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 1rev_1_A DATA FIRST_RESID 4 DATA SEQUENCE PIETVPVKLK PGMDGPKVKQ WPLTEEKIKA LVEICTEMEK EGKISKIGPE DATA SEQUENCE NPYNTPVFAI KKKDSTKWRK LVDFRELNKR TQDFWEVQLG IPHPAGLKKK DATA SEQUENCE KSVTVLDVGD AYFSVPLDED FRKYTAFTIP SINNETPGIR YQYNVLPQGW DATA SEQUENCE KGSPAIFQSS MTKILEPFRK QNPDIVIYQY MDDLYVGSDL EIGQHRTKIE DATA SEQUENCE ELRQHLLRWG LTTPDKKHQK EPPFLWMGYE LHPDKWTVQP IVLPEKDSWT DATA SEQUENCE VNDIQKLVGK LNWASQIYPG IKVRQLXKLL RGTKALTEVI PLTEEAELEL DATA SEQUENCE AENREILKEP VHGVYYDPSK DLIAEIQKQG QGQWTYQIYQ EPFKNLKTGK DATA SEQUENCE YARMRGAHTN DVKQLTEAVQ KITTESIVIW GKTPKFKLPI QKETWETWWT DATA SEQUENCE EYWQATWIPE WEFVNTPPLV KLWYQLEKEP IVGAETFYVD XXXXXXXXXX DATA SEQUENCE XAGYVTNRGR QKVVTLTDTT NQKTELQAIY LALQDSGLEV NIVTDSQYAL DATA SEQUENCE GIIQAQPDQS ESELVNQIIE QLIKKEKVYL AWVPAH 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.548 177.300 0.414 0.000 1.155 4 P CA 0.000 63.218 63.100 0.197 0.000 0.800 4 P CB 0.000 31.762 31.700 0.104 0.000 0.726 5 I N 0.422 121.200 120.570 0.345 0.000 2.707 5 I HA 0.442 4.615 4.170 0.006 0.000 0.309 5 I C 0.213 176.423 176.117 0.156 0.000 1.001 5 I CA -0.690 60.775 61.300 0.275 0.000 1.129 5 I CB 1.719 39.799 38.000 0.133 0.000 1.308 5 I HN 0.524 nan 8.210 nan 0.000 0.466 6 E N 3.156 123.427 120.200 0.118 0.000 2.366 6 E HA 0.085 4.439 4.350 0.006 0.000 0.266 6 E C -0.741 175.894 176.600 0.058 0.000 1.015 6 E CA 0.255 56.703 56.400 0.079 0.000 0.906 6 E CB 0.352 30.089 29.700 0.062 0.000 0.979 6 E HN 0.625 nan 8.360 nan 0.000 0.443 7 T N 4.332 118.920 114.554 0.056 0.000 2.834 7 T HA 0.140 4.494 4.350 0.006 0.000 0.298 7 T C -0.542 174.182 174.700 0.041 0.000 0.966 7 T CA -0.432 61.697 62.100 0.048 0.000 1.141 7 T CB 0.400 69.298 68.868 0.050 0.000 0.905 7 T HN 0.290 nan 8.240 nan 0.000 0.535 8 V N 8.986 128.922 119.914 0.038 0.000 2.408 8 V HA 0.244 4.368 4.120 0.006 0.000 0.267 8 V C -1.681 174.444 176.094 0.053 0.000 1.047 8 V CA -1.759 60.567 62.300 0.043 0.000 0.937 8 V CB 0.862 32.712 31.823 0.043 0.000 0.999 8 V HN 0.739 nan 8.190 nan 0.000 0.472 9 P HA 0.194 nan 4.420 nan 0.000 0.271 9 P C -0.697 176.621 177.300 0.030 0.000 1.233 9 P CA 0.125 63.252 63.100 0.045 0.000 0.764 9 P CB 1.109 32.832 31.700 0.039 0.000 0.825 10 V N 4.934 124.838 119.914 -0.017 0.000 2.630 10 V HA 0.477 4.600 4.120 0.006 0.000 0.305 10 V C 0.450 176.488 176.094 -0.093 0.000 1.046 10 V CA -0.521 61.685 62.300 -0.156 0.000 0.934 10 V CB 1.850 33.354 31.823 -0.532 0.000 1.003 10 V HN 0.482 nan 8.190 nan 0.000 0.451 11 K N 3.008 123.351 120.400 -0.095 0.000 2.482 11 K HA 0.696 5.019 4.320 0.006 0.000 0.257 11 K C -1.364 175.271 176.600 0.057 0.000 0.969 11 K CA -0.850 55.472 56.287 0.059 0.000 0.842 11 K CB 2.437 34.938 32.500 0.002 0.000 1.359 11 K HN 0.379 nan 8.250 nan 0.000 0.441 12 L N 1.625 122.892 121.223 0.073 0.000 2.456 12 L HA 0.290 4.634 4.340 0.006 0.000 0.257 12 L C 0.269 177.114 176.870 -0.041 0.000 1.162 12 L CA -0.634 54.202 54.840 -0.008 0.000 0.808 12 L CB 0.507 42.459 42.059 -0.178 0.000 1.136 12 L HN 0.400 nan 8.230 nan 0.000 0.466 13 K N 2.413 122.784 120.400 -0.048 0.000 2.448 13 K HA 0.100 4.424 4.320 0.006 0.000 0.278 13 K C -2.155 174.425 176.600 -0.033 0.000 1.009 13 K CA -1.346 54.911 56.287 -0.050 0.000 0.995 13 K CB -0.002 32.473 32.500 -0.041 0.000 0.917 13 K HN 0.323 nan 8.250 nan 0.000 0.481 14 P HA -0.114 nan 4.420 nan 0.000 0.261 14 P C 0.395 177.692 177.300 -0.005 0.000 1.173 14 P CA 0.629 63.721 63.100 -0.013 0.000 0.760 14 P CB 0.423 32.116 31.700 -0.013 0.000 0.783 15 G N 1.966 110.769 108.800 0.005 0.000 2.149 15 G HA2 -0.213 3.751 3.960 0.006 0.000 0.235 15 G HA3 -0.213 3.751 3.960 0.006 0.000 0.235 15 G C -0.100 174.809 174.900 0.015 0.000 1.018 15 G CA -0.112 44.995 45.100 0.012 0.000 0.728 15 G HN 0.519 nan 8.290 nan 0.000 0.508 16 M N -0.579 119.025 119.600 0.008 0.000 2.572 16 M HA 0.501 4.984 4.480 0.006 0.000 0.299 16 M C -1.031 175.272 176.300 0.006 0.000 1.205 16 M CA -0.823 54.481 55.300 0.007 0.000 0.876 16 M CB 2.105 34.698 32.600 -0.012 0.000 1.728 16 M HN 0.083 nan 8.290 nan 0.000 0.458 17 D N 0.259 120.685 120.400 0.044 0.000 2.326 17 D HA 0.604 5.248 4.640 0.006 0.000 0.248 17 D C -0.074 176.257 176.300 0.052 0.000 1.001 17 D CA 0.136 54.207 54.000 0.118 0.000 0.961 17 D CB 1.729 42.662 40.800 0.222 0.000 1.183 17 D HN 0.693 nan 8.370 nan 0.000 0.502 18 G N 0.588 109.402 108.800 0.024 0.000 2.667 18 G HA2 0.291 4.255 3.960 0.006 0.000 0.250 18 G HA3 0.291 4.255 3.960 0.006 0.000 0.250 18 G C -2.188 172.854 174.900 0.236 0.000 1.212 18 G CA -0.863 44.127 45.100 -0.184 0.000 0.874 18 G HN 0.408 nan 8.290 nan 0.000 0.561 19 P HA 0.178 nan 4.420 nan 0.000 0.267 19 P C -0.665 176.811 177.300 0.293 0.000 1.205 19 P CA 0.023 63.255 63.100 0.220 0.000 0.765 19 P CB 1.184 32.998 31.700 0.191 0.000 0.828 20 K N 2.592 123.108 120.400 0.193 0.000 3.237 20 K HA 0.269 4.593 4.320 0.006 0.000 0.197 20 K C -0.696 175.944 176.600 0.067 0.000 1.133 20 K CA -0.554 55.808 56.287 0.124 0.000 0.944 20 K CB 0.212 32.760 32.500 0.080 0.000 0.952 20 K HN 0.250 nan 8.250 nan 0.000 0.515 21 V N 0.523 120.472 119.914 0.058 0.000 2.481 21 V HA 0.368 4.491 4.120 0.006 0.000 0.286 21 V C -0.251 175.819 176.094 -0.040 0.000 1.042 21 V CA -0.742 61.565 62.300 0.011 0.000 0.928 21 V CB 1.251 33.077 31.823 0.005 0.000 0.986 21 V HN 0.370 nan 8.190 nan 0.000 0.462 22 K N 4.032 124.406 120.400 -0.043 0.000 2.414 22 K HA 0.132 4.455 4.320 0.006 0.000 0.272 22 K C -0.209 176.280 176.600 -0.185 0.000 0.993 22 K CA -0.172 56.076 56.287 -0.065 0.000 0.964 22 K CB 0.719 33.212 32.500 -0.010 0.000 0.925 22 K HN 0.868 nan 8.250 nan 0.000 0.487 23 Q N 4.295 123.996 119.800 -0.164 0.000 2.256 23 Q HA 0.118 4.461 4.340 0.006 0.000 0.254 23 Q C -1.098 174.831 176.000 -0.118 0.000 0.916 23 Q CA -0.412 55.234 55.803 -0.261 0.000 0.932 23 Q CB 0.568 29.235 28.738 -0.120 0.000 1.207 23 Q HN 0.343 nan 8.270 nan 0.000 0.426 24 W N 4.736 126.027 121.300 -0.016 0.000 2.170 24 W HA 0.217 4.880 4.660 0.006 0.000 0.342 24 W C -2.006 174.508 176.519 -0.009 0.000 1.294 24 W CA -2.143 55.185 57.345 -0.027 0.000 1.246 24 W CB -0.686 28.736 29.460 -0.063 0.000 1.156 24 W HN 0.581 nan 8.180 nan 0.000 0.572 25 P HA 0.074 nan 4.420 nan 0.000 0.265 25 P C -0.247 177.131 177.300 0.130 0.000 1.193 25 P CA 0.408 63.584 63.100 0.126 0.000 0.765 25 P CB 0.479 32.232 31.700 0.088 0.000 0.823 26 L N 1.987 123.265 121.223 0.091 0.000 2.322 26 L HA 0.422 4.765 4.340 0.006 0.000 0.269 26 L C 0.606 177.496 176.870 0.033 0.000 1.012 26 L CA -0.663 54.221 54.840 0.073 0.000 0.815 26 L CB 1.720 43.816 42.059 0.062 0.000 1.295 26 L HN 0.205 nan 8.230 nan 0.000 0.438 27 T N 0.664 115.226 114.554 0.013 0.000 2.832 27 T HA 0.009 4.363 4.350 0.006 0.000 0.296 27 T C 1.037 175.718 174.700 -0.032 0.000 0.968 27 T CA -0.105 61.994 62.100 -0.001 0.000 1.107 27 T CB 1.159 70.031 68.868 0.007 0.000 0.916 27 T HN 0.689 nan 8.240 nan 0.000 0.517 28 E N 2.801 122.992 120.200 -0.015 0.000 2.086 28 E HA -0.311 4.043 4.350 0.006 0.000 0.205 28 E C 1.901 178.470 176.600 -0.051 0.000 1.027 28 E CA 2.052 58.439 56.400 -0.022 0.000 0.830 28 E CB -0.010 29.688 29.700 -0.003 0.000 0.751 28 E HN 0.863 nan 8.360 nan 0.000 0.456 29 E N 0.430 120.607 120.200 -0.038 0.000 2.086 29 E HA -0.287 4.067 4.350 0.006 0.000 0.200 29 E C 2.003 178.462 176.600 -0.234 0.000 1.012 29 E CA 1.905 58.278 56.400 -0.046 0.000 0.812 29 E CB -0.022 29.711 29.700 0.055 0.000 0.743 29 E HN 0.222 nan 8.360 nan 0.000 0.453 30 K N 0.084 120.286 120.400 -0.331 0.000 2.062 30 K HA -0.058 4.265 4.320 0.006 0.000 0.205 30 K C 2.318 178.702 176.600 -0.360 0.000 1.051 30 K CA 1.346 57.281 56.287 -0.586 0.000 0.941 30 K CB -0.142 32.081 32.500 -0.462 0.000 0.719 30 K HN 0.212 nan 8.250 nan 0.000 0.440 31 I N 1.625 122.086 120.570 -0.182 0.000 2.151 31 I HA -0.362 3.812 4.170 0.006 0.000 0.243 31 I C 2.052 178.108 176.117 -0.101 0.000 1.080 31 I CA 1.524 62.764 61.300 -0.100 0.000 1.339 31 I CB -0.242 37.731 38.000 -0.045 0.000 1.039 31 I HN 0.143 nan 8.210 nan 0.000 0.409 32 K N 0.761 121.096 120.400 -0.108 0.000 2.063 32 K HA -0.172 4.152 4.320 0.006 0.000 0.208 32 K C 2.242 178.783 176.600 -0.098 0.000 1.048 32 K CA 1.606 57.849 56.287 -0.074 0.000 0.928 32 K CB -0.316 32.156 32.500 -0.047 0.000 0.713 32 K HN 0.352 nan 8.250 nan 0.000 0.442 33 A N 1.221 123.912 122.820 -0.214 0.000 1.898 33 A HA -0.101 4.223 4.320 0.006 0.000 0.216 33 A C 2.121 179.619 177.584 -0.143 0.000 1.181 33 A CA 1.148 53.050 52.037 -0.225 0.000 0.620 33 A CB -0.568 18.049 19.000 -0.638 0.000 0.819 33 A HN 0.139 nan 8.150 nan 0.000 0.442 34 L N -0.435 120.692 121.223 -0.159 0.000 2.017 34 L HA -0.162 4.182 4.340 0.006 0.000 0.208 34 L C 2.534 179.381 176.870 -0.039 0.000 1.073 34 L CA 1.188 55.976 54.840 -0.087 0.000 0.745 34 L CB -0.700 41.323 42.059 -0.059 0.000 0.894 34 L HN 0.242 nan 8.230 nan 0.000 0.432 35 V N -0.153 119.751 119.914 -0.017 0.000 2.324 35 V HA -0.305 3.819 4.120 0.006 0.000 0.250 35 V C 2.407 178.508 176.094 0.010 0.000 1.060 35 V CA 1.866 64.180 62.300 0.023 0.000 1.042 35 V CB -0.582 31.257 31.823 0.026 0.000 0.650 35 V HN 0.464 nan 8.190 nan 0.000 0.450 36 E N -0.084 120.111 120.200 -0.007 0.000 2.031 36 E HA -0.185 4.169 4.350 0.006 0.000 0.193 36 E C 2.228 178.819 176.600 -0.016 0.000 0.994 36 E CA 1.659 58.058 56.400 -0.002 0.000 0.800 36 E CB -0.213 29.491 29.700 0.006 0.000 0.752 36 E HN 0.567 nan 8.360 nan 0.000 0.447 37 I N 0.792 121.343 120.570 -0.032 0.000 2.179 37 I HA -0.320 3.854 4.170 0.006 0.000 0.242 37 I C 2.578 178.644 176.117 -0.085 0.000 1.088 37 I CA 0.745 62.014 61.300 -0.052 0.000 1.357 37 I CB -0.376 37.590 38.000 -0.055 0.000 1.051 37 I HN 0.244 nan 8.210 nan 0.000 0.409 38 C N 0.343 119.573 119.300 -0.116 0.000 2.425 38 C HA -0.144 4.319 4.460 0.006 0.000 0.277 38 C C 3.042 177.929 174.990 -0.172 0.000 1.280 38 C CA 1.430 60.296 59.018 -0.254 0.000 1.744 38 C CB -1.148 26.334 27.740 -0.431 0.000 1.989 38 C HN 0.518 nan 8.230 nan 0.000 0.491 39 T N 0.533 115.069 114.554 -0.029 0.000 2.746 39 T HA -0.194 4.159 4.350 0.006 0.000 0.267 39 T C 1.689 176.398 174.700 0.015 0.000 1.039 39 T CA 1.908 64.035 62.100 0.044 0.000 1.142 39 T CB -0.322 68.576 68.868 0.051 0.000 0.866 39 T HN 0.652 nan 8.240 nan 0.000 0.444 40 E N 1.410 121.602 120.200 -0.013 0.000 2.070 40 E HA -0.148 4.206 4.350 0.006 0.000 0.197 40 E C 2.071 178.660 176.600 -0.019 0.000 1.004 40 E CA 1.558 57.947 56.400 -0.018 0.000 0.805 40 E CB -0.377 29.301 29.700 -0.035 0.000 0.744 40 E HN 0.507 nan 8.360 nan 0.000 0.451 41 M N -0.086 119.489 119.600 -0.041 0.000 2.229 41 M HA -0.106 4.378 4.480 0.006 0.000 0.264 41 M C 2.404 178.719 176.300 0.025 0.000 1.063 41 M CA 1.740 57.029 55.300 -0.018 0.000 1.114 41 M CB -0.274 32.301 32.600 -0.042 0.000 1.387 41 M HN 0.209 nan 8.290 nan 0.000 0.420 42 E N 1.410 121.629 120.200 0.032 0.000 2.107 42 E HA -0.207 4.147 4.350 0.006 0.000 0.191 42 E C 2.031 178.671 176.600 0.067 0.000 0.982 42 E CA 1.043 57.497 56.400 0.090 0.000 0.809 42 E CB 0.049 29.861 29.700 0.186 0.000 0.756 42 E HN 0.466 nan 8.360 nan 0.000 0.459 43 K N 0.795 121.224 120.400 0.048 0.000 2.147 43 K HA -0.174 4.150 4.320 0.006 0.000 0.205 43 K C 1.338 177.959 176.600 0.036 0.000 1.049 43 K CA 1.674 57.982 56.287 0.036 0.000 0.936 43 K CB -0.021 32.494 32.500 0.025 0.000 0.722 43 K HN 0.120 nan 8.250 nan 0.000 0.446 44 E N -0.427 119.796 120.200 0.038 0.000 2.502 44 E HA 0.035 4.389 4.350 0.006 0.000 0.194 44 E C 0.740 177.382 176.600 0.069 0.000 1.062 44 E CA 0.311 56.739 56.400 0.046 0.000 0.867 44 E CB 0.196 29.920 29.700 0.039 0.000 0.888 44 E HN 0.660 nan 8.360 nan 0.000 0.510 45 G N 2.015 110.857 108.800 0.069 0.000 2.196 45 G HA2 -0.405 3.559 3.960 0.006 0.000 0.268 45 G HA3 -0.405 3.559 3.960 0.006 0.000 0.268 45 G C 0.947 175.909 174.900 0.104 0.000 0.975 45 G CA 0.988 46.134 45.100 0.077 0.000 0.648 45 G HN 0.296 nan 8.290 nan 0.000 0.538 46 K N -0.278 120.205 120.400 0.138 0.000 2.097 46 K HA 0.130 4.453 4.320 0.006 0.000 0.206 46 K C 1.511 178.195 176.600 0.140 0.000 1.049 46 K CA 1.539 57.959 56.287 0.221 0.000 0.933 46 K CB -0.063 32.669 32.500 0.387 0.000 0.717 46 K HN 0.845 nan 8.250 nan 0.000 0.442 47 I N -4.138 116.476 120.570 0.074 0.000 3.174 47 I HA 0.424 4.597 4.170 0.006 0.000 0.313 47 I C -1.147 175.035 176.117 0.108 0.000 1.155 47 I CA -1.033 60.284 61.300 0.029 0.000 0.977 47 I CB 2.662 40.610 38.000 -0.087 0.000 1.248 47 I HN -0.345 nan 8.210 nan 0.000 0.453 48 S N 1.325 117.102 115.700 0.129 0.000 2.543 48 S HA 0.392 4.866 4.470 0.006 0.000 0.271 48 S C -0.937 173.664 174.600 0.002 0.000 1.148 48 S CA -0.966 57.290 58.200 0.094 0.000 0.914 48 S CB 1.886 65.105 63.200 0.031 0.000 1.096 48 S HN 0.544 nan 8.310 nan 0.000 0.471 49 K N 2.166 122.461 120.400 -0.175 0.000 2.440 49 K HA 0.253 4.577 4.320 0.006 0.000 0.270 49 K C 0.213 176.659 176.600 -0.256 0.000 0.980 49 K CA 0.261 56.278 56.287 -0.451 0.000 0.953 49 K CB 0.124 32.319 32.500 -0.508 0.000 0.925 49 K HN 0.645 nan 8.250 nan 0.000 0.497 50 I N -2.535 117.873 120.570 -0.271 0.000 3.170 50 I HA 0.616 4.789 4.170 0.006 0.000 0.312 50 I C 0.228 176.248 176.117 -0.162 0.000 1.085 50 I CA -1.127 60.069 61.300 -0.174 0.000 0.999 50 I CB 1.874 39.788 38.000 -0.143 0.000 1.233 50 I HN 0.527 nan 8.210 nan 0.000 0.467 51 G N 0.941 109.669 108.800 -0.119 0.000 2.511 51 G HA2 0.531 4.494 3.960 0.006 0.000 0.316 51 G HA3 0.531 4.494 3.960 0.006 0.000 0.316 51 G C -2.199 172.643 174.900 -0.097 0.000 1.210 51 G CA -1.501 43.537 45.100 -0.104 0.000 0.969 51 G HN 0.537 nan 8.290 nan 0.000 0.492 52 P HA -0.056 nan 4.420 nan 0.000 0.229 52 P C 1.339 178.592 177.300 -0.080 0.000 1.150 52 P CA 0.843 63.895 63.100 -0.080 0.000 0.765 52 P CB 0.368 32.026 31.700 -0.069 0.000 0.783 53 E N 0.492 120.646 120.200 -0.077 0.000 2.058 53 E HA -0.191 4.162 4.350 0.006 0.000 0.194 53 E C 0.927 177.473 176.600 -0.091 0.000 0.997 53 E CA 0.982 57.337 56.400 -0.074 0.000 0.801 53 E CB -0.810 28.852 29.700 -0.063 0.000 0.746 53 E HN 0.028 nan 8.360 nan 0.000 0.450 54 N N 0.757 119.404 118.700 -0.087 0.000 2.431 54 N HA 0.013 4.756 4.740 0.006 0.000 0.265 54 N C -1.816 173.606 175.510 -0.146 0.000 1.184 54 N CA -1.251 51.745 53.050 -0.090 0.000 0.943 54 N CB 1.248 39.713 38.487 -0.037 0.000 1.080 54 N HN 0.138 nan 8.380 nan 0.000 0.477 55 P HA 0.026 nan 4.420 nan 0.000 0.239 55 P C -0.366 176.737 177.300 -0.328 0.000 1.188 55 P CA 0.350 63.241 63.100 -0.349 0.000 0.794 55 P CB 0.229 31.649 31.700 -0.466 0.000 0.937 56 Y N 1.277 121.576 120.300 -0.001 0.000 2.336 56 Y HA 0.415 4.969 4.550 0.006 0.000 0.331 56 Y C 1.065 176.987 175.900 0.036 0.000 1.211 56 Y CA 0.054 58.175 58.100 0.036 0.000 1.346 56 Y CB 0.095 38.593 38.460 0.062 0.000 1.271 56 Y HN -0.053 nan 8.280 nan 0.000 0.538 57 N N -0.650 118.179 118.700 0.215 0.000 2.598 57 N HA 0.517 5.261 4.740 0.006 0.000 0.263 57 N C -1.924 173.666 175.510 0.133 0.000 1.254 57 N CA -0.552 52.586 53.050 0.146 0.000 0.863 57 N CB 1.834 40.358 38.487 0.062 0.000 1.586 57 N HN 0.536 nan 8.380 nan 0.000 0.491 58 T N 2.415 117.040 114.554 0.117 0.000 2.928 58 T HA 0.499 4.853 4.350 0.006 0.000 0.296 58 T C -2.860 171.763 174.700 -0.127 0.000 1.000 58 T CA -0.838 61.269 62.100 0.011 0.000 0.989 58 T CB 1.987 70.889 68.868 0.056 0.000 1.005 58 T HN 0.317 nan 8.240 nan 0.000 0.442 59 P HA 0.286 nan 4.420 nan 0.000 0.268 59 P C -0.943 176.105 177.300 -0.420 0.000 1.204 59 P CA -0.242 62.490 63.100 -0.614 0.000 0.768 59 P CB 0.535 31.468 31.700 -1.278 0.000 0.842 60 V N 4.390 124.162 119.914 -0.238 0.000 2.914 60 V HA 0.735 4.859 4.120 0.006 0.000 0.314 60 V C -0.470 175.859 176.094 0.391 0.000 1.084 60 V CA -0.407 61.927 62.300 0.057 0.000 0.963 60 V CB 1.596 33.376 31.823 -0.072 0.000 1.025 60 V HN 0.455 nan 8.190 nan 0.000 0.432 61 F N 0.396 120.383 119.950 0.061 0.000 2.665 61 F HA 0.917 5.448 4.527 0.006 0.000 0.308 61 F C -0.325 175.527 175.800 0.087 0.000 1.112 61 F CA -1.898 56.204 58.000 0.169 0.000 0.972 61 F CB 0.954 40.204 39.000 0.417 0.000 1.295 61 F HN 0.638 nan 8.300 nan 0.000 0.440 62 A N 2.664 125.537 122.820 0.088 0.000 2.301 62 A HA 0.813 5.137 4.320 0.006 0.000 0.298 62 A C -1.018 176.720 177.584 0.255 0.000 1.185 62 A CA -0.394 51.648 52.037 0.007 0.000 0.830 62 A CB 0.223 19.000 19.000 -0.372 0.000 1.112 62 A HN 0.630 nan 8.150 nan 0.000 0.508 63 I N 1.370 122.108 120.570 0.281 0.000 2.689 63 I HA 0.349 4.522 4.170 0.006 0.000 0.299 63 I C 0.080 176.317 176.117 0.200 0.000 1.059 63 I CA -0.220 61.222 61.300 0.236 0.000 1.055 63 I CB 2.316 40.325 38.000 0.015 0.000 1.243 63 I HN 0.589 nan 8.210 nan 0.000 0.425 64 K N 2.815 123.208 120.400 -0.012 0.000 2.130 64 K HA 0.402 4.725 4.320 0.006 0.000 0.268 64 K C -0.440 176.092 176.600 -0.113 0.000 0.983 64 K CA -1.095 55.067 56.287 -0.209 0.000 0.893 64 K CB 1.184 33.432 32.500 -0.420 0.000 1.066 64 K HN 0.257 nan 8.250 nan 0.000 0.450 65 K N 2.564 122.896 120.400 -0.114 0.000 2.448 65 K HA -0.018 4.306 4.320 0.006 0.000 0.278 65 K C -0.460 176.094 176.600 -0.076 0.000 1.009 65 K CA 0.361 56.601 56.287 -0.078 0.000 0.995 65 K CB 0.411 32.867 32.500 -0.074 0.000 0.917 65 K HN 0.264 nan 8.250 nan 0.000 0.481 66 K N 3.582 123.950 120.400 -0.052 0.000 2.466 66 K HA -0.121 4.202 4.320 0.006 0.000 0.278 66 K C -0.309 176.263 176.600 -0.047 0.000 1.048 66 K CA 0.725 56.986 56.287 -0.044 0.000 1.088 66 K CB -0.002 32.481 32.500 -0.028 0.000 0.884 66 K HN 0.763 nan 8.250 nan 0.000 0.478 67 D N 1.014 121.383 120.400 -0.050 0.000 2.708 67 D HA -0.179 4.465 4.640 0.006 0.000 0.236 67 D C -1.038 175.228 176.300 -0.057 0.000 1.146 67 D CA 1.230 55.201 54.000 -0.048 0.000 0.662 67 D CB -0.518 40.262 40.800 -0.034 0.000 1.059 67 D HN 0.450 nan 8.370 nan 0.000 0.428 68 S N -1.762 113.893 115.700 -0.076 0.000 2.638 68 S HA 0.754 5.228 4.470 0.006 0.000 0.274 68 S C -0.912 173.614 174.600 -0.125 0.000 1.157 68 S CA -0.198 57.950 58.200 -0.086 0.000 0.826 68 S CB 1.865 