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 3b8a_1_X DATA FIRST_RESID 15 DATA SEQUENCE SMADVPKELM DEIHQLEDMF TVDSETLRKV VKHFIDELNK GLTKKGGNIP DATA SEQUENCE MIPGWVMEFP TGKESGNYLA IDLGGTNLRV VLVKLSGNHT FDTTQSKYKL DATA SEQUENCE PHDMRTTKHQ EELWSFIADS LKDFMVEQEL LNTXDTLPLG FTFSYPASQN DATA SEQUENCE KINEGILQRW TKGFDIPNVE GHDVVPLLQN EISKRELPIE IVALINDTVG DATA SEQUENCE TLIASYYTDP ETKMGVIFGT GVNGAFYDVV SDIEKLEGKL ADDIPSNSPM DATA SEQUENCE AINCEYGSFD NEHLVLPRTK YDVAVDEQSP RPGQQAFEKM TSGYYLGELL DATA SEQUENCE RLVLLELNEK GLMLKDQDLS KLKQPYIMDT SYPARIEDDP FENLEDTDDI DATA SEQUENCE FQKDFGVKTT LPERKLIRRL CELIGTRAAR LAVCGIAAIC QKRGYKTGHI DATA SEQUENCE AADGSVYNKY PGFKEAAAKG LRDIYGWTGD ASKDPITIVP AEDGSGAGAA DATA SEQUENCE VIAALSEKRI AEGKSLGIIG A 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 15 S HA 0.000 nan 4.470 nan 0.000 0.327 15 S C 0.000 174.601 174.600 0.002 0.000 1.055 15 S CA 0.000 58.204 58.200 0.007 0.000 1.107 15 S CB 0.000 63.206 63.200 0.009 0.000 0.593 16 M N 0.657 120.258 119.600 0.002 0.000 2.625 16 M HA 0.449 4.931 4.480 0.003 0.000 0.396 16 M C 0.851 177.151 176.300 -0.001 0.000 1.174 16 M CA 0.159 55.455 55.300 -0.006 0.000 0.898 16 M CB 0.043 32.635 32.600 -0.013 0.000 1.450 16 M HN 0.860 nan 8.290 nan 0.000 0.522 17 A N 1.251 124.073 122.820 0.004 0.000 2.310 17 A HA 0.233 4.554 4.320 0.003 0.000 0.230 17 A C 0.184 177.770 177.584 0.003 0.000 1.294 17 A CA 0.568 52.609 52.037 0.007 0.000 0.898 17 A CB -0.894 18.111 19.000 0.009 0.000 0.917 17 A HN 0.518 nan 8.150 nan 0.000 0.491 18 D N -2.432 117.967 120.400 -0.001 0.000 2.969 18 D HA 0.226 4.868 4.640 0.003 0.000 0.317 18 D C -0.764 175.530 176.300 -0.009 0.000 1.650 18 D CA -0.212 53.785 54.000 -0.003 0.000 0.789 18 D CB -0.795 40.004 40.800 -0.003 0.000 1.277 18 D HN -0.065 nan 8.370 nan 0.000 0.463 19 V N 1.358 121.265 119.914 -0.013 0.000 2.417 19 V HA 0.516 4.637 4.120 0.003 0.000 0.291 19 V C -1.967 174.116 176.094 -0.017 0.000 1.024 19 V CA -1.605 60.682 62.300 -0.021 0.000 0.861 19 V CB 1.661 33.463 31.823 -0.035 0.000 0.985 19 V HN 0.030 nan 8.190 nan 0.000 0.436 20 P HA -0.000 nan 4.420 nan 0.000 0.267 20 P C 0.775 178.070 177.300 -0.008 0.000 1.195 20 P CA 0.069 63.163 63.100 -0.011 0.000 0.773 20 P CB 0.666 32.358 31.700 -0.013 0.000 0.837 21 K N 1.659 122.061 120.400 0.003 0.000 2.148 21 K HA -0.195 4.126 4.320 0.003 0.000 0.204 21 K C 1.327 177.935 176.600 0.013 0.000 1.050 21 K CA 1.483 57.779 56.287 0.015 0.000 0.942 21 K CB 0.029 32.542 32.500 0.022 0.000 0.724 21 K HN 0.335 nan 8.250 nan 0.000 0.446 22 E N 0.839 121.042 120.200 0.005 0.000 2.058 22 E HA -0.183 4.169 4.350 0.003 0.000 0.194 22 E C 1.890 178.488 176.600 -0.003 0.000 0.997 22 E CA 1.402 57.805 56.400 0.004 0.000 0.801 22 E CB -0.086 29.614 29.700 -0.000 0.000 0.746 22 E HN 0.283 nan 8.360 nan 0.000 0.450 23 L N -0.310 120.901 121.223 -0.019 0.000 2.131 23 L HA -0.048 4.294 4.340 0.003 0.000 0.206 23 L C 2.285 179.116 176.870 -0.065 0.000 1.087 23 L CA 0.527 55.345 54.840 -0.036 0.000 0.767 23 L CB -0.290 41.742 42.059 -0.044 0.000 0.917 23 L HN 0.228 nan 8.230 nan 0.000 0.441 24 M N -0.300 119.255 119.600 -0.075 0.000 2.279 24 M HA -0.191 4.290 4.480 0.003 0.000 0.264 24 M C 1.590 177.790 176.300 -0.167 0.000 1.062 24 M CA 1.528 56.726 55.300 -0.169 0.000 1.099 24 M CB -0.943 31.601 32.600 -0.093 0.000 1.394 24 M HN 0.202 nan 8.290 nan 0.000 0.426 25 D N -0.202 120.204 120.400 0.010 0.000 2.194 25 D HA -0.102 4.540 4.640 0.003 0.000 0.204 25 D C 2.027 178.370 176.300 0.071 0.000 0.964 25 D CA 0.786 54.849 54.000 0.106 0.000 0.846 25 D CB -0.031 40.820 40.800 0.085 0.000 0.962 25 D HN 0.268 nan 8.370 nan 0.000 0.490 26 E N 0.450 120.663 120.200 0.020 0.000 2.107 26 E HA -0.012 4.339 4.350 0.003 0.000 0.191 26 E C 2.361 178.972 176.600 0.017 0.000 0.982 26 E CA 0.165 56.583 56.400 0.030 0.000 0.809 26 E CB 0.014 29.724 29.700 0.017 0.000 0.756 26 E HN 0.376 nan 8.360 nan 0.000 0.459 27 I N 0.076 120.611 120.570 -0.058 0.000 2.394 27 I HA -0.249 3.923 4.170 0.003 0.000 0.251 27 I C 2.004 178.095 176.117 -0.043 0.000 1.136 27 I CA 1.034 62.283 61.300 -0.085 0.000 1.425 27 I CB -0.347 37.549 38.000 -0.173 0.000 1.079 27 I HN 0.167 nan 8.210 nan 0.000 0.425 28 H N 0.064 119.157 119.070 0.038 0.000 2.395 28 H HA -0.114 4.443 4.556 0.003 0.000 0.299 28 H C 2.293 177.649 175.328 0.046 0.000 1.070 28 H CA 0.979 57.050 56.048 0.038 0.000 1.356 28 H CB 0.167 29.945 29.762 0.027 0.000 1.401 28 H HN 0.349 nan 8.280 nan 0.000 0.524 29 Q N 0.264 120.164 119.800 0.166 0.000 2.083 29 Q HA -0.077 4.265 4.340 0.003 0.000 0.198 29 Q C 2.273 178.346 176.000 0.122 0.000 0.969 29 Q CA 0.778 56.652 55.803 0.118 0.000 0.838 29 Q CB 0.139 28.936 28.738 0.100 0.000 0.900 29 Q HN 0.457 nan 8.270 nan 0.000 0.436 30 L N 0.673 121.987 121.223 0.152 0.000 2.042 30 L HA -0.230 4.111 4.340 0.003 0.000 0.210 30 L C 2.196 179.241 176.870 0.291 0.000 1.076 30 L CA 1.272 56.263 54.840 0.252 0.000 0.749 30 L CB -0.344 41.837 42.059 0.204 0.000 0.893 30 L HN 0.283 nan 8.230 nan 0.000 0.432 31 E N -0.072 120.240 120.200 0.187 0.000 2.077 31 E HA -0.235 4.117 4.350 0.003 0.000 0.193 31 E C 1.719 178.403 176.600 0.139 0.000 0.989 31 E CA 1.417 57.917 56.400 0.167 0.000 0.800 31 E CB -0.017 29.768 29.700 0.142 0.000 0.746 31 E HN 0.457 nan 8.360 nan 0.000 0.452 32 D N 0.105 120.567 120.400 0.104 0.000 2.178 32 D HA -0.139 4.503 4.640 0.003 0.000 0.202 32 D C 2.034 178.340 176.300 0.011 0.000 0.974 32 D CA 1.080 55.113 54.000 0.055 0.000 0.841 32 D CB -0.074 40.752 40.800 0.042 0.000 0.953 32 D HN 0.355 nan 8.370 nan 0.000 0.478 33 M N -2.465 117.114 119.600 -0.035 0.000 2.435 33 M HA 0.143 4.625 4.480 0.003 0.000 0.265 33 M C 1.080 177.214 176.300 -0.275 0.000 1.104 33 M CA 1.005 56.189 55.300 -0.193 0.000 1.140 33 M CB -0.195 32.216 32.600 -0.314 0.000 1.372 33 M HN -0.207 nan 8.290 nan 0.000 0.456 34 F N 1.522 121.498 119.950 0.044 0.000 2.727 34 F HA 0.268 4.797 4.527 0.003 0.000 0.302 34 F C 0.342 176.159 175.800 0.028 0.000 1.097 34 F CA -0.203 57.817 58.000 0.033 0.000 1.330 34 F CB 0.421 39.431 39.000 0.018 0.000 1.084 34 F HN -0.008 nan 8.300 nan 0.000 0.578 35 T N 1.438 116.081 114.554 0.148 0.000 2.806 35 T HA 0.443 4.795 4.350 0.003 0.000 0.290 35 T C -0.245 174.493 174.700 0.064 0.000 0.966 35 T CA -0.231 61.928 62.100 0.098 0.000 1.060 35 T CB 1.665 70.578 68.868 0.076 0.000 0.927 35 T HN -0.307 nan 8.240 nan 0.000 0.485 36 V N 5.762 125.711 119.914 0.059 0.000 2.376 36 V HA 0.271 4.393 4.120 0.003 0.000 0.287 36 V C 0.171 176.282 176.094 0.029 0.000 1.015 36 V CA -1.155 61.172 62.300 0.045 0.000 0.834 36 V CB 1.298 33.157 31.823 0.060 0.000 1.001 36 V HN 0.944 nan 8.190 nan 0.000 0.428 37 D N 3.464 123.875 120.400 0.019 0.000 2.414 37 D HA 0.130 4.771 4.640 0.003 0.000 0.251 37 D C 1.142 177.440 176.300 -0.002 0.000 1.252 37 D CA -0.416 53.589 54.000 0.008 0.000 0.999 37 D CB 0.992 41.795 40.800 0.005 0.000 1.093 37 D HN 0.263 nan 8.370 nan 0.000 0.515 38 S N -0.649 115.043 115.700 -0.013 0.000 2.423 38 S HA -0.141 4.331 4.470 0.003 0.000 0.231 38 S C 1.505 176.083 174.600 -0.036 0.000 1.014 38 S CA 0.988 59.169 58.200 -0.033 0.000 0.965 38 S CB -0.216 62.961 63.200 -0.039 0.000 0.785 38 S HN 0.542 nan 8.310 nan 0.000 0.495 39 E N 1.348 121.534 120.200 -0.023 0.000 2.106 39 E HA -0.057 4.295 4.350 0.003 0.000 0.192 39 E C 2.104 178.696 176.600 -0.015 0.000 0.984 39 E CA 1.299 57.686 56.400 -0.022 0.000 0.806 39 E CB -0.468 29.223 29.700 -0.015 0.000 0.750 39 E HN 0.397 nan 8.360 nan 0.000 0.458 40 T N 0.652 115.204 114.554 -0.003 0.000 2.777 40 T HA -0.044 4.307 4.350 0.003 0.000 0.266 40 T C 1.834 176.547 174.700 0.021 0.000 1.040 40 T CA 0.782 62.890 62.100 0.012 0.000 1.141 40 T CB -0.167 68.714 68.868 0.021 0.000 0.868 40 T HN 0.100 nan 8.240 nan 0.000 0.444 41 L N 0.505 121.732 121.223 0.007 0.000 2.042 41 L HA -0.113 4.229 4.340 0.003 0.000 0.210 41 L C 2.871 179.720 176.870 -0.035 0.000 1.076 41 L CA 1.512 56.351 54.840 -0.001 0.000 0.749 41 L CB -0.477 41.564 42.059 -0.030 0.000 0.893 41 L HN 0.189 nan 8.230 nan 0.000 0.432 42 R N -0.214 120.250 120.500 -0.061 0.000 2.120 42 R HA -0.174 4.168 4.340 0.003 0.000 0.234 42 R C 2.317 178.594 176.300 -0.037 0.000 1.123 42 R CA 1.064 57.114 56.100 -0.085 0.000 0.975 42 R CB -0.175 30.071 30.300 -0.091 0.000 0.866 42 R HN 0.294 nan 8.270 nan 0.000 0.446 43 K N 0.752 121.150 120.400 -0.004 0.000 2.001 43 K HA -0.103 4.219 4.320 0.003 0.000 0.208 43 K C 1.956 178.604 176.600 0.080 0.000 1.048 43 K CA 1.272 57.575 56.287 0.026 0.000 0.932 43 K CB 0.016 32.528 32.500 0.020 0.000 0.715 43 K HN -0.017 nan 8.250 nan 0.000 0.437 44 V N 1.147 121.124 119.914 0.105 0.000 2.287 44 V HA -0.263 3.859 4.120 0.003 0.000 0.248 44 V C 2.403 178.617 176.094 0.200 0.000 1.053 44 V CA 1.699 64.125 62.300 0.209 0.000 1.027 44 V CB -0.274 31.688 31.823 0.232 0.000 0.646 44 V HN 0.175 nan 8.190 nan 0.000 0.447 45 V N -0.464 119.483 119.914 0.055 0.000 2.332 45 V HA -0.254 3.868 4.120 0.003 0.000 0.248 45 V C 2.617 178.707 176.094 -0.006 0.000 1.055 45 V CA 1.816 64.084 62.300 -0.053 0.000 1.038 45 V CB -0.716 31.000 31.823 -0.179 0.000 0.651 45 V HN 0.458 nan 8.190 nan 0.000 0.450 46 K N -0.414 120.001 120.400 0.025 0.000 2.057 46 K HA -0.210 4.111 4.320 0.003 0.000 0.207 46 K C 2.161 178.828 176.600 0.112 0.000 1.049 46 K CA 1.882 58.193 56.287 0.040 0.000 0.931 46 K CB -0.638 31.884 32.500 0.037 0.000 0.714 46 K HN 0.626 nan 8.250 nan 0.000 0.440 47 H N -0.521 118.601 119.070 0.087 0.000 2.428 47 H HA 0.044 4.601 4.556 0.003 0.000 0.296 47 H C 1.826 177.271 175.328 0.195 0.000 1.062 47 H CA 1.069 57.199 56.048 0.137 0.000 1.350 47 H CB -0.254 29.605 29.762 0.161 0.000 1.403 47 H HN 0.148 nan 8.280 nan 0.000 0.533 48 F N 0.118 120.009 119.950 -0.098 0.000 2.134 48 F HA -0.171 4.358 4.527 0.003 0.000 0.299 48 F C 2.073 177.631 175.800 -0.403 0.000 1.097 48 F CA 1.236 58.860 58.000 -0.626 0.000 1.264 48 F CB -0.041 38.435 39.000 -0.873 0.000 1.001 48 F HN 0.159 nan 8.300 nan 0.000 0.479 49 I N -0.212 120.364 120.570 0.009 0.000 2.252 49 I HA -0.294 3.878 4.170 0.003 0.000 0.245 49 I C 1.849 177.941 176.117 -0.041 0.000 1.102 49 I CA 1.193 62.471 61.300 -0.038 0.000 1.385 49 I CB -0.572 37.392 38.000 -0.060 0.000 1.064 49 I HN 0.090 nan 8.210 nan 0.000 0.414 50 D N 0.826 121.192 120.400 -0.056 0.000 2.097 50 D HA -0.172 4.469 4.640 0.003 0.000 0.195 50 D C 2.131 178.373 176.300 -0.098 0.000 0.989 50 D CA 1.119 55.077 54.000 -0.070 0.000 0.827 50 D CB -0.246 40.514 40.800 -0.067 0.000 0.966 50 D HN 0.258 nan 8.370 nan 0.000 0.456 51 E N 0.319 120.421 120.200 -0.163 0.000 2.204 51 E HA -0.076 4.275 4.350 0.003 0.000 0.195 51 E C 2.459 179.037 176.600 -0.038 0.000 0.990 51 E CA 0.142 56.473 56.400 -0.116 0.000 0.821 51 E CB -0.163 29.485 29.700 -0.086 0.000 0.750 51 E HN 0.379 nan 8.360 nan 0.000 0.477 52 L N 0.502 121.718 121.223 -0.012 0.000 2.027 52 L HA -0.187 4.154 4.340 0.003 0.000 0.206 52 L C 2.006 178.896 176.870 0.032 0.000 1.074 52 L CA 1.220 56.084 54.840 0.041 0.000 0.745 52 L CB -0.415 41.667 42.059 0.038 0.000 0.898 52 L HN 0.134 nan 8.230 nan 0.000 0.433 53 N N -0.196 118.508 118.700 0.006 0.000 2.142 53 N HA -0.219 4.522 4.740 0.003 0.000 0.186 53 N C 1.813 177.324 175.510 0.003 0.000 1.023 53 N CA 0.947 54.002 53.050 0.008 0.000 0.852 53 N CB -0.032 38.453 38.487 -0.003 0.000 0.998 53 N HN 0.207 nan 8.380 nan 0.000 0.424 54 K N 0.779 121.173 120.400 -0.009 0.000 2.103 54 K HA -0.093 4.229 4.320 0.003 0.000 0.207 54 K C 1.904 178.502 176.600 -0.004 0.000 1.048 54 K CA 1.359 57.639 56.287 -0.011 0.000 0.930 54 K CB -0.176 32.309 32.500 -0.025 0.000 0.716 54 K HN 0.209 nan 8.250 nan 0.000 0.444 55 G N 0.484 109.285 108.800 0.003 0.000 2.598 55 G HA2 -0.102 3.860 3.960 0.003 0.000 0.215 55 G HA3 -0.102 3.860 3.960 0.003 0.000 0.215 55 G C 1.190 176.094 174.900 0.006 0.000 1.131 55 G CA 0.167 45.272 45.100 0.009 0.000 0.785 55 G HN 0.225 nan 8.290 nan 0.000 0.539 56 L N 1.030 122.258 121.223 0.008 0.000 2.585 56 L HA 0.168 4.510 4.340 0.003 0.000 0.226 56 L C 1.689 178.556 176.870 -0.005 0.000 1.113 56 L CA 0.213 55.053 54.840 -0.001 0.000 0.876 56 L CB -0.015 42.050 42.059 0.009 0.000 1.072 56 L HN 0.225 nan 8.230 nan 0.000 0.468 57 T N -3.983 110.571 114.554 -0.002 0.000 2.847 57 T HA 0.189 4.541 4.350 0.003 0.000 0.279 57 T C 0.974 175.673 174.700 -0.001 0.000 0.984 57 T CA -0.654 61.445 62.100 -0.001 0.000 0.988 57 T CB 1.570 70.438 68.868 -0.000 0.000 1.040 57 T HN -0.039 nan 8.240 nan 0.000 0.528 58 K N 0.284 120.685 120.400 0.001 0.000 2.097 58 K HA -0.055 4.267 4.320 0.003 0.000 0.205 58 K C 2.159 178.760 176.600 0.001 0.000 1.050 58 K CA 1.211 57.500 56.287 0.003 0.000 0.938 58 K CB -0.139 32.364 32.500 0.004 0.000 0.718 58 K HN 0.463 nan 8.250 nan 0.000 0.442 59 K N 0.217 120.617 120.400 0.000 0.000 2.209 59 K HA -0.022 4.299 4.320 0.003 0.000 0.204 59 K C 1.036 177.634 176.600 -0.003 0.000 1.048 59 K CA 0.864 57.151 56.287 -0.001 0.000 0.940 59 K CB -0.462 32.037 32.500 -0.002 0.000 0.729 59 K HN 0.357 nan 8.250 nan 0.000 0.451 60 G N -0.871 107.927 108.800 -0.003 0.000 2.681 60 G HA2 0.144 4.106 3.960 0.003 0.000 0.220 60 G HA3 0.144 4.106 3.960 0.003 0.000 0.220 60 G C 0.134 175.029 174.900 -0.007 0.000 1.353 60 G CA -0.587 44.511 45.100 -0.004 0.000 0.872 60 G HN 0.740 nan 8.290 nan 0.000 0.557 61 G N -2.276 106.519 108.800 -0.008 0.000 2.488 61 G HA2 0.564 4.525 3.960 0.003 0.000 0.301 61 G HA3 0.564 4.525 3.960 0.003 0.000 0.301 61 G C 0.365 175.257 174.900 -0.013 0.000 1.339 61 G CA 0.632 45.723 45.100 -0.015 0.000 0.803 61 G HN 0.835 nan 8.290 nan 0.000 0.482 62 N N -0.754 117.932 118.700 -0.024 0.000 2.381 62 N HA -0.007 4.735 4.740 0.003 0.000 0.182 62 N C 0.739 176.257 175.510 0.014 0.000 1.025 62 N CA 0.699 53.737 53.050 -0.019 0.000 0.888 62 N CB 0.096 38.549 38.487 -0.057 0.000 0.965 62 N HN 0.384 nan 8.380 nan 0.000 0.438 63 I N 2.228 122.815 120.570 0.027 0.000 2.301 63 I HA 0.104 4.275 4.170 0.003 0.000 0.292 63 I C -1.410 174.730 176.117 0.039 0.000 1.046 63 I CA -1.734 59.602 61.300 0.059 0.000 1.282 63 I CB 1.590 39.639 38.000 0.080 0.000 1.409 63 I HN -0.216 nan 8.210 nan 0.000 0.484 64 P HA -0.156 nan 4.420 nan 0.000 0.216 64 P C 0.613 177.911 177.300 -0.004 0.000 1.153 64 P CA 1.131 64.236 63.100 0.009 0.000 0.858 64 P CB 0.046 31.747 31.700 0.002 0.000 0.789 65 M N -2.572 117.029 119.600 0.003 0.000 2.350 65 M HA -0.177 4.305 4.480 0.003 0.000 0.190 65 M C -0.493 175.759 176.300 -0.079 0.000 0.710 65 M CA 0.535 55.827 55.300 -0.013 0.000 0.495 65 M CB -2.734 29.873 32.600 0.012 0.000 1.136 65 M HN 0.034 nan 8.290 nan 0.000 0.901 66 I N 1.970 122.481 120.570 -0.098 0.000 2.471 66 I HA 0.155 4.327 4.170 0.003 0.000 0.286 66 I C -1.521 174.442 176.117 -0.255 0.000 1.079 66 I CA -1.631 59.588 61.300 -0.135 0.000 1.398 66 I CB 0.694 38.639 38.000 -0.091 0.000 1.403 66 I HN 0.102 nan 8.210 nan 0.000 0.530 67 P HA 0.052 nan 4.420 nan 0.000 0.268 67 P C 0.641 177.513 177.300 -0.712 0.000 1.205 67 P CA 0.028 62.699 63.100 -0.715 0.000 0.771 67 P CB 0.804 31.775 31.700 -1.215 0.000 0.858 68 G N 0.800 109.221 108.800 -0.632 0.000 2.921 68 G HA2 -0.007 3.954 3.960 0.003 0.000 0.213 68 G HA3 -0.007 3.954 3.960 0.003 0.000 0.213 68 G C -0.385 174.403 174.900 -0.187 0.000 1.143 68 G CA -0.310 44.576 45.100 -0.356 0.000 0.764 68 G HN 0.613 nan 8.290 nan 0.000 0.542 69 W N -0.960 120.260 121.300 -0.133 0.000 4.706 69 W HA -0.176 4.486 4.660 0.003 0.000 0.366 69 W C -0.488 175.967 176.519 -0.106 0.000 1.382 69 W CA -0.463 56.819 57.345 -0.105 0.000 0.832 69 W CB -2.148 27.262 29.460 -0.083 0.000 2.504 69 W HN 0.044 nan 8.180 nan 0.000 1.403 70 V N 1.519 121.416 119.914 -0.029 0.000 2.304 70 V HA 0.230 4.352 4.120 0.003 0.000 0.278 70 V C 0.517 176.584 176.094 -0.044 0.000 1.018 70 V CA -0.504 61.771 62.300 -0.041 0.000 0.814 70 V CB 1.213 32.965 31.823 -0.117 0.000 1.021 70 V HN 0.050 nan 8.190 nan 0.000 0.440 71 M N 3.186 122.784 119.600 -0.004 0.000 2.549 71 M HA 0.388 4.870 4.480 0.003 0.000 0.273 71 M C 0.213 176.475 176.300 -0.063 0.000 1.213 71 M CA 0.519 55.805 55.300 -0.023 0.000 0.976 71 M CB 0.032 32.646 32.600 0.023 0.000 1.457 71 M HN 0.590 nan 8.290 nan 0.000 0.485 72 E N -1.000 119.143 120.200 -0.095 0.000 2.408 72 E HA 0.499 4.851 4.350 