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 3ivs_1_A DATA FIRST_RESID 24 DATA SEQUENCE NPSDFLSRVN NFSIIESTLR EGEQFANAFF DTEKKIQIAK ALDNFGVDYI DATA SEQUENCE ELTSPVASEQ SRQDCEAICK LGLKCKILTH IRCHXDDARV AVETGVDGVD DATA SEQUENCE VVIGTXXXXX XXXXXXXXTY IIDSATEVIN FVKSKGIEVR FSSEDSFRSD DATA SEQUENCE LVDLLSLYKA VDKIGVNRVG IADTVGCATP RQVYDLIRTL RGVVSCDIEC DATA SEQUENCE HFHNDTGXAI ANAYCALEAG ATHIDTSILG IGERNGITPL GALLARXYVT DATA SEQUENCE DREYITHKYK LNQLRELENL VADAVEVQIP FNNYITGXCA FTHKAGIHAK DATA SEQUENCE AILANPSTYE ILKPEDFGXS RYVHVGSRLT GWNAIKSRAE QLNLHLXXXQ DATA SEQUENCE AKELTVRIKK LAXVRTLAXD DVDRVLREYH A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.553 175.510 0.072 0.000 1.280 24 N CA 0.000 53.082 53.050 0.053 0.000 0.885 24 N CB 0.000 38.512 38.487 0.041 0.000 1.341 25 P HA -0.033 nan 4.420 nan 0.000 0.216 25 P C 0.963 178.333 177.300 0.117 0.000 1.150 25 P CA 1.579 64.719 63.100 0.066 0.000 0.843 25 P CB -0.062 31.657 31.700 0.030 0.000 0.787 26 S N -0.204 115.563 115.700 0.113 0.000 2.400 26 S HA -0.188 4.288 4.470 0.010 0.000 0.232 26 S C 1.473 176.161 174.600 0.147 0.000 1.025 26 S CA 1.591 59.876 58.200 0.141 0.000 0.993 26 S CB -1.130 62.170 63.200 0.167 0.000 0.808 26 S HN 0.237 nan 8.310 nan 0.000 0.478 27 D N 0.855 121.331 120.400 0.126 0.000 2.228 27 D HA -0.083 4.563 4.640 0.010 0.000 0.203 27 D C 1.348 177.712 176.300 0.106 0.000 0.988 27 D CA 0.592 54.651 54.000 0.098 0.000 0.864 27 D CB -0.389 40.460 40.800 0.082 0.000 0.928 27 D HN 0.434 nan 8.370 nan 0.000 0.469 28 F N 0.528 120.488 119.950 0.017 0.000 2.269 28 F HA -0.058 4.475 4.527 0.010 0.000 0.301 28 F C 1.759 177.562 175.800 0.006 0.000 1.082 28 F CA 0.950 58.955 58.000 0.008 0.000 1.360 28 F CB 0.082 39.087 39.000 0.008 0.000 1.041 28 F HN -0.068 nan 8.300 nan 0.000 0.512 29 L N -0.943 120.341 121.223 0.102 0.000 2.509 29 L HA 0.062 4.408 4.340 0.010 0.000 0.222 29 L C 1.287 178.132 176.870 -0.043 0.000 1.123 29 L CA 0.030 54.884 54.840 0.024 0.000 0.856 29 L CB -0.507 41.597 42.059 0.076 0.000 0.985 29 L HN -0.030 nan 8.230 nan 0.000 0.456 30 S N 0.637 116.313 115.700 -0.039 0.000 2.549 30 S HA 0.080 4.556 4.470 0.010 0.000 0.283 30 S C 1.009 175.556 174.600 -0.087 0.000 1.320 30 S CA -0.366 57.803 58.200 -0.052 0.000 1.058 30 S CB 0.418 63.593 63.200 -0.041 0.000 0.882 30 S HN 0.202 nan 8.310 nan 0.000 0.498 31 R N 3.780 124.236 120.500 -0.075 0.000 2.552 31 R HA 0.114 4.460 4.340 0.010 0.000 0.314 31 R C 1.583 177.884 176.300 0.001 0.000 1.041 31 R CA 0.339 56.419 56.100 -0.034 0.000 1.076 31 R CB -0.848 29.465 30.300 0.021 0.000 1.290 31 R HN 0.693 nan 8.270 nan 0.000 0.563 32 V N -0.436 119.432 119.914 -0.077 0.000 2.720 32 V HA -0.181 3.945 4.120 0.010 0.000 0.256 32 V C 0.825 177.016 176.094 0.161 0.000 1.082 32 V CA 1.845 64.114 62.300 -0.053 0.000 1.101 32 V CB -0.649 31.099 31.823 -0.124 0.000 0.693 32 V HN 0.285 nan 8.190 nan 0.000 0.479 33 N N -0.050 118.648 118.700 -0.003 0.000 2.416 33 N HA 0.237 4.982 4.740 0.010 0.000 0.267 33 N C -0.321 174.705 175.510 -0.806 0.000 1.294 33 N CA -0.139 52.720 53.050 -0.318 0.000 0.891 33 N CB -0.104 38.204 38.487 -0.299 0.000 1.238 33 N HN 0.523 nan 8.380 nan 0.000 0.508 34 N N 0.514 119.074 118.700 -0.235 0.000 2.946 34 N HA 0.194 4.940 4.740 0.010 0.000 0.213 34 N C -1.867 173.722 175.510 0.132 0.000 1.440 34 N CA -0.627 52.315 53.050 -0.181 0.000 0.745 34 N CB 0.063 38.436 38.487 -0.189 0.000 1.471 34 N HN 0.278 nan 8.380 nan 0.000 0.569 35 F N -1.066 118.949 119.950 0.110 0.000 2.685 35 F HA 0.836 5.369 4.527 0.010 0.000 0.315 35 F C -0.760 175.099 175.800 0.099 0.000 1.126 35 F CA -0.856 57.183 58.000 0.064 0.000 0.950 35 F CB 1.134 40.182 39.000 0.080 0.000 1.360 35 F HN -0.078 nan 8.300 nan 0.000 0.469 36 S N 1.209 116.936 115.700 0.046 0.000 2.513 36 S HA 0.671 5.147 4.470 0.010 0.000 0.299 36 S C -0.814 173.947 174.600 0.269 0.000 1.087 36 S CA -0.658 57.554 58.200 0.020 0.000 1.012 36 S CB 1.578 64.728 63.200 -0.084 0.000 1.044 36 S HN 0.559 nan 8.310 nan 0.000 0.485 37 I N 2.629 123.387 120.570 0.314 0.000 2.353 37 I HA 0.375 4.551 4.170 0.010 0.000 0.293 37 I C -0.678 175.654 176.117 0.359 0.000 0.992 37 I CA -0.435 61.073 61.300 0.347 0.000 1.268 37 I CB 1.000 39.180 38.000 0.299 0.000 1.387 37 I HN 0.468 nan 8.210 nan 0.000 0.478 38 I N 6.278 127.017 120.570 0.282 0.000 2.307 38 I HA 0.166 4.342 4.170 0.010 0.000 0.287 38 I C 0.286 176.513 176.117 0.183 0.000 1.054 38 I CA -0.429 61.017 61.300 0.244 0.000 1.218 38 I CB 0.585 38.659 38.000 0.123 0.000 1.398 38 I HN 0.479 nan 8.210 nan 0.000 0.475 39 E N 4.003 124.313 120.200 0.184 0.000 2.290 39 E HA 0.125 4.481 4.350 0.010 0.000 0.277 39 E C 0.149 176.807 176.600 0.096 0.000 1.035 39 E CA 0.235 56.706 56.400 0.118 0.000 0.873 39 E CB 1.557 31.318 29.700 0.101 0.000 1.029 39 E HN 0.465 nan 8.360 nan 0.000 0.419 40 S N 2.380 118.124 115.700 0.073 0.000 2.749 40 S HA 0.059 4.535 4.470 0.010 0.000 0.246 40 S C 1.086 175.729 174.600 0.072 0.000 1.023 40 S CA -0.110 58.137 58.200 0.079 0.000 1.012 40 S CB 0.282 63.541 63.200 0.098 0.000 0.942 40 S HN 0.455 nan 8.310 nan 0.000 0.531 41 T N 2.080 116.662 114.554 0.048 0.000 2.778 41 T HA -0.024 4.331 4.350 0.010 0.000 0.269 41 T C 1.161 175.946 174.700 0.140 0.000 1.050 41 T CA 1.145 63.282 62.100 0.063 0.000 1.137 41 T CB -0.184 68.677 68.868 -0.013 0.000 0.860 41 T HN 0.409 nan 8.240 nan 0.000 0.468 42 L N -0.116 121.165 121.223 0.096 0.000 2.653 42 L HA 0.354 4.700 4.340 0.010 0.000 0.231 42 L C 2.144 179.101 176.870 0.145 0.000 1.153 42 L CA -0.005 54.915 54.840 0.132 0.000 0.933 42 L CB -0.052 42.041 42.059 0.056 0.000 1.175 42 L HN 0.093 nan 8.230 nan 0.000 0.473 43 R N 0.052 120.627 120.500 0.125 0.000 3.199 43 R HA 0.005 4.350 4.340 0.010 0.000 0.158 43 R C 1.845 178.198 176.300 0.088 0.000 1.302 43 R CA 0.316 56.480 56.100 0.106 0.000 1.139 43 R CB 0.049 30.392 30.300 0.072 0.000 1.304 43 R HN 0.003 nan 8.270 nan 0.000 0.483 44 E N 0.506 120.757 120.200 0.084 0.000 2.070 44 E HA -0.109 4.246 4.350 0.010 0.000 0.197 44 E C 1.660 178.326 176.600 0.110 0.000 1.004 44 E CA 2.237 58.703 56.400 0.109 0.000 0.805 44 E CB -0.787 28.998 29.700 0.143 0.000 0.744 44 E HN 0.558 nan 8.360 nan 0.000 0.451 45 G N 0.409 109.281 108.800 0.120 0.000 2.475 45 G HA2 -0.307 3.659 3.960 0.010 0.000 0.220 45 G HA3 -0.307 3.659 3.960 0.010 0.000 0.220 45 G C 1.296 176.268 174.900 0.121 0.000 1.125 45 G CA 0.932 46.122 45.100 0.150 0.000 0.755 45 G HN 0.365 nan 8.290 nan 0.000 0.565 46 E N 0.174 120.433 120.200 0.098 0.000 2.268 46 E HA -0.104 4.252 4.350 0.010 0.000 0.195 46 E C 2.328 178.864 176.600 -0.107 0.000 0.995 46 E CA 0.538 56.907 56.400 -0.052 0.000 0.836 46 E CB -0.060 29.653 29.700 0.022 0.000 0.763 46 E HN 0.603 nan 8.360 nan 0.000 0.491 47 Q N -0.061 119.734 119.800 -0.008 0.000 2.444 47 Q HA -0.004 4.342 4.340 0.010 0.000 0.206 47 Q C 0.244 176.246 176.000 0.003 0.000 0.948 47 Q CA -0.184 55.613 55.803 -0.010 0.000 0.946 47 Q CB -0.032 28.737 28.738 0.052 0.000 1.027 47 Q HN 0.109 nan 8.270 nan 0.000 0.513 48 F N 0.935 120.800 119.950 -0.141 0.000 2.578 48 F HA 0.065 4.597 4.527 0.009 0.000 0.376 48 F C 1.266 176.947 175.800 -0.198 0.000 1.085 48 F CA -0.214 57.705 58.000 -0.136 0.000 1.260 48 F CB 0.641 39.563 39.000 -0.131 0.000 1.095 48 F HN -0.011 nan 8.300 nan 0.000 0.573 49 A N 4.211 126.514 122.820 -0.862 0.000 1.958 49 A HA -0.295 4.031 4.320 0.010 0.000 0.221 49 A C 1.730 179.002 177.584 -0.521 0.000 1.178 49 A CA 2.210 53.872 52.037 -0.624 0.000 0.642 49 A CB -0.654 18.007 19.000 -0.566 0.000 0.816 49 A HN 0.774 nan 8.150 nan 0.000 0.453 50 N N -1.157 117.124 118.700 -0.699 0.000 2.275 50 N HA 0.388 5.134 4.740 0.010 0.000 0.236 50 N C -0.394 175.072 175.510 -0.073 0.000 1.154 50 N CA 0.566 53.532 53.050 -0.140 0.000 0.866 50 N CB 0.265 38.755 38.487 0.004 0.000 1.093 50 N HN 0.361 nan 8.380 nan 0.000 0.515 51 A N 0.401 122.958 122.820 -0.438 0.000 2.252 51 A HA 0.553 4.879 4.320 0.010 0.000 0.309 51 A C -0.987 175.899 177.584 -1.164 0.000 1.285 51 A CA -0.236 51.375 52.037 -0.709 0.000 0.900 51 A CB -0.241 18.328 19.000 -0.718 0.000 1.157 51 A HN 0.262 nan 8.150 nan 0.000 0.536 52 F N 2.986 122.696 119.950 -0.401 0.000 2.566 52 F HA 0.312 4.845 4.527 0.010 0.000 0.347 52 F C -0.719 175.043 175.800 -0.062 0.000 1.515 52 F CA -0.725 57.162 58.000 -0.189 0.000 1.103 52 F CB 0.304 39.256 39.000 -0.081 0.000 1.385 52 F HN 0.446 nan 8.300 nan 0.000 0.560 53 F N 1.632 121.650 119.950 0.113 0.000 2.538 53 F HA 0.189 4.722 4.527 0.009 0.000 0.371 53 F C 0.984 176.838 175.800 0.089 0.000 1.087 53 F CA -1.160 56.892 58.000 0.088 0.000 1.250 53 F CB 0.065 39.094 39.000 0.049 0.000 1.110 53 F HN 0.274 nan 8.300 nan 0.000 0.570 54 D N 0.086 120.649 120.400 0.272 0.000 2.432 54 D HA 0.190 4.836 4.640 0.010 0.000 0.258 54 D C 1.005 177.384 176.300 0.132 0.000 1.146 54 D CA -0.595 53.506 54.000 0.169 0.000 1.015 54 D CB 0.021 40.895 40.800 0.123 0.000 1.107 54 D HN 0.424 nan 8.370 nan 0.000 0.529 55 T N -0.739 113.870 114.554 0.091 0.000 2.699 55 T HA -0.257 4.099 4.350 0.010 0.000 0.268 55 T C 1.470 176.195 174.700 0.043 0.000 1.036 55 T CA 1.976 64.114 62.100 0.063 0.000 1.147 55 T CB -0.380 68.518 68.868 0.049 0.000 0.862 55 T HN 0.723 nan 8.240 nan 0.000 0.446 56 E N 0.861 121.087 120.200 0.043 0.000 2.077 56 E HA -0.231 4.125 4.350 0.010 0.000 0.193 56 E C 2.209 178.815 176.600 0.011 0.000 0.989 56 E CA 1.297 57.713 56.400 0.027 0.000 0.800 56 E CB -0.080 29.639 29.700 0.032 0.000 0.746 56 E HN 0.213 nan 8.360 nan 0.000 0.452 57 K N 1.116 121.531 120.400 0.025 0.000 2.057 57 K HA -0.091 4.235 4.320 0.010 0.000 0.206 57 K C 1.950 178.470 176.600 -0.134 0.000 1.050 57 K CA 1.585 57.859 56.287 -0.021 0.000 0.935 57 K CB -0.005 32.534 32.500 0.066 0.000 0.715 57 K HN 0.042 nan 8.250 nan 0.000 0.439 58 K N 0.051 120.391 120.400 -0.099 0.000 2.063 58 K HA -0.110 4.216 4.320 0.010 0.000 0.208 58 K C 2.108 178.653 176.600 -0.092 0.000 1.048 58 K CA 1.795 58.002 56.287 -0.133 0.000 0.928 58 K CB -0.254 32.237 32.500 -0.015 0.000 0.713 58 K HN 0.167 nan 8.250 nan 0.000 0.442 59 I N 1.208 121.752 120.570 -0.045 0.000 2.252 59 I HA -0.289 3.887 4.170 0.010 0.000 0.245 59 I C 2.492 178.583 176.117 -0.042 0.000 1.102 59 I CA 1.259 62.541 61.300 -0.030 0.000 1.385 59 I CB -0.196 37.799 38.000 -0.009 0.000 1.064 59 I HN 0.232 nan 8.210 nan 0.000 0.414 60 Q N 0.479 120.247 119.800 -0.053 0.000 2.084 60 Q HA -0.200 4.146 4.340 0.010 0.000 0.202 60 Q C 2.365 178.317 176.000 -0.080 0.000 0.978 60 Q CA 1.594 57.363 55.803 -0.057 0.000 0.844 60 Q CB -0.090 28.614 28.738 -0.057 0.000 0.898 60 Q HN 0.544 nan 8.270 nan 0.000 0.426 61 I N 0.332 120.822 120.570 -0.133 0.000 2.202 61 I HA -0.246 3.930 4.170 0.010 0.000 0.242 61 I C 2.428 178.486 176.117 -0.099 0.000 1.091 61 I CA 0.878 62.081 61.300 -0.161 0.000 1.368 61 I CB -0.375 37.445 38.000 -0.300 0.000 1.058 61 I HN 0.137 nan 8.210 nan 0.000 0.410 62 A N 0.880 123.655 122.820 -0.076 0.000 1.883 62 A HA -0.248 4.078 4.320 0.010 0.000 0.217 62 A C 2.321 179.899 177.584 -0.010 0.000 1.186 62 A CA 1.793 53.811 52.037 -0.030 0.000 0.624 62 A CB -0.521 18.469 19.000 -0.017 0.000 0.822 62 A HN 0.303 nan 8.150 nan 0.000 0.444 63 K N -0.482 119.909 120.400 -0.016 0.000 2.063 63 K HA -0.109 4.217 4.320 0.010 0.000 0.208 63 K C 2.290 178.895 176.600 0.007 0.000 1.048 63 K CA 1.250 57.534 56.287 -0.004 0.000 0.928 63 K CB -0.331 32.162 32.500 -0.011 0.000 0.713 63 K HN 0.458 nan 8.250 nan 0.000 0.442 64 A N 1.162 123.979 122.820 -0.005 0.000 1.930 64 A HA -0.092 4.234 4.320 0.010 0.000 0.217 64 A C 2.089 179.707 177.584 0.056 0.000 1.175 64 A CA 1.075 53.120 52.037 0.012 0.000 0.627 64 A CB -0.491 18.494 19.000 -0.025 0.000 0.815 64 A HN 0.153 nan 8.150 nan 0.000 0.443 65 L N -0.699 120.543 121.223 0.032 0.000 2.056 65 L HA -0.185 4.161 4.340 0.010 0.000 0.207 65 L C 2.392 179.352 176.870 0.150 0.000 1.078 65 L CA 1.697 56.586 