65.018 63.200 -0.079 0.000 1.139 68 S HN 0.048 nan 8.310 nan 0.000 0.474 69 T N 2.800 117.274 114.554 -0.134 0.000 3.250 69 T HA 0.635 4.988 4.350 0.006 0.000 0.391 69 T C -0.799 173.768 174.700 -0.222 0.000 1.502 69 T CA -0.524 61.462 62.100 -0.190 0.000 1.320 69 T CB 0.516 69.296 68.868 -0.147 0.000 1.102 69 T HN 0.446 nan 8.240 nan 0.000 0.610 70 K N 0.963 121.183 120.400 -0.300 0.000 2.615 70 K HA 0.514 4.837 4.320 0.006 0.000 0.291 70 K C -2.075 174.322 176.600 -0.339 0.000 1.017 70 K CA -0.799 55.325 56.287 -0.270 0.000 0.882 70 K CB 1.184 33.617 32.500 -0.112 0.000 1.522 70 K HN 0.369 nan 8.250 nan 0.000 0.412 71 W N 2.074 123.356 121.300 -0.031 0.000 2.381 71 W HA 0.602 5.266 4.660 0.006 0.000 0.329 71 W C 0.404 176.889 176.519 -0.056 0.000 1.157 71 W CA -0.448 56.875 57.345 -0.037 0.000 1.240 71 W CB 1.331 30.775 29.460 -0.027 0.000 1.199 71 W HN 0.271 nan 8.180 nan 0.000 0.579 72 R N 2.360 123.031 120.500 0.285 0.000 2.795 72 R HA 0.386 4.730 4.340 0.006 0.000 0.275 72 R C -1.274 175.047 176.300 0.036 0.000 0.981 72 R CA -1.008 55.147 56.100 0.091 0.000 0.917 72 R CB 1.864 32.178 30.300 0.023 0.000 1.202 72 R HN 0.512 nan 8.270 nan 0.000 0.469 73 K N 3.831 124.204 120.400 -0.046 0.000 2.265 73 K HA 0.348 4.671 4.320 0.006 0.000 0.267 73 K C -1.636 174.861 176.600 -0.172 0.000 0.994 73 K CA -0.598 55.622 56.287 -0.111 0.000 0.860 73 K CB 1.111 33.547 32.500 -0.106 0.000 1.099 73 K HN 0.347 nan 8.250 nan 0.000 0.448 74 L N 5.158 126.189 121.223 -0.320 0.000 2.356 74 L HA 0.417 4.761 4.340 0.006 0.000 0.277 74 L C -1.408 175.279 176.870 -0.304 0.000 0.996 74 L CA -0.677 53.918 54.840 -0.408 0.000 0.822 74 L CB 2.052 43.629 42.059 -0.803 0.000 1.256 74 L HN 0.416 nan 8.230 nan 0.000 0.413 75 V N 2.940 122.747 119.914 -0.179 0.000 2.435 75 V HA 0.307 4.431 4.120 0.006 0.000 0.290 75 V C -0.495 175.506 176.094 -0.155 0.000 1.030 75 V CA -0.664 61.464 62.300 -0.287 0.000 0.881 75 V CB 1.674 33.061 31.823 -0.726 0.000 0.983 75 V HN 0.692 nan 8.190 nan 0.000 0.445 76 D N 3.039 123.414 120.400 -0.042 0.000 2.517 76 D HA 0.261 4.905 4.640 0.006 0.000 0.220 76 D C 0.399 176.695 176.300 -0.007 0.000 1.158 76 D CA -0.155 53.900 54.000 0.091 0.000 0.992 76 D CB 0.003 40.875 40.800 0.120 0.000 1.058 76 D HN 0.383 nan 8.370 nan 0.000 0.516 77 F N 1.605 121.657 119.950 0.169 0.000 2.795 77 F HA 0.154 4.685 4.527 0.006 0.000 0.303 77 F C 1.959 177.857 175.800 0.163 0.000 1.186 77 F CA 0.031 58.134 58.000 0.171 0.000 1.415 77 F CB -0.188 38.943 39.000 0.218 0.000 1.106 77 F HN 0.267 nan 8.300 nan 0.000 0.558 78 R N 0.088 120.759 120.500 0.285 0.000 2.115 78 R HA -0.250 4.093 4.340 0.006 0.000 0.239 78 R C 2.012 178.427 176.300 0.191 0.000 1.133 78 R CA 1.968 58.192 56.100 0.206 0.000 0.935 78 R CB -0.545 29.851 30.300 0.159 0.000 0.853 78 R HN 0.142 nan 8.270 nan 0.000 0.433 79 E N 0.923 121.232 120.200 0.182 0.000 2.038 79 E HA -0.192 4.162 4.350 0.006 0.000 0.195 79 E C 1.823 178.531 176.600 0.180 0.000 1.000 79 E CA 1.060 57.554 56.400 0.156 0.000 0.803 79 E CB -0.347 29.434 29.700 0.136 0.000 0.750 79 E HN 0.120 nan 8.360 nan 0.000 0.448 80 L N 1.094 122.473 121.223 0.260 0.000 2.081 80 L HA -0.200 4.144 4.340 0.006 0.000 0.212 80 L C 1.529 178.563 176.870 0.274 0.000 1.080 80 L CA 1.807 56.811 54.840 0.274 0.000 0.754 80 L CB -0.716 41.578 42.059 0.393 0.000 0.893 80 L HN 0.135 nan 8.230 nan 0.000 0.433 81 N N -0.063 118.792 118.700 0.258 0.000 2.188 81 N HA -0.167 4.576 4.740 0.006 0.000 0.184 81 N C 1.748 177.313 175.510 0.091 0.000 1.018 81 N CA 1.292 54.431 53.050 0.150 0.000 0.858 81 N CB -0.169 38.385 38.487 0.111 0.000 0.989 81 N HN 0.463 nan 8.380 nan 0.000 0.426 82 K N 0.555 121.012 120.400 0.095 0.000 2.148 82 K HA 0.018 4.342 4.320 0.006 0.000 0.204 82 K C 1.827 178.454 176.600 0.045 0.000 1.050 82 K CA 0.856 57.178 56.287 0.059 0.000 0.942 82 K CB 0.067 32.605 32.500 0.063 0.000 0.724 82 K HN 0.162 nan 8.250 nan 0.000 0.446 83 R N 0.043 120.581 120.500 0.063 0.000 2.246 83 R HA 0.064 4.408 4.340 0.006 0.000 0.199 83 R C 0.403 176.727 176.300 0.040 0.000 0.984 83 R CA 0.322 56.440 56.100 0.031 0.000 1.015 83 R CB 0.262 30.565 30.300 0.006 0.000 0.930 83 R HN -0.017 nan 8.270 nan 0.000 0.475 84 T N 2.451 117.071 114.554 0.110 0.000 2.907 84 T HA 0.031 4.385 4.350 0.006 0.000 0.298 84 T C 0.223 174.888 174.700 -0.059 0.000 1.017 84 T CA -0.351 61.832 62.100 0.139 0.000 1.118 84 T CB 1.154 70.181 68.868 0.265 0.000 0.948 84 T HN 0.234 nan 8.240 nan 0.000 0.531 85 Q N 2.714 122.401 119.800 -0.188 0.000 2.584 85 Q HA 0.158 4.502 4.340 0.006 0.000 0.235 85 Q C -0.688 174.996 176.000 -0.527 0.000 1.079 85 Q CA -0.413 55.193 55.803 -0.327 0.000 0.977 85 Q CB 0.490 28.988 28.738 -0.399 0.000 1.293 85 Q HN 0.490 nan 8.270 nan 0.000 0.553 86 D N 0.280 120.431 120.400 -0.416 0.000 2.283 86 D HA 0.309 4.952 4.640 0.006 0.000 0.248 86 D C -0.635 175.333 176.300 -0.553 0.000 1.072 86 D CA 0.001 53.799 54.000 -0.336 0.000 0.929 86 D CB 0.574 41.293 40.800 -0.135 0.000 1.182 86 D HN 0.334 nan 8.370 nan 0.000 0.433 87 F N -0.513 119.389 119.950 -0.080 0.000 2.613 87 F HA 0.215 4.746 4.527 0.006 0.000 0.342 87 F C 1.389 177.241 175.800 0.087 0.000 1.066 87 F CA -1.070 56.912 58.000 -0.030 0.000 1.002 87 F CB 0.978 39.911 39.000 -0.113 0.000 1.319 87 F HN 0.443 nan 8.300 nan 0.000 0.495 88 W N 0.659 122.019 121.300 0.101 0.000 2.374 88 W HA -0.058 4.605 4.660 0.006 0.000 0.288 88 W C -0.029 176.506 176.519 0.028 0.000 1.218 88 W CA 1.500 58.863 57.345 0.031 0.000 1.245 88 W CB 0.157 29.626 29.460 0.014 0.000 1.126 88 W HN 0.647 nan 8.180 nan 0.000 0.545 89 E N -1.423 118.827 120.200 0.084 0.000 8.774 89 E HA -0.285 4.069 4.350 0.006 0.000 0.169 89 E C -0.676 175.793 176.600 -0.218 0.000 1.453 89 E CA 0.941 57.287 56.400 -0.089 0.000 2.527 89 E CB -0.967 28.679 29.700 -0.091 0.000 1.274 89 E HN -0.147 nan 8.360 nan 0.000 0.438 90 V N 1.864 121.674 119.914 -0.173 0.000 2.455 90 V HA 0.090 4.214 4.120 0.006 0.000 0.273 90 V C 0.472 176.450 176.094 -0.193 0.000 1.045 90 V CA 0.034 62.239 62.300 -0.157 0.000 0.976 90 V CB 1.110 32.874 31.823 -0.098 0.000 0.993 90 V HN 0.422 nan 8.190 nan 0.000 0.475 91 Q N 2.684 122.352 119.800 -0.220 0.000 2.394 91 Q HA 0.291 4.635 4.340 0.006 0.000 0.248 91 Q C 1.006 176.965 176.000 -0.069 0.000 0.992 91 Q CA -0.158 55.524 55.803 -0.202 0.000 0.888 91 Q CB 0.933 29.558 28.738 -0.189 0.000 1.257 91 Q HN 0.756 nan 8.270 nan 0.000 0.462 92 L N -0.953 120.242 121.223 -0.046 0.000 2.650 92 L HA 0.396 4.740 4.340 0.006 0.000 0.235 92 L C 0.763 177.669 176.870 0.060 0.000 1.149 92 L CA -0.124 54.727 54.840 0.018 0.000 0.887 92 L CB -0.517 41.546 42.059 0.007 0.000 1.021 92 L HN 0.482 nan 8.230 nan 0.000 0.441 93 G N 2.901 111.730 108.800 0.049 0.000 2.439 93 G HA2 0.472 4.435 3.960 0.006 0.000 0.298 93 G HA3 0.472 4.435 3.960 0.006 0.000 0.298 93 G C -0.017 174.969 174.900 0.142 0.000 1.044 93 G CA -0.437 44.707 45.100 0.074 0.000 1.168 93 G HN 0.470 nan 8.290 nan 0.000 0.433 94 I N 0.909 121.583 120.570 0.173 0.000 2.648 94 I HA 0.655 4.828 4.170 0.006 0.000 0.304 94 I C -1.925 174.294 176.117 0.169 0.000 1.009 94 I CA -2.800 58.659 61.300 0.264 0.000 1.114 94 I CB 2.096 40.311 38.000 0.358 0.000 1.293 94 I HN 0.195 nan 8.210 nan 0.000 0.449 95 P HA 0.132 nan 4.420 nan 0.000 0.276 95 P C -1.072 176.199 177.300 -0.048 0.000 1.230 95 P CA 0.176 63.218 63.100 -0.097 0.000 0.776 95 P CB 0.690 32.156 31.700 -0.389 0.000 0.888 96 H N 4.037 122.967 119.070 -0.233 0.000 2.527 96 H HA 0.140 4.699 4.556 0.006 0.000 0.321 96 H C -1.625 173.380 175.328 -0.537 0.000 1.087 96 H CA -1.749 54.089 56.048 -0.349 0.000 1.337 96 H CB 1.522 31.073 29.762 -0.352 0.000 1.440 96 H HN 0.157 nan 8.280 nan 0.000 0.490 97 P HA -0.218 nan 4.420 nan 0.000 0.220 97 P C 0.914 177.691 177.300 -0.872 0.000 1.155 97 P CA 2.298 64.692 63.100 -1.176 0.000 0.880 97 P CB 0.032 30.564 31.700 -1.947 0.000 0.790 98 A N -1.128 121.167 122.820 -0.875 0.000 2.248 98 A HA 0.090 4.413 4.320 0.006 0.000 0.210 98 A C 2.147 179.865 177.584 0.223 0.000 1.174 98 A CA 1.453 53.466 52.037 -0.040 0.000 0.750 98 A CB -1.334 17.904 19.000 0.398 0.000 0.780 98 A HN 0.324 nan 8.150 nan 0.000 0.478 99 G N -0.786 107.970 108.800 -0.073 0.000 2.719 99 G HA2 0.317 4.281 3.960 0.006 0.000 0.211 99 G HA3 0.317 4.281 3.960 0.006 0.000 0.211 99 G C 0.604 175.542 174.900 0.064 0.000 1.140 99 G CA -0.257 44.785 45.100 -0.097 0.000 0.790 99 G HN 0.397 nan 8.290 nan 0.000 0.529 100 L N 0.502 121.722 121.223 -0.006 0.000 2.452 100 L HA 0.416 4.759 4.340 0.006 0.000 0.267 100 L C 0.036 176.850 176.870 -0.092 0.000 1.188 100 L CA -0.470 54.269 54.840 -0.169 0.000 0.821 100 L CB 0.809 42.587 42.059 -0.468 0.000 1.102 100 L HN -0.059 nan 8.230 nan 0.000 0.470 101 K N 0.836 121.105 120.400 -0.217 0.000 2.211 101 K HA 0.403 4.726 4.320 0.006 0.000 0.237 101 K C -0.644 175.789 176.600 -0.278 0.000 1.002 101 K CA -0.903 55.326 56.287 -0.097 0.000 0.885 101 K CB 0.832 33.310 32.500 -0.037 0.000 1.136 101 K HN 0.262 nan 8.250 nan 0.000 0.448 102 K N 1.587 121.964 120.400 -0.038 0.000 2.298 102 K HA 0.111 4.435 4.320 0.006 0.000 0.280 102 K C -0.654 175.928 176.600 -0.029 0.000 1.032 102 K CA -0.051 56.250 56.287 0.023 0.000 0.958 102 K CB 0.446 33.026 32.500 0.133 0.000 0.978 102 K HN 0.260 nan 8.250 nan 0.000 0.472 103 K N 3.131 123.517 120.400 -0.024 0.000 2.426 103 K HA 0.235 4.558 4.320 0.006 0.000 0.251 103 K C 0.193 176.790 176.600 -0.005 0.000 0.941 103 K CA -0.841 55.435 56.287 -0.018 0.000 0.808 103 K CB 1.695 34.176 32.500 -0.032 0.000 1.265 103 K HN 0.409 nan 8.250 nan 0.000 0.432 104 K N 0.282 120.670 120.400 -0.021 0.000 2.228 104 K HA 0.044 4.367 4.320 0.006 0.000 0.202 104 K C 0.356 176.894 176.600 -0.103 0.000 1.051 104 K CA 0.662 56.928 56.287 -0.036 0.000 0.960 104 K CB 0.116 32.602 32.500 -0.024 0.000 0.743 104 K HN 0.721 nan 8.250 nan 0.000 0.458 105 S N -0.614 114.967 115.700 -0.198 0.000 2.543 105 S HA 0.539 5.013 4.470 0.006 0.000 0.273 105 S C -0.708 173.672 174.600 -0.367 0.000 1.152 105 S CA -1.056 56.899 58.200 -0.408 0.000 0.910 105 S CB 2.088 64.814 63.200 -0.790 0.000 1.105 105 S HN -0.176 nan 8.310 nan 0.000 0.465 106 V N 1.935 121.799 119.914 -0.084 0.000 2.841 106 V HA 0.901 5.024 4.120 0.006 0.000 0.310 106 V C -0.224 176.068 176.094 0.331 0.000 1.090 106 V CA -0.390 62.027 62.300 0.196 0.000 0.930 106 V CB 2.098 34.114 31.823 0.321 0.000 1.014 106 V HN 1.238 nan 8.190 nan 0.000 0.425 107 T N 0.406 115.158 114.554 0.329 0.000 2.903 107 T HA 0.727 5.080 4.350 0.006 0.000 0.299 107 T C -1.209 173.500 174.700 0.015 0.000 1.093 107 T CA -0.819 61.434 62.100 0.256 0.000 1.002 107 T CB 1.902 70.906 68.868 0.228 0.000 1.127 107 T HN 0.740 nan 8.240 nan 0.000 0.488 108 V N 3.123 122.971 119.914 -0.110 0.000 2.378 108 V HA 0.620 4.744 4.120 0.006 0.000 0.288 108 V C -1.491 174.479 176.094 -0.206 0.000 1.016 108 V CA -0.967 61.072 62.300 -0.435 0.000 0.840 108 V CB 0.655 31.934 31.823 -0.906 0.000 0.994 108 V HN 0.849 nan 8.190 nan 0.000 0.431 109 L N 5.821 126.942 121.223 -0.171 0.000 2.257 109 L HA 0.496 4.840 4.340 0.006 0.000 0.290 109 L C 0.041 176.861 176.870 -0.084 0.000 1.044 109 L CA 0.174 54.962 54.840 -0.087 0.000 0.810 109 L CB 0.948 42.970 42.059 -0.063 0.000 1.193 109 L HN 0.652 nan 8.230 nan 0.000 0.425 110 D N 2.708 123.076 120.400 -0.054 0.000 2.383 110 D HA 0.118 4.761 4.640 0.006 0.000 0.245 110 D C 1.484 177.769 176.300 -0.026 0.000 1.263 110 D CA -0.055 53.921 54.000 -0.040 0.000 0.936 110 D CB 0.858 41.641 40.800 -0.028 0.000 1.053 110 D HN 0.279 nan 8.370 nan 0.000 0.507 111 V N 3.021 122.932 119.914 -0.006 0.000 2.285 111 V HA -0.312 3.811 4.120 0.006 0.000 0.260 111 V C 1.488 177.561 176.094 -0.035 0.000 1.089 111 V CA 1.945 64.254 62.300 0.015 0.000 1.082 111 V CB -1.356 30.525 31.823 0.098 0.000 0.681 111 V HN 0.999 nan 8.190 nan 0.000 0.452 112 G N 0.591 109.343 108.800 -0.079 0.000 2.636 112 G HA2 -0.189 3.774 3.960 0.006 0.000 0.261 112 G HA3 -0.189 3.774 3.960 0.006 0.000 0.261 112 G C -0.095 174.728 174.900 -0.129 0.000 1.018 112 G CA 0.550 45.594 45.100 -0.095 0.000 1.308 112 G HN 0.995 nan 8.290 nan 0.000 0.514 113 D N -0.692 119.585 120.400 -0.205 0.000 2.755 113 D HA -0.072 4.571 4.640 0.006 0.000 0.227 113 D C 1.594 177.809 176.300 -0.142 0.000 1.211 113 D CA 1.801 55.674 54.000 -0.211 0.000 0.663 113 D CB -0.826 39.913 40.800 -0.102 0.000 0.983 113 D HN 1.662 nan 8.370 nan 0.000 0.407 114 A N 0.626 123.244 122.820 -0.338 0.000 2.239 114 A HA -0.082 4.241 4.320 0.006 0.000 0.209 114 A C 1.507 179.025 177.584 -0.111 0.000 1.171 114 A CA 0.572 52.474 52.037 -0.226 0.000 0.768 114 A CB -0.388 18.459 19.000 -0.256 0.000 0.790 114 A HN 0.536 nan 8.150 nan 0.000 0.478 115 Y N -0.961 119.140 120.300 -0.332 0.000 2.128 115 Y HA -0.178 4.375 4.550 0.006 0.000 0.284 115 Y C 1.844 177.697 175.900 -0.078 0.000 1.154 115 Y CA 1.018 59.009 58.100 -0.183 0.000 1.149 115 Y CB -1.012 37.378 38.460 -0.116 0.000 0.976 115 Y HN 0.434 nan 8.280 nan 0.000 0.505 116 F N -0.576 119.453 119.950 0.132 0.000 2.502 116 F HA -0.110 4.421 4.527 0.006 0.000 0.298 116 F C 2.291 178.149 175.800 0.096 0.000 1.111 116 F CA 1.064 59.136 58.000 0.120 0.000 1.445 116 F CB -0.405 38.656 39.000 0.101 0.000 1.081 116 F HN -0.127 nan 8.300 nan 0.000 0.558 117 S N -0.980 114.854 115.700 0.223 0.000 2.496 117 S HA 0.062 4.535 4.470 0.006 0.000 0.224 117 S C 0.654 175.351 174.600 0.162 0.000 0.996 117 S CA 0.142 58.448 58.200 0.176 0.000 0.927 117 S CB -0.065 63.226 63.200 0.153 0.000 0.774 117 S HN -0.078 nan 8.310 nan 0.000 0.524 118 V N 4.650 124.646 119.914 0.137 0.000 2.427 118 V HA 0.345 4.468 4.120 0.006 0.000 0.286 118 V C -2.188 173.944 176.094 0.064 0.000 1.034 118 V CA -2.356 60.012 62.300 0.113 0.000 0.893 118 V CB 1.336 33.232 31.823 0.122 0.000 0.982 118 V HN 0.102 nan 8.190 nan 0.000 0.452 119 P HA 0.228 nan 4.420 nan 0.000 0.272 119 P C -1.035 176.274 177.300 0.016 0.000 1.240 119 P CA -0.380 62.750 63.100 0.050 0.000 0.791 119 P CB 1.402 33.142 31.700 0.066 0.000 0.978 120 L N 1.460 122.686 121.223 0.006 0.000 2.333 120 L HA 0.432 4.775 4.340 0.006 0.000 0.280 120 L C -0.377 176.508 176.870 0.025 0.000 1.004 120 L CA -0.798 54.029 54.840 -0.022 0.000 0.820 120 L CB 0.714 42.722 42.059 -0.085 0.000 1.247 120 L HN 0.225 nan 8.230 nan 0.000 0.416 121 D N 3.194 123.619 120.400 0.041 0.000 2.772 121 D HA -0.128 4.516 4.640 0.006 0.000 0.227 121 D C 1.133 177.494 176.300 0.101 0.000 1.114 121 D CA 0.814 54.861 54.000 0.077 0.000 0.832 121 D CB 0.780 41.635 40.800 0.092 0.000 1.154 121 D HN 0.703 nan 8.370 nan 0.000 0.514 122 E N 2.949 123.191 120.200 0.070 0.000 2.086 122 E HA -0.260 4.094 4.350 0.006 0.000 0.200 122 E C 0.938 177.566 176.600 0.047 0.000 1.012 122 E CA 1.518 57.948 56.400 0.049 0.000 0.812 122 E CB 0.111 29.832 29.700 0.035 0.000 0.743 122 E HN 0.650 nan 8.360 nan 0.000 0.453 123 D N -0.569 119.877 120.400 0.076 0.000 2.182 123 D HA -0.171 4.472 4.640 0.006 0.000 0.201 123 D C 1.726 178.082 176.300 0.093 0.000 0.986 123 D CA 0.740 54.784 54.000 0.074 0.000 0.847 123 D CB -0.381 40.488 40.800 0.116 0.000 0.942 123 D HN 0.202 nan 8.370 nan 0.000 0.467 124 F N 1.565 121.525 119.950 0.017 0.000 2.416 124 F HA 0.075 4.605 4.527 0.006 0.000 0.296 124 F C 2.226 177.998 175.800 -0.046 0.000 1.099 124 F CA 0.344 58.394 58.000 0.083 0.000 1.427 124 F CB 0.094 39.131 39.000 0.061 0.000 1.079 124 F HN -0.266 nan 8.300 nan 0.000 0.536 125 R N 0.931 121.423 120.500 -0.013 0.000 2.165 125 R HA -0.290 4.054 4.340 0.006 0.000 0.254 125 R C 2.167 178.361 176.300 -0.177 0.000 1.153 125 R CA 2.414 58.470 56.100 -0.073 0.000 0.971 125 R CB -0.665 29.626 30.300 -0.014 0.000 0.878 125 R HN 0.407 nan 8.270 nan 0.000 0.449 126 K N -0.529 119.685 120.400 -0.310 0.000 2.152 126 K HA -0.183 4.140 4.320 0.006 0.000 0.206 126 K C 1.469 177.834 176.600 -0.392 0.000 1.048 126 K CA 1.730 57.815 56.287 -0.337 0.000 0.933 126 K CB -0.425 31.845 32.500 -0.385 0.000 0.721 126 K HN 0.216 nan 8.250 nan 0.000 0.447 127 Y N 2.588 122.614 120.300 -0.456 0.000 2.497 127 Y HA -0.081 4.473 4.550 0.006 0.000 0.292 127 Y C 2.072 177.825 175.900 -0.245 0.000 1.137 127 Y CA 1.227 58.986 58.100 -0.569 0.000 1.285 127 Y CB -0.598 37.265 38.460 -0.996 0.000 0.991 127 Y HN 0.291 nan 8.280 nan 0.000 0.556 128 T N -2.105 112.437 114.554 -0.021 0.000 3.324 128 T HA 0.514 4.868 4.350 0.006 0.000 0.250 128 T C 0.689 175.680 174.700 0.485 0.000 1.059 128 T CA -0.056 62.206 62.100 0.269 0.000 0.951 128 T CB -0.724 68.287 68.868 0.237 0.000 1.030 128 T HN 0.209 nan 8.240 nan 0.000 0.576 129 A N 1.818 124.810 122.820 0.287 0.000 2.477 129 A HA 0.589 4.912 4.320 0.006 0.000 0.246 129 A C -0.059 177.713 177.584 0.314 0.000 1.078 129 A CA -0.612 51.551 52.037 0.210 0.000 0.770 129 A CB -0.371 18.699 19.000 0.116 0.000 1.011 129 A HN 0.735 nan 8.150 nan 0.000 0.494 130 F N -0.499 119.526 119.950 0.125 0.000 2.692 130 F HA 0.882 5.413 4.527 0.006 0.000 0.320 130 F C -0.323 175.521 175.800 0.072 0.000 1.123 130 F CA -0.915 57.126 58.000 0.068 0.000 0.961 130 F CB 1.373 40.399 39.000 0.043 0.000 1.383 130 F HN 0.350 nan 8.300 nan 0.000 0.483 131 T N 2.687 117.375 114.554 0.224 0.000 2.952 131 T HA 0.549 4.903 4.350 0.006 0.000 0.305 131 T C -1.196 173.606 174.700 0.169 0.000 1.064 131 T CA -0.426 61.738 62.100 0.106 0.000 1.008 131 T CB 1.754 70.641 68.868 0.031 0.000 1.078 131 T HN 0.517 nan 8.240 nan 0.000 0.459 132 I N 4.840 125.504 120.570 0.157 0.000 2.330 132 I HA 0.313 4.487 4.170 0.006 0.000 0.286 132 I C -2.058 174.100 176.117 0.069 0.000 1.025 132 I CA -3.226 58.153 61.300 0.131 0.000 1.197 132 I CB 0.611 38.710 38.000 0.166 0.000 1.358 132 I HN 0.323 nan 8.210 nan 0.000 0.467 133 P HA 0.030 nan 4.420 nan 0.000 0.269 133 P C -0.014 177.296 177.300 0.017 0.000 1.217 133 P CA -0.014 63.101 63.100 0.025 0.000 0.783 133 P CB 0.559 32.274 31.700 0.025 0.000 0.898 134 S N 0.918 116.623 115.700 0.008 0.000 2.601 134 S HA 0.263 4.737 4.470 0.006 0.000 