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 3gqw_1_A DATA FIRST_RESID 14 DATA SEQUENCE PXRYADFPTL VDALDYAALS SAGXNFYDRR CQLEDQLEYQ TLKARAEAGA DATA SEQUENCE KRLLSLNLKK GDRVALIAET SSEFVEAFFA CQYAGLVAVP LAIPXGVGQR DATA SEQUENCE DSWSAKLQGL LASCQPAAII TGDEWLPLVN AATHDNPELH VLSHAWFKAL DATA SEQUENCE PEADVALQRP VPNDIAYLQY TSGSTRFPRG VIITHREVXA NLRAISHDGI DATA SEQUENCE KLRPGDRCVS WLPFYHDXGL VGFLLTPVAT QLSVDYLRTQ DFAXRPLQWL DATA SEQUENCE KLISKNRGTV SVAPPFGYEL CQRRVNEKDL AELDLSCWRV AGIGAEPISA DATA SEQUENCE EQLHQFAECF RQVNFDNKTF XPCYGLAENA LAVSFSDEAS GVVVNEVDRD DATA SEQUENCE ILEYQGKAVA PGAETRAVST FVNCGKALPE HGIEIRNEAG XPVAERVVGH DATA SEQUENCE ICISGPSLXS GYFGDQVSQD EIAATGWLDT GDLGYLLDGY LYVTGRIKDL DATA SEQUENCE IIIRGRNIWP QDIEYIAEQE PEIHSGDAIA FVTAQEKIIL QIQCRISDEE DATA SEQUENCE RRGQLIHALA ARIQSEFGVT AAIDLLPPHS IPRTSSGKPA RAEAKKRYQK DATA SEQUENCE AYAAS 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.446 177.300 0.243 0.000 1.155 14 P CA 0.000 63.198 63.100 0.163 0.000 0.800 14 P CB 0.000 31.803 31.700 0.171 0.000 0.726 17 Y N 1.636 121.850 120.300 -0.144 0.000 2.736 17 Y HA 0.255 4.803 4.550 -0.002 0.000 0.339 17 Y C 1.072 176.918 175.900 -0.089 0.000 1.301 17 Y CA 0.446 58.507 58.100 -0.065 0.000 1.676 17 Y CB 0.752 39.200 38.460 -0.020 0.000 1.725 17 Y HN 0.947 nan 8.280 nan 0.000 0.466 18 A N -0.067 122.791 122.820 0.063 0.000 2.945 18 A HA -0.342 3.977 4.320 -0.002 0.000 0.263 18 A C 1.913 179.460 177.584 -0.062 0.000 1.293 18 A CA 1.190 53.303 52.037 0.125 0.000 0.944 18 A CB -1.747 17.325 19.000 0.121 0.000 1.093 18 A HN 0.683 nan 8.150 nan 0.000 0.786 19 D N -1.252 118.901 120.400 -0.412 0.000 2.432 19 D HA -0.203 4.435 4.640 -0.002 0.000 0.200 19 D C 0.595 176.570 176.300 -0.541 0.000 1.021 19 D CA 1.746 55.379 54.000 -0.612 0.000 0.936 19 D CB -0.194 40.024 40.800 -0.969 0.000 0.881 19 D HN 0.734 nan 8.370 nan 0.000 0.459 20 F N -0.536 119.379 119.950 -0.059 0.000 2.370 20 F HA 0.205 4.730 4.527 -0.002 0.000 0.324 20 F C -1.022 174.766 175.800 -0.019 0.000 1.116 20 F CA -2.098 55.875 58.000 -0.045 0.000 1.123 20 F CB -0.135 38.844 39.000 -0.034 0.000 1.238 20 F HN -0.262 nan 8.300 nan 0.000 0.536 21 P HA 0.017 nan 4.420 nan 0.000 0.218 21 P C -0.051 177.298 177.300 0.081 0.000 1.152 21 P CA 1.162 64.308 63.100 0.077 0.000 0.826 21 P CB 0.294 32.012 31.700 0.031 0.000 0.790 22 T N -1.228 113.368 114.554 0.071 0.000 2.909 22 T HA 0.316 4.664 4.350 -0.002 0.000 0.299 22 T C 0.881 175.622 174.700 0.067 0.000 1.073 22 T CA -0.590 61.487 62.100 -0.038 0.000 0.999 22 T CB 1.411 70.090 68.868 -0.314 0.000 1.098 22 T HN -0.228 nan 8.240 nan 0.000 0.477 23 L N 2.117 123.503 121.223 0.271 0.000 2.127 23 L HA -0.116 4.222 4.340 -0.002 0.000 0.211 23 L C 2.469 179.440 176.870 0.168 0.000 1.089 23 L CA 1.180 56.185 54.840 0.275 0.000 0.757 23 L CB -0.312 41.967 42.059 0.367 0.000 0.899 23 L HN 0.515 nan 8.230 nan 0.000 0.434 24 V N -0.532 119.379 119.914 -0.005 0.000 2.307 24 V HA -0.282 3.836 4.120 -0.002 0.000 0.245 24 V C 2.128 178.112 176.094 -0.184 0.000 1.045 24 V CA 1.800 63.976 62.300 -0.207 0.000 1.024 24 V CB -0.469 30.993 31.823 -0.602 0.000 0.651 24 V HN 0.442 nan 8.190 nan 0.000 0.449 25 D N 0.540 120.836 120.400 -0.173 0.000 2.106 25 D HA -0.219 4.419 4.640 -0.002 0.000 0.191 25 D C 2.245 178.270 176.300 -0.458 0.000 0.997 25 D CA 1.925 55.830 54.000 -0.158 0.000 0.834 25 D CB -0.398 40.403 40.800 0.002 0.000 0.956 25 D HN 0.435 nan 8.370 nan 0.000 0.448 26 A N 1.046 123.528 122.820 -0.563 0.000 1.859 26 A HA -0.211 4.108 4.320 -0.002 0.000 0.217 26 A C 2.225 179.453 177.584 -0.592 0.000 1.198 26 A CA 1.732 53.161 52.037 -1.013 0.000 0.629 26 A CB -0.955 17.858 19.000 -0.311 0.000 0.830 26 A HN 0.285 nan 8.150 nan 0.000 0.446 27 L N -0.154 120.922 121.223 -0.245 0.000 2.131 27 L HA -0.135 4.204 4.340 -0.002 0.000 0.210 27 L C 1.594 178.384 176.870 -0.134 0.000 1.092 27 L CA 2.504 57.220 54.840 -0.206 0.000 0.759 27 L CB -0.828 41.131 42.059 -0.166 0.000 0.903 27 L HN 0.337 nan 8.230 nan 0.000 0.435 28 D N -1.336 119.015 120.400 -0.081 0.000 2.123 28 D HA -0.273 4.365 4.640 -0.002 0.000 0.196 28 D C 1.984 178.267 176.300 -0.029 0.000 0.992 28 D CA 1.586 55.577 54.000 -0.014 0.000 0.833 28 D CB -0.236 40.565 40.800 0.000 0.000 0.954 28 D HN 0.536 nan 8.370 nan 0.000 0.455 29 Y N 0.791 120.962 120.300 -0.216 0.000 2.242 29 Y HA -0.070 4.479 4.550 -0.003 0.000 0.291 29 Y C 2.115 177.962 175.900 -0.089 0.000 1.137 29 Y CA 1.513 59.543 58.100 -0.116 0.000 1.181 29 Y CB -0.096 38.305 38.460 -0.098 0.000 0.989 29 Y HN -0.046 nan 8.280 nan 0.000 0.527 30 A N -0.064 122.701 122.820 -0.091 0.000 2.016 30 A HA 0.110 4.429 4.320 -0.002 0.000 0.217 30 A C 2.201 179.745 177.584 -0.066 0.000 1.162 30 A CA 0.970 52.926 52.037 -0.135 0.000 0.662 30 A CB -1.115 17.661 19.000 -0.373 0.000 0.812 30 A HN 0.483 nan 8.150 nan 0.000 0.450 31 A N -0.431 122.351 122.820 -0.064 0.000 2.248 31 A HA 0.178 4.497 4.320 -0.002 0.000 0.210 31 A C 1.708 179.263 177.584 -0.048 0.000 1.174 31 A CA 0.839 52.868 52.037 -0.014 0.000 0.750 31 A CB -0.508 18.479 19.000 -0.021 0.000 0.780 31 A HN 0.480 nan 8.150 nan 0.000 0.478 32 L N -0.077 121.071 121.223 -0.125 0.000 2.585 32 L HA 0.074 4.412 4.340 -0.002 0.000 0.226 32 L C 1.548 178.340 176.870 -0.130 0.000 1.113 32 L CA 0.356 55.103 54.840 -0.155 0.000 0.876 32 L CB -0.213 41.683 42.059 -0.270 0.000 1.072 32 L HN 0.487 nan 8.230 nan 0.000 0.468 33 S N -0.804 114.843 115.700 -0.087 0.000 2.623 33 S HA 0.213 4.681 4.470 -0.002 0.000 0.278 33 S C 0.984 175.593 174.600 0.015 0.000 1.148 33 S CA 0.063 58.249 58.200 -0.023 0.000 1.028 33 S CB 1.300 64.522 63.200 0.037 0.000 1.145 33 S HN 0.161 nan 8.310 nan 0.000 0.523 34 S N -1.157 114.559 115.700 0.028 0.000 2.629 34 S HA 0.570 5.039 4.470 -0.002 0.000 0.236 34 S C 0.487 175.089 174.600 0.003 0.000 1.010 34 S CA -0.175 58.031 58.200 0.010 0.000 0.981 34 S CB -0.489 62.711 63.200 0.000 0.000 0.919 34 S HN 1.053 nan 8.310 nan 0.000 0.514 35 A N 0.724 123.577 122.820 0.054 0.000 2.272 35 A HA 0.898 5.216 4.320 -0.002 0.000 0.275 35 A C 0.694 178.103 177.584 -0.292 0.000 1.096 35 A CA -0.025 52.017 52.037 0.009 0.000 0.822 35 A CB 0.199 19.314 19.000 0.191 0.000 1.088 35 A HN 1.188 nan 8.150 nan 0.000 0.495 39 F N 2.000 121.999 119.950 0.081 0.000 2.411 39 F HA 0.416 4.942 4.527 -0.003 0.000 0.355 39 F C 0.076 175.860 175.800 -0.028 0.000 1.117 39 F CA -0.331 57.760 58.000 0.152 0.000 1.139 39 F CB 0.476 39.556 39.000 0.134 0.000 1.120 39 F HN 0.333 nan 8.300 nan 0.000 0.493 40 Y N 1.750 122.179 120.300 0.216 0.000 2.387 40 Y HA 0.273 4.821 4.550 -0.003 0.000 0.336 40 Y C 0.360 176.333 175.900 0.123 0.000 1.067 40 Y CA -1.239 56.940 58.100 0.131 0.000 1.114 40 Y CB 1.069 39.576 38.460 0.078 0.000 1.208 40 Y HN 0.603 nan 8.280 nan 0.000 0.458 41 D N 0.835 121.365 120.400 0.217 0.000 2.414 41 D HA 0.071 4.710 4.640 -0.002 0.000 0.259 41 D C 0.903 177.288 176.300 0.142 0.000 1.269 41 D CA -0.610 53.477 54.000 0.144 0.000 1.028 41 D CB 0.474 41.326 40.800 0.086 0.000 1.093 41 D HN 0.648 nan 8.370 nan 0.000 0.545 42 R N -1.042 119.514 120.500 0.092 0.000 2.339 42 R HA 0.088 4.427 4.340 -0.002 0.000 0.199 42 R C 0.729 177.067 176.300 0.062 0.000 1.018 42 R CA 0.467 56.610 56.100 0.072 0.000 1.036 42 R CB -0.185 30.139 30.300 0.041 0.000 0.899 42 R HN 0.241 nan 8.270 nan 0.000 0.473 43 R N 0.392 120.937 120.500 0.075 0.000 2.700 43 R HA 0.193 4.532 4.340 -0.002 0.000 0.377 43 R C -0.455 175.899 176.300 0.090 0.000 1.130 43 R CA -0.181 55.957 56.100 0.064 0.000 1.055 43 R CB 0.417 30.747 30.300 0.049 0.000 1.387 43 R HN 0.252 nan 8.270 nan 0.000 0.580 44 C N 2.277 121.651 119.300 0.123 0.000 3.744 44 C HA -0.134 4.325 4.460 -0.002 0.000 0.290 44 C C 0.086 175.265 174.990 0.314 0.000 1.385 44 C CA 0.735 59.849 59.018 0.161 0.000 2.099 44 C CB -1.838 25.901 27.740 -0.002 0.000 1.359 44 C HN 0.461 nan 8.230 nan 0.000 0.629 45 Q N -0.179 119.824 119.800 0.338 0.000 2.333 45 Q HA 0.487 4.825 4.340 -0.002 0.000 0.267 45 Q C -0.005 176.033 176.000 0.063 0.000 1.012 45 Q CA -0.586 55.351 55.803 0.224 0.000 0.824 45 Q CB 1.843 30.642 28.738 0.102 0.000 1.290 45 Q HN 0.687 nan 8.270 nan 0.000 0.449 46 L N 2.780 123.892 121.223 -0.185 0.000 2.615 46 L HA -0.054 4.284 4.340 -0.002 0.000 0.271 46 L C 1.086 177.816 176.870 -0.233 0.000 1.183 46 L CA 0.819 55.315 54.840 -0.573 0.000 0.933 46 L CB 0.405 42.203 42.059 -0.435 0.000 1.199 46 L HN 0.820 nan 8.230 nan 0.000 0.487 47 E N 2.428 122.518 120.200 -0.183 0.000 2.413 47 E HA 0.037 4.386 4.350 -0.002 0.000 0.203 47 E C -0.632 175.952 176.600 -0.027 0.000 0.957 47 E CA -0.006 56.362 56.400 -0.053 0.000 0.950 47 E CB 0.732 30.436 29.700 0.007 0.000 0.957 47 E HN 0.720 nan 8.360 nan 0.000 0.497 48 D N -0.320 120.085 120.400 0.007 0.000 2.738 48 D HA 0.072 4.710 4.640 -0.002 0.000 0.229 48 D C -1.788 174.631 176.300 0.199 0.000 1.200 48 D CA -0.374 53.665 54.000 0.065 0.000 0.746 48 D CB 1.196 41.996 40.800 0.000 0.000 1.597 48 D HN 0.021 nan 8.370 nan 0.000 0.471 49 Q N 1.979 121.861 119.800 0.136 0.000 2.394 49 Q HA 0.730 5.069 4.340 -0.002 0.000 0.273 49 Q C -1.781 174.307 176.000 0.147 0.000 1.089 49 Q CA -1.016 54.864 55.803 0.128 0.000 0.812 49 Q CB 1.963 30.707 28.738 0.011 0.000 1.353 49 Q HN 0.428 nan 8.270 nan 0.000 0.438 50 L N 2.663 123.961 121.223 0.126 0.000 2.504 50 L HA 0.422 4.760 4.340 -0.002 0.000 0.265 50 L C -1.460 175.361 176.870 -0.082 0.000 0.975 50 L CA 0.049 54.943 54.840 0.090 0.000 0.864 50 L CB 1.877 44.092 42.059 0.260 0.000 1.212 50 L HN 0.693 nan 8.230 nan 0.000 0.416 51 E N 3.095 123.236 120.200 -0.098 0.000 2.366 51 E HA 0.125 4.473 4.350 -0.002 0.000 0.266 51 E C -0.105 176.412 176.600 -0.137 0.000 1.051 51 E CA -0.161 56.131 56.400 -0.179 0.000 0.884 51 E CB 0.871 30.516 29.700 -0.092 0.000 1.006 51 E HN 0.502 nan 8.360 nan 0.000 0.417 52 Y N 1.269 121.546 120.300 -0.038 0.000 2.165 52 Y HA -0.292 4.257 4.550 -0.002 0.000 0.286 52 Y C 2.495 178.341 175.900 -0.090 0.000 1.155 52 Y CA 1.526 59.577 58.100 -0.081 0.000 1.164 52 Y CB -0.524 37.885 38.460 -0.085 0.000 0.978 52 Y HN 0.655 nan 8.280 nan 0.000 0.513 53 Q N -0.135 119.712 119.800 0.078 0.000 2.082 53 Q HA -0.260 4.079 4.340 -0.002 0.000 0.211 53 Q C 1.946 177.940 176.000 -0.010 0.000 1.002 53 Q CA 2.934 58.746 55.803 0.015 0.000 0.868 53 Q CB -0.319 28.418 28.738 -0.001 0.000 0.931 53 Q HN 0.451 nan 8.270 nan 0.000 0.414 54 T N 1.482 116.028 114.554 -0.014 0.000 2.777 54 T HA -0.143 4.206 4.350 -0.002 0.000 0.266 54 T C 1.740 176.423 174.700 -0.030 0.000 1.040 54 T CA 1.156 63.242 62.100 -0.022 0.000 1.141 54 T CB -0.339 68.518 68.868 -0.017 0.000 0.868 54 T HN 0.346 nan 8.240 nan 0.000 0.444 55 L N 1.849 123.061 121.223 -0.018 0.000 2.013 55 L HA -0.085 4.254 4.340 -0.002 0.000 0.212 55 L C 2.320 179.119 176.870 -0.119 0.000 1.073 55 L CA 1.982 56.801 54.840 -0.036 0.000 0.753 55 L CB -0.620 41.433 42.059 -0.009 0.000 0.890 55 L HN 0.071 nan 8.230 nan 0.000 0.432 56 K N -0.426 119.897 120.400 -0.130 0.000 2.044 56 K HA -0.259 4.059 4.320 -0.002 0.000 0.210 56 K C 1.944 178.406 176.600 -0.229 0.000 1.049 56 K CA 1.814 57.984 56.287 -0.195 0.000 0.927 56 K CB -0.395 32.055 32.500 -0.084 0.000 0.713 56 K HN 0.527 nan 8.250 nan 0.000 0.443 57 A N 1.667 124.411 122.820 -0.127 0.000 1.851 57 A HA -0.182 4.136 4.320 -0.002 0.000 0.216 57 A C 2.145 179.658 177.584 -0.118 0.000 1.195 57 A CA 1.772 53.746 52.037 -0.105 0.000 0.622 57 A CB -0.632 18.331 19.000 -0.061 0.000 0.831 57 A HN 0.410 nan 8.150 nan 0.000 0.444 58 R N -0.501 119.945 120.500 -0.090 0.000 2.127 58 R HA -0.127 4.211 4.340 -0.002 0.000 0.238 58 R C 2.353 178.605 176.300 -0.080 0.000 1.134 58 R CA 1.167 57.225 56.100 -0.069 0.000 0.975 58 R CB -0.474 29.809 30.300 -0.027 0.000 0.865 58 R HN 0.549 nan 8.270 nan 0.000 0.447 59 A N 1.205 123.932 122.820 -0.155 0.000 1.897 59 A HA -0.158 4.161 4.320 -0.002 0.000 0.215 59 A C 1.901 179.299 177.584 -0.310 0.000 1.181 59 A CA 1.106 53.015 52.037 -0.214 0.000 0.620 59 A CB -0.227 18.557 19.000 -0.359 0.000 0.821 59 A HN 0.279 nan 8.150 nan 0.000 0.443 60 E N -0.110 119.841 120.200 -0.414 0.000 2.038 60 E HA -0.142 4.207 4.350 -0.002 0.000 0.195 60 E C 2.382 178.946 176.600 -0.061 0.000 1.000 60 E CA 1.089 57.361 56.400 -0.212 0.000 0.803 60 E CB -0.326 29.295 29.700 -0.133 0.000 0.750 60 E HN 0.588 nan 8.360 nan 0.000 0.448 61 A N 1.148 123.926 122.820 -0.069 0.000 1.865 61 A HA -0.177 4.141 4.320 -0.002 0.000 0.217 61 A C 2.474 180.042 177.584 -0.027 0.000 1.191 61 A CA 2.024 54.033 52.037 -0.046 0.000 0.623 61 A CB -1.459 17.500 19.000 -0.068 0.000 0.826 61 A HN 0.395 nan 8.150 nan 0.000 0.444 62 G N -0.612 108.174 108.800 -0.022 0.000 2.440 62 G HA2 -0.053 3.905 3.960 -0.002 0.000 0.218 62 G HA3 -0.053 3.905 3.960 -0.002 0.000 0.218 62 G C 1.756 176.773 174.900 0.195 0.000 1.154 62 G CA 1.674 46.823 45.100 0.082 0.000 0.767 62 G HN 0.911 nan 8.290 nan 0.000 0.552 63 A N 0.641 123.537 122.820 0.127 0.000 1.940 63 A HA -0.074 4.244 4.320 -0.002 0.000 0.219 63 A C 2.323 179.971 177.584 0.108 0.000 1.176 63 A CA 2.128 54.246 52.037 0.134 0.000 0.631 63 A CB -0.342 18.757 19.000 0.164 0.000 0.814 63 A HN 0.420 nan 8.150 nan 0.000 0.446 64 K N -0.913 119.534 120.400 0.079 0.000 2.076 64 K HA -0.021 4.297 4.320 -0.002 0.000 0.204 64 K C 2.343 178.979 176.600 0.061 0.000 1.051 64 K CA 0.905 57.227 56.287 0.059 0.000 0.949 64 K CB -0.150 32.372 32.500 0.036 0.000 0.726 64 K HN 0.381 nan 8.250 nan 0.000 0.443 65 R N 0.967 121.508 120.500 0.069 0.000 2.097 65 R HA -0.138 4.200 4.340 -0.002 0.000 0.236 65 R C 2.363 178.746 176.300 0.138 0.000 1.135 65 R CA 1.435 57.587 56.100 0.086 0.000 0.934 65 R CB -0.743 29.586 30.300 0.049 0.000 0.846 65 R HN 0.171 nan 8.270 nan 0.000 0.431 66 L N 0.871 122.219 121.223 0.208 0.000 2.089 66 L HA -0.238 4.101 4.340 -0.002 0.000 0.213 66 L C 2.441 179.334 176.870 0.039 0.000 1.079 66 L CA 1.324 56.236 54.840 0.120 0.000 0.758 66 L CB -0.385 41.726 42.059 0.087 0.000 0.891 66 L HN 0.268 nan 8.230 nan 0.000 0.433 67 L N -0.807 120.445 121.223 0.048 0.000 2.217 67 L HA -0.134 4.204 4.340 -0.002 0.000 0.211 67 L C 2.737 179.617 176.870 0.018 0.000 1.107 67 L CA 1.091 55.947 54.840 0.027 0.000 0.783 67 L CB -0.449 41.632 42.059 0.036 0.000 0.919 67 L HN 0.357 nan 8.230 nan 0.000 0.442 68 S N -0.004 115.711 115.700 0.025 0.000 2.469 68 S HA -0.125 4.344 4.470 -0.002 0.000 0.238 68 S C 1.576 176.178 174.600 0.004 0.000 0.998 68 S CA 0.722 58.934 58.200 0.019 0.000 0.957 68 S CB -0.458 62.758 63.200 0.026 0.000 0.764 68 S HN 0.444 nan 8.310 nan 0.000 0.514 69 L N 1.372 122.580 121.223 -0.026 0.000 2.645 69 L HA 0.294 4.633 4.340 -0.002 0.000 0.234 69 L C 0.482 177.320 176.870 -0.053 0.000 1.165 69 L CA -0.131 54.653 54.840 -0.093 0.000 0.944 69 L CB -1.179 40.728 42.059 -0.253 0.000 1.149 69 L HN 0.358 nan 8.230 nan 0.000 0.446 70 N N 0.186 118.882 118.700 -0.006 0.000 2.721 70 N HA -0.203 4.535 4.740 -0.002 0.000 0.249 70 N C -0.493 175.027 175.510 0.017 0.000 1.072 70 N CA 0.050 53.110 53.050 0.017 0.000 0.710 70 N CB -0.775 37.734 38.487 0.037 0.000 0.993 70 N HN 0.281 nan 8.380 nan 0.000 0.547 71 L N 0.069 121.292 121.223 -0.001 0.000 2.312 71 L HA 0.390 4.729 4.340 -0.002 0.000 0.281 71 L C 0.517 177.395 176.870 0.015 0.000 1.070 71 L CA -0.419 54.424 54.840 0.004 0.000 0.805 71 L CB 1.031 43.078 42.059 -0.020 0.000 1.174 71 L HN -0.040 nan 8.230 nan 0.000 0.434 72 K N 2.230 122.643 120.400 0.023 0.000 2.110 72 K HA 0.303 4.622 4.320 -0.002 0.000 0.263 72 K C -0.466 176.148 176.600 0.024 0.000 0.975 72 K CA -0.778 55.524 56.287 0.024 0.000 0.895 72 K CB 1.127 33.644 32.500 0.029 0.000 1.060 72 K HN 0.284 nan 8.250 nan 0.000 0.448 73 K N 0.382 120.795 120.400 0.023 0.000 2.559 73 K HA 0.013 4.332 4.320 -0.002 0.000 0.279 73 K C 0.790 177.409 176.600 0.031 0.000 0.967 73 K CA 1.602 57.903 56.287 0.024 0.000 1.000 73 K CB -0.078 32.436 32.500 0.022 0.000 0.890 73 K HN 0.677 nan 8.250 nan 0.000 0.501 74 G N 2.527 111.347 108.800 0.032 0.000 2.299 74 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.237 74 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.237 74 G C -0.236 174.694 174.900 0.051 0.000 1.027 74 G CA 0.229 45.358 45.100 0.049 0.000 0.619 74 G HN 0.748 nan 8.290 nan 0.000 0.513 75 D N 1.193 121.615 120.400 0.036 0.000 2.419 75 D HA 0.459 5.097 4.640 -0.002 0.000 0.236 75 D C 1.055 177.353 176.300 -0.005 0.000 1.165 75 D CA 0.348 54.365 54.000 0.028 0.000 0.882 75 D CB 0.422 41.236 40.800 0.024 0.000 1.201 75 D HN 0.453 nan 8.370 nan 0.000 0.443 76 R N 0.188 120.677 120.500 -0.017 0.000 2.474 76 R HA 0.587 4.925 4.340 -0.002 0.000 0.295 76 R C -0.870 175.401 176.300 -0.047 0.000 0.980 76 R CA -0.767 55.299 56.100 -0.056 0.000 0.934 76 R CB 1.576 31.810 30.300 -0.110 0.000 1.101 76 R HN 0.081 nan 8.270 nan 0.000 0.469 77 V N 2.535 122.414 119.914 -0.060 0.000 2.380 77 V HA 0.401 4.519 4.120 -0.002 0.000 0.286 77 V C -0.173 175.895 176.094 -0.043 0.000 1.015 77 V CA -1.062 61.198 62.300 -0.067 0.000 0.834 77 V CB 1.527 33.282 31.823 -0.113 0.000 1.009 77 V HN 0.948 nan 8.190 nan 0.000 0.428 78 A N 6.738 129.540 122.820 -0.030 0.000 2.492 78 A HA 0.649 4.968 4.320 -0.002 0.000 0.254 78 A C -0.335 177.271 177.584 0.037 0.000 1.091 78 A CA 0.141 52.179 52.037 0.001 0.000 0.768 78 A CB -0.001 18.983 19.000 -0.028 0.000 1.028 78 A HN 0.810 nan 8.150 nan 0.000 0.498 79 L N 3.582 124.884 121.223 0.131 0.000 2.329 79 L HA 0.373 4.712 4.340 -0.002 0.000 0.279 79 L C -0.314 176.715 176.870 0.266 0.000 1.014 79 L CA -0.864 54.119 54.840 0.239 0.000 0.814 79 L CB 1.613 43.928 42.059 0.427 0.000 1.257 79 L HN 0.501 nan 8.230 nan 0.000 0.424 80 I N 3.087 123.805 120.570 0.248 0.000 2.329 80 I HA 0.083 4.251 4.170 -0.002 0.000 0.295 80 I C 0.867 177.055 176.117 0.119 0.000 1.109 80 I CA 0.129 61.525 61.300 0.159 0.000 1.297 80 I CB 1.002 39.084 38.000 0.137 0.000 1.433 80 I HN 0.643 nan 8.210 nan 0.000 0.509 81 A N 7.244 130.026 122.820 -0.062 0.000 2.981 81 A HA 0.192 4.511 4.320 -0.002 0.000 0.280 81 A C 0.673 178.034 177.584 -0.372 0.000 1.743 81 A CA -0.330 51.368 52.037 -0.564 0.000 1.430 81 A CB -0.573 18.163 19.000 -0.439 0.000 1.085 81 A HN 0.703 nan 8.150 nan 0.000 0.597 82 E N 0.312 120.373 120.200 -0.233 0.000 2.349 82 E HA 0.227 4.576 4.350 -0.002 0.000 0.262 82 E C -0.202 176.290 176.600 -0.179 0.000 1.088 82 E CA -0.265 56.066 56.400 -0.114 0.000 0.899 82 E CB 0.699 30.422 29.700 0.039 0.000 1.044 82 E HN 0.400 nan 8.360 nan 0.000 0.420 83 T N 2.127 116.517 114.554 -0.272 