0.003 0.000 0.275 72 E C -1.241 175.167 176.600 -0.320 0.000 0.935 72 E CA -0.776 55.545 56.400 -0.132 0.000 0.775 72 E CB 1.964 31.662 29.700 -0.003 0.000 1.277 72 E HN -0.023 nan 8.360 nan 0.000 0.455 73 F N 2.335 122.145 119.950 -0.234 0.000 2.404 73 F HA 0.279 4.807 4.527 0.002 0.000 0.345 73 F C -1.731 174.068 175.800 -0.001 0.000 1.110 73 F CA -2.050 55.742 58.000 -0.346 0.000 1.130 73 F CB 0.610 39.308 39.000 -0.502 0.000 1.129 73 F HN 0.115 nan 8.300 nan 0.000 0.500 74 P HA 0.015 nan 4.420 nan 0.000 0.264 74 P C 0.410 177.939 177.300 0.381 0.000 1.193 74 P CA 0.089 63.411 63.100 0.369 0.000 0.763 74 P CB 0.967 32.975 31.700 0.514 0.000 0.810 75 T N -0.847 113.875 114.554 0.281 0.000 3.023 75 T HA 0.290 4.642 4.350 0.003 0.000 0.249 75 T C 1.337 176.155 174.700 0.198 0.000 1.050 75 T CA 0.823 63.056 62.100 0.222 0.000 1.088 75 T CB -0.219 68.749 68.868 0.166 0.000 0.946 75 T HN 0.558 nan 8.240 nan 0.000 0.480 76 G N 1.687 110.578 108.800 0.153 0.000 2.278 76 G HA2 -0.227 3.734 3.960 0.003 0.000 0.210 76 G HA3 -0.227 3.734 3.960 0.003 0.000 0.210 76 G C 0.802 175.824 174.900 0.202 0.000 1.000 76 G CA 0.094 45.219 45.100 0.041 0.000 0.635 76 G HN 0.508 nan 8.290 nan 0.000 0.495 77 K N 0.882 121.396 120.400 0.189 0.000 2.555 77 K HA 0.220 4.542 4.320 0.003 0.000 0.193 77 K C 0.276 176.987 176.600 0.186 0.000 1.032 77 K CA 0.375 56.759 56.287 0.162 0.000 1.004 77 K CB 0.102 32.675 32.500 0.121 0.000 0.804 77 K HN 0.459 nan 8.250 nan 0.000 0.496 78 E N 0.952 121.301 120.200 0.248 0.000 2.344 78 E HA 0.116 4.467 4.350 0.003 0.000 0.270 78 E C -0.684 176.063 176.600 0.246 0.000 1.021 78 E CA 0.166 56.706 56.400 0.233 0.000 0.887 78 E CB 1.232 31.068 29.700 0.226 0.000 0.997 78 E HN -0.064 nan 8.360 nan 0.000 0.429 79 S N 0.990 116.829 115.700 0.232 0.000 2.595 79 S HA 0.938 5.409 4.470 0.003 0.000 0.281 79 S C -0.313 174.455 174.600 0.282 0.000 1.117 79 S CA -0.338 57.999 58.200 0.229 0.000 0.873 79 S CB 2.084 65.378 63.200 0.157 0.000 1.108 79 S HN 0.756 nan 8.310 nan 0.000 0.477 80 G N 1.709 110.618 108.800 0.181 0.000 2.351 80 G HA2 0.112 4.074 3.960 0.003 0.000 0.353 80 G HA3 0.112 4.074 3.960 0.003 0.000 0.353 80 G C -2.327 172.426 174.900 -0.246 0.000 1.358 80 G CA -1.082 43.970 45.100 -0.079 0.000 0.995 80 G HN 0.517 nan 8.290 nan 0.000 0.611 81 N N 0.367 118.767 118.700 -0.500 0.000 2.457 81 N HA 0.562 5.303 4.740 0.003 0.000 0.250 81 N C -1.359 173.832 175.510 -0.532 0.000 0.982 81 N CA -0.004 52.848 53.050 -0.331 0.000 0.941 81 N CB 0.936 39.325 38.487 -0.163 0.000 1.120 81 N HN 0.432 nan 8.380 nan 0.000 0.505 82 Y N 1.005 121.322 120.300 0.029 0.000 2.409 82 Y HA 0.441 4.993 4.550 0.002 0.000 0.343 82 Y C 0.466 176.374 175.900 0.014 0.000 0.973 82 Y CA -0.849 57.259 58.100 0.014 0.000 1.064 82 Y CB 1.727 40.182 38.460 -0.008 0.000 1.207 82 Y HN 0.173 nan 8.280 nan 0.000 0.452 83 L N 2.861 124.173 121.223 0.149 0.000 2.421 83 L HA 0.824 5.166 4.340 0.003 0.000 0.263 83 L C -0.175 176.724 176.870 0.048 0.000 1.122 83 L CA -0.776 54.108 54.840 0.073 0.000 0.804 83 L CB 1.171 43.257 42.059 0.044 0.000 1.150 83 L HN 0.809 nan 8.230 nan 0.000 0.457 84 A N 3.413 126.224 122.820 -0.014 0.000 2.480 84 A HA 0.589 4.911 4.320 0.003 0.000 0.289 84 A C -0.867 176.706 177.584 -0.019 0.000 1.044 84 A CA -0.505 51.533 52.037 0.002 0.000 0.761 84 A CB 0.988 19.983 19.000 -0.009 0.000 1.289 84 A HN 0.643 nan 8.150 nan 0.000 0.401 85 I N -0.943 119.653 120.570 0.043 0.000 2.577 85 I HA 0.896 5.068 4.170 0.003 0.000 0.305 85 I C -0.855 175.388 176.117 0.210 0.000 0.986 85 I CA -0.550 60.789 61.300 0.065 0.000 1.189 85 I CB 2.057 40.047 38.000 -0.017 0.000 1.355 85 I HN 0.467 nan 8.210 nan 0.000 0.476 86 D N 4.544 125.063 120.400 0.199 0.000 2.686 86 D HA 0.328 4.969 4.640 0.003 0.000 0.249 86 D C -1.500 174.966 176.300 0.276 0.000 1.260 86 D CA -0.387 53.750 54.000 0.228 0.000 0.910 86 D CB 1.938 42.812 40.800 0.124 0.000 1.323 86 D HN 0.594 nan 8.370 nan 0.000 0.561 87 L N 4.512 125.961 121.223 0.376 0.000 2.334 87 L HA 0.666 5.008 4.340 0.003 0.000 0.286 87 L C 0.456 177.488 176.870 0.271 0.000 1.108 87 L CA 0.067 55.139 54.840 0.387 0.000 0.875 87 L CB 0.405 42.803 42.059 0.565 0.000 1.246 87 L HN 0.454 nan 8.230 nan 0.000 0.439 88 G N 2.303 111.251 108.800 0.248 0.000 2.535 88 G HA2 0.432 4.394 3.960 0.003 0.000 0.303 88 G HA3 0.432 4.394 3.960 0.003 0.000 0.303 88 G C 0.697 175.814 174.900 0.361 0.000 1.237 88 G CA -0.182 45.051 45.100 0.221 0.000 0.986 88 G HN 0.687 nan 8.290 nan 0.000 0.494 89 G N -2.022 106.993 108.800 0.358 0.000 2.551 89 G HA2 0.034 3.995 3.960 0.003 0.000 0.216 89 G HA3 0.034 3.995 3.960 0.003 0.000 0.216 89 G C 1.452 176.438 174.900 0.144 0.000 1.137 89 G CA 1.627 46.976 45.100 0.414 0.000 0.798 89 G HN 0.750 nan 8.290 nan 0.000 0.536 90 T N -0.149 114.481 114.554 0.126 0.000 2.983 90 T HA 0.145 4.497 4.350 0.003 0.000 0.250 90 T C 0.661 175.399 174.700 0.063 0.000 1.037 90 T CA 0.970 63.107 62.100 0.061 0.000 1.142 90 T CB -0.231 68.673 68.868 0.060 0.000 0.876 90 T HN 0.657 nan 8.240 nan 0.000 0.455 91 N N -0.675 118.097 118.700 0.121 0.000 2.935 91 N HA 0.394 5.136 4.740 0.003 0.000 0.248 91 N C -1.670 173.980 175.510 0.233 0.000 1.276 91 N CA -1.014 52.133 53.050 0.160 0.000 0.906 91 N CB 0.880 39.447 38.487 0.134 0.000 1.564 91 N HN 0.120 nan 8.380 nan 0.000 0.500 92 L N 0.746 122.172 121.223 0.339 0.000 2.349 92 L HA 0.465 4.807 4.340 0.003 0.000 0.275 92 L C -0.085 176.966 176.870 0.302 0.000 1.115 92 L CA 0.082 55.131 54.840 0.348 0.000 0.820 92 L CB 0.722 43.041 42.059 0.434 0.000 1.135 92 L HN 0.774 nan 8.230 nan 0.000 0.445 93 R N 4.287 124.915 120.500 0.213 0.000 2.422 93 R HA 0.565 4.907 4.340 0.003 0.000 0.307 93 R C -1.784 174.555 176.300 0.066 0.000 1.004 93 R CA -0.613 55.575 56.100 0.148 0.000 0.882 93 R CB 1.050 31.411 30.300 0.101 0.000 1.164 93 R HN 0.581 nan 8.270 nan 0.000 0.489 94 V N 4.922 124.855 119.914 0.033 0.000 2.509 94 V HA 0.430 4.551 4.120 0.003 0.000 0.284 94 V C -0.232 175.603 176.094 -0.432 0.000 1.047 94 V CA -0.526 61.624 62.300 -0.250 0.000 0.952 94 V CB 1.616 33.213 31.823 -0.377 0.000 0.988 94 V HN 0.457 nan 8.190 nan 0.000 0.469 95 V N 5.551 125.210 119.914 -0.424 0.000 2.686 95 V HA 0.415 4.537 4.120 0.003 0.000 0.306 95 V C -0.711 175.302 176.094 -0.135 0.000 1.065 95 V CA -0.600 61.560 62.300 -0.234 0.000 0.894 95 V CB 1.908 33.684 31.823 -0.079 0.000 1.004 95 V HN 0.689 nan 8.190 nan 0.000 0.424 96 L N 6.203 127.496 121.223 0.116 0.000 2.275 96 L HA 0.765 5.106 4.340 0.003 0.000 0.288 96 L C -0.596 176.362 176.870 0.147 0.000 1.046 96 L CA 0.145 55.119 54.840 0.224 0.000 0.805 96 L CB 1.588 43.902 42.059 0.424 0.000 1.193 96 L HN 0.461 nan 8.230 nan 0.000 0.426 97 V N 5.452 125.436 119.914 0.116 0.000 2.407 97 V HA 0.409 4.530 4.120 0.003 0.000 0.291 97 V C -0.359 175.818 176.094 0.138 0.000 1.018 97 V CA -0.793 61.569 62.300 0.103 0.000 0.842 97 V CB 1.468 33.308 31.823 0.028 0.000 0.996 97 V HN 0.666 nan 8.190 nan 0.000 0.426 98 K N 5.949 126.436 120.400 0.145 0.000 2.257 98 K HA 0.502 4.824 4.320 0.003 0.000 0.270 98 K C -0.740 175.975 176.600 0.192 0.000 1.098 98 K CA -0.349 56.020 56.287 0.137 0.000 0.943 98 K CB 0.999 33.564 32.500 0.108 0.000 1.316 98 K HN 0.547 nan 8.250 nan 0.000 0.447 99 L N 2.758 124.112 121.223 0.220 0.000 2.485 99 L HA 0.015 4.357 4.340 0.003 0.000 0.279 99 L C 1.043 178.046 176.870 0.221 0.000 1.124 99 L CA -0.034 54.958 54.840 0.254 0.000 0.888 99 L CB 0.578 42.791 42.059 0.258 0.000 1.217 99 L HN 0.677 nan 8.230 nan 0.000 0.464 100 S N 2.160 117.988 115.700 0.212 0.000 2.436 100 S HA -0.004 4.468 4.470 0.003 0.000 0.228 100 S C 1.684 176.380 174.600 0.160 0.000 1.014 100 S CA 0.804 59.098 58.200 0.157 0.000 0.950 100 S CB 0.167 63.443 63.200 0.127 0.000 0.784 100 S HN 1.066 nan 8.310 nan 0.000 0.504 101 G N 2.503 111.430 108.800 0.212 0.000 2.176 101 G HA2 -0.303 3.659 3.960 0.003 0.000 0.253 101 G HA3 -0.303 3.659 3.960 0.003 0.000 0.253 101 G C 0.561 175.556 174.900 0.158 0.000 0.979 101 G CA 0.342 45.560 45.100 0.198 0.000 0.641 101 G HN 0.640 nan 8.290 nan 0.000 0.530 102 N N 0.428 119.211 118.700 0.138 0.000 2.501 102 N HA 0.131 4.872 4.740 0.003 0.000 0.195 102 N C 0.865 176.454 175.510 0.132 0.000 1.213 102 N CA 0.872 53.983 53.050 0.101 0.000 0.864 102 N CB -0.512 38.016 38.487 0.069 0.000 0.999 102 N HN 0.836 nan 8.380 nan 0.000 0.454 103 H N -1.927 117.134 119.070 -0.014 0.000 3.257 103 H HA -0.190 4.367 4.556 0.002 0.000 0.222 103 H C -0.287 174.973 175.328 -0.113 0.000 1.143 103 H CA 1.298 57.231 56.048 -0.191 0.000 1.152 103 H CB -1.566 28.068 29.762 -0.213 0.000 1.188 103 H HN 0.665 nan 8.280 nan 0.000 0.315 104 T N -2.592 111.995 114.554 0.056 0.000 2.669 104 T HA 0.684 5.036 4.350 0.003 0.000 0.283 104 T C -0.475 174.241 174.700 0.027 0.000 1.019 104 T CA -0.337 61.679 62.100 -0.139 0.000 1.039 104 T CB 2.274 70.995 68.868 -0.246 0.000 1.374 104 T HN 0.425 nan 8.240 nan 0.000 0.523 105 F N -1.112 118.937 119.950 0.164 0.000 2.662 105 F HA 0.824 5.352 4.527 0.002 0.000 0.312 105 F C -1.484 174.370 175.800 0.089 0.000 1.113 105 F CA -1.383 56.686 58.000 0.114 0.000 0.951 105 F CB 1.100 40.138 39.000 0.064 0.000 1.344 105 F HN 0.626 nan 8.300 nan 0.000 0.462 106 D N 0.911 121.510 120.400 0.331 0.000 2.471 106 D HA 0.442 5.083 4.640 0.003 0.000 0.245 106 D C -1.096 175.331 176.300 0.212 0.000 1.116 106 D CA -0.101 54.035 54.000 0.226 0.000 0.853 106 D CB 1.542 42.428 40.800 0.145 0.000 1.123 106 D HN 0.859 nan 8.370 nan 0.000 0.540 107 T N 0.563 115.241 114.554 0.207 0.000 2.792 107 T HA 0.600 4.951 4.350 0.003 0.000 0.280 107 T C -0.234 174.555 174.700 0.148 0.000 0.990 107 T CA -0.733 61.462 62.100 0.158 0.000 0.960 107 T CB 1.297 70.237 68.868 0.121 0.000 0.939 107 T HN 0.156 nan 8.240 nan 0.000 0.439 108 T N 4.537 119.195 114.554 0.172 0.000 2.770 108 T HA 0.487 4.839 4.350 0.003 0.000 0.297 108 T C -0.087 174.799 174.700 0.310 0.000 0.997 108 T CA -0.752 61.469 62.100 0.201 0.000 0.949 108 T CB 0.918 69.891 68.868 0.175 0.000 0.941 108 T HN 0.879 nan 8.240 nan 0.000 0.457 109 Q N 1.779 121.721 119.800 0.237 0.000 2.416 109 Q HA 0.831 5.172 4.340 0.003 0.000 0.279 109 Q C -1.211 174.926 176.000 0.229 0.000 1.101 109 Q CA -0.889 55.035 55.803 0.202 0.000 0.830 109 Q CB 1.887 30.677 28.738 0.086 0.000 1.402 109 Q HN 0.441 nan 8.270 nan 0.000 0.445 110 S N 0.208 115.994 115.700 0.144 0.000 2.595 110 S HA 0.594 5.066 4.470 0.003 0.000 0.281 110 S C -1.415 173.130 174.600 -0.092 0.000 1.117 110 S CA -0.930 57.287 58.200 0.029 0.000 0.873 110 S CB 1.612 64.886 63.200 0.123 0.000 1.108 110 S HN 0.470 nan 8.310 nan 0.000 0.477 111 K N 1.798 122.042 120.400 -0.261 0.000 2.426 111 K HA 0.407 4.729 4.320 0.003 0.000 0.254 111 K C -1.866 174.553 176.600 -0.302 0.000 0.936 111 K CA -0.358 55.843 56.287 -0.143 0.000 0.801 111 K CB 1.754 34.227 32.500 -0.046 0.000 1.139 111 K HN 0.633 nan 8.250 nan 0.000 0.424 112 Y N 1.612 121.980 120.300 0.114 0.000 2.376 112 Y HA 0.223 4.775 4.550 0.002 0.000 0.326 112 Y C 0.514 176.561 175.900 0.245 0.000 0.970 112 Y CA -0.993 57.212 58.100 0.176 0.000 1.248 112 Y CB 1.205 39.755 38.460 0.150 0.000 1.117 112 Y HN 0.137 nan 8.280 nan 0.000 0.476 113 K N 3.576 124.128 120.400 0.253 0.000 2.489 113 K HA 0.114 4.435 4.320 0.003 0.000 0.278 113 K C -0.252 176.396 176.600 0.081 0.000 1.000 113 K CA 0.168 56.533 56.287 0.131 0.000 1.012 113 K CB 0.542 33.065 32.500 0.039 0.000 0.903 113 K HN 0.743 nan 8.250 nan 0.000 0.485 114 L N 6.141 127.325 121.223 -0.065 0.000 2.360 114 L HA 0.151 4.493 4.340 0.003 0.000 0.276 114 L C -1.708 174.962 176.870 -0.333 0.000 1.121 114 L CA -1.887 52.760 54.840 -0.322 0.000 0.845 114 L CB 0.521 42.432 42.059 -0.246 0.000 1.143 114 L HN 0.361 nan 8.230 nan 0.000 0.452 115 P HA -0.016 nan 4.420 nan 0.000 0.270 115 P C 0.334 177.455 177.300 -0.299 0.000 1.221 115 P CA -0.006 62.889 63.100 -0.341 0.000 0.788 115 P CB 0.500 32.038 31.700 -0.270 0.000 0.904 116 H N 0.035 119.026 119.070 -0.132 0.000 2.371 116 H HA -0.166 4.392 4.556 0.003 0.000 0.292 116 H C 0.875 176.105 175.328 -0.164 0.000 1.066 116 H CA 2.133 58.106 56.048 -0.124 0.000 1.153 116 H CB -0.534 29.175 29.762 -0.089 0.000 1.375 116 H HN 0.460 nan 8.280 nan 0.000 0.558 117 D N -0.031 120.363 120.400 -0.009 0.000 2.323 117 D HA -0.015 4.627 4.640 0.003 0.000 0.239 117 D C 1.642 177.819 176.300 -0.205 0.000 1.129 117 D CA 0.079 54.012 54.000 -0.112 0.000 0.865 117 D CB -0.123 40.622 40.800 -0.092 0.000 0.913 117 D HN 0.271 nan 8.370 nan 0.000 0.517 118 M N 1.314 120.765 119.600 -0.250 0.000 2.067 118 M HA -0.185 4.297 4.480 0.003 0.000 0.260 118 M C 1.800 177.836 176.300 -0.439 0.000 1.069 118 M CA 1.676 56.783 55.300 -0.322 0.000 1.117 118 M CB -0.055 32.319 32.600 -0.377 0.000 1.334 118 M HN -0.057 nan 8.290 nan 0.000 0.407 119 R N -1.933 118.207 120.500 -0.599 0.000 2.341 119 R HA -0.028 4.314 4.340 0.003 0.000 0.213 119 R C 1.220 177.040 176.300 -0.799 0.000 1.082 119 R CA 1.627 57.075 56.100 -1.087 0.000 1.017 119 R CB -1.009 28.567 30.300 -1.206 0.000 0.860 119 R HN 0.403 nan 8.270 nan 0.000 0.473 120 T N -0.728 113.531 114.554 -0.492 0.000 3.130 120 T HA 0.065 4.417 4.350 0.003 0.000 0.288 120 T C -0.079 174.453 174.700 -0.281 0.000 0.936 120 T CA -0.159 61.724 62.100 -0.361 0.000 0.897 120 T CB 0.349 69.054 68.868 -0.272 0.000 1.178 120 T HN 0.323 nan 8.240 nan 0.000 0.543 121 T N 1.204 115.588 114.554 -0.282 0.000 2.932 121 T HA 0.145 4.497 4.350 0.003 0.000 0.312 121 T C 1.244 175.801 174.700 -0.238 0.000 1.071 121 T CA 0.397 62.355 62.100 -0.235 0.000 1.128 121 T CB 0.636 69.389 68.868 -0.191 0.000 0.984 121 T HN 0.242 nan 8.240 nan 0.000 0.549 122 K N 1.846 122.051 120.400 -0.326 0.000 2.305 122 K HA 0.019 4.340 4.320 0.003 0.000 0.199 122 K C 0.161 176.592 176.600 -0.282 0.000 1.047 122 K CA 0.435 56.525 56.287 -0.328 0.000 0.976 122 K CB 0.116 32.375 32.500 -0.402 0.000 0.765 122 K HN 0.630 nan 8.250 nan 0.000 0.474 123 H N 1.653 120.707 119.070 -0.026 0.000 2.818 123 H HA 0.036 4.593 4.556 0.003 0.000 0.269 123 H C 0.813 176.134 175.328 -0.012 0.000 1.277 123 H CA -0.142 55.905 56.048 -0.002 0.000 1.290 123 H CB 1.082 30.843 29.762 -0.000 0.000 1.479 123 H HN 0.205 nan 8.280 nan 0.000 0.507 124 Q N 1.940 121.808 119.800 0.112 0.000 2.224 124 Q HA -0.171 4.170 4.340 0.003 0.000 0.203 124 Q C 1.580 177.612 176.000 0.054 0.000 0.970 124 Q CA 1.455 57.294 55.803 0.059 0.000 0.865 124 Q CB 0.020 28.869 28.738 0.185 0.000 0.922 124 Q HN 0.595 nan 8.270 nan 0.000 0.445 125 E N 1.710 122.017 120.200 0.178 0.000 2.265 125 E HA -0.243 4.108 4.350 0.003 0.000 0.196 125 E C 1.191 177.870 176.600 0.133 0.000 0.996 125 E CA 1.397 57.936 56.400 0.231 0.000 0.832 125 E CB -0.141 29.674 29.700 0.191 0.000 0.756 125 E HN 0.718 nan 8.360 nan 0.000 0.491 126 E N 0.374 120.612 120.200 0.063 0.000 2.150 126 E HA -0.117 4.234 4.350 0.003 0.000 0.193 126 E C 2.049 178.650 176.600 0.001 0.000 0.985 126 E CA 0.789 57.215 56.400 0.043 0.000 0.814 126 E CB -0.102 29.618 29.700 0.032 0.000 0.752 126 E HN 0.154 nan 8.360 nan 0.000 0.466 127 L N -0.036 121.082 121.223 -0.176 0.000 1.994 127 L HA -0.135 4.207 4.340 0.003 0.000 0.208 127 L C 1.708 178.482 176.870 -0.160 0.000 1.071 127 L CA 1.823 56.482 54.840 -0.301 0.000 0.745 127 L CB -0.631 41.014 42.059 -0.690 0.000 0.892 127 L HN 0.209 nan 8.230 nan 0.000 0.431 128 W N -1.224 120.166 121.300 0.151 0.000 2.388 128 W HA -0.086 4.576 4.660 0.003 0.000 0.294 128 W C 2.919 179.473 176.519 0.058 0.000 1.212 128 W CA 0.786 58.185 57.345 0.090 0.000 1.271 128 W CB -0.914 28.585 29.460 0.066 0.000 1.126 128 W HN 0.112 nan 8.180 nan 0.000 0.535 129 S N 0.312 116.163 115.700 0.253 0.000 2.382 129 S HA -0.222 4.249 4.470 0.003 0.000 0.228 129 S C 1.666 176.337 174.600 0.119 0.000 1.027 129 S CA 1.466 59.759 58.200 0.155 0.000 0.991 129 S CB -0.544 62.734 63.200 0.130 0.000 0.823 129 S HN 0.280 nan 8.310 nan 0.000 0.469 130 F N 2.088 122.039 119.950 0.002 0.000 2.113 130 F HA 0.024 4.553 4.527 0.003 0.000 0.297 130 F C 1.781 177.546 175.800 -0.058 0.000 1.103 130 F CA 1.412 59.394 58.000 -0.031 0.000 1.248 130 F CB -0.434 38.541 39.000 -0.041 0.000 0.999 130 F HN 0.178 nan 8.300 nan 0.000 0.475 131 I N 0.545 121.073 120.570 -0.070 0.000 2.208 131 I HA -0.314 3.858 4.170 0.003 0.000 