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 2jkp_1_A DATA FIRST_RESID 22 DATA SEQUENCE QQKLTSPDNN LVMTFQVDSK GAPTYELTYK NKVVIKPSTL GLELKKEXXX DATA SEQUENCE XXXXXXXXXX XXXXXDSKTN 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 0.000 176.028 176.000 0.047 0.000 1.003 22 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 22 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 23 Q N 2.364 122.218 119.800 0.089 0.000 2.245 23 Q HA 0.526 4.866 4.340 0.000 0.000 0.256 23 Q C -1.078 174.950 176.000 0.046 0.000 0.942 23 Q CA -0.485 55.372 55.803 0.090 0.000 0.896 23 Q CB 2.300 31.132 28.738 0.156 0.000 1.272 23 Q HN 0.342 nan 8.270 nan 0.000 0.442 24 K N 1.610 122.022 120.400 0.021 0.000 2.345 24 K HA 0.545 4.865 4.320 0.000 0.000 0.255 24 K C -1.604 174.994 176.600 -0.003 0.000 0.934 24 K CA -0.587 55.704 56.287 0.006 0.000 0.801 24 K CB 1.166 33.673 32.500 0.011 0.000 1.137 24 K HN 0.407 nan 8.250 nan 0.000 0.424 25 L N 2.399 123.615 121.223 -0.012 0.000 2.386 25 L HA 0.653 4.993 4.340 0.000 0.000 0.271 25 L C -1.256 175.625 176.870 0.018 0.000 0.993 25 L CA 0.150 54.989 54.840 -0.002 0.000 0.819 25 L CB 2.325 44.371 42.059 -0.021 0.000 1.294 25 L HN 0.687 nan 8.230 nan 0.000 0.414 26 T N 1.863 116.431 114.554 0.023 0.000 2.893 26 T HA 0.563 4.913 4.350 0.000 0.000 0.291 26 T C -0.377 174.338 174.700 0.024 0.000 1.028 26 T CA -0.507 61.610 62.100 0.028 0.000 0.995 26 T CB 1.518 70.397 68.868 0.018 0.000 1.051 26 T HN 0.766 nan 8.240 nan 0.000 0.470 27 S N 2.163 117.884 115.700 0.035 0.000 2.593 27 S HA 0.218 4.688 4.470 0.000 0.000 0.269 27 S C -1.818 172.766 174.600 -0.025 0.000 1.334 27 S CA -0.991 57.217 58.200 0.014 0.000 1.015 27 S CB 0.319 63.555 63.200 0.060 0.000 0.912 27 S HN 0.358 nan 8.310 nan 0.000 0.541 28 P HA -0.157 nan 4.420 nan 0.000 0.216 28 P C 0.738 178.023 177.300 -0.023 0.000 1.154 28 P CA 1.703 64.738 63.100 -0.108 0.000 0.865 28 P CB -0.202 31.281 31.700 -0.362 0.000 0.789 29 D N -2.216 118.179 120.400 -0.008 0.000 2.325 29 D HA -0.007 4.633 4.640 0.000 0.000 0.225 29 D C 0.110 176.417 176.300 0.012 0.000 1.096 29 D CA -0.314 53.697 54.000 0.019 0.000 0.844 29 D CB -1.544 39.278 40.800 0.037 0.000 0.925 29 D HN 0.119 nan 8.370 nan 0.000 0.513 30 N N -0.590 118.114 118.700 0.008 0.000 2.900 30 N HA -0.217 4.523 4.740 0.000 0.000 0.240 30 N C 0.431 175.937 175.510 -0.007 0.000 0.953 30 N CA 0.960 54.012 53.050 0.003 0.000 0.950 30 N CB -1.167 37.319 38.487 -0.001 0.000 1.102 30 N HN 0.176 nan 8.380 nan 0.000 0.593 31 N N -0.177 118.518 118.700 -0.008 0.000 2.422 31 N HA 0.107 4.848 4.740 0.000 0.000 0.181 31 N C -0.534 174.958 175.510 -0.029 0.000 1.080 31 N CA 0.739 53.748 53.050 -0.069 0.000 0.893 31 N CB 0.325 38.732 38.487 -0.133 0.000 0.973 31 N HN 0.213 nan 8.380 nan 0.000 0.456 32 L N 0.474 121.734 121.223 0.062 0.000 2.362 32 L HA 0.447 4.787 4.340 0.000 0.000 0.275 32 L C -0.526 176.398 176.870 0.089 0.000 0.998 32 L CA -0.650 54.264 54.840 0.124 0.000 0.820 32 L CB 2.429 44.610 42.059 0.204 0.000 1.270 32 L HN -0.329 nan 8.230 nan 0.000 0.415 33 V N 3.780 123.747 119.914 0.088 0.000 2.540 33 V HA 0.587 4.707 4.120 0.000 0.000 0.302 33 V C -0.300 175.840 176.094 0.076 0.000 1.035 33 V CA -0.539 61.799 62.300 0.064 0.000 0.873 33 V CB 1.924 33.770 31.823 0.038 0.000 0.992 33 V HN 0.692 nan 8.190 nan 0.000 0.428 34 M N 3.943 123.577 119.600 0.056 0.000 2.181 34 M HA 0.526 5.007 4.480 0.000 0.000 0.323 34 M C -0.742 175.555 176.300 -0.005 0.000 1.004 34 M CA 0.050 55.378 55.300 0.047 0.000 0.941 34 M CB 1.517 34.132 32.600 0.026 0.000 1.579 34 M HN 0.714 nan 8.290 nan 0.000 0.427 35 T N 5.910 120.469 114.554 0.009 0.000 2.779 35 T HA 0.560 4.910 4.350 0.000 0.000 0.280 35 T C -1.198 173.516 174.700 0.023 0.000 0.987 35 T CA -0.226 61.875 62.100 0.002 0.000 0.966 35 T CB 0.779 69.643 68.868 -0.008 0.000 0.933 35 T HN 0.507 nan 8.240 nan 0.000 0.442 36 F N 4.442 124.306 119.950 -0.143 0.000 2.520 36 F HA 0.628 5.155 4.527 0.000 0.000 0.322 36 F C -0.550 175.214 175.800 -0.059 0.000 1.103 36 F CA -0.598 57.320 58.000 -0.136 0.000 0.926 36 F CB 1.328 40.167 39.000 -0.268 0.000 1.154 36 F HN 0.512 nan 8.300 nan 0.000 0.453 37 Q N 4.261 123.431 119.800 -1.051 0.000 2.575 37 Q HA 0.517 4.857 4.340 0.000 0.000 0.290 37 Q C -2.220 173.283 176.000 -0.830 0.000 0.963 37 Q CA -1.025 54.342 55.803 -0.726 0.000 0.783 37 Q CB 2.091 30.651 28.738 -0.298 0.000 1.467 37 Q HN 0.463 nan 8.270 nan 0.000 0.402 38 V N 2.536 122.215 119.914 -0.393 0.000 2.481 38 V HA 0.203 4.324 4.120 0.000 0.000 0.286 38 V C 0.016 176.047 176.094 -0.105 0.000 1.042 38 V CA -0.147 62.042 62.300 -0.184 0.000 0.928 38 V CB 1.324 33.147 31.823 0.000 0.000 0.986 38 V HN 0.926 nan 8.190 nan 0.000 0.462 39 D N 3.080 123.444 120.400 -0.060 0.000 2.440 39 D HA 0.083 4.724 4.640 0.000 0.000 0.269 39 D C 1.423 177.721 176.300 -0.003 0.000 1.249 39 D CA 0.175 54.154 54.000 -0.035 0.000 1.055 39 D CB 0.452 41.236 40.800 -0.027 0.000 1.104 39 D HN 0.451 nan 8.370 nan 0.000 0.561 40 S N -1.204 114.495 115.700 -0.002 0.000 2.474 40 S HA -0.139 4.331 4.470 0.000 0.000 0.235 40 S C 1.176 175.785 174.600 0.015 0.000 0.997 40 S CA 0.553 58.756 58.200 0.005 0.000 0.949 40 S CB -0.486 62.714 63.200 0.001 0.000 0.766 40 S HN 0.506 nan 8.310 nan 0.000 0.517 41 K N 0.598 121.013 120.400 0.024 0.000 2.404 41 K HA 0.283 4.603 4.320 0.000 0.000 0.194 41 K C 1.183 177.813 176.600 0.049 0.000 1.023 41 K CA 0.360 56.668 56.287 0.035 0.000 1.094 41 K CB -0.049 32.478 32.500 0.046 0.000 0.841 41 K HN 0.522 nan 8.250 nan 0.000 0.523 42 G N 1.519 110.357 108.800 0.063 0.000 2.136 42 G HA2 -0.300 3.660 3.960 0.000 0.000 0.242 42 G HA3 -0.300 3.660 3.960 0.000 0.000 0.242 42 G C 0.115 175.145 174.900 0.216 0.000 0.989 42 G CA 0.114 45.280 45.100 0.110 0.000 0.682 42 G HN 0.439 nan 8.290 nan 0.000 0.522 43 A N 0.741 123.665 122.820 0.174 0.000 2.354 43 A HA 0.707 5.028 4.320 0.000 0.000 0.281 43 A C -1.734 175.928 177.584 0.131 0.000 1.174 43 A CA -1.203 50.966 52.037 0.219 0.000 0.828 43 A CB 0.569 19.668 19.000 0.165 0.000 1.099 43 A HN 0.148 nan 8.150 nan 0.000 0.516 44 P HA 0.254 nan 4.420 nan 0.000 0.271 44 P C -0.069 177.249 177.300 0.030 0.000 1.220 44 P CA 0.343 63.482 63.100 0.066 0.000 0.768 44 P CB 0.959 32.784 31.700 0.208 0.000 0.848 45 T N 1.247 115.686 114.554 -0.192 0.000 2.909 45 T HA 0.749 5.099 4.350 0.000 0.000 0.299 45 T C -1.198 173.495 174.700 -0.011 0.000 1.073 45 T CA -0.768 61.303 62.100 -0.048 0.000 0.999 45 T CB 1.132 69.940 68.868 -0.099 0.000 1.098 45 T HN 0.446 nan 8.240 nan 0.000 0.477 46 Y N 0.200 120.466 120.300 -0.057 0.000 2.638 46 Y HA 0.866 5.416 4.550 0.000 0.000 0.339 46 Y C -0.844 175.049 175.900 -0.012 0.000 1.084 46 Y CA -1.140 56.949 58.100 -0.018 0.000 1.068 46 Y CB 1.706 40.200 38.460 0.057 0.000 1.294 46 Y HN 1.052 nan 8.280 nan 0.000 0.480 47 E N 1.835 121.922 120.200 -0.188 0.000 2.423 47 E HA 0.610 4.960 4.350 0.000 0.000 0.280 47 E C -2.514 174.082 176.600 -0.007 0.000 1.030 47 E CA -1.170 55.091 56.400 -0.232 0.000 0.812 47 E CB 2.751 32.369 29.700 -0.137 0.000 1.313 47 E HN 0.779 nan 8.360 nan 0.000 0.456 48 L N 1.208 122.453 121.223 0.037 0.000 2.464 48 L HA 0.576 4.916 4.340 0.000 0.000 0.266 48 L C -1.242 175.704 176.870 0.127 0.000 0.965 48 L CA 0.116 55.038 54.840 0.138 0.000 0.833 48 L CB 2.319 44.523 42.059 0.242 0.000 1.296 48 L HN 0.865 nan 8.230 nan 0.000 0.405 49 T N 1.222 115.854 114.554 0.130 0.000 2.908 49 T HA 0.625 4.975 4.350 0.000 0.000 0.290 49 T C -1.233 173.585 174.700 0.196 0.000 1.034 49 T CA -0.546 61.636 62.100 0.136 0.000 1.010 49 T CB 1.535 70.451 68.868 0.080 0.000 1.068 49 T HN 0.545 nan 8.240 nan 0.000 0.481 50 Y N 1.746 122.084 120.300 0.062 0.000 2.329 50 Y HA 0.421 4.971 4.550 0.000 0.000 0.328 50 Y C 0.234 176.162 175.900 0.047 0.000 0.992 50 Y CA -0.980 57.156 58.100 0.061 0.000 1.151 50 Y CB 1.079 39.579 38.460 0.067 0.000 1.150 50 Y HN 0.963 nan 8.280 nan 0.000 0.450 51 K N 5.300 125.432 120.400 -0.446 0.000 3.156 51 K HA -0.367 3.953 4.320 0.000 0.000 0.266 51 K C -0.020 176.504 176.600 -0.127 0.000 0.966 51 K CA 1.346 57.425 56.287 -0.347 0.000 0.719 51 K CB -1.443 30.746 32.500 -0.518 0.000 1.333 51 K HN 1.060 nan 8.250 nan 0.000 0.468 52 N N -1.296 117.370 118.700 -0.056 0.000 2.778 52 N HA -0.216 4.524 4.740 0.000 0.000 0.249 52 N C -0.945 174.581 175.510 0.026 0.000 1.069 52 N CA 1.772 54.818 53.050 -0.007 0.000 0.831 52 N CB -0.428 38.050 38.487 -0.014 0.000 1.142 52 N HN 0.485 nan 8.380 nan 0.000 0.573 53 K N 0.585 121.021 120.400 0.060 0.000 2.182 53 K HA 0.516 4.837 4.320 0.000 0.000 0.262 53 K C -0.204 176.466 176.600 0.117 0.000 0.957 53 K CA -0.810 55.533 56.287 0.094 0.000 0.842 53 K CB 2.265 34.841 32.500 0.127 0.000 1.099 53 K HN -0.162 nan 8.250 nan 0.000 0.438 54 V N 3.625 123.595 119.914 0.094 0.000 2.529 54 V HA -0.062 4.058 4.120 0.000 0.000 0.292 54 V C 1.054 177.225 176.094 0.128 0.000 1.028 54 V CA 0.239 62.596 62.300 0.094 0.000 1.074 54 V CB 0.954 32.817 31.823 0.066 0.000 0.958 54 V HN 0.681 nan 8.190 nan 0.000 0.481 55 V N 5.281 125.281 119.914 0.142 0.000 2.690 55 V HA 0.229 4.349 4.120 0.000 0.000 0.240 55 V C 0.473 176.674 176.094 0.179 0.000 1.078 55 V CA 0.645 63.042 62.300 0.162 0.000 1.102 55 V CB 0.347 32.271 31.823 0.167 0.000 0.800 55 V HN 0.615 nan 8.190 nan 0.000 0.479 56 I N 2.476 123.132 120.570 0.142 0.000 2.382 56 I HA 0.330 4.501 4.170 0.000 0.000 0.286 56 I C 0.156 176.263 176.117 -0.017 0.000 1.002 56 I CA -0.670 60.685 61.300 0.090 0.000 1.135 56 I CB 1.303 39.340 38.000 0.061 0.000 1.288 56 I HN 0.402 nan 8.210 nan 0.000 0.448 57 K N 7.021 127.415 120.400 -0.010 0.000 2.132 57 K HA 0.464 4.784 4.320 0.000 0.000 0.240 57 K C -2.615 173.907 176.600 -0.130 0.000 1.036 57 K CA -1.385 54.873 56.287 -0.047 0.000 0.888 57 K CB -0.204 32.284 32.500 -0.019 0.000 1.071 57 K HN 0.155 nan 8.250 nan 0.000 0.502 58 P HA 0.011 nan 4.420 nan 0.000 0.262 58 P C -1.261 175.948 177.300 -0.151 0.000 1.199 58 P CA 0.357 63.366 63.100 -0.152 0.000 0.763 58 P CB 0.766 32.410 31.700 -0.094 0.000 0.790 59 S N 1.216 116.776 115.700 -0.232 0.000 2.547 59 S HA 0.533 5.003 4.470 0.000 0.000 0.281 59 S C -0.162 174.459 174.600 0.036 0.000 1.118 59 S CA -0.654 57.471 58.200 -0.124 0.000 0.947 59 S CB 1.318 64.388 63.200 -0.217 0.000 1.053 59 S HN 0.480 nan 8.310 nan 0.000 0.482 60 T N 0.901 115.509 114.554 0.090 0.000 2.874 60 T HA 0.808 5.158 4.350 0.000 0.000 0.281 60 T C -0.351 174.468 174.700 0.199 0.000 0.994 60 T CA -0.681 61.505 62.100 0.143 0.000 1.015 60 T CB 0.175 69.112 68.868 0.115 0.000 1.028 60 T HN 0.424 nan 8.240 nan 0.000 0.523 61 L N 0.117 121.471 121.223 0.218 0.000 2.409 61 L HA 0.834 5.174 4.340 0.000 0.000 0.262 61 L C 0.398 177.488 176.870 0.365 0.000 0.992 61 L CA -0.794 54.211 54.840 0.275 0.000 0.817 61 L CB 2.304 44.417 42.059 0.090 0.000 1.350 61 L HN 1.234 nan 8.230 nan 0.000 0.411 62 G N 1.204 110.260 108.800 0.426 0.000 2.352 62 G HA2 0.460 4.420 3.960 0.000 0.000 0.302 62 G HA3 0.460 4.420 3.960 0.000 0.000 0.302 62 G C -2.273 172.734 174.900 0.179 0.000 1.370 62 G CA -0.804 44.486 45.100 0.317 0.000 0.918 62 G HN 0.347 nan 8.290 nan 0.000 0.610 63 L N -0.448 120.894 121.223 0.198 0.000 2.359 63 L HA 0.802 5.142 4.340 0.000 0.000 0.256 63 L C -0.126 176.936 176.870 0.319 0.000 1.026 63 L CA -0.826 54.115 54.840 0.168 0.000 0.828 63 L CB 2.379 44.441 42.059 0.006 0.000 1.406 63 L HN 0.754 nan 8.230 nan 0.000 0.413 64 E N 1.079 121.440 120.200 0.268 0.000 2.187 64 E HA 0.640 4.990 4.350 0.000 0.000 0.268 64 E C -1.625 175.024 176.600 0.082 0.000 0.896 64 E CA -0.549 56.000 56.400 0.248 0.000 0.766 64 E CB 1.369 31.256 29.700 0.312 0.000 1.142 64 E HN 0.452 nan 8.360 nan 0.000 0.408 65 L N 3.070 124.315 121.223 0.036 0.000 2.352 65 L HA 0.470 4.810 4.340 0.000 0.000 0.269 65 L C 0.319 177.181 176.870 -0.013 0.000 1.034 65 L CA -0.963 53.876 54.840 -0.001 0.000 0.806 65 L CB 1.280 43.317 42.059 -0.037 0.000 1.244 65 L HN 0.440 nan 8.230 nan 0.000 0.447 66 K N 1.339 121.716 120.400 -0.039 0.000 2.270 66 K HA 0.077 4.398 4.320 0.000 0.000 0.276 66 K C -0.207 176.372 176.600 -0.035 0.000 1.023 66 K CA -0.411 55.846 56.287 -0.050 0.000 0.955 66 K CB 1.196 33.638 32.500 -0.096 0.000 0.975 66 K HN 0.301 nan 8.250 nan 0.000 0.471 67 K N 3.001 123.386 120.400 -0.026 0.000 2.436 67 K HA 0.008 4.328 4.320 0.000 0.000 0.275 67 K C -0.436 176.152 176.600 -0.020 0.000 0.999 67 K CA 0.320 56.594 56.287 -0.021 0.000 0.980 67 K CB 0.579 33.069 32.500 -0.016 0.000 0.919 67 K HN 0.789 nan 8.250 nan 0.000 0.484 88 S N 0.721 116.378 115.700 -0.072 0.000 2.447 88 S HA -0.090 4.380 4.470 0.000 0.000 0.233 88 S C 1.427 175.938 174.600 -0.147 0.000 1.006 88 S CA 0.944 59.076 58.200 -0.113 0.000 0.957 88 S CB -0.196 62.933 63.200 -0.118 0.000 0.773 88 S HN 0.182 nan 8.310 nan 0.000 0.507 89 K N 1.137 121.468 120.400 -0.116 0.000 2.362 89 K HA -0.047 4.273 4.320 0.000 0.000 0.200 89 K C 2.234 178.758 176.600 -0.126 0.000 1.046 89 K CA 1.451 57.661 56.287 -0.127 0.000 0.952 89 K CB -0.584 31.861 32.500 -0.092 0.000 0.753 89 K HN 0.793 nan 8.250 nan 0.000 0.466 90 T N -0.673 113.825 114.554 -0.093 0.000 3.035 90 T HA -0.095 4.255 4.350 0.000 0.000 0.268 90 T C 0.904 175.559 174.700 -0.076 0.000 1.109 90 T CA 0.303 62.368 62.100 -0.057 0.000 1.119 90 T CB -0.217 68.648 68.868 -0.005 0.000 0.900 90 T HN -0.023 nan 8.240 nan 0.000 0.503 91 N N 1.216 119.789 118.700 -0.211 0.000 2.406 91 N HA 0.174 4.914 4.740 0.000 0.000 0.251 91 N C -0.708 174.515 175.510 -0.478 0.000 1.069 91 N CA -0.682 52.051 53.050 -0.527 0.000 0.947 91 N CB 0.956 39.013 38.487 -0.716 0.000 1.111 91 N HN 0.234 nan 8.380 nan 0.000 0.497 92 L N 5.526 126.581 121.223 -0.281 0.000 3.193 92 L HA 0.306 4.646 4.340 0.000 0.000 0.305 92 L C -0.690 176.352 176.870 0.285 0.000 1.299 92 L CA -0.270 54.554 54.840 -0.025 0.000 0.904 92 L CB -0.274 41.826 42.059 0.068 0.000 1.331 92 L HN 0.612 nan 8.230 nan 0.000 0.588 93 Y N -3.190 117.250 120.300 0.233 0.000 2.441 93 Y HA 0.586 5.136 4.550 0.000 0.000 0.266 93 Y C 0.112 176.197 175.900 0.307 0.000 1.093 93 Y CA -0.577 57.706 58.100 0.306 0.000 1.246 93 Y CB 0.002 38.551 38.460 0.148 0.000 1.262 93 Y HN 0.222 nan 8.280 nan 0.000 0.518 94 D N -1.564 118.859 120.400 0.038 0.000 2.812 94 D HA 0.449 5.090 4.640 0.000 0.000 0.318 94 D C 0.971 177.088 176.300 -0.304 0.000 1.234 94 D CA -0.632 53.422 54.000 0.091 0.000 0.989 94 D CB 0.715 41.646 40.800 0.219 0.000 1.442 94 D HN 0.480 nan 8.370 nan 0.000 0.537 95 G N -1.273 107.441 108.800 -0.144 0.000 2.179 95 G HA2 -0.205 3.755 3.960 0.000 0.000 0.257 95 G HA3 -0.205 3.755 3.960 0.000 0.000 0.257 95 G C -0.403 174.313 174.900 -0.306 0.000 1.010 95 G CA 0.394 45.357 45.100 -0.228 0.000 0.736 95 G HN 0.318 nan 8.290 nan 0.000 0.513 96 F N 0.760 120.694 119.950 -0.027 0.000 2.378 96 F HA 0.623 5.150 4.527 0.000 0.000 0.325 96 F C 0.842 176.667 175.800 0.042 0.000 1.097 96 F CA -0.243 57.757 58.000 -0.001 0.000 1.079 96 F CB 1.107 40.139 39.000 0.053 0.000 1.240 96 F HN 0.391 nan 8.300 nan 0.000 0.519 97 E N -0.557 119.829 120.200 0.310 0.000 2.340 97 E HA 0.566 4.916 4.350 0.000 0.000 0.273 97 E C -1.877 174.870 176.600 0.246 0.000 0.891 97 E CA -1.079 55.460 56.400 0.233 0.000 0.757 97 E CB 1.983 31.792 29.700 0.182 0.000 1.231 97 E HN 0.251 nan 8.360 nan 0.000 0.439 98 V N 3.253 123.286 119.914 0.199 0.000 2.470 98 V HA 0.037 4.157 4.120 0.000 0.000 0.276 98 V C 1.151 177.328 176.094 0.138 0.000 1.040 98 V CA 0.165 62.574 62.300 0.181 0.000 1.008 98 V CB 0.763 32.697 31.823 0.184 0.000 0.990 98 V HN 0.792 nan 8.190 nan 0.000 0.477 99 K N 2.310 122.786 120.400 0.126 0.000 2.335 99 K HA 0.146 4.467 4.320 0.000 0.000 0.195 99 K C 0.073 176.700 176.600 0.045 0.000 1.058 99 K CA 0.429 56.764 56.287 0.080 0.000 0.988 99 K CB 0.505 33.055 32.500 0.082 0.000 0.880 99 K HN 0.835 nan 8.250 nan 0.000 0.513 100 D N -0.646 119.783 120.400 0.047 0.000 2.728 100 D HA 0.115 4.755 4.640 0.000 0.000 0.249 100 D C -1.773 174.540 176.300 0.021 0.000 1.225 100 D CA -0.240 53.777 54.000 0.027 0.000 0.748 100 D CB 1.791 42.599 40.800 0.013 0.000 1.326 100 D HN 0.092 nan 8.370 nan 0.000 0.426 101 T N -0.790 113.774 114.554 0.016 0.000 2.916 101 T HA 0.805 5.155 4.350 0.000 0.000 0.305 101 T C -1.091 173.614 174.700 0.007 0.000 1.119 101 T CA -0.681 61.422 62.100 0.006 0.000 1.008 101 T CB 1.748 70.626 68.868 0.017 0.000 1.129 101 T HN 0.321 nan 8.240 nan 0.000 0.480 102 Q N 1.025 120.828 119.800 0.005 0.000 2.359 102 Q HA 0.676 5.016 4.340 0.000 0.000 0.274 102 Q C -0.619 175.396 176.000 0.025 0.000 1.074 102 Q CA -1.063 54.748 55.803 0.015 0.000 0.810 102 Q CB 2.720 31.466 28.738 0.013 0.000 1.342 102 Q HN 0.978 nan 8.270 nan 0.000 0.427 103 T N -1.629 112.945 114.554 0.032 0.000 2.927 103 T HA 0.990 5.341 4.350 0.000 0.000 0.286 103 T C -0.612 174.120 174.700 0.054 0.000 1.040 103 T CA -0.637 61.490 62.100 0.044 0.000 1.010 103 T CB 1.949 70.838 68.868 0.035 0.000 1.177 103 T HN 0.858 nan 8.240 nan 0.000 0.546 104 A N 0.284 123.145 122.820 0.067 0.000 2.549 104 A HA 0.613 4.933 4.320 0.000 0.000 0.297 104 A C -0.633 176.996 177.584 0.075 0.000 0.983 104 A CA -0.984 51.097 52.037 0.073 0.000 0.654 104 A CB 0.546 19.603 19.000 0.095 0.000 1.319 104 A HN 1.016 nan 8.150 nan 0.000 0.428 105 T N 0.555 115.134 114.554 0.041 0.000 2.907 105 T HA 0.799 5.149 4.350 0.000 0.000 0.292 105 T C -1.234 173.440 174.700 -0.044 0.000 1.043 105 T CA -0.256 61.835 62.100 -0.015 0.000 1.003 105 T CB 1.338 70.202 68.868 -0.007 0.000 1.084 105 T HN 1.183 nan 8.240 nan 0.000 0.483 106 F N 1.584 121.276 119.950 -0.429 0.000 2.591 106 F HA 0.577 5.104 4.527 0.000 0.000 0.309 106 F C -1.735 173.857 175.800 -0.347 0.000 1.098 106 F CA -0.621 57.099 58.000 -0.467 0.000 0.937 106 F CB 1.907 40.407 39.000 -0.833 0.000 1.250 106 F HN 0.479 nan 8.300 nan 0.000 0.447 107 D N 4.343 124.344 120.400 -0.666 0.000 2.318 107 D HA 0.249 4.889 4.640 0.000 0.000 0.233 107 D C -1.597 174.383 176.300 -0.534 0.000 1.348 107 D CA -0.045 53.689 54.000 -0.443 0.000 0.983 107 D CB 0.826 41.318 40.800 -0.512 0.000 1.416 107 D HN 0.492 nan 8.370 nan 0.000 0.558 108 E N 0.807 120.795 120.200 -0.353 0.000 2.383 108 E HA 0.448 4.798 4.350 0.000 0.000 0.275 108 E C -0.313 176.343 176.600 0.092 0.000 0.918 108 E CA -0.657 55.624 56.400 -0.198 0.000 0.764 108 E CB 1.833 31.378 29.700 -0.258 0.000 1.252 108 E HN 0.432 nan 8.360 nan 0.000 0.449 109 T N -1.373 113.227 114.554 0.077 0.000 2.943 109 T HA 0.791 5.141 4.350 0.000 0.000 0.284 109 T C -0.142 174.695 174.700 0.229 0.000 1.015 109 T CA -0.798 61.366 62.100 0.108 0.000 1.042 109 T CB 1.160 70.028 68.868 0.001 0.000 1.055 109 T HN 0.529 nan 8.240 nan 0.000 0.500 110 W N 0.065 121.370 121.300 0.008 0.000 3.146 110 W HA 0.517 5.178 4.660 0.000 0.000 0.319 110 W C -2.060 174.441 176.519 -0.031 0.000 1.258 110 W CA -1.079 56.262 57.345 -0.006 0.000 1.189 110 W CB 1.051 30.516 29.460 0.008 0.000 1.412 110 W HN 0.697 nan 8.180 nan 0.000 0.567 111 Q N 2.669 122.510 119.800 0.068 0.000 2.325 111 Q HA 0.389 4.729 4.340 0.000 0.000 0.270 111 Q C -2.208 173.767 176.000 -0.041 0.000 1.020 111 Q CA -1.792 53.925 55.803 -0.145 0.000 0.785 111 Q CB 2.896 31.596 28.738 -0.063 0.000 1.259 111 Q HN 0.037 nan 8.270 nan 0.000 0.452 112 P HA 0.047 nan 4.420 nan 0.000 0.274 112 P C 0.482 177.689 177.300 -0.155 0.000 1.237 112 P CA -0.308 62.707 63.100 -0.141 0.000 0.793 112 P CB 1.109 32.614 31.700 -0.326 0.000 0.977 113 V N -0.613 119.155 119.914 -0.244 0.000 2.548 113 V HA -0.028 4.092 4.120 0.000 0.000 0.249 113 V C 0.751 176.820 176.094 -0.041 0.000 1.055 113 V CA 1.344 63.546 62.300 -0.164 0.000 1.065 113 V CB -0.772 30.947 31.823 -0.172 0.000 0.681 113 V HN 0.634 nan 8.190 nan 0.000 0.462 114 W N -1.800 119.502 121.300 0.004 0.000 3.118 114 W HA 0.702 5.362 4.660 0.000 0.000 0.328 114 W C -0.125 176.440 176.519 0.076 0.000 1.239 114 W CA -0.278 57.080 57.345 0.022 0.000 1.176 114 W CB 1.041 30.518 29.460 0.028 0.000 1.433 114 W HN 0.085 nan 8.180 nan 0.000 0.562 115 G N 0.252 109.296 108.800 0.405 0.000 2.323 115 G HA2 0.108 4.068 3.960 0.000 0.000 0.291 115 G HA3 0.108 4.068 3.960 0.000 0.000 0.291 115 G C -0.488 174.424 174.900 0.019 0.000 1.278 115 G CA -0.593 44.627 45.100 0.200 0.000 0.860 115 G HN 0.458 nan 8.290 nan 0.000 0.504 116 E N 0.177 120.181 120.200 -0.326 0.000 2.442 116 E HA 0.129 4.479 4.350 0.000 0.000 0.195 116 E C 0.525 177.051 176.600 -0.123 0.000 1.030 116 E CA 0.907 57.125 56.400 -0.304 0.000 0.869 116 E CB 0.307 29.724 29.700 -0.472 0.000 0.857 116 E HN 0.509 nan 8.360 nan 0.000 0.505 117 E N -0.105 120.024 120.200 -0.118 0.000 2.445 117 E HA 0.167 4.517 4.350 0.000 0.000 0.279 117 E C -0.053 176.475 176.600 -0.121 0.000 1.018 117 E CA -0.686 55.655 56.400 -0.097 0.000 0.816 117 E CB 0.994 30.619 29.700 -0.126 0.000 1.356 117 E HN -0.186 nan 8.360 nan 0.000 0.462 118 K N -0.212 120.124 120.400 -0.108 0.000 2.148 118 K HA -0.061 4.259 4.320 0.000 0.000 0.204 118 K C -0.004 176.483 176.600 -0.187 0.000 1.050 118 K CA 1.369 57.584 56.287 -0.119 0.000 0.942 118 K CB 0.306 32.755 32.500 -0.086 0.000 0.724 118 K HN 0.529 nan 8.250 nan 0.000 0.446 119 E N -0.043 120.025 120.200 -0.219 0.000 2.331 119 E HA 0.365 4.715 4.350 0.000 0.000 0.275 119 E C -1.562 174.825 176.600 -0.355 0.000 0.895 119 E CA -0.571 55.661 56.400 -0.281 0.000 0.753 119 E CB 1.644 31.244 29.700 -0.167 0.000 1.216 119 E HN 0.045 nan 8.360 nan 0.000 0.434 120 I N 2.833 123.066 120.570 -0.562 0.000 2.545 120 I HA 0.436 4.606 4.170 0.000 0.000 0.292 120 I C -0.361 175.570 176.117 -0.309 0.000 1.040 120 I CA -0.886 60.099 61.300 -0.524 0.000 1.068 120 I CB 2.047 39.496 38.000 -0.919 0.000 1.251 120 I HN 0.352 nan 8.210 nan 0.000 0.424 121 R N 4.070 124.529 120.500 -0.069 0.000 2.294 121 R HA 0.325 4.665 4.340 0.000 0.000 0.319 121 R C -0.787 175.675 176.300 0.272 0.000 0.984 121 R CA -0.528 55.625 56.100 0.089 0.000 0.861 121 R CB 0.951 31.292 30.300 0.069 0.000 1.104 121 R HN 0.542 nan 8.270 nan 0.000 0.451 122 N N 3.019 121.969 118.700 0.416 0.000 2.589 122 N HA 0.076 4.816 4.740 0.000 0.000 0.232 122 N C -1.736 174.121 175.510 0.577 0.000 1.015 122 N CA -0.185 53.223 53.050 0.596 0.000 0.931 122 N CB 0.425 39.325 38.487 0.688 0.000 1.150 122 N HN 0.672 nan 8.380 nan 0.000 0.512 123 H N 4.029 123.346 119.070 0.411 0.000 2.970 123 H HA 0.285 4.841 4.556 0.000 0.000 0.315 123 H C -1.397 173.926 175.328 -0.007 0.000 0.992 123 H CA -0.751 55.375 56.048 0.131 0.000 1.363 123 H CB 0.530 30.360 29.762 0.114 0.000 1.532 123 H HN 0.557 nan 8.280 nan 0.000 0.514 124 Y N 1.932 122.143 120.300 -0.147 0.000 2.597 124 Y HA 0.416 4.966 4.550 0.000 0.000 0.340 124 Y C -1.548 174.204 175.900 -0.247 0.000 1.097 124 Y CA -1.463 56.308 58.100 -0.547 0.000 1.037 124 Y CB 0.761 38.460 38.460 -1.268 0.000 1.305 124 Y HN 0.359 nan 8.280 nan 0.000 0.463 125 N N 1.874 120.564 118.700 -0.017 0.000 2.456 125 N HA 0.274 5.014 4.740 0.000 0.000 0.288 125 N C -1.230 174.378 175.510 0.163 0.000 1.059 125 N CA -0.628 52.459 53.050 0.062 0.000 0.946 125 N CB 1.983 40.478 38.487 0.013 0.000 1.150 125 N HN 0.862 nan 8.380 nan 0.000 0.479 126 E N 1.209 121.521 120.200 0.187 0.000 2.227 126 E HA 0.516 4.866 4.350 0.000 0.000 0.268 126 E C -1.447 175.223 176.600 0.117 0.000 0.907 126 E CA -0.776 55.730 56.400 0.177 0.000 0.786 126 E CB 1.474 31.318 29.700 0.240 0.000 1.191 126 