54.840 0.082 0.000 0.749 65 L CB -0.448 41.633 42.059 0.035 0.000 0.901 65 L HN 0.405 nan 8.230 nan 0.000 0.433 66 D N -0.043 120.409 120.400 0.087 0.000 2.097 66 D HA -0.185 4.461 4.640 0.010 0.000 0.195 66 D C 1.931 178.271 176.300 0.068 0.000 0.989 66 D CA 1.165 55.204 54.000 0.065 0.000 0.827 66 D CB 0.035 40.851 40.800 0.028 0.000 0.966 66 D HN 0.148 nan 8.370 nan 0.000 0.456 67 N N -0.319 118.425 118.700 0.074 0.000 2.120 67 N HA -0.179 4.567 4.740 0.010 0.000 0.188 67 N C 1.735 177.307 175.510 0.103 0.000 1.024 67 N CA 0.567 53.655 53.050 0.064 0.000 0.852 67 N CB -0.637 37.882 38.487 0.054 0.000 1.003 67 N HN 0.272 nan 8.380 nan 0.000 0.424 68 F N 0.679 120.642 119.950 0.022 0.000 2.161 68 F HA -0.041 4.492 4.527 0.010 0.000 0.300 68 F C 1.551 177.418 175.800 0.112 0.000 1.089 68 F CA 1.681 59.718 58.000 0.062 0.000 1.282 68 F CB -0.105 38.935 39.000 0.066 0.000 1.010 68 F HN 0.221 nan 8.300 nan 0.000 0.485 69 G N -0.098 108.786 108.800 0.140 0.000 2.164 69 G HA2 -0.134 3.832 3.960 0.010 0.000 0.154 69 G HA3 -0.134 3.832 3.960 0.010 0.000 0.154 69 G C -0.021 174.935 174.900 0.094 0.000 1.014 69 G CA -0.133 44.954 45.100 -0.022 0.000 0.683 69 G HN 0.812 nan 8.290 nan 0.000 0.500 70 V N -1.421 118.685 119.914 0.321 0.000 2.763 70 V HA 0.387 4.513 4.120 0.010 0.000 0.306 70 V C 1.139 177.300 176.094 0.113 0.000 1.059 70 V CA 0.772 63.263 62.300 0.318 0.000 1.138 70 V CB 1.114 33.121 31.823 0.307 0.000 0.940 70 V HN 0.135 nan 8.190 nan 0.000 0.489 71 D N 2.109 122.552 120.400 0.073 0.000 2.234 71 D HA 0.068 4.714 4.640 0.010 0.000 0.205 71 D C -0.149 175.917 176.300 -0.388 0.000 0.962 71 D CA 1.728 55.618 54.000 -0.183 0.000 0.855 71 D CB 0.149 40.810 40.800 -0.231 0.000 0.951 71 D HN 0.777 nan 8.370 nan 0.000 0.500 72 Y N -0.358 120.011 120.300 0.115 0.000 2.534 72 Y HA 0.404 4.960 4.550 0.010 0.000 0.345 72 Y C -0.008 175.953 175.900 0.103 0.000 1.031 72 Y CA -1.323 56.844 58.100 0.111 0.000 1.022 72 Y CB 1.898 40.443 38.460 0.141 0.000 1.292 72 Y HN -0.254 nan 8.280 nan 0.000 0.459 73 I N -0.734 119.981 120.570 0.242 0.000 2.509 73 I HA 0.736 4.912 4.170 0.010 0.000 0.293 73 I C -1.113 175.098 176.117 0.158 0.000 1.020 73 I CA -0.798 60.603 61.300 0.168 0.000 1.088 73 I CB 2.371 40.432 38.000 0.103 0.000 1.267 73 I HN 0.691 nan 8.210 nan 0.000 0.430 74 E N 6.099 126.378 120.200 0.130 0.000 2.195 74 E HA 0.667 5.023 4.350 0.010 0.000 0.271 74 E C -1.625 175.043 176.600 0.113 0.000 0.923 74 E CA -0.809 55.662 56.400 0.118 0.000 0.790 74 E CB 1.978 31.734 29.700 0.094 0.000 1.155 74 E HN 0.694 nan 8.360 nan 0.000 0.402 75 L N 2.446 123.745 121.223 0.126 0.000 2.342 75 L HA 0.414 4.760 4.340 0.010 0.000 0.271 75 L C 0.106 177.083 176.870 0.179 0.000 1.008 75 L CA -1.192 53.723 54.840 0.125 0.000 0.818 75 L CB 1.915 44.029 42.059 0.092 0.000 1.296 75 L HN 0.557 nan 8.230 nan 0.000 0.427 76 T N 1.119 115.776 114.554 0.172 0.000 2.891 76 T HA -0.087 4.269 4.350 0.010 0.000 0.296 76 T C 0.628 175.367 174.700 0.066 0.000 1.025 76 T CA 0.309 62.533 62.100 0.206 0.000 1.149 76 T CB 0.328 69.279 68.868 0.138 0.000 1.007 76 T HN 0.641 nan 8.240 nan 0.000 0.528 77 S N 5.028 120.642 115.700 -0.143 0.000 2.715 77 S HA -0.026 4.450 4.470 0.010 0.000 0.318 77 S C -0.796 173.728 174.600 -0.127 0.000 1.242 77 S CA -1.145 56.842 58.200 -0.354 0.000 1.044 77 S CB 0.388 63.250 63.200 -0.563 0.000 0.760 77 S HN 0.508 nan 8.310 nan 0.000 0.501 78 P HA -0.038 nan 4.420 nan 0.000 0.230 78 P C 1.201 178.476 177.300 -0.042 0.000 1.158 78 P CA 0.604 63.681 63.100 -0.038 0.000 0.769 78 P CB -0.080 31.607 31.700 -0.022 0.000 0.807 79 V N 0.237 120.107 119.914 -0.074 0.000 2.871 79 V HA -0.092 4.034 4.120 0.010 0.000 0.256 79 V C 2.778 178.842 176.094 -0.050 0.000 1.082 79 V CA 1.417 63.678 62.300 -0.064 0.000 1.105 79 V CB -1.610 30.158 31.823 -0.090 0.000 0.713 79 V HN 0.087 nan 8.190 nan 0.000 0.473 80 A N 0.740 123.532 122.820 -0.048 0.000 1.917 80 A HA -0.071 4.255 4.320 0.010 0.000 0.219 80 A C 1.343 178.925 177.584 -0.005 0.000 1.182 80 A CA 2.014 54.039 52.037 -0.020 0.000 0.633 80 A CB -0.231 18.770 19.000 0.002 0.000 0.819 80 A HN 0.850 nan 8.150 nan 0.000 0.448 81 S N -3.765 111.935 115.700 0.001 0.000 2.627 81 S HA 0.389 4.865 4.470 0.010 0.000 0.268 81 S C 0.115 174.723 174.600 0.012 0.000 1.130 81 S CA 0.241 58.447 58.200 0.010 0.000 0.819 81 S CB 0.827 64.040 63.200 0.022 0.000 1.100 81 S HN 0.095 nan 8.310 nan 0.000 0.465 82 E N 1.025 121.234 120.200 0.015 0.000 2.085 82 E HA -0.200 4.156 4.350 0.010 0.000 0.194 82 E C 1.951 178.565 176.600 0.023 0.000 0.994 82 E CA 2.412 58.822 56.400 0.016 0.000 0.801 82 E CB -0.344 29.366 29.700 0.016 0.000 0.743 82 E HN 0.690 nan 8.360 nan 0.000 0.453 83 Q N -0.345 119.473 119.800 0.030 0.000 2.084 83 Q HA -0.137 4.209 4.340 0.010 0.000 0.202 83 Q C 2.114 178.140 176.000 0.043 0.000 0.978 83 Q CA 1.986 57.813 55.803 0.040 0.000 0.844 83 Q CB -0.175 28.593 28.738 0.050 0.000 0.898 83 Q HN 0.236 nan 8.270 nan 0.000 0.426 84 S N 0.725 116.449 115.700 0.040 0.000 2.359 84 S HA -0.214 4.262 4.470 0.010 0.000 0.224 84 S C 1.813 176.429 174.600 0.028 0.000 1.035 84 S CA 1.457 59.680 58.200 0.038 0.000 1.018 84 S CB -0.415 62.802 63.200 0.028 0.000 0.876 84 S HN 0.411 nan 8.310 nan 0.000 0.448 85 R N 1.106 121.617 120.500 0.018 0.000 2.083 85 R HA -0.131 4.215 4.340 0.010 0.000 0.237 85 R C 2.415 178.728 176.300 0.022 0.000 1.137 85 R CA 1.623 57.732 56.100 0.015 0.000 0.951 85 R CB -0.290 30.016 30.300 0.010 0.000 0.851 85 R HN 0.492 nan 8.270 nan 0.000 0.434 86 Q N -0.168 119.647 119.800 0.025 0.000 2.124 86 Q HA -0.163 4.183 4.340 0.010 0.000 0.202 86 Q C 1.527 177.545 176.000 0.030 0.000 0.977 86 Q CA 1.580 57.399 55.803 0.027 0.000 0.850 86 Q CB 0.019 28.774 28.738 0.028 0.000 0.901 86 Q HN 0.410 nan 8.270 nan 0.000 0.429 87 D N -0.170 120.252 120.400 0.037 0.000 2.162 87 D HA -0.107 4.539 4.640 0.010 0.000 0.203 87 D C 1.875 178.197 176.300 0.038 0.000 0.967 87 D CA 0.488 54.512 54.000 0.041 0.000 0.840 87 D CB -0.483 40.350 40.800 0.055 0.000 0.972 87 D HN 0.205 nan 8.370 nan 0.000 0.482 88 C N 1.201 120.523 119.300 0.037 0.000 2.413 88 C HA -0.157 4.309 4.460 0.010 0.000 0.277 88 C C 2.495 177.504 174.990 0.031 0.000 1.228 88 C CA 1.051 60.091 59.018 0.035 0.000 1.731 88 C CB -0.843 26.915 27.740 0.029 0.000 2.042 88 C HN 0.343 nan 8.230 nan 0.000 0.468 89 E N 0.255 120.471 120.200 0.027 0.000 2.058 89 E HA -0.195 4.161 4.350 0.010 0.000 0.194 89 E C 2.383 178.996 176.600 0.023 0.000 0.997 89 E CA 1.496 57.911 56.400 0.025 0.000 0.801 89 E CB -0.320 29.394 29.700 0.022 0.000 0.746 89 E HN 0.748 nan 8.360 nan 0.000 0.450 90 A N 1.031 123.865 122.820 0.023 0.000 1.902 90 A HA -0.166 4.160 4.320 0.010 0.000 0.217 90 A C 2.163 179.759 177.584 0.019 0.000 1.181 90 A CA 1.093 53.142 52.037 0.021 0.000 0.623 90 A CB -0.534 18.480 19.000 0.022 0.000 0.818 90 A HN 0.150 nan 8.150 nan 0.000 0.443 91 I N -0.679 119.904 120.570 0.023 0.000 2.315 91 I HA -0.271 3.905 4.170 0.010 0.000 0.248 91 I C 2.179 178.309 176.117 0.022 0.000 1.117 91 I CA 0.831 62.144 61.300 0.022 0.000 1.404 91 I CB -0.359 37.657 38.000 0.026 0.000 1.071 91 I HN 0.349 nan 8.210 nan 0.000 0.419 92 C N 0.759 120.075 119.300 0.025 0.000 2.432 92 C HA -0.097 4.368 4.460 0.010 0.000 0.282 92 C C 2.347 177.347 174.990 0.018 0.000 1.388 92 C CA 0.658 59.691 59.018 0.024 0.000 1.777 92 C CB -1.140 26.616 27.740 0.027 0.000 1.882 92 C HN 0.397 nan 8.230 nan 0.000 0.520 93 K N 0.542 120.951 120.400 0.016 0.000 2.444 93 K HA 0.172 4.498 4.320 0.010 0.000 0.193 93 K C 1.371 177.976 176.600 0.009 0.000 1.024 93 K CA 0.278 56.573 56.287 0.012 0.000 1.077 93 K CB -0.012 32.495 32.500 0.012 0.000 0.833 93 K HN 0.531 nan 8.250 nan 0.000 0.517 94 L N 0.064 121.292 121.223 0.009 0.000 2.376 94 L HA -0.004 4.342 4.340 0.010 0.000 0.219 94 L C 1.173 178.045 176.870 0.003 0.000 1.133 94 L CA 0.687 55.531 54.840 0.006 0.000 0.816 94 L CB -0.426 41.637 42.059 0.006 0.000 0.933 94 L HN 0.411 nan 8.230 nan 0.000 0.449 95 G N 0.777 109.579 108.800 0.003 0.000 2.176 95 G HA2 -0.275 3.691 3.960 0.010 0.000 0.252 95 G HA3 -0.275 3.691 3.960 0.010 0.000 0.252 95 G C 0.259 175.157 174.900 -0.004 0.000 1.024 95 G CA -0.117 44.983 45.100 -0.001 0.000 0.755 95 G HN 0.231 nan 8.290 nan 0.000 0.507 96 L N -1.525 119.697 121.223 -0.002 0.000 2.482 96 L HA 0.449 4.795 4.340 0.010 0.000 0.273 96 L C 2.094 178.955 176.870 -0.015 0.000 1.228 96 L CA 0.567 55.404 54.840 -0.005 0.000 0.827 96 L CB -0.052 42.009 42.059 0.003 0.000 1.099 96 L HN 0.322 nan 8.230 nan 0.000 0.494 97 K N 1.429 121.815 120.400 -0.024 0.000 2.076 97 K HA -0.021 4.305 4.320 0.010 0.000 0.204 97 K C 0.942 177.505 176.600 -0.062 0.000 1.051 97 K CA 1.007 57.269 56.287 -0.042 0.000 0.949 97 K CB -1.033 31.438 32.500 -0.048 0.000 0.726 97 K HN 0.891 nan 8.250 nan 0.000 0.443 98 C N 1.333 120.599 119.300 -0.057 0.000 2.702 98 C HA 0.513 4.979 4.460 0.010 0.000 0.411 98 C C 0.402 175.346 174.990 -0.076 0.000 1.286 98 C CA -1.599 57.365 59.018 -0.091 0.000 1.979 98 C CB -0.603 27.120 27.740 -0.029 0.000 2.728 98 C HN 0.563 nan 8.230 nan 0.000 0.652 99 K N 1.740 122.056 120.400 -0.140 0.000 2.185 99 K HA 0.508 4.834 4.320 0.010 0.000 0.271 99 K C -0.075 176.590 176.600 0.108 0.000 1.013 99 K CA -0.227 56.053 56.287 -0.013 0.000 0.943 99 K CB 0.475 32.977 32.500 0.005 0.000 0.998 99 K HN 0.525 nan 8.250 nan 0.000 0.468 100 I N 4.603 125.238 120.570 0.109 0.000 2.321 100 I HA 0.275 4.451 4.170 0.010 0.000 0.291 100 I C -0.107 176.092 176.117 0.137 0.000 0.998 100 I CA -0.373 60.997 61.300 0.116 0.000 1.227 100 I CB 0.369 38.413 38.000 0.075 0.000 1.368 100 I HN 0.437 nan 8.210 nan 0.000 0.466 101 L N 4.908 126.221 121.223 0.150 0.000 2.330 101 L HA 0.724 5.070 4.340 0.010 0.000 0.271 101 L C 0.338 177.273 176.870 0.109 0.000 1.013 101 L CA -0.374 54.542 54.840 0.127 0.000 0.816 101 L CB 2.242 44.373 42.059 0.119 0.000 1.287 101 L HN 0.582 nan 8.230 nan 0.000 0.435 102 T N -1.295 113.317 114.554 0.096 0.000 2.696 102 T HA 0.581 4.937 4.350 0.010 0.000 0.291 102 T C -1.591 173.185 174.700 0.126 0.000 1.095 102 T CA -0.503 61.662 62.100 0.109 0.000 1.026 102 T CB 1.473 70.365 68.868 0.040 0.000 1.390 102 T HN 0.856 nan 8.240 nan 0.000 0.513 103 H N -0.493 118.576 119.070 -0.002 0.000 2.865 103 H HA 0.860 5.421 4.556 0.010 0.000 0.372 103 H C -0.549 174.768 175.328 -0.019 0.000 1.173 103 H CA -1.012 55.023 56.048 -0.021 0.000 1.147 103 H CB 1.201 30.933 29.762 -0.049 0.000 1.805 103 H HN 0.781 nan 8.280 nan 0.000 0.553 104 I N -2.142 118.390 120.570 -0.062 0.000 3.279 104 I HA 0.587 4.762 4.170 0.010 0.000 0.315 104 I C -0.694 175.407 176.117 -0.028 0.000 1.187 104 I CA -1.674 59.560 61.300 -0.109 0.000 0.953 104 I CB 2.415 40.382 38.000 -0.055 0.000 1.279 104 I HN 0.493 nan 8.210 nan 0.000 0.465 105 R N 0.234 120.689 120.500 -0.076 0.000 2.637 105 R HA 0.290 4.636 4.340 0.010 0.000 0.269 105 R C -0.369 175.996 176.300 0.109 0.000 1.089 105 R CA -0.528 55.539 56.100 -0.056 0.000 1.177 105 R CB 0.901 30.977 30.300 -0.374 0.000 1.091 105 R HN 0.714 nan 8.270 nan 0.000 0.540 106 C N 3.625 123.062 119.300 0.229 0.000 2.896 106 C HA 0.196 4.661 4.460 0.010 0.000 0.499 106 C C -0.616 174.543 174.990 0.283 0.000 1.022 106 C CA -0.036 59.114 59.018 0.220 0.000 1.127 106 C CB -2.473 25.359 27.740 0.155 0.000 1.452 106 C HN 0.593 nan 8.230 nan 0.000 0.580 110 D N 1.937 122.329 120.400 -0.014 0.000 2.104 110 D HA -0.056 4.590 4.640 0.010 0.000 0.194 110 D C 2.024 178.314 176.300 -0.015 0.000 0.994 110 D CA 1.996 55.979 54.000 -0.028 0.000 0.830 110 D CB -0.241 40.535 40.800 -0.040 0.000 0.959 110 D HN 0.294 nan 8.370 nan 0.000 0.452 111 A N 0.832 123.642 122.820 -0.017 0.000 1.902 111 A HA -0.214 4.112 4.320 0.010 0.000 0.217 111 A C 2.138 179.780 177.584 0.097 0.000 1.181 111 A CA 1.447 53.508 52.037 0.040 0.000 0.623 111 A CB -0.438 18.573 19.000 0.018 0.000 0.818 111 A HN 0.124 nan 