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 2jka_1_A DATA FIRST_RESID 22 DATA SEQUENCE QQKLTSPDNN LVMTFQVDSK GAPTYELTYK NKVVIKPSTL GLELKKEXXX DATA SEQUENCE XXXXXXXXXX XXXXLDSKTN LYDGFEVKDT QTATFDETWQ PVWGEEKEIR DATA SEQUENCE NHYNELAVTL YQPMNDRSIV IRFRLFNDGL GFRYEFPQQK SLNYFVIKEE DATA SEQUENCE HSQFGMNGDH IAFWIPGDYD TQEYDYTISR LSEIRGLMKE AITPNSSQTP DATA SEQUENCE FSQTGVQTAL MMKTDDGLYI NLHEAALVDY SCMHLNLDDK NMVFESWLTP DATA SEQUENCE DAKGDKGYMQ TPCNTPWRTI IVSDDARNIL ASRITLNLNE PCKIADAASW DATA SEQUENCE VKPVKYIGVW WDMITGKGSW AYTDELTSVK LGETDYSKTK PNGKHSANTA DATA SEQUENCE NVKRYIDFAA AHGFDAVLVE GWNEGWEDWF GNSKDYVFDF VTPYPDFDVK DATA SEQUENCE EIHRYAARKG IKMMMHHETS ASVRNYERHM DKAYQFMADN GYNSVKSGYV DATA SEQUENCE GNIIPRGEHH YGQWMNNHYL YAVKKAADYK IMVNAHEATR PTGICRTYPN DATA SEQUENCE LIGNESARGT EYESFGGNKV YHTTILPFTR LVGGPMDYTP GIFETHCNKM DATA SEQUENCE NPANNSQVRS TIARQLALYV TMYSPLQMAA DIPENYERFM DAFQFIKDVA DATA SEQUENCE LDWDETNYLE AEPGEYITIA RKAKDTDDWY VGCTAGENGH TSKLVFDFLT DATA SEQUENCE PGKQYIATVY ADAKDADWKE NPQAYTIKKG ILTNKSKLNL HAANGGGYAI DATA SEQUENCE SIKEV 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 22 Q HA 0.000 nan 4.340 nan 0.000 0.214 22 Q C 0.000 176.037 176.000 0.062 0.000 1.003 22 Q CA 0.000 55.816 55.803 0.021 0.000 1.022 22 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 23 Q N 2.147 122.012 119.800 0.109 0.000 2.301 23 Q HA 0.585 4.925 4.340 0.000 0.000 0.267 23 Q C -1.329 174.696 176.000 0.042 0.000 1.035 23 Q CA -0.712 55.143 55.803 0.087 0.000 0.856 23 Q CB 2.427 31.233 28.738 0.114 0.000 1.337 23 Q HN 0.446 nan 8.270 nan 0.000 0.450 24 K N 1.046 121.455 120.400 0.015 0.000 2.371 24 K HA 0.607 4.927 4.320 0.000 0.000 0.251 24 K C -1.546 175.047 176.600 -0.012 0.000 0.934 24 K CA -0.538 55.748 56.287 -0.002 0.000 0.798 24 K CB 1.629 34.133 32.500 0.006 0.000 1.204 24 K HN 0.350 nan 8.250 nan 0.000 0.427 25 L N 1.250 122.461 121.223 -0.020 0.000 2.408 25 L HA 0.634 4.974 4.340 0.000 0.000 0.268 25 L C -1.344 175.534 176.870 0.013 0.000 0.986 25 L CA 0.117 54.952 54.840 -0.009 0.000 0.820 25 L CB 2.464 44.505 42.059 -0.030 0.000 1.303 25 L HN 0.651 nan 8.230 nan 0.000 0.411 26 T N 1.789 116.354 114.554 0.019 0.000 2.887 26 T HA 0.541 4.891 4.350 0.000 0.000 0.288 26 T C -0.335 174.378 174.700 0.022 0.000 1.021 26 T CA -0.440 61.676 62.100 0.026 0.000 1.000 26 T CB 1.507 70.386 68.868 0.017 0.000 1.034 26 T HN 0.779 nan 8.240 nan 0.000 0.467 27 S N 2.343 118.065 115.700 0.037 0.000 2.584 27 S HA 0.168 4.638 4.470 0.000 0.000 0.270 27 S C -1.812 172.776 174.600 -0.021 0.000 1.346 27 S CA -0.880 57.331 58.200 0.020 0.000 1.018 27 S CB 0.348 63.592 63.200 0.074 0.000 0.899 27 S HN 0.350 nan 8.310 nan 0.000 0.542 28 P HA -0.168 nan 4.420 nan 0.000 0.216 28 P C 0.981 178.279 177.300 -0.003 0.000 1.150 28 P CA 1.707 64.752 63.100 -0.091 0.000 0.843 28 P CB -0.146 31.366 31.700 -0.315 0.000 0.787 29 D N -2.168 118.241 120.400 0.014 0.000 2.347 29 D HA -0.088 4.552 4.640 0.000 0.000 0.215 29 D C 0.500 176.814 176.300 0.022 0.000 0.976 29 D CA 0.503 54.525 54.000 0.037 0.000 0.884 29 D CB -1.142 39.691 40.800 0.055 0.000 0.915 29 D HN 0.127 nan 8.370 nan 0.000 0.526 30 N N -1.281 117.430 118.700 0.018 0.000 2.980 30 N HA -0.181 4.559 4.740 0.000 0.000 0.213 30 N C 0.450 175.960 175.510 -0.001 0.000 0.892 30 N CA 0.922 53.978 53.050 0.010 0.000 1.025 30 N CB -1.338 37.152 38.487 0.004 0.000 1.030 30 N HN 0.059 nan 8.380 nan 0.000 0.585 31 N N -0.020 118.678 118.700 -0.003 0.000 2.331 31 N HA 0.041 4.781 4.740 0.000 0.000 0.180 31 N C -0.151 175.350 175.510 -0.015 0.000 1.019 31 N CA 0.971 53.985 53.050 -0.060 0.000 0.881 31 N CB 0.160 38.584 38.487 -0.106 0.000 0.972 31 N HN 0.282 nan 8.380 nan 0.000 0.435 32 L N 0.049 121.320 121.223 0.081 0.000 2.334 32 L HA 0.474 4.814 4.340 0.000 0.000 0.273 32 L C -0.433 176.496 176.870 0.098 0.000 1.013 32 L CA -0.649 54.277 54.840 0.144 0.000 0.816 32 L CB 2.405 44.598 42.059 0.223 0.000 1.278 32 L HN -0.317 nan 8.230 nan 0.000 0.431 33 V N 3.298 123.272 119.914 0.100 0.000 2.623 33 V HA 0.510 4.631 4.120 0.000 0.000 0.304 33 V C -0.506 175.637 176.094 0.081 0.000 1.054 33 V CA -0.529 61.813 62.300 0.070 0.000 0.882 33 V CB 1.919 33.768 31.823 0.043 0.000 1.002 33 V HN 0.694 nan 8.190 nan 0.000 0.424 34 M N 4.216 123.852 119.600 0.060 0.000 2.149 34 M HA 0.524 5.005 4.480 0.000 0.000 0.342 34 M C -0.587 175.704 176.300 -0.015 0.000 1.068 34 M CA 0.150 55.480 55.300 0.049 0.000 0.991 34 M CB 1.315 33.932 32.600 0.028 0.000 1.596 34 M HN 0.722 nan 8.290 nan 0.000 0.439 35 T N 6.112 120.666 114.554 -0.000 0.000 2.795 35 T HA 0.514 4.864 4.350 0.000 0.000 0.282 35 T C -0.940 173.758 174.700 -0.003 0.000 0.980 35 T CA -0.244 61.849 62.100 -0.012 0.000 1.012 35 T CB 0.784 69.644 68.868 -0.014 0.000 0.936 35 T HN 0.523 nan 8.240 nan 0.000 0.457 36 F N 3.861 123.709 119.950 -0.170 0.000 2.508 36 F HA 0.610 5.137 4.527 0.000 0.000 0.325 36 F C -0.352 175.408 175.800 -0.067 0.000 1.090 36 F CA -0.611 57.294 58.000 -0.159 0.000 0.945 36 F CB 1.278 40.106 39.000 -0.286 0.000 1.156 36 F HN 0.596 nan 8.300 nan 0.000 0.463 37 Q N 3.905 123.072 119.800 -1.054 0.000 2.522 37 Q HA 0.566 4.906 4.340 0.000 0.000 0.285 37 Q C -2.267 173.210 176.000 -0.871 0.000 0.982 37 Q CA -1.163 54.190 55.803 -0.750 0.000 0.805 37 Q CB 2.203 30.767 28.738 -0.291 0.000 1.457 37 Q HN 0.457 nan 8.270 nan 0.000 0.394 38 V N 2.589 122.261 119.914 -0.403 0.000 2.394 38 V HA 0.193 4.314 4.120 0.000 0.000 0.282 38 V C -0.125 175.912 176.094 -0.095 0.000 1.031 38 V CA -0.223 61.970 62.300 -0.178 0.000 0.881 38 V CB 1.137 32.973 31.823 0.021 0.000 0.982 38 V HN 0.921 nan 8.190 nan 0.000 0.451 39 D N 3.453 123.815 120.400 -0.062 0.000 2.425 39 D HA 0.118 4.758 4.640 0.000 0.000 0.274 39 D C 1.414 177.712 176.300 -0.002 0.000 1.242 39 D CA 0.166 54.144 54.000 -0.036 0.000 1.060 39 D CB 0.226 41.008 40.800 -0.031 0.000 1.112 39 D HN 0.400 nan 8.370 nan 0.000 0.561 40 S N -0.881 114.818 115.700 -0.002 0.000 2.383 40 S HA -0.227 4.243 4.470 0.000 0.000 0.227 40 S C 1.389 175.998 174.600 0.014 0.000 1.026 40 S CA 1.116 59.320 58.200 0.006 0.000 0.981 40 S CB -0.798 62.402 63.200 0.000 0.000 0.818 40 S HN 0.704 nan 8.310 nan 0.000 0.472 41 K N 1.344 121.756 120.400 0.020 0.000 2.522 41 K HA 0.405 4.725 4.320 0.000 0.000 0.194 41 K C 1.122 177.748 176.600 0.045 0.000 1.026 41 K CA 0.355 56.658 56.287 0.027 0.000 1.119 41 K CB -0.738 31.781 32.500 0.032 0.000 0.856 41 K HN 0.382 nan 8.250 nan 0.000 0.513 42 G N 0.594 109.430 108.800 0.060 0.000 2.203 42 G HA2 -0.350 3.611 3.960 0.000 0.000 0.263 42 G HA3 -0.350 3.611 3.960 0.000 0.000 0.263 42 G C 0.195 175.227 174.900 0.219 0.000 1.012 42 G CA 0.175 45.344 45.100 0.115 0.000 0.749 42 G HN 0.708 nan 8.290 nan 0.000 0.512 43 A N 0.401 123.322 122.820 0.169 0.000 2.328 43 A HA 0.729 5.050 4.320 0.000 0.000 0.284 43 A C -1.820 175.838 177.584 0.124 0.000 1.160 43 A CA -1.338 50.830 52.037 0.218 0.000 0.818 43 A CB 0.843 19.938 19.000 0.159 0.000 1.087 43 A HN 0.157 nan 8.150 nan 0.000 0.504 44 P HA 0.339 nan 4.420 nan 0.000 0.281 44 P C -0.254 177.043 177.300 -0.005 0.000 1.252 44 P CA 0.167 63.283 63.100 0.026 0.000 0.778 44 P CB 1.152 32.986 31.700 0.224 0.000 0.895 45 T N 0.693 115.110 114.554 -0.228 0.000 2.903 45 T HA 0.763 5.113 4.350 0.000 0.000 0.299 45 T C -1.036 173.631 174.700 -0.055 0.000 1.093 45 T CA -0.794 61.255 62.100 -0.084 0.000 1.002 45 T CB 1.311 70.110 68.868 -0.116 0.000 1.127 45 T HN 0.466 nan 8.240 nan 0.000 0.488 46 Y N -0.530 119.708 120.300 -0.102 0.000 2.609 46 Y HA 0.860 5.410 4.550 0.000 0.000 0.342 46 Y C -0.778 175.094 175.900 -0.047 0.000 1.058 46 Y CA -1.161 56.896 58.100 -0.070 0.000 1.055 46 Y CB 1.765 40.212 38.460 -0.021 0.000 1.292 46 Y HN 1.074 nan 8.280 nan 0.000 0.476 47 E N 2.072 122.180 120.200 -0.153 0.000 2.430 47 E HA 0.642 4.992 4.350 0.000 0.000 0.279 47 E C -2.469 174.139 176.600 0.014 0.000 1.003 47 E CA -1.207 55.062 56.400 -0.218 0.000 0.801 47 E CB 2.853 32.470 29.700 -0.138 0.000 1.313 47 E HN 0.799 nan 8.360 nan 0.000 0.459 48 L N 1.080 122.336 121.223 0.055 0.000 2.464 48 L HA 0.577 4.917 4.340 0.000 0.000 0.266 48 L C -1.244 175.708 176.870 0.137 0.000 0.965 48 L CA 0.099 55.028 54.840 0.150 0.000 0.833 48 L CB 2.383 44.599 42.059 0.261 0.000 1.296 48 L HN 0.883 nan 8.230 nan 0.000 0.405 49 T N 1.049 115.686 114.554 0.138 0.000 2.932 49 T HA 0.647 4.997 4.350 0.000 0.000 0.289 49 T C -1.240 173.587 174.700 0.212 0.000 1.039 49 T CA -0.589 61.598 62.100 0.145 0.000 1.024 49 T CB 1.629 70.550 68.868 0.088 0.000 1.090 49 T HN 0.562 nan 8.240 nan 0.000 0.496 50 Y N 0.973 121.312 120.300 0.065 0.000 2.354 50 Y HA 0.433 4.983 4.550 0.000 0.000 0.330 50 Y C 0.075 176.005 175.900 0.050 0.000 1.011 50 Y CA -1.000 57.138 58.100 0.064 0.000 1.099 50 Y CB 1.267 39.770 38.460 0.071 0.000 1.179 50 Y HN 0.971 nan 8.280 nan 0.000 0.442 51 K N 5.233 125.346 120.400 -0.477 0.000 3.177 51 K HA -0.363 3.957 4.320 0.000 0.000 0.266 51 K C 0.039 176.562 176.600 -0.128 0.000 0.937 51 K CA 1.383 57.453 56.287 -0.362 0.000 0.702 51 K CB -1.400 30.784 32.500 -0.528 0.000 1.365 51 K HN 1.031 nan 8.250 nan 0.000 0.466 52 N N -1.449 117.216 118.700 -0.057 0.000 2.778 52 N HA -0.237 4.503 4.740 0.000 0.000 0.249 52 N C -0.846 174.680 175.510 0.027 0.000 1.069 52 N CA 1.616 54.663 53.050 -0.006 0.000 0.831 52 N CB -0.396 38.084 38.487 -0.013 0.000 1.142 52 N HN 0.462 nan 8.380 nan 0.000 0.573 53 K N 0.577 121.013 120.400 0.061 0.000 2.138 53 K HA 0.532 4.853 4.320 0.000 0.000 0.263 53 K C -0.157 176.514 176.600 0.117 0.000 0.965 53 K CA -0.780 55.563 56.287 0.093 0.000 0.868 53 K CB 2.251 34.825 32.500 0.122 0.000 1.083 53 K HN -0.178 nan 8.250 nan 0.000 0.443 54 V N 3.339 123.312 119.914 0.097 0.000 2.521 54 V HA -0.029 4.091 4.120 0.000 0.000 0.286 54 V C 0.949 177.120 176.094 0.130 0.000 1.034 54 V CA 0.153 62.512 62.300 0.098 0.000 1.045 54 V CB 1.162 33.026 31.823 0.069 0.000 0.974 54 V HN 0.671 nan 8.190 nan 0.000 0.480 55 V N 5.338 125.338 119.914 0.144 0.000 2.743 55 V HA 0.249 4.370 4.120 0.000 0.000 0.237 55 V C 0.435 176.640 176.094 0.184 0.000 1.113 55 V CA 0.534 62.931 62.300 0.162 0.000 1.141 55 V CB 0.353 32.276 31.823 0.168 0.000 0.873 55 V HN 0.581 nan 8.190 nan 0.000 0.486 56 I N 1.695 122.358 120.570 0.156 0.000 2.362 56 I HA 0.373 4.543 4.170 0.000 0.000 0.289 56 I C 0.106 176.217 176.117 -0.010 0.000 0.994 56 I CA -0.552 60.811 61.300 0.104 0.000 1.158 56 I CB 1.085 39.140 38.000 0.092 0.000 1.315 56 I HN 0.236 nan 8.210 nan 0.000 0.451 57 K N 6.330 126.724 120.400 -0.010 0.000 2.180 57 K HA 0.290 4.610 4.320 0.000 0.000 0.251 57 K C -2.302 174.213 176.600 -0.141 0.000 1.014 57 K CA -1.401 54.856 56.287 -0.051 0.000 0.913 57 K CB 0.022 32.509 32.500 -0.022 0.000 1.008 57 K HN 0.252 nan 8.250 nan 0.000 0.490 58 P HA -0.079 nan 4.420 nan 0.000 0.259 58 P C -1.181 176.012 177.300 -0.178 0.000 1.163 58 P CA 0.796 63.796 63.100 -0.167 0.000 0.760 58 P CB 0.442 32.080 31.700 -0.103 0.000 0.762 59 S N 0.987 116.528 115.700 -0.265 0.000 2.575 59 S HA 0.431 4.902 4.470 0.000 0.000 0.278 59 S C -0.284 174.292 174.600 -0.040 0.000 1.139 59 S CA -0.728 57.359 58.200 -0.189 0.000 0.954 59 S CB 1.245 64.231 63.200 -0.357 0.000 1.054 59 S HN 0.531 nan 8.310 nan 0.000 0.483 60 T N 1.525 116.103 114.554 0.040 0.000 2.918 60 T HA 0.616 4.966 4.350 0.000 0.000 0.302 60 T C -0.259 174.549 174.700 0.180 0.000 1.045 60 T CA -0.403 61.760 62.100 0.105 0.000 1.114 60 T CB -0.112 68.817 68.868 0.102 0.000 0.965 60 T HN 0.444 nan 8.240 nan 0.000 0.540 61 L N 1.929 123.283 121.223 0.219 0.000 2.381 61 L HA 0.821 5.161 4.340 0.000 0.000 0.268 61 L C 0.554 177.672 176.870 0.414 0.000 0.997 61 L CA -0.809 54.213 54.840 0.303 0.000 0.818 61 L CB 2.156 44.296 42.059 0.134 0.000 1.310 61 L HN 1.192 nan 8.230 nan 0.000 0.416 62 G N 1.851 110.949 108.800 0.496 0.000 2.336 62 G HA2 0.457 4.417 3.960 0.000 0.000 0.300 62 G HA3 0.457 4.417 3.960 0.000 0.000 0.300 62 G C -2.276 172.768 174.900 0.241 0.000 1.375 62 G CA -0.792 44.545 45.100 0.395 0.000 0.885 62 G HN 0.325 nan 8.290 nan 0.000 0.599 63 L N -0.258 121.128 121.223 0.273 0.000 2.393 63 L HA 0.726 5.066 4.340 0.000 0.000 0.260 63 L C -0.138 176.972 176.870 0.401 0.000 1.002 63 L CA -0.760 54.204 54.840 0.206 0.000 0.818 63 L CB 2.446 44.526 42.059 0.035 0.000 1.369 63 L HN 0.771 nan 8.230 nan 0.000 0.412 64 E N 1.794 122.192 120.200 0.330 0.000 2.179 64 E HA 0.635 4.985 4.350 0.000 0.000 0.275 64 E C -1.470 175.194 176.600 0.106 0.000 0.945 64 E CA -0.591 56.000 56.400 0.319 0.000 0.792 64 E CB 1.197 31.117 29.700 0.367 0.000 1.125 64 E HN 0.470 nan 8.360 nan 0.000 0.397 65 L N 3.141 124.403 121.223 0.066 0.000 2.352 65 L HA 0.442 4.782 4.340 0.000 0.000 0.269 65 L C 0.394 177.260 176.870 -0.006 0.000 1.034 65 L CA -0.959 53.891 54.840 0.017 0.000 0.806 65 L CB 1.078 43.134 42.059 -0.004 0.000 1.244 65 L HN 0.480 nan 8.230 nan 0.000 0.447 66 K N 1.979 122.354 120.400 -0.042 0.000 2.350 66 K HA 0.076 4.396 4.320 0.000 0.000 0.279 66 K C -0.103 176.476 176.600 -0.035 0.000 1.027 66 K CA -0.335 55.919 56.287 -0.056 0.000 0.969 66 K CB 0.731 33.165 32.500 -0.110 0.000 0.954 66 K HN 0.440 nan 8.250 nan 0.000 0.474 67 K N 3.471 123.856 120.400 -0.026 0.000 2.448 67 K HA -0.037 4.283 4.320 0.000 0.000 0.278 67 K C -0.369 176.219 176.600 -0.020 0.000 1.009 67 K CA 0.185 56.460 56.287 -0.020 0.000 0.995 67 K CB 0.516 33.007 32.500 -0.015 0.000 0.917 67 K HN 0.570 nan 8.250 nan 0.000 0.481 87 D N 0.711 121.090 120.400 -0.035 0.000 2.123 87 D HA -0.116 4.524 4.640 0.000 0.000 0.200 87 D C 1.577 177.844 176.300 -0.056 0.000 0.976 87 D CA 1.622 55.602 54.000 -0.034 0.000 0.831 87 D CB 0.477 41.262 40.800 -0.025 0.000 0.974 87 D HN 0.705 nan 8.370 nan 0.000 0.469 88 S N 0.963 116.617 115.700 -0.075 0.000 2.423 88 S HA -0.112 4.358 4.470 0.000 0.000 0.231 88 S C 1.719 176.228 174.600 -0.151 0.000 1.014 88 S CA 0.684 58.813 58.200 -0.118 0.000 0.965 88 S CB -0.163 62.963 63.200 -0.123 0.000 0.785 88 S HN 0.110 nan 8.310 nan 0.000 0.495 89 K N 1.121 121.451 120.400 -0.118 0.000 2.280 89 K HA -0.063 4.257 4.320 0.000 0.000 0.202 89 K C 2.268 178.791 176.600 -0.127 0.000 1.047 89 K CA 1.551 57.763 56.287 -0.125 0.000 0.942 89 K CB -0.499 31.951 32.500 -0.085 0.000 0.739 89 K HN 0.785 nan 8.250 nan 0.000 0.457 90 T N -1.014 113.482 114.554 -0.097 0.000 3.035 90 T HA -0.081 4.269 4.350 0.000 0.000 0.268 90 T C 0.826 175.472 174.700 -0.090 0.000 1.109 90 T CA 0.277 62.343 62.100 -0.058 0.000 1.119 90 T CB -0.153 68.714 68.868 -0.002 0.000 0.900 90 T HN -0.046 nan 8.240 nan 0.000 0.503 91 N N 1.321 119.871 118.700 -0.250 0.000 2.439 91 N HA 0.158 4.898 4.740 0.000 0.000 0.243 91 N C -0.599 174.580 175.510 -0.551 0.000 1.088 91 N CA -0.657 52.014 53.050 -0.631 0.000 0.940 91 N CB 0.881 38.947 38.487 -0.702 0.000 1.180 91 N HN 0.210 nan 8.380 nan 0.000 0.505 92 L N 5.540 126.549 121.223 -0.357 0.000 3.154 92 L HA 0.306 4.646 4.340 0.000 0.000 0.266 92 L C -0.465 176.564 176.870 0.265 0.000 1.300 92 L CA -0.215 54.598 54.840 -0.045 0.000 1.028 92 L CB -0.483 41.603 42.059 0.045 0.000 1.412 92 L HN 0.567 nan 8.230 nan 0.000 0.564 93 Y N -3.332 117.117 120.300 0.247 0.000 2.441 93 Y HA 0.554 5.104 4.550 0.000 0.000 0.266 93 Y C 0.156 176.276 175.900 0.366 0.000 1.093 93 Y CA -0.655 57.665 58.100 0.367 0.000 1.246 93 Y CB -0.078 38.501 38.460 0.199 0.000 1.262 93 Y HN 0.239 nan 8.280 nan 0.000 0.518 94 D N -1.523 118.881 120.400 0.007 0.000 2.798 94 D HA 0.490 5.131 4.640 0.000 0.000 0.308 94 D C 0.906 176.972 176.300 -0.391 0.000 1.187 94 D CA -0.682 53.345 54.000 0.045 0.000 1.033 94 D CB 0.842 41.752 40.800 0.183 0.000 1.445 94 D HN 0.467 nan 8.370 nan 0.000 0.550 95 G N -1.361 107.327 108.800 -0.188 0.000 2.160 95 G HA2 -0.179 3.781 3.960 0.000 0.000 0.244 95 G HA3 -0.179 3.781 3.960 0.000 0.000 0.244 95 G C -0.525 174.192 174.900 -0.305 0.000 1.022 95 G CA 0.162 45.111 45.100 -0.251 0.000 0.741 95 G HN 0.309 nan 8.290 nan 0.000 0.508 96 F N 0.817 120.756 119.950 -0.018 0.000 2.403 96 F HA 0.629 5.156 4.527 0.000 0.000 0.326 96 F C 0.825 176.654 175.800 0.050 0.000 1.081 96 F CA -0.426 57.580 58.000 0.009 0.000 1.041 96 F CB 1.135 40.175 39.000 0.067 0.000 1.234 96 F HN 0.355 nan 8.300 nan 0.000 0.503 97 E N -0.280 120.101 120.200 0.301 0.000 2.317 97 E HA 0.524 4.874 4.350 0.000 0.000 0.270 97 E C -1.649 175.100 176.600 0.248 0.000 0.885 97 E CA -1.094 55.448 56.400 0.236 0.000 0.760 97 E CB 2.038 31.852 29.700 0.189 0.000 1.227 97 E HN 0.262 nan 8.360 nan 0.000 0.434 98 V N 3.449 123.486 119.914 0.205 0.000 2.434 98 V HA -0.032 4.088 4.120 0.000 0.000 0.281 98 V C 1.261 177.433 176.094 0.130 0.000 1.005 98 V CA 0.448 62.852 62.300 0.173 0.000 1.089 98 V CB 0.145 32.073 31.823 0.176 0.000 0.978 98 V HN 0.791 nan 8.190 nan 0.000 0.474 99 K N 2.241 122.710 120.400 0.116 0.000 2.284 99 K HA 0.114 4.434 4.320 0.000 0.000 0.198 99 K C 0.205 176.825 176.600 0.035 0.000 1.048 99 K CA 0.481 56.810 56.287 0.070 0.000 0.987 99 K CB 0.451 32.986 32.500 0.058 0.000 0.800 99 K HN 0.833 nan 8.250 nan 0.000 0.486 100 D N -0.544 119.875 120.400 0.032 0.000 2.663 100 D HA 0.125 4.765 4.640 0.000 0.000 0.233 100 D C -1.693 174.609 176.300 0.004 0.000 1.240 100 D CA -0.360 53.648 54.000 0.013 0.000 0.774 100 D CB 1.921 42.721 40.800 0.000 0.000 1.443 100 D HN 0.070 nan 8.370 nan 0.000 0.441 101 T N -0.448 114.108 114.554 0.002 0.000 2.893 101 T HA 0.768 5.119 4.350 0.000 0.000 0.293 101 T C -0.787 173.912 174.700 -0.003 0.000 1.027 101 T CA -0.761 61.334 62.100 -0.009 0.000 0.988 101 T CB 1.743 70.609 68.868 -0.003 0.000 1.043 101 T HN 0.315 nan 8.240 nan 0.000 0.461 102 Q N 1.001 120.798 119.800 -0.004 0.000 2.397 102 Q HA 0.674 5.014 4.340 0.000 0.000 0.275 102 Q C -0.805 175.207 176.000 0.019 0.000 1.090 102 Q CA -1.069 54.739 55.803 0.008 0.000 0.809 102 Q CB 2.715 31.457 28.738 0.007 0.000 1.362 102 Q HN 0.977 nan 8.270 nan 0.000 0.431 103 T N -1.857 112.713 114.554 0.026 0.000 2.916 103 T HA 0.965 5.316 4.350 0.000 0.000 0.292 103 T C -0.794 173.933 174.700 0.045 0.000 1.055 103 T CA -0.750 61.372 62.100 0.038 0.000 1.009 103 T CB 2.038 70.924 68.868 0.029 0.000 1.118 103 T HN 0.738 nan 8.240 nan 0.000 0.497 104 A N 0.727 123.583 122.820 0.059 0.000 2.586 104 A HA 0.741 5.061 4.320 0.000 0.000 0.291 104 A C -0.706 176.907 177.584 0.048 0.000 1.062 104 A CA -0.930 51.143 52.037 0.059 0.000 0.666 104 A CB 1.319 20.372 19.000 0.087 0.000 1.281 104 A HN 0.915 nan 8.150 nan 0.000 0.421 105 T N 0.907 115.468 114.554 0.011 0.000 2.861 105 T HA 0.647 4.997 4.350 0.000 0.000 0.287 105 T C -1.506 173.136 174.700 -0.097 0.000 1.003 105 T CA -0.040 62.028 62.100 -0.052 0.000 0.977 105 T CB 0.765 69.617 68.868 -0.027 0.000 0.996 105 T HN 0.622 nan 8.240 nan 0.000 0.448 106 F N 2.651 122.285 119.950 -0.526 0.000 2.520 106 F HA 0.623 5.150 4.527 0.000 0.000 0.322 106 F C -0.768 174.823 175.800 -0.348 0.000 1.103 106 F CA -0.823 56.839 58.000 -0.564 0.000 0.926 106 F CB 1.548 39.906 39.000 -1.070 0.000 1.154 106 F HN 0.392 nan 8.300 nan 0.000 0.453 107 D N 4.426 124.408 120.400 -0.698 0.000 2.351 107 D HA 0.225 4.865 4.640 0.000 0.000 0.235 107 D C -1.557 174.443 176.300 -0.500 0.000 1.331 107 D CA -0.108 53.642 54.000 -0.417 0.000 0.959 107 D CB 0.563 41.126 40.800 -0.395 0.000 1.432 107 D HN 0.463 nan 8.370 nan 0.000 0.544 108 E N 0.803 120.789 120.200 -0.356 0.000 2.356 108 E HA 0.423 4.774 4.350 0.000 0.000 0.275 108 E C -0.429 176.229 176.600 0.097 0.000 0.904 108 E CA -0.704 55.581 56.400 -0.193 0.000 0.757 108 E CB 1.782 31.315 29.700 -0.280 0.000 1.232 108 E HN 0.381 nan 8.360 nan 0.000 0.442 109 T N -0.981 113.623 114.554 0.084 0.000 2.859 109 T HA 0.764 5.114 4.350 0.000 0.000 0.281 109 T C -0.114 174.707 174.700 0.203 0.000 1.005 109 T CA -0.839 61.323 62.100 0.104 0.000 1.025 109 T CB 0.996 69.861 68.868 -0.006 0.000 0.977 109 T HN 0.508 nan 8.240 nan 0.000 0.458 110 W N 0.830 122.134 121.300 0.008 0.000 3.029 110 W HA 0.581 5.241 4.660 0.000 0.000 0.339 110 W C -1.639 174.861 176.519 -0.031 0.000 1.198 110 W CA -1.252 56.089 57.345 -0.007 0.000 1.148 110 W CB 1.099 30.564 29.460 0.008 0.000 1.451 110 W HN 0.646 nan 8.180 nan 0.000 0.564 111 Q N 2.534 122.387 119.800 0.088 0.000 2.333 111 Q HA 0.357 4.697 4.340 0.000 0.000 0.268 111 Q C -2.199 173.797 176.000 -0.007 0.000 1.007 111 Q CA -1.822 53.912 55.803 -0.115 0.000 0.810 111 Q CB 2.663 31.370 28.738 -0.053 0.000 1.264 111 Q HN 0.043 nan 8.270 nan 0.000 0.452 112 P HA 0.035 nan 4.420 nan 0.000 0.274 112 P C 0.568 177.781 177.300 -0.145 0.000 1.231 112 P CA -0.281 62.752 63.100 -0.111 0.000 0.790 112 P CB 1.196 32.715 31.700 -0.302 0.000 0.951 113 V N -0.080 119.700 119.914 -0.224 0.000 2.427 113 V HA -0.068 4.053 4.120 0.000 0.000 0.248 113 V C 0.876 176.945 176.094 -0.042 0.000 1.051 113 V CA 1.398 63.603 62.300 -0.159 0.000 1.048 113 V CB -0.879 30.834 31.823 -0.183 0.000 0.666 113 V HN 0.656 nan 8.190 nan 0.000 0.456 114 W N -1.788 119.518 121.300 0.011 0.000 3.167 114 W HA 0.699 5.359 4.660 0.000 0.000 0.324 114 W C -0.186 176.387 176.519 0.090 0.000 1.230 114 W CA -0.300 57.063 57.345 0.031 0.000 1.184 114 W CB 1.090 30.571 29.460 0.035 0.000 1.414 114 W HN 0.081 nan 8.180 nan 0.000 0.551 115 G N 0.346 109.388 108.800 0.404 0.000 2.341 115 G HA2 0.161 4.122 3.960 0.000 0.000 0.299 115 G HA3 0.161 4.122 3.960 0.000 0.000 0.299 115 G C -0.479 174.429 174.900 0.013 0.000 1.274 115 G CA -0.650 44.570 45.100 0.200 0.000 0.853 115 G HN 0.463 nan 8.290 nan 0.000 0.493 116 E N 0.085 120.094 120.200 -0.319 0.000 2.435 116 E HA 0.103 4.453 4.350 0.000 0.000 0.195 116 E C 0.413 176.938 176.600 -0.126 0.000 1.029 116 E CA 0.889 57.102 56.400 -0.312 0.000 0.865 116 E CB 0.253 29.672 29.700 -0.468 0.000 0.833 116 E HN 0.513 nan 8.360 nan 0.000 0.510 117 E N -0.114 120.015 120.200 -0.119 0.000 2.430 117 E HA 0.163 4.513 4.350 0.000 0.000 0.279 117 E C -0.087 176.439 176.600 -0.124 0.000 1.003 117 E CA -0.652 55.683 56.400 -0.108 0.000 0.801 117 E CB 1.175 30.792 29.700 -0.138 0.000 1.313 117 E HN -0.166 nan 8.360 nan 0.000 0.459 118 K N 0.018 120.351 120.400 -0.111 0.000 2.103 118 K HA -0.046 4.274 4.320 0.000 0.000 0.204 118 K C 0.043 176.534 176.600 -0.182 0.000 1.052 118 K CA 1.297 57.514 56.287 -0.118 0.000 0.945 118 K CB 0.321 32.770 32.500 -0.085 0.000 0.722 118 K HN 0.531 nan 8.250 nan 0.000 0.443 119 E N 0.122 120.196 120.200 -0.210 0.000 2.293 119 E HA 0.373 4.724 4.350 0.000 0.000 0.270 119 E C -1.512 174.879 176.600 -0.350 0.000 0.879 119 E CA -0.588 55.650 56.400 -0.271 0.000 0.756 119 E CB 1.668 31.271 29.700 -0.162 0.000 1.208 119 E HN 0.086 nan 8.360 nan 0.000 0.428 120 I N 3.220 123.449 120.570 -0.568 0.000 2.465 120 I HA 0.400 4.570 4.170 0.000 0.000 0.291 120 I C -0.215 175.709 176.117 -0.322 0.000 1.014 120 I CA -0.810 60.164 61.300 -0.543 0.000 1.093 120 I CB 1.849 39.291 38.000 -0.930 0.000 1.267 120 I HN 0.345 nan 8.210 nan 0.000 0.431 121 R N 4.366 124.821 120.500 -0.076 0.000 2.297 121 R HA 0.277 4.617 4.340 0.000 0.000 0.308 121 R C -0.580 175.882 176.300 0.270 0.000 1.029 121 R CA -0.433 55.717 56.100 0.084 0.000 0.929 121 R CB 0.756 31.096 30.300 0.067 0.000 1.046 121 R HN 0.532 nan 8.270 nan 0.000 0.461 122 N N 3.084 122.031 118.700 0.412 0.000 2.621 122 N HA 0.080 4.820 4.740 0.000 0.000 0.237 122 N C -1.801 174.056 175.510 0.580 0.000 0.997 122 N CA -0.281 53.138 53.050 0.614 0.000 0.918 122 N CB 0.453 39.374 38.487 0.724 0.000 1.122 122 N HN 0.664 nan 8.380 nan 0.000 0.510 123 H N 3.936 123.253 119.070 0.412 0.000 2.906 123 H HA 0.311 4.867 4.556 0.000 0.000 0.324 123 H C -1.376 173.980 175.328 0.047 0.000 0.973 123 H CA -0.719 55.408 56.048 0.132 0.000 1.321 123 H CB 0.641 30.467 29.762 0.106 0.000 1.535 123 H HN 0.543 nan 8.280 nan 0.000 0.518 124 Y N 2.019 122.213 120.300 -0.175 0.000 2.597 124 Y HA 0.421 4.971 4.550 0.000 0.000 0.340 124 Y C -1.543 174.201 175.900 -0.260 0.000 1.097 124 Y CA -1.419 56.365 58.100 -0.528 0.000 1.037 124 Y CB 0.871 38.656 38.460 -1.124 