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 2ich_1_B DATA FIRST_RESID 24 DATA SEQUENCE LAPVVPGKAL EFPQDFGAHN DFRIEWWYVT GWLETPTGKP LGFQITFFRT DATA SEQUENCE AXXXXXXNPS HFAPDQLIIA HVALSDPAIG KLQHDQKIAR AGFDLAYART DATA SEQUENCE GNTDVKLDDW IFVRETDGRY RTRIEAEDFT LTFILTPSQP LXLQGENGFS DATA SEQUENCE RKGPGAPQAS YYYSEPHLQV SGIINRQGED IPVTGTAWLD REWSSEYLDP DATA SEQUENCE NAAGWDWISA NLDDGSALXA FQIRGKDDSK IWAYAALRDA SGHTRLFTPD DATA SEQUENCE QVSFHPIRTW RSARTQAVYP VATRVLTGET EWQITPLXDD QELDSRASAG DATA SEQUENCE AVYWEGAVTF TRDGQPAGRG YXELTGYVR 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 24 L HA 0.000 nan 4.340 nan 0.000 0.249 24 L C 0.000 176.765 176.870 -0.175 0.000 1.165 24 L CA 0.000 54.776 54.840 -0.107 0.000 0.813 24 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 25 A N 2.224 124.828 122.820 -0.361 0.000 2.492 25 A HA 0.741 5.059 4.320 -0.003 0.000 0.254 25 A C -1.938 175.403 177.584 -0.405 0.000 1.091 25 A CA -0.623 51.076 52.037 -0.564 0.000 0.768 25 A CB -0.132 18.187 19.000 -1.136 0.000 1.028 25 A HN 0.654 nan 8.150 nan 0.000 0.498 26 P HA 0.352 nan 4.420 nan 0.000 0.285 26 P C -0.712 176.761 177.300 0.289 0.000 1.269 26 P CA -0.477 62.677 63.100 0.090 0.000 0.844 26 P CB 1.331 33.059 31.700 0.046 0.000 1.094 27 V N 2.738 122.759 119.914 0.179 0.000 2.408 27 V HA 0.259 4.377 4.120 -0.003 0.000 0.267 27 V C 0.671 176.815 176.094 0.083 0.000 1.047 27 V CA -0.294 61.980 62.300 -0.043 0.000 0.937 27 V CB 0.848 32.435 31.823 -0.393 0.000 0.999 27 V HN 0.463 nan 8.190 nan 0.000 0.472 28 V N 5.667 125.711 119.914 0.216 0.000 2.588 28 V HA 0.781 4.899 4.120 -0.003 0.000 0.304 28 V C -2.503 173.565 176.094 -0.043 0.000 1.042 28 V CA -2.155 60.212 62.300 0.110 0.000 0.877 28 V CB 2.327 34.218 31.823 0.114 0.000 0.996 28 V HN 0.663 nan 8.190 nan 0.000 0.425 29 P HA 0.378 nan 4.420 nan 0.000 0.274 29 P C 0.890 178.026 177.300 -0.272 0.000 1.246 29 P CA 1.263 63.868 63.100 -0.826 0.000 0.795 29 P CB 1.211 32.229 31.700 -1.137 0.000 1.006 30 G N -0.187 108.511 108.800 -0.170 0.000 2.189 30 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.267 30 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.267 30 G C 0.104 175.005 174.900 0.001 0.000 0.975 30 G CA 0.124 45.190 45.100 -0.056 0.000 0.644 30 G HN 0.568 nan 8.290 nan 0.000 0.537 31 K N 0.920 121.347 120.400 0.044 0.000 2.316 31 K HA 0.678 4.996 4.320 -0.003 0.000 0.267 31 K C 0.509 177.123 176.600 0.024 0.000 1.025 31 K CA 0.218 56.531 56.287 0.044 0.000 0.896 31 K CB 1.468 34.013 32.500 0.076 0.000 1.124 31 K HN 0.541 nan 8.250 nan 0.000 0.451 32 A N 4.357 127.180 122.820 0.005 0.000 2.407 32 A HA 0.298 4.617 4.320 -0.003 0.000 0.248 32 A C 0.410 177.953 177.584 -0.068 0.000 1.082 32 A CA -0.430 51.609 52.037 0.002 0.000 0.785 32 A CB 0.203 19.212 19.000 0.016 0.000 1.020 32 A HN 0.712 nan 8.150 nan 0.000 0.489 33 L N 1.449 122.631 121.223 -0.067 0.000 2.461 33 L HA 0.214 4.553 4.340 -0.003 0.000 0.272 33 L C 0.365 177.079 176.870 -0.259 0.000 1.197 33 L CA 0.420 55.149 54.840 -0.185 0.000 0.836 33 L CB 0.227 42.241 42.059 -0.075 0.000 1.105 33 L HN 0.751 nan 8.230 nan 0.000 0.477 34 E N 2.207 122.109 120.200 -0.496 0.000 2.234 34 E HA 0.527 4.875 4.350 -0.003 0.000 0.266 34 E C -1.557 174.567 176.600 -0.793 0.000 0.877 34 E CA -0.500 55.654 56.400 -0.410 0.000 0.758 34 E CB 2.170 31.740 29.700 -0.216 0.000 1.170 34 E HN 0.211 nan 8.360 nan 0.000 0.415 35 F N 2.004 121.839 119.950 -0.192 0.000 2.532 35 F HA 0.340 4.866 4.527 -0.003 0.000 0.321 35 F C -1.181 174.560 175.800 -0.097 0.000 1.089 35 F CA -1.667 56.159 58.000 -0.291 0.000 0.926 35 F CB 1.341 40.052 39.000 -0.482 0.000 1.168 35 F HN 0.396 nan 8.300 nan 0.000 0.459 36 P HA -0.018 nan 4.420 nan 0.000 0.255 36 P C 1.010 178.353 177.300 0.071 0.000 1.248 36 P CA 0.410 63.666 63.100 0.261 0.000 0.807 36 P CB 0.353 32.315 31.700 0.436 0.000 1.150 37 Q N 1.221 120.964 119.800 -0.095 0.000 2.112 37 Q HA -0.185 4.154 4.340 -0.003 0.000 0.206 37 Q C 0.973 176.840 176.000 -0.222 0.000 0.987 37 Q CA 1.773 57.494 55.803 -0.136 0.000 0.858 37 Q CB -0.202 28.443 28.738 -0.154 0.000 0.905 37 Q HN 0.158 nan 8.270 nan 0.000 0.420 38 D N -0.500 119.628 120.400 -0.453 0.000 2.349 38 D HA -0.040 4.598 4.640 -0.003 0.000 0.224 38 D C 0.981 177.275 176.300 -0.010 0.000 1.029 38 D CA 0.207 53.988 54.000 -0.364 0.000 0.879 38 D CB -0.010 40.419 40.800 -0.619 0.000 0.906 38 D HN 0.273 nan 8.370 nan 0.000 0.528 39 F N 1.331 121.443 119.950 0.270 0.000 2.234 39 F HA 0.061 4.586 4.527 -0.003 0.000 0.299 39 F C 2.109 178.061 175.800 0.254 0.000 1.087 39 F CA 0.273 58.518 58.000 0.408 0.000 1.340 39 F CB -0.780 38.417 39.000 0.328 0.000 1.031 39 F HN -0.157 nan 8.300 nan 0.000 0.500 40 G N -0.752 108.151 108.800 0.171 0.000 2.588 40 G HA2 0.480 4.438 3.960 -0.003 0.000 0.281 40 G HA3 0.480 4.438 3.960 -0.003 0.000 0.281 40 G C -0.403 174.388 174.900 -0.183 0.000 1.236 40 G CA -0.225 44.904 45.100 0.047 0.000 0.969 40 G HN 0.382 nan 8.290 nan 0.000 0.504 41 A N -0.990 121.822 122.820 -0.013 0.000 2.466 41 A HA 0.423 4.741 4.320 -0.003 0.000 0.238 41 A C -0.316 177.035 177.584 -0.390 0.000 1.074 41 A CA 0.054 52.099 52.037 0.014 0.000 0.774 41 A CB -0.027 19.098 19.000 0.208 0.000 1.015 41 A HN 0.767 nan 8.150 nan 0.000 0.498 42 H N 1.631 120.622 119.070 -0.132 0.000 2.340 42 H HA 0.225 4.779 4.556 -0.003 0.000 0.233 42 H C 0.427 175.829 175.328 0.124 0.000 1.435 42 H CA -0.569 55.399 56.048 -0.133 0.000 1.389 42 H CB 0.318 29.682 29.762 -0.663 0.000 1.491 42 H HN 0.650 nan 8.280 nan 0.000 0.518 43 N N 1.031 119.827 118.700 0.160 0.000 2.512 43 N HA -0.115 4.623 4.740 -0.003 0.000 0.183 43 N C 0.913 176.504 175.510 0.135 0.000 1.073 43 N CA 0.665 53.801 53.050 0.143 0.000 0.911 43 N CB 0.278 38.813 38.487 0.079 0.000 0.964 43 N HN 0.688 nan 8.380 nan 0.000 0.447 44 D N -0.369 120.122 120.400 0.152 0.000 2.348 44 D HA -0.103 4.535 4.640 -0.003 0.000 0.216 44 D C 0.323 176.586 176.300 -0.062 0.000 0.970 44 D CA 0.309 54.326 54.000 0.029 0.000 0.889 44 D CB -0.386 40.395 40.800 -0.032 0.000 0.912 44 D HN 0.052 nan 8.370 nan 0.000 0.524 45 F N 0.522 120.546 119.950 0.124 0.000 2.403 45 F HA 0.386 4.911 4.527 -0.003 0.000 0.326 45 F C 1.980 177.827 175.800 0.079 0.000 1.081 45 F CA -1.076 57.008 58.000 0.140 0.000 1.041 45 F CB 1.372 40.533 39.000 0.269 0.000 1.234 45 F HN -0.368 nan 8.300 nan 0.000 0.503 46 R N 0.832 121.462 120.500 0.217 0.000 2.073 46 R HA 0.153 4.491 4.340 -0.003 0.000 0.229 46 R C -0.226 176.097 176.300 0.038 0.000 1.120 46 R CA 1.215 57.357 56.100 0.070 0.000 0.967 46 R CB 0.028 30.319 30.300 -0.015 0.000 0.862 46 R HN 0.563 nan 8.270 nan 0.000 0.436 47 I N 0.530 121.152 120.570 0.087 0.000 2.498 47 I HA 0.287 4.456 4.170 -0.003 0.000 0.290 47 I C -0.972 175.233 176.117 0.147 0.000 1.032 47 I CA -0.639 60.701 61.300 0.066 0.000 1.073 47 I CB 2.255 40.278 38.000 0.038 0.000 1.251 47 I HN 0.024 nan 8.210 nan 0.000 0.426 48 E N 4.647 124.887 120.200 0.066 0.000 2.331 48 E HA 0.517 4.865 4.350 -0.003 0.000 0.275 48 E C -2.150 174.356 176.600 -0.155 0.000 0.895 48 E CA -0.627 55.766 56.400 -0.011 0.000 0.753 48 E CB 1.849 31.487 29.700 -0.104 0.000 1.216 48 E HN 0.403 nan 8.360 nan 0.000 0.434 49 W N 3.209 124.356 121.300 -0.255 0.000 2.736 49 W HA 0.521 5.179 4.660 -0.003 0.000 0.335 49 W C -0.948 175.375 176.519 -0.328 0.000 1.059 49 W CA -0.346 56.932 57.345 -0.110 0.000 1.226 49 W CB 1.248 30.580 29.460 -0.213 0.000 1.416 49 W HN 0.311 nan 8.180 nan 0.000 0.505 50 W N 3.996 125.482 121.300 0.310 0.000 2.463 50 W HA 0.249 4.907 4.660 -0.003 0.000 0.316 50 W C -1.427 175.190 176.519 0.162 0.000 1.004 50 W CA -1.073 56.376 57.345 0.174 0.000 1.309 50 W CB 1.246 30.757 29.460 0.085 0.000 1.288 50 W HN 0.217 nan 8.180 nan 0.000 0.423 51 Y N 3.194 123.555 120.300 0.103 0.000 2.332 51 Y HA 0.530 5.078 4.550 -0.003 0.000 0.326 51 Y C -1.200 174.676 175.900 -0.039 0.000 0.978 51 Y CA -1.151 56.935 58.100 -0.024 0.000 1.205 51 Y CB 0.880 39.256 38.460 -0.139 0.000 1.131 51 Y HN 0.047 nan 8.280 nan 0.000 0.462 52 V N 5.805 125.540 119.914 -0.298 0.000 2.459 52 V HA 0.652 4.770 4.120 -0.003 0.000 0.295 52 V C -0.314 175.376 176.094 -0.673 0.000 1.029 52 V CA -0.420 61.692 62.300 -0.313 0.000 0.874 52 V CB 1.729 33.496 31.823 -0.093 0.000 0.985 52 V HN 0.838 nan 8.190 nan 0.000 0.438 53 T N 1.068 115.203 114.554 -0.699 0.000 2.893 53 T HA 0.920 5.268 4.350 -0.003 0.000 0.293 53 T C -0.222 174.014 174.700 -0.774 0.000 1.027 53 T CA -0.381 61.073 62.100 -1.078 0.000 0.988 53 T CB 2.078 70.348 68.868 -0.997 0.000 1.043 53 T HN 1.186 nan 8.240 nan 0.000 0.461 54 G N 0.270 108.468 108.800 -1.004 0.000 2.559 54 G HA2 0.543 4.502 3.960 -0.003 0.000 0.291 54 G HA3 0.543 4.502 3.960 -0.003 0.000 0.291 54 G C -2.481 172.472 174.900 0.088 0.000 1.424 54 G CA -1.032 43.895 45.100 -0.287 0.000 0.786 54 G HN 0.657 nan 8.290 nan 0.000 0.485 55 W N 0.055 121.446 121.300 0.151 0.000 2.573 55 W HA 0.746 5.404 4.660 -0.003 0.000 0.326 55 W C -0.115 176.515 176.519 0.184 0.000 1.049 55 W CA -0.547 56.909 57.345 0.186 0.000 1.220 55 W CB 1.862 31.400 29.460 0.130 0.000 1.373 55 W HN 0.288 nan 8.180 nan 0.000 0.507 56 L N 2.230 123.649 121.223 0.328 0.000 2.330 56 L HA 0.542 4.880 4.340 -0.003 0.000 0.271 56 L C -0.006 176.965 176.870 0.169 0.000 1.013 56 L CA -1.137 53.806 54.840 0.170 0.000 0.816 56 L CB 1.668 43.761 42.059 0.058 0.000 1.287 56 L HN 0.297 nan 8.230 nan 0.000 0.435 57 E N 0.639 120.902 120.200 0.105 0.000 2.171 57 E HA 0.321 4.669 4.350 -0.003 0.000 0.271 57 E C -0.647 175.981 176.600 0.047 0.000 0.916 57 E CA -0.500 55.952 56.400 0.088 0.000 0.774 57 E CB 2.167 31.915 29.700 0.080 0.000 1.128 57 E HN 0.672 nan 8.360 nan 0.000 0.403 58 T N -0.300 114.280 114.554 0.044 0.000 2.788 58 T HA 0.205 4.553 4.350 -0.003 0.000 0.280 58 T C -1.813 172.906 174.700 0.030 0.000 0.984 58 T CA -1.487 60.632 62.100 0.031 0.000 0.972 58 T CB 0.829 69.714 68.868 0.029 0.000 1.039 58 T HN 0.112 nan 8.240 nan 0.000 0.530 59 P HA -0.058 nan 4.420 nan 0.000 0.219 59 P C 1.596 178.911 177.300 0.025 0.000 1.146 59 P CA 1.344 64.458 63.100 0.024 0.000 0.808 59 P CB -0.352 31.361 31.700 0.021 0.000 0.779 60 T N -5.412 109.157 114.554 0.026 0.000 3.118 60 T HA 0.204 4.552 4.350 -0.003 0.000 0.260 60 T C 1.667 176.387 174.700 0.032 0.000 1.139 60 T CA 0.729 62.845 62.100 0.026 0.000 1.085 60 T CB -1.000 67.883 68.868 0.025 0.000 0.934 60 T HN 0.245 nan 8.240 nan 0.000 0.518 61 G N 1.491 110.314 108.800 0.038 0.000 2.205 61 G HA2 -0.317 3.642 3.960 -0.003 0.000 0.261 61 G HA3 -0.317 3.642 3.960 -0.003 0.000 0.261 61 G C 0.072 175.010 174.900 0.063 0.000 0.980 61 G CA 0.281 45.410 45.100 0.049 0.000 0.632 61 G HN 0.865 nan 8.290 nan 0.000 0.533 62 K N 1.962 122.395 120.400 0.054 0.000 2.511 62 K HA 0.212 