0.271 134 S C 1.477 176.079 174.600 0.003 0.000 1.305 134 S CA -0.774 57.428 58.200 0.003 0.000 1.022 134 S CB 0.383 63.581 63.200 -0.004 0.000 0.940 134 S HN 0.360 nan 8.310 nan 0.000 0.525 135 I N 1.250 121.821 120.570 0.002 0.000 2.439 135 I HA -0.112 4.061 4.170 0.006 0.000 0.251 135 I C 0.682 176.800 176.117 0.002 0.000 1.139 135 I CA 0.773 62.073 61.300 0.001 0.000 1.438 135 I CB -0.603 37.397 38.000 0.000 0.000 1.085 135 I HN 0.795 nan 8.210 nan 0.000 0.427 136 N N 0.088 118.788 118.700 0.000 0.000 2.392 136 N HA 0.197 4.941 4.740 0.006 0.000 0.283 136 N C 0.319 175.828 175.510 -0.001 0.000 1.003 136 N CA -0.684 52.366 53.050 0.000 0.000 0.892 136 N CB 0.676 39.162 38.487 -0.001 0.000 1.193 136 N HN -0.022 nan 8.380 nan 0.000 0.487 137 N N 2.152 120.852 118.700 0.000 0.000 2.035 137 N HA -0.345 4.398 4.740 0.006 0.000 0.161 137 N C -0.391 175.117 175.510 -0.004 0.000 0.770 137 N CA 2.276 55.326 53.050 -0.001 0.000 0.860 137 N CB -0.597 37.890 38.487 -0.000 0.000 0.952 137 N HN 0.854 nan 8.380 nan 0.000 1.060 138 E N 1.808 122.004 120.200 -0.006 0.000 1.861 138 E HA 0.298 4.651 4.350 0.006 0.000 0.263 138 E C 0.155 176.748 176.600 -0.012 0.000 1.137 138 E CA -0.330 56.064 56.400 -0.010 0.000 0.944 138 E CB 0.419 30.113 29.700 -0.010 0.000 1.092 138 E HN 0.436 nan 8.360 nan 0.000 0.420 139 T N -0.858 113.688 114.554 -0.015 0.000 2.641 139 T HA 0.269 4.623 4.350 0.006 0.000 0.278 139 T C -1.607 173.079 174.700 -0.023 0.000 1.295 139 T CA -0.804 61.286 62.100 -0.017 0.000 1.102 139 T CB -0.480 68.381 68.868 -0.012 0.000 1.820 139 T HN 0.045 nan 8.240 nan 0.000 0.444 140 P HA 0.087 nan 4.420 nan 0.000 0.207 140 P C 1.015 178.291 177.300 -0.039 0.000 1.115 140 P CA 2.411 65.491 63.100 -0.033 0.000 0.956 140 P CB -0.993 30.693 31.700 -0.023 0.000 0.774 141 G N 0.076 108.862 108.800 -0.023 0.000 2.359 141 G HA2 -0.239 3.724 3.960 0.006 0.000 0.298 141 G HA3 -0.239 3.724 3.960 0.006 0.000 0.298 141 G C 0.192 175.064 174.900 -0.046 0.000 1.030 141 G CA 0.197 45.284 45.100 -0.021 0.000 1.149 141 G HN 0.561 nan 8.290 nan 0.000 0.512 142 I N -1.209 119.335 120.570 -0.043 0.000 2.826 142 I HA 0.211 4.384 4.170 0.006 0.000 0.295 142 I C 0.662 176.681 176.117 -0.164 0.000 1.213 142 I CA 0.071 61.293 61.300 -0.131 0.000 1.436 142 I CB 0.286 38.250 38.000 -0.061 0.000 1.348 142 I HN 0.061 nan 8.210 nan 0.000 0.570 143 R N 5.713 126.019 120.500 -0.322 0.000 2.338 143 R HA 0.558 4.901 4.340 0.006 0.000 0.317 143 R C -1.233 174.760 176.300 -0.512 0.000 0.968 143 R CA -0.736 55.178 56.100 -0.309 0.000 0.849 143 R CB 1.612 31.780 30.300 -0.220 0.000 1.128 143 R HN 0.630 nan 8.270 nan 0.000 0.448 144 Y N 0.337 120.278 120.300 -0.598 0.000 2.634 144 Y HA 0.346 4.900 4.550 0.006 0.000 0.340 144 Y C 0.257 175.795 175.900 -0.603 0.000 1.058 144 Y CA -0.766 56.929 58.100 -0.675 0.000 1.081 144 Y CB 2.111 39.968 38.460 -1.006 0.000 1.295 144 Y HN 0.443 nan 8.280 nan 0.000 0.487 145 Q N -0.459 119.266 119.800 -0.125 0.000 2.482 145 Q HA 0.487 4.831 4.340 0.006 0.000 0.286 145 Q C -2.209 173.847 176.000 0.093 0.000 1.007 145 Q CA -1.056 54.771 55.803 0.040 0.000 0.801 145 Q CB 1.906 30.651 28.738 0.011 0.000 1.455 145 Q HN 0.632 nan 8.270 nan 0.000 0.398 146 Y N 1.187 121.576 120.300 0.148 0.000 2.301 146 Y HA 0.255 4.809 4.550 0.006 0.000 0.328 146 Y C 0.778 176.689 175.900 0.019 0.000 1.242 146 Y CA 0.246 58.404 58.100 0.096 0.000 1.323 146 Y CB 1.016 39.486 38.460 0.017 0.000 1.266 146 Y HN 0.742 nan 8.280 nan 0.000 0.527 147 N N 0.188 118.997 118.700 0.182 0.000 2.210 147 N HA 0.101 4.844 4.740 0.006 0.000 0.203 147 N C -0.564 174.995 175.510 0.081 0.000 1.175 147 N CA 0.433 53.545 53.050 0.104 0.000 0.894 147 N CB 0.877 39.417 38.487 0.088 0.000 1.041 147 N HN 0.381 nan 8.380 nan 0.000 0.506 148 V N -2.286 117.679 119.914 0.085 0.000 3.139 148 V HA 0.561 4.685 4.120 0.006 0.000 0.310 148 V C -0.005 175.978 176.094 -0.186 0.000 1.260 148 V CA -1.135 61.147 62.300 -0.030 0.000 1.064 148 V CB 1.246 33.050 31.823 -0.032 0.000 1.160 148 V HN -0.175 nan 8.190 nan 0.000 0.470 149 L N 2.111 123.176 121.223 -0.262 0.000 2.433 149 L HA 0.366 4.710 4.340 0.006 0.000 0.275 149 L C -2.322 174.220 176.870 -0.546 0.000 1.128 149 L CA -1.184 53.452 54.840 -0.339 0.000 0.875 149 L CB 0.469 42.361 42.059 -0.277 0.000 1.171 149 L HN 0.465 nan 8.230 nan 0.000 0.463 150 P HA 0.037 nan 4.420 nan 0.000 0.276 150 P C -0.662 176.574 177.300 -0.107 0.000 1.235 150 P CA -0.492 62.173 63.100 -0.725 0.000 0.772 150 P CB 0.607 31.666 31.700 -1.069 0.000 0.871 151 Q N 2.940 122.845 119.800 0.174 0.000 2.255 151 Q HA 0.316 4.659 4.340 0.006 0.000 0.280 151 Q C 1.213 177.419 176.000 0.342 0.000 1.068 151 Q CA 1.577 57.626 55.803 0.410 0.000 0.911 151 Q CB -0.905 28.103 28.738 0.450 0.000 1.157 151 Q HN 0.783 nan 8.270 nan 0.000 0.380 152 G N 3.078 112.076 108.800 0.331 0.000 2.157 152 G HA2 -0.271 3.693 3.960 0.006 0.000 0.239 152 G HA3 -0.271 3.693 3.960 0.006 0.000 0.239 152 G C -0.539 174.523 174.900 0.270 0.000 0.982 152 G CA -0.032 45.240 45.100 0.286 0.000 0.650 152 G HN 0.627 nan 8.290 nan 0.000 0.527 153 W N 1.175 122.428 121.300 -0.079 0.000 2.448 153 W HA 0.679 5.342 4.660 0.006 0.000 0.339 153 W C 1.286 177.679 176.519 -0.210 0.000 1.124 153 W CA -0.666 56.514 57.345 -0.275 0.000 1.262 153 W CB 0.955 30.066 29.460 -0.582 0.000 1.251 153 W HN 0.028 nan 8.180 nan 0.000 0.597 154 K N 1.910 121.608 120.400 -1.171 0.000 2.015 154 K HA -0.186 4.137 4.320 0.006 0.000 0.216 154 K C 1.886 177.717 176.600 -1.281 0.000 1.052 154 K CA 2.403 58.089 56.287 -1.001 0.000 0.937 154 K CB -0.818 31.250 32.500 -0.719 0.000 0.719 154 K HN 0.768 nan 8.250 nan 0.000 0.446 155 G N -0.421 106.951 108.800 -2.380 0.000 2.484 155 G HA2 -0.145 3.819 3.960 0.006 0.000 0.218 155 G HA3 -0.145 3.819 3.960 0.006 0.000 0.218 155 G C 1.339 175.554 174.900 -1.142 0.000 1.130 155 G CA 0.686 44.396 45.100 -2.317 0.000 0.784 155 G HN 0.319 nan 8.290 nan 0.000 0.543 156 S N 2.039 117.295 115.700 -0.740 0.000 2.369 156 S HA -0.148 4.325 4.470 0.006 0.000 0.225 156 S C 0.149 174.287 174.600 -0.770 0.000 1.043 156 S CA 1.799 59.567 58.200 -0.720 0.000 1.074 156 S CB -1.165 61.504 63.200 -0.885 0.000 0.962 156 S HN 0.326 nan 8.310 nan 0.000 0.433 157 P HA -0.038 nan 4.420 nan 0.000 0.215 157 P C 1.518 178.738 177.300 -0.133 0.000 1.153 157 P CA 1.572 64.614 63.100 -0.098 0.000 0.853 157 P CB -0.137 31.535 31.700 -0.047 0.000 0.788 158 A N -0.782 121.856 122.820 -0.304 0.000 1.855 158 A HA -0.145 4.179 4.320 0.006 0.000 0.215 158 A C 2.218 179.667 177.584 -0.224 0.000 1.191 158 A CA 1.394 53.275 52.037 -0.259 0.000 0.613 158 A CB -1.587 17.211 19.000 -0.337 0.000 0.829 158 A HN 0.078 nan 8.150 nan 0.000 0.442 159 I N -1.466 118.922 120.570 -0.303 0.000 2.226 159 I HA -0.217 3.957 4.170 0.006 0.000 0.245 159 I C 2.359 178.418 176.117 -0.095 0.000 1.100 159 I CA 1.453 62.644 61.300 -0.182 0.000 1.374 159 I CB -0.333 37.561 38.000 -0.176 0.000 1.057 159 I HN 0.459 nan 8.210 nan 0.000 0.413 160 F N 1.709 121.533 119.950 -0.211 0.000 2.126 160 F HA -0.284 4.247 4.527 0.006 0.000 0.299 160 F C 2.583 178.341 175.800 -0.070 0.000 1.096 160 F CA 1.984 59.925 58.000 -0.098 0.000 1.255 160 F CB -0.716 38.295 39.000 0.019 0.000 0.997 160 F HN 0.075 nan 8.300 nan 0.000 0.479 161 Q N -0.024 119.498 119.800 -0.463 0.000 2.050 161 Q HA -0.173 4.170 4.340 0.006 0.000 0.202 161 Q C 2.260 178.043 176.000 -0.361 0.000 0.980 161 Q CA 2.188 57.681 55.803 -0.518 0.000 0.840 161 Q CB -0.202 28.369 28.738 -0.278 0.000 0.898 161 Q HN 0.474 nan 8.270 nan 0.000 0.424 162 S N 0.542 116.109 115.700 -0.223 0.000 2.359 162 S HA -0.145 4.329 4.470 0.006 0.000 0.224 162 S C 2.111 176.605 174.600 -0.178 0.000 1.035 162 S CA 1.353 59.462 58.200 -0.151 0.000 1.018 162 S CB -0.303 62.846 63.200 -0.086 0.000 0.876 162 S HN 0.371 nan 8.310 nan 0.000 0.448 163 S N 1.668 117.256 115.700 -0.187 0.000 2.353 163 S HA -0.080 4.394 4.470 0.006 0.000 0.222 163 S C 1.957 176.389 174.600 -0.280 0.000 1.035 163 S CA 1.196 59.285 58.200 -0.184 0.000 1.025 163 S CB -0.387 62.758 63.200 -0.092 0.000 0.902 163 S HN 0.296 nan 8.310 nan 0.000 0.440 164 M N 1.456 120.831 119.600 -0.375 0.000 2.144 164 M HA -0.106 4.378 4.480 0.006 0.000 0.260 164 M C 2.200 178.329 176.300 -0.285 0.000 1.067 164 M CA 1.530 56.598 55.300 -0.385 0.000 1.095 164 M CB -1.951 30.301 32.600 -0.580 0.000 1.365 164 M HN 0.334 nan 8.290 nan 0.000 0.406 165 T N 0.062 114.467 114.554 -0.249 0.000 2.708 165 T HA -0.143 4.210 4.350 0.006 0.000 0.266 165 T C 1.923 176.542 174.700 -0.134 0.000 1.037 165 T CA 1.243 63.244 62.100 -0.164 0.000 1.146 165 T CB -0.049 68.740 68.868 -0.132 0.000 0.865 165 T HN 0.379 nan 8.240 nan 0.000 0.435 166 K N 0.636 120.944 120.400 -0.154 0.000 2.002 166 K HA 0.010 4.334 4.320 0.006 0.000 0.209 166 K C 2.256 178.756 176.600 -0.167 0.000 1.048 166 K CA 1.262 57.472 56.287 -0.128 0.000 0.930 166 K CB -0.408 32.017 32.500 -0.125 0.000 0.714 166 K HN 0.304 nan 8.250 nan 0.000 0.438 167 I N 0.835 121.195 120.570 -0.351 0.000 2.315 167 I HA -0.275 3.899 4.170 0.006 0.000 0.251 167 I C 1.624 177.686 176.117 -0.091 0.000 1.125 167 I CA 0.976 61.958 61.300 -0.529 0.000 1.392 167 I CB -0.087 37.396 38.000 -0.862 0.000 1.065 167 I HN 0.103 nan 8.210 nan 0.000 0.424 168 L N -0.119 121.065 121.223 -0.066 0.000 2.567 168 L HA 0.037 4.380 4.340 0.006 0.000 0.225 168 L C 2.054 178.963 176.870 0.064 0.000 1.119 168 L CA 0.917 55.779 54.840 0.035 0.000 0.871 168 L CB -0.506 41.534 42.059 -0.031 0.000 1.036 168 L HN 0.138 nan 8.230 nan 0.000 0.459 169 E N 0.255 120.477 120.200 0.037 0.000 2.033 169 E HA -0.248 4.106 4.350 0.006 0.000 0.199 169 E C -0.581 176.055 176.600 0.061 0.000 1.011 169 E CA 1.743 58.166 56.400 0.039 0.000 0.815 169 E CB -1.236 28.482 29.700 0.029 0.000 0.755 169 E HN 0.383 nan 8.360 nan 0.000 0.451 170 P HA -0.194 nan 4.420 nan 0.000 0.213 170 P C 1.238 178.540 177.300 0.005 0.000 1.170 170 P CA 1.041 64.184 63.100 0.072 0.000 0.898 170 P CB -0.151 31.644 31.700 0.158 0.000 0.787 171 F N 0.308 120.138 119.950 -0.199 0.000 2.184 171 F HA -0.244 4.286 4.527 0.006 0.000 0.301 171 F C 2.232 177.957 175.800 -0.125 0.000 1.076 171 F CA 1.602 59.443 58.000 -0.266 0.000 1.295 171 F CB -0.211 38.545 39.000 -0.408 0.000 1.026 171 F HN -0.225 nan 8.300 nan 0.000 0.494 172 R N 0.346 120.910 120.500 0.107 0.000 2.090 172 R HA -0.125 4.218 4.340 0.006 0.000 0.228 172 R C 2.359 178.650 176.300 -0.015 0.000 1.110 172 R CA 1.547 57.684 56.100 0.061 0.000 0.973 172 R CB -0.326 30.012 30.300 0.065 0.000 0.869 172 R HN 0.394 nan 8.270 nan 0.000 0.440 173 K N 0.421 120.806 120.400 -0.025 0.000 2.155 173 K HA -0.127 4.196 4.320 0.006 0.000 0.203 173 K C 1.960 178.515 176.600 -0.075 0.000 1.052 173 K CA 1.085 57.351 56.287 -0.035 0.000 0.948 173 K CB -0.089 32.401 32.500 -0.017 0.000 0.728 173 K HN 0.048 nan 8.250 nan 0.000 0.448 174 Q N 1.145 120.865 119.800 -0.134 0.000 2.172 174 Q HA -0.041 4.303 4.340 0.006 0.000 0.200 174 Q C -0.153 175.717 176.000 -0.216 0.000 0.964 174 Q CA 0.951 56.638 55.803 -0.194 0.000 0.855 174 Q CB 0.244 28.800 28.738 -0.302 0.000 0.918 174 Q HN 0.406 nan 8.270 nan 0.000 0.444 175 N N 1.525 120.086 118.700 -0.232 0.000 2.841 175 N HA 0.198 4.942 4.740 0.006 0.000 0.257 175 N C -2.471 172.998 175.510 -0.069 0.000 1.396 175 N CA -1.034 51.912 53.050 -0.173 0.000 0.823 175 N CB 1.506 39.838 38.487 -0.259 0.000 1.162 175 N HN 0.192 nan 8.380 nan 0.000 0.503 176 P HA 0.083 nan 4.420 nan 0.000 0.258 176 P C -0.388 176.909 177.300 -0.005 0.000 1.559 176 P CA 0.371 63.460 63.100 -0.018 0.000 0.855 176 P CB -0.032 31.656 31.700 -0.020 0.000 1.594 177 D N -1.233 119.167 120.400 0.001 0.000 2.538 177 D HA 0.131 4.775 4.640 0.006 0.000 0.241 177 D C 0.214 176.535 176.300 0.035 0.000 1.297 177 D CA -0.110 53.898 54.000 0.013 0.000 0.804 177 D CB 0.400 41.204 40.800 0.007 0.000 1.122 177 D HN 0.240 nan 8.370 nan 0.000 0.519 178 I N 2.266 122.864 120.570 0.046 0.000 2.418 178 I HA 0.204 4.377 4.170 0.006 0.000 0.287 178 I C 0.000 176.163 176.117 0.076 0.000 1.008 178 I CA -1.324 60.024 61.300 0.080 0.000 1.104 178 I CB 2.340 40.407 38.000 0.112 0.000 1.264 178 I HN -0.162 nan 8.210 nan 0.000 0.438 179 V N 5.520 125.475 119.914 0.068 0.000 2.509 179 V HA 0.605 4.729 4.120 0.006 0.000 0.284 179 V C -0.240 175.900 176.094 0.076 0.000 1.047 179 V CA -0.303 62.030 62.300 0.056 0.000 0.952 179 V CB 1.380 33.215 31.823 0.020 0.000 0.988 179 V HN 0.518 nan 8.190 nan 0.000 0.469 180 I N 5.230 125.847 120.570 0.078 0.000 2.498 180 I HA 0.491 4.664 4.170 0.006 0.000 0.290 180 I C -1.345 174.839 176.117 0.110 0.000 1.032 180 I CA -0.619 60.731 61.300 0.083 0.000 1.073 180 I CB 2.101 40.128 38.000 0.045 0.000 1.251 180 I HN 0.831 nan 8.210 nan 0.000 0.426 181 Y N 6.035 126.332 120.300 -0.005 0.000 2.373 181 Y HA 0.373 4.927 4.550 0.006 0.000 0.336 181 Y C -0.652 175.276 175.900 0.047 0.000 0.979 181 Y CA -0.497 57.586 58.100 -0.029 0.000 1.080 181 Y CB 1.567 39.940 38.460 -0.146 0.000 1.190 181 Y HN 0.550 nan 8.280 nan 0.000 0.446 182 Q N 5.147 124.591 119.800 -0.592 0.000 2.235 182 Q HA 0.324 4.667 4.340 0.006 0.000 0.250 182 Q C -2.133 173.560 176.000 -0.511 0.000 0.909 182 Q CA -0.744 54.824 55.803 -0.391 0.000 0.910 182 Q CB 1.324 29.874 28.738 -0.312 0.000 1.223 182 Q HN 0.829 nan 8.270 nan 0.000 0.432 183 Y N 6.011 126.202 120.300 -0.181 0.000 2.287 183 Y HA 0.185 4.738 4.550 0.006 0.000 0.321 183 Y C -0.386 175.590 175.900 0.128 0.000 1.173 183 Y CA -0.551 57.562 58.100 0.022 0.000 1.124 183 Y CB 0.652 39.289 38.460 0.295 0.000 1.201 183 Y HN 0.881 nan 8.280 nan 0.000 0.421 184 M N 1.485 120.886 119.600 -0.332 0.000 7.319 184 M HA -0.353 4.131 4.480 0.006 0.000 0.213 184 M C -0.086 176.248 176.300 0.055 0.000 0.480 184 M CA 1.734 56.940 55.300 -0.156 0.000 1.311 184 M CB -1.431 31.073 32.600 -0.161 0.000 0.421 184 M HN 0.803 nan 8.290 nan 0.000 0.606 185 D N 2.065 122.486 120.400 0.036 0.000 3.072 185 D HA 0.425 5.069 4.640 0.006 0.000 0.250 185 D C -1.247 175.082 176.300 0.049 0.000 1.304 185 D CA 0.224 54.243 54.000 0.031 0.000 0.861 185 D CB -0.223 40.522 40.800 -0.092 0.000 1.062 185 D HN 0.331 nan 8.370 nan 0.000 0.481 186 D N -0.327 120.127 120.400 0.090 0.000 2.819 186 D HA 0.375 5.018 4.640 0.006 0.000 0.232 186 D C -1.252 175.062 176.300 0.023 0.000 1.160 186 D CA -0.650 53.365 54.000 0.024 0.000 0.858 186 D CB 2.111 42.952 40.800 0.067 0.000 1.610 186 D HN -0.071 nan 8.370 nan 0.000 0.481 187 L N 3.051 124.224 121.223 -0.083 0.000 2.388 187 L HA 0.415 4.759 4.340 0.006 0.000 0.267 187 L C -1.767 175.046 176.870 -0.096 0.000 0.995 187 L CA -0.559 54.257 54.840 -0.042 0.000 0.864 187 L CB 0.344 42.376 42.059 -0.044 0.000 1.216 187 L HN 0.381 nan 8.230 nan 0.000 0.430 188 Y N 3.959 124.226 120.300 -0.054 0.000 2.365 188 Y HA 0.498 5.052 4.550 0.006 0.000 0.340 188 Y C 0.138 176.017 175.900 -0.034 0.000 1.016 188 Y CA -0.237 57.808 58.100 -0.093 0.000 1.196 188 Y CB 1.206 39.575 38.460 -0.151 0.000 1.167 188 Y HN 0.256 nan 8.280 nan 0.000 0.509 189 V N 3.464 123.449 119.914 0.120 0.000 2.448 189 V HA 0.791 4.915 4.120 0.006 0.000 0.295 189 V C 0.263 176.478 176.094 0.202 0.000 1.025 189 V CA -0.773 61.600 62.300 0.122 0.000 0.859 189 V CB 1.489 33.348 31.823 0.060 0.000 0.988 189 V HN 0.906 nan 8.190 nan 0.000 0.431 190 G N 2.042 110.948 108.800 0.176 0.000 2.519 190 G HA2 0.734 4.698 3.960 0.006 0.000 0.307 190 G HA3 0.734 4.698 3.960 0.006 0.000 0.307 190 G C -1.033 173.981 174.900 0.190 0.000 1.266 190 G CA -0.570 44.637 45.100 0.178 0.000 0.970 190 G HN 0.812 nan 8.290 nan 0.000 0.481 191 S N -0.706 115.103 115.700 0.182 0.000 2.578 191 S HA 0.369 4.842 4.470 0.006 0.000 0.272 191 S C -1.219 173.434 174.600 0.089 0.000 1.145 191 S CA -0.621 57.683 58.200 0.173 0.000 0.835 191 S CB 1.861 65.256 63.200 0.324 0.000 1.104 191 S HN 0.417 nan 8.310 nan 0.000 0.458 192 D N 2.090 122.532 120.400 0.069 0.000 2.395 192 D HA 0.250 4.894 4.640 0.006 0.000 0.226 192 D C 0.030 176.359 176.300 0.048 0.000 1.146 192 D CA 0.170 54.192 54.000 0.037 0.000 0.830 192 D CB 0.080 40.893 40.800 0.022 0.000 0.958 192 D HN 0.411 nan 8.370 nan 0.000 0.501 193 L N 0.983 122.260 121.223 0.089 0.000 2.397 193 L HA 0.163 4.507 4.340 0.006 0.000 0.271 193 L C 0.937 177.851 176.870 0.074 0.000 1.148 193 L CA -0.498 54.398 54.840 0.093 0.000 0.825 193 L CB 0.644 42.790 42.059 0.145 0.000 1.117 193 L HN -0.224 nan 8.230 nan 0.000 0.456 194 E N 2.298 122.531 120.200 0.054 0.000 2.442 194 E HA -0.067 4.287 4.350 0.006 0.000 0.262 194 E C 1.290 177.927 176.600 0.061 0.000 1.004 194 E CA -0.148 56.276 56.400 0.040 0.000 0.928 194 E CB 0.616 30.334 29.700 0.031 0.000 0.937 194 E HN 0.475 nan 8.360 nan 0.000 0.446 195 I N 2.085 122.681 120.570 0.042 0.000 2.231 195 I HA -0.314 3.859 4.170 0.006 0.000 0.251 195 I C 1.399 177.573 176.117 0.095 0.000 1.076 195 I CA 2.480 63.814 61.300 0.057 0.000 1.347 195 I CB -1.747 36.269 38.000 0.027 0.000 1.038 195 I HN 0.540 nan 8.210 nan 0.000 0.429 196 G N 0.248 109.091 108.800 0.072 0.000 2.394 196 G HA2 -0.293 3.670 3.960 0.006 0.000 0.214 196 G HA3 -0.293 3.670 3.960 0.006 0.000 0.214 196 G C 1.518 176.464 174.900 0.078 0.000 1.176 196 G CA 0.911 46.051 45.100 0.067 0.000 0.786 196 G HN 0.520 nan 8.290 nan 0.000 0.533 197 Q N 0.202 120.050 119.800 0.079 0.000 2.061 197 Q HA -0.158 4.186 4.340 0.006 0.000 0.204 197 Q C 2.144 178.201 176.000 0.094 0.000 0.984 197 Q CA 2.274 58.121 55.803 0.073 0.000 0.846 197 Q CB -0.705 28.072 28.738 0.064 0.000 0.902 197 Q HN 0.720 nan 8.270 nan 0.000 0.421 198 H N -0.376 118.719 119.070 0.041 0.000 2.290 198 H HA -0.055 4.505 4.556 0.006 0.000 0.298 198 H C 2.033 177.396 175.328 0.058 0.000 1.087 198 H CA 2.087 58.166 56.048 0.053 0.000 1.291 198 H CB -0.036 29.756 29.762 0.050 0.000 1.369 198 H HN 0.061 nan 8.280 nan 0.000 0.492 199 R N -0.015 120.589 120.500 0.173 0.000 2.117 199 R HA -0.132 4.212 4.340 0.006 0.000 0.243 199 R C 1.938 178.256 176.300 0.031 0.000 