0.000 1.305 124 Y HN 0.374 nan 8.280 nan 0.000 0.463 125 N N 1.726 120.392 118.700 -0.056 0.000 2.430 125 N HA 0.286 5.026 4.740 0.000 0.000 0.292 125 N C -1.386 174.202 175.510 0.131 0.000 1.051 125 N CA -0.681 52.383 53.050 0.022 0.000 0.917 125 N CB 2.135 40.616 38.487 -0.010 0.000 1.164 125 N HN 0.868 nan 8.380 nan 0.000 0.484 126 E N 1.454 121.753 120.200 0.164 0.000 2.212 126 E HA 0.468 4.818 4.350 0.000 0.000 0.268 126 E C -1.484 175.188 176.600 0.120 0.000 0.902 126 E CA -0.766 55.741 56.400 0.178 0.000 0.779 126 E CB 1.406 31.254 29.700 0.246 0.000 1.172 126 E HN 0.283 nan 8.360 nan 0.000 0.409 127 L N 3.502 124.809 121.223 0.140 0.000 2.381 127 L HA 0.718 5.058 4.340 0.000 0.000 0.274 127 L C -1.543 175.399 176.870 0.120 0.000 0.988 127 L CA -0.356 54.548 54.840 0.107 0.000 0.824 127 L CB 1.571 43.669 42.059 0.066 0.000 1.263 127 L HN 0.582 nan 8.230 nan 0.000 0.410 128 A N 4.967 127.805 122.820 0.029 0.000 2.303 128 A HA 0.796 5.117 4.320 0.000 0.000 0.320 128 A C -1.305 176.229 177.584 -0.084 0.000 1.192 128 A CA -0.528 51.482 52.037 -0.045 0.000 0.821 128 A CB 1.388 20.360 19.000 -0.046 0.000 1.188 128 A HN 0.515 nan 8.150 nan 0.000 0.492 129 V N 2.760 122.575 119.914 -0.165 0.000 2.378 129 V HA 0.365 4.485 4.120 0.000 0.000 0.288 129 V C 0.116 176.117 176.094 -0.156 0.000 1.016 129 V CA -0.359 61.824 62.300 -0.195 0.000 0.840 129 V CB 1.705 33.263 31.823 -0.442 0.000 0.994 129 V HN 0.917 nan 8.190 nan 0.000 0.431 130 T N 7.274 121.784 114.554 -0.073 0.000 2.749 130 T HA 0.582 4.932 4.350 0.000 0.000 0.295 130 T C -0.246 174.472 174.700 0.030 0.000 0.936 130 T CA -0.006 62.076 62.100 -0.030 0.000 1.060 130 T CB 0.213 69.079 68.868 -0.003 0.000 0.904 130 T HN 0.340 nan 8.240 nan 0.000 0.500 131 L N 4.118 125.364 121.223 0.039 0.000 2.325 131 L HA 0.526 4.866 4.340 0.000 0.000 0.281 131 L C -0.816 176.258 176.870 0.339 0.000 1.004 131 L CA -1.151 53.770 54.840 0.135 0.000 0.823 131 L CB 1.110 43.096 42.059 -0.122 0.000 1.236 131 L HN 0.594 nan 8.230 nan 0.000 0.415 132 Y N 2.827 123.274 120.300 0.246 0.000 2.377 132 Y HA 0.385 4.935 4.550 0.000 0.000 0.339 132 Y C -0.439 175.575 175.900 0.191 0.000 1.011 132 Y CA -0.636 57.582 58.100 0.197 0.000 1.093 132 Y CB 1.728 40.248 38.460 0.101 0.000 1.201 132 Y HN 0.531 nan 8.280 nan 0.000 0.455 133 Q N 8.386 127.822 119.800 -0.606 0.000 2.456 133 Q HA 0.320 4.660 4.340 0.000 0.000 0.252 133 Q C -2.198 173.261 176.000 -0.901 0.000 1.042 133 Q CA -2.232 53.183 55.803 -0.648 0.000 0.766 133 Q CB 1.537 29.909 28.738 -0.610 0.000 1.196 133 Q HN 0.511 nan 8.270 nan 0.000 0.504 134 P HA -0.257 nan 4.420 nan 0.000 0.216 134 P C 1.243 178.373 177.300 -0.283 0.000 1.153 134 P CA 1.609 64.442 63.100 -0.444 0.000 0.858 134 P CB -0.060 31.572 31.700 -0.113 0.000 0.789 135 M N -2.306 117.139 119.600 -0.258 0.000 2.346 135 M HA -0.116 4.365 4.480 0.000 0.000 0.263 135 M C 0.650 176.837 176.300 -0.187 0.000 1.064 135 M CA 2.112 57.299 55.300 -0.188 0.000 1.083 135 M CB -0.944 31.544 32.600 -0.187 0.000 1.399 135 M HN -0.099 nan 8.290 nan 0.000 0.435 136 N N -0.201 118.348 118.700 -0.251 0.000 2.171 136 N HA 0.032 4.772 4.740 0.000 0.000 0.212 136 N C -0.604 174.815 175.510 -0.153 0.000 1.184 136 N CA 0.018 52.951 53.050 -0.195 0.000 0.888 136 N CB 0.558 38.910 38.487 -0.224 0.000 1.038 136 N HN 0.262 nan 8.380 nan 0.000 0.517 137 D N 1.770 122.054 120.400 -0.194 0.000 2.686 137 D HA -0.207 4.433 4.640 0.000 0.000 0.235 137 D C -0.557 175.785 176.300 0.070 0.000 1.160 137 D CA 1.002 54.993 54.000 -0.014 0.000 0.645 137 D CB -0.609 40.240 40.800 0.082 0.000 1.039 137 D HN 0.569 nan 8.370 nan 0.000 0.423 138 R N -1.827 118.633 120.500 -0.065 0.000 2.764 138 R HA 0.789 5.130 4.340 0.000 0.000 0.270 138 R C -1.282 175.102 176.300 0.140 0.000 1.014 138 R CA -1.041 55.100 56.100 0.068 0.000 0.904 138 R CB 1.400 31.692 30.300 -0.013 0.000 1.236 138 R HN -0.023 nan 8.270 nan 0.000 0.466 139 S N 1.036 116.859 115.700 0.204 0.000 2.536 139 S HA 0.658 5.128 4.470 0.000 0.000 0.287 139 S C -0.434 174.265 174.600 0.166 0.000 1.101 139 S CA -0.832 57.514 58.200 0.243 0.000 0.950 139 S CB 1.378 64.721 63.200 0.237 0.000 1.056 139 S HN 0.590 nan 8.310 nan 0.000 0.481 140 I N -0.955 119.692 120.570 0.128 0.000 3.108 140 I HA 0.897 5.067 4.170 0.000 0.000 0.312 140 I C -1.393 174.659 176.117 -0.109 0.000 1.095 140 I CA -1.136 60.160 61.300 -0.007 0.000 1.000 140 I CB 1.802 39.793 38.000 -0.015 0.000 1.229 140 I HN 0.315 nan 8.210 nan 0.000 0.454 141 V N 3.430 123.213 119.914 -0.218 0.000 2.604 141 V HA 0.485 4.605 4.120 0.000 0.000 0.305 141 V C -0.184 175.688 176.094 -0.371 0.000 1.043 141 V CA -0.447 61.705 62.300 -0.248 0.000 0.888 141 V CB 1.835 33.531 31.823 -0.212 0.000 0.995 141 V HN 0.499 nan 8.190 nan 0.000 0.429 142 I N 4.578 124.893 120.570 -0.424 0.000 2.330 142 I HA 0.516 4.686 4.170 0.000 0.000 0.289 142 I C 0.173 175.877 176.117 -0.689 0.000 1.001 142 I CA -0.392 60.514 61.300 -0.657 0.000 1.193 142 I CB 1.233 38.794 38.000 -0.732 0.000 1.345 142 I HN 0.528 nan 8.210 nan 0.000 0.461 143 R N 6.226 126.308 120.500 -0.697 0.000 2.294 143 R HA 0.570 4.910 4.340 0.000 0.000 0.319 143 R C -1.625 174.386 176.300 -0.481 0.000 0.984 143 R CA -0.410 55.422 56.100 -0.447 0.000 0.861 143 R CB 0.928 31.052 30.300 -0.294 0.000 1.104 143 R HN 0.347 nan 8.270 nan 0.000 0.451 144 F N 3.046 122.993 119.950 -0.004 0.000 2.482 144 F HA 0.518 5.046 4.527 0.000 0.000 0.331 144 F C 0.289 176.130 175.800 0.069 0.000 1.115 144 F CA -0.747 57.299 58.000 0.078 0.000 0.955 144 F CB 1.841 40.839 39.000 -0.002 0.000 1.136 144 F HN 0.253 nan 8.300 nan 0.000 0.452 145 R N 2.996 123.621 120.500 0.208 0.000 2.439 145 R HA 0.598 4.938 4.340 0.000 0.000 0.310 145 R C -1.783 174.493 176.300 -0.040 0.000 0.955 145 R CA -1.068 54.963 56.100 -0.116 0.000 0.853 145 R CB 2.255 32.159 30.300 -0.660 0.000 1.171 145 R HN 0.451 nan 8.270 nan 0.000 0.449 146 L N 4.572 125.754 121.223 -0.069 0.000 2.325 146 L HA 0.529 4.869 4.340 0.000 0.000 0.281 146 L C -1.400 175.417 176.870 -0.088 0.000 1.004 146 L CA -0.364 54.505 54.840 0.048 0.000 0.823 146 L CB 0.791 42.907 42.059 0.096 0.000 1.236 146 L HN 0.446 nan 8.230 nan 0.000 0.415 147 F N 2.734 122.734 119.950 0.083 0.000 2.509 147 F HA 0.442 4.969 4.527 0.000 0.000 0.334 147 F C 1.516 177.351 175.800 0.058 0.000 1.060 147 F CA -0.687 57.349 58.000 0.061 0.000 0.997 147 F CB 0.712 39.748 39.000 0.060 0.000 1.271 147 F HN 0.420 nan 8.300 nan 0.000 0.488 148 N N 0.602 119.449 118.700 0.246 0.000 2.453 148 N HA -0.111 4.629 4.740 0.000 0.000 0.183 148 N C 0.626 176.265 175.510 0.215 0.000 1.041 148 N CA 1.047 54.209 53.050 0.187 0.000 0.900 148 N CB -0.344 38.231 38.487 0.147 0.000 0.961 148 N HN 0.580 nan 8.380 nan 0.000 0.443 149 D N -1.629 118.890 120.400 0.199 0.000 2.440 149 D HA 0.297 4.937 4.640 0.000 0.000 0.216 149 D C 0.803 177.153 176.300 0.083 0.000 1.150 149 D CA -0.296 53.769 54.000 0.109 0.000 0.832 149 D CB 0.402 41.220 40.800 0.031 0.000 0.992 149 D HN 0.119 nan 8.370 nan 0.000 0.502 150 G N -0.281 108.629 108.800 0.184 0.000 2.356 150 G HA2 0.339 4.300 3.960 0.000 0.000 0.288 150 G HA3 0.339 4.300 3.960 0.000 0.000 0.288 150 G C -2.417 172.667 174.900 0.307 0.000 1.302 150 G CA -0.719 44.492 45.100 0.186 0.000 0.887 150 G HN 0.234 nan 8.290 nan 0.000 0.521 151 L N 0.403 121.800 121.223 0.290 0.000 2.365 151 L HA 0.907 5.247 4.340 0.000 0.000 0.273 151 L C 0.372 177.431 176.870 0.315 0.000 1.000 151 L CA 0.193 55.246 54.840 0.355 0.000 0.819 151 L CB 1.903 44.200 42.059 0.397 0.000 1.284 151 L HN 1.365 nan 8.230 nan 0.000 0.418 152 G N 3.564 112.555 108.800 0.318 0.000 2.513 152 G HA2 0.647 4.608 3.960 0.000 0.000 0.317 152 G HA3 0.647 4.608 3.960 0.000 0.000 0.317 152 G C -1.580 173.575 174.900 0.426 0.000 1.277 152 G CA -0.452 44.798 45.100 0.250 0.000 0.955 152 G HN 0.673 nan 8.290 nan 0.000 0.484 153 F N 0.592 120.689 119.950 0.245 0.000 2.599 153 F HA 0.915 5.443 4.527 0.000 0.000 0.311 153 F C -0.381 175.184 175.800 -0.391 0.000 1.076 153 F CA -1.580 56.314 58.000 -0.176 0.000 0.937 153 F CB 1.905 40.566 39.000 -0.565 0.000 1.282 153 F HN 0.776 nan 8.300 nan 0.000 0.460 154 R N 0.874 120.970 120.500 -0.673 0.000 2.781 154 R HA 0.620 4.960 4.340 0.000 0.000 0.269 154 R C -2.336 173.494 176.300 -0.785 0.000 1.025 154 R CA -1.061 54.546 56.100 -0.821 0.000 0.914 154 R CB 1.606 31.118 30.300 -1.314 0.000 1.236 154 R HN 0.783 nan 8.270 nan 0.000 0.465 155 Y N 0.099 120.082 120.300 -0.528 0.000 2.387 155 Y HA 0.421 4.971 4.550 0.000 0.000 0.336 155 Y C -0.209 175.186 175.900 -0.842 0.000 1.067 155 Y CA -0.763 56.959 58.100 -0.631 0.000 1.114 155 Y CB 2.147 40.293 38.460 -0.522 0.000 1.208 155 Y HN 0.432 nan 8.280 nan 0.000 0.458 156 E N 2.636 122.396 120.200 -0.733 0.000 2.222 156 E HA 0.440 4.790 4.350 0.000 0.000 0.267 156 E C -1.763 174.419 176.600 -0.698 0.000 0.884 156 E CA -0.837 55.191 56.400 -0.620 0.000 0.764 156 E CB 1.795 31.281 29.700 -0.357 0.000 1.169 156 E HN 0.408 nan 8.360 nan 0.000 0.413 157 F N 2.451 122.421 119.950 0.033 0.000 2.443 157 F HA 0.320 4.848 4.527 0.000 0.000 0.369 157 F C -2.297 173.530 175.800 0.045 0.000 1.090 157 F CA -2.607 55.428 58.000 0.058 0.000 1.129 157 F CB 0.889 39.992 39.000 0.170 0.000 1.367 157 F HN 0.161 nan 8.300 nan 0.000 0.465 158 P HA -0.024 nan 4.420 nan 0.000 0.269 158 P C -0.361 176.997 177.300 0.097 0.000 1.209 158 P CA -0.301 62.849 63.100 0.083 0.000 0.776 158 P CB 0.643 32.370 31.700 0.046 0.000 0.876 159 Q N 2.468 122.308 119.800 0.067 0.000 2.330 159 Q HA 0.083 4.423 4.340 0.000 0.000 0.279 159 Q C -0.309 175.720 176.000 0.048 0.000 1.024 159 Q CA 0.414 56.247 55.803 0.050 0.000 0.900 159 Q CB 0.175 28.931 28.738 0.030 0.000 1.221 159 Q HN 0.449 nan 8.270 nan 0.000 0.396 160 Q N 0.423 120.251 119.800 0.047 0.000 2.829 160 Q HA 0.128 4.468 4.340 0.000 0.000 0.296 160 Q C -0.500 175.527 176.000 0.045 0.000 0.893 160 Q CA -0.806 55.025 55.803 0.048 0.000 0.772 160 Q CB 0.692 29.466 28.738 0.061 0.000 1.489 160 Q HN 0.317 nan 8.270 nan 0.000 0.420 161 K N 0.470 120.897 120.400 0.045 0.000 2.113 161 K HA -0.044 4.276 4.320 0.000 0.000 0.208 161 K C 0.945 177.570 176.600 0.041 0.000 1.047 161 K CA 2.394 58.706 56.287 0.042 0.000 0.928 161 K CB -0.660 31.864 32.500 0.040 0.000 0.716 161 K HN 0.579 nan 8.250 nan 0.000 0.446 162 S N -0.576 115.147 115.700 0.039 0.000 2.741 162 S HA 0.405 4.875 4.470 0.000 0.000 0.247 162 S C -0.846 173.756 174.600 0.003 0.000 1.050 162 S CA -0.486 57.727 58.200 0.023 0.000 1.025 162 S CB 0.433 63.642 63.200 0.015 0.000 0.897 162 S HN 0.298 nan 8.310 nan 0.000 0.508 163 L N 2.789 124.023 121.223 0.017 0.000 2.568 163 L HA 0.502 4.842 4.340 0.000 0.000 0.262 163 L C -0.213 176.691 176.870 0.058 0.000 0.980 163 L CA 0.004 54.840 54.840 -0.006 0.000 0.882 163 L CB 0.986 43.009 42.059 -0.060 0.000 1.198 163 L HN 0.210 nan 8.230 nan 0.000 0.425 164 N N 2.352 121.109 118.700 0.095 0.000 3.502 164 N HA 0.180 4.921 4.740 0.000 0.000 0.226 164 N C -0.768 174.711 175.510 -0.051 0.000 1.133 164 N CA -0.204 52.859 53.050 0.022 0.000 1.143 164 N CB 0.214 38.700 38.487 -0.003 0.000 1.346 164 N HN 0.209 nan 8.380 nan 0.000 0.720 165 Y N 0.927 121.310 120.300 0.138 0.000 2.313 165 Y HA 0.450 5.000 4.550 0.000 0.000 0.332 165 Y C -0.760 175.240 175.900 0.168 0.000 1.071 165 Y CA -0.538 57.619 58.100 0.095 0.000 1.169 165 Y CB 0.800 39.294 38.460 0.056 0.000 1.192 165 Y HN 0.285 nan 8.280 nan 0.000 0.487 166 F N -0.066 119.891 119.950 0.011 0.000 2.668 166 F HA 0.825 5.352 4.527 0.000 0.000 0.309 166 F C -2.134 173.539 175.800 -0.213 0.000 1.117 166 F CA -1.472 56.465 58.000 -0.105 0.000 0.951 166 F CB 0.803 39.708 39.000 -0.159 0.000 1.323 166 F HN 0.060 nan 8.300 nan 0.000 0.451 167 V N 3.274 123.085 119.914 -0.171 0.000 2.495 167 V HA 0.419 4.539 4.120 0.000 0.000 0.298 167 V C -0.008 175.955 176.094 -0.218 0.000 1.031 167 V CA -0.790 61.242 62.300 -0.445 0.000 0.871 167 V CB 1.765 33.191 31.823 -0.661 0.000 0.988 167 V HN 0.714 nan 8.190 nan 0.000 0.432 168 I N 4.326 124.736 120.570 -0.265 0.000 2.416 168 I HA 0.218 4.388 4.170 0.000 0.000 0.288 168 I C 1.320 177.332 176.117 -0.176 0.000 1.051 168 I CA 0.106 61.313 61.300 -0.156 0.000 1.375 168 I CB 0.950 38.834 38.000 -0.193 0.000 1.407 168 I HN 0.723 nan 8.210 nan 0.000 0.516 169 K N 5.016 125.344 120.400 -0.120 0.000 2.044 169 K HA 0.099 4.420 4.320 0.000 0.000 0.204 169 K C 0.124 176.610 176.600 -0.190 0.000 1.045 169 K CA 1.035 57.244 56.287 -0.129 0.000 0.951 169 K CB 0.512 32.972 32.500 -0.066 0.000 0.738 169 K HN 0.541 nan 8.250 nan 0.000 0.443 170 E N 0.576 120.651 120.200 -0.210 0.000 2.372 170 E HA 0.090 4.440 4.350 0.000 0.000 0.279 170 E C -1.692 174.673 176.600 -0.391 0.000 0.946 170 E CA -0.481 55.697 56.400 -0.369 0.000 0.769 170 E CB 1.996 31.374 29.700 -0.537 0.000 1.230 170 E HN 0.229 nan 8.360 nan 0.000 0.442 171 E N 1.606 121.622 120.200 -0.307 0.000 2.301 171 E HA 0.151 4.501 4.350 0.000 0.000 0.275 171 E C -0.567 175.857 176.600 -0.295 0.000 1.030 171 E CA -0.272 56.021 56.400 -0.179 0.000 0.852 171 E CB 0.569 30.299 29.700 0.051 0.000 1.060 171 E HN 0.369 nan 8.360 nan 0.000 0.401 172 H N 2.600 121.745 119.070 0.125 0.000 2.429 172 H HA 0.232 4.788 4.556 0.000 0.000 0.237 172 H C -0.899 174.556 175.328 0.212 0.000 1.378 172 H CA -0.356 55.777 56.048 0.140 0.000 1.170 172 H CB 0.466 30.271 29.762 0.072 0.000 1.671 172 H HN 0.181 nan 8.280 nan 0.000 0.541 173 S N 1.708 117.609 115.700 0.335 0.000 2.430 173 S HA 0.230 4.701 4.470 0.000 0.000 0.289 173 S C 0.574 175.240 174.600 0.111 0.000 1.143 173 S CA -0.449 57.933 58.200 0.302 0.000 1.067 173 S CB 1.448 64.923 63.200 0.458 0.000 0.964 173 S HN 0.468 nan 8.310 nan 0.000 0.485 174 Q N 1.512 121.319 119.800 0.011 0.000 2.215 174 Q HA 0.552 4.893 4.340 0.000 0.000 0.256 174 Q C -1.296 174.537 176.000 -0.278 0.000 0.972 174 Q CA -0.444 55.364 55.803 0.010 0.000 0.889 174 Q CB 1.232 30.029 28.738 0.099 0.000 1.281 174 Q HN 0.631 nan 8.270 nan 0.000 0.456 175 F N -0.003 120.181 119.950 0.390 0.000 2.810 175 F HA 0.339 4.866 4.527 0.000 0.000 0.373 175 F C 0.428 176.391 175.800 0.271 0.000 1.174 175 F CA -0.857 57.366 58.000 0.372 0.000 1.141 175 F CB 1.270 40.538 39.000 0.447 0.000 1.420 175 F HN 0.544 nan 8.300 nan 0.000 0.518 176 G N 4.180 113.118 108.800 0.230 0.000 2.349 176 G HA2 0.447 4.408 3.960 0.000 0.000 0.281 176 G HA3 0.447 4.408 3.960 0.000 0.000 0.281 176 G C -0.008 174.980 174.900 0.148 0.000 1.182 176 G CA -0.561 44.620 45.100 0.134 0.000 0.899 176 G HN 0.280 nan 8.290 nan 0.000 0.455 177 M N 2.008 121.681 119.600 0.121 0.000 2.255 177 M HA 0.160 4.641 4.480 0.000 0.000 0.336 177 M C 0.845 177.144 176.300 -0.001 0.000 1.135 177 M CA -0.620 54.740 55.300 0.100 0.000 1.145 177 M CB 1.231 33.812 32.600 -0.031 0.000 1.473 177 M HN 0.561 nan 8.290 nan 0.000 0.462 178 N N 0.279 119.015 118.700 0.059 0.000 2.314 178 N HA 0.267 5.007 4.740 0.000 0.000 0.200 178 N C -0.258 175.233 175.510 -0.031 0.000 1.135 178 N CA 0.066 53.142 53.050 0.043 0.000 0.835 178 N CB 0.514 39.076 38.487 0.125 0.000 0.989 178 N HN 0.853 nan 8.380 nan 0.000 0.478 179 G N -1.135 107.505 108.800 -0.265 0.000 2.368 179 G HA2 0.059 4.019 3.960 0.000 0.000 0.293 179 G HA3 0.059 4.019 3.960 0.000 0.000 0.293 179 G C -1.841 172.769 174.900 -0.483 0.000 1.467 179 G CA -0.810 44.136 45.100 -0.256 0.000 0.804 179 G HN 0.033 nan 8.290 nan 0.000 0.535 180 D N 0.431 120.697 120.400 -0.224 0.000 2.551 180 D HA 0.231 4.871 4.640 0.000 0.000 0.223 180 D C 0.797 177.063 176.300 -0.056 0.000 1.144 180 D CA -0.031 53.869 54.000 -0.166 0.000 1.025 180 D CB -0.905 39.841 40.800 -0.089 0.000 1.085 180 D HN 0.409 nan 8.370 nan 0.000 0.506 181 H N 0.925 119.995 119.070 0.000 0.000 2.745 181 H HA 0.174 4.730 4.556 0.000 0.000 0.373 181 H C 0.722 176.040 175.328 -0.016 0.000 1.226 181 H CA -0.639 55.410 56.048 0.002 0.000 1.435 181 H CB 1.142 30.930 29.762 0.044 0.000 1.461 181 H HN 0.229 nan 8.280 nan 0.000 0.616 182 I N 1.287 121.913 120.570 0.094 0.000 2.441 182 I HA 0.265 4.435 4.170 0.000 0.000 0.287 182 I C 0.238 176.316 176.117 -0.066 0.000 1.049 182 I CA -0.128 61.136 61.300 -0.060 0.000 1.381 182 I CB 0.769 38.672 38.000 -0.161 0.000 1.409 182 I HN 0.563 nan 8.210 nan 0.000 0.523 183 A N 6.792 129.555 122.820 -0.095 0.000 2.380 183 A HA 0.824 5.144 4.320 0.000 0.000 0.315 183 A C -1.173 176.351 177.584 -0.100 0.000 1.101 183 A CA -0.433 51.649 52.037 0.075 0.000 0.771 183 A CB 0.880 20.052 19.000 0.286 0.000 1.287 183 A HN 0.543 nan 8.150 nan 0.000 0.436 184 F N 2.888 122.965 119.950 0.211 0.000 2.382 184 F HA 0.573 5.101 4.527 0.000 0.000 0.361 184 F C -0.121 175.897 175.800 0.364 0.000 1.109 184 F CA -0.348 57.726 58.000 0.122 0.000 1.031 184 F CB 1.131 40.059 39.000 -0.119 0.000 1.234 184 F HN 0.725 nan 8.300 nan 0.000 0.445 185 W N 5.084 126.630 121.300 0.410 0.000 3.107 185 W HA 0.804 5.464 4.660 0.000 0.000 0.331 185 W C -1.844 174.701 176.519 0.045 0.000 1.204 185 W CA -1.689 55.812 57.345 0.260 0.000 1.184 185 W CB 0.857 30.387 29.460 0.117 0.000 1.421 185 W HN 0.428 nan 8.180 nan 0.000 0.544 186 I N -0.347 120.285 120.570 0.103 0.000 2.750 186 I HA 0.632 4.803 4.170 0.000 0.000 0.308 186 I C -2.534 173.722 176.117 0.232 0.000 1.016 186 I CA -3.137 58.124 61.300 -0.065 0.000 1.098 186 I CB 1.675 39.526 38.000 -0.249 0.000 1.279 186 I HN -0.078 nan 8.210 nan 0.000 0.454 187 P HA 0.056 nan 4.420 nan 0.000 0.262 187 P C 0.137 177.395 177.300 -0.069 0.000 1.182 187 P CA 0.215 63.260 63.100 -0.092 0.000 0.761 187 P CB 0.328 31.720 31.700 -0.513 0.000 0.795 188 G N 2.893 111.557 108.800 -0.228 0.000 2.305 188 G HA2 0.210 4.170 3.960 0.000 0.000 0.243 188 G HA3 0.210 4.170 3.960 0.000 0.000 0.243 188 G C -0.494 174.221 174.900 -0.309 0.000 1.288 188 G CA 0.206 45.155 45.100 -0.251 0.000 0.901 188 G HN 0.507 nan 8.290 nan 0.000 0.516 189 D N 1.394 121.739 120.400 -0.092 0.000 2.886 189 D HA 0.103 4.743 4.640 0.000 0.000 0.216 189 D C -0.343 176.055 176.300 0.163 0.000 1.256 189 D CA -0.592 53.400 54.000 -0.014 0.000 0.844 189 D CB 1.213 42.157 40.800 0.240 0.000 1.669 189 D HN 0.223 nan 8.370 nan 0.000 0.513 190 Y N 0.925 121.288 120.300 0.105 0.000 2.511 190 Y HA 0.188 4.738 4.550 0.000 0.000 0.279 190 Y C 1.507 177.302 175.900 -0.175 0.000 1.157 190 Y CA 0.176 58.342 58.100 0.110 0.000 1.300 190 Y CB 0.401 38.700 38.460 -0.268 0.000 1.052 190 Y HN 0.356 nan 8.280 nan 0.000 0.529 191 D N -2.286 118.096 120.400 -0.029 0.000 2.348 191 D HA 0.074 4.714 4.640 0.000 0.000 0.283 191 D C 0.344 176.458 176.300 -0.309 0.000 1.096 191 D CA 0.582 54.449 54.000 -0.222 0.000 0.863 191 D CB 1.155 42.021 40.800 0.110 0.000 1.465 191 D HN 0.077 nan 8.370 nan 0.000 0.515 192 T N -0.260 114.320 114.554 0.043 0.000 2.883 192 T HA 0.363 4.713 4.350 0.000 0.000 0.301 192 T C -0.966 173.839 174.700 0.175 0.000 1.158 192 T CA -0.294 61.843 62.100 0.061 0.000 1.007 192 T CB 1.859 70.611 68.868 -0.192 0.000 1.186 192 T HN -0.289 nan 8.240 nan 0.000 0.499 193 Q N 0.971 120.826 119.800 0.092 0.000 2.112 193 Q HA 0.310 4.651 4.340 0.000 0.000 0.222 193 Q C 0.155 176.081 176.000 -0.123 0.000 0.798 193 Q CA -0.123 55.710 55.803 0.049 0.000 1.060 193 Q CB 0.840 29.643 28.738 0.108 0.000 1.184 193 Q HN 0.643 nan 8.270 nan 0.000 0.475 194 E N 0.671 120.669 120.200 -0.336 0.000 2.424 194 E HA 0.051 4.401 4.350 0.000 0.000 0.237 194 E C -0.902 175.346 176.600 -0.587 0.000 1.381 194 E CA -0.075 56.080 56.400 -0.408 0.000 1.587 194 E CB 0.075 29.570 29.700 -0.341 0.000 1.398 194 E HN 0.262 nan 8.360 nan 0.000 0.439 195 Y N 0.304 120.474 120.300 -0.217 0.000 2.419 195 Y HA 0.164 4.715 4.550 0.000 0.000 0.328 195 Y C 0.929 176.669 175.900 -0.267 0.000 1.162 195 Y CA -1.313 56.644 58.100 -0.239 0.000 1.174 195 Y CB 0.720 39.058 38.460 -0.203 0.000 1.228 195 Y HN -0.038 nan 8.280 nan 0.000 0.473 196 D N 0.773 121.132 120.400 -0.068 0.000 2.372 196 D HA 0.017 4.657 4.640 0.000 0.000 0.243 196 D C -0.612 175.634 176.300 -0.091 0.000 1.121 196 D CA 0.291 54.243 54.000 -0.080 0.000 0.898 196 D CB 0.534 41.286 40.800 -0.079 0.000 1.202 196 D HN 0.408 nan 8.370 nan 0.000 0.428 197 Y N 0.258 120.617 120.300 0.098 0.000 2.357 197 Y HA 0.127 4.677 4.550 0.000 0.000 0.340 197 Y C 1.208 177.009 175.900 -0.164 0.000 1.260 197 Y CA 0.323 58.410 58.100 -0.022 0.000 1.425 197 Y CB 0.852 39.365 38.460 0.089 0.000 1.326 197 Y HN 0.056 nan 8.280 nan 0.000 0.580 198 T N 3.778 118.063 114.554 -0.447 0.000 2.863 198 T HA 0.574 4.924 4.350 0.000 0.000 0.285 198 T C -0.699 173.721 174.700 -0.467 0.000 1.009 198 T CA -0.663 61.097 62.100 -0.565 0.000 0.989 198 T CB 0.749 68.889 68.868 -1.214 0.000 1.004 198 T HN 0.318 nan 8.240 nan 0.000 0.455 199 I N 3.346 123.781 120.570 -0.224 0.000 2.355 199 I HA 0.570 4.741 4.170 0.000 0.000 0.288 199 I C 0.184 176.234 176.117 -0.112 0.000 0.999 199 I CA -0.332 60.789 61.300 -0.298 0.000 1.163 199 I CB 1.199 38.980 38.000 -0.365 0.000 1.316 199 I HN 0.748 nan 8.210 nan 0.000 0.454 200 S N 5.749 121.437 115.700 -0.019 0.000 2.611 200 S HA 0.576 5.046 4.470 0.000 0.000 0.268 200 S C -0.752 173.876 174.600 0.047 0.000 1.156 200 S CA -1.241 57.009 58.200 0.083 0.000 0.817 200 S CB 1.891 65.249 63.200 0.263 0.000 1.122 200 S HN 0.383 nan 8.310 nan 0.000 0.466 201 R N 0.588 121.104 120.500 0.027 0.000 2.738 201 R HA 0.326 4.666 4.340 0.000 0.000 0.268 201 R C 1.387 177.679 176.300 -0.012 0.000 1.062 201 R CA -0.351 55.751 56.100 0.004 0.000 1.158 201 R CB -0.331 29.964 30.300 -0.009 0.000 1.046 201 R HN 0.778 nan 8.270 nan 0.000 0.493 202 L N 0.819 122.019 121.223 -0.038 0.000 2.083 202 L HA -0.206 4.134 4.340 0.000 0.000 0.209 202 L C 2.183 178.965 176.870 -0.145 0.000 1.083 202 L CA 1.825 56.603 54.840 -0.104 0.000 0.752 202 L CB -0.563 41.418 42.059 -0.130 0.000 0.899 202 L HN 0.661 nan 8.230 nan 0.000 0.433 203 S N -0.972 114.664 115.700 -0.107 0.000 2.507 203 S HA -0.126 4.345 4.470 0.000 0.000 0.235 203 S C 1.462 176.016 174.600 -0.077 0.000 0.988 203 S CA 0.727 58.869 58.200 -0.096 0.000 0.944 203 S CB -0.206 62.952 63.200 -0.071 0.000 0.762 203 S HN 0.517 nan 8.310 nan 0.000 0.526 204 E N 0.456 120.622 120.200 -0.057 0.000 2.472 204 E HA 0.290 4.641 4.350 0.000 0.000 0.196 204 E C 1.446 178.033 176.600 -0.022 0.000 1.033 204 E CA -0.036 56.355 56.400 -0.015 0.000 0.886 204 E CB -0.093 29.628 29.700 0.036 0.000 0.944 204 E HN 0.528 nan 8.360 nan 0.000 0.492 205 I N 1.211 121.691 120.570 -0.149 0.000 2.163 205 I HA -0.317 3.854 4.170 0.000 0.000 0.243 205 I C 2.664 178.628 176.117 -0.256 0.000 1.085 205 I CA 1.196 62.282 61.300 -0.357 0.000 1.347 205 I CB -0.241 37.307 38.000 -0.754 0.000 1.044 205 I HN 0.066 nan 8.210 nan 0.000 0.408 206 R N 1.145 121.519 120.500 -0.209 0.000 2.112 206 R HA -0.211 4.129 4.340 0.000 0.000 0.242 206 R C 2.264 178.518 176.300 -0.077 0.000 1.137 206 R CA 2.131 58.142 56.100 -0.149 0.000 0.944 206 R CB -0.715 29.512 30.300 -0.122 0.000 0.857 206 R HN 0.450 nan 8.270 nan 0.000 0.435 207 G N 0.060 108.836 108.800 -0.041 0.000 2.471 207 G HA2 -0.133 3.827 3.960 0.000 0.000 0.219 207 G HA3 -0.133 3.827 3.960 0.000 0.000 0.219 207 G C 1.300 176.218 174.900 0.030 0.000 1.125 207 G CA 0.425 45.521 45.100 -0.007 0.000 0.775 207 G HN 0.292 nan 8.290 nan 0.000 0.548 208 L N -0.672 120.598 121.223 0.079 0.000 2.554 208 L HA 0.269 4.609 4.340 0.000 0.000 0.225 208 L C 2.489 179.478 176.870 0.198 0.000 1.104 208 L CA -0.145 54.794 54.840 0.164 0.000 0.866 208 L CB -0.098 42.140 42.059 0.298 0.000 1.047 208 L HN 0.124 nan 8.230 nan 0.000 0.468 209 M N 0.760 120.439 119.600 0.132 0.000 2.082 209 M HA -0.243 4.238 4.480 0.000 0.000 0.258 209 M C 2.518 178.821 176.300 0.005 0.000 1.069 209 M CA 1.944 57.293 55.300 0.081 0.000 1.102 209 M CB -0.423 32.126 32.600 -0.086 0.000 1.336 209 M HN -0.005 nan 8.290 nan 0.000 0.404 210 K N 0.545 120.937 120.400 -0.014 0.000 2.044 210 K HA -0.207 4.113 4.320 0.000 0.000 0.210 210 K C 1.833 178.422 176.600 -0.018 0.000 1.049 210 K CA 2.137 58.408 56.287 -0.025 0.000 0.927 210 K CB -1.003 