4.530 4.320 -0.003 0.000 0.280 62 K C -1.994 174.656 176.600 0.082 0.000 1.008 62 K CA -0.409 55.914 56.287 0.059 0.000 1.050 62 K CB 0.612 33.134 32.500 0.037 0.000 0.889 62 K HN 0.223 nan 8.250 nan 0.000 0.484 63 P HA 0.237 nan 4.420 nan 0.000 0.288 63 P C -1.072 176.244 177.300 0.027 0.000 1.267 63 P CA -0.313 62.881 63.100 0.156 0.000 0.815 63 P CB 0.880 32.773 31.700 0.321 0.000 0.989 64 L N 1.960 123.181 121.223 -0.004 0.000 2.386 64 L HA 0.660 4.999 4.340 -0.003 0.000 0.271 64 L C 0.861 177.630 176.870 -0.168 0.000 0.993 64 L CA -0.809 53.974 54.840 -0.095 0.000 0.819 64 L CB 2.320 44.357 42.059 -0.036 0.000 1.294 64 L HN 0.400 nan 8.230 nan 0.000 0.414 65 G N 1.493 110.098 108.800 -0.326 0.000 2.425 65 G HA2 0.663 4.621 3.960 -0.003 0.000 0.302 65 G HA3 0.663 4.621 3.960 -0.003 0.000 0.302 65 G C -1.183 173.760 174.900 0.071 0.000 1.159 65 G CA -0.216 44.711 45.100 -0.288 0.000 0.865 65 G HN 0.504 nan 8.290 nan 0.000 0.515 66 F N -0.259 119.678 119.950 -0.021 0.000 2.626 66 F HA 0.821 5.346 4.527 -0.003 0.000 0.311 66 F C -0.792 174.889 175.800 -0.198 0.000 1.088 66 F CA -1.533 56.436 58.000 -0.050 0.000 0.949 66 F CB 2.016 41.028 39.000 0.020 0.000 1.322 66 F HN 0.649 nan 8.300 nan 0.000 0.461 67 Q N 1.829 121.524 119.800 -0.175 0.000 2.416 67 Q HA 0.792 5.130 4.340 -0.003 0.000 0.281 67 Q C -2.111 173.877 176.000 -0.020 0.000 1.067 67 Q CA -0.722 54.862 55.803 -0.365 0.000 0.809 67 Q CB 2.719 31.211 28.738 -0.411 0.000 1.418 67 Q HN 0.819 nan 8.270 nan 0.000 0.411 68 I N 1.429 121.951 120.570 -0.079 0.000 2.499 68 I HA 0.554 4.722 4.170 -0.003 0.000 0.288 68 I C -0.958 175.086 176.117 -0.121 0.000 1.048 68 I CA -0.667 60.573 61.300 -0.101 0.000 1.062 68 I CB 2.711 40.682 38.000 -0.049 0.000 1.238 68 I HN 0.709 nan 8.210 nan 0.000 0.426 69 T N 5.746 120.132 114.554 -0.280 0.000 2.841 69 T HA 0.605 4.953 4.350 -0.003 0.000 0.285 69 T C -0.833 173.660 174.700 -0.344 0.000 0.991 69 T CA -0.396 61.576 62.100 -0.213 0.000 0.966 69 T CB 0.753 69.297 68.868 -0.540 0.000 0.962 69 T HN 0.111 nan 8.240 nan 0.000 0.438 70 F N 3.000 122.998 119.950 0.080 0.000 2.495 70 F HA 0.724 5.250 4.527 -0.003 0.000 0.327 70 F C -0.467 175.507 175.800 0.289 0.000 1.103 70 F CA -1.229 56.849 58.000 0.129 0.000 0.949 70 F CB 1.587 40.590 39.000 0.006 0.000 1.142 70 F HN 0.496 nan 8.300 nan 0.000 0.457 71 F N 4.422 124.419 119.950 0.079 0.000 2.562 71 F HA 0.551 5.076 4.527 -0.003 0.000 0.319 71 F C -1.127 174.618 175.800 -0.091 0.000 1.154 71 F CA -1.042 56.778 58.000 -0.301 0.000 0.931 71 F CB 1.200 39.687 39.000 -0.856 0.000 1.198 71 F HN 0.466 nan 8.300 nan 0.000 0.444 72 R N 4.168 124.502 120.500 -0.277 0.000 2.460 72 R HA 0.681 5.020 4.340 -0.003 0.000 0.303 72 R C -1.249 174.737 176.300 -0.522 0.000 0.968 72 R CA -0.226 55.698 56.100 -0.294 0.000 0.889 72 R CB 1.799 32.147 30.300 0.081 0.000 1.123 72 R HN 0.883 nan 8.270 nan 0.000 0.455 73 T N 1.426 115.704 114.554 -0.460 0.000 2.843 73 T HA 0.694 5.042 4.350 -0.003 0.000 0.302 73 T C -1.263 173.365 174.700 -0.120 0.000 1.232 73 T CA -0.346 61.582 62.100 -0.287 0.000 1.009 73 T CB 1.595 70.276 68.868 -0.311 0.000 1.254 73 T HN 0.716 nan 8.240 nan 0.000 0.504 82 P HA 0.471 nan 4.420 nan 0.000 0.281 82 P C -0.713 176.626 177.300 0.065 0.000 1.281 82 P CA -0.106 63.043 63.100 0.082 0.000 0.811 82 P CB 0.923 32.725 31.700 0.169 0.000 1.154 83 S N -0.754 114.894 115.700 -0.087 0.000 2.562 83 S HA 0.109 4.577 4.470 -0.003 0.000 0.275 83 S C 1.320 175.643 174.600 -0.461 0.000 1.281 83 S CA -0.574 57.483 58.200 -0.239 0.000 1.045 83 S CB 0.050 62.948 63.200 -0.503 0.000 0.962 83 S HN 0.659 nan 8.310 nan 0.000 0.503 84 H N 3.520 122.345 119.070 -0.408 0.000 2.545 84 H HA 0.002 4.557 4.556 -0.003 0.000 0.282 84 H C 0.873 175.828 175.328 -0.621 0.000 1.020 84 H CA 1.538 57.111 56.048 -0.791 0.000 1.243 84 H CB -0.138 29.536 29.762 -0.147 0.000 1.377 84 H HN 0.782 nan 8.280 nan 0.000 0.581 85 F N 0.280 119.664 119.950 -0.943 0.000 2.665 85 F HA 0.603 5.129 4.527 -0.002 0.000 0.328 85 F C 0.590 176.146 175.800 -0.406 0.000 0.848 85 F CA -0.100 57.502 58.000 -0.664 0.000 1.071 85 F CB -0.123 38.435 39.000 -0.737 0.000 0.906 85 F HN 0.144 nan 8.300 nan 0.000 0.654 86 A N 4.217 126.073 122.820 -1.607 0.000 2.520 86 A HA 0.388 4.706 4.320 -0.003 0.000 0.245 86 A C -2.140 175.152 177.584 -0.487 0.000 1.072 86 A CA -0.905 50.479 52.037 -1.089 0.000 0.761 86 A CB -0.863 17.527 19.000 -1.018 0.000 1.004 86 A HN 0.279 nan 8.150 nan 0.000 0.499 87 P HA 0.080 nan 4.420 nan 0.000 0.230 87 P C -0.433 176.790 177.300 -0.129 0.000 1.791 87 P CA -0.047 62.953 63.100 -0.166 0.000 1.020 87 P CB 0.414 32.053 31.700 -0.102 0.000 1.977 88 D N 0.932 121.249 120.400 -0.139 0.000 2.087 88 D HA -0.074 4.564 4.640 -0.003 0.000 0.201 88 D C 1.334 177.600 176.300 -0.058 0.000 0.980 88 D CA 1.423 55.366 54.000 -0.095 0.000 0.849 88 D CB -0.340 40.404 40.800 -0.094 0.000 1.001 88 D HN 0.351 nan 8.370 nan 0.000 0.452 89 Q N 0.453 120.225 119.800 -0.046 0.000 2.274 89 Q HA 0.689 5.028 4.340 -0.003 0.000 0.260 89 Q C -0.668 175.304 176.000 -0.046 0.000 0.974 89 Q CA -0.501 55.280 55.803 -0.037 0.000 0.876 89 Q CB 1.303 30.033 28.738 -0.014 0.000 1.297 89 Q HN 0.237 nan 8.270 nan 0.000 0.446 90 L N 1.758 122.935 121.223 -0.076 0.000 2.386 90 L HA 0.657 4.995 4.340 -0.003 0.000 0.271 90 L C -0.643 176.159 176.870 -0.115 0.000 0.993 90 L CA -0.853 53.936 54.840 -0.084 0.000 0.819 90 L CB 2.247 44.247 42.059 -0.099 0.000 1.294 90 L HN 0.713 nan 8.230 nan 0.000 0.414 91 I N 3.975 124.517 120.570 -0.047 0.000 2.339 91 I HA 0.412 4.581 4.170 -0.003 0.000 0.290 91 I C -0.419 175.707 176.117 0.014 0.000 0.994 91 I CA -0.282 61.008 61.300 -0.016 0.000 1.191 91 I CB 1.492 39.523 38.000 0.052 0.000 1.343 91 I HN 0.385 nan 8.210 nan 0.000 0.458 92 I N 5.817 126.389 120.570 0.003 0.000 2.377 92 I HA 0.674 4.842 4.170 -0.003 0.000 0.293 92 I C 0.041 176.228 176.117 0.117 0.000 0.987 92 I CA -0.386 60.967 61.300 0.089 0.000 1.185 92 I CB 1.783 39.880 38.000 0.162 0.000 1.341 92 I HN 0.621 nan 8.210 nan 0.000 0.455 93 A N 5.072 127.953 122.820 0.102 0.000 2.435 93 A HA 0.888 5.206 4.320 -0.003 0.000 0.304 93 A C -1.235 176.465 177.584 0.193 0.000 1.064 93 A CA -0.459 51.562 52.037 -0.027 0.000 0.727 93 A CB 1.291 20.219 19.000 -0.119 0.000 1.284 93 A HN 0.907 nan 8.150 nan 0.000 0.415 94 H N -1.646 117.465 119.070 0.069 0.000 3.016 94 H HA 0.831 5.385 4.556 -0.003 0.000 0.362 94 H C -1.520 173.771 175.328 -0.062 0.000 1.233 94 H CA -1.177 54.949 56.048 0.130 0.000 1.124 94 H CB 1.450 31.317 29.762 0.176 0.000 1.850 94 H HN 0.965 nan 8.280 nan 0.000 0.549 95 V N 0.468 120.474 119.914 0.154 0.000 2.971 95 V HA 0.915 5.034 4.120 -0.003 0.000 0.309 95 V C -1.330 174.933 176.094 0.281 0.000 1.130 95 V CA -0.003 62.330 62.300 0.056 0.000 0.964 95 V CB 1.513 33.170 31.823 -0.278 0.000 1.029 95 V HN 1.457 nan 8.190 nan 0.000 0.427 96 A N 4.969 127.951 122.820 0.270 0.000 2.572 96 A HA 0.891 5.209 4.320 -0.003 0.000 0.295 96 A C -2.025 175.596 177.584 0.061 0.000 1.072 96 A CA -0.566 51.621 52.037 0.250 0.000 0.691 96 A CB 1.883 20.974 19.000 0.153 0.000 1.291 96 A HN 1.379 nan 8.150 nan 0.000 0.404 97 L N 1.136 122.272 121.223 -0.144 0.000 2.356 97 L HA 0.706 5.044 4.340 -0.003 0.000 0.277 97 L C -0.546 176.208 176.870 -0.193 0.000 0.996 97 L CA 0.158 54.802 54.840 -0.326 0.000 0.822 97 L CB 2.097 43.626 42.059 -0.884 0.000 1.256 97 L HN 0.524 nan 8.230 nan 0.000 0.413 98 S N 3.510 119.106 115.700 -0.173 0.000 2.448 98 S HA 0.411 4.879 4.470 -0.003 0.000 0.320 98 S C -1.005 173.472 174.600 -0.205 0.000 1.071 98 S CA -0.499 57.574 58.200 -0.213 0.000 1.113 98 S CB 0.634 63.649 63.200 -0.308 0.000 0.972 98 S HN 0.588 nan 8.310 nan 0.000 0.465 99 D N 3.608 123.912 120.400 -0.161 0.000 2.425 99 D HA 0.349 4.987 4.640 -0.003 0.000 0.240 99 D C -1.687 174.550 176.300 -0.104 0.000 1.080 99 D CA -2.326 51.602 54.000 -0.121 0.000 0.836 99 D CB 1.816 42.562 40.800 -0.090 0.000 1.125 99 D HN 0.131 nan 8.370 nan 0.000 0.525 100 P HA -0.073 nan 4.420 nan 0.000 0.222 100 P C 1.011 178.283 177.300 -0.046 0.000 1.147 100 P CA 0.575 63.631 63.100 -0.073 0.000 0.790 100 P CB 0.233 31.904 31.700 -0.050 0.000 0.780 101 A N -0.118 122.681 122.820 -0.034 0.000 2.015 101 A HA -0.105 4.213 4.320 -0.003 0.000 0.219 101 A C 2.197 179.770 177.584 -0.019 0.000 1.163 101 A CA 1.120 53.146 52.037 -0.019 0.000 0.646 101 A CB -1.000 17.993 19.000 -0.011 0.000 0.806 101 A HN 0.079 nan 8.150 nan 0.000 0.448 102 I N -1.942 118.610 120.570 -0.030 0.000 2.494 102 I HA 0.084 4.252 4.170 -0.003 0.000 0.250 102 I C 2.103 178.205 176.117 -0.025 0.000 1.112 102 I CA 1.545 62.832 61.300 -0.021 0.000 1.438 102 I CB -1.371 36.615 38.000 -0.023 0.000 1.111 102 I HN 0.493 nan 8.210 nan 0.000 0.431 103 G N 2.220 110.989 108.800 -0.052 0.000 2.176 103 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.253 103 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.253 103 G C 0.337 175.190 174.900 -0.079 0.000 0.979 103 G CA 0.609 45.671 45.100 -0.063 0.000 0.641 103 G HN 0.559 nan 8.290 nan 0.000 0.530 104 K N -0.453 119.910 120.400 -0.062 0.000 2.536 104 K HA 0.766 5.084 4.320 -0.003 0.000 0.269 104 K C -0.025 176.546 176.600 -0.048 0.000 0.965 104 K CA -1.374 54.878 56.287 -0.058 0.000 0.860 104 K CB 1.385 33.897 32.500 0.021 0.000 1.423 104 K HN 0.101 nan 8.250 nan 0.000 0.438 105 L N 2.092 123.287 121.223 -0.048 0.000 2.485 105 L HA 0.032 4.371 4.340 -0.003 0.000 0.275 105 L C 0.131 177.085 176.870 0.140 0.000 1.207 105 L CA 0.111 54.959 54.840 0.013 0.000 0.855 105 L CB 0.253 42.324 42.059 0.019 0.000 1.114 105 L HN 0.570 nan 8.230 nan 0.000 0.485 106 Q N 2.347 122.219 119.800 0.121 0.000 2.257 106 Q HA 0.404 4.742 4.340 -0.003 0.000 0.255 106 Q C -0.952 175.287 176.000 0.399 0.000 0.920 106 Q CA -0.487 55.448 55.803 0.221 0.000 0.927 106 Q CB 1.597 30.480 28.738 0.241 0.000 1.229 106 Q HN 0.632 nan 8.270 nan 0.000 0.433 107 H N -1.262 117.968 119.070 0.266 0.000 2.990 107 H HA 0.732 5.287 4.556 -0.003 0.000 0.336 107 H C -1.674 173.750 175.328 0.161 0.000 1.306 107 H CA -0.994 55.196 56.048 0.236 0.000 1.118 107 H CB 2.066 31.911 29.762 0.139 0.000 1.856 107 H HN 0.415 nan 8.280 nan 0.000 0.538 108 D N 0.060 120.625 120.400 0.274 0.000 2.654 108 D HA 0.226 4.865 4.640 -0.003 0.000 0.231 108 D C -1.530 175.057 176.300 0.478 0.000 1.239 108 D CA -0.463 53.696 54.000 0.265 0.000 0.790 108 D CB 2.261 43.178 40.800 0.196 0.000 1.480 108 D HN 0.754 nan 8.370 nan 0.000 0.442 109 Q N 1.253 121.311 119.800 0.430 0.000 2.309 109 Q HA 0.562 4.900 4.340 -0.003 0.000 0.273 109 Q C -1.356 174.728 176.000 0.141 0.000 1.040 109 Q CA -0.781 55.255 55.803 0.388 0.000 0.834 109 Q CB 2.320 31.253 28.738 0.326 0.000 1.345 109 Q HN 0.365 nan 8.270 nan 0.000 