0.245 131 I C 2.691 178.646 176.117 -0.270 0.000 1.097 131 I CA 1.263 62.438 61.300 -0.208 0.000 1.363 131 I CB -1.101 36.911 38.000 0.020 0.000 1.051 131 I HN 0.282 nan 8.210 nan 0.000 0.413 132 A N 0.483 123.221 122.820 -0.136 0.000 1.898 132 A HA -0.207 4.114 4.320 0.003 0.000 0.216 132 A C 1.972 179.454 177.584 -0.170 0.000 1.181 132 A CA 1.860 53.823 52.037 -0.123 0.000 0.620 132 A CB -0.501 18.476 19.000 -0.039 0.000 0.819 132 A HN 0.320 nan 8.150 nan 0.000 0.442 133 D N -0.017 120.266 120.400 -0.195 0.000 2.144 133 D HA -0.067 4.574 4.640 0.003 0.000 0.200 133 D C 2.262 178.376 176.300 -0.310 0.000 0.978 133 D CA 1.538 55.422 54.000 -0.194 0.000 0.833 133 D CB -0.296 40.420 40.800 -0.140 0.000 0.961 133 D HN 0.382 nan 8.370 nan 0.000 0.470 134 S N 0.398 115.748 115.700 -0.584 0.000 2.399 134 S HA -0.060 4.411 4.470 0.003 0.000 0.231 134 S C 2.184 176.410 174.600 -0.624 0.000 1.022 134 S CA 0.387 58.031 58.200 -0.927 0.000 0.983 134 S CB -0.124 62.163 63.200 -1.521 0.000 0.803 134 S HN 0.243 nan 8.310 nan 0.000 0.480 135 L N 1.105 122.098 121.223 -0.383 0.000 2.093 135 L HA -0.081 4.261 4.340 0.003 0.000 0.208 135 L C 2.570 179.423 176.870 -0.029 0.000 1.085 135 L CA 1.203 55.942 54.840 -0.168 0.000 0.755 135 L CB -0.305 41.665 42.059 -0.148 0.000 0.904 135 L HN 0.240 nan 8.230 nan 0.000 0.435 136 K N -0.101 120.257 120.400 -0.069 0.000 2.148 136 K HA -0.186 4.135 4.320 0.003 0.000 0.204 136 K C 1.553 178.164 176.600 0.018 0.000 1.050 136 K CA 1.498 57.774 56.287 -0.019 0.000 0.942 136 K CB 0.089 32.567 32.500 -0.038 0.000 0.724 136 K HN 0.199 nan 8.250 nan 0.000 0.446 137 D N -0.127 120.285 120.400 0.019 0.000 2.117 137 D HA -0.154 4.488 4.640 0.003 0.000 0.197 137 D C 1.430 177.828 176.300 0.165 0.000 0.987 137 D CA 0.865 54.922 54.000 0.094 0.000 0.829 137 D CB -0.121 40.773 40.800 0.157 0.000 0.961 137 D HN 0.146 nan 8.370 nan 0.000 0.460 138 F N 0.547 120.546 119.950 0.082 0.000 2.216 138 F HA -0.159 4.369 4.527 0.002 0.000 0.300 138 F C 2.043 177.869 175.800 0.044 0.000 1.085 138 F CA 1.022 59.086 58.000 0.107 0.000 1.326 138 F CB -0.010 39.063 39.000 0.121 0.000 1.027 138 F HN -0.109 nan 8.300 nan 0.000 0.497 139 M N -0.003 119.665 119.600 0.114 0.000 2.132 139 M HA -0.087 4.394 4.480 0.003 0.000 0.263 139 M C 2.466 178.737 176.300 -0.047 0.000 1.065 139 M CA 1.778 57.093 55.300 0.024 0.000 1.122 139 M CB -1.505 31.124 32.600 0.048 0.000 1.365 139 M HN 0.233 nan 8.290 nan 0.000 0.411 140 V N -1.864 118.033 119.914 -0.028 0.000 2.719 140 V HA -0.110 4.011 4.120 0.003 0.000 0.252 140 V C 1.866 177.923 176.094 -0.061 0.000 1.065 140 V CA 1.883 64.163 62.300 -0.034 0.000 1.086 140 V CB -1.014 30.802 31.823 -0.011 0.000 0.700 140 V HN 0.468 nan 8.190 nan 0.000 0.467 141 E N -0.309 119.837 120.200 -0.090 0.000 2.285 141 E HA -0.109 4.243 4.350 0.003 0.000 0.194 141 E C 2.064 178.553 176.600 -0.185 0.000 0.997 141 E CA 0.634 56.965 56.400 -0.115 0.000 0.845 141 E CB 0.039 29.681 29.700 -0.097 0.000 0.782 141 E HN 0.621 nan 8.360 nan 0.000 0.491 142 Q N 0.022 119.657 119.800 -0.275 0.000 2.319 142 Q HA 0.033 4.375 4.340 0.003 0.000 0.202 142 Q C -0.114 175.796 176.000 -0.150 0.000 0.896 142 Q CA 0.367 56.003 55.803 -0.278 0.000 0.942 142 Q CB 0.765 29.222 28.738 -0.469 0.000 1.083 142 Q HN 0.348 nan 8.270 nan 0.000 0.510 143 E N 0.039 120.173 120.200 -0.110 0.000 3.253 143 E HA -0.208 4.144 4.350 0.003 0.000 0.284 143 E C -0.421 176.148 176.600 -0.052 0.000 0.958 143 E CA 0.536 56.897 56.400 -0.066 0.000 0.917 143 E CB -1.448 28.220 29.700 -0.053 0.000 1.466 143 E HN 0.187 nan 8.360 nan 0.000 0.455 144 L N -1.406 119.782 121.223 -0.058 0.000 2.939 144 L HA 0.216 4.558 4.340 0.003 0.000 0.239 144 L C 0.842 177.702 176.870 -0.016 0.000 1.325 144 L CA 0.344 55.165 54.840 -0.032 0.000 1.170 144 L CB 0.030 42.075 42.059 -0.023 0.000 1.538 144 L HN 0.000 nan 8.230 nan 0.000 0.452 145 L N 0.753 121.965 121.223 -0.019 0.000 2.791 145 L HA 0.335 4.676 4.340 0.003 0.000 0.239 145 L C 1.130 177.993 176.870 -0.011 0.000 1.203 145 L CA 0.181 55.014 54.840 -0.011 0.000 1.002 145 L CB -1.071 40.980 42.059 -0.012 0.000 1.295 145 L HN 0.600 nan 8.230 nan 0.000 0.504 146 N N -1.624 117.069 118.700 -0.013 0.000 2.440 146 N HA 0.243 4.985 4.740 0.003 0.000 0.264 146 N C 0.001 175.505 175.510 -0.011 0.000 1.328 146 N CA -0.257 52.785 53.050 -0.012 0.000 0.882 146 N CB 0.117 38.596 38.487 -0.013 0.000 1.122 146 N HN 0.015 nan 8.380 nan 0.000 0.422 150 T N 1.111 115.658 114.554 -0.011 0.000 2.737 150 T HA 0.413 4.765 4.350 0.003 0.000 0.296 150 T C -0.230 174.466 174.700 -0.007 0.000 0.922 150 T CA -0.231 61.864 62.100 -0.007 0.000 1.079 150 T CB -0.010 68.856 68.868 -0.003 0.000 0.892 150 T HN 0.115 nan 8.240 nan 0.000 0.514 151 L N 7.509 128.730 121.223 -0.004 0.000 2.418 151 L HA 0.245 4.587 4.340 0.003 0.000 0.274 151 L C -1.920 174.968 176.870 0.031 0.000 1.135 151 L CA -1.972 52.867 54.840 -0.002 0.000 0.870 151 L CB 0.418 42.483 42.059 0.010 0.000 1.154 151 L HN 0.341 nan 8.230 nan 0.000 0.462 152 P HA 0.083 nan 4.420 nan 0.000 0.268 152 P C -0.875 176.507 177.300 0.138 0.000 1.204 152 P CA -0.213 62.971 63.100 0.140 0.000 0.768 152 P CB 0.801 32.691 31.700 0.318 0.000 0.842 153 L N 3.436 124.714 121.223 0.091 0.000 2.346 153 L HA 0.741 5.082 4.340 0.003 0.000 0.276 153 L C 0.023 176.942 176.870 0.081 0.000 1.006 153 L CA -0.213 54.669 54.840 0.070 0.000 0.817 153 L CB 1.601 43.674 42.059 0.023 0.000 1.272 153 L HN 0.445 nan 8.230 nan 0.000 0.421 154 G N 3.696 112.546 108.800 0.083 0.000 2.437 154 G HA2 0.400 4.362 3.960 0.003 0.000 0.315 154 G HA3 0.400 4.362 3.960 0.003 0.000 0.315 154 G C -1.459 173.551 174.900 0.184 0.000 1.210 154 G CA -0.259 44.896 45.100 0.092 0.000 0.943 154 G HN 0.401 nan 8.290 nan 0.000 0.471 155 F N 3.746 123.708 119.950 0.020 0.000 2.313 155 F HA 0.436 4.965 4.527 0.002 0.000 0.369 155 F C 0.393 176.252 175.800 0.097 0.000 1.109 155 F CA -1.443 56.592 58.000 0.059 0.000 1.132 155 F CB 0.929 39.959 39.000 0.050 0.000 1.291 155 F HN 0.227 nan 8.300 nan 0.000 0.496 156 T N 7.561 122.275 114.554 0.266 0.000 2.776 156 T HA 0.159 4.510 4.350 0.003 0.000 0.292 156 T C -0.527 174.157 174.700 -0.026 0.000 0.921 156 T CA 0.219 62.350 62.100 0.052 0.000 1.038 156 T CB -0.552 68.351 68.868 0.060 0.000 0.910 156 T HN 0.454 nan 8.240 nan 0.000 0.536 157 F N 4.047 123.758 119.950 -0.397 0.000 2.359 157 F HA 0.301 4.829 4.527 0.003 0.000 0.370 157 F C 0.787 176.477 175.800 -0.183 0.000 1.077 157 F CA -0.935 56.863 58.000 -0.338 0.000 1.136 157 F CB 0.705 39.336 39.000 -0.616 0.000 1.387 157 F HN 0.494 nan 8.300 nan 0.000 0.468 158 S N 4.225 119.589 115.700 -0.560 0.000 3.697 158 S HA 0.327 4.799 4.470 0.003 0.000 0.207 158 S C -0.955 172.969 174.600 -1.127 0.000 1.459 158 S CA -0.272 57.518 58.200 -0.684 0.000 1.122 158 S CB -0.915 61.952 63.200 -0.555 0.000 1.311 158 S HN 0.526 nan 8.310 nan 0.000 0.487 159 Y N -0.655 119.321 120.300 -0.541 0.000 2.553 159 Y HA 0.532 5.084 4.550 0.002 0.000 0.347 159 Y C -2.764 172.993 175.900 -0.240 0.000 1.019 159 Y CA -2.998 54.843 58.100 -0.432 0.000 1.032 159 Y CB 0.756 38.810 38.460 -0.675 0.000 1.284 159 Y HN 0.106 nan 8.280 nan 0.000 0.466 160 P HA 0.210 nan 4.420 nan 0.000 0.261 160 P C -1.088 176.218 177.300 0.010 0.000 1.183 160 P CA 0.542 63.634 63.100 -0.014 0.000 0.761 160 P CB 0.245 31.942 31.700 -0.006 0.000 0.785 161 A N 2.488 125.321 122.820 0.021 0.000 2.509 161 A HA 0.484 4.805 4.320 0.003 0.000 0.282 161 A C -0.089 177.508 177.584 0.021 0.000 1.054 161 A CA -0.555 51.504 52.037 0.037 0.000 0.820 161 A CB 0.556 19.622 19.000 0.109 0.000 1.333 161 A HN 0.428 nan 8.150 nan 0.000 0.409 162 S N 2.363 118.072 115.700 0.015 0.000 2.564 162 S HA 0.521 4.993 4.470 0.003 0.000 0.278 162 S C -0.159 174.472 174.600 0.052 0.000 1.333 162 S CA -0.285 57.932 58.200 0.028 0.000 1.048 162 S CB 0.476 63.690 63.200 0.024 0.000 0.900 162 S HN 0.889 nan 8.310 nan 0.000 0.505 163 Q N 1.283 121.148 119.800 0.110 0.000 2.285 163 Q HA 0.469 4.810 4.340 0.003 0.000 0.269 163 Q C -0.919 175.301 176.000 0.368 0.000 1.030 163 Q CA -1.003 54.907 55.803 0.178 0.000 0.788 163 Q CB 1.174 30.028 28.738 0.193 0.000 1.266 163 Q HN 0.576 nan 8.270 nan 0.000 0.438 164 N N 1.986 120.788 118.700 0.169 0.000 2.280 164 N HA 0.055 4.796 4.740 0.003 0.000 0.192 164 N C -0.699 174.552 175.510 -0.432 0.000 1.109 164 N CA 0.405 53.518 53.050 0.105 0.000 0.855 164 N CB 0.469 38.959 38.487 0.005 0.000 0.974 164 N HN 0.693 nan 8.380 nan 0.000 0.482 165 K N -1.371 118.705 120.400 -0.539 0.000 2.597 165 K HA 0.287 4.609 4.320 0.003 0.000 0.282 165 K C 0.238 176.545 176.600 -0.489 0.000 0.975 165 K CA -0.713 55.000 56.287 -0.956 0.000 0.867 165 K CB 0.878 33.055 32.500 -0.538 0.000 1.465 165 K HN -0.235 nan 8.250 nan 0.000 0.417 166 I N 1.072 121.423 120.570 -0.365 0.000 2.286 166 I HA -0.228 3.944 4.170 0.003 0.000 0.248 166 I C 0.670 176.776 176.117 -0.017 0.000 1.115 166 I CA 1.433 62.736 61.300 0.003 0.000 1.392 166 I CB 0.004 38.037 38.000 0.056 0.000 1.065 166 I HN 0.788 nan 8.210 nan 0.000 0.418 167 N N 1.278 119.932 118.700 -0.076 0.000 2.802 167 N HA 0.049 4.791 4.740 0.003 0.000 0.288 167 N C -0.439 175.032 175.510 -0.066 0.000 1.268 167 N CA 0.013 53.032 53.050 -0.051 0.000 1.035 167 N CB -0.046 38.409 38.487 -0.053 0.000 1.353 167 N HN 0.512 nan 8.380 nan 0.000 0.522 168 E N -0.680 119.485 120.200 -0.059 0.000 2.356 168 E HA 0.621 4.973 4.350 0.003 0.000 0.275 168 E C -1.436 175.136 176.600 -0.046 0.000 0.904 168 E CA -1.040 55.321 56.400 -0.066 0.000 0.757 168 E CB 1.842 31.496 29.700 -0.077 0.000 1.232 168 E HN 0.295 nan 8.360 nan 0.000 0.442 169 G N 4.247 113.001 108.800 -0.077 0.000 2.562 169 G HA2 0.310 4.272 3.960 0.003 0.000 0.298 169 G HA3 0.310 4.272 3.960 0.003 0.000 0.298 169 G C -0.757 174.089 174.900 -0.089 0.000 1.499 169 G CA -0.475 44.581 45.100 -0.074 0.000 1.036 169 G HN 0.438 nan 8.290 nan 0.000 0.543 170 I N 3.333 123.878 120.570 -0.041 0.000 2.308 170 I HA 0.139 4.311 4.170 0.003 0.000 0.293 170 I C 0.710 176.812 176.117 -0.026 0.000 1.078 170 I CA -0.623 60.657 61.300 -0.034 0.000 1.292 170 I CB 1.331 39.322 38.000 -0.016 0.000 1.423 170 I HN 0.210 nan 8.210 nan 0.000 0.493 171 L N 7.167 128.359 121.223 -0.052 0.000 2.584 171 L HA -0.073 4.269 4.340 0.003 0.000 0.272 171 L C 1.226 178.030 176.870 -0.110 0.000 1.195 171 L CA 0.596 55.379 54.840 -0.094 0.000 0.920 171 L CB 0.849 42.766 42.059 -0.237 0.000 1.173 171 L HN 0.764 nan 8.230 nan 0.000 0.489 172 Q N 5.297 125.043 119.800 -0.090 0.000 2.061 172 Q HA 0.076 4.418 4.340 0.003 0.000 0.195 172 Q C 0.055 175.998 176.000 -0.094 0.000 0.967 172 Q CA 1.175 56.939 55.803 -0.064 0.000 0.829 172 Q CB 0.321 29.042 28.738 -0.028 0.000 0.900 172 Q HN 0.707 nan 8.270 nan 0.000 0.450 173 R N -1.983 118.438 120.500 -0.131 0.000 2.634 173 R HA 0.313 4.654 4.340 0.003 0.000 0.263 173 R C -1.509 174.727 176.300 -0.107 0.000 1.060 173 R CA -0.655 55.383 56.100 -0.105 0.000 0.898 173 R CB -0.102 30.203 30.300 0.008 0.000 1.253 173 R HN -0.089 nan 8.270 nan 0.000 0.461 174 W N 1.990 123.306 121.300 0.027 0.000 2.202 174 W HA 0.376 5.037 4.660 0.003 0.000 0.332 174 W C 0.717 177.258 176.519 0.037 0.000 1.263 174 W CA 0.483 57.825 57.345 -0.004 0.000 1.223 174 W CB 1.580 31.041 29.460 0.001 0.000 1.128 174 W HN 0.780 nan 8.180 nan 0.000 0.573 175 T N -1.626 113.164 114.554 0.394 0.000 2.696 175 T HA 0.447 4.799 4.350 0.003 0.000 0.291 175 T C -0.310 174.460 174.700 0.116 0.000 1.095 175 T CA -1.172 61.037 62.100 0.181 0.000 1.026 175 T CB 1.496 70.441 68.868 0.129 0.000 1.390 175 T HN 0.451 nan 8.240 nan 0.000 0.513 176 K N 0.145 120.390 120.400 -0.258 0.000 3.071 176 K HA -0.110 4.212 4.320 0.003 0.000 0.265 176 K C 0.984 177.428 176.600 -0.260 0.000 1.060 176 K CA 1.045 57.093 56.287 -0.398 0.000 0.767 176 K CB -1.869 30.627 32.500 -0.006 0.000 1.241 176 K HN 1.724 nan 8.250 nan 0.000 0.486 177 G N -1.250 107.291 108.800 -0.431 0.000 2.175 177 G HA2 -0.325 3.636 3.960 0.003 0.000 0.244 177 G HA3 -0.325 3.636 3.960 0.003 0.000 0.244 177 G C 0.065 174.877 174.900 -0.146 0.000 0.982 177 G CA 0.048 45.074 45.100 -0.124 0.000 0.641 177 G HN 0.268 nan 8.290 nan 0.000 0.527 178 F N 1.231 121.054 119.950 -0.211 0.000 2.412 178 F HA 0.568 5.096 4.527 0.003 0.000 0.348 178 F C 0.455 175.987 175.800 -0.446 0.000 1.102 178 F CA 0.189 57.935 58.000 -0.424 0.000 1.196 178 F CB 1.425 40.052 39.000 -0.621 0.000 1.144 178 F HN -0.008 nan 8.300 nan 0.000 0.541 179 D N 4.911 125.021 120.400 -0.484 0.000 2.411 179 D HA 0.316 4.957 4.640 0.003 0.000 0.239 179 D C -1.106 174.950 176.300 -0.405 0.000 1.307 179 D CA -0.080 53.711 54.000 -0.349 0.000 0.930 179 D CB 0.386 41.089 40.800 -0.162 0.000 1.395 179 D HN 0.295 nan 8.370 nan 0.000 0.536 180 I N 3.800 124.051 120.570 -0.531 0.000 2.433 180 I HA 0.343 4.515 4.170 0.003 0.000 0.292 180 I C -1.449 174.738 176.117 0.118 0.000 1.001 180 I CA -2.328 58.840 61.300 -0.219 0.000 1.119 180 I CB 2.158 39.985 38.000 -0.287 0.000 1.289 180 I HN 0.064 nan 8.210 nan 0.000 0.438 181 P HA -0.150 nan 4.420 nan 0.000 0.205 181 P C 0.115 177.481 177.300 0.109 0.000 1.164 181 P CA 1.654 64.803 63.100 0.080 0.000 0.938 181 P CB 0.080 31.801 31.700 0.035 0.000 0.777 182 N N -1.637 117.122 118.700 0.098 0.000 2.558 182 N HA 0.120 4.862 4.740 0.003 0.000 0.281 182 N C 0.358 175.808 175.510 -0.100 0.000 1.219 182 N CA -0.199 52.854 53.050 0.004 0.000 0.942 182 N CB 0.126 38.651 38.487 0.064 0.000 1.241 182 N HN -0.071 nan 8.380 nan 0.000 0.511 183 V N -0.679 119.250 119.914 0.025 0.000 3.379 183 V HA 0.059 4.181 4.120 0.003 0.000 0.249 183 V C 0.796 176.788 176.094 -0.170 0.000 1.184 183 V CA 0.332 62.674 62.300 0.069 0.000 1.106 183 V CB 0.050 32.179 31.823 0.510 0.000 0.826 183 V HN 0.335 nan 8.190 nan 0.000 0.465 184 E N 1.103 121.192 120.200 -0.185 0.000 2.413 184 E HA 0.343 4.694 4.350 0.003 0.000 0.263 184 E C 1.217 177.737 176.600 -0.132 0.000 1.015 184 E CA 0.763 57.044 56.400 -0.199 0.000 0.916 184 E CB 0.454 30.076 29.700 -0.131 0.000 0.947 184 E HN 0.447 nan 8.360 nan 0.000 0.440 185 G N 2.554 111.341 108.800 -0.022 0.000 2.148 185 G HA2 -0.275 3.687 3.960 0.003 0.000 0.254 185 G HA3 -0.275 3.687 3.960 0.003 0.000 0.254 185 G C -0.189 174.881 174.900 0.283 0.000 0.981 185 G CA 0.185 45.347 45.100 0.105 0.000 0.670 185 G HN 0.735 nan 8.290 nan 0.000 0.528 186 H N -0.411 118.632 119.070 -0.045 0.000 2.622 186 H HA 0.383 4.940 4.556 0.003 0.000 0.363 186 H C -1.028 174.242 175.328 -0.097 0.000 1.151 186 H CA -0.987 55.029 56.048 -0.052 0.000 1.184 186 H CB 1.854 31.604 29.762 -0.020 0.000 1.643 186 H HN 0.124 nan 8.280 nan 0.000 0.531 187 D N 2.171 122.555 120.400 -0.027 0.000 2.358 187 D HA -0.019 4.622 4.640 0.003 0.000 0.258 187 D C 0.799 176.989 176.300 -0.183 0.000 1.223 187 D CA 0.181 54.117 54.000 -0.106 0.000 0.886 187 D CB 1.451 42.179 40.800 -0.119 0.000 1.120 187 D HN 0.214 nan 8.370 nan 0.000 0.482 188 V N 4.271 124.026 119.914 -0.265 0.000 2.548 188 V HA -0.171 3.951 4.120 0.003 0.000 0.249 188 V C 2.293 178.122 176.094 -0.442 0.000 1.055 188 V CA 0.865 62.891 62.300 -0.457 0.000 1.065 188 V CB 0.057 31.493 31.823 -0.645 0.000 0.681 188 V HN 0.525 nan 8.190 nan 0.000 0.462 189 V N 0.647 120.410 119.914 -0.252 0.000 2.261 189 V HA -0.154 3.968 4.120 0.003 0.000 0.246 189 V C 0.044 176.017 176.094 -0.202 0.000 1.047 189 V CA 2.532 64.743 62.300 -0.150 0.000 1.015 189 V CB -1.805 29.969 31.823 -0.081 0.000 0.642 189 V HN 0.526 nan 8.190 nan 0.000 0.446 190 P HA -0.084 nan 4.420 nan 0.000 0.220 190 P C 1.891 179.036 177.300 -0.257 0.000 1.148 190 P CA 1.183 64.169 63.100 -0.190 0.000 0.803 190 P CB -0.056 31.548 31.700 -0.161 0.000 0.782 191 L N -1.283 119.695 121.223 -0.407 0.000 2.042 191 L HA -0.162 4.180 4.340 0.003 0.000 0.210 191 L C 2.435 178.970 176.870 -0.559 0.000 1.076 191 L CA 1.383 55.860 54.840 -0.605 0.000 0.749 191 L CB -0.758 40.612 42.059 -1.147 0.000 0.893 191 L HN 0.034 nan 8.230 nan 0.000 0.432 192 L N -0.806 120.107 121.223 -0.517 0.000 2.162 192 L HA -0.149 4.193 4.340 0.003 0.000 0.205 192 L C 2.545 179.312 176.870 -0.172 0.000 1.086 192 L CA 0.794 55.467 54.840 -0.277 0.000 0.778 192 L CB 0.007 41.899 42.059 -0.277 0.000 0.928 192 L HN 0.305 nan 8.230 nan 0.000 0.446 193 Q N 1.157 120.856 119.800 -0.169 