8.150 nan 0.000 0.443 112 R N -0.624 119.837 120.500 -0.064 0.000 2.083 112 R HA -0.124 4.222 4.340 0.010 0.000 0.237 112 R C 2.090 178.446 176.300 0.092 0.000 1.137 112 R CA 1.631 57.753 56.100 0.036 0.000 0.951 112 R CB -0.825 29.426 30.300 -0.083 0.000 0.851 112 R HN 0.412 nan 8.270 nan 0.000 0.434 113 V N 1.252 121.188 119.914 0.035 0.000 2.233 113 V HA -0.287 3.839 4.120 0.010 0.000 0.247 113 V C 2.569 178.690 176.094 0.045 0.000 1.050 113 V CA 2.069 64.388 62.300 0.031 0.000 1.010 113 V CB -0.951 30.873 31.823 0.002 0.000 0.637 113 V HN 0.440 nan 8.190 nan 0.000 0.444 114 A N 0.648 123.494 122.820 0.043 0.000 1.892 114 A HA -0.212 4.114 4.320 0.010 0.000 0.218 114 A C 2.412 180.039 177.584 0.071 0.000 1.188 114 A CA 2.771 54.835 52.037 0.044 0.000 0.631 114 A CB -1.005 18.016 19.000 0.035 0.000 0.822 114 A HN 0.743 nan 8.150 nan 0.000 0.447 115 V N -2.551 117.435 119.914 0.120 0.000 2.490 115 V HA -0.175 3.951 4.120 0.010 0.000 0.250 115 V C 1.811 177.945 176.094 0.067 0.000 1.061 115 V CA 2.276 64.637 62.300 0.103 0.000 1.064 115 V CB -0.834 31.072 31.823 0.139 0.000 0.670 115 V HN 0.444 nan 8.190 nan 0.000 0.461 116 E N 1.376 121.621 120.200 0.074 0.000 2.427 116 E HA -0.057 4.299 4.350 0.010 0.000 0.196 116 E C 2.403 179.026 176.600 0.038 0.000 1.028 116 E CA 1.437 57.868 56.400 0.053 0.000 0.864 116 E CB -0.408 29.326 29.700 0.057 0.000 0.813 116 E HN 0.950 nan 8.360 nan 0.000 0.514 117 T N -2.952 111.625 114.554 0.038 0.000 2.995 117 T HA 0.096 4.452 4.350 0.010 0.000 0.269 117 T C 1.580 176.298 174.700 0.029 0.000 1.091 117 T CA 1.036 63.155 62.100 0.031 0.000 1.128 117 T CB 0.112 68.998 68.868 0.029 0.000 0.891 117 T HN 0.215 nan 8.240 nan 0.000 0.492 118 G N 0.888 109.705 108.800 0.029 0.000 2.179 118 G HA2 -0.192 3.773 3.960 0.010 0.000 0.220 118 G HA3 -0.192 3.773 3.960 0.010 0.000 0.220 118 G C 0.142 175.061 174.900 0.032 0.000 0.990 118 G CA -0.082 45.034 45.100 0.026 0.000 0.646 118 G HN 1.384 nan 8.290 nan 0.000 0.517 119 V N -1.524 118.413 119.914 0.038 0.000 2.843 119 V HA 0.430 4.556 4.120 0.010 0.000 0.305 119 V C 1.172 177.297 176.094 0.052 0.000 1.065 119 V CA 0.608 62.938 62.300 0.049 0.000 1.116 119 V CB 1.053 32.910 31.823 0.055 0.000 0.968 119 V HN 0.118 nan 8.190 nan 0.000 0.487 120 D N 2.580 123.020 120.400 0.068 0.000 2.289 120 D HA 0.199 4.845 4.640 0.010 0.000 0.207 120 D C 0.785 177.136 176.300 0.085 0.000 0.966 120 D CA 1.598 55.643 54.000 0.074 0.000 0.868 120 D CB 0.700 41.554 40.800 0.089 0.000 0.943 120 D HN 0.929 nan 8.370 nan 0.000 0.514 121 G N -0.107 108.746 108.800 0.089 0.000 2.759 121 G HA2 0.462 4.428 3.960 0.010 0.000 0.297 121 G HA3 0.462 4.428 3.960 0.010 0.000 0.297 121 G C -1.489 173.451 174.900 0.068 0.000 1.434 121 G CA -0.388 44.760 45.100 0.080 0.000 0.980 121 G HN -0.068 nan 8.290 nan 0.000 0.531 122 V N 1.442 121.392 119.914 0.061 0.000 2.531 122 V HA 0.424 4.550 4.120 0.010 0.000 0.301 122 V C -1.062 175.070 176.094 0.062 0.000 1.034 122 V CA -0.765 61.573 62.300 0.064 0.000 0.865 122 V CB 1.846 33.714 31.823 0.074 0.000 0.995 122 V HN 0.781 nan 8.190 nan 0.000 0.424 123 D N 3.633 124.071 120.400 0.063 0.000 2.313 123 D HA 0.364 5.010 4.640 0.010 0.000 0.239 123 D C -0.393 175.938 176.300 0.050 0.000 1.142 123 D CA -0.072 53.958 54.000 0.049 0.000 0.847 123 D CB 1.728 42.547 40.800 0.031 0.000 1.082 123 D HN 0.276 nan 8.370 nan 0.000 0.480 124 V N 4.856 124.799 119.914 0.049 0.000 2.389 124 V HA 0.234 4.360 4.120 0.010 0.000 0.264 124 V C 0.238 176.235 176.094 -0.162 0.000 1.049 124 V CA -0.656 61.662 62.300 0.029 0.000 0.932 124 V CB 1.051 32.977 31.823 0.171 0.000 1.011 124 V HN 0.333 nan 8.190 nan 0.000 0.475 125 V N 6.833 126.664 119.914 -0.139 0.000 2.435 125 V HA 0.622 4.748 4.120 0.010 0.000 0.290 125 V C -0.141 175.823 176.094 -0.217 0.000 1.030 125 V CA -0.546 61.618 62.300 -0.227 0.000 0.881 125 V CB 1.431 33.187 31.823 -0.112 0.000 0.983 125 V HN 0.829 nan 8.190 nan 0.000 0.445 126 I N 1.521 121.896 120.570 -0.325 0.000 2.957 126 I HA 1.035 5.211 4.170 0.010 0.000 0.310 126 I C 0.225 176.255 176.117 -0.145 0.000 1.063 126 I CA -0.848 60.342 61.300 -0.184 0.000 1.033 126 I CB 2.184 40.100 38.000 -0.139 0.000 1.230 126 I HN 0.608 nan 8.210 nan 0.000 0.447 127 G N 1.284 110.037 108.800 -0.077 0.000 2.626 127 G HA2 0.624 4.590 3.960 0.010 0.000 0.304 127 G HA3 0.624 4.590 3.960 0.010 0.000 0.304 127 G C -0.592 174.282 174.900 -0.043 0.000 1.385 127 G CA -0.217 44.847 45.100 -0.061 0.000 0.957 127 G HN 0.981 nan 8.290 nan 0.000 0.504 143 Y N 2.117 122.407 120.300 -0.016 0.000 2.490 143 Y HA 0.459 5.015 4.550 0.010 0.000 0.285 143 Y C 2.179 178.072 175.900 -0.011 0.000 1.117 143 Y CA 0.985 59.075 58.100 -0.017 0.000 1.262 143 Y CB -0.710 37.738 38.460 -0.020 0.000 1.043 143 Y HN 0.494 nan 8.280 nan 0.000 0.553 144 I N -0.150 120.420 120.570 -0.001 0.000 2.142 144 I HA -0.297 3.879 4.170 0.010 0.000 0.240 144 I C 2.328 178.454 176.117 0.015 0.000 1.078 144 I CA 1.896 63.212 61.300 0.025 0.000 1.343 144 I CB -0.556 37.471 38.000 0.044 0.000 1.046 144 I HN 0.401 nan 8.210 nan 0.000 0.405 145 I N 0.953 121.511 120.570 -0.021 0.000 2.226 145 I HA -0.290 3.886 4.170 0.010 0.000 0.245 145 I C 2.106 178.198 176.117 -0.040 0.000 1.100 145 I CA 1.424 62.691 61.300 -0.056 0.000 1.374 145 I CB -0.457 37.503 38.000 -0.067 0.000 1.057 145 I HN 0.218 nan 8.210 nan 0.000 0.413 146 D N 0.819 121.203 120.400 -0.026 0.000 2.084 146 D HA -0.164 4.482 4.640 0.010 0.000 0.194 146 D C 2.515 178.807 176.300 -0.014 0.000 0.990 146 D CA 1.832 55.819 54.000 -0.021 0.000 0.826 146 D CB -0.510 40.278 40.800 -0.021 0.000 0.971 146 D HN 0.405 nan 8.370 nan 0.000 0.453 147 S N 0.727 116.419 115.700 -0.013 0.000 2.356 147 S HA -0.064 4.412 4.470 0.010 0.000 0.223 147 S C 2.111 176.724 174.600 0.023 0.000 1.032 147 S CA 2.261 60.454 58.200 -0.011 0.000 1.005 147 S CB -0.610 62.574 63.200 -0.027 0.000 0.867 147 S HN 0.232 nan 8.310 nan 0.000 0.449 148 A N 0.650 123.500 122.820 0.050 0.000 1.908 148 A HA -0.039 4.287 4.320 0.010 0.000 0.218 148 A C 2.465 180.071 177.584 0.037 0.000 1.181 148 A CA 2.492 54.583 52.037 0.090 0.000 0.627 148 A CB -1.386 17.669 19.000 0.091 0.000 0.818 148 A HN 0.484 nan 8.150 nan 0.000 0.445 149 T N -0.582 113.969 114.554 -0.004 0.000 2.684 149 T HA -0.181 4.175 4.350 0.010 0.000 0.267 149 T C 1.863 176.581 174.700 0.030 0.000 1.036 149 T CA 1.565 63.662 62.100 -0.004 0.000 1.148 149 T CB -0.269 68.588 68.868 -0.018 0.000 0.863 149 T HN 0.694 nan 8.240 nan 0.000 0.436 150 E N 0.332 120.550 120.200 0.030 0.000 2.038 150 E HA -0.150 4.206 4.350 0.010 0.000 0.195 150 E C 2.277 178.931 176.600 0.091 0.000 1.000 150 E CA 1.304 57.732 56.400 0.047 0.000 0.803 150 E CB -0.119 29.589 29.700 0.013 0.000 0.750 150 E HN 0.252 nan 8.360 nan 0.000 0.448 151 V N 1.199 121.161 119.914 0.079 0.000 2.295 151 V HA -0.279 3.847 4.120 0.010 0.000 0.246 151 V C 2.382 178.583 176.094 0.178 0.000 1.049 151 V CA 1.764 64.135 62.300 0.119 0.000 1.024 151 V CB -0.434 31.449 31.823 0.100 0.000 0.648 151 V HN 0.328 nan 8.190 nan 0.000 0.447 152 I N 0.508 121.158 120.570 0.134 0.000 2.127 152 I HA -0.240 3.936 4.170 0.010 0.000 0.241 152 I C 2.375 178.555 176.117 0.105 0.000 1.075 152 I CA 1.643 63.012 61.300 0.116 0.000 1.334 152 I CB -0.543 37.499 38.000 0.070 0.000 1.040 152 I HN 0.344 nan 8.210 nan 0.000 0.405 153 N N 0.591 119.349 118.700 0.096 0.000 2.223 153 N HA -0.199 4.546 4.740 0.010 0.000 0.185 153 N C 1.725 177.296 175.510 0.103 0.000 1.016 153 N CA 1.197 54.293 53.050 0.077 0.000 0.863 153 N CB -0.531 37.993 38.487 0.063 0.000 0.983 153 N HN 0.294 nan 8.380 nan 0.000 0.429 154 F N 1.667 121.627 119.950 0.017 0.000 2.102 154 F HA -0.172 4.361 4.527 0.010 0.000 0.298 154 F C 2.105 177.918 175.800 0.021 0.000 1.105 154 F CA 1.075 59.085 58.000 0.018 0.000 1.239 154 F CB -0.344 38.668 39.000 0.020 0.000 0.991 154 F HN -0.212 nan 8.300 nan 0.000 0.474 155 V N 0.643 120.633 119.914 0.127 0.000 2.295 155 V HA -0.319 3.807 4.120 0.010 0.000 0.246 155 V C 2.334 178.388 176.094 -0.067 0.000 1.049 155 V CA 2.353 64.666 62.300 0.021 0.000 1.024 155 V CB -0.793 31.105 31.823 0.125 0.000 0.648 155 V HN 0.263 nan 8.190 nan 0.000 0.447 156 K N 1.072 121.459 120.400 -0.021 0.000 2.074 156 K HA -0.188 4.138 4.320 0.010 0.000 0.209 156 K C 2.279 178.834 176.600 -0.075 0.000 1.048 156 K CA 1.810 58.078 56.287 -0.030 0.000 0.926 156 K CB -0.459 32.038 32.500 -0.004 0.000 0.713 156 K HN 0.612 nan 8.250 nan 0.000 0.444 157 S N 0.276 115.905 115.700 -0.119 0.000 2.537 157 S HA -0.103 4.373 4.470 0.010 0.000 0.240 157 S C 1.823 176.305 174.600 -0.196 0.000 0.981 157 S CA 1.337 59.450 58.200 -0.146 0.000 0.948 157 S CB -0.207 62.902 63.200 -0.152 0.000 0.759 157 S HN 0.320 nan 8.310 nan 0.000 0.531 158 K N 0.501 120.759 120.400 -0.237 0.000 2.358 158 K HA 0.578 4.904 4.320 0.010 0.000 0.197 158 K C 1.376 177.913 176.600 -0.106 0.000 1.025 158 K CA 0.481 56.643 56.287 -0.208 0.000 1.104 158 K CB -1.143 31.186 32.500 -0.286 0.000 0.855 158 K HN 1.311 nan 8.250 nan 0.000 0.531 159 G N 0.305 109.058 108.800 -0.078 0.000 2.143 159 G HA2 -0.178 3.788 3.960 0.010 0.000 0.249 159 G HA3 -0.178 3.788 3.960 0.010 0.000 0.249 159 G C 0.147 175.035 174.900 -0.019 0.000 0.981 159 G CA 0.279 45.355 45.100 -0.039 0.000 0.665 159 G HN 0.508 nan 8.290 nan 0.000 0.528 160 I N 0.872 121.429 120.570 -0.023 0.000 2.392 160 I HA 0.305 4.481 4.170 0.010 0.000 0.295 160 I C 0.833 176.962 176.117 0.021 0.000 0.985 160 I CA -0.845 60.458 61.300 0.005 0.000 1.221 160 I CB 1.556 39.559 38.000 0.005 0.000 1.366 160 I HN 0.318 nan 8.210 nan 0.000 0.467 161 E N 5.656 125.880 120.200 0.039 0.000 2.415 161 E HA 0.133 4.489 4.350 0.010 0.000 0.263 161 E C -1.429 175.198 176.600 0.044 0.000 0.995 161 E CA -0.131 56.296 56.400 0.045 0.000 0.915 161 E CB 1.275 31.015 29.700 0.066 0.000 0.951 161 E HN 0.388 nan 8.360 nan 0.000 0.449 162 V N 5.093 125.032 119.914 0.042 0.000 2.604 162 V HA 0.567 4.693 4.120 0.010 0.000 0.305 162 V C -0.889 175.240 176.094 0.057 0.000 1.043 162 V CA -0.561 61.775 62.300 0.059 0.000 0.888 162 V CB 1.619 33.487 31.823 0.076 0.000 0.995 162 V HN 0.811 nan 8.190 nan 0.000 0.429 163 R N 4.841 125.384 120.500 0.072 0.000 2.837 163 R HA 0.613 4.959 4.340 0.010 0.000 0.271 163 R C -1.811 174.594 176.300 0.175 0.000 0.993 163 R CA -0.548 55.599 56.100 0.078 0.000 0.931 163 R CB 2.617 32.913 30.300 -0.006 0.000 1.206 163 R HN 0.636 nan 8.270 nan 0.000 0.474 164 F N 0.651 120.621 119.950 0.034 0.000 2.539 164 F HA 0.548 5.081 4.527 0.010 0.000 0.318 164 F C -1.208 174.663 175.800 0.118 0.000 1.135 164 F CA -0.147 57.895 58.000 0.069 0.000 0.915 164 F CB 1.981 41.032 39.000 0.085 0.000 1.176 164 F HN 0.432 nan 8.300 nan 0.000 0.440 165 S N 2.524 117.960 115.700 -0.440 0.000 2.570 165 S HA 0.672 5.148 4.470 0.010 0.000 0.286 165 S C -1.043 173.318 174.600 -0.398 0.000 1.099 165 S CA -0.897 57.167 58.200 -0.226 0.000 0.913 165 S CB 1.828 64.936 63.200 -0.154 0.000 1.085 165 S HN 0.717 nan 8.310 nan 0.000 0.480 166 S N 0.538 116.150 115.700 -0.147 0.000 2.509 166 S HA 0.618 5.094 4.470 0.010 0.000 0.297 166 S C -0.699 173.843 174.600 -0.098 0.000 1.118 166 S CA -0.802 57.300 58.200 -0.164 0.000 1.074 166 S CB 1.496 64.623 63.200 -0.123 0.000 1.038 166 S HN 0.757 nan 8.310 nan 0.000 0.498 167 E N 0.581 120.722 120.200 -0.099 0.000 2.231 167 E HA 0.246 4.602 4.350 0.010 0.000 0.277 167 E C -0.818 175.772 176.600 -0.017 0.000 0.999 167 E CA -0.293 56.071 56.400 -0.060 0.000 0.827 167 E CB 0.613 30.270 29.700 -0.072 0.000 1.101 167 E HN 0.760 nan 8.360 nan 0.000 0.393 168 D N 2.317 122.737 120.400 0.032 0.000 2.689 168 D HA -0.168 4.478 4.640 0.010 0.000 0.237 168 D C 0.121 176.463 176.300 0.070 0.000 1.148 168 D CA 1.141 55.187 54.000 0.075 0.000 0.656 168 D CB -1.107 39.718 40.800 0.041 0.000 1.050 168 D HN 0.399 nan 8.370 nan 0.000 0.426 169 S N -0.924 114.809 115.700 0.054 0.000 2.400 