0.414 110 K N 1.609 122.028 120.400 0.033 0.000 2.482 110 K HA 0.775 5.093 4.320 -0.003 0.000 0.257 110 K C -1.089 175.498 176.600 -0.021 0.000 0.969 110 K CA -0.841 55.358 56.287 -0.147 0.000 0.842 110 K CB 2.812 34.987 32.500 -0.541 0.000 1.359 110 K HN 0.703 nan 8.250 nan 0.000 0.441 111 I N 0.400 120.959 120.570 -0.017 0.000 2.752 111 I HA 0.669 4.837 4.170 -0.003 0.000 0.295 111 I C -1.972 174.162 176.117 0.028 0.000 1.219 111 I CA -0.449 60.864 61.300 0.021 0.000 1.030 111 I CB 1.947 39.972 38.000 0.042 0.000 1.259 111 I HN 0.799 nan 8.210 nan 0.000 0.423 112 A N 6.740 129.588 122.820 0.048 0.000 2.515 112 A HA 0.687 5.005 4.320 -0.003 0.000 0.298 112 A C -1.068 176.547 177.584 0.053 0.000 1.059 112 A CA -0.775 51.314 52.037 0.087 0.000 0.698 112 A CB 1.613 20.742 19.000 0.216 0.000 1.289 112 A HN 0.770 nan 8.150 nan 0.000 0.404 113 R N 0.437 120.955 120.500 0.030 0.000 2.537 113 R HA 0.455 4.793 4.340 -0.003 0.000 0.280 113 R C 0.235 176.576 176.300 0.068 0.000 1.058 113 R CA 0.553 56.656 56.100 0.006 0.000 1.057 113 R CB 0.828 31.094 30.300 -0.058 0.000 0.973 113 R HN 0.837 nan 8.270 nan 0.000 0.438 114 A N 0.941 123.792 122.820 0.050 0.000 2.350 114 A HA 0.662 4.980 4.320 -0.003 0.000 0.318 114 A C 0.842 178.473 177.584 0.077 0.000 1.132 114 A CA -0.073 52.006 52.037 0.071 0.000 0.811 114 A CB 1.528 20.549 19.000 0.036 0.000 1.313 114 A HN 0.762 nan 8.150 nan 0.000 0.454 115 G N -1.381 107.466 108.800 0.079 0.000 2.176 115 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.253 115 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.253 115 G C 0.562 175.535 174.900 0.122 0.000 0.979 115 G CA 1.206 46.352 45.100 0.075 0.000 0.641 115 G HN 1.483 nan 8.290 nan 0.000 0.530 116 F N 0.973 120.922 119.950 -0.001 0.000 2.480 116 F HA 0.465 4.990 4.527 -0.003 0.000 0.280 116 F C 0.523 176.331 175.800 0.014 0.000 1.002 116 F CA 0.870 58.871 58.000 0.001 0.000 1.325 116 F CB 0.731 39.724 39.000 -0.012 0.000 1.134 116 F HN 0.019 nan 8.300 nan 0.000 0.646 117 D N 1.126 121.531 120.400 0.008 0.000 2.432 117 D HA 0.214 4.852 4.640 -0.003 0.000 0.265 117 D C 1.007 177.333 176.300 0.043 0.000 1.160 117 D CA -0.011 53.950 54.000 -0.065 0.000 0.911 117 D CB 0.424 41.256 40.800 0.054 0.000 1.052 117 D HN 0.290 nan 8.370 nan 0.000 0.508 118 L N 1.914 123.128 121.223 -0.016 0.000 2.187 118 L HA -0.143 4.195 4.340 -0.003 0.000 0.213 118 L C 2.293 179.169 176.870 0.009 0.000 1.100 118 L CA 1.213 56.053 54.840 -0.000 0.000 0.765 118 L CB -0.228 41.815 42.059 -0.027 0.000 0.904 118 L HN 0.389 nan 8.230 nan 0.000 0.437 119 A N -0.956 121.874 122.820 0.016 0.000 1.969 119 A HA -0.257 4.061 4.320 -0.003 0.000 0.218 119 A C 2.101 179.720 177.584 0.059 0.000 1.169 119 A CA 1.355 53.407 52.037 0.024 0.000 0.635 119 A CB -0.563 18.451 19.000 0.023 0.000 0.810 119 A HN 0.457 nan 8.150 nan 0.000 0.445 120 Y N -0.492 119.801 120.300 -0.011 0.000 2.201 120 Y HA 0.403 4.952 4.550 -0.002 0.000 0.292 120 Y C 0.921 176.820 175.900 -0.002 0.000 1.119 120 Y CA 0.869 58.970 58.100 0.001 0.000 1.127 120 Y CB -0.015 38.459 38.460 0.024 0.000 1.019 120 Y HN 0.346 nan 8.280 nan 0.000 0.514 121 A N 0.344 123.250 122.820 0.143 0.000 2.459 121 A HA 0.780 5.098 4.320 -0.003 0.000 0.296 121 A C -1.240 176.364 177.584 0.033 0.000 1.039 121 A CA -0.753 51.312 52.037 0.047 0.000 0.698 121 A CB 1.242 20.322 19.000 0.134 0.000 1.261 121 A HN 0.407 nan 8.150 nan 0.000 0.405 122 R N -0.424 120.052 120.500 -0.039 0.000 2.664 122 R HA 0.765 5.103 4.340 -0.003 0.000 0.266 122 R C -1.169 175.052 176.300 -0.133 0.000 1.046 122 R CA -0.387 55.680 56.100 -0.055 0.000 0.885 122 R CB 1.330 31.601 30.300 -0.050 0.000 1.254 122 R HN 0.801 nan 8.270 nan 0.000 0.465 123 T N -0.606 113.887 114.554 -0.102 0.000 2.815 123 T HA 0.739 5.087 4.350 -0.003 0.000 0.289 123 T C 0.049 174.726 174.700 -0.037 0.000 1.000 123 T CA -0.311 61.704 62.100 -0.143 0.000 0.958 123 T CB 1.530 70.355 68.868 -0.071 0.000 0.944 123 T HN 0.834 nan 8.240 nan 0.000 0.442 124 G N 2.064 110.832 108.800 -0.052 0.000 3.211 124 G HA2 0.397 4.355 3.960 -0.003 0.000 0.262 124 G HA3 0.397 4.355 3.960 -0.003 0.000 0.262 124 G C 0.503 175.402 174.900 -0.002 0.000 1.352 124 G CA -0.917 44.168 45.100 -0.025 0.000 1.004 124 G HN 0.501 nan 8.290 nan 0.000 0.559 125 N N -0.284 118.408 118.700 -0.012 0.000 2.149 125 N HA -0.131 4.608 4.740 -0.003 0.000 0.188 125 N C 2.044 177.572 175.510 0.030 0.000 1.019 125 N CA 2.188 55.237 53.050 -0.002 0.000 0.857 125 N CB -0.031 38.449 38.487 -0.012 0.000 0.997 125 N HN 0.633 nan 8.380 nan 0.000 0.426 126 T N -3.572 110.985 114.554 0.006 0.000 2.969 126 T HA 0.119 4.468 4.350 -0.003 0.000 0.258 126 T C -0.070 174.611 174.700 -0.032 0.000 0.962 126 T CA -0.297 61.801 62.100 -0.004 0.000 0.903 126 T CB 0.514 69.359 68.868 -0.038 0.000 1.177 126 T HN 0.166 nan 8.240 nan 0.000 0.511 127 D N 0.135 120.497 120.400 -0.064 0.000 2.610 127 D HA 0.622 5.260 4.640 -0.003 0.000 0.271 127 D C -1.430 174.723 176.300 -0.245 0.000 1.174 127 D CA -1.003 52.919 54.000 -0.131 0.000 0.949 127 D CB 1.514 42.233 40.800 -0.135 0.000 1.430 127 D HN 0.048 nan 8.370 nan 0.000 0.467 128 V N -0.404 119.272 119.914 -0.396 0.000 2.588 128 V HA 0.627 4.746 4.120 -0.003 0.000 0.304 128 V C -0.679 175.073 176.094 -0.571 0.000 1.042 128 V CA -0.706 61.183 62.300 -0.684 0.000 0.877 128 V CB 1.631 32.676 31.823 -1.297 0.000 0.996 128 V HN 0.706 nan 8.190 nan 0.000 0.425 129 K N 4.385 124.557 120.400 -0.380 0.000 2.501 129 K HA 0.724 5.042 4.320 -0.003 0.000 0.252 129 K C -2.155 174.415 176.600 -0.050 0.000 0.934 129 K CA -0.667 55.519 56.287 -0.168 0.000 0.797 129 K CB 2.459 34.882 32.500 -0.128 0.000 1.270 129 K HN 0.631 nan 8.250 nan 0.000 0.431 130 L N 4.626 125.887 121.223 0.063 0.000 2.504 130 L HA 0.252 4.590 4.340 -0.003 0.000 0.265 130 L C -0.517 176.168 176.870 -0.307 0.000 0.975 130 L CA -0.153 54.658 54.840 -0.048 0.000 0.864 130 L CB 1.127 43.277 42.059 0.152 0.000 1.212 130 L HN 1.100 nan 8.230 nan 0.000 0.416 131 D N 2.024 121.970 120.400 -0.756 0.000 3.845 131 D HA -0.312 4.326 4.640 -0.003 0.000 0.144 131 D C 0.516 176.577 176.300 -0.398 0.000 0.889 131 D CA 2.148 55.600 54.000 -0.914 0.000 1.096 131 D CB -0.204 40.205 40.800 -0.651 0.000 0.515 131 D HN 0.700 nan 8.370 nan 0.000 0.525 132 D N -1.016 119.250 120.400 -0.223 0.000 2.348 132 D HA 0.051 4.690 4.640 -0.003 0.000 0.211 132 D C 0.129 176.546 176.300 0.195 0.000 0.998 132 D CA 0.084 54.076 54.000 -0.014 0.000 0.873 132 D CB -0.208 40.612 40.800 0.033 0.000 0.925 132 D HN 0.239 nan 8.370 nan 0.000 0.524 133 W N 1.441 122.728 121.300 -0.022 0.000 2.303 133 W HA 0.423 5.082 4.660 -0.002 0.000 0.318 133 W C 0.477 177.080 176.519 0.140 0.000 1.362 133 W CA -0.789 56.610 57.345 0.091 0.000 1.234 133 W CB -0.153 29.392 29.460 0.141 0.000 1.248 133 W HN -0.230 nan 8.180 nan 0.000 0.546 134 I N 3.981 124.754 120.570 0.339 0.000 2.752 134 I HA 0.467 4.635 4.170 -0.003 0.000 0.295 134 I C -1.936 174.282 176.117 0.168 0.000 1.219 134 I CA -1.082 60.300 61.300 0.137 0.000 1.030 134 I CB 1.874 39.899 38.000 0.042 0.000 1.259 134 I HN 0.143 nan 8.210 nan 0.000 0.423 135 F N 7.634 127.474 119.950 -0.184 0.000 2.671 135 F HA 0.669 5.194 4.527 -0.003 0.000 0.332 135 F C -1.834 173.905 175.800 -0.102 0.000 1.189 135 F CA -0.422 57.510 58.000 -0.113 0.000 0.988 135 F CB 1.402 40.284 39.000 -0.196 0.000 1.258 135 F HN 0.068 nan 8.300 nan 0.000 0.471 136 V N 6.420 126.082 119.914 -0.421 0.000 2.604 136 V HA 0.531 4.649 4.120 -0.003 0.000 0.305 136 V C -0.579 175.337 176.094 -0.296 0.000 1.043 136 V CA -0.901 61.242 62.300 -0.262 0.000 0.888 136 V CB 2.063 33.787 31.823 -0.164 0.000 0.995 136 V HN 0.706 nan 8.190 nan 0.000 0.429 137 R N 3.412 123.783 120.500 -0.216 0.000 2.229 137 R HA 0.385 4.724 4.340 -0.003 0.000 0.332 137 R C -0.243 175.873 176.300 -0.308 0.000 0.989 137 R CA -0.529 55.331 56.100 -0.399 0.000 0.842 137 R CB 0.838 30.893 30.300 -0.409 0.000 1.119 137 R HN 0.692 nan 8.270 nan 0.000 0.456 138 E N 1.633 121.638 120.200 -0.325 0.000 2.371 138 E HA -0.017 4.332 4.350 -0.003 0.000 0.257 138 E C 1.088 177.557 176.600 -0.217 0.000 1.134 138 E CA 0.305 56.576 56.400 -0.216 0.000 0.919 138 E CB 1.056 30.648 29.700 -0.179 0.000 1.025 138 E HN 0.768 nan 8.360 nan 0.000 0.438 139 T N -1.710 112.758 114.554 -0.144 0.000 2.833 139 T HA -0.199 4.149 4.350 -0.003 0.000 0.269 139 T C 0.961 175.583 174.700 -0.130 0.000 1.054 139 T CA 1.445 63.475 62.100 -0.116 0.000 1.135 139 T CB -0.167 68.658 68.868 -0.071 0.000 0.869 139 T HN 0.440 nan 8.240 nan 0.000 0.466 140 D N 1.123 121.442 120.400 -0.135 0.000 2.363 140 D HA 0.207 4.845 4.640 -0.003 0.000 0.226 140 D C 1.686 177.877 176.300 -0.183 0.000 1.020 140 D CA 0.751 54.675 54.000 -0.127 0.000 0.892 140 D CB -0.769 39.976 40.800 -0.092 0.000 0.900 140 D HN 0.669 nan 8.370 nan 0.000 0.531 141 G N -0.025 108.595 108.800 -0.300 0.000 2.232 141 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.226 141 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.226 141 G C 0.306 174.900 174.900 -0.509 0.000 0.996 141 G CA -0.166 44.673 45.100 -0.436 0.000 0.626 141 G HN 0.456 nan 8.290 nan 0.000 0.509 142 R N -0.005 120.287 120.500 -0.347 0.000 2.438 142 R HA 0.519 4.857 4.340 -0.003 0.000 0.287 142 R C -0.534 175.535 176.300 -0.385 0.000 1.077 142 R CA -0.273 55.673 56.100 -0.256 0.000 1.034 142 R CB 0.457 30.690 30.300 -0.111 0.000 0.993 142 R HN 0.292 nan 8.270 nan 0.000 0.459 143 Y N 1.288 121.519 120.300 -0.115 0.000 2.310 143 Y HA 0.331 4.880 4.550 -0.003 0.000 0.326 143 Y C 0.623 176.423 175.900 -0.166 0.000 1.151 143 Y CA -0.445 57.511 58.100 -0.240 0.000 1.195 143 Y CB 1.204 39.489 38.460 -0.291 0.000 1.210 143 Y HN 0.255 nan 8.280 nan 0.000 0.483 144 R N 1.089 121.539 120.500 -0.083 0.000 2.534 144 R HA 0.540 4.878 4.340 -0.003 0.000 0.301 144 R C -0.894 175.390 176.300 -0.028 0.000 0.961 144 R CA -0.677 55.410 56.100 -0.021 0.000 0.871 144 R CB 2.073 32.349 30.300 -0.040 0.000 1.170 144 R HN 0.619 nan 8.270 nan 0.000 0.446 145 T N 1.706 116.312 114.554 0.086 0.000 2.893 145 T HA 0.490 4.839 4.350 -0.003 0.000 0.293 145 T C -1.355 173.365 174.700 0.033 0.000 1.027 145 T CA -0.791 61.392 62.100 0.138 0.000 0.988 145 T CB 1.102 70.195 68.868 0.375 0.000 1.043 145 T HN 0.586 nan 8.240 nan 0.000 0.461 146 R N 4.612 125.131 120.500 0.031 0.000 2.502 146 R HA 0.606 4.945 4.340 -0.003 0.000 0.300 146 R C -1.439 174.835 176.300 -0.042 0.000 0.984 146 R CA -0.669 55.410 56.100 -0.035 0.000 0.882 146 R CB 0.697 30.997 30.300 -0.001 0.000 1.180 146 R HN 0.476 nan 8.270 nan 0.000 0.444 147 I N 4.271 124.727 120.570 -0.190 0.000 2.466 147 I HA 0.203 4.371 4.170 -0.003 0.000 0.279 147 I C -0.502 175.441 176.117 -0.290 0.000 1.033 147 I CA -0.399 60.659 61.300 -0.403 0.000 