0.000 2.046 193 Q HA -0.214 4.127 4.340 0.003 0.000 0.200 193 Q C 1.662 177.608 176.000 -0.090 0.000 0.975 193 Q CA 2.291 58.026 55.803 -0.113 0.000 0.836 193 Q CB -0.307 28.371 28.738 -0.099 0.000 0.896 193 Q HN 0.709 nan 8.270 nan 0.000 0.428 194 N N -1.115 117.527 118.700 -0.098 0.000 2.521 194 N HA -0.106 4.636 4.740 0.003 0.000 0.188 194 N C 1.124 176.605 175.510 -0.048 0.000 1.146 194 N CA 0.499 53.508 53.050 -0.068 0.000 0.893 194 N CB 0.050 38.496 38.487 -0.068 0.000 0.975 194 N HN 0.100 nan 8.380 nan 0.000 0.451 195 E N 1.421 121.591 120.200 -0.049 0.000 2.140 195 E HA 0.163 4.514 4.350 0.003 0.000 0.191 195 E C 1.819 178.405 176.600 -0.022 0.000 0.973 195 E CA 0.325 56.717 56.400 -0.013 0.000 0.829 195 E CB 0.008 29.725 29.700 0.028 0.000 0.781 195 E HN 0.350 nan 8.360 nan 0.000 0.466 196 I N 0.573 121.117 120.570 -0.043 0.000 2.226 196 I HA -0.253 3.918 4.170 0.003 0.000 0.245 196 I C 2.242 178.338 176.117 -0.035 0.000 1.100 196 I CA 1.471 62.744 61.300 -0.045 0.000 1.374 196 I CB -0.311 37.653 38.000 -0.059 0.000 1.057 196 I HN 0.162 nan 8.210 nan 0.000 0.413 197 S N 0.448 116.127 115.700 -0.035 0.000 2.453 197 S HA -0.114 4.358 4.470 0.003 0.000 0.231 197 S C 1.901 176.488 174.600 -0.022 0.000 1.005 197 S CA 0.616 58.799 58.200 -0.029 0.000 0.949 197 S CB -0.246 62.935 63.200 -0.032 0.000 0.774 197 S HN 0.360 nan 8.310 nan 0.000 0.510 198 K N 0.947 121.335 120.400 -0.019 0.000 2.211 198 K HA 0.083 4.404 4.320 0.003 0.000 0.203 198 K C 1.979 178.572 176.600 -0.010 0.000 1.050 198 K CA 0.974 57.254 56.287 -0.012 0.000 0.945 198 K CB -0.050 32.447 32.500 -0.005 0.000 0.732 198 K HN 0.449 nan 8.250 nan 0.000 0.451 199 R N 0.556 121.048 120.500 -0.014 0.000 2.359 199 R HA 0.081 4.423 4.340 0.003 0.000 0.231 199 R C -0.341 175.950 176.300 -0.014 0.000 0.913 199 R CA 0.054 56.146 56.100 -0.014 0.000 1.075 199 R CB 0.187 30.476 30.300 -0.018 0.000 1.087 199 R HN 0.173 nan 8.270 nan 0.000 0.515 200 E N 1.127 121.318 120.200 -0.015 0.000 2.539 200 E HA -0.200 4.152 4.350 0.003 0.000 0.253 200 E C -0.761 175.830 176.600 -0.014 0.000 1.145 200 E CA 0.251 56.642 56.400 -0.014 0.000 0.738 200 E CB -1.270 28.424 29.700 -0.012 0.000 1.308 200 E HN 0.382 nan 8.360 nan 0.000 0.409 201 L N 0.447 121.660 121.223 -0.017 0.000 2.416 201 L HA 0.149 4.490 4.340 0.003 0.000 0.272 201 L C -1.484 175.378 176.870 -0.013 0.000 1.161 201 L CA -1.622 53.209 54.840 -0.015 0.000 0.845 201 L CB 0.141 42.188 42.059 -0.020 0.000 1.119 201 L HN -0.136 nan 8.230 nan 0.000 0.464 202 P HA 0.135 nan 4.420 nan 0.000 0.237 202 P C -0.705 176.592 177.300 -0.004 0.000 1.723 202 P CA 0.335 63.431 63.100 -0.007 0.000 0.882 202 P CB -0.317 31.380 31.700 -0.005 0.000 1.810 203 I N -0.223 120.341 120.570 -0.009 0.000 2.562 203 I HA 0.458 4.630 4.170 0.003 0.000 0.301 203 I C 0.395 176.504 176.117 -0.013 0.000 1.003 203 I CA -1.002 60.293 61.300 -0.008 0.000 1.127 203 I CB 2.063 40.052 38.000 -0.018 0.000 1.304 203 I HN 0.029 nan 8.210 nan 0.000 0.446 204 E N 4.853 125.051 120.200 -0.003 0.000 2.263 204 E HA 0.444 4.796 4.350 0.003 0.000 0.268 204 E C -1.210 175.393 176.600 0.005 0.000 0.884 204 E CA -0.652 55.744 56.400 -0.006 0.000 0.766 204 E CB 2.085 31.784 29.700 -0.001 0.000 1.196 204 E HN 0.493 nan 8.360 nan 0.000 0.416 205 I N 5.376 125.942 120.570 -0.007 0.000 2.483 205 I HA -0.019 4.153 4.170 0.003 0.000 0.291 205 I C 1.013 177.140 176.117 0.018 0.000 1.112 205 I CA 0.087 61.396 61.300 0.014 0.000 1.350 205 I CB 0.898 38.906 38.000 0.013 0.000 1.419 205 I HN 0.499 nan 8.210 nan 0.000 0.523 206 V N 6.790 126.723 119.914 0.032 0.000 3.174 206 V HA 0.338 4.460 4.120 0.003 0.000 0.254 206 V C 0.765 176.867 176.094 0.013 0.000 1.120 206 V CA 0.909 63.222 62.300 0.021 0.000 1.114 206 V CB 0.378 32.223 31.823 0.038 0.000 0.756 206 V HN 0.807 nan 8.190 nan 0.000 0.467 207 A N 0.264 123.103 122.820 0.032 0.000 2.540 207 A HA 0.615 4.937 4.320 0.003 0.000 0.297 207 A C -1.662 175.957 177.584 0.058 0.000 1.056 207 A CA -0.370 51.684 52.037 0.029 0.000 0.700 207 A CB 1.516 20.523 19.000 0.010 0.000 1.280 207 A HN 0.058 nan 8.150 nan 0.000 0.398 208 L N 3.945 125.188 121.223 0.033 0.000 2.272 208 L HA 0.801 5.143 4.340 0.003 0.000 0.289 208 L C -0.898 175.966 176.870 -0.011 0.000 1.032 208 L CA -0.492 54.349 54.840 0.001 0.000 0.810 208 L CB 0.577 42.613 42.059 -0.039 0.000 1.205 208 L HN 0.819 nan 8.230 nan 0.000 0.422 209 I N 3.357 123.908 120.570 -0.033 0.000 2.608 209 I HA 0.473 4.645 4.170 0.003 0.000 0.295 209 I C -0.551 175.523 176.117 -0.070 0.000 1.049 209 I CA -0.516 60.758 61.300 -0.045 0.000 1.063 209 I CB 1.837 39.813 38.000 -0.041 0.000 1.248 209 I HN 0.605 nan 8.210 nan 0.000 0.424 210 N N 4.349 122.994 118.700 -0.091 0.000 2.499 210 N HA 0.042 4.784 4.740 0.003 0.000 0.281 210 N C 0.397 175.831 175.510 -0.126 0.000 1.098 210 N CA -0.054 52.923 53.050 -0.122 0.000 0.979 210 N CB 1.170 39.576 38.487 -0.136 0.000 1.121 210 N HN 0.908 nan 8.380 nan 0.000 0.466 211 D N 2.231 122.545 120.400 -0.143 0.000 2.158 211 D HA -0.246 4.396 4.640 0.003 0.000 0.197 211 D C 1.551 177.787 176.300 -0.107 0.000 0.995 211 D CA 2.230 56.159 54.000 -0.118 0.000 0.846 211 D CB -0.846 39.874 40.800 -0.133 0.000 0.941 211 D HN 0.688 nan 8.370 nan 0.000 0.456 212 T N -1.758 112.718 114.554 -0.130 0.000 2.867 212 T HA -0.043 4.308 4.350 0.003 0.000 0.268 212 T C 2.205 176.836 174.700 -0.115 0.000 1.057 212 T CA 1.111 63.137 62.100 -0.123 0.000 1.136 212 T CB -0.665 68.108 68.868 -0.158 0.000 0.874 212 T HN 0.097 nan 8.240 nan 0.000 0.466 213 V N 1.789 121.621 119.914 -0.138 0.000 2.407 213 V HA 0.116 4.238 4.120 0.003 0.000 0.245 213 V C 3.111 179.130 176.094 -0.125 0.000 1.041 213 V CA 1.609 63.811 62.300 -0.163 0.000 1.040 213 V CB -1.362 30.346 31.823 -0.191 0.000 0.671 213 V HN 0.646 nan 8.190 nan 0.000 0.455 214 G N -0.348 108.393 108.800 -0.098 0.000 2.442 214 G HA2 -0.259 3.703 3.960 0.003 0.000 0.219 214 G HA3 -0.259 3.703 3.960 0.003 0.000 0.219 214 G C 1.690 176.562 174.900 -0.047 0.000 1.141 214 G CA 1.687 46.741 45.100 -0.076 0.000 0.763 214 G HN 0.463 nan 8.290 nan 0.000 0.554 215 T N 1.015 115.546 114.554 -0.038 0.000 2.737 215 T HA -0.118 4.234 4.350 0.003 0.000 0.265 215 T C 2.243 176.967 174.700 0.039 0.000 1.038 215 T CA 1.167 63.267 62.100 0.001 0.000 1.144 215 T CB -0.278 68.585 68.868 -0.010 0.000 0.866 215 T HN 0.162 nan 8.240 nan 0.000 0.434 216 L N 1.068 122.298 121.223 0.011 0.000 2.043 216 L HA -0.049 4.292 4.340 0.003 0.000 0.212 216 L C 2.005 178.964 176.870 0.148 0.000 1.075 216 L CA 1.715 56.588 54.840 0.055 0.000 0.752 216 L CB -0.572 41.444 42.059 -0.072 0.000 0.891 216 L HN 0.312 nan 8.230 nan 0.000 0.432 217 I N -1.035 119.587 120.570 0.086 0.000 2.494 217 I HA -0.092 4.079 4.170 0.003 0.000 0.250 217 I C 2.529 178.772 176.117 0.210 0.000 1.112 217 I CA 0.812 62.211 61.300 0.165 0.000 1.438 217 I CB -0.682 37.347 38.000 0.048 0.000 1.111 217 I HN 0.306 nan 8.210 nan 0.000 0.431 218 A N 0.593 123.480 122.820 0.111 0.000 1.940 218 A HA -0.173 4.148 4.320 0.003 0.000 0.219 218 A C 2.456 180.193 177.584 0.254 0.000 1.176 218 A CA 2.197 54.303 52.037 0.116 0.000 0.631 218 A CB -0.540 18.472 19.000 0.020 0.000 0.814 218 A HN 0.395 nan 8.150 nan 0.000 0.446 219 S N -2.243 113.596 115.700 0.232 0.000 2.406 219 S HA -0.048 4.423 4.470 0.003 0.000 0.224 219 S C 1.757 176.519 174.600 0.270 0.000 1.030 219 S CA 0.904 59.242 58.200 0.229 0.000 0.958 219 S CB -0.490 62.819 63.200 0.182 0.000 0.811 219 S HN 0.677 nan 8.310 nan 0.000 0.489 220 Y N 0.801 121.239 120.300 0.230 0.000 2.293 220 Y HA -0.153 4.398 4.550 0.002 0.000 0.291 220 Y C 2.112 178.154 175.900 0.237 0.000 1.137 220 Y CA 1.113 59.361 58.100 0.248 0.000 1.202 220 Y CB -0.308 38.354 38.460 0.338 0.000 0.990 220 Y HN 0.299 nan 8.280 nan 0.000 0.537 221 Y N 0.508 120.962 120.300 0.258 0.000 2.315 221 Y HA -0.208 4.344 4.550 0.002 0.000 0.288 221 Y C 2.197 178.036 175.900 -0.102 0.000 1.154 221 Y CA 1.907 60.063 58.100 0.093 0.000 1.229 221 Y CB -0.272 38.256 38.460 0.112 0.000 0.980 221 Y HN 0.226 nan 8.280 nan 0.000 0.540 222 T N -3.610 110.989 114.554 0.075 0.000 3.091 222 T HA 0.201 4.553 4.350 0.003 0.000 0.277 222 T C -0.420 174.311 174.700 0.051 0.000 0.996 222 T CA 0.056 62.175 62.100 0.032 0.000 0.897 222 T CB 0.222 69.148 68.868 0.097 0.000 1.109 222 T HN 0.162 nan 8.240 nan 0.000 0.534 223 D N 1.114 121.513 120.400 -0.001 0.000 2.351 223 D HA 0.306 4.947 4.640 0.003 0.000 0.235 223 D C -2.716 173.440 176.300 -0.241 0.000 1.331 223 D CA -1.664 52.307 54.000 -0.047 0.000 0.959 223 D CB 2.072 42.886 40.800 0.024 0.000 1.432 223 D HN -0.128 nan 8.370 nan 0.000 0.544 224 P HA 0.007 nan 4.420 nan 0.000 0.231 224 P C 0.525 177.555 177.300 -0.450 0.000 1.158 224 P CA 0.735 63.353 63.100 -0.804 0.000 0.763 224 P CB 0.352 31.781 31.700 -0.451 0.000 0.805 225 E N -1.499 118.598 120.200 -0.172 0.000 2.489 225 E HA 0.035 4.387 4.350 0.003 0.000 0.193 225 E C 0.047 176.659 176.600 0.019 0.000 1.057 225 E CA 0.145 56.499 56.400 -0.075 0.000 0.866 225 E CB -0.300 29.361 29.700 -0.066 0.000 0.916 225 E HN 0.139 nan 8.360 nan 0.000 0.500 226 T N 1.959 116.573 114.554 0.100 0.000 2.784 226 T HA 0.044 4.395 4.350 0.003 0.000 0.291 226 T C 0.998 175.854 174.700 0.261 0.000 0.942 226 T CA 0.166 62.403 62.100 0.228 0.000 1.161 226 T CB 0.611 69.664 68.868 0.308 0.000 0.885 226 T HN -0.060 nan 8.240 nan 0.000 0.534 227 K N 2.585 123.054 120.400 0.114 0.000 2.354 227 K HA 0.330 4.652 4.320 0.003 0.000 0.194 227 K C 0.388 177.097 176.600 0.182 0.000 1.045 227 K CA 0.349 56.616 56.287 -0.033 0.000 1.026 227 K CB 0.516 32.804 32.500 -0.353 0.000 0.866 227 K HN 0.578 nan 8.250 nan 0.000 0.530 228 M N -0.818 118.907 119.600 0.207 0.000 2.490 228 M HA 0.345 4.827 4.480 0.003 0.000 0.286 228 M C -1.620 174.772 176.300 0.154 0.000 1.185 228 M CA -0.570 54.860 55.300 0.216 0.000 0.912 228 M CB 2.485 35.201 32.600 0.193 0.000 1.744 228 M HN 0.042 nan 8.290 nan 0.000 0.494 229 G N 2.870 111.733 108.800 0.105 0.000 2.605 229 G HA2 0.617 4.579 3.960 0.003 0.000 0.304 229 G HA3 0.617 4.579 3.960 0.003 0.000 0.304 229 G C -1.161 173.731 174.900 -0.012 0.000 1.333 229 G CA -0.491 44.637 45.100 0.048 0.000 0.973 229 G HN 0.738 nan 8.290 nan 0.000 0.507 230 V N 0.667 120.557 119.914 -0.041 0.000 2.815 230 V HA 0.709 4.831 4.120 0.003 0.000 0.314 230 V C -0.472 175.493 176.094 -0.216 0.000 1.064 230 V CA -1.357 60.848 62.300 -0.158 0.000 0.952 230 V CB 2.141 33.822 31.823 -0.235 0.000 1.020 230 V HN 0.501 nan 8.190 nan 0.000 0.439 231 I N 2.993 123.387 120.570 -0.293 0.000 2.410 231 I HA 0.418 4.589 4.170 0.003 0.000 0.286 231 I C -1.113 174.841 176.117 -0.271 0.000 1.009 231 I CA -0.140 61.044 61.300 -0.193 0.000 1.111 231 I CB 1.358 39.292 38.000 -0.110 0.000 1.262 231 I HN 0.650 nan 8.210 nan 0.000 0.443 232 F N 5.176 125.165 119.950 0.066 0.000 2.441 232 F HA 0.521 5.050 4.527 0.003 0.000 0.337 232 F C 1.036 176.836 175.800 0.001 0.000 1.182 232 F CA -0.305 57.739 58.000 0.074 0.000 1.279 232 F CB 0.885 39.969 39.000 0.141 0.000 1.614 232 F HN 0.507 nan 8.300 nan 0.000 0.574 233 G N -0.112 108.759 108.800 0.119 0.000 3.211 233 G HA2 0.187 4.149 3.960 0.003 0.000 0.167 233 G HA3 0.187 4.149 3.960 0.003 0.000 0.167 233 G C 0.718 175.667 174.900 0.082 0.000 1.212 233 G CA -0.353 44.796 45.100 0.081 0.000 0.928 233 G HN 0.128 nan 8.290 nan 0.000 0.607 234 T N 0.108 114.712 114.554 0.082 0.000 3.051 234 T HA 0.261 4.612 4.350 0.003 0.000 0.269 234 T C 0.830 175.599 174.700 0.115 0.000 1.127 234 T CA 1.206 63.379 62.100 0.122 0.000 1.107 234 T CB -0.231 68.718 68.868 0.133 0.000 0.898 234 T HN 0.780 nan 8.240 nan 0.000 0.517 235 G N 0.397 109.239 108.800 0.070 0.000 2.672 235 G HA2 0.589 4.550 3.960 0.003 0.000 0.292 235 G HA3 0.589 4.550 3.960 0.003 0.000 0.292 235 G C -1.342 173.597 174.900 0.064 0.000 1.375 235 G CA -0.702 44.439 45.100 0.070 0.000 0.890 235 G HN 0.272 nan 8.290 nan 0.000 0.476 236 V N -1.356 118.617 119.914 0.098 0.000 2.680 236 V HA 0.901 5.022 4.120 0.003 0.000 0.309 236 V C -0.506 175.661 176.094 0.122 0.000 1.052 236 V CA -0.973 61.387 62.300 0.100 0.000 0.908 236 V CB 1.414 33.333 31.823 0.159 0.000 1.001 236 V HN 1.037 nan 8.190 nan 0.000 0.431 237 N N 1.061 119.775 118.700 0.023 0.000 3.322 237 N HA 0.639 5.380 4.740 0.003 0.000 0.233 237 N C -0.989 174.313 175.510 -0.348 0.000 1.399 237 N CA -0.163 52.763 53.050 -0.207 0.000 0.894 237 N CB 2.096 40.463 38.487 -0.200 0.000 1.440 237 N HN 1.306 nan 8.380 nan 0.000 0.503 238 G N 0.052 108.436 108.800 -0.692 0.000 2.731 238 G HA2 0.747 4.708 3.960 0.003 0.000 0.298 238 G HA3 0.747 4.708 3.960 0.003 0.000 0.298 238 G C -1.724 173.033 174.900 -0.238 0.000 1.424 238 G CA -0.296 44.587 45.100 -0.361 0.000 1.029 238 G HN 0.592 nan 8.290 nan 0.000 0.518 239 A N 0.990 123.771 122.820 -0.066 0.000 2.380 239 A HA 1.025 5.346 4.320 0.003 0.000 0.315 239 A C -0.862 176.831 177.584 0.182 0.000 1.101 239 A CA -0.884 51.153 52.037 -0.000 0.000 0.771 239 A CB 1.220 20.138 19.000 -0.135 0.000 1.287 239 A HN 1.903 nan 8.150 nan 0.000 0.436 240 F N -1.661 118.211 119.950 -0.131 0.000 2.713 240 F HA 0.663 5.192 4.527 0.003 0.000 0.311 240 F C -1.708 174.025 175.800 -0.112 0.000 1.141 240 F CA -1.284 56.697 58.000 -0.031 0.000 0.939 240 F CB 1.022 40.092 39.000 0.116 0.000 1.325 240 F HN 0.467 nan 8.300 nan 0.000 0.453 241 Y N 2.202 122.479 120.300 -0.039 0.000 2.393 241 Y HA 0.285 4.836 4.550 0.003 0.000 0.338 241 Y C 0.280 176.087 175.900 -0.155 0.000 1.029 241 Y CA 0.265 58.242 58.100 -0.204 0.000 1.239 241 Y CB 0.567 38.975 38.460 -0.086 0.000 1.170 241 Y HN 0.643 nan 8.280 nan 0.000 0.515 242 D N 1.477 121.732 120.400 -0.242 0.000 2.595 242 D HA 0.538 5.180 4.640 0.003 0.000 0.268 242 D C -1.209 175.088 176.300 -0.005 0.000 1.181 242 D CA -0.336 53.598 54.000 -0.111 0.000 1.085 242 D CB 1.688 42.314 40.800 -0.291 0.000 1.186 242 D HN 0.216 nan 8.370 nan 0.000 0.621 243 V N -0.582 119.334 119.914 0.003 0.000 2.680 243 V HA 0.371 4.493 4.120 0.003 0.000 0.309 243 V C 1.448 177.527 176.094 -0.026 0.000 1.052 243 V CA -0.844 61.461 62.300 0.009 0.000 0.908 243 V CB 1.176 33.025 31.823 0.043 0.000 1.001 243 V HN 0.395 nan 8.190 nan 0.000 0.431 244 V N 2.824 122.721 119.914 -0.029 0.000 2.324 244 V HA -0.242 3.880 4.120 0.003 0.000 0.250 244 V C 2.797 178.879 176.094 -0.020 0.000 1.060 244 V CA 2.920 65.198 62.300 -0.037 0.000 1.042 244 V CB -0.787 31.029 31.823 -0.012 0.000 0.650 244 V HN 1.198 nan 8.190 nan 0.000 0.450 245 S N 0.084 115.783 115.700 -0.002 0.000 2.419 245 S HA -0.270 4.202 4.470 0.003 0.000 0.233 245 S C 1.695 176.296 174.600 0.001 0.000 1.016 245 S CA 1.714 59.916 58.200 0.004 0.000 0.974 245 S CB -0.543 62.665 63.200 0.012 0.000 0.786 245 S HN 0.659 nan 8.310 nan 0.000 0.492 246 D N 1.472 121.871 120.400 -0.001 0.000 2.224 246 D HA 0.052 4.694 4.640 0.003 0.000 0.205 246 D C 0.384 176.680 176.300 -0.007 0.000 0.965 246 D CA 0.422 54.424 54.000 0.003 0.000 0.852 246 D CB -0.299 40.511 40.800 0.016 0.000 0.947 246 D HN 0.555 nan 8.370 nan 0.000 0.494 247 I N 1.645 122.198 120.570 -0.028 0.000 2.227 247 I HA 0.064 4.235 4.170 0.003 0.000 0.297 247 I C 1.516 177.618 176.117 -0.024 0.000 1.173 247 I CA -0.084 61.190 61.300 -0.043 0.000 1.356 247 I CB 0.490 38.435 38.000 -0.092 0.000 1.485 247 I HN 0.075 nan 8.210 nan 0.000 0.604 248 E N 6.140 126.333 120.200 -0.011 0.000 2.118 248 E HA -0.260 4.092 4.350 0.003 0.000 0.195 248 E C 1.902 178.502 176.600 -0.000 0.000 0.992 248 E CA 1.588 57.986 56.400 -0.003 0.000 0.804 248 E CB 0.196 29.896 29.700 0.000 0.000 0.741 248 E HN 0.715 nan 8.360 nan 0.000 0.458 249 K N 0.293 120.690 120.400 -0.004 0.000 2.362 249 K HA -0.092 4.229 4.320 0.003 0.000 0.200 249 K C 1.714 178.323 176.600 0.015 0.000 1.046 249 K CA 0.969 57.258 56.287 0.003 0.000 0.952 249 K CB -0.120 32.379 32.500 -0.001 0.000 0.753 249 K HN 0.250 nan 8.250 nan 0.000 0.466 250 L N 1.615 122.846 121.223 0.012 0.000 2.629 250 L HA 0.161 4.503 4.340 0.003 0.000 0.230 250 L C 0.226 177.119 176.870 0.038 0.000 1.151 250 L CA -0.339 54.525 54.840 0.040 0.000 0.924 250 L CB -0.151 41.929 42.059 0.035 0.000 1.137 250 L HN 0.206 nan 8.230 nan 0.000 0.457 251 E N 1.152 121.366 120.200 0.023 0.000 2.406 251 E HA 0.184 4.536 4.350 0.003 0.000 0.258 251 E C 1.121 