169 S HA -0.147 4.329 4.470 0.010 0.000 0.232 169 S C 1.528 176.012 174.600 -0.192 0.000 1.025 169 S CA 0.941 59.080 58.200 -0.101 0.000 0.993 169 S CB -0.189 62.885 63.200 -0.209 0.000 0.808 169 S HN 0.513 nan 8.310 nan 0.000 0.478 170 F N 0.927 120.928 119.950 0.084 0.000 2.797 170 F HA 0.243 4.776 4.527 0.010 0.000 0.302 170 F C 1.874 177.710 175.800 0.059 0.000 1.130 170 F CA 0.164 58.214 58.000 0.084 0.000 1.387 170 F CB 0.084 39.148 39.000 0.107 0.000 1.107 170 F HN -0.046 nan 8.300 nan 0.000 0.577 171 R N -0.768 119.828 120.500 0.160 0.000 2.613 171 R HA 0.275 4.621 4.340 0.010 0.000 0.361 171 R C -0.015 176.313 176.300 0.047 0.000 1.072 171 R CA -0.007 56.153 56.100 0.099 0.000 1.089 171 R CB 0.518 30.869 30.300 0.086 0.000 1.343 171 R HN 0.012 nan 8.270 nan 0.000 0.571 172 S N 0.477 116.189 115.700 0.020 0.000 2.690 172 S HA 0.111 4.587 4.470 0.010 0.000 0.291 172 S C -0.411 174.184 174.600 -0.008 0.000 1.138 172 S CA -0.774 57.422 58.200 -0.008 0.000 1.013 172 S CB 1.904 65.082 63.200 -0.037 0.000 1.053 172 S HN 0.149 nan 8.310 nan 0.000 0.539 173 D N 1.207 121.600 120.400 -0.011 0.000 2.382 173 D HA 0.037 4.683 4.640 0.010 0.000 0.259 173 D C 1.042 177.333 176.300 -0.015 0.000 1.224 173 D CA 0.041 54.036 54.000 -0.007 0.000 0.894 173 D CB 0.520 41.315 40.800 -0.008 0.000 1.127 173 D HN 0.415 nan 8.370 nan 0.000 0.487 174 L N 3.863 125.083 121.223 -0.005 0.000 1.989 174 L HA -0.234 4.112 4.340 0.010 0.000 0.211 174 L C 2.507 179.378 176.870 0.001 0.000 1.071 174 L CA 0.946 55.783 54.840 -0.004 0.000 0.749 174 L CB -0.232 41.834 42.059 0.011 0.000 0.890 174 L HN 0.399 nan 8.230 nan 0.000 0.431 175 V N -0.225 119.691 119.914 0.003 0.000 2.343 175 V HA -0.311 3.815 4.120 0.010 0.000 0.247 175 V C 2.099 178.188 176.094 -0.008 0.000 1.051 175 V CA 1.980 64.282 62.300 0.003 0.000 1.036 175 V CB -0.551 31.275 31.823 0.004 0.000 0.654 175 V HN 0.464 nan 8.190 nan 0.000 0.451 176 D N -0.306 120.082 120.400 -0.019 0.000 2.117 176 D HA -0.138 4.508 4.640 0.010 0.000 0.197 176 D C 1.951 178.213 176.300 -0.063 0.000 0.987 176 D CA 1.004 54.983 54.000 -0.034 0.000 0.829 176 D CB -0.324 40.456 40.800 -0.033 0.000 0.961 176 D HN 0.295 nan 8.370 nan 0.000 0.460 177 L N 0.586 121.765 121.223 -0.074 0.000 1.994 177 L HA -0.113 4.233 4.340 0.010 0.000 0.208 177 L C 2.277 179.077 176.870 -0.117 0.000 1.071 177 L CA 1.384 56.135 54.840 -0.150 0.000 0.745 177 L CB -0.560 41.442 42.059 -0.096 0.000 0.892 177 L HN 0.025 nan 8.230 nan 0.000 0.431 178 L N -1.554 119.688 121.223 0.032 0.000 2.046 178 L HA -0.201 4.145 4.340 0.010 0.000 0.208 178 L C 2.446 179.359 176.870 0.071 0.000 1.077 178 L CA 1.291 56.205 54.840 0.124 0.000 0.747 178 L CB -0.623 41.487 42.059 0.085 0.000 0.896 178 L HN 0.227 nan 8.230 nan 0.000 0.432 179 S N 0.095 115.801 115.700 0.010 0.000 2.368 179 S HA -0.189 4.287 4.470 0.010 0.000 0.225 179 S C 1.851 176.429 174.600 -0.037 0.000 1.030 179 S CA 1.223 59.418 58.200 -0.009 0.000 0.999 179 S CB -0.366 62.822 63.200 -0.019 0.000 0.844 179 S HN 0.221 nan 8.310 nan 0.000 0.459 180 L N 0.714 121.887 121.223 -0.084 0.000 2.017 180 L HA -0.064 4.282 4.340 0.010 0.000 0.208 180 L C 1.972 178.755 176.870 -0.145 0.000 1.073 180 L CA 1.789 56.545 54.840 -0.140 0.000 0.745 180 L CB -0.907 41.058 42.059 -0.157 0.000 0.894 180 L HN 0.225 nan 8.230 nan 0.000 0.432 181 Y N 0.140 120.438 120.300 -0.003 0.000 2.181 181 Y HA -0.265 4.291 4.550 0.010 0.000 0.288 181 Y C 2.683 178.546 175.900 -0.061 0.000 1.146 181 Y CA 1.712 59.804 58.100 -0.014 0.000 1.164 181 Y CB -0.772 37.706 38.460 0.031 0.000 0.982 181 Y HN 0.238 nan 8.280 nan 0.000 0.515 182 K N 0.115 120.581 120.400 0.110 0.000 2.032 182 K HA -0.228 4.098 4.320 0.010 0.000 0.209 182 K C 2.303 178.894 176.600 -0.014 0.000 1.048 182 K CA 1.464 57.774 56.287 0.039 0.000 0.927 182 K CB -0.339 32.177 32.500 0.026 0.000 0.712 182 K HN 0.253 nan 8.250 nan 0.000 0.441 183 A N 0.349 123.139 122.820 -0.051 0.000 1.933 183 A HA -0.102 4.224 4.320 0.010 0.000 0.218 183 A C 2.207 179.714 177.584 -0.129 0.000 1.175 183 A CA 1.545 53.529 52.037 -0.087 0.000 0.628 183 A CB -0.465 18.471 19.000 -0.106 0.000 0.814 183 A HN 0.212 nan 8.150 nan 0.000 0.444 184 V N 0.183 119.979 119.914 -0.197 0.000 2.591 184 V HA -0.171 3.955 4.120 0.010 0.000 0.249 184 V C 2.199 178.219 176.094 -0.123 0.000 1.053 184 V CA 2.213 64.346 62.300 -0.277 0.000 1.068 184 V CB -0.430 31.005 31.823 -0.646 0.000 0.689 184 V HN 0.717 nan 8.190 nan 0.000 0.462 185 D N 0.730 121.096 120.400 -0.056 0.000 2.144 185 D HA -0.161 4.485 4.640 0.010 0.000 0.199 185 D C 2.193 178.479 176.300 -0.024 0.000 0.984 185 D CA 1.843 55.831 54.000 -0.019 0.000 0.834 185 D CB 0.015 40.817 40.800 0.003 0.000 0.955 185 D HN 0.405 nan 8.370 nan 0.000 0.465 186 K N 0.310 120.690 120.400 -0.034 0.000 2.103 186 K HA 0.021 4.347 4.320 0.010 0.000 0.204 186 K C 2.242 178.824 176.600 -0.030 0.000 1.052 186 K CA 1.222 57.493 56.287 -0.028 0.000 0.945 186 K CB -1.113 31.370 32.500 -0.028 0.000 0.722 186 K HN 0.319 nan 8.250 nan 0.000 0.443 187 I N -0.195 120.347 120.570 -0.046 0.000 2.194 187 I HA -0.037 4.139 4.170 0.010 0.000 0.246 187 I C 1.248 177.351 176.117 -0.024 0.000 1.093 187 I CA 1.432 62.708 61.300 -0.040 0.000 1.355 187 I CB -0.343 37.620 38.000 -0.062 0.000 1.046 187 I HN 0.570 nan 8.210 nan 0.000 0.413 188 G N 1.078 109.864 108.800 -0.024 0.000 3.373 188 G HA2 0.124 4.090 3.960 0.010 0.000 0.685 188 G HA3 0.124 4.090 3.960 0.010 0.000 0.685 188 G C -0.695 174.205 174.900 0.001 0.000 1.166 188 G CA -0.412 44.683 45.100 -0.008 0.000 1.063 188 G HN 0.445 nan 8.290 nan 0.000 0.481 189 V N -0.261 119.658 119.914 0.008 0.000 3.102 189 V HA 0.742 4.868 4.120 0.010 0.000 0.312 189 V C 1.065 177.171 176.094 0.021 0.000 1.135 189 V CA -0.569 61.748 62.300 0.027 0.000 1.022 189 V CB 1.922 33.779 31.823 0.056 0.000 1.056 189 V HN 0.443 nan 8.190 nan 0.000 0.436 190 N N 0.352 119.064 118.700 0.020 0.000 2.171 190 N HA 0.124 4.870 4.740 0.010 0.000 0.184 190 N C 0.514 176.011 175.510 -0.021 0.000 1.021 190 N CA 1.172 54.226 53.050 0.005 0.000 0.854 190 N CB -0.034 38.456 38.487 0.006 0.000 0.994 190 N HN 0.621 nan 8.380 nan 0.000 0.426 191 R N -0.289 120.193 120.500 -0.030 0.000 2.707 191 R HA 0.444 4.790 4.340 0.010 0.000 0.272 191 R C -1.484 174.813 176.300 -0.004 0.000 1.011 191 R CA -0.791 55.269 56.100 -0.067 0.000 0.893 191 R CB 2.343 32.530 30.300 -0.188 0.000 1.233 191 R HN -0.084 nan 8.270 nan 0.000 0.464 192 V N -1.208 118.687 119.914 -0.032 0.000 2.769 192 V HA 0.950 5.076 4.120 0.010 0.000 0.312 192 V C -0.003 176.045 176.094 -0.077 0.000 1.058 192 V CA -0.644 61.662 62.300 0.010 0.000 0.952 192 V CB 1.834 33.605 31.823 -0.088 0.000 1.019 192 V HN 0.820 nan 8.190 nan 0.000 0.445 193 G N 2.982 111.782 108.800 -0.000 0.000 2.513 193 G HA2 0.707 4.673 3.960 0.010 0.000 0.317 193 G HA3 0.707 4.673 3.960 0.010 0.000 0.317 193 G C -1.152 173.749 174.900 0.002 0.000 1.277 193 G CA -0.696 44.378 45.100 -0.042 0.000 0.955 193 G HN 0.613 nan 8.290 nan 0.000 0.484 194 I N 1.000 121.543 120.570 -0.045 0.000 2.530 194 I HA 0.680 4.856 4.170 0.010 0.000 0.297 194 I C -0.027 176.072 176.117 -0.030 0.000 1.011 194 I CA -0.933 60.361 61.300 -0.010 0.000 1.107 194 I CB 1.767 39.755 38.000 -0.020 0.000 1.285 194 I HN 0.599 nan 8.210 nan 0.000 0.436 195 A N 4.004 126.851 122.820 0.045 0.000 2.402 195 A HA 0.427 4.753 4.320 0.010 0.000 0.291 195 A C -0.858 176.894 177.584 0.280 0.000 1.051 195 A CA -0.576 51.516 52.037 0.091 0.000 0.716 195 A CB 1.043 20.063 19.000 0.034 0.000 1.223 195 A HN 0.634 nan 8.150 nan 0.000 0.425 196 D N 2.800 123.399 120.400 0.333 0.000 2.563 196 D HA 0.254 4.900 4.640 0.010 0.000 0.222 196 D C 1.066 177.560 176.300 0.324 0.000 1.145 196 D CA 0.383 54.631 54.000 0.413 0.000 1.001 196 D CB 0.236 41.241 40.800 0.342 0.000 1.049 196 D HN 0.379 nan 8.370 nan 0.000 0.515 197 T N 0.877 115.576 114.554 0.242 0.000 2.915 197 T HA -0.108 4.248 4.350 0.010 0.000 0.269 197 T C 1.700 176.341 174.700 -0.097 0.000 1.071 197 T CA 0.601 62.765 62.100 0.106 0.000 1.132 197 T CB 0.205 69.096 68.868 0.039 0.000 0.878 197 T HN 0.297 nan 8.240 nan 0.000 0.479 198 V N 0.243 120.168 119.914 0.018 0.000 3.471 198 V HA 0.401 4.527 4.120 0.010 0.000 0.258 198 V C 1.445 177.553 176.094 0.023 0.000 1.192 198 V CA 1.058 63.350 62.300 -0.014 0.000 1.116 198 V CB -0.450 31.387 31.823 0.023 0.000 0.792 198 V HN 0.657 nan 8.190 nan 0.000 0.459 199 G N 0.116 108.971 108.800 0.092 0.000 2.212 199 G HA2 -0.302 3.664 3.960 0.010 0.000 0.255 199 G HA3 -0.302 3.664 3.960 0.010 0.000 0.255 199 G C 0.682 175.603 174.900 0.035 0.000 1.062 199 G CA 0.617 45.775 45.100 0.096 0.000 0.815 199 G HN 1.178 nan 8.290 nan 0.000 0.497 200 C N -1.770 117.542 119.300 0.019 0.000 3.065 200 C HA 0.795 5.260 4.460 0.010 0.000 0.285 200 C C 1.732 176.684 174.990 -0.065 0.000 1.257 200 C CA 0.377 59.393 59.018 -0.004 0.000 1.691 200 C CB -0.585 27.173 27.740 0.030 0.000 2.089 200 C HN 1.682 nan 8.230 nan 0.000 0.630 201 A N 2.388 125.106 122.820 -0.170 0.000 2.407 201 A HA 0.529 4.855 4.320 0.010 0.000 0.248 201 A C 0.583 178.012 177.584 -0.260 0.000 1.082 201 A CA 0.921 52.740 52.037 -0.363 0.000 0.785 201 A CB -0.015 18.390 19.000 -0.993 0.000 1.020 201 A HN 0.865 nan 8.150 nan 0.000 0.489 202 T N -0.312 114.117 114.554 -0.208 0.000 2.918 202 T HA 0.587 4.943 4.350 0.010 0.000 0.286 202 T C -2.211 172.399 174.700 -0.151 0.000 1.026 202 T CA -1.840 60.175 62.100 -0.143 0.000 1.031 202 T CB 1.590 70.416 68.868 -0.071 0.000 1.046 202 T HN 0.258 nan 8.240 nan 0.000 0.479 203 P HA -0.083 nan 4.420 nan 0.000 0.215 203 P C 1.454 178.746 177.300 -0.014 0.000 1.157 203 P CA 1.189 64.225 63.100 -0.107 0.000 0.874 203 P CB 0.091 31.741 31.700 -0.084 0.000 0.790 204 R N -0.446 120.058 120.500 0.007 0.000 2.115 204 R HA -0.118 4.228 4.340 0.010 0.000 0.226 204 R C 2.560 178.938 176.300 0.130 0.000 1.100 204 R CA 1.179 57.320 56.100 0.069 0.000 0.980 204 R CB -0.652 29.669 30.300 0.034 0.000 0.875 204 R HN 0.356 nan 8.270 nan 0.000 0.445 205 Q N 1.007 120.860 119.800 0.087 0.000 2.079 205 Q HA -0.120 4.226 4.340 0.010 0.000 0.200 205 Q C 1.878 178.018 176.000 0.233 0.000 0.974 205 Q CA 1.591 57.480 55.803 0.143 0.000 0.840 205 Q CB 0.029 28.831 28.738 0.107 0.000 0.898 205 Q HN 0.154 nan 8.270 nan 0.000 0.430 206 V N 0.713 120.708 119.914 0.135 0.000 2.255 206 V HA -0.286 3.840 4.120 0.010 0.000 0.247 206 V C 2.188 178.414 176.094 0.219 0.000 1.051 206 V CA 2.174 64.601 62.300 0.210 0.000 1.018 206 V CB -1.040 30.742 31.823 -0.069 0.000 0.641 206 V HN 0.496 nan 8.190 nan 0.000 0.445 207 Y N 1.278 121.612 120.300 0.056 0.000 2.114 207 Y HA -0.315 4.240 4.550 0.010 0.000 0.282 207 Y C 2.454 178.395 175.900 0.069 0.000 1.165 207 Y CA 2.337 60.464 58.100 0.045 0.000 1.148 207 Y CB -0.458 38.012 38.460 0.017 0.000 0.972 207 Y HN 0.339 nan 8.280 nan 0.000 0.504 208 D N -0.229 120.257 120.400 0.142 0.000 2.097 208 D HA -0.181 4.465 4.640 0.010 0.000 0.195 208 D C 2.148 178.457 176.300 0.015 0.000 0.989 208 D CA 1.326 55.369 54.000 0.072 0.000 0.827 208 D CB -0.429 40.457 40.800 0.144 0.000 0.966 208 D HN 0.385 nan 8.370 nan 0.000 0.456 209 L N 0.484 121.763 121.223 0.092 0.000 2.017 209 L HA -0.110 4.236 4.340 0.010 0.000 0.208 209 L C 2.131 179.003 176.870 0.003 0.000 1.073 209 L CA 1.376 56.256 54.840 0.068 0.000 0.745 209 L CB -0.647 41.485 42.059 0.122 0.000 0.894 209 L HN 0.061 nan 8.230 nan 0.000 0.432 210 I N -0.432 120.144 120.570 0.010 0.000 2.226 210 I HA -0.231 3.945 4.170 0.010 0.000 0.245 210 I C 2.698 178.740 176.117 -0.124 0.000 1.100 210 I CA 1.200 62.476 61.300 -0.040 0.000 1.374 210 I CB -1.250 36.753 38.000 0.004 0.000 1.057 210 I HN 0.340 nan 8.210 nan 0.000 0.413 211 R N 0.863 121.224 120.500 -0.232 0.000 2.096 211 R HA -0.123 4.223 4.340 0.010 0.000 0.235 211 R C 2.293 178.519 176.300 -0.124 0.000 1.127 211 R CA 1.941 57.888 56.100 -0.256 0.000 0.968 