E HN 0.314 nan 8.360 nan 0.000 0.411 127 L N 3.090 124.387 121.223 0.125 0.000 2.406 127 L HA 0.695 5.036 4.340 0.000 0.000 0.272 127 L C -1.640 175.289 176.870 0.097 0.000 0.980 127 L CA -0.299 54.594 54.840 0.087 0.000 0.831 127 L CB 1.676 43.758 42.059 0.039 0.000 1.253 127 L HN 0.561 nan 8.230 nan 0.000 0.406 128 A N 4.808 127.642 122.820 0.024 0.000 2.318 128 A HA 0.805 5.125 4.320 0.000 0.000 0.324 128 A C -1.260 176.280 177.584 -0.074 0.000 1.170 128 A CA -0.533 51.481 52.037 -0.040 0.000 0.810 128 A CB 1.452 20.427 19.000 -0.042 0.000 1.198 128 A HN 0.529 nan 8.150 nan 0.000 0.484 129 V N 2.895 122.720 119.914 -0.148 0.000 2.376 129 V HA 0.327 4.447 4.120 0.000 0.000 0.287 129 V C 0.080 176.097 176.094 -0.128 0.000 1.015 129 V CA -0.370 61.832 62.300 -0.164 0.000 0.834 129 V CB 1.585 33.177 31.823 -0.386 0.000 1.001 129 V HN 0.918 nan 8.190 nan 0.000 0.428 130 T N 7.297 121.822 114.554 -0.048 0.000 2.729 130 T HA 0.537 4.887 4.350 0.000 0.000 0.296 130 T C -0.157 174.575 174.700 0.053 0.000 0.928 130 T CA -0.001 62.093 62.100 -0.011 0.000 1.045 130 T CB 0.117 68.993 68.868 0.014 0.000 0.902 130 T HN 0.341 nan 8.240 nan 0.000 0.500 131 L N 4.098 125.351 121.223 0.051 0.000 2.296 131 L HA 0.518 4.858 4.340 0.000 0.000 0.286 131 L C -0.616 176.467 176.870 0.355 0.000 1.023 131 L CA -1.182 53.754 54.840 0.159 0.000 0.812 131 L CB 0.857 42.855 42.059 -0.101 0.000 1.223 131 L HN 0.586 nan 8.230 nan 0.000 0.421 132 Y N 2.862 123.315 120.300 0.255 0.000 2.360 132 Y HA 0.343 4.893 4.550 0.000 0.000 0.337 132 Y C -0.383 175.619 175.900 0.170 0.000 1.039 132 Y CA -0.549 57.664 58.100 0.188 0.000 1.109 132 Y CB 1.550 40.068 38.460 0.097 0.000 1.201 132 Y HN 0.515 nan 8.280 nan 0.000 0.458 133 Q N 8.293 127.682 119.800 -0.685 0.000 2.425 133 Q HA 0.275 4.616 4.340 0.000 0.000 0.254 133 Q C -2.122 173.307 176.000 -0.952 0.000 1.032 133 Q CA -2.099 53.275 55.803 -0.715 0.000 0.798 133 Q CB 1.655 30.001 28.738 -0.654 0.000 1.210 133 Q HN 0.565 nan 8.270 nan 0.000 0.491 134 P HA -0.224 nan 4.420 nan 0.000 0.217 134 P C 1.272 178.418 177.300 -0.256 0.000 1.150 134 P CA 1.425 64.295 63.100 -0.384 0.000 0.832 134 P CB 0.011 31.686 31.700 -0.042 0.000 0.787 135 M N -2.090 117.358 119.600 -0.255 0.000 2.267 135 M HA -0.148 4.333 4.480 0.000 0.000 0.263 135 M C 0.658 176.843 176.300 -0.191 0.000 1.063 135 M CA 2.170 57.354 55.300 -0.193 0.000 1.090 135 M CB -0.978 31.503 32.600 -0.199 0.000 1.392 135 M HN -0.126 nan 8.290 nan 0.000 0.422 136 N N -0.170 118.375 118.700 -0.258 0.000 2.177 136 N HA 0.059 4.800 4.740 0.000 0.000 0.218 136 N C -0.702 174.710 175.510 -0.163 0.000 1.182 136 N CA -0.034 52.896 53.050 -0.201 0.000 0.882 136 N CB 0.519 38.870 38.487 -0.227 0.000 1.052 136 N HN 0.294 nan 8.380 nan 0.000 0.519 137 D N 2.017 122.301 120.400 -0.194 0.000 2.740 137 D HA -0.221 4.419 4.640 0.000 0.000 0.231 137 D C -0.568 175.746 176.300 0.024 0.000 1.194 137 D CA 1.043 55.023 54.000 -0.033 0.000 0.673 137 D CB -0.517 40.334 40.800 0.085 0.000 0.995 137 D HN 0.554 nan 8.370 nan 0.000 0.411 138 R N -1.445 118.978 120.500 -0.128 0.000 2.710 138 R HA 0.749 5.089 4.340 0.000 0.000 0.270 138 R C -1.370 174.974 176.300 0.073 0.000 1.021 138 R CA -1.106 55.012 56.100 0.030 0.000 0.889 138 R CB 1.190 31.473 30.300 -0.028 0.000 1.243 138 R HN -0.017 nan 8.270 nan 0.000 0.464 139 S N 1.342 117.151 115.700 0.182 0.000 2.513 139 S HA 0.646 5.116 4.470 0.000 0.000 0.299 139 S C -0.145 174.546 174.600 0.153 0.000 1.087 139 S CA -0.862 57.471 58.200 0.222 0.000 1.012 139 S CB 1.190 64.525 63.200 0.226 0.000 1.044 139 S HN 0.551 nan 8.310 nan 0.000 0.485 140 I N -0.684 119.962 120.570 0.127 0.000 3.170 140 I HA 0.876 5.046 4.170 0.000 0.000 0.312 140 I C -1.264 174.788 176.117 -0.108 0.000 1.085 140 I CA -1.124 60.164 61.300 -0.020 0.000 0.999 140 I CB 1.687 39.644 38.000 -0.072 0.000 1.233 140 I HN 0.278 nan 8.210 nan 0.000 0.467 141 V N 3.438 123.222 119.914 -0.218 0.000 2.540 141 V HA 0.477 4.597 4.120 0.000 0.000 0.302 141 V C -0.198 175.677 176.094 -0.366 0.000 1.035 141 V CA -0.385 61.769 62.300 -0.244 0.000 0.873 141 V CB 1.726 33.426 31.823 -0.205 0.000 0.992 141 V HN 0.499 nan 8.190 nan 0.000 0.428 142 I N 4.837 125.160 120.570 -0.412 0.000 2.339 142 I HA 0.533 4.703 4.170 0.000 0.000 0.290 142 I C 0.167 175.916 176.117 -0.612 0.000 0.994 142 I CA -0.398 60.525 61.300 -0.628 0.000 1.191 142 I CB 1.332 38.882 38.000 -0.749 0.000 1.343 142 I HN 0.512 nan 8.210 nan 0.000 0.458 143 R N 6.398 126.513 120.500 -0.641 0.000 2.295 143 R HA 0.554 4.895 4.340 0.000 0.000 0.324 143 R C -1.657 174.409 176.300 -0.391 0.000 0.968 143 R CA -0.448 55.421 56.100 -0.385 0.000 0.837 143 R CB 0.898 31.038 30.300 -0.267 0.000 1.133 143 R HN 0.365 nan 8.270 nan 0.000 0.450 144 F N 3.101 123.033 119.950 -0.030 0.000 2.458 144 F HA 0.511 5.038 4.527 0.000 0.000 0.336 144 F C 0.400 176.236 175.800 0.061 0.000 1.114 144 F CA -0.764 57.274 58.000 0.064 0.000 0.987 144 F CB 1.795 40.787 39.000 -0.014 0.000 1.130 144 F HN 0.248 nan 8.300 nan 0.000 0.458 145 R N 3.118 123.742 120.500 0.208 0.000 2.409 145 R HA 0.528 4.868 4.340 0.000 0.000 0.313 145 R C -1.660 174.639 176.300 -0.003 0.000 0.953 145 R CA -1.026 55.005 56.100 -0.115 0.000 0.849 145 R CB 1.983 31.880 30.300 -0.672 0.000 1.171 145 R HN 0.472 nan 8.270 nan 0.000 0.458 146 L N 4.753 125.964 121.223 -0.019 0.000 2.280 146 L HA 0.504 4.844 4.340 0.000 0.000 0.287 146 L C -1.320 175.533 176.870 -0.028 0.000 1.023 146 L CA -0.129 54.769 54.840 0.097 0.000 0.819 146 L CB 0.489 42.620 42.059 0.120 0.000 1.212 146 L HN 0.427 nan 8.230 nan 0.000 0.420 147 F N 2.670 122.674 119.950 0.090 0.000 2.461 147 F HA 0.432 4.960 4.527 0.000 0.000 0.337 147 F C 1.488 177.322 175.800 0.057 0.000 1.079 147 F CA -0.725 57.317 58.000 0.069 0.000 1.032 147 F CB 0.559 39.599 39.000 0.067 0.000 1.327 147 F HN 0.412 nan 8.300 nan 0.000 0.491 148 N N 0.468 119.318 118.700 0.250 0.000 2.396 148 N HA -0.100 4.640 4.740 0.000 0.000 0.180 148 N C 0.577 176.211 175.510 0.206 0.000 1.028 148 N CA 1.007 54.164 53.050 0.179 0.000 0.893 148 N CB -0.379 38.186 38.487 0.131 0.000 0.967 148 N HN 0.551 nan 8.380 nan 0.000 0.440 149 D N -1.527 118.985 120.400 0.187 0.000 2.440 149 D HA 0.323 4.963 4.640 0.000 0.000 0.216 149 D C 0.814 177.156 176.300 0.071 0.000 1.150 149 D CA -0.337 53.724 54.000 0.100 0.000 0.832 149 D CB 0.328 41.143 40.800 0.026 0.000 0.992 149 D HN 0.125 nan 8.370 nan 0.000 0.502 150 G N -0.370 108.529 108.800 0.164 0.000 2.356 150 G HA2 0.323 4.283 3.960 0.000 0.000 0.288 150 G HA3 0.323 4.283 3.960 0.000 0.000 0.288 150 G C -2.378 172.687 174.900 0.274 0.000 1.302 150 G CA -0.731 44.468 45.100 0.164 0.000 0.887 150 G HN 0.251 nan 8.290 nan 0.000 0.521 151 L N 0.367 121.752 121.223 0.270 0.000 2.362 151 L HA 0.913 5.253 4.340 0.000 0.000 0.271 151 L C 0.404 177.451 176.870 0.294 0.000 1.002 151 L CA 0.231 55.280 54.840 0.348 0.000 0.818 151 L CB 1.939 44.246 42.059 0.413 0.000 1.298 151 L HN 1.402 nan 8.230 nan 0.000 0.420 152 G N 3.453 112.435 108.800 0.302 0.000 2.513 152 G HA2 0.635 4.596 3.960 0.000 0.000 0.317 152 G HA3 0.635 4.596 3.960 0.000 0.000 0.317 152 G C -1.553 173.591 174.900 0.407 0.000 1.277 152 G CA -0.461 44.777 45.100 0.230 0.000 0.955 152 G HN 0.656 nan 8.290 nan 0.000 0.484 153 F N 0.514 120.586 119.950 0.203 0.000 2.588 153 F HA 0.911 5.439 4.527 0.000 0.000 0.314 153 F C -0.284 175.274 175.800 -0.404 0.000 1.069 153 F CA -1.623 56.252 58.000 -0.208 0.000 0.931 153 F CB 1.912 40.502 39.000 -0.684 0.000 1.260 153 F HN 0.736 nan 8.300 nan 0.000 0.465 154 R N 0.826 120.943 120.500 -0.639 0.000 2.799 154 R HA 0.613 4.953 4.340 0.000 0.000 0.270 154 R C -2.222 173.631 176.300 -0.745 0.000 1.010 154 R CA -1.036 54.593 56.100 -0.784 0.000 0.916 154 R CB 1.501 31.036 30.300 -1.275 0.000 1.228 154 R HN 0.761 nan 8.270 nan 0.000 0.469 155 Y N 0.269 120.276 120.300 -0.487 0.000 2.320 155 Y HA 0.397 4.947 4.550 0.000 0.000 0.324 155 Y C -0.013 175.399 175.900 -0.812 0.000 1.190 155 Y CA -0.500 57.234 58.100 -0.610 0.000 1.215 155 Y CB 1.635 39.785 38.460 -0.516 0.000 1.221 155 Y HN 0.456 nan 8.280 nan 0.000 0.486 156 E N 2.139 121.885 120.200 -0.757 0.000 2.293 156 E HA 0.443 4.793 4.350 0.000 0.000 0.270 156 E C -1.836 174.351 176.600 -0.689 0.000 0.879 156 E CA -0.836 55.188 56.400 -0.627 0.000 0.756 156 E CB 1.904 31.389 29.700 -0.358 0.000 1.208 156 E HN 0.406 nan 8.360 nan 0.000 0.428 157 F N 2.153 122.124 119.950 0.035 0.000 2.552 157 F HA 0.329 4.856 4.527 0.000 0.000 0.369 157 F C -2.335 173.497 175.800 0.054 0.000 1.112 157 F CA -2.443 55.598 58.000 0.068 0.000 1.129 157 F CB 1.029 40.145 39.000 0.195 0.000 1.360 157 F HN 0.142 nan 8.300 nan 0.000 0.473 158 P HA -0.005 nan 4.420 nan 0.000 0.269 158 P C -0.497 176.865 177.300 0.102 0.000 1.209 158 P CA -0.381 62.771 63.100 0.086 0.000 0.776 158 P CB 0.661 32.390 31.700 0.048 0.000 0.876 159 Q N 2.412 122.255 119.800 0.071 0.000 2.300 159 Q HA 0.076 4.416 4.340 0.000 0.000 0.280 159 Q C -0.348 175.684 176.000 0.054 0.000 1.033 159 Q CA 0.352 56.188 55.803 0.055 0.000 0.903 159 Q CB 0.138 28.894 28.738 0.031 0.000 1.195 159 Q HN 0.418 nan 8.270 nan 0.000 0.386 160 Q N 0.845 120.678 119.800 0.056 0.000 2.630 160 Q HA 0.190 4.530 4.340 0.000 0.000 0.295 160 Q C -0.318 175.713 176.000 0.051 0.000 0.944 160 Q CA -0.870 54.966 55.803 0.055 0.000 0.766 160 Q CB 0.916 29.695 28.738 0.068 0.000 1.471 160 Q HN 0.325 nan 8.270 nan 0.000 0.416 161 K N 0.659 121.088 120.400 0.049 0.000 2.044 161 K HA -0.083 4.237 4.320 0.000 0.000 0.210 161 K C 1.295 177.922 176.600 0.045 0.000 1.049 161 K CA 2.492 58.805 56.287 0.045 0.000 0.927 161 K CB -0.835 31.690 32.500 0.042 0.000 0.713 161 K HN 0.601 nan 8.250 nan 0.000 0.443 162 S N -0.411 115.314 115.700 0.043 0.000 2.614 162 S HA 0.363 4.833 4.470 0.000 0.000 0.230 162 S C -0.538 174.073 174.600 0.018 0.000 0.952 162 S CA -0.279 57.938 58.200 0.028 0.000 0.949 162 S CB 0.046 63.254 63.200 0.014 0.000 0.786 162 S HN 0.333 nan 8.310 nan 0.000 0.478 163 L N 1.713 122.958 121.223 0.036 0.000 2.568 163 L HA 0.530 4.871 4.340 0.000 0.000 0.262 163 L C -0.368 176.556 176.870 0.090 0.000 0.980 163 L CA 0.089 54.951 54.840 0.036 0.000 0.882 163 L CB 0.851 42.906 42.059 -0.007 0.000 1.198 163 L HN -0.095 nan 8.230 nan 0.000 0.425 164 N N 2.445 121.216 118.700 0.119 0.000 3.420 164 N HA 0.186 4.926 4.740 0.000 0.000 0.211 164 N C -0.809 174.671 175.510 -0.051 0.000 1.201 164 N CA 0.040 53.104 53.050 0.024 0.000 1.134 164 N CB 0.354 38.864 38.487 0.039 0.000 1.366 164 N HN 0.267 nan 8.380 nan 0.000 0.606 165 Y N 1.294 121.664 120.300 0.117 0.000 2.313 165 Y HA 0.388 4.938 4.550 0.000 0.000 0.332 165 Y C -0.292 175.684 175.900 0.126 0.000 1.071 165 Y CA -0.637 57.495 58.100 0.052 0.000 1.169 165 Y CB 0.512 38.989 38.460 0.029 0.000 1.192 165 Y HN 0.133 nan 8.280 nan 0.000 0.487 166 F N -0.089 119.860 119.950 -0.001 0.000 2.668 166 F HA 0.845 5.372 4.527 0.000 0.000 0.309 166 F C -2.083 173.580 175.800 -0.229 0.000 1.117 166 F CA -1.508 56.425 58.000 -0.112 0.000 0.951 166 F CB 0.773 39.679 39.000 -0.158 0.000 1.323 166 F HN 0.066 nan 8.300 nan 0.000 0.451 167 V N 2.924 122.764 119.914 -0.122 0.000 2.540 167 V HA 0.436 4.556 4.120 0.000 0.000 0.302 167 V C -0.121 175.873 176.094 -0.167 0.000 1.035 167 V CA -0.796 61.270 62.300 -0.391 0.000 0.873 167 V CB 1.860 33.298 31.823 -0.641 0.000 0.992 167 V HN 0.718 nan 8.190 nan 0.000 0.428 168 I N 4.167 124.609 120.570 -0.213 0.000 2.371 168 I HA 0.241 4.411 4.170 0.000 0.000 0.290 168 I C 1.300 177.320 176.117 -0.162 0.000 1.028 168 I CA 0.052 61.275 61.300 -0.127 0.000 1.345 168 I CB 1.144 39.050 38.000 -0.157 0.000 1.407 168 I HN 0.737 nan 8.210 nan 0.000 0.501 169 K N 4.559 124.892 120.400 -0.112 0.000 2.067 169 K HA 0.030 4.350 4.320 0.000 0.000 0.203 169 K C 0.361 176.850 176.600 -0.186 0.000 1.048 169 K CA 1.105 57.320 56.287 -0.120 0.000 0.954 169 K CB 0.403 32.869 32.500 -0.056 0.000 0.737 169 K HN 0.587 nan 8.250 nan 0.000 0.444 170 E N 0.031 120.110 120.200 -0.201 0.000 2.388 170 E HA 0.134 4.484 4.350 0.000 0.000 0.280 170 E C -2.052 174.308 176.600 -0.401 0.000 1.019 170 E CA -0.681 55.499 56.400 -0.367 0.000 0.806 170 E CB 1.620 31.018 29.700 -0.503 0.000 1.246 170 E HN 0.234 nan 8.360 nan 0.000 0.443 171 E N 2.156 122.141 120.200 -0.359 0.000 2.231 171 E HA 0.282 4.632 4.350 0.000 0.000 0.277 171 E C -0.684 175.707 176.600 -0.349 0.000 0.999 171 E CA -0.478 55.793 56.400 -0.214 0.000 0.827 171 E CB 0.580 30.302 29.700 0.036 0.000 1.101 171 E HN 0.545 nan 8.360 nan 0.000 0.393 172 H N 2.658 121.806 119.070 0.129 0.000 2.386 172 H HA 0.225 4.781 4.556 0.000 0.000 0.232 172 H C -0.881 174.579 175.328 0.220 0.000 1.416 172 H CA -0.436 55.709 56.048 0.162 0.000 1.285 172 H CB 0.571 30.396 29.762 0.104 0.000 1.625 172 H HN 0.203 nan 8.280 nan 0.000 0.521 173 S N 2.012 117.917 115.700 0.341 0.000 2.448 173 S HA 0.159 4.629 4.470 0.000 0.000 0.279 173 S C 0.633 175.272 174.600 0.065 0.000 1.195 173 S CA -0.377 57.992 58.200 0.282 0.000 1.051 173 S CB 1.181 64.633 63.200 0.421 0.000 0.948 173 S HN 0.464 nan 8.310 nan 0.000 0.493 174 Q N 1.676 121.479 119.800 0.005 0.000 2.214 174 Q HA 0.506 4.846 4.340 0.000 0.000 0.251 174 Q C -1.253 174.607 176.000 -0.233 0.000 0.936 174 Q CA -0.328 55.487 55.803 0.020 0.000 0.894 174 Q CB 1.115 29.926 28.738 0.123 0.000 1.252 174 Q HN 0.612 nan 8.270 nan 0.000 0.448 175 F N 0.047 120.246 119.950 0.414 0.000 2.810 175 F HA 0.327 4.854 4.527 0.000 0.000 0.373 175 F C 0.464 176.437 175.800 0.288 0.000 1.174 175 F CA -0.828 57.410 58.000 0.395 0.000 1.141 175 F CB 1.304 40.574 39.000 0.450 0.000 1.420 175 F HN 0.561 nan 8.300 nan 0.000 0.518 176 G N 4.341 113.293 108.800 0.254 0.000 2.351 176 G HA2 0.429 4.389 3.960 0.000 0.000 0.287 176 G HA3 0.429 4.389 3.960 0.000 0.000 0.287 176 G C 0.042 175.034 174.900 0.154 0.000 1.159 176 G CA -0.558 44.629 45.100 0.144 0.000 0.929 176 G HN 0.265 nan 8.290 nan 0.000 0.435 177 M N 2.160 121.838 119.600 0.130 0.000 2.255 177 M HA 0.146 4.626 4.480 0.000 0.000 0.336 177 M C 1.075 177.373 176.300 -0.004 0.000 1.135 177 M CA -0.666 54.696 55.300 0.104 0.000 1.145 177 M CB 1.104 33.690 32.600 -0.024 0.000 1.473 177 M HN 0.536 nan 8.290 nan 0.000 0.462 178 N N 0.154 118.886 118.700 0.053 0.000 2.412 178 N HA 0.160 4.900 4.740 0.000 0.000 0.184 178 N C 0.182 175.666 175.510 -0.045 0.000 1.101 178 N CA 0.319 53.389 53.050 0.034 0.000 0.881 178 N CB 0.557 39.115 38.487 0.118 0.000 0.969 178 N HN 0.830 nan 8.380 nan 0.000 0.459 179 G N -1.428 107.215 108.800 -0.261 0.000 2.619 179 G HA2 0.125 4.085 3.960 0.000 0.000 0.305 179 G HA3 0.125 4.085 3.960 0.000 0.000 0.305 179 G C -1.777 172.865 174.900 -0.429 0.000 1.330 179 G CA -0.599 44.363 45.100 -0.231 0.000 0.789 179 G HN 0.039 nan 8.290 nan 0.000 0.487 180 D N 0.550 120.825 120.400 -0.209 0.000 2.558 180 D HA 0.258 4.898 4.640 0.000 0.000 0.221 180 D C 0.289 176.557 176.300 -0.053 0.000 1.143 180 D CA -0.312 53.594 54.000 -0.156 0.000 1.010 180 D CB -0.647 40.104 40.800 -0.082 0.000 1.068 180 D HN 0.218 nan 8.370 nan 0.000 0.511 181 H N 1.334 120.411 119.070 0.010 0.000 2.822 181 H HA 0.158 4.714 4.556 0.000 0.000 0.373 181 H C 0.723 176.049 175.328 -0.002 0.000 1.223 181 H CA -0.041 56.013 56.048 0.011 0.000 1.436 181 H CB 0.609 30.402 29.762 0.051 0.000 1.439 181 H HN 0.302 nan 8.280 nan 0.000 0.618 182 I N 1.014 121.653 120.570 0.115 0.000 2.441 182 I HA 0.296 4.466 4.170 0.000 0.000 0.287 182 I C 0.506 176.609 176.117 -0.023 0.000 1.049 182 I CA -0.247 61.039 61.300 -0.023 0.000 1.381 182 I CB 0.752 38.672 38.000 -0.133 0.000 1.409 182 I HN 0.492 nan 8.210 nan 0.000 0.523 183 A N 6.892 129.691 122.820 -0.035 0.000 2.374 183 A HA 0.791 5.112 4.320 0.000 0.000 0.317 183 A C -1.106 176.462 177.584 -0.027 0.000 1.094 183 A CA -0.432 51.678 52.037 0.121 0.000 0.765 183 A CB 0.775 19.949 19.000 0.290 0.000 1.268 183 A HN 0.557 nan 8.150 nan 0.000 0.438 184 F N 3.351 123.415 119.950 0.191 0.000 2.325 184 F HA 0.524 5.051 4.527 0.000 0.000 0.369 184 F C 0.017 176.026 175.800 0.349 0.000 1.095 184 F CA -0.362 57.707 58.000 0.114 0.000 1.082 184 F CB 0.946 39.869 39.000 -0.127 0.000 1.289 184 F HN 0.713 nan 8.300 nan 0.000 0.462 185 W N 5.152 126.678 121.300 0.376 0.000 3.031 185 W HA 0.822 5.482 4.660 0.000 0.000 0.337 185 W C -1.722 174.831 176.519 0.056 0.000 1.187 185 W CA -1.736 55.761 57.345 0.255 0.000 1.166 185 W CB 0.902 30.431 29.460 0.115 0.000 1.437 185 W HN 0.382 nan 8.180 nan 0.000 0.551 186 I N -0.501 120.135 120.570 0.111 0.000 2.693 186 I HA 0.618 4.788 4.170 0.000 0.000 0.303 186 I C -2.608 173.652 176.117 0.238 0.000 1.025 186 I CA -3.156 58.100 61.300 -0.074 0.000 1.086 186 I CB 1.846 39.704 38.000 -0.238 0.000 1.268 186 I HN -0.075 nan 8.210 nan 0.000 0.440 187 P HA 0.069 nan 4.420 nan 0.000 0.264 187 P C 0.148 177.422 177.300 -0.044 0.000 1.193 187 P CA 0.201 63.267 63.100 -0.058 0.000 0.763 187 P CB 0.386 31.795 31.700 -0.484 0.000 0.810 188 G N 2.872 111.559 108.800 -0.188 0.000 2.305 188 G HA2 0.202 4.162 3.960 0.000 0.000 0.243 188 G HA3 0.202 4.162 3.960 0.000 0.000 0.243 188 G C -0.510 174.286 174.900 -0.174 0.000 1.288 188 G CA 0.210 45.216 45.100 -0.156 0.000 0.901 188 G HN 0.505 nan 8.290 nan 0.000 0.516 189 D N 1.632 122.058 120.400 0.043 0.000 2.931 189 D HA 0.084 4.724 4.640 0.000 0.000 0.215 189 D C -0.128 176.288 176.300 0.193 0.000 1.297 189 D CA -0.606 53.433 54.000 0.064 0.000 0.892 189 D CB 1.096 42.073 40.800 0.296 0.000 1.642 189 D HN 0.240 nan 8.370 nan 0.000 0.560 190 Y N 1.197 121.556 120.300 0.098 0.000 2.583 190 Y HA 0.125 4.675 4.550 0.000 0.000 0.293 190 Y C 1.599 177.404 175.900 -0.157 0.000 1.157 190 Y CA 0.323 58.461 58.100 0.063 0.000 1.315 190 Y CB 0.266 38.538 38.460 -0.313 0.000 1.021 190 Y HN 0.373 nan 8.280 nan 0.000 0.536 191 D N -2.426 117.984 120.400 0.017 0.000 2.348 191 D HA 0.063 4.703 4.640 0.000 0.000 0.283 191 D C 0.342 176.482 176.300 -0.266 0.000 1.096 191 D CA 0.547 54.446 54.000 -0.169 0.000 0.863 191 D CB 1.019 41.924 40.800 0.175 0.000 1.465 191 D HN 0.099 nan 8.370 nan 0.000 0.515 192 T N -0.199 114.401 114.554 0.077 0.000 2.903 192 T HA 0.358 4.708 4.350 0.000 0.000 0.299 192 T C -0.798 174.017 174.700 0.192 0.000 1.093 192 T CA -0.290 61.857 62.100 0.077 0.000 1.002 192 T CB 1.894 70.678 68.868 -0.140 0.000 1.127 192 T HN -0.312 nan 8.240 nan 0.000 0.488 193 Q N 1.137 121.004 119.800 0.111 0.000 2.159 193 Q HA 0.304 4.644 4.340 0.000 0.000 0.217 193 Q C 0.251 176.175 176.000 -0.128 0.000 0.818 193 Q CA -0.054 55.781 55.803 0.055 0.000 1.008 193 Q CB 0.724 29.527 28.738 0.108 0.000 1.148 193 Q HN 0.660 nan 8.270 nan 0.000 0.491 194 E N 0.660 120.654 120.200 -0.342 0.000 2.424 194 E HA 0.035 4.385 4.350 0.000 0.000 0.237 194 E C -0.907 175.344 176.600 -0.580 0.000 1.381 194 E CA -0.055 56.107 56.400 -0.396 0.000 1.587 194 E CB 0.053 29.574 29.700 -0.298 0.000 1.398 194 E HN 0.254 nan 8.360 nan 0.000 0.439 195 Y N 0.184 120.365 120.300 -0.199 0.000 2.420 195 Y HA 0.177 4.728 4.550 0.000 0.000 0.334 195 Y C 0.863 176.615 175.900 -0.245 0.000 1.094 195 Y CA -1.399 56.566 58.100 -0.225 0.000 1.126 195 Y CB 0.795 39.139 38.460 -0.193 0.000 1.217 195 Y HN -0.034 nan 8.280 nan 0.000 0.462 196 D N 0.897 121.274 120.400 -0.039 0.000 2.372 196 D HA 0.031 4.671 4.640 0.000 0.000 0.243 196 D C -0.651 175.618 176.300 -0.051 0.000 1.121 196 D CA 0.251 54.231 54.000 -0.033 0.000 0.898 196 D CB 0.563 41.335 40.800 -0.047 0.000 1.202 196 D HN 0.407 nan 8.370 nan 0.000 0.428 197 Y N 0.380 120.766 120.300 0.144 0.000 2.379 197 Y HA 0.104 4.654 4.550 0.000 0.000 0.337 197 Y C 1.216 177.036 175.900 -0.134 0.000 1.238 197 Y CA 0.312 58.419 58.100 0.012 0.000 1.405 197 Y CB 0.831 39.360 38.460 0.115 0.000 1.310 197 Y HN 0.058 nan 8.280 nan 0.000 0.569 198 T N 4.094 118.399 114.554 -0.416 0.000 2.829 198 T HA 0.539 4.889 4.350 0.000 0.000 0.280 198 T C -0.500 173.932 174.700 -0.447 0.000 0.999 198 T CA -0.661 61.120 62.100 -0.531 0.000 0.983 198 T CB 0.635 68.817 68.868 -1.143 0.000 0.968 198 T HN 0.320 nan 8.240 nan 0.000 0.446 199 I N 3.530 123.959 120.570 -0.235 0.000 2.312 199 I HA 0.533 4.703 4.170 0.000 0.000 0.290 199 I C 0.377 176.422 176.117 -0.120 0.000 1.008 199 I CA -0.230 60.882 61.300 -0.314 0.000 1.226 199 I CB 0.959 38.721 38.000 -0.398 0.000 1.371 199 I HN 0.742 nan 8.210 nan 0.000 0.468 200 S N 6.093 121.788 115.700 -0.010 0.000 2.636 200 S HA 0.565 5.036 4.470 0.000 0.000 0.268 200 S C -0.703 173.937 174.600 0.065 0.000 1.159 200 S CA -1.234 57.020 58.200 0.092 0.000 0.815 200 S CB 1.891 65.250 63.200 0.264 0.000 1.130 200 S HN 0.401 nan 8.310 nan 0.000 0.471 201 R N 0.524 121.050 120.500 0.043 0.000 2.679 201 R HA 0.332 4.672 4.340 0.000 0.000 0.269 201 R C 1.359 177.664 176.300 0.009 0.000 1.076 201 R CA -0.340 55.771 56.100 0.019 0.000 1.160 201 R CB -0.229 30.071 30.300 0.001 0.000 1.054 201 R HN 0.765 nan 8.270 nan 0.000 0.507 202 L N 0.872 122.085 121.223 -0.016 0.000 2.131 202 L HA -0.219 4.122 4.340 0.000 0.000 0.210 202 L C 2.252 179.045 176.870 -0.128 0.000 1.092 202 L CA 1.820 56.610 54.840 -0.084 0.000 0.759 202 L CB -0.545 41.445 42.059 -0.116 0.000 0.903 202 L HN 0.675 nan 8.230 nan 0.000 0.435 203 S N -0.858 114.786 115.700 -0.093 0.000 2.481 203 S HA -0.130 4.340 4.470 0.000 0.000 0.231 203 S C 1.471 176.029 174.600 -0.070 0.000 0.996 203 S CA 0.727 58.874 58.200 -0.088 0.000 0.942 203 S CB -0.228 62.933 63.200 -0.065 0.000 0.768 203 S HN 0.537 nan 8.310 nan 0.000 0.520 204 E N 0.673 120.846 120.200 -0.045 0.000 2.474 204 E HA 0.263 4.613 4.350 0.000 0.000 0.194 204 E C 1.503 178.095 176.600 -0.012 0.000 1.041 204 E CA 0.011 56.407 56.400 -0.006 0.000 0.874 204 E CB -0.164 29.562 29.700 0.044 0.000 0.914 204 E HN 0.527 nan 8.360 nan 0.000 0.498 205 I N 1.436 121.929 120.570 -0.129 0.000 2.127 205 I HA -0.341 3.829 4.170 0.000 0.000 0.241 205 I C 2.736 178.723 176.117 -0.216 0.000 1.075 205 I CA 1.328 62.437 61.300 -0.319 0.000 1.334 205 I CB -0.322 37.266 38.000 -0.687 0.000 1.040 205 I HN 0.088 nan 8.210 nan 0.000 0.405 206 R N 1.195 121.581 120.500 -0.189 0.000 2.113 206 R HA -0.211 4.129 4.340 0.000 0.000 0.244 206 R C 2.282 178.540 176.300 -0.070 0.000 1.142 206 R CA 2.129 58.146 56.100 -0.138 0.000 0.953 206 R CB -0.715 29.515 30.300 -0.117 0.000 0.860 206 R HN 0.461 nan 8.270 nan 0.000 0.438 207 G N 0.321 109.100 108.800 -0.035 0.000 2.448 207 G HA2 -0.167 3.793 3.960 0.000 0.000 0.219 207 G HA3 -0.167 3.793 3.960 0.000 0.000 0.219 207 G C 1.315 176.237 174.900 0.037 0.000 1.127 207 G CA 0.576 45.676 45.100 -0.000 0.000 0.766 207 G HN 0.308 nan 8.290 nan 0.000 0.552 208 L N -0.530 120.748 121.223 0.091 0.000 2.585 208 L HA 0.303 4.643 4.340 0.000 0.000 0.226 208 L C 2.425 179.416 176.870 0.201 0.000 1.113 208 L CA -0.118 54.821 54.840 0.164 0.000 0.876 208 L CB -0.014 42.214 42.059 0.281 0.000 1.072 208 L HN 0.142 nan 8.230 nan 0.000 0.468 209 M N 0.497 120.188 119.600 0.152 0.000 2.080 209 M HA -0.221 4.260 4.480 0.000 0.000 0.260 209 M C 2.289 178.604 176.300 0.026 0.000 1.068 209 M CA 1.856 57.227 55.300 0.118 0.000 1.109 209 M CB -0.350 32.213 32.600 -0.061 0.000 1.342 209 M HN -0.039 nan 8.290 nan 0.000 0.405 210 K N 0.727 121.126 120.400 -0.002 0.000 2.020 210 K HA -0.234 4.086 4.320 0.000 0.000 0.212 210 K C 1.798 178.391 176.600 -0.012 0.000 1.050 210 K CA 2.361 58.638 56.287 -0.017 0.000 0.929 210 K CB -0.605 31.889 32.500 -0.011 0.000 0.714 210 K HN 0.784 nan 8.250 nan 0.000 0.443 211 E N -0.453 119.749 120.200 0.004 0.000 2.208 211 E HA -0.087 4.263 4.350 0.000 0.000 0.193 211 E C 1.810 178.390 176.600 -0.034 0.000 0.988 211 E CA 0.910 57.308 56.400 -0.003 0.000 0.828 211 E CB -0.226 29.479 29.700 0.008 0.000 0.763 211 E HN 0.262 nan 8.360 nan 0.000 0.478 212 A N 1.744 124.533 122.820 -0.050 0.000 2.015 212 A HA 0.017 4.337 4.320 0.000 0.000 0.219 212 A C 1.470 178.904 177.584 -0.249 0.000 1.163 212 A CA 0.425 52.366 52.037 -0.161 0.000 0.646 212 A CB -0.470 18.412 19.000 -0.196 0.000 0.806 212 A HN 0.230 nan 8.150 nan 0.000 0.448 213 I N 2.321 122.767 120.570 -0.207 0.000 2.294 213 I HA 0.127 4.297 4.170 0.000 0.000 0.295 213 I C 0.618 176.730 176.117 -0.008 0.000 1.098 213 I CA -0.287 60.862 61.300 -0.253 0.000 1.277 213 I CB 0.696 38.590 38.000 -0.176 0.000 1.434 213 I HN 0.261 nan 8.210 nan 0.000 0.498 214 T N 3.864 118.504 114.554 0.143 0.000 2.897 214 T HA 0.539 4.889 4.350 0.000 0.000 0.278 214 T C -2.543 172.294 174.700 0.229 0.000 0.981 214 T CA -2.162 60.042 62.100 0.174 0.000 0.973 214 T CB 1.207 70.179 68.868 0.173 0.000 1.092 214 T HN 0.121 nan 8.240 nan 0.000 0.543 215 P HA 0.361 nan 4.420 nan 0.000 0.275 215 P C -0.631 176.762 177.300 0.156 0.000 1.227 215 P CA -0.340 62.846 63.100 0.144 0.000 0.781 215 P CB 0.366 32.129 31.700 0.106 0.000 0.906 216 N N 0.529 119.309 118.700 0.134 0.000 2.405 216 N HA 0.066 4.806 4.740 0.000 0.000 0.274 216 N C 0.649 176.224 175.510 0.108 0.000 1.170 216 N CA -0.331 52.794 53.050 0.124 0.000 0.848 216 N CB 1.653 40.175 38.487 0.058 0.000 1.629 216 N HN 0.223 nan 8.380 nan 0.000 0.481 217 S N 0.496 116.270 115.700 0.124 0.000 2.474 217 S HA -0.006 4.464 4.470 0.000 0.000 0.235 217 S C 0.664 175.283 174.600 0.032 0.000 0.997 217 S CA 0.484 58.725 58.200 0.068 0.000 0.949 217 S CB -0.052 63.175 63.200 0.045 0.000 0.766 217 S HN 0.439 nan 8.310 nan 0.000 0.517 218 S N 1.510 117.248 115.700 0.062 0.000 2.775 218 S HA 0.481 4.951 4.470 0.000 0.000 0.277 218 S C -1.304 173.341 174.600 0.074 0.000 1.156 218 S CA -0.742 57.507 58.200 0.082 0.000 1.081 218 S CB 0.847 64.128 63.200 0.135 0.000 1.054 218 S HN 0.634 nan 8.310 nan 0.000 0.482 219 Q N 2.003 121.872 119.800 0.114 0.000 2.295 219 Q HA 0.563 4.903 4.340 0.000 0.000 0.268 219 Q C -1.659 174.426 176.000 0.141 0.000 1.010 219 Q CA -1.013 54.868 55.803 0.129 0.000 0.856 219 Q CB 1.619 30.451 28.738 0.155 0.000 1.349 219 Q HN 0.365 nan 8.270 nan 0.000 0.412 220 T N 2.976 117.599 114.554 0.115 0.000 3.133 220 T HA 0.394 4.745 4.350 0.000 0.000 0.368 220 T C -2.727 171.869 174.700 -0.175 0.000 1.190 220 T CA -1.134 60.987 62.100 0.034 0.000 1.282 220 T CB 0.936 69.883 68.868 0.132 0.000 1.042 220 T HN 0.398 nan 8.240 nan 0.000 0.536 221 P HA 0.279 nan 4.420 nan 0.000 0.272 221 P C 0.162 177.262 177.300 -0.333 0.000 1.223 221 P CA -0.540 62.397 63.100 -0.271 0.000 0.784 221 P CB 0.405 31.977 31.700 -0.213 0.000 0.923 222 F N -1.576 118.075 119.950 -0.498 0.000 2.784 222 F HA 0.518 5.045 4.527 0.000 0.000 0.323 222 F C 0.218 175.778 175.800 -0.401 0.000 1.085 222 F CA -0.372 57.354 58.000 -0.456 0.000 1.196 222 F CB 0.330 38.973 39.000 -0.595 0.000 1.053 222 F HN 0.221 nan 8.300 nan 0.000 0.578 223 S N 0.268 115.474 115.700 -0.824 0.000 2.543 223 S HA 0.238 4.709 4.470 0.000 0.000 0.273 223 S C 0.167 174.471 174.600 -0.492 0.000 1.152 223 S CA -0.471 57.367 58.200 -0.602 0.000 0.910 223 S CB 1.449 64.219 63.200 -0.716 0.000 1.105 223 S HN 0.092 nan 8.310 nan 0.000 0.465 224 Q N 1.772 121.395 119.800 -0.296 0.000 2.297 224 Q HA -0.031 4.309 4.340 0.000 0.000 0.208 224 Q C 1.538 177.365 176.000 -0.287 0.000 0.981 224 Q CA 1.985 57.645 55.803 -0.238 0.000 0.876 224 Q CB -0.425 28.223 28.738 -0.150 0.000 0.921 224 Q HN 0.868 nan 8.270 nan 0.000 0.446 225 T N -3.745 110.620 114.554 -0.315 0.000 3.296 225 T HA 0.476 4.826 4.350 0.000 0.000 0.285 225 T C 0.517 175.021 174.700 -0.328 0.000 1.014 225 T CA -0.110 61.799 62.100 -0.318 0.000 0.920 225 T CB 0.323 69.056 68.868 -0.224 0.000 1.143 225 T HN 0.096 nan 8.240 nan 0.000 0.522 226 G N 1.458 109.941 108.800 -0.527 0.000 2.372 226 G HA2 0.588 4.548 3.960 0.000 0.000 0.283 226 G HA3 0.588 4.548 3.960 0.000 0.000 0.283 226 G C -0.337 174.337 174.900 -0.377 0.000 1.177 226 G CA -0.457 44.273 45.100 -0.617 0.000 0.842 226 G HN 0.857 nan 8.290 nan 0.000 0.503 227 V N -0.090 119.805 119.914 -0.033 0.000 3.102 227 V HA 0.652 4.772 4.120 0.000 0.000 0.312 227 V C -0.377 175.875 176.094 0.264 0.000 1.135 227 V CA -1.258 61.103 62.300 0.103 0.000 1.022 227 V CB 1.626 33.512 31.823 0.105 0.000 1.056 227 V HN 0.741 nan 8.190 nan 0.000 0.436 228 Q N 0.984 120.956 119.800 0.287 0.000 2.199 228 Q HA 0.593 4.934 4.340 0.000 0.000 0.232 228 Q C -0.006 176.126 176.000 0.220 0.000 0.969 228 Q CA -0.243 55.765 55.803 0.342 0.000 0.925 228 Q CB 1.719 30.655 28.738 0.330 0.000 1.198 228 Q HN 1.039 nan 8.270 nan 0.000 0.494 229 T N -2.698 111.970 114.554 0.191 0.000 2.940 229 T HA 0.691 5.041 4.350 0.000 0.000 0.288 229 T C -0.349 174.369 174.700 0.030 0.000 1.033 229 T CA -0.856 61.307 62.100 0.105 0.000 1.033 229 T CB 1.393 70.371 68.868 0.183 0.000 1.079 229 T HN 0.622 nan 8.240 nan 0.000 0.496 230 A N 2.016 124.646 122.820 -0.316 0.000 2.440 230 A HA 0.560 4.881 4.320 0.000 0.000 0.251 230 A C -0.147 177.380 177.584 -0.095 0.000 1.089 230 A CA -0.611 51.182 52.037 -0.407 0.000 0.779 230 A CB -0.269 18.268 19.000 -0.772 0.000 1.022 230 A HN 0.964 nan 8.150 nan 0.000 0.492 231 L N 3.014 124.194 121.223 -0.071 0.000 2.295 231 L HA 0.761 5.101 4.340 0.000 0.000 0.285 231 L C -0.381 176.482 176.870 -0.013 0.000 1.035 231 L CA -0.425 54.412 54.840 -0.004 0.000 0.806 231 L CB 1.474 43.459 42.059 -0.123 0.000 1.214 231 L HN 0.778 nan 8.230 nan 0.000 0.426 232 M N 5.888 125.534 119.600 0.076 0.000 2.364 232 M HA 0.698 5.179 4.480 0.000 0.000 0.334 232 M C -1.336 175.108 176.300 0.241 0.000 1.107 232 M CA 0.036 55.364 55.300 0.046 0.000 0.988 232 M CB 1.565 34.083 32.600 -0.137 0.000 1.673 232 M HN 0.684 nan 8.290 nan 0.000 0.441 233 M N 3.257 122.954 119.600 0.161 0.000 2.550 233 M HA 0.516 4.996 4.480 0.000 0.000 0.292 233 M C -1.270 175.068 176.300 0.063 0.000 1.221 233 M CA -0.635 54.782 55.300 0.196 0.000 0.873 233 M CB 2.724 35.409 32.600 0.142 0.000 1.727 233 M HN 0.603 nan 8.290 nan 0.000 0.459 234 K N 1.330 121.743 120.400 0.021 0.000 2.426 234 K HA 0.603 4.923 4.320 0.000 0.000 0.254 234 K C -1.031 175.395 176.600 -0.290 0.000 0.936 234 K CA -0.450 55.687 56.287 -0.250 0.000 0.801 234 K CB 1.613 34.041 32.500 -0.119 0.000 1.139 234 K HN 0.800 nan 8.250 nan 0.000 0.424 235 T N 0.104 114.395 114.554 -0.438 0.000 2.934 235 T HA 0.206 4.556 4.350 0.000 0.000 0.283 235 T C 0.592 175.207 174.700 -0.141 0.000 1.005 235 T CA -0.642 61.275 62.100 -0.306 0.000 1.041 235 T CB 1.176 69.801 68.868 -0.406 0.000 1.042 235 T HN 0.486 nan 8.240 nan 0.000 0.505 236 D N 0.869 121.264 120.400 -0.008 0.000 2.263 236 D HA -0.053 4.587 4.640 0.000 0.000 0.208 236 D C 1.075 177.365 176.300 -0.018 0.000 0.971 236 D CA 1.011 55.006 54.000 -0.007 0.000 0.867 236 D CB -0.107 40.710 40.800 0.029 0.000 0.929 236 D HN 0.835 nan 8.370 nan 0.000 0.492 237 D N -1.049 119.341 120.400 -0.017 0.000 2.561 237 D HA 0.224 4.864 4.640 0.000 0.000 0.232 237 D C 1.262 177.546 176.300 -0.026 0.000 1.198 237 D CA -0.071 53.927 54.000 -0.004 0.000 0.826 237 D CB -0.211 40.606 40.800 0.028 0.000 0.992 237 D HN 0.124 nan 8.370 nan 0.000 0.490 238 G N -0.004 108.744 108.800 -0.088 0.000 2.143 238 G HA2 -0.240 3.720 3.960 0.000 0.000 0.249 238 G HA3 -0.240 3.720 3.960 0.000 0.000 0.249 238 G C -0.077 174.737 174.900 -0.143 0.000 0.981 238 G CA 0.218 45.262 45.100 -0.093 0.000 0.665 238 G HN 0.423 nan 8.290 nan 0.000 0.528 239 L N -0.767 120.310 121.223 -0.244 0.000 2.334 239 L HA 0.746 5.087 4.340 0.000 0.000 0.270 239 L C -0.041 176.507 176.870 -0.538 0.000 1.018 239 L CA -1.399 53.296 54.840 -0.243 0.000 0.811 239 L CB 1.318 43.288 42.059 -0.148 0.000 1.271 239 L HN 0.074 nan 8.230 nan 0.000 0.443 240 Y N 1.719 121.915 120.300 -0.173 0.000 2.376 240 Y HA 0.613 5.163 4.550 0.000 0.000 0.340 240 Y C -0.204 175.588 175.900 -0.179 0.000 0.965 240 Y CA -0.497 57.494 58.100 -0.182 0.000 1.078 240 Y CB 1.908 40.254 38.460 -0.190 0.000 1.193 240 Y HN 0.273 nan 8.280 nan 0.000 0.452 241 I N 3.567 124.116 120.570 -0.035 0.000 2.534 241 I HA 0.280 4.450 4.170 0.000 0.000 0.288 241 I C -1.067 175.038 176.117 -0.020 0.000 1.077 241 I CA -0.754 60.522 61.300 -0.039 0.000 1.051 241 I CB 1.874 39.849 38.000 -0.042 0.000 1.234 241 I HN 0.595 nan 8.210 nan 0.000 0.425 242 N N 7.941 126.623 118.700 -0.031 0.000 2.399 242 N HA 0.511 5.251 4.740 0.000 0.000 0.280 242 N C -1.723 173.745 175.510 -0.068 0.000 1.008 242 N CA -0.408 52.612 53.050 -0.051 0.000 0.894 242 N CB 1.815 40.270 38.487 -0.054 0.000 1.273 242 N HN 0.539 nan 8.380 nan 0.000 0.486 243 L N 3.456 124.603 121.223 -0.126 0.000 2.296 243 L HA 0.512 4.852 4.340 0.000 0.000 0.286 243 L C 0.154 176.961 176.870 -0.105 0.000 1.023 243 L CA -0.585 54.121 54.840 -0.223 0.000 0.812 243 L CB 1.436 43.220 42.059 -0.458 0.000 1.223 243 L HN 0.583 nan 8.230 nan 0.000 0.421 244 H N 1.638 120.584 119.070 -0.207 0.000 2.950 244 H HA 0.421 4.977 4.556 0.000 0.000 0.272 244 H C -1.560 173.712 175.328 -0.094 0.000 1.495 244 H CA -0.731 55.245 56.048 -0.120 0.000 1.183 244 H CB 2.550 32.261 29.762 -0.084 0.000 1.867 244 H HN 0.740 nan 8.280 nan 0.000 0.597 245 E N 0.734 120.690 120.200 -0.406 0.000 2.410 245 E HA 0.749 5.100 4.350 0.000 0.000 0.269 245 E C -1.776 174.571 176.600 -0.422 0.000 0.937 245 E CA -1.343 54.872 56.400 -0.308 0.000 0.793 245 E CB 3.012 32.622 29.700 -0.151 0.000 1.314 245 E HN 0.563 nan 8.360 nan 0.000 0.447 246 A N 0.665 123.386 122.820 -0.165 0.000 2.475 246 A HA 0.722 5.042 4.320 0.000 0.000 0.301 246 A C -0.300 177.303 177.584 0.031 0.000 1.059 246 A CA -0.380 51.592 52.037 -0.109 0.000 0.710 246 A CB 1.421 20.350 19.000 -0.118 0.000 1.288 246 A HN 1.789 nan 8.150 nan 0.000 0.408 247 A N 0.135 122.968 122.820 0.023 0.000 2.734 247 A HA -0.049 4.271 4.320 0.000 0.000 0.294 247 A C -0.116 177.501 177.584 0.055 0.000 1.455 247 A CA 0.682 52.761 52.037 0.070 0.000 0.730 247 A CB -2.211 16.879 19.000 0.150 0.000 1.077 247 A HN 2.188 nan 8.150 nan 0.000 0.448 248 L N 1.023 122.279 121.223 0.054 0.000 2.356 248 L HA 0.637 4.977 4.340 0.000 0.000 0.282 248 L C -0.307 176.639 176.870 0.128 0.000 1.132 248 L CA 0.040 54.930 54.840 0.083 0.000 0.923 248 L CB 0.807 42.917 42.059 0.085 0.000 1.278 248 L HN 0.543 nan 8.230 nan 0.000 0.436 249 V N 4.035 124.025 119.914 0.126 0.000 2.733 249 V HA 0.367 4.487 4.120 0.000 0.000 0.306 249 V C -0.530 175.650 176.094 0.144 0.000 1.084 249 V CA -0.816 61.560 62.300 0.127 0.000 0.905 249 V CB 1.817 33.703 31.823 0.106 0.000 1.010 249 V HN 0.638 nan 8.190 nan 0.000 0.424 250 D N 2.599 123.079 120.400 0.133 0.000 2.708 250 D HA -0.227 4.413 4.640 0.000 0.000 0.236 250 D C -0.775 175.665 176.300 0.233 0.000 1.146 250 D CA 1.405 55.484 54.000 0.131 0.000 0.662 250 D CB -0.671 40.186 40.800 0.094 0.000 1.059 250 D HN 0.569 nan 8.370 nan 0.000 0.428 251 Y N -0.990 119.337 120.300 0.046 0.000 2.677 251 Y HA 0.322 4.872 4.550 0.000 0.000 0.334 251 Y C -0.638 175.305 175.900 0.071 0.000 1.196 251 Y CA -0.772 57.356 58.100 0.046 0.000 1.059 251 Y CB 1.437 39.923 38.460 0.043 0.000 1.315 251 Y HN -0.148 nan 8.280 nan 0.000 0.455 252 S N 1.810 117.407 115.700 -0.171 0.000 2.562 252 S HA 0.265 4.736 4.470 0.000 0.000 0.275 252 S C -0.294 174.378 174.600 0.121 0.000 1.281 252 S CA -0.477 57.705 58.200 -0.031 0.000 1.045 252 S CB 0.160 63.259 63.200 -0.167 0.000 0.962 252 S HN 0.811 nan 8.310 nan 0.000 0.503 253 C N 7.321 126.719 119.300 0.163 0.000 2.596 253 C HA 0.184 4.644 4.460 0.000 0.000 0.414 253 C C 0.678 175.651 174.990 -0.028 0.000 1.396 253 C CA -0.168 58.909 59.018 0.097 0.000 1.698 253 C CB -1.374 26.442 27.740 0.127 0.000 2.572 253 C HN 0.893 nan 8.230 nan 0.000 0.604 254 M N 7.612 127.197 119.600 -0.024 0.000 2.146 254 M HA 0.347 4.827 4.480 0.000 0.000 0.357 254 M C -0.061 176.144 176.300 -0.159 0.000 1.261 254 M CA 0.218 55.525 55.300 0.012 0.000 1.106 254 M CB 0.150 32.837 32.600 0.145 0.000 1.612 254 M HN 0.803 nan 8.290 nan 0.000 0.470 255 H N 4.597 123.862 119.070 0.326 0.000 2.713 255 H HA 0.613 5.169 4.556 0.000 0.000 0.340 255 H C -1.110 174.458 175.328 0.400 0.000 1.271 255 H CA -0.755 55.513 56.048 0.367 0.000 1.306 255 H CB 1.238 31.280 29.762 0.467 0.000 1.839 255 H HN 0.613 nan 8.280 nan 0.000 0.627 256 L N 1.294 122.837 121.223 0.533 0.000 2.365 256 L HA 0.262 4.603 4.340 0.000 0.000 0.273 256 L C -0.164 177.036 176.870 0.550 0.000 1.000 256 L CA -0.775 54.361 54.840 0.493 0.000 0.819 256 L CB 1.632 43.847 42.059 0.259 0.000 1.284 256 L HN 0.435 nan 8.230 nan 0.000 0.418 257 N N 2.592 121.637 118.700 0.574 0.000 2.444 257 N HA 0.378 5.118 4.740 0.000 0.000 0.262 257 N C -1.169 174.542 175.510 0.335 0.000 0.974 257 N CA -0.495 52.798 53.050 0.405 0.000 0.933 257 N CB 1.374 40.125 38.487 0.439 0.000 1.137 257 N HN 0.402 nan 8.380 nan 0.000 0.498 258 L N 2.987 124.294 121.223 0.140 0.000 2.313 258 L HA 0.312 4.652 4.340 0.000 0.000 0.282 258 L C -0.208 176.584 176.870 -0.131 0.000 1.092 258 L CA -0.098 54.637 54.840 -0.176 0.000 0.831 258 L CB 0.422 42.230 42.059 -0.419 0.000 1.159 258 L HN 0.498 nan 8.230 nan 0.000 0.442 259 D N 3.355 123.684 120.400 -0.117 0.000 2.422 259 D HA 0.043 4.683 4.640 0.000 0.000 0.227 259 D C 0.290 176.502 176.300 -0.146 0.000 1.190 259 D CA -0.242 53.710 54.000 -0.079 0.000 0.905 259 D CB 0.754 41.543 40.800 -0.019 0.000 1.034 259 D HN 0.664 nan 8.370 nan 0.000 0.507 260 D N 2.502 122.815 120.400 -0.144 0.000 2.349 260 D HA -0.082 4.558 4.640 0.000 0.000 0.224 260 D C 0.937 177.171 176.300 -0.110 0.000 1.029 260 D CA 0.282 54.188 54.000 -0.158 0.000 0.879 260 D CB 0.030 40.734 40.800 -0.160 0.000 0.906 260 D HN 0.356 nan 8.370 nan 0.000 0.528 261 K N -0.218 120.133 120.400 -0.082 0.000 2.366 261 K HA 0.056 4.376 4.320 0.000 0.000 0.198 261 K C 1.332 177.894 176.600 -0.065 0.000 1.044 261 K CA 0.510 56.760 56.287 -0.062 0.000 0.973 261 K CB 0.143 32.617 32.500 -0.042 0.000 0.767 261 K HN 0.217 nan 8.250 nan 0.000 0.475 262 N N -0.764 117.887 118.700 -0.080 0.000 2.266 262 N HA 0.059 4.800 4.740 0.000 0.000 0.217 262 N C -0.338 175.114 175.510 -0.097 0.000 1.211 262 N CA 0.030 53.037 53.050 -0.071 0.000 0.881 262 N CB 0.686 39.143 38.487 -0.051 0.000 1.153 262 N HN -0.147 nan 8.380 nan 0.000 0.489 263 M N 0.799 120.309 119.600 -0.150 0.000 2.682 263 M HA -0.134 4.346 4.480 0.000 0.000 0.196 263 M C -1.083 175.107 176.300 -0.183 0.000 0.542 263 M CA 0.580 55.752 55.300 -0.214 0.000 0.593 263 M CB -2.542 29.946 32.600 -0.188 0.000 2.183 263 M HN -0.139 nan 8.290 nan 0.000 0.663 264 V N 1.145 120.980 119.914 -0.132 0.000 2.364 264 V HA 0.348 4.469 4.120 0.000 0.000 0.272 264 V C 0.595 176.675 176.094 -0.023 0.000 1.036 264 V CA -0.513 61.777 62.300 -0.016 0.000 0.880 264 V CB 0.704 32.552 31.823 0.042 0.000 0.991 264 V HN 0.214 nan 8.190 nan 0.000 0.460 265 F N 3.285 123.377 119.950 0.237 0.000 2.418 265 F HA 0.428 4.955 4.527 0.000 0.000 0.341 265 F C 0.665 176.730 175.800 0.441 0.000 1.120 265 F CA 0.161 58.355 58.000 0.323 0.000 1.232 265 F CB 0.841 40.055 39.000 0.357 0.000 1.175 265 F HN 0.477 nan 8.300 nan 0.000 0.569 266 E N 0.904 121.494 120.200 0.651 0.000 2.314 266 E HA 0.314 4.664 4.350 0.000 0.000 0.272 266 E C -1.076 175.889 176.600 0.608 0.000 0.884 266 E CA -0.922 55.820 56.400 0.569 0.000 0.753 266 E CB 1.512 31.479 29.700 0.446 0.000 1.213 266 E HN 0.614 nan 8.360 nan 0.000 0.432 267 S N 3.668 119.711 115.700 0.571 0.000 2.573 267 S HA -0.044 4.426 4.470 0.000 0.000 0.297 267 S C -0.466 174.397 174.600 0.438 0.000 1.280 267 S CA -0.426 58.069 58.200 0.490 0.000 1.061 267 S CB 0.347 63.788 63.200 0.403 0.000 0.812 267 S HN 0.556 nan 8.310 nan 0.000 0.500 268 W N 5.305 126.723 121.300 0.197 0.000 2.728 268 W HA 0.433 5.093 4.660 0.000 0.000 0.324 268 W C -1.831 174.715 176.519 0.046 0.000 1.012 268 W CA -1.173 56.216 57.345 0.075 0.000 1.279 268 W CB 0.745 30.220 29.460 0.025 0.000 1.289 268 W HN 0.725 nan 8.180 nan 0.000 0.418 269 L N 3.309 124.523 121.223 -0.014 0.000 2.469 269 L HA 0.546 4.887 4.340 0.000 0.000 0.253 269 L C 0.914 177.800 176.870 0.028 0.000 1.143 269 L CA -0.570 54.295 54.840 0.042 0.000 0.804 269 L CB 0.718 42.722 42.059 -0.093 0.000 1.214 269 L HN 0.130 nan 8.230 nan 0.000 0.476 270 T N 1.840 116.408 114.554 0.022 0.000 2.744 270 T HA 0.330 4.680 4.350 0.000 0.000 0.291 270 T C -2.424 172.108 174.700 -0.279 0.000 0.957 270 T CA -1.094 60.900 62.100 -0.177 0.000 1.002 270 T CB 1.137 70.102 68.868 0.162 0.000 0.919 270 T HN 0.342 nan 8.240 nan 0.000 0.468 271 P HA 0.223 nan 4.420 nan 0.000 0.277 271 P C -0.460 176.801 177.300 -0.065 0.000 1.240 271 P CA -0.515 62.453 63.100 -0.219 0.000 0.798 271 P CB 0.753 32.339 31.700 -0.191 0.000 0.979 272 D N 0.938 121.321 120.400 -0.028 0.000 2.440 272 D HA 0.138 4.778 4.640 0.000 0.000 0.269 272 D C 1.326 177.600 176.300 -0.044 0.000 1.249 272 D CA -0.534 53.453 54.000 -0.022 0.000 1.055 272 D CB -0.464 40.317 40.800 -0.031 0.000 1.104 272 D HN 0.280 nan 8.370 nan 0.000 0.561 273 A N -0.739 122.007 122.820 -0.122 0.000 2.070 273 A HA -0.158 4.162 4.320 0.000 0.000 0.220 273 A C 1.701 179.238 177.584 -0.078 0.000 1.159 273 A CA 1.256 53.212 52.037 -0.135 0.000 0.656 273 A CB -0.573 18.301 19.000 -0.210 0.000 0.800 273 A HN 0.558 nan 8.150 nan 0.000 0.453 274 K N -1.770 118.593 120.400 -0.061 0.000 2.372 274 K HA 0.327 4.648 4.320 0.000 0.000 0.200 274 K C 0.929 177.523 176.600 -0.009 0.000 1.022 274 K CA 0.422 56.690 56.287 -0.031 0.000 1.125 274 K CB 0.358 32.842 32.500 -0.026 0.000 0.855 274 K HN 0.564 nan 8.250 nan 0.000 0.524 275 G N 1.712 110.508 108.800 -0.006 0.000 2.175 275 G HA2 -0.188 3.772 3.960 0.000 0.000 0.244 275 G HA3 -0.188 3.772 3.960 0.000 0.000 0.244 275 G C -0.323 174.548 174.900 -0.048 0.000 0.982 275 G CA -0.136 44.958 45.100 -0.010 0.000 0.641 275 G HN 0.276 nan 8.290 nan 0.000 0.527 276 D N 0.001 120.380 120.400 -0.035 0.000 2.348 276 D HA 0.519 5.159 4.640 0.000 0.000 0.249 276 D C 0.879 177.121 176.300 -0.097 0.000 1.110 276 D CA -0.075 53.885 54.000 -0.068 0.000 0.967 276 D CB 0.763 41.544 40.800 -0.031 0.000 1.139 276 D HN 0.251 nan 8.370 nan 0.000 0.466 277 K N -0.085 120.217 120.400 -0.164 0.000 2.934 277 K HA 0.462 4.782 4.320 0.000 0.000 0.210 277 K C -0.201 176.237 176.600 -0.269 0.000 1.122 277 K CA -0.502 55.662 56.287 -0.205 0.000 1.033 277 K CB 1.257 33.605 32.500 -0.253 0.000 0.779 277 K HN 0.601 nan 8.250 nan 0.000 0.459 278 G N 0.957 109.636 108.800 -0.202 0.000 2.350 278 G HA2 -0.060 3.900 3.960 0.000 0.000 0.274 278 G HA3 -0.060 3.900 3.960 0.000 0.000 0.274 278 G C -1.861 172.896 174.900 -0.238 0.000 1.621 278 G CA -1.018 43.953 45.100 -0.215 0.000 0.935 278 G HN 0.057 nan 8.290 nan 0.000 0.694 279 Y N 2.899 123.090 120.300 -0.182 0.000 2.367 279 Y HA 0.692 5.242 4.550 0.000 0.000 0.342 279 Y C 0.837 176.583 175.900 -0.257 0.000 0.979 279 Y CA -0.609 57.387 58.100 -0.174 0.000 1.161 279 Y CB 1.369 39.791 38.460 -0.063 0.000 1.155 279 Y HN 0.443 nan 8.280 nan 0.000 0.503 280 M N 3.190 122.508 119.600 -0.470 0.000 2.578 280 M HA 0.428 4.908 4.480 0.000 0.000 0.321 280 M C -0.818 175.138 176.300 -0.573 0.000 1.182 280 M CA -0.811 54.072 55.300 -0.695 0.000 0.965 280 M CB 1.986 33.611 32.600 -1.625 0.000 1.694 280 M HN 0.582 nan 8.290 nan 0.000 0.461 281 Q N 1.643 121.189 119.800 -0.422 0.000 2.295 281 Q HA 0.350 4.690 4.340 0.000 0.000 0.259 281 Q C -0.990 174.870 176.000 -0.233 0.000 0.966 281 Q CA -0.289 55.249 55.803 -0.441 0.000 0.763 281 Q CB 1.730 30.192 28.738 -0.461 0.000 1.283 281 Q HN 0.904 nan 8.270 nan 0.000 0.445 282 T N 1.798 116.285 114.554 -0.112 0.000 2.932 282 T HA 0.355 4.705 4.350 0.000 0.000 0.312 282 T C -2.132 172.552 174.700 -0.025 0.000 1.071 282 T CA -0.921 61.200 62.100 0.036 0.000 1.128 282 T CB 0.557 69.501 68.868 0.125 0.000 0.984 282 T HN 0.394 nan 8.240 nan 0.000 0.549 283 P HA 0.441 nan 4.420 nan 0.000 0.285 283 P C -0.494 176.858 177.300 0.086 0.000 1.259 283 P CA -0.574 62.571 63.100 0.074 0.000 0.794 283 P CB 0.360 32.086 31.700 0.044 0.000 0.940 284 C N 1.250 120.658 119.300 0.180 0.000 3.318 284 C HA 0.669 5.129 4.460 0.000 0.000 0.322 284 C C -1.079 174.069 174.990 0.264 0.000 1.398 284 C CA -0.823 58.300 59.018 0.176 0.000 1.339 284 C CB 1.613 29.429 27.740 0.125 0.000 1.668 284 C HN 0.479 nan 8.230 nan 0.000 0.462 285 N N 0.679 119.463 118.700 0.141 0.000 2.240 285 N HA 0.638 5.378 4.740 0.000 0.000 0.302 285 N C -0.339 175.144 175.510 -0.045 0.000 1.106 285 N CA -0.118 52.926 53.050 -0.009 0.000 0.778 285 N CB 2.181 40.561 38.487 -0.178 0.000 1.431 285 N HN 1.039 nan 8.380 nan 0.000 0.479 286 T N -1.448 113.025 114.554 -0.135 0.000 2.813 286 T HA 0.364 4.714 4.350 0.000 0.000 0.297 286 T C -2.419 171.948 174.700 -0.555 0.000 1.036 286 T CA -1.028 60.757 62.100 -0.525 0.000 1.044 286 T CB 0.489 69.178 68.868 -0.297 0.000 0.993 286 T HN 0.167 nan 8.240 nan 0.000 0.535 287 P HA 0.171 nan 4.420 nan 0.000 0.271 287 P C -0.534 176.545 177.300 -0.367 0.000 1.244 287 P CA -0.598 62.296 63.100 -0.343 0.000 0.793 287 P CB 0.268 31.852 31.700 -0.194 0.000 0.984 288 W N 0.785 121.939 121.300 -0.244 0.000 2.137 288 W HA 0.302 4.962 4.660 0.000 0.000 0.344 288 W C 0.690 177.001 176.519 -0.345 0.000 1.286 288 W CA 0.326 57.491 57.345 -0.299 0.000 1.240 288 W CB 0.049 29.356 29.460 -0.254 0.000 1.141 288 W HN 0.115 nan 8.180 nan 0.000 0.579 289 R N 1.098 121.418 120.500 -0.299 0.000 2.494 289 R HA 0.536 4.876 4.340 0.000 0.000 0.305 289 R C -0.362 175.750 176.300 -0.313 0.000 0.959 289 R CA -0.659 55.206 56.100 -0.391 0.000 0.864 289 R CB 1.417 31.259 30.300 -0.764 0.000 1.159 289 R HN 0.412 nan 8.270 nan 0.000 0.446 290 T N -0.213 114.269 114.554 -0.119 0.000 2.863 290 T HA 0.712 5.062 4.350 0.000 0.000 0.285 290 T C -0.164 174.553 174.700 0.029 0.000 1.009 290 T CA -0.782 61.302 62.100 -0.027 0.000 0.989 290 T CB 1.040 69.872 68.868 -0.060 0.000 1.004 290 T HN 0.337 nan 8.240 nan 0.000 0.455 291 I N 2.962 123.604 120.570 0.121 0.000 2.411 291 I HA 0.429 4.599 4.170 0.000 0.000 0.284 291 I C -0.520 175.644 176.117 0.078 0.000 1.012 291 I CA -0.738 60.641 61.300 0.131 0.000 1.119 291 I CB 1.365 39.543 38.000 0.297 0.000 1.261 291 I HN 0.577 nan 8.210 nan 0.000 0.448 292 I N 6.957 127.533 120.570 0.011 0.000 2.354 292 I HA 0.556 4.727 4.170 0.000 0.000 0.292 292 I C -0.547 175.540 176.117 -0.050 0.000 0.989 292 I CA -0.820 60.462 61.300 -0.029 0.000 1.188 292 I CB 1.869 39.830 38.000 -0.065 0.000 1.342 292 I HN 0.293 nan 8.210 nan 0.000 0.457 293 V N 5.427 125.284 119.914 -0.095 0.000 2.971 293 V HA 0.812 4.932 4.120 0.000 0.000 0.309 293 V C -0.996 174.854 176.094 -0.408 0.000 1.130 293 V CA 0.012 62.178 62.300 -0.222 0.000 0.964 293 V CB 2.420 34.099 31.823 -0.239 0.000 1.029 293 V HN 0.822 nan 8.190 nan 0.000 0.427 294 S N 2.333 117.749 115.700 -0.473 0.000 2.578 294 S HA 0.390 4.860 4.470 0.000 0.000 0.272 294 S C -0.610 173.899 174.600 -0.151 0.000 1.145 294 S CA 0.174 58.130 58.200 -0.406 0.000 0.835 294 S CB 1.809 64.945 63.200 -0.106 0.000 