31.487 32.500 -0.018 0.000 0.713 210 K HN 0.836 nan 8.250 nan 0.000 0.443 211 E N -0.605 119.595 120.200 0.001 0.000 2.274 211 E HA -0.011 4.339 4.350 0.000 0.000 0.194 211 E C 2.032 178.611 176.600 -0.035 0.000 0.996 211 E CA 0.977 57.374 56.400 -0.006 0.000 0.840 211 E CB -0.316 29.388 29.700 0.007 0.000 0.772 211 E HN 0.454 nan 8.360 nan 0.000 0.491 212 A N 1.795 124.585 122.820 -0.050 0.000 2.066 212 A HA 0.048 4.368 4.320 0.000 0.000 0.218 212 A C 1.504 178.932 177.584 -0.259 0.000 1.157 212 A CA 0.313 52.256 52.037 -0.157 0.000 0.670 212 A CB -0.415 18.488 19.000 -0.162 0.000 0.804 212 A HN 0.226 nan 8.150 nan 0.000 0.453 213 I N 2.578 123.018 120.570 -0.217 0.000 2.260 213 I HA 0.099 4.270 4.170 0.000 0.000 0.297 213 I C 0.586 176.695 176.117 -0.012 0.000 1.143 213 I CA -0.313 60.832 61.300 -0.257 0.000 1.271 213 I CB 0.320 38.199 38.000 -0.202 0.000 1.461 213 I HN 0.246 nan 8.210 nan 0.000 0.530 214 T N 3.570 118.200 114.554 0.125 0.000 2.881 214 T HA 0.484 4.834 4.350 0.000 0.000 0.278 214 T C -2.478 172.355 174.700 0.222 0.000 0.982 214 T CA -2.025 60.174 62.100 0.166 0.000 0.989 214 T CB 1.113 70.081 68.868 0.167 0.000 1.058 214 T HN 0.121 nan 8.240 nan 0.000 0.529 215 P HA 0.328 nan 4.420 nan 0.000 0.271 215 P C -0.522 176.865 177.300 0.145 0.000 1.216 215 P CA -0.381 62.799 63.100 0.133 0.000 0.776 215 P CB 0.401 32.159 31.700 0.097 0.000 0.881 216 N N 0.185 118.955 118.700 0.118 0.000 2.494 216 N HA 0.088 4.828 4.740 0.000 0.000 0.270 216 N C 0.791 176.349 175.510 0.081 0.000 1.285 216 N CA -0.372 52.742 53.050 0.106 0.000 0.812 216 N CB 1.645 40.151 38.487 0.031 0.000 1.557 216 N HN 0.210 nan 8.380 nan 0.000 0.487 217 S N 0.211 115.965 115.700 0.090 0.000 2.419 217 S HA -0.045 4.425 4.470 0.000 0.000 0.233 217 S C 0.818 175.409 174.600 -0.015 0.000 1.016 217 S CA 0.598 58.797 58.200 -0.001 0.000 0.974 217 S CB -0.076 63.096 63.200 -0.048 0.000 0.786 217 S HN 0.471 nan 8.310 nan 0.000 0.492 218 S N 1.325 117.042 115.700 0.029 0.000 2.720 218 S HA 0.480 4.950 4.470 0.000 0.000 0.278 218 S C -1.556 173.071 174.600 0.044 0.000 1.172 218 S CA -0.790 57.447 58.200 0.060 0.000 1.019 218 S CB 1.036 64.316 63.200 0.134 0.000 1.049 218 S HN 0.588 nan 8.310 nan 0.000 0.483 219 Q N 2.041 121.891 119.800 0.083 0.000 2.327 219 Q HA 0.532 4.872 4.340 0.000 0.000 0.265 219 Q C -1.728 174.330 176.000 0.096 0.000 0.993 219 Q CA -0.993 54.865 55.803 0.091 0.000 0.885 219 Q CB 1.515 30.327 28.738 0.123 0.000 1.379 219 Q HN 0.390 nan 8.270 nan 0.000 0.408 220 T N 3.070 117.657 114.554 0.056 0.000 3.209 220 T HA 0.387 4.738 4.350 0.000 0.000 0.366 220 T C -2.734 171.816 174.700 -0.251 0.000 1.293 220 T CA -1.103 60.974 62.100 -0.040 0.000 1.417 220 T CB 0.868 69.738 68.868 0.004 0.000 1.013 220 T HN 0.406 nan 8.240 nan 0.000 0.572 221 P HA 0.208 nan 4.420 nan 0.000 0.269 221 P C 0.201 177.257 177.300 -0.406 0.000 1.215 221 P CA -0.449 62.451 63.100 -0.333 0.000 0.780 221 P CB 0.364 31.912 31.700 -0.253 0.000 0.898 222 F N -1.184 118.431 119.950 -0.559 0.000 2.784 222 F HA 0.513 5.040 4.527 0.000 0.000 0.323 222 F C 0.254 175.778 175.800 -0.459 0.000 1.085 222 F CA -0.397 57.285 58.000 -0.529 0.000 1.196 222 F CB 0.261 38.839 39.000 -0.703 0.000 1.053 222 F HN 0.258 nan 8.300 nan 0.000 0.578 223 S N 0.119 115.320 115.700 -0.832 0.000 2.542 223 S HA 0.170 4.640 4.470 0.000 0.000 0.276 223 S C 0.002 174.308 174.600 -0.490 0.000 1.148 223 S CA -0.491 57.361 58.200 -0.580 0.000 0.886 223 S CB 1.635 64.429 63.200 -0.676 0.000 1.109 223 S HN 0.310 nan 8.310 nan 0.000 0.458 224 Q N 1.422 121.045 119.800 -0.295 0.000 2.364 224 Q HA -0.058 4.283 4.340 0.000 0.000 0.209 224 Q C 0.877 176.705 176.000 -0.286 0.000 0.977 224 Q CA 1.766 57.422 55.803 -0.245 0.000 0.885 224 Q CB -0.059 28.586 28.738 -0.155 0.000 0.941 224 Q HN 0.802 nan 8.270 nan 0.000 0.464 225 T N -4.055 110.311 114.554 -0.312 0.000 3.339 225 T HA 0.400 4.750 4.350 0.000 0.000 0.292 225 T C 0.162 174.674 174.700 -0.314 0.000 1.012 225 T CA -0.184 61.730 62.100 -0.311 0.000 0.937 225 T CB 0.806 69.546 68.868 -0.215 0.000 1.164 225 T HN 0.148 nan 8.240 nan 0.000 0.509 226 G N 1.511 110.001 108.800 -0.516 0.000 2.338 226 G HA2 0.589 4.549 3.960 0.000 0.000 0.298 226 G HA3 0.589 4.549 3.960 0.000 0.000 0.298 226 G C -0.288 174.371 174.900 -0.402 0.000 1.140 226 G CA -0.454 44.268 45.100 -0.630 0.000 0.860 226 G HN 0.870 nan 8.290 nan 0.000 0.470 227 V N 0.124 120.007 119.914 -0.051 0.000 3.102 227 V HA 0.678 4.798 4.120 0.000 0.000 0.312 227 V C -0.372 175.865 176.094 0.238 0.000 1.135 227 V CA -1.231 61.115 62.300 0.077 0.000 1.022 227 V CB 1.648 33.532 31.823 0.103 0.000 1.056 227 V HN 0.746 nan 8.190 nan 0.000 0.436 228 Q N 0.985 120.944 119.800 0.265 0.000 2.199 228 Q HA 0.608 4.948 4.340 0.000 0.000 0.232 228 Q C -0.015 176.120 176.000 0.226 0.000 0.969 228 Q CA -0.315 55.696 55.803 0.346 0.000 0.925 228 Q CB 1.698 30.639 28.738 0.340 0.000 1.198 228 Q HN 1.032 nan 8.270 nan 0.000 0.494 229 T N -2.718 111.963 114.554 0.210 0.000 2.945 229 T HA 0.696 5.046 4.350 0.000 0.000 0.286 229 T C -0.240 174.492 174.700 0.054 0.000 1.025 229 T CA -0.876 61.302 62.100 0.131 0.000 1.039 229 T CB 1.330 70.328 68.868 0.217 0.000 1.068 229 T HN 0.631 nan 8.240 nan 0.000 0.497 230 A N 1.747 124.387 122.820 -0.299 0.000 2.477 230 A HA 0.544 4.864 4.320 0.000 0.000 0.246 230 A C -0.146 177.397 177.584 -0.068 0.000 1.078 230 A CA -0.587 51.250 52.037 -0.333 0.000 0.770 230 A CB -0.311 18.274 19.000 -0.693 0.000 1.011 230 A HN 0.945 nan 8.150 nan 0.000 0.494 231 L N 2.925 124.118 121.223 -0.051 0.000 2.307 231 L HA 0.743 5.083 4.340 0.000 0.000 0.284 231 L C -0.370 176.507 176.870 0.012 0.000 1.023 231 L CA -0.447 54.397 54.840 0.006 0.000 0.810 231 L CB 1.488 43.464 42.059 -0.139 0.000 1.231 231 L HN 0.772 nan 8.230 nan 0.000 0.423 232 M N 6.163 125.826 119.600 0.105 0.000 2.336 232 M HA 0.681 5.161 4.480 0.000 0.000 0.342 232 M C -1.322 175.134 176.300 0.260 0.000 1.128 232 M CA -0.081 55.265 55.300 0.077 0.000 1.016 232 M CB 1.401 33.935 32.600 -0.109 0.000 1.665 232 M HN 0.616 nan 8.290 nan 0.000 0.445 233 M N 3.575 123.277 119.600 0.171 0.000 2.518 233 M HA 0.497 4.978 4.480 0.000 0.000 0.300 233 M C -1.071 175.276 176.300 0.079 0.000 1.175 233 M CA -0.826 54.593 55.300 0.199 0.000 0.890 233 M CB 2.519 35.205 32.600 0.144 0.000 1.710 233 M HN 0.581 nan 8.290 nan 0.000 0.453 234 K N 2.039 122.469 120.400 0.050 0.000 2.413 234 K HA 0.493 4.813 4.320 0.000 0.000 0.257 234 K C -0.750 175.687 176.600 -0.271 0.000 0.946 234 K CA -0.279 55.869 56.287 -0.232 0.000 0.823 234 K CB 1.672 34.116 32.500 -0.095 0.000 1.109 234 K HN 0.859 nan 8.250 nan 0.000 0.427 235 T N 0.301 114.599 114.554 -0.426 0.000 2.918 235 T HA 0.166 4.516 4.350 0.000 0.000 0.283 235 T C 0.673 175.281 174.700 -0.152 0.000 1.001 235 T CA -0.548 61.364 62.100 -0.313 0.000 1.041 235 T CB 1.110 69.720 68.868 -0.430 0.000 1.028 235 T HN 0.462 nan 8.240 nan 0.000 0.511 236 D N 0.608 120.996 120.400 -0.020 0.000 2.263 236 D HA -0.070 4.570 4.640 0.000 0.000 0.208 236 D C 1.318 177.605 176.300 -0.021 0.000 0.971 236 D CA 1.047 55.041 54.000 -0.010 0.000 0.867 236 D CB -0.047 40.771 40.800 0.029 0.000 0.929 236 D HN 0.793 nan 8.370 nan 0.000 0.492 237 D N -1.041 119.345 120.400 -0.022 0.000 2.336 237 D HA 0.155 4.796 4.640 0.000 0.000 0.228 237 D C 1.221 177.504 176.300 -0.028 0.000 1.120 237 D CA 0.346 54.342 54.000 -0.007 0.000 0.839 237 D CB 0.149 40.963 40.800 0.023 0.000 0.932 237 D HN 0.184 nan 8.370 nan 0.000 0.509 238 G N 0.789 109.533 108.800 -0.094 0.000 2.143 238 G HA2 -0.253 3.707 3.960 0.000 0.000 0.249 238 G HA3 -0.253 3.707 3.960 0.000 0.000 0.249 238 G C 0.071 174.869 174.900 -0.169 0.000 0.981 238 G CA 0.009 45.040 45.100 -0.115 0.000 0.665 238 G HN 0.373 nan 8.290 nan 0.000 0.528 239 L N -0.878 120.199 121.223 -0.243 0.000 2.375 239 L HA 0.734 5.074 4.340 0.000 0.000 0.268 239 L C 0.072 176.637 176.870 -0.508 0.000 1.058 239 L CA -1.376 53.323 54.840 -0.235 0.000 0.803 239 L CB 1.059 43.032 42.059 -0.144 0.000 1.212 239 L HN 0.060 nan 8.230 nan 0.000 0.451 240 Y N 1.520 121.721 120.300 -0.165 0.000 2.350 240 Y HA 0.579 5.129 4.550 0.000 0.000 0.338 240 Y C -0.179 175.619 175.900 -0.171 0.000 0.961 240 Y CA -0.444 57.551 58.100 -0.174 0.000 1.100 240 Y CB 1.665 40.014 38.460 -0.184 0.000 1.179 240 Y HN 0.255 nan 8.280 nan 0.000 0.454 241 I N 3.695 124.248 120.570 -0.027 0.000 2.498 241 I HA 0.329 4.499 4.170 0.000 0.000 0.290 241 I C -0.836 175.281 176.117 -0.000 0.000 1.032 241 I CA -0.837 60.449 61.300 -0.023 0.000 1.073 241 I CB 1.867 39.855 38.000 -0.019 0.000 1.251 241 I HN 0.580 nan 8.210 nan 0.000 0.426 242 N N 7.484 126.179 118.700 -0.008 0.000 2.314 242 N HA 0.555 5.295 4.740 0.000 0.000 0.294 242 N C -1.723 173.763 175.510 -0.040 0.000 1.029 242 N CA -0.412 52.623 53.050 -0.025 0.000 0.845 242 N CB 2.008 40.479 38.487 -0.027 0.000 1.321 242 N HN 0.547 nan 8.380 nan 0.000 0.481 243 L N 3.387 124.552 121.223 -0.096 0.000 2.333 243 L HA 0.519 4.859 4.340 0.000 0.000 0.280 243 L C -0.080 176.739 176.870 -0.086 0.000 1.004 243 L CA -0.597 54.125 54.840 -0.196 0.000 0.820 243 L CB 1.697 43.494 42.059 -0.437 0.000 1.247 243 L HN 0.593 nan 8.230 nan 0.000 0.416 244 H N 1.726 120.684 119.070 -0.188 0.000 2.883 244 H HA 0.413 4.969 4.556 0.000 0.000 0.277 244 H C -1.644 173.641 175.328 -0.072 0.000 1.451 244 H CA -0.692 55.295 56.048 -0.101 0.000 1.157 244 H CB 2.583 32.306 29.762 -0.065 0.000 1.851 244 H HN 0.740 nan 8.280 nan 0.000 0.566 245 E N 0.798 120.721 120.200 -0.462 0.000 2.433 245 E HA 0.753 5.103 4.350 0.000 0.000 0.273 245 E C -1.793 174.553 176.600 -0.424 0.000 0.950 245 E CA -1.332 54.880 56.400 -0.313 0.000 0.796 245 E CB 3.004 32.609 29.700 -0.159 0.000 1.330 245 E HN 0.572 nan 8.360 nan 0.000 0.455 246 A N 0.683 123.408 122.820 -0.159 0.000 2.449 246 A HA 0.713 5.034 4.320 0.000 0.000 0.302 246 A C -0.224 177.385 177.584 0.041 0.000 1.048 246 A CA -0.369 51.613 52.037 -0.092 0.000 0.708 246 A CB 1.403 20.342 19.000 -0.101 0.000 1.274 246 A HN 1.792 nan 8.150 nan 0.000 0.410 247 A N 0.362 123.200 122.820 0.030 0.000 2.648 247 A HA -0.082 4.238 4.320 0.000 0.000 0.297 247 A C 0.033 177.648 177.584 0.051 0.000 1.467 247 A CA 0.638 52.716 52.037 0.069 0.000 0.731 247 A CB -2.164 16.917 19.000 0.135 0.000 1.085 247 A HN 2.108 nan 8.150 nan 0.000 0.437 248 L N 0.954 122.207 121.223 0.050 0.000 2.451 248 L HA 0.519 4.859 4.340 0.000 0.000 0.272 248 L C -0.113 176.833 176.870 0.127 0.000 1.258 248 L CA 0.388 55.277 54.840 0.082 0.000 1.132 248 L CB 0.217 42.331 42.059 0.092 0.000 1.361 248 L HN 0.474 nan 8.230 nan 0.000 0.438 249 V N 3.856 123.842 119.914 0.119 0.000 2.588 249 V HA 0.395 4.515 4.120 0.000 0.000 0.304 249 V C -0.264 175.923 176.094 0.155 0.000 1.042 249 V CA -0.868 61.510 62.300 0.131 0.000 0.877 249 V CB 1.694 33.584 31.823 0.111 0.000 0.996 249 V HN 0.609 nan 8.190 nan 0.000 0.425 250 D N 2.700 123.187 120.400 0.146 0.000 2.699 250 D HA -0.225 4.415 4.640 0.000 0.000 0.239 250 D C -0.809 175.635 176.300 0.239 0.000 1.136 250 D CA 1.334 55.417 54.000 0.140 0.000 0.668 250 D CB -0.741 40.124 40.800 0.109 0.000 1.060 250 D HN 0.604 nan 8.370 nan 0.000 0.429 251 Y N -1.063 119.267 120.300 0.050 0.000 2.662 251 Y HA 0.305 4.856 4.550 0.000 0.000 0.334 251 Y C -0.669 175.274 175.900 0.072 0.000 1.185 251 Y CA -0.703 57.426 58.100 0.048 0.000 1.074 251 Y CB 1.263 39.750 38.460 0.046 0.000 1.330 251 Y HN -0.133 nan 8.280 nan 0.000 0.458 252 S N 1.962 117.562 115.700 -0.166 0.000 2.565 252 S HA 0.285 4.755 4.470 0.000 0.000 0.274 252 S C -0.256 174.431 174.600 0.145 0.000 1.309 252 S CA -0.465 57.731 58.200 -0.006 0.000 1.043 252 S CB 0.268 63.390 63.200 -0.129 0.000 0.939 252 S HN 0.828 nan 8.310 nan 0.000 0.504 253 C N 7.122 126.520 119.300 0.164 0.000 2.596 253 C HA 0.228 4.688 4.460 0.000 0.000 0.414 253 C C 0.600 175.568 174.990 -0.038 0.000 1.396 253 C CA -0.208 58.866 59.018 0.093 0.000 1.698 253 C CB -1.326 26.484 27.740 0.117 0.000 2.572 253 C HN 0.889 nan 8.230 nan 0.000 0.604 254 M N 7.463 127.045 119.600 -0.031 0.000 2.108 254 M HA 0.359 4.840 4.480 0.000 0.000 0.354 254 M C -0.085 176.134 176.300 -0.137 0.000 1.229 254 M CA 0.019 55.327 55.300 0.013 0.000 1.081 254 M CB 0.182 32.871 32.600 0.149 0.000 1.606 254 M HN 0.814 nan 8.290 nan 0.000 0.467 255 H N 4.563 123.828 119.070 0.326 0.000 2.748 255 H HA 0.607 5.163 4.556 0.000 0.000 0.315 255 H C -0.998 174.568 175.328 0.396 0.000 1.429 255 H CA -0.674 55.593 56.048 0.365 0.000 1.444 255 H CB 1.137 31.180 29.762 0.468 0.000 1.827 255 H HN 0.614 nan 8.280 nan 0.000 0.754 256 L N 1.346 122.901 121.223 0.554 0.000 2.385 256 L HA 0.255 4.595 4.340 0.000 0.000 0.273 256 L C -0.220 176.998 176.870 0.580 0.000 0.990 256 L CA -0.763 54.382 54.840 0.509 0.000 0.821 256 L CB 1.692 43.899 42.059 0.246 0.000 1.279 256 L HN 0.441 nan 8.230 nan 0.000 0.412 257 N N 2.687 121.756 118.700 0.615 0.000 2.424 257 N HA 0.435 5.176 4.740 0.000 0.000 0.271 257 N C -1.223 174.513 175.510 0.376 0.000 0.985 257 N CA -0.477 52.849 53.050 0.460 0.000 0.921 257 N CB 1.472 40.295 38.487 0.560 0.000 1.149 257 N HN 0.394 nan 8.380 nan 0.000 0.492 258 L N 2.882 124.206 121.223 0.168 0.000 2.276 258 L HA 0.389 4.729 4.340 0.000 0.000 0.286 258 L C -0.365 176.443 176.870 -0.103 0.000 1.061 258 L CA -0.326 54.437 54.840 -0.128 0.000 0.807 258 L CB 0.738 42.575 42.059 -0.370 0.000 1.177 258 L HN 0.520 nan 8.230 nan 0.000 0.429 259 D N 3.406 123.740 120.400 -0.110 0.000 2.393 259 D HA 0.052 4.693 4.640 0.000 0.000 0.232 259 D C 0.223 176.431 176.300 -0.155 0.000 1.192 259 D CA -0.206 53.748 54.000 -0.077 0.000 0.882 259 D CB 0.778 41.564 40.800 -0.023 0.000 1.038 259 D HN 0.677 nan 8.370 nan 0.000 0.499 260 D N 2.652 122.964 120.400 -0.147 0.000 2.340 260 D HA -0.056 4.584 4.640 0.000 0.000 0.220 260 D C 0.915 177.140 176.300 -0.124 0.000 1.039 260 D CA 0.234 54.132 54.000 -0.170 0.000 0.866 260 D CB 0.159 40.856 40.800 -0.171 0.000 0.913 260 D HN 0.350 nan 8.370 nan 0.000 0.523 261 K N 0.004 120.348 120.400 -0.094 0.000 2.211 261 K HA 0.016 4.336 4.320 0.000 0.000 0.201 261 K C 1.511 178.066 176.600 -0.074 0.000 1.052 261 K CA 0.751 56.995 56.287 -0.071 0.000 0.973 261 K CB 0.112 32.582 32.500 -0.049 0.000 0.766 261 K HN 0.100 nan 8.250 nan 0.000 0.466 262 N N 0.430 119.080 118.700 -0.082 0.000 2.170 262 N HA -0.012 4.728 4.740 0.000 0.000 0.222 262 N C -0.334 175.114 175.510 -0.103 0.000 1.218 262 N CA 0.143 53.147 53.050 -0.076 0.000 0.889 262 N CB 0.634 39.092 38.487 -0.049 0.000 1.083 262 N HN -0.106 nan 8.380 nan 0.000 0.520 263 M N 0.616 120.122 119.600 -0.157 0.000 2.298 263 M HA -0.135 4.346 4.480 0.000 0.000 0.196 263 M C -1.346 174.836 176.300 -0.196 0.000 0.531 263 M CA 0.336 55.497 55.300 -0.232 0.000 0.459 263 M CB -2.665 29.805 32.600 -0.215 0.000 1.279 263 M HN -0.036 nan 8.290 nan 0.000 0.915 264 V N 0.964 120.774 119.914 -0.174 0.000 2.444 264 V HA 0.544 4.665 4.120 0.000 0.000 0.294 264 V C 0.231 176.307 176.094 -0.031 0.000 1.022 264 V CA -0.642 61.640 62.300 -0.029 0.000 0.850 264 V CB 1.951 33.796 31.823 0.035 0.000 0.992 264 V HN 0.329 nan 8.190 nan 0.000 0.426 265 F N 2.764 122.865 119.950 0.251 0.000 2.375 265 F HA 0.533 5.060 4.527 0.000 0.000 0.333 265 F C 0.602 176.669 175.800 0.444 0.000 1.104 265 F CA 0.045 58.241 58.000 0.327 0.000 1.149 265 F CB 1.116 40.324 39.000 0.347 0.000 1.190 265 F HN 0.476 nan 8.300 nan 0.000 0.533 266 E N 0.582 121.171 120.200 0.648 0.000 2.314 266 E HA 0.300 4.651 4.350 0.000 0.000 0.272 266 E C -1.149 175.815 176.600 0.606 0.000 0.884 266 E CA -0.923 55.820 56.400 0.572 0.000 0.753 266 E CB 1.597 31.555 29.700 0.430 0.000 1.213 266 E HN 0.599 nan 8.360 nan 0.000 0.432 267 S N 3.666 119.708 115.700 0.570 0.000 2.575 267 S HA -0.028 4.443 4.470 0.000 0.000 0.295 267 S C -0.490 174.358 174.600 0.415 0.000 1.267 267 S CA -0.516 57.980 58.200 0.493 0.000 1.074 267 S CB 0.275 63.727 63.200 0.420 0.000 0.829 267 S HN 0.517 nan 8.310 nan 0.000 0.497 268 W N 6.129 127.553 121.300 0.206 0.000 2.453 268 W HA 0.426 5.086 4.660 0.000 0.000 0.310 268 W C -1.555 174.983 176.519 0.031 0.000 1.000 268 W CA -1.397 55.990 57.345 0.069 0.000 1.367 268 W CB 0.709 30.170 29.460 0.002 0.000 1.269 268 W HN 0.684 nan 8.180 nan 0.000 0.418 269 L N 3.965 125.215 121.223 0.045 0.000 2.456 269 L HA 0.368 4.708 4.340 0.000 0.000 0.257 269 L C 1.027 177.930 176.870 0.055 0.000 1.162 269 L CA -0.231 54.642 54.840 0.055 0.000 0.808 269 L CB 0.663 42.681 42.059 -0.068 0.000 1.136 269 L HN 0.148 nan 8.230 nan 0.000 0.466 270 T N 2.503 117.089 114.554 0.052 0.000 2.780 270 T HA 0.269 4.619 4.350 0.000 0.000 0.294 270 T C -2.295 172.270 174.700 -0.225 0.000 0.949 270 T CA -0.975 61.044 62.100 -0.135 0.000 1.074 270 T CB 0.872 69.823 68.868 0.138 0.000 0.910 270 T HN 0.380 nan 8.240 nan 0.000 0.501 271 P HA 0.242 nan 4.420 nan 0.000 0.276 271 P C -0.507 176.777 177.300 -0.027 0.000 1.244 271 P CA -0.556 62.445 63.100 -0.165 0.000 0.801 271 P CB 0.798 32.418 31.700 -0.134 0.000 1.006 272 D N 0.518 120.908 120.400 -0.017 0.000 2.478 272 D HA 0.167 4.808 4.640 0.000 0.000 0.274 272 D C 1.249 177.510 176.300 -0.064 0.000 1.234 272 D CA -0.617 53.366 54.000 -0.028 0.000 1.069 272 D CB -0.418 40.371 40.800 -0.018 0.000 1.113 272 D HN 0.278 nan 8.370 nan 0.000 0.571 273 A N -0.815 121.919 122.820 -0.142 0.000 2.125 273 A HA -0.135 4.185 4.320 0.000 0.000 0.219 273 A C 1.653 179.188 177.584 -0.083 0.000 1.156 273 A CA 1.102 53.050 52.037 -0.149 0.000 0.671 273 A CB -0.559 18.312 19.000 -0.215 0.000 0.794 273 A HN 0.535 nan 8.150 nan 0.000 0.459 274 K N -1.770 118.593 120.400 -0.060 0.000 2.372 274 K HA 0.308 4.628 4.320 0.000 0.000 0.200 274 K C 0.956 177.551 176.600 -0.009 0.000 1.022 274 K CA 0.428 56.697 56.287 -0.030 0.000 1.125 274 K CB 0.374 32.860 32.500 -0.024 0.000 0.855 274 K HN 0.555 nan 8.250 nan 0.000 0.524 275 G N 1.730 110.527 108.800 -0.004 0.000 2.175 275 G HA2 -0.190 3.770 3.960 0.000 0.000 0.244 275 G HA3 -0.190 3.770 3.960 0.000 0.000 0.244 275 G C -0.250 174.624 174.900 -0.045 0.000 0.982 275 G CA -0.123 44.974 45.100 -0.005 0.000 0.641 275 G HN 0.276 nan 8.290 nan 0.000 0.527 276 D N 0.123 120.501 120.400 -0.038 0.000 2.354 276 D HA 0.502 5.142 4.640 0.000 0.000 0.247 276 D C 0.898 177.139 176.300 -0.098 0.000 1.138 276 D CA 0.034 53.989 54.000 -0.075 0.000 0.958 276 D CB 0.714 41.480 40.800 -0.057 0.000 1.144 276 D HN 0.299 nan 8.370 nan 0.000 0.458 277 K N -0.014 120.288 120.400 -0.164 0.000 2.934 277 K HA 0.465 4.786 4.320 0.000 0.000 0.210 277 K C -0.164 176.272 176.600 -0.273 0.000 1.122 277 K CA -0.542 55.626 56.287 -0.199 0.000 1.033 277 K CB 1.289 33.649 32.500 -0.233 0.000 0.779 277 K HN 0.609 nan 8.250 nan 0.000 0.459 278 G N 0.980 109.650 108.800 -0.218 0.000 2.634 278 G HA2 -0.085 3.875 3.960 0.000 0.000 0.568 278 G HA3 -0.085 3.875 3.960 0.000 0.000 0.568 278 G C -1.786 172.952 174.900 -0.269 0.000 1.495 278 G CA -1.063 43.898 45.100 -0.231 0.000 0.903 278 G HN 0.073 nan 8.290 nan 0.000 0.646 279 Y N 2.805 122.987 120.300 -0.197 0.000 2.367 279 Y HA 0.692 5.242 4.550 0.000 0.000 0.342 279 Y C 0.824 176.569 175.900 -0.259 0.000 0.979 279 Y CA -0.654 57.334 58.100 -0.188 0.000 1.161 279 Y CB 1.403 39.822 38.460 -0.068 0.000 1.155 279 Y HN 0.442 nan 8.280 nan 0.000 0.503 280 M N 3.509 122.847 119.600 -0.437 0.000 2.508 280 M HA 0.415 4.895 4.480 0.000 0.000 0.327 280 M C -0.799 175.201 176.300 -0.500 0.000 1.160 280 M CA -0.767 54.145 55.300 -0.647 0.000 0.980 280 M CB 1.970 33.622 32.600 -1.580 0.000 1.693 280 M HN 0.595 nan 8.290 nan 0.000 0.452 281 Q N 1.837 121.448 119.800 -0.315 0.000 2.269 281 Q HA 0.371 4.711 4.340 0.000 0.000 0.263 281 Q C -0.924 174.983 176.000 -0.154 0.000 0.983 281 Q CA -0.297 55.304 55.803 -0.337 0.000 0.777 281 Q CB 1.916 30.407 28.738 -0.412 0.000 1.273 281 Q HN 0.904 nan 8.270 nan 0.000 0.440 282 T N 1.708 116.226 114.554 -0.060 0.000 2.926 282 T HA 0.385 4.735 4.350 0.000 0.000 0.307 282 T C -2.130 172.566 174.700 -0.008 0.000 1.059 282 T CA -0.974 61.161 62.100 0.058 0.000 1.122 282 T CB 0.620 69.564 68.868 0.126 0.000 0.972 282 T HN 0.399 nan 8.240 nan 0.000 0.545 283 P HA 0.408 nan 4.420 nan 0.000 0.280 283 P C -0.418 176.939 177.300 0.094 0.000 1.244 283 P CA -0.531 62.615 63.100 0.078 0.000 0.784 283 P CB 0.217 31.945 31.700 0.047 0.000 0.913 284 C N 1.316 120.724 119.300 0.180 0.000 3.288 284 C HA 0.668 5.129 4.460 0.000 0.000 0.318 284 C C -1.121 174.025 174.990 0.259 0.000 1.356 284 C CA -0.815 58.317 59.018 0.190 0.000 1.359 284 C CB 1.664 29.510 27.740 0.176 0.000 1.688 284 C HN 0.495 nan 8.230 nan 0.000 0.467 285 N N 0.574 119.359 118.700 0.141 0.000 2.265 285 N HA 0.661 5.401 4.740 0.000 0.000 0.300 285 N C -0.328 175.161 175.510 -0.036 0.000 1.148 285 N CA -0.118 52.920 53.050 -0.021 0.000 0.772 285 N CB 2.244 40.620 38.487 -0.184 0.000 1.434 285 N HN 1.043 nan 8.380 nan 0.000 0.481 286 T N -1.703 112.767 114.554 -0.139 0.000 2.766 286 T HA 0.390 4.740 4.350 0.000 0.000 0.295 286 T C -2.433 171.926 174.700 -0.569 0.000 1.024 286 T CA -1.095 60.691 62.100 -0.523 0.000 1.018 286 T CB 0.448 69.133 68.868 -0.304 0.000 1.002 286 T HN 0.161 nan 8.240 nan 0.000 0.532 287 P HA 0.137 nan 4.420 nan 0.000 0.271 287 P C -0.557 176.517 177.300 -0.378 0.000 1.233 287 P CA -0.490 62.401 63.100 -0.350 0.000 0.789 287 P CB 0.237 31.812 31.700 -0.208 0.000 0.951 288 W N 0.952 122.103 121.300 -0.248 0.000 2.137 288 W HA 0.279 4.939 4.660 0.000 0.000 0.344 288 W C 0.719 177.029 176.519 -0.347 0.000 1.286 288 W CA 0.341 57.504 57.345 -0.303 0.000 1.240 288 W CB -0.000 29.307 29.460 -0.255 0.000 1.141 288 W HN 0.124 nan 8.180 nan 0.000 0.579 289 R N 1.113 121.415 120.500 -0.330 0.000 2.514 289 R HA 0.590 4.931 4.340 0.000 0.000 0.301 289 R C -0.302 175.846 176.300 -0.254 0.000 0.962 289 R CA -0.708 55.172 56.100 -0.367 0.000 0.882 289 R CB 1.361 31.269 30.300 -0.653 0.000 1.143 289 R HN 0.412 nan 8.270 nan 0.000 0.452 290 T N -0.525 113.990 114.554 -0.065 0.000 2.861 290 T HA 0.696 5.046 4.350 0.000 0.000 0.287 290 T C -0.301 174.449 174.700 0.084 0.000 1.003 290 T CA -0.783 61.328 62.100 0.019 0.000 0.977 290 T CB 0.987 69.837 68.868 -0.030 0.000 0.996 290 T HN 0.299 nan 8.240 nan 0.000 0.448 291 I N 3.109 123.783 120.570 0.173 0.000 2.390 291 I HA 0.426 4.596 4.170 0.000 0.000 0.283 291 I C -0.427 175.753 176.117 0.106 0.000 1.016 291 I CA -0.641 60.766 61.300 0.178 0.000 1.151 291 I CB 1.255 39.457 38.000 0.337 0.000 1.293 291 I HN 0.611 nan 8.210 nan 0.000 0.458 292 I N 6.828 127.419 120.570 0.035 0.000 2.336 292 I HA 0.530 4.700 4.170 0.000 0.000 0.292 292 I C -0.523 175.573 176.117 -0.035 0.000 0.991 292 I CA -0.773 60.520 61.300 -0.012 0.000 1.227 292 I CB 1.694 39.665 38.000 -0.048 0.000 1.366 292 I HN 0.275 nan 8.210 nan 0.000 0.466 293 V N 5.627 125.492 119.914 -0.082 0.000 2.888 293 V HA 0.750 4.870 4.120 0.000 0.000 0.309 293 V C -0.945 174.907 176.094 -0.403 0.000 1.114 293 V CA 0.032 62.205 62.300 -0.213 0.000 0.940 293 V CB 2.386 34.070 31.823 -0.232 0.000 1.021 293 V HN 0.811 nan 8.190 nan 0.000 0.426 294 S N 2.663 118.111 115.700 -0.421 0.000 2.565 294 S HA 0.446 4.916 4.470 0.000 0.000 0.269 294 S C -0.466 174.057 174.600 -0.128 0.000 1.153 294 S CA 0.143 58.125 58.200 -0.363 0.000 0.835 294 S CB 1.947 65.100 63.200 -0.078 0.000 1.122 294 S HN 1.055 nan 8.310 nan 0.000 0.462 295 D N 0.801 121.289 120.400 0.147 0.000 2.340 295 D HA 0.183 4.823 4.640 0.000 0.000 0.220 295 D C -0.102 176.360 176.300 0.271 0.000 1.039 295 D CA 0.190 54.349 54.000 0.265 0.000 0.866 295 D CB 0.072 41.065 40.800 0.322 0.000 0.913 295 D HN 0.308 nan 8.370 nan 0.000 0.523 296 D N -0.082 120.418 120.400 0.166 0.000 2.549 296 D HA 0.425 5.065 4.640 0.000 0.000 0.251 296 D C 0.868 177.055 176.300 -0.189 0.000 1.153 296 D CA -0.671 53.347 54.000 0.031 0.000 0.861 296 D CB 1.816 42.636 40.800 0.033 0.000 1.207 296 D HN -0.046 nan 8.370 nan 0.000 0.543 297 A N 4.561 127.018 122.820 -0.605 0.000 2.024 297 A HA -0.187 