211 R CB -0.554 29.460 30.300 -0.476 0.000 0.861 211 R HN 0.283 nan 8.270 nan 0.000 0.440 212 T N 1.161 115.665 114.554 -0.083 0.000 2.708 212 T HA -0.146 4.210 4.350 0.010 0.000 0.266 212 T C 1.547 176.226 174.700 -0.035 0.000 1.037 212 T CA 1.337 63.414 62.100 -0.037 0.000 1.146 212 T CB -0.343 68.518 68.868 -0.010 0.000 0.865 212 T HN 0.139 nan 8.240 nan 0.000 0.435 213 L N 1.537 122.729 121.223 -0.051 0.000 2.079 213 L HA -0.017 4.329 4.340 0.010 0.000 0.210 213 L C 2.418 179.246 176.870 -0.071 0.000 1.081 213 L CA 1.703 56.499 54.840 -0.073 0.000 0.752 213 L CB -0.565 41.407 42.059 -0.145 0.000 0.896 213 L HN 0.019 nan 8.230 nan 0.000 0.433 214 R N -0.197 120.262 120.500 -0.067 0.000 2.152 214 R HA -0.058 4.288 4.340 0.010 0.000 0.232 214 R C 1.958 178.244 176.300 -0.024 0.000 1.117 214 R CA 1.472 57.544 56.100 -0.047 0.000 0.981 214 R CB -0.955 29.315 30.300 -0.051 0.000 0.870 214 R HN 0.447 nan 8.270 nan 0.000 0.451 215 G N -1.583 107.204 108.800 -0.022 0.000 2.838 215 G HA2 0.035 4.001 3.960 0.010 0.000 0.210 215 G HA3 0.035 4.001 3.960 0.010 0.000 0.210 215 G C 0.968 175.867 174.900 -0.002 0.000 1.153 215 G CA 0.323 45.419 45.100 -0.007 0.000 0.778 215 G HN 0.219 nan 8.290 nan 0.000 0.539 216 V N 0.253 120.164 119.914 -0.005 0.000 2.795 216 V HA 0.118 4.244 4.120 0.010 0.000 0.243 216 V C 1.170 177.268 176.094 0.007 0.000 1.069 216 V CA 1.046 63.350 62.300 0.008 0.000 1.089 216 V CB 0.589 32.426 31.823 0.024 0.000 0.756 216 V HN 0.253 nan 8.190 nan 0.000 0.471 217 V N -1.629 118.279 119.914 -0.009 0.000 2.919 217 V HA 0.670 4.796 4.120 0.010 0.000 0.316 217 V C 0.651 176.740 176.094 -0.007 0.000 1.077 217 V CA 0.270 62.565 62.300 -0.009 0.000 0.977 217 V CB 1.715 33.520 31.823 -0.029 0.000 1.039 217 V HN 0.220 nan 8.190 nan 0.000 0.441 218 S N -0.313 115.387 115.700 -0.001 0.000 2.539 218 S HA 0.205 4.681 4.470 0.010 0.000 0.221 218 S C 0.743 175.348 174.600 0.009 0.000 0.987 218 S CA 0.207 58.412 58.200 0.007 0.000 0.929 218 S CB -0.811 62.396 63.200 0.011 0.000 0.832 218 S HN 1.369 nan 8.310 nan 0.000 0.492 219 C N 0.680 119.980 119.300 0.000 0.000 2.352 219 C HA 0.697 5.163 4.460 0.010 0.000 0.387 219 C C 0.227 175.218 174.990 0.002 0.000 1.294 219 C CA -1.124 57.896 59.018 0.003 0.000 2.137 219 C CB 0.032 27.771 27.740 -0.002 0.000 2.146 219 C HN 0.248 nan 8.230 nan 0.000 0.559 220 D N 0.043 120.449 120.400 0.009 0.000 2.360 220 D HA 0.497 5.143 4.640 0.010 0.000 0.242 220 D C -0.417 175.869 176.300 -0.024 0.000 1.184 220 D CA 0.278 54.295 54.000 0.028 0.000 0.930 220 D CB 0.476 41.312 40.800 0.061 0.000 1.161 220 D HN 0.561 nan 8.370 nan 0.000 0.447 221 I N 0.753 121.332 120.570 0.015 0.000 2.478 221 I HA 0.145 4.321 4.170 0.010 0.000 0.287 221 I C -0.049 176.077 176.117 0.016 0.000 1.042 221 I CA -0.692 60.588 61.300 -0.033 0.000 1.067 221 I CB 1.700 39.675 38.000 -0.042 0.000 1.233 221 I HN 0.277 nan 8.210 nan 0.000 0.431 222 E N 5.466 125.635 120.200 -0.052 0.000 2.204 222 E HA 0.689 5.045 4.350 0.010 0.000 0.276 222 E C -1.347 175.233 176.600 -0.034 0.000 0.974 222 E CA -0.653 55.739 56.400 -0.013 0.000 0.815 222 E CB 2.092 31.734 29.700 -0.096 0.000 1.119 222 E HN 0.423 nan 8.360 nan 0.000 0.393 223 C N 1.351 120.636 119.300 -0.024 0.000 2.779 223 C HA 0.601 5.067 4.460 0.010 0.000 0.314 223 C C -0.916 173.917 174.990 -0.261 0.000 1.231 223 C CA -0.605 58.303 59.018 -0.183 0.000 1.652 223 C CB 1.034 28.695 27.740 -0.132 0.000 2.198 223 C HN 0.970 nan 8.230 nan 0.000 0.483 224 H N 0.421 119.065 119.070 -0.709 0.000 3.096 224 H HA 0.622 5.184 4.556 0.010 0.000 0.335 224 H C -1.830 173.098 175.328 -0.667 0.000 0.990 224 H CA -0.235 55.512 56.048 -0.501 0.000 1.393 224 H CB 0.489 30.111 29.762 -0.234 0.000 1.742 224 H HN 0.479 nan 8.280 nan 0.000 0.501 225 F N 3.980 123.775 119.950 -0.258 0.000 2.507 225 F HA 0.309 4.842 4.527 0.010 0.000 0.328 225 F C 0.331 175.972 175.800 -0.265 0.000 1.136 225 F CA -0.691 57.218 58.000 -0.152 0.000 0.930 225 F CB 1.114 40.048 39.000 -0.109 0.000 1.166 225 F HN 0.520 nan 8.300 nan 0.000 0.436 226 H N 1.377 120.475 119.070 0.046 0.000 2.547 226 H HA 0.117 4.678 4.556 0.010 0.000 0.362 226 H C 0.128 175.470 175.328 0.023 0.000 1.181 226 H CA 0.248 56.305 56.048 0.014 0.000 1.376 226 H CB 1.423 31.209 29.762 0.041 0.000 1.488 226 H HN 0.486 nan 8.280 nan 0.000 0.583 227 N N 1.017 119.774 118.700 0.094 0.000 2.273 227 N HA -0.015 4.731 4.740 0.010 0.000 0.231 227 N C 0.165 175.706 175.510 0.052 0.000 1.134 227 N CA -0.064 53.010 53.050 0.041 0.000 0.856 227 N CB 0.142 38.632 38.487 0.003 0.000 1.068 227 N HN 0.511 nan 8.380 nan 0.000 0.510 228 D N -1.450 118.998 120.400 0.079 0.000 2.182 228 D HA -0.140 4.506 4.640 0.010 0.000 0.201 228 D C 1.201 177.517 176.300 0.026 0.000 0.986 228 D CA 1.625 55.657 54.000 0.055 0.000 0.847 228 D CB 0.100 40.931 40.800 0.052 0.000 0.942 228 D HN 0.403 nan 8.370 nan 0.000 0.467 229 T N -2.966 111.597 114.554 0.014 0.000 3.129 229 T HA 0.526 4.882 4.350 0.010 0.000 0.267 229 T C 0.871 175.562 174.700 -0.015 0.000 1.018 229 T CA -0.118 61.980 62.100 -0.004 0.000 0.903 229 T CB 0.350 69.210 68.868 -0.012 0.000 1.067 229 T HN 0.280 nan 8.240 nan 0.000 0.549 233 I N 1.088 121.578 120.570 -0.134 0.000 2.277 233 I HA -0.040 4.136 4.170 0.010 0.000 0.243 233 I C 2.845 178.882 176.117 -0.134 0.000 1.094 233 I CA 1.322 62.534 61.300 -0.146 0.000 1.393 233 I CB -0.285 37.577 38.000 -0.230 0.000 1.078 233 I HN 0.342 nan 8.210 nan 0.000 0.417 234 A N 1.159 123.888 122.820 -0.152 0.000 1.908 234 A HA -0.238 4.088 4.320 0.010 0.000 0.218 234 A C 2.086 179.567 177.584 -0.172 0.000 1.181 234 A CA 2.173 54.135 52.037 -0.127 0.000 0.627 234 A CB -0.750 18.170 19.000 -0.132 0.000 0.818 234 A HN 0.410 nan 8.150 nan 0.000 0.445 235 N N 0.280 118.757 118.700 -0.371 0.000 2.120 235 N HA -0.071 4.675 4.740 0.010 0.000 0.188 235 N C 1.885 176.928 175.510 -0.777 0.000 1.024 235 N CA 1.588 54.179 53.050 -0.764 0.000 0.852 235 N CB -0.611 37.100 38.487 -1.293 0.000 1.003 235 N HN 0.462 nan 8.380 nan 0.000 0.424 236 A N 0.067 122.631 122.820 -0.426 0.000 1.877 236 A HA -0.195 4.131 4.320 0.010 0.000 0.216 236 A C 2.177 179.733 177.584 -0.046 0.000 1.186 236 A CA 1.192 53.218 52.037 -0.017 0.000 0.620 236 A CB -1.084 17.959 19.000 0.072 0.000 0.822 236 A HN 0.392 nan 8.150 nan 0.000 0.443 237 Y N 0.245 120.449 120.300 -0.160 0.000 2.097 237 Y HA -0.319 4.237 4.550 0.010 0.000 0.282 237 Y C 2.678 178.533 175.900 -0.076 0.000 1.152 237 Y CA 1.806 59.828 58.100 -0.130 0.000 1.136 237 Y CB -0.751 37.639 38.460 -0.117 0.000 0.975 237 Y HN 0.395 nan 8.280 nan 0.000 0.498 238 C N -0.076 119.223 119.300 -0.003 0.000 2.435 238 C HA -0.063 4.403 4.460 0.010 0.000 0.279 238 C C 3.013 178.041 174.990 0.063 0.000 1.321 238 C CA 0.795 59.837 59.018 0.041 0.000 1.752 238 C CB -1.797 25.989 27.740 0.078 0.000 1.959 238 C HN 0.723 nan 8.230 nan 0.000 0.500 239 A N 0.783 123.609 122.820 0.011 0.000 1.883 239 A HA -0.142 4.183 4.320 0.010 0.000 0.217 239 A C 2.117 179.701 177.584 0.001 0.000 1.186 239 A CA 1.590 53.677 52.037 0.083 0.000 0.624 239 A CB -0.656 18.510 19.000 0.276 0.000 0.822 239 A HN 0.602 nan 8.150 nan 0.000 0.444 240 L N -0.792 120.370 121.223 -0.101 0.000 2.046 240 L HA -0.218 4.128 4.340 0.010 0.000 0.208 240 L C 2.624 179.395 176.870 -0.164 0.000 1.077 240 L CA 1.697 56.431 54.840 -0.177 0.000 0.747 240 L CB -0.713 41.128 42.059 -0.363 0.000 0.896 240 L HN 0.483 nan 8.230 nan 0.000 0.432 241 E N 0.179 120.252 120.200 -0.212 0.000 2.130 241 E HA -0.238 4.117 4.350 0.010 0.000 0.196 241 E C 2.047 178.704 176.600 0.096 0.000 0.998 241 E CA 1.272 57.630 56.400 -0.070 0.000 0.806 241 E CB -0.151 29.540 29.700 -0.015 0.000 0.738 241 E HN 0.514 nan 8.360 nan 0.000 0.459 242 A N -0.267 122.580 122.820 0.045 0.000 2.238 242 A HA 0.248 4.574 4.320 0.010 0.000 0.208 242 A C 1.667 179.184 177.584 -0.112 0.000 1.177 242 A CA 0.936 52.864 52.037 -0.180 0.000 0.804 242 A CB 0.065 18.808 19.000 -0.427 0.000 0.823 242 A HN 0.361 nan 8.150 nan 0.000 0.482 243 G N -2.270 106.499 108.800 -0.052 0.000 2.192 243 G HA2 0.169 4.135 3.960 0.010 0.000 0.193 243 G HA3 0.169 4.135 3.960 0.010 0.000 0.193 243 G C 0.460 175.357 174.900 -0.005 0.000 0.999 243 G CA 0.053 45.134 45.100 -0.032 0.000 0.659 243 G HN 1.480 nan 8.290 nan 0.000 0.503 244 A N 0.417 123.240 122.820 0.006 0.000 2.520 244 A HA 0.603 4.929 4.320 0.010 0.000 0.235 244 A C 1.566 179.201 177.584 0.086 0.000 1.065 244 A CA 1.821 53.888 52.037 0.050 0.000 0.764 244 A CB 0.287 19.333 19.000 0.077 0.000 1.002 244 A HN 1.491 nan 8.150 nan 0.000 0.502 245 T N -1.530 113.123 114.554 0.166 0.000 2.959 245 T HA 0.305 4.660 4.350 0.010 0.000 0.254 245 T C 0.141 174.933 174.700 0.154 0.000 1.003 245 T CA 0.545 62.766 62.100 0.202 0.000 0.950 245 T CB -0.115 68.921 68.868 0.280 0.000 1.090 245 T HN 0.688 nan 8.240 nan 0.000 0.503 246 H N 0.415 119.563 119.070 0.131 0.000 2.759 246 H HA 0.643 5.204 4.556 0.010 0.000 0.354 246 H C -1.156 174.244 175.328 0.121 0.000 1.074 246 H CA -1.074 55.056 56.048 0.136 0.000 1.226 246 H CB 1.325 31.084 29.762 -0.005 0.000 1.648 246 H HN 0.115 nan 8.280 nan 0.000 0.529 247 I N 2.481 123.210 120.570 0.266 0.000 2.436 247 I HA 0.183 4.359 4.170 0.010 0.000 0.289 247 I C -0.338 175.879 176.117 0.166 0.000 1.010 247 I CA -0.819 60.592 61.300 0.185 0.000 1.098 247 I CB 1.616 39.712 38.000 0.159 0.000 1.266 247 I HN 0.575 nan 8.210 nan 0.000 0.434 248 D N 4.502 124.966 120.400 0.107 0.000 2.389 248 D HA 0.382 5.028 4.640 0.010 0.000 0.247 248 D C 0.578 176.903 176.300 0.041 0.000 1.128 248 D CA 0.494 54.553 54.000 0.098 0.000 0.884 248 D CB 1.094 41.997 40.800 0.172 0.000 1.194 248 D HN 0.657 nan 8.370 nan 0.000 0.441 249 T N -1.868 112.713 114.554 0.046 0.000 2.887 249 T HA 0.791 5.147 4.350 0.010 0.000 0.292 249 T C -0.396 174.295 174.700 -0.016 0.000 1.087 249 T CA -0.925 61.173 62.100 -0.003 0.000 1.009 249 T CB 1.635 70.511 68.868 0.013 0.000 1.203 249 T HN 0.288 nan 8.240 nan 0.000 0.518 250 S N -0.053 115.616 115.700 -0.051 0.000 2.588 250 S HA 0.659 5.135 4.470 0.010 0.000 0.275 250 S C -0.710 173.840 174.600 -0.083 0.000 1.130 250 S CA -1.107 57.062 58.200 -0.050 0.000 0.855 250 S CB 0.693 63.872 63.200 -0.035 0.000 1.116 250 S HN 0.824 nan 8.310 nan 0.000 0.472 251 I N 2.461 122.973 120.570 -0.095 0.000 2.598 251 I HA 0.132 4.308 4.170 0.010 0.000 0.284 251 I C 0.555 176.592 176.117 -0.132 0.000 1.140 251 I CA 0.049 61.273 61.300 -0.126 0.000 1.420 251 I CB -0.085 37.831 38.000 -0.140 0.000 1.387 251 I HN 0.805 nan 8.210 nan 0.000 0.553 252 L N 6.055 127.206 121.223 -0.121 0.000 4.429 252 L HA -0.311 4.034 4.340 0.010 0.000 0.422 252 L C 1.330 178.128 176.870 -0.120 0.000 1.149 252 L CA 0.616 55.384 54.840 -0.119 0.000 0.972 252 L CB -2.143 39.823 42.059 -0.154 0.000 2.059 252 L HN 1.115 nan 8.230 nan 0.000 0.870 253 G N 0.136 108.871 108.800 -0.107 0.000 2.189 253 G HA2 -0.345 3.621 3.960 0.010 0.000 0.267 253 G HA3 -0.345 3.621 3.960 0.010 0.000 0.267 253 G C 0.405 175.237 174.900 -0.113 0.000 0.975 253 G CA 0.481 45.522 45.100 -0.100 0.000 0.644 253 G HN 0.882 nan 8.290 nan 0.000 0.537 254 I N -1.128 119.333 120.570 -0.182 0.000 2.775 254 I HA 0.557 4.733 4.170 0.010 0.000 0.290 254 I C 0.873 176.977 176.117 -0.021 0.000 1.203 254 I CA 0.524 61.670 61.300 -0.256 0.000 1.433 254 I CB 0.806 38.402 38.000 -0.673 0.000 1.354 254 I HN 0.749 nan 8.210 nan 0.000 0.579 255 G N 4.038 112.944 108.800 0.176 0.000 2.348 255 G HA2 0.258 4.223 3.960 0.010 0.000 0.296 255 G HA3 0.258 4.223 3.960 0.010 0.000 0.296 255 G C -1.437 173.618 174.900 0.258 0.000 1.258 255 G CA -0.777 44.441 45.100 0.197 0.000 0.868 255 G HN 0.896 nan 8.290 nan 0.000 0.488 256 E N 0.810 121.155 120.200 0.242 0.000 2.414 256 E HA 0.451 4.807 4.350 0.010 0.000 0.263 256 E C 1.215 177.933 176.600 0.197 0.000 1.000 256 E CA 0.700 57.210 56.400 0.183 0.000 0.914 256 E CB 0.160 29.961 29.700 0.169 0.000 0.948 