1.123 147 I CB 1.513 39.138 38.000 -0.625 0.000 1.237 147 I HN 0.774 nan 8.210 nan 0.000 0.460 148 E N 5.223 125.389 120.200 -0.057 0.000 1.963 148 E HA 0.570 4.918 4.350 -0.003 0.000 0.274 148 E C -0.322 176.334 176.600 0.092 0.000 1.061 148 E CA -0.283 56.120 56.400 0.004 0.000 0.847 148 E CB 0.911 30.656 29.700 0.076 0.000 1.083 148 E HN 0.735 nan 8.360 nan 0.000 0.402 149 A N 3.712 126.386 122.820 -0.244 0.000 2.239 149 A HA 0.205 4.524 4.320 -0.003 0.000 0.303 149 A C 0.942 178.355 177.584 -0.285 0.000 1.114 149 A CA -0.462 51.380 52.037 -0.325 0.000 0.871 149 A CB 0.841 19.215 19.000 -1.044 0.000 1.201 149 A HN 0.745 nan 8.150 nan 0.000 0.506 150 E N -0.258 119.809 120.200 -0.221 0.000 2.058 150 E HA -0.162 4.186 4.350 -0.003 0.000 0.194 150 E C 0.597 177.124 176.600 -0.121 0.000 0.997 150 E CA 2.235 58.560 56.400 -0.126 0.000 0.801 150 E CB 0.045 29.694 29.700 -0.085 0.000 0.746 150 E HN 0.635 nan 8.360 nan 0.000 0.450 151 D N -1.436 118.869 120.400 -0.159 0.000 2.379 151 D HA 0.133 4.771 4.640 -0.003 0.000 0.208 151 D C -0.256 176.135 176.300 0.151 0.000 1.065 151 D CA 0.178 54.197 54.000 0.031 0.000 0.848 151 D CB 0.446 41.346 40.800 0.167 0.000 0.949 151 D HN 0.176 nan 8.370 nan 0.000 0.509 152 F N -1.741 118.200 119.950 -0.016 0.000 2.719 152 F HA 0.513 5.038 4.527 -0.003 0.000 0.309 152 F C -1.197 174.566 175.800 -0.061 0.000 1.138 152 F CA -1.127 56.852 58.000 -0.035 0.000 0.943 152 F CB 0.939 39.914 39.000 -0.042 0.000 1.304 152 F HN -0.449 nan 8.300 nan 0.000 0.445 153 T N 3.332 117.965 114.554 0.132 0.000 2.824 153 T HA 0.651 4.999 4.350 -0.003 0.000 0.282 153 T C -0.735 173.948 174.700 -0.029 0.000 0.993 153 T CA -0.592 61.510 62.100 0.002 0.000 0.967 153 T CB 1.428 70.279 68.868 -0.027 0.000 0.960 153 T HN 0.642 nan 8.240 nan 0.000 0.441 154 L N 3.202 124.305 121.223 -0.200 0.000 2.282 154 L HA 0.556 4.894 4.340 -0.003 0.000 0.288 154 L C 0.046 176.562 176.870 -0.590 0.000 1.033 154 L CA -0.683 53.764 54.840 -0.656 0.000 0.807 154 L CB 1.098 42.558 42.059 -0.999 0.000 1.209 154 L HN 0.625 nan 8.230 nan 0.000 0.423 155 T N 2.981 117.241 114.554 -0.490 0.000 3.068 155 T HA 0.546 4.894 4.350 -0.003 0.000 0.364 155 T C -0.706 174.032 174.700 0.064 0.000 1.161 155 T CA -0.360 61.631 62.100 -0.181 0.000 1.155 155 T CB 0.148 68.990 68.868 -0.044 0.000 1.060 155 T HN 0.073 nan 8.240 nan 0.000 0.513 156 F N 1.676 121.610 119.950 -0.025 0.000 2.561 156 F HA 0.672 5.198 4.527 -0.003 0.000 0.321 156 F C 0.129 175.943 175.800 0.023 0.000 1.065 156 F CA -2.342 55.643 58.000 -0.023 0.000 0.934 156 F CB 1.200 40.160 39.000 -0.067 0.000 1.215 156 F HN 0.301 nan 8.300 nan 0.000 0.471 157 I N 3.419 124.122 120.570 0.221 0.000 2.378 157 I HA 0.375 4.543 4.170 -0.003 0.000 0.291 157 I C -1.015 175.198 176.117 0.160 0.000 0.992 157 I CA -0.548 60.840 61.300 0.146 0.000 1.154 157 I CB 1.512 39.560 38.000 0.080 0.000 1.315 157 I HN 0.238 nan 8.210 nan 0.000 0.448 158 L N 5.934 127.284 121.223 0.212 0.000 2.298 158 L HA 0.513 4.851 4.340 -0.003 0.000 0.284 158 L C -0.471 176.528 176.870 0.216 0.000 1.013 158 L CA -0.448 54.538 54.840 0.243 0.000 0.824 158 L CB 1.292 43.561 42.059 0.350 0.000 1.221 158 L HN 0.509 nan 8.230 nan 0.000 0.418 159 T N 3.370 118.011 114.554 0.144 0.000 2.770 159 T HA 0.382 4.730 4.350 -0.003 0.000 0.283 159 T C -2.454 172.308 174.700 0.103 0.000 0.988 159 T CA -1.445 60.710 62.100 0.091 0.000 0.957 159 T CB 1.679 70.578 68.868 0.052 0.000 0.930 159 T HN 0.261 nan 8.240 nan 0.000 0.443 160 P HA 0.121 nan 4.420 nan 0.000 0.269 160 P C 0.406 177.742 177.300 0.059 0.000 1.215 160 P CA -0.131 63.021 63.100 0.086 0.000 0.780 160 P CB 0.587 32.324 31.700 0.061 0.000 0.898 161 S N -0.215 115.524 115.700 0.065 0.000 2.628 161 S HA 0.169 4.638 4.470 -0.003 0.000 0.246 161 S C 0.285 174.898 174.600 0.021 0.000 1.062 161 S CA -0.216 58.010 58.200 0.043 0.000 1.028 161 S CB 0.056 63.290 63.200 0.056 0.000 0.985 161 S HN 0.446 nan 8.310 nan 0.000 0.551 162 Q N 1.010 120.827 119.800 0.028 0.000 2.496 162 Q HA 0.603 4.941 4.340 -0.003 0.000 0.286 162 Q C -3.039 172.966 176.000 0.009 0.000 1.103 162 Q CA -2.431 53.377 55.803 0.007 0.000 0.813 162 Q CB 0.663 29.402 28.738 0.001 0.000 1.444 162 Q HN 0.107 nan 8.270 nan 0.000 0.443 163 P HA 0.050 nan 4.420 nan 0.000 0.272 163 P C -0.660 176.627 177.300 -0.022 0.000 1.223 163 P CA -0.428 62.664 63.100 -0.013 0.000 0.784 163 P CB 0.227 31.916 31.700 -0.018 0.000 0.923 167 Q N 0.976 120.853 119.800 0.127 0.000 2.204 167 Q HA 0.691 5.029 4.340 -0.003 0.000 0.254 167 Q C 0.697 176.743 176.000 0.077 0.000 0.981 167 Q CA 0.291 56.133 55.803 0.064 0.000 0.897 167 Q CB 1.959 30.531 28.738 -0.276 0.000 1.273 167 Q HN 0.832 nan 8.270 nan 0.000 0.464 168 G N 1.734 110.604 108.800 0.116 0.000 2.594 168 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.297 168 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.297 168 G C -0.572 174.445 174.900 0.196 0.000 1.273 168 G CA -0.049 45.145 45.100 0.155 0.000 0.974 168 G HN 0.574 nan 8.290 nan 0.000 0.552 169 E N 2.414 122.750 120.200 0.226 0.000 1.963 169 E HA 0.314 4.662 4.350 -0.003 0.000 0.274 169 E C 0.623 177.350 176.600 0.213 0.000 1.061 169 E CA -0.069 56.457 56.400 0.211 0.000 0.847 169 E CB -0.350 29.487 29.700 0.229 0.000 1.083 169 E HN 0.572 nan 8.360 nan 0.000 0.402 170 N N 2.150 120.948 118.700 0.163 0.000 2.721 170 N HA -0.298 4.440 4.740 -0.003 0.000 0.249 170 N C 0.816 176.442 175.510 0.193 0.000 1.072 170 N CA 0.640 53.782 53.050 0.154 0.000 0.710 170 N CB -0.663 37.898 38.487 0.124 0.000 0.993 170 N HN 0.830 nan 8.380 nan 0.000 0.547 171 G N -1.016 107.908 108.800 0.207 0.000 2.254 171 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.225 171 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.225 171 G C -0.012 175.029 174.900 0.234 0.000 1.003 171 G CA -0.014 45.221 45.100 0.225 0.000 0.622 171 G HN 0.456 nan 8.290 nan 0.000 0.507 172 F N 3.583 123.602 119.950 0.114 0.000 2.434 172 F HA 0.616 5.141 4.527 -0.003 0.000 0.358 172 F C 0.554 176.334 175.800 -0.034 0.000 1.136 172 F CA -0.290 57.720 58.000 0.017 0.000 1.157 172 F CB 0.922 39.948 39.000 0.043 0.000 1.167 172 F HN 0.344 nan 8.300 nan 0.000 0.539 173 S N 7.249 122.566 115.700 -0.638 0.000 2.478 173 S HA 0.602 5.070 4.470 -0.003 0.000 0.312 173 S C -0.579 173.654 174.600 -0.612 0.000 1.094 173 S CA -0.953 56.960 58.200 -0.479 0.000 1.081 173 S CB 1.108 64.129 63.200 -0.298 0.000 1.007 173 S HN 0.756 nan 8.310 nan 0.000 0.475 174 R N 2.322 122.584 120.500 -0.397 0.000 2.410 174 R HA 0.398 4.736 4.340 -0.003 0.000 0.288 174 R C 0.620 176.746 176.300 -0.289 0.000 1.051 174 R CA -0.494 55.362 56.100 -0.407 0.000 1.021 174 R CB 0.989 31.120 30.300 -0.281 0.000 1.032 174 R HN 0.876 nan 8.270 nan 0.000 0.481 175 K N 0.067 120.173 120.400 -0.490 0.000 2.483 175 K HA 0.299 4.617 4.320 -0.003 0.000 0.206 175 K C 0.211 176.542 176.600 -0.449 0.000 1.086 175 K CA -0.394 55.727 56.287 -0.276 0.000 1.052 175 K CB 1.455 33.795 32.500 -0.268 0.000 0.904 175 K HN 0.652 nan 8.250 nan 0.000 0.557 176 G N 1.371 109.611 108.800 -0.933 0.000 2.550 176 G HA2 0.281 4.239 3.960 -0.003 0.000 0.293 176 G HA3 0.281 4.239 3.960 -0.003 0.000 0.293 176 G C -2.758 171.554 174.900 -0.980 0.000 1.402 176 G CA -0.949 43.754 45.100 -0.663 0.000 0.784 176 G HN -0.231 nan 8.290 nan 0.000 0.482 177 P HA 0.099 nan 4.420 nan 0.000 0.219 177 P C 1.386 178.578 177.300 -0.181 0.000 1.150 177 P CA 1.091 64.062 63.100 -0.216 0.000 0.814 177 P CB -0.006 31.742 31.700 0.079 0.000 0.787 178 G N 0.056 108.759 108.800 -0.162 0.000 2.484 178 G HA2 0.161 4.120 3.960 -0.003 0.000 0.235 178 G HA3 0.161 4.120 3.960 -0.003 0.000 0.235 178 G C 1.353 176.180 174.900 -0.121 0.000 1.282 178 G CA 0.270 45.306 45.100 -0.107 0.000 0.857 178 G HN 0.231 nan 8.290 nan 0.000 0.571 179 A N 3.482 126.267 122.820 -0.058 0.000 1.851 179 A HA -0.045 4.273 4.320 -0.003 0.000 0.216 179 A C 0.922 178.483 177.584 -0.038 0.000 1.195 179 A CA 1.932 53.952 52.037 -0.029 0.000 0.622 179 A CB -1.188 17.809 19.000 -0.005 0.000 0.831 179 A HN 0.587 nan 8.150 nan 0.000 0.444 180 P HA -0.075 nan 4.420 nan 0.000 0.231 180 P C -0.126 177.109 177.300 -0.109 0.000 1.158 180 P CA 0.603 63.671 63.100 -0.053 0.000 0.763 180 P CB -0.053 31.627 31.700 -0.034 0.000 0.805 181 Q N 0.537 120.241 119.800 -0.160 0.000 3.006 181 Q HA 0.529 4.867 4.340 -0.003 0.000 0.260 181 Q C 0.015 175.812 176.000 -0.338 0.000 1.356 181 Q CA -0.098 55.565 55.803 -0.232 0.000 1.070 181 Q CB 0.594 29.177 28.738 -0.258 0.000 1.507 181 Q HN 0.159 nan 8.270 nan 0.000 0.568 182 A N 0.423 123.037 122.820 -0.344 0.000 2.594 182 A HA 0.859 5.177 4.320 -0.003 0.000 0.291 182 A C -0.745 176.527 177.584 -0.520 0.000 1.105 182 A CA -0.492 51.227 52.037 -0.530 0.000 0.694 182 A CB 1.797 20.373 19.000 -0.706 0.000 1.291 182 A HN 0.300 nan 8.150 nan 0.000 0.410 183 S N -0.978 114.332 115.700 -0.651 0.000 2.627 183 S HA 0.710 5.178 4.470 -0.003 0.000 0.283 183 S C -1.705 172.403 174.600 -0.821 0.000 1.127 183 S CA -0.300 57.500 58.200 -0.666 0.000 0.863 183 S CB 0.896 63.759 63.200 -0.561 0.000 1.121 183 S HN 0.476 nan 8.310 nan 0.000 0.479 184 Y N 1.304 121.079 120.300 -0.875 0.000 2.310 184 Y HA 0.620 5.168 4.550 -0.003 0.000 0.326 184 Y C -0.478 174.854 175.900 -0.946 0.000 1.151 184 Y CA -0.347 57.144 58.100 -1.014 0.000 1.195 184 Y CB 0.721 38.132 38.460 -1.749 0.000 1.210 184 Y HN 0.568 nan 8.280 nan 0.000 0.483 185 Y N 4.602 124.656 120.300 -0.410 0.000 2.348 185 Y HA 0.349 4.897 4.550 -0.003 0.000 0.321 185 Y C -1.687 174.267 175.900 0.090 0.000 1.163 185 Y CA -2.019 55.951 58.100 -0.216 0.000 1.070 185 Y CB 0.605 38.923 38.460 -0.237 0.000 1.250 185 Y HN 0.614 nan 8.280 nan 0.000 0.425 186 Y N 0.743 121.322 120.300 0.465 0.000 2.677 186 Y HA 0.940 5.488 4.550 -0.003 0.000 0.334 186 Y C -1.278 174.835 175.900 0.354 0.000 1.154 186 Y CA -1.341 56.949 58.100 0.317 0.000 1.070 186 Y CB 1.625 40.257 38.460 0.286 0.000 1.294 186 Y HN 0.303 nan 8.280 nan 0.000 0.475 187 S N 0.134 116.023 115.700 0.316 0.000 2.564 187 S HA 0.418 4.886 4.470 -0.003 0.000 0.274 187 S C -1.614 172.984 174.600 -0.003 0.000 1.124 187 S CA -1.143 57.105 58.200 0.080 0.000 0.869 187 S CB 1.889 65.078 63.200 -0.018 0.000 1.105 187 S HN 0.617 nan 8.310 nan 0.000 0.472 188 E N 2.634 122.734 120.200 -0.166 0.000 2.256 188 E HA 0.288 4.637 4.350 -0.003 0.000 0.243 188 E C -2.627 173.699 176.600 -0.458 0.000 0.925 188 E CA -1.844 54.476 56.400 -0.133 0.000 0.748 188 E CB 1.404 31.185 29.700 0.135 0.000 1.206 188 E HN 0.294 nan 8.360 nan 0.000 0.428 189 P HA 0.060 nan 4.420 nan 0.000 0.276 189 P C -0.092 177.148 177.300 -0.100 0.000 1.252 189 P CA -0.151 62.549 63.100 -0.668 0.000 0.802 189 P CB 0.706 31.995 31.700 -0.685 0.000 1.035 190 H N -1.760 117.311 