4.133 4.320 0.000 0.000 0.220 297 A C 1.953 179.371 177.584 -0.276 0.000 1.164 297 A CA 1.135 52.661 52.037 -0.851 0.000 0.643 297 A CB -0.203 17.991 19.000 -1.342 0.000 0.806 297 A HN 0.666 nan 8.150 nan 0.000 0.451 298 R N -0.255 120.115 120.500 -0.216 0.000 2.159 298 R HA -0.105 4.235 4.340 0.000 0.000 0.237 298 R C 1.191 177.325 176.300 -0.278 0.000 1.131 298 R CA 1.327 57.304 56.100 -0.205 0.000 0.982 298 R CB -0.296 29.960 30.300 -0.073 0.000 0.868 298 R HN 0.474 nan 8.270 nan 0.000 0.453 299 N N 0.292 118.884 118.700 -0.181 0.000 2.494 299 N HA -0.030 4.710 4.740 0.000 0.000 0.182 299 N C 1.459 176.850 175.510 -0.199 0.000 1.076 299 N CA 0.624 53.580 53.050 -0.157 0.000 0.908 299 N CB 0.120 38.573 38.487 -0.056 0.000 0.967 299 N HN 0.146 nan 8.380 nan 0.000 0.449 300 I N 0.982 121.433 120.570 -0.199 0.000 2.202 300 I HA -0.162 4.009 4.170 0.000 0.000 0.242 300 I C 2.155 178.074 176.117 -0.329 0.000 1.091 300 I CA 0.777 61.975 61.300 -0.170 0.000 1.368 300 I CB -1.138 36.858 38.000 -0.006 0.000 1.058 300 I HN 0.088 nan 8.210 nan 0.000 0.410 301 L N 0.797 121.675 121.223 -0.575 0.000 2.079 301 L HA -0.169 4.172 4.340 0.000 0.000 0.210 301 L C 2.597 178.936 176.870 -0.886 0.000 1.081 301 L CA 1.393 55.694 54.840 -0.898 0.000 0.752 301 L CB -0.740 40.496 42.059 -1.371 0.000 0.896 301 L HN 0.203 nan 8.230 nan 0.000 0.433 302 A N -1.057 121.301 122.820 -0.771 0.000 2.167 302 A HA -0.030 4.290 4.320 0.000 0.000 0.214 302 A C 1.470 178.945 177.584 -0.180 0.000 1.151 302 A CA 0.269 52.097 52.037 -0.348 0.000 0.735 302 A CB -0.209 18.711 19.000 -0.134 0.000 0.802 302 A HN 0.291 nan 8.150 nan 0.000 0.467 303 S N 0.012 115.586 115.700 -0.209 0.000 2.549 303 S HA 0.231 4.701 4.470 0.000 0.000 0.283 303 S C 0.726 175.236 174.600 -0.150 0.000 1.320 303 S CA -0.344 57.761 58.200 -0.158 0.000 1.058 303 S CB 0.194 63.296 63.200 -0.164 0.000 0.882 303 S HN 0.378 nan 8.310 nan 0.000 0.498 304 R N 4.223 124.637 120.500 -0.143 0.000 2.613 304 R HA 0.316 4.656 4.340 0.000 0.000 0.361 304 R C 1.276 177.466 176.300 -0.183 0.000 1.072 304 R CA -0.142 55.890 56.100 -0.113 0.000 1.089 304 R CB -0.638 29.627 30.300 -0.058 0.000 1.343 304 R HN 0.693 nan 8.270 nan 0.000 0.571 305 I N 0.382 120.744 120.570 -0.347 0.000 2.163 305 I HA -0.308 3.862 4.170 0.000 0.000 0.243 305 I C 1.680 177.567 176.117 -0.383 0.000 1.085 305 I CA 1.687 62.620 61.300 -0.611 0.000 1.347 305 I CB -0.289 37.332 38.000 -0.633 0.000 1.044 305 I HN 0.103 nan 8.210 nan 0.000 0.408 306 T N 1.482 115.905 114.554 -0.218 0.000 2.652 306 T HA -0.196 4.154 4.350 0.000 0.000 0.267 306 T C 1.945 176.577 174.700 -0.113 0.000 1.039 306 T CA 1.451 63.466 62.100 -0.141 0.000 1.153 306 T CB -0.509 68.340 68.868 -0.033 0.000 0.863 306 T HN 0.235 nan 8.240 nan 0.000 0.428 307 L N 0.811 122.015 121.223 -0.032 0.000 2.046 307 L HA -0.119 4.221 4.340 0.000 0.000 0.208 307 L C 2.452 179.333 176.870 0.018 0.000 1.077 307 L CA 1.387 56.261 54.840 0.057 0.000 0.747 307 L CB -0.695 41.503 42.059 0.231 0.000 0.896 307 L HN 0.344 nan 8.230 nan 0.000 0.432 308 N N -0.187 118.529 118.700 0.026 0.000 2.223 308 N HA -0.149 4.592 4.740 0.000 0.000 0.185 308 N C 1.631 177.019 175.510 -0.204 0.000 1.016 308 N CA 0.765 53.830 53.050 0.025 0.000 0.863 308 N CB -0.048 38.508 38.487 0.115 0.000 0.983 308 N HN 0.276 nan 8.380 nan 0.000 0.429 309 L N 0.308 121.322 121.223 -0.349 0.000 2.599 309 L HA 0.062 4.402 4.340 0.000 0.000 0.230 309 L C 0.384 177.034 176.870 -0.366 0.000 1.141 309 L CA 0.151 54.625 54.840 -0.609 0.000 0.877 309 L CB -0.279 41.188 42.059 -0.986 0.000 1.009 309 L HN 0.192 nan 8.230 nan 0.000 0.447 310 N N 0.422 118.975 118.700 -0.244 0.000 2.495 310 N HA 0.138 4.878 4.740 0.000 0.000 0.280 310 N C -0.104 175.272 175.510 -0.224 0.000 1.168 310 N CA -0.480 52.472 53.050 -0.164 0.000 0.978 310 N CB 1.075 39.481 38.487 -0.133 0.000 1.191 310 N HN 0.029 nan 8.380 nan 0.000 0.497 311 E N 1.372 121.474 120.200 -0.163 0.000 2.398 311 E HA 0.156 4.506 4.350 0.000 0.000 0.263 311 E C -2.058 174.364 176.600 -0.296 0.000 1.046 311 E CA -1.252 55.031 56.400 -0.195 0.000 0.908 311 E CB -0.054 29.568 29.700 -0.130 0.000 0.963 311 E HN 0.281 nan 8.360 nan 0.000 0.431 312 P HA -0.073 nan 4.420 nan 0.000 0.269 312 P C 0.009 177.131 177.300 -0.297 0.000 1.217 312 P CA -0.265 62.621 63.100 -0.358 0.000 0.783 312 P CB 0.435 31.980 31.700 -0.260 0.000 0.898 313 C N 3.212 122.344 119.300 -0.279 0.000 2.334 313 C HA -0.073 4.388 4.460 0.000 0.000 0.395 313 C C 1.506 176.363 174.990 -0.222 0.000 1.507 313 C CA 0.684 59.556 59.018 -0.242 0.000 1.494 313 C CB -1.632 26.016 27.740 -0.155 0.000 2.509 313 C HN 0.528 nan 8.230 nan 0.000 0.599 314 K N 4.355 124.570 120.400 -0.309 0.000 2.358 314 K HA 0.265 4.585 4.320 0.000 0.000 0.197 314 K C -0.059 176.499 176.600 -0.070 0.000 1.025 314 K CA 0.307 56.464 56.287 -0.216 0.000 1.104 314 K CB 0.246 32.552 32.500 -0.323 0.000 0.855 314 K HN 0.684 nan 8.250 nan 0.000 0.531 315 I N 1.432 121.976 120.570 -0.044 0.000 2.287 315 I HA 0.108 4.279 4.170 0.000 0.000 0.290 315 I C 1.118 177.272 176.117 0.062 0.000 1.069 315 I CA -0.354 61.000 61.300 0.089 0.000 1.237 315 I CB 1.423 39.516 38.000 0.153 0.000 1.418 315 I HN 0.044 nan 8.210 nan 0.000 0.481 316 A N 4.773 127.643 122.820 0.083 0.000 1.969 316 A HA -0.160 4.161 4.320 0.000 0.000 0.218 316 A C 1.575 179.202 177.584 0.071 0.000 1.169 316 A CA 1.491 53.561 52.037 0.055 0.000 0.635 316 A CB -0.270 18.762 19.000 0.053 0.000 0.810 316 A HN 0.806 nan 8.150 nan 0.000 0.445 317 D N -0.800 119.684 120.400 0.141 0.000 2.388 317 D HA 0.413 5.053 4.640 0.000 0.000 0.221 317 D C 1.253 177.611 176.300 0.096 0.000 1.133 317 D CA 0.567 54.664 54.000 0.162 0.000 0.831 317 D CB -0.301 40.649 40.800 0.251 0.000 0.962 317 D HN 0.247 nan 8.370 nan 0.000 0.502 318 A N 1.341 124.129 122.820 -0.054 0.000 1.892 318 A HA -0.107 4.213 4.320 0.000 0.000 0.218 318 A C 2.414 179.760 177.584 -0.396 0.000 1.188 318 A CA 2.311 54.113 52.037 -0.392 0.000 0.631 318 A CB -1.016 17.818 19.000 -0.277 0.000 0.822 318 A HN 0.411 nan 8.150 nan 0.000 0.447 319 A N 0.050 122.773 122.820 -0.161 0.000 2.024 319 A HA -0.106 4.214 4.320 0.000 0.000 0.220 319 A C 2.431 179.985 177.584 -0.050 0.000 1.164 319 A CA 2.360 54.342 52.037 -0.093 0.000 0.643 319 A CB -0.885 18.092 19.000 -0.039 0.000 0.806 319 A HN 1.141 nan 8.150 nan 0.000 0.451 320 S N -1.355 114.348 115.700 0.005 0.000 2.461 320 S HA -0.069 4.402 4.470 0.000 0.000 0.228 320 S C 1.567 176.285 174.600 0.197 0.000 1.005 320 S CA 0.922 59.185 58.200 0.106 0.000 0.942 320 S CB -0.479 62.820 63.200 0.165 0.000 0.776 320 S HN 1.010 nan 8.310 nan 0.000 0.514 321 W N 0.184 121.506 121.300 0.036 0.000 2.701 321 W HA 0.468 5.129 4.660 0.001 0.000 0.254 321 W C -0.823 175.723 176.519 0.043 0.000 1.017 321 W CA -0.325 57.039 57.345 0.032 0.000 1.326 321 W CB 0.072 29.549 29.460 0.027 0.000 0.881 321 W HN -0.071 nan 8.180 nan 0.000 0.647 322 V N 4.721 124.344 119.914 -0.485 0.000 2.470 322 V HA 0.209 4.330 4.120 0.000 0.000 0.276 322 V C 0.077 176.121 176.094 -0.083 0.000 1.040 322 V CA 0.576 62.661 62.300 -0.358 0.000 1.008 322 V CB 0.311 31.843 31.823 -0.484 0.000 0.990 322 V HN -0.023 nan 8.190 nan 0.000 0.477 323 K N 5.201 125.575 120.400 -0.042 0.000 2.498 323 K HA 0.487 4.808 4.320 0.000 0.000 0.254 323 K C -2.871 173.656 176.600 -0.121 0.000 0.933 323 K CA -1.814 54.444 56.287 -0.048 0.000 0.806 323 K CB 2.507 34.995 32.500 -0.020 0.000 1.301 323 K HN 0.285 nan 8.250 nan 0.000 0.432 324 P HA 0.116 nan 4.420 nan 0.000 0.269 324 P C -0.976 176.228 177.300 -0.160 0.000 1.215 324 P CA -0.437 62.528 63.100 -0.224 0.000 0.780 324 P CB 0.565 32.133 31.700 -0.220 0.000 0.898 325 V N 2.249 122.074 119.914 -0.148 0.000 2.569 325 V HA 0.317 4.438 4.120 0.000 0.000 0.301 325 V C -0.099 176.017 176.094 0.038 0.000 1.044 325 V CA -0.620 61.641 62.300 -0.064 0.000 0.874 325 V CB 1.775 33.542 31.823 -0.093 0.000 1.002 325 V HN 0.418 nan 8.190 nan 0.000 0.424 326 K N 4.812 125.252 120.400 0.067 0.000 2.185 326 K HA 0.678 4.999 4.320 0.000 0.000 0.269 326 K C -1.354 175.522 176.600 0.460 0.000 0.987 326 K CA -0.495 55.894 56.287 0.170 0.000 0.865 326 K CB 1.328 33.756 32.500 -0.120 0.000 1.090 326 K HN 0.763 nan 8.250 nan 0.000 0.450 327 Y N 2.499 122.976 120.300 0.295 0.000 2.615 327 Y HA 0.601 5.151 4.550 0.000 0.000 0.341 327 Y C -0.766 175.200 175.900 0.110 0.000 1.089 327 Y CA -1.409 56.831 58.100 0.233 0.000 1.049 327 Y CB 0.948 39.456 38.460 0.081 0.000 1.296 327 Y HN 0.457 nan 8.280 nan 0.000 0.470 328 I N -0.246 120.308 120.570 -0.026 0.000 3.264 328 I HA 1.112 5.282 4.170 0.000 0.000 0.309 328 I C -0.367 175.801 176.117 0.084 0.000 1.099 328 I CA -1.390 59.828 61.300 -0.137 0.000 0.989 328 I CB 2.333 40.237 38.000 -0.160 0.000 1.250 328 I HN 0.975 nan 8.210 nan 0.000 0.478 329 G N 0.590 109.473 108.800 0.138 0.000 2.720 329 G HA2 0.493 4.453 3.960 0.000 0.000 0.295 329 G HA3 0.493 4.453 3.960 0.000 0.000 0.295 329 G C -1.620 173.298 174.900 0.029 0.000 1.437 329 G CA -0.584 44.595 45.100 0.132 0.000 0.886 329 G HN 0.483 nan 8.290 nan 0.000 0.509 330 V N 1.514 121.259 119.914 -0.283 0.000 2.370 330 V HA 0.360 4.480 4.120 0.000 0.000 0.257 330 V C 0.232 176.270 176.094 -0.095 0.000 1.064 330 V CA 0.679 62.703 62.300 -0.459 0.000 0.975 330 V CB 0.144 31.634 31.823 -0.554 0.000 1.067 330 V HN 0.858 nan 8.190 nan 0.000 0.485 331 W N 4.019 125.189 121.300 -0.218 0.000 5.472 331 W HA 0.094 4.754 4.660 0.000 0.000 0.162 331 W C 1.646 178.119 176.519 -0.076 0.000 2.994 331 W CA -0.078 57.183 57.345 -0.140 0.000 1.939 331 W CB -0.384 29.066 29.460 -0.015 0.000 0.947 331 W HN 0.418 nan 8.180 nan 0.000 1.066 332 W N 2.658 123.853 121.300 -0.175 0.000 2.350 332 W HA -0.184 4.476 4.660 0.000 0.000 0.289 332 W C 1.250 177.523 176.519 -0.411 0.000 1.215 332 W CA 2.176 59.267 57.345 -0.424 0.000 1.236 332 W CB -0.207 29.208 29.460 -0.075 0.000 1.130 332 W HN -0.069 nan 8.180 nan 0.000 0.541 333 D N 0.524 120.790 120.400 -0.224 0.000 2.133 333 D HA -0.262 4.379 4.640 0.000 0.000 0.192 333 D C 1.929 177.890 176.300 -0.565 0.000 1.001 333 D CA 2.414 56.202 54.000 -0.354 0.000 0.844 333 D CB -0.589 40.038 40.800 -0.288 0.000 0.944 333 D HN 0.192 nan 8.370 nan 0.000 0.447 334 M N -0.551 118.573 119.600 -0.793 0.000 2.287 334 M HA 0.023 4.503 4.480 0.000 0.000 0.266 334 M C 1.946 177.704 176.300 -0.903 0.000 1.079 334 M CA 0.435 55.047 55.300 -1.147 0.000 1.146 334 M CB 0.005 31.228 32.600 -2.295 0.000 1.374 334 M HN -0.025 nan 8.290 nan 0.000 0.435 335 I N 0.347 120.432 120.570 -0.809 0.000 2.286 335 I HA -0.232 3.938 4.170 0.000 0.000 0.248 335 I C 2.338 178.143 176.117 -0.520 0.000 1.115 335 I CA 2.037 63.019 61.300 -0.530 0.000 1.392 335 I CB -1.747 35.706 38.000 -0.910 0.000 1.065 335 I HN 0.425 nan 8.210 nan 0.000 0.418 336 T N -2.132 111.937 114.554 -0.807 0.000 3.067 336 T HA 0.192 4.543 4.350 0.000 0.000 0.261 336 T C 1.617 176.091 174.700 -0.377 0.000 1.110 336 T CA 0.828 62.517 62.100 -0.685 0.000 1.113 336 T CB 0.157 68.487 68.868 -0.897 0.000 0.917 336 T HN 0.488 nan 8.240 nan 0.000 0.499 337 G N 1.554 110.142 108.800 -0.354 0.000 2.175 337 G HA2 -0.316 3.644 3.960 0.000 0.000 0.244 337 G HA3 -0.316 3.644 3.960 0.000 0.000 0.244 337 G C 0.702 175.467 174.900 -0.226 0.000 0.982 337 G CA 0.607 45.566 45.100 -0.235 0.000 0.641 337 G HN 0.656 nan 8.290 nan 0.000 0.527 338 K N 0.461 120.697 120.400 -0.274 0.000 2.097 338 K HA 0.199 4.519 4.320 0.000 0.000 0.206 338 K C 1.482 177.961 176.600 -0.202 0.000 1.049 338 K CA 1.745 57.903 56.287 -0.214 0.000 0.933 338 K CB -0.250 32.120 32.500 -0.217 0.000 0.717 338 K HN 0.701 nan 8.250 nan 0.000 0.442 339 G N -0.902 107.734 108.800 -0.273 0.000 2.818 339 G HA2 0.412 4.372 3.960 0.000 0.000 0.286 339 G HA3 0.412 4.372 3.960 0.000 0.000 0.286 339 G C -1.620 173.091 174.900 -0.315 0.000 1.364 339 G CA -0.674 44.265 45.100 -0.269 0.000 0.938 339 G HN 0.100 nan 8.290 nan 0.000 0.490 340 S N -1.317 114.235 115.700 -0.247 0.000 2.536 340 S HA 0.456 4.927 4.470 0.000 0.000 0.298 340 S C 0.302 174.804 174.600 -0.162 0.000 1.083 340 S CA -0.813 57.299 58.200 -0.147 0.000 0.995 340 S CB 0.950 64.156 63.200 0.010 0.000 1.058 340 S HN 0.589 nan 8.310 nan 0.000 0.488 341 W N 2.135 123.353 121.300 -0.136 0.000 2.476 341 W HA 0.183 4.843 4.660 0.000 0.000 0.281 341 W C 1.294 177.838 176.519 0.042 0.000 1.230 341 W CA 0.255 57.410 57.345 -0.316 0.000 1.287 341 W CB -0.618 28.317 29.460 -0.875 0.000 1.108 341 W HN 0.780 nan 8.180 nan 0.000 0.567 342 A N -0.084 122.953 122.820 0.361 0.000 2.386 342 A HA 0.050 4.370 4.320 0.000 0.000 0.248 342 A C 0.267 177.715 177.584 -0.227 0.000 1.082 342 A CA -0.125 52.050 52.037 0.230 0.000 0.789 342 A CB 0.368 19.535 19.000 0.278 0.000 1.025 342 A HN 0.326 nan 8.150 nan 0.000 0.490 343 Y N 1.365 121.157 120.300 -0.847 0.000 2.397 343 Y HA 0.199 4.749 4.550 0.000 0.000 0.292 343 Y C 1.133 176.787 175.900 -0.410 0.000 1.115 343 Y CA 1.715 59.125 58.100 -1.149 0.000 1.208 343 Y CB 0.310 37.733 38.460 -1.729 0.000 1.046 343 Y HN 0.656 nan 8.280 nan 0.000 0.552 344 T N -0.732 113.786 114.554 -0.060 0.000 2.903 344 T HA 0.271 4.621 4.350 0.000 0.000 0.299 344 T C -0.616 174.108 174.700 0.041 0.000 1.093 344 T CA -0.670 61.428 62.100 -0.003 0.000 1.002 344 T CB 1.365 70.337 68.868 0.174 0.000 1.127 344 T HN 0.084 nan 8.240 nan 0.000 0.488 345 D N 1.573 121.979 120.400 0.011 0.000 2.398 345 D HA 0.171 4.811 4.640 0.000 0.000 0.210 345 D C 1.436 177.752 176.300 0.027 0.000 1.094 345 D CA 0.132 54.148 54.000 0.028 0.000 0.839 345 D CB 0.571 41.376 40.800 0.009 0.000 0.963 345 D HN 0.683 nan 8.370 nan 0.000 0.506 346 E N 0.098 120.314 120.200 0.026 0.000 2.338 346 E HA 0.006 4.357 4.350 0.000 0.000 0.197 346 E C 0.360 176.967 176.600 0.011 0.000 1.007 346 E CA 0.541 56.951 56.400 0.016 0.000 0.849 346 E CB 0.476 30.186 29.700 0.016 0.000 0.774 346 E HN 0.264 nan 8.360 nan 0.000 0.506 347 L N 0.181 121.415 121.223 0.018 0.000 2.334 347 L HA 0.206 4.547 4.340 0.000 0.000 0.276 347 L C 1.161 178.033 176.870 0.004 0.000 1.014 347 L CA -0.504 54.336 54.840 -0.001 0.000 0.815 347 L CB 1.869 43.917 42.059 -0.020 0.000 1.268 347 L HN -0.139 nan 8.230 nan 0.000 0.428 348 T N -0.935 113.613 114.554 -0.010 0.000 2.951 348 T HA -0.019 4.332 4.350 0.000 0.000 0.268 348 T C 0.663 175.354 174.700 -0.014 0.000 1.073 348 T CA 0.995 63.090 62.100 -0.009 0.000 1.134 348 T CB -0.062 68.796 68.868 -0.016 0.000 0.884 348 T HN 0.753 nan 8.240 nan 0.000 0.479 349 S N 0.037 115.720 115.700 -0.027 0.000 2.636 349 S HA 0.622 5.092 4.470 0.000 0.000 0.268 349 S C -1.367 173.195 174.600 -0.063 0.000 1.159 349 S CA -0.679 57.496 58.200 -0.041 0.000 0.815 349 S CB 1.607 64.774 63.200 -0.055 0.000 1.130 349 S HN 0.550 nan 8.310 nan 0.000 0.471 350 V N -1.261 118.602 119.914 -0.085 0.000 2.914 350 V HA 0.846 4.966 4.120 0.000 0.000 0.314 350 V C -1.374 174.629 176.094 -0.151 0.000 1.084 350 V CA -0.864 61.360 62.300 -0.126 0.000 0.963 350 V CB 1.721 33.482 31.823 -0.104 0.000 1.025 350 V HN 1.030 nan 8.190 nan 0.000 0.432 351 K N 4.042 124.346 120.400 -0.160 0.000 2.535 351 K HA 0.570 4.890 4.320 0.000 0.000 0.253 351 K C -1.043 175.459 176.600 -0.162 0.000 0.953 351 K CA -0.619 55.581 56.287 -0.145 0.000 0.863 351 K CB 2.021 34.475 32.500 -0.077 0.000 1.111 351 K HN 0.715 nan 8.250 nan 0.000 0.431 352 L N 1.680 122.736 121.223 -0.277 0.000 2.490 352 L HA 0.016 4.356 4.340 0.000 0.000 0.274 352 L C 1.392 178.227 176.870 -0.059 0.000 1.201 352 L CA 0.909 55.577 54.840 -0.287 0.000 0.869 352 L CB 0.171 41.787 42.059 -0.737 0.000 1.123 352 L HN 1.098 nan 8.230 nan 0.000 0.484 353 G N 2.104 110.894 108.800 -0.016 0.000 2.199 353 G HA2 -0.255 3.706 3.960 0.000 0.000 0.254 353 G HA3 -0.255 3.706 3.960 0.000 0.000 0.254 353 G C 0.677 175.584 174.900 0.011 0.000 0.982 353 G CA 0.522 45.647 45.100 0.041 0.000 0.632 353 G HN 0.736 nan 8.290 nan 0.000 0.529 354 E N -0.905 119.278 120.200 -0.029 0.000 2.444 354 E HA 0.125 4.476 4.350 0.000 0.000 0.203 354 E C 0.493 177.041 176.600 -0.088 0.000 0.847 354 E CA 0.388 56.762 56.400 -0.043 0.000 1.142 354 E CB 0.341 30.017 29.700 -0.039 0.000 1.125 354 E HN 0.271 nan 8.360 nan 0.000 0.521 355 T N 2.413 116.876 114.554 -0.153 0.000 2.867 355 T HA 0.006 4.356 4.350 0.000 0.000 0.297 355 T C -0.377 174.171 174.700 -0.254 0.000 0.989 355 T CA 0.403 62.342 62.100 -0.268 0.000 1.159 355 T CB 0.367 68.956 68.868 -0.465 0.000 0.928 355 T HN -0.015 nan 8.240 nan 0.000 0.538 356 D N 2.328 122.612 120.400 -0.194 0.000 2.467 356 D HA 0.163 4.803 4.640 0.000 0.000 0.220 356 D C 0.403 176.657 176.300 -0.076 0.000 1.103 356 D CA -0.547 53.400 54.000 -0.088 0.000 0.886 356 D CB 0.186 40.968 40.800 -0.031 0.000 1.025 356 D HN 0.544 nan 8.370 nan 0.000 0.514 357 Y N 1.407 121.694 120.300 -0.022 0.000 2.333 357 Y HA -0.233 4.317 4.550 0.000 0.000 0.290 357 Y C 2.668 178.551 175.900 -0.030 0.000 1.144 357 Y CA 1.380 59.451 58.100 -0.048 0.000 1.228 357 Y CB 0.011 38.378 38.460 -0.155 0.000 0.985 357 Y HN 0.434 nan 8.280 nan 0.000 0.542 358 S N -0.333 115.443 115.700 0.127 0.000 2.469 358 S HA -0.129 4.341 4.470 0.000 0.000 0.238 358 S C 1.451 176.118 174.600 0.113 0.000 0.998 358 S CA 0.852 59.120 58.200 0.113 0.000 0.957 358 S CB -0.154 63.099 63.200 0.087 0.000 0.764 358 S HN 0.254 nan 8.310 nan 0.000 0.514 359 K N 2.212 122.662 120.400 0.084 0.000 2.387 359 K HA 0.160 4.480 4.320 0.000 0.000 0.198 359 K C 0.685 177.330 176.600 0.075 0.000 1.022 359 K CA 0.339 56.663 56.287 0.062 0.000 1.128 359 K CB 0.207 32.721 32.500 0.023 0.000 0.853 359 K HN 0.729 nan 8.250 nan 0.000 0.523 360 T N -2.016 112.623 114.554 0.141 0.000 2.940 360 T HA 0.340 4.691 4.350 0.000 0.000 0.288 360 T C -0.179 174.629 174.700 0.181 0.000 1.033 360 T CA -0.875 61.317 62.100 0.153 0.000 1.033 360 T CB 2.353 71.344 68.868 0.205 0.000 1.079 360 T HN -0.143 nan 8.240 nan 0.000 0.496 361 K N 2.251 122.705 120.400 0.089 0.000 2.276 361 K HA 0.336 4.656 4.320 0.000 0.000 0.285 361 K C -2.520 174.023 176.600 -0.094 0.000 1.062 361 K CA -2.143 54.154 56.287 0.017 0.000 0.918 361 K CB 0.306 32.804 32.500 -0.003 0.000 1.055 361 K HN 0.355 nan 8.250 nan 0.000 0.477 362 P HA -0.037 nan 4.420 nan 0.000 0.266 362 P C -0.379 176.742 177.300 -0.298 0.000 1.195 362 P CA 0.077 62.851 63.100 -0.543 0.000 0.768 362 P CB 0.464 31.891 31.700 -0.455 0.000 0.838 363 N N 2.083 120.608 118.700 -0.293 0.000 2.461 363 N HA 0.015 4.755 4.740 0.000 0.000 0.188 363 N C 1.253 176.691 175.510 -0.120 0.000 1.134 363 N CA 0.760 53.718 53.050 -0.153 0.000 0.878 363 N CB -0.699 37.721 38.487 -0.111 0.000 0.972 363 N HN 0.599 nan 8.380 nan 0.000 0.456 364 G N -0.063 108.654 108.800 -0.138 0.000 2.184 364 G HA2 -0.354 3.606 3.960 0.000 0.000 0.264 364 G HA3 -0.354 3.606 3.960 0.000 0.000 0.264 364 G C 0.668 175.520 174.900 -0.079 0.000 0.975 364 G CA 0.687 45.731 45.100 -0.094 0.000 0.642 364 G HN 0.525 nan 8.290 nan 0.000 0.536 365 K N -0.585 119.767 120.400 -0.080 0.000 2.438 365 K HA 0.163 4.483 4.320 0.000 0.000 0.206 365 K C 0.383 176.943 176.600 -0.067 0.000 1.081 365 K CA -0.347 55.893 56.287 -0.077 0.000 1.053 365 K CB 0.616 33.069 32.500 -0.077 0.000 0.908 365 K HN 0.405 nan 8.250 nan 0.000 0.556 366 H N 0.943 119.912 119.070 -0.168 0.000 3.004 366 H HA 0.150 4.706 4.556 0.000 0.000 0.267 366 H C 0.501 175.756 175.328 -0.122 0.000 1.165 366 H CA -0.171 55.779 56.048 -0.164 0.000 1.450 366 H CB 0.430 30.074 29.762 -0.197 0.000 1.488 366 H HN -0.042 nan 8.280 nan 0.000 0.478 367 S N 3.417 118.890 115.700 -0.379 0.000 2.423 367 S HA -0.059 4.412 4.470 0.000 0.000 0.231 367 S C 1.455 175.819 174.600 -0.393 0.000 1.014 367 S CA 0.748 58.742 58.200 -0.342 0.000 0.965 367 S CB 0.121 63.128 63.200 -0.321 0.000 0.785 367 S HN 0.754 nan 8.310 nan 0.000 0.495 368 A N 3.750 126.181 122.820 -0.649 0.000 3.077 368 A HA 0.224 4.544 4.320 0.000 0.000 0.255 368 A C 0.433 177.991 177.584 -0.043 0.000 1.728 368 A CA -0.721 51.139 52.037 -0.295 0.000 1.383 368 A CB -0.770 18.114 19.000 -0.193 0.000 1.097 368 A HN 0.593 nan 8.150 nan 0.000 0.634 369 N N -0.758 117.932 118.700 -0.015 0.000 2.370 369 N HA 0.167 4.908 4.740 0.000 0.000 0.303 369 N C 0.437 175.990 175.510 0.071 0.000 1.103 369 N CA -0.165 52.959 53.050 0.123 0.000 0.848 369 N CB 0.947 39.480 38.487 0.076 0.000 1.235 369 N HN -0.005 nan 8.380 nan 0.000 0.496 370 T N 1.356 115.927 114.554 0.027 0.000 2.653 370 T HA -0.244 4.106 4.350 0.000 0.000 0.268 370 T C 1.917 176.556 174.700 -0.101 0.000 1.035 370 T CA 2.467 64.502 62.100 -0.108 0.000 1.154 370 T CB -0.470 68.325 68.868 -0.120 0.000 0.862 370 T HN 0.772 nan 8.240 nan 0.000 0.441 371 A N 1.701 124.485 122.820 -0.059 0.000 1.902 371 A HA -0.156 4.165 4.320 0.000 0.000 0.217 371 A C 2.240 179.805 177.584 -0.031 0.000 1.181 371 A CA 1.998 53.995 52.037 -0.067 0.000 0.623 371 A CB -0.861 18.117 19.000 -0.037 0.000 0.818 371 A HN 0.477 nan 8.150 nan 0.000 0.443 372 N N 0.135 118.837 118.700 0.004 0.000 2.084 372 N HA -0.135 4.605 4.740 0.000 0.000 0.190 372 N C 1.522 177.108 175.510 0.126 0.000 1.030 372 N CA 1.811 54.901 53.050 0.067 0.000 0.849 372 N CB -0.449 38.058 38.487 0.034 0.000 1.012 372 N HN 0.148 nan 8.380 nan 0.000 0.423 373 V N 0.918 120.852 119.914 0.035 0.000 2.324 373 V HA -0.245 3.875 4.120 0.000 0.000 0.250 373 V C 2.164 178.307 176.094 0.081 0.000 1.060 373 V CA 1.697 64.022 62.300 0.042 0.000 1.042 373 V CB -0.443 31.395 31.823 0.024 0.000 0.650 373 V HN 0.387 nan 8.190 nan 0.000 0.450 374 K N -0.384 119.990 120.400 -0.043 0.000 2.148 374 K HA -0.093 4.227 4.320 0.000 0.000 0.204 374 K C 2.351 178.982 176.600 0.052 0.000 1.050 374 K CA 1.041 57.241 56.287 -0.145 0.000 0.942 374 K CB -0.206 31.945 32.500 -0.582 0.000 0.724 374 K HN 0.426 nan 8.250 nan 0.000 0.446 375 R N -0.282 120.268 120.500 0.084 0.000 2.115 375 R HA -0.119 4.221 4.340 0.000 0.000 0.230 375 R C 1.996 178.393 176.300 0.163 0.000 1.111 375 R CA 1.304 57.473 56.100 0.115 0.000 0.976 375 R CB -0.277 30.059 30.300 0.061 0.000 0.870 375 R HN 0.224 nan 8.270 nan 0.000 0.445 376 Y N 0.805 121.145 120.300 0.065 0.000 2.145 376 Y HA -0.182 4.368 4.550 0.000 0.000 0.286 376 Y C 2.331 178.329 175.900 0.164 0.000 1.145 376 Y CA 0.837 58.994 58.100 0.095 0.000 1.148 376 Y CB -0.260 38.233 38.460 0.054 0.000 0.981 376 Y HN -0.055 nan 8.280 nan 0.000 0.507 377 I N 0.208 120.968 120.570 0.317 0.000 2.151 377 I HA -0.321 3.849 4.170 0.000 0.000 0.243 377 I C 1.869 178.139 176.117 0.255 0.000 1.080 377 I CA 1.606 63.074 61.300 0.279 0.000 1.339 377 I CB -1.226 36.981 38.000 0.344 0.000 1.039 377 I HN 0.254 nan 8.210 nan 0.000 0.409 378 D N 0.382 120.952 120.400 0.285 0.000 2.106 378 D HA -0.253 4.388 4.640 0.000 0.000 0.191 378 D C 2.112 178.520 176.300 0.180 0.000 0.997 378 D CA 1.332 55.461 54.000 0.216 0.000 0.834 378 D CB -0.538 40.390 40.800 0.213 0.000 0.956 378 D HN 0.304 nan 8.370 nan 0.000 0.448 379 F N 1.412 121.410 119.950 0.080 0.000 2.102 379 F HA -0.129 4.398 4.527 0.000 0.000 0.298 379 F C 2.260 178.173 175.800 0.188 0.000 1.105 379 F CA 1.561 59.633 58.000 0.122 0.000 1.239 379 F CB -0.300 38.705 39.000 0.007 0.000 0.991 379 F HN -0.062 nan 8.300 nan 0.000 0.474 380 A N 0.530 123.513 122.820 0.273 0.000 1.873 380 A HA -0.203 4.117 4.320 0.000 0.000 0.218 380 A C 2.409 180.107 177.584 0.190 0.000 1.193 380 A CA 2.361 54.525 52.037 0.211 0.000 0.629 380 A CB -1.676 17.447 19.000 0.205 0.000 0.826 380 A HN 0.519 nan 8.150 nan 0.000 0.447 381 A N -0.473 122.407 122.820 0.101 0.000 1.898 381 A HA 0.209 4.529 4.320 0.000 0.000 0.216 381 A C 2.515 180.053 177.584 -0.076 0.000 1.181 381 A CA 2.022 54.072 52.037 0.022 0.000 0.620 381 A CB -1.081 17.916 19.000 -0.005 0.000 0.819 381 A HN 1.203 nan 8.150 nan 0.000 0.442 382 A N -1.146 121.569 122.820 -0.175 0.000 1.948 382 A HA -0.216 4.105 4.320 0.000 0.000 0.220 382 A C 1.747 178.968 177.584 -0.605 0.000 1.177 382 A CA 1.705 53.477 52.037 -0.442 0.000 0.636 382 A CB -0.710 17.900 19.000 -0.650 0.000 0.815 382 A HN 0.675 nan 8.150 nan 