256 E HN 0.740 nan 8.360 nan 0.000 0.444 257 R N 2.172 122.733 120.500 0.101 0.000 3.910 257 R HA -0.315 4.031 4.340 0.010 0.000 0.415 257 R C 0.804 177.185 176.300 0.135 0.000 0.241 257 R CA 1.529 57.682 56.100 0.089 0.000 1.327 257 R CB -1.569 28.774 30.300 0.073 0.000 1.012 257 R HN 0.850 nan 8.270 nan 0.000 0.557 258 N N 2.352 121.131 118.700 0.132 0.000 2.370 258 N HA 0.106 4.852 4.740 0.010 0.000 0.198 258 N C 0.795 176.374 175.510 0.116 0.000 1.156 258 N CA 1.324 54.450 53.050 0.126 0.000 0.839 258 N CB 0.520 39.056 38.487 0.082 0.000 0.989 258 N HN 0.892 nan 8.380 nan 0.000 0.468 259 G N 0.459 109.349 108.800 0.150 0.000 2.584 259 G HA2 -0.200 3.766 3.960 0.010 0.000 0.229 259 G HA3 -0.200 3.766 3.960 0.010 0.000 0.229 259 G C -0.301 174.503 174.900 -0.159 0.000 1.320 259 G CA 0.090 45.212 45.100 0.036 0.000 0.891 259 G HN 0.728 nan 8.290 nan 0.000 0.573 260 I N -3.911 116.512 120.570 -0.246 0.000 3.516 260 I HA 0.793 4.969 4.170 0.010 0.000 0.297 260 I C 0.609 176.612 176.117 -0.189 0.000 1.139 260 I CA -0.600 60.482 61.300 -0.363 0.000 1.020 260 I CB 1.148 38.795 38.000 -0.589 0.000 1.341 260 I HN 0.624 nan 8.210 nan 0.000 0.490 261 T N 3.324 117.781 114.554 -0.161 0.000 2.778 261 T HA 0.130 4.486 4.350 0.010 0.000 0.282 261 T C -2.379 172.263 174.700 -0.097 0.000 0.983 261 T CA -0.065 61.979 62.100 -0.094 0.000 1.193 261 T CB -0.738 68.112 68.868 -0.030 0.000 0.938 261 T HN 0.381 nan 8.240 nan 0.000 0.523 262 P HA 0.128 nan 4.420 nan 0.000 0.271 262 P C 0.922 178.170 177.300 -0.086 0.000 1.216 262 P CA -0.646 62.401 63.100 -0.088 0.000 0.776 262 P CB 0.585 32.249 31.700 -0.060 0.000 0.881 263 L N 4.463 125.637 121.223 -0.081 0.000 1.989 263 L HA -0.105 4.241 4.340 0.010 0.000 0.211 263 L C 2.205 179.038 176.870 -0.063 0.000 1.071 263 L CA 2.736 57.529 54.840 -0.077 0.000 0.749 263 L CB -1.736 40.241 42.059 -0.135 0.000 0.890 263 L HN 0.516 nan 8.230 nan 0.000 0.431 264 G N -1.378 107.381 108.800 -0.067 0.000 2.422 264 G HA2 -0.206 3.759 3.960 0.010 0.000 0.218 264 G HA3 -0.206 3.759 3.960 0.010 0.000 0.218 264 G C 1.571 176.439 174.900 -0.053 0.000 1.146 264 G CA 0.839 45.925 45.100 -0.024 0.000 0.769 264 G HN 0.683 nan 8.290 nan 0.000 0.547 265 A N 0.344 123.077 122.820 -0.144 0.000 1.898 265 A HA 0.117 4.442 4.320 0.010 0.000 0.216 265 A C 2.324 179.752 177.584 -0.261 0.000 1.181 265 A CA 1.548 53.339 52.037 -0.410 0.000 0.620 265 A CB -0.409 18.078 19.000 -0.855 0.000 0.819 265 A HN 0.400 nan 8.150 nan 0.000 0.442 266 L N -0.096 121.045 121.223 -0.137 0.000 2.046 266 L HA -0.111 4.235 4.340 0.010 0.000 0.208 266 L C 2.260 179.171 176.870 0.067 0.000 1.077 266 L CA 1.706 56.526 54.840 -0.033 0.000 0.747 266 L CB -0.487 41.583 42.059 0.019 0.000 0.896 266 L HN 0.408 nan 8.230 nan 0.000 0.432 267 L N -0.988 120.282 121.223 0.079 0.000 2.093 267 L HA -0.137 4.209 4.340 0.010 0.000 0.208 267 L C 2.643 179.664 176.870 0.251 0.000 1.085 267 L CA 0.962 55.904 54.840 0.171 0.000 0.755 267 L CB -0.937 41.203 42.059 0.135 0.000 0.904 267 L HN 0.361 nan 8.230 nan 0.000 0.435 268 A N 0.085 122.983 122.820 0.130 0.000 1.877 268 A HA -0.179 4.147 4.320 0.010 0.000 0.216 268 A C 1.721 179.415 177.584 0.183 0.000 1.186 268 A CA 0.864 52.966 52.037 0.108 0.000 0.620 268 A CB -0.367 18.583 19.000 -0.084 0.000 0.822 268 A HN 0.265 nan 8.150 nan 0.000 0.443 272 V N 1.003 121.140 119.914 0.371 0.000 2.407 272 V HA -0.219 3.907 4.120 0.010 0.000 0.248 272 V C 2.042 178.201 176.094 0.108 0.000 1.055 272 V CA 2.662 65.081 62.300 0.198 0.000 1.049 272 V CB -0.906 31.039 31.823 0.203 0.000 0.662 272 V HN 0.607 nan 8.190 nan 0.000 0.455 273 T N -1.130 113.523 114.554 0.165 0.000 2.777 273 T HA -0.100 4.256 4.350 0.010 0.000 0.266 273 T C 0.912 175.694 174.700 0.136 0.000 1.040 273 T CA 1.580 63.786 62.100 0.176 0.000 1.141 273 T CB -0.078 68.967 68.868 0.296 0.000 0.868 273 T HN 0.435 nan 8.240 nan 0.000 0.444 274 D N -0.206 120.287 120.400 0.155 0.000 2.337 274 D HA 0.235 4.881 4.640 0.010 0.000 0.238 274 D C 0.624 176.985 176.300 0.101 0.000 1.331 274 D CA -0.310 53.770 54.000 0.134 0.000 0.967 274 D CB 0.681 41.599 40.800 0.197 0.000 1.382 274 D HN -0.060 nan 8.370 nan 0.000 0.549 275 R N 1.942 122.393 120.500 -0.081 0.000 2.073 275 R HA -0.154 4.192 4.340 0.010 0.000 0.234 275 R C 1.781 178.063 176.300 -0.030 0.000 1.134 275 R CA 1.888 57.821 56.100 -0.278 0.000 0.952 275 R CB 0.217 30.270 30.300 -0.411 0.000 0.850 275 R HN 0.462 nan 8.270 nan 0.000 0.433 276 E N -0.768 119.472 120.200 0.066 0.000 2.077 276 E HA -0.266 4.089 4.350 0.010 0.000 0.193 276 E C 1.809 178.572 176.600 0.273 0.000 0.989 276 E CA 1.386 57.901 56.400 0.191 0.000 0.800 276 E CB -0.343 29.422 29.700 0.109 0.000 0.746 276 E HN 0.448 nan 8.360 nan 0.000 0.452 277 Y N 0.988 121.336 120.300 0.080 0.000 2.145 277 Y HA -0.180 4.376 4.550 0.010 0.000 0.286 277 Y C 1.925 177.880 175.900 0.093 0.000 1.145 277 Y CA 1.612 59.749 58.100 0.062 0.000 1.148 277 Y CB -0.178 38.315 38.460 0.054 0.000 0.981 277 Y HN 0.104 nan 8.280 nan 0.000 0.507 278 I N 0.235 120.821 120.570 0.026 0.000 2.286 278 I HA -0.228 3.948 4.170 0.010 0.000 0.245 278 I C 2.512 178.646 176.117 0.028 0.000 1.104 278 I CA 1.998 63.315 61.300 0.028 0.000 1.397 278 I CB -1.922 36.244 38.000 0.277 0.000 1.072 278 I HN 0.417 nan 8.210 nan 0.000 0.417 279 T N -1.812 112.758 114.554 0.027 0.000 2.833 279 T HA -0.196 4.160 4.350 0.010 0.000 0.269 279 T C 1.739 176.281 174.700 -0.263 0.000 1.054 279 T CA 1.436 63.467 62.100 -0.114 0.000 1.135 279 T CB -0.682 68.088 68.868 -0.163 0.000 0.869 279 T HN 0.368 nan 8.240 nan 0.000 0.466 280 H N 0.177 119.168 119.070 -0.132 0.000 2.544 280 H HA 0.367 4.929 4.556 0.010 0.000 0.269 280 H C 2.282 177.441 175.328 -0.283 0.000 0.970 280 H CA 0.785 56.733 56.048 -0.167 0.000 1.219 280 H CB 0.165 29.858 29.762 -0.116 0.000 1.421 280 H HN 0.342 nan 8.280 nan 0.000 0.555 281 K N -0.158 120.039 120.400 -0.338 0.000 2.211 281 K HA 0.017 4.343 4.320 0.010 0.000 0.201 281 K C -0.585 175.493 176.600 -0.870 0.000 1.052 281 K CA 0.514 56.392 56.287 -0.680 0.000 0.973 281 K CB 0.469 32.324 32.500 -1.076 0.000 0.766 281 K HN 0.142 nan 8.250 nan 0.000 0.466 282 Y N 0.535 120.601 120.300 -0.390 0.000 2.509 282 Y HA 0.320 4.876 4.550 0.010 0.000 0.341 282 Y C -0.469 175.085 175.900 -0.576 0.000 1.038 282 Y CA -1.058 56.681 58.100 -0.602 0.000 1.089 282 Y CB 1.566 39.608 38.460 -0.697 0.000 1.241 282 Y HN -0.331 nan 8.280 nan 0.000 0.468 283 K N 2.973 123.017 120.400 -0.593 0.000 2.222 283 K HA 0.246 4.572 4.320 0.010 0.000 0.243 283 K C 0.449 176.943 176.600 -0.177 0.000 1.160 283 K CA 0.046 56.148 56.287 -0.308 0.000 1.090 283 K CB -0.018 32.386 32.500 -0.160 0.000 1.694 283 K HN 0.696 nan 8.250 nan 0.000 0.361 284 L N 1.296 122.452 121.223 -0.111 0.000 2.191 284 L HA -0.227 4.119 4.340 0.010 0.000 0.212 284 L C 1.906 178.890 176.870 0.191 0.000 1.103 284 L CA 0.950 55.849 54.840 0.098 0.000 0.769 284 L CB -0.451 41.572 42.059 -0.061 0.000 0.908 284 L HN 0.581 nan 8.230 nan 0.000 0.438 285 N N -0.956 117.793 118.700 0.082 0.000 2.550 285 N HA -0.179 4.567 4.740 0.010 0.000 0.186 285 N C 1.366 176.957 175.510 0.135 0.000 1.110 285 N CA 0.818 53.925 53.050 0.095 0.000 0.912 285 N CB -0.170 38.336 38.487 0.031 0.000 0.968 285 N HN 0.290 nan 8.380 nan 0.000 0.448 286 Q N -0.220 119.702 119.800 0.204 0.000 2.188 286 Q HA 0.191 4.537 4.340 0.010 0.000 0.212 286 Q C 1.087 177.224 176.000 0.229 0.000 0.846 286 Q CA -0.246 55.683 55.803 0.210 0.000 0.989 286 Q CB 0.300 29.163 28.738 0.209 0.000 1.114 286 Q HN 0.321 nan 8.270 nan 0.000 0.488 287 L N 0.711 122.090 121.223 0.260 0.000 2.072 287 L HA -0.075 4.271 4.340 0.010 0.000 0.205 287 L C 2.431 179.308 176.870 0.012 0.000 1.079 287 L CA 1.805 56.700 54.840 0.092 0.000 0.752 287 L CB -0.270 41.905 42.059 0.193 0.000 0.906 287 L HN 0.102 nan 8.230 nan 0.000 0.436 288 R N -0.633 119.903 120.500 0.060 0.000 2.083 288 R HA -0.174 4.172 4.340 0.010 0.000 0.237 288 R C 2.078 178.396 176.300 0.030 0.000 1.137 288 R CA 1.709 57.832 56.100 0.039 0.000 0.951 288 R CB -0.238 30.098 30.300 0.059 0.000 0.851 288 R HN 0.376 nan 8.270 nan 0.000 0.434 289 E N 0.654 120.884 120.200 0.049 0.000 2.110 289 E HA -0.189 4.167 4.350 0.010 0.000 0.193 289 E C 1.963 178.561 176.600 -0.003 0.000 0.988 289 E CA 0.805 57.233 56.400 0.047 0.000 0.804 289 E CB -0.237 29.495 29.700 0.053 0.000 0.745 289 E HN 0.279 nan 8.360 nan 0.000 0.458 290 L N 1.644 122.841 121.223 -0.044 0.000 2.027 290 L HA -0.147 4.199 4.340 0.010 0.000 0.206 290 L C 1.955 178.759 176.870 -0.111 0.000 1.074 290 L CA 1.802 56.574 54.840 -0.113 0.000 0.745 290 L CB -0.289 41.622 42.059 -0.247 0.000 0.898 290 L HN 0.017 nan 8.230 nan 0.000 0.433 291 E N -0.758 119.384 120.200 -0.098 0.000 2.106 291 E HA -0.186 4.170 4.350 0.010 0.000 0.192 291 E C 1.830 178.403 176.600 -0.044 0.000 0.984 291 E CA 1.068 57.419 56.400 -0.081 0.000 0.806 291 E CB -0.132 29.526 29.700 -0.071 0.000 0.750 291 E HN 0.515 nan 8.360 nan 0.000 0.458 292 N N 0.982 119.671 118.700 -0.018 0.000 2.166 292 N HA -0.144 4.602 4.740 0.010 0.000 0.186 292 N C 1.815 177.330 175.510 0.008 0.000 1.019 292 N CA 0.552 53.605 53.050 0.005 0.000 0.856 292 N CB -0.287 38.218 38.487 0.031 0.000 0.993 292 N HN 0.096 nan 8.380 nan 0.000 0.426 293 L N 0.576 121.796 121.223 -0.005 0.000 2.012 293 L HA -0.097 4.249 4.340 0.010 0.000 0.210 293 L C 1.892 178.758 176.870 -0.006 0.000 1.073 293 L CA 1.418 56.252 54.840 -0.011 0.000 0.748 293 L CB -0.495 41.540 42.059 -0.040 0.000 0.891 293 L HN -0.075 nan 8.230 nan 0.000 0.431 294 V N -0.144 119.754 119.914 -0.025 0.000 2.379 294 V HA -0.180 3.946 4.120 0.010 0.000 0.245 294 V C 2.775 178.899 176.094 0.050 0.000 1.044 294 V CA 1.398 63.705 62.300 0.011 0.000 1.036 294 V CB -1.131 30.671 31.823 -0.036 0.000 0.664 294 V HN 0.599 nan 8.190 nan 0.000 0.453 295 A N 0.180 123.005 122.820 0.008 0.000 1.940 295 A HA -0.322 4.004 4.320 0.010 0.000 0.219 295 A C 2.018 179.635 177.584 0.055 0.000 1.176 295 A CA 2.335 54.382 52.037 0.016 0.000 0.631 295 A CB -0.700 18.299 19.000 -0.002 0.000 0.814 295 A HN 0.620 nan 8.150 nan 0.000 0.446 296 D N -0.513 119.920 120.400 0.055 0.000 2.117 296 D HA 0.009 4.655 4.640 0.010 0.000 0.198 296 D C 1.988 178.350 176.300 0.104 0.000 0.982 296 D CA 1.478 55.518 54.000 0.066 0.000 0.828 296 D CB -0.165 40.665 40.800 0.049 0.000 0.967 296 D HN 0.339 nan 8.370 nan 0.000 0.464 297 A N -0.045 122.859 122.820 0.141 0.000 1.930 297 A HA -0.037 4.289 4.320 0.010 0.000 0.217 297 A C 2.164 179.889 177.584 0.235 0.000 1.175 297 A CA 1.653 53.824 52.037 0.223 0.000 0.627 297 A CB -0.525 18.681 19.000 0.344 0.000 0.815 297 A HN 0.385 nan 8.150 nan 0.000 0.443 298 V N -3.209 116.834 119.914 0.216 0.000 3.542 298 V HA 0.261 4.387 4.120 0.010 0.000 0.296 298 V C 0.029 176.259 176.094 0.227 0.000 1.364 298 V CA 0.505 62.943 62.300 0.230 0.000 1.118 298 V CB -1.235 30.736 31.823 0.246 0.000 0.972 298 V HN 0.582 nan 8.190 nan 0.000 0.430 299 E N 0.016 120.310 120.200 0.158 0.000 2.252 299 E HA -0.173 4.183 4.350 0.010 0.000 0.218 299 E C 0.018 176.693 176.600 0.125 0.000 1.253 299 E CA 0.619 57.093 56.400 0.123 0.000 0.705 299 E CB -1.905 27.862 29.700 0.112 0.000 1.172 299 E HN 1.025 nan 8.360 nan 0.000 0.369 300 V N -3.017 116.963 119.914 0.109 0.000 3.113 300 V HA 0.521 4.647 4.120 0.010 0.000 0.316 300 V C 0.223 176.349 176.094 0.053 0.000 1.125 300 V CA -1.164 61.192 62.300 0.094 0.000 1.026 300 V CB 1.986 33.871 31.823 0.105 0.000 1.080 300 V HN 0.187 nan 8.190 nan 0.000 0.444 301 Q N 1.045 120.872 119.800 0.046 0.000 2.221 301 Q HA 0.540 4.886 4.340 0.010 0.000 0.242 301 Q C -0.826 175.179 176.000 0.009 0.000 0.940 301 Q CA -0.890 54.933 55.803 0.032 0.000 0.896 301 Q CB 1.799 30.563 28.738 0.043 0.000 1.226 301 Q HN 0.598 nan 8.270 nan 0.000 0.463 302 I N 3.087 123.658 120.570 0.001 0.000 2.379 302 I HA 0.155 4.331 4.170 0.010 0.000 0.290 302 I C -2.088 