0.000 3.455 83 T HA 0.172 4.521 4.350 -0.002 0.000 0.286 83 T C -0.584 174.116 174.700 -0.001 0.000 1.157 83 T CA -0.259 61.606 62.100 -0.392 0.000 1.090 83 T CB -0.651 67.887 68.868 -0.550 0.000 1.112 83 T HN 0.420 nan 8.240 nan 0.000 0.779 84 S N 0.364 116.142 115.700 0.131 0.000 2.536 84 S HA 0.435 4.904 4.470 -0.002 0.000 0.271 84 S C 1.100 175.529 174.600 -0.285 0.000 1.134 84 S CA -0.780 57.248 58.200 -0.286 0.000 0.897 84 S CB 1.794 64.892 63.200 -0.171 0.000 1.094 84 S HN 0.173 nan 8.310 nan 0.000 0.473 85 S N 0.918 116.080 115.700 -0.896 0.000 2.407 85 S HA -0.210 4.259 4.470 -0.002 0.000 0.235 85 S C 1.476 176.062 174.600 -0.022 0.000 1.036 85 S CA 2.100 60.139 58.200 -0.268 0.000 1.013 85 S CB -0.632 62.403 63.200 -0.275 0.000 0.820 85 S HN 0.781 nan 8.310 nan 0.000 0.476 86 E N -0.667 119.469 120.200 -0.106 0.000 2.051 86 E HA -0.139 4.210 4.350 -0.002 0.000 0.192 86 E C 1.794 178.482 176.600 0.147 0.000 0.991 86 E CA 1.429 57.775 56.400 -0.089 0.000 0.799 86 E CB -0.309 29.074 29.700 -0.528 0.000 0.748 86 E HN 0.737 nan 8.360 nan 0.000 0.449 87 F N 1.484 121.471 119.950 0.063 0.000 2.146 87 F HA -0.177 4.349 4.527 -0.002 0.000 0.298 87 F C 2.055 178.012 175.800 0.263 0.000 1.096 87 F CA 0.887 59.036 58.000 0.248 0.000 1.275 87 F CB -0.216 38.921 39.000 0.229 0.000 1.008 87 F HN -0.228 nan 8.300 nan 0.000 0.480 88 V N 0.989 120.981 119.914 0.130 0.000 2.255 88 V HA -0.319 3.800 4.120 -0.002 0.000 0.247 88 V C 2.282 178.483 176.094 0.177 0.000 1.051 88 V CA 2.413 64.760 62.300 0.078 0.000 1.018 88 V CB -0.939 31.064 31.823 0.299 0.000 0.641 88 V HN 0.359 nan 8.190 nan 0.000 0.445 89 E N 0.569 120.889 120.200 0.200 0.000 2.058 89 E HA -0.236 4.113 4.350 -0.002 0.000 0.194 89 E C 2.347 179.090 176.600 0.239 0.000 0.997 89 E CA 1.442 57.972 56.400 0.217 0.000 0.801 89 E CB -0.463 29.349 29.700 0.187 0.000 0.746 89 E HN 0.591 nan 8.360 nan 0.000 0.450 90 A N 1.004 123.968 122.820 0.240 0.000 1.908 90 A HA -0.226 4.092 4.320 -0.002 0.000 0.218 90 A C 2.026 179.595 177.584 -0.026 0.000 1.181 90 A CA 1.410 53.535 52.037 0.147 0.000 0.627 90 A CB -0.830 18.226 19.000 0.093 0.000 0.818 90 A HN 0.352 nan 8.150 nan 0.000 0.445 91 F N -0.836 118.928 119.950 -0.310 0.000 2.102 91 F HA -0.137 4.388 4.527 -0.002 0.000 0.298 91 F C 1.919 177.573 175.800 -0.244 0.000 1.105 91 F CA 1.918 59.670 58.000 -0.413 0.000 1.239 91 F CB -0.252 38.297 39.000 -0.752 0.000 0.991 91 F HN 0.210 nan 8.300 nan 0.000 0.474 92 F N 0.272 120.238 119.950 0.026 0.000 2.259 92 F HA 0.006 4.531 4.527 -0.003 0.000 0.298 92 F C 2.511 178.352 175.800 0.068 0.000 1.088 92 F CA 0.937 58.975 58.000 0.063 0.000 1.358 92 F CB -1.147 37.943 39.000 0.151 0.000 1.040 92 F HN 0.053 nan 8.300 nan 0.000 0.505 93 A N -0.883 122.051 122.820 0.190 0.000 1.948 93 A HA -0.258 4.061 4.320 -0.002 0.000 0.220 93 A C 2.289 179.932 177.584 0.097 0.000 1.177 93 A CA 2.021 54.150 52.037 0.152 0.000 0.636 93 A CB -1.535 17.613 19.000 0.246 0.000 0.815 93 A HN 0.493 nan 8.150 nan 0.000 0.449 94 C N -1.190 118.083 119.300 -0.045 0.000 2.446 94 C HA -0.072 4.387 4.460 -0.002 0.000 0.277 94 C C 2.918 177.865 174.990 -0.072 0.000 1.275 94 C CA 1.059 60.005 59.018 -0.120 0.000 1.727 94 C CB -0.958 26.613 27.740 -0.281 0.000 2.010 94 C HN 0.622 nan 8.230 nan 0.000 0.486 95 Q N -0.108 119.634 119.800 -0.096 0.000 2.061 95 Q HA -0.177 4.161 4.340 -0.002 0.000 0.204 95 Q C 1.848 177.914 176.000 0.110 0.000 0.984 95 Q CA 1.875 57.682 55.803 0.006 0.000 0.846 95 Q CB -0.761 27.998 28.738 0.035 0.000 0.902 95 Q HN 0.780 nan 8.270 nan 0.000 0.421 96 Y N 0.311 120.640 120.300 0.047 0.000 2.293 96 Y HA -0.051 4.498 4.550 -0.002 0.000 0.291 96 Y C 2.158 178.075 175.900 0.030 0.000 1.137 96 Y CA 1.033 59.163 58.100 0.051 0.000 1.202 96 Y CB -0.305 38.197 38.460 0.071 0.000 0.990 96 Y HN 0.126 nan 8.280 nan 0.000 0.537 97 A N -0.723 122.201 122.820 0.173 0.000 2.251 97 A HA 0.370 4.689 4.320 -0.002 0.000 0.209 97 A C 2.045 179.659 177.584 0.050 0.000 1.187 97 A CA 0.764 52.858 52.037 0.096 0.000 0.823 97 A CB -1.125 17.921 19.000 0.078 0.000 0.846 97 A HN 0.564 nan 8.150 nan 0.000 0.486 98 G N -0.972 107.854 108.800 0.042 0.000 2.166 98 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.260 98 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.260 98 G C 0.134 175.043 174.900 0.014 0.000 0.986 98 G CA 0.620 45.738 45.100 0.029 0.000 0.683 98 G HN 0.480 nan 8.290 nan 0.000 0.527 99 L N -0.073 121.145 121.223 -0.008 0.000 2.399 99 L HA 0.537 4.876 4.340 -0.002 0.000 0.266 99 L C 0.883 177.712 176.870 -0.068 0.000 1.114 99 L CA -1.125 53.695 54.840 -0.033 0.000 0.804 99 L CB 1.516 43.546 42.059 -0.047 0.000 1.146 99 L HN -0.097 nan 8.230 nan 0.000 0.451 100 V N 2.444 122.320 119.914 -0.063 0.000 2.372 100 V HA 0.261 4.379 4.120 -0.002 0.000 0.261 100 V C 0.690 176.733 176.094 -0.085 0.000 1.055 100 V CA -0.498 61.754 62.300 -0.080 0.000 0.930 100 V CB 0.867 32.647 31.823 -0.071 0.000 1.031 100 V HN 0.845 nan 8.190 nan 0.000 0.479 101 A N 5.390 128.140 122.820 -0.117 0.000 2.440 101 A HA 0.573 4.891 4.320 -0.002 0.000 0.251 101 A C -0.160 177.496 177.584 0.121 0.000 1.089 101 A CA -0.151 51.841 52.037 -0.075 0.000 0.779 101 A CB 0.472 19.260 19.000 -0.354 0.000 1.022 101 A HN 0.757 nan 8.150 nan 0.000 0.492 102 V N 5.253 125.254 119.914 0.144 0.000 2.454 102 V HA 0.250 4.368 4.120 -0.002 0.000 0.267 102 V C -2.646 173.585 176.094 0.228 0.000 0.993 102 V CA -1.253 61.165 62.300 0.197 0.000 0.836 102 V CB 1.241 33.119 31.823 0.092 0.000 1.055 102 V HN 0.750 nan 8.190 nan 0.000 0.452 103 P HA 0.349 nan 4.420 nan 0.000 0.276 103 P C -0.623 176.796 177.300 0.199 0.000 1.243 103 P CA 0.186 63.472 63.100 0.311 0.000 0.768 103 P CB 0.736 32.623 31.700 0.312 0.000 0.856 104 L N 2.072 123.373 121.223 0.130 0.000 2.342 104 L HA 0.732 5.071 4.340 -0.002 0.000 0.271 104 L C 0.475 177.331 176.870 -0.022 0.000 1.008 104 L CA -1.293 53.564 54.840 0.028 0.000 0.818 104 L CB 1.899 43.938 42.059 -0.034 0.000 1.296 104 L HN 0.282 nan 8.230 nan 0.000 0.427 105 A N 2.635 125.350 122.820 -0.175 0.000 2.354 105 A HA 0.537 4.856 4.320 -0.002 0.000 0.269 105 A C 0.182 177.575 177.584 -0.319 0.000 1.109 105 A CA -0.579 51.079 52.037 -0.631 0.000 0.800 105 A CB 0.285 18.618 19.000 -1.112 0.000 1.045 105 A HN 0.704 nan 8.150 nan 0.000 0.489 106 I N -0.232 119.998 120.570 -0.567 0.000 3.494 106 I HA 0.263 4.431 4.170 -0.002 0.000 0.266 106 I C -2.288 173.373 176.117 -0.761 0.000 1.264 106 I CA -1.530 59.261 61.300 -0.848 0.000 1.230 106 I CB -0.527 36.813 38.000 -1.101 0.000 1.420 106 I HN 0.297 nan 8.210 nan 0.000 0.675 110 V N 0.611 120.554 119.914 0.048 0.000 2.697 110 V HA 0.633 4.751 4.120 -0.002 0.000 0.300 110 V C 0.841 176.952 176.094 0.029 0.000 1.115 110 V CA 0.834 63.154 62.300 0.033 0.000 0.912 110 V CB 0.868 32.705 31.823 0.024 0.000 1.024 110 V HN 2.555 nan 8.190 nan 0.000 0.431 111 G N 4.014 112.828 108.800 0.024 0.000 2.339 111 G HA2 -0.200 3.758 3.960 -0.002 0.000 0.209 111 G HA3 -0.200 3.758 3.960 -0.002 0.000 0.209 111 G C 0.551 175.462 174.900 0.019 0.000 1.015 111 G CA 0.420 45.530 45.100 0.017 0.000 0.635 111 G HN 0.606 nan 8.290 nan 0.000 0.499 112 Q N 0.210 120.028 119.800 0.030 0.000 2.360 112 Q HA 0.277 4.616 4.340 -0.002 0.000 0.202 112 Q C 2.543 178.588 176.000 0.075 0.000 0.915 112 Q CA 0.642 56.471 55.803 0.043 0.000 0.943 112 Q CB 0.177 28.944 28.738 0.048 0.000 1.064 112 Q HN 0.659 nan 8.270 nan 0.000 0.511 113 R N 1.060 121.597 120.500 0.060 0.000 2.280 113 R HA -0.094 4.245 4.340 -0.002 0.000 0.207 113 R C 1.314 177.700 176.300 0.142 0.000 1.043 113 R CA 1.232 57.379 56.100 0.080 0.000 1.006 113 R CB -0.507 29.811 30.300 0.030 0.000 0.885 113 R HN 0.216 nan 8.270 nan 0.000 0.467 114 D N -0.897 119.562 120.400 0.099 0.000 2.216 114 D HA -0.080 4.559 4.640 -0.002 0.000 0.208 114 D C 2.083 178.433 176.300 0.083 0.000 0.960 114 D CA 1.546 55.597 54.000 0.085 0.000 0.861 114 D CB 0.165 40.992 40.800 0.044 0.000 0.985 114 D HN 0.417 nan 8.370 nan 0.000 0.493 115 S N -0.050 115.696 115.700 0.077 0.000 2.365 115 S HA -0.220 4.249 4.470 -0.002 0.000 0.225 115 S C 1.904 176.552 174.600 0.080 0.000 1.039 115 S CA 1.401 59.636 58.200 0.058 0.000 1.033 115 S CB -0.531 62.701 63.200 0.054 0.000 0.887 115 S HN 0.422 nan 8.310 nan 0.000 0.447 116 W N 1.702 122.967 121.300 -0.059 0.000 2.333 116 W HA -0.105 4.554 4.660 -0.001 0.000 0.316 116 W C 2.726 179.199 176.519 -0.076 0.000 1.215 116 W CA 1.922 59.216 57.345 -0.085 0.000 1.278 116 W CB -0.891 28.510 29.460 -0.099 0.000 1.154 116 W HN 0.299 nan 8.180 nan 0.000 0.486 117 S N 0.218 116.021 115.700 0.172 0.000 2.359 117 S HA -0.230 4.239 4.470 -0.002 0.000 0.224 117 S C 2.007 176.539 174.600 -0.114 0.000 1.035 117 S CA 1.645 59.856 58.200 0.018 0.000 1.018 117 S CB -1.161 62.114 63.200 0.125 0.000 0.876 117 S HN 0.412 nan 8.310 nan 0.000 0.448 118 A N 1.737 124.515 122.820 -0.070 0.000 1.884 118 A HA -0.254 4.064 4.320 -0.002 0.000 0.219 118 A C 2.054 179.538 177.584 -0.165 0.000 1.197 118 A CA 2.027 54.006 52.037 -0.096 0.000 0.637 118 A CB -0.656 18.304 19.000 -0.066 0.000 0.827 118 A HN 0.470 nan 8.150 nan 0.000 0.450 119 K N -1.135 119.139 120.400 -0.210 0.000 2.020 119 K HA -0.178 4.140 4.320 -0.002 0.000 0.212 119 K C 1.964 178.335 176.600 -0.381 0.000 1.050 119 K CA 1.595 57.715 56.287 -0.278 0.000 0.929 119 K CB -0.434 31.877 32.500 -0.315 0.000 0.714 119 K HN 0.413 nan 8.250 nan 0.000 0.443 120 L N 1.830 122.716 121.223 -0.561 0.000 2.079 120 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 120 L C 2.032 178.689 176.870 -0.354 0.000 1.081 120 L CA 1.750 56.224 54.840 -0.610 0.000 0.752 120 L CB -0.404 41.132 42.059 -0.873 0.000 0.896 120 L HN 0.213 nan 8.230 nan 0.000 0.433 121 Q N -0.692 118.958 119.800 -0.250 0.000 2.172 121 Q HA -0.056 4.282 4.340 -0.002 0.000 0.200 121 Q C 2.096 178.006 176.000 -0.149 0.000 0.964 121 Q CA 1.272 56.980 55.803 -0.159 0.000 0.855 121 Q CB -0.499 28.177 28.738 -0.103 0.000 0.918 121 Q HN 0.683 nan 8.270 nan 0.000 0.444 122 G N 1.686 110.385 108.800 -0.169 0.000 2.403 122 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.216 122 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.216 122 G C 1.435 176.238 174.900 -0.162 0.000 1.154 122 G CA 0.064 45.081 45.100 -0.138 0.000 0.784 122 G HN 0.208 nan 8.290 nan 0.000 0.538 123 L N 0.274 121.334 121.223 -0.270 0.000 2.042 123 L HA -0.018 4.321 4.340 -0.002 0.000 0.210 123 L C 2.610 179.277 176.870 -0.338 0.000 1.076 123 L CA 1.626 56.199 54.840 -0.446 0.000 0.749 123 L CB -0.841 40.898 42.059 -0.534 0.000 0.893 123 L HN 0.100 nan 8.230 nan 0.000 0.432 124 L N 0.365 121.451 121.223 -0.229 0.000 2.056 124 L HA -0.049 4.290 4.340 -0.002 0.000 0.207 124 L C 2.888 179.720 176.870 -0.064 0.000 1.078 124 L CA 1.853 56.611 54.840 -0.138 0.000 0.749 124 L CB -1.723 40.270 42.059 -0.110 0.000 0.901 124 L HN 0.307 nan 8.230 nan 0.000 0.433 125 A N -1.863 120.925 122.820 -0.054 0.000 1.972 125 A HA -0.208 4.110 4.320 -0.002 0.000 0.219 125 A C 2.635 180.252 177.584 0.055 0.000 1.169 125 A CA 1.899 53.934 52.037 -0.003 0.000 0.635 125 A CB -0.674 18.317 19.000 -0.015 0.000 0.810 125 A HN 0.401 nan 8.150 nan 0.000 0.446 126 S N -1.224 114.515 115.700 0.065 0.000 2.395 126 S HA -0.116 4.352 4.470 -0.002 0.000 0.225 126 S C 1.650 176.460 174.600 0.349 0.000 1.027 126 S CA 1.519 59.846 58.200 0.212 0.000 0.965 126 S CB -0.436 62.944 63.200 0.300 0.000 0.812 126 S HN 1.053 nan 8.310 nan 0.000 0.482 127 C N -0.297 119.114 119.300 0.184 0.000 3.642 127 C HA 0.567 5.026 4.460 -0.002 0.000 0.305 127 C C 0.278 175.312 174.990 0.074 0.000 1.492 127 C CA -0.496 58.593 59.018 0.119 0.000 1.809 127 C CB -1.118 26.499 27.740 -0.205 0.000 2.639 127 C HN 0.426 nan 8.230 nan 0.000 0.672 128 Q N 0.947 120.786 119.800 0.064 0.000 2.437 128 Q HA -0.133 4.205 4.340 -0.002 0.000 0.354 128 Q C -2.412 173.600 176.000 0.020 0.000 1.402 128 Q CA 0.848 56.679 55.803 0.048 0.000 1.020 128 Q CB -1.731 27.062 28.738 0.091 0.000 1.220 128 Q HN 0.547 nan 8.270 nan 0.000 0.368 129 P HA 0.099 nan 4.420 nan 0.000 0.269 129 P C 0.121 177.434 177.300 0.021 0.000 1.209 129 P CA 0.341 63.431 63.100 -0.017 0.000 0.776 129 P CB 0.914 32.591 31.700 -0.039 0.000 0.876 130 A N 1.316 124.158 122.820 0.037 0.000 2.267 130 A HA 0.568 4.886 4.320 -0.002 0.000 0.213 130 A C 0.721 178.398 177.584 0.155 0.000 1.192 130 A CA 0.935 53.027 52.037 0.091 0.000 0.851 130 A CB -0.293 18.757 19.000 0.084 0.000 0.881 130 A HN 0.649 nan 8.150 nan 0.000 0.494 131 A N -0.869 121.997 122.820 0.078 0.000 2.608 131 A HA 0.657 4.975 4.320 -0.002 0.000 0.292 131 A C -1.364 176.227 177.584 0.011 0.000 1.066 131 A CA -0.228 51.856 52.037 0.078 0.000 0.676 131 A CB 0.607 19.606 19.000 -0.001 0.000 1.277 131 A HN 0.831 nan 8.150 nan 0.000 0.413 132 I N 1.274 121.852 120.570 0.014 0.000 2.548 132 I HA 0.616 4.784 4.170 -0.002 0.000 0.287 132 I C -1.729 174.359 176.117 -0.049 0.000 1.103 132 I CA -0.851 60.441 61.300 -0.014 0.000 1.049 132 I CB 1.128 39.140 38.000 0.021 0.000 1.232 132 I HN 0.599 nan 8.210 nan 0.000 0.429 133 I N 6.740 127.237 120.570 -0.122 0.000 2.359 133 I HA 0.442 4.610 4.170 -0.002 0.000 0.294 133 I C 0.041 176.091 176.117 -0.112 0.000 0.987 133 I CA -0.255 60.903 61.300 -0.238 0.000 1.225 133 I CB 1.874 39.564 38.000 -0.516 0.000 1.366 133 I HN 0.547 nan 8.210 nan 0.000 0.466 134 T N 3.589 118.103 114.554 -0.066 0.000 2.883 134 T HA 0.629 4.977 4.350 -0.002 0.000 0.296 134 T C -0.210 174.663 174.700 0.288 0.000 1.117 134 T CA -0.494 61.699 62.100 0.156 0.000 1.006 134 T CB 1.751 70.709 68.868 0.149 0.000 1.191 134 T HN 0.729 nan 8.240 nan 0.000 0.508 135 G N 0.883 109.904 108.800 0.368 0.000 2.507 135 G HA2 0.307 4.266 3.960 -0.002 0.000 0.271 135 G HA3 0.307 4.266 3.960 -0.002 0.000 0.271 135 G C 0.652 175.582 174.900 0.050 0.000 1.189 135 G CA -0.367 44.871 45.100 0.230 0.000 0.859 135 G HN 0.797 nan 8.290 nan 0.000 0.542 136 D N -0.161 120.204 120.400 -0.058 0.000 2.133 136 D HA -0.184 4.455 4.640 -0.002 0.000 0.195 136 D C 1.999 178.183 176.300 -0.193 0.000 0.997 136 D CA 1.590 55.510 54.000 -0.133 0.000 0.840 136 D CB -0.023 40.705 40.800 -0.120 0.000 0.947 136 D HN 0.778 nan 8.370 nan 0.000 0.452 137 E N -0.244 119.763 120.200 -0.321 0.000 2.114 137 E HA -0.209 4.139 4.350 -0.002 0.000 0.199 137 E C 1.469 177.653 176.600 -0.692 0.000 1.008 137 E CA 1.458 57.477 56.400 -0.635 0.000 0.810 137 E CB -0.188 28.899 29.700 -1.021 0.000 0.739 137 E HN 0.425 nan 8.360 nan 0.000 0.456 138 W N -0.278 120.952 121.300 -0.117 0.000 3.278 138 W HA 0.183 4.842 4.660 -0.002 0.000 0.308 138 W C 1.575 178.032 176.519 -0.103 0.000 1.253 138 W CA -0.899 56.353 57.345 -0.156 0.000 1.759 138 W CB 0.045 29.392 29.460 -0.189 0.000 1.093 138 W HN 0.146 nan 8.180 nan 0.000 0.648 139 L N 2.474 123.719 121.223 0.037 0.000 1.990 139 L HA -0.125 4.213 4.340 -0.002 0.000 0.213 139 L C -0.498 176.394 176.870 0.035 0.000 1.072 139 L CA 2.321 57.160 54.840 -0.003 0.000 0.755 139 L CB -1.883 40.107 42.059 -0.114 0.000 0.889 139 L HN -0.211 nan 8.230 nan 0.000 0.432 140 P HA -0.208 nan 4.420 nan 0.000 0.212 140 P C 2.001 179.338 177.300 0.062 0.000 1.178 140 P CA 1.261 64.381 63.100 0.032 0.000 0.915 140 P CB -0.190 31.506 31.700 -0.005 0.000 0.788 141 L N -0.465 120.795 121.223 0.063 0.000 2.034 141 L HA -0.210 4.128 4.340 -0.002 0.000 0.217 141 L C 2.321 179.303 176.870 0.186 0.000 1.077 141 L CA 1.925 56.825 54.840 0.099 0.000 0.769 141 L CB -1.374 40.712 42.059 0.046 0.000 0.890 141 L HN -0.179 nan 8.230 nan 0.000 0.435 142 V N -0.164 119.873 119.914 0.205 0.000 2.233 142 V HA -0.367 3.752 4.120 -0.002 0.000 0.247 142 V C 2.365 178.564 176.094 0.175 0.000 1.050 142 V CA 2.252 64.696 62.300 0.240 0.000 1.010 142 V CB -0.855 31.086 31.823 0.197 0.000 0.637 142 V HN 0.552 nan 8.190 nan 0.000 0.444 143 N N 0.291 119.076 118.700 0.142 0.000 2.104 143 N HA -0.176 4.562 4.740 -0.002 0.000 0.190 143 N C 1.864 177.453 175.510 0.132 0.000 1.024 143 N CA 1.638 54.774 53.050 0.143 0.000 0.853 143 N CB -0.228 38.345 38.487 0.143 0.000 1.008 143 N HN 0.522 nan 8.380 nan 0.000 0.424 144 A N 0.691 123.562 122.820 0.085 0.000 2.067 144 A HA 0.089 4.407 4.320 -0.002 0.000 0.219 144 A C 2.181 179.783 177.584 0.031 0.000 1.158 144 A CA 1.624 53.663 52.037 0.002 0.000 0.661 144 A CB -0.205 18.791 19.000 -0.006 0.000 0.801 144 A HN 0.364 nan 8.150 nan 0.000 0.452 145 A N -0.855 122.033 122.820 0.115 0.000 2.014 145 A HA 0.155 4.473 4.320 -0.002 0.000 0.210 145 A C 1.938 179.584 177.584 0.104 0.000 1.188 145 A CA 1.444 53.551 52.037 0.115 0.000 0.731 145 A CB -0.644 18.456 19.000 0.166 0.000 0.858 145 A HN 0.656 nan 8.150 nan 0.000 0.464 146 T N -3.356 111.269 114.554 0.118 0.000 3.366 146 T HA 0.092 4.441 4.350 -0.002 0.000 0.249 146 T C 1.180 175.958 174.700 0.129 0.000 1.028 146 T CA 0.483 62.639 62.100 0.093 0.000 0.938 146 T CB -0.594 68.322 68.868 0.080 0.000 1.046 146 T HN 0.417 nan 8.240 nan 0.000 0.587 147 H N 2.511 121.599 119.070 0.030 0.000 2.390 147 H HA -0.065 4.490 4.556 -0.002 0.000 0.298 147 H C 0.640 175.975 175.328 0.013 0.000 1.106 147 H CA 1.834 57.897 56.048 0.026 0.000 1.297 147 H CB -0.102 29.675 29.762 0.026 0.000 1.375 147 H HN 0.527 nan 8.280 nan 0.000 0.509 148 D N -0.926 119.500 120.400 0.042 0.000 2.501 148 D HA 0.126 4.764 4.640 -0.002 0.000 0.224 148 D C -0.490 175.800 176.300 -0.017 0.000 1.202 148 D CA -0.139 53.845 54.000 -0.027 0.000 0.829 148 D CB 0.265 41.062 40.800 -0.006 0.000 1.023 148 D HN 0.235 nan 8.370 nan 0.000 0.499 149 N N 1.488 120.186 118.700 -0.005 0.000 2.707 149 N HA 0.136 4.874 4.740 -0.002 0.000 0.235 149 N C -1.990 173.509 175.510 -0.018 0.000 1.028 149 N CA -1.161 51.883 53.050 -0.010 0.000 0.906 149 N CB 1.973 40.459 38.487 -0.003 0.000 1.131 149 N HN -0.022 nan 8.380 nan 0.000 0.509 150 P HA -0.102 nan 4.420 nan 0.000 0.218 150 P C 1.173 178.436 177.300 -0.062 0.000 1.152 150 P CA 0.949 64.021 63.100 -0.047 0.000 0.826 150 P CB 0.292 31.963 31.700 -0.048 0.000 0.790 151 E N 0.127 120.300 120.200 -0.045 0.000 2.505 151 E HA -0.063 4.286 4.350 -0.002 0.000 0.197 151 E C -0.021 176.551 176.600 -0.046 0.000 1.111 151 E CA 0.182 56.553 56.400 -0.047 0.000 0.887 151 E CB -0.860 28.833 29.700 -0.012 0.000 0.913 151 E HN 0.204 nan 8.360 nan 0.000 0.517 152 L N 1.937 123.131 121.223 -0.047 0.000 2.298 152 L HA 0.328 4.667 4.340 -0.002 0.000 0.284 152 L C -1.093 175.767 176.870 -0.016 0.000 1.013 152 L CA -0.987 53.854 54.840 0.001 0.000 0.824 152 L CB 1.035 43.107 42.059 0.021 0.000 1.221 152 L