0.000 0.449 383 H N -2.135 116.882 119.070 -0.089 0.000 2.528 383 H HA 0.335 4.891 4.556 0.000 0.000 0.282 383 H C 1.404 176.699 175.328 -0.056 0.000 1.097 383 H CA 0.431 56.451 56.048 -0.046 0.000 1.121 383 H CB 0.072 29.837 29.762 0.006 0.000 1.590 383 H HN 0.647 nan 8.280 nan 0.000 0.553 384 G N 1.057 109.860 108.800 0.005 0.000 2.143 384 G HA2 -0.276 3.685 3.960 0.000 0.000 0.249 384 G HA3 -0.276 3.685 3.960 0.000 0.000 0.249 384 G C -0.000 174.804 174.900 -0.159 0.000 0.981 384 G CA -0.234 44.801 45.100 -0.108 0.000 0.665 384 G HN 0.237 nan 8.290 nan 0.000 0.528 385 F N 0.782 120.698 119.950 -0.056 0.000 2.444 385 F HA 0.343 4.870 4.527 0.000 0.000 0.331 385 F C 1.614 177.409 175.800 -0.008 0.000 1.167 385 F CA 0.256 58.242 58.000 -0.024 0.000 1.262 385 F CB 0.593 39.622 39.000 0.048 0.000 1.196 385 F HN -0.016 nan 8.300 nan 0.000 0.583 386 D N 0.727 121.237 120.400 0.183 0.000 2.301 386 D HA 0.213 4.854 4.640 0.000 0.000 0.206 386 D C 0.270 176.646 176.300 0.127 0.000 0.979 386 D CA 0.700 54.760 54.000 0.101 0.000 0.874 386 D CB 0.397 41.220 40.800 0.037 0.000 0.968 386 D HN 0.402 nan 8.370 nan 0.000 0.510 387 A N 0.170 123.113 122.820 0.204 0.000 2.606 387 A HA 0.558 4.878 4.320 0.000 0.000 0.293 387 A C -1.453 176.262 177.584 0.219 0.000 1.082 387 A CA -0.543 51.587 52.037 0.156 0.000 0.685 387 A CB 1.952 21.001 19.000 0.081 0.000 1.284 387 A HN -0.098 nan 8.150 nan 0.000 0.408 388 V N 1.695 121.709 119.914 0.166 0.000 2.483 388 V HA 0.466 4.587 4.120 0.000 0.000 0.297 388 V C -0.594 175.594 176.094 0.157 0.000 1.027 388 V CA -0.441 61.973 62.300 0.191 0.000 0.855 388 V CB 1.315 33.245 31.823 0.178 0.000 0.995 388 V HN 0.913 nan 8.190 nan 0.000 0.424 389 L N 7.045 128.386 121.223 0.198 0.000 2.350 389 L HA 0.702 5.043 4.340 0.000 0.000 0.275 389 L C -0.486 176.430 176.870 0.076 0.000 1.099 389 L CA 0.455 55.367 54.840 0.120 0.000 0.808 389 L CB 1.501 43.646 42.059 0.142 0.000 1.149 389 L HN 0.434 nan 8.230 nan 0.000 0.442 390 V N 4.655 124.617 119.914 0.081 0.000 2.531 390 V HA 0.480 4.600 4.120 0.000 0.000 0.301 390 V C -0.437 175.718 176.094 0.102 0.000 1.034 390 V CA -0.709 61.626 62.300 0.058 0.000 0.865 390 V CB 1.502 33.412 31.823 0.145 0.000 0.995 390 V HN 0.820 nan 8.190 nan 0.000 0.424 391 E N 2.581 122.778 120.200 -0.005 0.000 2.191 391 E HA 0.629 4.980 4.350 0.000 0.000 0.274 391 E C 0.778 177.313 176.600 -0.109 0.000 0.948 391 E CA -0.129 56.300 56.400 0.047 0.000 0.802 391 E CB 1.879 31.548 29.700 -0.052 0.000 1.137 391 E HN 1.042 nan 8.360 nan 0.000 0.397 392 G N 2.323 110.958 108.800 -0.275 0.000 2.130 392 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 392 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 392 G C 0.406 175.363 174.900 0.095 0.000 0.999 392 G CA 0.250 45.079 45.100 -0.452 0.000 0.686 392 G HN 0.768 nan 8.290 nan 0.000 0.515 393 W N 1.310 122.519 121.300 -0.150 0.000 2.658 393 W HA 0.221 4.881 4.660 0.000 0.000 0.263 393 W C 0.248 176.585 176.519 -0.304 0.000 1.274 393 W CA 0.789 57.872 57.345 -0.437 0.000 1.343 393 W CB -0.478 28.253 29.460 -1.216 0.000 1.106 393 W HN 0.435 nan 8.180 nan 0.000 0.615 394 N N 1.485 119.469 118.700 -1.194 0.000 2.384 394 N HA 0.140 4.880 4.740 0.000 0.000 0.301 394 N C -0.698 173.998 175.510 -1.356 0.000 1.133 394 N CA -0.643 51.495 53.050 -1.521 0.000 0.853 394 N CB 1.212 38.401 38.487 -2.163 0.000 1.241 394 N HN 0.038 nan 8.380 nan 0.000 0.502 395 E N -0.537 118.911 120.200 -1.254 0.000 2.502 395 E HA 0.257 4.607 4.350 0.000 0.000 0.261 395 E C 0.576 176.842 176.600 -0.558 0.000 0.974 395 E CA 1.049 56.798 56.400 -1.084 0.000 0.936 395 E CB 0.205 29.588 29.700 -0.528 0.000 0.926 395 E HN 0.934 nan 8.360 nan 0.000 0.459 396 G N 2.342 110.986 108.800 -0.260 0.000 2.480 396 G HA2 -0.210 3.751 3.960 0.000 0.000 0.193 396 G HA3 -0.210 3.751 3.960 0.000 0.000 0.193 396 G C 0.485 175.258 174.900 -0.212 0.000 1.004 396 G CA -0.270 44.619 45.100 -0.352 0.000 0.696 396 G HN 0.667 nan 8.290 nan 0.000 0.478 397 W N 1.535 122.953 121.300 0.195 0.000 2.425 397 W HA 0.274 4.935 4.660 0.000 0.000 0.277 397 W C 2.223 178.943 176.519 0.336 0.000 1.231 397 W CA 1.409 58.946 57.345 0.320 0.000 1.248 397 W CB 0.111 29.777 29.460 0.343 0.000 1.117 397 W HN 0.334 nan 8.180 nan 0.000 0.568 398 E N -0.207 120.267 120.200 0.457 0.000 2.171 398 E HA -0.206 4.145 4.350 0.000 0.000 0.197 398 E C 0.881 177.616 176.600 0.225 0.000 0.997 398 E CA 1.541 58.138 56.400 0.329 0.000 0.810 398 E CB -0.341 29.514 29.700 0.258 0.000 0.738 398 E HN 0.141 nan 8.360 nan 0.000 0.467 399 D N -1.252 119.205 120.400 0.094 0.000 2.462 399 D HA -0.001 4.639 4.640 0.000 0.000 0.221 399 D C 0.873 177.116 176.300 -0.094 0.000 1.173 399 D CA -0.199 53.777 54.000 -0.039 0.000 0.831 399 D CB -0.344 40.364 40.800 -0.153 0.000 1.001 399 D HN 0.381 nan 8.370 nan 0.000 0.499 400 W N 0.184 121.376 121.300 -0.179 0.000 2.465 400 W HA 0.036 4.696 4.660 0.000 0.000 0.268 400 W C -0.579 175.906 176.519 -0.056 0.000 1.242 400 W CA -0.086 57.105 57.345 -0.255 0.000 1.248 400 W CB -0.531 28.806 29.460 -0.204 0.000 1.118 400 W HN -0.115 nan 8.180 nan 0.000 0.587 401 F N 1.801 121.270 119.950 -0.803 0.000 2.375 401 F HA 0.548 5.075 4.527 0.000 0.000 0.361 401 F C 1.068 176.562 175.800 -0.510 0.000 1.117 401 F CA 0.087 57.458 58.000 -1.049 0.000 1.037 401 F CB 1.080 39.193 39.000 -1.478 0.000 1.192 401 F HN 0.163 nan 8.300 nan 0.000 0.452 402 G N 3.945 112.150 108.800 -0.992 0.000 2.155 402 G HA2 -0.405 3.555 3.960 0.000 0.000 0.257 402 G HA3 -0.405 3.555 3.960 0.000 0.000 0.257 402 G C 0.655 175.337 174.900 -0.363 0.000 0.983 402 G CA 0.728 45.395 45.100 -0.721 0.000 0.676 402 G HN 0.734 nan 8.290 nan 0.000 0.528 403 N N -0.078 118.447 118.700 -0.292 0.000 2.353 403 N HA 0.310 5.051 4.740 0.000 0.000 0.185 403 N C 1.205 176.618 175.510 -0.161 0.000 1.098 403 N CA 0.698 53.632 53.050 -0.193 0.000 0.872 403 N CB 0.313 38.698 38.487 -0.169 0.000 0.970 403 N HN 0.507 nan 8.380 nan 0.000 0.467 404 S N 0.698 116.295 115.700 -0.172 0.000 3.631 404 S HA -0.228 4.242 4.470 0.000 0.000 0.366 404 S C -0.069 174.464 174.600 -0.111 0.000 0.993 404 S CA 0.449 58.574 58.200 -0.126 0.000 1.167 404 S CB -1.166 61.972 63.200 -0.103 0.000 0.909 404 S HN 0.434 nan 8.310 nan 0.000 0.478 405 K N 0.501 120.820 120.400 -0.134 0.000 2.227 405 K HA 0.290 4.610 4.320 0.000 0.000 0.280 405 K C 0.973 177.515 176.600 -0.098 0.000 1.041 405 K CA -0.435 55.773 56.287 -0.131 0.000 0.905 405 K CB 0.792 33.174 32.500 -0.197 0.000 1.068 405 K HN 0.263 nan 8.250 nan 0.000 0.470 406 D N 2.613 122.984 120.400 -0.047 0.000 2.084 406 D HA -0.200 4.440 4.640 0.000 0.000 0.199 406 D C -0.030 176.313 176.300 0.071 0.000 0.981 406 D CA 1.218 55.223 54.000 0.008 0.000 0.841 406 D CB -0.037 40.771 40.800 0.014 0.000 0.997 406 D HN 0.544 nan 8.370 nan 0.000 0.454 407 Y N 1.699 121.940 120.300 -0.099 0.000 2.735 407 Y HA 0.290 4.840 4.550 0.000 0.000 0.354 407 Y C 0.914 176.665 175.900 -0.249 0.000 1.288 407 Y CA -0.629 57.405 58.100 -0.110 0.000 1.836 407 Y CB -0.149 38.266 38.460 -0.076 0.000 1.920 407 Y HN -0.134 nan 8.280 nan 0.000 0.438 408 V N 3.690 123.419 119.914 -0.308 0.000 2.878 408 V HA 0.168 4.288 4.120 0.000 0.000 0.250 408 V C -0.372 174.993 176.094 -1.216 0.000 1.075 408 V CA 1.149 63.012 62.300 -0.728 0.000 1.096 408 V CB -0.105 31.313 31.823 -0.674 0.000 0.724 408 V HN 0.267 nan 8.190 nan 0.000 0.467 409 F N 0.193 119.697 119.950 -0.744 0.000 2.645 409 F HA 0.456 4.983 4.527 0.000 0.000 0.310 409 F C 0.228 175.305 175.800 -1.205 0.000 1.102 409 F CA -0.703 56.622 58.000 -1.124 0.000 0.952 409 F CB 1.536 39.582 39.000 -1.591 0.000 1.326 409 F HN 0.054 nan 8.300 nan 0.000 0.456 410 D N -0.797 119.052 120.400 -0.919 0.000 2.441 410 D HA 0.108 4.749 4.640 0.000 0.000 0.210 410 D C 0.594 176.568 176.300 -0.544 0.000 1.102 410 D CA -0.082 53.441 54.000 -0.795 0.000 0.840 410 D CB -0.204 40.423 40.800 -0.289 0.000 0.990 410 D HN 0.386 nan 8.370 nan 0.000 0.505 411 F N -0.500 119.188 119.950 -0.437 0.000 2.871 411 F HA -0.301 4.227 4.527 0.000 0.000 0.326 411 F C 1.348 176.999 175.800 -0.249 0.000 0.675 411 F CA 1.013 58.787 58.000 -0.377 0.000 1.188 411 F CB -1.907 36.818 39.000 -0.459 0.000 1.567 411 F HN 0.213 nan 8.300 nan 0.000 0.325 412 V N -6.291 113.434 119.914 -0.315 0.000 3.332 412 V HA 0.329 4.449 4.120 0.000 0.000 0.263 412 V C 0.701 176.506 176.094 -0.482 0.000 1.562 412 V CA 0.722 62.656 62.300 -0.610 0.000 1.040 412 V CB 0.934 32.481 31.823 -0.460 0.000 0.857 412 V HN 0.087 nan 8.190 nan 0.000 0.428 413 T N 5.632 119.985 114.554 -0.336 0.000 2.738 413 T HA 0.506 4.857 4.350 0.000 0.000 0.298 413 T C -2.587 171.979 174.700 -0.223 0.000 0.962 413 T CA -0.820 61.171 62.100 -0.181 0.000 0.972 413 T CB 1.445 70.209 68.868 -0.174 0.000 0.928 413 T HN 0.427 nan 8.240 nan 0.000 0.474 414 P HA 0.213 nan 4.420 nan 0.000 0.276 414 P C -0.523 176.792 177.300 0.025 0.000 1.244 414 P CA -0.632 62.609 63.100 0.235 0.000 0.801 414 P CB 0.646 32.734 31.700 0.647 0.000 1.006 415 Y N 1.618 121.914 120.300 -0.007 0.000 2.385 415 Y HA 0.068 4.618 4.550 0.000 0.000 0.346 415 Y C -0.824 175.043 175.900 -0.054 0.000 1.270 415 Y CA -1.339 56.628 58.100 -0.221 0.000 1.472 415 Y CB -1.137 37.201 38.460 -0.204 0.000 1.354 415 Y HN 0.377 nan 8.280 nan 0.000 0.611 416 P HA -0.113 nan 4.420 nan 0.000 0.222 416 P C 0.233 177.663 177.300 0.216 0.000 1.147 416 P CA 1.722 64.852 63.100 0.050 0.000 0.790 416 P CB 0.198 31.857 31.700 -0.068 0.000 0.780 417 D N -2.200 118.414 120.400 0.356 0.000 2.368 417 D HA 0.016 4.657 4.640 0.000 0.000 0.218 417 D C -0.435 176.103 176.300 0.396 0.000 1.112 417 D CA -0.489 53.741 54.000 0.383 0.000 0.834 417 D CB -0.788 40.290 40.800 0.464 0.000 0.953 417 D HN 0.118 nan 8.370 nan 0.000 0.505 418 F N 1.663 121.783 119.950 0.283 0.000 2.434 418 F HA 0.269 4.796 4.527 0.000 0.000 0.355 418 F C -0.766 175.179 175.800 0.242 0.000 1.115 418 F CA -1.207 56.960 58.000 0.277 0.000 1.010 418 F CB 1.300 40.543 39.000 0.405 0.000 1.234 418 F HN -0.306 nan 8.300 nan 0.000 0.439 419 D N 5.968 126.280 120.400 -0.147 0.000 2.468 419 D HA 0.135 4.775 4.640 0.000 0.000 0.218 419 D C 1.150 177.354 176.300 -0.160 0.000 1.155 419 D CA 0.104 54.072 54.000 -0.053 0.000 0.924 419 D CB 1.166 41.936 40.800 -0.049 0.000 1.029 419 D HN 0.406 nan 8.370 nan 0.000 0.515 420 V N 4.886 124.849 119.914 0.083 0.000 2.231 420 V HA -0.322 3.798 4.120 0.000 0.000 0.248 420 V C 2.352 178.491 176.094 0.075 0.000 1.054 420 V CA 1.925 64.324 62.300 0.166 0.000 1.015 420 V CB -0.371 31.708 31.823 0.428 0.000 0.638 420 V HN 0.541 nan 8.190 nan 0.000 0.444 421 K N -0.087 120.369 120.400 0.093 0.000 2.057 421 K HA -0.235 4.085 4.320 0.000 0.000 0.207 421 K C 2.192 178.814 176.600 0.037 0.000 1.049 421 K CA 1.719 58.054 56.287 0.081 0.000 0.931 421 K CB -0.234 32.309 32.500 0.071 0.000 0.714 421 K HN 0.478 nan 8.250 nan 0.000 0.440 422 E N 1.538 121.741 120.200 0.005 0.000 2.106 422 E HA -0.116 4.234 4.350 0.000 0.000 0.192 422 E C 1.739 178.334 176.600 -0.009 0.000 0.984 422 E CA 1.036 57.432 56.400 -0.007 0.000 0.806 422 E CB -0.150 29.534 29.700 -0.026 0.000 0.750 422 E HN 0.254 nan 8.360 nan 0.000 0.458 423 I N 0.155 120.675 120.570 -0.083 0.000 2.226 423 I HA -0.286 3.884 4.170 0.000 0.000 0.245 423 I C 2.555 178.696 176.117 0.039 0.000 1.100 423 I CA 1.657 62.906 61.300 -0.084 0.000 1.374 423 I CB -0.452 37.374 38.000 -0.290 0.000 1.057 423 I HN 0.350 nan 8.210 nan 0.000 0.413 424 H N 1.321 120.326 119.070 -0.108 0.000 2.319 424 H HA -0.181 4.375 4.556 0.000 0.000 0.299 424 H C 2.548 177.836 175.328 -0.066 0.000 1.092 424 H CA 1.520 57.490 56.048 -0.131 0.000 1.302 424 H CB 0.179 29.850 29.762 -0.153 0.000 1.373 424 H HN 0.201 nan 8.280 nan 0.000 0.497 425 R N -0.599 119.851 120.500 -0.083 0.000 2.083 425 R HA -0.202 4.138 4.340 0.000 0.000 0.237 425 R C 2.339 178.620 176.300 -0.032 0.000 1.137 425 R CA 1.769 57.791 56.100 -0.129 0.000 0.951 425 R CB -0.579 29.681 30.300 -0.066 0.000 0.851 425 R HN 0.408 nan 8.270 nan 0.000 0.434 426 Y N 1.058 121.317 120.300 -0.068 0.000 2.145 426 Y HA -0.229 4.322 4.550 0.000 0.000 0.286 426 Y C 2.336 178.219 175.900 -0.029 0.000 1.145 426 Y CA 1.464 59.538 58.100 -0.043 0.000 1.148 426 Y CB -0.329 38.110 38.460 -0.034 0.000 0.981 426 Y HN 0.086 nan 8.280 nan 0.000 0.507 427 A N 0.257 123.149 122.820 0.120 0.000 1.877 427 A HA -0.168 4.152 4.320 0.000 0.000 0.216 427 A C 2.423 179.993 177.584 -0.024 0.000 1.186 427 A CA 2.056 54.126 52.037 0.055 0.000 0.620 427 A CB -1.557 17.481 19.000 0.064 0.000 0.822 427 A HN 0.570 nan 8.150 nan 0.000 0.443 428 A N -0.546 122.259 122.820 -0.026 0.000 1.908 428 A HA -0.198 4.122 4.320 0.000 0.000 0.218 428 A C 2.247 179.773 177.584 -0.097 0.000 1.181 428 A CA 1.611 53.614 52.037 -0.056 0.000 0.627 428 A CB -0.541 18.395 19.000 -0.107 0.000 0.818 428 A HN 0.511 nan 8.150 nan 0.000 0.445 429 R N -0.570 119.844 120.500 -0.142 0.000 2.127 429 R HA -0.089 4.251 4.340 0.000 0.000 0.238 429 R C 1.062 177.256 176.300 -0.177 0.000 1.134 429 R CA 1.317 57.315 56.100 -0.170 0.000 0.975 429 R CB -0.093 30.067 30.300 -0.232 0.000 0.865 429 R HN 0.334 nan 8.270 nan 0.000 0.447 430 K N -0.712 119.574 120.400 -0.190 0.000 2.387 430 K HA 0.085 4.405 4.320 0.000 0.000 0.198 430 K C 0.682 177.235 176.600 -0.079 0.000 1.022 430 K CA 0.633 56.828 56.287 -0.153 0.000 1.128 430 K CB 1.052 33.448 32.500 -0.174 0.000 0.853 430 K HN 0.362 nan 8.250 nan 0.000 0.523 431 G N 2.067 110.828 108.800 -0.066 0.000 2.198 431 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 431 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 431 G C 0.061 174.953 174.900 -0.013 0.000 1.025 431 G CA -0.040 45.037 45.100 -0.039 0.000 0.769 431 G HN 0.185 nan 8.290 nan 0.000 0.507 432 I N -0.167 120.401 120.570 -0.003 0.000 2.493 432 I HA 0.487 4.657 4.170 0.000 0.000 0.298 432 I C 0.141 176.267 176.117 0.014 0.000 0.998 432 I CA -1.190 60.127 61.300 0.028 0.000 1.137 432 I CB 1.789 39.824 38.000 0.058 0.000 1.310 432 I HN -0.128 nan 8.210 nan 0.000 0.445 433 K N 5.558 125.964 120.400 0.009 0.000 2.159 433 K HA 0.506 4.826 4.320 0.000 0.000 0.266 433 K C -0.437 176.134 176.600 -0.049 0.000 0.975 433 K CA -0.896 55.368 56.287 -0.038 0.000 0.865 433 K CB 1.777 34.259 32.500 -0.031 0.000 1.087 433 K HN 0.392 nan 8.250 nan 0.000 0.446 434 M N 2.771 122.274 119.600 -0.161 0.000 2.211 434 M HA 0.304 4.784 4.480 0.000 0.000 0.356 434 M C 0.256 176.547 176.300 -0.014 0.000 1.216 434 M CA -0.313 54.912 55.300 -0.125 0.000 1.134 434 M CB 0.525 32.926 32.600 -0.330 0.000 1.564 434 M HN 0.525 nan 8.290 nan 0.000 0.463 435 M N 4.090 123.730 119.600 0.067 0.000 2.144 435 M HA 0.351 4.831 4.480 0.000 0.000 0.356 435 M C -0.447 175.947 176.300 0.157 0.000 1.217 435 M CA -0.677 54.663 55.300 0.066 0.000 1.087 435 M CB 1.082 33.622 32.600 -0.101 0.000 1.609 435 M HN 0.731 nan 8.290 nan 0.000 0.467 436 M N 4.380 124.065 119.600 0.142 0.000 2.240 436 M HA 0.177 4.657 4.480 0.000 0.000 0.333 436 M C -1.245 175.084 176.300 0.047 0.000 1.110 436 M CA 0.609 55.867 55.300 -0.071 0.000 1.173 436 M CB 0.350 32.729 32.600 -0.368 0.000 1.458 436 M HN 0.647 nan 8.290 nan 0.000 0.458 437 H N 2.976 122.092 119.070 0.077 0.000 2.587 437 H HA 0.411 4.967 4.556 0.000 0.000 0.325 437 H C -1.350 174.180 175.328 0.337 0.000 1.012 437 H CA -0.306 55.860 56.048 0.197 0.000 1.213 437 H CB 0.293 30.237 29.762 0.304 0.000 1.431 437 H HN 0.839 nan 8.280 nan 0.000 0.492 438 H N 3.763 122.804 119.070 -0.048 0.000 2.328 438 H HA 0.103 4.660 4.556 0.000 0.000 0.230 438 H C -0.354 174.687 175.328 -0.480 0.000 1.481 438 H CA -0.708 55.219 56.048 -0.203 0.000 1.306 438 H CB 0.624 30.253 29.762 -0.221 0.000 1.531 438 H HN 0.522 nan 8.280 nan 0.000 0.533 439 E N 1.616 121.421 120.200 -0.658 0.000 2.366 439 E HA -0.037 4.314 4.350 0.000 0.000 0.266 439 E C 1.084 177.427 176.600 -0.428 0.000 1.015 439 E CA 0.121 56.214 56.400 -0.511 0.000 0.906 439 E CB 0.868 30.254 29.700 -0.523 0.000 0.979 439 E HN 0.582 nan 8.360 nan 0.000 0.443 440 T N 0.390 114.757 114.554 -0.311 0.000 3.060 440 T HA 0.070 4.421 4.350 0.000 0.000 0.249 440 T C 0.566 175.325 174.700 0.098 0.000 1.079 440 T CA 0.200 62.245 62.100 -0.091 0.000 1.013 440 T CB -0.238 68.416 68.868 -0.357 0.000 0.975 440 T HN 0.388 nan 8.240 nan 0.000 0.518 441 S N 0.984 116.760 115.700 0.128 0.000 3.581 441 S HA -0.156 4.314 4.470 0.000 0.000 0.354 441 S C 1.184 175.840 174.600 0.093 0.000 1.059 441 S CA 0.885 59.178 58.200 0.155 0.000 1.060 441 S CB -2.176 61.078 63.200 0.091 0.000 0.908 441 S HN 2.035 nan 8.310 nan 0.000 0.475 442 A N -1.149 121.757 122.820 0.144 0.000 2.861 442 A HA -0.217 4.103 4.320 0.000 0.000 0.261 442 A C 0.800 178.446 177.584 0.104 0.000 1.351 442 A CA 1.266 53.416 52.037 0.188 0.000 0.904 442 A CB -2.027 17.069 19.000 0.159 0.000 1.076 442 A HN 1.663 nan 8.150 nan 0.000 0.729 443 S N -0.239 115.514 115.700 0.089 0.000 2.464 443 S HA 0.484 4.955 4.470 0.000 0.000 0.313 443 S C 1.215 175.889 174.600 0.124 0.000 1.078 443 S CA 0.029 58.276 58.200 0.078 0.000 1.096 443 S CB 0.364 63.601 63.200 0.062 0.000 1.032 443 S HN 0.838 nan 8.310 nan 0.000 0.498 444 V N 6.255 126.215 119.914 0.076 0.000 2.500 444 V HA 0.021 4.142 4.120 0.000 0.000 0.243 444 V C 2.590 178.711 176.094 0.044 0.000 1.039 444 V CA 1.315 63.622 62.300 0.011 0.000 1.053 444 V CB -0.638 31.095 31.823 -0.151 0.000 0.695 444 V HN 0.779 nan 8.190 nan 0.000 0.463 445 R N 1.032 121.571 120.500 0.066 0.000 2.091 445 R HA -0.240 4.100 4.340 0.000 0.000 0.238 445 R C 2.163 178.537 176.300 0.123 0.000 1.136 445 R CA 2.270 58.414 56.100 0.074 0.000 0.959 445 R CB -0.376 29.956 30.300 0.054 0.000 0.856 445 R HN 0.597 nan 8.270 nan 0.000 0.437 446 N N -0.489 118.320 118.700 0.182 0.000 2.188 446 N HA -0.230 4.511 4.740 0.000 0.000 0.184 446 N C 1.616 177.420 175.510 0.490 0.000 1.018 446 N CA 1.269 54.508 53.050 0.314 0.000 0.858 446 N CB -0.295 38.378 38.487 0.309 0.000 0.989 446 N HN 0.283 nan 8.380 nan 0.000 0.426 447 Y N 1.514 121.935 120.300 0.202 0.000 2.163 447 Y HA 0.015 4.566 4.550 0.000 0.000 0.288 447 Y C 1.873 177.774 175.900 0.001 0.000 1.136 447 Y CA 1.505 59.608 58.100 0.005 0.000 1.147 447 Y CB -0.508 37.883 38.460 -0.116 0.000 0.987 447 Y HN 0.206 nan 8.280 nan 0.000 0.509 448 E N -0.207 120.038 120.200 0.075 0.000 2.085 448 E HA -0.253 4.098 4.350 0.000 0.000 0.194 448 E C 2.283 178.864 176.600 -0.032 0.000 0.994 448 E CA 1.351 57.753 56.400 0.003 0.000 0.801 448 E CB -0.205 29.545 29.700 0.084 0.000 0.743 448 E HN 0.466 nan 8.360 nan 0.000 0.453 449 R N -0.179 120.321 120.500 0.001 0.000 2.120 449 R HA -0.111 4.229 4.340 0.000 0.000 0.234 449 R C 1.492 177.677 176.300 -0.191 0.000 1.123 449 R CA 1.133 57.172 56.100 -0.103 0.000 0.975 449 R CB -0.157 30.048 30.300 -0.159 0.000 0.866 449 R HN 0.300 nan 8.270 nan 0.000 0.446 450 H N -0.956 118.104 119.070 -0.017 0.000 2.551 450 H HA 0.152 4.709 4.556 0.000 0.000 0.271 450 H C 1.559 176.763 175.328 -0.206 0.000 0.984 450 H CA 0.062 56.105 56.048 -0.009 0.000 1.164 450 H CB 0.369 30.268 29.762 0.230 0.000 1.437 450 H HN 0.078 nan 8.280 nan 0.000 0.550 451 M N 0.124 119.552 119.600 -0.287 0.000 2.099 451 M HA -0.179 4.301 4.480 0.000 0.000 0.262 451 M C 1.310 177.268 176.300 -0.571 0.000 1.067 451 M CA 1.738 56.634 55.300 -0.673 0.000 1.124 451 M CB 0.199 32.311 32.600 -0.813 0.000 1.353 451 M HN 0.277 nan 8.290 nan 0.000 0.410 452 D N 0.290 120.530 120.400 -0.268 0.000 2.097 452 D HA -0.174 4.466 4.640 0.000 0.000 0.195 452 D C 1.876 178.167 176.300 -0.015 0.000 0.989 452 D CA 1.430 55.382 54.000 -0.079 0.000 0.827 452 D CB -0.177 40.670 40.800 0.078 0.000 0.966 452 D HN 0.401 nan 8.370 nan 0.000 0.456 453 K N 0.798 121.207 120.400 0.015 0.000 2.063 453 K HA -0.132 4.188 4.320 0.000 0.000 0.208 453 K C 2.141 178.813 176.600 0.120 0.000 1.048 453 K CA 1.259 57.603 56.287 0.096 0.000 0.928 453 K CB -0.073 32.497 32.500 0.117 0.000 0.713 453 K HN 0.021 nan 8.250 nan 0.000 0.442 454 A N 0.330 123.162 122.820 0.020 0.000 1.898 454 A HA -0.150 4.170 4.320 0.000 0.000 0.216 454 A C 1.792 179.518 177.584 0.236 0.000 1.181 454 A CA 1.227 53.319 52.037 0.090 0.000 0.620 454 A CB -0.560 18.333 19.000 -0.179 0.000 0.819 454 A HN 0.229 nan 8.150 nan 0.000 0.442 455 Y N -0.556 119.668 120.300 -0.126 0.000 2.286 455 Y HA -0.093 4.457 4.550 0.000 0.000 0.293 455 Y C 2.589 178.307 175.900 -0.303 0.000 1.124 455 Y CA 1.175 59.039 58.100 -0.393 0.000 1.178 455 Y CB -0.956 36.820 38.460 -1.141 0.000 1.010 455 Y HN 0.434 nan 8.280 nan 0.000 0.536 456 Q N -0.081 119.737 119.800 0.031 0.000 2.096 456 Q HA -0.218 4.123 4.340 0.000 0.000 0.204 456 Q C 2.178 178.316 176.000 0.230 0.000 0.982 456 Q CA 1.744 57.687 55.803 0.232 0.000 0.850 456 Q CB -0.928 27.968 28.738 0.263 0.000 0.901 456 Q HN 0.407 nan 8.270 nan 0.000 0.422 457 F N -0.297 119.723 119.950 0.117 0.000 2.171 457 F HA -0.174 4.353 4.527 0.000 0.000 0.300 457 F C 1.880 177.746 175.800 0.109 0.000 1.090 457 F CA 1.481 59.557 58.000 0.127 0.000 1.293 457 F CB -0.119 38.970 39.000 0.149 0.000 1.013 457 F HN 0.120 nan 8.300 nan 0.000 0.486 458 M N -0.192 119.539 119.600 0.219 0.000 2.059 458 M HA -0.218 4.262 4.480 0.000 0.000 0.259 458 M C 2.542 178.897 176.300 0.091 0.000 1.072 458 M CA 1.943 57.315 55.300 0.120 0.000 1.117 458 M CB -0.830 31.832 32.600 0.103 0.000 1.320 458 M HN 0.275 nan 8.290 nan 0.000 0.408 459 A N 0.377 123.246 122.820 0.082 0.000 1.883 459 A HA -0.214 4.106 4.320 0.000 0.000 0.217 459 A C 1.671 179.267 177.584 0.021 0.000 1.186 459 A CA 2.200 54.276 52.037 0.065 0.000 0.624 459 A CB -0.928 18.155 19.000 0.138 0.000 0.822 459 A HN 0.448 nan 8.150 nan 0.000 0.444 460 D N 0.024 120.429 120.400 0.007 0.000 2.263 460 D HA -0.076 4.564 4.640 0.000 0.000 0.208 460 D C 0.762 177.007 176.300 -0.090 0.000 0.971 460 D CA 0.894 54.877 54.000 -0.029 0.000 0.867 460 D CB -0.227 40.553 40.800 -0.034 0.000 0.929 460 D HN 0.482 nan 8.370 nan 0.000 0.492 461 N N -0.634 117.955 118.700 -0.185 0.000 2.235 461 N HA 0.166 4.906 4.740 0.000 0.000 0.231 461 N C 0.775 175.835 175.510 -0.750 0.000 1.177 461 N CA 0.327 53.189 53.050 -0.313 0.000 0.874 461 N CB 1.633 39.918 38.487 -0.336 0.000 1.097 461 N HN 0.089 nan 8.380 nan 0.000 0.518 462 G N 1.036 109.564 108.800 -0.452 0.000 2.160 462 G HA2 -0.306 3.655 3.960 0.000 0.000 0.251 462 G HA3 -0.306 3.655 3.960 0.000 0.000 0.251 462 G C -0.492 174.167 174.900 -0.401 0.000 1.008 462 G CA 0.058 44.877 45.100 -0.468 0.000 0.724 462 G HN 0.399 nan 8.290 nan 0.000 0.514 463 Y N 0.535 120.679 120.300 -0.261 0.000 2.350 463 Y HA 0.431 4.981 4.550 0.000 0.000 0.340 463 Y C 1.195 177.029 175.900 -0.109 0.000 1.006 463 Y CA -0.278 57.723 58.100 -0.165 0.000 1.166 463 Y CB 1.202 39.576 38.460 -0.143 0.000 1.168 463 Y HN 0.275 nan 8.280 nan 0.000 0.502 464 N N -0.570 118.162 118.700 0.053 0.000 2.170 464 N HA 0.084 4.824 4.740 0.000 0.000 0.222 464 N C -0.852 174.679 175.510 0.036 0.000 1.218 464 N CA -0.179 52.889 53.050 0.030 0.000 0.889 464 N CB 0.488 38.994 38.487 0.031 0.000 1.083 464 N HN 0.321 nan 8.380 nan 0.000 0.520 465 S N -1.127 114.588 115.700 0.026 0.000 2.549 465 S HA 0.723 5.193 4.470 0.000 0.000 0.280 465 S C -1.134 173.449 174.600 -0.028 0.000 1.109 465 S CA -0.797 57.400 58.200 -0.006 0.000 0.905 465 S CB 2.150 65.324 63.200 -0.043 0.000 1.081 465 S HN 0.110 nan 8.310 nan 0.000 0.477 466 V N 1.597 121.486 119.914 -0.042 0.000 2.709 466 V HA 0.663 4.784 4.120 0.000 0.000 0.308 466 V C -1.019 175.074 176.094 -0.002 0.000 1.062 466 V CA -0.797 61.462 62.300 -0.069 0.000 0.901 466 V CB 1.860 33.580 31.823 -0.171 0.000 1.003 466 V HN 1.094 nan 8.190 nan 0.000 0.425 467 K N 4.543 124.957 120.400 0.022 0.000 2.253 467 K HA 0.590 4.910 4.320 0.000 0.000 0.277 467 K C 0.039 176.739 176.600 0.167 0.000 1.053 467 K CA -0.189 56.152 56.287 0.091 0.000 0.892 467 K CB 0.967 33.484 32.500 0.028 0.000 1.102 467 K HN 0.918 nan 8.250 nan 0.000 0.469 468 S N 2.116 117.928 115.700 0.187 0.000 2.722 468 S HA 0.832 5.302 4.470 0.000 0.000 