174.008 176.117 -0.035 0.000 1.063 302 I CA -2.208 59.076 61.300 -0.027 0.000 1.351 302 I CB -0.034 37.953 38.000 -0.022 0.000 1.410 302 I HN 0.268 nan 8.210 nan 0.000 0.505 303 P HA -0.031 nan 4.420 nan 0.000 0.265 303 P C 0.885 178.050 177.300 -0.226 0.000 1.193 303 P CA -0.039 62.958 63.100 -0.172 0.000 0.765 303 P CB 0.225 31.756 31.700 -0.281 0.000 0.823 304 F N 1.804 121.703 119.950 -0.084 0.000 2.154 304 F HA -0.196 4.337 4.527 0.010 0.000 0.301 304 F C 1.225 176.945 175.800 -0.132 0.000 1.087 304 F CA 1.452 59.397 58.000 -0.091 0.000 1.274 304 F CB -1.174 37.781 39.000 -0.076 0.000 1.009 304 F HN 0.141 nan 8.300 nan 0.000 0.485 305 N N 0.673 118.837 118.700 -0.894 0.000 2.268 305 N HA 0.013 4.759 4.740 0.010 0.000 0.204 305 N C -0.523 174.619 175.510 -0.613 0.000 1.124 305 N CA -0.111 52.554 53.050 -0.643 0.000 0.838 305 N CB -0.717 37.319 38.487 -0.753 0.000 0.994 305 N HN 0.294 nan 8.380 nan 0.000 0.489 306 N N 0.485 118.888 118.700 -0.494 0.000 2.412 306 N HA -0.100 4.646 4.740 0.010 0.000 0.254 306 N C -0.743 174.522 175.510 -0.408 0.000 1.232 306 N CA 0.040 52.830 53.050 -0.433 0.000 0.880 306 N CB 0.248 38.597 38.487 -0.231 0.000 1.076 306 N HN 0.032 nan 8.380 nan 0.000 0.458 307 Y N 4.803 124.981 120.300 -0.204 0.000 2.717 307 Y HA 0.012 4.568 4.550 0.010 0.000 0.330 307 Y C 1.813 177.557 175.900 -0.260 0.000 1.217 307 Y CA 0.414 58.373 58.100 -0.235 0.000 1.506 307 Y CB -0.074 38.269 38.460 -0.196 0.000 1.268 307 Y HN 0.530 nan 8.280 nan 0.000 0.561 308 I N -0.743 119.675 120.570 -0.252 0.000 4.497 308 I HA -0.537 3.639 4.170 0.010 0.000 0.059 308 I C 1.719 177.797 176.117 -0.065 0.000 0.607 308 I CA 2.081 63.205 61.300 -0.293 0.000 0.958 308 I CB -1.263 36.507 38.000 -0.383 0.000 0.864 308 I HN 0.750 nan 8.210 nan 0.000 0.166 309 T N -0.448 114.070 114.554 -0.061 0.000 3.060 309 T HA 0.418 4.774 4.350 0.010 0.000 0.249 309 T C 0.982 175.662 174.700 -0.033 0.000 1.079 309 T CA 0.429 62.522 62.100 -0.011 0.000 1.013 309 T CB -0.211 68.652 68.868 -0.010 0.000 0.975 309 T HN 0.681 nan 8.240 nan 0.000 0.518 313 A N -0.058 122.666 122.820 -0.161 0.000 1.933 313 A HA 0.086 4.412 4.320 0.010 0.000 0.218 313 A C 0.737 177.985 177.584 -0.559 0.000 1.175 313 A CA 1.624 53.447 52.037 -0.357 0.000 0.628 313 A CB -0.444 18.295 19.000 -0.434 0.000 0.814 313 A HN 0.520 nan 8.150 nan 0.000 0.444 314 F N 0.993 120.753 119.950 -0.317 0.000 2.848 314 F HA 0.284 4.817 4.527 0.009 0.000 0.321 314 F C 0.630 176.221 175.800 -0.348 0.000 1.281 314 F CA 0.070 57.689 58.000 -0.635 0.000 1.209 314 F CB 0.515 39.051 39.000 -0.773 0.000 1.152 314 F HN 0.104 nan 8.300 nan 0.000 0.521 315 T N -3.202 111.306 114.554 -0.076 0.000 2.893 315 T HA 0.551 4.907 4.350 0.010 0.000 0.291 315 T C -0.844 173.741 174.700 -0.191 0.000 1.028 315 T CA -0.752 61.308 62.100 -0.067 0.000 0.995 315 T CB 2.085 70.942 68.868 -0.018 0.000 1.051 315 T HN 0.085 nan 8.240 nan 0.000 0.470 316 H N 0.740 119.802 119.070 -0.013 0.000 2.622 316 H HA 0.575 5.137 4.556 0.010 0.000 0.363 316 H C -0.573 174.725 175.328 -0.049 0.000 1.151 316 H CA -0.891 55.093 56.048 -0.107 0.000 1.184 316 H CB 2.160 31.693 29.762 -0.381 0.000 1.643 316 H HN 0.536 nan 8.280 nan 0.000 0.531 317 K N 1.189 121.673 120.400 0.139 0.000 2.276 317 K HA 0.501 4.827 4.320 0.010 0.000 0.285 317 K C -0.652 176.027 176.600 0.133 0.000 1.062 317 K CA -0.400 55.964 56.287 0.128 0.000 0.918 317 K CB 0.495 33.075 32.500 0.135 0.000 1.055 317 K HN 0.717 nan 8.250 nan 0.000 0.477 318 A N 3.016 125.920 122.820 0.139 0.000 2.306 318 A HA 0.845 5.171 4.320 0.010 0.000 0.330 318 A C 0.274 177.901 177.584 0.073 0.000 1.146 318 A CA 0.236 52.351 52.037 0.130 0.000 0.827 318 A CB 0.617 19.720 19.000 0.172 0.000 1.178 318 A HN 0.950 nan 8.150 nan 0.000 0.490 319 G N -0.160 108.661 108.800 0.035 0.000 2.396 319 G HA2 0.132 4.098 3.960 0.010 0.000 0.254 319 G HA3 0.132 4.098 3.960 0.010 0.000 0.254 319 G C 0.446 175.309 174.900 -0.062 0.000 1.248 319 G CA 0.354 45.435 45.100 -0.032 0.000 1.033 319 G HN 1.972 nan 8.290 nan 0.000 0.502 320 I N -2.177 118.298 120.570 -0.157 0.000 2.567 320 I HA 0.073 4.249 4.170 0.010 0.000 0.257 320 I C 1.915 177.993 176.117 -0.066 0.000 1.184 320 I CA 2.396 63.619 61.300 -0.129 0.000 1.451 320 I CB -0.734 37.177 38.000 -0.149 0.000 1.089 320 I HN 0.591 nan 8.210 nan 0.000 0.441 321 H N 1.119 120.200 119.070 0.018 0.000 2.462 321 H HA 0.197 4.759 4.556 0.010 0.000 0.292 321 H C 2.348 177.689 175.328 0.022 0.000 1.049 321 H CA 0.646 56.704 56.048 0.017 0.000 1.334 321 H CB 0.042 29.813 29.762 0.015 0.000 1.404 321 H HN 0.505 nan 8.280 nan 0.000 0.544 322 A N 1.147 124.042 122.820 0.124 0.000 2.121 322 A HA -0.107 4.219 4.320 0.010 0.000 0.218 322 A C 1.771 179.395 177.584 0.067 0.000 1.154 322 A CA 0.921 53.011 52.037 0.088 0.000 0.679 322 A CB -0.045 18.997 19.000 0.069 0.000 0.795 322 A HN 0.140 nan 8.150 nan 0.000 0.458 323 K N 0.135 120.569 120.400 0.058 0.000 2.551 323 K HA 0.194 4.520 4.320 0.010 0.000 0.192 323 K C 1.532 178.160 176.600 0.046 0.000 1.027 323 K CA 0.717 57.030 56.287 0.043 0.000 1.059 323 K CB -0.325 32.192 32.500 0.029 0.000 0.831 323 K HN 0.467 nan 8.250 nan 0.000 0.508 324 A N 1.259 124.113 122.820 0.057 0.000 2.167 324 A HA 0.051 4.377 4.320 0.010 0.000 0.214 324 A C 1.209 178.811 177.584 0.029 0.000 1.151 324 A CA 0.340 52.402 52.037 0.041 0.000 0.735 324 A CB -0.356 18.669 19.000 0.040 0.000 0.802 324 A HN 0.392 nan 8.150 nan 0.000 0.467 325 I N -5.895 114.700 120.570 0.042 0.000 3.108 325 I HA 0.469 4.645 4.170 0.010 0.000 0.312 325 I C 0.695 176.850 176.117 0.063 0.000 1.095 325 I CA -0.937 60.393 61.300 0.049 0.000 1.000 325 I CB 1.427 39.470 38.000 0.071 0.000 1.229 325 I HN -0.064 nan 8.210 nan 0.000 0.454 326 L N 1.764 123.033 121.223 0.077 0.000 2.145 326 L HA 0.307 4.653 4.340 0.010 0.000 0.201 326 L C 1.554 178.463 176.870 0.066 0.000 1.075 326 L CA 0.846 55.725 54.840 0.064 0.000 0.773 326 L CB -0.349 41.744 42.059 0.057 0.000 0.936 326 L HN 0.821 nan 8.230 nan 0.000 0.451 327 A N 0.223 123.109 122.820 0.109 0.000 2.287 327 A HA 0.235 4.561 4.320 0.010 0.000 0.273 327 A C -0.082 177.495 177.584 -0.011 0.000 1.091 327 A CA -0.579 51.474 52.037 0.025 0.000 0.817 327 A CB 0.071 19.041 19.000 -0.050 0.000 1.069 327 A HN 0.265 nan 8.150 nan 0.000 0.492 328 N N 1.384 120.035 118.700 -0.082 0.000 2.357 328 N HA 0.018 4.764 4.740 0.010 0.000 0.257 328 N C -1.850 173.552 175.510 -0.179 0.000 1.250 328 N CA -0.657 52.333 53.050 -0.100 0.000 0.862 328 N CB 0.347 38.768 38.487 -0.109 0.000 1.066 328 N HN 0.284 nan 8.380 nan 0.000 0.468 329 P HA -0.180 nan 4.420 nan 0.000 0.217 329 P C 1.313 178.208 177.300 -0.675 0.000 1.148 329 P CA 1.462 64.382 63.100 -0.301 0.000 0.834 329 P CB 0.094 31.596 31.700 -0.330 0.000 0.783 330 S N -2.165 113.188 115.700 -0.580 0.000 2.547 330 S HA -0.097 4.379 4.470 0.010 0.000 0.235 330 S C 1.597 175.983 174.600 -0.357 0.000 0.980 330 S CA 1.399 59.315 58.200 -0.473 0.000 0.941 330 S CB -1.734 61.385 63.200 -0.135 0.000 0.763 330 S HN 0.136 nan 8.310 nan 0.000 0.532 331 T N 0.744 115.011 114.554 -0.479 0.000 2.881 331 T HA -0.049 4.307 4.350 0.010 0.000 0.270 331 T C -0.314 174.009 174.700 -0.628 0.000 1.068 331 T CA 1.057 62.781 62.100 -0.627 0.000 1.131 331 T CB -0.466 67.816 68.868 -0.977 0.000 0.871 331 T HN 0.622 nan 8.240 nan 0.000 0.479 332 Y N 1.602 121.842 120.300 -0.100 0.000 2.854 332 Y HA 0.476 5.032 4.550 0.010 0.000 0.330 332 Y C 0.274 176.168 175.900 -0.011 0.000 1.037 332 Y CA -1.516 56.565 58.100 -0.031 0.000 1.263 332 Y CB 0.120 38.570 38.460 -0.017 0.000 1.120 332 Y HN 0.162 nan 8.280 nan 0.000 0.532 333 E N 2.273 122.541 120.200 0.112 0.000 3.935 333 E HA 0.117 4.473 4.350 0.010 0.000 0.226 333 E C 0.657 177.428 176.600 0.284 0.000 1.220 333 E CA -0.041 56.445 56.400 0.145 0.000 1.226 333 E CB 0.627 30.326 29.700 -0.001 0.000 1.237 333 E HN 0.568 nan 8.360 nan 0.000 0.417 334 I N 0.781 121.510 120.570 0.265 0.000 2.335 334 I HA -0.176 4.000 4.170 0.010 0.000 0.251 334 I C 0.364 176.729 176.117 0.414 0.000 1.129 334 I CA 1.509 62.973 61.300 0.273 0.000 1.402 334 I CB 0.243 38.361 38.000 0.196 0.000 1.069 334 I HN 0.277 nan 8.210 nan 0.000 0.424 335 L N 1.154 122.632 121.223 0.425 0.000 2.295 335 L HA 0.288 4.634 4.340 0.010 0.000 0.285 335 L C 0.151 177.480 176.870 0.765 0.000 1.035 335 L CA -0.545 54.617 54.840 0.537 0.000 0.806 335 L CB 0.988 43.122 42.059 0.125 0.000 1.214 335 L HN -0.048 nan 8.230 nan 0.000 0.426 336 K N 5.081 125.922 120.400 0.735 0.000 2.234 336 K HA 0.310 4.636 4.320 0.010 0.000 0.277 336 K C -1.920 174.904 176.600 0.373 0.000 1.038 336 K CA -1.581 55.037 56.287 0.552 0.000 0.888 336 K CB 1.717 34.468 32.500 0.418 0.000 1.091 336 K HN 0.148 nan 8.250 nan 0.000 0.467 337 P HA -0.165 nan 4.420 nan 0.000 0.215 337 P C 0.092 177.271 177.300 -0.202 0.000 1.153 337 P CA 1.287 64.024 63.100 -0.604 0.000 0.853 337 P CB 0.262 31.572 31.700 -0.649 0.000 0.788 338 E N -0.530 119.634 120.200 -0.060 0.000 2.204 338 E HA -0.167 4.189 4.350 0.010 0.000 0.195 338 E C 1.570 178.135 176.600 -0.059 0.000 0.990 338 E CA 1.055 57.432 56.400 -0.037 0.000 0.821 338 E CB -0.814 28.888 29.700 0.004 0.000 0.750 338 E HN 0.300 nan 8.360 nan 0.000 0.477 339 D N -0.642 119.713 120.400 -0.076 0.000 2.264 339 D HA -0.099 4.547 4.640 0.010 0.000 0.208 339 D C 0.484 176.462 176.300 -0.536 0.000 0.966 339 D CA 0.837 54.661 54.000 -0.293 0.000 0.864 339 D CB 0.041 40.663 40.800 -0.296 0.000 0.933 339 D HN 0.256 nan 8.370 nan 0.000 0.499 340 F N -0.101 119.797 119.950 -0.088 0.000 2.654 340 F HA 0.383 4.916 4.527 0.010 0.000 0.303 340 F C 1.461 177.213 175.800 -0.080 0.000 1.099 340 F CA -0.052 57.903 58.000 -0.077 0.000 1.270 340 F CB 0.528 39.486 39.000 -0.071 0.000 1.024 340 F HN -0.114 nan 8.300 nan 0.000 0.548 344 R N -0.590 119.868 120.500 -0.070 0.000 2.829 344 R HA 0.506 4.851 4.340 0.010 0.000 0.283 344 R C -1.986 174.333 176.300 0.031 0.000 1.013 344 R CA -0.974 55.159 56.100 0.056 0.000 0.848 344 R CB -0.203 30.173 30.300 0.127 0.000 1.291 344 R HN 0.067 nan 8.270 nan 0.000 0.496 345 Y N 0.537 120.920 120.300 0.139 0.000 2.425 345 Y HA 0.256 4.812 4.550 0.010 0.000 0.331 345 Y C 0.563 176.560 175.900 0.162 0.000 1.157 345 Y CA -0.055 58.118 58.100 0.121 0.000 1.372 345 Y CB 1.287 39.762 38.460 0.025 0.000 1.253 345 Y HN 0.238 nan 8.280 nan 0.000 0.536 346 V N 4.691 124.722 119.914 0.195 0.000 2.461 346 V HA 0.079 4.205 4.120 0.010 0.000 0.275 346 V C 0.019 176.227 176.094 0.189 0.000 1.047 346 V CA -0.708 61.709 62.300 0.195 0.000 0.955 346 V CB 0.064 31.948 31.823 0.101 0.000 0.988 346 V HN 0.687 nan 8.190 nan 0.000 0.471 347 H N 3.897 123.065 119.070 0.163 0.000 2.761 347 H HA 0.295 4.857 4.556 0.010 0.000 0.284 347 H C -0.562 174.834 175.328 0.113 0.000 1.105 347 H CA -0.471 55.679 56.048 0.170 0.000 1.352 347 H CB 1.462 31.316 29.762 0.154 0.000 1.423 347 H HN 0.401 nan 8.280 nan 0.000 0.464 348 V N 3.579 123.590 119.914 0.162 0.000 2.385 348 V HA 0.126 4.252 4.120 0.010 0.000 0.269 348 V C 1.238 177.398 176.094 0.111 0.000 1.043 348 V CA 0.042 62.411 62.300 0.115 0.000 0.906 348 V CB 1.295 33.166 31.823 0.080 0.000 0.995 348 V HN 0.995 nan 8.190 nan 0.000 0.467 349 G N 2.772 111.626 108.800 0.090 0.000 2.762 349 G HA2 0.566 4.532 3.960 0.010 0.000 0.209 349 G HA3 0.566 4.532 3.960 0.010 0.000 0.209 349 G C 0.473 175.400 174.900 0.046 0.000 1.134 349 G CA 0.880 46.019 45.100 0.066 0.000 0.781 349 G HN 0.965 nan 8.290 nan 0.000 0.528 350 S N -0.662 115.066 115.700 0.045 0.000 2.588 350 S HA 0.680 5.156 4.470 0.010 0.000 0.269 350 S C -0.461 174.155 174.600 0.027 0.000 1.157 350 S CA -0.778 57.441 58.200 0.032 0.000 0.824 350 S CB 1.073 64.285 63.200 0.020 0.000 1.126 350 S HN 0.229 nan 8.310 nan 0.000 0.464 351 R N 1.301 121.810 120.500 0.016 0.000 2.458 351 R HA 0.268 4.614 4.340 0.010 0.000 0.303 351 R C -0.978 175.318 176.300 -0.007 0.000 1.013 351 R CA -0.084 56.016 