HN -0.075 nan 8.230 nan 0.000 0.418 153 H N 3.219 122.314 119.070 0.042 0.000 2.803 153 H HA 0.380 4.934 4.556 -0.003 0.000 0.330 153 H C -0.489 174.886 175.328 0.079 0.000 1.057 153 H CA 0.173 56.262 56.048 0.068 0.000 1.458 153 H CB 0.895 30.694 29.762 0.062 0.000 1.470 153 H HN 0.377 nan 8.280 nan 0.000 0.560 154 V N 5.597 125.653 119.914 0.236 0.000 2.334 154 V HA 0.185 4.304 4.120 -0.002 0.000 0.281 154 V C -0.801 175.461 176.094 0.279 0.000 1.016 154 V CA -0.638 61.784 62.300 0.203 0.000 0.832 154 V CB 0.790 32.724 31.823 0.186 0.000 0.999 154 V HN 0.419 nan 8.190 nan 0.000 0.439 155 L N 4.918 126.235 121.223 0.158 0.000 2.333 155 L HA 0.567 4.905 4.340 -0.002 0.000 0.280 155 L C 0.610 177.401 176.870 -0.132 0.000 1.004 155 L CA 0.147 55.093 54.840 0.176 0.000 0.820 155 L CB 2.028 44.189 42.059 0.170 0.000 1.247 155 L HN 0.745 nan 8.230 nan 0.000 0.416 156 S N 0.626 116.002 115.700 -0.539 0.000 2.600 156 S HA 0.117 4.586 4.470 -0.002 0.000 0.265 156 S C 1.106 175.606 174.600 -0.167 0.000 1.325 156 S CA 0.029 57.888 58.200 -0.568 0.000 1.002 156 S CB 0.382 62.887 63.200 -1.159 0.000 0.921 156 S HN 0.685 nan 8.310 nan 0.000 0.554 157 H N 1.021 120.065 119.070 -0.043 0.000 2.421 157 H HA 0.073 4.627 4.556 -0.002 0.000 0.298 157 H C 2.284 177.691 175.328 0.131 0.000 1.087 157 H CA 1.965 58.104 56.048 0.151 0.000 1.330 157 H CB -0.483 29.356 29.762 0.129 0.000 1.388 157 H HN 0.766 nan 8.280 nan 0.000 0.526 158 A N 0.529 123.428 122.820 0.132 0.000 1.855 158 A HA -0.172 4.146 4.320 -0.002 0.000 0.215 158 A C 1.634 179.384 177.584 0.278 0.000 1.191 158 A CA 1.418 53.546 52.037 0.151 0.000 0.613 158 A CB -0.884 18.195 19.000 0.131 0.000 0.829 158 A HN 0.466 nan 8.150 nan 0.000 0.442 159 W N -0.708 120.659 121.300 0.112 0.000 2.335 159 W HA -0.167 4.491 4.660 -0.002 0.000 0.311 159 W C 2.080 178.678 176.519 0.132 0.000 1.213 159 W CA 0.545 57.951 57.345 0.102 0.000 1.274 159 W CB -1.867 27.656 29.460 0.104 0.000 1.148 159 W HN 0.451 nan 8.180 nan 0.000 0.498 160 F N 2.147 122.221 119.950 0.206 0.000 2.065 160 F HA -0.225 4.300 4.527 -0.003 0.000 0.298 160 F C 2.050 177.903 175.800 0.088 0.000 1.112 160 F CA 2.036 60.093 58.000 0.094 0.000 1.212 160 F CB -0.758 38.234 39.000 -0.012 0.000 0.975 160 F HN -0.166 nan 8.300 nan 0.000 0.476 161 K N 0.036 120.284 120.400 -0.254 0.000 2.283 161 K HA 0.009 4.328 4.320 -0.002 0.000 0.202 161 K C 1.965 178.474 176.600 -0.153 0.000 1.048 161 K CA 0.874 56.946 56.287 -0.359 0.000 0.948 161 K CB -0.407 31.995 32.500 -0.163 0.000 0.742 161 K HN 0.365 nan 8.250 nan 0.000 0.458 162 A N 0.790 123.604 122.820 -0.009 0.000 2.218 162 A HA 0.062 4.381 4.320 -0.002 0.000 0.209 162 A C 0.633 178.231 177.584 0.023 0.000 1.168 162 A CA 0.032 52.089 52.037 0.033 0.000 0.804 162 A CB 0.001 19.065 19.000 0.107 0.000 0.834 162 A HN 0.022 nan 8.150 nan 0.000 0.482 163 L N 0.291 121.526 121.223 0.020 0.000 2.476 163 L HA 0.316 4.654 4.340 -0.002 0.000 0.264 163 L C -2.240 174.631 176.870 0.001 0.000 1.224 163 L CA -1.618 53.242 54.840 0.034 0.000 0.821 163 L CB -0.154 41.955 42.059 0.084 0.000 1.101 163 L HN 0.032 nan 8.230 nan 0.000 0.488 164 P HA 0.194 nan 4.420 nan 0.000 0.288 164 P C -1.185 176.119 177.300 0.007 0.000 1.267 164 P CA -0.715 62.387 63.100 0.005 0.000 0.815 164 P CB 0.543 32.249 31.700 0.010 0.000 0.989 165 E N 1.723 121.923 120.200 -0.000 0.000 2.463 165 E HA 0.107 4.456 4.350 -0.002 0.000 0.248 165 E C 0.271 176.879 176.600 0.014 0.000 1.106 165 E CA 0.197 56.601 56.400 0.006 0.000 0.946 165 E CB -0.050 29.650 29.700 0.001 0.000 0.971 165 E HN 0.434 nan 8.360 nan 0.000 0.478 166 A N 4.424 127.257 122.820 0.022 0.000 2.537 166 A HA -0.095 4.223 4.320 -0.002 0.000 0.260 166 A C 0.599 178.195 177.584 0.020 0.000 1.082 166 A CA 0.015 52.065 52.037 0.022 0.000 0.765 166 A CB 0.003 19.018 19.000 0.026 0.000 1.019 166 A HN 0.503 nan 8.150 nan 0.000 0.507 167 D N 3.067 123.477 120.400 0.017 0.000 2.489 167 D HA 0.266 4.905 4.640 -0.002 0.000 0.237 167 D C -0.747 175.563 176.300 0.017 0.000 1.212 167 D CA 0.614 54.623 54.000 0.015 0.000 1.058 167 D CB 0.136 40.943 40.800 0.012 0.000 1.098 167 D HN 0.275 nan 8.370 nan 0.000 0.509 168 V N 1.777 121.703 119.914 0.021 0.000 3.147 168 V HA 0.628 4.746 4.120 -0.002 0.000 0.306 168 V C -1.209 174.901 176.094 0.026 0.000 1.209 168 V CA -0.803 61.510 62.300 0.022 0.000 1.023 168 V CB 2.207 34.044 31.823 0.024 0.000 1.059 168 V HN 0.412 nan 8.190 nan 0.000 0.435 169 A N 4.915 127.749 122.820 0.024 0.000 2.350 169 A HA 0.621 4.939 4.320 -0.002 0.000 0.293 169 A C -0.532 177.070 177.584 0.031 0.000 1.231 169 A CA -0.247 51.806 52.037 0.026 0.000 0.883 169 A CB -0.106 18.905 19.000 0.020 0.000 1.133 169 A HN 0.845 nan 8.150 nan 0.000 0.533 170 L N 3.701 124.950 121.223 0.044 0.000 2.562 170 L HA 0.025 4.363 4.340 -0.002 0.000 0.271 170 L C 1.131 178.020 176.870 0.031 0.000 1.167 170 L CA 0.862 55.735 54.840 0.055 0.000 0.917 170 L CB 0.131 42.249 42.059 0.099 0.000 1.187 170 L HN 0.771 nan 8.230 nan 0.000 0.482 171 Q N 3.485 123.295 119.800 0.017 0.000 2.304 171 Q HA 0.272 4.611 4.340 -0.002 0.000 0.260 171 Q C -0.145 175.835 176.000 -0.034 0.000 0.965 171 Q CA -0.818 54.983 55.803 -0.005 0.000 0.898 171 Q CB 0.906 29.642 28.738 -0.002 0.000 1.196 171 Q HN 0.285 nan 8.270 nan 0.000 0.402 172 R N 2.890 123.358 120.500 -0.053 0.000 2.389 172 R HA 0.294 4.633 4.340 -0.002 0.000 0.295 172 R C -2.230 173.999 176.300 -0.119 0.000 1.075 172 R CA -1.204 54.835 56.100 -0.102 0.000 1.005 172 R CB 0.135 30.384 30.300 -0.086 0.000 0.987 172 R HN 0.520 nan 8.270 nan 0.000 0.452 173 P HA 0.098 nan 4.420 nan 0.000 0.274 173 P C -1.089 176.080 177.300 -0.218 0.000 1.231 173 P CA -0.582 62.392 63.100 -0.211 0.000 0.790 173 P CB 1.010 32.487 31.700 -0.373 0.000 0.951 174 V N 1.166 120.997 119.914 -0.137 0.000 2.850 174 V HA 0.450 4.569 4.120 -0.002 0.000 0.315 174 V C -1.948 174.112 176.094 -0.056 0.000 1.064 174 V CA -2.383 59.861 62.300 -0.094 0.000 0.979 174 V CB 1.461 33.258 31.823 -0.043 0.000 1.039 174 V HN 0.299 nan 8.190 nan 0.000 0.452 175 P HA -0.114 nan 4.420 nan 0.000 0.217 175 P C 0.968 178.313 177.300 0.076 0.000 1.151 175 P CA 2.097 65.221 63.100 0.040 0.000 0.849 175 P CB -0.093 31.617 31.700 0.017 0.000 0.787 176 N N -1.628 117.097 118.700 0.042 0.000 2.336 176 N HA 0.000 4.739 4.740 -0.002 0.000 0.189 176 N C -0.128 175.409 175.510 0.045 0.000 1.113 176 N CA -0.283 52.787 53.050 0.032 0.000 0.858 176 N CB -0.074 38.418 38.487 0.008 0.000 0.970 176 N HN 0.127 nan 8.380 nan 0.000 0.471 177 D N 0.894 121.350 120.400 0.092 0.000 2.382 177 D HA 0.101 4.740 4.640 -0.002 0.000 0.240 177 D C 0.406 176.745 176.300 0.065 0.000 1.146 177 D CA 0.173 54.236 54.000 0.105 0.000 0.897 177 D CB 1.220 42.119 40.800 0.166 0.000 1.197 177 D HN 0.051 nan 8.370 nan 0.000 0.432 178 I N 1.665 122.240 120.570 0.009 0.000 2.471 178 I HA 0.077 4.245 4.170 -0.002 0.000 0.286 178 I C 1.236 177.257 176.117 -0.160 0.000 1.079 178 I CA -0.215 61.039 61.300 -0.077 0.000 1.398 178 I CB 1.349 39.332 38.000 -0.028 0.000 1.403 178 I HN 0.400 nan 8.210 nan 0.000 0.530 179 A N 7.297 129.919 122.820 -0.329 0.000 1.911 179 A HA 0.113 4.431 4.320 -0.002 0.000 0.212 179 A C 0.339 177.846 177.584 -0.128 0.000 1.189 179 A CA 0.994 52.786 52.037 -0.408 0.000 0.639 179 A CB 0.167 18.833 19.000 -0.556 0.000 0.839 179 A HN 0.791 nan 8.150 nan 0.000 0.449 180 Y N -3.787 116.418 120.300 -0.157 0.000 2.741 180 Y HA 0.657 5.206 4.550 -0.002 0.000 0.339 180 Y C -1.637 174.249 175.900 -0.023 0.000 1.226 180 Y CA -1.726 56.332 58.100 -0.069 0.000 1.072 180 Y CB 0.500 38.994 38.460 0.056 0.000 1.331 180 Y HN -0.025 nan 8.280 nan 0.000 0.453 181 L N 2.638 123.974 121.223 0.189 0.000 2.346 181 L HA 0.555 4.894 4.340 -0.002 0.000 0.276 181 L C -0.982 176.062 176.870 0.290 0.000 1.006 181 L CA -0.996 53.889 54.840 0.074 0.000 0.817 181 L CB 2.036 44.092 42.059 -0.004 0.000 1.272 181 L HN 0.714 nan 8.230 nan 0.000 0.421 182 Q N 1.401 121.295 119.800 0.156 0.000 2.368 182 Q HA 0.245 4.583 4.340 -0.002 0.000 0.263 182 Q C -0.868 175.180 176.000 0.080 0.000 1.009 182 Q CA -0.027 55.918 55.803 0.238 0.000 0.818 182 Q CB 1.013 29.920 28.738 0.282 0.000 1.239 182 Q HN 0.450 nan 8.270 nan 0.000 0.464 183 Y N 1.277 121.668 120.300 0.152 0.000 2.457 183 Y HA 0.038 4.587 4.550 -0.002 0.000 0.263 183 Y C 1.917 177.880 175.900 0.105 0.000 1.164 183 Y CA 0.848 59.013 58.100 0.108 0.000 1.274 183 Y CB 0.658 39.152 38.460 0.056 0.000 1.097 183 Y HN 0.789 nan 8.280 nan 0.000 0.523 184 T N -3.969 110.732 114.554 0.244 0.000 2.946 184 T HA -0.177 4.171 4.350 -0.002 0.000 0.271 184 T C 1.822 176.607 174.700 0.143 0.000 1.104 184 T CA 1.639 63.863 62.100 0.206 0.000 1.114 184 T CB -0.385 68.609 68.868 0.209 0.000 0.867 184 T HN 0.159 nan 8.240 nan 0.000 0.513 185 S N 0.741 116.514 115.700 0.123 0.000 2.561 185 S HA 0.345 4.814 4.470 -0.002 0.000 0.225 185 S C 1.179 175.796 174.600 0.028 0.000 0.977 185 S CA 0.142 58.394 58.200 0.085 0.000 0.926 185 S CB -0.163 63.124 63.200 0.144 0.000 0.769 185 S HN 0.887 nan 8.310 nan 0.000 0.533 186 G N 1.092 109.929 108.800 0.063 0.000 2.509 186 G HA2 0.559 4.518 3.960 -0.002 0.000 0.328 186 G HA3 0.559 4.518 3.960 -0.002 0.000 0.328 186 G C -0.345 174.600 174.900 0.075 0.000 1.194 186 G CA -0.616 44.518 45.100 0.057 0.000 0.967 186 G HN 0.321 nan 8.290 nan 0.000 0.488 187 S N -1.186 114.565 115.700 0.084 0.000 2.730 187 S HA 0.377 4.845 4.470 -0.002 0.000 0.284 187 S C 1.360 175.970 174.600 0.018 0.000 1.153 187 S CA 0.182 58.419 58.200 0.062 0.000 0.995 187 S CB 1.397 64.651 63.200 0.091 0.000 1.058 187 S HN 0.642 nan 8.310 nan 0.000 0.552 188 T N -0.590 113.950 114.554 -0.023 0.000 2.915 188 T HA -0.079 4.269 4.350 -0.002 0.000 0.269 188 T C 1.823 176.448 174.700 -0.126 0.000 1.071 188 T CA 1.329 63.385 62.100 -0.074 0.000 1.132 188 T CB -0.372 68.451 68.868 -0.075 0.000 0.878 188 T HN 0.540 nan 8.240 nan 0.000 0.479 189 R N -0.378 120.025 120.500 -0.162 0.000 2.090 189 R HA 0.256 4.594 4.340 -0.002 0.000 0.219 189 R C -0.180 175.772 176.300 -0.579 0.000 1.100 189 R CA 0.904 56.761 56.100 -0.406 0.000 0.991 189 R CB -0.135 29.867 30.300 -0.496 0.000 0.893 189 R HN 0.395 nan 8.270 nan 0.000 0.443 190 F N 1.594 121.528 119.950 -0.027 0.000 2.449 190 F HA 0.430 4.956 4.527 -0.002 0.000 0.329 190 F C -2.151 173.635 175.800 -0.024 0.000 1.245 190 F CA -2.984 54.998 58.000 -0.030 0.000 1.193 190 F CB 1.246 40.217 39.000 -0.048 0.000 1.425 190 F HN -0.132 nan 8.300 nan 0.000 0.544 191 P HA 0.157 nan 4.420 nan 0.000 0.266 191 P C -0.329 177.087 177.300 0.194 0.000 1.215 191 P CA 0.085 63.288 63.100 0.172 0.000 0.763 191 P CB 0.575 32.361 31.700 0.143 0.000 0.806 192 R N 2.290 122.843 120.500 0.088 0.000 2.494 192 R HA 0.645 4.984 4.340 -0.002 0.000 0.305 192 R C 0.224 176.343 176.300 -0.301 0.000 0.959 192 R CA -0.732 55.281 56.100 -0.146 0.000 0.864 192 R CB 2.120 32.069 30.300 -0.585 0.000 1.159 192 R HN 0.505 nan 8.270 nan 0.000 0.446 193 G N 1.829 110.398 108.800 -0.386 0.000 2.384 193 G HA2 0.362 4.321 3.960 -0.002 0.000 0.316 193 G HA3 0.362 4.321 3.960 -0.002 0.000 0.316 193 G C -0.381 174.455 174.900 -0.106 0.000 1.160 193 G CA -0.396 44.204 45.100 -0.833 0.000 0.936 193 G HN 0.327 nan 8.290 nan 0.000 0.455 194 V N 4.319 124.182 119.914 -0.084 0.000 2.470 194 V HA 0.126 4.244 4.120 -0.002 0.000 0.276 194 V C 0.601 176.623 176.094 -0.120 0.000 1.040 194 V CA -0.096 62.177 62.300 -0.045 0.000 1.008 194 V CB 0.676 32.485 31.823 -0.023 0.000 0.990 194 V HN 0.548 nan 8.190 nan 0.000 0.477 195 I N 6.371 126.875 120.570 -0.111 0.000 2.371 195 I HA 0.274 4.442 4.170 -0.002 0.000 0.290 195 I C -0.291 175.685 176.117 -0.235 0.000 1.028 195 I CA -0.001 61.224 61.300 -0.126 0.000 1.345 195 I CB 0.782 38.769 38.000 -0.021 0.000 1.407 195 I HN 0.351 nan 8.210 nan 0.000 0.501 196 I N 6.079 126.403 120.570 -0.410 0.000 2.382 196 I HA 0.205 4.373 4.170 -0.002 0.000 0.286 196 I C 0.632 176.516 176.117 -0.389 0.000 1.002 196 I CA -0.416 60.595 61.300 -0.481 0.000 1.135 196 I CB 1.432 38.879 38.000 -0.922 0.000 1.288 196 I HN 0.552 nan 8.210 nan 0.000 0.448 197 T N 2.054 116.480 114.554 -0.212 0.000 2.816 197 T HA 0.258 4.607 4.350 -0.002 0.000 0.282 197 T C 1.426 176.055 174.700 -0.118 0.000 0.993 197 T CA -0.108 61.908 62.100 -0.140 0.000 0.994 197 T CB 1.081 69.921 68.868 -0.047 0.000 1.025 197 T HN 0.482 nan 8.240 nan 0.000 0.529 198 H N 0.230 119.285 119.070 -0.024 0.000 2.352 198 H HA -0.071 4.484 4.556 -0.002 0.000 0.299 198 H C 2.470 177.811 175.328 0.022 0.000 1.097 198 H CA 2.055 58.110 56.048 0.012 0.000 1.311 198 H CB -0.009 29.756 29.762 0.006 0.000 1.377 198 H HN 0.632 nan 8.280 nan 0.000 0.504 199 R N 1.180 121.755 120.500 0.125 0.000 2.081 199 R HA -0.147 4.192 4.340 -0.002 0.000 0.235 199 R C 1.976 178.308 176.300 0.052 0.000 1.131 199 R CA 1.664 57.807 56.100 0.072 0.000 0.960 199 R CB 0.083 30.403 30.300 0.034 0.000 0.856 199 R HN 0.429 nan 8.270 nan 0.000 0.436 200 E N -0.111 120.103 120.200 0.023 0.000 2.028 200 E HA -0.092 4.256 4.350 -0.002 0.000 0.191 200 E C 1.126 177.754 176.600 0.047 0.000 0.988 200 E CA 0.928 57.337 56.400 0.015 0.000 0.799 200 E CB -0.106 29.573 29.700 -0.034 0.000 0.755 200 E HN 0.067 nan 8.360 nan 0.000 0.447 204 N N 0.105 118.876 118.700 0.119 0.000 2.135 204 N HA -0.039 4.700 4.740 -0.002 0.000 0.186 204 N C 1.555 177.120 175.510 0.090 0.000 1.027 204 N CA 1.690 54.791 53.050 0.084 0.000 0.849 204 N CB -0.204 38.318 38.487 0.059 0.000 1.002 204 N HN 0.262 nan 8.380 nan 0.000 0.425 205 L N 1.074 122.355 121.223 0.096 0.000 2.013 205 L HA -0.148 4.190 4.340 -0.002 0.000 0.212 205 L C 2.388 179.315 176.870 0.095 0.000 1.073 205 L CA 1.462 56.355 54.840 0.088 0.000 0.753 205 L CB -1.277 40.844 42.059 0.104 0.000 0.890 205 L HN 0.225 nan 8.230 nan 0.000 0.432 206 R N 0.071 120.635 120.500 0.107 0.000 2.083 206 R HA -0.143 4.196 4.340 -0.002 0.000 0.237 206 R C 2.182 178.569 176.300 0.146 0.000 1.137 206 R CA 1.853 58.021 56.100 0.113 0.000 0.951 206 R CB -0.834 29.509 30.300 0.072 0.000 0.851 206 R HN 0.322 nan 8.270 nan 0.000 0.434 207 A N 0.513 123.416 122.820 0.137 0.000 1.865 207 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 207 A C 2.365 179.989 177.584 0.066 0.000 1.191 207 A CA 1.892 54.006 52.037 0.128 0.000 0.623 207 A CB -0.736 18.307 19.000 0.072 0.000 0.826 207 A HN 0.392 nan 8.150 nan 0.000 0.444 208 I N 0.520 121.122 120.570 0.054 0.000 2.099 208 I HA -0.299 3.870 4.170 -0.002 0.000 0.239 208 I C 3.016 179.048 176.117 -0.142 0.000 1.066 208 I CA 1.925 63.181 61.300 -0.073 0.000 1.324 208 I CB -0.357 37.662 38.000 0.032 0.000 1.037 208 I HN 0.532 nan 8.210 nan 0.000 0.401 209 S N -0.566 115.132 115.700 -0.003 0.000 2.368 209 S HA -0.284 4.184 4.470 -0.002 0.000 0.225 209 S C 2.058 176.819 174.600 0.268 0.000 1.030 209 S CA 1.434 59.664 58.200 0.049 0.000 0.999 209 S CB -0.649 62.570 63.200 0.032 0.000 0.844 209 S HN 0.571 nan 8.310 nan 0.000 0.459 210 H N 0.156 119.344 119.070 0.196 0.000 2.582 210 H HA 0.182 4.736 4.556 -0.002 0.000 0.269 210 H C 0.456 175.778 175.328 -0.010 0.000 0.962 210 H CA 1.002 57.143 56.048 0.156 0.000 1.230 210 H CB 0.388 30.171 29.762 0.034 0.000 1.445 210 H HN 0.410 nan 8.280 nan 0.000 0.528 211 D N -1.218 119.133 120.400 -0.081 0.000 2.403 211 D HA 0.089 4.728 4.640 -0.002 0.000 0.280 211 D C 1.786 177.990 176.300 -0.160 0.000 1.091 211 D CA 0.704 54.625 54.000 -0.132 0.000 0.884 211 D CB 0.196 41.006 40.800 0.017 0.000 1.427 211 D HN 0.386 nan 8.370 nan 0.000 0.504 212 G N 1.471 110.077 108.800 -0.324 0.000 2.655 212 G HA2 0.022 3.980 3.960 -0.002 0.000 0.217 212 G HA3 0.022 3.980 3.960 -0.002 0.000 0.217 212 G C 1.499 175.847 174.900 -0.920 0.000 1.279 212 G CA 0.029 44.638 45.100 -0.819 0.000 0.870 212 G HN 0.032 nan 8.290 nan 0.000 0.560 213 I N 0.513 120.478 120.570 -1.008 0.000 2.226 213 I HA -0.030 4.138 4.170 -0.002 0.000 0.245 213 I C 0.496 176.483 176.117 -0.217 0.000 1.100 213 I CA 1.103 62.122 61.300 -0.470 0.000 1.374 213 I CB -0.791 37.030 38.000 -0.298 0.000 1.057 213 I HN 0.303 nan 8.210 nan 0.000 0.413 214 K N 1.345 121.640 120.400 -0.175 0.000 4.854 214 K HA -0.142 4.176 4.320 -0.002 0.000 0.338 214 K C -0.497 176.119 176.600 0.025 0.000 1.013 214 K CA -0.011 56.247 56.287 -0.048 0.000 1.072 214 K CB -1.593 30.859 32.500 -0.081 0.000 1.642 214 K HN 0.225 nan 8.250 nan 0.000 0.426 215 L N 1.412 122.673 121.223 0.063 0.000 2.466 215 L HA 0.359 4.697 4.340 -0.002 0.000 0.257 215 L C 0.968 177.891 176.870 0.089 0.000 1.189 215 L CA -0.152 54.698 54.840 0.017 0.000 0.813 215 L CB 0.560 42.557 42.059 -0.103 0.000 1.118 215 L HN 0.349 nan 8.230 nan 0.000 0.471 216 R N 0.497 121.023 120.500 0.042 0.000 2.836 216 R HA 0.466 4.805 4.340 -0.002 0.000 0.269 216 R C -2.621 173.701 176.300 0.036 0.000 1.010 216 R CA -1.934 54.215 56.100 0.082 0.000 0.930 216 R CB 1.012 31.355 30.300 0.072 0.000 1.218 216 R HN 0.293 nan 8.270 nan 0.000 0.473 217 P HA 0.075 nan 4.420 nan 0.000 0.268 217 P C 0.452 177.774 177.300 0.036 0.000 1.204 217 P CA 0.732 63.858 63.100 0.043 0.000 0.768 217 P CB 0.712 32.450 31.700 0.064 0.000 0.842 218 G N 1.834 110.651 108.800 0.029 0.000 2.234 218 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.235 218 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.235 218 G C 0.161 175.077 174.900 0.026 0.000 0.997 218 G CA -0.276 44.841 45.100 0.028 0.000 0.623 218 G HN 0.511 nan 8.290 nan 0.000 0.514 219 D N 0.491 120.907 120.400 0.026 0.000 2.419 219 D HA 0.477 5.115 4.640 -0.002 0.000 0.236 219 D C 0.811 177.127 176.300 0.028 0.000 1.165 219 D CA 0.534 54.553 54.000 0.031 0.000 0.882 219 D CB 0.595 41.411 40.800 0.026 0.000 1.201 219 D HN 0.672 nan 8.370 nan 0.000 0.443 220 R N 1.479 122.000 120.500 0.035 0.000 2.510 220 R HA 0.389 4.727 4.340 -0.002 0.000 0.287 220 R C -1.472 174.853 176.300 0.041 0.000 1.084 220 R CA -0.625 55.490 56.100 0.025 0.000 0.934 220 R CB 0.289 30.590 30.300 0.001 0.000 1.201 220 R HN 0.413 nan 8.270 nan 0.000 0.431 221 C N 2.886 122.225 119.300 0.065 0.000 2.459 221 C HA 0.672 5.130 4.460 -0.002 0.000 0.374 221 C C -0.063 174.960 174.990 0.055 0.000 1.241 221 C CA -0.514 58.603 59.018 0.164 0.000 2.352 221 C CB 0.939 28.857 27.740 0.296 0.000 2.490 221 C HN 0.531 nan 8.230 nan 0.000 0.583 222 V N 2.142 122.085 119.914 0.048 0.000 2.623 222 V HA 0.668 4.787 4.120 -0.002 0.000 0.304 222 V C -0.306 175.602 176.094 -0.309 0.000 1.054 222 V CA -0.066 62.164 62.300 -0.116 0.000 0.882 222 V CB 1.777 33.538 31.823 -0.103 0.000 1.002 222 V HN 0.975 