1.143 199 R CA 2.016 58.180 56.100 0.107 0.000 0.968 199 R CB -0.753 29.613 30.300 0.111 0.000 0.863 199 R HN 0.485 nan 8.270 nan 0.000 0.444 200 T N 0.550 115.124 114.554 0.033 0.000 2.770 200 T HA -0.079 4.275 4.350 0.006 0.000 0.263 200 T C 1.747 176.462 174.700 0.025 0.000 1.039 200 T CA 1.255 63.373 62.100 0.030 0.000 1.142 200 T CB -0.117 68.772 68.868 0.035 0.000 0.868 200 T HN 0.079 nan 8.240 nan 0.000 0.435 201 K N 1.089 121.491 120.400 0.004 0.000 2.103 201 K HA -0.005 4.319 4.320 0.006 0.000 0.207 201 K C 1.990 178.622 176.600 0.052 0.000 1.048 201 K CA 0.878 57.192 56.287 0.045 0.000 0.930 201 K CB -0.664 31.839 32.500 0.006 0.000 0.716 201 K HN 0.224 nan 8.250 nan 0.000 0.444 202 I N 1.197 121.713 120.570 -0.090 0.000 2.179 202 I HA -0.214 3.959 4.170 0.006 0.000 0.242 202 I C 1.891 177.991 176.117 -0.027 0.000 1.088 202 I CA 1.378 62.620 61.300 -0.097 0.000 1.357 202 I CB -1.001 36.926 38.000 -0.121 0.000 1.051 202 I HN 0.253 nan 8.210 nan 0.000 0.409 203 E N 0.509 120.714 120.200 0.007 0.000 2.153 203 E HA -0.250 4.104 4.350 0.006 0.000 0.194 203 E C 2.022 178.656 176.600 0.057 0.000 0.988 203 E CA 0.925 57.343 56.400 0.030 0.000 0.811 203 E CB -0.137 29.586 29.700 0.037 0.000 0.746 203 E HN 0.579 nan 8.360 nan 0.000 0.466 204 E N 0.688 120.948 120.200 0.099 0.000 2.047 204 E HA -0.129 4.224 4.350 0.006 0.000 0.191 204 E C 2.271 178.977 176.600 0.176 0.000 0.987 204 E CA 0.418 56.933 56.400 0.191 0.000 0.799 204 E CB -0.043 29.823 29.700 0.276 0.000 0.752 204 E HN 0.156 nan 8.360 nan 0.000 0.449 205 L N 0.792 121.995 121.223 -0.034 0.000 2.042 205 L HA -0.210 4.133 4.340 0.006 0.000 0.210 205 L C 2.621 179.384 176.870 -0.178 0.000 1.076 205 L CA 1.474 56.002 54.840 -0.520 0.000 0.749 205 L CB -0.294 41.394 42.059 -0.617 0.000 0.893 205 L HN 0.209 nan 8.230 nan 0.000 0.432 206 R N -0.792 119.667 120.500 -0.068 0.000 2.103 206 R HA -0.214 4.130 4.340 0.006 0.000 0.242 206 R C 2.211 178.535 176.300 0.041 0.000 1.142 206 R CA 1.511 57.604 56.100 -0.011 0.000 0.960 206 R CB -0.234 30.069 30.300 0.006 0.000 0.858 206 R HN 0.470 nan 8.270 nan 0.000 0.439 207 Q N -0.422 119.423 119.800 0.074 0.000 2.124 207 Q HA -0.188 4.156 4.340 0.006 0.000 0.202 207 Q C 1.916 178.008 176.000 0.153 0.000 0.977 207 Q CA 1.557 57.422 55.803 0.105 0.000 0.850 207 Q CB -0.531 28.276 28.738 0.116 0.000 0.901 207 Q HN 0.511 nan 8.270 nan 0.000 0.429 208 H N 0.298 119.422 119.070 0.090 0.000 2.456 208 H HA 0.005 4.565 4.556 0.006 0.000 0.296 208 H C 1.758 177.224 175.328 0.229 0.000 1.079 208 H CA 1.082 57.230 56.048 0.167 0.000 1.322 208 H CB 0.052 29.889 29.762 0.125 0.000 1.388 208 H HN 0.112 nan 8.280 nan 0.000 0.538 209 L N -0.978 120.315 121.223 0.116 0.000 2.127 209 L HA -0.077 4.266 4.340 0.006 0.000 0.203 209 L C 2.134 179.093 176.870 0.149 0.000 1.080 209 L CA 0.115 55.012 54.840 0.096 0.000 0.768 209 L CB -0.284 41.799 42.059 0.041 0.000 0.924 209 L HN 0.270 nan 8.230 nan 0.000 0.444 210 L N 0.726 122.011 121.223 0.105 0.000 2.127 210 L HA -0.190 4.154 4.340 0.006 0.000 0.211 210 L C 2.730 179.645 176.870 0.075 0.000 1.089 210 L CA 1.776 56.666 54.840 0.083 0.000 0.757 210 L CB -0.857 41.236 42.059 0.057 0.000 0.899 210 L HN 0.315 nan 8.230 nan 0.000 0.434 211 R N -1.958 118.578 120.500 0.061 0.000 2.152 211 R HA -0.208 4.135 4.340 0.006 0.000 0.232 211 R C 1.718 177.940 176.300 -0.129 0.000 1.117 211 R CA 1.701 57.754 56.100 -0.079 0.000 0.981 211 R CB -0.270 29.913 30.300 -0.194 0.000 0.870 211 R HN 0.398 nan 8.270 nan 0.000 0.451 212 W N -1.037 120.225 121.300 -0.063 0.000 3.220 212 W HA 0.317 4.981 4.660 0.006 0.000 0.328 212 W C 1.125 177.646 176.519 0.004 0.000 1.205 212 W CA 0.480 57.805 57.345 -0.033 0.000 1.773 212 W CB 0.636 30.068 29.460 -0.047 0.000 1.086 212 W HN 0.253 nan 8.180 nan 0.000 0.622 213 G N 0.179 109.100 108.800 0.201 0.000 2.179 213 G HA2 -0.258 3.706 3.960 0.006 0.000 0.220 213 G HA3 -0.258 3.706 3.960 0.006 0.000 0.220 213 G C 0.127 175.096 174.900 0.116 0.000 0.990 213 G CA -0.351 44.830 45.100 0.135 0.000 0.646 213 G HN 0.103 nan 8.290 nan 0.000 0.517 214 L N 2.850 124.151 121.223 0.131 0.000 2.415 214 L HA 0.322 4.665 4.340 0.006 0.000 0.269 214 L C 1.249 178.155 176.870 0.060 0.000 1.244 214 L CA 0.334 55.230 54.840 0.093 0.000 1.113 214 L CB 0.084 42.202 42.059 0.099 0.000 1.352 214 L HN 0.227 nan 8.230 nan 0.000 0.433 215 T N 2.087 116.666 114.554 0.043 0.000 2.765 215 T HA 0.115 4.469 4.350 0.006 0.000 0.284 215 T C 0.567 175.275 174.700 0.013 0.000 0.946 215 T CA -0.295 61.820 62.100 0.025 0.000 1.185 215 T CB -0.083 68.793 68.868 0.013 0.000 0.887 215 T HN 0.635 nan 8.240 nan 0.000 0.532 216 T N 6.019 120.582 114.554 0.015 0.000 2.944 216 T HA 0.659 5.013 4.350 0.006 0.000 0.284 216 T C -2.507 172.200 174.700 0.012 0.000 1.010 216 T CA -1.618 60.486 62.100 0.008 0.000 1.025 216 T CB 1.328 70.198 68.868 0.003 0.000 1.079 216 T HN 0.491 nan 8.240 nan 0.000 0.516 217 P HA 0.350 nan 4.420 nan 0.000 0.282 217 P C -0.796 176.535 177.300 0.052 0.000 1.249 217 P CA -0.450 62.670 63.100 0.034 0.000 0.806 217 P CB 0.861 32.582 31.700 0.035 0.000 0.984 218 D N 1.299 121.748 120.400 0.081 0.000 2.344 218 D HA 0.019 4.663 4.640 0.006 0.000 0.244 218 D C 1.182 177.525 176.300 0.072 0.000 1.134 218 D CA -0.183 53.862 54.000 0.076 0.000 0.930 218 D CB 1.244 42.096 40.800 0.088 0.000 1.175 218 D HN 0.235 nan 8.370 nan 0.000 0.437 219 K N 1.268 121.695 120.400 0.044 0.000 2.442 219 K HA -0.142 4.181 4.320 0.006 0.000 0.200 219 K C 1.274 177.869 176.600 -0.008 0.000 1.045 219 K CA 1.369 57.674 56.287 0.031 0.000 0.937 219 K CB 0.142 32.660 32.500 0.031 0.000 0.757 219 K HN 0.194 nan 8.250 nan 0.000 0.474 220 K N -0.835 119.534 120.400 -0.051 0.000 2.366 220 K HA -0.055 4.269 4.320 0.006 0.000 0.198 220 K C 0.572 176.929 176.600 -0.405 0.000 1.044 220 K CA 1.014 57.166 56.287 -0.226 0.000 0.973 220 K CB 0.046 32.368 32.500 -0.296 0.000 0.767 220 K HN 0.452 nan 8.250 nan 0.000 0.475 221 H N -0.465 118.616 119.070 0.019 0.000 2.916 221 H HA 0.200 4.760 4.556 0.006 0.000 0.262 221 H C -0.186 175.156 175.328 0.024 0.000 1.178 221 H CA -0.353 55.706 56.048 0.018 0.000 1.090 221 H CB 0.655 30.424 29.762 0.012 0.000 1.657 221 H HN 0.042 nan 8.280 nan 0.000 0.601 222 Q N 1.189 121.052 119.800 0.106 0.000 2.417 222 Q HA 0.188 4.531 4.340 0.006 0.000 0.241 222 Q C -0.226 175.832 176.000 0.096 0.000 1.008 222 Q CA -0.047 55.809 55.803 0.089 0.000 0.901 222 Q CB 1.219 30.002 28.738 0.076 0.000 1.259 222 Q HN 0.247 nan 8.270 nan 0.000 0.489 223 K N 1.956 122.428 120.400 0.121 0.000 2.276 223 K HA 0.135 4.458 4.320 0.006 0.000 0.283 223 K C -0.452 176.267 176.600 0.199 0.000 1.044 223 K CA -0.224 56.163 56.287 0.168 0.000 0.944 223 K CB 0.703 33.342 32.500 0.231 0.000 1.012 223 K HN 0.357 nan 8.250 nan 0.000 0.472 224 E N 2.941 123.172 120.200 0.051 0.000 2.222 224 E HA 0.316 4.669 4.350 0.006 0.000 0.272 224 E C -2.338 174.023 176.600 -0.397 0.000 0.982 224 E CA -2.310 54.033 56.400 -0.095 0.000 0.842 224 E CB 0.927 30.584 29.700 -0.070 0.000 1.144 224 E HN 0.331 nan 8.360 nan 0.000 0.397 225 P HA 0.094 nan 4.420 nan 0.000 0.270 225 P C -2.186 174.805 177.300 -0.516 0.000 1.223 225 P CA -0.655 61.906 63.100 -0.899 0.000 0.785 225 P CB -0.212 31.091 31.700 -0.663 0.000 0.923 226 P HA 0.198 nan 4.420 nan 0.000 0.274 226 P C -1.073 175.982 177.300 -0.408 0.000 1.246 226 P CA -0.033 62.682 63.100 -0.642 0.000 0.795 226 P CB 0.442 31.777 31.700 -0.609 0.000 1.006 227 F N 0.782 120.777 119.950 0.075 0.000 2.303 227 F HA 0.182 4.712 4.527 0.006 0.000 0.368 227 F C 0.567 176.531 175.800 0.273 0.000 1.105 227 F CA -0.763 57.353 58.000 0.194 0.000 1.153 227 F CB 0.377 39.528 39.000 0.251 0.000 1.362 227 F HN -0.038 nan 8.300 nan 0.000 0.511 228 L N 3.474 124.936 121.223 0.398 0.000 2.536 228 L HA -0.022 4.321 4.340 0.006 0.000 0.282 228 L C -0.570 176.559 176.870 0.432 0.000 1.174 228 L CA 0.178 55.232 54.840 0.357 0.000 0.989 228 L CB -1.005 41.195 42.059 0.236 0.000 1.311 228 L HN 0.702 nan 8.230 nan 0.000 0.455 229 W N 5.838 127.297 121.300 0.266 0.000 2.656 229 W HA 0.418 5.081 4.660 0.005 0.000 0.327 229 W C 0.436 177.097 176.519 0.236 0.000 1.041 229 W CA -1.101 56.360 57.345 0.193 0.000 1.229 229 W CB 1.082 30.596 29.460 0.089 0.000 1.397 229 W HN 0.418 nan 8.180 nan 0.000 0.479 230 M N 6.553 125.850 119.600 -0.505 0.000 2.217 230 M HA -0.261 4.222 4.480 0.006 0.000 0.187 230 M C 1.291 177.331 176.300 -0.434 0.000 0.642 230 M CA 1.894 56.835 55.300 -0.598 0.000 0.450 230 M CB -1.442 30.519 32.600 -1.065 0.000 1.039 230 M HN 1.235 nan 8.290 nan 0.000 0.916 231 G N -1.116 107.524 108.800 -0.268 0.000 2.155 231 G HA2 -0.300 3.664 3.960 0.006 0.000 0.257 231 G HA3 -0.300 3.664 3.960 0.006 0.000 0.257 231 G C -0.365 174.569 174.900 0.057 0.000 0.983 231 G CA 0.684 45.641 45.100 -0.238 0.000 0.676 231 G HN 0.635 nan 8.290 nan 0.000 0.528 232 Y N -0.745 119.753 120.300 0.329 0.000 2.654 232 Y HA 0.718 5.271 4.550 0.005 0.000 0.327 232 Y C 0.649 176.781 175.900 0.387 0.000 1.122 232 Y CA -1.263 57.095 58.100 0.430 0.000 1.227 232 Y CB 1.413 40.140 38.460 0.445 0.000 1.370 232 Y HN 0.070 nan 8.280 nan 0.000 0.528 233 E N 1.475 122.047 120.200 0.620 0.000 2.761 233 E HA 0.286 4.640 4.350 0.006 0.000 0.266 233 E C -1.845 175.072 176.600 0.528 0.000 1.097 233 E CA -0.463 56.219 56.400 0.471 0.000 0.773 233 E CB 0.433 30.368 29.700 0.392 0.000 1.453 233 E HN 0.373 nan 8.360 nan 0.000 0.388 234 L N 4.428 125.937 121.223 0.477 0.000 2.360 234 L HA 0.294 4.638 4.340 0.006 0.000 0.276 234 L C 0.330 177.383 176.870 0.304 0.000 1.121 234 L CA 0.467 55.587 54.840 0.465 0.000 0.845 234 L CB 0.057 42.381 42.059 0.441 0.000 1.143 234 L HN 0.584 nan 8.230 nan 0.000 0.452 235 H N 4.215 123.464 119.070 0.298 0.000 2.771 235 H HA 0.268 4.828 4.556 0.006 0.000 0.367 235 H C -1.640 173.869 175.328 0.302 0.000 1.172 235 H CA -1.608 54.550 56.048 0.184 0.000 1.186 235 H CB 2.066 31.883 29.762 0.092 0.000 1.790 235 H HN 0.273 nan 8.280 nan 0.000 0.556 236 P HA -0.158 nan 4.420 nan 0.000 0.216 236 P C 0.826 178.317 177.300 0.319 0.000 1.150 236 P CA 1.578 64.809 63.100 0.220 0.000 0.837 236 P CB 0.348 32.113 31.700 0.108 0.000 0.786 237 D N -1.803 118.807 120.400 0.350 0.000 2.454 237 D HA 0.029 4.673 4.640 0.006 0.000 0.219 237 D C 0.677 177.129 176.300 0.254 0.000 1.081 237 D CA 0.334 54.536 54.000 0.336 0.000 0.867 237 D CB 0.327 41.211 40.800 0.140 0.000 1.054 237 D HN 0.286 nan 8.370 nan 0.000 0.500 238 K N -0.556 119.888 120.400 0.072 0.000 2.349 238 K HA 0.589 4.913 4.320 0.006 0.000 0.243 238 K C -0.807 175.663 176.600 -0.217 0.000 1.058 238 K CA -1.115 55.016 56.287 -0.259 0.000 0.871 238 K CB 2.198 34.435 32.500 -0.438 0.000 1.337 238 K HN 0.175 nan 8.250 nan 0.000 0.469 239 W N -0.491 120.593 121.300 -0.360 0.000 3.025 239 W HA 0.650 5.314 4.660 0.006 0.000 0.343 239 W C -1.757 174.747 176.519 -0.025 0.000 1.246 239 W CA -0.748 56.508 57.345 -0.148 0.000 1.178 239 W CB 1.134 30.440 29.460 -0.257 0.000 1.463 239 W HN 0.899 nan 8.180 nan 0.000 0.578 240 T N -0.137 114.505 114.554 0.147 0.000 2.660 240 T HA 0.414 4.768 4.350 0.006 0.000 0.299 240 T C -1.507 173.461 174.700 0.447 0.000 1.763 240 T CA 0.178 62.186 62.100 -0.154 0.000 0.959 240 T CB 0.677 69.451 68.868 -0.158 0.000 1.935 240 T HN 1.212 nan 8.240 nan 0.000 0.470 241 V N 0.623 120.725 119.914 0.314 0.000 2.732 241 V HA 0.697 4.821 4.120 0.006 0.000 0.310 241 V C 0.095 176.415 176.094 0.376 0.000 1.053 241 V CA -0.843 61.726 62.300 0.449 0.000 0.957 241 V CB 1.259 33.291 31.823 0.348 0.000 1.018 241 V HN 0.973 nan 8.190 nan 0.000 0.452 242 Q N 2.700 122.719 119.800 0.365 0.000 2.263 242 Q HA 0.193 4.537 4.340 0.006 0.000 0.289 242 Q C -2.216 173.917 176.000 0.222 0.000 1.061 242 Q CA -0.980 54.971 55.803 0.247 0.000 0.927 242 Q CB -0.027 28.809 28.738 0.163 0.000 1.154 242 Q HN 0.609 nan 8.270 nan 0.000 0.378 243 P HA -0.143 nan 4.420 nan 0.000 0.257 243 P C -0.792 176.571 177.300 0.104 0.000 1.153 243 P CA 0.731 63.916 63.100 0.142 0.000 0.762 243 P CB 0.248 32.014 31.700 0.110 0.000 0.743 244 I N 4.323 124.943 120.570 0.082 0.000 2.321 244 I HA 0.328 4.502 4.170 0.006 0.000 0.291 244 I C -0.688 175.435 176.117 0.010 0.000 0.998 244 I CA -0.870 60.458 61.300 0.047 0.000 1.227 244 I CB 0.975 39.003 38.000 0.046 0.000 1.368 244 I HN 0.012 nan 8.210 nan 0.000 0.466 245 V N 8.684 128.609 119.914 0.017 0.000 2.370 245 V HA 0.425 4.549 4.120 0.006 0.000 0.283 245 V C -0.290 175.818 176.094 0.022 0.000 1.023 245 V CA -0.587 61.722 62.300 0.014 0.000 0.857 245 V CB 1.490 33.321 31.823 0.013 0.000 0.985 245 V HN 0.626 nan 8.190 nan 0.000 0.443 246 L N 8.665 129.906 121.223 0.031 0.000 2.290 246 L HA 0.457 4.800 4.340 0.006 0.000 0.284 246 L C -1.926 174.996 176.870 0.086 0.000 1.078 246 L CA -1.624 53.261 54.840 0.074 0.000 0.815 246 L CB 1.084 43.189 42.059 0.077 0.000 1.162 246 L HN 0.512 nan 8.230 nan 0.000 0.435 247 P HA 0.008 nan 4.420 nan 0.000 0.267 247 P C -0.396 176.945 177.300 0.069 0.000 1.200 247 P CA -0.130 62.966 63.100 -0.007 0.000 0.772 247 P CB 0.592 32.173 31.700 -0.200 0.000 0.855 248 E N 1.839 122.035 120.200 -0.008 0.000 2.947 248 E HA 0.109 4.463 4.350 0.006 0.000 0.229 248 E C -0.472 176.114 176.600 -0.024 0.000 1.158 248 E CA -0.270 56.160 56.400 0.051 0.000 1.441 248 E CB -0.462 29.256 29.700 0.029 0.000 1.414 248 E HN 0.198 nan 8.360 nan 0.000 0.432 249 K N 0.190 120.490 120.400 -0.167 0.000 2.138 249 K HA 0.158 4.481 4.320 0.006 0.000 0.251 249 K C 0.121 176.699 176.600 -0.037 0.000 1.015 249 K CA -0.380 55.696 56.287 -0.351 0.000 0.917 249 K CB 0.854 32.691 32.500 -1.107 0.000 1.021 249 K HN 0.157 nan 8.250 nan 0.000 0.485 250 D N -0.223 120.142 120.400 -0.058 0.000 2.431 250 D HA -0.037 4.607 4.640 0.006 0.000 0.235 250 D C 0.309 176.690 176.300 0.134 0.000 0.980 250 D CA 0.819 54.864 54.000 0.076 0.000 0.912 250 D CB 0.465 41.280 40.800 0.026 0.000 1.056 250 D HN 0.278 nan 8.370 nan 0.000 0.494 251 S N -0.355 115.344 115.700 -0.002 0.000 2.451 251 S HA 0.423 4.897 4.470 0.006 0.000 0.301 251 S C -1.627 172.945 174.600 -0.046 0.000 1.116 251 S CA -0.662 57.569 58.200 0.052 0.000 1.093 251 S CB 0.576 63.773 63.200 -0.005 0.000 1.017 251 S HN 0.017 nan 8.310 nan 0.000 0.482 252 W N 2.756 124.052 121.300 -0.007 0.000 2.538 252 W HA 0.411 5.076 4.660 0.008 0.000 0.322 252 W C 0.204 176.719 176.519 -0.007 0.000 1.028 252 W CA -0.516 56.825 57.345 -0.007 0.000 1.228 252 W CB 1.351 30.807 29.460 -0.008 0.000 1.356 252 W HN 0.470 nan 8.180 nan 0.000 0.452 253 T N 1.390 116.046 114.554 0.170 0.000 2.874 253 T HA 0.116 4.470 4.350 0.006 0.000 0.281 253 T C 1.250 176.026 174.700 0.126 0.000 0.994 253 T CA -0.679 61.484 62.100 0.105 0.000 1.015 253 T CB 1.470 70.365 68.868 0.043 0.000 1.028 253 T HN 0.237 nan 8.240 nan 0.000 0.523 254 V N 1.591 121.553 119.914 0.081 0.000 2.407 254 V HA -0.169 3.954 4.120 0.006 0.000 0.248 254 V C 2.607 178.742 176.094 0.068 0.000 1.055 254 V CA 1.567 63.908 62.300 0.068 0.000 1.049 254 V CB -0.772 31.076 31.823 0.042 0.000 0.662 254 V HN 0.848 nan 8.190 nan 0.000 0.455 255 N N 0.170 118.903 118.700 0.055 0.000 2.120 255 N HA -0.209 4.534 4.740 0.006 0.000 0.188 255 N C 1.576 177.124 175.510 0.063 0.000 1.024 255 N CA 1.730 54.805 53.050 0.043 0.000 0.852 255 N CB -0.063 38.437 38.487 0.022 0.000 1.003 255 N HN 0.486 nan 8.380 nan 0.000 0.424 256 D N 1.029 121.483 120.400 0.089 0.000 2.084 256 D HA -0.104 4.540 4.640 0.006 0.000 0.194 256 D C 2.145 178.590 176.300 0.242 0.000 0.990 256 D CA 0.822 54.902 54.000 0.133 0.000 0.826 256 D CB -0.232 40.640 40.800 0.120 0.000 0.971 256 D HN 0.381 nan 8.370 nan 0.000 0.453 257 I N 1.093 121.821 120.570 0.263 0.000 2.208 257 I HA -0.293 3.880 4.170 0.006 0.000 0.245 257 I C 2.555 178.732 176.117 0.100 0.000 1.097 257 I CA 1.106 62.515 61.300 0.181 0.000 1.363 257 I CB -0.341 37.716 38.000 0.094 0.000 1.051 257 I HN 0.001 nan 8.210 nan 0.000 0.413 258 Q N 0.626 120.473 119.800 0.080 0.000 2.050 258 Q HA -0.193 4.151 4.340 0.006 0.000 0.202 258 Q C 2.274 178.305 176.000 0.051 0.000 0.980 258 Q CA 1.174 57.008 55.803 0.050 0.000 0.840 258 Q CB -0.076 28.684 28.738 0.037 0.000 0.898 258 Q HN 0.344 nan 8.270 nan 0.000 0.424 259 K N 0.781 121.217 120.400 0.060 0.000 2.057 259 K HA -0.136 4.188 4.320 0.006 0.000 0.207 259 K C 2.069 178.709 176.600 0.065 0.000 1.049 259 K CA 0.645 56.960 56.287 0.047 0.000 0.931 259 K CB -0.617 31.904 32.500 0.035 0.000 0.714 259 K HN 0.139 nan 8.250 nan 0.000 0.440 260 L N 1.148 122.437 121.223 0.110 0.000 2.012 260 L HA -0.178 4.166 4.340 0.006 0.000 0.210 260 L C 2.079 178.990 176.870 0.068 0.000 1.073 260 L CA 1.531 56.444 54.840 0.120 0.000 0.748 260 L CB -0.590 41.580 42.059 0.185 0.000 0.891 260 L HN -0.109 nan 8.230 nan 0.000 0.431 261 V N 0.165 120.109 119.914 0.050 0.000 2.392 261 V HA -0.223 3.900 4.120 0.006 0.000 0.249 261 V C 2.616 178.741 176.094 0.052 0.000 1.059 261 V CA 1.731 64.052 62.300 0.034 0.000 1.051 261 V CB -1.835 30.001 31.823 0.022 0.000 0.658 261 V HN 0.648 nan 8.190 nan 0.000 0.455 262 G N -0.080 108.752 108.800 0.053 0.000 2.414 262 G HA2 -0.226 3.738 3.960 0.006 0.000 0.215 262 G HA3 -0.226 3.738 3.960 0.006 0.000 0.215 262 G C 1.658 176.614 174.900 0.093 0.000 1.188 262 G CA 0.823 45.959 45.100 0.060 0.000 0.783 262 G HN 0.476 nan 8.290 nan 0.000 0.537 263 K N -0.491 119.953 120.400 0.074 0.000 2.057 263 K HA -0.006 4.318 4.320 0.006 0.000 0.207 263 K C 2.418 179.110 176.600 0.153 0.000 1.049 263 K CA 0.694 57.042 56.287 0.102 0.000 0.931 263 K CB -0.282 32.254 32.500 0.060 0.000 0.714 263 K HN 0.135 nan 8.250 nan 0.000 0.440 264 L N 1.635 122.914 121.223 0.095 0.000 2.012 264 L HA -0.202 4.141 4.340 0.006 0.000 0.210 264 L C 1.657 178.581 176.870 0.090 0.000 1.073 264 L CA 1.750 56.629 54.840 0.064 0.000 0.748 264 L CB -0.810 41.267 42.059 0.029 0.000 0.891 264 L HN 0.177 nan 8.230 nan 0.000 0.431 265 N N -1.695 117.072 118.700 0.112 0.000 2.166 265 N HA -0.270 4.474 4.740 0.006 0.000 