.002 0.000 0.340 383 W C 1.396 177.274 176.519 -1.068 0.000 1.058 383 W CA 0.601 57.410 57.345 -0.894 0.000 1.633 383 W CB -0.139 28.789 29.460 -0.887 0.000 1.067 383 W HN 0.309 nan 8.180 nan 0.000 0.554 384 G N 2.487 110.774 108.800 -0.855 0.000 2.143 384 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.248 384 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.248 384 G C 0.134 174.956 174.900 -0.130 0.000 0.991 384 G CA 0.892 45.742 45.100 -0.418 0.000 0.689 384 G HN 0.341 nan 8.290 nan 0.000 0.522 385 K N -1.138 119.134 120.400 -0.212 0.000 2.556 385 K HA 0.716 5.035 4.320 -0.002 0.000 0.274 385 K C -0.225 176.256 176.600 -0.198 0.000 0.966 385 K CA -0.322 55.896 56.287 -0.116 0.000 0.865 385 K CB 1.215 33.752 32.500 0.062 0.000 1.444 385 K HN 0.515 nan 8.250 nan 0.000 0.433 386 T N -0.593 113.861 114.554 -0.166 0.000 2.922 386 T HA 0.548 4.897 4.350 -0.002 0.000 0.285 386 T C -2.391 172.220 174.700 -0.148 0.000 1.005 386 T CA -1.619 60.370 62.100 -0.184 0.000 1.061 386 T CB 1.036 69.795 68.868 -0.182 0.000 1.007 386 T HN 0.415 nan 8.240 nan 0.000 0.502 387 P HA 0.427 nan 4.420 nan 0.000 0.282 387 P C -1.074 176.005 177.300 -0.368 0.000 1.259 387 P CA -0.874 61.984 63.100 -0.405 0.000 0.826 387 P CB 0.539 31.808 31.700 -0.719 0.000 1.064 388 K N 1.541 121.733 120.400 -0.346 0.000 2.248 388 K HA 0.378 4.697 4.320 -0.002 0.000 0.281 388 K C -1.204 175.219 176.600 -0.297 0.000 1.054 388 K CA -0.137 56.031 56.287 -0.197 0.000 0.903 388 K CB -0.334 32.081 32.500 -0.142 0.000 1.077 388 K HN 0.147 nan 8.250 nan 0.000 0.474 389 F N 3.095 122.985 119.950 -0.099 0.000 2.384 389 F HA 0.327 4.853 4.527 -0.001 0.000 0.338 389 F C 0.417 176.107 175.800 -0.183 0.000 1.103 389 F CA -0.288 57.634 58.000 -0.129 0.000 1.157 389 F CB 1.356 40.285 39.000 -0.118 0.000 1.167 389 F HN 0.326 nan 8.300 nan 0.000 0.529 390 K N 4.473 124.880 120.400 0.012 0.000 2.404 390 K HA 0.460 4.779 4.320 -0.002 0.000 0.257 390 K C -1.189 175.375 176.600 -0.061 0.000 1.026 390 K CA -0.264 55.990 56.287 -0.054 0.000 0.951 390 K CB 0.913 33.408 32.500 -0.007 0.000 1.203 390 K HN 0.475 nan 8.250 nan 0.000 0.446 391 L N 5.095 126.188 121.223 -0.217 0.000 2.275 391 L HA 0.351 4.690 4.340 -0.002 0.000 0.288 391 L C -1.856 174.995 176.870 -0.031 0.000 1.046 391 L CA -2.070 52.633 54.840 -0.228 0.000 0.805 391 L CB 1.048 42.724 42.059 -0.637 0.000 1.193 391 L HN 0.372 nan 8.230 nan 0.000 0.426 392 P HA 0.235 nan 4.420 nan 0.000 0.230 392 P C -0.578 176.806 177.300 