nan 8.190 nan 0.000 0.424 223 S N 4.845 120.316 115.700 -0.382 0.000 2.541 223 S HA 0.637 5.105 4.470 -0.002 0.000 0.280 223 S C -0.241 174.127 174.600 -0.387 0.000 1.112 223 S CA -0.634 57.157 58.200 -0.681 0.000 0.925 223 S CB 1.523 64.258 63.200 -0.776 0.000 1.067 223 S HN 0.905 nan 8.310 nan 0.000 0.479 224 W N 4.559 125.488 121.300 -0.619 0.000 2.862 224 W HA 0.376 5.036 4.660 -0.001 0.000 0.376 224 W C -0.894 175.325 176.519 -0.501 0.000 1.028 224 W CA -0.571 56.463 57.345 -0.518 0.000 1.757 224 W CB -0.594 28.445 29.460 -0.701 0.000 1.128 224 W HN 0.302 nan 8.180 nan 0.000 0.566 225 L N 3.511 124.221 121.223 -0.855 0.000 2.452 225 L HA 0.263 4.601 4.340 -0.002 0.000 0.267 225 L C -1.892 174.674 176.870 -0.507 0.000 1.188 225 L CA -1.722 52.688 54.840 -0.717 0.000 0.821 225 L CB -0.149 41.477 42.059 -0.722 0.000 1.102 225 L HN -0.421 nan 8.230 nan 0.000 0.470 226 P HA 0.106 nan 4.420 nan 0.000 0.279 226 P C 0.022 176.938 177.300 -0.640 0.000 1.239 226 P CA -0.332 62.259 63.100 -0.848 0.000 0.789 226 P CB 0.407 31.135 31.700 -1.620 0.000 0.933 227 F N 0.928 120.543 119.950 -0.559 0.000 2.604 227 F HA -0.063 4.463 4.527 -0.002 0.000 0.298 227 F C 1.883 177.481 175.800 -0.337 0.000 1.131 227 F CA 0.721 58.466 58.000 -0.425 0.000 1.457 227 F CB -1.484 37.189 39.000 -0.545 0.000 1.095 227 F HN 0.393 nan 8.300 nan 0.000 0.574 228 Y N -2.372 117.862 120.300 -0.109 0.000 2.519 228 Y HA 0.213 4.761 4.550 -0.003 0.000 0.287 228 Y C 0.744 176.662 175.900 0.031 0.000 1.128 228 Y CA -0.605 57.447 58.100 -0.081 0.000 1.282 228 Y CB -1.593 36.779 38.460 -0.147 0.000 1.027 228 Y HN 0.047 nan 8.280 nan 0.000 0.551 229 H N 0.701 119.724 119.070 -0.078 0.000 2.488 229 H HA 0.140 4.695 4.556 -0.002 0.000 0.347 229 H C -0.259 175.078 175.328 0.014 0.000 1.174 229 H CA -0.890 55.171 56.048 0.022 0.000 1.307 229 H CB 0.850 30.583 29.762 -0.047 0.000 1.517 229 H HN 0.127 nan 8.280 nan 0.000 0.554 233 L N 1.748 123.052 121.223 0.136 0.000 1.973 233 L HA 0.235 4.574 4.340 -0.002 0.000 0.208 233 L C 2.713 179.535 176.870 -0.079 0.000 1.073 233 L CA 2.407 57.231 54.840 -0.027 0.000 0.746 233 L CB -0.539 41.435 42.059 -0.141 0.000 0.891 233 L HN 0.100 nan 8.230 nan 0.000 0.433 234 V N 0.087 119.975 119.914 -0.043 0.000 2.453 234 V HA -0.068 4.050 4.120 -0.002 0.000 0.247 234 V C 2.522 178.603 176.094 -0.022 0.000 1.048 234 V CA 1.538 63.818 62.300 -0.033 0.000 1.049 234 V CB -1.303 30.535 31.823 0.026 0.000 0.672 234 V HN 0.641 nan 8.190 nan 0.000 0.457 235 G N -1.219 107.583 108.800 0.003 0.000 2.403 235 G HA2 -0.142 3.816 3.960 -0.002 0.000 0.216 235 G HA3 -0.142 3.816 3.960 -0.002 0.000 0.216 235 G C 1.200 175.850 174.900 -0.416 0.000 1.154 235 G CA 0.609 45.612 45.100 -0.162 0.000 0.784 235 G HN 0.527 nan 8.290 nan 0.000 0.538 236 F N -1.153 118.850 119.950 0.088 0.000 2.746 236 F HA 0.476 5.002 4.527 -0.002 0.000 0.320 236 F C 1.627 177.593 175.800 0.277 0.000 1.097 236 F CA -0.388 57.720 58.000 0.179 0.000 1.195 236 F CB 0.571 39.693 39.000 0.203 0.000 1.056 236 F HN 0.042 nan 8.300 nan 0.000 0.562 237 L N -0.750 120.591 121.223 0.197 0.000 2.356 237 L HA 0.117 4.456 4.340 -0.002 0.000 0.193 237 L C 1.889 178.818 176.870 0.099 0.000 1.087 237 L CA 0.794 55.670 54.840 0.059 0.000 0.817 237 L CB -0.098 41.719 42.059 -0.403 0.000 1.035 237 L HN 0.030 nan 8.230 nan 0.000 0.482 238 L N -0.489 120.745 121.223 0.017 0.000 2.027 238 L HA -0.160 4.179 4.340 -0.002 0.000 0.206 238 L C 2.484 179.386 176.870 0.053 0.000 1.074 238 L CA 1.687 56.572 54.840 0.075 0.000 0.745 238 L CB -0.997 41.081 42.059 0.032 0.000 0.898 238 L HN 0.280 nan 8.230 nan 0.000 0.433 239 T N -0.006 114.539 114.554 -0.014 0.000 2.746 239 T HA -0.085 4.264 4.350 -0.002 0.000 0.267 239 T C -0.569 174.099 174.700 -0.054 0.000 1.039 239 T CA 1.278 63.343 62.100 -0.057 0.000 1.142 239 T CB -1.144 67.629 68.868 -0.158 0.000 0.866 239 T HN 0.239 nan 8.240 nan 0.000 0.444 240 P HA 0.050 nan 4.420 nan 0.000 0.222 240 P C 1.436 178.709 177.300 -0.046 0.000 1.147 240 P CA 0.406 63.529 63.100 0.040 0.000 0.790 240 P CB -0.138 31.660 31.700 0.163 0.000 0.780 241 V N -0.038 119.813 119.914 -0.105 0.000 2.488 241 V HA -0.072 4.047 4.120 -0.002 0.000 0.246 241 V C 2.229 178.174 176.094 -0.249 0.000 1.046 241 V CA 1.963 64.030 62.300 -0.387 0.000 1.053 241 V CB -1.411 30.318 31.823 -0.157 0.000 0.679 241 V HN 0.073 nan 8.190 nan 0.000 0.458 242 A N -1.152 121.632 122.820 -0.060 0.000 2.238 242 A HA 0.011 4.330 4.320 -0.002 0.000 0.208 242 A C 1.890 179.525 177.584 0.086 0.000 1.177 242 A CA 1.417 53.485 52.037 0.051 0.000 0.804 242 A CB -0.272 18.801 19.000 0.121 0.000 0.823 242 A HN 0.469 nan 8.150 nan 0.000 0.482 243 T N -0.765 113.777 114.554 -0.019 0.000 3.058 243 T HA 0.206 4.555 4.350 -0.002 0.000 0.278 243 T C 0.036 174.722 174.700 -0.023 0.000 0.974 243 T CA 0.126 62.190 62.100 -0.060 0.000 0.893 243 T CB 0.222 69.009 68.868 -0.134 0.000 1.138 243 T HN 0.528 nan 8.240 nan 0.000 0.529 244 Q N 0.936 120.719 119.800 -0.029 0.000 2.461 244 Q HA -0.150 4.188 4.340 -0.002 0.000 0.273 244 Q C -0.405 175.657 176.000 0.103 0.000 1.163 244 Q CA 0.678 56.489 55.803 0.013 0.000 0.929 244 Q CB -2.127 26.686 28.738 0.124 0.000 1.334 244 Q HN 0.526 nan 8.270 nan 0.000 0.499 245 L N -0.081 121.199 121.223 0.096 0.000 2.322 245 L HA 0.483 4.821 4.340 -0.002 0.000 0.279 245 L C 0.567 177.558 176.870 0.202 0.000 1.036 245 L CA -0.784 54.122 54.840 0.111 0.000 0.807 245 L CB 1.698 43.775 42.059 0.030 0.000 1.226 245 L HN 0.057 nan 8.230 nan 0.000 0.433 246 S N 1.191 116.960 115.700 0.116 0.000 2.600 246 S HA 0.458 4.927 4.470 -0.002 0.000 0.265 246 S C -0.412 174.187 174.600 -0.001 0.000 1.325 246 S CA -0.440 57.784 58.200 0.039 0.000 1.002 246 S CB 1.925 65.112 63.200 -0.022 0.000 0.921 246 S HN 0.392 nan 8.310 nan 0.000 0.554 247 V N 1.312 121.162 119.914 -0.108 0.000 3.012 247 V HA 0.449 4.567 4.120 -0.002 0.000 0.307 247 V C -2.019 173.820 176.094 -0.424 0.000 1.166 247 V CA -0.818 61.350 62.300 -0.220 0.000 0.974 247 V CB 2.435 34.126 31.823 -0.219 0.000 1.040 247 V HN 0.879 nan 8.190 nan 0.000 0.428 248 D N 4.470 124.627 120.400 -0.406 0.000 2.391 248 D HA 0.462 5.101 4.640 -0.002 0.000 0.245 248 D C -1.332 174.730 176.300 -0.397 0.000 1.069 248 D CA 0.188 53.995 54.000 -0.321 0.000 0.831 248 D CB 1.630 42.336 40.800 -0.156 0.000 1.204 248 D HN 0.493 nan 8.370 nan 0.000 0.503 249 Y N 0.519 120.818 120.300 -0.002 0.000 2.387 249 Y HA 0.471 5.019 4.550 -0.003 0.000 0.336 249 Y C 0.507 176.462 175.900 0.092 0.000 1.067 249 Y CA -0.947 57.147 58.100 -0.010 0.000 1.114 249 Y CB 1.772 40.208 38.460 -0.040 0.000 1.208 249 Y HN 0.069 nan 8.280 nan 0.000 0.458 250 L N 2.894 124.253 121.223 0.226 0.000 2.332 250 L HA 0.565 4.904 4.340 -0.002 0.000 0.269 250 L C -0.026 176.933 176.870 0.147 0.000 1.016 250 L CA -1.134 53.829 54.840 0.206 0.000 0.809 250 L CB 1.449 43.625 42.059 0.196 0.000 1.280 250 L HN 0.589 nan 8.230 nan 0.000 0.447 251 R N -0.051 120.524 120.500 0.125 0.000 2.539 251 R HA 0.153 4.492 4.340 -0.002 0.000 0.275 251 R C 0.782 177.139 176.300 0.095 0.000 1.077 251 R CA -0.323 55.813 56.100 0.059 0.000 1.097 251 R CB 0.905 31.240 30.300 0.058 0.000 1.018 251 R HN 0.625 nan 8.270 nan 0.000 0.483 252 T N 1.820 116.412 114.554 0.063 0.000 2.746 252 T HA -0.165 4.184 4.350 -0.002 0.000 0.267 252 T C 1.821 176.621 174.700 0.166 0.000 1.039 252 T CA 1.319 63.524 62.100 0.175 0.000 1.142 252 T CB -0.002 68.932 68.868 0.110 0.000 0.866 252 T HN 0.607 nan 8.240 nan 0.000 0.444 253 Q N 1.476 121.336 119.800 0.100 0.000 2.124 253 Q HA -0.149 4.189 4.340 -0.002 0.000 0.202 253 Q C 1.425 177.440 176.000 0.025 0.000 0.977 253 Q CA 1.401 57.240 55.803 0.061 0.000 0.850 253 Q CB -0.633 28.137 28.738 0.055 0.000 0.901 253 Q HN 0.412 nan 8.270 nan 0.000 0.429 254 D N 0.620 121.048 120.400 0.047 0.000 2.117 254 D HA -0.102 4.536 4.640 -0.002 0.000 0.197 254 D C 1.726 178.024 176.300 -0.003 0.000 0.987 254 D CA 0.862 54.878 54.000 0.028 0.000 0.829 254 D CB -0.447 40.391 40.800 0.063 0.000 0.961 254 D HN 0.281 nan 8.370 nan 0.000 0.460 255 F N 1.960 121.821 119.950 -0.149 0.000 2.102 255 F HA -0.016 4.510 4.527 -0.001 0.000 0.298 255 F C 1.276 176.885 175.800 -0.319 0.000 1.105 255 F CA 0.867 58.672 58.000 -0.325 0.000 1.239 255 F CB -0.518 38.061 39.000 -0.701 0.000 0.991 255 F HN -0.120 nan 8.300 nan 0.000 0.474 259 P HA -0.247 nan 4.420 nan 0.000 0.217 259 P C 1.359 178.655 177.300 -0.006 0.000 1.162 259 P CA 1.092 63.854 63.100 -0.563 0.000 0.901 259 P CB 0.232 31.694 31.700 -0.397 0.000 0.793 260 L N -0.892 120.338 121.223 0.013 0.000 2.349 260 L HA -0.168 4.170 4.340 -0.002 0.000 0.220 260 L C 2.169 179.077 176.870 0.063 0.000 1.130 260 L CA 1.686 56.566 54.840 0.066 0.000 0.791 260 L CB -1.333 40.757 42.059 0.052 0.000 0.918 260 L HN 0.156 nan 8.230 nan 0.000 0.444 261 Q N -1.678 118.165 119.800 0.071 0.000 2.291 261 Q HA -0.233 4.106 4.340 -0.002 0.000 0.206 261 Q C 1.907 177.992 176.000 0.142 0.000 0.976 261 Q CA 0.995 56.844 55.803 0.076 0.000 0.875 261 Q CB -0.322 28.453 28.738 0.063 0.000 0.927 261 Q HN 0.627 nan 8.270 nan 0.000 0.450 262 W N 1.374 122.683 121.300 0.014 0.000 2.378 262 W HA -0.125 4.533 4.660 -0.003 0.000 0.313 262 W C 1.600 178.036 176.519 -0.139 0.000 1.197 262 W CA 1.148 58.484 57.345 -0.015 0.000 1.304 262 W CB -0.666 28.829 29.460 0.058 0.000 1.148 262 W HN 0.058 nan 8.180 nan 0.000 0.494 263 L N 0.799 121.854 121.223 -0.281 0.000 2.141 263 L HA -0.184 4.154 4.340 -0.002 0.000 0.209 263 L C 2.661 179.361 176.870 -0.282 0.000 1.094 263 L CA 1.087 55.628 54.840 -0.499 0.000 0.763 263 L CB -1.098 40.707 42.059 -0.424 0.000 0.908 263 L HN -0.138 nan 8.230 nan 0.000 0.437 264 K N 0.576 120.890 120.400 -0.142 0.000 2.001 264 K HA -0.201 4.118 4.320 -0.002 0.000 0.214 264 K C 2.121 178.630 176.600 -0.151 0.000 1.050 264 K CA 1.350 57.574 56.287 -0.105 0.000 0.934 264 K CB -0.757 31.713 32.500 -0.051 0.000 0.718 264 K HN 0.216 nan 8.250 nan 0.000 0.443 265 L N 1.390 122.518 121.223 -0.159 0.000 2.013 265 L HA -0.227 4.112 4.340 -0.002 0.000 0.212 265 L C 2.377 179.088 176.870 -0.265 0.000 1.073 265 L CA 1.601 56.297 54.840 -0.240 0.000 0.753 265 L CB -0.599 41.334 42.059 -0.210 0.000 0.890 265 L HN 0.211 nan 8.230 nan 0.000 0.432 266 I N -0.654 119.730 120.570 -0.310 0.000 2.091 266 I HA -0.373 3.796 4.170 -0.002 0.000 0.239 266 I C 2.787 178.755 176.117 -0.249 0.000 1.061 266 I CA 1.862 62.940 61.300 -0.370 0.000 1.317 266 I CB -0.472 37.125 38.000 -0.672 0.000 1.031 266 I HN 0.302 nan 8.210 nan 0.000 0.401 267 S N 0.382 115.956 115.700 -0.209 0.000 2.419 267 S HA -0.241 4.227 4.470 -0.002 0.000 0.233 267 S C 2.104 176.647 174.600 -0.096 0.000 1.016 267 S CA 1.547 59.676 58.200 -0.118 0.000 0.974 267 S CB -0.250 62.900 63.200 -0.084 0.000 0.786 267 S HN 0.321 nan 8.310 nan 0.000 0.492 268 K N 0.667 120.993 120.400 -0.123 0.000 2.057 268 K HA -0.009 4.310 4.320 -0.002 0.000 0.206 268 K C 0.988 177.536 176.600 -0.087 0.000 1.050 268 K CA 1.588 57.815 56.287 -0.101 0.000 0.935 268 K CB -0.225 32.192 32.500 -0.139 0.000 0.715 268 K HN 0.498 nan 8.250 nan 0.000 0.439 269 N N 0.266 118.896 118.700 -0.117 0.000 2.238 269 N HA 0.108 4.847 4.740 -0.002 0.000 0.222 269 N C -0.899 174.572 175.510 -0.064 0.000 1.133 269 N CA -0.263 52.739 53.050 -0.081 0.000 0.854 269 N CB 0.685 39.113 38.487 -0.099 0.000 1.041 269 N HN 0.052 nan 8.380 nan 0.000 0.510 270 R N 0.293 120.754 120.500 -0.066 0.000 3.416 270 R HA -0.119 4.219 4.340 -0.002 0.000 0.263 270 R C 0.336 176.605 176.300 -0.051 0.000 1.053 270 R CA 0.488 56.562 56.100 -0.044 0.000 0.705 270 R CB -2.568 27.722 30.300 -0.017 0.000 1.124 270 R HN 0.388 nan 8.270 nan 0.000 0.444 271 G N -0.454 108.284 108.800 -0.104 0.000 2.647 271 G HA2 0.127 4.085 3.960 -0.002 0.000 0.234 271 G HA3 0.127 4.085 3.960 -0.002 0.000 0.234 271 G C 0.855 175.713 174.900 -0.070 0.000 1.252 271 G CA 0.668 45.697 45.100 -0.119 0.000 0.846 271 G HN 0.242 nan 8.290 nan 0.000 0.589 272 T N -0.465 114.086 114.554 -0.005 0.000 3.115 272 T HA 0.210 4.559 4.350 -0.002 0.000 0.256 272 T C 0.323 175.177 174.700 0.256 0.000 0.970 272 T CA 0.264 62.433 62.100 0.115 0.000 1.010 272 T CB 0.372 69.293 68.868 0.090 0.000 1.151 272 T HN 0.227 nan 8.240 nan 0.000 0.479 273 V N 1.367 121.409 119.914 0.213 0.000 2.656 273 V HA 0.807 4.926 4.120 -0.002 0.000 0.307 273 V C -0.814 175.516 176.094 0.393 0.000 1.051 273 V CA -0.506 62.000 62.300 0.344 0.000 0.893 273 V CB 1.834 33.805 31.823 0.247 0.000 0.999 273 V HN 0.274 nan 8.190 nan 0.000 0.426 274 S N 3.272 119.322 115.700 0.583 0.000 2.547 274 S HA 0.860 5.328 4.470 -0.002 0.000 0.270 274 S C -1.775 173.179 174.600 0.589 0.000 1.150 274 S CA -0.399 58.092 58.200 0.485 0.000 0.850 274 S CB 1.991 65.414 63.200 0.370 0.000 1.118 274 S HN 0.532 nan 8.310 nan 0.000 0.461 275 V N 1.835 121.924 119.914 0.293 0.000 2.888 275 V HA 0.991 5.109 4.120 -0.002 0.000 0.309 275 V C -0.054 175.946 176.094 -0.156 0.000 1.114 275 V CA -0.243 62.225 62.300 0.280 0.000 0.940 275 V CB 1.412 33.471 31.823 0.393 0.000 1.021 275 V HN 1.265 nan 8.190 nan 0.000 0.426 276 A N 4.980 127.754 122.820 -0.077 0.000 2.593 276 A HA 1.059 5.377 4.320 -0.002 0.000 0.290 276 A C -3.204 174.296 177.584 -0.141 0.000 1.126 276 A CA -1.724 50.046 52.037 -0.445 0.000 0.695 276 A CB 2.202 20.777 19.000 -0.708 0.000 1.290 276 A HN 0.591 nan 8.150 nan 0.000 0.414 277 P HA 0.336 nan 4.420 nan 0.000 0.274 277 P C -2.096 175.183 177.300 -0.035 0.000 1.246 277 P CA -1.260 61.754 63.100 -0.142 0.000 0.795 277 P CB 0.103 31.657 31.700 -0.244 0.000 1.006 278 P HA -0.226 nan 4.420 nan 0.000 0.218 278 P C 1.302 178.756 177.300 0.257 0.000 1.154 278 P CA 1.672 64.895 63.100 0.206 0.000 0.872 278 P CB -0.624 31.198 31.700 0.204 0.000 0.790 279 F N -1.159 118.949 119.950 0.263 0.000 2.293 279 F HA 0.123 4.648 4.527 -0.003 0.000 0.300 279 F C 2.093 178.079 175.800 0.309 0.000 1.086 279 F CA 1.056 59.208 58.000 0.253 0.000 1.375 279 F CB -1.877 37.245 39.000 0.204 0.000 1.045 279 F HN -0.182 nan 8.300 nan 0.000 0.516 280 G N -0.159 108.416 108.800 -0.376 0.000 2.442 280 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.219 280 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.219 280 G C 1.320 176.394 174.900 0.290 0.000 1.141 280 G CA 1.130 46.218 45.100 -0.020 0.000 0.763 280 G HN 0.490 nan 8.290 nan 0.000 0.554 281 Y N 0.148 120.618 120.300 0.283 0.000 2.243 281 Y HA 0.059 4.607 4.550 -0.002 0.000 0.293 281 Y C 2.774 178.899 175.900 0.376 0.000 1.124 281 Y CA 1.150 59.385 58.100 0.225 0.000 1.159 281 Y CB -0.051 38.344 38.460 -0.107 0.000 1.008 281 Y HN 0.145 nan 8.280 nan 0.000 0.527 282 E N 0.797 121.276 120.200 0.466 0.000 2.051 282 E HA -0.209 4.139 4.350 -0.002 0.000 0.192 282 E C 2.292 179.094 176.600 0.337 0.000 0.991 282 E CA 0.852 57.486 56.400 0.390 0.000 0.799 282 E CB -0.408 29.485 29.700 0.321 0.000 0.748 282 E HN 0.445 nan 8.360 nan 0.000 0.449 283 L N 0.591 122.001 121.223 0.313 0.000 2.021 283 L HA -0.319 4.020 4.340 -0.002 0.000 0.215 283 L C 2.734 179.714 176.870 0.184 0.000 1.074 283 L CA 1.914 56.862 54.840 0.180 0.000 0.760 283 L CB -0.524 41.611 42.059 0.127 0.000 0.889 283 L HN 0.367 nan 8.230 nan 0.000 0.433 284 C N -0.761 118.738 119.300 0.333 0.000 2.418 284 C HA -0.228 4.231 4.460 -0.002 0.000 0.280 284 C C 2.845 178.084 174.990 0.413 0.000 1.223 284 C CA 1.271 60.522 59.018 0.389 0.000 1.736 284 C CB -1.032 27.049 27.740 0.567 0.000 2.056 284 C HN 0.611 nan 8.230 nan 0.000 0.459 285 Q N 0.930 121.043 119.800 0.523 0.000 2.226 285 Q HA -0.194 4.144 4.340 -0.002 0.000 0.204 285 Q C 2.227 178.311 176.000 0.141 0.000 0.975 285 Q CA 1.488 57.477 55.803 0.309 0.000 0.866 285 Q CB -0.488 28.450 28.738 0.333 0.000 0.915 285 Q HN 0.672 nan 8.270 nan 0.000 0.440 286 R N -0.152 120.445 120.500 0.160 0.000 2.115 286 R HA 0.004 4.343 4.340 -0.002 0.000 0.226 286 R C 1.176 177.502 176.300 0.043 0.000 1.100 286 R CA 1.063 57.214 56.100 0.085 0.000 0.980 286 R CB 0.246 30.588 30.300 0.071 0.000 0.875 286 R HN 0.119 nan 8.270 nan 0.000 0.445 287 R N -0.224 120.305 120.500 0.050 0.000 2.613 287 R HA 0.192 4.530 4.340 -0.002 0.000 0.361 287 R C -0.518 175.799 176.300 0.027 0.000 1.072 287 R CA -0.276 55.831 56.100 0.012 0.000 1.089 287 R CB 1.458 31.740 30.300 -0.031 0.000 1.343 287 R HN -0.021 nan 8.270 nan 0.000 0.571 288 V N 2.205 122.149 119.914 0.049 0.000 2.881 288 V HA 0.197 4.315 4.120 -0.002 0.000 0.303 288 V C -0.644 175.448 176.094 -0.003 0.000 1.070 288 V CA -0.242 62.087 62.300 0.049 0.000 1.074 288 V CB 1.199 33.041 31.823 0.031 0.000 1.012 288 V HN 0.567 nan 8.190 nan 0.000 0.482 289 N N 2.627 121.328 118.700 0.001 0.000 2.494 289 N HA 0.363 5.102 4.740 -0.002 0.000 0.270 289 N C 0.199 175.701 175.510 -0.013 0.000 1.285 289 N CA -0.766 52.275 53.050 -0.015 0.000 0.812 289 N CB 1.168 39.648 38.487 -0.011 0.000 1.557 289 N HN 0.378 nan 8.380 nan 0.000 0.487 290 E N 0.475 120.662 120.200 -0.021 0.000 2.097 290 E HA -0.246 4.103 4.350 -0.002 0.000 0.196 290 E C 1.024 177.621 176.600 -0.005 0.000 1.000 290 E CA 1.110 57.499 56.400 -0.018 0.000 0.804 290 E CB -0.067 29.621 29.700 -0.020 0.000 0.740 290 E HN 0.691 nan 8.360 nan 0.000 0.454 291 K N 0.817 121.215 120.400 -0.003 0.000 2.113 291 K HA -0.200 4.118 4.320 -0.002 0.000 0.208 291 K C 1.388 177.992 176.600 0.008 0.000 1.047 291 K CA 1.477 57.765 56.287 0.001 0.000 0.928 291 K CB 0.019 32.519 32.500 -0.001 0.000 0.716 291 K HN 0.036 nan 8.250 nan 0.000 0.446 292 D N 0.790 121.198 120.400 0.014 0.000 2.117 292 D HA -0.114 4.524 4.640 -0.002 0.000 0.198 292 D C 1.931 178.254 176.300 0.039 0.000 0.982 292 D CA 0.841 54.858 54.000 0.028 0.000 0.828 292 D CB -0.120 40.708 40.800 0.046 0.000 0.967 292 D HN 0.255 nan 8.370 nan 0.000 0.464 293 L N 0.686 121.933 121.223 0.040 0.000 2.456 293 L HA -0.021 4.317 4.340 -0.002 0.000 0.224 293 L C 2.298 179.187 176.870 0.031 0.000 1.148 293 L CA 0.286 55.155 54.840 0.048 0.000 0.825 293 L CB -0.390 41.682 42.059 0.022 0.000 0.937 293 L HN -0.057 nan 8.230 nan 0.000 0.450 294 A N 0.148 122.979 122.820 0.019 0.000 2.066 294 A HA -0.142 4.177 4.320 -0.002 0.000 0.218 294 A C 2.061 179.652 177.584 0.012 0.000 1.157 294 A CA 1.317 53.361 52.037 0.012 0.000 0.670 294 A CB -0.114 18.891 19.000 0.007 0.000 0.804 294 A HN 0.373 nan 8.150 nan 0.000 0.453 295 E N -0.638 119.569 120.200 0.012 0.000 2.340 295 E HA 0.227 4.576 4.350 -0.002 0.000 0.198 295 E C 0.026 176.629 176.600 0.006 0.000 0.961 295 E CA -0.134 56.269 56.400 0.005 0.000 0.905 295 E CB 0.023 29.721 