0.186 265 N C 1.682 177.298 175.510 0.176 0.000 1.019 265 N CA 1.294 54.416 53.050 0.120 0.000 0.856 265 N CB -0.297 38.260 38.487 0.117 0.000 0.993 265 N HN 0.467 nan 8.380 nan 0.000 0.426 266 W N 1.777 123.094 121.300 0.029 0.000 2.335 266 W HA -0.243 4.421 4.660 0.007 0.000 0.311 266 W C 1.988 178.560 176.519 0.088 0.000 1.213 266 W CA 1.554 58.924 57.345 0.041 0.000 1.274 266 W CB -0.314 29.149 29.460 0.006 0.000 1.148 266 W HN 0.103 nan 8.180 nan 0.000 0.498 267 A N 0.668 123.536 122.820 0.080 0.000 2.024 267 A HA -0.212 4.111 4.320 0.006 0.000 0.220 267 A C 2.014 179.623 177.584 0.042 0.000 1.164 267 A CA 2.131 54.188 52.037 0.034 0.000 0.643 267 A CB -1.118 17.890 19.000 0.012 0.000 0.806 267 A HN 0.345 nan 8.150 nan 0.000 0.451 268 S N 0.361 116.071 115.700 0.017 0.000 2.389 268 S HA -0.334 4.139 4.470 0.006 0.000 0.231 268 S C 2.090 176.671 174.600 -0.032 0.000 1.052 268 S CA 1.893 60.096 58.200 0.004 0.000 1.053 268 S CB -0.556 62.647 63.200 0.006 0.000 0.886 268 S HN 0.928 nan 8.310 nan 0.000 0.456 269 Q N -0.112 119.652 119.800 -0.061 0.000 2.368 269 Q HA -0.073 4.271 4.340 0.006 0.000 0.210 269 Q C 1.769 177.799 176.000 0.050 0.000 0.982 269 Q CA 1.423 57.221 55.803 -0.010 0.000 0.884 269 Q CB -0.182 28.562 28.738 0.010 0.000 0.933 269 Q HN 0.591 nan 8.270 nan 0.000 0.460 270 I N -1.773 118.782 120.570 -0.024 0.000 4.578 270 I HA 0.188 4.362 4.170 0.006 0.000 0.312 270 I C -0.614 175.370 176.117 -0.222 0.000 1.224 270 I CA -0.520 60.683 61.300 -0.161 0.000 1.318 270 I CB 0.915 38.695 38.000 -0.367 0.000 1.388 270 I HN 0.003 nan 8.210 nan 0.000 0.461 271 Y N 3.763 123.994 120.300 -0.116 0.000 2.425 271 Y HA 0.483 5.036 4.550 0.004 0.000 0.347 271 Y C -2.187 173.669 175.900 -0.074 0.000 0.976 271 Y CA -2.535 55.509 58.100 -0.092 0.000 1.190 271 Y CB 0.117 38.536 38.460 -0.068 0.000 1.136 271 Y HN 0.078 nan 8.280 nan 0.000 0.517 272 P HA 0.260 nan 4.420 nan 0.000 0.276 272 P C 0.768 178.092 177.300 0.040 0.000 1.244 272 P CA 0.384 63.496 63.100 0.019 0.000 0.801 272 P CB 1.153 32.848 31.700 -0.008 0.000 1.006 273 G N 0.515 109.327 108.800 0.020 0.000 2.225 273 G HA2 -0.209 3.754 3.960 0.006 0.000 0.254 273 G HA3 -0.209 3.754 3.960 0.006 0.000 0.254 273 G C 0.226 175.130 174.900 0.007 0.000 0.988 273 G CA -0.445 44.663 45.100 0.012 0.000 0.625 273 G HN 0.466 nan 8.290 nan 0.000 0.527 274 I N 1.627 122.207 120.570 0.016 0.000 2.668 274 I HA 0.222 4.396 4.170 0.006 0.000 0.285 274 I C 0.723 176.837 176.117 -0.005 0.000 1.168 274 I CA 0.924 62.224 61.300 -0.000 0.000 1.424 274 I CB 0.554 38.558 38.000 0.006 0.000 1.377 274 I HN 0.184 nan 8.210 nan 0.000 0.560 275 K N 5.004 125.394 120.400 -0.017 0.000 2.375 275 K HA 0.525 4.848 4.320 0.006 0.000 0.249 275 K C 0.218 176.801 176.600 -0.027 0.000 0.942 275 K CA -0.546 55.729 56.287 -0.021 0.000 0.806 275 K CB 2.919 35.402 32.500 -0.028 0.000 1.227 275 K HN 0.421 nan 8.250 nan 0.000 0.430 276 V N -1.259 118.640 119.914 -0.025 0.000 3.382 276 V HA 0.162 4.286 4.120 0.006 0.000 0.296 276 V C 1.619 177.691 176.094 -0.037 0.000 1.529 276 V CA -0.101 62.181 62.300 -0.031 0.000 1.048 276 V CB 0.302 32.117 31.823 -0.014 0.000 0.878 276 V HN 0.790 nan 8.190 nan 0.000 0.442 277 R N 0.600 121.078 120.500 -0.036 0.000 2.094 277 R HA -0.201 4.142 4.340 0.006 0.000 0.239 277 R C 2.270 178.542 176.300 -0.047 0.000 1.137 277 R CA 2.646 58.723 56.100 -0.039 0.000 0.943 277 R CB -0.219 30.057 30.300 -0.040 0.000 0.850 277 R HN 0.567 nan 8.270 nan 0.000 0.433 278 Q N 0.269 120.036 119.800 -0.056 0.000 2.135 278 Q HA -0.087 4.256 4.340 0.006 0.000 0.204 278 Q C 1.119 177.070 176.000 -0.081 0.000 0.981 278 Q CA 0.730 56.493 55.803 -0.067 0.000 0.856 278 Q CB -0.355 28.339 28.738 -0.073 0.000 0.902 278 Q HN 0.222 nan 8.270 nan 0.000 0.425 282 L N 1.722 122.919 121.223 -0.044 0.000 2.456 282 L HA -0.015 4.329 4.340 0.006 0.000 0.224 282 L C 1.580 178.440 176.870 -0.017 0.000 1.148 282 L CA 1.172 55.989 54.840 -0.038 0.000 0.825 282 L CB -0.698 41.325 42.059 -0.061 0.000 0.937 282 L HN 0.243 nan 8.230 nan 0.000 0.450 283 L N -0.628 120.587 121.223 -0.013 0.000 2.509 283 L HA 0.062 4.405 4.340 0.006 0.000 0.222 283 L C 1.283 178.152 176.870 -0.002 0.000 1.123 283 L CA 0.477 55.315 54.840 -0.002 0.000 0.856 283 L CB -0.507 41.551 42.059 -0.001 0.000 0.985 283 L HN 0.118 nan 8.230 nan 0.000 0.456 284 R N 0.150 120.646 120.500 -0.006 0.000 2.480 284 R HA 0.240 4.584 4.340 0.006 0.000 0.303 284 R C 1.266 177.566 176.300 -0.001 0.000 0.985 284 R CA 0.754 56.851 56.100 -0.005 0.000 1.051 284 R CB -0.398 29.897 30.300 -0.008 0.000 0.935 284 R HN 0.347 nan 8.270 nan 0.000 0.410 285 G N 2.300 111.100 108.800 0.001 0.000 2.166 285 G HA2 -0.344 3.619 3.960 0.006 0.000 0.260 285 G HA3 -0.344 3.619 3.960 0.006 0.000 0.260 285 G C 0.323 175.226 174.900 0.005 0.000 0.986 285 G CA 0.606 45.708 45.100 0.003 0.000 0.683 285 G HN 0.742 nan 8.290 nan 0.000 0.527 286 T N -1.229 113.329 114.554 0.007 0.000 2.902 286 T HA 0.449 4.803 4.350 0.006 0.000 0.301 286 T C 1.228 175.934 174.700 0.010 0.000 1.012 286 T CA 0.619 62.725 62.100 0.010 0.000 1.151 286 T CB 1.316 70.191 68.868 0.013 0.000 0.946 286 T HN 0.620 nan 8.240 nan 0.000 0.542 287 K N 1.220 121.626 120.400 0.010 0.000 2.367 287 K HA 0.624 4.948 4.320 0.006 0.000 0.194 287 K C 0.392 176.998 176.600 0.010 0.000 1.027 287 K CA -0.013 56.279 56.287 0.009 0.000 1.075 287 K CB 0.415 32.920 32.500 0.008 0.000 0.845 287 K HN 0.843 nan 8.250 nan 0.000 0.529 288 A N 0.063 122.890 122.820 0.012 0.000 2.594 288 A HA 0.467 4.790 4.320 0.006 0.000 0.296 288 A C -0.420 177.173 177.584 0.015 0.000 1.056 288 A CA -0.758 51.285 52.037 0.012 0.000 0.693 288 A CB 0.473 19.479 19.000 0.010 0.000 1.278 288 A HN 0.037 nan 8.150 nan 0.000 0.408 289 L N 1.086 122.317 121.223 0.013 0.000 2.362 289 L HA -0.037 4.307 4.340 0.006 0.000 0.219 289 L C 2.489 179.370 176.870 0.018 0.000 1.134 289 L CA 2.590 57.440 54.840 0.016 0.000 0.807 289 L CB -0.321 41.745 42.059 0.012 0.000 0.927 289 L HN 0.945 nan 8.230 nan 0.000 0.447 290 T N -4.514 110.049 114.554 0.014 0.000 3.086 290 T HA 0.047 4.401 4.350 0.006 0.000 0.250 290 T C 0.744 175.455 174.700 0.018 0.000 1.074 290 T CA -0.367 61.740 62.100 0.012 0.000 0.988 290 T CB -0.220 68.652 68.868 0.006 0.000 0.988 290 T HN 0.295 nan 8.240 nan 0.000 0.530 291 E N 1.620 121.833 120.200 0.023 0.000 2.360 291 E HA 0.294 4.648 4.350 0.006 0.000 0.269 291 E C -0.914 175.711 176.600 0.041 0.000 1.022 291 E CA -0.480 55.936 56.400 0.027 0.000 0.887 291 E CB 0.809 30.524 29.700 0.024 0.000 0.990 291 E HN 0.118 nan 8.360 nan 0.000 0.426 292 V N 6.063 126.003 119.914 0.043 0.000 2.407 292 V HA 0.259 4.382 4.120 0.006 0.000 0.278 292 V C -0.111 176.022 176.094 0.066 0.000 1.037 292 V CA -0.515 61.824 62.300 0.066 0.000 0.900 292 V CB 0.919 32.777 31.823 0.058 0.000 0.983 292 V HN 0.549 nan 8.190 nan 0.000 0.459 293 I N 8.102 128.725 120.570 0.088 0.000 2.389 293 I HA 0.456 4.630 4.170 0.006 0.000 0.288 293 I C -1.961 174.193 176.117 0.062 0.000 0.999 293 I CA -1.975 59.359 61.300 0.057 0.000 1.129 293 I CB 2.010 40.031 38.000 0.034 0.000 1.288 293 I HN 0.479 nan 8.210 nan 0.000 0.444 294 P HA 0.218 nan 4.420 nan 0.000 0.274 294 P C -0.843 176.443 177.300 -0.022 0.000 1.237 294 P CA -0.351 62.770 63.100 0.035 0.000 0.793 294 P CB 0.939 32.655 31.700 0.027 0.000 0.977 295 L N 1.319 122.506 121.223 -0.060 0.000 2.334 295 L HA 0.305 4.649 4.340 0.006 0.000 0.277 295 L C 1.017 177.838 176.870 -0.082 0.000 1.075 295 L CA -0.480 54.284 54.840 -0.127 0.000 0.804 295 L CB 0.945 42.860 42.059 -0.240 0.000 1.174 295 L HN 0.371 nan 8.230 nan 0.000 0.438 296 T N -0.292 114.212 114.554 -0.084 0.000 2.849 296 T HA 0.043 4.396 4.350 0.006 0.000 0.284 296 T C 1.054 175.716 174.700 -0.063 0.000 1.004 296 T CA -0.611 61.453 62.100 -0.060 0.000 1.021 296 T CB 1.656 70.492 68.868 -0.054 0.000 1.013 296 T HN 0.647 nan 8.240 nan 0.000 0.527 297 E N 0.286 120.458 120.200 -0.046 0.000 2.130 297 E HA -0.227 4.127 4.350 0.006 0.000 0.196 297 E C 1.627 178.197 176.600 -0.050 0.000 0.998 297 E CA 1.443 57.818 56.400 -0.042 0.000 0.806 297 E CB 0.083 29.765 29.700 -0.030 0.000 0.738 297 E HN 0.602 nan 8.360 nan 0.000 0.459 298 E N -0.113 120.056 120.200 -0.052 0.000 2.107 298 E HA -0.104 4.249 4.350 0.006 0.000 0.191 298 E C 1.731 178.288 176.600 -0.073 0.000 0.982 298 E CA 1.098 57.465 56.400 -0.055 0.000 0.809 298 E CB -0.208 29.463 29.700 -0.050 0.000 0.756 298 E HN 0.357 nan 8.360 nan 0.000 0.459 299 A N 1.261 124.026 122.820 -0.092 0.000 1.873 299 A HA -0.199 4.124 4.320 0.006 0.000 0.215 299 A C 1.968 179.467 177.584 -0.142 0.000 1.186 299 A CA 1.356 53.315 52.037 -0.129 0.000 0.616 299 A CB -0.410 18.492 19.000 -0.164 0.000 0.823 299 A HN 0.093 nan 8.150 nan 0.000 0.442 300 E N -0.409 119.715 120.200 -0.127 0.000 2.070 300 E HA -0.228 4.125 4.350 0.006 0.000 0.197 300 E C 1.931 178.484 176.600 -0.079 0.000 1.004 300 E CA 1.278 57.613 56.400 -0.108 0.000 0.805 300 E CB -0.472 29.185 29.700 -0.072 0.000 0.744 300 E HN 0.455 nan 8.360 nan 0.000 0.451 301 L N 1.253 122.437 121.223 -0.065 0.000 2.093 301 L HA -0.144 4.200 4.340 0.006 0.000 0.208 301 L C 2.329 179.166 176.870 -0.054 0.000 1.085 301 L CA 1.586 56.396 54.840 -0.050 0.000 0.755 301 L CB -0.388 41.646 42.059 -0.042 0.000 0.904 301 L HN 0.116 nan 8.230 nan 0.000 0.435 302 E N -0.785 119.374 120.200 -0.069 0.000 2.072 302 E HA -0.210 4.144 4.350 0.006 0.000 0.191 302 E C 2.350 178.906 176.600 -0.074 0.000 0.985 302 E CA 0.807 57.166 56.400 -0.068 0.000 0.801 302 E CB -0.094 29.560 29.700 -0.076 0.000 0.750 302 E HN 0.444 nan 8.360 nan 0.000 0.452 303 L N 0.287 121.451 121.223 -0.099 0.000 2.017 303 L HA -0.180 4.164 4.340 0.006 0.000 0.208 303 L C 2.460 179.299 176.870 -0.052 0.000 1.073 303 L CA 1.341 56.123 54.840 -0.096 0.000 0.745 303 L CB -0.343 41.624 42.059 -0.153 0.000 0.894 303 L HN 0.218 nan 8.230 nan 0.000 0.432 304 A N -0.711 122.083 122.820 -0.044 0.000 1.933 304 A HA -0.287 4.037 4.320 0.006 0.000 0.218 304 A C 2.152 179.721 177.584 -0.025 0.000 1.175 304 A CA 1.941 53.964 52.037 -0.024 0.000 0.628 304 A CB -0.512 18.475 19.000 -0.022 0.000 0.814 304 A HN 0.557 nan 8.150 nan 0.000 0.444 305 E N -0.179 120.002 120.200 -0.032 0.000 2.047 305 E HA -0.183 4.171 4.350 0.006 0.000 0.191 305 E C 1.690 178.270 176.600 -0.032 0.000 0.987 305 E CA 1.144 57.526 56.400 -0.029 0.000 0.799 305 E CB -0.087 29.595 29.700 -0.030 0.000 0.752 305 E HN 0.580 nan 8.360 nan 0.000 0.449 306 N N 0.649 119.324 118.700 -0.042 0.000 2.166 306 N HA -0.173 4.570 4.740 0.006 0.000 0.186 306 N C 1.766 177.235 175.510 -0.067 0.000 1.019 306 N CA 0.794 53.809 53.050 -0.057 0.000 0.856 306 N CB -0.367 38.085 38.487 -0.058 0.000 0.993 306 N HN 0.154 nan 8.380 nan 0.000 0.426 307 R N 1.104 121.578 120.500 -0.043 0.000 2.081 307 R HA -0.082 4.262 4.340 0.006 0.000 0.235 307 R C 1.535 177.816 176.300 -0.032 0.000 1.131 307 R CA 1.138 57.219 56.100 -0.031 0.000 0.960 307 R CB 0.152 30.449 30.300 -0.005 0.000 0.856 307 R HN 0.133 nan 8.270 nan 0.000 0.436 308 E N 0.579 120.766 120.200 -0.023 0.000 2.047 308 E HA -0.160 4.193 4.350 0.006 0.000 0.191 308 E C 2.072 178.668 176.600 -0.008 0.000 0.987 308 E CA 1.062 57.455 56.400 -0.011 0.000 0.799 308 E CB -0.173 29.522 29.700 -0.008 0.000 0.752 308 E HN 0.440 nan 8.360 nan 0.000 0.449 309 I N 0.971 121.530 120.570 -0.018 0.000 2.208 309 I HA -0.288 3.886 4.170 0.006 0.000 0.245 309 I C 2.323 178.427 176.117 -0.021 0.000 1.097 309 I CA 1.029 62.334 61.300 0.008 0.000 1.363 309 I CB -0.261 37.737 38.000 -0.004 0.000 1.051 309 I HN 0.066 nan 8.210 nan 0.000 0.413 310 L N -0.050 121.069 121.223 -0.173 0.000 2.313 310 L HA -0.093 4.251 4.340 0.006 0.000 0.214 310 L C 2.321 179.150 176.870 -0.068 0.000 1.119 310 L CA 0.579 55.226 54.840 -0.321 0.000 0.809 310 L CB -0.533 41.331 42.059 -0.324 0.000 0.933 310 L HN 0.109 nan 8.230 nan 0.000 0.449 311 K N 0.741 121.134 120.400 -0.012 0.000 2.442 311 K HA -0.041 4.283 4.320 0.006 0.000 0.198 311 K C 0.145 176.784 176.600 0.063 0.000 1.042 311 K CA 0.537 56.838 56.287 0.024 0.000 0.958 311 K CB -0.017 32.491 32.500 0.014 0.000 0.766 311 K HN 0.181 nan 8.250 nan 0.000 0.474 312 E N 0.966 121.233 120.200 0.112 0.000 2.081 312 E HA 0.142 4.495 4.350 0.006 0.000 0.281 312 E C -2.542 174.189 176.600 0.218 0.000 0.986 312 E CA -2.359 54.119 56.400 0.131 0.000 0.796 312 E CB 1.274 31.047 29.700 0.121 0.000 1.085 312 E HN -0.152 nan 8.360 nan 0.000 0.398 313 P HA 0.023 nan 4.420 nan 0.000 0.247 313 P C -0.638 176.626 177.300 -0.059 0.000 1.756 313 P CA -0.284 62.872 63.100 0.093 0.000 1.117 313 P CB 0.007 31.743 31.700 0.060 0.000 1.869 314 V N 1.292 121.036 119.914 -0.283 0.000 3.003 314 V HA 0.567 4.691 4.120 0.006 0.000 0.305 314 V C -0.035 175.773 176.094 -0.477 0.000 1.078 314 V CA -0.254 61.767 62.300 -0.466 0.000 1.083 314 V CB 0.509 31.918 31.823 -0.690 0.000 1.039 314 V HN 0.601 nan 8.190 nan 0.000 0.481 315 H N 0.610 119.390 119.070 -0.482 0.000 2.980 315 H HA 0.857 5.418 4.556 0.007 0.000 0.367 315 H C -0.127 174.808 175.328 -0.656 0.000 1.206 315 H CA -0.190 55.510 56.048 -0.579 0.000 1.126 315 H CB 1.316 30.811 29.762 -0.446 0.000 1.838 315 H HN 0.996 nan 8.280 nan 0.000 0.552 316 G N 0.298 108.525 108.800 -0.956 0.000 2.522 316 G HA2 0.515 4.479 3.960 0.006 0.000 0.304 316 G HA3 0.515 4.479 3.960 0.006 0.000 0.304 316 G C -1.128 173.568 174.900 -0.340 0.000 1.210 316 G CA -0.694 43.893 45.100 -0.855 0.000 0.960 316 G HN 0.541 nan 8.290 nan 0.000 0.497 317 V N -0.173 119.753 119.914 0.020 0.000 2.864 317 V HA 0.425 4.548 4.120 0.006 0.000 0.314 317 V C -0.895 175.349 176.094 0.250 0.000 1.073 317 V CA -0.797 61.559 62.300 0.094 0.000 0.956 317 V CB 1.800 33.683 31.823 0.100 0.000 1.023 317 V HN 0.598 nan 8.190 nan 0.000 0.435 318 Y N 1.791 122.294 120.300 0.338 0.000 2.299 318 Y HA 0.271 4.825 4.550 0.007 0.000 0.335 318 Y C 0.087 176.158 175.900 0.285 0.000 1.287 318 Y CA -0.282 57.998 58.100 0.300 0.000 1.424 318 Y CB 0.177 38.758 38.460 0.202 0.000 1.326 318 Y HN 0.604 nan 8.280 nan 0.000 0.567 319 Y N 1.840 122.365 120.300 0.375 0.000 2.346 319 Y HA 0.205 4.758 4.550 0.005 0.000 0.330 319 Y C -0.410 175.564 175.900 0.123 0.000 1.178 319 Y CA -1.014 57.212 58.100 0.211 0.000 1.331 319 Y CB 0.513 39.174 38.460 0.335 0.000 1.253 319 Y HN 0.519 nan 8.280 nan 0.000 0.529 320 D N 7.834 127.997 120.400 -0.395 0.000 2.461 320 D HA 0.331 4.974 4.640 0.006 0.000 0.240 320 D C -2.239 173.569 176.300 -0.819 0.000 1.094 320 D CA -2.563 51.179 54.000 -0.429 0.000 0.868 320 D CB 1.838 42.527 40.800 -0.186 0.000 1.062 320 D HN 0.314 nan 8.370 nan 0.000 0.530 321 P HA -0.122 nan 4.420 nan 0.000 0.222 321 P C 0.997 178.122 177.300 -0.292 0.000 1.142 321 P CA 0.912 63.615 63.100 -0.661 0.000 0.788 321 P CB 0.236 31.751 31.700 -0.308 0.000 0.767 322 S N -2.679 112.878 115.700 -0.238 0.000 2.528 322 S HA 0.098 4.571 4.470 0.006 0.000 0.219 322 S C 0.772 175.303 174.600 -0.115 0.000 0.985 322 S CA 0.166 58.286 58.200 -0.134 0.000 0.914 322 S CB -0.327 62.812 63.200 -0.102 0.000 0.776 322 S HN 0.093 nan 8.310 nan 0.000 0.526 323 K N 1.482 121.794 120.400 -0.147 0.000 2.208 323 K HA 0.397 4.720 4.320 0.006 0.000 0.247 323 K C -1.144 175.396 176.600 -0.099 0.000 0.953 323 K CA -0.861 55.360 56.287 -0.110 0.000 0.837 323 K CB 0.867 33.304 32.500 -0.104 0.000 1.131 323 K HN 0.057 nan 8.250 nan 0.000 0.431 324 D N 1.539 121.878 120.400 -0.102 0.000 2.400 324 D HA 0.075 4.719 4.640 0.006 0.000 0.238 324 D C -0.146 176.036 176.300 -0.197 0.000 1.157 324 D CA 0.307 54.231 54.000 -0.127 0.000 0.889 324 D CB 0.734 41.453 40.800 -0.135 0.000 1.199 324 D HN 0.193 nan 8.370 nan 0.000 0.436 325 L N 2.381 123.450 121.223 -0.257 0.000 2.295 325 L HA 0.342 4.685 4.340 0.006 0.000 0.285 325 L C -0.278 176.304 176.870 -0.480 0.000 1.035 325 L CA -0.659 53.931 54.840 -0.417 0.000 0.806 325 L CB 1.163 42.936 42.059 -0.475 0.000 1.214 325 L HN 0.115 nan 8.230 nan 0.000 0.426 326 I N 3.113 123.293 120.570 -0.649 0.000 2.447 326 I HA 0.492 4.666 4.170 0.006 0.000 0.287 326 I C 0.056 175.682 176.117 -0.818 0.000 1.023 326 I CA -0.537 60.309 61.300 -0.757 0.000 1.083 326 I CB 1.661 39.087 38.000 -0.956 0.000 1.245 326 I HN 0.543 nan 8.210 nan 0.000 0.434 327 A N 5.518 127.993 122.820 -0.575 0.000 2.318 327 A HA 0.702 5.026 4.320 0.006 0.000 0.324 327 A C -0.367 177.199 177.584 -0.031 0.000 1.170 327 A CA -0.527 51.319 52.037 -0.319 0.000 0.810 327 A CB 1.275 19.991 19.000 -0.472 0.000 1.198 327 A HN 0.751 nan 8.150 nan 0.000 0.484 328 E N 2.315 122.606 120.200 0.152 0.000 2.210 328 E HA 0.651 5.005 4.350 0.006 0.000 0.266 328 E C -1.470 175.299 176.600 0.282 0.000 0.883 328 E CA -0.439 56.113 56.400 0.253 0.000 0.761 328 E CB 1.195 31.111 29.700 0.360 0.000 1.156 328 E HN 0.626 nan 8.360 nan 0.000 0.412 329 I N 3.321 124.037 120.570 0.243 0.000 2.569 329 I HA 0.351 4.525 4.170 0.006 0.000 0.296 329 I C -0.611 175.677 176.117 0.285 0.000 1.028 329 I CA -0.783 60.673 61.300 0.260 0.000 1.082 329 I CB 1.967 40.046 38.000 0.133 0.000 1.264 329 I HN 0.510 nan 8.210 nan 0.000 0.429 330 Q N 3.711 123.713 119.800 0.337 0.000 2.456 330 Q HA 0.457 4.801 4.340 0.006 0.000 0.283 330 Q C -1.023 175.129 176.000 0.254 0.000 1.084 330 Q CA -0.984 54.979 55.803 0.267 0.000 0.801 330 Q CB 2.475 31.304 28.738 0.151 0.000 1.434 330 Q HN 0.339 nan 8.270 nan 0.000 0.419 331 K N 1.390 121.777 120.400 -0.020 0.000 2.264 331 K HA 0.136 4.460 4.320 0.006 0.000 0.277 331 K C 0.070 176.529 176.600 -0.235 0.000 1.067 331 K CA 0.049 56.071 56.287 -0.442 0.000 0.900 331 K CB 0.784 32.891 32.500 -0.656 0.000 1.124 331 K HN 0.719 nan 8.250 nan 0.000 0.469 332 Q N 2.634 122.309 119.800 -0.208 0.000 2.339 332 Q HA 0.112 4.456 4.340 0.006 0.000 0.205 332 Q C 0.139 176.057 176.000 -0.136 0.000 0.925 332 Q CA 0.537 56.272 55.803 -0.114 0.000 0.898 332 Q CB 0.537 29.244 28.738 -0.052 0.000 1.013 332 Q HN 0.852 nan 8.270 nan 0.000 0.504 333 G N -0.196 108.478 108.800 -0.210 