0.140 0.000 1.791 392 P CA 0.378 63.547 63.100 0.116 0.000 1.020 392 P CB 0.481 32.277 31.700 0.161 0.000 1.977 393 I N -0.696 119.962 120.570 0.146 0.000 2.947 393 I HA 0.201 4.370 4.170 -0.002 0.000 0.301 393 I C -1.002 175.185 176.117 0.117 0.000 1.453 393 I CA -1.113 60.279 61.300 0.154 0.000 0.984 393 I CB 2.977 41.093 38.000 0.193 0.000 1.333 393 I HN -0.098 nan 8.210 nan 0.000 0.475 394 Q N 5.139 124.973 119.800 0.057 0.000 2.311 394 Q HA 0.057 4.396 4.340 -0.002 0.000 0.272 394 Q C 0.881 176.739 176.000 -0.235 0.000 1.012 394 Q CA 0.260 56.041 55.803 -0.038 0.000 0.891 394 Q CB 1.319 30.064 28.738 0.012 0.000 1.201 394 Q HN 0.634 nan 8.270 nan 0.000 0.391 395 K N 3.411 123.457 120.400 -0.590 0.000 2.032 395 K HA -0.308 4.011 4.320 -0.002 0.000 0.218 395 K C 1.088 177.426 176.600 -0.436 0.000 1.054 395 K CA 2.474 58.056 56.287 -1.176 0.000 0.941 395 K CB 0.137 32.158 32.500 -0.799 0.000 0.720 395 K HN 0.646 nan 8.250 nan 0.000 0.449 396 E N -0.255 119.846 120.200 -0.166 0.000 2.160 396 E HA -0.133 4.216 4.350 -0.002 0.000 0.195 396 E C 1.949 178.588 176.600 0.066 0.000 0.991 396 E CA 1.913 58.308 56.400 -0.008 0.000 0.810 396 E CB -0.212 29.503 29.700 0.027 0.000 0.742 396 E HN 0.413 nan 8.360 nan 0.000 0.466 397 T N 0.215 114.835 114.554 0.110 0.000 2.777 397 T HA -0.157 4.192 4.350 -0.002 0.000 0.266 397 T C 1.311 176.227 174.700 0.359 0.000 1.040 397 T CA 0.997 63.267 62.100 0.283 0.000 1.141 397 T CB -0.390 68.623 68.868 0.242 0.000 0.868 397 T HN 0.411 nan 8.240 nan 0.000 0.444 398 W N 2.229 123.545 121.300 0.027 0.000 2.354 398 W HA -0.164 4.495 4.660 -0.001 0.000 0.315 398 W C 1.888 178.450 176.519 0.071 0.000 1.206 398 W CA 1.433 58.787 57.345 0.014 0.000 1.290 398 W CB -0.263 29.125 29.460 -0.121 0.000 1.152 398 W HN 0.384 nan 8.180 nan 0.000 0.489 399 E N -0.559 119.690 120.200 0.082 0.000 2.070 399 E HA -0.306 4.043 4.350 -0.002 0.000 0.197 399 E C 2.196 178.734 176.600 -0.103 0.000 1.004 399 E CA 2.704 59.111 56.400 0.013 0.000 0.805 399 E CB -0.590 29.137 29.700 0.045 0.000 0.744 399 E HN 0.243 nan 8.360 nan 0.000 0.451 400 T N -1.698 112.748 114.554 -0.179 0.000 2.951 400 T HA -0.133 4.216 4.350 -0.002 0.000 0.268 400 T C 1.280 175.486 174.700 -0.823 0.000 1.073 400 T CA 1.021 62.819 62.100 -0.504 0.000 1.134 400 T CB -0.160 68.363 68.868 -0.575 0.000 0.884 400 T HN 0.309 nan 8.240 nan 0.000 0.479 401 W N 0.313 121.506 121.300 -0.179 0.000 2.762 401 W HA 0.326 4.985 4.660 -0.002 0.000 0.265 401 W C 2.222 178.502 