0.292 468 S C 0.091 174.779 174.600 0.146 0.000 1.135 468 S CA -0.753 57.519 58.200 0.120 0.000 1.003 468 S CB 1.802 65.119 63.200 0.195 0.000 1.067 468 S HN 0.677 nan 8.310 nan 0.000 0.546 469 G N -0.659 108.090 108.800 -0.085 0.000 2.718 469 G HA2 0.586 4.546 3.960 0.000 0.000 0.295 469 G HA3 0.586 4.546 3.960 0.000 0.000 0.295 469 G C -1.984 172.784 174.900 -0.221 0.000 1.421 469 G CA -0.713 44.442 45.100 0.091 0.000 0.902 469 G HN 0.652 nan 8.290 nan 0.000 0.501 470 Y N 1.111 121.632 120.300 0.367 0.000 2.473 470 Y HA 0.354 4.904 4.550 0.000 0.000 0.345 470 Y C 0.268 176.437 175.900 0.448 0.000 0.932 470 Y CA -0.655 57.678 58.100 0.387 0.000 1.124 470 Y CB 1.436 40.194 38.460 0.497 0.000 1.162 470 Y HN 0.318 nan 8.280 nan 0.000 0.629 471 V N 1.768 121.949 119.914 0.445 0.000 2.432 471 V HA 0.788 4.908 4.120 0.000 0.000 0.271 471 V C 0.648 176.868 176.094 0.210 0.000 1.046 471 V CA 0.286 62.822 62.300 0.394 0.000 0.945 471 V CB 0.540 32.680 31.823 0.530 0.000 0.992 471 V HN 0.771 nan 8.190 nan 0.000 0.471 472 G N 4.574 113.468 108.800 0.156 0.000 2.381 472 G HA2 -0.099 3.861 3.960 0.000 0.000 0.672 472 G HA3 -0.099 3.861 3.960 0.000 0.000 0.672 472 G C -0.923 174.078 174.900 0.168 0.000 1.324 472 G CA -0.967 44.134 45.100 0.002 0.000 0.975 472 G HN 0.703 nan 8.290 nan 0.000 0.593 473 N N 0.040 118.775 118.700 0.059 0.000 2.530 473 N HA 0.430 5.170 4.740 0.000 0.000 0.273 473 N C 0.885 176.399 175.510 0.007 0.000 1.173 473 N CA -0.670 52.436 53.050 0.093 0.000 0.967 473 N CB 0.804 39.309 38.487 0.030 0.000 1.109 473 N HN 0.477 nan 8.380 nan 0.000 0.453 474 I N 2.391 122.913 120.570 -0.079 0.000 2.815 474 I HA -0.039 4.131 4.170 0.000 0.000 0.291 474 I C 0.374 176.443 176.117 -0.080 0.000 1.209 474 I CA 0.518 61.737 61.300 -0.135 0.000 1.431 474 I CB -0.338 37.541 38.000 -0.202 0.000 1.351 474 I HN 0.459 nan 8.210 nan 0.000 0.585 475 I N 7.680 128.220 120.570 -0.050 0.000 2.389 475 I HA 0.269 4.439 4.170 0.000 0.000 0.288 475 I C -2.226 173.880 176.117 -0.018 0.000 0.999 475 I CA -1.984 59.290 61.300 -0.043 0.000 1.129 475 I CB 1.968 39.953 38.000 -0.025 0.000 1.288 475 I HN 0.305 nan 8.210 nan 0.000 0.444 476 P HA 0.139 nan 4.420 nan 0.000 0.271 476 P C -0.829 176.391 177.300 -0.132 0.000 1.220 476 P CA -0.230 62.815 63.100 -0.092 0.000 0.768 476 P CB 0.547 32.160 31.700 -0.144 0.000 0.848 477 R N 1.938 122.365 120.500 -0.122 0.000 2.389 477 R HA 0.448 4.788 4.340 0.000 0.000 0.295 477 R C 1.407 177.613 176.300 -0.157 0.000 1.075 477 R CA 0.547 56.574 56.100 -0.122 0.000 1.005 477 R CB 0.057 30.301 30.300 -0.093 0.000 0.987 477 R HN 0.829 nan 8.270 nan 0.000 0.452 478 G N 1.372 110.063 108.800 -0.181 0.000 2.391 478 G HA2 -0.187 3.773 3.960 0.000 0.000 0.204 478 G HA3 -0.187 3.773 3.960 0.000 0.000 0.204 478 G C -0.004 174.689 174.900 -0.344 0.000 1.012 478 G CA -0.588 44.378 45.100 -0.222 0.000 0.651 478 G HN 0.482 nan 8.290 nan 0.000 0.494 479 E N 1.429 121.441 120.200 -0.313 0.000 2.349 479 E HA 0.487 4.837 4.350 0.000 0.000 0.265 479 E C -0.126 176.260 176.600 -0.356 0.000 1.064 479 E CA -0.241 55.977 56.400 -0.303 0.000 0.886 479 E CB 0.533 30.130 29.700 -0.172 0.000 1.036 479 E HN 0.547 nan 8.360 nan 0.000 0.413 480 H N 0.786 119.871 119.070 0.025 0.000 2.525 480 H HA 0.203 4.759 4.556 0.000 0.000 0.340 480 H C 1.244 176.607 175.328 0.058 0.000 1.168 480 H CA -0.461 55.633 56.048 0.078 0.000 1.247 480 H CB 0.953 30.798 29.762 0.139 0.000 1.568 480 H HN 0.576 nan 8.280 nan 0.000 0.536 481 H N 1.075 120.166 119.070 0.035 0.000 2.457 481 H HA -0.128 4.428 4.556 0.000 0.000 0.297 481 H C 0.218 175.704 175.328 0.263 0.000 1.092 481 H CA 1.457 57.512 56.048 0.012 0.000 1.309 481 H CB 0.491 30.101 29.762 -0.255 0.000 1.382 481 H HN 0.487 nan 8.280 nan 0.000 0.535 482 Y N -0.242 120.357 120.300 0.498 0.000 2.584 482 Y HA 0.327 4.877 4.550 0.000 0.000 0.254 482 Y C 1.420 177.501 175.900 0.302 0.000 1.177 482 Y CA -0.616 57.736 58.100 0.419 0.000 1.216 482 Y CB -0.059 38.657 38.460 0.428 0.000 1.172 482 Y HN -0.017 nan 8.280 nan 0.000 0.529 483 G N 0.004 109.013 108.800 0.349 0.000 2.616 483 G HA2 0.043 4.003 3.960 0.000 0.000 0.268 483 G HA3 0.043 4.003 3.960 0.000 0.000 0.268 483 G C 0.903 175.927 174.900 0.207 0.000 1.213 483 G CA -0.308 44.927 45.100 0.226 0.000 0.926 483 G HN 0.310 nan 8.290 nan 0.000 0.523 484 Q N -0.888 118.998 119.800 0.144 0.000 2.152 484 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 484 Q C 1.974 178.060 176.000 0.144 0.000 0.985 484 Q CA 1.582 57.461 55.803 0.126 0.000 0.863 484 Q CB -0.149 28.633 28.738 0.074 0.000 0.904 484 Q HN 0.806 nan 8.270 nan 0.000 0.422 485 W N 0.185 121.470 121.300 -0.026 0.000 2.354 485 W HA -0.216 4.444 4.660 0.000 0.000 0.315 485 W C 1.660 178.125 176.519 -0.090 0.000 1.206 485 W CA 1.006 58.309 57.345 -0.069 0.000 1.290 485 W CB -0.096 29.307 29.460 -0.096 0.000 1.152 485 W HN 0.272 nan 8.180 nan 0.000 0.489 486 M N 0.877 120.519 119.600 0.070 0.000 2.254 486 M HA -0.167 4.313 4.480 0.000 0.000 0.265 486 M C 1.524 177.601 176.300 -0.371 0.000 1.066 486 M CA 1.218 56.381 55.300 -0.227 0.000 1.123 486 M CB -1.789 30.717 32.600 -0.157 0.000 1.388 486 M HN -0.012 nan 8.290 nan 0.000 0.425 487 N N 0.994 119.703 118.700 0.015 0.000 2.104 487 N HA -0.174 4.566 4.740 0.000 0.000 0.190 487 N C 1.462 176.995 175.510 0.038 0.000 1.024 487 N CA 1.056 54.209 53.050 0.172 0.000 0.853 487 N CB -0.739 37.881 38.487 0.222 0.000 1.008 487 N HN 0.433 nan 8.380 nan 0.000 0.424 488 N N 0.989 119.644 118.700 -0.076 0.000 2.069 488 N HA -0.216 4.524 4.740 0.000 0.000 0.191 488 N C 1.708 177.118 175.510 -0.167 0.000 1.031 488 N CA 1.170 54.136 53.050 -0.140 0.000 0.852 488 N CB -0.455 37.862 38.487 -0.283 0.000 1.018 488 N HN 0.443 nan 8.380 nan 0.000 0.423 489 H N -0.247 118.606 119.070 -0.362 0.000 2.289 489 H HA -0.188 4.368 4.556 0.000 0.000 0.296 489 H C 1.591 176.885 175.328 -0.057 0.000 1.091 489 H CA 2.171 58.059 56.048 -0.267 0.000 1.274 489 H CB -0.382 29.151 29.762 -0.382 0.000 1.364 489 H HN 0.265 nan 8.280 nan 0.000 0.490 490 Y N 0.246 120.511 120.300 -0.059 0.000 2.151 490 Y HA -0.192 4.358 4.550 0.000 0.000 0.284 490 Y C 2.827 178.701 175.900 -0.044 0.000 1.166 490 Y CA 1.089 59.163 58.100 -0.042 0.000 1.163 490 Y CB -0.852 37.651 38.460 0.072 0.000 0.974 490 Y HN 0.208 nan 8.280 nan 0.000 0.511 491 L N -1.207 120.082 121.223 0.110 0.000 2.156 491 L HA -0.146 4.194 4.340 0.000 0.000 0.208 491 L C 2.227 179.077 176.870 -0.033 0.000 1.095 491 L CA 1.352 56.214 54.840 0.036 0.000 0.770 491 L CB -1.107 40.981 42.059 0.049 0.000 0.914 491 L HN 0.299 nan 8.230 nan 0.000 0.439 492 Y N 0.305 120.504 120.300 -0.168 0.000 2.165 492 Y HA -0.245 4.305 4.550 0.000 0.000 0.286 492 Y C 2.335 178.152 175.900 -0.137 0.000 1.155 492 Y CA 1.791 59.789 58.100 -0.170 0.000 1.164 492 Y CB -0.527 37.810 38.460 -0.206 0.000 0.978 492 Y HN 0.218 nan 8.280 nan 0.000 0.513 493 A N -0.711 121.994 122.820 -0.192 0.000 1.933 493 A HA -0.125 4.195 4.320 0.000 0.000 0.218 493 A C 2.338 179.937 177.584 0.026 0.000 1.175 493 A CA 1.942 53.896 52.037 -0.138 0.000 0.628 493 A CB -1.241 17.753 19.000 -0.010 0.000 0.814 493 A HN 0.348 nan 8.150 nan 0.000 0.444 494 V N -0.138 119.774 119.914 -0.003 0.000 2.323 494 V HA -0.226 3.894 4.120 0.000 0.000 0.244 494 V C 2.432 178.460 176.094 -0.111 0.000 1.041 494 V CA 2.312 64.607 62.300 -0.008 0.000 1.025 494 V CB -0.618 31.198 31.823 -0.013 0.000 0.656 494 V HN 0.531 nan 8.190 nan 0.000 0.451 495 K N 0.071 120.319 120.400 -0.254 0.000 2.097 495 K HA -0.201 4.119 4.320 0.000 0.000 0.206 495 K C 2.261 178.802 176.600 -0.098 0.000 1.049 495 K CA 1.483 57.612 56.287 -0.264 0.000 0.933 495 K CB -0.178 32.149 32.500 -0.289 0.000 0.717 495 K HN 0.336 nan 8.250 nan 0.000 0.442 496 K N 0.765 121.089 120.400 -0.128 0.000 2.062 496 K HA -0.080 4.240 4.320 0.000 0.000 0.205 496 K C 2.130 178.820 176.600 0.151 0.000 1.051 496 K CA 1.098 57.385 56.287 -0.002 0.000 0.941 496 K CB -0.090 32.327 32.500 -0.138 0.000 0.719 496 K HN 0.108 nan 8.250 nan 0.000 0.440 497 A N 1.307 124.132 122.820 0.008 0.000 1.917 497 A HA -0.192 4.128 4.320 0.000 0.000 0.219 497 A C 2.331 179.867 177.584 -0.079 0.000 1.182 497 A CA 2.112 53.945 52.037 -0.340 0.000 0.633 497 A CB -0.864 17.946 19.000 -0.318 0.000 0.819 497 A HN 0.510 nan 8.150 nan 0.000 0.448 498 A N -0.102 122.762 122.820 0.073 0.000 1.902 498 A HA -0.184 4.136 4.320 0.000 0.000 0.217 498 A C 1.730 179.330 177.584 0.027 0.000 1.181 498 A CA 1.829 53.995 52.037 0.217 0.000 0.623 498 A CB -0.614 18.591 19.000 0.343 0.000 0.818 498 A HN 0.470 nan 8.150 nan 0.000 0.443 499 D N -1.261 119.144 120.400 0.009 0.000 2.190 499 D HA -0.161 4.479 4.640 0.000 0.000 0.200 499 D C 0.985 177.130 176.300 -0.258 0.000 0.992 499 D CA 1.326 55.263 54.000 -0.104 0.000 0.854 499 D CB -0.323 40.415 40.800 -0.104 0.000 0.936 499 D HN 0.692 nan 8.370 nan 0.000 0.462 500 Y N 0.368 120.520 120.300 -0.248 0.000 2.461 500 Y HA 0.067 4.617 4.550 0.000 0.000 0.277 500 Y C 0.334 175.952 175.900 -0.470 0.000 1.182 500 Y CA -0.262 57.666 58.100 -0.287 0.000 1.276 500 Y CB 0.334 38.638 38.460 -0.259 0.000 1.087 500 Y HN -0.282 nan 8.280 nan 0.000 0.519 501 K N 0.138 120.148 120.400 -0.649 0.000 3.150 501 K HA -0.210 4.111 4.320 0.000 0.000 0.267 501 K C -0.797 175.316 176.600 -0.812 0.000 1.028 501 K CA 0.655 56.037 56.287 -1.508 0.000 0.753 501 K CB -2.414 29.309 32.500 -1.294 0.000 1.288 501 K HN 0.446 nan 8.250 nan 0.000 0.473 502 I N 0.712 121.062 120.570 -0.367 0.000 2.441 502 I HA 0.317 4.487 4.170 0.000 0.000 0.295 502 I C 0.760 176.994 176.117 0.196 0.000 0.994 502 I CA -0.845 60.400 61.300 -0.091 0.000 1.144 502 I CB 1.329 39.134 38.000 -0.326 0.000 1.314 502 I HN 0.015 nan 8.210 nan 0.000 0.445 503 M N 5.477 125.215 119.600 0.230 0.000 2.314 503 M HA 0.471 4.951 4.480 0.000 0.000 0.342 503 M C -0.879 175.474 176.300 0.088 0.000 1.171 503 M CA -0.687 54.733 55.300 0.200 0.000 1.098 503 M CB 1.803 34.486 32.600 0.139 0.000 1.559 503 M HN 0.214 nan 8.290 nan 0.000 0.459 504 V N 2.416 122.395 119.914 0.109 0.000 2.540 504 V HA 0.393 4.513 4.120 0.000 0.000 0.302 504 V C -0.713 175.453 176.094 0.120 0.000 1.035 504 V CA -0.778 61.594 62.300 0.120 0.000 0.873 504 V CB 1.917 33.841 31.823 0.168 0.000 0.992 504 V HN 0.855 nan 8.190 nan 0.000 0.428 505 N N 3.491 122.267 118.700 0.127 0.000 2.569 505 N HA 0.584 5.324 4.740 0.000 0.000 0.254 505 N C -0.622 175.052 175.510 0.274 0.000 1.004 505 N CA -0.214 52.929 53.050 0.155 0.000 0.904 505 N CB 1.627 40.168 38.487 0.089 0.000 1.165 505 N HN 0.848 nan 8.380 nan 0.000 0.513 506 A N 3.756 126.754 122.820 0.296 0.000 2.280 506 A HA 0.339 4.659 4.320 0.000 0.000 0.320 506 A C -0.336 177.499 177.584 0.419 0.000 1.366 506 A CA -0.568 51.702 52.037 0.389 0.000 0.938 506 A CB -0.029 19.197 19.000 0.375 0.000 1.157 506 A HN 0.797 nan 8.150 nan 0.000 0.536 507 H N 1.197 120.457 119.070 0.317 0.000 2.551 507 H HA 0.157 4.713 4.556 0.000 0.000 0.358 507 H C 0.253 175.835 175.328 0.423 0.000 1.151 507 H CA 0.446 56.692 56.048 0.331 0.000 1.374 507 H CB 0.842 30.813 29.762 0.348 0.000 1.473 507 H HN 0.932 nan 8.280 nan 0.000 0.574 508 E N -1.561 118.899 120.200 0.434 0.000 3.680 508 E HA -0.243 4.107 4.350 0.000 0.000 0.309 508 E C -0.051 176.761 176.600 0.353 0.000 0.793 508 E CA 0.835 57.488 56.400 0.421 0.000 1.083 508 E CB -1.165 28.862 29.700 0.545 0.000 1.548 508 E HN 0.702 nan 8.360 nan 0.000 0.456 509 A N 0.255 123.140 122.820 0.107 0.000 2.327 509 A HA 0.448 4.768 4.320 0.000 0.000 0.255 509 A C 0.665 178.139 177.584 -0.182 0.000 1.099 509 A CA 0.429 52.142 52.037 -0.540 0.000 0.801 509 A CB 0.328 18.854 19.000 -0.791 0.000 1.062 509 A HN 0.093 nan 8.150 nan 0.000 0.496 510 T N 1.443 115.845 114.554 -0.254 0.000 2.933 510 T HA 0.290 4.640 4.350 0.000 0.000 0.306 510 T C 0.600 175.240 174.700 -0.099 0.000 1.045 510 T CA 0.380 62.449 62.100 -0.051 0.000 1.143 510 T CB -0.103 68.882 68.868 0.194 0.000 1.003 510 T HN 0.735 nan 8.240 nan 0.000 0.540 511 R N 4.081 124.494 120.500 -0.145 0.000 2.643 511 R HA 0.323 4.663 4.340 0.000 0.000 0.270 511 R C -2.535 173.803 176.300 0.064 0.000 1.061 511 R CA -1.356 54.733 56.100 -0.017 0.000 1.107 511 R CB -0.776 29.523 30.300 -0.002 0.000 0.999 511 R HN 0.290 nan 8.270 nan 0.000 0.460 512 P HA 0.061 nan 4.420 nan 0.000 0.272 512 P C -0.397 176.997 177.300 0.157 0.000 1.230 512 P CA -0.274 62.905 63.100 0.132 0.000 0.788 512 P CB 0.949 32.740 31.700 0.151 0.000 0.949 513 T N -4.244 110.373 114.554 0.105 0.000 3.641 513 T HA 0.453 4.804 4.350 0.000 0.000 0.313 513 T C 0.861 175.572 174.700 0.019 0.000 0.952 513 T CA 0.220 62.329 62.100 0.014 0.000 1.004 513 T CB -0.824 68.004 68.868 -0.066 0.000 1.209 513 T HN 0.699 nan 8.240 nan 0.000 0.493 514 G N 1.627 110.471 108.800 0.072 0.000 2.175 514 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 514 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 514 G C 0.744 175.673 174.900 0.049 0.000 0.982 514 G CA 0.130 45.262 45.100 0.053 0.000 0.641 514 G HN 0.597 nan 8.290 nan 0.000 0.527 515 I N 1.388 122.012 120.570 0.090 0.000 2.614 515 I HA -0.197 3.973 4.170 0.000 0.000 0.258 515 I C 3.117 179.314 176.117 0.133 0.000 1.189 515 I CA 1.353 62.724 61.300 0.118 0.000 1.462 515 I CB -0.620 37.487 38.000 0.179 0.000 1.092 515 I HN 0.623 nan 8.210 nan 0.000 0.442 516 C N 0.504 119.891 119.300 0.145 0.000 2.403 516 C HA -0.189 4.271 4.460 0.000 0.000 0.282 516 C C 2.885 177.855 174.990 -0.033 0.000 1.297 516 C CA 0.722 59.826 59.018 0.143 0.000 1.785 516 C CB -1.587 26.283 27.740 0.216 0.000 1.963 516 C HN 0.533 nan 8.230 nan 0.000 0.507 517 R N 1.539 121.995 120.500 -0.074 0.000 2.083 517 R HA -0.135 4.205 4.340 0.000 0.000 0.237 517 R C 2.174 178.341 176.300 -0.222 0.000 1.137 517 R CA 2.410 58.412 56.100 -0.164 0.000 0.951 517 R CB -0.641 29.518 30.300 -0.235 0.000 0.851 517 R HN 0.650 nan 8.270 nan 0.000 0.434 518 T N -0.842 113.582 114.554 -0.216 0.000 2.812 518 T HA -0.100 4.251 4.350 0.000 0.000 0.264 518 T C -0.034 174.297 174.700 -0.614 0.000 1.042 518 T CA 1.140 62.998 62.100 -0.403 0.000 1.140 518 T CB -0.090 68.561 68.868 -0.362 0.000 0.870 518 T HN 0.221 nan 8.240 nan 0.000 0.445 519 Y N 0.741 121.050 120.300 0.015 0.000 2.749 519 Y HA 0.360 4.910 4.550 0.000 0.000 0.343 519 Y C -2.264 173.682 175.900 0.077 0.000 1.015 519 Y CA -2.982 55.151 58.100 0.056 0.000 1.270 519 Y CB 1.450 39.967 38.460 0.096 0.000 1.097 519 Y HN 0.049 nan 8.280 nan 0.000 0.571 520 P HA -0.119 nan 4.420 nan 0.000 0.231 520 P C 0.996 178.488 177.300 0.320 0.000 1.158 520 P CA 1.128 64.299 63.100 0.119 0.000 0.763 520 P CB 0.264 31.910 31.700 -0.089 0.000 0.805 521 N N -0.146 118.681 118.700 0.213 0.000 2.494 521 N HA -0.076 4.664 4.740 0.000 0.000 0.182 521 N C 0.561 176.219 175.510 0.248 0.000 1.076 521 N CA 0.218 53.383 53.050 0.192 0.000 0.908 521 N CB -0.708 37.959 38.487 0.299 0.000 0.967 521 N HN 0.124 nan 8.380 nan 0.000 0.449 522 L N 2.582 123.989 121.223 0.306 0.000 2.415 522 L HA 0.186 4.526 4.340 0.000 0.000 0.269 522 L C 1.139 178.197 176.870 0.315 0.000 1.244 522 L CA -0.156 54.852 54.840 0.280 0.000 1.113 522 L CB -0.469 41.759 42.059 0.282 0.000 1.352 522 L HN 0.227 nan 8.230 nan 0.000 0.433 523 I N 0.063 120.698 120.570 0.109 0.000 3.728 523 I HA 0.505 4.675 4.170 0.000 0.000 0.307 523 I C 0.791 176.794 176.117 -0.189 0.000 1.276 523 I CA 0.149 61.317 61.300 -0.220 0.000 1.285 523 I CB -0.241 37.521 38.000 -0.396 0.000 1.038 523 I HN 0.532 nan 8.210 nan 0.000 0.445 524 G N 0.609 109.410 108.800 0.002 0.000 2.632 524 G HA2 0.436 4.396 3.960 0.000 0.000 0.292 524 G HA3 0.436 4.396 3.960 0.000 0.000 0.292 524 G C -1.975 172.988 174.900 0.105 0.000 1.465 524 G CA -0.667 44.451 45.100 0.031 0.000 0.824 524 G HN 0.088 nan 8.290 nan 0.000 0.509 525 N N -0.717 118.035 118.700 0.086 0.000 2.455 525 N HA 0.299 5.039 4.740 0.000 0.000 0.278 525 N C 0.387 175.878 175.510 -0.031 0.000 1.291 525 N CA -0.621 52.474 53.050 0.075 0.000 0.780 525 N CB 3.229 41.758 38.487 0.071 0.000 1.520 525 N HN 0.707 nan 8.380 nan 0.000 0.486 526 E N 0.556 120.637 120.200 -0.198 0.000 2.033 526 E HA 0.086 4.436 4.350 0.000 0.000 0.197 526 E C -0.390 176.193 176.600 -0.028 0.000 0.955 526 E CA 0.620 56.859 56.400 -0.268 0.000 0.855 526 E CB 0.027 29.322 29.700 -0.674 0.000 0.841 526 E HN 0.536 nan 8.360 nan 0.000 0.476 527 S N -0.239 115.477 115.700 0.027 0.000 3.749 527 S HA -0.116 4.354 4.470 0.000 0.000 0.348 527 S C -0.388 174.264 174.600 0.086 0.000 1.045 527 S CA 0.393 58.639 58.200 0.075 0.000 1.051 527 S CB -1.924 61.301 63.200 0.042 0.000 0.898 527 S HN 0.761 nan 8.310 nan 0.000 0.472 528 A N -0.013 122.873 122.820 0.110 0.000 2.343 528 A HA 0.697 5.017 4.320 0.000 0.000 0.296 528 A C -0.670 177.009 177.584 0.158 0.000 1.020 528 A CA -0.682 51.439 52.037 0.141 0.000 0.579 528 A CB 0.599 19.712 19.000 0.189 0.000 1.441 528 A HN 0.330 nan 8.150 nan 0.000 0.552 529 R N 0.371 120.997 120.500 0.210 0.000 2.242 529 R HA 0.472 4.812 4.340 0.000 0.000 0.334 529 R C 0.481 177.016 176.300 0.392 0.000 1.071 529 R CA 0.760 56.935 56.100 0.126 0.000 0.922 529 R CB 0.421 30.674 30.300 -0.079 0.000 1.023 529 R HN 1.105 nan 8.270 nan 0.000 0.458 530 G N 1.028 110.009 108.800 0.301 0.000 2.642 530 G HA2 0.074 4.035 3.960 0.000 0.000 0.291 530 G HA3 0.074 4.035 3.960 0.000 0.000 0.291 530 G C 0.567 175.410 174.900 -0.095 0.000 1.345 530 G CA -0.420 44.720 45.100 0.067 0.000 1.043 530 G HN 0.545 nan 8.290 nan 0.000 0.528 531 T N 0.220 114.461 114.554 -0.522 0.000 2.778 531 T HA -0.167 4.183 4.350 0.000 0.000 0.269 531 T C 2.231 176.984 174.700 0.088 0.000 1.050 531 T CA 2.098 64.042 62.100 -0.260 0.000 1.137 531 T CB -0.317 68.351 68.868 -0.334 0.000 0.860 531 T HN 0.786 nan 8.240 nan 0.000 0.468 532 E N 0.276 120.604 120.200 0.213 0.000 2.171 532 E HA -0.239 4.111 4.350 0.000 0.000 0.197 532 E C 1.562 177.721 176.600 -0.734 0.000 0.997 532 E CA 1.470 57.817 56.400 -0.088 0.000 0.810 532 E CB -0.718 29.008 29.700 0.044 0.000 0.738 532 E HN 0.574 nan 8.360 nan 0.000 0.467 533 Y N 1.607 121.722 120.300 -0.308 0.000 2.497 533 Y HA -0.049 4.501 4.550 0.000 0.000 0.292 533 Y C 2.048 177.864 175.900 -0.139 0.000 1.137 533 Y CA 1.096 59.077 58.100 -0.198 0.000 1.285 533 Y CB 0.124 38.625 38.460 0.069 0.000 0.991 533 Y HN 0.055 nan 8.280 nan 0.000 0.556 534 E N -0.987 119.224 120.200 0.017 0.000 2.338 534 E HA -0.151 4.199 4.350 0.000 0.000 0.197 534 E C 2.027 178.645 176.600 0.030 0.000 1.007 534 E CA 0.953 57.392 56.400 0.066 0.000 0.849 534 E CB -0.090 29.686 29.700 0.127 0.000 0.774 534 E HN 0.266 nan 8.360 nan 0.000 0.506 535 S N -0.535 115.047 115.700 -0.196 0.000 2.517 535 S HA 0.027 4.498 4.470 0.000 0.000 0.214 535 S C 0.547 175.089 174.600 -0.096 0.000 0.991 535 S CA -0.214 57.801 58.200 -0.308 0.000 0.906 535 S CB 0.081 62.841 63.200 -0.733 0.000 0.789 535 S HN 0.022 nan 8.310 nan 0.000 0.513 536 F N 1.237 121.153 119.950 -0.056 0.000 2.772 536 F HA 0.544 5.071 4.527 0.000 0.000 0.302 536 F C 1.612 177.431 175.800 0.031 0.000 1.136 536 F CA -0.599 57.362 58.000 -0.065 0.000 1.322 536 F CB 0.183 39.072 39.000 -0.184 0.000 0.967 536 F HN 0.254 nan 8.300 nan 0.000 0.513 537 G N -0.835 108.069 108.800 0.172 0.000 2.316 537 G HA2 0.231 4.191 3.960 0.000 0.000 0.203 537 G HA3 0.231 4.191 3.960 0.000 0.000 0.203 537 G C 0.493 175.453 174.900 0.100 0.000 0.999 537 G CA -0.082 45.097 45.100 0.132 0.000 0.649 537 G HN 1.129 nan 8.290 nan 0.000 0.489 538 G N -0.657 108.202 108.800 0.098 0.000 2.484 538 G HA2 0.366 4.326 3.960 0.000 0.000 0.685 538 G HA3 0.366 4.326 3.960 0.000 0.000 0.685 538 G C -1.026 173.881 174.900 0.010 0.000 1.294 538 G CA 0.003 45.124 45.100 0.035 0.000 0.879 538 G HN 0.869 nan 8.290 nan 0.000 0.646 539 N N 0.181 118.852 118.700 -0.049 0.000 2.472 539 N HA 0.468 5.208 4.740 0.000 0.000 0.289 539 N C 0.303 175.690 175.510 -0.205 0.000 1.156 539 N CA -0.525 52.444 53.050 -0.136 0.000 0.940 539 N CB 1.216 39.635 38.487 -0.115 0.000 1.200 539 N HN 0.651 nan 8.380 nan 0.000 0.511 540 K N 0.290 120.546 120.400 -0.241 0.000 2.414 540 K HA 0.072 4.392 4.320 0.000 0.000 0.272 540 K C 0.983 177.373 176.600 -0.351 0.000 0.993 540 K CA -0.301 55.763 56.287 -0.372 0.000 0.964 540 K CB 0.702 32.876 32.500 -0.544 0.000 0.925 540 K HN 0.192 nan 8.250 nan 0.000 0.487 541 V N 2.367 121.981 119.914 -0.500 0.000 2.469 541 V HA -0.260 3.860 4.120 0.000 0.000 0.251 541 V C 1.632 177.652 176.094 -0.124 0.000 1.064 541 V CA 1.647 63.695 62.300 -0.419 0.000 1.066 541 V CB -0.781 30.764 31.823 -0.464 0.000 0.667 541 V HN 0.747 nan 8.190 nan 0.000 0.461 542 Y N -1.193 119.091 120.300 -0.028 0.000 2.490 542 Y HA 0.198 4.749 4.550 0.000 0.000 0.281 542 Y C 2.045 177.967 175.900 0.036 0.000 1.174 542 Y CA -0.186 57.919 58.100 0.009 0.000 1.295 542 Y CB -1.701 36.777 38.460 0.031 0.000 1.062 542 Y HN 0.348 nan 8.280 nan 0.000 0.522 543 H N 2.199 121.431 119.070 0.271 0.000 2.289 543 H HA -0.173 4.383 4.556 0.000 0.000 0.296 543 H C 1.991 177.334 175.328 0.026 0.000 1.091 543 H CA 2.975 59.151 56.048 0.214 0.000 1.274 543 H CB -0.476 29.386 29.762 0.166 0.000 1.364 543 H HN 0.439 nan 8.280 nan 0.000 0.490 544 T N -2.804 111.714 114.554 -0.060 0.000 3.113 544 T HA -0.087 4.263 4.350 0.000 0.000 0.263 544 T C 1.760 176.325 174.700 -0.224 0.000 1.143 544 T CA 1.110 63.042 62.100 -0.280 0.000 1.090 544 T CB -0.704 67.995 68.868 -0.282 0.000 0.922 544 T HN 0.542 nan 8.240 nan 0.000 0.521 545 T N -1.203 113.273 114.554 -0.129 0.000 3.129 545 T HA 0.339 4.689 4.350 0.000 0.000 0.251 545 T C 1.618 176.213 174.700 -0.174 0.000 1.117 545 T CA -0.129 61.891 62.100 -0.134 0.000 1.034 545 T CB -0.477 68.339 68.868 -0.086 0.000 0.968 545 T HN 0.497 nan 8.240 nan 0.000 0.526 546 I N -0.150 120.260 120.570 -0.266 0.000 3.300 546 I HA 0.205 4.375 4.170 0.000 0.000 0.279 546 I C 2.226 178.085 176.117 -0.430 0.000 1.172 546 I CA 0.062 61.112 61.300 -0.418 0.000 1.431 546 I CB -0.100 37.513 38.000 -0.646 0.000 1.240 546 I HN 0.104 nan 8.210 nan 0.000 0.453 547 L N 1.498 122.439 121.223 -0.469 0.000 2.021 547 L HA -0.202 4.138 4.340 0.000 0.000 0.215 547 L C -0.455 176.236 176.870 -0.299 0.000 1.074 547 L CA 2.036 56.646 54.840 -0.383 0.000 0.760 547 L CB -1.970 39.835 42.059 -0.423 0.000 0.889 547 L HN 0.191 nan 8.230 nan 0.000 0.433 548 P HA -0.145 nan 4.420 nan 0.000 0.220 548 P C 1.254 178.276 177.300 -0.464 0.000 1.148 548 P CA 1.332 64.202 63.100 -0.383 0.000 0.803 548 P CB 0.011 31.425 31.700 -0.476 0.000 0.782 549 F N -1.182 118.555 119.950 -0.355 0.000 2.710 549 F HA 0.004 4.531 4.527 0.000 0.000 0.298 549 F C 1.956 177.569 175.800 -0.312 0.000 1.137 549 F CA 1.185 58.968 58.000 -0.362 0.000 1.444 549 F CB -0.751 37.971 39.000 -0.462 0.000 1.111 549 F HN 0.025 nan 8.300 nan 0.000 0.580 550 T N -2.996 111.472 114.554 -0.145 0.000 3.364 550 T HA 0.134 4.484 4.350 0.000 0.000 0.179 550 T C 1.823 176.440 174.700 -0.140 0.000 0.939 550 T CA 0.075 62.093 62.100 -0.136 0.000 1.094 550 T CB -0.362 68.453 68.868 -0.088 0.000 1.532 550 T HN -0.120 nan 8.240 nan 0.000 0.346 551 R N 1.521 121.989 120.500 -0.055 0.000 2.103 551 R HA 0.117 4.458 4.340 0.000 0.000 0.242 551 R C 2.278 178.557 176.300 -0.035 0.000 1.142 551 R CA 1.687 57.780 56.100 -0.012 0.000 0.960 551 R CB -1.596 28.738 30.300 0.056 0.000 0.858 551 R HN 0.595 nan 8.270 nan 0.000 0.439 552 L N 0.459 121.642 121.223 -0.067 0.000 2.362 552 L HA 0.026 4.366 4.340 0.000 0.000 0.219 552 L C 0.201 177.068 176.870 -0.006 0.000 1.134 552 L CA 0.109 54.935 54.840 -0.023 0.000 0.807 552 L CB -0.147 41.879 42.059 -0.055 0.000 0.927 552 L HN -0.026 nan 8.230 nan 0.000 0.447 553 V N 1.137 121.011 119.914 -0.066 0.000 2.403 553 V HA 0.294 4.414 4.120 0.000 0.000 0.265 553 V C 1.126 177.299 176.094 0.131 0.000 1.034 553 V CA 0.963 63.249 62.300 -0.022 0.000 1.036 553 V CB 0.123 31.890 31.823 -0.094 0.000 1.032 553 V HN 0.604 nan 8.190 nan 0.000 0.478 554 G N 3.298 112.187 108.800 0.149 0.000 2.296 554 G HA2 0.233 4.193 3.960 0.000 0.000 0.188 554 G HA3 0.233 4.193 3.960 