0.000 2.489 333 G HA2 0.087 4.051 3.960 0.006 0.000 0.305 333 G HA3 0.087 4.051 3.960 0.006 0.000 0.305 333 G C -1.898 172.860 174.900 -0.237 0.000 1.311 333 G CA -0.816 44.181 45.100 -0.173 0.000 0.813 333 G HN 0.109 nan 8.290 nan 0.000 0.480 334 Q N -0.038 119.663 119.800 -0.165 0.000 2.286 334 Q HA 0.412 4.755 4.340 0.006 0.000 0.267 334 Q C 1.349 177.270 176.000 -0.133 0.000 1.028 334 Q CA 1.386 57.094 55.803 -0.157 0.000 0.901 334 Q CB 0.487 29.160 28.738 -0.108 0.000 1.183 334 Q HN 1.873 nan 8.270 nan 0.000 0.392 335 G N 3.388 112.110 108.800 -0.129 0.000 2.267 335 G HA2 -0.296 3.668 3.960 0.006 0.000 0.257 335 G HA3 -0.296 3.668 3.960 0.006 0.000 0.257 335 G C -0.004 174.900 174.900 0.006 0.000 0.998 335 G CA 0.301 45.403 45.100 0.002 0.000 0.620 335 G HN 0.556 nan 8.290 nan 0.000 0.529 336 Q N -0.556 119.142 119.800 -0.170 0.000 2.257 336 Q HA 0.644 4.988 4.340 0.006 0.000 0.255 336 Q C -0.847 175.007 176.000 -0.243 0.000 0.920 336 Q CA -0.246 55.506 55.803 -0.086 0.000 0.927 336 Q CB 0.912 29.608 28.738 -0.070 0.000 1.229 336 Q HN 0.449 nan 8.270 nan 0.000 0.433 337 W N 0.827 122.193 121.300 0.110 0.000 2.883 337 W HA 0.535 5.203 4.660 0.012 0.000 0.335 337 W C -0.622 175.989 176.519 0.153 0.000 1.083 337 W CA -0.753 56.675 57.345 0.138 0.000 1.233 337 W CB 1.759 31.333 29.460 0.190 0.000 1.412 337 W HN 0.490 nan 8.180 nan 0.000 0.490 338 T N 0.051 114.813 114.554 0.347 0.000 2.829 338 T HA 0.721 5.075 4.350 0.006 0.000 0.280 338 T C -1.112 173.757 174.700 0.283 0.000 0.999 338 T CA -0.679 61.552 62.100 0.219 0.000 0.983 338 T CB 1.189 70.120 68.868 0.105 0.000 0.968 338 T HN 0.377 nan 8.240 nan 0.000 0.446 339 Y N 0.567 120.974 120.300 0.177 0.000 2.570 339 Y HA 0.786 5.338 4.550 0.004 0.000 0.345 339 Y C -0.862 175.130 175.900 0.153 0.000 1.014 339 Y CA -1.343 56.855 58.100 0.164 0.000 1.063 339 Y CB 1.859 40.407 38.460 0.146 0.000 1.272 339 Y HN 0.718 nan 8.280 nan 0.000 0.477 340 Q N 3.533 123.550 119.800 0.363 0.000 2.268 340 Q HA 0.476 4.819 4.340 0.006 0.000 0.266 340 Q C -1.697 174.498 176.000 0.326 0.000 1.006 340 Q CA -0.623 55.351 55.803 0.285 0.000 0.824 340 Q CB 2.379 31.243 28.738 0.211 0.000 1.306 340 Q HN 0.953 nan 8.270 nan 0.000 0.424 341 I N 4.030 124.757 120.570 0.261 0.000 2.312 341 I HA 0.458 4.631 4.170 0.006 0.000 0.290 341 I C -0.829 175.290 176.117 0.003 0.000 1.008 341 I CA -1.001 60.310 61.300 0.019 0.000 1.226 341 I CB 0.410 38.430 38.000 0.033 0.000 1.371 341 I HN 0.617 nan 8.210 nan 0.000 0.468 342 Y N 3.235 123.441 120.300 -0.157 0.000 2.581 342 Y HA 0.515 5.068 4.550 0.004 0.000 0.345 342 Y C 0.118 175.889 175.900 -0.216 0.000 1.036 342 Y CA -0.985 57.016 58.100 -0.164 0.000 1.042 342 Y CB 1.148 39.511 38.460 -0.162 0.000 1.289 342 Y HN 0.426 nan 8.280 nan 0.000 0.471 343 Q N 0.351 120.127 119.800 -0.041 0.000 2.462 343 Q HA 0.198 4.541 4.340 0.006 0.000 0.224 343 Q C -0.492 175.510 176.000 0.004 0.000 0.911 343 Q CA 0.314 56.054 55.803 -0.106 0.000 0.925 343 Q CB 0.846 29.532 28.738 -0.087 0.000 1.063 343 Q HN 0.732 nan 8.270 nan 0.000 0.572 344 E N 1.900 122.137 120.200 0.062 0.000 2.191 344 E HA 0.236 4.590 4.350 0.006 0.000 0.278 344 E C -2.534 174.063 176.600 -0.004 0.000 0.972 344 E CA -2.401 54.015 56.400 0.027 0.000 0.804 344 E CB 1.306 31.007 29.700 0.003 0.000 1.110 344 E HN -0.124 nan 8.360 nan 0.000 0.394 345 P HA -0.183 nan 4.420 nan 0.000 0.247 345 P C -0.994 176.061 177.300 -0.407 0.000 1.115 345 P CA 0.879 63.761 63.100 -0.362 0.000 0.799 345 P CB -0.357 31.297 31.700 -0.076 0.000 0.721 346 F N 1.897 121.413 119.950 -0.724 0.000 2.866 346 F HA -0.240 4.292 4.527 0.009 0.000 0.254 346 F C 0.742 176.323 175.800 -0.366 0.000 1.009 346 F CA 0.896 58.500 58.000 -0.660 0.000 0.907 346 F CB -1.483 37.270 39.000 -0.412 0.000 0.859 346 F HN 0.272 nan 8.300 nan 0.000 0.842 347 K N 1.274 121.535 120.400 -0.232 0.000 2.690 347 K HA 0.170 4.494 4.320 0.006 0.000 0.305 347 K C -0.557 176.031 176.600 -0.020 0.000 1.200 347 K CA -0.604 55.619 56.287 -0.106 0.000 1.071 347 K CB 0.754 33.197 32.500 -0.096 0.000 1.366 347 K HN 0.198 nan 8.250 nan 0.000 0.513 348 N N 3.049 121.753 118.700 0.007 0.000 2.307 348 N HA 0.056 4.800 4.740 0.006 0.000 0.230 348 N C 1.044 176.616 175.510 0.102 0.000 1.297 348 N CA -0.006 53.102 53.050 0.095 0.000 0.884 348 N CB 1.233 39.773 38.487 0.088 0.000 1.115 348 N HN 0.396 nan 8.380 nan 0.000 0.436 349 L N -1.434 119.914 121.223 0.208 0.000 2.537 349 L HA 0.281 4.625 4.340 0.006 0.000 0.224 349 L C 0.858 178.076 176.870 0.580 0.000 1.065 349 L CA 0.367 55.434 54.840 0.378 0.000 0.860 349 L CB 0.120 42.383 42.059 0.340 0.000 1.086 349 L HN 0.552 nan 8.230 nan 0.000 0.482 350 K N 0.086 120.754 120.400 0.446 0.000 2.610 350 K HA 0.380 4.704 4.320 0.006 0.000 0.278 350 K C -1.328 175.431 176.600 0.266 0.000 0.964 350 K CA -0.276 56.292 56.287 0.468 0.000 0.859 350 K CB 2.231 35.066 32.500 0.557 0.000 1.434 350 K HN -0.010 nan 8.250 nan 0.000 0.410 351 T N -1.163 113.460 114.554 0.116 0.000 2.831 351 T HA 0.941 5.294 4.350 0.006 0.000 0.287 351 T C 0.020 174.475 174.700 -0.409 0.000 1.070 351 T CA -0.382 61.651 62.100 -0.112 0.000 1.010 351 T CB 2.032 70.846 68.868 -0.090 0.000 1.264 351 T HN 0.797 nan 8.240 nan 0.000 0.532 352 G N -0.200 108.122 108.800 -0.797 0.000 2.441 352 G HA2 0.569 4.532 3.960 0.006 0.000 0.294 352 G HA3 0.569 4.532 3.960 0.006 0.000 0.294 352 G C -2.199 172.398 174.900 -0.505 0.000 1.393 352 G CA -1.037 43.591 45.100 -0.787 0.000 0.796 352 G HN 0.789 nan 8.290 nan 0.000 0.494 353 K N -1.003 119.336 120.400 -0.102 0.000 2.443 353 K HA 0.607 4.930 4.320 0.006 0.000 0.251 353 K C -2.050 174.757 176.600 0.344 0.000 0.972 353 K CA -0.922 55.444 56.287 0.132 0.000 0.833 353 K CB 3.062 35.611 32.500 0.082 0.000 1.317 353 K HN 0.536 nan 8.250 nan 0.000 0.441 354 Y N 0.024 120.476 120.300 0.253 0.000 2.315 354 Y HA 0.439 4.991 4.550 0.003 0.000 0.324 354 Y C -0.846 175.204 175.900 0.251 0.000 1.062 354 Y CA -0.326 57.912 58.100 0.230 0.000 1.159 354 Y CB 1.482 40.059 38.460 0.195 0.000 1.145 354 Y HN 0.704 nan 8.280 nan 0.000 0.442 355 A N 5.083 127.723 122.820 -0.301 0.000 2.508 355 A HA 0.261 4.584 4.320 0.006 0.000 0.250 355 A C 0.586 177.962 177.584 -0.346 0.000 1.208 355 A CA -0.385 51.535 52.037 -0.194 0.000 0.960 355 A CB 0.235 19.194 19.000 -0.068 0.000 1.099 355 A HN 0.479 nan 8.150 nan 0.000 0.542 356 R N 1.380 121.454 120.500 -0.709 0.000 2.633 356 R HA 0.009 4.352 4.340 0.006 0.000 0.357 356 R C -0.521 175.619 176.300 -0.267 0.000 0.923 356 R CA 0.337 56.157 56.100 -0.468 0.000 1.046 356 R CB -0.559 29.440 30.300 -0.502 0.000 0.924 356 R HN 0.553 nan 8.270 nan 0.000 0.413 357 M N 6.102 125.637 119.600 -0.108 0.000 2.077 357 M HA 0.190 4.673 4.480 0.006 0.000 0.348 357 M C -0.232 176.071 176.300 0.005 0.000 1.252 357 M CA -0.194 55.094 55.300 -0.019 0.000 1.096 357 M CB 0.420 33.015 32.600 -0.008 0.000 1.568 357 M HN 0.249 nan 8.290 nan 0.000 0.456 358 R N 4.197 124.723 120.500 0.044 0.000 2.248 358 R HA 0.568 4.912 4.340 0.006 0.000 0.337 358 R C 0.153 176.487 176.300 0.056 0.000 1.106 358 R CA 0.020 56.155 56.100 0.058 0.000 0.959 358 R CB 0.373 30.727 30.300 0.091 0.000 1.075 358 R HN 0.992 nan 8.270 nan 0.000 0.480 359 G N 1.135 109.950 108.800 0.025 0.000 2.619 359 G HA2 -0.119 3.845 3.960 0.006 0.000 0.686 359 G HA3 -0.119 3.845 3.960 0.006 0.000 0.686 359 G C 0.299 175.141 174.900 -0.097 0.000 1.256 359 G CA -0.451 44.643 45.100 -0.009 0.000 0.826 359 G HN 0.528 nan 8.290 nan 0.000 0.619 360 A N 0.397 123.057 122.820 -0.266 0.000 2.119 360 A HA 0.398 4.721 4.320 0.006 0.000 0.217 360 A C 0.954 178.218 177.584 -0.535 0.000 1.153 360 A CA 2.048 53.809 52.037 -0.460 0.000 0.692 360 A CB -0.325 18.301 19.000 -0.623 0.000 0.799 360 A HN 1.227 nan 8.150 nan 0.000 0.458 361 H N -1.347 117.765 119.070 0.069 0.000 2.996 361 H HA 0.597 5.156 4.556 0.005 0.000 0.368 361 H C -0.652 174.720 175.328 0.074 0.000 1.185 361 H CA 0.057 56.140 56.048 0.058 0.000 1.160 361 H CB 1.255 31.050 29.762 0.055 0.000 1.820 361 H HN 0.229 nan 8.280 nan 0.000 0.547 362 T N -0.371 114.283 114.554 0.167 0.000 2.658 362 T HA 0.373 4.727 4.350 0.006 0.000 0.305 362 T C -0.872 173.865 174.700 0.060 0.000 1.551 362 T CA -1.219 60.946 62.100 0.107 0.000 0.985 362 T CB 1.703 70.620 68.868 0.081 0.000 1.731 362 T HN 0.739 nan 8.240 nan 0.000 0.486 363 N N -1.302 117.402 118.700 0.007 0.000 2.357 363 N HA 0.451 5.195 4.740 0.006 0.000 0.284 363 N C -0.154 175.342 175.510 -0.023 0.000 1.236 363 N CA -0.840 52.197 53.050 -0.022 0.000 0.774 363 N CB 1.014 39.458 38.487 -0.073 0.000 1.534 363 N HN 0.446 nan 8.380 nan 0.000 0.478 364 D N 0.250 120.689 120.400 0.064 0.000 2.149 364 D HA -0.145 4.499 4.640 0.006 0.000 0.194 364 D C 1.645 177.945 176.300 -0.001 0.000 1.001 364 D CA 1.318 55.445 54.000 0.213 0.000 0.849 364 D CB -0.181 40.787 40.800 0.280 0.000 0.939 364 D HN 0.396 nan 8.370 nan 0.000 0.449 365 V N 0.872 120.643 119.914 -0.239 0.000 2.332 365 V HA -0.249 3.875 4.120 0.006 0.000 0.248 365 V C 2.455 178.012 176.094 -0.896 0.000 1.055 365 V CA 1.746 63.701 62.300 -0.575 0.000 1.038 365 V CB -0.460 30.875 31.823 -0.813 0.000 0.651 365 V HN 0.175 nan 8.190 nan 0.000 0.450 366 K N -0.423 119.481 120.400 -0.826 0.000 2.062 366 K HA -0.188 4.136 4.320 0.006 0.000 0.205 366 K C 2.346 178.738 176.600 -0.347 0.000 1.051 366 K CA 1.432 57.353 56.287 -0.610 0.000 0.941 366 K CB -0.118 32.207 32.500 -0.290 0.000 0.719 366 K HN 0.453 nan 8.250 nan 0.000 0.440 367 Q N 0.392 120.055 119.800 -0.227 0.000 2.079 367 Q HA -0.136 4.207 4.340 0.006 0.000 0.200 367 Q C 2.098 177.775 176.000 -0.540 0.000 0.974 367 Q CA 1.003 56.719 55.803 -0.144 0.000 0.840 367 Q CB 0.001 28.843 28.738 0.173 0.000 0.898 367 Q HN 0.358 nan 8.270 nan 0.000 0.430 368 L N 0.519 121.275 121.223 -0.779 0.000 2.093 368 L HA -0.150 4.194 4.340 0.006 0.000 0.208 368 L C 1.817 178.167 176.870 -0.866 0.000 1.085 368 L CA 1.825 55.942 54.840 -1.206 0.000 0.755 368 L CB -0.977 40.511 42.059 -0.952 0.000 0.904 368 L HN 0.261 nan 8.230 nan 0.000 0.435 369 T N 0.450 114.621 114.554 -0.639 0.000 2.684 369 T HA -0.202 4.151 4.350 0.006 0.000 0.267 369 T C 1.630 176.039 174.700 -0.485 0.000 1.036 369 T CA 1.846 63.644 62.100 -0.503 0.000 1.148 369 T CB -0.169 68.547 68.868 -0.253 0.000 0.863 369 T HN 0.493 nan 8.240 nan 0.000 0.436 370 E N 1.089 121.035 120.200 -0.424 0.000 2.204 370 E HA 0.008 4.362 4.350 0.006 0.000 0.194 370 E C 2.432 178.579 176.600 -0.756 0.000 0.989 370 E CA 0.776 56.948 56.400 -0.380 0.000 0.824 370 E CB -0.167 29.457 29.700 -0.126 0.000 0.756 370 E HN 0.493 nan 8.360 nan 0.000 0.477 371 A N 0.943 123.126 122.820 -1.061 0.000 1.929 371 A HA -0.071 4.252 4.320 0.006 0.000 0.216 371 A C 2.456 179.526 177.584 -0.857 0.000 1.176 371 A CA 0.632 51.868 52.037 -1.335 0.000 0.628 371 A CB -0.406 17.920 19.000 -1.124 0.000 0.816 371 A HN 0.105 nan 8.150 nan 0.000 0.444 372 V N -0.076 119.343 119.914 -0.826 0.000 2.343 372 V HA -0.271 3.852 4.120 0.006 0.000 0.247 372 V C 2.761 178.517 176.094 -0.564 0.000 1.051 372 V CA 2.394 64.144 62.300 -0.916 0.000 1.036 372 V CB -0.578 30.571 31.823 -1.124 0.000 0.654 372 V HN 0.683 nan 8.190 nan 0.000 0.451 373 Q N 0.483 120.013 119.800 -0.450 0.000 2.119 373 Q HA -0.175 4.168 4.340 0.006 0.000 0.201 373 Q C 2.246 178.123 176.000 -0.204 0.000 0.972 373 Q CA 1.798 57.445 55.803 -0.259 0.000 0.847 373 Q CB -0.406 28.217 28.738 -0.191 0.000 0.903 373 Q HN 0.594 nan 8.270 nan 0.000 0.433 374 K N 0.061 120.289 120.400 -0.287 0.000 2.025 374 K HA -0.126 4.197 4.320 0.006 0.000 0.207 374 K C 1.953 178.442 176.600 -0.186 0.000 1.049 374 K CA 1.541 57.712 56.287 -0.194 0.000 0.933 374 K CB -0.313 32.062 32.500 -0.209 0.000 0.714 374 K HN 0.343 nan 8.250 nan 0.000 0.438 375 I N 1.233 121.633 120.570 -0.283 0.000 2.286 375 I HA -0.242 3.932 4.170 0.006 0.000 0.248 375 I C 2.244 178.330 176.117 -0.052 0.000 1.115 375 I CA 1.364 62.514 61.300 -0.250 0.000 1.392 375 I CB -0.483 37.372 38.000 -0.241 0.000 1.065 375 I HN 0.225 nan 8.210 nan 0.000 0.418 376 T N 0.131 114.696 114.554 0.019 0.000 2.674 376 T HA -0.177 4.177 4.350 0.006 0.000 0.265 376 T C 1.950 176.646 174.700 -0.007 0.000 1.039 376 T CA 2.174 64.304 62.100 0.050 0.000 1.150 376 T CB -0.399 68.494 68.868 0.042 0.000 0.864 376 T HN 0.364 nan 8.240 nan 0.000 0.427 377 T N 1.507 116.040 114.554 -0.034 0.000 2.720 377 T HA -0.119 4.234 4.350 0.006 0.000 0.268 377 T C 1.924 176.590 174.700 -0.057 0.000 1.037 377 T CA 1.398 63.477 62.100 -0.034 0.000 1.144 377 T CB -0.265 68.584 68.868 -0.032 0.000 0.864 377 T HN 0.515 nan 8.240 nan 0.000 0.444 378 E N 0.533 120.688 120.200 -0.075 0.000 2.106 378 E HA -0.112 4.241 4.350 0.006 0.000 0.192 378 E C 2.280 178.777 176.600 -0.170 0.000 0.984 378 E CA 1.082 57.410 56.400 -0.120 0.000 0.806 378 E CB -0.002 29.637 29.700 -0.101 0.000 0.750 378 E HN 0.361 nan 8.360 nan 0.000 0.458 379 S N 0.586 116.256 115.700 -0.050 0.000 2.371 379 S HA -0.071 4.403 4.470 0.006 0.000 0.224 379 S C 1.962 176.569 174.600 0.011 0.000 1.029 379 S CA 0.716 58.974 58.200 0.097 0.000 0.978 379 S CB -0.135 63.192 63.200 0.211 0.000 0.833 379 S HN 0.296 nan 8.310 nan 0.000 0.466 380 I N 1.214 121.773 120.570 -0.018 0.000 2.226 380 I HA -0.156 4.018 4.170 0.006 0.000 0.245 380 I C 2.149 178.221 176.117 -0.075 0.000 1.100 380 I CA 0.956 62.242 61.300 -0.023 0.000 1.374 380 I CB -0.405 37.589 38.000 -0.009 0.000 1.057 380 I HN 0.161 nan 8.210 nan 0.000 0.413 381 V N 1.149 120.991 119.914 -0.120 0.000 2.295 381 V HA -0.267 3.856 4.120 0.006 0.000 0.246 381 V C 2.186 178.131 176.094 -0.248 0.000 1.049 381 V CA 1.897 64.108 62.300 -0.149 0.000 1.024 381 V CB -0.272 31.464 31.823 -0.143 0.000 0.648 381 V HN 0.310 nan 8.190 nan 0.000 0.447 382 I N -1.724 118.577 120.570 -0.449 0.000 2.296 382 I HA -0.127 4.047 4.170 0.006 0.000 0.242 382 I C 2.114 177.776 176.117 -0.759 0.000 1.087 382 I CA 1.376 62.222 61.300 -0.758 0.000 1.393 382 I CB -0.293 36.876 38.000 -1.385 0.000 1.093 382 I HN 0.356 nan 8.210 nan 0.000 0.421 383 W N 0.566 121.696 121.300 -0.283 0.000 3.177 383 W HA 0.353 5.016 4.660 0.006 0.000 0.309 383 W C 1.592 177.964 176.519 -0.245 0.000 1.224 383 W CA 0.727 57.800 57.345 -0.452 0.000 1.718 383 W CB -0.452 28.573 29.460 -0.726 0.000 1.078 383 W HN 0.412 nan 8.180 nan 0.000 0.618 384 G N 1.836 110.636 108.800 0.001 0.000 2.179 384 G HA2 -0.309 3.655 3.960 0.006 0.000 0.260 384 G HA3 -0.309 3.655 3.960 0.006 0.000 0.260 384 G C 0.296 175.222 174.900 0.044 0.000 0.977 384 G CA 0.979 46.093 45.100 0.023 0.000 0.641 384 G HN 0.356 nan 8.290 nan 0.000 0.533 385 K N -0.546 119.889 120.400 0.059 0.000 2.509 385 K HA 0.702 5.025 4.320 0.006 0.000 0.266 385 K C -0.242 176.368 176.600 0.017 0.000 0.987 385 K CA -0.294 56.016 56.287 0.038 0.000 0.868 385 K CB 1.286 33.810 32.500 0.039 0.000 1.421 385 K HN 0.461 nan 8.250 nan 0.000 0.444 386 T N -0.491 114.054 114.554 -0.015 0.000 2.889 386 T HA 0.443 4.797 4.350 0.006 0.000 0.291 386 T C -2.022 172.565 174.700 -0.188 0.000 0.995 386 T CA -1.319 60.740 62.100 -0.068 0.000 1.092 386 T CB 0.881 69.738 68.868 -0.018 0.000 0.954 386 T HN 0.508 nan 8.240 nan 0.000 0.506 387 P HA 0.398 nan 4.420 nan 0.000 0.284 387 P C -1.059 175.844 177.300 -0.661 0.000 1.258 387 P CA -0.929 61.840 63.100 -0.551 0.000 0.824 387 P CB 1.013 32.285 31.700 -0.712 0.000 1.038 388 K N 1.757 121.886 120.400 -0.452 0.000 2.349 388 K HA 0.334 4.658 4.320 0.006 0.000 0.288 388 K C -0.215 176.184 176.600 -0.334 0.000 1.058 388 K CA -0.040 56.079 56.287 -0.280 0.000 0.953 388 K CB -0.024 32.368 32.500 -0.181 0.000 0.997 388 K HN 0.310 nan 8.250 nan 0.000 0.477 389 F N 1.995 121.895 119.950 -0.084 0.000 2.377 389 F HA 0.305 4.835 4.527 0.004 0.000 0.328 389 F C 0.749 176.573 175.800 0.040 0.000 1.094 389 F CA -0.545 57.417 58.000 -0.063 0.000 1.093 389 F CB 1.046 39.979 39.000 -0.112 0.000 1.214 389 F HN 0.115 nan 8.300 nan 0.000 0.518 390 K N 4.573 125.126 120.400 0.257 0.000 2.507 390 K HA 0.495 4.819 4.320 0.006 0.000 0.253 390 K C -1.315 175.424 176.600 0.231 0.000 0.969 390 K CA -0.334 56.088 56.287 0.225 0.000 0.908 390 K CB 1.667 34.261 32.500 0.157 0.000 1.127 390 K HN 0.526 nan 8.250 nan 0.000 0.437 391 L N 3.493 124.894 121.223 0.297 0.000 2.330 391 L HA 0.484 4.828 4.340 0.006 0.000 0.271 391 L C -1.912 175.132 176.870 0.290 0.000 1.013 391 L CA -2.164 52.779 54.840 0.171 0.000 0.816 391 L CB 1.782 43.743 42.059 -0.163 0.000 1.287 391 L HN 0.307 nan 8.230 nan 0.000 0.435 392 P HA 0.242 nan 4.420 nan 0.000 0.214 392 P C -0.659 176.886 177.300 0.407 0.000 1.807 392 P CA 0.309 63.610 63.100 0.334 0.000 0.921 392 P CB 0.338 32.181 31.700 0.239 0.000 1.835 393 I N 0.411 121.266 120.570 0.476 0.000 2.722 393 I HA 0.231 4.405 4.170 0.006 0.000 0.292 393 I C -0.963 175.273 176.117 0.198 0.000 1.267 393 I CA -1.082 60.344 61.300 0.210 0.000 1.036 393 I CB 2.794 40.798 38.000 0.006 0.000 1.281 393 I HN -0.066 nan 8.210 nan 0.000 0.423 394 Q N 7.028 126.724 119.800 -0.174 0.000 2.259 394 Q HA 0.369 4.713 4.340 0.006 0.000 0.249 394 Q C 0.148 176.267 176.000 0.198 0.000 0.914 394 Q CA -0.952 54.684 55.803 -0.278 0.000 0.904 394 Q CB 1.607 29.975 28.738 -0.616 0.000 1.213 394 Q HN 0.469 nan 8.270 nan 0.000 0.428 395 K N 2.002 122.563 120.400 0.269 0.000 2.049 395 K HA -0.318 4.006 4.320 0.006 0.000 0.219 395 K C 1.655 178.478 176.600 0.372 0.000 1.056 395 K CA 2.204 58.720 56.287 0.382 0.000 0.946 395 K CB -0.577 32.002 32.500 0.132 0.000 0.723 395 K HN 0.905 nan 8.250 nan 0.000 0.453 396 E N 0.897 121.213 120.200 0.193 0.000 2.065 396 E HA -0.191 4.162 4.350 0.006 0.000 0.201 396 E C 1.845 178.553 176.600 0.180 0.000 1.016 396 E CA 2.117 58.610 56.400 0.156 0.000 0.818 396 E CB -0.175 29.564 29.700 0.065 0.000 0.749 396 E HN 0.355 nan 8.360 nan 0.000 0.453 397 T N 0.150 114.796 114.554 0.153 0.000 2.665 397 T HA -0.206 4.147 4.350 0.006 0.000 0.268 397 T C 1.229 176.076 174.700 0.246 0.000 1.035 397 T CA 1.718 63.903 62.100 0.142 0.000 