1.104 294 S HN 1.130 nan 8.310 nan 0.000 0.458 295 D N 1.008 121.470 120.400 0.105 0.000 2.340 295 D HA 0.180 4.821 4.640 0.000 0.000 0.220 295 D C 0.000 176.450 176.300 0.250 0.000 1.039 295 D CA 0.229 54.371 54.000 0.238 0.000 0.866 295 D CB 0.081 41.062 40.800 0.301 0.000 0.913 295 D HN 0.317 nan 8.370 nan 0.000 0.523 296 D N -0.217 120.271 120.400 0.147 0.000 2.492 296 D HA 0.457 5.097 4.640 0.000 0.000 0.248 296 D C 0.861 177.056 176.300 -0.174 0.000 1.101 296 D CA -0.745 53.272 54.000 0.027 0.000 0.840 296 D CB 1.881 42.701 40.800 0.034 0.000 1.209 296 D HN -0.063 nan 8.370 nan 0.000 0.524 297 A N 4.596 127.104 122.820 -0.520 0.000 1.972 297 A HA -0.158 4.162 4.320 0.000 0.000 0.219 297 A C 1.984 179.394 177.584 -0.289 0.000 1.169 297 A CA 1.087 52.646 52.037 -0.797 0.000 0.635 297 A CB -0.201 18.100 19.000 -1.166 0.000 0.810 297 A HN 0.669 nan 8.150 nan 0.000 0.446 298 R N -0.288 120.079 120.500 -0.222 0.000 2.120 298 R HA -0.102 4.239 4.340 0.000 0.000 0.234 298 R C 1.343 177.467 176.300 -0.293 0.000 1.123 298 R CA 1.361 57.334 56.100 -0.212 0.000 0.975 298 R CB -0.292 29.964 30.300 -0.074 0.000 0.866 298 R HN 0.479 nan 8.270 nan 0.000 0.446 299 N N 0.455 119.044 118.700 -0.185 0.000 2.459 299 N HA -0.067 4.673 4.740 0.000 0.000 0.181 299 N C 1.527 176.916 175.510 -0.202 0.000 1.046 299 N CA 0.741 53.696 53.050 -0.158 0.000 0.904 299 N CB 0.013 38.463 38.487 -0.062 0.000 0.964 299 N HN 0.166 nan 8.380 nan 0.000 0.444 300 I N 0.819 121.266 120.570 -0.206 0.000 2.252 300 I HA -0.159 4.011 4.170 0.000 0.000 0.245 300 I C 2.075 177.987 176.117 -0.342 0.000 1.102 300 I CA 0.748 61.938 61.300 -0.184 0.000 1.385 300 I CB -1.021 36.954 38.000 -0.042 0.000 1.064 300 I HN 0.113 nan 8.210 nan 0.000 0.414 301 L N 0.780 121.651 121.223 -0.586 0.000 2.127 301 L HA -0.167 4.173 4.340 0.000 0.000 0.211 301 L C 2.597 178.931 176.870 -0.893 0.000 1.089 301 L CA 1.286 55.567 54.840 -0.932 0.000 0.757 301 L CB -0.658 40.539 42.059 -1.437 0.000 0.899 301 L HN 0.202 nan 8.230 nan 0.000 0.434 302 A N -1.203 121.224 122.820 -0.655 0.000 2.123 302 A HA -0.019 4.301 4.320 0.000 0.000 0.214 302 A C 1.456 178.951 177.584 -0.149 0.000 1.152 302 A CA 0.189 52.075 52.037 -0.251 0.000 0.728 302 A CB -0.158 18.805 19.000 -0.063 0.000 0.814 302 A HN 0.268 nan 8.150 nan 0.000 0.464 303 S N 0.193 115.777 115.700 -0.193 0.000 2.549 303 S HA 0.213 4.683 4.470 0.000 0.000 0.286 303 S C 0.735 175.249 174.600 -0.144 0.000 1.314 303 S CA -0.287 57.822 58.200 -0.152 0.000 1.062 303 S CB 0.152 63.254 63.200 -0.164 0.000 0.865 303 S HN 0.395 nan 8.310 nan 0.000 0.498 304 R N 4.276 124.695 120.500 -0.135 0.000 2.629 304 R HA 0.289 4.629 4.340 0.000 0.000 0.386 304 R C 1.322 177.516 176.300 -0.177 0.000 1.071 304 R CA -0.149 55.886 56.100 -0.108 0.000 1.104 304 R CB -0.584 29.684 30.300 -0.054 0.000 1.370 304 R HN 0.681 nan 8.270 nan 0.000 0.574 305 I N 0.572 120.938 120.570 -0.339 0.000 2.151 305 I HA -0.337 3.834 4.170 0.000 0.000 0.243 305 I C 1.737 177.621 176.117 -0.388 0.000 1.080 305 I CA 1.770 62.711 61.300 -0.599 0.000 1.339 305 I CB -0.401 37.208 38.000 -0.652 0.000 1.039 305 I HN 0.102 nan 8.210 nan 0.000 0.409 306 T N 1.513 115.932 114.554 -0.225 0.000 2.580 306 T HA -0.207 4.144 4.350 0.000 0.000 0.265 306 T C 1.929 176.555 174.700 -0.123 0.000 1.063 306 T CA 1.550 63.559 62.100 -0.152 0.000 1.170 306 T CB -0.566 68.274 68.868 -0.048 0.000 0.863 306 T HN 0.242 nan 8.240 nan 0.000 0.418 307 L N 0.857 122.057 121.223 -0.039 0.000 2.083 307 L HA -0.111 4.229 4.340 0.000 0.000 0.209 307 L C 2.416 179.290 176.870 0.007 0.000 1.083 307 L CA 1.322 56.190 54.840 0.046 0.000 0.752 307 L CB -0.729 41.459 42.059 0.214 0.000 0.899 307 L HN 0.346 nan 8.230 nan 0.000 0.433 308 N N -0.182 118.526 118.700 0.012 0.000 2.223 308 N HA -0.143 4.597 4.740 0.000 0.000 0.185 308 N C 1.560 176.938 175.510 -0.221 0.000 1.016 308 N CA 0.767 53.820 53.050 0.004 0.000 0.863 308 N CB -0.030 38.517 38.487 0.101 0.000 0.983 308 N HN 0.297 nan 8.380 nan 0.000 0.429 309 L N 0.138 121.142 121.223 -0.365 0.000 2.591 309 L HA 0.101 4.441 4.340 0.000 0.000 0.228 309 L C 0.364 177.007 176.870 -0.378 0.000 1.133 309 L CA 0.033 54.492 54.840 -0.636 0.000 0.880 309 L CB -0.226 41.220 42.059 -1.021 0.000 1.033 309 L HN 0.174 nan 8.230 nan 0.000 0.450 310 N N 0.580 119.131 118.700 -0.250 0.000 2.493 310 N HA 0.107 4.847 4.740 0.000 0.000 0.275 310 N C -0.081 175.300 175.510 -0.214 0.000 1.186 310 N CA -0.472 52.480 53.050 -0.164 0.000 0.978 310 N CB 1.021 39.426 38.487 -0.136 0.000 1.184 310 N HN -0.004 nan 8.380 nan 0.000 0.487 311 E N 1.673 121.785 120.200 -0.146 0.000 2.414 311 E HA 0.133 4.483 4.350 0.000 0.000 0.263 311 E C -1.988 174.442 176.600 -0.284 0.000 1.000 311 E CA -1.339 54.954 56.400 -0.178 0.000 0.914 311 E CB -0.094 29.537 29.700 -0.115 0.000 0.948 311 E HN 0.292 nan 8.360 nan 0.000 0.444 312 P HA -0.073 nan 4.420 nan 0.000 0.270 312 P C 0.090 177.212 177.300 -0.297 0.000 1.227 312 P CA -0.318 62.562 63.100 -0.365 0.000 0.788 312 P CB 0.461 32.000 31.700 -0.268 0.000 0.926 313 C N 2.866 121.999 119.300 -0.277 0.000 2.437 313 C HA -0.033 4.427 4.460 0.000 0.000 0.399 313 C C 1.449 176.308 174.990 -0.218 0.000 1.478 313 C CA 0.544 59.419 59.018 -0.238 0.000 1.538 313 C CB -1.738 25.910 27.740 -0.153 0.000 2.506 313 C HN 0.483 nan 8.230 nan 0.000 0.603 314 K N 4.465 124.680 120.400 -0.308 0.000 2.372 314 K HA 0.276 4.597 4.320 0.000 0.000 0.200 314 K C -0.205 176.338 176.600 -0.095 0.000 1.022 314 K CA 0.274 56.423 56.287 -0.231 0.000 1.125 314 K CB 0.256 32.542 32.500 -0.356 0.000 0.855 314 K HN 0.688 nan 8.250 nan 0.000 0.524 315 I N 1.115 121.650 120.570 -0.059 0.000 2.337 315 I HA 0.131 4.302 4.170 0.000 0.000 0.285 315 I C 1.062 177.215 176.117 0.061 0.000 1.041 315 I CA -0.361 60.985 61.300 0.077 0.000 1.199 315 I CB 1.609 39.699 38.000 0.150 0.000 1.370 315 I HN 0.016 nan 8.210 nan 0.000 0.470 316 A N 4.709 127.576 122.820 0.078 0.000 1.933 316 A HA -0.170 4.150 4.320 0.000 0.000 0.218 316 A C 1.539 179.169 177.584 0.076 0.000 1.175 316 A CA 1.710 53.781 52.037 0.057 0.000 0.628 316 A CB -0.264 18.768 19.000 0.054 0.000 0.814 316 A HN 0.805 nan 8.150 nan 0.000 0.444 317 D N -0.927 119.563 120.400 0.149 0.000 2.427 317 D HA 0.434 5.074 4.640 0.000 0.000 0.224 317 D C 1.214 177.592 176.300 0.130 0.000 1.157 317 D CA 0.557 54.660 54.000 0.170 0.000 0.828 317 D CB -0.256 40.693 40.800 0.247 0.000 0.974 317 D HN 0.259 nan 8.370 nan 0.000 0.498 318 A N 1.272 124.078 122.820 -0.023 0.000 1.908 318 A HA -0.046 4.274 4.320 0.000 0.000 0.218 318 A C 2.386 179.711 177.584 -0.432 0.000 1.181 318 A CA 2.026 53.835 52.037 -0.381 0.000 0.627 318 A CB -0.890 17.946 19.000 -0.272 0.000 0.818 318 A HN 0.392 nan 8.150 nan 0.000 0.445 319 A N 0.189 122.906 122.820 -0.172 0.000 2.076 319 A HA -0.072 4.248 4.320 0.000 0.000 0.220 319 A C 2.335 179.888 177.584 -0.051 0.000 1.160 319 A CA 2.152 54.129 52.037 -0.100 0.000 0.653 319 A CB -0.827 18.148 19.000 -0.043 0.000 0.801 319 A HN 1.060 nan 8.150 nan 0.000 0.455 320 S N -1.583 114.123 115.700 0.010 0.000 2.527 320 S HA -0.029 4.441 4.470 0.000 0.000 0.222 320 S C 1.431 176.158 174.600 0.211 0.000 0.985 320 S CA 0.629 58.898 58.200 0.114 0.000 0.921 320 S CB -0.481 62.821 63.200 0.169 0.000 0.772 320 S HN 1.021 nan 8.310 nan 0.000 0.529 321 W N -0.074 121.247 121.300 0.035 0.000 2.576 321 W HA 0.454 5.114 4.660 0.000 0.000 0.236 321 W C -0.938 175.605 176.519 0.040 0.000 0.989 321 W CA -0.317 57.046 57.345 0.030 0.000 1.254 321 W CB 0.125 29.601 29.460 0.026 0.000 0.857 321 W HN -0.072 nan 8.180 nan 0.000 0.662 322 V N 4.877 124.488 119.914 -0.505 0.000 2.439 322 V HA 0.170 4.290 4.120 0.000 0.000 0.271 322 V C 0.055 176.088 176.094 -0.100 0.000 1.040 322 V CA 0.513 62.596 62.300 -0.363 0.000 1.002 322 V CB 0.140 31.690 31.823 -0.456 0.000 1.000 322 V HN -0.011 nan 8.190 nan 0.000 0.477 323 K N 5.419 125.784 120.400 -0.059 0.000 2.426 323 K HA 0.596 4.916 4.320 0.000 0.000 0.251 323 K C -2.859 173.656 176.600 -0.143 0.000 0.941 323 K CA -1.978 54.269 56.287 -0.067 0.000 0.808 323 K CB 1.906 34.383 32.500 -0.039 0.000 1.265 323 K HN 0.266 nan 8.250 nan 0.000 0.432 324 P HA 0.087 nan 4.420 nan 0.000 0.270 324 P C -1.008 176.192 177.300 -0.167 0.000 1.223 324 P CA -0.432 62.527 63.100 -0.235 0.000 0.785 324 P CB 0.531 32.095 31.700 -0.225 0.000 0.923 325 V N 1.788 121.611 119.914 -0.153 0.000 2.524 325 V HA 0.285 4.405 4.120 0.000 0.000 0.297 325 V C -0.090 176.026 176.094 0.036 0.000 1.035 325 V CA -0.631 61.628 62.300 -0.068 0.000 0.867 325 V CB 1.604 33.366 31.823 -0.102 0.000 1.004 325 V HN 0.410 nan 8.190 nan 0.000 0.426 326 K N 5.094 125.529 120.400 0.059 0.000 2.183 326 K HA 0.660 4.980 4.320 0.000 0.000 0.274 326 K C -1.269 175.597 176.600 0.443 0.000 1.009 326 K CA -0.439 55.944 56.287 0.161 0.000 0.888 326 K CB 1.170 33.603 32.500 -0.112 0.000 1.078 326 K HN 0.764 nan 8.250 nan 0.000 0.459 327 Y N 2.362 122.842 120.300 0.300 0.000 2.625 327 Y HA 0.585 5.135 4.550 0.000 0.000 0.338 327 Y C -0.808 175.172 175.900 0.132 0.000 1.123 327 Y CA -1.404 56.841 58.100 0.242 0.000 1.046 327 Y CB 0.938 39.452 38.460 0.091 0.000 1.299 327 Y HN 0.465 nan 8.280 nan 0.000 0.464 328 I N -0.288 120.291 120.570 0.015 0.000 3.436 328 I HA 1.124 5.294 4.170 0.000 0.000 0.300 328 I C -0.309 175.883 176.117 0.125 0.000 1.131 328 I CA -1.403 59.836 61.300 -0.102 0.000 1.001 328 I CB 2.293 40.225 38.000 -0.114 0.000 1.305 328 I HN 1.000 nan 8.210 nan 0.000 0.494 329 G N 0.270 109.173 108.800 0.172 0.000 2.632 329 G HA2 0.460 4.420 3.960 0.000 0.000 0.292 329 G HA3 0.460 4.420 3.960 0.000 0.000 0.292 329 G C -1.618 173.302 174.900 0.032 0.000 1.465 329 G CA -0.638 44.552 45.100 0.151 0.000 0.824 329 G HN 0.497 nan 8.290 nan 0.000 0.509 330 V N 1.333 121.045 119.914 -0.337 0.000 2.377 330 V HA 0.328 4.448 4.120 0.000 0.000 0.254 330 V C 0.334 176.371 176.094 -0.094 0.000 1.060 330 V CA 0.917 62.935 62.300 -0.469 0.000 1.068 330 V CB -0.066 31.402 31.823 -0.591 0.000 1.113 330 V HN 0.834 nan 8.190 nan 0.000 0.484 331 W N 3.939 125.119 121.300 -0.201 0.000 5.472 331 W HA 0.091 4.751 4.660 0.000 0.000 0.162 331 W C 1.677 178.159 176.519 -0.062 0.000 2.994 331 W CA -0.074 57.188 57.345 -0.139 0.000 1.939 331 W CB -0.431 29.016 29.460 -0.022 0.000 0.947 331 W HN 0.411 nan 8.180 nan 0.000 1.066 332 W N 2.680 123.820 121.300 -0.268 0.000 2.325 332 W HA -0.236 4.424 4.660 0.000 0.000 0.299 332 W C 1.342 177.570 176.519 -0.485 0.000 1.215 332 W CA 2.215 59.247 57.345 -0.522 0.000 1.244 332 W CB -0.209 29.155 29.460 -0.159 0.000 1.140 332 W HN -0.065 nan 8.180 nan 0.000 0.523 333 D N 0.420 120.665 120.400 -0.259 0.000 2.126 333 D HA -0.269 4.371 4.640 0.000 0.000 0.190 333 D C 1.907 177.850 176.300 -0.595 0.000 1.001 333 D CA 2.543 56.309 54.000 -0.389 0.000 0.841 333 D CB -0.727 39.889 40.800 -0.306 0.000 0.949 333 D HN 0.168 nan 8.370 nan 0.000 0.446 334 M N -0.356 118.748 119.600 -0.826 0.000 2.288 334 M HA -0.003 4.477 4.480 0.000 0.000 0.266 334 M C 1.947 177.679 176.300 -0.946 0.000 1.072 334 M CA 0.528 55.129 55.300 -1.165 0.000 1.132 334 M CB -0.117 31.051 32.600 -2.388 0.000 1.386 334 M HN 0.003 nan 8.290 nan 0.000 0.432 335 I N 0.273 120.303 120.570 -0.899 0.000 2.286 335 I HA -0.233 3.938 4.170 0.000 0.000 0.248 335 I C 2.355 178.109 176.117 -0.605 0.000 1.115 335 I CA 2.069 62.980 61.300 -0.648 0.000 1.392 335 I CB -1.914 35.495 38.000 -0.985 0.000 1.065 335 I HN 0.430 nan 8.210 nan 0.000 0.418 336 T N -2.143 111.896 114.554 -0.858 0.000 3.014 336 T HA 0.235 4.585 4.350 0.000 0.000 0.263 336 T C 1.597 176.050 174.700 -0.412 0.000 1.078 336 T CA 0.899 62.542 62.100 -0.763 0.000 1.135 336 T CB 0.266 68.539 68.868 -0.992 0.000 0.895 336 T HN 0.466 nan 8.240 nan 0.000 0.480 337 G N 1.383 109.952 108.800 -0.385 0.000 2.175 337 G HA2 -0.227 3.733 3.960 0.000 0.000 0.182 337 G HA3 -0.227 3.733 3.960 0.000 0.000 0.182 337 G C 0.655 175.414 174.900 -0.236 0.000 1.003 337 G CA 0.465 45.417 45.100 -0.247 0.000 0.666 337 G HN 0.640 nan 8.290 nan 0.000 0.506 338 K N 0.483 120.709 120.400 -0.291 0.000 2.155 338 K HA 0.290 4.610 4.320 0.000 0.000 0.203 338 K C 1.354 177.827 176.600 -0.212 0.000 1.052 338 K CA 1.520 57.670 56.287 -0.227 0.000 0.948 338 K CB -0.138 32.222 32.500 -0.234 0.000 0.728 338 K HN 0.603 nan 8.250 nan 0.000 0.448 339 G N -0.514 108.117 108.800 -0.282 0.000 2.816 339 G HA2 0.392 4.352 3.960 0.000 0.000 0.288 339 G HA3 0.392 4.352 3.960 0.000 0.000 0.288 339 G C -1.608 173.103 174.900 -0.316 0.000 1.334 339 G CA -0.680 44.258 45.100 -0.271 0.000 0.978 339 G HN 0.099 nan 8.290 nan 0.000 0.493 340 S N -1.378 114.176 115.700 -0.243 0.000 2.566 340 S HA 0.459 4.929 4.470 0.000 0.000 0.298 340 S C 0.285 174.783 174.600 -0.171 0.000 1.083 340 S CA -0.811 57.296 58.200 -0.154 0.000 0.978 340 S CB 0.949 64.149 63.200 -0.000 0.000 1.073 340 S HN 0.582 nan 8.310 nan 0.000 0.491 341 W N 2.006 123.217 121.300 -0.149 0.000 2.518 341 W HA 0.198 4.859 4.660 0.000 0.000 0.273 341 W C 1.274 177.770 176.519 -0.039 0.000 1.247 341 W CA 0.246 57.374 57.345 -0.363 0.000 1.288 341 W CB -0.620 28.256 29.460 -0.973 0.000 1.107 341 W HN 0.775 nan 8.180 nan 0.000 0.586 342 A N -0.033 122.980 122.820 0.322 0.000 2.407 342 A HA 0.033 4.353 4.320 0.000 0.000 0.248 342 A C 0.294 177.699 177.584 -0.299 0.000 1.082 342 A CA -0.115 52.030 52.037 0.179 0.000 0.785 342 A CB 0.344 19.492 19.000 0.246 0.000 1.020 342 A HN 0.331 nan 8.150 nan 0.000 0.489 343 Y N 1.593 121.353 120.300 -0.899 0.000 2.365 343 Y HA 0.181 4.731 4.550 0.000 0.000 0.293 343 Y C 1.179 176.819 175.900 -0.434 0.000 1.119 343 Y CA 1.821 59.213 58.100 -1.180 0.000 1.203 343 Y CB 0.290 37.661 38.460 -1.816 0.000 1.026 343 Y HN 0.667 nan 8.280 nan 0.000 0.549 344 T N -0.985 113.521 114.554 -0.080 0.000 2.896 344 T HA 0.278 4.628 4.350 0.000 0.000 0.297 344 T C -0.657 174.069 174.700 0.043 0.000 1.108 344 T CA -0.655 61.440 62.100 -0.008 0.000 1.004 344 T CB 1.443 70.424 68.868 0.188 0.000 1.159 344 T HN 0.062 nan 8.240 nan 0.000 0.499 345 D N 0.663 121.073 120.400 0.016 0.000 2.433 345 D HA 0.108 4.748 4.640 0.000 0.000 0.211 345 D C 1.642 177.961 176.300 0.032 0.000 1.114 345 D CA 0.138 54.157 54.000 0.030 0.000 0.837 345 D CB 0.549 41.353 40.800 0.007 0.000 0.984 345 D HN 0.833 nan 8.370 nan 0.000 0.505 346 E N 0.260 120.480 120.200 0.033 0.000 2.435 346 E HA -0.005 4.346 4.350 0.000 0.000 0.195 346 E C 0.302 176.913 176.600 0.018 0.000 1.029 346 E CA 0.291 56.704 56.400 0.022 0.000 0.865 346 E CB 0.256 29.966 29.700 0.017 0.000 0.833 346 E HN 0.192 nan 8.360 nan 0.000 0.510 347 L N 2.027 123.266 121.223 0.027 0.000 2.309 347 L HA 0.227 4.567 4.340 0.000 0.000 0.282 347 L C 1.389 178.264 176.870 0.009 0.000 1.036 347 L CA -0.408 54.436 54.840 0.006 0.000 0.806 347 L CB 1.737 43.789 42.059 -0.012 0.000 1.220 347 L HN 0.037 nan 8.230 nan 0.000 0.429 348 T N -2.511 112.039 114.554 -0.006 0.000 3.055 348 T HA 0.020 4.370 4.350 0.000 0.000 0.265 348 T C 0.643 175.334 174.700 -0.014 0.000 1.111 348 T CA 0.576 62.672 62.100 -0.007 0.000 1.118 348 T CB -0.028 68.832 68.868 -0.013 0.000 0.909 348 T HN 0.663 nan 8.240 nan 0.000 0.501 349 S N -0.264 115.420 115.700 -0.026 0.000 2.595 349 S HA 0.607 5.077 4.470 0.000 0.000 0.270 349 S C -1.164 173.398 174.600 -0.062 0.000 1.145 349 S CA -0.474 57.701 58.200 -0.041 0.000 0.825 349 S CB 1.504 64.671 63.200 -0.055 0.000 1.107 349 S HN 0.971 nan 8.310 nan 0.000 0.461 350 V N -1.210 118.654 119.914 -0.084 0.000 3.001 350 V HA 0.850 4.971 4.120 0.000 0.000 0.314 350 V C -1.210 174.796 176.094 -0.147 0.000 1.099 350 V CA -0.938 61.286 62.300 -0.127 0.000 0.989 350 V CB 1.799 33.559 31.823 -0.104 0.000 1.040 350 V HN 1.033 nan 8.190 nan 0.000 0.434 351 K N 3.171 123.477 120.400 -0.157 0.000 2.604 351 K HA 0.547 4.867 4.320 0.000 0.000 0.247 351 K C -1.155 175.359 176.600 -0.143 0.000 0.956 351 K CA -0.590 55.619 56.287 -0.130 0.000 0.896 351 K CB 1.973 34.433 32.500 -0.067 0.000 1.131 351 K HN 0.699 nan 8.250 nan 0.000 0.440 352 L N 1.335 122.412 121.223 -0.243 0.000 2.525 352 L HA 0.014 4.354 4.340 0.000 0.000 0.278 352 L C 1.453 178.327 176.870 0.006 0.000 1.218 352 L CA 0.881 55.588 54.840 -0.221 0.000 0.878 352 L CB -0.044 41.663 42.059 -0.587 0.000 1.127 352 L HN 1.065 nan 8.230 nan 0.000 0.492 353 G N 1.621 110.430 108.800 0.016 0.000 2.205 353 G HA2 -0.266 3.694 3.960 0.000 0.000 0.261 353 G HA3 -0.266 3.694 3.960 0.000 0.000 0.261 353 G C 0.726 175.637 174.900 0.018 0.000 0.980 353 G CA 0.593 45.725 45.100 0.054 0.000 0.632 353 G HN 0.738 nan 8.290 nan 0.000 0.533 354 E N -0.807 119.381 120.200 -0.019 0.000 2.419 354 E HA 0.136 4.486 4.350 0.000 0.000 0.197 354 E C 0.587 177.136 176.600 -0.085 0.000 0.920 354 E CA 0.383 56.760 56.400 -0.039 0.000 1.085 354 E CB 0.328 30.007 29.700 -0.035 0.000 1.084 354 E HN 0.258 nan 8.360 nan 0.000 0.490 355 T N 2.525 116.988 114.554 -0.152 0.000 2.822 355 T HA -0.053 4.297 4.350 0.000 0.000 0.288 355 T C -0.330 174.222 174.700 -0.246 0.000 0.991 355 T CA 0.622 62.560 62.100 -0.269 0.000 1.176 355 T CB 0.163 68.745 68.868 -0.476 0.000 0.951 355 T HN 0.017 nan 8.240 nan 0.000 0.526 356 D N 2.527 122.822 120.400 -0.176 0.000 2.499 356 D HA 0.162 4.803 4.640 0.000 0.000 0.225 356 D C 0.521 176.793 176.300 -0.047 0.000 1.124 356 D CA -0.540 53.416 54.000 -0.073 0.000 0.938 356 D CB -0.001 40.785 40.800 -0.022 0.000 1.014 356 D HN 0.565 nan 8.370 nan 0.000 0.517 357 Y N 1.230 121.523 120.300 -0.012 0.000 2.315 357 Y HA -0.249 4.301 4.550 0.000 0.000 0.288 357 Y C 2.643 178.532 175.900 -0.019 0.000 1.154 357 Y CA 1.416 59.496 58.100 -0.032 0.000 1.229 357 Y CB -0.019 38.367 38.460 -0.124 0.000 0.980 357 Y HN 0.414 nan 8.280 nan 0.000 0.540 358 S N -0.370 115.410 115.700 0.132 0.000 2.537 358 S HA -0.110 4.360 4.470 0.000 0.000 0.240 358 S C 1.330 176.002 174.600 0.120 0.000 0.981 358 S CA 0.769 59.040 58.200 0.118 0.000 0.948 358 S CB -0.149 63.106 63.200 0.092 0.000 0.759 358 S HN 0.285 nan 8.310 nan 0.000 0.531 359 K N 1.867 122.328 120.400 0.100 0.000 2.373 359 K HA 0.165 4.485 4.320 0.000 0.000 0.202 359 K C 0.643 177.299 176.600 0.093 0.000 1.025 359 K CA 0.322 56.655 56.287 0.077 0.000 1.115 359 K CB 0.563 33.085 32.500 0.037 0.000 0.858 359 K HN 0.679 nan 8.250 nan 0.000 0.525 360 T N -1.269 113.381 114.554 0.161 0.000 2.944 360 T HA 0.339 4.689 4.350 0.000 0.000 0.284 360 T C -0.113 174.703 174.700 0.194 0.000 1.010 360 T CA -0.822 61.382 62.100 0.173 0.000 1.025 360 T CB 2.226 71.233 68.868 0.231 0.000 1.079 360 T HN -0.072 nan 8.240 nan 0.000 0.516 361 K N 2.045 122.504 120.400 0.099 0.000 2.248 361 K HA 0.384 4.704 4.320 0.000 0.000 0.281 361 K C -2.600 173.948 176.600 -0.088 0.000 1.054 361 K CA -2.131 54.171 56.287 0.025 0.000 0.903 361 K CB 0.278 32.780 32.500 0.004 0.000 1.077 361 K HN 0.318 nan 8.250 nan 0.000 0.474 362 P HA -0.051 nan 4.420 nan 0.000 0.265 362 P C -0.520 176.614 177.300 -0.277 0.000 1.187 362 P CA 0.069 62.874 63.100 -0.492 0.000 0.766 362 P CB 0.459 31.904 31.700 -0.426 0.000 0.820 363 N N 2.097 120.626 118.700 -0.284 0.000 2.461 363 N HA 0.022 4.762 4.740 0.000 0.000 0.188 363 N C 1.274 176.714 175.510 -0.118 0.000 1.134 363 N CA 0.715 53.674 53.050 -0.152 0.000 0.878 363 N CB -0.681 37.737 38.487 -0.116 0.000 0.972 363 N HN 0.597 nan 8.380 nan 0.000 0.456 364 G N 0.105 108.825 108.800 -0.135 0.000 2.212 364 G HA2 -0.358 3.602 3.960 0.000 0.000 0.266 364 G HA3 -0.358 3.602 3.960 0.000 0.000 0.266 364 G C 0.765 175.618 174.900 -0.079 0.000 0.978 364 G CA 0.655 45.700 45.100 -0.093 0.000 0.632 364 G HN 0.502 nan 8.290 nan 0.000 0.537 365 K N -0.338 120.015 120.400 -0.079 0.000 2.413 365 K HA 0.146 4.467 4.320 0.000 0.000 0.204 365 K C 0.291 176.855 176.600 -0.060 0.000 1.041 365 K CA -0.317 55.925 56.287 -0.074 0.000 1.082 365 K CB 0.477 32.933 32.500 -0.073 0.000 0.871 365 K HN 0.437 nan 8.250 nan 0.000 0.535 366 H N 0.551 119.522 119.070 -0.165 0.000 2.911 366 H HA 0.169 4.726 4.556 0.000 0.000 0.273 366 H C 0.543 175.799 175.328 -0.121 0.000 1.157 366 H CA -0.150 55.800 56.048 -0.163 0.000 1.402 366 H CB 0.622 30.266 29.762 -0.197 0.000 1.463 366 H HN -0.084 nan 8.280 nan 0.000 0.475 367 S N 3.405 118.869 115.700 -0.393 0.000 2.423 367 S HA -0.052 4.418 4.470 0.000 0.000 0.231 367 S C 1.490 175.848 174.600 -0.404 0.000 1.014 367 S CA 0.763 58.752 58.200 -0.351 0.000 0.965 367 S CB 0.076 63.079 63.200 -0.329 0.000 0.785 367 S HN 0.761 nan 8.310 nan 0.000 0.495 368 A N 3.675 126.099 122.820 -0.660 0.000 3.074 368 A HA 0.196 4.516 4.320 0.000 0.000 0.251 368 A C 0.453 178.007 177.584 -0.050 0.000 1.695 368 A CA -0.635 51.213 52.037 -0.316 0.000 1.343 368 A CB -0.886 18.001 19.000 -0.189 0.000 1.078 368 A HN 0.625 nan 8.150 nan 0.000 0.644 369 N N -1.155 117.528 118.700 -0.027 0.000 2.319 369 N HA 0.190 4.930 4.740 0.000 0.000 0.305 369 N C 0.365 175.915 175.510 0.068 0.000 1.103 369 N CA -0.235 52.883 53.050 0.113 0.000 0.815 369 N CB 1.016 39.544 38.487 0.068 0.000 1.288 369 N HN -0.039 nan 8.380 nan 0.000 0.493 370 T N 1.243 115.817 114.554 0.033 0.000 2.665 370 T HA -0.214 4.136 4.350 0.000 0.000 0.268 370 T C 1.940 176.589 174.700 -0.085 0.000 1.035 370 T CA 2.350 64.400 62.100 -0.084 0.000 1.151 370 T CB -0.471 68.337 68.868 -0.100 0.000 0.862 370 T HN 0.766 nan 8.240 nan 0.000 0.438 371 A N 1.642 124.431 122.820 -0.052 0.000 1.902 371 A HA -0.153 4.167 4.320 0.000 0.000 0.217 371 A C 2.213 179.782 177.584 -0.024 0.000 1.181 371 A CA 2.008 54.008 52.037 -0.061 0.000 0.623 371 A CB -0.797 18.182 19.000 -0.034 0.000 0.818 371 A HN 0.489 nan 8.150 nan 0.000 0.443 372 N N -0.049 118.657 118.700 0.010 0.000 2.142 372 N HA -0.113 4.627 4.740 0.000 0.000 0.186 372 N C 1.497 177.092 175.510 0.140 0.000 1.023 372 N CA 1.701 54.796 53.050 0.075 0.000 0.852 372 N CB -0.333 38.176 38.487 0.036 0.000 0.998 372 N HN 0.151 nan 8.380 nan 0.000 0.424 373 V N 1.095 121.036 119.914 0.046 0.000 2.287 373 V HA -0.229 3.891 4.120 0.000 0.000 0.248 373 V C 2.184 178.339 176.094 0.101 0.000 1.053 373 V CA 1.644 63.977 62.300 0.056 0.000 1.027 373 V CB -0.506 31.346 31.823 0.048 0.000 0.646 373 V HN 0.361 nan 8.190 nan 0.000 0.447 374 K N -0.174 120.208 120.400 -0.031 0.000 2.113 374 K HA -0.207 4.113 4.320 0.000 0.000 0.208 374 K C 2.343 178.986 176.600 0.072 0.000 1.047 374 K CA 1.602 57.810 56.287 -0.132 0.000 0.928 374 K CB -0.275 31.902 32.500 -0.538 0.000 0.716 374 K HN 0.443 nan 8.250 nan 0.000 0.446 375 R N -0.466 120.095 120.500 0.103 0.000 2.092 375 R HA -0.121 4.219 4.340 0.000 0.000 0.231 375 R C 2.071 178.481 176.300 0.182 0.000 1.119 375 R CA 1.332 57.509 56.100 0.128 0.000 0.970 375 R CB -0.268 30.069 30.300 0.063 0.000 0.864 375 R HN 0.246 nan 8.270 nan 0.000 0.440 376 Y N 0.738 121.087 120.300 0.081 0.000 2.263 376 Y HA -0.079 4.471 4.550 0.000 0.000 0.292 376 Y C 2.129 178.133 175.900 0.172 0.000 1.130 376 Y CA 0.802 58.969 58.100 0.112 0.000 1.179 376 Y CB -0.185 38.317 38.460 0.069 0.000 0.998 376 Y HN -0.021 nan 8.280 nan 0.000 0.532 377 I N -0.283 120.488 120.570 0.335 0.000 2.226 377 I HA -0.315 3.855 4.170 0.000 0.000 0.245 377 I C 1.855 178.129 176.117 0.263 0.000 1.100 377 I CA 1.381 62.858 61.300 0.295 0.000 1.374 377 I CB -0.352 37.863 38.000 0.357 0.000 1.057 377 I HN 0.180 nan 8.210 nan 0.000 0.413 378 D N 0.771 121.347 120.400 0.293 0.000 2.106 378 D HA -0.258 4.382 4.640 0.000 0.000 0.191 