29.700 -0.003 0.000 0.884 295 E HN 0.514 nan 8.360 nan 0.000 0.491 296 L N 2.140 123.374 121.223 0.017 0.000 2.462 296 L HA 0.177 4.516 4.340 -0.002 0.000 0.272 296 L C -0.321 176.570 176.870 0.035 0.000 1.166 296 L CA 0.003 54.855 54.840 0.021 0.000 0.880 296 L CB 0.151 42.238 42.059 0.047 0.000 1.142 296 L HN 0.015 nan 8.230 nan 0.000 0.473 297 D N 3.675 124.091 120.400 0.026 0.000 2.696 297 D HA 0.342 4.981 4.640 -0.002 0.000 0.251 297 D C -0.293 176.043 176.300 0.059 0.000 1.188 297 D CA -0.447 53.580 54.000 0.044 0.000 0.876 297 D CB 1.811 42.627 40.800 0.028 0.000 1.334 297 D HN 0.166 nan 8.370 nan 0.000 0.540 298 L N 2.854 124.145 121.223 0.115 0.000 2.959 298 L HA 0.172 4.510 4.340 -0.002 0.000 0.259 298 L C 1.886 178.871 176.870 0.192 0.000 1.185 298 L CA 0.325 55.283 54.840 0.197 0.000 0.998 298 L CB -0.315 41.951 42.059 0.345 0.000 1.337 298 L HN 0.477 nan 8.230 nan 0.000 0.555 299 S N -1.307 114.455 115.700 0.104 0.000 2.419 299 S HA -0.211 4.258 4.470 -0.002 0.000 0.233 299 S C 2.120 176.762 174.600 0.070 0.000 1.016 299 S CA 1.014 59.250 58.200 0.060 0.000 0.974 299 S CB -1.086 62.135 63.200 0.035 0.000 0.786 299 S HN 0.634 nan 8.310 nan 0.000 0.492 300 C N -1.734 117.619 119.300 0.089 0.000 2.448 300 C HA 0.165 4.624 4.460 -0.002 0.000 0.280 300 C C 1.230 176.319 174.990 0.166 0.000 1.398 300 C CA -1.322 57.747 59.018 0.086 0.000 1.774 300 C CB -1.973 25.793 27.740 0.044 0.000 1.888 300 C HN 0.649 nan 8.230 nan 0.000 0.519 301 W N 3.571 124.862 121.300 -0.015 0.000 2.724 301 W HA 0.304 4.962 4.660 -0.002 0.000 0.347 301 W C 1.589 178.089 176.519 -0.032 0.000 1.338 301 W CA -0.554 56.792 57.345 0.000 0.000 1.450 301 W CB -0.388 29.100 29.460 0.048 0.000 1.534 301 W HN 0.431 nan 8.180 nan 0.000 0.508 302 R N 2.881 123.571 120.500 0.317 0.000 2.112 302 R HA 0.089 4.428 4.340 -0.002 0.000 0.216 302 R C -0.383 175.944 176.300 0.046 0.000 1.080 302 R CA 0.963 57.129 56.100 0.111 0.000 0.996 302 R CB 0.274 30.637 30.300 0.105 0.000 0.902 302 R HN 0.123 nan 8.270 nan 0.000 0.449 303 V N 1.277 121.295 119.914 0.173 0.000 2.488 303 V HA 0.478 4.597 4.120 -0.002 0.000 0.293 303 V C -1.052 175.177 176.094 0.224 0.000 1.027 303 V CA -0.920 61.452 62.300 0.120 0.000 0.862 303 V CB 1.417 33.336 31.823 0.160 0.000 1.008 303 V HN 0.226 nan 8.190 nan 0.000 0.428 304 A N 3.769 126.551 122.820 -0.063 0.000 2.322 304 A HA 0.789 5.108 4.320 -0.002 0.000 0.327 304 A C 0.537 178.343 177.584 0.369 0.000 1.394 304 A CA -0.008 52.099 52.037 0.116 0.000 0.921 304 A CB 0.490 19.134 19.000 -0.593 0.000 1.153 304 A HN 0.996 nan 8.150 nan 0.000 0.523 305 G N 1.139 110.233 108.800 0.490 0.000 2.420 305 G HA2 0.573 4.532 3.960 -0.002 0.000 0.284 305 G HA3 0.573 4.532 3.960 -0.002 0.000 0.284 305 G C -0.656 174.486 174.900 0.404 0.000 1.177 305 G CA -0.350 44.985 45.100 0.393 0.000 0.841 305 G HN 0.604 nan 8.290 nan 0.000 0.527 306 I N 0.540 121.248 120.570 0.230 0.000 2.569 306 I HA 0.788 4.957 4.170 -0.002 0.000 0.290 306 I C 0.461 176.636 176.117 0.097 0.000 1.088 306 I CA -0.239 61.161 61.300 0.166 0.000 1.047 306 I CB 2.287 40.270 38.000 -0.029 0.000 1.237 306 I HN 0.884 nan 8.210 nan 0.000 0.421 307 G N 2.727 111.581 108.800 0.090 0.000 2.428 307 G HA2 0.687 4.645 3.960 -0.002 0.000 0.304 307 G HA3 0.687 4.645 3.960 -0.002 0.000 0.304 307 G C -0.253 174.686 174.900 0.066 0.000 1.303 307 G CA 0.135 45.276 45.100 0.068 0.000 0.825 307 G HN 1.382 nan 8.290 nan 0.000 0.484 308 A N -1.383 121.479 122.820 0.069 0.000 3.508 308 A HA -0.043 4.275 4.320 -0.002 0.000 0.221 308 A C 0.329 177.978 177.584 0.108 0.000 0.779 308 A CA 1.905 53.980 52.037 0.063 0.000 1.840 308 A CB -1.735 17.287 19.000 0.037 0.000 0.875 308 A HN 1.310 nan 8.150 nan 0.000 0.669 309 E N -0.808 119.473 120.200 0.134 0.000 2.433 309 E HA 0.531 4.880 4.350 -0.002 0.000 0.278 309 E C -3.087 173.604 176.600 0.152 0.000 0.976 309 E CA -2.212 54.281 56.400 0.156 0.000 0.793 309 E CB 1.495 31.307 29.700 0.186 0.000 1.311 309 E HN 0.146 nan 8.360 nan 0.000 0.460 310 P HA 0.004 nan 4.420 nan 0.000 0.261 310 P C -0.756 176.626 177.300 0.136 0.000 1.183 310 P CA 0.588 63.785 63.100 0.162 0.000 0.761 310 P CB 0.192 32.014 31.700 0.203 0.000 0.785 311 I N 1.667 122.298 120.570 0.102 0.000 2.474 311 I HA 0.076 4.244 4.170 -0.002 0.000 0.287 311 I C 0.959 177.101 176.117 0.042 0.000 1.048 311 I CA -0.032 61.301 61.300 0.055 0.000 1.383 311 I CB 0.848 38.849 38.000 0.000 0.000 1.412 311 I HN 0.263 nan 8.210 nan 0.000 0.531 312 S N 5.190 120.912 115.700 0.037 0.000 2.399 312 S HA 0.400 4.868 4.470 -0.002 0.000 0.301 312 S C 1.036 175.627 174.600 -0.015 0.000 1.093 312 S CA -0.355 57.865 58.200 0.033 0.000 1.077 312 S CB 0.946 64.205 63.200 0.097 0.000 0.980 312 S HN 0.738 nan 8.310 nan 0.000 0.494 313 A N 4.432 127.232 122.820 -0.033 0.000 1.892 313 A HA -0.153 4.165 4.320 -0.002 0.000 0.218 313 A C 1.963 179.561 177.584 0.023 0.000 1.188 313 A CA 2.032 54.044 52.037 -0.043 0.000 0.631 313 A CB -1.003 17.974 19.000 -0.038 0.000 0.822 313 A HN 0.925 nan 8.150 nan 0.000 0.447 314 E N -0.564 119.670 120.200 0.058 0.000 2.086 314 E HA -0.326 4.023 4.350 -0.002 0.000 0.200 314 E C 2.215 178.904 176.600 0.148 0.000 1.012 314 E CA 1.908 58.385 56.400 0.129 0.000 0.812 314 E CB -0.187 29.594 29.700 0.135 0.000 0.743 314 E HN 0.783 nan 8.360 nan 0.000 0.453 315 Q N 0.031 119.905 119.800 0.123 0.000 2.020 315 Q HA -0.142 4.197 4.340 -0.002 0.000 0.202 315 Q C 2.500 178.587 176.000 0.145 0.000 0.982 315 Q CA 1.567 57.455 55.803 0.143 0.000 0.838 315 Q CB -0.114 28.715 28.738 0.152 0.000 0.899 315 Q HN 0.367 nan 8.270 nan 0.000 0.423 316 L N -0.089 121.142 121.223 0.014 0.000 2.081 316 L HA -0.277 4.061 4.340 -0.002 0.000 0.212 316 L C 2.579 179.589 176.870 0.232 0.000 1.080 316 L CA 1.467 56.233 54.840 -0.124 0.000 0.754 316 L CB -0.741 40.892 42.059 -0.711 0.000 0.893 316 L HN 0.473 nan 8.230 nan 0.000 0.433 317 H N 0.082 119.222 119.070 0.116 0.000 2.321 317 H HA -0.189 4.366 4.556 -0.002 0.000 0.300 317 H C 2.266 177.725 175.328 0.220 0.000 1.087 317 H CA 1.706 57.865 56.048 0.185 0.000 1.319 317 H CB 0.202 30.029 29.762 0.109 0.000 1.379 317 H HN 0.415 nan 8.280 nan 0.000 0.501 318 Q N -0.274 119.524 119.800 -0.003 0.000 2.045 318 Q HA -0.210 4.129 4.340 -0.002 0.000 0.206 318 Q C 2.284 178.354 176.000 0.118 0.000 0.991 318 Q CA 2.023 57.795 55.803 -0.052 0.000 0.851 318 Q CB -0.287 28.476 28.738 0.040 0.000 0.911 318 Q HN 0.447 nan 8.270 nan 0.000 0.418 319 F N 0.823 120.869 119.950 0.160 0.000 2.126 319 F HA -0.228 4.297 4.527 -0.003 0.000 0.299 319 F C 2.083 178.064 175.800 0.301 0.000 1.096 319 F CA 1.456 59.630 58.000 0.290 0.000 1.255 319 F CB -0.369 38.853 39.000 0.371 0.000 0.997 319 F HN 0.018 nan 8.300 nan 0.000 0.479 320 A N 0.065 123.223 122.820 0.564 0.000 1.902 320 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 320 A C 2.149 179.894 177.584 0.268 0.000 1.181 320 A CA 1.660 54.017 52.037 0.532 0.000 0.623 320 A CB -0.747 18.677 19.000 0.706 0.000 0.818 320 A HN 0.427 nan 8.150 nan 0.000 0.443 321 E N -0.618 119.674 120.200 0.152 0.000 2.110 321 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 321 E C 2.135 178.674 176.600 -0.100 0.000 0.988 321 E CA 1.163 57.578 56.400 0.026 0.000 0.804 321 E CB -0.894 28.750 29.700 -0.094 0.000 0.745 321 E HN 0.639 nan 8.360 nan 0.000 0.458 322 C N -0.260 118.898 119.300 -0.237 0.000 2.440 322 C HA -0.101 4.358 4.460 -0.002 0.000 0.278 322 C C 1.861 176.397 174.990 -0.757 0.000 1.295 322 C CA 0.442 59.119 59.018 -0.567 0.000 1.738 322 C CB -1.032 26.213 27.740 -0.825 0.000 1.987 322 C HN 0.239 nan 8.230 nan 0.000 0.492 323 F N 0.227 120.015 119.950 -0.270 0.000 2.668 323 F HA 0.360 4.885 4.527 -0.003 0.000 0.301 323 F C 1.921 177.722 175.800 0.002 0.000 1.106 323 F CA -0.136 57.737 58.000 -0.211 0.000 1.289 323 F CB -0.603 38.117 39.000 -0.467 0.000 1.006 323 F HN 0.121 nan 8.300 nan 0.000 0.535 324 R N 1.647 122.228 120.500 0.136 0.000 2.091 324 R HA -0.214 4.125 4.340 -0.002 0.000 0.238 324 R C 2.168 178.523 176.300 0.092 0.000 1.136 324 R CA 2.252 58.433 56.100 0.135 0.000 0.959 324 R CB -0.252 30.102 30.300 0.090 0.000 0.856 324 R HN 0.510 nan 8.270 nan 0.000 0.437 325 Q N 0.200 120.024 119.800 0.040 0.000 2.297 325 Q HA -0.092 4.247 4.340 -0.002 0.000 0.208 325 Q C 1.334 177.366 176.000 0.054 0.000 0.981 325 Q CA 1.648 57.466 55.803 0.025 0.000 0.876 325 Q CB -0.084 28.642 28.738 -0.018 0.000 0.921 325 Q HN 0.425 nan 8.270 nan 0.000 0.446 326 V N -2.854 117.123 119.914 0.104 0.000 3.121 326 V HA 0.337 4.456 4.120 -0.002 0.000 0.344 326 V C -0.624 175.552 176.094 0.137 0.000 1.390 326 V CA -0.238 62.132 62.300 0.117 0.000 1.177 326 V CB -0.941 30.972 31.823 0.151 0.000 1.163 326 V HN 0.373 nan 8.190 nan 0.000 0.484 327 N N -0.472 118.305 118.700 0.128 0.000 2.815 327 N HA -0.215 4.524 4.740 -0.002 0.000 0.248 327 N C -0.516 175.081 175.510 0.145 0.000 1.110 327 N CA 0.881 53.995 53.050 0.106 0.000 0.699 327 N CB -1.929 36.600 38.487 0.070 0.000 1.040 327 N HN 0.774 nan 8.380 nan 0.000 0.555 328 F N 1.572 121.555 119.950 0.054 0.000 2.444 328 F HA 0.280 4.806 4.527 -0.002 0.000 0.360 328 F C 0.542 176.315 175.800 -0.045 0.000 1.106 328 F CA -0.918 57.092 58.000 0.016 0.000 1.170 328 F CB 0.468 39.494 39.000 0.043 0.000 1.113 328 F HN 0.031 nan 8.300 nan 0.000 0.521 329 D N 4.646 124.621 120.400 -0.708 0.000 2.317 329 D HA 0.032 4.670 4.640 -0.002 0.000 0.252 329 D C 0.946 176.646 176.300 -0.999 0.000 1.174 329 D CA -0.214 53.426 54.000 -0.600 0.000 0.866 329 D CB 0.571 41.137 40.800 -0.390 0.000 1.127 329 D HN 0.695 nan 8.370 nan 0.000 0.467 330 N N 3.458 121.862 118.700 -0.494 0.000 2.520 330 N HA -0.152 4.586 4.740 -0.002 0.000 0.185 330 N C 0.914 176.292 175.510 -0.220 0.000 1.068 330 N CA 0.729 53.598 53.050 -0.303 0.000 0.911 330 N CB 0.131 38.716 38.487 0.162 0.000 0.961 330 N HN 0.148 nan 8.380 nan 0.000 0.446 331 K N -0.020 120.235 120.400 -0.242 0.000 2.439 331 K HA 0.016 4.334 4.320 -0.002 0.000 0.197 331 K C 1.413 177.903 176.600 -0.183 0.000 1.041 331 K CA 1.153 57.357 56.287 -0.138 0.000 0.970 331 K CB -0.500 31.932 32.500 -0.113 0.000 0.773 331 K HN 0.648 nan 8.250 nan 0.000 0.479 332 T N -1.790 112.526 114.554 -0.397 0.000 3.113 332 T HA 0.054 4.403 4.350 -0.002 0.000 0.256 332 T C 1.001 175.537 174.700 -0.274 0.000 1.131 332 T CA -0.185 61.678 62.100 -0.394 0.000 1.074 332 T CB -0.222 68.258 68.868 -0.646 0.000 0.944 332 T HN -0.216 nan 8.240 nan 0.000 0.516 336 C N -0.461 118.845 119.300 0.010 0.000 3.171 336 C HA 0.904 5.362 4.460 -0.002 0.000 0.308 336 C C -1.559 173.392 174.990 -0.065 0.000 1.334 336 C CA -0.945 58.006 59.018 -0.112 0.000 1.473 336 C CB 1.572 29.158 27.740 -0.256 0.000 1.866 336 C HN 0.696 nan 8.230 nan 0.000 0.465 337 Y N 0.533 120.646 120.300 -0.311 0.000 2.512 337 Y HA 0.840 5.389 4.550 -0.003 0.000 0.348 337 Y C -0.039 175.724 175.900 -0.228 0.000 0.990 337 Y CA 0.467 58.445 58.100 -0.204 0.000 1.033 337 Y CB 1.940 40.309 38.460 -0.153 0.000 1.259 337 Y HN 1.537 nan 8.280 nan 0.000 0.461 338 G N 3.874 112.185 108.800 -0.814 0.000 2.495 338 G HA2 0.592 4.551 3.960 -0.002 0.000 0.294 338 G HA3 0.592 4.551 3.960 -0.002 0.000 0.294 338 G C -2.259 172.310 174.900 -0.553 0.000 1.397 338 G CA -0.476 44.200 45.100 -0.707 0.000 0.790 338 G HN 1.187 nan 8.290 nan 0.000 0.486 339 L N -3.605 117.421 121.223 -0.328 0.000 2.838 339 L HA 0.830 5.168 4.340 -0.002 0.000 0.266 339 L C 1.034 177.858 176.870 -0.078 0.000 1.040 339 L CA -0.555 54.189 54.840 -0.160 0.000 0.906 339 L CB 1.119 43.104 42.059 -0.123 0.000 1.501 339 L HN 1.073 nan 8.230 nan 0.000 0.407 340 A N -0.320 122.493 122.820 -0.012 0.000 1.969 340 A HA -0.048 4.271 4.320 -0.002 0.000 0.218 340 A C 1.589 179.176 177.584 0.005 0.000 1.169 340 A CA 1.703 53.759 52.037 0.031 0.000 0.635 340 A CB -0.692 18.355 19.000 0.079 0.000 0.810 340 A HN 0.925 nan 8.150 nan 0.000 0.445 341 E N 0.040 120.231 120.200 -0.015 0.000 2.463 341 E HA -0.074 4.275 4.350 -0.002 0.000 0.201 341 E C 1.052 177.610 176.600 -0.071 0.000 1.045 341 E CA 0.590 56.951 56.400 -0.065 0.000 0.872 341 E CB -0.191 29.472 29.700 -0.063 0.000 0.797 341 E HN 0.673 nan 8.360 nan 0.000 0.538 342 N N -1.171 117.495 118.700 -0.058 0.000 2.433 342 N HA 0.176 4.915 4.740 -0.002 0.000 0.270 342 N C 0.178 175.669 175.510 -0.031 0.000 1.354 342 N CA 0.553 53.571 53.050 -0.052 0.000 0.889 342 N CB 0.300 38.741 38.487 -0.077 0.000 1.285 342 N HN 0.065 nan 8.380 nan 0.000 0.503 343 A N 0.316 123.132 122.820 -0.006 0.000 1.344 343 A HA -0.260 4.058 4.320 -0.002 0.000 0.222 343 A C 0.747 178.366 177.584 0.058 0.000 0.391 343 A CA 1.853 53.924 52.037 0.057 0.000 1.096 343 A CB -1.338 17.703 19.000 0.069 0.000 1.468 343 A HN 0.422 nan 8.150 nan 0.000 0.722 344 L N -3.959 117.266 121.223 0.004 0.000 1.848 344 L HA 0.569 4.908 4.340 -0.002 0.000 0.113 344 L C 0.795 177.603 176.870 -0.103 0.000 1.456 344 L CA 0.728 55.555 54.840 -0.021 0.000 1.065 344 L CB -0.273 41.800 42.059 0.024 0.000 2.149 344 L HN 1.278 nan 8.230 nan 0.000 0.462 345 A N -0.022 122.748 122.820 -0.083 0.000 2.304 345 A HA 0.561 4.880 4.320 -0.002 0.000 0.301 345 A C 0.258 177.704 177.584 -0.230 0.000 1.132 345 A CA -0.073 51.858 52.037 -0.176 0.000 0.819 345 A CB 1.723 20.744 19.000 0.036 0.000 1.094 345 A HN 0.160 nan 8.150 nan 0.000 0.492 346 V N 0.692 120.407 119.914 -0.332 0.000 3.350 346 V HA 0.204 4.322 4.120 -0.002 0.000 0.246 346 V C 0.511 176.534 176.094 -0.118 0.000 1.363 346 V CA 1.327 63.496 62.300 -0.218 0.000 1.162 346 V CB 0.514 32.192 31.823 -0.242 0.000 0.947 346 V HN 1.204 nan 8.190 nan 0.000 0.454 347 S N -0.636 114.924 115.700 -0.233 0.000 2.567 347 S HA 0.770 5.238 4.470 -0.002 0.000 0.270 347 S C -1.489 172.879 174.600 -0.387 0.000 1.152 347 S CA -0.547 57.585 58.200 -0.113 0.000 0.835 347 S CB 2.115 65.335 63.200 0.034 0.000 1.115 347 S HN 0.005 nan 8.310 nan 0.000 0.459 348 F N 0.675 120.655 119.950 0.050 0.000 2.578 348 F HA 0.706 5.231 4.527 -0.003 0.000 0.311 348 F C 0.764 176.588 175.800 0.040 0.000 1.094 348 F CA -0.660 57.366 58.000 0.045 0.000 0.923 348 F CB 2.306 41.329 39.000 0.039 0.000 1.230 348 F HN 0.735 nan 8.300 nan 0.000 0.450 349 S N 0.861 116.669 115.700 0.181 0.000 2.589 349 S HA 0.091 4.559 4.470 -0.002 0.000 0.265 349 S C -0.180 174.489 174.600 0.115 0.000 1.342 349 S CA -0.674 57.575 58.200 0.083 0.000 1.005 349 S CB 0.256 63.465 63.200 0.015 0.000 0.909 349 S HN 0.534 nan 8.310 nan 0.000 0.555 350 D N 1.750 122.190 120.400 0.066 0.000 2.362 350 D HA 0.059 4.698 4.640 -0.002 0.000 0.238 350 D C 0.337 176.667 176.300 0.049 0.000 1.212 350 D CA 0.272 54.318 54.000 0.076 0.000 0.902 350 D CB 0.229 41.070 40.800 0.068 0.000 1.180 350 D HN 0.590 nan 8.370 nan 0.000 0.445 351 E N -0.400 119.821 120.200 0.034 0.000 2.392 351 E HA 0.224 4.572 4.350 -0.002 0.000 0.264 351 E C -0.050 176.554 176.600 0.007 0.000 1.024 351 E CA -0.171 56.238 56.400 0.014 0.000 0.903 351 E CB 0.390 30.089 29.700 -0.002 0.000 0.963 351 E HN 0.481 nan 8.360 nan 0.000 0.432 352 A N 2.994 125.811 122.820 -0.004 0.000 2.704 352 A HA -0.254 4.064 4.320 -0.002 0.000 0.299 352 A C 1.184 178.760 177.584 -0.013 0.000 1.507 352 A CA 1.266 53.291 52.037 -0.021 0.000 0.776 352 A CB -2.291 16.694 19.000 -0.024 0.000 1.027 352 A HN 0.690 nan 8.150 nan 0.000 0.475 353 S N -1.045 114.655 115.700 -0.000 0.000 2.470 353 S HA 0.442 4.911 4.470 -0.002 0.000 0.222 353 S C 1.937 176.541 174.600 0.007 0.000 1.024 353 S CA 1.066 59.265 58.200 -0.002 0.000 0.931 353 S CB -0.420 62.774 63.200 -0.010 0.000 0.791 353 S HN 2.641 nan 8.310 nan 0.000 0.513 354 G N 0.930 109.751 108.800 0.034 0.000 2.894 354 G HA2 -0.182 3.776 3.960 -0.002 0.000 0.247 354 G HA3 -0.182 3.776 3.960 -0.002 0.000 0.247 354 G C -0.427 174.521 174.900 0.081 0.000 1.442 354 G CA -0.491 44.666 45.100 0.095 0.000 0.897 354 G HN 0.932 nan 8.290 nan 0.000 0.550 355 V N 0.126 120.092 119.914 0.087 0.000 2.521 355 V HA 0.368 4.486 4.120 -0.002 0.000 0.286 355 V C 0.995 177.079 176.094 -0.016 0.000 1.034 355 V CA -0.153 62.137 62.300 -0.016 0.000 1.045 355 V CB 1.074 32.835 31.823 -0.104 0.000 0.974 355 V HN 0.793 nan 8.190 nan 0.000 0.480 356 V N 6.344 126.238 119.914 -0.032 0.000 2.435 356 V HA 0.556 4.674 4.120 -0.002 0.000 0.290 356 V C -0.026 176.091 176.094 0.038 0.000 1.030 356 V CA -0.475 61.810 62.300 -0.024 0.000 0.881 356 V CB 1.843 33.614 31.823 -0.086 0.000 0.983 356 V HN 0.766 nan 8.190 nan 0.000 0.445 357 V N 1.880 121.823 119.914 0.048 0.000 2.815 357 V HA 0.684 4.803 4.120 -0.002 0.000 0.314 357 V C -0.413 175.716 176.094 0.058 0.000 1.064 357 V CA -0.743 61.604 62.300 0.078 0.000 0.952 357 V CB 2.072 33.898 31.823 0.006 0.000 1.020 357 V HN 0.852 nan 8.190 nan 0.000 0.439 358 N N 1.711 120.411 118.700 -0.000 0.000 2.399 358 N HA 0.362 5.100 4.740 -0.002 0.000 0.280 358 N C -0.870 174.591 175.510 -0.082 0.000 1.008 358 N CA -0.398 52.571 53.050 -0.134 0.000 0.894 358 N CB 2.272 40.459 38.487 -0.499 0.000 1.273 358 N HN 0.911 nan 8.380 nan 0.000 0.486 359 E N 1.336 121.488 120.200 -0.080 0.000 2.277 359 E HA 0.387 4.736 4.350 -0.002 0.000 0.274 359 E C -0.388 176.162 176.600 -0.083 0.000 1.022 359 E CA -0.800 55.545 56.400 -0.091 0.000 0.853 359 E CB 2.033 31.680 29.700 -0.088 0.000 1.086 359 E HN 0.407 nan 8.360 nan 0.000 0.397 360 V N -0.830 119.029 119.914 -0.091 0.000 2.925 360 V HA 0.341 4.459 4.120 -0.002 0.000 0.311 360 V C -0.400 175.640 176.094 -0.089 0.000 1.104 360 V CA -1.244 61.004 62.300 -0.088 0.000 0.954 360 V CB 2.001 33.780 31.823 -0.073 0.000 1.022 360 V HN 0.592 nan 8.190 nan 0.000 0.427 361 D N 2.213 122.567 120.400 -0.077 0.000 2.412 361 D HA 0.041 4.680 4.640 -0.002 0.000 0.257 361 D C 1.094 177.365 176.300 -0.049 0.000 1.217 361 D CA 0.514 54.478 54.000 -0.061 0.000 0.897 361 D CB 1.258 42.029 40.800 -0.047 0.000 1.132 361 D HN 0.827 nan 8.370 nan 0.000 0.493 362 R N 3.461 123.932 120.500 -0.049 0.000 2.092 362 R HA -0.120 4.219 4.340 -0.002 0.000 0.231 362 R C 1.067 177.401 176.300 0.056 0.000 1.119 362 R CA 1.264 57.349 56.100 -0.025 0.000 0.970 362 R CB 0.155 30.427 30.300 -0.046 0.000 0.864 362 R HN 0.428 nan 8.270 nan 0.000 0.440 363 D N 0.582 121.029 120.400 0.079 0.000 2.178 363 D HA -0.143 4.496 4.640 -0.002 0.000 0.201 363 D C 1.899 178.332 176.300 0.221 0.000 0.980 363 D CA 1.236 55.360 54.000 0.206 0.000 0.842 363 D CB -0.020 40.850 40.800 0.117 0.000 0.948 363 D HN 0.387 nan 8.370 nan 0.000 0.472 364 I N 0.481 121.106 120.570 0.091 0.000 2.394 364 I HA -0.191 3.978 4.170 -0.002 0.000 0.251 364 I C 2.383 