177.734 176.600 0.023 0.000 1.043 251 E CA 0.835 57.247 56.400 0.020 0.000 0.929 251 E CB 0.231 29.939 29.700 0.013 0.000 0.969 251 E HN 0.321 nan 8.360 nan 0.000 0.462 252 G N 4.557 113.371 108.800 0.024 0.000 2.221 252 G HA2 -0.334 3.628 3.960 0.003 0.000 0.265 252 G HA3 -0.334 3.628 3.960 0.003 0.000 0.265 252 G C 0.345 175.259 174.900 0.023 0.000 1.041 252 G CA 0.663 45.776 45.100 0.020 0.000 0.807 252 G HN 0.602 nan 8.290 nan 0.000 0.502 253 K N -0.993 119.428 120.400 0.036 0.000 2.533 253 K HA 0.418 4.740 4.320 0.003 0.000 0.202 253 K C 0.517 177.146 176.600 0.048 0.000 1.096 253 K CA -0.158 56.153 56.287 0.039 0.000 1.056 253 K CB 0.837 33.370 32.500 0.055 0.000 0.890 253 K HN 0.384 nan 8.250 nan 0.000 0.552 254 L N 0.525 121.777 121.223 0.049 0.000 2.341 254 L HA 0.647 4.989 4.340 0.003 0.000 0.267 254 L C 0.019 176.905 176.870 0.028 0.000 1.009 254 L CA -1.271 53.602 54.840 0.055 0.000 0.819 254 L CB 1.637 43.750 42.059 0.090 0.000 1.323 254 L HN -0.056 nan 8.230 nan 0.000 0.425 255 A N 0.042 122.872 122.820 0.018 0.000 2.280 255 A HA 0.201 4.522 4.320 0.003 0.000 0.268 255 A C 0.366 177.961 177.584 0.017 0.000 1.111 255 A CA -0.262 51.780 52.037 0.008 0.000 0.814 255 A CB 0.147 19.143 19.000 -0.005 0.000 1.093 255 A HN 0.821 nan 8.150 nan 0.000 0.498 256 D N -0.215 120.193 120.400 0.012 0.000 2.363 256 D HA -0.048 4.594 4.640 0.003 0.000 0.220 256 D C 0.597 176.908 176.300 0.018 0.000 0.994 256 D CA 1.204 55.213 54.000 0.015 0.000 0.890 256 D CB -0.003 40.803 40.800 0.011 0.000 0.906 256 D HN 0.651 nan 8.370 nan 0.000 0.530 257 D N -0.240 120.170 120.400 0.017 0.000 2.340 257 D HA -0.039 4.602 4.640 0.003 0.000 0.220 257 D C 0.486 176.805 176.300 0.030 0.000 1.039 257 D CA -0.021 53.992 54.000 0.020 0.000 0.866 257 D CB -0.159 40.650 40.800 0.014 0.000 0.913 257 D HN 0.195 nan 8.370 nan 0.000 0.523 258 I N 1.920 122.512 120.570 0.037 0.000 2.668 258 I HA 0.240 4.411 4.170 0.003 0.000 0.276 258 I C -2.301 173.841 176.117 0.042 0.000 1.139 258 I CA -1.933 59.398 61.300 0.051 0.000 1.133 258 I CB 1.249 39.299 38.000 0.083 0.000 1.327 258 I HN -0.235 nan 8.210 nan 0.000 0.520 259 P HA 0.168 nan 4.420 nan 0.000 0.273 259 P C 0.565 177.881 177.300 0.027 0.000 1.250 259 P CA -0.197 62.920 63.100 0.028 0.000 0.793 259 P CB 1.153 32.870 31.700 0.027 0.000 1.011 260 S N 0.124 115.838 115.700 0.024 0.000 2.428 260 S HA -0.095 4.377 4.470 0.003 0.000 0.230 260 S C 1.397 176.011 174.600 0.023 0.000 1.014 260 S CA 1.035 59.247 58.200 0.021 0.000 0.957 260 S CB -0.732 62.479 63.200 0.019 0.000 0.784 260 S HN 0.662 nan 8.310 nan 0.000 0.499 261 N N 1.167 119.884 118.700 0.028 0.000 2.449 261 N HA 0.063 4.804 4.740 0.003 0.000 0.191 261 N C 0.165 175.701 175.510 0.044 0.000 1.161 261 N CA 0.070 53.142 53.050 0.036 0.000 0.863 261 N CB -0.242 38.267 38.487 0.037 0.000 0.980 261 N HN 0.089 nan 8.380 nan 0.000 0.458 262 S N 1.488 117.208 115.700 0.033 0.000 2.564 262 S HA 0.311 4.783 4.470 0.003 0.000 0.278 262 S C -2.478 172.130 174.600 0.014 0.000 1.333 262 S CA -1.113 57.104 58.200 0.028 0.000 1.048 262 S CB 0.530 63.744 63.200 0.023 0.000 0.900 262 S HN 0.106 nan 8.310 nan 0.000 0.505 263 P HA 0.398 nan 4.420 nan 0.000 0.274 263 P C -0.922 176.339 177.300 -0.066 0.000 1.237 263 P CA -0.446 62.625 63.100 -0.047 0.000 0.793 263 P CB 0.485 32.008 31.700 -0.295 0.000 0.977 264 M N 1.786 121.339 119.600 -0.077 0.000 2.234 264 M HA 0.543 5.025 4.480 0.003 0.000 0.267 264 M C -1.526 174.547 176.300 -0.378 0.000 1.022 264 M CA -0.634 54.540 55.300 -0.210 0.000 0.993 264 M CB 1.248 33.695 32.600 -0.255 0.000 1.836 264 M HN 0.330 nan 8.290 nan 0.000 0.479 265 A N 5.723 128.235 122.820 -0.515 0.000 2.491 265 A HA 0.568 4.890 4.320 0.003 0.000 0.261 265 A C -0.421 176.803 177.584 -0.599 0.000 1.101 265 A CA -0.121 51.472 52.037 -0.739 0.000 0.772 265 A CB -0.265 18.281 19.000 -0.756 0.000 1.043 265 A HN 0.749 nan 8.150 nan 0.000 0.501 266 I N 3.110 123.278 120.570 -0.669 0.000 2.336 266 I HA 0.139 4.311 4.170 0.003 0.000 0.292 266 I C 0.495 176.417 176.117 -0.326 0.000 0.991 266 I CA -0.152 60.833 61.300 -0.526 0.000 1.227 266 I CB 1.211 38.827 38.000 -0.640 0.000 1.366 266 I HN 0.825 nan 8.210 nan 0.000 0.466 267 N N 5.465 124.013 118.700 -0.254 0.000 2.521 267 N HA 0.077 4.819 4.740 0.003 0.000 0.236 267 N C 0.936 176.365 175.510 -0.136 0.000 1.067 267 N CA -0.494 52.444 53.050 -0.186 0.000 0.939 267 N CB 0.824 39.206 38.487 -0.176 0.000 1.201 267 N HN 0.613 nan 8.380 nan 0.000 0.511 268 C N 1.788 121.017 119.300 -0.118 0.000 2.413 268 C HA -0.068 4.394 4.460 0.003 0.000 0.276 268 C C 0.918 175.862 174.990 -0.076 0.000 1.248 268 C CA 0.301 59.281 59.018 -0.064 0.000 1.742 268 C CB -0.945 26.718 27.740 -0.129 0.000 2.017 268 C HN 0.755 nan 8.230 nan 0.000 0.481 269 E N -0.350 119.752 120.200 -0.164 0.000 2.297 269 E HA -0.216 4.136 4.350 0.003 0.000 0.228 269 E C -0.057 176.587 176.600 0.074 0.000 1.213 269 E CA 0.711 57.071 56.400 -0.067 0.000 0.712 269 E CB -1.590 28.094 29.700 -0.027 0.000 1.202 269 E HN 0.965 nan 8.360 nan 0.000 0.376 270 Y N -2.389 117.983 120.300 0.119 0.000 2.462 270 Y HA 0.489 5.041 4.550 0.003 0.000 0.293 270 Y C 1.720 177.775 175.900 0.259 0.000 1.195 270 Y CA -0.258 57.926 58.100 0.141 0.000 1.276 270 Y CB -0.678 37.879 38.460 0.163 0.000 1.082 270 Y HN 0.002 nan 8.280 nan 0.000 0.514 271 G N -0.005 109.130 108.800 0.557 0.000 2.559 271 G HA2 -0.139 3.822 3.960 0.003 0.000 0.216 271 G HA3 -0.139 3.822 3.960 0.003 0.000 0.216 271 G C 1.171 176.293 174.900 0.370 0.000 1.126 271 G CA 0.762 46.168 45.100 0.511 0.000 0.778 271 G HN 0.443 nan 8.290 nan 0.000 0.543 272 S N -0.174 115.691 115.700 0.274 0.000 2.556 272 S HA 0.232 4.703 4.470 0.003 0.000 0.216 272 S C 0.384 175.057 174.600 0.121 0.000 0.970 272 S CA -0.880 57.418 58.200 0.164 0.000 0.912 272 S CB -0.021 63.241 63.200 0.103 0.000 0.790 272 S HN 0.348 nan 8.310 nan 0.000 0.504 273 F N 4.022 123.954 119.950 -0.030 0.000 2.607 273 F HA 0.150 4.679 4.527 0.003 0.000 0.374 273 F C 0.787 176.499 175.800 -0.148 0.000 1.104 273 F CA -0.254 57.580 58.000 -0.277 0.000 1.296 273 F CB -0.072 38.433 39.000 -0.826 0.000 1.085 273 F HN 0.176 nan 8.300 nan 0.000 0.584 274 D N 3.690 123.492 120.400 -0.997 0.000 2.723 274 D HA -0.306 4.336 4.640 0.003 0.000 0.236 274 D C 0.563 176.661 176.300 -0.337 0.000 1.138 274 D CA 1.290 54.818 54.000 -0.787 0.000 0.676 274 D CB -1.667 38.510 40.800 -1.038 0.000 1.069 274 D HN 0.859 nan 8.370 nan 0.000 0.430 275 N N -0.481 118.056 118.700 -0.271 0.000 2.573 275 N HA -0.109 4.633 4.740 0.003 0.000 0.187 275 N C 0.952 176.064 175.510 -0.664 0.000 1.107 275 N CA 0.835 53.708 53.050 -0.295 0.000 0.918 275 N CB 0.142 38.537 38.487 -0.154 0.000 0.966 275 N HN 0.426 nan 8.380 nan 0.000 0.448 276 E N -0.408 119.502 120.200 -0.485 0.000 2.385 276 E HA 0.008 4.359 4.350 0.003 0.000 0.194 276 E C -0.616 175.742 176.600 -0.402 0.000 1.013 276 E CA 0.151 56.297 56.400 -0.423 0.000 0.866 276 E CB -0.213 29.364 29.700 -0.205 0.000 0.832 276 E HN 0.369 nan 8.360 nan 0.000 0.500 277 H N -0.476 118.514 119.070 -0.133 0.000 2.765 277 H HA -0.135 4.422 4.556 0.003 0.000 0.332 277 H C -0.004 175.246 175.328 -0.130 0.000 1.180 277 H CA 0.172 56.146 56.048 -0.123 0.000 1.142 277 H CB -1.812 27.900 29.762 -0.082 0.000 1.576 277 H HN 0.173 nan 8.280 nan 0.000 0.420 278 L N 0.079 121.242 121.223 -0.100 0.000 2.781 278 L HA 0.139 4.481 4.340 0.003 0.000 0.245 278 L C 1.603 178.359 176.870 -0.189 0.000 1.118 278 L CA 0.537 55.279 54.840 -0.163 0.000 0.918 278 L CB 0.722 42.624 42.059 -0.260 0.000 1.246 278 L HN 0.416 nan 8.230 nan 0.000 0.526 279 V N -4.850 114.975 119.914 -0.149 0.000 3.193 279 V HA 0.226 4.347 4.120 0.003 0.000 0.237 279 V C 0.895 176.993 176.094 0.008 0.000 1.447 279 V CA -0.395 61.859 62.300 -0.077 0.000 1.227 279 V CB 0.219 32.020 31.823 -0.037 0.000 1.040 279 V HN -0.006 nan 8.190 nan 0.000 0.458 280 L N 3.078 124.314 121.223 0.022 0.000 2.490 280 L HA 0.246 4.588 4.340 0.003 0.000 0.274 280 L C -1.985 174.911 176.870 0.043 0.000 1.201 280 L CA -0.935 53.957 54.840 0.086 0.000 0.869 280 L CB 0.212 42.341 42.059 0.116 0.000 1.123 280 L HN 0.183 nan 8.230 nan 0.000 0.484 281 P HA 0.139 nan 4.420 nan 0.000 0.226 281 P C -0.683 176.611 177.300 -0.009 0.000 1.783 281 P CA -0.179 62.929 63.100 0.012 0.000 0.980 281 P CB -0.079 31.635 31.700 0.023 0.000 1.967 282 R N 0.570 121.055 120.500 -0.024 0.000 2.491 282 R HA 0.336 4.677 4.340 0.003 0.000 0.283 282 R C 1.219 177.472 176.300 -0.077 0.000 1.072 282 R CA 0.090 56.161 56.100 -0.048 0.000 1.048 282 R CB 0.155 30.398 30.300 -0.095 0.000 0.983 282 R HN 0.280 nan 8.270 nan 0.000 0.450 283 T N -1.803 112.705 114.554 -0.078 0.000 2.922 283 T HA 0.196 4.547 4.350 0.003 0.000 0.281 283 T C 1.123 175.756 174.700 -0.113 0.000 1.005 283 T CA -1.020 61.012 62.100 -0.112 0.000 0.982 283 T CB 1.251 70.024 68.868 -0.157 0.000 1.158 283 T HN 0.657 nan 8.240 nan 0.000 0.566 284 K N -0.363 119.914 120.400 -0.206 0.000 2.209 284 K HA -0.149 4.172 4.320 0.003 0.000 0.204 284 K C 1.557 178.004 176.600 -0.256 0.000 1.048 284 K CA 1.483 57.603 56.287 -0.278 0.000 0.940 284 K CB -0.709 31.548 32.500 -0.405 0.000 0.729 284 K HN 0.641 nan 8.250 nan 0.000 0.451 285 Y N 2.310 122.603 120.300 -0.013 0.000 2.314 285 Y HA -0.076 4.476 4.550 0.003 0.000 0.293 285 Y C 2.014 177.936 175.900 0.036 0.000 1.129 285 Y CA 0.978 59.104 58.100 0.043 0.000 1.201 285 Y CB -0.239 38.311 38.460 0.149 0.000 0.999 285 Y HN 0.110 nan 8.280 nan 0.000 0.541 286 D N -0.170 120.324 120.400 0.156 0.000 2.084 286 D HA -0.148 4.493 4.640 0.003 0.000 0.196 286 D C 2.383 178.680 176.300 -0.005 0.000 0.985 286 D CA 1.484 55.529 54.000 0.074 0.000 0.826 286 D CB -0.425 40.398 40.800 0.038 0.000 0.978 286 D HN 0.151 nan 8.370 nan 0.000 0.456 287 V N 2.018 121.899 119.914 -0.055 0.000 2.324 287 V HA -0.302 3.819 4.120 0.003 0.000 0.250 287 V C 2.633 178.702 176.094 -0.042 0.000 1.060 287 V CA 2.001 64.248 62.300 -0.087 0.000 1.042 287 V CB -0.893 30.865 31.823 -0.109 0.000 0.650 287 V HN 0.181 nan 8.190 nan 0.000 0.450 288 A N -0.251 122.556 122.820 -0.021 0.000 1.883 288 A HA -0.192 4.129 4.320 0.003 0.000 0.217 288 A C 2.401 180.005 177.584 0.033 0.000 1.186 288 A CA 2.281 54.321 52.037 0.005 0.000 0.624 288 A CB -0.821 18.191 19.000 0.019 0.000 0.822 288 A HN 0.347 nan 8.150 nan 0.000 0.444 289 V N 0.566 120.509 119.914 0.049 0.000 2.332 289 V HA -0.269 3.853 4.120 0.003 0.000 0.248 289 V C 2.412 178.549 176.094 0.072 0.000 1.055 289 V CA 2.489 64.828 62.300 0.065 0.000 1.038 289 V CB -0.813 31.051 31.823 0.069 0.000 0.651 289 V HN 0.648 nan 8.190 nan 0.000 0.450 290 D N 0.065 120.475 120.400 0.017 0.000 2.084 290 D HA -0.170 4.472 4.640 0.003 0.000 0.196 290 D C 2.230 178.561 176.300 0.052 0.000 0.985 290 D CA 1.511 55.518 54.000 0.011 0.000 0.826 290 D CB -0.124 40.654 40.800 -0.037 0.000 0.978 290 D HN 0.540 nan 8.370 nan 0.000 0.456 291 E N -0.427 119.794 120.200 0.035 0.000 2.160 291 E HA -0.190 4.161 4.350 0.003 0.000 0.195 291 E C 2.004 178.647 176.600 0.071 0.000 0.991 291 E CA 0.870 57.295 56.400 0.043 0.000 0.810 291 E CB -0.031 29.682 29.700 0.020 0.000 0.742 291 E HN 0.505 nan 8.360 nan 0.000 0.466 292 Q N 0.417 120.273 119.800 0.093 0.000 2.392 292 Q HA 0.049 4.391 4.340 0.003 0.000 0.203 292 Q C 0.589 176.709 176.000 0.200 0.000 0.917 292 Q CA -0.017 55.859 55.803 0.122 0.000 0.939 292 Q CB 0.654 29.454 28.738 0.104 0.000 1.063 292 Q HN 0.057 nan 8.270 nan 0.000 0.516 293 S N 0.396 116.233 115.700 0.229 0.000 2.592 293 S HA 0.152 4.624 4.470 0.003 0.000 0.271 293 S C -1.876 172.845 174.600 0.202 0.000 1.326 293 S CA -1.228 57.159 58.200 0.311 0.000 1.024 293 S CB 0.894 64.301 63.200 0.345 0.000 0.921 293 S HN -0.180 nan 8.310 nan 0.000 0.527 294 P HA -0.183 nan 4.420 nan 0.000 0.219 294 P C 0.235 177.601 177.300 0.109 0.000 1.161 294 P CA 1.675 64.846 63.100 0.118 0.000 0.909 294 P CB -0.070 31.688 31.700 0.098 0.000 0.793 295 R N -1.974 118.599 120.500 0.121 0.000 2.415 295 R HA 0.501 4.842 4.340 0.003 0.000 0.292 295 R C -3.006 173.352 176.300 0.098 0.000 1.295 295 R CA -2.166 53.994 56.100 0.100 0.000 1.137 295 R CB 0.527 30.883 30.300 0.093 0.000 1.135 295 R HN 0.002 nan 8.270 nan 0.000 0.560 296 P HA 0.084 nan 4.420 nan 0.000 0.269 296 P C 0.761 178.110 177.300 0.081 0.000 1.209 296 P CA 1.007 64.156 63.100 0.081 0.000 0.776 296 P CB 0.992 32.735 31.700 0.071 0.000 0.876 297 G N -0.084 108.779 108.800 0.104 0.000 2.176 297 G HA2 -0.179 3.782 3.960 0.003 0.000 0.253 297 G HA3 -0.179 3.782 3.960 0.003 0.000 0.253 297 G C 0.068 175.019 174.900 0.085 0.000 0.979 297 G CA -0.260 44.912 45.100 0.120 0.000 0.641 297 G HN 0.525 nan 8.290 nan 0.000 0.530 298 Q N -0.304 119.546 119.800 0.083 0.000 2.248 298 Q HA 0.564 4.905 4.340 0.003 0.000 0.263 298 Q C 0.748 176.796 176.000 0.080 0.000 1.007 298 Q CA -0.267 55.580 55.803 0.074 0.000 0.877 298 Q CB 0.774 29.559 28.738 0.079 0.000 1.315 298 Q HN 0.598 nan 8.270 nan 0.000 0.454 299 Q N -0.318 119.539 119.800 0.094 0.000 2.416 299 Q HA -0.295 4.047 4.340 0.003 0.000 0.319 299 Q C 0.592 176.651 176.000 0.098 0.000 1.318 299 Q CA 0.510 56.384 55.803 0.118 0.000 0.915 299 Q CB -1.877 26.935 28.738 0.123 0.000 1.184 299 Q HN 0.755 nan 8.270 nan 0.000 0.444 300 A N 0.527 123.423 122.820 0.126 0.000 1.865 300 A HA -0.195 4.127 4.320 0.003 0.000 0.217 300 A C 1.483 179.172 177.584 0.175 0.000 1.191 300 A CA 1.738 53.857 52.037 0.136 0.000 0.623 300 A CB -0.474 18.636 19.000 0.183 0.000 0.826 300 A HN 0.584 nan 8.150 nan 0.000 0.444 301 F N 0.623 120.628 119.950 0.092 0.000 2.134 301 F HA -0.112 4.417 4.527 0.003 0.000 0.299 301 F C 2.233 178.137 175.800 0.174 0.000 1.097 301 F CA 2.027 60.127 58.000 0.167 0.000 1.264 301 F CB -0.393 38.766 39.000 0.264 0.000 1.001 301 F HN 0.456 nan 8.300 nan 0.000 0.479 302 E N 0.130 120.425 120.200 0.158 0.000 2.072 302 E HA -0.231 4.120 4.350 0.003 0.000 0.191 302 E C 2.116 178.759 176.600 0.071 0.000 0.985 302 E CA 1.170 57.629 56.400 0.098 0.000 0.801 302 E CB -0.136 29.696 29.700 0.219 0.000 0.750 302 E HN 0.356 nan 8.360 nan 0.000 0.452 303 K N -0.033 120.320 120.400 -0.078 0.000 2.360 303 K HA -0.113 4.208 4.320 0.003 0.000 0.201 303 K C 1.753 178.303 176.600 -0.083 0.000 1.046 303 K CA 1.463 57.522 56.287 -0.381 0.000 0.945 303 K CB -0.037 32.140 32.500 -0.538 0.000 0.750 303 K HN 0.381 nan 8.250 nan 0.000 0.464 304 M N -2.192 117.397 119.600 -0.019 0.000 2.496 304 M HA 0.188 4.670 4.480 0.003 0.000 0.330 304 M C 0.311 176.619 176.300 0.012 0.000 1.133 304 M CA 0.085 55.404 55.300 0.032 0.000 0.964 304 M CB 0.845 33.475 32.600 0.051 0.000 1.401 304 M HN -0.094 nan 8.290 nan 0.000 0.520 305 T N -4.412 110.135 114.554 -0.012 0.000 3.092 305 T HA 0.194 4.545 4.350 0.003 0.000 0.273 305 T C 0.458 175.225 174.700 0.112 0.000 0.898 305 T CA -0.025 62.077 62.100 0.003 0.000 0.868 305 T CB 0.238 68.980 68.868 -0.209 0.000 1.228 305 T HN 0.262 nan 8.240 nan 0.000 0.555 306 S N 0.529 116.331 115.700 0.170 0.000 2.586 306 S HA 0.563 5.034 4.470 0.003 0.000 0.274 306 S C 1.744 176.477 174.600 0.222 0.000 1.281 306 S CA 0.076 58.416 58.200 0.234 0.000 1.035 306 S CB 0.840 64.263 63.200 0.371 0.000 0.962 306 S HN 0.458 nan 8.310 nan 0.000 0.512 307 G N 2.408 111.303 108.800 0.159 0.000 2.448 307 G HA2 -0.193 3.769 3.960 0.003 0.000 0.219 307 G HA3 -0.193 3.769 3.960 0.003 0.000 0.219 307 G C 1.055 176.037 174.900 0.136 0.000 1.127 307 G CA 0.654 45.827 45.100 0.122 0.000 0.766 307 G HN 0.851 nan 8.290 nan 0.000 0.552 308 Y N 0.073 120.375 120.300 0.003 0.000 2.352 308 Y HA -0.049 4.503 4.550 0.003 0.000 0.292 308 Y C 1.827 177.601 175.900 -0.210 0.000 1.136 308 Y CA 1.233 59.236 58.100 -0.160 0.000 1.227 308 Y CB 0.130 38.373 38.460 -0.362 0.000 0.991 308 Y HN 0.316 nan 8.280 nan 0.000 0.545 309 Y N -2.136 118.297 120.300 0.222 0.000 2.442 309 Y HA 0.113 4.665 4.550 0.003 0.000 0.250 309 Y C 1.891 177.820 175.900 0.047 0.000 1.113 309 Y CA -0.165 58.027 58.100 0.153 0.000 1.273 309 Y CB 0.018 38.608 38.460 0.217 0.000 1.138 309 Y HN -0.037 nan 8.280 nan 0.000 0.522 310 L N -0.421 120.902 121.223 0.167 0.000 2.042 310 L HA -0.196 4.146 4.340 0.003 0.000 0.210 310 L C 2.476 179.375 176.870 0.049 0.000 1.076 310 L CA 1.748 56.650 54.840 0.102 0.000 0.749 310 L CB -0.745 41.369 