378 D C 1.949 178.348 176.300 0.165 0.000 0.997 378 D CA 1.564 55.691 54.000 0.212 0.000 0.834 378 D CB -0.506 40.420 40.800 0.210 0.000 0.956 378 D HN 0.266 nan 8.370 nan 0.000 0.448 379 F N 1.364 121.352 119.950 0.063 0.000 2.146 379 F HA -0.100 4.427 4.527 0.000 0.000 0.298 379 F C 2.244 178.133 175.800 0.149 0.000 1.096 379 F CA 1.417 59.470 58.000 0.088 0.000 1.275 379 F CB -0.216 38.789 39.000 0.007 0.000 1.008 379 F HN -0.067 nan 8.300 nan 0.000 0.480 380 A N 0.339 123.291 122.820 0.220 0.000 1.883 380 A HA -0.116 4.204 4.320 0.000 0.000 0.217 380 A C 2.393 180.070 177.584 0.154 0.000 1.186 380 A CA 1.931 54.075 52.037 0.178 0.000 0.624 380 A CB -1.558 17.559 19.000 0.196 0.000 0.822 380 A HN 0.478 nan 8.150 nan 0.000 0.444 381 A N -0.345 122.515 122.820 0.066 0.000 1.930 381 A HA 0.238 4.558 4.320 0.000 0.000 0.217 381 A C 2.469 179.990 177.584 -0.104 0.000 1.175 381 A CA 1.821 53.855 52.037 -0.004 0.000 0.627 381 A CB -0.944 18.040 19.000 -0.027 0.000 0.815 381 A HN 1.080 nan 8.150 nan 0.000 0.443 382 A N -1.262 121.420 122.820 -0.229 0.000 1.972 382 A HA -0.160 4.160 4.320 0.000 0.000 0.219 382 A C 1.674 178.888 177.584 -0.616 0.000 1.169 382 A CA 1.505 53.254 52.037 -0.480 0.000 0.635 382 A CB -0.611 17.977 19.000 -0.687 0.000 0.810 382 A HN 0.658 nan 8.150 nan 0.000 0.446 383 H N -2.002 117.011 119.070 -0.096 0.000 2.581 383 H HA 0.334 4.890 4.556 0.000 0.000 0.275 383 H C 1.322 176.612 175.328 -0.065 0.000 1.126 383 H CA 0.348 56.367 56.048 -0.049 0.000 1.097 383 H CB 0.043 29.805 29.762 0.000 0.000 1.626 383 H HN 0.609 nan 8.280 nan 0.000 0.565 384 G N 1.113 109.920 108.800 0.012 0.000 2.136 384 G HA2 -0.274 3.686 3.960 0.000 0.000 0.242 384 G HA3 -0.274 3.686 3.960 0.000 0.000 0.242 384 G C -0.080 174.730 174.900 -0.149 0.000 0.989 384 G CA -0.249 44.791 45.100 -0.101 0.000 0.682 384 G HN 0.239 nan 8.290 nan 0.000 0.522 385 F N 0.525 120.447 119.950 -0.047 0.000 2.406 385 F HA 0.360 4.887 4.527 0.000 0.000 0.327 385 F C 1.621 177.420 175.800 -0.003 0.000 1.153 385 F CA 0.024 58.014 58.000 -0.016 0.000 1.218 385 F CB 0.636 39.668 39.000 0.053 0.000 1.215 385 F HN -0.023 nan 8.300 nan 0.000 0.570 386 D N 0.776 121.288 120.400 0.187 0.000 2.216 386 D HA 0.164 4.804 4.640 0.000 0.000 0.208 386 D C 0.339 176.711 176.300 0.121 0.000 0.960 386 D CA 0.851 54.910 54.000 0.098 0.000 0.861 386 D CB 0.271 41.094 40.800 0.039 0.000 0.985 386 D HN 0.408 nan 8.370 nan 0.000 0.493 387 A N 0.068 123.004 122.820 0.194 0.000 2.594 387 A HA 0.577 4.897 4.320 0.000 0.000 0.291 387 A C -1.371 176.346 177.584 0.221 0.000 1.105 387 A CA -0.541 51.588 52.037 0.153 0.000 0.694 387 A CB 2.008 21.051 19.000 0.072 0.000 1.291 387 A HN -0.097 nan 8.150 nan 0.000 0.410 388 V N 1.404 121.420 119.914 0.170 0.000 2.531 388 V HA 0.470 4.590 4.120 0.000 0.000 0.301 388 V C -0.680 175.509 176.094 0.158 0.000 1.034 388 V CA -0.457 61.960 62.300 0.196 0.000 0.865 388 V CB 1.344 33.275 31.823 0.180 0.000 0.995 388 V HN 0.891 nan 8.190 nan 0.000 0.424 389 L N 6.885 128.226 121.223 0.197 0.000 2.326 389 L HA 0.713 5.054 4.340 0.000 0.000 0.278 389 L C -0.487 176.431 176.870 0.080 0.000 1.092 389 L CA 0.401 55.317 54.840 0.127 0.000 0.810 389 L CB 1.524 43.676 42.059 0.156 0.000 1.153 389 L HN 0.444 nan 8.230 nan 0.000 0.439 390 V N 4.710 124.675 119.914 0.084 0.000 2.483 390 V HA 0.489 4.609 4.120 0.000 0.000 0.297 390 V C -0.376 175.780 176.094 0.103 0.000 1.027 390 V CA -0.726 61.608 62.300 0.056 0.000 0.855 390 V CB 1.464 33.369 31.823 0.137 0.000 0.995 390 V HN 0.807 nan 8.190 nan 0.000 0.424 391 E N 2.494 122.702 120.200 0.013 0.000 2.202 391 E HA 0.618 4.968 4.350 0.000 0.000 0.272 391 E C 0.809 177.391 176.600 -0.030 0.000 0.951 391 E CA -0.102 56.336 56.400 0.064 0.000 0.813 391 E CB 1.882 31.569 29.700 -0.021 0.000 1.151 391 E HN 1.048 nan 8.360 nan 0.000 0.398 392 G N 2.242 110.973 108.800 -0.114 0.000 2.132 392 G HA2 -0.197 3.763 3.960 0.000 0.000 0.234 392 G HA3 -0.197 3.763 3.960 0.000 0.000 0.234 392 G C 0.444 175.421 174.900 0.129 0.000 0.989 392 G CA 0.324 45.197 45.100 -0.380 0.000 0.676 392 G HN 0.750 nan 8.290 nan 0.000 0.522 393 W N 1.283 122.516 121.300 -0.112 0.000 2.770 393 W HA 0.211 4.871 4.660 0.000 0.000 0.256 393 W C 0.291 176.633 176.519 -0.294 0.000 1.291 393 W CA 0.765 57.865 57.345 -0.409 0.000 1.396 393 W CB -0.621 28.119 29.460 -1.200 0.000 1.114 393 W HN 0.456 nan 8.180 nan 0.000 0.637 394 N N 1.481 119.508 118.700 -1.122 0.000 2.384 394 N HA 0.132 4.872 4.740 0.000 0.000 0.301 394 N C -0.707 174.011 175.510 -1.320 0.000 1.133 394 N CA -0.663 51.487 53.050 -1.500 0.000 0.853 394 N CB 1.199 38.312 38.487 -2.291 0.000 1.241 394 N HN 0.028 nan 8.380 nan 0.000 0.502 395 E N -0.441 119.034 120.200 -1.208 0.000 2.529 395 E HA 0.246 4.597 4.350 0.000 0.000 0.259 395 E C 0.547 176.837 176.600 -0.517 0.000 0.966 395 E CA 1.065 56.839 56.400 -1.044 0.000 0.937 395 E CB 0.114 29.518 29.700 -0.494 0.000 0.923 395 E HN 0.931 nan 8.360 nan 0.000 0.468 396 G N 2.676 111.342 108.800 -0.224 0.000 2.227 396 G HA2 -0.198 3.762 3.960 0.000 0.000 0.168 396 G HA3 -0.198 3.762 3.960 0.000 0.000 0.168 396 G C 0.300 175.145 174.900 -0.093 0.000 1.006 396 G CA -0.334 44.656 45.100 -0.183 0.000 0.684 396 G HN 0.683 nan 8.290 nan 0.000 0.489 397 W N 1.190 122.638 121.300 0.248 0.000 2.519 397 W HA 0.295 4.955 4.660 0.000 0.000 0.266 397 W C 2.115 178.864 176.519 0.383 0.000 1.253 397 W CA 1.333 58.907 57.345 0.382 0.000 1.274 397 W CB 0.182 29.877 29.460 0.392 0.000 1.114 397 W HN 0.318 nan 8.180 nan 0.000 0.596 398 E N -0.167 120.324 120.200 0.484 0.000 2.233 398 E HA -0.208 4.142 4.350 0.000 0.000 0.199 398 E C 0.837 177.573 176.600 0.226 0.000 1.004 398 E CA 1.515 58.121 56.400 0.343 0.000 0.819 398 E CB -0.354 29.512 29.700 0.276 0.000 0.738 398 E HN 0.144 nan 8.360 nan 0.000 0.478 399 D N -1.277 119.187 120.400 0.107 0.000 2.501 399 D HA 0.003 4.643 4.640 0.000 0.000 0.224 399 D C 0.891 177.121 176.300 -0.116 0.000 1.202 399 D CA -0.212 53.760 54.000 -0.047 0.000 0.829 399 D CB -0.347 40.359 40.800 -0.157 0.000 1.023 399 D HN 0.369 nan 8.370 nan 0.000 0.499 400 W N 0.273 121.489 121.300 -0.140 0.000 2.421 400 W HA -0.003 4.657 4.660 0.000 0.000 0.270 400 W C -0.487 176.005 176.519 -0.045 0.000 1.233 400 W CA -0.061 57.153 57.345 -0.218 0.000 1.226 400 W CB -0.635 28.718 29.460 -0.177 0.000 1.121 400 W HN -0.087 nan 8.180 nan 0.000 0.579 401 F N 1.517 120.905 119.950 -0.938 0.000 2.449 401 F HA 0.557 5.084 4.527 0.000 0.000 0.342 401 F C 1.071 176.548 175.800 -0.537 0.000 1.127 401 F CA 0.264 57.599 58.000 -1.108 0.000 0.975 401 F CB 1.408 39.407 39.000 -1.668 0.000 1.146 401 F HN 0.146 nan 8.300 nan 0.000 0.444 402 G N 3.962 112.097 108.800 -1.108 0.000 2.155 402 G HA2 -0.397 3.563 3.960 0.000 0.000 0.257 402 G HA3 -0.397 3.563 3.960 0.000 0.000 0.257 402 G C 0.525 175.188 174.900 -0.395 0.000 0.983 402 G CA 0.728 45.327 45.100 -0.835 0.000 0.676 402 G HN 0.753 nan 8.290 nan 0.000 0.528 403 N N -0.234 118.278 118.700 -0.314 0.000 2.254 403 N HA 0.325 5.065 4.740 0.000 0.000 0.190 403 N C 1.164 176.574 175.510 -0.168 0.000 1.107 403 N CA 0.636 53.564 53.050 -0.204 0.000 0.869 403 N CB 0.440 38.819 38.487 -0.181 0.000 0.983 403 N HN 0.453 nan 8.380 nan 0.000 0.487 404 S N 0.854 116.448 115.700 -0.177 0.000 3.631 404 S HA -0.233 4.237 4.470 0.000 0.000 0.366 404 S C -0.013 174.520 174.600 -0.111 0.000 0.993 404 S CA 0.519 58.641 58.200 -0.129 0.000 1.167 404 S CB -1.164 61.972 63.200 -0.107 0.000 0.909 404 S HN 0.417 nan 8.310 nan 0.000 0.478 405 K N 0.429 120.748 120.400 -0.134 0.000 2.258 405 K HA 0.253 4.573 4.320 0.000 0.000 0.284 405 K C 0.990 177.531 176.600 -0.098 0.000 1.051 405 K CA -0.440 55.769 56.287 -0.129 0.000 0.923 405 K CB 0.733 33.116 32.500 -0.195 0.000 1.046 405 K HN 0.240 nan 8.250 nan 0.000 0.474 406 D N 2.581 122.956 120.400 -0.043 0.000 2.084 406 D HA -0.191 4.449 4.640 0.000 0.000 0.199 406 D C -0.139 176.203 176.300 0.071 0.000 0.981 406 D CA 1.216 55.224 54.000 0.015 0.000 0.841 406 D CB 0.014 40.831 40.800 0.029 0.000 0.997 406 D HN 0.540 nan 8.370 nan 0.000 0.454 407 Y N 1.647 121.888 120.300 -0.099 0.000 2.736 407 Y HA 0.329 4.879 4.550 0.000 0.000 0.339 407 Y C 0.796 176.551 175.900 -0.241 0.000 1.301 407 Y CA -0.590 57.446 58.100 -0.106 0.000 1.676 407 Y CB 0.076 38.496 38.460 -0.065 0.000 1.725 407 Y HN -0.170 nan 8.280 nan 0.000 0.466 408 V N 4.183 123.873 119.914 -0.374 0.000 2.685 408 V HA 0.192 4.312 4.120 0.000 0.000 0.244 408 V C -0.345 174.987 176.094 -1.271 0.000 1.054 408 V CA 1.173 63.011 62.300 -0.770 0.000 1.076 408 V CB -0.022 31.393 31.823 -0.680 0.000 0.725 408 V HN 0.292 nan 8.190 nan 0.000 0.467 409 F N 0.239 119.728 119.950 -0.769 0.000 2.643 409 F HA 0.471 4.998 4.527 0.000 0.000 0.314 409 F C 0.239 175.309 175.800 -1.217 0.000 1.096 409 F CA -0.656 56.663 58.000 -1.135 0.000 0.953 409 F CB 1.509 39.531 39.000 -1.629 0.000 1.345 409 F HN 0.074 nan 8.300 nan 0.000 0.468 410 D N -1.002 118.859 120.400 -0.899 0.000 2.469 410 D HA 0.116 4.756 4.640 0.000 0.000 0.213 410 D C 0.574 176.583 176.300 -0.485 0.000 1.135 410 D CA -0.150 53.403 54.000 -0.745 0.000 0.834 410 D CB -0.275 40.355 40.800 -0.284 0.000 1.009 410 D HN 0.396 nan 8.370 nan 0.000 0.507 411 F N -0.503 119.182 119.950 -0.443 0.000 2.935 411 F HA -0.317 4.210 4.527 0.000 0.000 0.317 411 F C 1.381 177.045 175.800 -0.226 0.000 0.699 411 F CA 1.061 58.830 58.000 -0.385 0.000 1.127 411 F CB -1.866 36.852 39.000 -0.469 0.000 1.491 411 F HN 0.218 nan 8.300 nan 0.000 0.337 412 V N -6.227 113.518 119.914 -0.282 0.000 3.408 412 V HA 0.330 4.450 4.120 0.000 0.000 0.263 412 V C 0.704 176.537 176.094 -0.434 0.000 1.503 412 V CA 0.728 62.679 62.300 -0.582 0.000 1.046 412 V CB 0.915 32.464 31.823 -0.456 0.000 0.851 412 V HN 0.096 nan 8.190 nan 0.000 0.435 413 T N 5.685 120.038 114.554 -0.334 0.000 2.738 413 T HA 0.479 4.829 4.350 0.000 0.000 0.298 413 T C -2.605 171.951 174.700 -0.240 0.000 0.962 413 T CA -0.841 61.146 62.100 -0.189 0.000 0.972 413 T CB 1.407 70.177 68.868 -0.163 0.000 0.928 413 T HN 0.425 nan 8.240 nan 0.000 0.474 414 P HA 0.177 nan 4.420 nan 0.000 0.275 414 P C -0.472 176.842 177.300 0.023 0.000 1.228 414 P CA -0.596 62.627 63.100 0.204 0.000 0.786 414 P CB 0.641 32.723 31.700 0.636 0.000 0.927 415 Y N 2.495 122.798 120.300 0.005 0.000 2.459 415 Y HA 0.016 4.566 4.550 0.000 0.000 0.349 415 Y C -0.754 175.119 175.900 -0.045 0.000 1.266 415 Y CA -1.173 56.806 58.100 -0.202 0.000 1.483 415 Y CB -1.242 37.120 38.460 -0.163 0.000 1.362 415 Y HN 0.393 nan 8.280 nan 0.000 0.628 416 P HA -0.134 nan 4.420 nan 0.000 0.220 416 P C 0.390 177.839 177.300 0.249 0.000 1.148 416 P CA 1.848 64.996 63.100 0.081 0.000 0.803 416 P CB 0.168 31.864 31.700 -0.008 0.000 0.782 417 D N -2.116 118.527 120.400 0.404 0.000 2.342 417 D HA -0.015 4.625 4.640 0.000 0.000 0.221 417 D C -0.356 176.185 176.300 0.402 0.000 1.101 417 D CA -0.405 53.836 54.000 0.402 0.000 0.837 417 D CB -0.836 40.243 40.800 0.465 0.000 0.938 417 D HN 0.132 nan 8.370 nan 0.000 0.508 418 F N 1.714 121.840 119.950 0.294 0.000 2.366 418 F HA 0.260 4.787 4.527 0.000 0.000 0.366 418 F C -0.606 175.340 175.800 0.242 0.000 1.096 418 F CA -1.276 56.894 58.000 0.284 0.000 1.060 418 F CB 1.162 40.405 39.000 0.405 0.000 1.282 418 F HN -0.314 nan 8.300 nan 0.000 0.450 419 D N 5.807 126.081 120.400 -0.209 0.000 2.468 419 D HA 0.125 4.765 4.640 0.000 0.000 0.218 419 D C 1.130 177.313 176.300 -0.196 0.000 1.155 419 D CA 0.139 54.080 54.000 -0.099 0.000 0.924 419 D CB 1.152 41.912 40.800 -0.067 0.000 1.029 419 D HN 0.406 nan 8.370 nan 0.000 0.515 420 V N 4.629 124.565 119.914 0.036 0.000 2.287 420 V HA -0.263 3.857 4.120 0.000 0.000 0.248 420 V C 2.422 178.561 176.094 0.075 0.000 1.053 420 V CA 1.681 64.061 62.300 0.133 0.000 1.027 420 V CB -0.260 31.810 31.823 0.412 0.000 0.646 420 V HN 0.519 nan 8.190 nan 0.000 0.447 421 K N -0.350 120.106 120.400 0.093 0.000 2.057 421 K HA -0.208 4.112 4.320 0.000 0.000 0.206 421 K C 2.237 178.861 176.600 0.040 0.000 1.050 421 K CA 1.547 57.886 56.287 0.087 0.000 0.935 421 K CB -0.185 32.362 32.500 0.078 0.000 0.715 421 K HN 0.406 nan 8.250 nan 0.000 0.439 422 E N 1.631 121.835 120.200 0.005 0.000 2.051 422 E HA -0.153 4.197 4.350 0.000 0.000 0.192 422 E C 1.740 178.338 176.600 -0.004 0.000 0.991 422 E CA 1.286 57.681 56.400 -0.008 0.000 0.799 422 E CB -0.235 29.446 29.700 -0.031 0.000 0.748 422 E HN 0.230 nan 8.360 nan 0.000 0.449 423 I N 0.155 120.680 120.570 -0.075 0.000 2.208 423 I HA -0.309 3.861 4.170 0.000 0.000 0.245 423 I C 2.593 178.739 176.117 0.049 0.000 1.097 423 I CA 1.761 63.021 61.300 -0.066 0.000 1.363 423 I CB -0.484 37.361 38.000 -0.258 0.000 1.051 423 I HN 0.348 nan 8.210 nan 0.000 0.413 424 H N 1.289 120.302 119.070 -0.094 0.000 2.353 424 H HA -0.143 4.413 4.556 0.000 0.000 0.300 424 H C 2.530 177.824 175.328 -0.056 0.000 1.090 424 H CA 1.349 57.326 56.048 -0.117 0.000 1.327 424 H CB 0.209 29.892 29.762 -0.132 0.000 1.383 424 H HN 0.218 nan 8.280 nan 0.000 0.508 425 R N -0.588 119.882 120.500 -0.050 0.000 2.073 425 R HA -0.181 4.160 4.340 0.000 0.000 0.234 425 R C 2.275 178.572 176.300 -0.006 0.000 1.134 425 R CA 1.609 57.646 56.100 -0.105 0.000 0.952 425 R CB -0.526 29.742 30.300 -0.053 0.000 0.850 425 R HN 0.391 nan 8.270 nan 0.000 0.433 426 Y N 1.214 121.479 120.300 -0.057 0.000 2.145 426 Y HA -0.226 4.325 4.550 0.000 0.000 0.286 426 Y C 2.361 178.247 175.900 -0.023 0.000 1.145 426 Y CA 1.481 59.560 58.100 -0.035 0.000 1.148 426 Y CB -0.349 38.095 38.460 -0.026 0.000 0.981 426 Y HN 0.073 nan 8.280 nan 0.000 0.507 427 A N 0.322 123.209 122.820 0.111 0.000 1.877 427 A HA -0.175 4.146 4.320 0.000 0.000 0.216 427 A C 2.417 179.986 177.584 -0.026 0.000 1.186 427 A CA 2.074 54.139 52.037 0.045 0.000 0.620 427 A CB -1.580 17.456 19.000 0.059 0.000 0.822 427 A HN 0.579 nan 8.150 nan 0.000 0.443 428 A N -0.544 122.266 122.820 -0.018 0.000 1.940 428 A HA -0.204 4.116 4.320 0.000 0.000 0.219 428 A C 2.239 179.766 177.584 -0.094 0.000 1.176 428 A CA 1.698 53.705 52.037 -0.050 0.000 0.631 428 A CB -0.496 18.452 19.000 -0.086 0.000 0.814 428 A HN 0.551 nan 8.150 nan 0.000 0.446 429 R N -0.550 119.867 120.500 -0.139 0.000 2.096 429 R HA -0.071 4.269 4.340 0.000 0.000 0.235 429 R C 1.163 177.347 176.300 -0.194 0.000 1.127 429 R CA 1.333 57.327 56.100 -0.178 0.000 0.968 429 R CB -0.072 30.075 30.300 -0.254 0.000 0.861 429 R HN 0.278 nan 8.270 nan 0.000 0.440 430 K N -0.668 119.600 120.400 -0.220 0.000 2.404 430 K HA 0.112 4.432 4.320 0.000 0.000 0.194 430 K C 0.821 177.366 176.600 -0.091 0.000 1.023 430 K CA 0.730 56.914 56.287 -0.173 0.000 1.094 430 K CB 0.865 33.251 32.500 -0.189 0.000 0.841 430 K HN 0.397 nan 8.250 nan 0.000 0.523 431 G N 1.816 110.571 108.800 -0.074 0.000 2.153 431 G HA2 -0.225 3.735 3.960 0.000 0.000 0.252 431 G HA3 -0.225 3.735 3.960 0.000 0.000 0.252 431 G C 0.161 175.049 174.900 -0.019 0.000 0.994 431 G CA -0.057 45.017 45.100 -0.043 0.000 0.698 431 G HN 0.190 nan 8.290 nan 0.000 0.521 432 I N -0.254 120.310 120.570 -0.010 0.000 2.566 432 I HA 0.526 4.696 4.170 0.000 0.000 0.303 432 I C 0.312 176.433 176.117 0.007 0.000 0.983 432 I CA -0.874 60.438 61.300 0.021 0.000 1.235 432 I CB 1.627 39.658 38.000 0.051 0.000 1.386 432 I HN -0.123 nan 8.210 nan 0.000 0.494 433 K N 4.602 125.005 120.400 0.005 0.000 2.259 433 K HA 0.494 4.814 4.320 0.000 0.000 0.252 433 K C -0.615 175.951 176.600 -0.058 0.000 0.936 433 K CA -0.932 55.329 56.287 -0.045 0.000 0.810 433 K CB 2.017 34.494 32.500 -0.039 0.000 1.143 433 K HN 0.371 nan 8.250 nan 0.000 0.427 434 M N 2.640 122.132 119.600 -0.178 0.000 2.211 434 M HA 0.313 4.793 4.480 0.000 0.000 0.356 434 M C 0.261 176.547 176.300 -0.023 0.000 1.216 434 M CA -0.330 54.878 55.300 -0.152 0.000 1.134 434 M CB 0.397 32.777 32.600 -0.368 0.000 1.564 434 M HN 0.547 nan 8.290 nan 0.000 0.463 435 M N 4.187 123.834 119.600 0.079 0.000 2.113 435 M HA 0.366 4.846 4.480 0.000 0.000 0.352 435 M C -0.494 175.901 176.300 0.158 0.000 1.170 435 M CA -0.682 54.667 55.300 0.081 0.000 1.053 435 M CB 0.976 33.530 32.600 -0.077 0.000 1.601 435 M HN 0.704 nan 8.290 nan 0.000 0.459 436 M N 4.801 124.479 119.600 0.129 0.000 2.248 436 M HA 0.133 4.613 4.480 0.000 0.000 0.337 436 M C -1.218 175.078 176.300 -0.006 0.000 1.121 436 M CA 0.718 55.943 55.300 -0.125 0.000 1.155 436 M CB 0.226 32.583 32.600 -0.404 0.000 1.514 436 M HN 0.658 nan 8.290 nan 0.000 0.452 437 H N 4.106 123.181 119.070 0.009 0.000 2.587 437 H HA 0.301 4.857 4.556 0.000 0.000 0.325 437 H C -1.037 174.494 175.328 0.338 0.000 1.012 437 H CA -0.483 55.663 56.048 0.163 0.000 1.213 437 H CB 0.419 30.350 29.762 0.282 0.000 1.431 437 H HN 0.851 nan 8.280 nan 0.000 0.492 438 H N 3.923 122.882 119.070 -0.185 0.000 2.328 438 H HA 0.023 4.579 4.556 0.000 0.000 0.230 438 H C -0.307 174.668 175.328 -0.588 0.000 1.481 438 H CA -0.647 55.233 56.048 -0.280 0.000 1.306 438 H CB 0.661 30.284 29.762 -0.231 0.000 1.531 438 H HN 0.579 nan 8.280 nan 0.000 0.533 439 E N 1.628 121.363 120.200 -0.775 0.000 2.417 439 E HA -0.044 4.306 4.350 0.000 0.000 0.261 439 E C 1.108 177.406 176.600 -0.504 0.000 1.000 439 E CA 0.166 56.206 56.400 -0.600 0.000 0.919 439 E CB 0.833 30.192 29.700 -0.568 0.000 0.955 439 E HN 0.583 nan 8.360 nan 0.000 0.455 440 T N 0.777 115.109 114.554 -0.371 0.000 3.022 440 T HA 0.040 4.390 4.350 0.000 0.000 0.250 440 T C 0.949 175.673 174.700 0.041 0.000 1.060 440 T CA 0.359 62.366 62.100 -0.155 0.000 1.013 440 T CB -0.226 68.366 68.868 -0.461 0.000 0.982 440 T HN 0.623 nan 8.240 nan 0.000 0.508 441 S N 0.823 116.564 115.700 0.069 0.000 3.533 441 S HA -0.228 4.242 4.470 0.000 0.000 0.347 441 S C 1.161 175.811 174.600 0.084 0.000 1.101 441 S CA 1.169 59.452 58.200 0.139 0.000 1.009 441 S CB -2.182 61.080 63.200 0.104 0.000 0.916 441 S HN 2.305 nan 8.310 nan 0.000 0.496 442 A N -1.217 121.674 122.820 0.118 0.000 2.847 442 A HA -0.172 4.148 4.320 0.000 0.000 0.263 442 A C 0.776 178.411 177.584 0.085 0.000 1.391 442 A CA 1.604 53.739 52.037 0.164 0.000 0.866 442 A CB -2.522 16.575 19.000 0.163 0.000 1.057 442 A HN 2.091 nan 8.150 nan 0.000 0.673 443 S N -0.305 115.439 115.700 0.072 0.000 2.543 443 S HA 0.487 4.957 4.470 0.000 0.000 0.299 443 S C 1.173 175.848 174.600 0.125 0.000 1.125 443 S CA 0.028 58.271 58.200 0.071 0.000 1.098 443 S CB 0.356 63.590 63.200 0.057 0.000 1.063 443 S HN 0.837 nan 8.310 nan 0.000 0.493 444 V N 6.057 126.022 119.914 0.085 0.000 2.535 444 V HA 0.022 4.142 4.120 0.000 0.000 0.246 444 V C 2.591 178.737 176.094 0.086 0.000 1.045 444 V CA 1.317 63.641 62.300 0.039 0.000 1.058 444 V CB -0.617 31.119 31.823 -0.145 0.000 0.689 444 V HN 0.767 nan 8.190 nan 0.000 0.461 445 R N 1.075 121.632 120.500 0.094 0.000 2.081 445 R HA -0.228 4.112 4.340 0.000 0.000 0.235 445 R C 2.193 178.576 176.300 0.139 0.000 1.131 445 R CA 2.224 58.383 56.100 0.098 0.000 0.960 445 R CB -0.414 29.931 30.300 0.075 0.000 0.856 445 R HN 0.581 nan 8.270 nan 0.000 0.436 446 N N -0.395 118.421 118.700 0.193 0.000 2.104 446 N HA -0.257 4.483 4.740 0.000 0.000 0.190 446 N C 1.655 177.463 175.510 0.497 0.000 1.024 446 N CA 1.544 54.795 53.050 0.334 0.000 0.853 446 N CB -0.338 38.348 38.487 0.332 0.000 1.008 446 N HN 0.303 nan 8.380 nan 0.000 0.424 447 Y N 1.462 121.883 120.300 0.202 0.000 2.163 447 Y HA -0.024 4.527 4.550 0.000 0.000 0.288 447 Y C 1.936 177.837 175.900 0.001 0.000 1.136 447 Y CA 1.563 59.659 58.100 -0.008 0.000 1.147 447 Y CB -0.546 37.855 38.460 -0.099 0.000 0.987 447 Y HN 0.221 nan 8.280 nan 0.000 0.509 448 E N -0.223 120.011 120.200 0.057 0.000 2.085 448 E HA -0.243 4.107 4.350 0.000 0.000 0.194 448 E C 2.292 178.869 176.600 -0.038 0.000 0.994 448 E CA 1.309 57.706 56.400 -0.005 0.000 0.801 448 E CB -0.202 29.554 29.700 0.094 0.000 0.743 448 E HN 0.475 nan 8.360 nan 0.000 0.453 449 R N -0.130 120.373 120.500 0.004 0.000 2.127 449 R HA -0.129 4.211 4.340 0.000 0.000 0.238 449 R C 1.656 177.846 176.300 -0.184 0.000 1.134 449 R CA 1.268 57.309 56.100 -0.098 0.000 0.975 449 R CB -0.206 30.003 30.300 -0.150 0.000 0.865 449 R HN 0.316 nan 8.270 nan 0.000 0.447 450 H N -0.945 118.105 119.070 -0.034 0.000 2.551 450 H HA 0.153 4.709 4.556 0.000 0.000 0.271 450 H C 1.633 176.818 175.328 -0.239 0.000 0.984 450 H CA 0.152 56.177 56.048 -0.037 0.000 1.164 450 H CB 0.326 30.195 29.762 0.178 0.000 1.437 450 H HN 0.069 nan 8.280 nan 0.000 0.550 451 M N 0.224 119.623 119.600 -0.336 0.000 2.132 451 M HA -0.184 4.296 4.480 0.000 0.000 0.263 451 M C 1.231 177.163 176.300 -0.614 0.000 1.065 451 M CA 1.664 56.532 55.300 -0.720 0.000 1.122 451 M CB 0.188 32.267 32.600 -0.867 0.000 1.365 451 M HN 0.275 nan 8.290 nan 0.000 0.411 452 D N 0.290 120.522 120.400 -0.280 0.000 2.117 452 D HA -0.170 4.471 4.640 0.000 0.000 0.197 452 D C 1.879 178.166 176.300 -0.021 0.000 0.987 452 D CA 1.334 55.288 54.000 -0.077 0.000 0.829 452 D CB -0.116 40.729 40.800 0.076 0.000 0.961 452 D HN 0.426 nan 8.370 nan 0.000 0.460 453 K N 0.628 121.026 120.400 -0.003 0.000 2.057 453 K HA -0.057 4.263 4.320 0.000 0.000 0.206 453 K C 2.179 178.848 176.600 0.114 0.000 1.050 453 K CA 0.910 57.248 56.287 0.086 0.000 0.935 453 K CB -0.027 32.535 32.500 0.102 0.000 0.715 453 K HN -0.014 nan 8.250 nan 0.000 0.439 454 A N 0.818 123.647 122.820 0.015 0.000 1.883 454 A HA -0.190 4.130 4.320 0.000 0.000 0.217 454 A C 1.880 179.582 177.584 0.198 0.000 1.186 454 A CA 1.426 53.507 52.037 0.073 0.000 0.624 454 A CB -0.729 18.151 19.000 -0.199 0.000 0.822 454 A HN 0.231 nan 8.150 nan 0.000 0.444 455 Y N -0.521 119.698 120.300 -0.135 0.000 2.200 455 Y HA -0.172 4.378 4.550 0.000 0.000 0.290 455 Y C 2.640 178.382 175.900 -0.265 0.000 1.137 455 Y CA 1.341 59.196 58.100 -0.409 0.000 1.163 455 Y CB -1.174 36.574 38.460 -1.186 0.000 0.988 455 Y HN 0.434 nan 8.280 nan 0.000 0.518 456 Q N -0.070 119.772 119.800 0.069 0.000 2.096 456 Q HA -0.224 4.116 4.340 0.000 0.000 0.204 456 Q C 2.188 178.329 176.000 0.236 0.000 0.982 456 Q CA 1.770 57.729 55.803 0.260 0.000 0.850 456 Q CB -0.976 27.931 28.738 0.282 0.000 0.901 456 Q HN 0.426 nan 8.270 nan 0.000 0.422 457 F N -0.181 119.840 119.950 0.118 0.000 2.095 457 F HA -0.208 4.319 4.527 0.000 0.000 0.298 457 F C 1.935 177.799 175.800 0.107 0.000 1.104 457 F CA 1.784 59.859 58.000 0.125 0.000 1.232 457 F CB -0.233 38.855 39.000 0.146 0.000 0.987 457 F HN 0.119 nan 8.300 nan 0.000 0.475 458 M N -0.073 119.637 119.600 0.184 0.000 2.080 458 M HA -0.245 4.235 4.480 0.000 0.000 0.260 458 M C 2.457 178.792 176.300 0.058 0.000 1.068 458 M CA 1.960 57.303 55.300 0.071 0.000 1.109 458 M CB -0.801 31.852 32.600 0.088 0.000 1.342 458 M HN 0.313 nan 8.290 nan 0.000 0.405 459 A N 0.116 122.979 122.820 0.072 0.000 1.902 459 A HA -0.176 4.144 4.320 0.000 0.000 0.217 459 A C 1.654 179.249 177.584 0.018 0.000 1.181 459 A CA 1.923 53.999 52.037 0.065 0.000 0.623 459 A CB -0.702 18.384 19.000 0.143 0.000 0.818 459 A HN 0.408 nan 8.150 nan 0.000 0.443 460 D N 0.037 120.436 120.400 -0.002 0.000 2.310 460 D HA -0.055 4.586 4.640 0.000 0.000 0.212 460 D C 0.620 176.871 176.300 -0.082 0.000 0.965 460 D CA 0.783 54.768 54.000 -0.025 0.000 0.879 460 D CB -0.173 40.617 40.800 -0.016 0.000 0.921 460 D HN 0.495 nan 8.370 nan 0.000 0.510 461 N N -0.649 117.934 118.700 -0.195 0.000 2.291 461 N HA 0.179 4.919 4.740 0.000 0.000 0.244 461 N C 0.607 175.615 175.510 -0.837 0.000 1.216 461 N CA 0.204 53.045 53.050 -0.348 0.000 0.879 461 N CB 1.837 40.110 38.487 -0.357 0.000 1.167 461 N HN 0.053 nan 8.380 nan 0.000 0.515 462 G N 1.144 109.650 108.800 -0.489 0.000 2.176 462 G HA2 -0.296 3.664 3.960 0.000 0.000 0.252 462 G HA3 -0.296 3.664 3.960 0.000 0.000 0.252 462 G C -0.576 174.067 174.900 -0.428 0.000 1.024 462 G CA 0.079 44.884 45.100 -0.491 0.000 0.755 462 G HN 0.396 nan 8.290 nan 0.000 0.507 463 Y N 0.010 120.155 120.300 -0.258 0.000 2.330 463 Y HA 0.479 5.029 4.550 0.000 0.000 0.336 463 Y C 1.044 176.878 175.900 -0.109 0.000 1.036 463 Y CA -0.473 57.527 58.100 -0.166 0.000 1.125 463 Y CB 1.544 39.912 38.460 -0.154 0.000 1.194 463 Y HN 0.240 nan 8.280 nan 0.000 0.469 464 N N -0.830 117.905 118.700 0.060 0.000 2.160 464 N HA 0.107 4.848 4.740 0.000 0.000 0.226 464 N C -1.006 174.526 175.510 0.036 0.000 1.256 464 N CA -0.213 52.858 53.050 0.034 0.000 0.890 464 N CB 0.646 39.156 38.487 0.039 0.000 1.116 464 N HN 0.317 nan 8.380 nan 0.000 0.517 465 S N -1.028 114.685 115.700 0.022 0.000 2.540 465 S HA 0.690 5.160 4.470 0.000 0.000 0.275 465 S C -1.253 173.327 174.600 -0.034 0.000 1.123 465 S CA -0.785 57.408 58.200 -0.010 0.000 0.907 465 S CB 2.019 65.191 63.200 -0.047 0.000 1.081 465 S HN 0.127 nan 8.310 nan 0.000 0.476 466 V N 2.104 121.991 119.914 -0.045 0.000 2.709 466 V HA 0.684 4.804 4.120 0.000 0.000 0.308 466 V C -0.983 175.109 176.094 -0.004 0.000 1.062 466 V CA -0.765 61.492 62.300 -0.072 0.000 0.901 466 V CB 1.830 33.570 31.823 -0.138 0.000 1.003 466 V HN 1.085 nan 8.190 nan 0.000 0.425 467 K N 4.589 125.003 120.400 0.022 0.000 2.263 467 K HA 0.604 4.924 4.320 0.000 0.000 0.272 467 K C -0.056 176.642 176.600 0.163 0.000 1.033 467 K CA -0.228 56.125 56.287 0.111 0.000 0.884 467 K CB 1.163 33.716 32.500 0.088 0.000 1.107 467 K HN 0.908 nan 8.250 nan 0.000 0.460 468 S N 2.134 117.946 115.700 0.186 0.000 2.722 468 S HA 0.853 5.324 4.470 0.000 0.000 0.292 468 S C 0.130 174.818 174.600 0.147 0.000 1.135 468 S CA -0.705 57.561 58.200 0.110 0.000 1.003 468 S CB 1.800 65.132 63.200 0.220 0.000 1.067 468 S HN 0.705 nan 8.310 nan 0.000 0.546 469 G N -0.897 107.852 108.800 -0.085 0.000 2.684 469 G HA2 0.610 4.571 3.960 0.000 0.000 0.290 469 G HA3 0.610 4.571 3.960 0.000 0.000 0.290 469 G C -2.081 172.702 174.900 -0.195 0.000 1.425 469 G CA -0.749 44.424 45.100 0.121 0.000 0.822 469 G HN 0.677 nan 8.290 nan 0.000 0.482 470 Y N 0.220 120.708 120.300 0.313 0.000 2.634 470 Y HA 0.341 4.891 4.550 0.000 0.000 0.300 470 Y C 0.073 176.224 175.900 0.419 0.000 0.977 470 Y CA -0.605 57.701 58.100 0.343 0.000 1.134 470 Y CB 1.488 40.215 38.460 0.446 0.000 1.161 470 Y HN 0.344 nan 8.280 nan 0.000 0.623 471 V N 1.826 121.998 119.914 0.429 0.000 2.432 471 V HA 0.832 4.953 4.120 0.000 0.000 0.271 471 V C 0.570 176.824 176.094 0.267 0.000 1.046 471 V CA 0.405 62.955 62.300 0.416 0.000 0.945 471 V CB 0.749 32.904 31.823 0.554 0.000 0.992 471 V HN 0.756 nan 8.190 nan 0.000 0.471 472 G N 4.513 113.437 108.800 0.206 0.000 2.357 472 G HA2 -0.083 3.877 3.960 0.000 0.000 0.643 472 G HA3 -0.083 3.877 3.960 0.000 0.000 0.643 472 G C -0.991 174.019 174.900 0.183 0.000 1.358 472 G CA -1.019 44.108 45.100 0.046 0.000 0.986 472 G HN 0.685 nan 8.290 nan 0.000 0.620 473 N N 0.260 118.999 118.700 0.066 0.000 2.520 473 N HA 0.407 5.147 4.740 0.000 0.000 0.273 473 N C 0.935 176.439 175.510 -0.011 0.000 1.155 473 N CA -0.710 52.386 53.050 0.076 0.000 0.967 473 N CB 0.837 39.333 38.487 0.014 0.000 1.092 473 N HN 0.464 nan 8.380 nan 0.000 0.457 474 I N 2.681 123.191 120.570 -0.100 0.000 2.845 474 I HA -0.089 4.082 4.170 0.000 0.000 0.296 474 I C 0.399 176.465 176.117 -0.085 0.000 1.216 474 I CA 0.716 61.934 61.300 -0.138 0.000 1.438 474 I CB -0.429 37.449 38.000 -0.203 0.000 1.342 474 I HN 0.476 nan 8.210 nan 0.000 0.577 475 I N 8.048 128.589 120.570 -0.048 0.000 2.382 475 I HA 0.253 4.423 4.170 0.000 0.000 0.286 475 I C -2.180 173.933 176.117 -0.007 0.000 1.002 475 I CA -1.992 59.285 61.300 -0.039 0.000 1.135 475 I CB 1.924 39.911 38.000 -0.021 0.000 1.288 475 I HN 0.297 nan 8.210 nan 0.000 0.448 476 P HA 0.115 nan 4.420 nan 0.000 0.267 476 P C -0.757 176.466 177.300 -0.128 0.000 1.209 476 P CA -0.161 62.889 63.100 -0.082 0.000 0.763 476 P CB 0.410 32.027 31.700 -0.139 0.000 0.816 477 R N 2.132 122.560 120.500 -0.120 0.000 2.442 477 R HA 0.398 4.738 4.340 0.000 0.000 0.291 477 R C 1.433 177.638 176.300 -0.159 0.000 1.069 477 R CA 0.593 56.617 56.100 -0.126 0.000 1.022 477 R CB -0.175 30.067 30.300 -0.098 0.000 0.976 477 R HN 0.829 nan 8.270 nan 0.000 0.443 478 G N 1.282 109.970 108.800 -0.185 0.000 2.259 478 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 478 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 478 G C 0.063 174.772 174.900 -0.318 0.000 1.001 478 G CA -0.490 44.479 45.100 -0.219 0.000 0.627 478 G HN 0.500 nan 8.290 nan 0.000 0.501 479 E N 1.255 121.280 120.200 -0.292 0.000 2.373 479 E HA 0.459 4.810 4.350 0.000 0.000 0.263 479 E C 0.071 176.466 176.600 -0.341 0.000 1.073 479 E CA -0.235 56.004 56.400 -0.269 0.000 0.894 479 E CB 0.474 30.073 29.700 -0.169 0.000 1.008 479 E HN 0.543 nan 8.360 nan 0.000 0.420 480 H N 0.785 119.855 119.070 -0.001 0.000 2.544 480 H HA 0.197 4.753 4.556 0.000 0.000 0.342 480 H C 1.306 176.640 175.328 0.010 0.000 1.185 480 H CA -0.482 55.590 56.048 0.041 0.000 1.264 480 H CB 0.945 30.763 29.762 0.094 0.000 1.607 480 H HN 0.575 nan 8.280 nan 0.000 0.550 481 H N 0.936 120.023 119.070 0.028 0.000 2.422 481 H HA -0.130 4.426 4.556 0.000 0.000 0.298 481 H C 0.298 175.738 175.328 0.185 0.000 1.098 481 H CA 1.545 57.572 56.048 -0.035 0.000 1.315 481 H CB 0.479 30.043 29.762 -0.329 0.000 1.382 481 H HN 0.492 nan 8.280 nan 0.000 0.523 482 Y N -0.196 120.391 120.300 0.479 0.000 2.584 482 Y HA 0.325 4.875 4.550 0.000 0.000 0.254 482 Y C 1.435 177.508 175.900 0.288 0.000 1.177 482 Y CA -0.600 57.744 58.100 0.407 0.000 1.216 482 Y CB -0.101 38.626 38.460 0.445 0.000 1.172 482 Y HN -0.018 nan 8.280 nan 0.000 0.529 483 G N 0.103 109.101 108.800 0.331 0.000 2.634 483 G HA2 0.016 3.977 3.960 0.000 0.000 0.255 483 G HA3 0.016 3.977 3.960 0.000 0.000 0.255 483 G C 0.912 175.927 174.900 0.191 0.000 1.205 483 G CA -0.298 44.926 45.100 0.206 0.000 0.884 483 G HN 0.339 nan 8.290 nan 0.000 0.549 484 Q N -0.589 119.290 119.800 0.132 0.000 2.152 484 Q HA -0.164 4.177 4.340 0.000 0.000 0.206 484 Q C 1.971 178.061 176.000 0.150 0.000 0.985 484 Q CA 1.544 57.419 55.803 0.119 0.000 0.863 484 Q CB -0.136 28.649 28.738 0.077 0.000 0.904 484 Q HN 0.824 nan 8.270 nan 0.000 0.422 485 W N 0.081 121.363 121.300 -0.031 0.000 2.333 485 W HA -0.232 4.428 4.660 0.000 0.000 0.316 485 W C 1.671 178.137 176.519 -0.088 0.000 1.215 485 W CA 1.014 58.318 57.345 -0.070 0.000 1.278 485 W CB -0.059 29.345 29.460 -0.093 0.000 1.154 485 W HN 0.280 nan 8.180 nan 0.000 0.486 486 M N 0.686 120.325 119.600 0.064 0.000 2.254 486 M HA -0.152 4.328 4.480 0.000 0.000 0.265 486 M C 1.515 177.601 176.300 -0.357 0.000 1.066 486 M CA 1.184 56.337 55.300 -0.246 0.000 1.123 486 M CB -1.810 30.674 32.600 -0.193 0.000 1.388 486 M HN -0.015 nan 8.290 nan 0.000 0.425 487 N N 1.095 119.796 118.700 0.002 0.000 2.104 487 N HA -0.178 4.562 4.740 0.000 0.000 0.190 487 N C 1.461 176.992 175.510 0.035 0.000 1.024 487 N CA 1.075 54.214 53.050 0.147 0.000 0.853 487 N CB -0.758 37.852 38.487 0.206 0.000 1.008 487 N HN 0.428 nan 8.380 nan 0.000 0.424 488 N N 0.984 119.645 118.700 -0.066 0.000 2.069 488 N HA -0.221 4.519 4.740 0.000 0.000 0.191 488 N C 1.707 177.119 175.510 -0.163 0.000 1.031 488 N CA 1.202 54.174 53.050 -0.130 0.000 0.852 488 N CB -0.460 37.878 38.487 -0.248 0.000 1.018 488 N HN 0.443 nan 8.380 nan 0.000 0.423 489 H N -0.361 118.497 119.070 -0.354 0.000 2.319 489 H HA -0.169 4.387 4.556 0.000 0.000 0.299 489 H C 1.475 176.765 175.328 -0.064 0.000 1.092 489 H CA 1.887 57.776 56.048 -0.265 0.000 1.302 489 H CB -0.266 29.265 29.762 -0.385 0.000 1.373 489 H HN 0.282 nan 8.280 nan 0.000 0.497 490 Y N 0.176 120.472 120.300 -0.006 0.000 2.224 490 Y HA -0.148 4.403 4.550 0.000 0.000 0.289 490 Y C 2.765 178.638 175.900 -0.044 0.000 1.146 490 Y CA 0.869 58.963 58.100 -0.010 0.000 1.182 490 Y CB -0.755 37.753 38.460 0.080 0.000 0.983 490 Y HN 0.187 nan 8.280 nan 0.000 0.524 491 L N -1.173 120.112 121.223 0.103 0.000 2.109 491 L HA -0.153 4.187 4.340 0.000 0.000 0.207 491 L C 2.252 179.084 176.870 -0.064 0.000 1.086 491 L CA 1.373 56.219 54.840 0.009 0.000 0.760 491 L CB -1.038 41.031 42.059 0.016 0.000 0.910 491 L HN 0.277 nan 8.230 nan 0.000 0.437 492 Y N 0.396 120.583 120.300 -0.188 0.000 2.128 492 Y HA -0.284 4.266 4.550 0.000 0.000 0.284 492 Y C 2.385 178.188 175.900 -0.161 0.000 1.154 492 Y CA 1.908 59.890 58.100 -0.197 0.000 1.149 492 Y CB -0.693 37.621 38.460 -0.244 0.000 0.976 492 Y HN 0.225 nan 8.280 nan 0.000 0.505 493 A N -0.614 122.047 122.820 -0.264 0.000 1.908 493 A HA -0.170 4.151 4.320 0.000 0.000 0.218 493 A C 2.367 179.942 177.584 -0.015 0.000 1.181 493 A CA 2.158 54.090 52.037 -0.176 0.000 0.627 493 A CB -1.341 17.659 19.000 0.000 0.000 0.818 493 A HN 0.364 nan 8.150 nan 0.000 0.445 494 V N -0.184 119.716 119.914 -0.023 0.000 2.358 494 V HA -0.238 3.882 4.120 0.000 0.000 0.246 494 V C 2.437 178.470 176.094 -0.103 0.000 1.047 494 V CA 2.357 64.646 62.300 -0.017 0.000 1.035 494 V CB -0.605 31.209 31.823 -0.015 0.000 0.658 494 V HN 0.557 nan 8.190 nan 0.000 0.452 495 K N 0.090 120.348 120.400 -0.236 0.000 2.057 495 K HA -0.165 4.155 4.320 0.000 0.000 0.206 495 K C 2.264 178.807 176.600 -0.096 0.000 1.050 495 K CA 1.297 57.448 56.287 -0.227 0.000 0.935 495 K CB -0.188 32.150 32.500 -0.270 0.000 0.715 495 K HN 0.311 nan 8.250 nan 0.000 0.439 496 K N 0.968 121.271 120.400 -0.162 0.000 2.057 496 K HA -0.104 4.216 4.320 0.000 0.000 0.206 496 K C 2.148 178.823 176.600 0.124 0.000 1.050 496 K CA 1.190 57.458 56.287 -0.032 0.000 0.935 496 K CB -0.107 32.282 32.500 -0.185 0.000 0.715 496 K HN 0.124 nan 8.250 nan 0.000 0.439 497 A N 1.258 124.067 122.820 -0.019 0.000 1.917 497 A HA -0.174 4.147 4.320 0.000 0.000 0.219 497 A C 2.330 179.874 177.584 -0.067 0.000 1.182 497 A CA 2.049 53.890 52.037 -0.327 0.000 0.633 497 A CB -0.844 17.945 19.000 -0.351 0.000 0.819 497 A HN 0.502 nan 8.150 nan 0.000 0.448 498 A N -0.050 122.819 122.820 0.081 0.000 1.940 498 A HA -0.200 4.121 4.320 0.000 0.000 0.219 498 A C 1.703 179.301 177.584 0.024 0.000 1.176 498 A CA 1.901 54.066 52.037 0.213 0.000 0.631 498 A CB -0.574 18.630 19.000 0.340 0.000 0.814 498 A HN 0.482 nan 8.150 nan 0.000 0.446 499 D N -1.482 118.926 120.400 0.014 0.000 2.219 499 D HA -0.111 4.529 4.640 0.000 0.000 0.205 499 D C 0.964 177.122 176.300 -0.235 0.000 0.970 499 D CA 1.128 55.072 54.000 -0.092 0.000 0.851 499 D CB -0.306 40.437 40.800 -0.095 0.000 0.943 499 D HN 0.681 nan 8.370 nan 0.000 0.488 500 Y N 0.435 120.600 120.300 -0.224 0.000 2.461 500 Y HA 0.120 4.670 4.550 0.000 0.000 0.277 500 Y C 0.424 176.049 175.900 -0.457 0.000 1.182 500 Y CA -0.074 57.863 58.100 -0.272 0.000 1.276 500 Y CB 0.099 38.415 38.460 -0.239 0.000 1.087 500 Y HN -0.227 nan 8.280 nan 0.000 0.519 501 K N 0.366 120.381 120.400 -0.642 0.000 3.096 501 K HA -0.221 4.099 4.320 0.000 0.000 0.266 501 K C -0.684 175.482 176.600 -0.725 0.000 1.043 501 K CA 0.544 55.938 56.287 -1.487 0.000 0.758 501 K CB -2.118 29.596 32.500 -1.309 0.000 1.260 501 K HN 0.354 nan 8.250 nan 0.000 0.481 502 I N 0.946 121.339 120.570 -0.294 0.000 2.412 502 I HA 0.300 4.470 4.170 0.000 0.000 0.296 502 I C 0.646 176.886 176.117 0.206 0.000 0.987 502 I CA -0.833 60.436 61.300 -0.052 0.000 1.180 502 I CB 1.426 39.243 38.000 -0.305 0.000 1.340 502 I HN 0.031 nan 8.210 nan 0.000 0.455 503 M N 5.274 125.004 119.600 0.216 0.000 2.314 503 M HA 0.496 4.976 4.480 0.000 0.000 0.342 503 M C -0.880 175.463 176.300 0.072 0.000 1.171 503 M CA -0.664 54.739 55.300 0.171 0.000 1.098 503 M CB 1.851 34.513 32.600 0.104 0.000 1.559 503 M HN 0.233 nan 8.290 nan 0.000 0.459 504 V N 2.233 122.200 119.914 0.089 0.000 2.656 504 V HA 0.456 4.577 4.120 0.000 0.000 0.307 504 V C -0.877 175.278 176.094 0.101 0.000 1.051 504 V CA -0.789 61.572 62.300 0.103 0.000 0.893 504 V CB 2.128 34.041 31.823 0.151 0.000 0.999 504 V HN 0.888 nan 8.190 nan 0.000 0.426 505 N N 2.982 121.751 118.700 0.115 0.000 2.540 505 N HA 0.641 5.381 4.740 0.000 0.000 0.275 505 N C -0.829 174.831 175.510 0.249 0.000 1.053 505 N CA -0.156 52.978 53.050 0.139 0.000 0.876 505 N CB 1.802 40.338 38.487 0.081 0.000 1.284 505 N HN 0.896 nan 8.380 nan 0.000 0.518 506 A N 2.977 125.956 122.820 0.266 0.000 2.256 506 A HA 0.463 4.783 4.320 0.000 0.000 0.317 506 A C -0.769 177.035 177.584 0.367 0.000 1.318 506 A CA -0.487 51.764 52.037 0.356 0.000 0.894 506 A CB -0.012 19.191 19.000 0.338 0.000 1.165 506 A HN 0.817 nan 8.150 nan 0.000 0.525 507 H N 1.172 120.413 119.070 0.285 0.000 2.629 507 H HA 0.350 4.906 4.556 0.000 0.000 0.357 507 H C 0.452 175.997 175.328 0.361 0.000 1.121 507 H CA 1.072 57.296 56.048 0.293 0.000 1.406 507 H CB 0.745 30.696 29.762 0.315 0.000 1.456 507 H HN 0.929 nan 8.280 nan 0.000 0.579 508 E N -1.550 118.867 120.200 0.362 0.000 3.680 508 E HA -0.249 4.101 4.350 0.000 0.000 0.309 508 E C -0.082 176.686 176.600 0.280 0.000 0.793 508 E CA 0.992 57.608 56.400 0.360 0.000 1.083 508 E CB -1.353 28.642 29.700 0.492 0.000 1.548 508 E HN 0.680 nan 8.360 nan 0.000 0.456 509 A N 0.275 123.097 122.820 0.003 0.000 2.313 509 A HA 0.494 4.814 4.320 0.000 0.000 0.261 509 A C 0.632 178.127 177.584 -0.149 0.000 1.090 509 A CA 0.295 51.965 52.037 -0.611 0.000 0.807 509 A CB 0.388 18.819 19.000 -0.948 0.000 1.055 509 A HN 0.101 nan 8.150 nan 0.000 0.492 510 T N 1.629 116.126 114.554 -0.095 0.000 2.903 510 T HA 0.186 4.537 4.350 0.000 0.000 0.299 510 T C 0.631 175.296 174.700 -0.059 0.000 1.041 510 T CA 0.741 62.858 62.100 0.027 0.000 1.138 510 T CB -0.245 68.761 68.868 0.230 0.000 1.040 510 T HN 0.772 nan 8.240 nan 0.000 0.524 511 R N 4.008 124.444 120.500 -0.106 0.000 2.641 511 R HA 0.399 4.739 4.340 0.000 0.000 0.269 511 R C -2.667 173.671 176.300 0.063 0.000 1.074 511 R CA -1.492 54.604 56.100 -0.006 0.000 1.133 511 R CB -0.745 29.557 30.300 0.003 0.000 1.029 511 R HN 0.280 nan 8.270 nan 0.000 0.488 512 P HA 0.149 nan 4.420 nan 0.000 0.276 512 P C -0.474 176.905 177.300 0.131 0.000 1.244 512 P CA -0.478 62.693 63.100 0.118 0.000 0.801 512 P CB 1.236 33.019 31.700 0.137 0.000 1.006 513 T N -3.831 110.770 114.554 0.078 0.000 3.460 513 T HA 0.463 4.813 4.350 0.000 0.000 0.304 513 T C 0.889 175.589 174.700 -0.001 0.000 0.991 513 T CA 0.188 62.277 62.100 -0.019 0.000 0.975 513 T CB -0.709 68.109 68.868 -0.082 0.000 1.196 513 T HN 0.681 nan 8.240 nan 0.000 0.490 514 G N 1.638 110.471 108.800 0.056 0.000 2.157 514 G HA2 -0.241 3.719 3.960 0.000 0.000 0.239 514 G HA3 -0.241 3.719 3.960 0.000 0.000 0.239 514 G C 0.711 175.637 174.900 0.044 0.000 0.982 514 G CA 0.102 45.228 45.100 0.043 0.000 0.650 514 G HN 0.588 nan 8.290 nan 0.000 0.527 515 I N 1.316 121.936 120.570 0.085 0.000 2.700 515 I HA -0.192 3.978 4.170 0.000 0.000 0.261 515 I C 3.061 179.257 176.117 0.132 0.000 1.219 515 I CA 1.366 62.737 61.300 0.117 0.000 1.463 515 I CB -0.517 37.587 38.000 0.173 0.000 1.092 515 I HN 0.634 nan 8.210 nan 0.000 0.452 516 C N 0.241 119.617 119.300 0.127 0.000 2.410 516 C HA -0.139 4.321 4.460 0.000 0.000 0.281 516 C C 2.871 177.837 174.990 -0.040 0.000 1.318 516 C CA 0.453 59.544 59.018 0.122 0.000 1.776 516 C CB -1.491 26.357 27.740 0.180 0.000 1.942 516 C HN 0.525 nan 8.230 nan 0.000 0.508 517 R N 1.471 121.925 120.500 -0.078 0.000 2.091 517 R HA -0.133 4.207 4.340 0.000 0.000 0.238 517 R C 2.140 178.310 176.300 -0.217 0.000 1.136 517 R CA 2.351 58.353 56.100 -0.164 0.000 0.959 517 R CB -0.628 29.524 30.300 -0.247 0.000 0.856 517 R HN 0.621 nan 8.270 nan 0.000 0.437 518 T N -0.813 113.620 114.554 -0.203 0.000 2.812 518 T HA -0.093 4.257 4.350 0.000 0.000 0.264 518 T C -0.104 174.248 174.700 -0.581 0.000 1.042 518 T CA 1.146 63.023 62.100 -0.372 0.000 1.140 518 T CB -0.067 68.624 68.868 -0.296 0.000 0.870 518 T HN 0.214 nan 8.240 nan 0.000 0.445 519 Y N 1.096 121.401 120.300 0.009 0.000 2.787 519 Y HA 0.322 4.872 4.550 0.000 0.000 0.352 519 Y C -2.124 173.820 175.900 0.073 0.000 1.027 519 Y CA -2.993 55.139 58.100 0.053 0.000 1.219 519 Y CB 1.451 39.964 38.460 0.087 0.000 1.110 519 Y HN 0.041 nan 8.280 nan 0.000 0.614 520 P HA -0.112 nan 4.420 nan 0.000 0.239 520 P C 0.631 178.124 177.300 0.322 0.000 1.184 520 P CA 1.035 64.217 63.100 0.136 0.000 0.760 520 P CB 0.283 31.940 31.700 -0.071 0.000 0.884 521 N N -0.068 118.761 118.700 0.216 0.000 2.467 521 N HA -0.056 4.684 4.740 0.000 0.000 0.184 521 N C 0.531 176.178 175.510 0.229 0.000 1.106 521 N CA 0.005 53.165 53.050 0.184 0.000 0.892 521 N CB -0.681 37.973 38.487 0.278 0.000 0.969 521 N HN 0.132 nan 8.380 nan 0.000 0.454 522 L N 2.354 123.751 121.223 0.290 0.000 2.404 522 L HA 0.231 4.571 4.340 0.000 0.000 0.277 522 L C 1.009 178.051 176.870 0.286 0.000 1.184 522 L CA -0.250 54.745 54.840 0.257 0.000 1.013 522 L CB -0.301 41.915 42.059 0.261 0.000 1.318 522 L HN 0.208 nan 8.230 nan 0.000 0.435 523 I N 0.667 121.293 120.570 0.093 0.000 3.793 523 I HA 0.554 4.724 4.170 0.000 0.000 0.315 523 I C 0.733 176.746 176.117 -0.174 0.000 1.275 523 I CA 0.093 61.277 61.300 -0.194 0.000 1.214 523 I CB -0.350 37.430 38.000 -0.367 0.000 1.018 523 I HN 0.567 nan 8.210 nan 0.000 0.439 524 G N 0.590 109.392 108.800 0.004 0.000 2.519 524 G HA2 0.388 4.348 3.960 0.000 0.000 0.292 524 G HA3 0.388 4.348 3.960 0.000 0.000 0.292 524 G C -1.993 172.957 174.900 0.083 0.000 1.507 524 G CA -0.669 44.443 45.100 0.020 0.000 0.806 524 G HN 0.086 nan 8.290 nan 0.000 0.523 525 N N -0.709 118.030 118.700 0.065 0.000 2.571 525 N HA 0.331 5.071 4.740 0.000 0.000 0.273 525 N C 0.410 175.885 175.510 -0.058 0.000 1.340 525 N CA -0.635 52.442 53.050 0.045 0.000 0.789 525 N CB 3.112 41.625 38.487 0.044 0.000 1.514 525 N HN 0.680 nan 8.380 nan 0.000 0.499 526 E N 0.469 120.536 120.200 -0.222 0.000 2.041 526 E HA 0.107 4.457 4.350 0.000 0.000 0.202 526 E C -0.391 176.181 176.600 -0.046 0.000 0.945 526 E CA 0.572 56.794 56.400 -0.297 0.000 0.878 526 E CB 0.042 29.306 29.700 -0.727 0.000 0.886 526 E HN 0.535 nan 8.360 nan 0.000 0.487 527 S N -0.478 115.228 115.700 0.009 0.000 3.748 527 S HA -0.118 4.352 4.470 0.000 0.000 0.329 527 S C -0.451 174.199 174.600 0.083 0.000 1.104 527 S CA 0.375 58.614 58.200 0.064 0.000 0.954 527 S CB -1.826 61.394 63.200 0.033 0.000 0.910 527 S HN 0.746 nan 8.310 nan 0.000 0.494 528 A N -0.002 122.883 122.820 0.108 0.000 2.415 528 A HA 0.695 5.015 4.320 0.000 0.000 0.294 528 A C -0.658 177.027 177.584 0.168 0.000 1.019 528 A CA -0.713 51.412 52.037 0.146 0.000 0.603 528 A CB 0.679 19.796 19.000 0.195 0.000 1.382 528 A HN 0.295 nan 8.150 nan 0.000 0.483 529 R N 0.431 121.057 120.500 0.209 0.000 2.248 529 R HA 0.465 4.806 4.340 0.000 0.000 0.328 529 R C 0.478 177.001 176.300 0.372 0.000 1.067 529 R CA 0.777 56.947 56.100 0.116 0.000 0.924 529 R CB 0.482 30.704 30.300 -0.130 0.000 1.013 529 R HN 1.081 nan 8.270 nan 0.000 0.454 530 G N 0.974 109.955 108.800 0.302 0.000 2.642 530 G HA2 0.074 4.034 3.960 0.000 0.000 0.291 530 G HA3 0.074 4.034 3.960 0.000 0.000 0.291 530 G C 0.549 175.395 174.900 -0.091 0.000 1.345 530 G CA -0.429 44.732 45.100 0.101 0.000 1.043 530 G HN 0.543 nan 8.290 nan 0.000 0.528 531 T N 0.029 114.261 114.554 -0.536 0.000 2.869 531 T HA -0.159 4.191 4.350 0.000 0.000 0.270 531 T C 2.190 176.941 174.700 0.085 0.000 1.082 531 T CA 1.968 63.896 62.100 -0.287 0.000 1.123 531 T CB -0.251 68.393 68.868 -0.373 0.000 0.856 531 T HN 0.784 nan 8.240 nan 0.000 0.499 532 E N 0.159 120.501 120.200 0.237 0.000 2.160 532 E HA -0.215 4.135 4.350 0.000 0.000 0.195 532 E C 1.371 177.713 176.600 -0.429 0.000 0.991 532 E CA 1.317 57.765 56.400 0.081 0.000 0.810 532 E CB -0.567 29.306 29.700 0.289 0.000 0.742 532 E HN 0.569 nan 8.360 nan 0.000 0.466 533 Y N 1.302 121.529 120.300 -0.122 0.000 2.583 533 Y HA 0.034 4.584 4.550 0.000 0.000 0.293 533 Y C 1.862 177.711 175.900 -0.085 0.000 1.157 533 Y CA 0.701 58.766 58.100 -0.058 0.000 1.315 533 Y CB 0.285 38.821 38.460 0.128 0.000 1.021 533 Y HN 0.052 nan 8.280 nan 0.000 0.536 534 E N -0.950 119.273 120.200 0.037 0.000 2.347 534 E HA -0.129 4.221 4.350 0.000 0.000 0.196 534 E C 1.946 178.554 176.600 0.014 0.000 1.008 534 E CA 0.844 57.277 56.400 0.055 0.000 0.852 534 E CB 0.017 29.773 29.700 0.094 0.000 0.783 534 E HN 0.249 nan 8.360 nan 0.000 0.505 535 S N -0.627 114.955 115.700 -0.197 0.000 2.524 535 S HA 0.050 4.521 4.470 0.000 0.000 0.215 535 S C 0.350 174.794 174.600 -0.260 0.000 0.986 535 S CA -0.297 57.689 58.200 -0.358 0.000 0.911 535 S CB 0.086 62.832 63.200 -0.756 0.000 0.805 535 S HN 0.005 nan 8.310 nan 0.000 0.501 536 F N 1.048 120.972 119.950 -0.045 0.000 2.855 536 F HA 0.566 5.093 4.527 0.000 0.000 0.317 536 F C 1.485 177.304 175.800 0.031 0.000 1.169 536 F CA -0.577 57.386 58.000 -0.062 0.000 1.299 536 F CB 0.538 39.425 39.000 -0.187 0.000 0.962 536 F HN 0.227 nan 8.300 nan 0.000 0.506 537 G N -0.801 108.102 108.800 0.172 0.000 2.316 537 G HA2 0.250 4.210 3.960 0.000 0.000 0.203 537 G HA3 0.250 4.210 3.960 0.000 0.000 0.203 537 G C 0.498 175.462 174.900 0.107 0.000 0.999 537 G CA -0.063 45.122 45.100 0.141 0.000 0.649 537 G HN 1.180 nan 8.290 nan 0.000 0.489 538 G N -0.528 108.336 108.800 0.106 0.000 2.576 538 G HA2 0.315 4.275 3.960 0.000 0.000 0.686 538 G HA3 0.315 4.275 3.960 0.000 0.000 0.686 538 G C -0.902 174.004 174.900 0.011 0.000 1.242 538 G CA -0.000 45.122 45.100 0.037 0.000 0.819 538 G HN 0.912 nan 8.290 nan 0.000 0.655 539 N N 0.586 119.255 118.700 -0.051 0.000 2.508 539 N HA 0.372 5.113 4.740 0.000 0.000 0.285 539 N C 0.520 175.910 175.510 -0.199 0.000 1.144 539 N CA -0.393 52.573 53.050 -0.141 0.000 0.978 539 N CB 1.124 39.530 38.487 -0.136 0.000 1.180 539 N HN 0.645 nan 8.380 nan 0.000 0.484 540 K N 0.532 120.799 120.400 -0.221 0.000 2.527 540 K HA -0.001 4.319 4.320 0.000 0.000 0.278 540 K C 1.027 177.428 176.600 -0.333 0.000 0.981 540 K CA -0.180 55.899 56.287 -0.347 0.000 1.009 540 K CB 0.598 32.798 32.500 -0.501 0.000 0.895 540 K HN 0.231 nan 8.250 nan 0.000 0.493 541 V N 2.747 122.380 119.914 -0.469 0.000 2.380 541 V HA -0.281 3.839 4.120 0.000 0.000 0.251 541 V C 1.658 177.686 176.094 -0.111 0.000 1.063 541 V CA 1.731 63.802 62.300 -0.383 0.000 1.055 541 V CB -0.876 30.717 31.823 -0.384 0.000 0.657 541 V HN 0.757 nan 8.190 nan 0.000 0.455 542 Y N -0.958 119.340 120.300 -0.004 0.000 2.471 542 Y HA 0.226 4.776 4.550 0.000 0.000 0.286 542 Y C 2.039 177.959 175.900 0.033 0.000 1.188 542 Y CA -0.210 57.901 58.100 0.018 0.000 1.286 542 Y CB -1.795 36.688 38.460 0.037 0.000 1.072 542 Y HN 0.348 nan 8.280 nan 0.000 0.517 543 H N 2.067 121.287 119.070 0.250 0.000 2.319 543 H HA -0.155 4.401 4.556 0.000 0.000 0.299 543 H C 1.999 177.340 175.328 0.021 0.000 1.092 543 H CA 2.893 59.063 56.048 0.204 0.000 1.302 543 H CB -0.352 29.504 29.762 0.158 0.000 1.373 543 H HN 0.433 nan 8.280 nan 0.000 0.497 544 T N -2.782 111.729 114.554 -0.072 0.000 3.113 544 T HA -0.090 4.260 4.350 0.000 0.000 0.263 544 T C 1.767 176.339 174.700 -0.214 0.000 1.143 544 T CA 1.032 62.969 62.100 -0.271 0.000 1.090 544 T CB -0.712 68.002 68.868 -0.257 0.000 0.922 544 T HN 0.529 nan 8.240 nan 0.000 0.521 545 T N -1.252 113.230 114.554 -0.120 0.000 3.129 545 T HA 0.337 