176.519 -0.399 0.000 1.263 401 W CA -0.591 56.620 57.345 -0.223 0.000 1.411 401 W CB -0.425 29.032 29.460 -0.005 0.000 1.065 401 W HN 0.326 nan 8.180 nan 0.000 0.609 402 W N 1.859 122.795 121.300 -0.606 0.000 2.308 402 W HA -0.258 4.401 4.660 -0.001 0.000 0.301 402 W C 1.492 177.740 176.519 -0.451 0.000 1.220 402 W CA 2.475 59.330 57.345 -0.816 0.000 1.240 402 W CB -1.964 26.465 29.460 -1.718 0.000 1.142 402 W HN 0.004 nan 8.180 nan 0.000 0.521 403 T N -1.310 112.429 114.554 -1.359 0.000 3.085 403 T HA -0.090 4.260 4.350 -0.002 0.000 0.263 403 T C 1.415 175.778 174.700 -0.560 0.000 1.127 403 T CA 1.173 62.611 62.100 -1.103 0.000 1.103 403 T CB -0.337 67.765 68.868 -1.277 0.000 0.921 403 T HN 0.089 nan 8.240 nan 0.000 0.510 404 E N 0.992 120.819 120.200 -0.621 0.000 2.268 404 E HA -0.067 4.282 4.350 -0.002 0.000 0.195 404 E C 0.585 176.715 176.600 -0.783 0.000 0.995 404 E CA 1.090 57.059 56.400 -0.718 0.000 0.836 404 E CB -0.168 28.976 29.700 -0.928 0.000 0.763 404 E HN 0.858 nan 8.360 nan 0.000 0.491 405 Y N -2.687 117.595 120.300 -0.031 0.000 2.563 405 Y HA 0.194 4.744 4.550 -0.001 0.000 0.250 405 Y C 0.705 176.605 175.900 0.001 0.000 1.126 405 Y CA -1.132 56.956 58.100 -0.018 0.000 1.231 405 Y CB -0.122 38.324 38.460 -0.023 0.000 1.288 405 Y HN -0.008 nan 8.280 nan 0.000 0.537 406 W N 4.307 125.543 121.300 -0.107 0.000 2.216 406 W HA 0.099 4.758 4.660 -0.002 0.000 0.326 406 W C 0.217 176.664 176.519 -0.120 0.000 1.319 406 W CA 0.777 58.076 57.345 -0.077 0.000 1.213 406 W CB 1.035 30.437 29.460 -0.097 0.000 1.171 406 W HN 0.305 nan 8.180 nan 0.000 0.557 407 Q N 3.282 122.787 119.800 -0.491 0.000 2.288 407 Q HA 0.150 4.489 4.340 -0.002 0.000 0.256 407 Q C 0.659 176.366 176.000 -0.488 0.000 0.835 407 Q CA -0.092 55.484 55.803 -0.378 0.000 0.958 407 Q CB 0.882 29.407 28.738 -0.354 0.000 1.125 407 Q HN 0.428 nan 8.270 nan 0.000 0.513 408 A N 1.561 123.830 122.820 -0.918 0.000 2.366 408 A HA 0.230 4.549 4.320 -0.002 0.000 0.249 408 A C 1.206 178.510 177.584 -0.467 0.000 1.084 408 A CA 0.388 51.836 52.037 -0.981 0.000 0.794 408 A CB 0.321 18.122 19.000 -1.999 0.000 1.034 408 A HN 0.273 nan 8.150 nan 0.000 0.491 409 T N -1.774 112.486 114.554 -0.490 0.000 3.065 409 T HA 0.135 4.484 4.350 -0.002 0.000 0.252 409 T C 0.495 175.265 174.700 0.117 0.000 1.099 409 T CA 0.046 62.095 62.100 -0.086 0.000 1.063 409 T CB -0.281 68.567 68.868 -0.034 0.000 0.948 409 T HN 0.692 nan 8.240 nan 0.000 0.506 410 W N 1.023 122.551 121.300 0.379 0.000 2.485 410 