1.151 397 T CB -0.648 68.268 68.868 0.079 0.000 0.862 397 T HN 0.422 nan 8.240 nan 0.000 0.438 398 W N 1.730 123.138 121.300 0.179 0.000 2.379 398 W HA -0.034 4.627 4.660 0.002 0.000 0.307 398 W C 2.414 179.234 176.519 0.502 0.000 1.200 398 W CA 1.163 58.669 57.345 0.268 0.000 1.297 398 W CB -0.279 29.291 29.460 0.183 0.000 1.140 398 W HN 0.308 nan 8.180 nan 0.000 0.507 399 E N -0.925 119.616 120.200 0.569 0.000 2.110 399 E HA -0.216 4.138 4.350 0.006 0.000 0.193 399 E C 2.017 178.632 176.600 0.025 0.000 0.988 399 E CA 2.122 58.798 56.400 0.460 0.000 0.804 399 E CB -0.214 29.742 29.700 0.427 0.000 0.745 399 E HN 0.131 nan 8.360 nan 0.000 0.458 400 T N 0.030 114.623 114.554 0.066 0.000 2.674 400 T HA -0.206 4.147 4.350 0.006 0.000 0.265 400 T C 1.093 175.779 174.700 -0.024 0.000 1.039 400 T CA 1.537 63.633 62.100 -0.007 0.000 1.150 400 T CB -0.541 68.352 68.868 0.042 0.000 0.864 400 T HN 0.499 nan 8.240 nan 0.000 0.427 401 W N 0.977 122.180 121.300 -0.162 0.000 2.354 401 W HA -0.140 4.527 4.660 0.012 0.000 0.315 401 W C 2.119 178.506 176.519 -0.220 0.000 1.206 401 W CA 1.205 58.428 57.345 -0.203 0.000 1.290 401 W CB -0.716 28.592 29.460 -0.253 0.000 1.152 401 W HN 0.387 nan 8.180 nan 0.000 0.489 402 W N 2.061 122.967 121.300 -0.656 0.000 2.277 402 W HA -0.292 4.370 4.660 0.003 0.000 0.330 402 W C 2.257 178.384 176.519 -0.654 0.000 1.263 402 W CA 3.716 60.429 57.345 -1.054 0.000 1.211 402 W CB -1.320 27.465 29.460 -1.125 0.000 1.167 402 W HN -0.140 nan 8.180 nan 0.000 0.459 403 T N 1.404 115.353 114.554 -1.009 0.000 2.869 403 T HA -0.281 4.072 4.350 0.006 0.000 0.270 403 T C 1.337 175.760 174.700 -0.462 0.000 1.082 403 T CA 1.966 63.508 62.100 -0.929 0.000 1.123 403 T CB -0.503 67.809 68.868 -0.927 0.000 0.856 403 T HN 0.694 nan 8.240 nan 0.000 0.499 404 E N -0.736 119.240 120.200 -0.373 0.000 2.476 404 E HA 0.052 4.405 4.350 0.006 0.000 0.199 404 E C 0.203 176.698 176.600 -0.174 0.000 1.021 404 E CA -0.479 55.788 56.400 -0.222 0.000 0.907 404 E CB -0.014 29.599 29.700 -0.145 0.000 0.974 404 E HN 0.456 nan 8.360 nan 0.000 0.489 405 Y N 2.226 122.215 120.300 -0.519 0.000 2.301 405 Y HA 0.054 4.610 4.550 0.009 0.000 0.325 405 Y C 1.118 176.785 175.900 -0.388 0.000 1.203 405 Y CA -1.689 56.070 58.100 -0.569 0.000 1.255 405 Y CB 0.600 38.416 38.460 -1.073 0.000 1.232 405 Y HN 0.166 nan 8.280 nan 0.000 0.501 406 W N 3.056 123.991 121.300 -0.609 0.000 2.467 406 W HA -0.010 4.655 4.660 0.007 0.000 0.275 406 W C -0.153 176.124 176.519 -0.404 0.000 1.239 406 W CA 0.233 57.311 57.345 -0.445 0.000 1.266 406 W CB -0.398 28.823 29.460 -0.398 0.000 1.112 406 W HN 0.531 nan 8.180 nan 0.000 0.576 407 Q N 1.434 120.372 119.800 -1.436 0.000 2.260 407 Q HA 0.499 4.843 4.340 0.006 0.000 0.242 407 Q C -0.245 175.543 176.000 -0.353 0.000 0.932 407 Q CA -0.333 54.911 55.803 -0.932 0.000 0.891 407 Q CB 1.576 29.441 28.738 -1.455 0.000 1.222 407 Q HN 0.060 nan 8.270 nan 0.000 0.453 408 A N 2.245 124.985 122.820 -0.133 0.000 2.363 408 A HA 0.505 4.828 4.320 0.006 0.000 0.270 408 A C -0.280 177.321 177.584 0.029 0.000 1.121 408 A CA 0.025 52.056 52.037 -0.010 0.000 0.800 408 A CB 1.139 20.159 19.000 0.032 0.000 1.052 408 A HN 0.661 nan 8.150 nan 0.000 0.493 409 T N 2.198 116.797 114.554 0.076 0.000 2.868 409 T HA 0.636 4.990 4.350 0.006 0.000 0.306 409 T C -1.968 172.896 174.700 0.273 0.000 1.224 409 T CA -0.418 61.781 62.100 0.164 0.000 1.012 409 T CB 1.164 70.160 68.868 0.213 0.000 1.221 409 T HN 1.098 nan 8.240 nan 0.000 0.499 410 W N 5.612 126.958 121.300 0.077 0.000 3.827 410 W HA 0.491 5.157 4.660 0.009 0.000 0.307 410 W C -2.622 173.843 176.519 -0.090 0.000 1.204 410 W CA -0.988 56.364 57.345 0.011 0.000 1.250 410 W CB 0.859 30.296 29.460 -0.038 0.000 1.281 410 W HN 0.611 nan 8.180 nan 0.000 0.494 411 I N 8.601 128.467 120.570 -1.174 0.000 2.328 411 I HA 0.191 4.365 4.170 0.006 0.000 0.287 411 I C -1.269 173.855 176.117 -1.655 0.000 1.012 411 I CA -1.965 58.533 61.300 -1.338 0.000 1.195 411 I CB 1.661 38.801 38.000 -1.432 0.000 1.350 411 I HN 0.190 nan 8.210 nan 0.000 0.464 412 P HA -0.245 nan 4.420 nan 0.000 0.216 412 P C -0.105 177.031 177.300 -0.275 0.000 0.860 412 P CA 1.488 64.299 63.100 -0.482 0.000 1.042 412 P CB 0.216 31.864 31.700 -0.086 0.000 0.716 413 E N -1.466 118.694 120.200 -0.068 0.000 2.349 413 E HA 0.248 4.602 4.350 0.006 0.000 0.290 413 E C -1.595 175.082 176.600 0.129 0.000 0.901 413 E CA -0.752 55.645 56.400 -0.004 0.000 0.800 413 E CB 0.717 30.417 29.700 -0.001 0.000 1.303 413 E HN 0.246 nan 8.360 nan 0.000 0.397 414 W N 3.591 124.801 121.300 -0.151 0.000 3.062 414 W HA 0.681 5.341 4.660 -0.001 0.000 0.336 414 W C -1.543 174.940 176.519 -0.060 0.000 1.224 414 W CA -0.930 56.359 57.345 -0.093 0.000 1.159 414 W CB 0.708 30.064 29.460 -0.172 0.000 1.454 414 W HN 0.554 nan 8.180 nan 0.000 0.569 415 E N 1.664 121.894 120.200 0.050 0.000 2.272 415 E HA 0.391 4.745 4.350 0.006 0.000 0.269 415 E C -1.771 174.954 176.600 0.209 0.000 0.877 415 E CA -0.772 55.568 56.400 -0.099 0.000 0.755 415 E CB 2.476 32.155 29.700 -0.036 0.000 1.192 415 E HN 0.263 nan 8.360 nan 0.000 0.422 416 F N 4.523 124.458 119.950 -0.025 0.000 2.518 416 F HA 0.329 4.849 4.527 -0.011 0.000 0.359 416 F C -0.988 174.901 175.800 0.149 0.000 1.118 416 F CA -0.219 57.909 58.000 0.213 0.000 1.287 416 F CB 1.200 40.279 39.000 0.132 0.000 1.132 416 F HN 0.184 nan 8.300 nan 0.000 0.587 417 V N 7.289 126.872 119.914 -0.551 0.000 2.409 417 V HA 0.269 4.393 4.120 0.006 0.000 0.290 417 V C -0.722 174.853 176.094 -0.866 0.000 1.017 417 V CA -0.831 61.141 62.300 -0.547 0.000 0.841 417 V CB 1.019 32.778 31.823 -0.106 0.000 1.003 417 V HN 0.830 nan 8.190 nan 0.000 0.426 418 N N 4.725 122.862 118.700 -0.939 0.000 2.605 418 N HA 0.161 4.905 4.740 0.006 0.000 0.282 418 N C -0.458 174.948 175.510 -0.173 0.000 1.206 418 N CA 0.322 53.074 53.050 -0.497 0.000 1.074 418 N CB 0.013 38.374 38.487 -0.209 0.000 1.434 418 N HN 0.699 nan 8.380 nan 0.000 0.506 419 T N 4.144 118.643 114.554 -0.092 0.000 2.963 419 T HA 0.329 4.682 4.350 0.006 0.000 0.328 419 T C -2.622 172.094 174.700 0.028 0.000 1.048 419 T CA -1.139 60.946 62.100 -0.025 0.000 1.033 419 T CB 1.586 70.447 68.868 -0.011 0.000 1.010 419 T HN 0.260 nan 8.240 nan 0.000 0.469 420 P HA 0.168 nan 4.420 nan 0.000 0.266 420 P C -2.171 175.145 177.300 0.026 0.000 1.195 420 P CA -0.883 62.239 63.100 0.038 0.000 0.768 420 P CB -0.106 31.607 31.700 0.022 0.000 0.838 421 P HA 0.202 nan 4.420 nan 0.000 0.285 421 P C -0.908 176.441 177.300 0.082 0.000 1.259 421 P CA -0.088 63.036 63.100 0.041 0.000 0.794 421 P CB 0.822 32.535 31.700 0.020 0.000 0.940 422 L N 3.279 124.563 121.223 0.101 0.000 2.305 422 L HA 0.280 4.624 4.340 0.006 0.000 0.281 422 L C 1.119 178.056 176.870 0.112 0.000 1.085 422 L CA -1.190 53.746 54.840 0.161 0.000 0.813 422 L CB 1.146 43.313 42.059 0.181 0.000 1.157 422 L HN 0.256 nan 8.230 nan 0.000 0.436 423 V N 2.255 122.260 119.914 0.151 0.000 2.715 423 V HA 0.449 4.573 4.120 0.006 0.000 0.299 423 V C -0.099 176.034 176.094 0.064 0.000 1.054 423 V CA -0.208 62.176 62.300 0.140 0.000 1.077 423 V CB 0.921 32.877 31.823 0.222 0.000 0.972 423 V HN 0.987 nan 8.190 nan 0.000 0.484 424 K N 4.348 124.773 120.400 0.042 0.000 2.533 424 K HA 0.724 5.048 4.320 0.006 0.000 0.284 424 K C -1.621 174.990 176.600 0.019 0.000 1.025 424 K CA -1.139 55.127 56.287 -0.035 0.000 0.900 424 K CB 1.834 34.230 32.500 -0.174 0.000 1.519 424 K HN 0.564 nan 8.250 nan 0.000 0.432 425 L N 1.964 123.177 121.223 -0.018 0.000 2.262 425 L HA 0.329 4.673 4.340 0.006 0.000 0.288 425 L C -0.117 176.779 176.870 0.043 0.000 1.035 425 L CA -0.663 54.193 54.840 0.027 0.000 0.820 425 L CB 0.475 42.521 42.059 -0.022 0.000 1.204 425 L HN 0.678 nan 8.230 nan 0.000 0.424 426 W N 2.990 124.254 121.300 -0.060 0.000 2.525 426 W HA -0.048 4.619 4.660 0.012 0.000 0.259 426 W C 0.314 176.933 176.519 0.166 0.000 1.253 426 W CA 0.096 57.477 57.345 0.061 0.000 1.262 426 W CB -0.384 29.154 29.460 0.129 0.000 1.122 426 W HN 0.483 nan 8.180 nan 0.000 0.607 427 Y N -2.750 117.681 120.300 0.219 0.000 2.641 427 Y HA 0.638 5.190 4.550 0.004 0.000 0.333 427 Y C -1.190 174.773 175.900 0.104 0.000 1.174 427 Y CA -2.324 55.857 58.100 0.134 0.000 1.057 427 Y CB 0.521 39.055 38.460 0.123 0.000 1.322 427 Y HN -0.139 nan 8.280 nan 0.000 0.457 428 Q N 2.470 122.434 119.800 0.273 0.000 2.268 428 Q HA 0.533 4.877 4.340 0.006 0.000 0.266 428 Q C -1.482 174.645 176.000 0.210 0.000 1.006 428 Q CA -0.771 55.132 55.803 0.166 0.000 0.824 428 Q CB 3.092 31.882 28.738 0.087 0.000 1.306 428 Q HN 0.732 nan 8.270 nan 0.000 0.424 429 L N 1.962 123.306 121.223 0.203 0.000 2.461 429 L HA 0.136 4.480 4.340 0.006 0.000 0.272 429 L C 0.623 177.582 176.870 0.149 0.000 1.197 429 L CA -0.203 54.735 54.840 0.164 0.000 0.836 429 L CB 0.336 42.467 42.059 0.120 0.000 1.105 429 L HN 0.450 nan 8.230 nan 0.000 0.477 430 E N 1.536 121.851 120.200 0.191 0.000 2.383 430 E HA -0.001 4.353 4.350 0.006 0.000 0.264 430 E C 0.187 176.970 176.600 0.306 0.000 1.050 430 E CA -0.147 56.387 56.400 0.224 0.000 0.896 430 E CB 1.175 31.017 29.700 0.236 0.000 0.982 430 E HN 0.280 nan 8.360 nan 0.000 0.424 431 K N 1.012 121.536 120.400 0.207 0.000 2.400 431 K HA 0.029 4.353 4.320 0.006 0.000 0.194 431 K C -0.218 176.526 176.600 0.240 0.000 1.033 431 K CA 0.669 57.081 56.287 0.208 0.000 1.021 431 K CB 0.514 33.075 32.500 0.101 0.000 0.808 431 K HN 0.257 nan 8.250 nan 0.000 0.505 432 E N 0.613 120.863 120.200 0.083 0.000 2.308 432 E HA 0.253 4.606 4.350 0.006 0.000 0.275 432 E C -2.751 173.432 176.600 -0.694 0.000 0.890 432 E CA -2.459 53.802 56.400 -0.232 0.000 0.754 432 E CB 1.732 31.360 29.700 -0.121 0.000 1.207 432 E HN -0.079 nan 8.360 nan 0.000 0.426 433 P HA 0.064 nan 4.420 nan 0.000 0.265 433 P C -0.000 177.061 177.300 -0.398 0.000 1.187 433 P CA 0.225 62.664 63.100 -1.102 0.000 0.766 433 P CB 0.550 31.823 31.700 -0.711 0.000 0.820 434 I N 2.682 123.130 120.570 -0.204 0.000 2.396 434 I HA 0.086 4.260 4.170 0.006 0.000 0.289 434 I C 0.727 176.813 176.117 -0.050 0.000 1.056 434 I CA -0.731 60.522 61.300 -0.079 0.000 1.365 434 I CB 0.663 38.658 38.000 -0.007 0.000 1.407 434 I HN 0.054 nan 8.210 nan 0.000 0.509 435 V N 6.185 126.072 119.914 -0.044 0.000 2.686 435 V HA 0.343 4.467 4.120 0.006 0.000 0.295 435 V C 1.307 177.397 176.094 -0.007 0.000 1.055 435 V CA 0.781 63.066 62.300 -0.026 0.000 1.050 435 V CB 0.699 32.506 31.823 -0.025 0.000 0.984 435 V HN 1.142 nan 8.190 nan 0.000 0.482 436 G N 3.182 111.983 108.800 0.002 0.000 2.267 436 G HA2 -0.174 3.789 3.960 0.006 0.000 0.257 436 G HA3 -0.174 3.789 3.960 0.006 0.000 0.257 436 G C 0.476 175.388 174.900 0.021 0.000 0.998 436 G CA 0.330 45.436 45.100 0.010 0.000 0.620 436 G HN 1.503 nan 8.290 nan 0.000 0.529 437 A N 0.200 123.036 122.820 0.026 0.000 2.322 437 A HA 0.658 4.982 4.320 0.006 0.000 0.269 437 A C 0.421 178.044 177.584 0.065 0.000 1.094 437 A CA 0.536 52.602 52.037 0.049 0.000 0.807 437 A CB 0.508 19.538 19.000 0.050 0.000 1.047 437 A HN 0.598 nan 8.150 nan 0.000 0.487 438 E N 0.244 120.506 120.200 0.102 0.000 2.366 438 E HA 0.309 4.662 4.350 0.006 0.000 0.266 438 E C -0.736 175.956 176.600 0.153 0.000 1.051 438 E CA -0.033 56.426 56.400 0.097 0.000 0.884 438 E CB 0.562 30.330 29.700 0.114 0.000 1.006 438 E HN 0.563 nan 8.360 nan 0.000 0.417 439 T N 4.283 118.874 114.554 0.061 0.000 2.770 439 T HA 0.360 4.713 4.350 0.006 0.000 0.283 439 T C -0.974 173.737 174.700 0.019 0.000 0.988 439 T CA -0.412 61.737 62.100 0.081 0.000 0.957 439 T CB 0.072 68.979 68.868 0.065 0.000 0.930 439 T HN 0.219 nan 8.240 nan 0.000 0.443 440 F N 2.431 122.310 119.950 -0.119 0.000 2.427 440 F HA 0.442 4.973 4.527 0.007 0.000 0.346 440 F C -0.291 175.412 175.800 -0.162 0.000 1.120 440 F CA -1.289 56.670 58.000 -0.068 0.000 1.033 440 F CB 0.980 39.874 39.000 -0.177 0.000 1.126 440 F HN 0.517 nan 8.300 nan 0.000 0.462 441 Y N 3.388 123.812 120.300 0.207 0.000 2.593 441 Y HA 0.440 4.994 4.550 0.007 0.000 0.331 441 Y C 0.236 176.244 175.900 0.180 0.000 0.986 441 Y CA -1.101 57.084 58.100 0.142 0.000 1.262 441 Y CB 0.737 39.242 38.460 0.075 0.000 1.098 441 Y HN 0.419 nan 8.280 nan 0.000 0.506 442 V N -0.225 119.828 119.914 0.232 0.000 3.036 442 V HA 0.641 4.765 4.120 0.006 0.000 0.308 442 V C -0.205 175.987 176.094 0.164 0.000 1.070 442 V CA -0.291 62.142 62.300 0.222 0.000 1.056 442 V CB 1.975 33.898 31.823 0.168 0.000 1.084 442 V HN 0.665 nan 8.190 nan 0.000 0.471 456 G N 0.434 109.291 108.800 0.095 0.000 2.429 456 G HA2 0.648 4.611 3.960 0.006 0.000 0.300 456 G HA3 0.648 4.611 3.960 0.006 0.000 0.300 456 G C -1.246 173.740 174.900 0.144 0.000 1.598 456 G CA 0.159 45.289 45.100 0.050 0.000 0.863 456 G HN 1.838 nan 8.290 nan 0.000 0.614 457 Y N -1.037 119.327 120.300 0.108 0.000 2.634 457 Y HA 0.885 5.439 4.550 0.007 0.000 0.340 457 Y C -0.849 175.116 175.900 0.107 0.000 1.058 457 Y CA -1.833 56.360 58.100 0.155 0.000 1.081 457 Y CB 1.910 40.533 38.460 0.273 0.000 1.295 457 Y HN 0.634 nan 8.280 nan 0.000 0.487 458 V N 1.453 121.589 119.914 0.370 0.000 2.808 458 V HA 0.618 4.742 4.120 0.006 0.000 0.308 458 V C -0.355 175.860 176.094 0.203 0.000 1.099 458 V CA -0.261 62.148 62.300 0.181 0.000 0.920 458 V CB 1.848 33.705 31.823 0.056 0.000 1.014 458 V HN 1.153 nan 8.190 nan 0.000 0.425 459 T N -0.488 114.083 114.554 0.029 0.000 2.949 459 T HA 0.332 4.685 4.350 0.006 0.000 0.287 459 T C 1.010 175.692 174.700 -0.029 0.000 1.034 459 T CA -0.281 61.755 62.100 -0.107 0.000 1.018 459 T CB 1.555 70.138 68.868 -0.475 0.000 1.135 459 T HN 0.684 nan 8.240 nan 0.000 0.532 460 N N 1.148 119.849 118.700 0.003 0.000 2.309 460 N HA -0.128 4.615 4.740 0.006 0.000 0.182 460 N C 1.309 176.801 175.510 -0.029 0.000 1.018 460 N CA 0.712 53.768 53.050 0.011 0.000 0.876 460 N CB -0.415 38.104 38.487 0.053 0.000 0.972 460 N HN 0.651 nan 8.380 nan 0.000 0.434 461 R N -0.242 120.223 120.500 -0.058 0.000 2.319 461 R HA 0.138 4.482 4.340 0.006 0.000 0.204 461 R C 0.976 177.249 176.300 -0.046 0.000 0.954 461 R CA 0.466 56.536 56.100 -0.050 0.000 1.066 461 R CB -0.069 30.197 30.300 -0.057 0.000 0.991 461 R HN 0.494 nan 8.270 nan 0.000 0.486 462 G N 1.328 110.099 108.800 -0.049 0.000 2.299 462 G HA2 -0.334 3.630 3.960 0.006 0.000 0.237 462 G HA3 -0.334 3.630 3.960 0.006 0.000 0.237 462 G C 0.196 175.075 174.900 -0.035 0.000 1.027 462 G CA -0.190 44.886 45.100 -0.040 0.000 0.619 462 G HN 0.309 nan 8.290 nan 0.000 0.513 463 R N 1.129 121.612 120.500 -0.029 0.000 2.756 463 R HA 0.418 4.761 4.340 0.006 0.000 0.264 463 R C 0.556 176.861 176.300 0.007 0.000 1.026 463 R CA 1.147 57.253 56.100 0.010 0.000 1.121 463 R CB 0.093 30.430 30.300 0.061 0.000 0.999 463 R HN 0.803 nan 8.270 nan 0.000 0.449 464 Q N 0.252 120.005 119.800 -0.078 0.000 2.503 464 Q HA 0.456 4.799 4.340 0.006 0.000 0.268 464 Q C -1.818 173.927 176.000 -0.425 0.000 0.982 464 Q CA -1.174 54.440 55.803 -0.316 0.000 0.907 464 Q CB 1.727 30.354 28.738 -0.186 0.000 1.467 464 Q HN 0.306 nan 8.270 nan 0.000 0.394 465 K N 1.220 121.154 120.400 -0.775 0.000 2.507 465 K HA 0.605 4.929 4.320 0.006 0.000 0.251 465 K C -1.634 174.769 176.600 -0.328 0.000 0.943 465 K CA -0.494 55.518 56.287 -0.460 0.000 0.794 465 K CB 2.701 34.985 32.500 -0.360 0.000 1.188 465 K HN 0.481 nan 8.250 nan 0.000 0.428 466 V N 4.129 123.946 119.914 -0.163 0.000 2.326 466 V HA 0.407 4.530 4.120 0.006 0.000 0.281 466 V C -0.325 175.741 176.094 -0.047 0.000 1.015 466 V CA -0.906 61.342 62.300 -0.088 0.000 0.823 466 V CB 1.226 33.010 31.823 -0.065 0.000 1.009 466 V HN 0.578 nan 8.190 nan 0.000 0.436 467 V N 2.307 122.209 119.914 -0.019 0.000 2.966 467 V HA 0.825 4.949 4.120 0.006 0.000 0.317 467 V C 0.306 176.407 176.094 0.012 0.000 1.070 467 V CA -0.539 61.761 62.300 0.000 0.000 1.008 467 V CB 1.776 33.608 31.823 0.016 0.000 1.070 467 V HN 0.828 nan 8.190 nan 0.000 0.457 468 T N 1.523 116.086 114.554 0.014 0.000 2.749 468 T HA 0.747 5.101 4.350 0.006 0.000 0.287 468 T C -0.777 173.939 174.700 0.027 0.000 0.970 468 T CA -0.448 61.663 62.100 0.018 0.000 0.980 468 T CB 0.921 69.796 68.868 0.013 0.000 0.924 468 T HN 0.503 nan 8.240 nan 0.000 0.456 469 L N 3.800 125.042 121.223 0.031 0.000 2.322 469 L HA 0.614 4.957 4.340 0.006 0.000 0.281 469 L C 0.655 177.544 176.870 0.032 0.000 1.014 469 L CA -0.307 54.555 54.840 0.038 0.000 0.815 469 L CB 2.048 44.136 42.059 0.048 0.000 1.247 469 L HN 0.985 nan 8.230 nan 0.000 0.421 470 T N -2.044 112.528 114.554 0.031 0.000 2.856 470 T HA 0.534 4.887 4.350 0.006 0.000 0.283 470 T C -0.131 174.585 174.700 0.027 0.000 1.008 470 T CA -0.621 61.494 62.100 0.025 0.000 0.997 470 T CB 1.683 70.563 68.868 0.021 0.000 0.992 470 T HN 0.590 nan 8.240 nan 0.000 0.454 471 D N -1.078 119.335 120.400 0.023 0.000 3.006 471 D HA -0.169 4.475 4.640 0.006 0.000 0.208 471 D C 0.464 176.780 176.300 0.026 0.000 1.116 471 D CA 1.956 55.969 54.000 0.022 0.000 0.998 471 D CB -1.946 38.867 40.800 0.021 0.000 1.124 471 D HN 0.821 nan 8.370 nan 0.000 0.413 472 T N 0.283 114.855 114.554 0.031 0.000 2.940 472 T HA 0.337 4.690 4.350 0.006 0.000 0.309 472 T C 0.522 175.241 174.700 0.032 0.000 1.056 472 T CA 0.496 62.618 62.100 0.038 0.000 1.137 472 T CB 0.575 69.471 68.868 0.047 0.000 0.976 472 T HN 0.202 nan 8.240 nan 0.000 0.547 473 T N 4.767 119.342 114.554 0.034 0.000 2.899 473 T HA 0.252 4.606 4.350 0.006 0.000 0.284 473 T C 1.523 176.238 174.700 0.025 0.000 1.004 473 T CA -1.078 61.035 62.100 0.021 0.000 1.043 473 T CB 0.660 69.535 68.868 0.012 0.000 1.013 473 T HN 0.584 nan 8.240 nan 0.000 0.518 474 N N 1.102 119.807 118.700 0.008 0.000 2.049 474 N HA -0.176 4.567 4.740 0.006 0.000 0.198 474 N C 1.921 177.449 175.510 0.031 0.000 1.030 474 N CA 1.685 54.743 53.050 0.014 0.000 0.870 474 N CB -0.336 38.147 38.487 -0.007 0.000 1.045 474 N HN 0.678 nan 8.380 nan 0.000 0.434 475 Q N -0.237 119.560 119.800 -0.004 0.000 2.230 475 Q HA 0.021 4.365 4.340 0.006 0.000 0.202 475 Q C 1.790 177.907 176.000 0.196 0.000 0.963 475 Q CA 0.582 56.408 55.803 0.038 