119.070 0.003 0.000 2.839 190 H HA -0.124 4.431 4.556 -0.003 0.000 0.298 190 H C -0.242 175.122 175.328 0.060 0.000 1.224 190 H CA 0.275 56.356 56.048 0.055 0.000 1.144 190 H CB -1.951 27.828 29.762 0.029 0.000 1.372 190 H HN 0.377 nan 8.280 nan 0.000 0.408 191 L N 1.524 122.826 121.223 0.132 0.000 2.416 191 L HA 0.069 4.407 4.340 -0.003 0.000 0.272 191 L C 0.982 177.943 176.870 0.152 0.000 1.161 191 L CA 0.236 55.167 54.840 0.151 0.000 0.845 191 L CB 0.591 42.753 42.059 0.171 0.000 1.119 191 L HN 0.023 nan 8.230 nan 0.000 0.464 192 Q N 3.237 123.116 119.800 0.131 0.000 2.278 192 Q HA 0.390 4.728 4.340 -0.003 0.000 0.257 192 Q C -0.645 175.405 176.000 0.083 0.000 0.928 192 Q CA -0.454 55.410 55.803 0.103 0.000 0.932 192 Q CB 2.152 30.938 28.738 0.080 0.000 1.221 192 Q HN 0.326 nan 8.270 nan 0.000 0.434 193 V N 2.407 122.349 119.914 0.046 0.000 2.427 193 V HA 0.576 4.695 4.120 -0.003 0.000 0.286 193 V C 0.104 176.144 176.094 -0.089 0.000 1.034 193 V CA -0.386 61.890 62.300 -0.041 0.000 0.893 193 V CB 1.496 33.235 31.823 -0.139 0.000 0.982 193 V HN 0.911 nan 8.190 nan 0.000 0.452 194 S N 2.655 118.305 115.700 -0.083 0.000 2.632 194 S HA 1.040 5.509 4.470 -0.003 0.000 0.289 194 S C -0.107 174.477 174.600 -0.025 0.000 1.115 194 S CA -0.071 58.094 58.200 -0.058 0.000 0.889 194 S CB 2.341 65.542 63.200 0.002 0.000 1.116 194 S HN 1.790 nan 8.310 nan 0.000 0.486 195 G N 0.227 109.042 108.800 0.026 0.000 2.236 195 G HA2 0.252 4.211 3.960 -0.003 0.000 0.231 195 G HA3 0.252 4.211 3.960 -0.003 0.000 0.231 195 G C -1.925 173.065 174.900 0.149 0.000 1.334 195 G CA -0.415 44.770 45.100 0.141 0.000 1.137 195 G HN 1.026 nan 8.290 nan 0.000 0.482 196 I N 0.494 121.210 120.570 0.243 0.000 2.722 196 I HA 0.563 4.731 4.170 -0.003 0.000 0.295 196 I C -0.436 175.801 176.117 0.200 0.000 1.161 196 I CA -0.789 60.610 61.300 0.165 0.000 1.032 196 I CB 2.338 40.391 38.000 0.089 0.000 1.244 196 I HN 0.464 nan 8.210 nan 0.000 0.421 197 I N 4.761 125.425 120.570 0.157 0.000 2.493 197 I HA 0.352 4.520 4.170 -0.003 0.000 0.298 197 I C -0.456 175.701 176.117 0.067 0.000 0.998 197 I CA -0.634 60.727 61.300 0.100 0.000 1.137 197 I CB 1.847 39.910 38.000 0.105 0.000 1.310 197 I HN 0.538 nan 8.210 nan 0.000 0.445 198 N N 6.625 125.361 118.700 0.061 0.000 2.443 198 N HA 0.462 5.201 4.740 -0.003 0.000 0.269 198 N C -1.291 174.271 175.510 0.087 0.000 0.985 198 N CA -0.502 52.583 53.050 0.058 0.000 0.921 198 N CB 1.467 39.978 38.487 0.040 0.000 1.195 198 N HN 0.630 nan 8.380 nan 0.000 0.492 199 R N 2.181 122.725 120.500 0.074 0.000 2.744 199 R HA 0.236 4.574 4.340 -0.003 0.000 0.279 199 R C -0.280 176.055 176.300 0.058 0.000 0.977 199 R CA -0.639 55.512 56.100 0.086 0.000 0.906 199 R CB 1.535 31.877 30.300 0.071 0.000 1.197 199 R HN 0.531 nan 8.270 nan 0.000 0.463 200 Q N 0.613 120.447 119.800 0.056 0.000 2.411 200 Q HA -0.291 4.047 4.340 -0.003 0.000 0.305 200 Q C 0.808 176.827 176.000 0.032 0.000 1.273 200 Q CA 1.218 57.044 55.803 0.039 0.000 0.895 200 Q CB -1.337 27.421 28.738 0.033 0.000 1.198 200 Q HN 1.195 nan 8.270 nan 0.000 0.470 201 G N -1.838 106.981 108.800 0.032 0.000 2.284 201 G HA2 -0.304 3.655 3.960 -0.003 0.000 0.247 201 G HA3 -0.304 3.655 3.960 -0.003 0.000 0.247 201 G C -0.060 174.856 174.900 0.026 0.000 1.012 201 G CA 0.425 45.541 45.100 0.026 0.000 0.618 201 G HN 0.328 nan 8.290 nan 0.000 0.521 202 E N 1.212 121.429 120.200 0.029 0.000 2.221 202 E HA 0.562 4.910 4.350 -0.003 0.000 0.268 202 E C -1.131 175.488 176.600 0.032 0.000 0.933 202 E CA -0.781 55.636 56.400 0.027 0.000 0.809 202 E CB 1.401 31.115 29.700 0.024 0.000 1.190 202 E HN 0.226 nan 8.360 nan 0.000 0.406 203 D N 1.311 121.729 120.400 0.030 0.000 2.210 203 D HA 0.440 5.079 4.640 -0.003 0.000 0.249 203 D C -0.004 176.317 176.300 0.036 0.000 1.062 203 D CA -0.271 53.751 54.000 0.035 0.000 0.891 203 D CB 0.846 41.665 40.800 0.032 0.000 1.186 203 D HN 0.341 nan 8.370 nan 0.000 0.432 204 I N -1.639 118.956 120.570 0.042 0.000 2.647 204 I HA 0.579 4.747 4.170 -0.003 0.000 0.295 204 I C -2.859 173.287 176.117 0.047 0.000 1.078 204 I CA -2.528 58.796 61.300 0.039 0.000 1.048 204 I CB 2.894 40.914 38.000 0.034 0.000 1.239 204 I HN 0.021 nan 8.210 nan 0.000 0.421 205 P HA 0.261 nan 4.420 nan 0.000 0.275 205 P C -0.724 176.591 177.300 0.024 0.000 1.228 205 P CA -0.160 62.963 63.100 0.037 0.000 0.786 205 P CB 1.689 33.405 31.700 0.028 0.000 0.927 206 V N -0.835 119.082 119.914 0.005 0.000 3.040 206 V HA 0.898 5.016 4.120 -0.003 0.000 0.312 206 V C -0.175 175.875 176.094 -0.075 0.000 1.115 206 V CA -0.754 61.523 62.300 -0.038 0.000 0.998 206 V CB 1.601 33.375 31.823 -0.081 0.000 1.042 206 V HN 0.775 nan 8.190 nan 0.000 0.433 207 T N -0.828 113.691 114.554 -0.057 0.000 2.887 207 T HA 1.037 5.386 4.350 -0.003 0.000 0.292 207 T C 0.090 174.773 174.700 -0.028 0.000 1.087 207 T CA -0.179 61.892 62.100 -0.048 0.000 1.009 207 T CB 1.660 70.527 68.868 -0.001 0.000 1.203 207 T HN 2.331 nan 8.240 nan 0.000 0.518 208 G N 0.076 108.880 108.800 0.008 0.000 2.367 208 G HA2 0.528 4.487 3.960 -0.003 0.000 0.272 208 G HA3 0.528 4.487 3.960 -0.003 0.000 0.272 208 G C -0.934 174.034 174.900 0.114 0.000 1.271 208 G CA -0.085 45.068 45.100 0.087 0.000 0.893 208 G HN 1.708 nan 8.290 nan 0.000 0.485 209 T N -2.571 112.093 114.554 0.183 0.000 2.956 209 T HA 0.951 5.299 4.350 -0.003 0.000 0.312 209 T C -0.280 174.553 174.700 0.223 0.000 1.151 209 T CA 0.500 62.706 62.100 0.177 0.000 1.024 209 T CB 1.593 70.550 68.868 0.148 0.000 1.140 209 T HN 2.318 nan 8.240 nan 0.000 0.473 210 A N 2.086 125.027 122.820 0.202 0.000 2.524 210 A HA 0.920 5.238 4.320 -0.003 0.000 0.286 210 A C -1.951 175.769 177.584 0.227 0.000 1.203 210 A CA -0.968 51.189 52.037 0.201 0.000 0.736 210 A CB 1.643 20.799 19.000 0.260 0.000 1.322 210 A HN 0.972 nan 8.150 nan 0.000 0.424 211 W N 0.807 122.091 121.300 -0.027 0.000 3.097 211 W HA 0.589 5.247 4.660 -0.003 0.000 0.335 211 W C -2.760 173.744 176.519 -0.026 0.000 1.114 211 W CA -0.815 56.531 57.345 0.001 0.000 1.231 211 W CB 1.722 31.193 29.460 0.017 0.000 1.388 211 W HN 0.682 nan 8.180 nan 0.000 0.485 212 L N 6.110 127.368 121.223 0.057 0.000 2.333 212 L HA 0.482 4.820 4.340 -0.003 0.000 0.280 212 L C -0.893 176.079 176.870 0.170 0.000 1.004 212 L CA 0.134 55.036 54.840 0.103 0.000 0.820 212 L CB 1.337 43.402 42.059 0.010 0.000 1.247 212 L HN 0.227 nan 8.230 nan 0.000 0.416 213 D N 4.166 124.751 120.400 0.309 0.000 2.217 213 D HA 0.522 5.160 4.640 -0.003 0.000 0.243 213 D C -0.683 175.657 176.300 0.068 0.000 1.054 213 D CA -0.210 53.998 54.000 0.347 0.000 0.838 213 D CB 1.309 42.410 40.800 0.501 0.000 1.162 213 D HN 0.303 nan 8.370 nan 0.000 0.472 214 R N 2.251 122.678 120.500 -0.122 0.000 2.476 214 R HA 0.437 4.775 4.340 -0.003 0.000 0.305 214 R C -0.624 175.520 176.300 -0.261 0.000 0.965 214 R CA -0.553 55.366 56.100 -0.303 0.000 0.867 214 R CB 1.984 31.913 30.300 -0.618 0.000 1.176 214 R HN 0.516 nan 8.270 nan 0.000 0.447 215 E N 3.590 123.651 120.200 -0.231 0.000 2.304 215 E HA 0.400 4.748 4.350 -0.003 0.000 0.277 215 E C -1.547 175.045 176.600 -0.013 0.000 0.898 215 E CA -0.729 55.431 56.400 -0.399 0.000 0.764 215 E CB 1.648 30.779 29.700 -0.948 0.000 1.216 215 E HN 0.548 nan 8.360 nan 0.000 0.419 216 W N 2.733 123.826 121.300 -0.345 0.000 3.031 216 W HA 0.790 5.448 4.660 -0.003 0.000 0.337 216 W C -1.091 175.248 176.519 -0.300 0.000 1.187 216 W CA -0.746 56.412 57.345 -0.312 0.000 1.166 216 W CB 1.066 30.248 29.460 -0.463 0.000 1.437 216 W HN 0.522 nan 8.180 nan 0.000 0.551 217 S N -0.196 115.506 115.700 0.002 0.000 2.636 217 S HA 0.427 4.896 4.470 -0.003 0.000 0.266 217 S C 0.053 174.785 174.600 0.220 0.000 1.147 217 S CA -0.220 57.982 58.200 0.004 0.000 0.815 217 S CB 0.951 64.052 63.200 -0.165 0.000 1.119 217 S HN 1.020 nan 8.310 nan 0.000 0.470 218 S N -0.007 115.785 115.700 0.152 0.000 2.470 218 S HA 0.305 4.774 4.470 -0.003 0.000 0.222 218 S C 0.086 174.666 174.600 -0.034 0.000 1.024 218 S CA -0.005 58.246 58.200 0.085 0.000 0.931 218 S CB -0.412 62.828 63.200 0.066 0.000 0.791 218 S HN 0.734 nan 8.310 nan 0.000 0.513 219 E N 0.718 120.874 120.200 -0.073 0.000 2.293 219 E HA 0.449 4.797 4.350 -0.003 0.000 0.270 219 E C -1.325 175.219 176.600 -0.094 0.000 0.879 219 E CA -0.731 55.624 56.400 -0.075 0.000 0.756 219 E CB 1.098 30.784 29.700 -0.024 0.000 1.208 219 E HN 0.251 nan 8.360 nan 0.000 0.428 220 Y N 0.399 120.735 120.300 0.060 0.000 2.258 220 Y HA 0.096 4.644 4.550 -0.003 0.000 0.345 220 Y C 1.393 177.294 175.900 0.001 0.000 1.303 220 Y CA -0.226 57.913 58.100 0.065 0.000 1.537 220 Y CB 0.344 38.872 38.460 0.114 0.000 1.383 220 Y HN 0.332 nan 8.280 nan 0.000 0.606 221 L N 1.708 123.049 121.223 0.196 0.000 2.543 221 L HA -0.105 4.233 4.340 -0.003 0.000 0.285 221 L C 0.330 177.255 176.870 0.092 0.000 1.236 221 L CA 0.044 54.932 54.840 0.080 0.000 0.871 221 L CB 0.003 42.123 42.059 0.101 0.000 1.121 221 L HN 0.672 nan 8.230 nan 0.000 0.501 222 D N 5.226 125.650 120.400 0.040 0.000 2.877 222 D HA -0.098 4.540 4.640 -0.003 0.000 0.220 222 D C -1.480 174.849 176.300 0.048 0.000 1.089 222 D CA -0.683 53.339 54.000 0.036 0.000 0.811 222 D CB 0.832 41.645 40.800 0.022 0.000 1.162 222 D HN 0.247 nan 8.370 nan 0.000 0.513 223 P HA -0.005 nan 4.420 nan 0.000 0.245 223 P C 0.360 177.670 177.300 0.016 0.000 1.206 223 P CA 0.413 63.530 63.100 0.028 0.000 0.781 223 P CB 0.133 31.847 31.700 0.024 0.000 0.994 224 N N 0.275 118.987 118.700 0.020 0.000 2.519 224 N HA -0.013 4.725 4.740 -0.003 0.000 0.186 224 N C 0.715 176.234 175.510 0.014 0.000 1.062 224 N CA 0.104 53.163 53.050 0.015 0.000 0.910 224 N CB -0.234 38.267 38.487 0.023 0.000 0.958 224 N HN 0.167 nan 8.380 nan 0.000 0.445 225 A N 0.133 122.968 122.820 0.025 0.000 2.366 225 A HA 0.593 4.912 4.320 -0.003 0.000 0.272 225 A C 1.161 178.740 177.584 -0.008 0.000 1.135 225 A CA -0.266 51.787 52.037 0.027 0.000 0.804 225 A CB 0.615 19.656 19.000 0.069 0.000 1.064 225 A HN 0.237 nan 8.150 nan 0.000 0.499 226 A N 2.441 125.233 122.820 -0.046 0.000 1.897 226 A HA 0.475 4.793 4.320 -0.003 0.000 0.215 226 A C 1.284 178.775 177.584 -0.154 0.000 1.181 226 A CA 1.819 53.789 52.037 -0.112 0.000 0.620 226 A CB -0.442 18.464 19.000 -0.157 0.000 0.821 226 A HN 2.209 nan 8.150 nan 0.000 0.443 227 G N -3.164 105.560 108.800 -0.127 0.000 2.341 227 G HA2 0.416 4.374 3.960 -0.003 0.000 0.299 227 G HA3 0.416 4.374 3.960 -0.003 0.000 0.299 227 G C -1.427 173.487 174.900 0.023 0.000 1.274 227 G CA -0.192 44.819 45.100 -0.150 0.000 0.853 227 G HN 1.146 nan 8.290 nan 0.000 0.493 228 W N -0.040 121.228 121.300 -0.054 0.000 2.975 228 W HA 0.827 5.485 4.660 -0.003 0.000 0.342 228 W C -1.749 174.811 176.519 0.069 0.000 1.168 228 W CA -1.394 55.949 57.345 -0.004 0.000 1.141 228 W CB 1.234 30.686 29.460 -0.013 0.000 