4.687 4.350 0.000 0.000 0.251 545 T C 1.544 176.149 174.700 -0.159 0.000 1.117 545 T CA -0.081 61.947 62.100 -0.120 0.000 1.034 545 T CB -0.477 68.346 68.868 -0.075 0.000 0.968 545 T HN 0.508 nan 8.240 nan 0.000 0.526 546 I N -0.615 119.797 120.570 -0.263 0.000 3.565 546 I HA 0.241 4.411 4.170 0.000 0.000 0.287 546 I C 2.170 178.033 176.117 -0.425 0.000 1.193 546 I CA -0.049 61.007 61.300 -0.407 0.000 1.402 546 I CB 0.066 37.700 38.000 -0.609 0.000 1.284 546 I HN 0.108 nan 8.210 nan 0.000 0.454 547 L N 1.700 122.636 121.223 -0.479 0.000 2.021 547 L HA -0.188 4.152 4.340 0.000 0.000 0.215 547 L C -0.489 176.200 176.870 -0.301 0.000 1.074 547 L CA 2.046 56.649 54.840 -0.395 0.000 0.760 547 L CB -1.871 39.928 42.059 -0.433 0.000 0.889 547 L HN 0.181 nan 8.230 nan 0.000 0.433 548 P HA -0.181 nan 4.420 nan 0.000 0.219 548 P C 1.287 178.302 177.300 -0.475 0.000 1.146 548 P CA 1.514 64.380 63.100 -0.391 0.000 0.808 548 P CB -0.020 31.387 31.700 -0.488 0.000 0.779 549 F N -1.074 118.655 119.950 -0.368 0.000 2.569 549 F HA -0.013 4.515 4.527 0.000 0.000 0.295 549 F C 2.106 177.706 175.800 -0.333 0.000 1.115 549 F CA 1.418 59.187 58.000 -0.386 0.000 1.450 549 F CB -0.744 37.956 39.000 -0.500 0.000 1.107 549 F HN 0.024 nan 8.300 nan 0.000 0.563 550 T N -2.822 111.635 114.554 -0.161 0.000 3.463 550 T HA 0.129 4.479 4.350 0.000 0.000 0.203 550 T C 1.881 176.486 174.700 -0.158 0.000 0.955 550 T CA 0.139 62.145 62.100 -0.156 0.000 1.230 550 T CB -0.385 68.418 68.868 -0.108 0.000 1.392 550 T HN -0.102 nan 8.240 nan 0.000 0.361 551 R N 1.483 121.934 120.500 -0.081 0.000 2.091 551 R HA 0.195 4.535 4.340 0.000 0.000 0.238 551 R C 2.300 178.578 176.300 -0.037 0.000 1.136 551 R CA 1.575 57.660 56.100 -0.026 0.000 0.959 551 R CB -1.538 28.785 30.300 0.038 0.000 0.856 551 R HN 0.583 nan 8.270 nan 0.000 0.437 552 L N 0.618 121.797 121.223 -0.072 0.000 2.456 552 L HA 0.048 4.388 4.340 0.000 0.000 0.224 552 L C 0.151 177.016 176.870 -0.009 0.000 1.148 552 L CA -0.043 54.782 54.840 -0.026 0.000 0.825 552 L CB -0.141 41.886 42.059 -0.054 0.000 0.937 552 L HN -0.047 nan 8.230 nan 0.000 0.450 553 V N 1.260 121.134 119.914 -0.067 0.000 2.403 553 V HA 0.282 4.402 4.120 0.000 0.000 0.265 553 V C 1.204 177.383 176.094 0.141 0.000 1.034 553 V CA 0.939 63.226 62.300 -0.022 0.000 1.036 553 V CB 0.031 31.797 31.823 -0.094 0.000 1.032 553 V HN 0.604 nan 8.190 nan 0.000 0.478 554 G N 3.318 112.200 108.800 0.136 0.000 2.231 554 G HA2 0.173 4.133 3.960 0.000 0.000 0.206 554 G HA3 0.173 4.133 3.960 0.000 0.000 0.206 554 G C 0.418 175.412 174.900 0.156 0.000 0.996 554 G CA -0.291 44.906 45.100 0.161 0.000 0.645 554 G HN 1.897 nan 8.290 nan 0.000 0.498 555 G N -0.554 108.349 108.800 0.172 0.000 2.376 555 G HA2 0.604 4.564 3.960 0.000 0.000 0.302 555 G HA3 0.604 4.564 3.960 0.000 0.000 0.302 555 G C -3.282 171.747 174.900 0.215 0.000 1.586 555 G CA 0.160 45.397 45.100 0.228 0.000 0.907 555 G HN 0.483 nan 8.290 nan 0.000 0.655 556 P HA 0.395 nan 4.420 nan 0.000 0.272 556 P C -0.276 177.058 177.300 0.056 0.000 1.240 556 P CA -0.282 62.895 63.100 0.130 0.000 0.791 556 P CB 1.074 32.777 31.700 0.006 0.000 0.978 557 M N 1.241 120.846 119.600 0.008 0.000 2.465 557 M HA 0.293 4.774 4.480 0.000 0.000 0.316 557 M C -0.821 175.494 176.300 0.024 0.000 1.121 557 M CA -0.704 54.613 55.300 0.028 0.000 0.934 557 M CB 1.602 34.235 32.600 0.056 0.000 1.692 557 M HN 0.089 nan 8.290 nan 0.000 0.444 558 D N 2.672 123.093 120.400 0.036 0.000 2.522 558 D HA 0.058 4.698 4.640 0.000 0.000 0.218 558 D C -0.036 176.313 176.300 0.083 0.000 1.149 558 D CA 0.111 54.153 54.000 0.070 0.000 0.981 558 D CB 0.085 40.973 40.800 0.147 0.000 1.041 558 D HN 0.568 nan 8.370 nan 0.000 0.518 559 Y N 3.082 123.354 120.300 -0.047 0.000 2.544 559 Y HA 0.014 4.564 4.550 0.000 0.000 0.286 559 Y C 1.146 177.016 175.900 -0.049 0.000 1.141 559 Y CA 1.317 59.400 58.100 -0.028 0.000 1.299 559 Y CB -0.191 38.236 38.460 -0.056 0.000 1.030 559 Y HN 0.461 nan 8.280 nan 0.000 0.543 560 T N -0.698 113.769 114.554 -0.146 0.000 3.803 560 T HA -0.153 4.197 4.350 0.000 0.000 0.376 560 T C -2.198 172.348 174.700 -0.257 0.000 0.761 560 T CA 0.231 62.152 62.100 -0.299 0.000 1.962 560 T CB -2.250 66.285 68.868 -0.554 0.000 1.780 560 T HN 0.367 nan 8.240 nan 0.000 0.771 561 P HA 0.495 nan 4.420 nan 0.000 0.293 561 P C 1.287 178.557 177.300 -0.050 0.000 1.298 561 P CA 1.014 64.043 63.100 -0.120 0.000 0.757 561 P CB -0.145 31.391 31.700 -0.275 0.000 1.262 562 G N -1.355 107.500 108.800 0.091 0.000 2.140 562 G HA2 -0.132 3.828 3.960 0.000 0.000 0.211 562 G HA3 -0.132 3.828 3.960 0.000 0.000 0.211 562 G C -0.117 174.823 174.900 0.068 0.000 1.013 562 G CA -0.518 44.728 45.100 0.242 0.000 0.705 562 G HN 0.387 nan 8.290 nan 0.000 0.508 563 I N 0.912 121.479 120.570 -0.004 0.000 2.352 563 I HA 0.402 4.572 4.170 0.000 0.000 0.290 563 I C 1.100 177.336 176.117 0.197 0.000 1.036 563 I CA -0.644 60.589 61.300 -0.111 0.000 1.336 563 I CB 0.437 38.303 38.000 -0.222 0.000 1.407 563 I HN -0.056 nan 8.210 nan 0.000 0.497 564 F N 3.103 122.994 119.950 -0.099 0.000 2.315 564 F HA 0.093 4.620 4.527 0.000 0.000 0.284 564 F C 1.457 177.169 175.800 -0.147 0.000 1.049 564 F CA 0.303 58.206 58.000 -0.161 0.000 1.323 564 F CB -0.341 38.572 39.000 -0.145 0.000 1.113 564 F HN 0.362 nan 8.300 nan 0.000 0.544 565 E N 1.050 121.359 120.200 0.182 0.000 1.944 565 E HA 0.081 4.431 4.350 0.000 0.000 0.272 565 E C 0.869 177.580 176.600 0.184 0.000 1.195 565 E CA 0.067 56.587 56.400 0.200 0.000 0.926 565 E CB 0.272 30.110 29.700 0.230 0.000 1.051 565 E HN 0.280 nan 8.360 nan 0.000 0.404 566 T N 0.987 115.617 114.554 0.126 0.000 3.129 566 T HA 0.050 4.401 4.350 0.000 0.000 0.251 566 T C 0.395 175.096 174.700 0.002 0.000 1.117 566 T CA 0.085 62.224 62.100 0.066 0.000 1.034 566 T CB -0.127 68.741 68.868 0.000 0.000 0.968 566 T HN 0.329 nan 8.240 nan 0.000 0.526 567 H N 0.422 119.583 119.070 0.153 0.000 2.594 567 H HA 0.324 4.880 4.556 0.000 0.000 0.304 567 H C 0.594 175.980 175.328 0.096 0.000 1.068 567 H CA -0.910 55.209 56.048 0.119 0.000 1.308 567 H CB 1.198 31.017 29.762 0.096 0.000 1.409 567 H HN 0.246 nan 8.280 nan 0.000 0.460 568 C N 2.408 121.802 119.300 0.156 0.000 2.448 568 C HA -0.133 4.327 4.460 0.000 0.000 0.280 568 C C 2.302 177.291 174.990 -0.002 0.000 1.398 568 C CA 0.553 59.590 59.018 0.032 0.000 1.774 568 C CB -0.938 26.750 27.740 -0.086 0.000 1.888 568 C HN 0.814 nan 8.230 nan 0.000 0.519 569 N N 1.801 120.534 118.700 0.055 0.000 2.364 569 N HA -0.161 4.579 4.740 0.000 0.000 0.183 569 N C 1.229 176.740 175.510 0.003 0.000 1.022 569 N CA 1.257 54.317 53.050 0.016 0.000 0.883 569 N CB -0.621 37.881 38.487 0.025 0.000 0.965 569 N HN 0.490 nan 8.380 nan 0.000 0.438 570 K N -0.684 119.739 120.400 0.037 0.000 2.296 570 K HA 0.126 4.447 4.320 0.000 0.000 0.200 570 K C 1.524 178.119 176.600 -0.008 0.000 1.048 570 K CA 0.621 56.924 56.287 0.027 0.000 0.966 570 K CB -0.002 32.543 32.500 0.076 0.000 0.754 570 K HN 0.276 nan 8.250 nan 0.000 0.466 571 M N 0.289 119.864 119.600 -0.042 0.000 2.325 571 M HA -0.000 4.480 4.480 0.000 0.000 0.265 571 M C 0.462 176.681 176.300 -0.134 0.000 1.094 571 M CA 0.852 56.086 55.300 -0.111 0.000 1.161 571 M CB -0.449 32.014 32.600 -0.227 0.000 1.358 571 M HN -0.013 nan 8.290 nan 0.000 0.446 572 N N 0.227 118.848 118.700 -0.131 0.000 2.500 572 N HA 0.254 4.994 4.740 0.000 0.000 0.291 572 N C -2.533 172.930 175.510 -0.078 0.000 1.092 572 N CA -1.598 51.380 53.050 -0.120 0.000 0.890 572 N CB 1.945 40.334 38.487 -0.164 0.000 1.466 572 N HN -0.257 nan 8.380 nan 0.000 0.507 573 P HA 0.010 nan 4.420 nan 0.000 0.225 573 P C 0.552 177.833 177.300 -0.032 0.000 1.148 573 P CA 0.871 63.948 63.100 -0.038 0.000 0.779 573 P CB 0.298 31.977 31.700 -0.035 0.000 0.780 574 A N -1.568 121.227 122.820 -0.041 0.000 2.218 574 A HA 0.013 4.333 4.320 0.000 0.000 0.209 574 A C 1.144 178.713 177.584 -0.025 0.000 1.168 574 A CA 0.252 52.270 52.037 -0.031 0.000 0.804 574 A CB -0.753 18.226 19.000 -0.035 0.000 0.834 574 A HN 0.091 nan 8.150 nan 0.000 0.482 575 N N 0.791 119.469 118.700 -0.037 0.000 2.457 575 N HA 0.206 4.946 4.740 0.000 0.000 0.250 575 N C -0.648 174.864 175.510 0.003 0.000 0.982 575 N CA -0.217 52.816 53.050 -0.029 0.000 0.941 575 N CB 0.364 38.802 38.487 -0.081 0.000 1.120 575 N HN 0.247 nan 8.380 nan 0.000 0.505 576 N N 0.512 119.230 118.700 0.030 0.000 2.251 576 N HA 0.023 4.763 4.740 0.000 0.000 0.217 576 N C -0.236 175.330 175.510 0.094 0.000 1.124 576 N CA -0.181 52.907 53.050 0.065 0.000 0.843 576 N CB 0.431 38.954 38.487 0.060 0.000 1.024 576 N HN 0.319 nan 8.380 nan 0.000 0.501 577 S N 0.751 116.493 115.700 0.070 0.000 2.562 577 S HA 0.042 4.513 4.470 0.000 0.000 0.281 577 S C -0.226 174.435 174.600 0.102 0.000 1.333 577 S CA -0.103 58.145 58.200 0.080 0.000 1.052 577 S CB 0.673 63.898 63.200 0.041 0.000 0.884 577 S HN 0.266 nan 8.310 nan 0.000 0.506 578 Q N 3.627 123.496 119.800 0.115 0.000 2.321 578 Q HA 0.445 4.785 4.340 0.000 0.000 0.270 578 Q C -1.325 174.730 176.000 0.091 0.000 1.032 578 Q CA -0.823 55.037 55.803 0.095 0.000 0.784 578 Q CB 1.520 30.341 28.738 0.139 0.000 1.264 578 Q HN 0.572 nan 8.270 nan 0.000 0.448 579 V N 4.938 124.897 119.914 0.075 0.000 2.493 579 V HA 0.024 4.144 4.120 0.000 0.000 0.292 579 V C 0.554 176.669 176.094 0.035 0.000 1.016 579 V CA 0.285 62.622 62.300 0.063 0.000 1.097 579 V CB 0.257 32.130 31.823 0.084 0.000 0.947 579 V HN 0.685 nan 8.190 nan 0.000 0.479 580 R N 3.669 124.094 120.500 -0.125 0.000 4.164 580 R HA 0.369 4.709 4.340 0.000 0.000 0.195 580 R C 0.066 176.224 176.300 -0.236 0.000 1.712 580 R CA 0.152 55.985 56.100 -0.446 0.000 1.457 580 R CB -0.032 29.769 30.300 -0.831 0.000 1.387 580 R HN 0.641 nan 8.270 nan 0.000 0.785 581 S N -0.129 115.605 115.700 0.056 0.000 2.565 581 S HA 0.325 4.795 4.470 0.000 0.000 0.269 581 S C -0.373 174.344 174.600 0.195 0.000 1.153 581 S CA -0.607 57.662 58.200 0.115 0.000 0.835 581 S CB 1.589 64.838 63.200 0.081 0.000 1.122 581 S HN 0.487 nan 8.310 nan 0.000 0.462 582 T N 0.948 115.605 114.554 0.172 0.000 2.847 582 T HA 0.521 4.871 4.350 0.000 0.000 0.279 582 T C 1.700 176.440 174.700 0.066 0.000 0.984 582 T CA -0.676 61.501 62.100 0.128 0.000 0.988 582 T CB 0.299 69.248 68.868 0.135 0.000 1.040 582 T HN 0.529 nan 8.240 nan 0.000 0.528 583 I N 0.924 121.487 120.570 -0.010 0.000 2.226 583 I HA -0.120 4.050 4.170 0.000 0.000 0.245 583 I C 2.984 179.043 176.117 -0.096 0.000 1.100 583 I CA 1.589 62.800 61.300 -0.147 0.000 1.374 583 I CB -0.763 36.937 38.000 -0.500 0.000 1.057 583 I HN 0.885 nan 8.210 nan 0.000 0.413 584 A N 0.993 123.788 122.820 -0.041 0.000 1.933 584 A HA -0.248 4.072 4.320 0.000 0.000 0.218 584 A C 2.378 179.975 177.584 0.021 0.000 1.175 584 A CA 1.885 53.922 52.037 -0.001 0.000 0.628 584 A CB -0.625 18.434 19.000 0.097 0.000 0.814 584 A HN 0.455 nan 8.150 nan 0.000 0.444 585 R N -0.876 119.651 120.500 0.044 0.000 2.115 585 R HA -0.125 4.215 4.340 0.000 0.000 0.230 585 R C 1.997 178.332 176.300 0.058 0.000 1.111 585 R CA 1.454 57.573 56.100 0.031 0.000 0.976 585 R CB -0.304 30.019 30.300 0.038 0.000 0.870 585 R HN 0.417 nan 8.270 nan 0.000 0.445 586 Q N 0.912 120.778 119.800 0.110 0.000 2.096 586 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 586 Q C 2.258 178.419 176.000 0.269 0.000 0.982 586 Q CA 1.611 57.525 55.803 0.184 0.000 0.850 586 Q CB -0.263 28.644 28.738 0.281 0.000 0.901 586 Q HN 0.461 nan 8.270 nan 0.000 0.422 587 L N -0.011 121.359 121.223 0.244 0.000 2.046 587 L HA -0.165 4.176 4.340 0.000 0.000 0.208 587 L C 2.456 179.461 176.870 0.226 0.000 1.077 587 L CA 1.098 56.100 54.840 0.271 0.000 0.747 587 L CB -0.728 41.285 42.059 -0.075 0.000 0.896 587 L HN 0.116 nan 8.230 nan 0.000 0.432 588 A N 0.105 122.946 122.820 0.035 0.000 2.024 588 A HA -0.154 4.166 4.320 0.000 0.000 0.220 588 A C 2.225 179.841 177.584 0.055 0.000 1.164 588 A CA 1.328 53.356 52.037 -0.014 0.000 0.643 588 A CB -0.672 18.263 19.000 -0.108 0.000 0.806 588 A HN 0.410 nan 8.150 nan 0.000 0.451 589 L N -2.104 119.140 121.223 0.035 0.000 2.275 589 L HA -0.151 4.190 4.340 0.000 0.000 0.215 589 L C 2.039 178.829 176.870 -0.134 0.000 1.119 589 L CA 0.784 55.566 54.840 -0.096 0.000 0.790 589 L CB -0.574 41.392 42.059 -0.156 0.000 0.919 589 L HN 0.467 nan 8.230 nan 0.000 0.443 590 Y N -0.969 119.400 120.300 0.116 0.000 2.574 590 Y HA -0.135 4.415 4.550 0.000 0.000 0.294 590 Y C 2.149 178.133 175.900 0.140 0.000 1.142 590 Y CA 0.654 58.826 58.100 0.121 0.000 1.314 590 Y CB -0.147 38.390 38.460 0.128 0.000 0.991 590 Y HN -0.047 nan 8.280 nan 0.000 0.555 591 V N -2.096 117.948 119.914 0.216 0.000 3.151 591 V HA -0.082 4.038 4.120 0.000 0.000 0.241 591 V C 2.081 178.153 176.094 -0.037 0.000 1.173 591 V CA 1.478 63.824 62.300 0.077 0.000 1.154 591 V CB -0.236 31.650 31.823 0.105 0.000 0.898 591 V HN 0.425 nan 8.190 nan 0.000 0.473 592 T N -2.858 111.667 114.554 -0.049 0.000 3.067 592 T HA 0.143 4.493 4.350 0.000 0.000 0.257 592 T C 0.860 175.485 174.700 -0.125 0.000 1.105 592 T CA 0.454 62.491 62.100 -0.105 0.000 1.104 592 T CB -0.063 68.725 68.868 -0.134 0.000 0.925 592 T HN 0.116 nan 8.240 nan 0.000 0.498 593 M N 2.610 122.138 119.600 -0.121 0.000 2.628 593 M HA 0.346 4.826 4.480 0.000 0.000 0.327 593 M C -0.847 175.420 176.300 -0.054 0.000 1.223 593 M CA -1.727 53.487 55.300 -0.143 0.000 1.221 593 M CB -0.251 32.203 32.600 -0.243 0.000 1.202 593 M HN 0.344 nan 8.290 nan 0.000 0.473 594 Y N 2.038 122.299 120.300 -0.064 0.000 2.810 594 Y HA 0.193 4.744 4.550 0.000 0.000 0.332 594 Y C 0.052 175.990 175.900 0.063 0.000 1.243 594 Y CA 0.922 59.036 58.100 0.025 0.000 1.537 594 Y CB 0.469 38.948 38.460 0.031 0.000 1.265 594 Y HN 0.677 nan 8.280 nan 0.000 0.572 595 S N 6.814 121.896 115.700 -1.031 0.000 2.560 595 S HA 0.319 4.789 4.470 0.000 0.000 0.283 595 S C -2.514 171.680 174.600 -0.678 0.000 1.141 595 S CA -0.905 56.759 58.200 -0.894 0.000 0.902 595 S CB 1.621 64.604 63.200 -0.360 0.000 1.104 595 S HN 0.518 nan 8.310 nan 0.000 0.454 596 P HA 0.176 nan 4.420 nan 0.000 0.241 596 P C 0.058 177.139 177.300 -0.364 0.000 1.191 596 P CA 0.189 63.006 63.100 -0.472 0.000 0.771 596 P CB -0.016 31.191 31.700 -0.823 0.000 0.929 597 L N 0.816 121.859 121.223 -0.300 0.000 2.316 597 L HA 0.440 4.781 4.340 0.000 0.000 0.280 597 L C -0.928 175.963 176.870 0.034 0.000 1.006 597 L CA -0.255 54.514 54.840 -0.118 0.000 0.836 597 L CB 1.250 43.224 42.059 -0.142 0.000 1.221 597 L HN -0.248 nan 8.230 nan 0.000 0.418 598 Q N 6.002 125.889 119.800 0.146 0.000 2.310 598 Q HA 0.387 4.727 4.340 0.000 0.000 0.270 598 Q C -1.043 175.019 176.000 0.105 0.000 1.025 598 Q CA -0.320 55.564 55.803 0.134 0.000 0.772 598 Q CB 2.747 31.582 28.738 0.162 0.000 1.253 598 Q HN 0.766 nan 8.270 nan 0.000 0.450 599 M N 1.393 120.882 119.600 -0.184 0.000 2.367 599 M HA 0.592 5.072 4.480 0.000 0.000 0.339 599 M C -0.780 175.449 176.300 -0.118 0.000 1.177 599 M CA -0.481 54.407 55.300 -0.687 0.000 1.068 599 M CB 1.309 33.270 32.600 -1.065 0.000 1.602 599 M HN 0.682 nan 8.290 nan 0.000 0.457 600 A N 3.257 126.040 122.820 -0.060 0.000 2.341 600 A HA 0.649 4.969 4.320 0.000 0.000 0.326 600 A C 0.385 178.004 177.584 0.059 0.000 1.402 600 A CA -0.347 51.760 52.037 0.115 0.000 0.957 600 A CB 0.167 19.232 19.000 0.108 0.000 1.151 600 A HN 1.019 nan 8.150 nan 0.000 0.533 601 A N 1.975 124.791 122.820 -0.007 0.000 2.132 601 A HA 0.141 4.461 4.320 0.000 0.000 0.213 601 A C 0.944 178.396 177.584 -0.219 0.000 1.154 601 A CA 0.396 52.356 52.037 -0.128 0.000 0.753 601 A CB -0.110 18.759 19.000 -0.220 0.000 0.826 601 A HN 0.695 nan 8.150 nan 0.000 0.469 602 D N 0.283 120.463 120.400 -0.367 0.000 2.363 602 D HA 0.277 4.917 4.640 0.000 0.000 0.240 602 D C 0.572 176.563 176.300 -0.515 0.000 1.236 602 D CA -0.164 53.422 54.000 -0.690 0.000 0.927 602 D CB 0.529 40.679 40.800 -1.083 0.000 1.150 602 D HN 0.417 nan 8.370 nan 0.000 0.458 603 I N -1.743 118.595 120.570 -0.385 0.000 2.662 603 I HA 0.250 4.420 4.170 0.000 0.000 0.291 603 I C -1.818 173.906 176.117 -0.656 0.000 1.046 603 I CA -1.686 59.411 61.300 -0.339 0.000 1.361 603 I CB 0.727 38.634 38.000 -0.154 0.000 1.429 603 I HN 0.108 nan 8.210 nan 0.000 0.558 604 P HA -0.178 nan 4.420 nan 0.000 0.216 604 P C 1.229 178.093 177.300 -0.726 0.000 1.153 604 P CA 1.609 63.989 63.100 -1.200 0.000 0.858 604 P CB 0.102 30.955 31.700 -1.412 0.000 0.789 605 E N -0.751 119.175 120.200 -0.457 0.000 2.086 605 E HA -0.242 4.108 4.350 0.000 0.000 0.200 605 E C 1.765 178.251 176.600 -0.191 0.000 1.012 605 E CA 1.402 57.654 56.400 -0.248 0.000 0.812 605 E CB -0.496 29.100 29.700 -0.175 0.000 0.743 605 E HN 0.264 nan 8.360 nan 0.000 0.453 606 N N -0.348 118.205 118.700 -0.245 0.000 2.309 606 N HA -0.129 4.611 4.740 0.000 0.000 0.182 606 N C 1.482 177.000 175.510 0.015 0.000 1.018 606 N CA 0.920 53.911 53.050 -0.099 0.000 0.876 606 N CB -0.234 38.171 38.487 -0.137 0.000 0.972 606 N HN 0.253 nan 8.380 nan 0.000 0.434 607 Y N 1.558 121.742 120.300 -0.193 0.000 2.314 607 Y HA 0.042 4.592 4.550 0.000 0.000 0.293 607 Y C 2.056 177.909 175.900 -0.077 0.000 1.129 607 Y CA 0.503 58.421 58.100 -0.302 0.000 1.201 607 Y CB -0.168 37.668 38.460 -1.039 0.000 0.999 607 Y HN 0.084 nan 8.280 nan 0.000 0.541 608 E N -0.125 120.104 120.200 0.048 0.000 2.418 608 E HA -0.130 4.220 4.350 0.000 0.000 0.197 608 E C 1.884 178.519 176.600 0.059 0.000 1.026 608 E CA 0.341 56.797 56.400 0.093 0.000 0.862 608 E CB -0.085 29.658 29.700 0.072 0.000 0.799 608 E HN 0.402 nan 8.360 nan 0.000 0.518 609 R N -0.510 119.998 120.500 0.014 0.000 2.299 609 R HA 0.023 4.363 4.340 0.000 0.000 0.197 609 R C 0.060 176.068 176.300 -0.487 0.000 0.971 609 R CA 0.430 56.374 56.100 -0.259 0.000 1.030 609 R CB 0.306 30.385 30.300 -0.368 0.000 0.932 609 R HN -0.042 nan 8.270 nan 0.000 0.477 610 F N -1.234 118.873 119.950 0.262 0.000 2.505 610 F HA 0.219 4.746 4.527 0.000 0.000 0.383 610 F C 0.624 176.657 175.800 0.388 0.000 1.509 610 F CA -0.504 57.682 58.000 0.309 0.000 1.101 610 F CB 0.786 39.932 39.000 0.244 0.000 1.367 610 F HN -0.141 nan 8.300 nan 0.000 0.523 611 M N 0.532 120.389 119.600 0.428 0.000 2.358 611 M HA -0.138 4.343 4.480 0.000 0.000 0.264 611 M C 1.869 178.433 176.300 0.441 0.000 1.064 611 M CA 1.391 56.947 55.300 0.427 0.000 1.093 611 M CB -0.679 32.095 32.600 0.290 0.000 1.401 611 M HN 0.367 nan 8.290 nan 0.000 0.440 612 D N 0.080 120.721 120.400 0.403 0.000 2.123 612 D HA -0.082 4.559 4.640 0.000 0.000 0.200 612 D C 1.764 178.346 176.300 0.470 0.000 0.976 612 D CA 1.566 55.797 54.000 0.384 0.000 0.831 612 D CB -0.624 40.378 40.800 0.337 0.000 0.974 612 D HN 0.237 nan 8.370 nan 0.000 0.469 613 A N 0.050 123.121 122.820 0.419 0.000 1.930 613 A HA -0.054 4.266 4.320 0.000 0.000 0.217 613 A C 2.051 179.896 177.584 0.435 0.000 1.175 613 A CA 0.993 53.169 52.037 0.231 0.000 0.627 613 A CB -1.250 17.451 19.000 -0.497 0.000 0.815 613 A HN 0.223 nan 8.150 nan 0.000 0.443 614 F N 0.799 121.017 119.950 0.447 0.000 2.250 614 F HA -0.212 4.315 4.527 0.000 0.000 0.301 614 F C 2.275 178.127 175.800 0.086 0.000 1.077 614 F CA 1.894 60.070 58.000 0.294 0.000 1.348 614 F CB -0.429 38.694 39.000 0.205 0.000 1.040 614 F HN 0.332 nan 8.300 nan 0.000 0.509 615 Q N -0.298 119.600 119.800 0.164 0.000 2.197 615 Q HA -0.281 4.059 4.340 0.000 0.000 0.207 615 Q C 2.058 177.997 176.000 -0.101 0.000 0.984 615 Q CA 2.042 57.876 55.803 0.050 0.000 0.869 615 Q CB -0.950 27.947 28.738 0.265 0.000 0.906 615 Q HN 0.497 nan 8.270 nan 0.000 0.426 616 F N -0.365 119.383 119.950 -0.337 0.000 2.186 616 F HA -0.066 4.462 4.527 0.000 0.000 0.299 616 F C 1.605 177.107 175.800 -0.496 0.000 1.090 616 F CA 1.168 58.866 58.000 -0.504 0.000 1.307 616 F CB -0.046 38.365 39.000 -0.982 0.000 1.019 616 F HN 0.102 nan 8.300 nan 0.000 0.489 617 I N -0.053 120.138 120.570 -0.631 0.000 2.394 617 I HA -0.263 3.907 4.170 0.000 0.000 0.251 617 I C 2.164 177.684 176.117 -0.995 0.000 1.136 617 I CA 1.196 61.914 61.300 -0.970 0.000 1.425 617 I CB -0.489 36.902 38.000 -1.015 0.000 1.079 617 I HN 0.080 nan 8.210 nan 0.000 0.425 618 K N 0.500 120.348 120.400 -0.919 0.000 2.103 618 K HA -0.137 4.183 4.320 0.000 0.000 0.204 618 K C 1.470 177.714 176.600 -0.594 0.000 1.052 618 K CA 1.218 57.044 56.287 -0.769 0.000 0.945 618 K CB -0.022 32.155 32.500 -0.539 0.000 0.722 618 K HN 0.247 nan 8.250 nan 0.000 0.443 619 D N 0.400 120.484 120.400 -0.526 0.000 2.183 619 D HA -0.049 4.591 4.640 0.000 0.000 0.205 619 D C 0.508 176.460 176.300 -0.580 0.000 0.962 619 D CA 0.252 54.026 54.000 -0.376 0.000 0.849 619 D CB -0.112 40.611 40.800 -0.128 0.000 0.978 619 D HN -0.126 nan 8.370 nan 0.000 0.488 620 V N 1.050 120.423 119.914 -0.901 0.000 2.694 620 V HA 0.235 4.355 4.120 0.000 0.000 0.306 620 V C 0.390 175.981 176.094 -0.838 0.000 1.054 620 V CA -0.249 61.369 62.300 -1.137 0.000 1.161 620 V CB 0.637 31.846 31.823 -1.024 0.000 0.916 620 V HN 0.180 nan 8.190 nan 0.000 0.490 621 A N 5.842 128.108 122.820 -0.923 0.000 2.240 621 A HA 0.686 5.006 4.320 0.000 0.000 0.292 621 A C 0.463 177.606 177.584 -0.734 0.000 1.121 621 A CA -0.366 51.197 52.037 -0.789 0.000 0.851 621 A CB 0.651 19.103 19.000 -0.915 0.000 1.167 621 A HN 0.936 nan 8.150 nan 0.000 0.503 622 L N -1.253 119.516 121.223 -0.757 0.000 2.966 622 L HA 0.344 4.684 4.340 0.000 0.000 0.262 622 L C -0.310 176.173 176.870 -0.644 0.000 1.165 622 L CA 0.194 54.738 54.840 -0.494 0.000 0.978 622 L CB 0.378 42.247 42.059 -0.317 0.000 1.337 622 L HN 0.635 nan 8.230 nan 0.000 0.563 623 D N -0.984 118.719 120.400 -1.162 0.000 2.661 623 D HA 0.463 5.103 4.640 0.000 0.000 0.228 623 D C -1.986 173.694 176.300 -1.033 0.000 1.210 623 D CA -0.196 53.322 54.000 -0.804 0.000 0.826 623 D CB 1.843 42.457 40.800 -0.310 0.000 1.542 623 D HN -0.130 nan 8.370 nan 0.000 0.447 624 W N 1.370 122.668 121.300 -0.003 0.000 3.129 624 W HA 0.333 4.993 4.660 0.000 0.000 0.333 624 W C 0.371 176.814 176.519 -0.127 0.000 1.141 624 W CA -0.589 56.705 57.345 -0.085 0.000 1.224 624 W CB 1.698 31.103 29.460 -0.091 0.000 1.393 624 W HN 0.165 nan 8.180 nan 0.000 0.499 625 D N 0.845 121.277 120.400 0.053 0.000 2.271 625 D HA 0.026 4.666 4.640 0.000 0.000 0.206 625 D C -0.096 176.165 176.300 -0.065 0.000 0.967 625 D CA 1.180 55.156 54.000 -0.039 0.000 0.867 625 D CB 0.682 41.434 40.800 -0.079 0.000 0.960 625 D HN 0.452 nan 8.370 nan 0.000 0.509 626 E N -0.713 119.426 120.200 -0.101 0.000 2.356 626 E HA 0.401 4.751 4.350 0.000 0.000 0.275 626 E C -1.126 175.361 176.600 -0.189 0.000 0.904 626 E CA -0.446 55.875 56.400 -0.132 0.000 0.757 626 E CB 2.596 32.221 29.700 -0.126 0.000 1.232 626 E HN -0.235 nan 8.360 nan 0.000 0.442 627 T N 1.832 116.249 114.554 -0.229 0.000 2.881 627 T HA 0.334 4.684 4.350 0.000 0.000 0.290 627 T C -0.983 173.443 174.700 -0.456 0.000 1.000 627 T CA -0.779 61.068 62.100 -0.422 0.000 0.978 627 T CB 0.984 69.478 68.868 -0.623 0.000 0.997 627 T HN 0.255 nan 8.240 nan 0.000 0.443 628 N N 2.331 120.747 118.700 -0.474 0.000 2.443 628 N HA 0.258 4.998 4.740 0.000 0.000 0.269 628 N C -1.503 173.687 175.510 -0.534 0.000 0.985 628 N CA -0.577 52.223 53.050 -0.418 0.000 0.921 628 N CB 0.549 38.828 38.487 -0.347 0.000 1.195 628 N HN 0.468 nan 8.380 nan 0.000 0.492 629 Y N 4.096 124.301 120.300 -0.158 0.000 2.539 629 Y HA 0.167 4.717 4.550 0.000 0.000 0.352 629 Y C 1.594 177.420 175.900 -0.124 0.000 1.004 629 Y CA -0.297 57.705 58.100 -0.164 0.000 1.278 629 Y CB 0.662 39.016 