0.000 0.000 0.188 554 G C 0.370 175.376 174.900 0.176 0.000 1.000 554 G CA -0.243 44.969 45.100 0.187 0.000 0.672 554 G HN 1.799 nan 8.290 nan 0.000 0.483 555 G N -0.584 108.329 108.800 0.188 0.000 2.358 555 G HA2 0.594 4.554 3.960 0.000 0.000 0.303 555 G HA3 0.594 4.554 3.960 0.000 0.000 0.303 555 G C -3.258 171.780 174.900 0.230 0.000 1.537 555 G CA 0.162 45.414 45.100 0.253 0.000 0.928 555 G HN 0.506 nan 8.290 nan 0.000 0.656 556 P HA 0.397 nan 4.420 nan 0.000 0.273 556 P C -0.301 177.033 177.300 0.056 0.000 1.250 556 P CA -0.269 62.905 63.100 0.123 0.000 0.793 556 P CB 1.008 32.679 31.700 -0.049 0.000 1.011 557 M N 1.015 120.622 119.600 0.012 0.000 2.456 557 M HA 0.271 4.752 4.480 0.000 0.000 0.324 557 M C -0.690 175.629 176.300 0.032 0.000 1.124 557 M CA -0.713 54.609 55.300 0.036 0.000 0.959 557 M CB 1.534 34.174 32.600 0.067 0.000 1.692 557 M HN 0.090 nan 8.290 nan 0.000 0.444 558 D N 2.736 123.165 120.400 0.048 0.000 2.517 558 D HA 0.036 4.676 4.640 0.000 0.000 0.220 558 D C 0.048 176.408 176.300 0.100 0.000 1.158 558 D CA 0.275 54.329 54.000 0.090 0.000 0.992 558 D CB -0.016 40.894 40.800 0.182 0.000 1.058 558 D HN 0.557 nan 8.370 nan 0.000 0.516 559 Y N 2.878 123.157 120.300 -0.035 0.000 2.519 559 Y HA 0.000 4.550 4.550 0.000 0.000 0.287 559 Y C 1.024 176.903 175.900 -0.035 0.000 1.128 559 Y CA 1.353 59.441 58.100 -0.020 0.000 1.282 559 Y CB -0.164 38.260 38.460 -0.061 0.000 1.027 559 Y HN 0.432 nan 8.280 nan 0.000 0.551 560 T N -0.392 114.094 114.554 -0.114 0.000 3.580 560 T HA -0.139 4.211 4.350 0.000 0.000 0.402 560 T C -2.539 172.024 174.700 -0.228 0.000 0.765 560 T CA 0.173 62.106 62.100 -0.278 0.000 2.064 560 T CB -2.023 66.533 68.868 -0.520 0.000 1.724 560 T HN 0.325 nan 8.240 nan 0.000 0.719 561 P HA 0.607 nan 4.420 nan 0.000 0.293 561 P C 1.199 178.498 177.300 -0.002 0.000 1.304 561 P CA 0.916 63.972 63.100 -0.074 0.000 0.767 561 P CB 0.341 31.916 31.700 -0.209 0.000 1.247 562 G N -1.132 107.743 108.800 0.126 0.000 2.145 562 G HA2 -0.121 3.839 3.960 0.000 0.000 0.176 562 G HA3 -0.121 3.839 3.960 0.000 0.000 0.176 562 G C -0.207 174.736 174.900 0.072 0.000 1.013 562 G CA -0.580 44.685 45.100 0.275 0.000 0.689 562 G HN 0.361 nan 8.290 nan 0.000 0.506 563 I N 1.131 121.700 120.570 -0.000 0.000 2.396 563 I HA 0.389 4.560 4.170 0.000 0.000 0.289 563 I C 1.036 177.281 176.117 0.214 0.000 1.056 563 I CA -0.518 60.707 61.300 -0.125 0.000 1.365 563 I CB 0.289 38.136 38.000 -0.257 0.000 1.407 563 I HN -0.033 nan 8.210 nan 0.000 0.509 564 F N 3.178 123.064 119.950 -0.106 0.000 2.453 564 F HA 0.110 4.638 4.527 0.000 0.000 0.284 564 F C 1.407 177.145 175.800 -0.103 0.000 1.065 564 F CA 0.119 58.045 58.000 -0.124 0.000 1.411 564 F CB -0.199 38.745 39.000 -0.094 0.000 1.131 564 F HN 0.373 nan 8.300 nan 0.000 0.582 565 E N 0.955 121.280 120.200 0.209 0.000 1.963 565 E HA 0.133 4.483 4.350 0.000 0.000 0.274 565 E C 0.785 177.522 176.600 0.229 0.000 1.061 565 E CA 0.026 56.569 56.400 0.237 0.000 0.847 565 E CB 0.397 30.247 29.700 0.251 0.000 1.083 565 E HN 0.250 nan 8.360 nan 0.000 0.402 566 T N 0.781 115.454 114.554 0.199 0.000 3.148 566 T HA 0.035 4.385 4.350 0.000 0.000 0.253 566 T C 0.375 175.112 174.700 0.063 0.000 1.134 566 T CA 0.153 62.330 62.100 0.129 0.000 1.051 566 T CB -0.215 68.691 68.868 0.063 0.000 0.959 566 T HN 0.391 nan 8.240 nan 0.000 0.525 567 H N 0.621 119.793 119.070 0.170 0.000 2.690 567 H HA 0.276 4.832 4.556 0.000 0.000 0.289 567 H C 0.666 176.067 175.328 0.123 0.000 1.089 567 H CA -0.811 55.319 56.048 0.137 0.000 1.299 567 H CB 0.802 30.627 29.762 0.106 0.000 1.405 567 H HN 0.277 nan 8.280 nan 0.000 0.463 568 C N 2.485 121.887 119.300 0.171 0.000 2.422 568 C HA -0.161 4.299 4.460 0.000 0.000 0.286 568 C C 2.290 177.295 174.990 0.025 0.000 1.412 568 C CA 0.976 60.032 59.018 0.062 0.000 1.786 568 C CB -1.078 26.630 27.740 -0.054 0.000 1.835 568 C HN 0.813 nan 8.230 nan 0.000 0.533 569 N N 1.452 120.200 118.700 0.080 0.000 2.520 569 N HA -0.129 4.612 4.740 0.000 0.000 0.185 569 N C 1.147 176.675 175.510 0.030 0.000 1.068 569 N CA 1.056 54.131 53.050 0.042 0.000 0.911 569 N CB -0.616 37.904 38.487 0.056 0.000 0.961 569 N HN 0.485 nan 8.380 nan 0.000 0.446 570 K N -0.653 119.785 120.400 0.063 0.000 2.366 570 K HA 0.177 4.497 4.320 0.000 0.000 0.198 570 K C 1.454 178.061 176.600 0.011 0.000 1.044 570 K CA 0.554 56.866 56.287 0.043 0.000 0.973 570 K CB 0.046 32.593 32.500 0.079 0.000 0.767 570 K HN 0.204 nan 8.250 nan 0.000 0.475 571 M N 0.217 119.807 119.600 -0.016 0.000 2.325 571 M HA 0.018 4.498 4.480 0.000 0.000 0.265 571 M C 0.415 176.650 176.300 -0.108 0.000 1.094 571 M CA 0.869 56.119 55.300 -0.083 0.000 1.161 571 M CB -0.482 32.004 32.600 -0.191 0.000 1.358 571 M HN -0.007 nan 8.290 nan 0.000 0.446 572 N N 0.734 119.372 118.700 -0.103 0.000 2.549 572 N HA 0.229 4.969 4.740 0.000 0.000 0.290 572 N C -2.432 173.042 175.510 -0.060 0.000 1.122 572 N CA -1.611 51.379 53.050 -0.099 0.000 0.885 572 N CB 1.960 40.361 38.487 -0.143 0.000 1.455 572 N HN -0.200 nan 8.380 nan 0.000 0.521 573 P HA -0.024 nan 4.420 nan 0.000 0.223 573 P C 0.764 178.053 177.300 -0.018 0.000 1.151 573 P CA 0.692 63.778 63.100 -0.023 0.000 0.787 573 P CB 0.242 31.930 31.700 -0.021 0.000 0.788 574 A N -0.725 122.078 122.820 -0.029 0.000 2.209 574 A HA -0.058 4.262 4.320 0.000 0.000 0.212 574 A C 1.228 178.800 177.584 -0.020 0.000 1.158 574 A CA 0.404 52.427 52.037 -0.022 0.000 0.742 574 A CB -1.038 17.945 19.000 -0.028 0.000 0.790 574 A HN 0.143 nan 8.150 nan 0.000 0.472 575 N N 0.655 119.338 118.700 -0.029 0.000 2.501 575 N HA 0.196 4.936 4.740 0.000 0.000 0.245 575 N C -0.705 174.809 175.510 0.006 0.000 0.974 575 N CA -0.326 52.709 53.050 -0.025 0.000 0.941 575 N CB 0.206 38.649 38.487 -0.074 0.000 1.122 575 N HN 0.213 nan 8.380 nan 0.000 0.507 576 N N 0.589 119.306 118.700 0.029 0.000 2.276 576 N HA 0.022 4.762 4.740 0.000 0.000 0.212 576 N C -0.203 175.353 175.510 0.077 0.000 1.127 576 N CA -0.164 52.922 53.050 0.060 0.000 0.834 576 N CB 0.418 38.941 38.487 0.059 0.000 1.014 576 N HN 0.322 nan 8.380 nan 0.000 0.491 577 S N 0.648 116.384 115.700 0.060 0.000 2.576 577 S HA 0.103 4.573 4.470 0.000 0.000 0.276 577 S C -0.279 174.370 174.600 0.081 0.000 1.339 577 S CA -0.291 57.952 58.200 0.071 0.000 1.039 577 S CB 0.773 64.003 63.200 0.049 0.000 0.902 577 S HN 0.285 nan 8.310 nan 0.000 0.516 578 Q N 3.328 123.182 119.800 0.091 0.000 2.304 578 Q HA 0.459 4.800 4.340 0.000 0.000 0.270 578 Q C -1.425 174.633 176.000 0.097 0.000 1.035 578 Q CA -0.823 55.019 55.803 0.065 0.000 0.781 578 Q CB 1.511 30.290 28.738 0.068 0.000 1.261 578 Q HN 0.555 nan 8.270 nan 0.000 0.444 579 V N 4.494 124.466 119.914 0.097 0.000 2.540 579 V HA 0.037 4.158 4.120 0.000 0.000 0.297 579 V C 0.554 176.695 176.094 0.078 0.000 1.024 579 V CA 0.450 62.806 62.300 0.095 0.000 1.105 579 V CB 0.312 32.207 31.823 0.120 0.000 0.938 579 V HN 0.719 nan 8.190 nan 0.000 0.482 580 R N 3.501 123.951 120.500 -0.083 0.000 3.710 580 R HA 0.406 4.746 4.340 0.000 0.000 0.201 580 R C 0.026 176.226 176.300 -0.167 0.000 1.641 580 R CA 0.112 55.982 56.100 -0.382 0.000 1.390 580 R CB 0.292 30.076 30.300 -0.860 0.000 1.341 580 R HN 0.670 nan 8.270 nan 0.000 0.728 581 S N 0.144 115.920 115.700 0.126 0.000 2.552 581 S HA 0.294 4.764 4.470 0.000 0.000 0.272 581 S C -0.335 174.393 174.600 0.213 0.000 1.150 581 S CA -0.688 57.599 58.200 0.144 0.000 0.849 581 S CB 1.654 64.915 63.200 0.102 0.000 1.113 581 S HN 0.460 nan 8.310 nan 0.000 0.458 582 T N 1.065 115.724 114.554 0.176 0.000 2.881 582 T HA 0.539 4.889 4.350 0.000 0.000 0.278 582 T C 1.716 176.458 174.700 0.070 0.000 0.982 582 T CA -0.774 61.405 62.100 0.131 0.000 0.989 582 T CB 0.351 69.295 68.868 0.127 0.000 1.058 582 T HN 0.537 nan 8.240 nan 0.000 0.529 583 I N 0.782 121.348 120.570 -0.006 0.000 2.226 583 I HA -0.144 4.027 4.170 0.000 0.000 0.245 583 I C 2.974 179.031 176.117 -0.100 0.000 1.100 583 I CA 1.620 62.831 61.300 -0.150 0.000 1.374 583 I CB -0.780 36.938 38.000 -0.470 0.000 1.057 583 I HN 0.884 nan 8.210 nan 0.000 0.413 584 A N 0.488 123.287 122.820 -0.035 0.000 1.972 584 A HA -0.226 4.094 4.320 0.000 0.000 0.219 584 A C 2.450 180.045 177.584 0.018 0.000 1.169 584 A CA 1.337 53.375 52.037 0.002 0.000 0.635 584 A CB -0.581 18.473 19.000 0.090 0.000 0.810 584 A HN 0.323 nan 8.150 nan 0.000 0.446 585 R N -0.743 119.780 120.500 0.038 0.000 2.115 585 R HA -0.115 4.225 4.340 0.000 0.000 0.230 585 R C 1.937 178.272 176.300 0.057 0.000 1.111 585 R CA 1.277 57.392 56.100 0.025 0.000 0.976 585 R CB -0.230 30.093 30.300 0.038 0.000 0.870 585 R HN 0.510 nan 8.270 nan 0.000 0.445 586 Q N 0.702 120.571 119.800 0.114 0.000 2.124 586 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 586 Q C 2.298 178.475 176.000 0.294 0.000 0.977 586 Q CA 1.202 57.123 55.803 0.197 0.000 0.850 586 Q CB -0.228 28.692 28.738 0.303 0.000 0.901 586 Q HN 0.411 nan 8.270 nan 0.000 0.429 587 L N 0.048 121.432 121.223 0.270 0.000 2.017 587 L HA -0.168 4.172 4.340 0.000 0.000 0.208 587 L C 2.515 179.551 176.870 0.277 0.000 1.073 587 L CA 1.132 56.162 54.840 0.317 0.000 0.745 587 L CB -0.852 41.174 42.059 -0.056 0.000 0.894 587 L HN 0.107 nan 8.230 nan 0.000 0.432 588 A N 0.497 123.349 122.820 0.053 0.000 1.948 588 A HA -0.200 4.120 4.320 0.000 0.000 0.220 588 A C 2.255 179.877 177.584 0.063 0.000 1.177 588 A CA 1.617 53.656 52.037 0.003 0.000 0.636 588 A CB -0.839 18.099 19.000 -0.102 0.000 0.815 588 A HN 0.419 nan 8.150 nan 0.000 0.449 589 L N -2.134 119.103 121.223 0.022 0.000 2.265 589 L HA -0.209 4.131 4.340 0.000 0.000 0.215 589 L C 2.248 179.024 176.870 -0.156 0.000 1.117 589 L CA 1.063 55.832 54.840 -0.118 0.000 0.782 589 L CB -0.708 41.239 42.059 -0.186 0.000 0.914 589 L HN 0.475 nan 8.230 nan 0.000 0.441 590 Y N -0.978 119.399 120.300 0.130 0.000 2.483 590 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 590 Y C 2.213 178.207 175.900 0.157 0.000 1.143 590 Y CA 0.712 58.892 58.100 0.133 0.000 1.289 590 Y CB -0.242 38.298 38.460 0.134 0.000 0.983 590 Y HN -0.050 nan 8.280 nan 0.000 0.556 591 V N -1.850 118.204 119.914 0.235 0.000 3.048 591 V HA -0.096 4.024 4.120 0.000 0.000 0.241 591 V C 2.145 178.217 176.094 -0.036 0.000 1.129 591 V CA 1.569 63.921 62.300 0.087 0.000 1.128 591 V CB -0.321 31.572 31.823 0.115 0.000 0.849 591 V HN 0.447 nan 8.190 nan 0.000 0.475 592 T N -2.743 111.779 114.554 -0.053 0.000 3.067 592 T HA 0.113 4.463 4.350 0.000 0.000 0.261 592 T C 0.872 175.492 174.700 -0.133 0.000 1.110 592 T CA 0.524 62.556 62.100 -0.114 0.000 1.113 592 T CB -0.092 68.689 68.868 -0.145 0.000 0.917 592 T HN 0.122 nan 8.240 nan 0.000 0.499 593 M N 2.561 122.083 119.600 -0.130 0.000 2.628 593 M HA 0.339 4.819 4.480 0.000 0.000 0.327 593 M C -0.860 175.411 176.300 -0.049 0.000 1.223 593 M CA -1.573 53.636 55.300 -0.152 0.000 1.221 593 M CB -0.201 32.237 32.600 -0.269 0.000 1.202 593 M HN 0.336 nan 8.290 nan 0.000 0.473 594 Y N 2.028 122.288 120.300 -0.065 0.000 2.717 594 Y HA 0.246 4.796 4.550 0.000 0.000 0.330 594 Y C -0.025 175.911 175.900 0.060 0.000 1.217 594 Y CA 0.703 58.819 58.100 0.027 0.000 1.506 594 Y CB 0.505 38.984 38.460 0.032 0.000 1.268 594 Y HN 0.664 nan 8.280 nan 0.000 0.561 595 S N 6.904 121.999 115.700 -1.008 0.000 2.560 595 S HA 0.344 4.814 4.470 0.000 0.000 0.283 595 S C -2.561 171.592 174.600 -0.744 0.000 1.141 595 S CA -0.994 56.648 58.200 -0.931 0.000 0.902 595 S CB 1.716 64.692 63.200 -0.373 0.000 1.104 595 S HN 0.534 nan 8.310 nan 0.000 0.454 596 P HA 0.191 nan 4.420 nan 0.000 0.245 596 P C -0.060 177.009 177.300 -0.386 0.000 1.212 596 P CA 0.116 62.915 63.100 -0.501 0.000 0.774 596 P CB -0.031 31.191 31.700 -0.797 0.000 0.999 597 L N 0.773 121.804 121.223 -0.319 0.000 2.342 597 L HA 0.464 4.804 4.340 0.000 0.000 0.276 597 L C -0.969 175.914 176.870 0.021 0.000 0.997 597 L CA -0.259 54.502 54.840 -0.131 0.000 0.838 597 L CB 1.388 43.357 42.059 -0.149 0.000 1.224 597 L HN -0.250 nan 8.230 nan 0.000 0.416 598 Q N 5.934 125.822 119.800 0.147 0.000 2.309 598 Q HA 0.380 4.720 4.340 0.000 0.000 0.270 598 Q C -1.029 175.033 176.000 0.105 0.000 1.023 598 Q CA -0.297 55.590 55.803 0.140 0.000 0.758 598 Q CB 2.698 31.533 28.738 0.161 0.000 1.247 598 Q HN 0.767 nan 8.270 nan 0.000 0.455 599 M N 1.450 120.952 119.600 -0.163 0.000 2.314 599 M HA 0.574 5.054 4.480 0.000 0.000 0.342 599 M C -0.726 175.525 176.300 -0.082 0.000 1.171 599 M CA -0.406 54.523 55.300 -0.617 0.000 1.098 599 M CB 1.177 33.197 32.600 -0.968 0.000 1.559 599 M HN 0.677 nan 8.290 nan 0.000 0.459 600 A N 3.285 126.079 122.820 -0.043 0.000 2.273 600 A HA 0.674 4.994 4.320 0.000 0.000 0.320 600 A C 0.265 177.878 177.584 0.049 0.000 1.358 600 A CA -0.431 51.691 52.037 0.142 0.000 0.910 600 A CB 0.371 19.461 19.000 0.151 0.000 1.159 600 A HN 1.003 nan 8.150 nan 0.000 0.526 601 A N 1.917 124.726 122.820 -0.018 0.000 2.195 601 A HA 0.191 4.512 4.320 0.000 0.000 0.210 601 A C 0.868 178.326 177.584 -0.208 0.000 1.165 601 A CA 0.369 52.315 52.037 -0.151 0.000 0.806 601 A CB -0.059 18.795 19.000 -0.242 0.000 0.847 601 A HN 0.698 nan 8.150 nan 0.000 0.482 602 D N 0.197 120.377 120.400 -0.366 0.000 2.398 602 D HA 0.328 4.968 4.640 0.000 0.000 0.247 602 D C 0.472 176.471 176.300 -0.502 0.000 1.227 602 D CA -0.339 53.243 54.000 -0.697 0.000 0.980 602 D CB 0.644 40.791 40.800 -1.089 0.000 1.106 602 D HN 0.386 nan 8.370 nan 0.000 0.493 603 I N -1.873 118.466 120.570 -0.385 0.000 2.638 603 I HA 0.243 4.413 4.170 0.000 0.000 0.286 603 I C -1.859 173.863 176.117 -0.658 0.000 1.088 603 I CA -1.613 59.482 61.300 -0.342 0.000 1.397 603 I CB 0.842 38.758 38.000 -0.140 0.000 1.414 603 I HN 0.101 nan 8.210 nan 0.000 0.566 604 P HA -0.243 nan 4.420 nan 0.000 0.216 604 P C 1.308 178.158 177.300 -0.749 0.000 1.150 604 P CA 1.962 64.309 63.100 -1.255 0.000 0.843 604 P CB -0.004 30.825 31.700 -1.452 0.000 0.787 605 E N -0.964 118.952 120.200 -0.472 0.000 2.153 605 E HA -0.206 4.144 4.350 0.000 0.000 0.194 605 E C 1.563 178.042 176.600 -0.201 0.000 0.988 605 E CA 1.095 57.339 56.400 -0.260 0.000 0.811 605 E CB -0.774 28.820 29.700 -0.177 0.000 0.746 605 E HN 0.156 nan 8.360 nan 0.000 0.466 606 N N 0.105 118.647 118.700 -0.262 0.000 2.216 606 N HA -0.108 4.633 4.740 0.000 0.000 0.183 606 N C 1.433 176.912 175.510 -0.051 0.000 1.017 606 N CA 1.076 54.044 53.050 -0.136 0.000 0.861 606 N CB -0.420 37.965 38.487 -0.171 0.000 0.986 606 N HN 0.283 nan 8.380 nan 0.000 0.428 607 Y N 2.064 122.221 120.300 -0.238 0.000 2.224 607 Y HA -0.047 4.503 4.550 0.000 0.000 0.289 607 Y C 2.200 178.032 175.900 -0.112 0.000 1.146 607 Y CA 0.625 58.529 58.100 -0.327 0.000 1.182 607 Y CB -0.390 37.441 38.460 -1.048 0.000 0.983 607 Y HN 0.100 nan 8.280 nan 0.000 0.524 608 E N 0.127 120.335 120.200 0.013 0.000 2.153 608 E HA -0.198 4.152 4.350 0.000 0.000 0.194 608 E C 2.094 178.711 176.600 0.028 0.000 0.988 608 E CA 0.921 57.357 56.400 0.059 0.000 0.811 608 E CB -0.265 29.451 29.700 0.028 0.000 0.746 608 E HN 0.544 nan 8.360 nan 0.000 0.466 609 R N -0.478 119.987 120.500 -0.058 0.000 2.189 609 R HA -0.015 4.325 4.340 0.000 0.000 0.218 609 R C 0.493 176.488 176.300 -0.509 0.000 1.074 609 R CA 0.659 56.552 56.100 -0.344 0.000 0.991 609 R CB 0.114 30.065 30.300 -0.582 0.000 0.883 609 R HN 0.055 nan 8.270 nan 0.000 0.457 610 F N -0.993 119.128 119.950 0.286 0.000 2.623 610 F HA 0.232 4.759 4.527 0.000 0.000 0.361 610 F C 0.918 176.960 175.800 0.403 0.000 1.469 610 F CA -0.566 57.642 58.000 0.347 0.000 1.126 610 F CB 0.548 39.729 39.000 0.300 0.000 1.221 610 F HN -0.180 nan 8.300 nan 0.000 0.536 611 M N 1.050 120.901 119.600 0.417 0.000 2.213 611 M HA -0.188 4.292 4.480 0.000 0.000 0.263 611 M C 2.013 178.572 176.300 0.431 0.000 1.062 611 M CA 2.084 57.628 55.300 0.407 0.000 1.105 611 M CB -0.140 32.625 32.600 0.275 0.000 1.385 611 M HN 0.317 nan 8.290 nan 0.000 0.417 612 D N -0.101 120.540 120.400 0.402 0.000 2.117 612 D HA -0.127 4.513 4.640 0.000 0.000 0.198 612 D C 1.822 178.396 176.300 0.457 0.000 0.982 612 D CA 1.690 55.924 54.000 0.389 0.000 0.828 612 D CB -0.958 40.056 40.800 0.357 0.000 0.967 612 D HN 0.421 nan 8.370 nan 0.000 0.464 613 A N 0.161 123.204 122.820 0.372 0.000 1.898 613 A HA -0.057 4.263 4.320 0.000 0.000 0.216 613 A C 2.051 179.826 177.584 0.319 0.000 1.181 613 A CA 1.021 53.151 52.037 0.155 0.000 0.620 613 A CB -1.288 17.355 19.000 -0.596 0.000 0.819 613 A HN 0.218 nan 8.150 nan 0.000 0.442 614 F N 0.893 121.076 119.950 0.388 0.000 2.287 614 F HA -0.237 4.290 4.527 0.000 0.000 0.301 614 F C 2.239 178.074 175.800 0.058 0.000 1.069 614 F CA 1.914 60.072 58.000 0.265 0.000 1.372 614 F CB -0.372 38.746 39.000 0.198 0.000 1.056 614 F HN 0.355 nan 8.300 nan 0.000 0.523 615 Q N -0.296 119.588 119.800 0.140 0.000 2.135 615 Q HA -0.269 4.071 4.340 0.000 0.000 0.204 615 Q C 2.067 177.985 176.000 -0.137 0.000 0.981 615 Q CA 2.086 57.905 55.803 0.028 0.000 0.856 615 Q CB -0.890 28.003 28.738 0.258 0.000 0.902 615 Q HN 0.495 nan 8.270 nan 0.000 0.425 616 F N -0.216 119.505 119.950 -0.380 0.000 2.186 616 F HA -0.070 4.458 4.527 0.000 0.000 0.299 616 F C 1.600 177.111 175.800 -0.481 0.000 1.090 616 F CA 1.196 58.895 58.000 -0.502 0.000 1.307 616 F CB -0.094 38.343 39.000 -0.938 0.000 1.019 616 F HN 0.107 nan 8.300 nan 0.000 0.489 617 I N 0.079 120.271 120.570 -0.630 0.000 2.315 617 I HA -0.291 3.880 4.170 0.000 0.000 0.248 617 I C 2.227 177.730 176.117 -1.024 0.000 1.117 617 I CA 1.307 62.016 61.300 -0.986 0.000 1.404 617 I CB -0.518 36.892 38.000 -0.983 0.000 1.071 617 I HN 0.092 nan 8.210 nan 0.000 0.419 618 K N 0.545 120.375 120.400 -0.950 0.000 2.057 618 K HA -0.160 4.160 4.320 0.000 0.000 0.206 618 K C 1.597 177.827 176.600 -0.616 0.000 1.050 618 K CA 1.405 57.210 56.287 -0.804 0.000 0.935 618 K CB -0.089 32.077 32.500 -0.557 0.000 0.715 618 K HN 0.247 nan 8.250 nan 0.000 0.439 619 D N 0.447 120.532 120.400 -0.525 0.000 2.194 619 D HA -0.058 4.582 4.640 0.000 0.000 0.204 619 D C 0.523 176.477 176.300 -0.577 0.000 0.964 619 D CA 0.327 54.107 54.000 -0.368 0.000 0.846 619 D CB -0.120 40.618 40.800 -0.103 0.000 0.962 619 D HN -0.102 nan 8.370 nan 0.000 0.490 620 V N 0.945 120.319 119.914 -0.899 0.000 2.673 620 V HA 0.298 4.418 4.120 0.000 0.000 0.303 620 V C 0.364 175.934 176.094 -0.872 0.000 1.046 620 V CA -0.434 61.169 62.300 -1.161 0.000 1.126 620 V CB 0.773 31.970 31.823 -1.044 0.000 0.934 620 V HN 0.175 nan 8.190 nan 0.000 0.487 621 A N 5.901 128.128 122.820 -0.988 0.000 2.280 621 A HA 0.590 4.910 4.320 0.000 0.000 0.268 621 A C 0.581 177.702 177.584 -0.772 0.000 1.111 621 A CA -0.239 51.285 52.037 -0.854 0.000 0.814 621 A CB 0.507 18.894 19.000 -1.022 0.000 1.093 621 A HN 0.953 nan 8.150 nan 0.000 0.498 622 L N -1.308 119.440 121.223 -0.792 0.000 2.920 622 L HA 0.313 4.653 4.340 0.000 0.000 0.257 622 L C -0.356 176.140 176.870 -0.623 0.000 1.150 622 L CA 0.215 54.757 54.840 -0.496 0.000 0.959 622 L CB 0.444 42.304 42.059 -0.333 0.000 1.321 622 L HN 0.678 nan 8.230 nan 0.000 0.555 623 D N -0.998 118.729 120.400 -1.123 0.000 2.859 623 D HA 0.412 5.053 4.640 0.000 0.000 0.223 623 D C -1.950 173.797 176.300 -0.921 0.000 1.218 623 D CA -0.136 53.426 54.000 -0.729 0.000 0.850 623 D CB 1.700 42.323 40.800 -0.296 0.000 1.656 623 D HN -0.147 nan 8.370 nan 0.000 0.484 624 W N 1.732 123.031 121.300 -0.001 0.000 3.022 624 W HA 0.356 5.016 4.660 0.000 0.000 0.335 624 W C 0.544 176.984 176.519 -0.131 0.000 1.133 624 W CA -0.610 56.680 57.345 -0.091 0.000 1.219 624 W CB 1.622 31.017 29.460 -0.108 0.000 1.409 624 W HN 0.177 nan 8.180 nan 0.000 0.507 625 D N 0.822 121.251 120.400 0.048 0.000 2.271 625 D HA 0.030 4.670 4.640 0.000 0.000 0.206 625 D C -0.132 176.124 176.300 -0.074 0.000 0.967 625 D CA 1.175 55.149 54.000 -0.043 0.000 0.867 625 D CB 0.639 41.392 40.800 -0.079 0.000 0.960 625 D HN 0.471 nan 8.370 nan 0.000 0.509 626 E N -1.078 119.053 120.200 -0.114 0.000 2.372 626 E HA 0.403 4.753 4.350 0.000 0.000 0.279 626 E C -1.165 175.308 176.600 -0.213 0.000 0.946 626 E CA -0.512 55.802 56.400 -0.143 0.000 0.769 626 E CB 2.509 32.136 29.700 -0.121 0.000 1.230 626 E HN -0.246 nan 8.360 nan 0.000 0.442 627 T N 1.599 116.008 114.554 -0.243 0.000 2.886 627 T HA 0.375 4.726 4.350 0.000 0.000 0.292 627 T C -1.071 173.358 174.700 -0.451 0.000 1.012 627 T CA -0.781 61.059 62.100 -0.433 0.000 0.982 627 T CB 1.067 69.552 68.868 -0.638 0.000 1.018 627 T HN 0.248 nan 8.240 nan 0.000 0.451 628 N N 2.060 120.472 118.700 -0.480 0.000 2.443 628 N HA 0.288 5.028 4.740 0.000 0.000 0.269 628 N C -1.598 173.591 175.510 -0.536 0.000 0.985 628 N CA -0.543 52.249 53.050 -0.430 0.000 0.921 628 N CB 0.635 38.871 38.487 -0.418 0.000 1.195 628 N HN 0.490 nan 8.380 nan 0.000 0.492 629 Y N 4.077 124.271 120.300 -0.175 0.000 2.504 629 Y HA 0.219 4.769 4.550 0.000 0.000 0.351 629 Y C 1.537 177.355 175.900 -0.137 0.000 0.988 629 Y CA -0.361 57.633 58.100 -0.175 0.000 1.239 629 Y CB 0.799 39.149 38.460 -0.184 0.000 1.128 629 Y HN 0.417 nan 8.280 nan 0.000 0.525 630 L N 1.624 122.823 121.223 -0.041 0.000 2.145 630 L HA 0.113 4.453 4.340 0.000 0.000 0.201 630 L C 0.248 177.138 176.870 0.034 0.000 1.075 630 L CA 1.010 55.827 54.840 -0.038 0.000 0.773 630 L CB 0.108 42.122 42.059 -0.075 0.000 0.936 630 L HN 0.512 nan 8.230 nan 0.000 0.451 631 E N -0.843 119.395 120.200 0.063 0.000 2.314 631 E HA 0.704 5.055 4.350 0.000 0.000 0.272 631 E C -1.215 175.456 176.600 0.118 0.000 0.884 631 E CA -0.586 55.899 56.400 0.143 0.000 0.753 631 E CB 2.666 32.481 29.700 0.190 0.000 1.213 631 E HN 0.095 nan 8.360 nan 0.000 0.432 632 A N 2.356 125.229 122.820 0.089 0.000 2.500 632 A HA 0.535 4.856 4.320 0.000 0.000 0.291 632 A C -1.560 175.839 177.584 -0.309 0.000 1.048 632 A CA -0.593 51.394 52.037 -0.084 0.000 0.791 632 A CB 1.616 20.592 19.000 -0.040 0.000 1.309 632 A HN 0.520 nan 8.150 nan 0.000 0.397 633 E N 3.320 123.111 120.200 -0.681 0.000 2.281 633 E HA 0.561 4.911 4.350 0.000 0.000 0.266 633 E C -2.945 173.256 176.600 -0.665 0.000 0.893 633 E CA -1.905 54.055 56.400 -0.734 0.000 0.798 633 E CB 2.504 31.636 29.700 -0.945 0.000 1.245 633 E HN 0.362 nan 8.360 nan 0.000 0.410 634 P HA 0.107 nan 4.420 nan 0.000 0.262 634 P C 0.762 177.682 177.300 -0.634 0.000 1.182 634 P CA 1.374 63.809 63.100 -1.108 0.000 0.761 634 P CB 0.858 31.344 31.700 -2.023 0.000 0.795 635 G N 3.049 111.590 108.800 -0.432 0.000 2.225 635 G HA2 -0.273 3.687 3.960 0.000 0.000 0.254 635 G HA3 -0.273 3.687 3.960 0.000 0.000 0.254 635 G C 0.707 175.564 174.900 -0.072 0.000 0.988 635 G CA 0.478 45.448 45.100 -0.217 0.000 0.625 635 G HN 0.574 nan 8.290 nan 0.000 0.527 636 E N -1.662 118.450 120.200 -0.146 0.000 2.520 636 E HA 0.385 4.735 4.350 0.000 0.000 0.201 636 E C 0.464 177.082 176.600 0.030 0.000 0.894 636 E CA 0.741 57.127 56.400 -0.022 0.000 1.161 636 E CB 0.702 30.395 29.700 -0.010 0.000 1.137 636 E HN 0.892 nan 8.360 nan 0.000 0.510 637 Y N -0.683 119.536 120.300 -0.136 0.000 2.604 637 Y HA 0.632 5.183 4.550 0.000 0.000 0.331 637 Y C -1.378 174.396 175.900 -0.211 0.000 1.158 637 Y CA -1.262 56.693 58.100 -0.243 0.000 1.056 637 Y CB 1.091 39.189 38.460 -0.602 0.000 1.330 637 Y HN -0.186 nan 8.280 nan 0.000 0.457 638 I N 2.559 123.094 120.570 -0.058 0.000 2.569 638 I HA 0.580 4.750 4.170 0.000 0.000 0.290 638 I C -1.121 174.947 176.117 -0.083 0.000 1.088 638 I CA -0.836 60.412 61.300 -0.085 0.000 1.047 638 I CB 2.814 40.715 38.000 -0.164 0.000 1.237 638 I HN 0.860 nan 8.210 nan 0.000 0.421 639 T N 4.782 119.309 114.554 -0.044 0.000 2.881 639 T HA 0.777 5.127 4.350 0.000 0.000 0.291 639 T C -0.854 173.805 174.700 -0.068 0.000 0.990 639 T CA -0.538 61.526 62.100 -0.060 0.000 0.976 639 T CB 1.225 70.102 68.868 0.015 0.000 0.970 639 T HN 0.375 nan 8.240 nan 0.000 0.438 640 I N 2.233 122.737 120.570 -0.110 0.000 2.647 640 I HA 0.717 4.888 4.170 0.000 0.000 0.295 640 I C -0.268 175.728 176.117 -0.203 0.000 1.078 640 I CA -1.463 59.718 61.300 -0.199 0.000 1.048 640 I CB 2.258 40.115 38.000 -0.238 0.000 1.239 640 I HN 0.932 nan 8.210 nan 0.000 0.421 641 A N 6.191 128.825 122.820 -0.310 0.000 2.343 