1.445 228 W HN 0.502 nan 8.180 nan 0.000 0.560 229 D N 1.282 121.916 120.400 0.391 0.000 2.593 229 D HA 0.345 4.983 4.640 -0.003 0.000 0.251 229 D C -1.938 174.719 176.300 0.595 0.000 1.140 229 D CA 0.082 54.295 54.000 0.356 0.000 0.855 229 D CB 1.222 41.988 40.800 -0.057 0.000 1.267 229 D HN 0.546 nan 8.370 nan 0.000 0.532 230 W N 4.862 126.481 121.300 0.533 0.000 2.819 230 W HA 0.666 5.324 4.660 -0.003 0.000 0.337 230 W C -1.742 175.026 176.519 0.415 0.000 1.077 230 W CA -0.788 56.850 57.345 0.487 0.000 1.226 230 W CB 0.930 30.630 29.460 0.399 0.000 1.419 230 W HN 0.389 nan 8.180 nan 0.000 0.502 231 I N 3.133 123.416 120.570 -0.478 0.000 2.769 231 I HA 0.821 4.989 4.170 -0.003 0.000 0.298 231 I C -0.625 174.593 176.117 -1.498 0.000 1.128 231 I CA -0.900 60.013 61.300 -0.644 0.000 1.031 231 I CB 2.153 40.090 38.000 -0.106 0.000 1.235 231 I HN 0.419 nan 8.210 nan 0.000 0.423 232 S N 3.356 118.247 115.700 -1.347 0.000 2.569 232 S HA 0.959 5.428 4.470 -0.003 0.000 0.280 232 S C -0.830 173.170 174.600 -1.000 0.000 1.111 232 S CA -0.550 56.787 58.200 -1.439 0.000 0.887 232 S CB 2.024 63.824 63.200 -2.333 0.000 1.095 232 S HN 1.359 nan 8.310 nan 0.000 0.476 233 A N 2.095 124.267 122.820 -1.080 0.000 2.381 233 A HA 0.705 5.024 4.320 -0.003 0.000 0.299 233 A C -0.987 176.392 177.584 -0.341 0.000 1.049 233 A CA -0.895 50.626 52.037 -0.861 0.000 0.715 233 A CB 0.895 18.933 19.000 -1.603 0.000 1.222 233 A HN 0.748 nan 8.150 nan 0.000 0.428 234 N N 2.247 120.845 118.700 -0.170 0.000 2.406 234 N HA 0.382 5.120 4.740 -0.003 0.000 0.251 234 N C -0.671 174.809 175.510 -0.049 0.000 1.069 234 N CA 0.207 53.114 53.050 -0.239 0.000 0.947 234 N CB 0.782 39.033 38.487 -0.393 0.000 1.111 234 N HN 0.598 nan 8.380 nan 0.000 0.497 235 L N 1.332 122.642 121.223 0.145 0.000 2.343 235 L HA 0.296 4.635 4.340 -0.003 0.000 0.275 235 L C 1.358 178.355 176.870 0.212 0.000 1.056 235 L CA -0.798 54.128 54.840 0.143 0.000 0.804 235 L CB 0.966 43.108 42.059 0.138 0.000 1.203 235 L HN 0.288 nan 8.230 nan 0.000 0.440 236 D N 0.814 121.289 120.400 0.125 0.000 2.178 236 D HA -0.167 4.472 4.640 -0.003 0.000 0.201 236 D C 1.222 177.562 176.300 0.067 0.000 0.980 236 D CA 1.303 55.359 54.000 0.094 0.000 0.842 236 D CB 0.008 40.839 40.800 0.051 0.000 0.948 236 D HN 0.668 nan 8.370 nan 0.000 0.472 237 D N -0.905 119.531 120.400 0.060 0.000 2.349 237 D HA 0.071 4.709 4.640 -0.003 0.000 0.224 237 D C 1.471 177.757 176.300 -0.024 0.000 1.029 237 D CA 0.801 54.813 54.000 0.021 0.000 0.879 237 D CB 0.042 40.859 40.800 0.029 0.000 0.906 237 D HN 0.242 nan 8.370 nan 0.000 0.528 238 G N -0.572 108.188 108.800 -0.067 0.000 2.179 238 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.220 238 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.220 238 G C 0.360 175.186 174.900 -0.123 0.000 0.990 238 G CA 0.122 45.046 45.100 -0.293 0.000 0.646 238 G HN 0.411 nan 8.290 nan 0.000 0.517 239 S N 0.112 115.861 115.700 0.081 0.000 2.600 239 S HA 0.705 5.173 4.470 -0.003 0.000 0.265 239 S C 0.427 175.195 174.600 0.280 0.000 1.325 239 S CA 0.494 58.782 58.200 0.147 0.000 1.002 239 S CB 1.645 64.931 63.200 0.143 0.000 0.921 239 S HN 1.724 nan 8.310 nan 0.000 0.554 240 A N 1.407 124.355 122.820 0.214 0.000 2.375 240 A HA 0.696 5.015 4.320 -0.003 0.000 0.295 240 A C -0.957 176.715 177.584 0.147 0.000 1.066 240 A CA -0.534 51.672 52.037 0.281 0.000 0.722 240 A CB 0.815 19.991 19.000 0.293 0.000 1.206 240 A HN 0.630 nan 8.150 nan 0.000 0.435 244 F N -0.653 119.479 119.950 0.303 0.000 2.711 244 F HA 0.856 5.381 4.527 -0.003 0.000 0.313 244 F C -0.861 175.093 175.800 0.257 0.000 1.141 244 F CA -0.623 57.590 58.000 0.355 0.000 0.941 244 F CB 1.363 40.570 39.000 0.345 0.000 1.349 244 F HN 0.954 nan 8.300 nan 0.000 0.464 245 Q N 1.785 121.719 119.800 0.223 0.000 2.421 245 Q HA 0.686 5.024 4.340 -0.003 0.000 0.280 245 Q C -2.161 173.991 176.000 0.253 0.000 1.085 245 Q CA -1.075 54.770 55.803 0.068 0.000 0.807 245 Q CB 2.992 31.507 28.738 -0.372 0.000 1.405 245 Q HN 0.711 nan 8.270 nan 0.000 0.419 246 I N 2.287 123.022 120.570 0.275 0.000 2.389 246 I HA 0.450 4.618 4.170 -0.003 0.000 0.288 246 I C -0.248 175.948 176.117 0.131 0.000 0.999 246 I CA -0.598 60.855 61.300 0.256 0.000 1.129 246 I CB 1.333 39.520 38.000 0.311 0.000 1.288 246 I HN 0.690 nan 8.210 nan 0.000 0.444 247 R N 3.505 124.041 120.500 0.060 0.000 2.368 247 R HA 0.589 4.927 4.340 -0.003 0.000 0.302 247 R C 0.471 176.772 176.300 0.002 0.000 1.002 247 R CA -0.615 55.482 56.100 -0.004 0.000 0.929 247 R CB 1.608 31.857 30.300 -0.085 0.000 1.073 247 R HN 0.790 nan 8.270 nan 0.000 0.464 248 G N 1.103 109.907 108.800 0.007 0.000 2.503 248 G HA2 0.037 3.996 3.960 -0.003 0.000 0.257 248 G HA3 0.037 3.996 3.960 -0.003 0.000 0.257 248 G C 0.321 175.206 174.900 -0.025 0.000 1.214 248 G CA -0.568 44.535 45.100 0.005 0.000 0.839 248 G HN 0.595 nan 8.290 nan 0.000 0.559 249 K N -0.086 120.299 120.400 -0.024 0.000 2.360 249 K HA -0.093 4.225 4.320 -0.003 0.000 0.201 249 K C 1.219 177.802 176.600 -0.028 0.000 1.046 249 K CA 1.366 57.631 56.287 -0.037 0.000 0.945 249 K CB 0.218 32.700 32.500 -0.030 0.000 0.750 249 K HN 0.659 nan 8.250 nan 0.000 0.464 250 D N -0.185 120.207 120.400 -0.015 0.000 2.342 250 D HA -0.046 4.592 4.640 -0.003 0.000 0.221 250 D C -0.372 175.923 176.300 -0.009 0.000 1.101 250 D CA 0.089 54.083 54.000 -0.009 0.000 0.837 250 D CB -0.019 40.782 40.800 0.001 0.000 0.938 250 D HN -0.017 nan 8.370 nan 0.000 0.508 251 D N -0.093 120.297 120.400 -0.017 0.000 3.059 251 D HA -0.176 4.462 4.640 -0.003 0.000 0.220 251 D C -0.177 176.121 176.300 -0.005 0.000 1.169 251 D CA 1.169 55.160 54.000 -0.015 0.000 0.902 251 D CB -1.974 38.819 40.800 -0.011 0.000 1.116 251 D HN 0.540 nan 8.370 nan 0.000 0.417 252 S N -0.440 115.262 115.700 0.004 0.000 2.632 252 S HA 0.335 4.803 4.470 -0.003 0.000 0.267 252 S C 0.237 174.849 174.600 0.019 0.000 1.276 252 S CA -0.694 57.515 58.200 0.015 0.000 0.998 252 S CB 2.635 65.850 63.200 0.026 0.000 0.953 252 S HN 0.212 nan 8.310 nan 0.000 0.547 253 K N 1.322 121.736 120.400 0.024 0.000 2.273 253 K HA 0.325 4.643 4.320 -0.003 0.000 0.287 253 K C 0.505 177.154 176.600 0.081 0.000 1.089 253 K CA -0.316 55.992 56.287 0.035 0.000 0.909 253 K CB 0.009 32.515 32.500 0.009 0.000 1.123 253 K HN 0.720 nan 8.250 nan 0.000 0.473 254 I N 3.549 124.196 120.570 0.129 0.000 2.353 254 I HA -0.051 4.117 4.170 -0.003 0.000 0.248 254 I C 0.644 176.983 176.117 0.370 0.000 1.119 254 I CA 0.664 62.086 61.300 0.203 0.000 1.417 254 I CB 0.203 38.311 38.000 0.180 0.000 1.078 254 I HN 0.633 nan 8.210 nan 0.000 0.421 255 W N -0.340 121.004 121.300 0.073 0.000 3.059 255 W HA 0.554 5.212 4.660 -0.003 0.000 0.329 255 W C -1.822 174.739 176.519 0.070 0.000 1.246 255 W CA -0.665 56.732 57.345 0.086 0.000 1.190 255 W CB 1.589 31.128 29.460 0.132 0.000 1.423 255 W HN -0.255 nan 8.180 nan 0.000 0.571 256 A N 2.369 124.981 122.820 -0.347 0.000 2.612 256 A HA 0.749 5.068 4.320 -0.003 0.000 0.293 256 A C -2.683 174.639 177.584 -0.436 0.000 1.075 256 A CA -0.505 51.365 52.037 -0.278 0.000 0.680 256 A CB 2.246 21.164 19.000 -0.136 0.000 1.279 256 A HN 0.860 nan 8.150 nan 0.000 0.411 257 Y N -0.041 119.852 120.300 -0.678 0.000 2.558 257 Y HA 0.691 5.239 4.550 -0.003 0.000 0.333 257 Y C -0.705 174.974 175.900 -0.368 0.000 1.125 257 Y CA 0.099 57.882 58.100 -0.528 0.000 1.039 257 Y CB 1.566 39.595 38.460 -0.719 0.000 1.331 257 Y HN 1.707 nan 8.280 nan 0.000 0.456 258 A N 2.893 125.198 122.820 -0.860 0.000 2.587 258 A HA 0.992 5.310 4.320 -0.003 0.000 0.293 258 A C -1.892 175.256 177.584 -0.727 0.000 1.087 258 A CA -0.299 51.297 52.037 -0.734 0.000 0.692 258 A CB 1.362 20.099 19.000 -0.438 0.000 1.291 258 A HN 1.681 nan 8.150 nan 0.000 0.407 259 A N 0.353 122.930 122.820 -0.404 0.000 2.455 259 A HA 0.714 5.032 4.320 -0.003 0.000 0.300 259 A C -1.720 175.860 177.584 -0.006 0.000 1.040 259 A CA -0.357 51.594 52.037 -0.142 0.000 0.697 259 A CB 1.373 20.322 19.000 -0.086 0.000 1.265 259 A HN 1.931 nan 8.150 nan 0.000 0.407 260 L N 1.881 123.154 121.223 0.083 0.000 2.372 260 L HA 0.632 4.970 4.340 -0.003 0.000 0.273 260 L C -0.125 176.778 176.870 0.055 0.000 0.989 260 L CA -0.249 54.649 54.840 0.095 0.000 0.841 260 L CB 1.424 43.624 42.059 0.235 0.000 1.225 260 L HN 0.753 nan 8.230 nan 0.000 0.414 261 R N 3.157 123.692 120.500 0.058 0.000 2.221 261 R HA 0.341 4.679 4.340 -0.003 0.000 0.327 261 R C -0.545 175.802 176.300 0.080 0.000 1.033 261 R CA -0.535 55.590 56.100 0.041 0.000 0.887 261 R CB 0.513 30.839 30.300 0.043 0.000 1.057 261 R HN 0.818 nan 8.270 nan 0.000 0.455 262 D N 3.485 123.938 120.400 0.088 0.000 2.414 262 D HA 0.057 4.695 4.640 -0.003 0.000 0.251 262 D C 0.810 177.151 176.300 0.068 0.000 1.252 262 D CA -0.194 53.866 54.000 0.099 0.000 0.999 262 D CB 0.574 41.446 40.800 0.120 0.000 1.093 262 D HN 0.422 nan 8.370 nan 0.000 0.515 263 A N -0.163 122.688 122.820 0.051 0.000 2.070 263 A HA -0.106 4.212 4.320 -0.003 0.000 0.220 263 A C 2.055 179.649 177.584 0.016 0.000 1.159 263 A CA 1.294 53.340 52.037 0.016 0.000 0.656 263 A CB -0.796 18.208 19.000 0.007 0.000 0.800 263 A HN 0.462 nan 8.150 nan 0.000 0.453 264 S N -1.717 114.005 115.700 0.037 0.000 2.561 264 S HA 0.290 4.759 4.470 -0.003 0.000 0.225 264 S C 1.534 176.165 174.600 0.051 0.000 0.977 264 S CA 0.976 59.200 58.200 0.039 0.000 0.926 264 S CB -0.078 63.150 63.200 0.046 0.000 0.769 264 S HN 1.560 nan 8.310 nan 0.000 0.533 265 G N 1.105 109.939 108.800 0.057 0.000 2.175 265 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.244 265 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.244 265 G C 0.033 174.981 174.900 0.081 0.000 0.982 265 G CA 0.045 45.176 45.100 0.052 0.000 0.641 265 G HN 0.643 nan 8.290 nan 0.000 0.527 266 H N 1.363 120.442 119.070 0.015 0.000 2.690 266 H HA 0.510 5.064 4.556 -0.003 0.000 0.314 266 H C -0.523 174.815 175.328 0.018 0.000 1.069 266 H CA 0.800 56.856 56.048 0.012 0.000 1.436 266 H CB 0.704 30.469 29.762 0.005 0.000 1.462 266 H HN 0.089 nan 8.280 nan 0.000 0.511 267 T N 6.464 120.711 114.554 -0.512 0.000 2.799 267 T HA 0.221 4.569 4.350 -0.003 0.000 0.286 267 T C 0.290 174.601 174.700 -0.649 0.000 0.973 267 T CA -0.609 61.249 62.100 -0.404 0.000 1.035 267 T CB 0.850 69.612 68.868 -0.175 0.000 0.932 267 T HN 0.544 nan 8.240 nan 0.000 0.469 268 R N 3.585 123.854 120.500 -0.386 0.000 2.295 268 R HA 0.579 4.918 4.340 -0.003 0.000 0.324 268 R C -1.022 175.029 176.300 -0.414 0.000 0.968 268 R CA -0.584 55.295 56.100 -0.368 0.000 0.837 268 R CB 0.426 30.580 30.300 -0.244 0.000 1.133 268 R HN 0.560 nan 8.270 nan 0.000 0.450 269 L N 4.681 125.626 121.223 -0.462 0.000 2.334 269 L HA 0.562 4.900 4.340 -0.003 0.000 0.275 269 L C -0.827 175.639 176.870 -0.674 0.000 1.036 269 L CA -0.808 53.785 54.840 -0.412 