178.543 176.117 0.072 0.000 1.136 364 I CA 0.344 61.685 61.300 0.069 0.000 1.425 364 I CB -0.033 37.968 38.000 0.002 0.000 1.079 364 I HN -0.016 nan 8.210 nan 0.000 0.425 365 L N 0.889 122.138 121.223 0.044 0.000 2.044 365 L HA -0.140 4.199 4.340 -0.002 0.000 0.205 365 L C 2.401 179.374 176.870 0.170 0.000 1.075 365 L CA 1.769 56.621 54.840 0.020 0.000 0.747 365 L CB -0.313 41.676 42.059 -0.117 0.000 0.903 365 L HN 0.108 nan 8.230 nan 0.000 0.435 366 E N -1.381 118.943 120.200 0.207 0.000 2.072 366 E HA -0.224 4.125 4.350 -0.002 0.000 0.191 366 E C 1.859 178.472 176.600 0.022 0.000 0.985 366 E CA 1.725 58.243 56.400 0.198 0.000 0.801 366 E CB -0.151 29.603 29.700 0.090 0.000 0.750 366 E HN 0.577 nan 8.360 nan 0.000 0.452 367 Y N -0.146 120.222 120.300 0.113 0.000 2.503 367 Y HA 0.077 4.626 4.550 -0.002 0.000 0.278 367 Y C 1.447 177.381 175.900 0.056 0.000 1.111 367 Y CA 0.515 58.660 58.100 0.074 0.000 1.270 367 Y CB 0.668 39.158 38.460 0.049 0.000 1.063 367 Y HN -0.066 nan 8.280 nan 0.000 0.548 368 Q N -1.022 118.890 119.800 0.186 0.000 2.103 368 Q HA 0.243 4.581 4.340 -0.002 0.000 0.219 368 Q C 1.003 177.049 176.000 0.077 0.000 0.784 368 Q CA 0.257 56.126 55.803 0.110 0.000 1.014 368 Q CB 1.442 30.229 28.738 0.080 0.000 1.183 368 Q HN 0.364 nan 8.270 nan 0.000 0.469 369 G N 2.358 111.220 108.800 0.103 0.000 2.390 369 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.299 369 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.299 369 G C -0.312 174.602 174.900 0.023 0.000 1.002 369 G CA 0.883 46.044 45.100 0.101 0.000 0.979 369 G HN 0.163 nan 8.290 nan 0.000 0.513 370 K N -0.527 119.858 120.400 -0.025 0.000 2.378 370 K HA 0.672 4.991 4.320 -0.002 0.000 0.252 370 K C 0.017 176.498 176.600 -0.199 0.000 0.931 370 K CA -0.357 55.870 56.287 -0.101 0.000 0.794 370 K CB 2.163 34.626 32.500 -0.061 0.000 1.181 370 K HN 0.390 nan 8.250 nan 0.000 0.425 371 A N 2.676 125.273 122.820 -0.372 0.000 2.415 371 A HA 0.388 4.707 4.320 -0.002 0.000 0.309 371 A C -0.112 177.292 177.584 -0.299 0.000 1.356 371 A CA -0.484 51.249 52.037 -0.506 0.000 0.998 371 A CB -0.274 17.987 19.000 -1.231 0.000 1.145 371 A HN 0.512 nan 8.150 nan 0.000 0.545 372 V N 0.721 120.525 119.914 -0.183 0.000 2.919 372 V HA 0.922 5.041 4.120 -0.002 0.000 0.316 372 V C 0.291 176.326 176.094 -0.098 0.000 1.077 372 V CA -0.479 61.750 62.300 -0.117 0.000 0.977 372 V CB 1.519 33.295 31.823 -0.078 0.000 1.039 372 V HN 1.341 nan 8.190 nan 0.000 0.441 373 A N 4.021 126.798 122.820 -0.072 0.000 2.401 373 A HA 0.721 5.040 4.320 -0.002 0.000 0.259 373 A C -2.321 175.230 177.584 -0.054 0.000 1.103 373 A CA -1.399 50.601 52.037 -0.061 0.000 0.789 373 A CB -0.531 18.443 19.000 -0.044 0.000 1.035 373 A HN 0.868 nan 8.150 nan 0.000 0.491 374 P HA 0.190 nan 4.420 nan 0.000 0.261 374 P C 0.557 177.832 177.300 -0.042 0.000 1.183 374 P CA 0.747 63.816 63.100 -0.052 0.000 0.761 374 P CB 0.745 32.411 31.700 -0.056 0.000 0.785 375 G N 1.690 110.467 108.800 -0.039 0.000 2.828 375 G HA2 0.455 4.413 3.960 -0.002 0.000 0.244 375 G HA3 0.455 4.413 3.960 -0.002 0.000 0.244 375 G C 0.873 175.754 174.900 -0.031 0.000 1.365 375 G CA -0.104 44.977 45.100 -0.033 0.000 1.041 375 G HN 0.389 nan 8.290 nan 0.000 0.560 376 A N -1.079 121.724 122.820 -0.027 0.000 2.066 376 A HA 0.107 4.426 4.320 -0.002 0.000 0.218 376 A C 1.700 179.268 177.584 -0.028 0.000 1.157 376 A CA 1.589 53.611 52.037 -0.026 0.000 0.670 376 A CB -0.250 18.737 19.000 -0.022 0.000 0.804 376 A HN 0.627 nan 8.150 nan 0.000 0.453 377 E N -0.476 119.705 120.200 -0.031 0.000 2.498 377 E HA 0.068 4.417 4.350 -0.002 0.000 0.203 377 E C -0.385 176.193 176.600 -0.038 0.000 1.013 377 E CA -0.201 56.179 56.400 -0.033 0.000 0.927 377 E CB 0.110 29.790 29.700 -0.033 0.000 1.012 377 E HN 0.281 nan 8.360 nan 0.000 0.482 378 T N 1.548 116.078 114.554 -0.039 0.000 2.867 378 T HA 0.092 4.440 4.350 -0.002 0.000 0.297 378 T C 0.988 175.659 174.700 -0.048 0.000 0.989 378 T CA 0.350 62.423 62.100 -0.044 0.000 1.159 378 T CB 0.836 69.676 68.868 -0.047 0.000 0.928 378 T HN 0.121 nan 8.240 nan 0.000 0.538 379 R N 1.197 121.666 120.500 -0.052 0.000 2.344 379 R HA 0.406 4.744 4.340 -0.002 0.000 0.209 379 R C 0.444 176.700 176.300 -0.074 0.000 0.886 379 R CA -0.002 56.063 56.100 -0.058 0.000 1.040 379 R CB 0.719 30.985 30.300 -0.056 0.000 1.114 379 R HN 0.621 nan 8.270 nan 0.000 0.547 380 A N 0.671 123.443 122.820 -0.079 0.000 2.475 380 A HA 0.658 4.977 4.320 -0.002 0.000 0.301 380 A C -1.144 176.380 177.584 -0.100 0.000 1.059 380 A CA -0.506 51.467 52.037 -0.106 0.000 0.710 380 A CB 2.102 21.022 19.000 -0.134 0.000 1.288 380 A HN -0.060 nan 8.150 nan 0.000 0.408 381 V N 0.895 120.735 119.914 -0.123 0.000 2.686 381 V HA 0.621 4.740 4.120 -0.002 0.000 0.306 381 V C -0.007 175.972 176.094 -0.192 0.000 1.065 381 V CA -0.528 61.690 62.300 -0.136 0.000 0.894 381 V CB 1.991 33.739 31.823 -0.124 0.000 1.004 381 V HN 0.885 nan 8.190 nan 0.000 0.424 382 S N 1.925 117.484 115.700 -0.235 0.000 2.537 382 S HA 0.684 5.153 4.470 -0.002 0.000 0.301 382 S C -0.129 174.174 174.600 -0.495 0.000 1.092 382 S CA -0.460 57.490 58.200 -0.416 0.000 1.048 382 S CB 1.782 64.666 63.200 -0.526 0.000 1.053 382 S HN 0.801 nan 8.310 nan 0.000 0.501 383 T N 3.394 117.595 114.554 -0.588 0.000 2.771 383 T HA 0.587 4.936 4.350 -0.002 0.000 0.281 383 T C -1.046 173.292 174.700 -0.604 0.000 0.982 383 T CA -0.179 61.658 62.100 -0.437 0.000 0.978 383 T CB 0.105 68.821 68.868 -0.254 0.000 0.930 383 T HN 0.316 nan 8.240 nan 0.000 0.447 384 F N 1.490 121.415 119.950 -0.042 0.000 2.508 384 F HA 0.567 5.093 4.527 -0.002 0.000 0.325 384 F C 0.106 175.989 175.800 0.139 0.000 1.090 384 F CA -1.189 56.834 58.000 0.038 0.000 0.945 384 F CB 1.391 40.440 39.000 0.081 0.000 1.156 384 F HN 0.179 nan 8.300 nan 0.000 0.463 385 V N 2.653 122.763 119.914 0.326 0.000 2.465 385 V HA 0.162 4.280 4.120 -0.002 0.000 0.279 385 V C 0.178 176.355 176.094 0.138 0.000 1.045 385 V CA -0.976 61.440 62.300 0.193 0.000 0.938 385 V CB 1.169 33.024 31.823 0.052 0.000 0.986 385 V HN 0.667 nan 8.190 nan 0.000 0.467 386 N N 3.217 121.938 118.700 0.036 0.000 2.438 386 N HA 0.014 4.752 4.740 -0.002 0.000 0.267 386 N C 0.304 175.614 175.510 -0.333 0.000 1.222 386 N CA 0.104 52.872 53.050 -0.470 0.000 0.930 386 N CB 0.908 39.184 38.487 -0.352 0.000 1.083 386 N HN 0.760 nan 8.380 nan 0.000 0.476 387 C N 2.640 121.706 119.300 -0.390 0.000 2.884 387 C HA 0.484 4.943 4.460 -0.002 0.000 0.287 387 C C 1.072 176.007 174.990 -0.092 0.000 1.310 387 C CA 0.276 59.181 59.018 -0.187 0.000 1.725 387 C CB -1.367 26.265 27.740 -0.179 0.000 2.060 387 C HN 0.933 nan 8.230 nan 0.000 0.618 388 G N 1.312 110.079 108.800 -0.054 0.000 2.592 388 G HA2 -0.037 3.921 3.960 -0.002 0.000 0.684 388 G HA3 -0.037 3.921 3.960 -0.002 0.000 0.684 388 G C -1.038 173.984 174.900 0.202 0.000 1.291 388 G CA -0.866 44.328 45.100 0.158 0.000 0.891 388 G HN 0.338 nan 8.290 nan 0.000 0.544 389 K N -0.028 120.478 120.400 0.177 0.000 2.211 389 K HA 0.764 5.083 4.320 -0.002 0.000 0.237 389 K C 0.760 177.400 176.600 0.065 0.000 1.002 389 K CA -0.172 56.134 56.287 0.032 0.000 0.885 389 K CB 1.730 34.168 32.500 -0.105 0.000 1.136 389 K HN 1.260 nan 8.250 nan 0.000 0.448 390 A N 1.376 124.229 122.820 0.054 0.000 2.555 390 A HA 0.091 4.410 4.320 -0.002 0.000 0.233 390 A C 0.096 177.746 177.584 0.109 0.000 1.060 390 A CA -0.007 52.086 52.037 0.093 0.000 0.759 390 A CB -0.272 18.793 19.000 0.108 0.000 0.995 390 A HN 0.563 nan 8.150 nan 0.000 0.506 391 L N 2.307 123.609 121.223 0.133 0.000 2.453 391 L HA 0.261 4.600 4.340 -0.002 0.000 0.261 391 L C -1.910 175.102 176.870 0.236 0.000 1.179 391 L CA -1.755 53.184 54.840 0.165 0.000 0.813 391 L CB 0.247 42.358 42.059 0.088 0.000 1.110 391 L HN 0.439 nan 8.230 nan 0.000 0.466 392 P HA -0.043 nan 4.420 nan 0.000 0.260 392 P C -0.133 177.251 177.300 0.140 0.000 1.172 392 P CA 0.579 63.763 63.100 0.140 0.000 0.760 392 P CB 0.327 32.097 31.700 0.117 0.000 0.773 393 E N -0.836 119.367 120.200 0.004 0.000 4.028 393 E HA -0.218 4.131 4.350 -0.002 0.000 0.343 393 E C 0.038 176.436 176.600 -0.338 0.000 0.700 393 E CA 0.804 57.102 56.400 -0.170 0.000 1.288 393 E CB -1.181 28.379 29.700 -0.232 0.000 1.677 393 E HN 0.704 nan 8.360 nan 0.000 0.424 394 H N -0.448 118.613 119.070 -0.016 0.000 2.529 394 H HA 0.569 5.124 4.556 -0.002 0.000 0.348 394 H C 0.531 175.856 175.328 -0.005 0.000 1.152 394 H CA 0.065 56.095 56.048 -0.031 0.000 1.202 394 H CB 1.902 31.665 29.762 0.000 0.000 1.562 394 H HN 0.118 nan 8.280 nan 0.000 0.515 395 G N 1.310 110.159 108.800 0.082 0.000 2.420 395 G HA2 0.569 4.528 3.960 -0.002 0.000 0.331 395 G HA3 0.569 4.528 3.960 -0.002 0.000 0.331 395 G C -0.705 174.379 174.900 0.306 0.000 1.168 395 G CA -0.553 44.651 45.100 0.174 0.000 0.936 395 G HN 0.508 nan 8.290 nan 0.000 0.479 396 I N 0.673 121.425 120.570 0.303 0.000 2.499 396 I HA 0.408 4.577 4.170 -0.002 0.000 0.288 396 I C -0.600 175.636 176.117 0.199 0.000 1.048 396 I CA -0.514 60.949 61.300 0.272 0.000 1.062 396 I CB 2.456 40.555 38.000 0.165 0.000 1.238 396 I HN 0.539 nan 8.210 nan 0.000 0.426 397 E N 6.635 126.911 120.200 0.126 0.000 2.292 397 E HA 0.472 4.821 4.350 -0.002 0.000 0.272 397 E C -1.543 175.022 176.600 -0.058 0.000 0.881 397 E CA -0.711 55.664 56.400 -0.041 0.000 0.754 397 E CB 2.035 31.558 29.700 -0.294 0.000 1.201 397 E HN 0.359 nan 8.360 nan 0.000 0.425 398 I N 4.176 124.722 120.570 -0.039 0.000 2.315 398 I HA 0.380 4.548 4.170 -0.002 0.000 0.291 398 I C 0.194 176.277 176.117 -0.058 0.000 1.006 398 I CA -0.230 61.062 61.300 -0.013 0.000 1.265 398 I CB 0.690 38.710 38.000 0.033 0.000 1.387 398 I HN 0.533 nan 8.210 nan 0.000 0.475 399 R N 4.300 124.759 120.500 -0.067 0.000 2.803 399 R HA 0.416 4.755 4.340 -0.002 0.000 0.276 399 R C -0.049 176.144 176.300 -0.178 0.000 0.978 399 R CA -0.884 55.137 56.100 -0.132 0.000 0.939 399 R CB 1.790 31.982 30.300 -0.181 0.000 1.179 399 R HN 0.633 nan 8.270 nan 0.000 0.472 400 N N 0.270 118.848 118.700 -0.203 0.000 2.431 400 N HA -0.010 4.729 4.740 -0.002 0.000 0.289 400 N C 0.710 175.971 175.510 -0.415 0.000 1.277 400 N CA -0.384 52.517 53.050 -0.248 0.000 0.972 400 N CB 0.211 38.617 38.487 -0.135 0.000 1.143 400 N HN 0.525 nan 8.380 nan 0.000 0.578 401 E N -0.239 119.770 120.200 -0.318 0.000 2.048 401 E HA -0.177 4.172 4.350 -0.002 0.000 0.202 401 E C 1.771 178.260 176.600 -0.184 0.000 1.021 401 E CA 2.597 58.844 56.400 -0.254 0.000 0.825 401 E CB -0.920 28.719 29.700 -0.103 0.000 0.756 401 E HN 0.686 nan 8.360 nan 0.000 0.454 402 A N -0.581 122.161 122.820 -0.131 0.000 2.070 402 A HA 0.262 4.581 4.320 -0.002 0.000 0.220 402 A C 1.236 178.762 177.584 -0.098 0.000 1.159 402 A CA 1.514 53.497 52.037 -0.090 0.000 0.656 402 A CB -0.760 18.199 19.000 -0.069 0.000 0.800 402 A HN 0.529 nan 8.150 nan 0.000 0.453 406 V N -0.879 119.003 119.914 -0.054 0.000 3.193 406 V HA 1.004 5.123 4.120 -0.002 0.000 0.320 406 V C 0.417 176.506 176.094 -0.009 0.000 1.112 406 V CA -0.563 61.720 62.300 -0.028 0.000 1.026 406 V CB 1.372 33.183 31.823 -0.020 0.000 1.128 406 V HN 0.829 nan 8.190 nan 0.000 0.452 407 A N 0.210 123.030 122.820 0.001 0.000 2.249 407 A HA 0.464 4.783 4.320 -0.002 0.000 0.281 407 A C 0.341 177.946 177.584 0.035 0.000 1.127 407 A CA -0.546 51.499 52.037 0.012 0.000 0.833 407 A CB -0.157 18.848 19.000 0.007 0.000 1.140 407 A HN 0.956 nan 8.150 nan 0.000 0.502 408 E N -0.355 119.872 120.200 0.046 0.000 2.415 408 E HA 0.162 4.511 4.350 -0.002 0.000 0.262 408 E C -0.020 176.622 176.600 0.069 0.000 1.038 408 E CA 0.332 56.782 56.400 0.083 0.000 0.921 408 E CB 0.197 29.946 29.700 0.083 0.000 0.950 408 E HN 0.602 nan 8.360 nan 0.000 0.438 409 R N -0.968 119.602 120.500 0.116 0.000 3.840 409 R HA -0.169 4.169 4.340 -0.002 0.000 0.464 409 R C -0.610 175.632 176.300 -0.097 0.000 0.986 409 R CA 0.426 56.504 56.100 -0.038 0.000 1.305 409 R CB -1.853 28.404 30.300 -0.071 0.000 1.950 409 R HN 0.239 nan 8.270 nan 0.000 0.526 410 V N 2.367 122.285 119.914 0.007 0.000 2.383 410 V HA 0.258 4.376 4.120 -0.002 0.000 0.275 410 V C 0.856 176.983 176.094 0.055 0.000 1.036 410 V CA -0.479 61.822 62.300 0.003 0.000 0.889 410 V CB 1.729 33.559 31.823 0.012 0.000 0.985 410 V HN -0.010 nan 8.190 nan 0.000 0.459 411 V N 5.169 125.107 119.914 0.040 0.000 2.614 411 V HA 0.788 4.907 4.120 -0.002 0.000 0.291 411 V C 0.860 177.028 176.094 0.123 0.000 1.049 411 V CA 0.808 63.178 62.300 0.115 0.000 1.038 411 V CB 0.851 32.752 31.823 0.129 0.000 0.980 411 V HN 1.088 nan 8.190 nan 0.000 0.481 412 G N 2.574 111.463 108.800 0.149 0.000 2.561 412 G HA2 0.426 4.384 3.960 -0.002 0.000 0.310 412 G HA3 0.426 4.384 3.960 -0.002 0.000 0.310 412 G C -1.489 173.564 174.900 0.255 0.000 1.292 412 G CA -0.907 44.294 45.100 0.169 0.000 0.811 412 G HN 0.588 nan 8.290 nan 0.000 0.482 413 H N 0.242 119.322 119.070 0.017 0.000 2.975 413 H HA 0.297 4.852 4.556 -0.002 0.000 0.303 413 H C 0.661 176.000 175.328 0.018 0.000 1.023 413 H CA -0.281 55.779 56.048 0.019 0.000 1.473 413 H CB 0.243 30.009 29.762 0.006 0.000 1.498 413 H HN 0.294 nan 8.280 nan 0.000 0.549 414 I N 4.123 124.777 120.570 0.139 0.000 2.505 414 I HA -0.012 4.157 4.170 -0.002 0.000 0.287 414 I C 0.049 176.259 176.117 0.154 0.000 1.104 414 I CA 0.231 61.600 61.300 0.115 0.000 1.387 414 I CB 0.001 38.058 38.000 0.095 0.000 1.404 414 I HN 0.434 nan 8.210 nan 0.000 0.528 415 C N 7.537 126.920 119.300 0.138 0.000 2.382 415 C HA 0.677 5.136 4.460 -0.002 0.000 0.327 415 C C 0.255 175.489 174.990 0.407 0.000 1.250 415 C CA -0.696 58.446 59.018 0.207 0.000 1.707 415 C CB 0.579 28.337 27.740 0.029 0.000 2.272 415 C HN 0.669 nan 8.230 nan 0.000 0.506 416 I N 1.183 122.035 120.570 0.470 0.000 2.846 416 I HA 0.959 5.128 4.170 -0.002 0.000 0.307 416 I C -0.213 176.031 176.117 0.210 0.000 1.053 416 I CA -0.183 61.346 61.300 0.381 0.000 1.050 416 I CB 2.194 40.308 38.000 0.190 0.000 1.239 416 I HN 0.695 nan 8.210 nan 0.000 0.439 417 S N 1.881 117.520 115.700 -0.102 0.000 2.587 417 S HA 0.955 5.424 4.470 -0.002 0.000 0.269 417 S C -0.473 173.985 174.600 -0.236 0.000 1.154 417 S CA -0.099 57.838 58.200 -0.439 0.000 0.824 417 S CB 1.284 63.660 63.200 -1.373 0.000 1.118 417 S HN 2.285 nan 8.310 nan 0.000 0.462 418 G N 1.054 109.701 108.800 -0.255 0.000 2.371 418 G HA2 0.247 4.205 3.960 -0.002 0.000 0.663 418 G HA3 0.247 4.205 3.960 -0.002 0.000 0.663 418 G C -2.874 171.936 174.900 -0.149 0.000 1.311 418 G CA -0.126 44.822 45.100 -0.253 0.000 0.985 418 G HN 0.639 nan 8.290 nan 0.000 0.566 419 P HA 0.000 nan 4.420 nan 0.000 0.218 419 P C 1.957 179.284 177.300 0.045 0.000 1.148 419 P CA 2.006 65.059 63.100 -0.079 0.000 0.822 419 P CB 0.069 31.711 31.700 -0.098 0.000 0.784 420 S N -0.808 115.014 115.700 0.204 0.000 2.423 420 S HA -0.029 4.439 4.470 -0.002 0.000 0.231 420 S C 1.138 175.759 174.600 0.036 0.000 1.014 420 S CA 0.173 58.454 58.200 0.134 0.000 0.965 420 S CB -0.764 62.509 63.200 0.121 0.000 0.785 420 S HN 0.103 nan 8.310 nan 0.000 0.495 424 G N 0.640 109.329 108.800 -0.184 0.000 2.369 424 G HA2 0.304 4.263 3.960 -0.002 0.000 0.295 424 G HA3 0.304 4.263 3.960 -0.002 0.000 0.295 424 G C -2.054 172.691 174.900 -0.258 0.000 1.298 424 G CA -1.003 43.949 45.100 -0.247 0.000 0.940 424 G HN 0.101 nan 8.290 nan 0.000 0.536 425 Y N -0.158 120.130 120.300 -0.019 0.000 2.335 425 Y HA 0.509 5.057 4.550 -0.003 0.000 0.331 425 Y C 0.894 176.809 175.900 0.024 0.000 1.094 425 Y CA -0.578 57.517 58.100 -0.009 0.000 1.253 425 Y CB 0.910 39.364 38.460 -0.010 0.000 1.203 425 Y HN 0.517 nan 8.280 nan 0.000 0.508 426 F N 3.254 123.246 119.950 0.069 0.000 2.569 426 F HA 0.290 4.816 4.527 -0.002 0.000 0.395 426 F C 1.208 177.050 175.800 0.072 0.000 1.028 426 F CA 1.583 59.606 58.000 0.040 0.000 1.158 426 F CB -0.098 38.917 39.000 0.026 0.000 1.023 426 F HN 0.797 nan 8.300 nan 0.000 0.547 427 G N 3.726 112.219 108.800 -0.511 0.000 2.284 427 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.230 427 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.230 427 G C 0.116 174.945 174.900 -0.118 0.000 1.021 427 G CA 0.075 44.970 45.100 -0.343 0.000 0.619 427 G HN 0.749 nan 8.290 nan 0.000 0.510 428 D N 1.107 121.495 120.400 -0.021 0.000 2.342 428 D HA 0.404 5.043 4.640 -0.002 0.000 0.260 428 D C 1.444 177.743 176.300 -0.001 0.000 1.278 428 D CA -0.008 54.011 54.000 0.031 0.000 0.910 428 D CB 1.188 42.070 40.800 0.136 0.000 1.079 428 D HN 0.352 nan 8.370 nan 0.000 0.496 429 Q N 3.029 122.819 119.800 -0.016 0.000 2.083 429 Q HA -0.098 4.240 4.340 -0.002 0.000 0.198 429 Q C 1.745 177.742 176.000 -0.005 0.000 0.969 429 Q CA 1.308 57.097 55.803 -0.022 0.000 0.838 429 Q CB -0.097 28.626 28.738 -0.025 0.000 0.900 429 Q HN 0.439 nan 8.270 nan 0.000 0.436 430 V N 0.288 120.208 119.914 0.009 0.000 2.252 430 V HA -0.308 3.811 4.120 -0.002 0.000 0.249 430 V C 2.349 178.457 176.094 0.023 0.000 1.056 430 V CA 2.053 64.363 62.300 0.017 0.000 1.022 430 V CB -1.414 30.424 31.823 0.025 0.000 0.641 430 V HN 0.526 nan 8.190 nan 0.000 0.445 431 S N -0.679 115.048 115.700 0.045 0.000 2.374 431 S HA -0.325 4.143 4.470 -0.002 0.000 0.227 431 S C 2.063 176.651 174.600 -0.020 0.000 1.037 431 S CA 2.326 60.549 58.200 0.038 0.000 1.024 431 S CB -0.309 62.957 63.200 0.110 0.000 0.861 431 S HN 0.741 nan 8.310 nan 0.000 0.456 432 Q N -0.121 119.664 119.800 -0.025 0.000 2.123 432 Q HA -0.077 4.262 4.340 -0.002 0.000 0.199 432 Q C 1.833 177.815 176.000 -0.029 0.000 0.966 432 Q CA 1.420 57.197 55.803 -0.043 0.000 0.845 432 Q CB -0.258 28.452 28.738 -0.047 0.000 0.907 432 Q HN 0.526 nan 8.270 nan 0.000 0.439 433 D N 1.083 121.473 120.400 -0.016 0.000 2.097 433 D HA -0.153 4.486 4.640 -0.002 0.000 0.195 433 D C 1.631 177.930 176.300 -0.002 0.000 0.989 433 D CA 1.152 55.146 54.000 -0.010 0.000 0.827 433 D CB -0.049 40.748 40.800 -0.005 0.000 0.966 433 D HN 0.256 nan 8.370 nan 0.000 0.456 434 E N 0.022 120.226 120.200 0.006 0.000 2.058 434 E HA -0.130 4.219 4.350 -0.002 0.000 0.194 434 E C 2.334 178.947 176.600 0.022 0.000 0.997 434 E CA 0.556 56.969 56.400 0.021 0.000 0.801 434 E CB -0.029 29.690 29.700 0.032 0.000 0.746 434 E HN 0.298 nan 8.360 nan 0.000 0.450 435 I N 0.775 121.344 120.570 -0.001 0.000 2.202 435 I HA -0.257 3.911 4.170 -0.002 0.000 0.242 435 I C 2.530 178.632 176.117 -0.026 0.000 1.091 435 I CA 0.858 62.149 61.300 -0.016 0.000 1.368 435 I CB -0.368 37.602 38.000 -0.051 0.000 1.058 435 I HN 0.108 nan 8.210 nan 0.000 0.410 436 A N 0.784 123.587 122.820 -0.027 0.000 1.940 436 A HA -0.194 4.124 4.320 -0.002 0.000 0.219 436 A C 2.482 180.056 177.584 -0.017 