42.059 0.091 0.000 0.893 310 L HN 0.412 nan 8.230 nan 0.000 0.432 311 G N -0.959 107.856 108.800 0.024 0.000 2.421 311 G HA2 -0.257 3.704 3.960 0.003 0.000 0.217 311 G HA3 -0.257 3.704 3.960 0.003 0.000 0.217 311 G C 1.425 176.256 174.900 -0.115 0.000 1.143 311 G CA 0.493 45.578 45.100 -0.026 0.000 0.784 311 G HN 0.278 nan 8.290 nan 0.000 0.541 312 E N 0.463 120.569 120.200 -0.157 0.000 2.110 312 E HA -0.027 4.325 4.350 0.003 0.000 0.193 312 E C 2.402 178.926 176.600 -0.127 0.000 0.988 312 E CA 0.570 56.813 56.400 -0.261 0.000 0.804 312 E CB -0.422 29.016 29.700 -0.436 0.000 0.745 312 E HN 0.413 nan 8.360 nan 0.000 0.458 313 L N -0.300 120.901 121.223 -0.037 0.000 1.989 313 L HA -0.199 4.142 4.340 0.003 0.000 0.211 313 L C 2.418 179.242 176.870 -0.077 0.000 1.071 313 L CA 1.221 56.056 54.840 -0.009 0.000 0.749 313 L CB -0.448 41.619 42.059 0.013 0.000 0.890 313 L HN 0.290 nan 8.230 nan 0.000 0.431 314 L N -0.070 121.095 121.223 -0.098 0.000 2.042 314 L HA -0.261 4.080 4.340 0.003 0.000 0.210 314 L C 2.709 179.512 176.870 -0.112 0.000 1.076 314 L CA 1.745 56.518 54.840 -0.111 0.000 0.749 314 L CB -0.574 41.448 42.059 -0.061 0.000 0.893 314 L HN 0.135 nan 8.230 nan 0.000 0.432 315 R N -0.807 119.612 120.500 -0.135 0.000 2.091 315 R HA -0.160 4.182 4.340 0.003 0.000 0.238 315 R C 2.244 178.483 176.300 -0.102 0.000 1.136 315 R CA 1.907 57.910 56.100 -0.162 0.000 0.959 315 R CB -0.295 29.874 30.300 -0.218 0.000 0.856 315 R HN 0.445 nan 8.270 nan 0.000 0.437 316 L N -0.015 121.172 121.223 -0.060 0.000 2.109 316 L HA -0.112 4.230 4.340 0.003 0.000 0.207 316 L C 2.398 179.311 176.870 0.072 0.000 1.086 316 L CA 0.763 55.618 54.840 0.024 0.000 0.760 316 L CB -0.355 41.756 42.059 0.087 0.000 0.910 316 L HN 0.095 nan 8.230 nan 0.000 0.437 317 V N 0.325 120.221 119.914 -0.031 0.000 2.343 317 V HA -0.280 3.842 4.120 0.003 0.000 0.247 317 V C 2.467 178.529 176.094 -0.053 0.000 1.051 317 V CA 1.509 63.721 62.300 -0.146 0.000 1.036 317 V CB -0.423 31.167 31.823 -0.387 0.000 0.654 317 V HN 0.346 nan 8.190 nan 0.000 0.451 318 L N -0.772 120.412 121.223 -0.066 0.000 2.046 318 L HA -0.174 4.167 4.340 0.003 0.000 0.208 318 L C 2.450 179.300 176.870 -0.033 0.000 1.077 318 L CA 1.512 56.318 54.840 -0.057 0.000 0.747 318 L CB -0.524 41.497 42.059 -0.063 0.000 0.896 318 L HN 0.307 nan 8.230 nan 0.000 0.432 319 L N -0.613 120.596 121.223 -0.023 0.000 2.046 319 L HA -0.209 4.133 4.340 0.003 0.000 0.208 319 L C 2.635 179.518 176.870 0.022 0.000 1.077 319 L CA 1.309 56.143 54.840 -0.010 0.000 0.747 319 L CB -0.504 41.546 42.059 -0.015 0.000 0.896 319 L HN 0.345 nan 8.230 nan 0.000 0.432 320 E N 0.416 120.657 120.200 0.069 0.000 2.152 320 E HA -0.169 4.182 4.350 0.003 0.000 0.192 320 E C 2.352 178.998 176.600 0.075 0.000 0.983 320 E CA 0.768 57.225 56.400 0.095 0.000 0.818 320 E CB 0.114 29.934 29.700 0.199 0.000 0.758 320 E HN 0.482 nan 8.360 nan 0.000 0.467 321 L N 1.145 122.405 121.223 0.063 0.000 2.201 321 L HA -0.142 4.200 4.340 0.003 0.000 0.212 321 L C 2.552 179.428 176.870 0.009 0.000 1.105 321 L CA 0.778 55.639 54.840 0.035 0.000 0.775 321 L CB -0.557 41.508 42.059 0.009 0.000 0.913 321 L HN 0.251 nan 8.230 nan 0.000 0.440 322 N N 1.012 119.712 118.700 -0.000 0.000 2.135 322 N HA -0.167 4.575 4.740 0.003 0.000 0.186 322 N C 0.689 176.198 175.510 -0.001 0.000 1.027 322 N CA 0.784 53.828 53.050 -0.009 0.000 0.849 322 N CB 0.141 38.617 38.487 -0.018 0.000 1.002 322 N HN 0.380 nan 8.380 nan 0.000 0.425 323 E N 0.673 120.876 120.200 0.006 0.000 2.705 323 E HA 0.006 4.358 4.350 0.003 0.000 0.272 323 E C 0.075 176.681 176.600 0.010 0.000 1.528 323 E CA 0.136 56.540 56.400 0.006 0.000 1.750 323 E CB 0.209 29.914 29.700 0.008 0.000 1.439 323 E HN 0.280 nan 8.360 nan 0.000 0.449 324 K N -0.607 119.798 120.400 0.009 0.000 2.598 324 K HA 0.086 4.408 4.320 0.003 0.000 0.185 324 K C 0.257 176.861 176.600 0.006 0.000 1.458 324 K CA 0.378 56.671 56.287 0.011 0.000 1.079 324 K CB 0.857 33.370 32.500 0.021 0.000 1.253 324 K HN 0.287 nan 8.250 nan 0.000 0.592 325 G N 2.139 110.940 108.800 0.001 0.000 2.372 325 G HA2 -0.239 3.723 3.960 0.003 0.000 0.297 325 G HA3 -0.239 3.723 3.960 0.003 0.000 0.297 325 G C -0.019 174.879 174.900 -0.004 0.000 1.005 325 G CA 0.646 45.744 45.100 -0.002 0.000 1.173 325 G HN 0.250 nan 8.290 nan 0.000 0.511 326 L N -0.583 120.636 121.223 -0.007 0.000 3.227 326 L HA 0.710 5.051 4.340 0.003 0.000 0.287 326 L C 0.336 177.193 176.870 -0.022 0.000 1.161 326 L CA 1.187 56.021 54.840 -0.009 0.000 1.048 326 L CB 0.430 42.488 42.059 -0.001 0.000 1.541 326 L HN 0.670 nan 8.230 nan 0.000 0.590 327 M N -0.570 119.013 119.600 -0.027 0.000 2.426 327 M HA 0.352 4.834 4.480 0.003 0.000 0.289 327 M C -1.087 175.184 176.300 -0.048 0.000 1.168 327 M CA -0.509 54.763 55.300 -0.046 0.000 0.933 327 M CB 1.402 33.969 32.600 -0.055 0.000 1.750 327 M HN -0.024 nan 8.290 nan 0.000 0.494 328 L N 1.799 122.985 121.223 -0.061 0.000 3.678 328 L HA -0.256 4.085 4.340 0.003 0.000 0.425 328 L C -0.544 176.308 176.870 -0.031 0.000 1.240 328 L CA 0.571 55.379 54.840 -0.054 0.000 0.876 328 L CB -1.770 40.253 42.059 -0.061 0.000 1.766 328 L HN 0.725 nan 8.230 nan 0.000 0.917 329 K N 1.291 121.675 120.400 -0.026 0.000 2.451 329 K HA 0.117 4.438 4.320 0.003 0.000 0.280 329 K C 0.713 177.307 176.600 -0.012 0.000 1.020 329 K CA 0.055 56.332 56.287 -0.017 0.000 1.008 329 K CB 0.229 32.720 32.500 -0.015 0.000 0.917 329 K HN 0.159 nan 8.250 nan 0.000 0.478 330 D N 2.223 122.619 120.400 -0.007 0.000 2.746 330 D HA -0.162 4.479 4.640 0.003 0.000 0.236 330 D C -0.474 175.826 176.300 0.000 0.000 1.129 330 D CA 1.138 55.136 54.000 -0.003 0.000 0.691 330 D CB -0.569 40.229 40.800 -0.003 0.000 1.077 330 D HN 0.475 nan 8.370 nan 0.000 0.432 331 Q N 0.005 119.806 119.800 0.001 0.000 2.399 331 Q HA 0.392 4.734 4.340 0.003 0.000 0.276 331 Q C -0.424 175.586 176.000 0.015 0.000 1.098 331 Q CA -0.661 55.148 55.803 0.010 0.000 0.827 331 Q CB 1.843 30.586 28.738 0.008 0.000 1.386 331 Q HN 0.021 nan 8.270 nan 0.000 0.443 332 D N 1.572 121.989 120.400 0.027 0.000 2.365 332 D HA 0.178 4.819 4.640 0.003 0.000 0.237 332 D C 0.038 176.361 176.300 0.038 0.000 1.190 332 D CA 0.011 54.029 54.000 0.029 0.000 0.867 332 D CB 0.275 41.096 40.800 0.034 0.000 1.050 332 D HN 0.354 nan 8.370 nan 0.000 0.491 333 L N 3.178 124.413 121.223 0.020 0.000 2.783 333 L HA 0.107 4.449 4.340 0.003 0.000 0.236 333 L C 1.976 178.850 176.870 0.006 0.000 1.225 333 L CA -0.241 54.604 54.840 0.008 0.000 1.026 333 L CB -0.157 41.893 42.059 -0.014 0.000 1.314 333 L HN 0.347 nan 8.230 nan 0.000 0.489 334 S N 0.934 116.648 115.700 0.023 0.000 2.383 334 S HA -0.188 4.283 4.470 0.003 0.000 0.229 334 S C 1.939 176.556 174.600 0.028 0.000 1.030 334 S CA 1.565 59.778 58.200 0.022 0.000 1.002 334 S CB 0.148 63.365 63.200 0.027 0.000 0.829 334 S HN 0.486 nan 8.310 nan 0.000 0.467 335 K N 0.300 120.734 120.400 0.056 0.000 2.116 335 K HA 0.173 4.494 4.320 0.003 0.000 0.203 335 K C 1.924 178.544 176.600 0.034 0.000 1.052 335 K CA 0.817 57.160 56.287 0.093 0.000 0.952 335 K CB -0.222 32.400 32.500 0.203 0.000 0.729 335 K HN 0.358 nan 8.250 nan 0.000 0.446 336 L N 1.087 122.269 121.223 -0.068 0.000 2.551 336 L HA -0.060 4.281 4.340 0.003 0.000 0.228 336 L C 1.824 178.611 176.870 -0.140 0.000 1.153 336 L CA 0.515 55.216 54.840 -0.231 0.000 0.851 336 L CB -0.067 41.817 42.059 -0.291 0.000 0.959 336 L HN 0.056 nan 8.230 nan 0.000 0.451 337 K N -0.188 120.173 120.400 -0.066 0.000 2.366 337 K HA 0.024 4.346 4.320 0.003 0.000 0.198 337 K C 0.435 177.016 176.600 -0.031 0.000 1.044 337 K CA 0.366 56.627 56.287 -0.043 0.000 0.973 337 K CB 0.070 32.560 32.500 -0.018 0.000 0.767 337 K HN 0.283 nan 8.250 nan 0.000 0.475 338 Q N 1.483 121.268 119.800 -0.025 0.000 2.293 338 Q HA 0.201 4.543 4.340 0.003 0.000 0.263 338 Q C -2.403 173.591 176.000 -0.011 0.000 1.002 338 Q CA -2.299 53.504 55.803 0.000 0.000 0.910 338 Q CB 0.204 28.953 28.738 0.019 0.000 1.185 338 Q HN -0.020 nan 8.270 nan 0.000 0.401 339 P HA -0.034 nan 4.420 nan 0.000 0.268 339 P C -0.775 176.608 177.300 0.138 0.000 1.204 339 P CA 0.081 63.202 63.100 0.036 0.000 0.768 339 P CB 0.164 31.972 31.700 0.180 0.000 0.842 340 Y N -0.336 119.917 120.300 -0.078 0.000 4.177 340 Y HA -0.222 4.329 4.550 0.003 0.000 0.227 340 Y C 1.394 177.224 175.900 -0.117 0.000 1.154 340 Y CA 0.150 58.166 58.100 -0.140 0.000 1.887 340 Y CB -2.442 35.916 38.460 -0.171 0.000 1.594 340 Y HN 0.424 nan 8.280 nan 0.000 0.668 341 I N -0.403 120.155 120.570 -0.021 0.000 2.406 341 I HA -0.140 4.032 4.170 0.003 0.000 0.249 341 I C 1.150 177.234 176.117 -0.055 0.000 1.122 341 I CA 0.980 62.278 61.300 -0.004 0.000 1.431 341 I CB 0.065 38.075 38.000 0.016 0.000 1.087 341 I HN 0.151 nan 8.210 nan 0.000 0.424 342 M N 2.759 122.248 119.600 -0.185 0.000 2.084 342 M HA 0.141 4.623 4.480 0.003 0.000 0.351 342 M C -0.475 175.790 176.300 -0.058 0.000 1.240 342 M CA -0.460 54.672 55.300 -0.279 0.000 1.083 342 M CB 0.620 32.976 32.600 -0.407 0.000 1.593 342 M HN 0.154 nan 8.290 nan 0.000 0.463 343 D N 1.929 122.410 120.400 0.135 0.000 2.529 343 D HA 0.209 4.851 4.640 0.003 0.000 0.273 343 D C 0.798 177.210 176.300 0.186 0.000 1.197 343 D CA -0.395 53.672 54.000 0.111 0.000 1.070 343 D CB 0.302 41.164 40.800 0.105 0.000 1.134 343 D HN 0.586 nan 8.370 nan 0.000 0.590 344 T N -2.415 112.221 114.554 0.137 0.000 3.051 344 T HA -0.142 4.210 4.350 0.003 0.000 0.269 344 T C 1.824 176.620 174.700 0.160 0.000 1.127 344 T CA 1.170 63.378 62.100 0.179 0.000 1.107 344 T CB -0.552 68.426 68.868 0.183 0.000 0.898 344 T HN 0.489 nan 8.240 nan 0.000 0.517 345 S N 0.876 116.635 115.700 0.098 0.000 2.399 345 S HA -0.170 4.302 4.470 0.003 0.000 0.231 345 S C 1.727 176.261 174.600 -0.110 0.000 1.022 345 S CA 0.601 58.772 58.200 -0.048 0.000 0.983 345 S CB -0.937 62.179 63.200 -0.140 0.000 0.803 345 S HN 0.568 nan 8.310 nan 0.000 0.480 346 Y N 2.756 123.051 120.300 -0.009 0.000 2.109 346 Y HA 0.073 4.624 4.550 0.003 0.000 0.285 346 Y C -0.231 175.669 175.900 -0.001 0.000 1.131 346 Y CA 1.270 59.362 58.100 -0.014 0.000 1.121 346 Y CB -1.902 36.560 38.460 0.003 0.000 0.987 346 Y HN 0.284 nan 8.280 nan 0.000 0.495 347 P HA -0.218 nan 4.420 nan 0.000 0.215 347 P C 1.369 178.640 177.300 -0.048 0.000 1.153 347 P CA 2.397 65.585 63.100 0.146 0.000 0.853 347 P CB -0.191 31.676 31.700 0.278 0.000 0.788 348 A N -0.193 122.511 122.820 -0.193 0.000 1.877 348 A HA -0.218 4.104 4.320 0.003 0.000 0.216 348 A C 2.269 179.675 177.584 -0.296 0.000 1.186 348 A CA 1.762 53.480 52.037 -0.533 0.000 0.620 348 A CB -1.107 17.653 19.000 -0.401 0.000 0.822 348 A HN 0.070 nan 8.150 nan 0.000 0.443 349 R N -0.675 119.722 120.500 -0.173 0.000 2.115 349 R HA 0.137 4.478 4.340 0.003 0.000 0.226 349 R C 1.946 178.211 176.300 -0.058 0.000 1.100 349 R CA 1.168 57.192 56.100 -0.126 0.000 0.980 349 R CB -0.351 29.857 30.300 -0.153 0.000 0.875 349 R HN 0.572 nan 8.270 nan 0.000 0.445 350 I N 0.446 121.010 120.570 -0.011 0.000 2.226 350 I HA -0.248 3.924 4.170 0.003 0.000 0.245 350 I C 2.273 178.399 176.117 0.016 0.000 1.100 350 I CA 1.343 62.677 61.300 0.057 0.000 1.374 350 I CB -0.170 37.908 38.000 0.131 0.000 1.057 350 I HN 0.239 nan 8.210 nan 0.000 0.413 351 E N 0.440 120.617 120.200 -0.038 0.000 2.274 351 E HA -0.244 4.108 4.350 0.003 0.000 0.194 351 E C 1.197 177.755 176.600 -0.069 0.000 0.996 351 E CA 0.834 57.204 56.400 -0.050 0.000 0.840 351 E CB 0.155 29.801 29.700 -0.091 0.000 0.772 351 E HN 0.273 nan 8.360 nan 0.000 0.491 352 D N 0.522 120.866 120.400 -0.094 0.000 2.339 352 D HA -0.053 4.588 4.640 0.003 0.000 0.217 352 D C -0.379 175.880 176.300 -0.069 0.000 1.050 352 D CA 0.096 54.039 54.000 -0.094 0.000 0.856 352 D CB -0.053 40.675 40.800 -0.119 0.000 0.922 352 D HN 0.028 nan 8.370 nan 0.000 0.518 353 D N 0.596 120.979 120.400 -0.028 0.000 2.412 353 D HA -0.019 4.623 4.640 0.003 0.000 0.257 353 D C -1.490 174.772 176.300 -0.062 0.000 1.217 353 D CA -1.159 52.846 54.000 0.009 0.000 0.897 353 D CB 1.486 42.338 40.800 0.087 0.000 1.132 353 D HN 0.131 nan 8.370 nan 0.000 0.493 354 P HA 0.061 nan 4.420 nan 0.000 0.245 354 P C -0.015 177.065 177.300 -0.367 0.000 1.206 354 P CA 0.003 62.895 63.100 -0.347 0.000 0.781 354 P CB 0.101 31.478 31.700 -0.538 0.000 0.994 355 F N 0.559 120.506 119.950 -0.005 0.000 2.385 355 F HA 0.242 4.771 4.527 0.003 0.000 0.336 355 F C 2.173 177.972 175.800 -0.001 0.000 1.100 355 F CA -0.619 57.380 58.000 -0.002 0.000 1.116 355 F CB 1.136 40.136 39.000 -0.000 0.000 1.166 355 F HN -0.172 nan 8.300 nan 0.000 0.511 356 E N 1.560 121.878 120.200 0.196 0.000 2.038 356 E HA -0.248 4.104 4.350 0.003 0.000 0.195 356 E C 1.100 177.756 176.600 0.094 0.000 1.000 356 E CA 1.658 58.122 56.400 0.106 0.000 0.803 356 E CB 0.038 29.787 29.700 0.083 0.000 0.750 356 E HN 0.556 nan 8.360 nan 0.000 0.448 357 N N 0.394 119.155 118.700 0.101 0.000 2.370 357 N HA 0.058 4.800 4.740 0.003 0.000 0.198 357 N C -0.243 175.305 175.510 0.063 0.000 1.156 357 N CA 0.266 53.349 53.050 0.054 0.000 0.839 357 N CB 0.228 38.725 38.487 0.017 0.000 0.989 357 N HN 0.217 nan 8.380 nan 0.000 0.468 358 L N 0.536 121.836 121.223 0.128 0.000 3.713 358 L HA -0.265 4.076 4.340 0.003 0.000 0.499 358 L C 0.839 177.774 176.870 0.108 0.000 1.281 358 L CA 0.230 55.155 54.840 0.140 0.000 0.796 358 L CB -1.448 40.664 42.059 0.088 0.000 1.535 358 L HN 0.251 nan 8.230 nan 0.000 0.851 359 E N -0.557 119.682 120.200 0.065 0.000 2.285 359 E HA -0.152 4.200 4.350 0.003 0.000 0.194 359 E C 1.326 177.907 176.600 -0.032 0.000 0.997 359 E CA 0.995 57.329 56.400 -0.110 0.000 0.845 359 E CB 0.124 29.552 29.700 -0.453 0.000 0.782 359 E HN 0.585 nan 8.360 nan 0.000 0.491 360 D N 0.375 120.856 120.400 0.134 0.000 2.097 360 D HA -0.102 4.539 4.640 0.003 0.000 0.197 360 D C 1.926 178.297 176.300 0.119 0.000 0.984 360 D CA 1.296 55.382 54.000 0.143 0.000 0.826 360 D CB -0.355 40.573 40.800 0.214 0.000 0.973 360 D HN 0.052 nan 8.370 nan 0.000 0.460 361 T N 0.729 115.378 114.554 0.158 0.000 2.684 361 T HA -0.182 4.170 4.350 0.003 0.000 0.267 361 T C 1.494 176.376 174.700 0.303 0.000 1.036 361 T CA 1.451 63.695 62.100 0.240 0.000 1.148 361 T CB -0.331 68.675 68.868 0.231 0.000 0.863 361 T HN 0.081 nan 8.240 nan 0.000 0.436 362 D N 1.201 121.707 120.400 0.176 0.000 2.106 362 D HA -0.131 4.510 4.640 0.003 0.000 0.191 362 D C 1.797 178.188 176.300 0.152 0.000 0.997 362 D CA 1.221 55.307 54.000 0.143 0.000 0.834 362 D CB -0.456 40.373 40.800 0.047 0.000 0.956 362 D HN 0.215 nan 8.370 nan 0.000 0.448 363 D N -0.447 120.002 120.400 0.082 0.000 2.182 363 D HA -0.122 4.519 4.640 0.003 0.000 0.201 363 D C 2.165 178.491 176.300 0.043 0.000 0.986 363 D CA 0.563 54.588 54.000 0.041 0.000 0.847 363 D CB -0.197 40.603 40.800 0.000 0.000 0.942 363 D HN 0.390 nan 8.370 nan 0.000 0.467 364 I N -0.599 120.013 120.570 0.071 0.000 2.233 364 I HA -0.214 3.958 4.170 0.003 0.000 0.243 364 I C 1.776 177.874 176.117 -0.032 0.000 1.093 364 I CA 0.759 62.047 61.300 -0.019 0.000 1.380 364 I CB -0.213 37.772 38.000 -0.025 0.000 1.067 364 I HN -0.079 nan 8.210 nan 0.000 0.413 365 F N 0.919 120.962 119.950 0.155 0.000 2.325 365 F HA -0.140 4.388 4.527 0.003 0.000 0.299 365 F C 2.643 178.527 175.800 0.140 0.000 1.090 365 F CA 1.131 59.286 58.000 0.258 0.000 1.392 365 F CB -0.313 38.817 39.000 0.217 0.000 1.053 365 F HN 0.080 nan 8.300 nan 0.000 0.521 366 Q N 0.061 119.991 119.800 0.216 0.000 2.033 366 Q HA -0.120 4.222 4.340 0.003 0.000 0.196 366 Q C 2.177 178.198 176.000 0.035 0.000 0.970 366 Q CA 0.995 56.866 55.803 0.114 0.000 0.828 366 Q CB -0.180 28.604 28.738 0.076 0.000 0.895 366 Q HN 0.344 nan 8.270 nan 0.000 0.440 367 K N 0.427 120.819 120.400 -0.014 0.000 2.057 367 K HA -0.132 4.189 4.320 0.003 0.000 0.206 367 K C 1.497 178.019 176.600 -0.131 0.000 1.050 367 K CA 1.349 57.598 56.287 -0.062 0.000 0.935 367 K CB 0.113 32.571 32.500 -0.071 0.000 0.715 367 K HN 0.138 nan 8.250 nan 0.000 0.439 368 D N -0.490 119.753 120.400 -0.261 0.000 2.197 368 D HA -0.014 4.627 4.640 0.003 0.000 0.212 368 D C 1.406 177.387 176.300 -0.532 0.000 0.963 368 D CA 1.104 54.793 54.000 -0.518 0.000 0.864 368 D CB 0.081 40.354 40.800 -0.879 0.000 1.009 368 D HN 0.141 nan 8.370 nan 0.000 0.479 369 F N -0.616 119.333 119.950 -0.001 0.000 2.704 369 F HA 0.306 4.835 4.527 0.003 0.000 0.304 369 