0.000 0.807 269 L CB 1.245 43.211 42.059 -0.155 0.000 1.231 269 L HN 0.544 nan 8.230 nan 0.000 0.438 270 F N -0.571 119.235 119.950 -0.240 0.000 2.520 270 F HA 0.400 4.925 4.527 -0.003 0.000 0.322 270 F C 0.784 176.474 175.800 -0.183 0.000 1.103 270 F CA -0.773 57.110 58.000 -0.195 0.000 0.926 270 F CB 2.081 40.946 39.000 -0.224 0.000 1.154 270 F HN 0.454 nan 8.300 nan 0.000 0.453 271 T N -0.254 114.315 114.554 0.025 0.000 2.766 271 T HA 0.223 4.571 4.350 -0.003 0.000 0.295 271 T C -2.023 172.571 174.700 -0.177 0.000 1.024 271 T CA -1.466 60.593 62.100 -0.068 0.000 1.018 271 T CB 1.129 69.960 68.868 -0.061 0.000 1.002 271 T HN 0.291 nan 8.240 nan 0.000 0.532 272 P HA -0.037 nan 4.420 nan 0.000 0.215 272 P C 1.008 178.160 177.300 -0.246 0.000 1.153 272 P CA 0.947 63.755 63.100 -0.487 0.000 0.853 272 P CB -0.064 31.088 31.700 -0.914 0.000 0.788 273 D N -0.900 119.393 120.400 -0.179 0.000 2.309 273 D HA -0.128 4.510 4.640 -0.003 0.000 0.212 273 D C 1.660 177.937 176.300 -0.038 0.000 0.968 273 D CA 0.943 54.892 54.000 -0.085 0.000 0.882 273 D CB -0.419 40.347 40.800 -0.057 0.000 0.918 273 D HN 0.365 nan 8.370 nan 0.000 0.503 274 Q N -0.274 119.513 119.800 -0.022 0.000 2.403 274 Q HA 0.124 4.462 4.340 -0.003 0.000 0.203 274 Q C -0.312 175.666 176.000 -0.037 0.000 0.932 274 Q CA 0.132 55.953 55.803 0.030 0.000 0.945 274 Q CB 1.281 30.122 28.738 0.173 0.000 1.045 274 Q HN 0.031 nan 8.270 nan 0.000 0.511 275 V N 1.110 120.986 119.914 -0.064 0.000 2.487 275 V HA 0.473 4.591 4.120 -0.003 0.000 0.298 275 V C -0.455 175.647 176.094 0.015 0.000 1.028 275 V CA -0.648 61.602 62.300 -0.084 0.000 0.860 275 V CB 1.780 33.530 31.823 -0.121 0.000 0.991 275 V HN 0.180 nan 8.190 nan 0.000 0.427 276 S N 3.887 119.615 115.700 0.046 0.000 2.537 276 S HA 0.825 5.293 4.470 -0.003 0.000 0.270 276 S C -1.401 173.235 174.600 0.060 0.000 1.142 276 S CA -0.654 57.608 58.200 0.103 0.000 0.870 276 S CB 1.725 64.985 63.200 0.100 0.000 1.112 276 S HN 0.259 nan 8.310 nan 0.000 0.466 277 F N 1.746 121.551 119.950 -0.241 0.000 2.469 277 F HA 0.532 5.058 4.527 -0.003 0.000 0.332 277 F C 0.578 176.152 175.800 -0.377 0.000 1.103 277 F CA -0.441 57.474 58.000 -0.141 0.000 0.979 277 F CB 1.751 40.723 39.000 -0.046 0.000 1.137 277 F HN 0.666 nan 8.300 nan 0.000 0.463 278 H N 2.493 121.642 119.070 0.132 0.000 2.974 278 H HA 0.227 4.781 4.556 -0.003 0.000 0.285 278 H C -2.636 172.723 175.328 0.052 0.000 1.227 278 H CA -1.805 54.289 56.048 0.076 0.000 1.569 278 H CB 1.287 31.065 29.762 0.027 0.000 1.648 278 H HN 0.223 nan 8.280 nan 0.000 0.521 279 P HA -0.022 nan 4.420 nan 0.000 0.263 279 P C 0.791 178.121 177.300 0.051 0.000 1.175 279 P CA 0.503 63.642 63.100 0.065 0.000 0.761 279 P CB 1.201 32.922 31.700 0.034 0.000 0.794 280 I N 1.532 122.114 120.570 0.020 0.000 2.947 280 I HA 0.144 4.312 4.170 -0.003 0.000 0.263 280 I C 1.294 177.412 176.117 0.001 0.000 1.130 280 I CA 0.577 61.883 61.300 0.009 0.000 1.448 280 I CB 0.166 38.164 38.000 -0.003 0.000 1.222 280 I HN 0.269 nan 8.210 nan 0.000 0.453 281 R N -0.306 120.188 120.500 -0.010 0.000 2.668 281 R HA 0.469 4.808 4.340 -0.003 0.000 0.272 281 R C -1.335 174.958 176.300 -0.013 0.000 1.019 281 R CA -0.310 55.788 56.100 -0.003 0.000 0.894 281 R CB 2.386 32.690 30.300 0.006 0.000 1.228 281 R HN -0.184 nan 8.270 nan 0.000 0.460 282 T N 2.245 116.803 114.554 0.006 0.000 2.876 282 T HA 0.518 4.866 4.350 -0.003 0.000 0.289 282 T C -1.991 172.764 174.700 0.091 0.000 1.014 282 T CA -0.367 61.731 62.100 -0.004 0.000 0.986 282 T CB 0.812 69.653 68.868 -0.046 0.000 1.021 282 T HN 0.519 nan 8.240 nan 0.000 0.458 283 W N 5.184 126.441 121.300 -0.072 0.000 2.739 283 W HA 0.658 5.316 4.660 -0.003 0.000 0.331 283 W C -0.778 175.766 176.519 0.043 0.000 1.049 283 W CA -1.013 56.330 57.345 -0.004 0.000 1.234 283 W CB 0.889 30.362 29.460 0.020 0.000 1.404 283 W HN 0.607 nan 8.180 nan 0.000 0.477 284 R N 4.662 124.654 120.500 -0.847 0.000 2.312 284 R HA 0.504 4.842 4.340 -0.003 0.000 0.311 284 R C -0.643 174.843 176.300 -1.356 0.000 1.004 284 R CA -0.422 55.181 56.100 -0.828 0.000 0.902 284 R CB 1.619 31.658 30.300 -0.435 0.000 1.073 284 R HN 0.464 nan 8.270 nan 0.000 0.457 285 S N 3.129 118.267 115.700 -0.936 0.000 2.439 285 S HA 0.256 4.724 4.470 -0.003 0.000 0.282 285 S C 1.095 175.544 174.600 -0.253 0.000 1.170 285 S CA -0.108 57.740 58.200 -0.585 0.000 1.054 285 S CB 1.223 64.379 63.200 -0.073 0.000 0.956 285 S HN 0.753 nan 8.310 nan 0.000 0.490 286 A N 6.061 128.792 122.820 -0.148 0.000 2.019 286 A HA -0.037 4.281 4.320 -0.003 0.000 0.219 286 A C 2.239 179.814 177.584 -0.015 0.000 1.164 286 A CA 1.040 53.039 52.037 -0.062 0.000 0.644 286 A CB -0.272 18.724 19.000 -0.008 0.000 0.805 286 A HN 0.902 nan 8.150 nan 0.000 0.449 287 R N -0.897 119.619 120.500 0.027 0.000 2.062 287 R HA -0.065 4.273 4.340 -0.003 0.000 0.229 287 R C 2.047 178.364 176.300 0.028 0.000 1.128 287 R CA 1.828 57.956 56.100 0.047 0.000 0.960 287 R CB -0.273 30.082 30.300 0.091 0.000 0.855 287 R HN 0.687 nan 8.270 nan 0.000 0.432 288 T N -2.888 111.681 114.554 0.025 0.000 3.044 288 T HA 0.111 4.460 4.350 -0.003 0.000 0.260 288 T C 0.495 175.174 174.700 -0.034 0.000 1.019 288 T CA -0.331 61.775 62.100 0.009 0.000 0.921 288 T CB 0.746 69.642 68.868 0.047 0.000 1.053 288 T HN 0.044 nan 8.240 nan 0.000 0.533 289 Q N -0.534 119.225 119.800 -0.067 0.000 2.324 289 Q HA -0.163 4.175 4.340 -0.003 0.000 0.200 289 Q C 0.603 176.509 176.000 -0.157 0.000 0.645 289 Q CA 1.172 56.910 55.803 -0.109 0.000 1.377 289 Q CB -2.529 26.159 28.738 -0.084 0.000 1.486 289 Q HN 0.922 nan 8.270 nan 0.000 0.796 290 A N 0.768 123.492 122.820 -0.159 0.000 2.445 290 A HA 0.457 4.775 4.320 -0.003 0.000 0.242 290 A C 0.388 177.702 177.584 -0.451 0.000 1.075 290 A CA 0.152 52.003 52.037 -0.311 0.000 0.777 290 A CB 0.737 19.505 19.000 -0.387 0.000 1.013 290 A HN 0.103 nan 8.150 nan 0.000 0.493 291 V N 3.003 122.616 119.914 -0.501 0.000 2.378 291 V HA 0.401 4.519 4.120 -0.003 0.000 0.288 291 V C -1.219 174.525 176.094 -0.585 0.000 1.016 291 V CA -0.213 61.842 62.300 -0.408 0.000 0.840 291 V CB 0.634 32.313 31.823 -0.239 0.000 0.994 291 V HN 0.750 nan 8.190 nan 0.000 0.431 292 Y N 5.777 125.867 120.300 -0.350 0.000 2.409 292 Y HA 0.490 5.038 4.550 -0.003 0.000 0.343 292 Y C -2.109 173.489 175.900 -0.505 0.000 0.973 292 Y CA -2.743 54.972 58.100 -0.641 0.000 1.064 292 Y CB 2.617 40.769 38.460 -0.512 0.000 1.207 292 Y HN 0.409 nan 8.280 nan 0.000 0.452 293 P HA 0.012 nan 4.420 nan 0.000 0.244 293 P C 0.739 177.843 177.300 -0.328 0.000 1.769 293 P CA 0.084 63.033 63.100 -0.251 0.000 1.102 293 P CB 0.200 31.805 31.700 -0.158 0.000 1.937 294 V N 0.382 120.081 119.914 -0.360 0.000 2.809 294 V HA 0.172 4.290 4.120 -0.003 0.000 0.256 294 V C 0.878 176.804 176.094 -0.281 0.000 1.080 294 V CA 1.020 62.994 62.300 -0.543 0.000 1.102 294 V CB -1.037 30.551 31.823 -0.392 0.000 0.705 294 V HN 0.384 nan 8.190 nan 0.000 0.475 295 A N -0.721 122.006 122.820 -0.156 0.000 2.356 295 A HA 0.802 5.120 4.320 -0.003 0.000 0.310 295 A C -0.300 177.248 177.584 -0.061 0.000 1.075 295 A CA 0.188 52.169 52.037 -0.093 0.000 0.746 295 A CB 1.860 20.827 19.000 -0.055 0.000 1.221 295 A HN 0.406 nan 8.150 nan 0.000 0.443 296 T N 0.939 115.467 114.554 -0.044 0.000 2.769 296 T HA 0.585 4.933 4.350 -0.003 0.000 0.306 296 T C -1.386 173.316 174.700 0.003 0.000 1.400 296 T CA -0.615 61.489 62.100 0.005 0.000 1.007 296 T CB 1.149 70.047 68.868 0.050 0.000 1.392 296 T HN 0.729 nan 8.240 nan 0.000 0.500 297 R N 1.271 121.795 120.500 0.040 0.000 2.670 297 R HA 0.752 5.090 4.340 -0.003 0.000 0.289 297 R C -1.360 174.939 176.300 -0.001 0.000 0.965 297 R CA -0.840 55.276 56.100 0.027 0.000 0.899 297 R CB 2.233 32.545 30.300 0.020 0.000 1.173 297 R HN 0.388 nan 8.270 nan 0.000 0.456 298 V N 4.693 124.568 119.914 -0.065 0.000 2.487 298 V HA 0.425 4.543 4.120 -0.003 0.000 0.298 298 V C -0.278 175.809 176.094 -0.012 0.000 1.028 298 V CA -0.824 61.330 62.300 -0.244 0.000 0.860 298 V CB 1.841 33.339 31.823 -0.542 0.000 0.991 298 V HN 0.530 nan 8.190 nan 0.000 0.427 299 L N 4.517 125.720 121.223 -0.033 0.000 2.296 299 L HA 0.667 5.005 4.340 -0.003 0.000 0.286 299 L C 0.201 176.983 176.870 -0.147 0.000 1.023 299 L CA -0.348 54.468 54.840 -0.039 0.000 0.812 299 L CB 1.900 43.948 42.059 -0.018 0.000 1.223 299 L HN 0.784 nan 8.230 nan 0.000 0.421 300 T N -0.326 114.088 114.554 -0.234 0.000 2.912 300 T HA 0.601 4.949 4.350 -0.003 0.000 0.326 300 T C 0.670 175.037 174.700 -0.554 0.000 1.080 300 T CA 0.016 61.683 62.100 -0.723 0.000 1.000 300 T CB 1.415 69.636 68.868 -1.079 0.000 1.008 300 T HN 0.976 nan 8.240 nan 0.000 0.473 301 G N 3.897 112.572 108.800 -0.209 0.000 2.651 301 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.315 301 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.315 301 G C 0.668 175.563 174.900 -0.008 0.000 1.258 301 G CA 0.539 45.679 45.100 0.067 0.000 1.002 301 G HN 0.742 nan 8.290 nan 0.000 0.551 302 E N 0.921 121.135 120.200 0.023 0.000 2.511 302 E HA 0.125 4.474 4.350 -0.003 0.000 0.196 302 E C 0.505 177.046 176.600 -0.099 0.000 1.066 302 E CA 0.724 57.106 56.400 -0.031 0.000 0.871 302 E CB 0.020 29.714 29.700 -0.009 0.000 0.863 302 E HN 0.353 nan 8.360 nan 0.000 0.520 303 T N 1.056 115.528 114.554 -0.137 0.000 2.795 303 T HA 0.192 4.540 4.350 -0.003 0.000 0.282 303 T C -0.316 174.161 174.700 -0.370 0.000 0.980 303 T CA -0.479 61.442 62.100 -0.298 0.000 1.012 303 T CB 1.805 70.477 68.868 -0.326 0.000 0.936 303 T HN 0.022 nan 8.240 nan 0.000 0.457 304 E N 2.581 122.507 120.200 -0.458 0.000 2.145 304 E HA 0.318 4.666 4.350 -0.003 0.000 0.270 304 E C -1.475 174.858 176.600 -0.445 0.000 0.906 304 E CA -0.810 55.390 56.400 -0.333 0.000 0.761 304 E CB 0.948 30.515 29.700 -0.222 0.000 1.116 304 E HN 0.583 nan 8.360 nan 0.000 0.408 305 W N 3.137 124.373 121.300 -0.105 0.000 2.529 305 W HA 0.321 4.979 4.660 -0.003 0.000 0.321 305 W C -0.077 176.411 176.519 -0.052 0.000 1.047 305 W CA -0.718 56.596 57.345 -0.051 0.000 1.216 305 W CB 1.532 30.967 29.460 -0.042 0.000 1.357 305 W HN 0.424 nan 8.180 nan 0.000 0.489 306 Q N 2.751 122.661 119.800 0.182 0.000 2.316 306 Q HA 0.595 4.934 4.340 -0.003 0.000 0.264 306 Q C -1.335 174.662 176.000 -0.004 0.000 0.987 306 Q CA -0.808 55.029 55.803 0.058 0.000 0.852 306 Q CB 1.290 30.031 28.738 0.005 0.000 1.287 306 Q HN 0.506 nan 8.270 nan 0.000 0.448 307 I N 2.716 123.224 120.570 -0.104 0.000 2.354 307 I HA 0.315 4.483 4.170 -0.003 0.000 0.292 307 I C -0.544 175.465 176.117 -0.179 0.000 0.989 307 I CA 0.007 61.141 61.300 -0.278 0.000 1.188 307 I CB 2.199 40.033 38.000 -0.277 0.000 1.342 307 I HN 0.526 nan 8.210 nan 0.000 0.457 308 T N 7.688 122.129 114.554 -0.187 0.000 2.809 308 T HA 0.455 4.804 4.350 -0.003 0.000 0.284 308 T C -2.646 172.020 174.700 -0.057 0.000 0.992 308 T CA -1.311 60.734 62.100 -0.092 0.000 0.957 308 T CB 1.621 70.453 68.868 -0.060 0.000 0.942 308 T HN 0.268 nan 8.240 nan 0.000 0.439 309 P HA 0.279 nan 4.420 nan 0.000 0.278 309 P C 0.044 177.366 177.300 0.036 0.000 1.238 309 P CA -0.786 62.350 63.100 0.061 0.000 0.794 309 P CB 0.796 32.574 31.700 0.129 0.000 0.955 313 D N 2.006 121.834 120.400 -0.955 0.000 2.483 313 D HA 0.174 4.812 4.640 -0.003 0.000 0.220 313 D C -0.272 175.687 176.300 -0.569 0.000 1.173 313 D CA 0.356 53.823 54.000 -0.888 0.000 0.964 313 D CB 0.144 40.736 40.800 -0.348 0.000 1.046 313 D HN 0.133 nan 8.370 nan 0.000 0.517 314 Q N 2.160 121.478 119.800 -0.803 0.000 2.182 314 Q HA 0.128 4.466 4.340 -0.003 0.000 0.305 314 Q C -0.216 175.208 176.000 -0.960 0.000 0.880 314 Q CA -0.309 54.894 55.803 -1.000 0.000 1.131 314 Q CB 1.093 28.969 28.738 -1.437 0.000 1.237 314 Q HN 0.464 nan 8.270 nan 0.000 0.447 315 E N 1.520 121.445 120.200 -0.458 0.000 2.259 315 E HA 0.349 4.697 4.350 -0.003 0.000 0.281 315 E C -1.344 175.138 176.600 -0.197 0.000 1.027 315 E CA -0.351 55.937 56.400 -0.186 0.000 0.838 315 E CB 0.915 30.711 29.700 0.160 0.000 1.066 315 E HN 0.236 nan 8.360 nan 0.000 0.401 316 L N 4.759 125.863 121.223 -0.199 0.000 2.343 316 L HA 0.319 4.657 4.340 -0.003 0.000 0.278 316 L C -1.218 175.529 176.870 -0.205 0.000 0.996 316 L CA -0.690 53.934 54.840 -0.360 0.000 0.831 316 L CB 1.455 43.324 42.059 -0.315 0.000 1.232 316 L HN 0.547 nan 8.230 nan 0.000 0.413 317 D N 2.427 122.698 120.400 -0.216 0.000 2.443 317 D HA 0.185 4.823 4.640 -0.003 0.000 0.221 317 D C 0.349 176.638 176.300 -0.020 0.000 1.097 317 D CA -0.215 53.733 54.000 -0.085 0.000 0.865 317 D CB 1.310 42.104 40.800 -0.010 0.000 1.034 317 D HN 0.450 nan 8.370 nan 0.000 0.511 318 S N 2.977 118.671 115.700 -0.010 0.000 2.537 318 S HA 0.208 4.676 4.470 -0.003 0.000 0.246 318 S C 1.339 175.981 174.600 0.069 0.000 1.036 318 S CA -0.598 57.653 58.200 0.086 0.000 1.041 318 S CB 0.176 63.477 63.200 0.168 0.000 0.799 318 S HN 0.375 nan 8.310 nan 0.000 0.456 319 R N 0.871 121.385 120.500 0.023 0.000 2.148 319 R HA 0.139 4.477 4.340 -0.003 0.000 0.227 319 R C 1.983 178.304 176.300 0.034 0.000 1.103 319 R CA 1.182 57.288 56.100 0.010 0.000 0.983 319 R CB -0.294 29.997 30.300 -0.015 0.000 0.874 319 R HN 0.575 nan 8.270 nan 0.000 0.451 320 A N 0.054 122.902 122.820 0.047 0.000 2.251 320 A HA 0.070 4.388 4.320 -0.003 0.000 0.209 320 A C 0.766 178.382 177.584 0.053 0.000 1.187 320 A CA 0.386 52.449 52.037 0.044 0.000 0.823 320 A CB 0.360 19.385 19.000 0.042 0.000 0.846 320 A HN 0.069 nan 8.150 nan 0.000 0.486 321 S N -0.326 115.420 115.700 0.076 0.000 2.525 321 S HA 0.485 4.953 4.470 -0.003 0.000 0.242 321 S C 0.790 175.451 174.600 0.101 0.000 1.164 321 S CA 0.292 58.543 58.200 0.084 0.000 1.154 321 S CB 0.137 63.403 63.200 0.109 0.000 0.875 321 S HN 1.536 nan 8.310 nan 0.000 0.482 322 A N 0.154 123.022 122.820 0.080 0.000 2.816 322 A HA -0.143 4.176 4.320 -0.003 0.000 0.270 322 A C 1.012 178.673 177.584 0.128 0.000 1.413 322 A CA 1.096 53.183 52.037 0.083 0.000 0.866 322 A CB -1.951 17.093 19.000 0.073 0.000 1.032 322 A HN 0.759 nan 8.150 nan 0.000 0.642 323 G N -2.188 106.694 108.800 0.136 0.000 3.134 323 G HA2 0.974 4.932 3.960 -0.003 0.000 0.158 323 G HA3 0.974 4.932 3.960 -0.003 0.000 0.158 323 G C 0.154 175.063 174.900 0.015 0.000 1.334 323 G CA 0.671 45.878 45.100 0.179 0.000 1.001 323 G HN 2.127 nan 8.290 nan 0.000 0.600 324 A N -2.412 120.312 122.820 -0.160 0.000 2.536 324 A HA 0.609 4.927 4.320 -0.003 0.000 0.293 324 A C -1.624 175.576 177.584 -0.641 0.000 1.119 324 A CA -0.355 51.437 52.037 -0.409 0.000 0.654 324 A CB 0.817 19.513 19.000 -0.506 0.000 1.291 324 A HN 1.092 nan 8.150 nan 0.000 0.439 325 V N 1.199 120.799 119.914 -0.523 0.000 2.383 325 V HA 0.521 4.639 4.120 -0.003 0.000 0.275 325 V C -1.161 174.696 176.094 -0.394 0.000 1.036 325 V CA 0.050 62.151 62.300 -0.330 0.000 0.889 325 V CB -0.008 31.765 31.823 -0.083 0.000 0.985 325 V HN 0.633 nan 8.190 nan 0.000 0.459 326 Y N 2.275 122.588 120.300 0.022 0.000 2.524 326 Y HA 0.490 5.038 4.550 -0.003 0.000 0.344 326 Y C -0.535 175.398 175.900 0.055 0.000 1.012 326 Y CA -1.291 56.827 58.100 0.030 0.000 1.068 326 Y CB 1.647 40.063 38.460 -0.073 0.000 1.249 326 Y HN 0.692 nan 8.280 nan 0.000 0.468 327 W N 3.622 124.951 121.300 0.048 0.000 2.314 327 W HA 0.471 5.129 4.660 -0.003 0.000 0.310 327 W C -0.697 175.831 176.519 0.014 0.000 1.075 327 W CA -0.352 56.889 57.345 -0.174 0.000 1.253 327 W CB 0.958 30.122 29.460 -0.493 0.000 1.238 327 W HN 0.345 nan 8.180 nan 0.000 0.440 328 E N 4.921 124.961 120.200 -0.266 0.000 2.683 328 E HA 0.312 4.661 4.350 -0.003 0.000 0.224 328 E C -0.242 176.131 176.600 -0.378 0.000 1.046 328 E CA -0.327 56.045 56.400 -0.046 0.000 0.811 328 E CB 1.106 30.845 29.700 0.064 0.000 1.296 328 E HN 0.589 nan 8.360 nan 0.000 0.421 329 G N 0.579 109.003 108.800 -0.627 0.000 2.530 329 G HA2 0.557 4.515 3.960 -0.003 0.000 0.316 329 G HA3 0.557 4.515 3.960 -0.003 0.000 0.316 329 G C -0.272 173.931 174.900 -1.161 0.000 1.298 329 G CA -0.594 43.808 45.100 -1.162 0.000 0.948 329 G HN 0.377 nan 8.290 nan 0.000 0.486 330 A N 0.865 122.820 122.820 -1.441 0.000 2.511 330 A HA 0.576 4.894 4.320 -0.003 0.000 0.242 330 A C 0.622 178.012 177.584 -0.322 0.000 1.069 330 A CA 0.397 51.725 52.037 -1.182 0.000 0.763 330 A CB 0.222 18.479 19.000 -1.238 0.000 1.001 330 A HN 2.068 nan 8.150 nan 0.000 0.498 331 V N -0.004 119.966 119.914 0.094 0.000 3.159 331 V HA 0.947 5.066 4.120 -0.003 0.000 0.308 331 V C -0.232 175.943 176.094 0.135 0.000 1.190 331 V CA -0.071 62.284 62.300 0.092 0.000 1.037 331 V CB 1.664 33.382 31.823 -0.174 0.000 1.060 331 V HN 1.400 nan 8.190 nan 0.000 0.437 332 T N -0.471 114.008 114.554 -0.126 0.000 2.887 332 T HA 0.832 5.180 4.350 -0.003 0.000 0.288 332 T C -1.090 173.399 174.700 -0.351 0.000 1.021 332 T CA -0.389 61.602 62.100 -0.183 0.000 1.000 332 T CB 1.547 70.340 68.868 -0.124 0.000 1.034 332 T HN 0.645 nan 8.240 nan 0.000 0.467 333 F N 1.294 121.230 119.950 -0.022 0.000 2.495 333 F HA 0.628 5.153 4.527 -0.003 0.000 0.327 333 F C 0.989 176.831 175.800 0.069 0.000 1.103 333 F CA -0.735 57.296 58.000 0.052 0.000 0.949 333 F CB 2.379 41.433 39.000 0.089 0.000 1.142 333 F HN 0.914 nan 8.300 nan 0.000 0.457 334 T N 0.138 114.837 114.554 0.241 0.000 2.940 334 T HA 0.674 5.022 4.350 -0.003 0.000 0.288 334 T C -0.773 173.998 174.700 0.119 0.000 1.033 334 T CA -0.979 61.203 62.100 0.137 0.000 1.033 334 T CB 2.151 71.038 68.868 0.032 0.000 1.079 334 T HN 0.746 nan 8.240 nan 0.000 0.496 335 R N 1.045 121.494 120.500 -0.085 0.000 2.502 335 R HA 0.297 4.635 4.340 -0.003 0.000 0.300 335 R C -0.937 175.149 176.300 -0.356 0.000 0.984 335 R CA -0.386 55.446 56.100 -0.447 0.000 0.882 335 R CB 0.634 30.596 30.300 -0.564 0.000 1.180 335 R HN 0.839 nan 8.270 nan 0.000 0.444 336 D N 3.768 123.922 120.400 -0.410 0.000 2.706 336 D HA -0.210 4.428 4.640 -0.003 0.000 0.230 336 D C 0.773 176.973 176.300 -0.166 0.000 1.184 336 D CA 2.018 55.861 54.000 -0.262 0.000 0.628 336 D CB -0.843 39.809 40.800 -0.246 0.000 1.019 336 D HN 1.080 nan 8.370 nan 0.000 0.415 337 G N -0.845 107.873 108.800 -0.137 0.000 2.162 337 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.260 337 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.260 337 G C 0.134 174.995 174.900 -0.065 0.000 0.976 337 G CA 0.247 45.295 45.100 -0.086 0.000 0.655 337 G HN 0.422 nan 8.290 nan 0.000 0.533 338 Q N 0.342 120.098 119.800 -0.073 0.000 2.293 338 Q HA 0.415 4.754 4.340 -0.003 0.000 0.261 338 Q C -2.500 173.488 176.000 -0.019 0.000 0.960 338 Q CA -2.027 53.747 55.803 -0.048 0.000 0.882 338 Q CB 1.843 30.546 28.738 -0.058 0.000 1.275 338 Q HN 0.136 nan 8.270 nan 0.000 0.445 339 P HA -0.066 nan 4.420 nan 0.000 0.261 339 P C -0.509 176.815 177.300 0.040 0.000 1.173 339 P CA 0.564 63.675 63.100 0.019 0.000 0.760 339 P CB 0.713 32.414 31.700 0.003 0.000 0.783 340 A N 2.857 125.733 122.820 0.093 0.000 1.937 340 A HA 0.635 4.953 4.320 -0.003 0.000 0.198 340 A C 0.852 178.511 177.584 0.126 0.000 1.635 340 A CA 1.069 53.184 52.037 0.130 0.000 1.111 340 A CB 0.143 19.278 19.000 0.224 0.000 1.165 340 A HN 0.616 nan 8.150 nan 0.000 0.460 341 G N -0.800 108.084 108.800 0.140 0.000 2.364 341 G HA2 0.514 4.472 3.960 -0.003 0.000 0.286 341 G HA3 0.514 4.472 3.960 -0.003 0.000 0.286 341 G C -1.635 173.309 174.900 0.074 0.000 1.241 341 G CA -0.732 44.405 45.100 0.062 0.000 0.887 341 G HN 0.343 nan 8.290 nan 0.000 0.484 342 R N -1.243 119.239 120.500 -0.030 0.000 2.740 342 R HA 0.761 5.099 4.340 -0.003 0.000 0.273 342 R C 0.002 176.361 176.300 0.097 0.000 0.998 342 R CA -0.084 55.901 56.100 -0.192 0.000 0.900 342 R CB 2.244 31.940 30.300 -1.008 0.000 1.223 342 R HN 1.461 nan 8.270 nan 0.000 0.466 343 G N 0.219 109.288 108.800 0.449 0.000 2.441 343 G HA2 0.242 4.201 3.960 -0.003 0.000 0.225 343 G HA3 0.242 4.201 3.960 -0.003 0.000 0.225 343 G C -2.135 173.186 174.900 0.702 0.000 1.200 343 G CA -0.273 45.167 45.100 0.567 0.000 0.947 343 G HN 0.320 nan 8.290 nan 0.000 0.484 347 L N 3.119 124.597 121.223 0.425 0.000 2.409 347 L HA 0.656 4.994 4.340 -0.003 0.000 0.272 347 L C -0.256 176.764 176.870 0.250 0.000 0.980 347 L CA -0.783 54.283 54.840 0.377 0.000 0.826 347 L CB 2.016 44.374 42.059 0.499 0.000 1.268 347 L HN 0.691 nan 8.230 nan 0.000 0.407 348 T N -2.046 112.445 114.554 -0.106 0.000 2.906 348 T HA 0.687 5.035 4.350 -0.003 0.000 0.295 348 T C 0.612 175.109 174.700 -0.338 0.000 1.075 348 T CA -0.016 61.917 62.100 -0.278 0.000 1.005 348 T CB 1.991 70.350 68.868 -0.848 0.000 1.136 348 T HN 1.010 nan 8.240 nan 0.000 0.498 349 G N 0.393 109.020 108.800 -0.289 0.000 2.147 349 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.244 349 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.244 349 G C 0.164 174.807 174.900 -0.429 0.000 1.005 349 G CA 0.490 45.386 45.100 -0.340 0.000 0.713 349 G HN 0.793 nan 8.290 nan 0.000 0.515 350 Y N -0.553 119.632 120.300 -0.191 0.000 2.478 350 Y HA 0.372 4.920 4.550 -0.003 0.000 0.261 350 Y C 1.774 177.486 175.900 -0.314 0.000 1.127 350 Y CA 0.113 58.022 58.100 -0.318 0.000 1.288 350 Y CB 0.662 38.754 38.460 -0.614 0.000 1.084 350 Y HN 0.204 nan 8.280 nan 0.000 0.530 351 V N 0.991 120.832 119.914 -0.121 0.000 2.583 351 V HA 0.629 4.747 4.120 -0.003 0.000 0.287 351 V C 0.472 176.502 176.094 -0.107 0.000 1.051 351 V CA -0.330 61.906 62.300 -0.107 0.000 1.010 351 V CB 0.707 32.482 31.823 -0.079 0.000 0.988 351 V HN 0.250 nan 8.190 nan 0.000 0.478 352 R N 0.000 120.446 120.500 -0.090 0.000 2.786 352 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 352 R CA 0.000 56.053 56.100 -0.079 0.000 0.921 352 R CB 0.000 30.256 30.300 -0.074 0.000 0.687 352 R HN 0.000 nan 8.270 nan 0.000 0.535