0.000 1.176 436 A CA 2.074 54.094 52.037 -0.028 0.000 0.631 436 A CB -0.670 18.314 19.000 -0.026 0.000 0.814 436 A HN 0.467 nan 8.150 nan 0.000 0.446 437 A N -0.762 122.058 122.820 -0.001 0.000 1.843 437 A HA 0.012 4.331 4.320 -0.002 0.000 0.213 437 A C 2.479 180.081 177.584 0.031 0.000 1.202 437 A CA 2.383 54.428 52.037 0.013 0.000 0.607 437 A CB -1.155 17.857 19.000 0.020 0.000 0.847 437 A HN 0.743 nan 8.150 nan 0.000 0.445 438 T N -4.714 109.875 114.554 0.059 0.000 2.976 438 T HA 0.371 4.720 4.350 -0.002 0.000 0.257 438 T C 1.584 176.327 174.700 0.072 0.000 1.051 438 T CA 1.380 63.556 62.100 0.127 0.000 1.141 438 T CB -0.123 68.874 68.868 0.215 0.000 0.881 438 T HN 1.803 nan 8.240 nan 0.000 0.461 439 G N 0.253 109.043 108.800 -0.018 0.000 2.176 439 G HA2 -0.199 3.759 3.960 -0.002 0.000 0.253 439 G HA3 -0.199 3.759 3.960 -0.002 0.000 0.253 439 G C -0.181 174.531 174.900 -0.313 0.000 0.979 439 G CA -0.006 44.985 45.100 -0.182 0.000 0.641 439 G HN 0.609 nan 8.290 nan 0.000 0.530 440 W N -0.840 120.458 121.300 -0.003 0.000 2.639 440 W HA 0.776 5.434 4.660 -0.003 0.000 0.347 440 W C -0.036 176.485 176.519 0.004 0.000 1.067 440 W CA -1.231 56.118 57.345 0.007 0.000 1.218 440 W CB 1.637 31.106 29.460 0.014 0.000 1.393 440 W HN 0.264 nan 8.180 nan 0.000 0.557 441 L N 2.758 124.177 121.223 0.327 0.000 2.410 441 L HA 0.432 4.771 4.340 -0.002 0.000 0.270 441 L C -0.824 176.170 176.870 0.207 0.000 0.983 441 L CA -0.476 54.477 54.840 0.189 0.000 0.822 441 L CB 1.441 43.554 42.059 0.091 0.000 1.285 441 L HN 0.256 nan 8.230 nan 0.000 0.409 442 D N 2.137 122.630 120.400 0.155 0.000 2.316 442 D HA 0.124 4.763 4.640 -0.002 0.000 0.245 442 D C 1.031 177.399 176.300 0.114 0.000 1.171 442 D CA 0.323 54.409 54.000 0.143 0.000 0.856 442 D CB 1.640 42.528 40.800 0.146 0.000 1.090 442 D HN 0.743 nan 8.370 nan 0.000 0.476 443 T N 0.879 115.505 114.554 0.121 0.000 3.055 443 T HA 0.134 4.482 4.350 -0.002 0.000 0.265 443 T C 1.540 176.283 174.700 0.072 0.000 1.111 443 T CA 0.581 62.747 62.100 0.110 0.000 1.118 443 T CB -0.191 68.776 68.868 0.166 0.000 0.909 443 T HN 0.644 nan 8.240 nan 0.000 0.501 444 G N 1.184 109.991 108.800 0.012 0.000 2.143 444 G HA2 -0.174 3.784 3.960 -0.002 0.000 0.248 444 G HA3 -0.174 3.784 3.960 -0.002 0.000 0.248 444 G C -0.530 174.337 174.900 -0.054 0.000 0.991 444 G CA 0.077 45.134 45.100 -0.072 0.000 0.689 444 G HN 0.614 nan 8.290 nan 0.000 0.522 445 D N -0.089 120.316 120.400 0.009 0.000 2.185 445 D HA 0.612 5.251 4.640 -0.002 0.000 0.247 445 D C 0.701 177.011 176.300 0.018 0.000 1.027 445 D CA -0.389 53.633 54.000 0.037 0.000 0.861 445 D CB 1.538 42.406 40.800 0.114 0.000 1.202 445 D HN 0.199 nan 8.370 nan 0.000 0.453 446 L N 1.133 122.383 121.223 0.045 0.000 2.334 446 L HA 0.729 5.068 4.340 -0.002 0.000 0.277 446 L C 1.023 177.931 176.870 0.063 0.000 1.075 446 L CA -0.187 54.715 54.840 0.102 0.000 0.804 446 L CB 1.464 43.641 42.059 0.197 0.000 1.174 446 L HN 0.486 nan 8.230 nan 0.000 0.438 447 G N 1.268 110.108 108.800 0.067 0.000 2.489 447 G HA2 0.565 4.523 3.960 -0.002 0.000 0.305 447 G HA3 0.565 4.523 3.960 -0.002 0.000 0.305 447 G C -2.167 172.812 174.900 0.132 0.000 1.311 447 G CA -0.391 44.703 45.100 -0.009 0.000 0.813 447 G HN 0.538 nan 8.290 nan 0.000 0.480 448 Y N -2.057 118.218 120.300 -0.042 0.000 2.656 448 Y HA 0.808 5.356 4.550 -0.003 0.000 0.334 448 Y C -1.671 174.275 175.900 0.076 0.000 1.179 448 Y CA -1.702 56.400 58.100 0.002 0.000 1.050 448 Y CB 0.960 39.402 38.460 -0.030 0.000 1.308 448 Y HN 0.538 nan 8.280 nan 0.000 0.456 449 L N 3.240 124.562 121.223 0.166 0.000 2.344 449 L HA 0.596 4.934 4.340 -0.002 0.000 0.272 449 L C -0.667 176.375 176.870 0.286 0.000 1.035 449 L CA -1.057 53.861 54.840 0.130 0.000 0.807 449 L CB 1.568 43.674 42.059 0.079 0.000 1.237 449 L HN 0.833 nan 8.230 nan 0.000 0.442 450 L N 2.321 123.729 121.223 0.308 0.000 2.476 450 L HA 0.296 4.635 4.340 -0.002 0.000 0.269 450 L C -0.783 176.249 176.870 0.270 0.000 0.965 450 L CA -0.454 54.575 54.840 0.314 0.000 0.845 450 L CB 1.732 44.028 42.059 0.396 0.000 1.259 450 L HN 0.664 nan 8.230 nan 0.000 0.403 451 D N 3.957 124.448 120.400 0.152 0.000 2.692 451 D HA -0.211 4.427 4.640 -0.002 0.000 0.233 451 D C 1.127 177.362 176.300 -0.108 0.000 1.172 451 D CA 1.415 55.454 54.000 0.065 0.000 0.636 451 D CB -0.856 40.030 40.800 0.143 0.000 1.028 451 D HN 1.120 nan 8.370 nan 0.000 0.419 452 G N -1.445 107.308 108.800 -0.080 0.000 2.184 452 G HA2 -0.388 3.570 3.960 -0.002 0.000 0.264 452 G HA3 -0.388 3.570 3.960 -0.002 0.000 0.264 452 G C 0.127 174.886 174.900 -0.234 0.000 0.975 452 G CA 0.550 45.544 45.100 -0.176 0.000 0.642 452 G HN 0.460 nan 8.290 nan 0.000 0.536 453 Y N -0.615 119.670 120.300 -0.024 0.000 2.299 453 Y HA 0.641 5.189 4.550 -0.002 0.000 0.326 453 Y C 0.582 176.314 175.900 -0.281 0.000 1.164 453 Y CA -1.166 56.841 58.100 -0.155 0.000 1.234 453 Y CB 1.308 39.651 38.460 -0.196 0.000 1.219 453 Y HN 0.203 nan 8.280 nan 0.000 0.497 454 L N 4.023 125.121 121.223 -0.208 0.000 2.292 454 L HA 0.375 4.714 4.340 -0.002 0.000 0.284 454 L C -1.641 174.826 176.870 -0.672 0.000 1.065 454 L CA -0.676 53.965 54.840 -0.332 0.000 0.806 454 L CB 0.004 41.932 42.059 -0.218 0.000 1.175 454 L HN 0.465 nan 8.230 nan 0.000 0.431 455 Y N 4.526 124.496 120.300 -0.549 0.000 2.388 455 Y HA 0.456 5.005 4.550 -0.003 0.000 0.328 455 Y C -0.195 175.366 175.900 -0.565 0.000 0.963 455 Y CA -0.836 56.880 58.100 -0.639 0.000 1.240 455 Y CB 1.532 39.304 38.460 -1.146 0.000 1.118 455 Y HN 0.278 nan 8.280 nan 0.000 0.484 456 V N 3.195 122.934 119.914 -0.292 0.000 2.432 456 V HA 0.090 4.209 4.120 -0.002 0.000 0.271 456 V C 0.887 176.911 176.094 -0.116 0.000 1.046 456 V CA 0.228 62.360 62.300 -0.280 0.000 0.945 456 V CB 1.001 32.589 31.823 -0.391 0.000 0.992 456 V HN 0.975 nan 8.190 nan 0.000 0.471 457 T N 0.912 115.397 114.554 -0.114 0.000 3.023 457 T HA 0.524 4.873 4.350 -0.002 0.000 0.249 457 T C 0.772 175.703 174.700 0.385 0.000 1.050 457 T CA 0.557 62.637 62.100 -0.033 0.000 1.088 457 T CB 0.599 69.273 68.868 -0.324 0.000 0.946 457 T HN 1.287 nan 8.240 nan 0.000 0.480 458 G N 0.443 109.425 108.800 0.304 0.000 2.343 458 G HA2 0.379 4.338 3.960 -0.002 0.000 0.289 458 G HA3 0.379 4.338 3.960 -0.002 0.000 0.289 458 G C -1.853 173.136 174.900 0.148 0.000 1.295 458 G CA -1.294 43.975 45.100 0.281 0.000 0.869 458 G HN 0.346 nan 8.290 nan 0.000 0.522 459 R N -0.145 120.407 120.500 0.086 0.000 2.404 459 R HA 0.477 4.816 4.340 -0.002 0.000 0.291 459 R C 1.532 177.800 176.300 -0.053 0.000 1.025 459 R CA -0.651 55.462 56.100 0.022 0.000 0.991 459 R CB 1.400 31.715 30.300 0.024 0.000 1.053 459 R HN 0.462 nan 8.270 nan 0.000 0.479 460 I N 2.032 122.547 120.570 -0.091 0.000 2.163 460 I HA -0.358 3.810 4.170 -0.002 0.000 0.243 460 I C 2.389 178.430 176.117 -0.127 0.000 1.085 460 I CA 1.506 62.719 61.300 -0.145 0.000 1.347 460 I CB -0.328 37.540 38.000 -0.221 0.000 1.044 460 I HN 0.633 nan 8.210 nan 0.000 0.408 461 K N 0.926 121.270 120.400 -0.093 0.000 2.074 461 K HA -0.238 4.081 4.320 -0.002 0.000 0.209 461 K C 1.572 178.126 176.600 -0.077 0.000 1.048 461 K CA 2.040 58.282 56.287 -0.075 0.000 0.926 461 K CB -0.028 32.441 32.500 -0.051 0.000 0.713 461 K HN 0.282 nan 8.250 nan 0.000 0.444 462 D N 0.261 120.618 120.400 -0.072 0.000 2.277 462 D HA -0.066 4.572 4.640 -0.002 0.000 0.208 462 D C 0.277 176.502 176.300 -0.125 0.000 0.962 462 D CA 0.167 54.130 54.000 -0.062 0.000 0.865 462 D CB -0.118 40.672 40.800 -0.017 0.000 0.939 462 D HN 0.086 nan 8.370 nan 0.000 0.510 463 L N 1.359 122.452 121.223 -0.217 0.000 2.499 463 L HA 0.055 4.394 4.340 -0.002 0.000 0.273 463 L C -0.106 176.607 176.870 -0.262 0.000 1.195 463 L CA 0.190 54.805 54.840 -0.375 0.000 0.882 463 L CB 0.237 42.002 42.059 -0.491 0.000 1.133 463 L HN -0.114 nan 8.230 nan 0.000 0.483 464 I N 6.962 127.371 120.570 -0.268 0.000 2.308 464 I HA 0.168 4.336 4.170 -0.002 0.000 0.293 464 I C -0.298 175.708 176.117 -0.184 0.000 1.078 464 I CA 0.177 61.371 61.300 -0.176 0.000 1.292 464 I CB 0.047 37.956 38.000 -0.150 0.000 1.423 464 I HN 0.478 nan 8.210 nan 0.000 0.493 465 I N 8.267 128.752 120.570 -0.142 0.000 2.307 465 I HA 0.390 4.558 4.170 -0.002 0.000 0.289 465 I C 0.349 176.414 176.117 -0.087 0.000 1.021 465 I CA -0.314 60.912 61.300 -0.123 0.000 1.224 465 I CB 0.396 38.332 38.000 -0.107 0.000 1.376 465 I HN 0.468 nan 8.210 nan 0.000 0.470 466 I N 1.942 122.460 120.570 -0.085 0.000 3.436 466 I HA 0.589 4.758 4.170 -0.002 0.000 0.296 466 I C -0.008 176.082 176.117 -0.045 0.000 1.143 466 I CA -1.462 59.802 61.300 -0.060 0.000 1.009 466 I CB 1.062 39.027 38.000 -0.058 0.000 1.301 466 I HN 0.386 nan 8.210 nan 0.000 0.503 467 R N 1.313 121.800 120.500 -0.022 0.000 2.483 467 R HA 0.190 4.528 4.340 -0.002 0.000 0.329 467 R C 0.964 177.268 176.300 0.006 0.000 0.961 467 R CA 1.195 57.294 56.100 -0.002 0.000 1.041 467 R CB -0.294 30.015 30.300 0.015 0.000 0.930 467 R HN 1.062 nan 8.270 nan 0.000 0.413 468 G N 2.521 111.325 108.800 0.007 0.000 2.196 468 G HA2 -0.381 3.577 3.960 -0.002 0.000 0.268 468 G HA3 -0.381 3.577 3.960 -0.002 0.000 0.268 468 G C -0.184 174.710 174.900 -0.011 0.000 0.975 468 G CA 0.997 46.118 45.100 0.035 0.000 0.648 468 G HN 0.646 nan 8.290 nan 0.000 0.538 469 R N -1.156 119.270 120.500 -0.123 0.000 2.643 469 R HA 0.644 4.983 4.340 -0.002 0.000 0.269 469 R C -1.046 175.134 176.300 -0.199 0.000 1.037 469 R CA -0.997 54.933 56.100 -0.283 0.000 0.894 469 R CB 0.404 30.164 30.300 -0.901 0.000 1.238 469 R HN 0.038 nan 8.270 nan 0.000 0.459 470 N N 2.379 120.990 118.700 -0.148 0.000 2.430 470 N HA 0.495 5.234 4.740 -0.002 0.000 0.292 470 N C -0.618 174.860 175.510 -0.053 0.000 1.051 470 N CA -0.450 52.504 53.050 -0.159 0.000 0.917 470 N CB 1.807 40.145 38.487 -0.250 0.000 1.164 470 N HN 0.536 nan 8.380 nan 0.000 0.484 471 I N 0.496 121.004 120.570 -0.103 0.000 2.465 471 I HA 0.290 4.458 4.170 -0.002 0.000 0.291 471 I C -0.138 175.991 176.117 0.020 0.000 1.014 471 I CA -0.819 60.536 61.300 0.091 0.000 1.093 471 I CB 1.997 39.996 38.000 -0.001 0.000 1.267 471 I HN 0.275 nan 8.210 nan 0.000 0.431 472 W N 7.477 128.796 121.300 0.033 0.000 2.485 472 W HA 0.163 4.822 4.660 -0.003 0.000 0.315 472 W C -1.402 175.116 176.519 -0.002 0.000 1.304 472 W CA -1.333 56.042 57.345 0.050 0.000 1.345 472 W CB 0.805 30.345 29.460 0.134 0.000 1.368 472 W HN 0.382 nan 8.180 nan 0.000 0.497 473 P HA -0.333 nan 4.420 nan 0.000 0.218 473 P C 1.524 178.864 177.300 0.067 0.000 1.150 473 P CA 2.114 65.226 63.100 0.019 0.000 0.841 473 P CB 0.079 31.796 31.700 0.027 0.000 0.784 474 Q N -0.420 119.477 119.800 0.161 0.000 2.291 474 Q HA -0.147 4.192 4.340 -0.002 0.000 0.205 474 Q C 1.151 177.256 176.000 0.175 0.000 0.970 474 Q CA 1.375 57.282 55.803 0.174 0.000 0.876 474 Q CB -0.921 27.942 28.738 0.209 0.000 0.935 474 Q HN 0.198 nan 8.270 nan 0.000 0.455 475 D N 1.210 121.713 120.400 0.171 0.000 2.183 475 D HA 0.034 4.673 4.640 -0.002 0.000 0.203 475 D C 2.017 178.401 176.300 0.141 0.000 0.969 475 D CA 0.761 54.880 54.000 0.199 0.000 0.842 475 D CB 0.021 41.016 40.800 0.326 0.000 0.957 475 D HN 0.319 nan 8.370 nan 0.000 0.484 476 I N 0.633 121.120 120.570 -0.138 0.000 2.339 476 I HA -0.147 4.021 4.170 -0.002 0.000 0.245 476 I C 1.989 178.101 176.117 -0.009 0.000 1.096 476 I CA 0.749 61.898 61.300 -0.251 0.000 1.408 476 I CB -0.103 37.656 38.000 -0.401 0.000 1.092 476 I HN -0.085 nan 8.210 nan 0.000 0.423 477 E N 0.279 120.498 120.200 0.032 0.000 2.160 477 E HA -0.289 4.060 4.350 -0.002 0.000 0.195 477 E C 1.965 178.634 176.600 0.116 0.000 0.991 477 E CA 1.326 57.764 56.400 0.064 0.000 0.810 477 E CB -0.262 29.486 29.700 0.080 0.000 0.742 477 E HN 0.467 nan 8.360 nan 0.000 0.466 478 Y N 1.320 121.654 120.300 0.056 0.000 2.114 478 Y HA -0.276 4.273 4.550 -0.002 0.000 0.282 478 Y C 1.885 177.826 175.900 0.068 0.000 1.165 478 Y CA 1.670 59.813 58.100 0.072 0.000 1.148 478 Y CB -0.149 38.366 38.460 0.091 0.000 0.972 478 Y HN -0.026 nan 8.280 nan 0.000 0.504 479 I N 0.072 120.746 120.570 0.174 0.000 2.264 479 I HA -0.369 3.799 4.170 -0.002 0.000 0.248 479 I C 2.644 178.741 176.117 -0.034 0.000 1.111 479 I CA 1.265 62.611 61.300 0.075 0.000 1.382 479 I CB -0.749 37.346 38.000 0.158 0.000 1.060 479 I HN 0.371 nan 8.210 nan 0.000 0.418 480 A N 0.622 123.429 122.820 -0.023 0.000 1.930 480 A HA -0.183 4.136 4.320 -0.002 0.000 0.217 480 A C 2.062 179.597 177.584 -0.080 0.000 1.175 480 A CA 1.364 53.377 52.037 -0.041 0.000 0.627 480 A CB -0.521 18.466 19.000 -0.022 0.000 0.815 480 A HN 0.487 nan 8.150 nan 0.000 0.443 481 E N -0.001 120.133 120.200 -0.109 0.000 2.516 481 E HA -0.102 4.247 4.350 -0.002 0.000 0.199 481 E C 1.555 178.044 176.600 -0.184 0.000 1.069 481 E CA 0.328 56.654 56.400 -0.124 0.000 0.876 481 E CB -0.003 29.647 29.700 -0.084 0.000 0.843 481 E HN 0.544 nan 8.360 nan 0.000 0.530 482 Q N 0.635 120.301 119.800 -0.224 0.000 2.245 482 Q HA -0.011 4.327 4.340 -0.002 0.000 0.201 482 Q C 0.457 176.393 176.000 -0.107 0.000 0.955 482 Q CA 0.755 56.442 55.803 -0.193 0.000 0.870 482 Q CB 0.165 28.794 28.738 -0.181 0.000 0.945 482 Q HN 0.298 nan 8.270 nan 0.000 0.461 483 E N 1.287 121.430 120.200 -0.095 0.000 2.398 483 E HA 0.012 4.361 4.350 -0.002 0.000 0.263 483 E C -1.628 174.917 176.600 -0.091 0.000 1.046 483 E CA -1.686 54.669 56.400 -0.075 0.000 0.908 483 E CB 0.346 30.005 29.700 -0.068 0.000 0.963 483 E HN -0.011 nan 8.360 nan 0.000 0.431 484 P HA -0.106 nan 4.420 nan 0.000 0.218 484 P C 0.589 177.808 177.300 -0.135 0.000 1.149 484 P CA 1.182 64.243 63.100 -0.066 0.000 0.817 484 P CB 0.378 32.058 31.700 -0.033 0.000 0.785 485 E N -0.662 119.449 120.200 -0.149 0.000 2.216 485 E HA 0.029 4.377 4.350 -0.002 0.000 0.192 485 E C 0.669 177.034 176.600 -0.391 0.000 0.988 485 E CA 0.368 56.647 56.400 -0.202 0.000 0.834 485 E CB -0.337 29.301 29.700 -0.103 0.000 0.772 485 E HN 0.283 nan 8.360 nan 0.000 0.479 486 I N 2.052 122.431 120.570 -0.319 0.000 2.365 486 I HA 0.149 4.318 4.170 -0.002 0.000 0.291 486 I C 0.379 176.279 176.117 -0.362 0.000 1.004 486 I CA -0.516 60.604 61.300 -0.300 0.000 1.311 486 I CB 0.604 38.524 38.000 -0.133 0.000 1.401 486 I HN 0.091 nan 8.210 nan 0.000 0.491 487 H N 3.271 122.349 119.070 0.013 0.000 2.693 487 H HA 0.322 4.877 4.556 -0.003 0.000 0.348 487 H C -0.374 174.977 175.328 0.038 0.000 1.222 487 H CA -0.943 55.120 56.048 0.026 0.000 1.270 487 H CB 1.553 31.333 29.762 0.030 0.000 1.798 487 H HN 0.395 nan 8.280 nan 0.000 0.592 488 S N -0.441 115.387 115.700 0.213 0.000 2.510 488 S HA 0.334 4.802 4.470 -0.002 0.000 0.279 488 S C 1.125 175.806 174.600 0.136 0.000 1.284 488 S CA 0.801 59.099 58.200 0.163 0.000 1.059 488 S CB -0.289 63.026 63.200 0.190 0.000 0.901 488 S HN 0.916 nan 8.310 nan 0.000 0.491 489 G N 4.683 113.550 108.800 0.110 0.000 2.254 489 G HA2 -0.190 3.768 3.960 -0.002 0.000 0.225 489 G HA3 -0.190 3.768 3.960 -0.002 0.000 0.225 489 G C 0.570 175.514 174.900 0.074 0.000 1.003 489 G CA 0.305 45.452 45.100 0.078 0.000 0.622 489 G HN 0.641 nan 8.290 nan 0.000 0.507 490 D N 1.132 121.584 120.400 0.085 0.000 2.264 490 D HA 0.370 5.008 4.640 -0.002 0.000 0.208 490 D C 1.448 177.784 176.300 0.060 0.000 0.966 490 D CA 1.508 55.552 54.000 0.074 0.000 0.864 490 D CB 0.053 40.893 40.800 0.066 0.000 0.933 490 D HN 0.932 nan 8.370 nan 0.000 0.499 491 A N 0.345 123.201 122.820 0.060 0.000 2.331 491 A HA 0.655 4.974 4.320 -0.002 0.000 0.320 491 A C -0.517 177.107 177.584 0.066 0.000 1.138 491 A CA -0.531 51.536 52.037 0.049 0.000 0.790 491 A CB 0.974 19.991 19.000 0.029 0.000 1.206 491 A HN 0.031 nan 8.150 nan 0.000 0.470 492 I N 1.721 122.334 120.570 0.073 0.000 2.465 492 I HA 0.621 4.790 4.170 -0.002 0.000 0.291 492 I C 0.306 176.470 176.117 0.079 0.000 1.014 492 I CA -0.465 60.900 61.300 0.110 0.000 1.093 492 I CB 2.192 40.296 38.000 0.173 0.000 1.267 492 I HN 0.693 nan 8.210 nan 0.000 0.431 493 A N 6.533 129.394 122.820 0.068 0.000 2.342 493 A HA 0.973 5.291 4.320 -0.002 0.000 0.323 493 A C -0.968 176.654 177.584 0.063 0.000 1.125 493 A CA -0.378 51.625 52.037 -0.056 0.000 0.785 493 A CB 0.985 19.925 19.000 -0.100 0.000 1.221 493 A HN 0.682 nan 8.150 nan 0.000 0.463 494 F N -0.049 119.820 119.950 -0.136 0.000 2.741 494 F HA 0.685 5.210 4.527 -0.003 0.000 0.313 494 F C -1.220 174.472 175.800 -0.180 0.000 1.153 494 F CA -1.277 56.635 58.000 -0.147 0.000 0.931 494 F CB 1.219 40.139 39.000 -0.133 0.000 1.335 494 F HN 0.542 nan 8.300 nan 0.000 0.460 495 V N 1.535 121.474 119.914 0.043 0.000 2.435 495 V HA 0.550 4.669 4.120 -0.002 0.000 0.290 495 V C -0.084 176.034 176.094 0.040 0.000 1.030 495 V CA 0.026 62.288 62.300 -0.064 0.000 0.881 495 V CB 1.387 33.168 31.823 -0.071 0.000 0.983 495 V HN 1.118 nan 8.190 nan 0.000 0.445 496 T N 4.962 119.479 114.554 -0.061 0.000 2.766 496 T HA 0.409 4.757 4.350 -0.002 0.000 0.295 496 T C 1.299 175.981 174.700 -0.030 0.000 1.024 496 T CA 0.373 62.462 62.100 -0.019 0.000 1.018 496 T CB 1.314 70.121 68.868 -0.103 0.000 1.002 496 T HN 1.129 nan 8.240 nan 0.000 0.532 497 A N 1.789 124.590 122.820 -0.031 0.000 2.121 497 A HA -0.002 4.317 4.320 -0.002 0.000 0.218 497 A C 1.867 179.425 177.584 -0.044 0.000 1.154 497 A CA 1.079 53.098 52.037 -0.031 0.000 0.679 497 A CB -0.384 18.607 19.000 -0.015 0.000 0.795 497 A HN 0.789 nan 8.150 nan 0.000 0.458 498 Q N -0.475 119.275 119.800 -0.083 0.000 2.322 498 Q HA 0.180 4.519 4.340 -0.002 0.000 0.203 498 Q C -0.128 175.848 176.000 -0.039 0.000 0.923 498 Q CA 0.301 56.071 55.803 -0.055 0.000 0.949 498 Q CB -0.092 28.601 28.738 -0.075 0.000 1.039 498 Q HN 0.675 nan 8.270 nan 0.000 0.496 499 E N -0.063 120.109 120.200 -0.047 0.000 2.868 499 E HA -0.180 4.169 4.350 -0.002 0.000 0.278 499 E C -0.814 175.750 176.600 -0.060 0.000 1.009 499 E CA 0.372 56.744 56.400 -0.046 0.000 0.856 499 E CB -0.499 29.184 29.700 -0.028 0.000 1.428 499 E HN 0.209 nan 8.360 nan 0.000 0.423 500 K N 0.629 120.979 120.400 -0.082 0.000 2.213 500 K HA 0.412 4.730 4.320 -0.002 0.000 0.270 500 K C 0.281 176.773 176.600 -0.179 0.000 1.002 500 K CA -0.504 55.723 56.287 -0.099 0.000 0.868 500 K CB 1.172 33.629 32.500 -0.071 0.000 1.093 500 K HN 0.115 nan 8.250 nan 0.000 0.454 501 I N 4.559 125.018 120.570 -0.184 0.000 2.379 501 I HA 0.123 4.291 4.170 -0.002 0.000 0.290 501 I C 0.036 175.932 176.117 -0.368 0.000 1.063 501 I CA -0.549 60.590 61.300 -0.269 0.000 1.351 501 I CB 0.314 38.192 38.000 -0.203 0.000 1.410 501 I HN 0.320 nan 8.210 nan 0.000 0.505 502 I N 7.449 127.634 120.570 -0.643 0.000 2.412 502 I HA 0.266 4.435 4.170 -0.002 0.000 0.296 502 I C -0.479 175.247 