F C 1.422 177.247 175.800 0.043 0.000 1.094 369 F CA -0.065 57.939 58.000 0.006 0.000 1.275 369 F CB 0.646 39.647 39.000 0.001 0.000 1.073 369 F HN -0.071 nan 8.300 nan 0.000 0.586 370 G N 2.302 111.203 108.800 0.168 0.000 2.314 370 G HA2 -0.172 3.789 3.960 0.003 0.000 0.292 370 G HA3 -0.172 3.789 3.960 0.003 0.000 0.292 370 G C -0.521 174.468 174.900 0.147 0.000 1.059 370 G CA 0.419 45.593 45.100 0.124 0.000 0.982 370 G HN 0.422 nan 8.290 nan 0.000 0.505 371 V N -0.913 119.125 119.914 0.208 0.000 2.638 371 V HA 0.743 4.865 4.120 0.003 0.000 0.306 371 V C 0.087 176.262 176.094 0.136 0.000 1.052 371 V CA -1.292 61.109 62.300 0.168 0.000 0.885 371 V CB 1.547 33.490 31.823 0.200 0.000 0.999 371 V HN 0.308 nan 8.190 nan 0.000 0.424 372 K N 3.909 124.346 120.400 0.062 0.000 2.174 372 K HA 0.617 4.938 4.320 0.003 0.000 0.275 372 K C -0.199 176.388 176.600 -0.023 0.000 1.015 372 K CA -0.230 56.075 56.287 0.029 0.000 0.933 372 K CB 1.570 34.080 32.500 0.016 0.000 1.025 372 K HN 0.929 nan 8.250 nan 0.000 0.463 373 T N -1.411 113.115 114.554 -0.047 0.000 2.887 373 T HA 0.321 4.672 4.350 0.003 0.000 0.288 373 T C 0.315 174.974 174.700 -0.068 0.000 1.021 373 T CA -0.993 61.045 62.100 -0.104 0.000 1.000 373 T CB 1.536 70.278 68.868 -0.209 0.000 1.034 373 T HN 0.605 nan 8.240 nan 0.000 0.467 374 T N 0.430 114.942 114.554 -0.070 0.000 2.788 374 T HA 0.340 4.691 4.350 0.003 0.000 0.280 374 T C 1.269 175.938 174.700 -0.051 0.000 0.984 374 T CA -0.799 61.271 62.100 -0.049 0.000 0.972 374 T CB 0.570 69.412 68.868 -0.043 0.000 1.039 374 T HN 0.466 nan 8.240 nan 0.000 0.530 375 L N 1.298 122.500 121.223 -0.035 0.000 2.017 375 L HA 0.191 4.532 4.340 0.003 0.000 0.208 375 L C -0.898 175.951 176.870 -0.034 0.000 1.073 375 L CA 1.597 56.421 54.840 -0.027 0.000 0.745 375 L CB -1.592 40.458 42.059 -0.015 0.000 0.894 375 L HN 0.537 nan 8.230 nan 0.000 0.432 376 P HA -0.120 nan 4.420 nan 0.000 0.221 376 P C 1.227 178.492 177.300 -0.058 0.000 1.150 376 P CA 1.253 64.328 63.100 -0.041 0.000 0.800 376 P CB 0.011 31.689 31.700 -0.036 0.000 0.787 377 E N -0.366 119.789 120.200 -0.074 0.000 2.106 377 E HA -0.116 4.235 4.350 0.003 0.000 0.192 377 E C 2.057 178.579 176.600 -0.129 0.000 0.984 377 E CA 0.798 57.133 56.400 -0.108 0.000 0.806 377 E CB -0.195 29.425 29.700 -0.134 0.000 0.750 377 E HN 0.271 nan 8.360 nan 0.000 0.458 378 R N 0.600 121.034 120.500 -0.109 0.000 2.153 378 R HA -0.004 4.337 4.340 0.003 0.000 0.218 378 R C 2.134 178.411 176.300 -0.039 0.000 1.072 378 R CA 0.512 56.562 56.100 -0.083 0.000 0.990 378 R CB 0.049 30.323 30.300 -0.043 0.000 0.889 378 R HN -0.041 nan 8.270 nan 0.000 0.452 379 K N 0.876 121.254 120.400 -0.037 0.000 2.097 379 K HA -0.145 4.177 4.320 0.003 0.000 0.206 379 K C 2.014 178.592 176.600 -0.036 0.000 1.049 379 K CA 0.926 57.197 56.287 -0.027 0.000 0.933 379 K CB -0.334 32.149 32.500 -0.028 0.000 0.717 379 K HN 0.123 nan 8.250 nan 0.000 0.442 380 L N 1.352 122.543 121.223 -0.054 0.000 2.044 380 L HA 0.002 4.344 4.340 0.003 0.000 0.205 380 L C 2.079 178.915 176.870 -0.057 0.000 1.075 380 L CA 1.263 56.067 54.840 -0.060 0.000 0.747 380 L CB -0.554 41.463 42.059 -0.070 0.000 0.903 380 L HN 0.032 nan 8.230 nan 0.000 0.435 381 I N -0.237 120.295 120.570 -0.064 0.000 2.208 381 I HA -0.332 3.839 4.170 0.003 0.000 0.245 381 I C 2.694 178.813 176.117 0.004 0.000 1.097 381 I CA 1.646 62.923 61.300 -0.038 0.000 1.363 381 I CB -0.345 37.626 38.000 -0.050 0.000 1.051 381 I HN 0.328 nan 8.210 nan 0.000 0.413 382 R N 1.421 121.926 120.500 0.009 0.000 2.075 382 R HA -0.190 4.151 4.340 0.003 0.000 0.232 382 R C 2.329 178.633 176.300 0.007 0.000 1.126 382 R CA 1.550 57.665 56.100 0.025 0.000 0.963 382 R CB -0.374 29.942 30.300 0.025 0.000 0.858 382 R HN 0.066 nan 8.270 nan 0.000 0.435 383 R N 0.064 120.558 120.500 -0.011 0.000 2.148 383 R HA -0.029 4.312 4.340 0.003 0.000 0.227 383 R C 1.881 178.159 176.300 -0.036 0.000 1.103 383 R CA 1.160 57.251 56.100 -0.015 0.000 0.983 383 R CB -0.654 29.632 30.300 -0.022 0.000 0.874 383 R HN 0.388 nan 8.270 nan 0.000 0.451 384 L N -0.387 120.799 121.223 -0.062 0.000 2.044 384 L HA -0.094 4.247 4.340 0.003 0.000 0.205 384 L C 1.783 178.568 176.870 -0.140 0.000 1.075 384 L CA 1.649 56.407 54.840 -0.137 0.000 0.747 384 L CB -0.823 41.147 42.059 -0.149 0.000 0.903 384 L HN 0.261 nan 8.230 nan 0.000 0.435 385 C N -0.094 119.179 119.300 -0.045 0.000 2.419 385 C HA -0.117 4.345 4.460 0.003 0.000 0.281 385 C C 2.528 177.559 174.990 0.069 0.000 1.336 385 C CA 0.794 59.828 59.018 0.028 0.000 1.770 385 C CB -1.014 26.776 27.740 0.083 0.000 1.929 385 C HN 0.584 nan 8.230 nan 0.000 0.509 386 E N 0.707 120.930 120.200 0.038 0.000 2.072 386 E HA -0.127 4.225 4.350 0.003 0.000 0.191 386 E C 2.082 178.696 176.600 0.022 0.000 0.985 386 E CA 0.961 57.396 56.400 0.057 0.000 0.801 386 E CB -0.161 29.561 29.700 0.038 0.000 0.750 386 E HN 0.620 nan 8.360 nan 0.000 0.452 387 L N 0.692 121.894 121.223 -0.034 0.000 2.027 387 L HA -0.170 4.171 4.340 0.003 0.000 0.206 387 L C 2.631 179.449 176.870 -0.086 0.000 1.074 387 L CA 0.894 55.709 54.840 -0.042 0.000 0.745 387 L CB -0.579 41.447 42.059 -0.055 0.000 0.898 387 L HN 0.253 nan 8.230 nan 0.000 0.433 388 I N -2.298 118.131 120.570 -0.234 0.000 2.546 388 I HA 0.018 4.189 4.170 0.003 0.000 0.255 388 I C 2.201 178.284 176.117 -0.057 0.000 1.163 388 I CA 1.564 62.739 61.300 -0.207 0.000 1.457 388 I CB -1.177 36.625 38.000 -0.330 0.000 1.092 388 I HN 0.010 nan 8.210 nan 0.000 0.434 389 G N 0.390 109.173 108.800 -0.029 0.000 2.396 389 G HA2 -0.119 3.843 3.960 0.003 0.000 0.214 389 G HA3 -0.119 3.843 3.960 0.003 0.000 0.214 389 G C 1.519 176.380 174.900 -0.065 0.000 1.166 389 G CA 1.050 46.111 45.100 -0.064 0.000 0.793 389 G HN 0.417 nan 8.290 nan 0.000 0.533 390 T N 0.118 114.654 114.554 -0.030 0.000 2.857 390 T HA -0.029 4.322 4.350 0.003 0.000 0.266 390 T C 2.293 176.958 174.700 -0.058 0.000 1.048 390 T CA 0.962 63.023 62.100 -0.065 0.000 1.139 390 T CB -0.027 68.831 68.868 -0.017 0.000 0.874 390 T HN 0.240 nan 8.240 nan 0.000 0.455 391 R N 0.895 121.400 120.500 0.008 0.000 2.092 391 R HA 0.017 4.359 4.340 0.003 0.000 0.231 391 R C 2.600 178.924 176.300 0.040 0.000 1.119 391 R CA 1.219 57.351 56.100 0.054 0.000 0.970 391 R CB -0.391 29.995 30.300 0.143 0.000 0.864 391 R HN 0.363 nan 8.270 nan 0.000 0.440 392 A N 0.789 123.629 122.820 0.033 0.000 1.908 392 A HA -0.142 4.180 4.320 0.003 0.000 0.218 392 A C 2.313 179.931 177.584 0.057 0.000 1.181 392 A CA 1.784 53.867 52.037 0.077 0.000 0.627 392 A CB -0.685 18.395 19.000 0.134 0.000 0.818 392 A HN 0.532 nan 8.150 nan 0.000 0.445 393 A N -0.160 122.546 122.820 -0.189 0.000 1.855 393 A HA -0.125 4.196 4.320 0.003 0.000 0.215 393 A C 2.221 179.700 177.584 -0.175 0.000 1.191 393 A CA 1.453 53.182 52.037 -0.512 0.000 0.613 393 A CB -0.492 17.914 19.000 -0.990 0.000 0.829 393 A HN 0.533 nan 8.150 nan 0.000 0.442 394 R N -0.540 119.896 120.500 -0.108 0.000 2.105 394 R HA -0.033 4.308 4.340 0.003 0.000 0.239 394 R C 1.983 178.320 176.300 0.062 0.000 1.135 394 R CA 1.396 57.482 56.100 -0.023 0.000 0.967 394 R CB -0.454 29.840 30.300 -0.011 0.000 0.861 394 R HN 0.484 nan 8.270 nan 0.000 0.442 395 L N -0.284 121.004 121.223 0.107 0.000 2.131 395 L HA -0.018 4.323 4.340 0.003 0.000 0.206 395 L C 2.529 179.611 176.870 0.354 0.000 1.087 395 L CA 0.730 55.706 54.840 0.226 0.000 0.767 395 L CB -0.382 41.796 42.059 0.198 0.000 0.917 395 L HN 0.238 nan 8.230 nan 0.000 0.441 396 A N 0.013 122.994 122.820 0.269 0.000 1.969 396 A HA -0.129 4.193 4.320 0.003 0.000 0.218 396 A C 2.075 179.926 177.584 0.445 0.000 1.169 396 A CA 1.542 53.829 52.037 0.417 0.000 0.635 396 A CB -0.656 18.695 19.000 0.585 0.000 0.810 396 A HN 0.332 nan 8.150 nan 0.000 0.445 397 V N -3.941 116.159 119.914 0.310 0.000 3.510 397 V HA -0.091 4.030 4.120 0.003 0.000 0.270 397 V C 1.888 177.989 176.094 0.013 0.000 1.201 397 V CA 1.018 63.441 62.300 0.206 0.000 1.166 397 V CB -1.780 30.131 31.823 0.147 0.000 0.825 397 V HN 0.498 nan 8.190 nan 0.000 0.484 398 C N 1.742 121.037 119.300 -0.009 0.000 2.432 398 C HA 0.122 4.583 4.460 0.003 0.000 0.282 398 C C 2.841 177.372 174.990 -0.765 0.000 1.388 398 C CA 1.029 59.907 59.018 -0.234 0.000 1.777 398 C CB -1.623 26.094 27.740 -0.038 0.000 1.882 398 C HN 0.716 nan 8.230 nan 0.000 0.520 399 G N 0.219 108.516 108.800 -0.840 0.000 2.430 399 G HA2 -0.051 3.910 3.960 0.003 0.000 0.216 399 G HA3 -0.051 3.910 3.960 0.003 0.000 0.216 399 G C 1.444 175.949 174.900 -0.659 0.000 1.146 399 G CA 0.415 44.664 45.100 -1.419 0.000 0.793 399 G HN 0.512 nan 8.290 nan 0.000 0.537 400 I N 1.248 121.654 120.570 -0.275 0.000 2.193 400 I HA -0.083 4.089 4.170 0.003 0.000 0.240 400 I C 3.262 179.326 176.117 -0.088 0.000 1.084 400 I CA 0.955 62.213 61.300 -0.070 0.000 1.365 400 I CB -0.207 37.852 38.000 0.099 0.000 1.064 400 I HN 0.205 nan 8.210 nan 0.000 0.410 401 A N 0.802 123.541 122.820 -0.135 0.000 1.940 401 A HA -0.173 4.148 4.320 0.003 0.000 0.219 401 A C 2.511 179.952 177.584 -0.239 0.000 1.176 401 A CA 1.923 53.873 52.037 -0.146 0.000 0.631 401 A CB -0.816 17.963 19.000 -0.368 0.000 0.814 401 A HN 0.446 nan 8.150 nan 0.000 0.446 402 A N -0.202 122.358 122.820 -0.434 0.000 1.898 402 A HA -0.044 4.278 4.320 0.003 0.000 0.216 402 A C 2.122 179.493 177.584 -0.355 0.000 1.181 402 A CA 1.496 53.258 52.037 -0.457 0.000 0.620 402 A CB -0.529 17.978 19.000 -0.821 0.000 0.819 402 A HN 0.489 nan 8.150 nan 0.000 0.442 403 I N -0.724 119.614 120.570 -0.387 0.000 2.286 403 I HA -0.267 3.904 4.170 0.003 0.000 0.245 403 I C 2.252 178.215 176.117 -0.256 0.000 1.104 403 I CA 0.888 61.933 61.300 -0.426 0.000 1.397 403 I CB -0.315 37.374 38.000 -0.519 0.000 1.072 403 I HN 0.348 nan 8.210 nan 0.000 0.417 404 C N 0.177 119.450 119.300 -0.045 0.000 2.432 404 C HA -0.117 4.345 4.460 0.003 0.000 0.282 404 C C 2.640 177.650 174.990 0.034 0.000 1.388 404 C CA 0.780 59.883 59.018 0.142 0.000 1.777 404 C CB -1.132 26.785 27.740 0.296 0.000 1.882 404 C HN 0.534 nan 8.230 nan 0.000 0.520 405 Q N 0.045 119.827 119.800 -0.030 0.000 2.373 405 Q HA -0.036 4.305 4.340 0.003 0.000 0.210 405 Q C 2.314 178.259 176.000 -0.091 0.000 0.913 405 Q CA 0.362 56.149 55.803 -0.026 0.000 0.911 405 Q CB -0.018 28.700 28.738 -0.034 0.000 1.040 405 Q HN 0.645 nan 8.270 nan 0.000 0.521 406 K N 0.820 121.130 120.400 -0.149 0.000 2.025 406 K HA -0.059 4.263 4.320 0.003 0.000 0.207 406 K C 0.571 177.077 176.600 -0.156 0.000 1.049 406 K CA 0.639 56.844 56.287 -0.137 0.000 0.933 406 K CB 0.292 32.701 32.500 -0.153 0.000 0.714 406 K HN -0.044 nan 8.250 nan 0.000 0.438 407 R N -0.209 120.124 120.500 -0.278 0.000 2.637 407 R HA 0.091 4.433 4.340 0.003 0.000 0.269 407 R C 0.873 176.966 176.300 -0.346 0.000 1.089 407 R CA 0.331 56.186 56.100 -0.409 0.000 1.177 407 R CB 0.392 30.130 30.300 -0.938 0.000 1.091 407 R HN 0.344 nan 8.270 nan 0.000 0.540 408 G N 1.036 109.692 108.800 -0.240 0.000 3.496 408 G HA2 0.043 4.005 3.960 0.003 0.000 0.273 408 G HA3 0.043 4.005 3.960 0.003 0.000 0.273 408 G C -0.100 174.845 174.900 0.074 0.000 1.279 408 G CA -0.361 44.708 45.100 -0.053 0.000 1.041 408 G HN 0.493 nan 8.290 nan 0.000 0.539 409 Y N 1.275 121.615 120.300 0.066 0.000 2.784 409 Y HA 0.016 4.567 4.550 0.003 0.000 0.355 409 Y C 1.601 177.529 175.900 0.046 0.000 1.198 409 Y CA -0.932 57.204 58.100 0.060 0.000 1.588 409 Y CB 0.780 39.285 38.460 0.075 0.000 1.220 409 Y HN 0.037 nan 8.280 nan 0.000 0.517 410 K N 1.236 121.742 120.400 0.177 0.000 2.186 410 K HA 0.015 4.336 4.320 0.003 0.000 0.202 410 K C 0.846 177.451 176.600 0.008 0.000 1.052 410 K CA 0.727 57.063 56.287 0.082 0.000 0.965 410 K CB 0.001 32.531 32.500 0.050 0.000 0.746 410 K HN 0.635 nan 8.250 nan 0.000 0.457 411 T N -2.814 111.733 114.554 -0.011 0.000 2.864 411 T HA 0.747 5.098 4.350 0.003 0.000 0.299 411 T C -0.011 174.611 174.700 -0.130 0.000 1.166 411 T CA -0.416 61.621 62.100 -0.105 0.000 1.007 411 T CB 2.644 71.423 68.868 -0.148 0.000 1.219 411 T HN 0.248 nan 8.240 nan 0.000 0.506 412 G N 0.111 108.787 108.800 -0.207 0.000 2.350 412 G HA2 0.399 4.360 3.960 0.003 0.000 0.304 412 G HA3 0.399 4.360 3.960 0.003 0.000 0.304 412 G C -1.968 172.793 174.900 -0.232 0.000 1.421 412 G CA -1.063 43.886 45.100 -0.251 0.000 0.934 412 G HN 1.078 nan 8.290 nan 0.000 0.632 413 H N -0.493 118.569 119.070 -0.014 0.000 2.463 413 H HA 0.586 5.144 4.556 0.002 0.000 0.332 413 H C -0.029 175.334 175.328 0.058 0.000 1.127 413 H CA -0.828 55.235 56.048 0.025 0.000 1.238 413 H CB 1.848 31.623 29.762 0.022 0.000 1.478 413 H HN 0.279 nan 8.280 nan 0.000 0.499 414 I N 2.497 123.201 120.570 0.223 0.000 2.328 414 I HA 0.227 4.399 4.170 0.003 0.000 0.287 414 I C 0.338 176.540 176.117 0.141 0.000 1.012 414 I CA -0.626 60.778 61.300 0.174 0.000 1.195 414 I CB 0.483 38.593 38.000 0.183 0.000 1.350 414 I HN 0.635 nan 8.210 nan 0.000 0.464 415 A N 5.937 128.833 122.820 0.126 0.000 2.444 415 A HA 0.656 4.977 4.320 0.003 0.000 0.273 415 A C 0.381 177.988 177.584 0.038 0.000 1.136 415 A CA -0.211 51.878 52.037 0.087 0.000 0.799 415 A CB -0.008 19.057 19.000 0.108 0.000 1.081 415 A HN 0.840 nan 8.150 nan 0.000 0.509 416 A N 2.979 125.780 122.820 -0.032 0.000 2.365 416 A HA 0.756 5.078 4.320 0.003 0.000 0.318 416 A C -0.564 176.949 177.584 -0.118 0.000 1.091 416 A CA -0.491 51.461 52.037 -0.142 0.000 0.763 416 A CB 1.239 19.975 19.000 -0.441 0.000 1.248 416 A HN 0.801 nan 8.150 nan 0.000 0.442 417 D N -0.404 119.992 120.400 -0.007 0.000 2.744 417 D HA 0.747 5.389 4.640 0.003 0.000 0.304 417 D C -0.252 176.154 176.300 0.177 0.000 1.179 417 D CA 0.819 54.883 54.000 0.107 0.000 1.024 417 D CB 2.186 43.031 40.800 0.073 0.000 1.453 417 D HN 1.626 nan 8.370 nan 0.000 0.529 418 G N -0.610 108.295 108.800 0.175 0.000 2.528 418 G HA2 0.103 4.065 3.960 0.003 0.000 0.681 418 G HA3 0.103 4.065 3.960 0.003 0.000 0.681 418 G C 0.582 175.573 174.900 0.151 0.000 1.340 418 G CA 0.473 45.667 45.100 0.156 0.000 0.855 418 G HN 0.648 nan 8.290 nan 0.000 0.649 419 S N -0.561 115.196 115.700 0.095 0.000 2.423 419 S HA -0.059 4.413 4.470 0.003 0.000 0.231 419 S C 2.258 176.881 174.600 0.038 0.000 1.014 419 S CA 2.315 60.556 58.200 0.070 0.000 0.965 419 S CB -0.014 63.224 63.200 0.062 0.000 0.785 419 S HN 1.300 nan 8.310 nan 0.000 0.495 420 V N 0.406 120.311 119.914 -0.015 0.000 2.407 420 V HA -0.034 4.087 4.120 0.003 0.000 0.245 420 V C 2.217 178.092 176.094 -0.365 0.000 1.041 420 V CA 1.632 63.805 62.300 -0.211 0.000 1.040 420 V CB -1.091 30.485 31.823 -0.412 0.000 0.671 420 V HN 0.597 nan 8.190 nan 0.000 0.455 421 Y N 1.744 121.859 120.300 -0.309 0.000 2.165 421 Y HA -0.247 4.305 4.550 0.003 0.000 0.286 421 Y C 2.229 178.135 175.900 0.009 0.000 1.155 421 Y CA 2.302 60.320 58.100 -0.138 0.000 1.164 421 Y CB -0.385 38.140 38.460 0.108 0.000 0.978 421 Y HN 0.365 nan 8.280 nan 0.000 0.513 422 N N -1.017 117.716 118.700 0.056 0.000 2.251 422 N HA -0.099 4.643 4.740 0.003 0.000 0.181 422 N C 1.475 176.969 175.510 -0.026 0.000 1.019 422 N CA 0.872 53.927 53.050 0.009 0.000 0.862 422 N CB 0.072 38.623 38.487 0.106 0.000 0.992 422 N HN 0.105 nan 8.380 nan 0.000 0.429 423 K N -0.019 120.382 120.400 0.001 0.000 2.276 423 K HA 0.057 4.378 4.320 0.003 0.000 0.198 423 K C -0.143 176.458 176.600 0.003 0.000 1.052 423 K CA 0.030 56.316 56.287 -0.002 0.000 0.984 423 K CB -0.184 32.320 32.500 0.006 0.000 0.836 423 K HN 0.193 nan 8.250 nan 0.000 0.490 424 Y N 3.916 124.167 120.300 -0.083 0.000 2.496 424 Y HA 0.078 4.629 4.550 0.003 0.000 0.334 424 Y C -2.166 173.744 175.900 0.017 0.000 1.080 424 Y CA -2.268 55.809 58.100 -0.038 0.000 1.355 424 Y CB 0.587 39.002 38.460 -0.075 0.000 1.193 424 Y HN -0.060 nan 8.280 nan 0.000 0.523 425 P HA 0.099 nan 4.420 nan 0.000 0.262 425 P C 0.398 177.795 177.300 0.162 0.000 1.199 425 P CA 1.447 64.541 63.100 -0.009 0.000 0.763 425 P CB 0.517 32.134 31.700 -0.137 0.000 0.790 426 G N 2.572 111.444 108.800 0.120 0.000 2.159 426 G HA2 -0.361 3.601 3.960 0.003 0.000 0.256 426 G HA3 -0.361 3.601 3.960 0.003 0.000 0.256 426 G C 0.678 175.652 174.900 0.123 0.000 0.977 426 G CA 0.084 45.245 45.100 0.101 0.000 0.652 426 G HN 0.488 nan 8.290 nan 0.000 0.531 427 F N 1.072 121.048 119.950 0.045 0.000 2.163 427 F HA 0.145 4.674 4.527 0.003 0.000 0.297 427 F C 2.653 178.384 175.800 -0.116 0.000 1.094 427 F CA 2.236 60.217 