W HA 0.763 5.422 4.660 -0.001 0.000 0.364 410 W C -0.980 175.837 176.519 0.497 0.000 1.171 410 W CA -1.727 55.841 57.345 0.372 0.000 1.304 410 W CB 0.623 30.297 29.460 0.357 0.000 1.335 410 W HN -0.096 nan 8.180 nan 0.000 0.643 411 I N 2.434 123.436 120.570 0.721 0.000 2.500 411 I HA 0.221 4.390 4.170 -0.002 0.000 0.286 411 I C -2.207 174.041 176.117 0.219 0.000 1.063 411 I CA -2.301 59.246 61.300 0.412 0.000 1.062 411 I CB 1.930 39.896 38.000 -0.056 0.000 1.223 411 I HN -0.040 nan 8.210 nan 0.000 0.435 412 P HA 0.195 nan 4.420 nan 0.000 0.274 412 P C -0.695 176.489 177.300 -0.192 0.000 1.256 412 P CA -0.310 62.872 63.100 0.137 0.000 0.795 412 P CB 0.817 32.774 31.700 0.428 0.000 1.038 413 E N 0.243 120.382 120.200 -0.102 0.000 2.366 413 E HA 0.245 4.594 4.350 -0.002 0.000 0.266 413 E C -0.479 176.084 176.600 -0.062 0.000 1.051 413 E CA 0.345 56.610 56.400 -0.226 0.000 0.884 413 E CB 0.344 29.985 29.700 -0.098 0.000 1.006 413 E HN 0.489 nan 8.360 nan 0.000 0.417 414 W N 0.276 121.492 121.300 -0.140 0.000 3.167 414 W HA 0.610 5.269 4.660 -0.002 0.000 0.324 414 W C -0.703 175.531 176.519 -0.475 0.000 1.230 414 W CA -0.955 56.200 57.345 -0.315 0.000 1.184 414 W CB 0.504 29.645 29.460 -0.531 0.000 1.414 414 W HN 0.282 nan 8.180 nan 0.000 0.551 415 E N 0.440 120.468 120.200 -0.287 0.000 2.378 415 E HA 0.692 5.041 4.350 -0.002 0.000 0.265 415 E C -1.731 174.405 176.600 -0.772 0.000 0.932 415 E CA -1.205 54.970 56.400 -0.375 0.000 0.795 415 E CB 2.421 32.049 29.700 -0.119 0.000 1.296 415 E HN 0.282 nan 8.360 nan 0.000 0.438 416 F N 1.136 121.086 119.950 0.000 0.000 2.477 416 F HA 0.420 4.946 4.527 -0.001 0.000 0.335 416 F C -0.037 175.762 175.800 -0.002 0.000 1.130 416 F CA -0.842 57.131 58.000 -0.045 0.000 0.948 416 F CB 1.399 40.375 39.000 -0.040 0.000 1.154 416 F HN 0.165 nan 8.300 nan 0.000 0.439 417 V N -0.009 119.979 119.914 0.124 0.000 3.155 417 V HA 0.644 4.763 4.120 -0.002 0.000 0.313 417 V C -0.977 175.172 176.094 0.092 0.000 1.162 417 V CA -0.934 61.422 62.300 0.093 0.000 1.048 417 V CB 2.419 34.277 31.823 0.059 0.000 1.092 417 V HN 0.684 nan 8.190 nan 0.000 0.447 418 N N 1.155 119.897 118.700 0.071 0.000 2.518 418 N HA 0.330 5.069 4.740 -0.002 0.000 0.254 418 N C -0.529 175.007 175.510 0.043 0.000 0.979 418 N CA -0.337 52.746 53.050 0.057 0.000 0.930 418 N CB 1.670 40.185 38.487 0.047 0.000 1.152 418 N HN 0.855 nan 8.380 nan 0.000 0.505 419 T N 3.450 118.028 114.554 0.041 0.000 2.866 419 T HA 0.054 4.403 4.350 -0.002 0.000 0.293 