176.117 -0.652 0.000 0.987 502 I CA -0.493 60.383 61.300 -0.706 0.000 1.180 502 I CB 1.699 39.050 38.000 -1.082 0.000 1.340 502 I HN 0.349 nan 8.210 nan 0.000 0.455 503 L N 6.667 127.672 121.223 -0.362 0.000 2.316 503 L HA 0.463 4.801 4.340 -0.002 0.000 0.280 503 L C -0.729 176.063 176.870 -0.129 0.000 1.006 503 L CA -0.009 54.693 54.840 -0.230 0.000 0.836 503 L CB 0.901 42.873 42.059 -0.146 0.000 1.221 503 L HN 0.543 nan 8.230 nan 0.000 0.418 504 Q N 6.029 125.790 119.800 -0.065 0.000 2.243 504 Q HA 0.578 4.916 4.340 -0.002 0.000 0.252 504 Q C -1.092 174.930 176.000 0.037 0.000 0.909 504 Q CA -0.343 55.477 55.803 0.029 0.000 0.922 504 Q CB 2.395 31.208 28.738 0.125 0.000 1.215 504 Q HN 0.622 nan 8.270 nan 0.000 0.427 505 I N 2.709 123.299 120.570 0.035 0.000 2.468 505 I HA 0.143 4.312 4.170 -0.002 0.000 0.285 505 I C -0.330 175.811 176.117 0.040 0.000 1.039 505 I CA -0.826 60.493 61.300 0.031 0.000 1.074 505 I CB 1.826 39.831 38.000 0.010 0.000 1.228 505 I HN 0.564 nan 8.210 nan 0.000 0.436 506 Q N 6.240 126.071 119.800 0.051 0.000 2.274 506 Q HA 0.650 4.988 4.340 -0.002 0.000 0.256 506 Q C -0.706 175.322 176.000 0.048 0.000 0.927 506 Q CA -0.595 55.242 55.803 0.057 0.000 0.939 506 Q CB 1.831 30.616 28.738 0.077 0.000 1.201 506 Q HN 0.779 nan 8.270 nan 0.000 0.426 507 C N 0.648 119.972 119.300 0.040 0.000 3.288 507 C HA 0.592 5.050 4.460 -0.002 0.000 0.318 507 C C 0.116 175.124 174.990 0.029 0.000 1.356 507 C CA -1.028 58.005 59.018 0.025 0.000 1.359 507 C CB 1.690 29.430 27.740 -0.000 0.000 1.688 507 C HN 1.065 nan 8.230 nan 0.000 0.467 508 R N 0.273 120.787 120.500 0.024 0.000 2.515 508 R HA 0.370 4.709 4.340 -0.002 0.000 0.294 508 R C -0.376 175.933 176.300 0.015 0.000 1.021 508 R CA -0.140 55.976 56.100 0.026 0.000 1.081 508 R CB -0.086 30.234 30.300 0.035 0.000 1.263 508 R HN 0.677 nan 8.270 nan 0.000 0.557 509 I N 1.172 121.746 120.570 0.008 0.000 2.406 509 I HA -0.036 4.132 4.170 -0.002 0.000 0.293 509 I C 0.905 177.027 176.117 0.009 0.000 1.101 509 I CA 0.279 61.581 61.300 0.004 0.000 1.334 509 I CB 1.451 39.450 38.000 -0.002 0.000 1.421 509 I HN 0.161 nan 8.210 nan 0.000 0.513 510 S N 2.888 118.593 115.700 0.009 0.000 2.404 510 S HA -0.068 4.401 4.470 -0.002 0.000 0.223 510 S C 0.672 175.276 174.600 0.008 0.000 1.040 510 S CA 0.043 58.248 58.200 0.009 0.000 0.957 510 S CB -0.144 63.062 63.200 0.010 0.000 0.826 510 S HN 0.751 nan 8.310 nan 0.000 0.491 511 D N 2.135 122.539 120.400 0.006 0.000 2.502 511 D HA -0.035 4.604 4.640 -0.002 0.000 0.249 511 D C 0.879 177.182 176.300 0.006 0.000 1.188 511 D CA 0.190 54.193 54.000 0.005 0.000 0.890 511 D CB 0.785 41.587 40.800 0.003 0.000 1.140 511 D HN 0.101 nan 8.370 nan 0.000 0.505 512 E N 3.433 123.636 120.200 0.005 0.000 2.152 512 E HA -0.173 4.176 4.350 -0.002 0.000 0.192 512 E C 1.524 178.127 176.600 0.005 0.000 0.983 512 E CA 1.178 57.581 56.400 0.006 0.000 0.818 512 E CB -0.056 29.647 29.700 0.006 0.000 0.758 512 E HN 0.703 nan 8.360 nan 0.000 0.467 513 E N 0.118 120.320 120.200 0.003 0.000 2.051 513 E HA -0.286 4.063 4.350 -0.002 0.000 0.192 513 E C 2.122 178.724 176.600 0.004 0.000 0.991 513 E CA 1.356 57.757 56.400 0.001 0.000 0.799 513 E CB -0.109 29.590 29.700 -0.001 0.000 0.748 513 E HN 0.076 nan 8.360 nan 0.000 0.449 514 R N 0.871 121.374 120.500 0.005 0.000 2.075 514 R HA -0.077 4.261 4.340 -0.002 0.000 0.232 514 R C 2.367 178.674 176.300 0.012 0.000 1.126 514 R CA 1.651 57.756 56.100 0.007 0.000 0.963 514 R CB -0.256 30.046 30.300 0.004 0.000 0.858 514 R HN 0.115 nan 8.270 nan 0.000 0.435 515 R N -0.678 119.829 120.500 0.011 0.000 2.097 515 R HA -0.080 4.259 4.340 -0.002 0.000 0.236 515 R C 2.416 178.730 176.300 0.024 0.000 1.135 515 R CA 1.688 57.798 56.100 0.015 0.000 0.934 515 R CB -1.048 29.261 30.300 0.015 0.000 0.846 515 R HN 0.469 nan 8.270 nan 0.000 0.431 516 G N 0.886 109.700 108.800 0.023 0.000 2.442 516 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.219 516 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.219 516 G C 1.355 176.285 174.900 0.049 0.000 1.141 516 G CA 0.885 46.003 45.100 0.031 0.000 0.763 516 G HN 0.454 nan 8.290 nan 0.000 0.554 517 Q N -0.112 119.709 119.800 0.036 0.000 2.050 517 Q HA -0.064 4.274 4.340 -0.002 0.000 0.202 517 Q C 2.447 178.497 176.000 0.083 0.000 0.980 517 Q CA 1.574 57.407 55.803 0.051 0.000 0.840 517 Q CB -0.311 28.443 28.738 0.027 0.000 0.898 517 Q HN 0.506 nan 8.270 nan 0.000 0.424 518 L N -0.018 121.235 121.223 0.050 0.000 2.156 518 L HA -0.063 4.275 4.340 -0.002 0.000 0.208 518 L C 2.206 179.099 176.870 0.039 0.000 1.095 518 L CA 0.829 55.691 54.840 0.037 0.000 0.770 518 L CB -0.127 41.940 42.059 0.013 0.000 0.914 518 L HN 0.338 nan 8.230 nan 0.000 0.439 519 I N -0.194 120.406 120.570 0.049 0.000 2.179 519 I HA -0.356 3.812 4.170 -0.002 0.000 0.242 519 I C 2.535 178.688 176.117 0.060 0.000 1.088 519 I CA 1.818 63.145 61.300 0.045 0.000 1.357 519 I CB -0.416 37.614 38.000 0.051 0.000 1.051 519 I HN 0.459 nan 8.210 nan 0.000 0.409 520 H N 0.908 119.981 119.070 0.005 0.000 2.357 520 H HA -0.078 4.476 4.556 -0.003 0.000 0.301 520 H C 2.130 177.463 175.328 0.009 0.000 1.082 520 H CA 1.664 57.716 56.048 0.007 0.000 1.342 520 H CB 0.032 29.799 29.762 0.007 0.000 1.389 520 H HN 0.274 nan 8.280 nan 0.000 0.511 521 A N 0.534 123.354 122.820 0.001 0.000 1.898 521 A HA -0.082 4.237 4.320 -0.002 0.000 0.216 521 A C 2.299 179.838 177.584 -0.076 0.000 1.181 521 A CA 1.437 53.447 52.037 -0.046 0.000 0.620 521 A CB -0.755 18.275 19.000 0.049 0.000 0.819 521 A HN 0.442 nan 8.150 nan 0.000 0.442 522 L N -0.394 120.804 121.223 -0.042 0.000 2.027 522 L HA -0.028 4.311 4.340 -0.002 0.000 0.206 522 L C 2.886 179.730 176.870 -0.044 0.000 1.074 522 L CA 1.832 56.654 54.840 -0.030 0.000 0.745 522 L CB -1.054 40.994 42.059 -0.018 0.000 0.898 522 L HN 0.386 nan 8.230 nan 0.000 0.433 523 A N -0.647 122.131 122.820 -0.070 0.000 1.873 523 A HA -0.243 4.075 4.320 -0.002 0.000 0.218 523 A C 2.467 180.001 177.584 -0.082 0.000 1.193 523 A CA 2.339 54.333 52.037 -0.072 0.000 0.629 523 A CB -1.213 17.740 19.000 -0.079 0.000 0.826 523 A HN 0.481 nan 8.150 nan 0.000 0.447 524 A N -0.748 121.977 122.820 -0.159 0.000 1.865 524 A HA -0.213 4.105 4.320 -0.002 0.000 0.217 524 A C 2.281 179.836 177.584 -0.049 0.000 1.191 524 A CA 1.927 53.884 52.037 -0.134 0.000 0.623 524 A CB -0.553 18.311 19.000 -0.227 0.000 0.826 524 A HN 0.538 nan 8.150 nan 0.000 0.444 525 R N -0.732 119.748 120.500 -0.034 0.000 2.105 525 R HA -0.068 4.270 4.340 -0.002 0.000 0.239 525 R C 1.897 178.241 176.300 0.073 0.000 1.135 525 R CA 1.640 57.750 56.100 0.017 0.000 0.967 525 R CB -0.339 29.975 30.300 0.023 0.000 0.861 525 R HN 0.614 nan 8.270 nan 0.000 0.442 526 I N -0.153 120.466 120.570 0.081 0.000 2.500 526 I HA -0.207 3.962 4.170 -0.002 0.000 0.252 526 I C 2.549 178.767 176.117 0.168 0.000 1.142 526 I CA 0.891 62.290 61.300 0.164 0.000 1.451 526 I CB -0.145 37.901 38.000 0.077 0.000 1.093 526 I HN 0.287 nan 8.210 nan 0.000 0.430 527 Q N 0.039 119.886 119.800 0.079 0.000 2.230 527 Q HA -0.169 4.169 4.340 -0.002 0.000 0.202 527 Q C 2.289 178.327 176.000 0.063 0.000 0.963 527 Q CA 1.484 57.328 55.803 0.069 0.000 0.866 527 Q CB 0.138 28.892 28.738 0.027 0.000 0.931 527 Q HN 0.444 nan 8.270 nan 0.000 0.452 528 S N 0.348 116.076 115.700 0.047 0.000 2.335 528 S HA -0.132 4.337 4.470 -0.002 0.000 0.217 528 S C 1.703 176.309 174.600 0.011 0.000 1.032 528 S CA 0.976 59.190 58.200 0.023 0.000 0.985 528 S CB -0.135 63.072 63.200 0.012 0.000 0.896 528 S HN 0.350 nan 8.310 nan 0.000 0.445 529 E N -0.455 119.758 120.200 0.021 0.000 2.110 529 E HA -0.057 4.291 4.350 -0.002 0.000 0.193 529 E C 1.330 177.757 176.600 -0.287 0.000 0.988 529 E CA 1.105 57.436 56.400 -0.115 0.000 0.804 529 E CB -0.147 29.530 29.700 -0.038 0.000 0.745 529 E HN 0.686 nan 8.360 nan 0.000 0.458 530 F N -1.328 118.643 119.950 0.035 0.000 2.752 530 F HA 0.257 4.783 4.527 -0.003 0.000 0.310 530 F C 1.369 177.200 175.800 0.051 0.000 1.097 530 F CA 0.419 58.447 58.000 0.046 0.000 1.238 530 F CB 1.176 40.198 39.000 0.037 0.000 1.061 530 F HN 0.040 nan 8.300 nan 0.000 0.591 531 G N 1.657 110.563 108.800 0.175 0.000 2.176 531 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.252 531 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.252 531 G C -0.433 174.537 174.900 0.118 0.000 1.024 531 G CA 0.368 45.543 45.100 0.124 0.000 0.755 531 G HN 0.315 nan 8.290 nan 0.000 0.507 532 V N 0.606 120.594 119.914 0.122 0.000 2.841 532 V HA 0.846 4.964 4.120 -0.002 0.000 0.310 532 V C 0.344 176.459 176.094 0.035 0.000 1.090 532 V CA 0.180 62.520 62.300 0.067 0.000 0.930 532 V CB 2.375 34.228 31.823 0.050 0.000 1.014 532 V HN 1.028 nan 8.190 nan 0.000 0.425 533 T N 3.820 118.377 114.554 0.006 0.000 2.744 533 T HA 0.844 5.192 4.350 -0.002 0.000 0.291 533 T C -0.202 174.473 174.700 -0.042 0.000 0.957 533 T CA -0.005 62.090 62.100 -0.010 0.000 1.002 533 T CB 1.317 70.183 68.868 -0.004 0.000 0.919 533 T HN 1.274 nan 8.240 nan 0.000 0.468 534 A N 2.935 125.723 122.820 -0.054 0.000 2.324 534 A HA 0.843 5.162 4.320 -0.002 0.000 0.330 534 A C 0.341 177.877 177.584 -0.080 0.000 1.165 534 A CA -1.004 50.977 52.037 -0.094 0.000 0.813 534 A CB 0.834 19.766 19.000 -0.114 0.000 1.197 534 A HN 1.376 nan 8.150 nan 0.000 0.484 535 A N 3.064 125.821 122.820 -0.105 0.000 2.316 535 A HA 0.548 4.866 4.320 -0.002 0.000 0.311 535 A C 0.016 177.557 177.584 -0.072 0.000 1.339 535 A CA -0.471 51.526 52.037 -0.066 0.000 0.960 535 A CB -0.380 18.590 19.000 -0.050 0.000 1.152 535 A HN 0.628 nan 8.150 nan 0.000 0.547 536 I N 2.242 122.788 120.570 -0.039 0.000 2.517 536 I HA 0.107 4.275 4.170 -0.002 0.000 0.285 536 I C -0.277 175.839 176.117 -0.002 0.000 1.106 536 I CA 0.112 61.395 61.300 -0.028 0.000 1.402 536 I CB 0.165 38.158 38.000 -0.011 0.000 1.399 536 I HN 0.452 nan 8.210 nan 0.000 0.535 537 D N 6.304 126.704 120.400 0.001 0.000 2.460 537 D HA 0.353 4.991 4.640 -0.002 0.000 0.232 537 D C -0.576 175.748 176.300 0.040 0.000 1.079 537 D CA -0.467 53.557 54.000 0.040 0.000 0.864 537 D CB 0.918 41.761 40.800 0.071 0.000 1.048 537 D HN 0.114 nan 8.370 nan 0.000 0.523 538 L N 3.791 125.035 121.223 0.037 0.000 2.315 538 L HA 0.349 4.687 4.340 -0.002 0.000 0.283 538 L C -0.026 176.869 176.870 0.041 0.000 1.089 538 L CA 0.122 54.982 54.840 0.033 0.000 0.833 538 L CB 0.347 42.422 42.059 0.026 0.000 1.170 538 L HN 0.277 nan 8.230 nan 0.000 0.442 539 L N 4.962 126.212 121.223 0.045 0.000 2.304 539 L HA 0.656 4.995 4.340 -0.002 0.000 0.268 539 L C -2.160 174.735 176.870 0.041 0.000 1.010 539 L CA -2.056 52.812 54.840 0.048 0.000 0.813 539 L CB 1.679 43.773 42.059 0.059 0.000 1.315 539 L HN 0.377 nan 8.230 nan 0.000 0.445 540 P HA 0.302 nan 4.420 nan 0.000 0.276 540 P C -2.694 174.637 177.300 0.051 0.000 1.244 540 P CA -1.616 61.507 63.100 0.037 0.000 0.801 540 P CB 0.299 32.013 31.700 0.024 0.000 1.006 541 P HA 0.236 nan 4.420 nan 0.000 0.290 541 P C -1.039 176.368 177.300 0.177 0.000 1.283 541 P CA -0.363 62.812 63.100 0.125 0.000 0.869 541 P CB 0.843 32.613 31.700 0.118 0.000 1.100 542 H N -0.390 118.692 119.070 0.021 0.000 2.489 542 H HA 0.379 4.934 4.556 -0.002 0.000 0.322 542 H C 0.327 175.671 175.328 0.027 0.000 1.091 542 H CA -0.793 55.270 56.048 0.024 0.000 1.291 542 H CB 0.971 30.744 29.762 0.018 0.000 1.436 542 H HN 0.412 nan 8.280 nan 0.000 0.480 543 S N 3.016 118.731 115.700 0.025 0.000 2.733 543 S HA 0.069 4.537 4.470 -0.002 0.000 0.247 543 S C 1.082 175.688 174.600 0.010 0.000 1.043 543 S CA -0.117 58.070 58.200 -0.022 0.000 1.066 543 S CB -0.125 63.081 63.200 0.010 0.000 1.045 543 S HN 0.671 nan 8.310 nan 0.000 0.586 544 I N -1.276 119.320 120.570 0.043 0.000 4.081 544 I HA 0.462 4.631 4.170 -0.002 0.000 0.333 544 I C -2.131 174.017 176.117 0.052 0.000 1.413 544 I CA -1.485 59.848 61.300 0.055 0.000 1.110 544 I CB -1.346 36.700 38.000 0.077 0.000 1.082 544 I HN -0.043 nan 8.210 nan 0.000 0.402 545 P HA -0.158 nan 4.420 nan 0.000 0.294 545 P C -0.051 177.287 177.300 0.065 0.000 1.852 545 P CA 0.755 63.900 63.100 0.075 0.000 1.597 545 P CB 0.369 32.108 31.700 0.065 0.000 0.545 546 R N -1.237 119.308 120.500 0.076 0.000 2.719 546 R HA 0.557 4.895 4.340 -0.002 0.000 0.233 546 R C 0.534 176.879 176.300 0.076 0.000 1.257 546 R CA -0.641 55.505 56.100 0.077 0.000 1.109 546 R CB -0.109 30.248 30.300 0.096 0.000 1.447 546 R HN 0.551 nan 8.270 nan 0.000 0.537 547 T N -2.737 111.865 114.554 0.080 0.000 2.814 547 T HA 0.056 4.405 4.350 -0.002 0.000 0.284 547 T C 1.171 175.942 174.700 0.118 0.000 0.998 547 T CA -0.593 61.553 62.100 0.078 0.000 0.935 547 T CB 1.155 70.060 68.868 0.062 0.000 1.167 547 T HN 0.406 nan 8.240 nan 0.000 0.545 548 S N -0.358 115.410 115.700 0.114 0.000 2.489 548 S HA -0.020 4.449 4.470 -0.002 0.000 0.228 548 S C 1.915 176.659 174.600 0.238 0.000 0.995 548 S CA 0.809 59.108 58.200 0.165 0.000 0.934 548 S CB -0.872 62.404 63.200 0.127 0.000 0.771 548 S HN 0.794 nan 8.310 nan 0.000 0.522 549 S N -0.045 115.723 115.700 0.112 0.000 2.593 549 S HA 0.375 4.843 4.470 -0.002 0.000 0.217 549 S C 1.354 175.755 174.600 -0.332 0.000 0.966 549 S CA 0.448 58.614 58.200 -0.056 0.000 0.914 549 S CB 0.057 63.244 63.200 -0.022 0.000 0.776 549 S HN 0.794 nan 8.310 nan 0.000 0.523 550 G N 1.844 110.632 108.800 -0.020 0.000 2.137 550 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.237 550 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.237 550 G C -0.173 174.784 174.900 0.096 0.000 1.002 550 G CA 0.285 45.443 45.100 0.096 0.000 0.702 550 G HN 0.836 nan 8.290 nan 0.000 0.515 551 K N -1.064 119.379 120.400 0.073 0.000 2.303 551 K HA 0.843 5.162 4.320 -0.002 0.000 0.233 551 K C -3.127 173.519 176.600 0.077 0.000 1.046 551 K CA -2.533 53.806 56.287 0.088 0.000 0.895 551 K CB 1.668 34.217 32.500 0.082 0.000 1.220 551 K HN -0.028 nan 8.250 nan 0.000 0.470 552 P HA 0.078 nan 4.420 nan 0.000 0.276 552 P C -0.874 176.458 177.300 0.054 0.000 1.253 552 P CA -0.294 62.846 63.100 0.067 0.000 0.766 552 P CB 0.911 32.658 31.700 0.079 0.000 0.845 553 A N 4.737 127.582 122.820 0.042 0.000 3.052 553 A HA 0.010 4.328 4.320 -0.002 0.000 0.266 553 A C 1.693 179.270 177.584 -0.013 0.000 1.855 553 A CA -0.025 52.022 52.037 0.017 0.000 1.473 553 A CB -0.988 18.021 19.000 0.014 0.000 1.038 553 A HN 0.439 nan 8.150 nan 0.000 0.619 554 R N 0.830 121.329 120.500 -0.001 0.000 2.080 554 R HA -0.222 4.116 4.340 -0.002 0.000 0.236 554 R C 2.419 178.632 176.300 -0.143 0.000 1.137 554 R CA 1.739 57.826 56.100 -0.021 0.000 0.943 554 R CB -0.282 30.036 30.300 0.030 0.000 0.846 554 R HN 0.671 nan 8.270 nan 0.000 0.431 555 A N 0.922 123.679 122.820 -0.105 0.000 1.972 555 A HA -0.219 4.100 4.320 -0.002 0.000 0.219 555 A C 2.024 179.510 177.584 -0.164 0.000 1.169 555 A CA 1.731 53.686 52.037 -0.138 0.000 0.635 555 A CB -0.347 18.608 19.000 -0.075 0.000 0.810 555 A HN 0.319 nan 8.150 nan 0.000 0.446 556 E N 0.493 120.626 120.200 -0.113 0.000 2.072 556 E HA -0.020 4.328 4.350 -0.002 0.000 0.191 556 E C 1.962 178.474 176.600 -0.145 0.000 0.985 556 E CA 1.621 57.967 56.400 -0.089 0.000 0.801 556 E CB -0.556 29.122 29.700 -0.036 0.000 0.750 556 E HN 0.423 nan 8.360 nan 0.000 0.452 557 A N 1.054 123.757 122.820 -0.196 0.000 1.972 557 A HA -0.206 4.112 4.320 -0.002 0.000 0.219 557 A C 2.190 179.419 177.584 -0.591 0.000 1.169 557 A CA 1.844 53.732 52.037 -0.248 0.000 0.635 557 A CB -0.634 18.279 19.000 -0.146 0.000 0.810 557 A HN 0.292 nan 8.150 nan 0.000 0.446 558 K N -0.659 119.169 120.400 -0.953 0.000 2.057 558 K HA -0.193 4.126 4.320 -0.002 0.000 0.207 558 K C 1.815 178.193 176.600 -0.370 0.000 1.049 558 K CA 1.687 57.255 56.287 -1.199 0.000 0.931 558 K CB -0.069 31.958 32.500 -0.787 0.000 0.714 558 K HN 0.221 nan 8.250 nan 0.000 0.440 559 K N 0.526 120.801 120.400 -0.209 0.000 2.076 559 K HA 0.051 4.369 4.320 -0.002 0.000 0.204 559 K C 2.037 178.635 176.600 -0.002 0.000 1.051 559 K CA 0.867 57.118 56.287 -0.059 0.000 0.949 559 K CB -0.146 32.331 32.500 -0.037 0.000 0.726 559 K HN 0.090 nan 8.250 nan 0.000 0.443 560 R N -0.716 119.772 120.500 -0.019 0.000 2.113 560 R HA -0.226 4.112 4.340 -0.002 0.000 0.244 560 R C 2.221 178.572 176.300 0.085 0.000 1.142 560 R CA 2.074 58.188 56.100 0.025 0.000 0.953 560 R CB -0.547 29.765 30.300 0.020 0.000 0.860 560 R HN 0.270 nan 8.270 nan 0.000 0.438 561 Y N 1.295 121.594 120.300 -0.001 0.000 2.145 561 Y HA -0.302 4.247 4.550 -0.003 0.000 0.286 561 Y C 2.538 178.503 175.900 0.108 0.000 1.145 561 Y CA 2.015 60.175 58.100 0.101 0.000 1.148 561 Y CB -0.330 38.274 38.460 0.240 0.000 0.981 561 Y HN 0.044 nan 8.280 nan 0.000 0.507 562 Q N 1.180 121.155 119.800 0.291 0.000 2.002 562 Q HA -0.244 4.094 4.340 -0.002 0.000 0.204 562 Q C 2.412 178.489 176.000 0.129 0.000 0.988 562 Q CA 2.707 58.622 55.803 0.187 0.000 0.843 562 Q CB -0.509 28.301 28.738 0.119 0.000 0.908 562 Q HN 0.565 nan 8.270 nan 0.000 0.420 563 K N -0.522 119.927 120.400 0.082 0.000 2.044 563 K HA -0.217 4.102 4.320 -0.002 0.000 0.210 563 K C 1.892 178.515 176.600 0.039 0.000 1.049 563 K CA 1.678 57.999 56.287 0.056 0.000 0.927 563 K CB -0.450 32.070 32.500 0.033 0.000 0.713 563 K HN 0.208 nan 8.250 nan 0.000 0.443 564 A N 0.971 123.798 122.820 0.012 0.000 1.865 564 A HA -0.218 4.101 4.320 -0.002 0.000 0.217 564 A C 2.177 179.740 177.584 -0.034 0.000 1.191 564 A CA 1.619 53.636 52.037 -0.033 0.000 0.623 564 A CB -1.153 17.799 19.000 -0.079 0.000 0.826 564 A HN 0.673 nan 8.150 nan 0.000 0.444 565 Y N 0.814 120.987 120.300 -0.211 0.000 2.333 565 Y HA -0.008 4.540 4.550 -0.003 0.000 0.290 565 Y C 2.330 178.182 175.900 -0.079 0.000 1.144 565 Y CA 0.869 58.855 58.100 -0.189 0.000 1.228 565 Y CB -0.494 37.823 38.460 -0.238 0.000 0.985 565 Y HN 0.278 nan 8.280 nan 0.000 0.542 566 A N 0.670 123.571 122.820 0.136 0.000 2.172 566 A HA 0.202 4.521 4.320 -0.002 0.000 0.216 566 A C 1.818 179.368 177.584 -0.057 0.000 1.154 566 A CA 0.752 52.816 52.037 0.046 0.000 0.701 566 A CB -1.192 17.869 19.000 0.101 0.000 0.789 566 A HN 0.550 nan 8.150 nan 0.000 0.465 567 A N 0.954 123.730 122.820 -0.073 0.000 3.074 567 A HA 0.502 4.820 4.320 -0.002 0.000 0.251 567 A C 0.777 178.280 177.584 -0.135 0.000 1.695 567 A CA 0.426 52.413 52.037 -0.082 0.000 1.343 567 A CB -1.127 17.838 19.000 -0.059 0.000 1.078 567 A HN 0.746 nan 8.150 nan 0.000 0.644 568 S N 0.000 115.592 115.700 -0.181 0.000 2.498 568 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 568 S CA 0.000 58.072 58.200 -0.213 0.000 1.107 568 S CB 0.000 62.960 63.200 -0.399 0.000 0.593 568 S HN 0.000 nan 8.310 nan 0.000 0.517