641 A HA 0.890 5.211 4.320 0.000 0.000 0.316 641 A C -0.696 176.775 177.584 -0.189 0.000 1.104 641 A CA -0.630 51.270 52.037 -0.228 0.000 0.768 641 A CB 1.187 19.827 19.000 -0.600 0.000 1.213 641 A HN 0.795 nan 8.150 nan 0.000 0.456 642 R N 1.242 121.676 120.500 -0.111 0.000 2.686 642 R HA 0.476 4.817 4.340 0.000 0.000 0.283 642 R C -0.927 175.244 176.300 -0.215 0.000 0.978 642 R CA -0.841 55.030 56.100 -0.383 0.000 0.897 642 R CB 2.636 32.175 30.300 -1.269 0.000 1.192 642 R HN 0.694 nan 8.270 nan 0.000 0.457 643 K N 1.750 121.790 120.400 -0.600 0.000 2.234 643 K HA 0.400 4.721 4.320 0.000 0.000 0.277 643 K C -0.470 176.148 176.600 0.031 0.000 1.038 643 K CA -0.295 55.504 56.287 -0.815 0.000 0.888 643 K CB 1.342 32.967 32.500 -1.458 0.000 1.091 643 K HN 0.747 nan 8.250 nan 0.000 0.467 644 A N 4.370 127.304 122.820 0.190 0.000 2.511 644 A HA 0.044 4.364 4.320 0.000 0.000 0.242 644 A C -0.103 177.426 177.584 -0.091 0.000 1.069 644 A CA -0.083 51.977 52.037 0.039 0.000 0.763 644 A CB 0.125 19.145 19.000 0.033 0.000 1.001 644 A HN 0.867 nan 8.150 nan 0.000 0.498 645 K N 1.941 122.234 120.400 -0.178 0.000 2.484 645 K HA 0.035 4.355 4.320 0.000 0.000 0.280 645 K C -0.527 176.011 176.600 -0.103 0.000 1.013 645 K CA 0.706 56.916 56.287 -0.128 0.000 1.029 645 K CB 0.042 32.453 32.500 -0.149 0.000 0.902 645 K HN 0.744 nan 8.250 nan 0.000 0.481 646 D N 1.095 121.452 120.400 -0.072 0.000 3.041 646 D HA -0.162 4.478 4.640 0.000 0.000 0.220 646 D C -0.336 175.941 176.300 -0.039 0.000 1.157 646 D CA 1.816 55.785 54.000 -0.052 0.000 0.876 646 D CB -1.344 39.422 40.800 -0.057 0.000 1.107 646 D HN 0.810 nan 8.370 nan 0.000 0.422 647 T N -3.921 110.612 114.554 -0.035 0.000 2.838 647 T HA 0.471 4.822 4.350 0.000 0.000 0.292 647 T C -0.410 174.298 174.700 0.014 0.000 1.113 647 T CA -0.750 61.349 62.100 -0.002 0.000 1.008 647 T CB 2.734 71.612 68.868 0.017 0.000 1.259 647 T HN -0.200 nan 8.240 nan 0.000 0.520 648 D N 0.712 121.157 120.400 0.076 0.000 2.755 648 D HA 0.214 4.855 4.640 0.000 0.000 0.257 648 D C -0.916 175.564 176.300 0.300 0.000 1.291 648 D CA -0.243 53.860 54.000 0.173 0.000 0.836 648 D CB 0.099 41.035 40.800 0.227 0.000 1.059 648 D HN 0.437 nan 8.370 nan 0.000 0.486 649 D N 0.195 120.702 120.400 0.178 0.000 2.175 649 D HA 0.248 4.888 4.640 0.000 0.000 0.248 649 D C -0.171 176.206 176.300 0.128 0.000 1.047 649 D CA -0.068 54.064 54.000 0.220 0.000 0.883 649 D CB 0.839 41.752 40.800 0.187 0.000 1.180 649 D HN 0.109 nan 8.370 nan 0.000 0.438 650 W N 0.894 122.197 121.300 0.004 0.000 2.781 650 W HA 0.457 5.117 4.660 0.000 0.000 0.345 650 W C -0.718 175.683 176.519 -0.197 0.000 1.085 650 W CA -0.727 56.667 57.345 0.080 0.000 1.198 650 W CB 1.064 30.619 29.460 0.160 0.000 1.423 650 W HN 0.206 nan 8.180 nan 0.000 0.532 651 Y N 1.003 121.572 120.300 0.448 0.000 2.425 651 Y HA 0.659 5.209 4.550 0.000 0.000 0.344 651 Y C -0.317 175.751 175.900 0.280 0.000 0.969 651 Y CA -1.261 57.079 58.100 0.401 0.000 1.052 651 Y CB 1.775 40.483 38.460 0.413 0.000 1.215 651 Y HN -0.033 nan 8.280 nan 0.000 0.451 652 V N 2.153 122.320 119.914 0.422 0.000 2.656 652 V HA 0.900 5.020 4.120 0.000 0.000 0.307 652 V C -0.092 176.129 176.094 0.213 0.000 1.051 652 V CA -0.709 61.753 62.300 0.270 0.000 0.893 652 V CB 1.873 33.901 31.823 0.341 0.000 0.999 652 V HN 0.922 nan 8.190 nan 0.000 0.426 653 G N 1.365 110.209 108.800 0.073 0.000 2.620 653 G HA2 0.605 4.566 3.960 0.000 0.000 0.301 653 G HA3 0.605 4.566 3.960 0.000 0.000 0.301 653 G C -1.441 173.329 174.900 -0.216 0.000 1.347 653 G CA -0.564 44.507 45.100 -0.048 0.000 0.971 653 G HN 0.934 nan 8.290 nan 0.000 0.488 654 C N 0.985 119.989 119.300 -0.493 0.000 2.482 654 C HA 0.879 5.339 4.460 0.000 0.000 0.317 654 C C 0.009 174.768 174.990 -0.386 0.000 1.197 654 C CA -0.342 58.337 59.018 -0.565 0.000 1.432 654 C CB 0.758 27.789 27.740 -1.182 0.000 2.062 654 C HN 0.895 nan 8.230 nan 0.000 0.471 655 T N 3.909 118.332 114.554 -0.218 0.000 2.841 655 T HA 0.795 5.145 4.350 0.000 0.000 0.283 655 T C -0.344 174.317 174.700 -0.065 0.000 1.000 655 T CA 0.118 62.139 62.100 -0.132 0.000 0.977 655 T CB 1.151 69.946 68.868 -0.122 0.000 0.979 655 T HN 1.485 nan 8.240 nan 0.000 0.446 656 A N 3.173 125.986 122.820 -0.013 0.000 2.423 656 A HA 0.927 5.247 4.320 0.000 0.000 0.304 656 A C 0.639 178.275 177.584 0.087 0.000 1.104 656 A CA -0.397 51.677 52.037 0.061 0.000 0.757 656 A CB 1.394 20.452 19.000 0.096 0.000 1.313 656 A HN 1.074 nan 8.150 nan 0.000 0.423 657 G N -0.473 108.408 108.800 0.135 0.000 2.624 657 G HA2 0.408 4.368 3.960 0.000 0.000 0.217 657 G HA3 0.408 4.368 3.960 0.000 0.000 0.217 657 G C 0.388 175.388 174.900 0.167 0.000 1.506 657 G CA 0.432 45.628 45.100 0.160 0.000 1.072 657 G HN 0.706 nan 8.290 nan 0.000 0.568 658 E N 0.650 120.961 120.200 0.184 0.000 2.130 658 E HA -0.129 4.221 4.350 0.000 0.000 0.196 658 E C 1.695 178.422 176.600 0.212 0.000 0.998 658 E CA 1.582 58.100 56.400 0.197 0.000 0.806 658 E CB -0.058 29.753 29.700 0.186 0.000 0.738 658 E HN 0.411 nan 8.360 nan 0.000 0.459 659 N N 0.325 119.147 118.700 0.202 0.000 2.230 659 N HA 0.169 4.909 4.740 0.000 0.000 0.202 659 N C 0.696 176.332 175.510 0.209 0.000 1.119 659 N CA 0.749 53.917 53.050 0.198 0.000 0.851 659 N CB 0.952 39.555 38.487 0.192 0.000 0.990 659 N HN 0.219 nan 8.380 nan 0.000 0.497 660 G N 1.047 109.957 108.800 0.184 0.000 2.698 660 G HA2 -0.265 3.695 3.960 0.000 0.000 0.233 660 G HA3 -0.265 3.695 3.960 0.000 0.000 0.233 660 G C -0.955 174.043 174.900 0.163 0.000 1.352 660 G CA -0.117 45.044 45.100 0.102 0.000 0.879 660 G HN 0.632 nan 8.290 nan 0.000 0.567 661 H N -1.412 117.590 119.070 -0.114 0.000 3.123 661 H HA 0.614 5.170 4.556 0.000 0.000 0.346 661 H C -0.503 174.817 175.328 -0.013 0.000 1.138 661 H CA 0.334 56.347 56.048 -0.058 0.000 1.273 661 H CB 1.383 31.087 29.762 -0.096 0.000 1.926 661 H HN 0.705 nan 8.280 nan 0.000 0.524 662 T N 3.874 118.090 114.554 -0.565 0.000 2.744 662 T HA 0.448 4.798 4.350 0.000 0.000 0.291 662 T C -0.471 173.872 174.700 -0.594 0.000 0.957 662 T CA -0.472 61.437 62.100 -0.319 0.000 1.002 662 T CB 0.651 69.448 68.868 -0.117 0.000 0.919 662 T HN 0.509 nan 8.240 nan 0.000 0.468 663 S N 3.250 118.829 115.700 -0.202 0.000 2.475 663 S HA 0.385 4.855 4.470 0.000 0.000 0.298 663 S C -0.029 174.529 174.600 -0.070 0.000 1.119 663 S CA -0.945 57.215 58.200 -0.068 0.000 1.085 663 S CB 1.013 64.327 63.200 0.190 0.000 1.028 663 S HN 0.493 nan 8.310 nan 0.000 0.489 664 K N 3.045 123.407 120.400 -0.064 0.000 2.423 664 K HA 0.348 4.668 4.320 0.000 0.000 0.234 664 K C -0.869 175.680 176.600 -0.085 0.000 1.051 664 K CA -0.203 56.044 56.287 -0.066 0.000 1.021 664 K CB 0.486 32.953 32.500 -0.056 0.000 1.474 664 K HN 0.479 nan 8.250 nan 0.000 0.474 665 L N 2.561 123.707 121.223 -0.129 0.000 2.349 665 L HA 0.291 4.631 4.340 0.000 0.000 0.275 665 L C -0.084 176.563 176.870 -0.371 0.000 1.115 665 L CA -0.704 53.969 54.840 -0.278 0.000 0.820 665 L CB 1.099 42.914 42.059 -0.407 0.000 1.135 665 L HN 0.144 nan 8.230 nan 0.000 0.445 666 V N 3.857 123.522 119.914 -0.415 0.000 2.444 666 V HA 0.227 4.348 4.120 0.000 0.000 0.294 666 V C -0.216 175.582 176.094 -0.493 0.000 1.022 666 V CA -0.302 61.803 62.300 -0.324 0.000 0.850 666 V CB 1.525 33.258 31.823 -0.150 0.000 0.992 666 V HN 0.475 nan 8.190 nan 0.000 0.426 667 F N 2.983 122.749 119.950 -0.308 0.000 2.873 667 F HA 0.173 4.700 4.527 0.000 0.000 0.289 667 F C 1.538 176.874 175.800 -0.772 0.000 1.206 667 F CA -0.595 56.966 58.000 -0.731 0.000 1.401 667 F CB -0.064 38.537 39.000 -0.664 0.000 0.996 667 F HN 0.676 nan 8.300 nan 0.000 0.511 668 D N -0.718 119.459 120.400 -0.370 0.000 2.363 668 D HA -0.188 4.452 4.640 0.000 0.000 0.226 668 D C 1.588 177.755 176.300 -0.221 0.000 1.020 668 D CA 0.249 54.111 54.000 -0.230 0.000 0.892 668 D CB -0.941 39.800 40.800 -0.099 0.000 0.900 668 D HN 0.433 nan 8.370 nan 0.000 0.531 669 F N 0.030 119.826 119.950 -0.257 0.000 2.558 669 F HA 0.253 4.780 4.527 0.000 0.000 0.298 669 F C 0.825 176.359 175.800 -0.444 0.000 1.119 669 F CA -0.682 57.098 58.000 -0.366 0.000 1.451 669 F CB -0.729 37.928 39.000 -0.571 0.000 1.091 669 F HN -0.223 nan 8.300 nan 0.000 0.563 670 L N 1.134 121.890 121.223 -0.779 0.000 2.476 670 L HA 0.183 4.523 4.340 0.000 0.000 0.264 670 L C 0.627 177.469 176.870 -0.046 0.000 1.224 670 L CA -0.376 54.178 54.840 -0.477 0.000 0.821 670 L CB 0.189 41.838 42.059 -0.683 0.000 1.101 670 L HN -0.017 nan 8.230 nan 0.000 0.488 671 T N 1.816 116.496 114.554 0.210 0.000 2.794 671 T HA 0.229 4.579 4.350 0.000 0.000 0.296 671 T C -2.285 172.493 174.700 0.129 0.000 0.949 671 T CA -0.974 61.243 62.100 0.195 0.000 1.101 671 T CB 0.833 69.848 68.868 0.245 0.000 0.905 671 T HN 0.321 nan 8.240 nan 0.000 0.516 672 P HA 0.201 nan 4.420 nan 0.000 0.265 672 P C 1.101 178.422 177.300 0.035 0.000 1.193 672 P CA 0.718 63.843 63.100 0.041 0.000 0.765 672 P CB 0.280 31.996 31.700 0.027 0.000 0.823 673 G N 1.579 110.391 108.800 0.020 0.000 2.225 673 G HA2 -0.251 3.709 3.960 0.000 0.000 0.254 673 G HA3 -0.251 3.709 3.960 0.000 0.000 0.254 673 G C 0.173 175.061 174.900 -0.020 0.000 0.988 673 G CA -0.068 45.032 45.100 0.000 0.000 0.625 673 G HN 0.549 nan 8.290 nan 0.000 0.527 674 K N 0.499 120.889 120.400 -0.016 0.000 2.098 674 K HA 0.574 4.894 4.320 0.000 0.000 0.258 674 K C 0.259 176.767 176.600 -0.153 0.000 0.973 674 K CA -0.432 55.780 56.287 -0.125 0.000 0.898 674 K CB 0.907 33.286 32.500 -0.202 0.000 1.057 674 K HN 0.307 nan 8.250 nan 0.000 0.447 675 Q N 1.388 121.026 119.800 -0.270 0.000 2.301 675 Q HA 0.393 4.733 4.340 0.000 0.000 0.267 675 Q C -1.299 174.479 176.000 -0.371 0.000 1.035 675 Q CA -0.785 54.911 55.803 -0.178 0.000 0.856 675 Q CB 1.753 30.434 28.738 -0.095 0.000 1.337 675 Q HN 0.464 nan 8.270 nan 0.000 0.450 676 Y N 0.079 120.339 120.300 -0.067 0.000 2.492 676 Y HA 0.438 4.988 4.550 0.000 0.000 0.346 676 Y C -0.405 175.450 175.900 -0.074 0.000 0.997 676 Y CA -0.843 57.221 58.100 -0.060 0.000 1.025 676 Y CB 1.544 39.956 38.460 -0.080 0.000 1.263 676 Y HN 0.455 nan 8.280 nan 0.000 0.454 677 I N 3.172 123.802 120.570 0.099 0.000 2.301 677 I HA 0.457 4.627 4.170 0.000 0.000 0.292 677 I C -0.033 176.107 176.117 0.038 0.000 1.046 677 I CA -0.124 61.202 61.300 0.043 0.000 1.282 677 I CB 0.507 38.526 38.000 0.032 0.000 1.409 677 I HN 0.659 nan 8.210 nan 0.000 0.484 678 A N 4.858 127.669 122.820 -0.016 0.000 2.292 678 A HA 0.762 5.082 4.320 0.000 0.000 0.319 678 A C -0.136 177.433 177.584 -0.025 0.000 1.206 678 A CA -0.398 51.614 52.037 -0.043 0.000 0.835 678 A CB 0.654 19.562 19.000 -0.153 0.000 1.164 678 A HN 0.592 nan 8.150 nan 0.000 0.505 679 T N 2.079 116.650 114.554 0.028 0.000 2.786 679 T HA 0.486 4.836 4.350 0.000 0.000 0.283 679 T C -0.462 174.213 174.700 -0.042 0.000 0.992 679 T CA -0.328 61.745 62.100 -0.046 0.000 0.954 679 T CB 1.166 70.019 68.868 -0.026 0.000 0.934 679 T HN 0.402 nan 8.240 nan 0.000 0.440 680 V N 4.529 124.357 119.914 -0.144 0.000 2.350 680 V HA 0.359 4.480 4.120 0.000 0.000 0.276 680 V C -1.012 174.999 176.094 -0.138 0.000 1.028 680 V CA -0.854 61.415 62.300 -0.052 0.000 0.860 680 V CB 0.146 31.939 31.823 -0.050 0.000 0.990 680 V HN 0.831 nan 8.190 nan 0.000 0.453 681 Y N 3.532 123.846 120.300 0.023 0.000 2.369 681 Y HA 0.741 5.291 4.550 0.000 0.000 0.337 681 Y C 0.444 176.382 175.900 0.063 0.000 0.961 681 Y CA -0.406 57.714 58.100 0.033 0.000 1.186 681 Y CB 1.582 40.006 38.460 -0.061 0.000 1.139 681 Y HN 0.726 nan 8.280 nan 0.000 0.494 682 A N 2.138 125.089 122.820 0.219 0.000 2.469 682 A HA 0.532 4.853 4.320 0.000 0.000 0.299 682 A C -1.074 176.631 177.584 0.201 0.000 1.098 682 A CA -1.038 51.120 52.037 0.202 0.000 0.737 682 A CB 1.004 20.077 19.000 0.123 0.000 1.312 682 A HN 0.597 nan 8.150 nan 0.000 0.414 683 D N 1.402 121.913 120.400 0.185 0.000 2.472 683 D HA 0.378 5.018 4.640 0.000 0.000 0.237 683 D C 0.829 177.213 176.300 0.140 0.000 1.141 683 D CA 0.996 55.094 54.000 0.163 0.000 0.875 683 D CB 1.110 41.998 40.800 0.146 0.000 1.192 683 D HN 0.744 nan 8.370 nan 0.000 0.450 684 A N 2.363 125.253 122.820 0.117 0.000 2.386 684 A HA 0.052 4.372 4.320 0.000 0.000 0.246 684 A C 1.461 179.098 177.584 0.089 0.000 1.089 684 A CA -0.201 51.882 52.037 0.077 0.000 0.790 684 A CB 0.306 19.331 19.000 0.042 0.000 1.042 684 A HN 0.662 nan 8.150 nan 0.000 0.497 685 K N -0.179 120.261 120.400 0.066 0.000 2.211 685 K HA -0.121 4.199 4.320 0.000 0.000 0.203 685 K C -0.014 176.626 176.600 0.067 0.000 1.050 685 K CA 1.649 57.977 56.287 0.070 0.000 0.945 685 K CB -0.080 32.441 32.500 0.034 0.000 0.732 685 K HN 0.680 nan 8.250 nan 0.000 0.451 686 D N 0.953 121.383 120.400 0.051 0.000 2.388 686 D HA 0.161 4.801 4.640 0.000 0.000 0.221 686 D C 0.128 176.458 176.300 0.051 0.000 1.133 686 D CA -0.416 53.610 54.000 0.043 0.000 0.831 686 D CB 0.175 40.989 40.800 0.023 0.000 0.962 686 D HN 0.302 nan 8.370 nan 0.000 0.502 687 A N 0.388 123.252 122.820 0.074 0.000 2.466 687 A HA 0.403 4.724 4.320 0.000 0.000 0.238 687 A C -0.236 177.393 177.584 0.075 0.000 1.074 687 A CA 0.061 52.145 52.037 0.080 0.000 0.774 687 A CB 0.185 19.249 19.000 0.106 0.000 1.015 687 A HN 0.304 nan 8.150 nan 0.000 0.498 688 D N -0.104 120.330 120.400 0.056 0.000 2.836 688 D HA 0.230 4.870 4.640 0.000 0.000 0.215 688 D C 0.845 177.151 176.300 0.010 0.000 1.255 688 D CA -0.435 53.572 54.000 0.011 0.000 0.822 688 D CB 0.332 41.081 40.800 -0.085 0.000 1.656 688 D HN 0.608 nan 8.370 nan 0.000 0.511 689 W N 4.379 125.709 121.300 0.050 0.000 2.342 689 W HA -0.085 4.575 4.660 0.000 0.000 0.297 689 W C 1.056 177.590 176.519 0.025 0.000 1.213 689 W CA 0.935 58.301 57.345 0.035 0.000 1.251 689 W CB -0.260 29.219 29.460 0.032 0.000 1.136 689 W HN 0.406 nan 8.180 nan 0.000 0.526 690 K N 0.311 120.097 120.400 -1.023 0.000 2.141 690 K HA -0.081 4.239 4.320 0.000 0.000 0.202 690 K C 2.029 178.397 176.600 -0.387 0.000 1.045 690 K CA 1.153 56.809 56.287 -1.052 0.000 0.971 690 K CB 0.035 31.475 32.500 -1.767 0.000 0.795 690 K HN -0.186 nan 8.250 nan 0.000 0.459 691 E N 0.163 120.178 120.200 -0.309 0.000 2.340 691 E HA -0.010 4.340 4.350 0.000 0.000 0.194 691 E C -0.027 176.553 176.600 -0.032 0.000 0.996 691 E CA 0.462 56.784 56.400 -0.130 0.000 0.869 691 E CB 0.414 30.040 29.700 -0.124 0.000 0.835 691 E HN 0.136 nan 8.360 nan 0.000 0.493 692 N N 0.061 118.747 118.700 -0.022 0.000 2.700 692 N HA 0.091 4.831 4.740 0.000 0.000 0.242 692 N C -2.388 173.160 175.510 0.064 0.000 1.541 692 N CA -0.975 52.096 53.050 0.035 0.000 0.764 692 N CB 1.029 39.530 38.487 0.024 0.000 1.319 692 N HN -0.194 nan 8.380 nan 0.000 0.518 693 P HA 0.013 nan 4.420 nan 0.000 0.230 693 P C 0.436 177.785 177.300 0.082 0.000 1.168 693 P CA 0.779 63.942 63.100 0.106 0.000 0.793 693 P CB 0.603 32.378 31.700 0.124 0.000 0.851 694 Q N -0.326 119.524 119.800 0.084 0.000 2.320 694 Q HA 0.285 4.625 4.340 0.000 0.000 0.201 694 Q C 0.464 176.541 176.000 0.128 0.000 0.910 694 Q CA -0.346 55.489 55.803 0.055 0.000 0.946 694 Q CB 0.186 28.964 28.738 0.066 0.000 1.062 694 Q HN 0.097 nan 8.270 nan 0.000 0.503 695 A N 1.436 124.315 122.820 0.098 0.000 2.437 695 A HA 0.360 4.680 4.320 0.000 0.000 0.303 695 A C -0.724 176.925 177.584 0.107 0.000 1.324 695 A CA -0.274 51.792 52.037 0.048 0.000 0.983 695 A CB -0.653 18.373 19.000 0.043 0.000 1.142 695 A HN 0.331 nan 8.150 nan 0.000 0.541 696 Y N 0.166 120.485 120.300 0.031 0.000 2.576 696 Y HA 0.838 5.388 4.550 0.000 0.000 0.346 696 Y C -0.021 175.910 175.900 0.052 0.000 1.018 696 Y CA -0.751 57.373 58.100 0.039 0.000 1.050 696 Y CB 1.175 39.647 38.460 0.020 0.000 1.280 696 Y HN 0.464 nan 8.280 nan 0.000 0.474 697 T N 0.298 114.980 114.554 0.213 0.000 2.887 697 T HA 0.799 5.149 4.350 0.000 0.000 0.288 697 T C -1.020 173.777 174.700 0.162 0.000 1.021 697 T CA -0.695 61.474 62.100 0.114 0.000 1.000 697 T CB 1.465 70.364 68.868 0.051 0.000 1.034 697 T HN 0.735 nan 8.240 nan 0.000 0.467 698 I N 1.908 122.523 120.570 0.074 0.000 2.447 698 I HA 0.458 4.629 4.170 0.000 0.000 0.287 698 I C -0.302 175.758 176.117 -0.095 0.000 1.023 698 I CA -0.884 60.374 61.300 -0.071 0.000 1.083 698 I CB 2.039 39.993 38.000 -0.076 0.000 1.245 698 I HN 0.519 nan 8.210 nan 0.000 0.434 699 K N 5.859 126.176 120.400 -0.139 0.000 2.397 699 K HA 0.516 4.836 4.320 0.000 0.000 0.253 699 K C -0.997 175.537 176.600 -0.110 0.000 0.932 699 K CA -0.947 55.284 56.287 -0.094 0.000 0.795 699 K CB 3.111 35.570 32.500 -0.068 0.000 1.159 699 K HN 0.420 nan 8.250 nan 0.000 0.424 700 K N 1.484 121.838 120.400 -0.077 0.000 2.323 700 K HA 0.606 4.926 4.320 0.000 0.000 0.259 700 K C -0.771 175.799 176.600 -0.050 0.000 0.947 700 K CA -0.524 55.725 56.287 -0.064 0.000 0.819 700 K CB 1.638 34.112 32.500 -0.043 0.000 1.109 700 K HN 0.840 nan 8.250 nan 0.000 0.429 701 G N 2.799 111.567 108.800 -0.054 0.000 2.682 701 G HA2 0.401 4.362 3.960 0.000 0.000 0.303 701 G HA3 0.401 4.362 3.960 0.000 0.000 0.303 701 G C -1.622 173.245 174.900 -0.056 0.000 1.341 701 G CA -0.666 44.401 45.100 -0.055 0.000 0.784 701 G HN 0.396 nan 8.290 nan 0.000 0.497 702 I N 0.862 121.397 120.570 -0.059 0.000 2.392 702 I HA 0.540 4.710 4.170 0.000 0.000 0.295 702 I C -0.223 175.838 176.117 -0.094 0.000 0.985 702 I CA -0.391 60.877 61.300 -0.052 0.000 1.221 702 I CB 1.071 39.047 38.000 -0.038 0.000 1.366 702 I HN 0.252 nan 8.210 nan 0.000 0.467 703 L N 4.976 126.138 121.223 -0.101 0.000 2.354 703 L HA 0.645 4.985 4.340 0.000 0.000 0.264 703 L C 0.147 176.977 176.870 -0.066 0.000 1.008 703 L CA -0.475 54.242 54.840 -0.206 0.000 0.819 703 L CB 2.495 44.259 42.059 -0.491 0.000 1.339 703 L HN 0.695 nan 8.230 nan 0.000 0.420 704 T N -3.346 111.149 114.554 -0.098 0.000 2.804 704 T HA 0.195 4.545 4.350 0.000 0.000 0.290 704 T C 0.586 175.225 174.700 -0.102 0.000 1.099 704 T CA -0.690 61.403 62.100 -0.010 0.000 1.011 704 T CB 1.234 70.103 68.868 0.001 0.000 1.291 704 T HN 0.626 nan 8.240 nan 0.000 0.523 705 N N 0.343 119.001 118.700 -0.071 0.000 2.585 705 N HA -0.097 4.643 4.740 0.000 0.000 0.188 705 N C 0.790 176.250 175.510 -0.082 0.000 1.102 705 N CA 0.542 53.516 53.050 -0.126 0.000 0.920 705 N CB -0.276 38.154 38.487 -0.095 0.000 0.963 705 N HN 0.479 nan 8.380 nan 0.000 0.447 706 K N 0.071 120.441 120.400 -0.050 0.000 2.374 706 K HA 0.199 4.519 4.320 0.000 0.000 0.196 706 K C 0.155 176.746 176.600 -0.015 0.000 1.023 706 K CA -0.062 56.206 56.287 -0.032 0.000 1.103 706 K CB 0.421 32.906 32.500 -0.025 0.000 0.848 706 K HN 0.095 nan 8.250 nan 0.000 0.528 707 S N 1.649 117.343 115.700 -0.010 0.000 2.585 707 S HA 0.237 4.708 4.470 0.000 0.000 0.273 707 S C 0.033 174.739 174.600 0.177 0.000 1.339 707 S CA -0.073 58.146 58.200 0.032 0.000 1.028 707 S CB 1.021 64.167 63.200 -0.091 0.000 0.906 707 S HN 0.058 nan 8.310 nan 0.000 0.528 708 K N 1.243 121.728 120.400 0.141 0.000 2.464 708 K HA 0.585 4.905 4.320 0.000 0.000 0.253 708 K C -1.476 175.207 176.600 0.137 0.000 0.933 708 K CA -0.493 55.869 56.287 0.125 0.000 0.801 708 K CB 1.716 34.229 32.500 0.022 0.000 1.271 708 K HN 0.411 nan 8.250 nan 0.000 0.430 709 L N 1.799 123.112 121.223 0.149 0.000 2.408 709 L HA 0.420 4.760 4.340 0.000 0.000 0.268 709 L C -0.683 176.177 176.870 -0.016 0.000 0.986 709 L CA -1.070 53.819 54.840 0.081 0.000 0.820 709 L CB 1.894 44.041 42.059 0.147 0.000 1.303 709 L HN 0.506 nan 8.230 nan 0.000 0.411 710 N N 3.529 122.207 118.700 -0.037 0.000 2.426 710 N HA 0.635 5.375 4.740 0.000 0.000 0.257 710 N C -1.377 174.086 175.510 -0.078 0.000 1.002 710 N CA -0.096 52.921 53.050 -0.056 0.000 0.942 710 N CB 0.929 39.393 38.487 -0.040 0.000 1.112 710 N HN 0.468 nan 8.380 nan 0.000 0.499 711 L N 1.931 123.089 121.223 -0.107 0.000 2.371 711 L HA 0.420 4.760 4.340 0.000 0.000 0.262 711 L C -0.402 176.496 176.870 0.048 0.000 1.006 711 L CA -0.898 53.864 54.840 -0.130 0.000 0.818 711 L CB 2.589 44.329 42.059 -0.532 0.000 1.354 711 L HN 0.451 nan 8.230 nan 0.000 0.415 712 H N 1.618 120.699 119.070 0.019 0.000 2.609 712 H HA 0.603 5.160 4.556 0.000 0.000 0.344 712 H C -1.250 174.183 175.328 0.176 0.000 1.040 712 H CA -0.643 55.449 56.048 0.074 0.000 1.216 712 H CB 2.091 31.870 29.762 0.028 0.000 1.529 712 H HN 0.758 nan 8.280 nan 0.000 0.519 713 A N 4.082 126.736 122.820 -0.278 0.000 2.320 713 A HA 0.588 4.909 4.320 0.000 0.000 0.287 713 A C 0.393 177.705 177.584 -0.454 0.000 1.181 713 A CA 0.018 51.954 52.037 -0.168 0.000 0.831 713 A CB 0.164 19.150 19.000 -0.024 0.000 1.102 713 A HN 0.846 nan 8.150 nan 0.000 0.513 714 A N 3.138 125.882 122.820 -0.127 0.000 2.387 714 A HA 0.344 4.664 4.320 0.000 0.000 0.251 714 A C 0.439 178.075 177.584 0.087 0.000 1.113 714 A CA -0.430 51.625 52.037 0.030 0.000 0.794 714 A CB -0.196 18.879 19.000 0.124 0.000 1.069 714 A HN 0.846 nan 8.150 nan 0.000 0.506 715 N N 0.436 119.243 118.700 0.178 0.000 2.434 715 N HA 0.322 5.063 4.740 0.000 0.000 0.268 715 N C 0.981 176.717 175.510 0.377 0.000 1.256 715 N CA 1.529 54.735 53.050 0.260 0.000 0.914 715 N CB 0.247 38.903 38.487 0.283 0.000 1.088 715 N HN 1.300 nan 8.380 nan 0.000 0.478 716 G N 0.666 109.630 108.800 0.274 0.000 2.198 716 G HA2 -0.183 3.777 3.960 0.000 0.000 0.260 716 G HA3 -0.183 3.777 3.960 0.000 0.000 0.260 716 G C 0.528 175.528 174.900 0.166 0.000 1.025 716 G CA 0.397 45.603 45.100 0.177 0.000 0.769 716 G HN 0.872 nan 8.290 nan 0.000 0.507 717 G N -1.737 107.138 108.800 0.125 0.000 3.107 717 G HA2 1.078 5.038 3.960 0.000 0.000 0.232 717 G HA3 1.078 5.038 3.960 0.000 0.000 0.232 717 G C 0.305 175.222 174.900 0.029 0.000 1.339 717 G CA 0.127 45.281 45.100 0.090 0.000 1.033 717 G HN 1.668 nan 8.290 nan 0.000 0.567 718 G N -2.260 106.552 108.800 0.019 0.000 2.325 718 G HA2 0.626 4.586 3.960 0.000 0.000 0.295 718 G HA3 0.626 4.586 3.960 0.000 0.000 0.295 718 G C -1.795 173.113 174.900 0.013 0.000 1.274 718 G CA 0.082 45.133 45.100 -0.080 0.000 0.857 718 G HN 1.655 nan 8.290 nan 0.000 0.499 719 Y N -2.558 117.748 120.300 0.011 0.000 2.656 719 Y HA 0.888 5.438 4.550 0.000 0.000 0.334 719 Y C -0.369 175.497 175.900 -0.058 0.000 1.179 719 Y CA -1.407 56.695 58.100 0.003 0.000 1.050 719 Y CB 1.188 39.670 38.460 0.037 0.000 1.308 719 Y HN 1.588 nan 8.280 nan 0.000 0.456 720 A N 2.156 125.035 122.820 0.099 0.000 2.414 720 A HA 0.902 5.223 4.320 0.000 0.000 0.306 720 A C -1.609 175.971 177.584 -0.008 0.000 1.054 720 A CA -0.898 50.995 52.037 -0.240 0.000 0.724 720 A CB 1.134 19.440 19.000 -1.158 0.000 1.267 720 A HN 0.754 nan 8.150 nan 0.000 0.418 721 I N 1.625 122.269 120.570 0.124 0.000 2.534 721 I HA 0.377 4.547 4.170 0.000 0.000 0.288 721 I C 0.084 176.475 176.117 0.457 0.000 1.077 721 I CA -0.596 60.882 61.300 0.298 0.000 1.051 721 I CB 2.485 40.647 38.000 0.270 0.000 1.234 721 I HN 0.661 nan 8.210 nan 0.000 0.425 722 S N 6.540 122.531 115.700 0.485 0.000 2.489 722 S HA 0.781 5.251 4.470 0.000 0.000 0.291 722 S C -0.579 174.033 174.600 0.019 0.000 1.151 722 S CA -0.619 57.700 58.200 0.198 0.000 1.082 722 S CB 1.442 64.859 63.200 0.361 0.000 1.019 722 S HN 0.527 nan 8.310 nan 0.000 0.492 723 I N 2.404 122.890 120.570 -0.141 0.000 2.563 723 I HA 0.325 4.495 4.170 0.000 0.000 0.276 723 I C -0.538 175.630 176.117 0.086 0.000 1.074 723 I CA -0.466 60.813 61.300 -0.034 0.000 1.124 723 I CB 1.201 39.145 38.000 -0.094 0.000 1.225 723 I HN 0.532 nan 8.210 nan 0.000 0.482 724 K N 4.979 125.464 120.400 0.142 0.000 2.235 724 K HA 0.326 4.646 4.320 0.000 0.000 0.266 724 K C -0.127 176.608 176.600 0.225 0.000 0.980 724 K CA -0.691 55.705 56.287 0.181 0.000 0.849 724 K CB 2.264 34.822 32.500 0.097 0.000 1.098 724 K HN 0.473 nan 8.250 nan 0.000 0.445 725 E N 3.223 123.540 120.200 0.195 0.000 2.415 725 E HA -0.002 4.348 4.350 0.000 0.000 0.263 725 E C -0.077 176.440 176.600 -0.139 0.000 0.995 725 E CA -0.321 55.969 56.400 -0.182 0.000 0.915 725 E CB 0.712 30.310 29.700 -0.170 0.000 0.951 725 E HN 0.211 nan 8.360 nan 0.000 0.449 726 V N 0.000 119.790 119.914 -0.206 0.000 2.409 726 V HA 0.000 4.120 4.120 0.000 0.000 0.244 726 V CA 0.000 62.233 62.300 -0.111 0.000 1.235 726 V CB 0.000 31.757 31.823 -0.111 0.000 1.184 726 V HN 0.000 nan 8.190 nan 0.000 0.556