56.100 0.000 0.000 1.026 351 R CB -0.460 29.833 30.300 -0.012 0.000 0.948 351 R HN 0.596 nan 8.270 nan 0.000 0.417 352 L N 5.543 126.760 121.223 -0.010 0.000 2.363 352 L HA 0.144 4.490 4.340 0.010 0.000 0.286 352 L C 0.474 177.317 176.870 -0.044 0.000 1.106 352 L CA -0.056 54.775 54.840 -0.015 0.000 0.859 352 L CB 0.853 42.909 42.059 -0.005 0.000 1.223 352 L HN 0.728 nan 8.230 nan 0.000 0.446 353 T N 0.013 114.533 114.554 -0.056 0.000 2.888 353 T HA 0.825 5.181 4.350 0.010 0.000 0.284 353 T C 0.543 175.150 174.700 -0.155 0.000 1.017 353 T CA 0.119 62.158 62.100 -0.102 0.000 1.022 353 T CB 2.186 71.000 68.868 -0.091 0.000 1.013 353 T HN 0.820 nan 8.240 nan 0.000 0.465 354 G N 2.079 110.711 108.800 -0.280 0.000 2.498 354 G HA2 -0.261 3.705 3.960 0.010 0.000 0.251 354 G HA3 -0.261 3.705 3.960 0.010 0.000 0.251 354 G C 0.306 174.881 174.900 -0.542 0.000 1.170 354 G CA 0.230 44.995 45.100 -0.558 0.000 0.944 354 G HN 0.872 nan 8.290 nan 0.000 0.567 355 W N 1.493 122.786 121.300 -0.011 0.000 2.584 355 W HA 0.180 4.841 4.660 0.002 0.000 0.264 355 W C 2.525 179.033 176.519 -0.018 0.000 1.264 355 W CA 0.498 57.832 57.345 -0.017 0.000 1.306 355 W CB -0.218 29.231 29.460 -0.018 0.000 1.110 355 W HN 0.412 nan 8.180 nan 0.000 0.606 356 N N 1.028 119.797 118.700 0.114 0.000 2.120 356 N HA -0.156 4.589 4.740 0.010 0.000 0.188 356 N C 1.899 177.428 175.510 0.032 0.000 1.024 356 N CA 1.686 54.776 53.050 0.067 0.000 0.852 356 N CB -0.529 37.981 38.487 0.039 0.000 1.003 356 N HN 0.191 nan 8.380 nan 0.000 0.424 357 A N 2.050 124.864 122.820 -0.010 0.000 1.877 357 A HA -0.100 4.226 4.320 0.010 0.000 0.216 357 A C 2.182 179.765 177.584 -0.002 0.000 1.186 357 A CA 0.949 52.973 52.037 -0.022 0.000 0.620 357 A CB -0.405 18.555 19.000 -0.066 0.000 0.822 357 A HN 0.081 nan 8.150 nan 0.000 0.443 358 I N 0.213 120.791 120.570 0.014 0.000 2.142 358 I HA -0.226 3.950 4.170 0.010 0.000 0.240 358 I C 2.422 178.559 176.117 0.033 0.000 1.078 358 I CA 2.018 63.343 61.300 0.041 0.000 1.343 358 I CB -1.235 36.838 38.000 0.122 0.000 1.046 358 I HN 0.471 nan 8.210 nan 0.000 0.405 359 K N 0.677 121.110 120.400 0.055 0.000 2.063 359 K HA -0.221 4.105 4.320 0.010 0.000 0.208 359 K C 2.423 179.026 176.600 0.005 0.000 1.048 359 K CA 2.031 58.333 56.287 0.025 0.000 0.928 359 K CB -0.058 32.468 32.500 0.045 0.000 0.713 359 K HN 0.180 nan 8.250 nan 0.000 0.442 360 S N 0.373 116.083 115.700 0.016 0.000 2.348 360 S HA -0.184 4.292 4.470 0.010 0.000 0.221 360 S C 2.110 176.712 174.600 0.002 0.000 1.033 360 S CA 1.528 59.736 58.200 0.015 0.000 1.010 360 S CB -0.314 62.901 63.200 0.025 0.000 0.891 360 S HN 0.380 nan 8.310 nan 0.000 0.442 361 R N 1.501 122.002 120.500 0.001 0.000 2.073 361 R HA 0.177 4.523 4.340 0.010 0.000 0.234 361 R C 2.341 178.629 176.300 -0.020 0.000 1.134 361 R CA 1.913 58.010 56.100 -0.004 0.000 0.952 361 R CB -1.378 28.924 30.300 0.003 0.000 0.850 361 R HN 0.424 nan 8.270 nan 0.000 0.433 362 A N 0.525 123.327 122.820 -0.030 0.000 1.940 362 A HA -0.192 4.134 4.320 0.010 0.000 0.219 362 A C 1.982 179.510 177.584 -0.095 0.000 1.176 362 A CA 1.893 53.894 52.037 -0.061 0.000 0.631 362 A CB -0.488 18.462 19.000 -0.084 0.000 0.814 362 A HN 0.568 nan 8.150 nan 0.000 0.446 363 E N -1.132 119.018 120.200 -0.083 0.000 2.158 363 E HA -0.167 4.189 4.350 0.010 0.000 0.191 363 E C 2.216 178.768 176.600 -0.079 0.000 0.982 363 E CA 0.847 57.185 56.400 -0.103 0.000 0.823 363 E CB -0.127 29.533 29.700 -0.068 0.000 0.766 363 E HN 0.806 nan 8.360 nan 0.000 0.468 364 Q N 0.494 120.263 119.800 -0.053 0.000 2.124 364 Q HA -0.169 4.177 4.340 0.010 0.000 0.202 364 Q C 1.677 177.631 176.000 -0.077 0.000 0.977 364 Q CA 0.919 56.688 55.803 -0.058 0.000 0.850 364 Q CB 0.171 28.884 28.738 -0.042 0.000 0.901 364 Q HN 0.171 nan 8.270 nan 0.000 0.429 365 L N 1.408 122.595 121.223 -0.059 0.000 2.552 365 L HA 0.023 4.368 4.340 0.010 0.000 0.227 365 L C 0.120 176.967 176.870 -0.038 0.000 1.146 365 L CA 0.924 55.740 54.840 -0.040 0.000 0.858 365 L CB -0.588 41.462 42.059 -0.014 0.000 0.969 365 L HN 0.325 nan 8.230 nan 0.000 0.451 366 N N -0.118 118.533 118.700 -0.082 0.000 2.747 366 N HA -0.208 4.538 4.740 0.010 0.000 0.249 366 N C -0.263 175.170 175.510 -0.127 0.000 1.107 366 N CA 0.534 53.521 53.050 -0.105 0.000 0.707 366 N CB -1.552 36.950 38.487 0.024 0.000 1.054 366 N HN 0.274 nan 8.380 nan 0.000 0.555 367 L N 0.682 121.807 121.223 -0.163 0.000 2.349 367 L HA 0.253 4.598 4.340 0.010 0.000 0.275 367 L C 0.467 177.178 176.870 -0.266 0.000 1.115 367 L CA -0.256 54.529 54.840 -0.092 0.000 0.820 367 L CB 0.505 42.531 42.059 -0.055 0.000 1.135 367 L HN 0.066 nan 8.230 nan 0.000 0.445 368 H N 3.410 122.484 119.070 0.006 0.000 2.623 368 H HA 0.533 5.095 4.556 0.010 0.000 0.299 368 H C -0.325 174.986 175.328 -0.028 0.000 1.052 368 H CA -0.262 55.782 56.048 -0.007 0.000 1.231 368 H CB 0.952 30.718 29.762 0.007 0.000 1.389 368 H HN 0.386 nan 8.280 nan 0.000 0.469 374 A N 1.163 123.910 122.820 -0.122 0.000 2.206 374 A HA 0.069 4.395 4.320 0.010 0.000 0.211 374 A C 1.902 179.393 177.584 -0.154 0.000 1.158 374 A CA 1.574 53.526 52.037 -0.141 0.000 0.761 374 A CB -0.385 18.530 19.000 -0.143 0.000 0.801 374 A HN 0.254 nan 8.150 nan 0.000 0.473 375 K N 0.168 120.505 120.400 -0.105 0.000 2.323 375 K HA 0.127 4.453 4.320 0.010 0.000 0.197 375 K C 1.547 178.124 176.600 -0.038 0.000 1.043 375 K CA 1.054 57.284 56.287 -0.095 0.000 0.997 375 K CB -0.382 32.077 32.500 -0.068 0.000 0.807 375 K HN 0.695 nan 8.250 nan 0.000 0.497 376 E N 0.150 120.354 120.200 0.008 0.000 2.122 376 E HA 0.125 4.480 4.350 0.010 0.000 0.190 376 E C 1.792 178.454 176.600 0.103 0.000 0.977 376 E CA 0.642 57.084 56.400 0.070 0.000 0.820 376 E CB 0.024 29.804 29.700 0.134 0.000 0.770 376 E HN 0.386 nan 8.360 nan 0.000 0.462 377 L N 0.521 121.797 121.223 0.088 0.000 2.478 377 L HA -0.028 4.318 4.340 0.010 0.000 0.223 377 L C 2.572 179.585 176.870 0.239 0.000 1.140 377 L CA 1.187 56.118 54.840 0.153 0.000 0.842 377 L CB -0.259 41.853 42.059 0.088 0.000 0.953 377 L HN 0.314 nan 8.230 nan 0.000 0.452 378 T N -1.564 113.024 114.554 0.056 0.000 3.054 378 T HA 0.156 4.512 4.350 0.010 0.000 0.259 378 T C 1.732 176.513 174.700 0.135 0.000 1.092 378 T CA 1.269 63.351 62.100 -0.030 0.000 1.121 378 T CB -0.243 68.373 68.868 -0.420 0.000 0.912 378 T HN 0.145 nan 8.240 nan 0.000 0.489 379 V N 0.396 120.365 119.914 0.092 0.000 3.406 379 V HA 0.244 4.370 4.120 0.010 0.000 0.263 379 V C 2.427 178.583 176.094 0.103 0.000 1.172 379 V CA 0.867 63.217 62.300 0.083 0.000 1.140 379 V CB -0.315 31.538 31.823 0.050 0.000 0.784 379 V HN 0.454 nan 8.190 nan 0.000 0.467 380 R N -0.426 120.154 120.500 0.132 0.000 2.254 380 R HA 0.268 4.614 4.340 0.010 0.000 0.193 380 R C 1.696 178.062 176.300 0.110 0.000 0.929 380 R CA 0.521 56.688 56.100 0.111 0.000 1.038 380 R CB 0.328 30.694 30.300 0.110 0.000 1.009 380 R HN 0.558 nan 8.270 nan 0.000 0.512 381 I N 1.223 121.889 120.570 0.160 0.000 2.852 381 I HA -0.046 4.130 4.170 0.010 0.000 0.264 381 I C 2.596 178.773 176.117 0.099 0.000 1.179 381 I CA 0.934 62.292 61.300 0.097 0.000 1.480 381 I CB -0.912 37.096 38.000 0.013 0.000 1.111 381 I HN 0.075 nan 8.210 nan 0.000 0.441 382 K N 1.811 122.307 120.400 0.161 0.000 2.283 382 K HA -0.074 4.252 4.320 0.010 0.000 0.202 382 K C 1.848 178.491 176.600 0.072 0.000 1.048 382 K CA 1.012 57.371 56.287 0.119 0.000 0.948 382 K CB -0.618 31.958 32.500 0.127 0.000 0.742 382 K HN 0.411 nan 8.250 nan 0.000 0.458 383 K N -0.579 119.861 120.400 0.066 0.000 2.374 383 K HA 0.307 4.633 4.320 0.010 0.000 0.196 383 K C 0.263 176.883 176.600 0.033 0.000 1.023 383 K CA 0.035 56.349 56.287 0.045 0.000 1.103 383 K CB 0.306 32.833 32.500 0.045 0.000 0.848 383 K HN 0.233 nan 8.250 nan 0.000 0.528 384 L N 1.170 122.410 121.223 0.029 0.000 3.168 384 L HA 0.290 4.636 4.340 0.010 0.000 0.277 384 L C 0.076 176.944 176.870 -0.003 0.000 1.308 384 L CA -0.464 54.382 54.840 0.010 0.000 0.976 384 L CB 0.740 42.801 42.059 0.004 0.000 1.383 384 L HN 0.026 nan 8.230 nan 0.000 0.572 388 R N 0.327 120.826 120.500 -0.002 0.000 2.716 388 R HA 0.723 5.069 4.340 0.010 0.000 0.271 388 R C 0.252 176.543 176.300 -0.015 0.000 1.028 388 R CA 0.438 56.534 56.100 -0.007 0.000 0.883 388 R CB -0.300 29.996 30.300 -0.005 0.000 1.250 388 R HN 1.608 nan 8.270 nan 0.000 0.465 389 T N -0.422 114.121 114.554 -0.018 0.000 2.871 389 T HA 0.516 4.872 4.350 0.010 0.000 0.296 389 T C 0.814 175.494 174.700 -0.034 0.000 0.998 389 T CA 0.410 62.493 62.100 -0.028 0.000 1.162 389 T CB -0.510 68.342 68.868 -0.027 0.000 0.947 389 T HN 1.895 nan 8.240 nan 0.000 0.536 390 L N 1.859 123.054 121.223 -0.047 0.000 2.334 390 L HA 0.992 5.338 4.340 0.010 0.000 0.277 390 L C 0.478 177.310 176.870 -0.064 0.000 1.075 390 L CA -0.834 53.972 54.840 -0.057 0.000 0.804 390 L CB 0.156 42.168 42.059 -0.078 0.000 1.174 390 L HN 1.513 nan 8.230 nan 0.000 0.438 394 D N 0.444 120.844 120.400 0.001 0.000 2.277 394 D HA 0.018 4.664 4.640 0.010 0.000 0.208 394 D C 2.506 178.810 176.300 0.006 0.000 0.962 394 D CA 1.030 55.032 54.000 0.003 0.000 0.865 394 D CB 0.670 41.463 40.800 -0.011 0.000 0.939 394 D HN 0.434 nan 8.370 nan 0.000 0.510 395 V N 1.620 121.532 119.914 -0.004 0.000 2.252 395 V HA -0.256 3.870 4.120 0.010 0.000 0.249 395 V C 2.098 178.209 176.094 0.027 0.000 1.056 395 V CA 1.866 64.168 62.300 0.003 0.000 1.022 395 V CB -0.356 31.462 31.823 -0.008 0.000 0.641 395 V HN 0.070 nan 8.190 nan 0.000 0.445 396 D N -0.868 119.549 120.400 0.028 0.000 2.178 396 D HA -0.139 4.506 4.640 0.010 0.000 0.202 396 D C 2.341 178.667 176.300 0.044 0.000 0.974 396 D CA 0.947 54.969 54.000 0.037 0.000 0.841 396 D CB -0.177 40.642 40.800 0.032 0.000 0.953 396 D HN 0.175 nan 8.370 nan 0.000 0.478 397 R N 0.583 121.106 120.500 0.039 0.000 2.073 397 R HA -0.105 4.241 4.340 0.010 0.000 0.234 397 R C 2.248 178.579 176.300 0.052 0.000 1.134 397 R CA 1.296 57.419 56.100 0.039 0.000 0.952 397 R CB -0.697 29.622 30.300 0.032 0.000 0.850 397 R HN 0.223 nan 8.270 nan 0.000 0.433 398 V N -1.587 118.367 119.914 0.066 0.000 2.809 398 V HA 0.015 4.141 4.120 0.010 0.000 0.256 398 V C 1.806 178.011 176.094 0.185 0.000 1.080 398 V CA 1.366 63.730 62.300 0.106 0.000 1.102 398 V CB -0.487 31.400 31.823 0.107 0.000 0.705 398 V HN 0.204 nan 8.190 nan 0.000 0.475 399 L N -0.302 121.017 121.223 0.161 0.000 2.554 399 L HA 0.173 4.519 4.340 0.010 0.000 0.226 399 L C 2.736 179.724 176.870 0.197 0.000 1.137 399 L CA 0.665 55.653 54.840 0.247 0.000 0.863 399 L CB -0.472 41.664 42.059 0.129 0.000 0.985 399 L HN 0.296 nan 8.230 nan 0.000 0.451 400 R N 0.946 121.491 120.500 0.075 0.000 2.091 400 R HA -0.229 4.117 4.340 0.010 0.000 0.238 400 R C 2.023 178.258 176.300 -0.108 0.000 1.136 400 R CA 1.563 57.666 56.100 0.005 0.000 0.959 400 R CB -0.095 30.207 30.300 0.003 0.000 0.856 400 R HN 0.329 nan 8.270 nan 0.000 0.437 401 E N -0.450 119.601 120.200 -0.250 0.000 2.501 401 E HA -0.168 4.188 4.350 0.010 0.000 0.203 401 E C -0.798 175.251 176.600 -0.919 0.000 1.072 401 E CA 0.635 56.698 56.400 -0.562 0.000 0.885 401 E CB 0.119 29.401 29.700 -0.697 0.000 0.813 401 E HN 0.295 nan 8.360 nan 0.000 0.556 402 Y N -0.348 119.770 120.300 -0.302 0.000 2.429 402 Y HA 0.356 4.910 4.550 0.008 0.000 0.342 402 Y C 0.087 175.772 175.900 -0.359 0.000 1.004 402 Y CA -1.051 56.832 58.100 -0.361 0.000 1.075 402 Y CB 1.292 39.667 38.460 -0.140 0.000 1.214 402 Y HN -0.036 nan 8.280 nan 0.000 0.455 403 H N 0.600 119.779 119.070 0.182 0.000 2.569 403 H HA 0.742 5.305 4.556 0.011 0.000 0.357 403 H C -0.285 175.114 175.328 0.118 0.000 1.153 403 H CA -1.035 55.081 56.048 0.113 0.000 1.193 403 H CB 1.738 31.547 29.762 0.078 0.000 1.602 403 H HN 0.848 nan 8.280 nan 0.000 0.523 404 A N 0.000 122.956 122.820 0.226 0.000 2.254 404 A HA 0.000 4.326 4.320 0.010 0.000 0.244 404 A CA 0.000 52.141 52.037 0.173 0.000 0.836 404 A CB 0.000 19.073 19.000 0.122 0.000 0.831 404 A HN 0.000 nan 8.150 nan 0.000 0.486