0.000 0.866 475 Q CB 0.080 28.619 28.738 -0.332 0.000 0.931 475 Q HN 0.222 nan 8.270 nan 0.000 0.452 476 K N 0.659 121.138 120.400 0.131 0.000 2.155 476 K HA -0.052 4.271 4.320 0.006 0.000 0.203 476 K C 1.771 178.443 176.600 0.120 0.000 1.052 476 K CA 1.038 57.408 56.287 0.139 0.000 0.948 476 K CB 0.041 32.599 32.500 0.096 0.000 0.728 476 K HN 0.090 nan 8.250 nan 0.000 0.448 477 T N 1.354 115.969 114.554 0.102 0.000 2.833 477 T HA -0.093 4.260 4.350 0.006 0.000 0.269 477 T C 1.394 176.161 174.700 0.112 0.000 1.054 477 T CA 1.329 63.486 62.100 0.095 0.000 1.135 477 T CB 0.012 68.925 68.868 0.077 0.000 0.869 477 T HN 0.415 nan 8.240 nan 0.000 0.466 478 E N 0.361 120.640 120.200 0.132 0.000 2.107 478 E HA -0.018 4.336 4.350 0.006 0.000 0.191 478 E C 1.920 178.594 176.600 0.123 0.000 0.982 478 E CA 0.596 57.081 56.400 0.141 0.000 0.809 478 E CB -0.090 29.721 29.700 0.186 0.000 0.756 478 E HN 0.236 nan 8.360 nan 0.000 0.459 479 L N 1.099 122.395 121.223 0.121 0.000 2.109 479 L HA -0.157 4.187 4.340 0.006 0.000 0.207 479 L C 2.311 179.243 176.870 0.104 0.000 1.086 479 L CA 1.506 56.387 54.840 0.068 0.000 0.760 479 L CB -0.511 41.571 42.059 0.038 0.000 0.910 479 L HN 0.085 nan 8.230 nan 0.000 0.437 480 Q N -0.684 119.196 119.800 0.134 0.000 2.020 480 Q HA -0.169 4.175 4.340 0.006 0.000 0.202 480 Q C 2.369 178.474 176.000 0.174 0.000 0.982 480 Q CA 1.833 57.747 55.803 0.186 0.000 0.838 480 Q CB -0.450 28.377 28.738 0.147 0.000 0.899 480 Q HN 0.521 nan 8.270 nan 0.000 0.423 481 A N 1.074 123.978 122.820 0.140 0.000 1.892 481 A HA -0.202 4.121 4.320 0.006 0.000 0.218 481 A C 2.177 179.831 177.584 0.117 0.000 1.188 481 A CA 1.496 53.621 52.037 0.147 0.000 0.631 481 A CB -0.853 18.234 19.000 0.145 0.000 0.822 481 A HN 0.356 nan 8.150 nan 0.000 0.447 482 I N -1.917 118.706 120.570 0.089 0.000 2.163 482 I HA -0.286 3.888 4.170 0.006 0.000 0.243 482 I C 2.516 178.653 176.117 0.033 0.000 1.085 482 I CA 1.881 63.198 61.300 0.028 0.000 1.347 482 I CB -0.509 37.499 38.000 0.014 0.000 1.044 482 I HN 0.531 nan 8.210 nan 0.000 0.408 483 Y N 1.581 121.843 120.300 -0.064 0.000 2.097 483 Y HA -0.274 4.279 4.550 0.006 0.000 0.282 483 Y C 2.391 178.243 175.900 -0.081 0.000 1.152 483 Y CA 1.375 59.429 58.100 -0.077 0.000 1.136 483 Y CB -0.769 37.666 38.460 -0.041 0.000 0.975 483 Y HN 0.046 nan 8.280 nan 0.000 0.498 484 L N -0.380 120.783 121.223 -0.101 0.000 1.990 484 L HA -0.311 4.033 4.340 0.006 0.000 0.213 484 L C 2.611 179.353 176.870 -0.214 0.000 1.072 484 L CA 1.848 56.608 54.840 -0.132 0.000 0.755 484 L CB -0.935 41.197 42.059 0.121 0.000 0.889 484 L HN 0.363 nan 8.230 nan 0.000 0.432 485 A N -0.389 122.253 122.820 -0.296 0.000 1.908 485 A HA -0.241 4.083 4.320 0.006 0.000 0.218 485 A C 2.177 179.270 177.584 -0.818 0.000 1.181 485 A CA 1.692 53.240 52.037 -0.815 0.000 0.627 485 A CB -0.772 17.827 19.000 -0.668 0.000 0.818 485 A HN 0.486 nan 8.150 nan 0.000 0.445 486 L N -1.409 119.549 121.223 -0.442 0.000 2.046 486 L HA -0.260 4.083 4.340 0.006 0.000 0.208 486 L C 2.930 179.639 176.870 -0.268 0.000 1.077 486 L CA 1.964 56.617 54.840 -0.312 0.000 0.747 486 L CB -0.414 41.584 42.059 -0.102 0.000 0.896 486 L HN 0.536 nan 8.230 nan 0.000 0.432 487 Q N -0.397 119.237 119.800 -0.277 0.000 2.079 487 Q HA -0.194 4.150 4.340 0.006 0.000 0.200 487 Q C 1.388 177.291 176.000 -0.161 0.000 0.974 487 Q CA 1.516 57.184 55.803 -0.224 0.000 0.840 487 Q CB 0.248 28.783 28.738 -0.338 0.000 0.898 487 Q HN 0.412 nan 8.270 nan 0.000 0.430 488 D N -0.067 120.229 120.400 -0.174 0.000 2.355 488 D HA -0.011 4.632 4.640 0.006 0.000 0.218 488 D C 0.390 176.679 176.300 -0.019 0.000 1.004 488 D CA 0.377 54.349 54.000 -0.047 0.000 0.880 488 D CB 0.136 40.990 40.800 0.091 0.000 0.911 488 D HN 0.199 nan 8.370 nan 0.000 0.528 489 S N -0.736 114.857 115.700 -0.178 0.000 2.681 489 S HA 0.625 5.098 4.470 0.006 0.000 0.270 489 S C 0.910 175.493 174.600 -0.028 0.000 1.209 489 S CA -0.651 57.501 58.200 -0.080 0.000 0.988 489 S CB 1.658 64.634 63.200 -0.373 0.000 1.006 489 S HN 0.086 nan 8.310 nan 0.000 0.558 490 G N -0.470 108.344 108.800 0.023 0.000 2.546 490 G HA2 0.384 4.348 3.960 0.006 0.000 0.239 490 G HA3 0.384 4.348 3.960 0.006 0.000 0.239 490 G C 0.389 175.286 174.900 -0.004 0.000 1.476 490 G CA -0.599 44.512 45.100 0.017 0.000 1.064 490 G HN 0.494 nan 8.290 nan 0.000 0.561 491 L N -0.146 121.082 121.223 0.008 0.000 2.217 491 L HA 0.211 4.555 4.340 0.006 0.000 0.211 491 L C 1.211 178.085 176.870 0.006 0.000 1.107 491 L CA 1.009 55.852 54.840 0.005 0.000 0.783 491 L CB -0.651 41.416 42.059 0.014 0.000 0.919 491 L HN 0.456 nan 8.230 nan 0.000 0.442 492 E N -0.882 119.328 120.200 0.016 0.000 2.176 492 E HA 0.591 4.944 4.350 0.006 0.000 0.267 492 E C -1.204 175.415 176.600 0.032 0.000 0.893 492 E CA -0.395 56.019 56.400 0.024 0.000 0.761 492 E CB 2.462 32.181 29.700 0.031 0.000 1.133 492 E HN -0.190 nan 8.360 nan 0.000 0.409 493 V N 1.923 121.851 119.914 0.023 0.000 2.925 493 V HA 0.447 4.570 4.120 0.006 0.000 0.311 493 V C -0.688 175.446 176.094 0.067 0.000 1.104 493 V CA -1.231 61.086 62.300 0.029 0.000 0.954 493 V CB 2.265 34.018 31.823 -0.116 0.000 1.022 493 V HN 0.581 nan 8.190 nan 0.000 0.427 494 N N 2.503 121.272 118.700 0.116 0.000 2.354 494 N HA 0.718 5.461 4.740 0.006 0.000 0.287 494 N C -1.246 174.318 175.510 0.090 0.000 1.016 494 N CA -0.260 52.874 53.050 0.140 0.000 0.871 494 N CB 2.326 40.890 38.487 0.129 0.000 1.299 494 N HN 0.660 nan 8.380 nan 0.000 0.482 495 I N 1.664 122.248 120.570 0.024 0.000 2.447 495 I HA 0.328 4.501 4.170 0.006 0.000 0.287 495 I C -0.477 175.586 176.117 -0.089 0.000 1.023 495 I CA -0.963 60.312 61.300 -0.042 0.000 1.083 495 I CB 2.084 40.033 38.000 -0.086 0.000 1.245 495 I HN -0.029 nan 8.210 nan 0.000 0.434 496 V N 4.972 124.775 119.914 -0.185 0.000 2.427 496 V HA 0.542 4.665 4.120 0.006 0.000 0.286 496 V C 0.131 176.172 176.094 -0.089 0.000 1.034 496 V CA -0.167 62.013 62.300 -0.200 0.000 0.893 496 V CB 1.711 33.259 31.823 -0.458 0.000 0.982 496 V HN 0.812 nan 8.190 nan 0.000 0.452 497 T N 1.529 116.055 114.554 -0.046 0.000 2.865 497 T HA 0.423 4.777 4.350 0.006 0.000 0.294 497 T C -0.062 174.579 174.700 -0.098 0.000 1.119 497 T CA -0.263 61.834 62.100 -0.005 0.000 1.007 497 T CB 1.905 70.807 68.868 0.057 0.000 1.225 497 T HN 0.832 nan 8.240 nan 0.000 0.515 498 D N 0.134 120.494 120.400 -0.067 0.000 2.474 498 D HA 0.149 4.792 4.640 0.006 0.000 0.213 498 D C 0.653 177.050 176.300 0.161 0.000 1.120 498 D CA -0.075 53.800 54.000 -0.209 0.000 0.836 498 D CB -0.026 40.697 40.800 -0.128 0.000 1.019 498 D HN 0.286 nan 8.370 nan 0.000 0.507 499 S N 1.286 117.141 115.700 0.258 0.000 2.494 499 S HA 0.035 4.508 4.470 0.006 0.000 0.312 499 S C 1.403 176.245 174.600 0.404 0.000 1.121 499 S CA -0.506 57.890 58.200 0.327 0.000 1.068 499 S CB 0.359 63.706 63.200 0.245 0.000 1.141 499 S HN 0.226 nan 8.310 nan 0.000 0.527 500 Q N 4.047 124.108 119.800 0.434 0.000 2.234 500 Q HA -0.227 4.117 4.340 0.006 0.000 0.206 500 Q C 1.427 177.477 176.000 0.083 0.000 0.980 500 Q CA 1.465 57.309 55.803 0.067 0.000 0.869 500 Q CB -0.665 27.983 28.738 -0.150 0.000 0.912 500 Q HN 0.902 nan 8.270 nan 0.000 0.436 501 Y N 2.130 122.457 120.300 0.045 0.000 2.070 501 Y HA -0.161 4.393 4.550 0.007 0.000 0.279 501 Y C 2.608 178.530 175.900 0.036 0.000 1.134 501 Y CA 1.689 59.808 58.100 0.032 0.000 1.113 501 Y CB -0.860 37.630 38.460 0.049 0.000 0.981 501 Y HN 0.125 nan 8.280 nan 0.000 0.487 502 A N 1.331 124.048 122.820 -0.172 0.000 1.948 502 A HA -0.185 4.138 4.320 0.006 0.000 0.220 502 A C 2.404 179.892 177.584 -0.160 0.000 1.177 502 A CA 1.761 53.629 52.037 -0.282 0.000 0.636 502 A CB -1.225 17.741 19.000 -0.056 0.000 0.815 502 A HN 0.645 nan 8.150 nan 0.000 0.449 503 L N -0.380 120.819 121.223 -0.039 0.000 2.017 503 L HA -0.126 4.217 4.340 0.006 0.000 0.208 503 L C 2.462 179.295 176.870 -0.060 0.000 1.073 503 L CA 2.358 57.185 54.840 -0.020 0.000 0.745 503 L CB -1.582 40.498 42.059 0.034 0.000 0.894 503 L HN 0.422 nan 8.230 nan 0.000 0.432 504 G N 0.549 109.301 108.800 -0.080 0.000 2.514 504 G HA2 -0.312 3.652 3.960 0.006 0.000 0.217 504 G HA3 -0.312 3.652 3.960 0.006 0.000 0.217 504 G C 1.624 176.512 174.900 -0.021 0.000 1.198 504 G CA 1.251 46.318 45.100 -0.055 0.000 0.780 504 G HN 0.432 nan 8.290 nan 0.000 0.565 505 I N 0.721 121.223 120.570 -0.113 0.000 2.069 505 I HA -0.234 3.940 4.170 0.006 0.000 0.237 505 I C 2.765 178.853 176.117 -0.050 0.000 1.053 505 I CA 1.351 62.578 61.300 -0.121 0.000 1.311 505 I CB -0.369 37.398 38.000 -0.389 0.000 1.030 505 I HN 0.151 nan 8.210 nan 0.000 0.398 506 I N 0.026 120.551 120.570 -0.076 0.000 2.361 506 I HA -0.295 3.879 4.170 0.006 0.000 0.251 506 I C 2.579 178.749 176.117 0.088 0.000 1.133 506 I CA 1.280 62.584 61.300 0.006 0.000 1.413 506 I CB -0.478 37.500 38.000 -0.037 0.000 1.073 506 I HN 0.383 nan 8.210 nan 0.000 0.424 507 Q N 0.543 120.377 119.800 0.058 0.000 2.224 507 Q HA -0.114 4.230 4.340 0.006 0.000 0.203 507 Q C 2.366 178.456 176.000 0.151 0.000 0.970 507 Q CA 1.355 57.210 55.803 0.087 0.000 0.865 507 Q CB -0.096 28.671 28.738 0.049 0.000 0.922 507 Q HN 0.573 nan 8.270 nan 0.000 0.445 508 A N 0.361 123.290 122.820 0.182 0.000 2.216 508 A HA -0.161 4.162 4.320 0.006 0.000 0.214 508 A C 0.792 178.486 177.584 0.182 0.000 1.160 508 A CA 0.655 52.851 52.037 0.265 0.000 0.725 508 A CB -0.188 18.991 19.000 0.297 0.000 0.784 508 A HN 0.467 nan 8.150 nan 0.000 0.472 509 Q N -1.755 118.124 119.800 0.133 0.000 2.468 509 Q HA -0.119 4.224 4.340 0.006 0.000 0.289 509 Q C -2.280 173.698 176.000 -0.037 0.000 1.299 509 Q CA 0.512 56.304 55.803 -0.018 0.000 0.838 509 Q CB -1.318 27.341 28.738 -0.132 0.000 1.195 509 Q HN 0.594 nan 8.270 nan 0.000 0.456 510 P HA -0.007 nan 4.420 nan 0.000 0.269 510 P C -0.163 177.192 177.300 0.093 0.000 1.215 510 P CA 0.659 63.815 63.100 0.094 0.000 0.780 510 P CB 0.760 32.526 31.700 0.111 0.000 0.898 511 D N -0.845 119.572 120.400 0.028 0.000 2.539 511 D HA 0.075 4.719 4.640 0.006 0.000 0.232 511 D C 0.051 176.293 176.300 -0.097 0.000 1.256 511 D CA -0.017 53.960 54.000 -0.038 0.000 0.810 511 D CB 0.105 40.838 40.800 -0.112 0.000 1.090 511 D HN 0.547 nan 8.370 nan 0.000 0.519 512 Q N -1.596 118.189 119.800 -0.025 0.000 2.438 512 Q HA 0.631 4.974 4.340 0.006 0.000 0.272 512 Q C -1.582 174.444 176.000 0.043 0.000 0.994 512 Q CA -0.904 54.884 55.803 -0.026 0.000 0.887 512 Q CB 1.866 30.586 28.738 -0.031 0.000 1.432 512 Q HN -0.046 nan 8.270 nan 0.000 0.392 513 S N -0.068 115.658 115.700 0.043 0.000 2.596 513 S HA 0.314 4.787 4.470 0.006 0.000 0.270 513 S C -0.446 174.198 174.600 0.073 0.000 1.155 513 S CA -0.023 58.251 58.200 0.124 0.000 0.827 513 S CB 1.638 64.951 63.200 0.189 0.000 1.130 513 S HN 0.819 nan 8.310 nan 0.000 0.467 514 E N 0.899 121.153 120.200 0.090 0.000 2.230 514 E HA 0.203 4.556 4.350 0.006 0.000 0.192 514 E C 0.610 177.240 176.600 0.051 0.000 0.987 514 E CA 0.550 56.977 56.400 0.045 0.000 0.841 514 E CB -0.121 29.593 29.700 0.022 0.000 0.783 514 E HN 0.250 nan 8.360 nan 0.000 0.481 515 S N 0.357 116.111 115.700 0.089 0.000 2.465 515 S HA 0.053 4.527 4.470 0.006 0.000 0.279 515 S C 0.807 175.410 174.600 0.004 0.000 1.201 515 S CA -0.548 57.688 58.200 0.060 0.000 1.053 515 S CB 0.940 64.201 63.200 0.102 0.000 0.953 515 S HN 0.365 nan 8.310 nan 0.000 0.488 516 E N 4.353 124.542 120.200 -0.018 0.000 2.153 516 E HA -0.128 4.225 4.350 0.006 0.000 0.194 516 E C 1.630 178.162 176.600 -0.113 0.000 0.988 516 E CA 0.787 57.154 56.400 -0.054 0.000 0.811 516 E CB -0.044 29.634 29.700 -0.038 0.000 0.746 516 E HN 0.826 nan 8.360 nan 0.000 0.466 517 L N 0.597 121.755 121.223 -0.108 0.000 2.017 517 L HA -0.183 4.160 4.340 0.006 0.000 0.208 517 L C 2.450 179.156 176.870 -0.273 0.000 1.073 517 L CA 1.205 55.926 54.840 -0.198 0.000 0.745 517 L CB -0.246 41.754 42.059 -0.097 0.000 0.894 517 L HN 0.131 nan 8.230 nan 0.000 0.432 518 V N 0.181 119.990 119.914 -0.174 0.000 2.343 518 V HA -0.303 3.820 4.120 0.006 0.000 0.247 518 V C 2.230 178.209 176.094 -0.191 0.000 1.051 518 V CA 1.918 64.100 62.300 -0.196 0.000 1.036 518 V CB -0.840 30.871 31.823 -0.186 0.000 0.654 518 V HN 0.530 nan 8.190 nan 0.000 0.451 519 N N -0.046 118.562 118.700 -0.154 0.000 2.223 519 N HA -0.193 4.551 4.740 0.006 0.000 0.185 519 N C 1.946 177.339 175.510 -0.195 0.000 1.016 519 N CA 1.428 54.391 53.050 -0.144 0.000 0.863 519 N CB -0.125 38.297 38.487 -0.108 0.000 0.983 519 N HN 0.637 nan 8.380 nan 0.000 0.429 520 Q N 0.679 120.307 119.800 -0.287 0.000 2.046 520 Q HA 0.008 4.352 4.340 0.006 0.000 0.200 520 Q C 2.248 178.014 176.000 -0.389 0.000 0.975 520 Q CA 0.838 56.420 55.803 -0.368 0.000 0.836 520 Q CB -0.034 28.315 28.738 -0.648 0.000 0.896 520 Q HN 0.361 nan 8.270 nan 0.000 0.428 521 I N 0.770 121.041 120.570 -0.499 0.000 2.163 521 I HA -0.320 3.854 4.170 0.006 0.000 0.243 521 I C 2.243 178.221 176.117 -0.231 0.000 1.085 521 I CA 1.251 62.369 61.300 -0.304 0.000 1.347 521 I CB -0.306 37.538 38.000 -0.261 0.000 1.044 521 I HN 0.227 nan 8.210 nan 0.000 0.408 522 I N 0.394 120.835 120.570 -0.216 0.000 2.208 522 I HA -0.282 3.892 4.170 0.006 0.000 0.245 522 I C 2.552 178.558 176.117 -0.184 0.000 1.097 522 I CA 1.299 62.489 61.300 -0.184 0.000 1.363 522 I CB -0.434 37.522 38.000 -0.072 0.000 1.051 522 I HN 0.261 nan 8.210 nan 0.000 0.413 523 E N 0.421 120.534 120.200 -0.145 0.000 2.110 523 E HA -0.215 4.139 4.350 0.006 0.000 0.193 523 E C 2.181 178.739 176.600 -0.069 0.000 0.988 523 E CA 0.979 57.323 56.400 -0.094 0.000 0.804 523 E CB -0.283 29.372 29.700 -0.075 0.000 0.745 523 E HN 0.514 nan 8.360 nan 0.000 0.458 524 Q N 0.444 120.199 119.800 -0.074 0.000 2.046 524 Q HA -0.042 4.301 4.340 0.006 0.000 0.200 524 Q C 2.586 178.510 176.000 -0.127 0.000 0.975 524 Q CA 0.688 56.462 55.803 -0.049 0.000 0.836 524 Q CB -0.407 28.342 28.738 0.018 0.000 0.896 524 Q HN 0.331 nan 8.270 nan 0.000 0.428 525 L N 0.195 121.261 121.223 -0.262 0.000 2.081 525 L HA -0.211 4.133 4.340 0.006 0.000 0.212 525 L C 2.358 179.050 176.870 -0.297 0.000 1.080 525 L CA 0.965 55.532 54.840 -0.456 0.000 0.754 525 L CB -0.443 40.972 42.059 -1.073 0.000 0.893 525 L HN 0.187 nan 8.230 nan 0.000 0.433 526 I N -0.592 119.897 120.570 -0.135 0.000 2.315 526 I HA -0.229 3.944 4.170 0.006 0.000 0.248 526 I C 2.269 178.447 176.117 0.101 0.000 1.117 526 I CA 0.929 62.301 61.300 0.119 0.000 1.404 526 I CB -0.242 37.896 38.000 0.230 0.000 1.071 526 I HN 0.190 nan 8.210 nan 0.000 0.419 527 K N 0.912 121.336 120.400 0.039 0.000 2.296 527 K HA 0.049 4.372 4.320 0.006 0.000 0.200 527 K C 0.721 177.335 176.600 0.024 0.000 1.048 527 K CA 0.536 56.846 56.287 0.039 0.000 0.966 527 K CB -0.221 32.293 32.500 0.023 0.000 0.754 527 K HN 0.213 nan 8.250 nan 0.000 0.466 528 K N 1.343 121.744 120.400 0.001 0.000 2.230 528 K HA 0.020 4.344 4.320 0.006 0.000 0.253 528 K C 1.197 177.813 176.600 0.027 0.000 1.008 528 K CA 0.107 56.393 56.287 -0.001 0.000 0.910 528 K CB 0.599 33.081 32.500 -0.029 0.000 0.994 528 K HN -0.070 nan 8.250 nan 0.000 0.495 529 E N 1.116 121.331 120.200 0.025 0.000 2.162 529 E HA 0.057 4.411 4.350 0.006 0.000 0.193 529 E C -0.222 176.405 176.600 0.044 0.000 0.953 529 E CA 0.953 57.374 56.400 0.036 0.000 0.849 529 E CB 0.472 30.188 29.700 0.028 0.000 0.810 529 E HN 0.370 nan 8.360 nan 0.000 0.470 530 K N 0.277 120.701 120.400 0.039 0.000 2.535 530 K HA 0.488 4.812 4.320 0.006 0.000 0.251 530 K C -1.399 175.232 176.600 0.053 0.000 0.942 530 K CA -0.374 55.946 56.287 0.054 0.000 0.798 530 K CB 3.127 35.656 32.500 0.048 0.000 1.267 530 K HN -0.231 nan 8.250 nan 0.000 0.434 531 V N 2.893 122.853 119.914 0.077 0.000 2.686 531 V HA 0.377 4.500 4.120 0.006 0.000 0.306 531 V C -1.657 174.526 176.094 0.148 0.000 1.065 531 V CA -0.909 61.433 62.300 0.070 0.000 0.894 531 V CB 1.760 33.587 31.823 0.006 0.000 1.004 531 V HN 0.729 nan 8.190 nan 0.000 0.424 532 Y N 4.976 125.276 120.300 -0.001 0.000 2.326 532 Y HA 0.683 5.236 4.550 0.005 0.000 0.329 532 Y C -1.043 174.858 175.900 0.001 0.000 0.973 532 Y CA -0.679 57.428 58.100 0.011 0.000 1.162 532 Y CB 1.546 40.013 38.460 0.012 0.000 1.147 532 Y HN 0.603 nan 8.280 nan 0.000 0.456 533 L N 5.896 126.887 121.223 -0.388 0.000 2.307 533 L HA 0.911 5.255 4.340 0.006 0.000 0.284 533 L C -0.777 175.814 176.870 -0.465 0.000 1.023 533 L CA -0.624 54.044 54.840 -0.288 0.000 0.810 533 L CB 1.203 43.169 42.059 -0.156 0.000 1.231 533 L HN 0.855 nan 8.230 nan 0.000 0.423 534 A N 3.947 126.620 122.820 -0.244 0.000 2.469 534 A HA 0.607 4.930 4.320 0.006 0.000 0.299 534 A C -2.108 175.513 177.584 0.062 0.000 1.098 534 A CA -0.500 51.460 52.037 -0.130 0.000 0.737 534 A CB 1.482 20.465 19.000 -0.029 0.000 1.312 534 A HN 0.794 nan 8.150 nan 0.000 0.414 535 W N 1.425 122.689 121.300 -0.060 0.000 2.761 535 W HA 0.641 5.304 4.660 0.005 0.000 0.340 535 W C -1.106 175.423 176.519 0.017 0.000 1.072 535 W CA -0.388 56.946 57.345 -0.019 0.000 1.215 535 W CB 1.972 31.419 29.460 -0.021 0.000 1.420 535 W HN 1.050 nan 8.180 nan 0.000 0.519 536 V N 2.525 121.820 119.914 -1.031 0.000 3.120 536 V HA 0.662 4.786 4.120 0.006 0.000 0.303 536 V C -2.949 172.332 176.094 -1.354 0.000 1.238 536 V CA -2.695 58.999 62.300 -1.009 0.000 1.008 536 V CB 1.449 33.057 31.823 -0.357 0.000 1.064 536 V HN 0.498 nan 8.190 nan 0.000 0.434 537 P HA 0.567 nan 4.420 nan 0.000 0.274 537 P C 0.218 177.351 177.300 -0.279 0.000 1.231 537 P CA 0.224 63.023 63.100 -0.502 0.000 0.790 537 P CB 1.502 33.086 31.700 -0.194 0.000 0.951 538 A N 0.917 123.665 122.820 -0.119 0.000 2.382 538 A HA 0.135 4.458 4.320 0.006 0.000 0.228 538 A C 0.563 178.167 177.584 0.034 0.000 1.217 538 A CA 0.713 52.726 52.037 -0.041 0.000 0.923 538 A CB -0.713 18.282 19.000 -0.008 0.000 0.979 538 A HN 0.561 nan 8.150 nan 0.000 0.515 539 H N 0.000 119.042 119.070 -0.047 0.000 2.539 539 H HA 0.000 4.559 4.556 0.006 0.000 0.296 539 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 539 H CB 0.000 29.755 29.762 -0.013 0.000 1.292 539 H HN 0.000 nan 8.280 nan 0.000 0.496