58.000 -0.032 0.000 1.290 427 F CB -0.136 38.844 39.000 -0.034 0.000 1.017 427 F HN 0.186 nan 8.300 nan 0.000 0.483 428 K N 0.044 120.449 120.400 0.008 0.000 2.044 428 K HA -0.239 4.082 4.320 0.003 0.000 0.210 428 K C 1.819 178.397 176.600 -0.038 0.000 1.049 428 K CA 2.130 58.364 56.287 -0.088 0.000 0.927 428 K CB -0.343 32.037 32.500 -0.199 0.000 0.713 428 K HN 0.227 nan 8.250 nan 0.000 0.443 429 E N 0.612 120.790 120.200 -0.037 0.000 2.077 429 E HA -0.155 4.197 4.350 0.003 0.000 0.193 429 E C 1.902 178.469 176.600 -0.056 0.000 0.989 429 E CA 1.380 57.767 56.400 -0.023 0.000 0.800 429 E CB -0.253 29.441 29.700 -0.010 0.000 0.746 429 E HN 0.361 nan 8.360 nan 0.000 0.452 430 A N 0.867 123.611 122.820 -0.128 0.000 1.930 430 A HA -0.019 4.302 4.320 0.003 0.000 0.217 430 A C 2.345 179.793 177.584 -0.226 0.000 1.175 430 A CA 1.688 53.613 52.037 -0.186 0.000 0.627 430 A CB -0.752 18.082 19.000 -0.276 0.000 0.815 430 A HN 0.278 nan 8.150 nan 0.000 0.443 431 A N -0.293 122.338 122.820 -0.315 0.000 1.969 431 A HA 0.221 4.543 4.320 0.003 0.000 0.218 431 A C 2.409 179.968 177.584 -0.042 0.000 1.169 431 A CA 1.880 53.773 52.037 -0.241 0.000 0.635 431 A CB -0.744 18.071 19.000 -0.308 0.000 0.810 431 A HN 0.936 nan 8.150 nan 0.000 0.445 432 A N -0.165 122.659 122.820 0.005 0.000 1.898 432 A HA -0.019 4.302 4.320 0.003 0.000 0.214 432 A C 2.048 179.684 177.584 0.086 0.000 1.183 432 A CA 2.025 54.115 52.037 0.088 0.000 0.622 432 A CB -0.326 18.733 19.000 0.099 0.000 0.824 432 A HN 0.409 nan 8.150 nan 0.000 0.444 433 K N 0.287 120.709 120.400 0.036 0.000 2.097 433 K HA -0.017 4.305 4.320 0.003 0.000 0.205 433 K C 1.835 178.444 176.600 0.015 0.000 1.050 433 K CA 1.731 58.039 56.287 0.035 0.000 0.938 433 K CB -0.968 31.539 32.500 0.011 0.000 0.718 433 K HN 0.281 nan 8.250 nan 0.000 0.442 434 G N 0.548 109.339 108.800 -0.015 0.000 2.432 434 G HA2 -0.203 3.758 3.960 0.003 0.000 0.219 434 G HA3 -0.203 3.758 3.960 0.003 0.000 0.219 434 G C 1.359 176.243 174.900 -0.026 0.000 1.135 434 G CA 0.866 45.950 45.100 -0.028 0.000 0.767 434 G HN 0.314 nan 8.290 nan 0.000 0.550 435 L N 0.271 121.505 121.223 0.017 0.000 2.179 435 L HA 0.227 4.569 4.340 0.003 0.000 0.208 435 L C 2.826 179.662 176.870 -0.057 0.000 1.096 435 L CA 1.121 55.978 54.840 0.029 0.000 0.779 435 L CB -0.334 41.823 42.059 0.164 0.000 0.922 435 L HN 0.116 nan 8.230 nan 0.000 0.443 436 R N -0.693 119.830 120.500 0.038 0.000 2.148 436 R HA -0.085 4.257 4.340 0.003 0.000 0.223 436 R C 1.593 177.843 176.300 -0.083 0.000 1.088 436 R CA 1.123 57.252 56.100 0.047 0.000 0.985 436 R CB -0.292 30.144 30.300 0.226 0.000 0.880 436 R HN 0.378 nan 8.270 nan 0.000 0.451 437 D N 0.876 121.233 120.400 -0.071 0.000 2.123 437 D HA -0.077 4.565 4.640 0.003 0.000 0.200 437 D C 1.927 178.132 176.300 -0.158 0.000 0.976 437 D CA 1.004 54.955 54.000 -0.082 0.000 0.831 437 D CB -0.055 40.715 40.800 -0.051 0.000 0.974 437 D HN 0.193 nan 8.370 nan 0.000 0.469 438 I N -0.229 120.204 120.570 -0.229 0.000 2.179 438 I HA -0.279 3.892 4.170 0.003 0.000 0.242 438 I C 2.046 177.872 176.117 -0.486 0.000 1.088 438 I CA 1.145 62.238 61.300 -0.345 0.000 1.357 438 I CB -0.282 37.469 38.000 -0.415 0.000 1.051 438 I HN 0.000 nan 8.210 nan 0.000 0.409 439 Y N 0.435 120.391 120.300 -0.574 0.000 2.420 439 Y HA 0.079 4.630 4.550 0.003 0.000 0.292 439 Y C 2.029 177.613 175.900 -0.526 0.000 1.119 439 Y CA 0.846 58.494 58.100 -0.754 0.000 1.229 439 Y CB 0.135 37.553 38.460 -1.737 0.000 1.026 439 Y HN 0.322 nan 8.280 nan 0.000 0.554 440 G N -1.797 106.844 108.800 -0.265 0.000 2.176 440 G HA2 -0.222 3.740 3.960 0.003 0.000 0.232 440 G HA3 -0.222 3.740 3.960 0.003 0.000 0.232 440 G C -0.186 174.763 174.900 0.082 0.000 0.986 440 G CA -0.348 44.712 45.100 -0.066 0.000 0.643 440 G HN 0.116 nan 8.290 nan 0.000 0.522 441 W N 1.779 123.137 121.300 0.096 0.000 2.257 441 W HA 0.471 5.132 4.660 0.003 0.000 0.337 441 W C 0.922 177.466 176.519 0.041 0.000 1.321 441 W CA 0.869 58.248 57.345 0.057 0.000 1.267 441 W CB -0.223 29.264 29.460 0.046 0.000 1.187 441 W HN 0.611 nan 8.180 nan 0.000 0.565 442 T N 0.220 114.928 114.554 0.257 0.000 2.949 442 T HA 0.636 4.988 4.350 0.003 0.000 0.300 442 T C -0.195 174.563 174.700 0.097 0.000 0.988 442 T CA -0.314 61.874 62.100 0.146 0.000 0.993 442 T CB 1.359 70.290 68.868 0.105 0.000 0.984 442 T HN 1.108 nan 8.240 nan 0.000 0.442 443 G N 2.806 111.654 108.800 0.079 0.000 2.781 443 G HA2 0.298 4.259 3.960 0.003 0.000 0.468 443 G HA3 0.298 4.259 3.960 0.003 0.000 0.468 443 G C -0.160 174.757 174.900 0.027 0.000 1.186 443 G CA -0.135 44.991 45.100 0.044 0.000 1.220 443 G HN 0.822 nan 8.290 nan 0.000 0.564 444 D N 0.232 120.649 120.400 0.029 0.000 2.946 444 D HA -0.292 4.350 4.640 0.003 0.000 0.202 444 D C 1.901 178.210 176.300 0.014 0.000 1.068 444 D CA 3.243 57.252 54.000 0.017 0.000 1.011 444 D CB -1.106 39.697 40.800 0.004 0.000 1.105 444 D HN 2.313 nan 8.370 nan 0.000 0.425 445 A N -1.381 121.453 122.820 0.022 0.000 4.414 445 A HA -0.399 3.923 4.320 0.003 0.000 0.259 445 A C 1.893 179.468 177.584 -0.015 0.000 0.774 445 A CA 2.739 54.791 52.037 0.024 0.000 1.184 445 A CB -2.002 17.024 19.000 0.045 0.000 1.070 445 A HN 0.493 nan 8.150 nan 0.000 0.747 446 S N -0.976 114.709 115.700 -0.025 0.000 2.461 446 S HA 0.022 4.494 4.470 0.003 0.000 0.228 446 S C 1.529 176.077 174.600 -0.086 0.000 1.005 446 S CA 1.475 59.651 58.200 -0.040 0.000 0.942 446 S CB -0.082 63.102 63.200 -0.026 0.000 0.776 446 S HN 0.651 nan 8.310 nan 0.000 0.514 447 K N 1.537 121.872 120.400 -0.107 0.000 2.432 447 K HA 0.089 4.411 4.320 0.003 0.000 0.196 447 K C -0.381 176.025 176.600 -0.322 0.000 1.038 447 K CA 0.259 56.445 56.287 -0.168 0.000 0.986 447 K CB -0.168 32.255 32.500 -0.129 0.000 0.782 447 K HN 0.161 nan 8.250 nan 0.000 0.485 448 D N 1.585 121.777 120.400 -0.348 0.000 2.426 448 D HA -0.037 4.604 4.640 0.003 0.000 0.261 448 D C -1.720 174.183 176.300 -0.662 0.000 1.245 448 D CA -1.086 52.517 54.000 -0.663 0.000 0.917 448 D CB 0.844 41.444 40.800 -0.333 0.000 1.123 448 D HN 0.005 nan 8.370 nan 0.000 0.508 449 P HA -0.042 nan 4.420 nan 0.000 0.218 449 P C 0.185 177.246 177.300 -0.399 0.000 1.149 449 P CA 0.872 63.635 63.100 -0.561 0.000 0.817 449 P CB 0.396 31.768 31.700 -0.547 0.000 0.785 450 I N -0.633 119.680 120.570 -0.428 0.000 2.418 450 I HA 0.274 4.445 4.170 0.003 0.000 0.287 450 I C -0.010 176.135 176.117 0.045 0.000 1.008 450 I CA -0.615 60.637 61.300 -0.079 0.000 1.104 450 I CB 2.073 40.157 38.000 0.140 0.000 1.264 450 I HN -0.160 nan 8.210 nan 0.000 0.438 451 T N 3.816 118.434 114.554 0.106 0.000 2.907 451 T HA 0.670 5.022 4.350 0.003 0.000 0.292 451 T C -0.465 174.370 174.700 0.225 0.000 1.043 451 T CA -0.774 61.434 62.100 0.180 0.000 1.003 451 T CB 1.965 70.934 68.868 0.168 0.000 1.084 451 T HN 0.296 nan 8.240 nan 0.000 0.483 452 I N 2.898 123.594 120.570 0.208 0.000 2.304 452 I HA 0.464 4.635 4.170 0.003 0.000 0.291 452 I C 0.244 176.467 176.117 0.176 0.000 1.018 452 I CA -1.088 60.329 61.300 0.196 0.000 1.260 452 I CB 1.231 39.359 38.000 0.213 0.000 1.390 452 I HN 0.633 nan 8.210 nan 0.000 0.475 453 V N 4.643 124.629 119.914 0.120 0.000 2.667 453 V HA 0.636 4.758 4.120 0.003 0.000 0.308 453 V C -2.669 173.482 176.094 0.096 0.000 1.048 453 V CA -2.791 59.556 62.300 0.078 0.000 0.928 453 V CB 1.348 33.128 31.823 -0.071 0.000 1.004 453 V HN 0.431 nan 8.190 nan 0.000 0.444 454 P HA 0.280 nan 4.420 nan 0.000 0.264 454 P C -0.107 177.258 177.300 0.108 0.000 1.193 454 P CA 0.655 63.864 63.100 0.181 0.000 0.763 454 P CB 0.426 32.232 31.700 0.177 0.000 0.810 455 A N 3.273 126.154 122.820 0.102 0.000 2.257 455 A HA 0.318 4.639 4.320 0.003 0.000 0.289 455 A C 0.564 178.215 177.584 0.111 0.000 1.095 455 A CA -0.370 51.722 52.037 0.091 0.000 0.836 455 A CB 0.239 19.280 19.000 0.069 0.000 1.111 455 A HN 0.431 nan 8.150 nan 0.000 0.497 456 E N -0.003 120.272 120.200 0.124 0.000 2.622 456 E HA 0.095 4.447 4.350 0.003 0.000 0.255 456 E C -0.819 175.846 176.600 0.108 0.000 1.313 456 E CA -0.280 56.213 56.400 0.155 0.000 1.011 456 E CB 0.370 30.199 29.700 0.214 0.000 1.173 456 E HN 0.610 nan 8.360 nan 0.000 0.601 457 D N -0.242 120.216 120.400 0.096 0.000 2.383 457 D HA 0.112 4.753 4.640 0.003 0.000 0.245 457 D C 0.894 177.171 176.300 -0.038 0.000 1.263 457 D CA 0.102 54.113 54.000 0.019 0.000 0.936 457 D CB 0.292 41.083 40.800 -0.015 0.000 1.053 457 D HN 0.473 nan 8.370 nan 0.000 0.507 458 G N 2.048 110.840 108.800 -0.014 0.000 2.396 458 G HA2 -0.192 3.770 3.960 0.003 0.000 0.214 458 G HA3 -0.192 3.770 3.960 0.003 0.000 0.214 458 G C 1.411 176.280 174.900 -0.053 0.000 1.166 458 G CA 0.736 45.816 45.100 -0.033 0.000 0.793 458 G HN 0.533 nan 8.290 nan 0.000 0.533 459 S N -0.011 115.668 115.700 -0.035 0.000 2.496 459 S HA 0.287 4.759 4.470 0.003 0.000 0.224 459 S C 1.968 176.550 174.600 -0.030 0.000 0.996 459 S CA 1.039 59.225 58.200 -0.022 0.000 0.927 459 S CB 0.178 63.380 63.200 0.003 0.000 0.774 459 S HN 0.404 nan 8.310 nan 0.000 0.524 460 G N 1.301 110.063 108.800 -0.063 0.000 2.651 460 G HA2 0.472 4.434 3.960 0.003 0.000 0.226 460 G HA3 0.472 4.434 3.960 0.003 0.000 0.226 460 G C 1.596 176.383 174.900 -0.188 0.000 1.542 460 G CA 0.216 45.259 45.100 -0.094 0.000 0.868 460 G HN 0.576 nan 8.290 nan 0.000 0.588 461 A N 0.733 123.356 122.820 -0.328 0.000 1.908 461 A HA 0.097 4.418 4.320 0.003 0.000 0.218 461 A C 2.633 179.964 177.584 -0.422 0.000 1.181 461 A CA 2.438 54.110 52.037 -0.608 0.000 0.627 461 A CB -1.291 16.965 19.000 -1.240 0.000 0.818 461 A HN 0.714 nan 8.150 nan 0.000 0.445 462 G N -0.540 108.101 108.800 -0.265 0.000 2.446 462 G HA2 -0.049 3.912 3.960 0.003 0.000 0.217 462 G HA3 -0.049 3.912 3.960 0.003 0.000 0.217 462 G C 1.766 176.570 174.900 -0.159 0.000 1.168 462 G CA 1.636 46.632 45.100 -0.173 0.000 0.771 462 G HN 0.879 nan 8.290 nan 0.000 0.551 463 A N 0.951 123.694 122.820 -0.128 0.000 1.972 463 A HA 0.313 4.634 4.320 0.003 0.000 0.219 463 A C 2.781 180.290 177.584 -0.125 0.000 1.169 463 A CA 2.159 54.140 52.037 -0.092 0.000 0.635 463 A CB -0.642 18.337 19.000 -0.035 0.000 0.810 463 A HN 0.784 nan 8.150 nan 0.000 0.446 464 A N -0.554 122.171 122.820 -0.158 0.000 1.898 464 A HA 0.032 4.354 4.320 0.003 0.000 0.216 464 A C 2.140 179.514 177.584 -0.350 0.000 1.181 464 A CA 1.625 53.556 52.037 -0.178 0.000 0.620 464 A CB -0.826 18.115 19.000 -0.099 0.000 0.819 464 A HN 0.392 nan 8.150 nan 0.000 0.442 465 V N 0.279 119.997 119.914 -0.327 0.000 2.594 465 V HA -0.230 3.892 4.120 0.003 0.000 0.253 465 V C 2.268 178.212 176.094 -0.249 0.000 1.069 465 V CA 1.814 63.916 62.300 -0.330 0.000 1.082 465 V CB -0.663 30.946 31.823 -0.357 0.000 0.680 465 V HN 0.566 nan 8.190 nan 0.000 0.469 466 I N 0.220 120.667 120.570 -0.206 0.000 2.480 466 I HA -0.071 4.101 4.170 0.003 0.000 0.251 466 I C 2.616 178.629 176.117 -0.174 0.000 1.124 466 I CA 1.076 62.288 61.300 -0.146 0.000 1.444 466 I CB -0.521 37.419 38.000 -0.100 0.000 1.098 466 I HN 0.257 nan 8.210 nan 0.000 0.428 467 A N 1.076 123.751 122.820 -0.242 0.000 1.933 467 A HA -0.115 4.206 4.320 0.003 0.000 0.218 467 A C 2.551 179.881 177.584 -0.422 0.000 1.175 467 A CA 1.749 53.638 52.037 -0.245 0.000 0.628 467 A CB -0.649 18.248 19.000 -0.172 0.000 0.814 467 A HN 0.405 nan 8.150 nan 0.000 0.444 468 A N -0.135 122.209 122.820 -0.793 0.000 1.877 468 A HA -0.042 4.280 4.320 0.003 0.000 0.216 468 A C 2.133 179.596 177.584 -0.201 0.000 1.186 468 A CA 1.478 53.099 52.037 -0.692 0.000 0.620 468 A CB -0.631 17.978 19.000 -0.653 0.000 0.822 468 A HN 0.461 nan 8.150 nan 0.000 0.443 469 L N -0.466 120.666 121.223 -0.152 0.000 2.191 469 L HA -0.137 4.205 4.340 0.003 0.000 0.212 469 L C 2.738 179.590 176.870 -0.030 0.000 1.103 469 L CA 1.267 56.077 54.840 -0.049 0.000 0.769 469 L CB -0.279 41.762 42.059 -0.030 0.000 0.908 469 L HN 0.335 nan 8.230 nan 0.000 0.438 470 S N -0.882 114.787 115.700 -0.051 0.000 2.377 470 S HA -0.155 4.316 4.470 0.003 0.000 0.223 470 S C 1.888 176.488 174.600 -0.000 0.000 1.030 470 S CA 0.770 58.958 58.200 -0.020 0.000 0.970 470 S CB -0.012 63.173 63.200 -0.025 0.000 0.830 470 S HN 0.381 nan 8.310 nan 0.000 0.473 471 E N 1.192 121.400 120.200 0.013 0.000 2.150 471 E HA -0.140 4.212 4.350 0.003 0.000 0.193 471 E C 2.011 178.644 176.600 0.054 0.000 0.985 471 E CA 0.739 57.174 56.400 0.058 0.000 0.814 471 E CB -0.005 29.781 29.700 0.143 0.000 0.752 471 E HN 0.348 nan 8.360 nan 0.000 0.466 472 K N 0.496 120.925 120.400 0.048 0.000 2.148 472 K HA -0.129 4.193 4.320 0.003 0.000 0.204 472 K C 2.141 178.762 176.600 0.034 0.000 1.050 472 K CA 0.917 57.233 56.287 0.049 0.000 0.942 472 K CB 0.103 32.633 32.500 0.050 0.000 0.724 472 K HN -0.028 nan 8.250 nan 0.000 0.446 473 R N 0.198 120.712 120.500 0.023 0.000 2.093 473 R HA 0.018 4.360 4.340 0.003 0.000 0.224 473 R C 2.209 178.514 176.300 0.008 0.000 1.101 473 R CA 0.733 56.842 56.100 0.015 0.000 0.979 473 R CB -0.058 30.248 30.300 0.011 0.000 0.877 473 R HN 0.207 nan 8.270 nan 0.000 0.441 474 I N 0.809 121.383 120.570 0.007 0.000 2.163 474 I HA -0.238 3.933 4.170 0.003 0.000 0.243 474 I C 2.479 178.601 176.117 0.008 0.000 1.085 474 I CA 1.443 62.744 61.300 0.002 0.000 1.347 474 I CB -1.293 36.711 38.000 0.006 0.000 1.044 474 I HN 0.135 nan 8.210 nan 0.000 0.408 475 A N 0.329 123.161 122.820 0.020 0.000 1.933 475 A HA -0.184 4.138 4.320 0.003 0.000 0.218 475 A C 2.077 179.672 177.584 0.017 0.000 1.175 475 A CA 1.340 53.390 52.037 0.022 0.000 0.628 475 A CB -0.605 18.415 19.000 0.033 0.000 0.814 475 A HN 0.503 nan 8.150 nan 0.000 0.444 476 E N -1.389 118.822 120.200 0.018 0.000 2.502 476 E HA 0.245 4.596 4.350 0.003 0.000 0.194 476 E C 1.183 177.788 176.600 0.008 0.000 1.062 476 E CA 0.231 56.641 56.400 0.015 0.000 0.867 476 E CB -0.173 29.539 29.700 0.020 0.000 0.888 476 E HN 0.732 nan 8.360 nan 0.000 0.510 477 G N 1.997 110.799 108.800 0.003 0.000 2.189 477 G HA2 -0.350 3.612 3.960 0.003 0.000 0.267 477 G HA3 -0.350 3.612 3.960 0.003 0.000 0.267 477 G C 0.291 175.186 174.900 -0.009 0.000 0.975 477 G CA 0.481 45.578 45.100 -0.004 0.000 0.644 477 G HN 0.201 nan 8.290 nan 0.000 0.537 478 K N 1.086 121.484 120.400 -0.004 0.000 2.168 478 K HA 0.488 4.809 4.320 0.003 0.000 0.258 478 K C 1.225 177.813 176.600 -0.020 0.000 1.010 478 K CA 0.286 56.569 56.287 -0.006 0.000 0.929 478 K CB 0.711 33.215 32.500 0.006 0.000 0.998 478 K HN 0.439 nan 8.250 nan 0.000 0.479 479 S N 1.056 116.740 115.700 -0.027 0.000 2.614 479 S HA 0.273 4.745 4.470 0.003 0.000 0.265 479 S C 0.411 174.969 174.600 -0.070 0.000 1.303 479 S CA -0.618 57.545 58.200 -0.062 0.000 1.000 479 S CB 0.459 63.615 63.200 -0.073 0.000 0.935 479 S HN 0.550 nan 8.310 nan 0.000 0.551 480 L N 0.718 121.848 121.223 -0.155 0.000 3.483 480 L HA 0.524 4.866 4.340 0.003 0.000 0.327 480 L C 0.580 177.106 176.870 -0.573 0.000 1.318 480 L CA -0.129 54.598 54.840 -0.188 0.000 0.979 480 L CB 0.294 42.276 42.059 -0.129 0.000 1.404 480 L HN 1.028 nan 8.230 nan 0.000 0.615 481 G N 0.365 108.725 108.800 -0.732 0.000 2.428 481 G HA2 0.372 4.334 3.960 0.003 0.000 0.304 481 G HA3 0.372 4.334 3.960 0.003 0.000 0.304 481 G C -1.286 173.171 174.900 -0.738 0.000 1.303 481 G CA -0.715 43.575 45.100 -1.351 0.000 0.825 481 G HN 0.036 nan 8.290 nan 0.000 0.484 482 I N -0.803 119.442 120.570 -0.541 0.000 2.720 482 I HA 0.536 4.708 4.170 0.003 0.000 0.287 482 I C 0.374 176.406 176.117 -0.140 0.000 1.090 482 I CA -0.699 60.505 61.300 -0.160 0.000 1.384 482 I CB 0.696 38.692 38.000 -0.008 0.000 1.420 482 I HN 0.428 nan 8.210 nan 0.000 0.575 483 I N 5.377 125.903 120.570 -0.072 0.000 2.821 483 I HA 0.025 4.197 4.170 0.003 0.000 0.294 483 I C 1.461 177.541 176.117 -0.063 0.000 1.210 483 I CA 1.359 62.622 61.300 -0.062 0.000 1.430 483 I CB -0.108 37.872 38.000 -0.032 0.000 1.356 483 I HN 1.108 nan 8.210 nan 0.000 0.563 484 G N 4.050 112.808 108.800 -0.070 0.000 2.159 484 G HA2 -0.199 3.762 3.960 0.003 0.000 0.256 484 G HA3 -0.199 3.762 3.960 0.003 0.000 0.256 484 G C 0.317 175.172 174.900 -0.076 0.000 0.977 484 G CA 0.054 45.116 45.100 -0.063 0.000 0.652 484 G HN 0.979 nan 8.290 nan 0.000 0.531 485 A N 0.000 122.757 122.820 -0.106 0.000 2.254 485 A HA 0.000 4.322 4.320 0.003 0.000 0.244 485 A CA 0.000 51.964 52.037 -0.122 0.000 0.836 485 A CB 0.000 18.895 19.000 -0.175 0.000 0.831 485 A HN 0.000 nan 8.150 nan 0.000 0.486