419 T C -1.998 172.697 174.700 -0.008 0.000 1.005 419 T CA -0.303 61.812 62.100 0.026 0.000 1.162 419 T CB 0.054 68.936 68.868 0.022 0.000 0.968 419 T HN 0.253 nan 8.240 nan 0.000 0.530 420 P HA 0.144 nan 4.420 nan 0.000 0.268 420 P C -1.626 175.595 177.300 -0.133 0.000 1.204 420 P CA -1.546 61.523 63.100 -0.051 0.000 0.768 420 P CB 0.254 31.939 31.700 -0.025 0.000 0.842 421 P HA -0.190 nan 4.420 nan 0.000 0.214 421 P C 1.291 178.366 177.300 -0.374 0.000 1.169 421 P CA 1.696 64.671 63.100 -0.208 0.000 0.908 421 P CB -0.095 31.506 31.700 -0.166 0.000 0.791 422 L N -1.211 119.663 121.223 -0.581 0.000 2.109 422 L HA -0.084 4.255 4.340 -0.002 0.000 0.207 422 L C 2.731 178.760 176.870 -1.401 0.000 1.086 422 L CA 0.787 54.919 54.840 -1.180 0.000 0.760 422 L CB -1.322 39.738 42.059 -1.665 0.000 0.910 422 L HN -0.218 nan 8.230 nan 0.000 0.437 423 V N 0.724 120.125 119.914 -0.855 0.000 2.313 423 V HA -0.412 3.707 4.120 -0.002 0.000 0.253 423 V C 2.701 178.622 176.094 -0.288 0.000 1.070 423 V CA 2.379 64.407 62.300 -0.454 0.000 1.057 423 V CB -0.751 31.027 31.823 -0.075 0.000 0.653 423 V HN 0.542 nan 8.190 nan 0.000 0.450 424 K N 0.565 120.812 120.400 -0.255 0.000 2.057 424 K HA -0.185 4.134 4.320 -0.002 0.000 0.207 424 K C 2.169 178.666 176.600 -0.172 0.000 1.049 424 K CA 2.050 58.255 56.287 -0.137 0.000 0.931 424 K CB -0.246 32.173 32.500 -0.135 0.000 0.714 424 K HN 0.640 nan 8.250 nan 0.000 0.440 425 L N -1.997 119.020 121.223 -0.344 0.000 2.156 425 L HA 0.011 4.350 4.340 -0.002 0.000 0.208 425 L C 1.987 178.769 176.870 -0.147 0.000 1.095 425 L CA 0.498 55.182 54.840 -0.261 0.000 0.770 425 L CB -0.839 41.029 42.059 -0.319 0.000 0.914 425 L HN 0.073 nan 8.230 nan 0.000 0.439 426 W N -0.211 120.862 121.300 -0.379 0.000 2.595 426 W HA -0.022 4.637 4.660 -0.001 0.000 0.257 426 W C 1.612 177.813 176.519 -0.531 0.000 1.267 426 W CA 0.333 57.324 57.345 -0.591 0.000 1.300 426 W CB -0.757 27.913 29.460 -1.316 0.000 1.120 426 W HN 0.236 nan 8.180 nan 0.000 0.618 427 Y N -0.109 120.194 120.300 0.005 0.000 2.467 427 Y HA 0.108 4.657 4.550 -0.002 0.000 0.250 427 Y C 1.641 177.570 175.900 0.049 0.000 1.155 427 Y CA -0.511 57.627 58.100 0.064 0.000 1.249 427 Y CB -0.623 37.874 38.460 0.061 0.000 1.146 427 Y HN -0.067 nan 8.280 nan 0.000 0.524 428 Q N 0.000 119.879 119.800 0.131 0.000 2.315 428 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 428 Q CA 0.000 55.851 55.803 0.080 0.000 1.022 428 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481