38.460 -0.178 0.000 1.136 629 Y HN 0.413 nan 8.280 nan 0.000 0.528 630 L N 1.875 123.082 121.223 -0.028 0.000 2.084 630 L HA 0.064 4.404 4.340 0.000 0.000 0.202 630 L C 0.271 177.165 176.870 0.039 0.000 1.074 630 L CA 1.071 55.898 54.840 -0.022 0.000 0.757 630 L CB 0.019 42.048 42.059 -0.051 0.000 0.918 630 L HN 0.537 nan 8.230 nan 0.000 0.444 631 E N -0.950 119.290 120.200 0.067 0.000 2.367 631 E HA 0.735 5.085 4.350 0.000 0.000 0.273 631 E C -1.200 175.456 176.600 0.094 0.000 0.903 631 E CA -0.750 55.731 56.400 0.134 0.000 0.764 631 E CB 2.562 32.396 29.700 0.222 0.000 1.252 631 E HN 0.101 nan 8.360 nan 0.000 0.446 632 A N 1.891 124.735 122.820 0.041 0.000 2.513 632 A HA 0.597 4.917 4.320 0.000 0.000 0.296 632 A C -1.602 175.766 177.584 -0.360 0.000 1.052 632 A CA -0.607 51.359 52.037 -0.118 0.000 0.714 632 A CB 1.797 20.772 19.000 -0.041 0.000 1.279 632 A HN 0.577 nan 8.150 nan 0.000 0.397 633 E N 2.915 122.699 120.200 -0.694 0.000 2.313 633 E HA 0.551 4.901 4.350 0.000 0.000 0.280 633 E C -3.038 173.140 176.600 -0.704 0.000 0.898 633 E CA -1.644 54.310 56.400 -0.743 0.000 0.803 633 E CB 2.599 31.790 29.700 -0.847 0.000 1.286 633 E HN 0.348 nan 8.360 nan 0.000 0.401 634 P HA 0.178 nan 4.420 nan 0.000 0.268 634 P C 0.730 177.672 177.300 -0.597 0.000 1.204 634 P CA 1.218 63.610 63.100 -1.180 0.000 0.768 634 P CB 1.028 31.471 31.700 -2.095 0.000 0.842 635 G N 2.943 111.499 108.800 -0.407 0.000 2.225 635 G HA2 -0.270 3.690 3.960 0.000 0.000 0.254 635 G HA3 -0.270 3.690 3.960 0.000 0.000 0.254 635 G C 0.706 175.565 174.900 -0.068 0.000 0.988 635 G CA 0.425 45.405 45.100 -0.200 0.000 0.625 635 G HN 0.561 nan 8.290 nan 0.000 0.527 636 E N -1.675 118.436 120.200 -0.148 0.000 2.378 636 E HA 0.408 4.758 4.350 0.000 0.000 0.200 636 E C 0.443 177.053 176.600 0.017 0.000 0.882 636 E CA 0.688 57.074 56.400 -0.023 0.000 1.061 636 E CB 0.681 30.378 29.700 -0.004 0.000 1.049 636 E HN 0.876 nan 8.360 nan 0.000 0.494 637 Y N -0.895 119.323 120.300 -0.136 0.000 2.641 637 Y HA 0.646 5.196 4.550 0.000 0.000 0.333 637 Y C -1.435 174.346 175.900 -0.198 0.000 1.174 637 Y CA -1.291 56.669 58.100 -0.233 0.000 1.057 637 Y CB 1.147 39.273 38.460 -0.557 0.000 1.322 637 Y HN -0.186 nan 8.280 nan 0.000 0.457 638 I N 2.027 122.560 120.570 -0.062 0.000 2.644 638 I HA 0.513 4.684 4.170 0.000 0.000 0.291 638 I C -1.308 174.765 176.117 -0.073 0.000 1.180 638 I CA -0.668 60.582 61.300 -0.083 0.000 1.040 638 I CB 2.857 40.770 38.000 -0.145 0.000 1.255 638 I HN 0.813 nan 8.210 nan 0.000 0.422 639 T N 6.586 121.118 114.554 -0.036 0.000 2.879 639 T HA 0.695 5.045 4.350 0.000 0.000 0.290 639 T C -0.508 174.157 174.700 -0.058 0.000 0.993 639 T CA -0.442 61.625 62.100 -0.054 0.000 0.975 639 T CB 1.638 70.517 68.868 0.019 0.000 0.981 639 T HN 0.267 nan 8.240 nan 0.000 0.439 640 I N 1.939 122.447 120.570 -0.103 0.000 2.569 640 I HA 0.675 4.845 4.170 0.000 0.000 0.290 640 I C -0.430 175.564 176.117 -0.205 0.000 1.088 640 I CA -1.227 59.962 61.300 -0.185 0.000 1.047 640 I CB 2.031 39.911 38.000 -0.200 0.000 1.237 640 I HN 0.720 nan 8.210 nan 0.000 0.421 641 A N 6.655 129.286 122.820 -0.317 0.000 2.318 641 A HA 0.867 5.188 4.320 0.000 0.000 0.324 641 A C -0.583 176.858 177.584 -0.239 0.000 1.170 641 A CA -0.595 51.269 52.037 -0.289 0.000 0.810 641 A CB 0.971 19.502 19.000 -0.781 0.000 1.198 641 A HN 0.778 nan 8.150 nan 0.000 0.484 642 R N 1.435 121.839 120.500 -0.160 0.000 2.628 642 R HA 0.424 4.764 4.340 0.000 0.000 0.288 642 R C -0.876 175.325 176.300 -0.165 0.000 0.980 642 R CA -0.784 55.076 56.100 -0.400 0.000 0.891 642 R CB 2.624 32.140 30.300 -1.307 0.000 1.188 642 R HN 0.714 nan 8.270 nan 0.000 0.450 643 K N 1.995 122.111 120.400 -0.473 0.000 2.253 643 K HA 0.358 4.678 4.320 0.000 0.000 0.277 643 K C -0.456 176.155 176.600 0.019 0.000 1.053 643 K CA -0.277 55.531 56.287 -0.797 0.000 0.892 643 K CB 1.262 32.862 32.500 -1.500 0.000 1.102 643 K HN 0.749 nan 8.250 nan 0.000 0.469 644 A N 4.576 127.507 122.820 0.184 0.000 2.520 644 A HA 0.014 4.334 4.320 0.000 0.000 0.245 644 A C -0.030 177.501 177.584 -0.088 0.000 1.072 644 A CA 0.000 52.077 52.037 0.066 0.000 0.761 644 A CB 0.044 19.089 19.000 0.075 0.000 1.004 644 A HN 0.875 nan 8.150 nan 0.000 0.499 645 K N 2.457 122.753 120.400 -0.173 0.000 2.504 645 K HA -0.028 4.293 4.320 0.000 0.000 0.278 645 K C -0.488 176.047 176.600 -0.109 0.000 1.025 645 K CA 0.875 57.082 56.287 -0.133 0.000 1.093 645 K CB -0.028 32.376 32.500 -0.159 0.000 0.873 645 K HN 0.762 nan 8.250 nan 0.000 0.483 646 D N 1.379 121.732 120.400 -0.078 0.000 2.945 646 D HA -0.171 4.469 4.640 0.000 0.000 0.225 646 D C -0.236 176.037 176.300 -0.046 0.000 1.158 646 D CA 1.777 55.743 54.000 -0.057 0.000 0.805 646 D CB -1.439 39.326 40.800 -0.057 0.000 1.098 646 D HN 0.802 nan 8.370 nan 0.000 0.426 647 T N -3.925 110.603 114.554 -0.044 0.000 2.838 647 T HA 0.534 4.884 4.350 0.000 0.000 0.292 647 T C -0.254 174.443 174.700 -0.005 0.000 1.113 647 T CA -0.753 61.339 62.100 -0.014 0.000 1.008 647 T CB 2.662 71.534 68.868 0.007 0.000 1.259 647 T HN -0.198 nan 8.240 nan 0.000 0.520 648 D N 0.136 120.569 120.400 0.054 0.000 2.643 648 D HA 0.249 4.889 4.640 0.000 0.000 0.244 648 D C -0.869 175.586 176.300 0.257 0.000 1.257 648 D CA -0.377 53.706 54.000 0.138 0.000 0.831 648 D CB -0.184 40.753 40.800 0.227 0.000 1.043 648 D HN 0.404 nan 8.370 nan 0.000 0.488 649 D N 0.395 120.876 120.400 0.135 0.000 2.255 649 D HA 0.256 4.896 4.640 0.000 0.000 0.249 649 D C -0.251 176.089 176.300 0.066 0.000 1.078 649 D CA 0.021 54.120 54.000 0.165 0.000 0.896 649 D CB 0.620 41.504 40.800 0.139 0.000 1.194 649 D HN 0.170 nan 8.370 nan 0.000 0.429 650 W N 0.997 122.286 121.300 -0.019 0.000 2.781 650 W HA 0.461 5.122 4.660 0.000 0.000 0.345 650 W C -0.789 175.588 176.519 -0.236 0.000 1.085 650 W CA -0.759 56.617 57.345 0.053 0.000 1.198 650 W CB 1.101 30.663 29.460 0.170 0.000 1.423 650 W HN 0.198 nan 8.180 nan 0.000 0.532 651 Y N 1.126 121.690 120.300 0.440 0.000 2.373 651 Y HA 0.612 5.162 4.550 0.000 0.000 0.336 651 Y C -0.271 175.787 175.900 0.265 0.000 0.979 651 Y CA -1.216 57.112 58.100 0.381 0.000 1.080 651 Y CB 1.611 40.296 38.460 0.375 0.000 1.190 651 Y HN -0.020 nan 8.280 nan 0.000 0.446 652 V N 2.219 122.386 119.914 0.422 0.000 2.715 652 V HA 0.944 5.064 4.120 0.000 0.000 0.310 652 V C 0.018 176.240 176.094 0.214 0.000 1.054 652 V CA -0.725 61.735 62.300 0.266 0.000 0.928 652 V CB 1.951 33.973 31.823 0.332 0.000 1.007 652 V HN 0.914 nan 8.190 nan 0.000 0.437 653 G N 0.926 109.763 108.800 0.063 0.000 2.682 653 G HA2 0.571 4.531 3.960 0.000 0.000 0.300 653 G HA3 0.571 4.531 3.960 0.000 0.000 0.300 653 G C -1.603 173.150 174.900 -0.245 0.000 1.391 653 G CA -0.471 44.589 45.100 -0.068 0.000 0.990 653 G HN 0.900 nan 8.290 nan 0.000 0.501 654 C N 1.213 120.212 119.300 -0.501 0.000 2.431 654 C HA 0.897 5.357 4.460 0.000 0.000 0.321 654 C C 0.012 174.787 174.990 -0.359 0.000 1.202 654 C CA -0.261 58.405 59.018 -0.586 0.000 1.398 654 C CB 0.763 27.683 27.740 -1.368 0.000 2.047 654 C HN 0.914 nan 8.230 nan 0.000 0.465 655 T N 3.656 118.089 114.554 -0.201 0.000 2.876 655 T HA 0.834 5.184 4.350 0.000 0.000 0.289 655 T C -0.575 174.095 174.700 -0.050 0.000 1.014 655 T CA 0.107 62.137 62.100 -0.116 0.000 0.986 655 T CB 1.369 70.172 68.868 -0.108 0.000 1.021 655 T HN 1.498 nan 8.240 nan 0.000 0.458 656 A N 2.677 125.498 122.820 0.003 0.000 2.515 656 A HA 0.918 5.239 4.320 0.000 0.000 0.296 656 A C 0.481 178.123 177.584 0.096 0.000 1.094 656 A CA -0.353 51.726 52.037 0.071 0.000 0.718 656 A CB 1.399 20.461 19.000 0.103 0.000 1.307 656 A HN 1.092 nan 8.150 nan 0.000 0.408 657 G N -0.668 108.217 108.800 0.143 0.000 2.666 657 G HA2 0.409 4.369 3.960 0.000 0.000 0.207 657 G HA3 0.409 4.369 3.960 0.000 0.000 0.207 657 G C 0.382 175.388 174.900 0.177 0.000 1.481 657 G CA 0.278 45.481 45.100 0.171 0.000 1.071 657 G HN 0.757 nan 8.290 nan 0.000 0.572 658 E N 0.300 120.618 120.200 0.196 0.000 2.208 658 E HA -0.071 4.279 4.350 0.000 0.000 0.193 658 E C 1.574 178.298 176.600 0.206 0.000 0.988 658 E CA 0.645 57.170 56.400 0.209 0.000 0.828 658 E CB 0.101 29.916 29.700 0.191 0.000 0.763 658 E HN 0.289 nan 8.360 nan 0.000 0.478 659 N N 0.400 119.217 118.700 0.195 0.000 2.336 659 N HA 0.061 4.801 4.740 0.000 0.000 0.189 659 N C 0.743 176.363 175.510 0.183 0.000 1.113 659 N CA 0.783 53.944 53.050 0.185 0.000 0.858 659 N CB 0.824 39.420 38.487 0.182 0.000 0.970 659 N HN 0.140 nan 8.380 nan 0.000 0.471 660 G N 0.941 109.837 108.800 0.160 0.000 2.641 660 G HA2 -0.279 3.681 3.960 0.000 0.000 0.254 660 G HA3 -0.279 3.681 3.960 0.000 0.000 0.254 660 G C -0.737 174.225 174.900 0.104 0.000 1.315 660 G CA 0.246 45.383 45.100 0.063 0.000 0.907 660 G HN 0.670 nan 8.290 nan 0.000 0.572 661 H N -1.385 117.563 119.070 -0.203 0.000 3.121 661 H HA 0.604 5.160 4.556 0.000 0.000 0.337 661 H C 0.001 175.252 175.328 -0.129 0.000 1.198 661 H CA 0.514 56.477 56.048 -0.142 0.000 1.274 661 H CB 1.284 30.951 29.762 -0.158 0.000 1.954 661 H HN 1.200 nan 8.280 nan 0.000 0.531 662 T N 1.898 116.032 114.554 -0.699 0.000 2.771 662 T HA 0.633 4.983 4.350 0.000 0.000 0.281 662 T C -0.464 173.866 174.700 -0.617 0.000 0.982 662 T CA -0.866 61.007 62.100 -0.378 0.000 0.978 662 T CB 1.201 70.001 68.868 -0.112 0.000 0.930 662 T HN 0.427 nan 8.240 nan 0.000 0.447 663 S N 2.679 118.253 115.700 -0.210 0.000 2.451 663 S HA 0.398 4.868 4.470 0.000 0.000 0.301 663 S C -0.085 174.474 174.600 -0.068 0.000 1.116 663 S CA -0.979 57.184 58.200 -0.062 0.000 1.093 663 S CB 0.761 64.071 63.200 0.184 0.000 1.017 663 S HN 0.632 nan 8.310 nan 0.000 0.482 664 K N 3.402 123.764 120.400 -0.063 0.000 2.356 664 K HA 0.343 4.663 4.320 0.000 0.000 0.243 664 K C -0.860 175.687 176.600 -0.088 0.000 1.072 664 K CA -0.206 56.042 56.287 -0.065 0.000 1.014 664 K CB 0.507 32.973 32.500 -0.057 0.000 1.523 664 K HN 0.477 nan 8.250 nan 0.000 0.455 665 L N 2.719 123.863 121.223 -0.131 0.000 2.331 665 L HA 0.301 4.642 4.340 0.000 0.000 0.278 665 L C -0.008 176.597 176.870 -0.442 0.000 1.106 665 L CA -0.757 53.902 54.840 -0.301 0.000 0.824 665 L CB 1.159 42.980 42.059 -0.396 0.000 1.142 665 L HN 0.147 nan 8.230 nan 0.000 0.443 666 V N 3.747 123.368 119.914 -0.489 0.000 2.513 666 V HA 0.294 4.414 4.120 0.000 0.000 0.299 666 V C -0.354 175.356 176.094 -0.640 0.000 1.035 666 V CA -0.244 61.813 62.300 -0.405 0.000 0.889 666 V CB 1.798 33.508 31.823 -0.188 0.000 0.988 666 V HN 0.454 nan 8.190 nan 0.000 0.440 667 F N 3.079 122.864 119.950 -0.276 0.000 2.942 667 F HA 0.294 4.821 4.527 0.000 0.000 0.324 667 F C 0.891 176.247 175.800 -0.740 0.000 1.265 667 F CA -0.884 56.724 58.000 -0.653 0.000 1.255 667 F CB 0.258 38.898 39.000 -0.600 0.000 1.048 667 F HN 0.637 nan 8.300 nan 0.000 0.512 668 D N -1.124 119.035 120.400 -0.401 0.000 2.388 668 D HA -0.039 4.601 4.640 0.000 0.000 0.221 668 D C 1.212 177.355 176.300 -0.262 0.000 1.133 668 D CA -0.199 53.633 54.000 -0.280 0.000 0.831 668 D CB -0.998 39.726 40.800 -0.126 0.000 0.962 668 D HN 0.381 nan 8.370 nan 0.000 0.502 669 F N -0.560 119.218 119.950 -0.286 0.000 2.789 669 F HA 0.311 4.838 4.527 0.000 0.000 0.300 669 F C 0.604 176.134 175.800 -0.449 0.000 1.132 669 F CA -0.793 56.974 58.000 -0.387 0.000 1.404 669 F CB -0.495 38.115 39.000 -0.650 0.000 1.114 669 F HN -0.220 nan 8.300 nan 0.000 0.584 670 L N 1.296 122.018 121.223 -0.835 0.000 2.436 670 L HA 0.239 4.579 4.340 0.000 0.000 0.265 670 L C 0.484 177.313 176.870 -0.069 0.000 1.168 670 L CA -0.483 54.039 54.840 -0.530 0.000 0.815 670 L CB 0.691 42.306 42.059 -0.741 0.000 1.109 670 L HN -0.014 nan 8.230 nan 0.000 0.462 671 T N 2.715 117.388 114.554 0.198 0.000 2.761 671 T HA 0.204 4.554 4.350 0.000 0.000 0.296 671 T C -2.263 172.512 174.700 0.126 0.000 0.934 671 T CA -0.988 61.223 62.100 0.185 0.000 1.091 671 T CB 0.702 69.708 68.868 0.231 0.000 0.896 671 T HN 0.323 nan 8.240 nan 0.000 0.515 672 P HA 0.152 nan 4.420 nan 0.000 0.264 672 P C 1.164 178.484 177.300 0.034 0.000 1.183 672 P CA 0.877 63.999 63.100 0.037 0.000 0.763 672 P CB 0.247 31.961 31.700 0.023 0.000 0.807 673 G N 1.621 110.433 108.800 0.020 0.000 2.267 673 G HA2 -0.276 3.684 3.960 0.000 0.000 0.257 673 G HA3 -0.276 3.684 3.960 0.000 0.000 0.257 673 G C 0.239 175.129 174.900 -0.016 0.000 0.998 673 G CA 0.099 45.200 45.100 0.002 0.000 0.620 673 G HN 0.549 nan 8.290 nan 0.000 0.529 674 K N 0.415 120.809 120.400 -0.010 0.000 2.090 674 K HA 0.575 4.895 4.320 0.000 0.000 0.249 674 K C 0.312 176.823 176.600 -0.148 0.000 0.995 674 K CA -0.404 55.810 56.287 -0.122 0.000 0.914 674 K CB 0.697 33.066 32.500 -0.219 0.000 1.057 674 K HN 0.253 nan 8.250 nan 0.000 0.462 675 Q N 1.260 120.899 119.800 -0.269 0.000 2.306 675 Q HA 0.358 4.698 4.340 0.000 0.000 0.265 675 Q C -1.347 174.422 176.000 -0.385 0.000 1.022 675 Q CA -0.696 54.993 55.803 -0.190 0.000 0.853 675 Q CB 1.743 30.419 28.738 -0.104 0.000 1.327 675 Q HN 0.474 nan 8.270 nan 0.000 0.449 676 Y N 0.350 120.613 120.300 -0.060 0.000 2.442 676 Y HA 0.434 4.984 4.550 0.000 0.000 0.344 676 Y C -0.217 175.644 175.900 -0.065 0.000 0.976 676 Y CA -0.828 57.239 58.100 -0.054 0.000 1.040 676 Y CB 1.505 39.920 38.460 -0.076 0.000 1.228 676 Y HN 0.454 nan 8.280 nan 0.000 0.451 677 I N 3.308 123.937 120.570 0.099 0.000 2.337 677 I HA 0.456 4.626 4.170 0.000 0.000 0.291 677 I C -0.002 176.145 176.117 0.050 0.000 1.046 677 I CA -0.057 61.274 61.300 0.051 0.000 1.324 677 I CB 0.532 38.553 38.000 0.034 0.000 1.409 677 I HN 0.666 nan 8.210 nan 0.000 0.494 678 A N 4.771 127.593 122.820 0.002 0.000 2.303 678 A HA 0.764 5.084 4.320 0.000 0.000 0.320 678 A C -0.247 177.334 177.584 -0.005 0.000 1.192 678 A CA -0.457 51.567 52.037 -0.022 0.000 0.821 678 A CB 0.797 19.718 19.000 -0.132 0.000 1.188 678 A HN 0.602 nan 8.150 nan 0.000 0.492 679 T N 2.239 116.826 114.554 0.056 0.000 2.791 679 T HA 0.462 4.812 4.350 0.000 0.000 0.288 679 T C -0.460 174.256 174.700 0.026 0.000 0.999 679 T CA -0.313 61.788 62.100 0.002 0.000 0.952 679 T CB 1.051 69.948 68.868 0.047 0.000 0.938 679 T HN 0.391 nan 8.240 nan 0.000 0.444 680 V N 4.750 124.612 119.914 -0.087 0.000 2.364 680 V HA 0.335 4.455 4.120 0.000 0.000 0.272 680 V C -0.939 175.108 176.094 -0.078 0.000 1.036 680 V CA -0.781 61.515 62.300 -0.007 0.000 0.880 680 V CB 0.077 31.884 31.823 -0.027 0.000 0.991 680 V HN 0.831 nan 8.190 nan 0.000 0.460 681 Y N 3.758 124.081 120.300 0.039 0.000 2.417 681 Y HA 0.723 5.273 4.550 0.000 0.000 0.336 681 Y C 0.477 176.426 175.900 0.081 0.000 0.961 681 Y CA -0.382 57.748 58.100 0.050 0.000 1.215 681 Y CB 1.448 39.880 38.460 -0.048 0.000 1.120 681 Y HN 0.712 nan 8.280 nan 0.000 0.499 682 A N 1.969 124.927 122.820 0.231 0.000 2.435 682 A HA 0.575 4.895 4.320 0.000 0.000 0.296 682 A C -1.034 176.683 177.584 0.221 0.000 1.147 682 A CA -1.032 51.133 52.037 0.213 0.000 0.775 682 A CB 0.954 20.029 19.000 0.125 0.000 1.340 682 A HN 0.570 nan 8.150 nan 0.000 0.427 683 D N 1.561 122.084 120.400 0.204 0.000 2.424 683 D HA 0.416 5.056 4.640 0.000 0.000 0.244 683 D C 0.836 177.228 176.300 0.155 0.000 1.134 683 D CA 0.772 54.884 54.000 0.187 0.000 0.881 683 D CB 1.238 42.143 40.800 0.174 0.000 1.191 683 D HN 0.750 nan 8.370 nan 0.000 0.445 684 A N 2.356 125.252 122.820 0.128 0.000 2.536 684 A HA -0.001 4.319 4.320 0.000 0.000 0.234 684 A C 1.474 179.112 177.584 0.090 0.000 1.076 684 A CA -0.036 52.048 52.037 0.077 0.000 0.769 684 A CB 0.246 19.271 19.000 0.041 0.000 1.020 684 A HN 0.516 nan 8.150 nan 0.000 0.508 685 K N 0.118 120.556 120.400 0.063 0.000 2.365 685 K HA -0.056 4.264 4.320 0.000 0.000 0.199 685 K C 0.404 177.038 176.600 0.055 0.000 1.045 685 K CA 1.337 57.661 56.287 0.061 0.000 0.962 685 K CB -0.635 31.876 32.500 0.018 0.000 0.759 685 K HN 0.868 nan 8.250 nan 0.000 0.469 686 D N 0.370 120.798 120.400 0.047 0.000 2.328 686 D HA 0.234 4.874 4.640 0.000 0.000 0.221 686 D C 0.638 176.970 176.300 0.054 0.000 1.072 686 D CA 0.129 54.153 54.000 0.039 0.000 0.850 686 D CB -0.135 40.678 40.800 0.022 0.000 0.922 686 D HN 0.460 nan 8.370 nan 0.000 0.516 687 A N 0.577 123.447 122.820 0.082 0.000 2.406 687 A HA 0.386 4.706 4.320 0.000 0.000 0.243 687 A C -0.312 177.323 177.584 0.085 0.000 1.082 687 A CA 0.036 52.129 52.037 0.093 0.000 0.786 687 A CB 0.279 19.354 19.000 0.125 0.000 1.029 687 A HN 0.207 nan 8.150 nan 0.000 0.495 688 D N -0.626 119.816 120.400 0.070 0.000 2.787 688 D HA 0.188 4.829 4.640 0.000 0.000 0.215 688 D C 0.828 177.150 176.300 0.037 0.000 1.246 688 D CA -0.368 53.648 54.000 0.027 0.000 0.798 688 D CB 0.257 41.014 40.800 -0.072 0.000 1.649 688 D HN 0.606 nan 8.370 nan 0.000 0.507 689 W N 4.362 125.693 121.300 0.051 0.000 2.338 689 W HA -0.124 4.536 4.660 0.000 0.000 0.304 689 W C 1.080 177.611 176.519 0.021 0.000 1.212 689 W CA 0.998 58.363 57.345 0.033 0.000 1.264 689 W CB -0.318 29.161 29.460 0.032 0.000 1.142 689 W HN 0.395 nan 8.180 nan 0.000 0.512 690 K N 0.375 120.261 120.400 -0.856 0.000 2.063 690 K HA -0.105 4.215 4.320 0.000 0.000 0.204 690 K C 2.115 178.523 176.600 -0.320 0.000 1.039 690 K CA 1.380 57.126 56.287 -0.902 0.000 0.957 690 K CB -0.027 31.526 32.500 -1.579 0.000 0.764 690 K HN -0.152 nan 8.250 nan 0.000 0.447 691 E N 0.112 120.146 120.200 -0.276 0.000 2.318 691 E HA -0.036 4.314 4.350 0.000 0.000 0.193 691 E C 0.064 176.654 176.600 -0.018 0.000 0.998 691 E CA 0.511 56.847 56.400 -0.106 0.000 0.859 691 E CB 0.272 29.908 29.700 -0.107 0.000 0.812 691 E HN 0.139 nan 8.360 nan 0.000 0.492 692 N N 0.056 118.751 118.700 -0.008 0.000 2.732 692 N HA 0.089 4.829 4.740 0.000 0.000 0.235 692 N C -2.391 173.162 175.510 0.071 0.000 1.466 692 N CA -1.052 52.024 53.050 0.044 0.000 0.751 692 N CB 1.086 39.593 38.487 0.034 0.000 1.317 692 N HN -0.203 nan 8.380 nan 0.000 0.525 693 P HA 0.024 nan 4.420 nan 0.000 0.234 693 P C 0.343 177.697 177.300 0.090 0.000 1.175 693 P CA 0.745 63.907 63.100 0.103 0.000 0.801 693 P CB 0.598 32.358 31.700 0.099 0.000 0.891 694 Q N -0.178 119.682 119.800 0.100 0.000 2.280 694 Q HA 0.319 4.659 4.340 0.000 0.000 0.202 694 Q C 0.326 176.445 176.000 0.199 0.000 0.903 694 Q CA -0.329 55.538 55.803 0.106 0.000 0.948 694 Q CB 0.203 29.019 28.738 0.130 0.000 1.058 694 Q HN 0.112 nan 8.270 nan 0.000 0.493 695 A N 1.272 124.184 122.820 0.153 0.000 2.260 695 A HA 0.504 4.824 4.320 0.000 0.000 0.312 695 A C -0.813 176.862 177.584 0.152 0.000 1.321 695 A CA -0.470 51.616 52.037 0.081 0.000 0.928 695 A CB -0.238 18.792 19.000 0.049 0.000 1.158 695 A HN 0.330 nan 8.150 nan 0.000 0.542 696 Y N 0.015 120.342 120.300 0.046 0.000 2.638 696 Y HA 0.846 5.397 4.550 0.000 0.000 0.339 696 Y C 0.064 175.997 175.900 0.056 0.000 1.084 696 Y CA -0.748 57.384 58.100 0.053 0.000 1.068 696 Y CB 1.096 39.584 38.460 0.046 0.000 1.294 696 Y HN 0.514 nan 8.280 nan 0.000 0.480 697 T N -0.318 114.335 114.554 0.166 0.000 2.912 697 T HA 0.785 5.135 4.350 0.000 0.000 0.288 697 T C -0.933 173.863 174.700 0.161 0.000 1.030 697 T CA -0.695 61.452 62.100 0.078 0.000 1.020 697 T CB 1.631 70.520 68.868 0.034 0.000 1.056 697 T HN 0.697 nan 8.240 nan 0.000 0.480 698 I N 1.608 122.220 120.570 0.069 0.000 2.418 698 I HA 0.449 4.619 4.170 0.000 0.000 0.287 698 I C -0.274 175.788 176.117 -0.092 0.000 1.008 698 I CA -0.829 60.430 61.300 -0.068 0.000 1.104 698 I CB 1.904 39.859 38.000 -0.074 0.000 1.264 698 I HN 0.524 nan 8.210 nan 0.000 0.438 699 K N 5.832 126.152 120.400 -0.132 0.000 2.397 699 K HA 0.510 4.830 4.320 0.000 0.000 0.253 699 K C -0.968 175.572 176.600 -0.099 0.000 0.932 699 K CA -0.951 55.284 56.287 -0.088 0.000 0.795 699 K CB 2.930 35.394 32.500 -0.060 0.000 1.159 699 K HN 0.380 nan 8.250 nan 0.000 0.424 700 K N 1.661 122.021 120.400 -0.067 0.000 2.413 700 K HA 0.583 4.903 4.320 0.000 0.000 0.257 700 K C -0.867 175.710 176.600 -0.039 0.000 0.946 700 K CA -0.520 55.737 56.287 -0.051 0.000 0.823 700 K CB 1.551 34.031 32.500 -0.034 0.000 1.109 700 K HN 0.836 nan 8.250 nan 0.000 0.427 701 G N 3.063 111.838 108.800 -0.041 0.000 2.749 701 G HA2 0.455 4.415 3.960 0.000 0.000 0.300 701 G HA3 0.455 4.415 3.960 0.000 0.000 0.300 701 G C -1.470 173.404 174.900 -0.043 0.000 1.352 701 G CA -0.844 44.231 45.100 -0.042 0.000 0.789 701 G HN 0.513 nan 8.290 nan 0.000 0.509 702 I N 0.535 121.078 120.570 -0.046 0.000 2.392 702 I HA 0.491 4.661 4.170 0.000 0.000 0.295 702 I C -0.294 175.779 176.117 -0.074 0.000 0.985 702 I CA -0.463 60.813 61.300 -0.040 0.000 1.221 702 I CB 1.596 39.580 38.000 -0.028 0.000 1.366 702 I HN 0.117 nan 8.210 nan 0.000 0.467 703 L N 5.106 126.286 121.223 -0.072 0.000 2.323 703 L HA 0.716 5.056 4.340 0.000 0.000 0.265 703 L C -0.213 176.636 176.870 -0.036 0.000 1.012 703 L CA -0.451 54.290 54.840 -0.166 0.000 0.820 703 L CB 2.453 44.254 42.059 -0.431 0.000 1.334 703 L HN 0.666 nan 8.230 nan 0.000 0.427 704 T N -3.484 111.014 114.554 -0.093 0.000 2.754 704 T HA 0.184 4.535 4.350 0.000 0.000 0.296 704 T C 0.347 174.984 174.700 -0.105 0.000 1.205 704 T CA -0.743 61.353 62.100 -0.007 0.000 1.009 704 T CB 1.177 70.055 68.868 0.016 0.000 1.368 704 T HN 0.614 nan 8.240 nan 0.000 0.509 705 N N 0.042 118.695 118.700 -0.077 0.000 2.571 705 N HA -0.045 4.695 4.740 0.000 0.000 0.189 705 N C 0.818 176.283 175.510 -0.075 0.000 1.154 705 N CA 0.339 53.309 53.050 -0.134 0.000 0.907 705 N CB -0.217 38.203 38.487 -0.113 0.000 0.977 705 N HN 0.615 nan 8.380 nan 0.000 0.449 706 K N -0.123 120.252 120.400 -0.042 0.000 2.361 706 K HA 0.173 4.493 4.320 0.000 0.000 0.194 706 K C 0.132 176.730 176.600 -0.002 0.000 1.032 706 K CA -0.109 56.164 56.287 -0.023 0.000 1.048 706 K CB 0.429 32.918 32.500 -0.018 0.000 0.842 706 K HN 0.055 nan 8.250 nan 0.000 0.526 707 S N 1.578 117.281 115.700 0.004 0.000 2.584 707 S HA 0.139 4.609 4.470 0.000 0.000 0.270 707 S C -0.028 174.683 174.600 0.184 0.000 1.346 707 S CA 0.152 58.379 58.200 0.045 0.000 1.018 707 S CB 0.760 63.921 63.200 -0.065 0.000 0.899 707 S HN 0.096 nan 8.310 nan 0.000 0.542 708 K N 0.974 121.464 120.400 0.149 0.000 2.426 708 K HA 0.639 4.959 4.320 0.000 0.000 0.251 708 K C -1.412 175.283 176.600 0.159 0.000 0.941 708 K CA -0.569 55.800 56.287 0.137 0.000 0.808 708 K CB 1.694 34.214 32.500 0.034 0.000 1.265 708 K HN 0.395 nan 8.250 nan 0.000 0.432 709 L N 2.293 123.605 121.223 0.149 0.000 2.470 709 L HA 0.393 4.733 4.340 0.000 0.000 0.268 709 L C -1.118 175.747 176.870 -0.008 0.000 0.964 709 L CA -1.046 53.849 54.840 0.092 0.000 0.839 709 L CB 2.053 44.224 42.059 0.187 0.000 1.276 709 L HN 0.554 nan 8.230 nan 0.000 0.403 710 N N 4.808 123.490 118.700 -0.029 0.000 2.426 710 N HA 0.706 5.446 4.740 0.000 0.000 0.275 710 N C -1.028 174.439 175.510 -0.070 0.000 1.019 710 N CA -0.235 52.786 53.050 -0.049 0.000 0.941 710 N CB 2.144 40.610 38.487 -0.035 0.000 1.123 710 N HN 0.408 nan 8.380 nan 0.000 0.486 711 L N 0.960 122.126 121.223 -0.096 0.000 2.393 711 L HA 0.400 4.740 4.340 0.000 0.000 0.260 711 L C -0.454 176.439 176.870 0.038 0.000 1.002 711 L CA -0.808 53.961 54.840 -0.118 0.000 0.818 711 L CB 2.837 44.607 42.059 -0.482 0.000 1.369 711 L HN 0.463 nan 8.230 nan 0.000 0.412 712 H N 1.699 120.776 119.070 0.012 0.000 2.658 712 H HA 0.608 5.165 4.556 0.000 0.000 0.337 712 H C -1.232 174.195 175.328 0.165 0.000 1.009 712 H CA -0.602 55.485 56.048 0.065 0.000 1.231 712 H CB 2.021 31.796 29.762 0.022 0.000 1.508 712 H HN 0.767 nan 8.280 nan 0.000 0.517 713 A N 4.219 126.919 122.820 -0.201 0.000 2.309 713 A HA 0.584 4.904 4.320 0.000 0.000 0.290 713 A C 0.403 177.768 177.584 -0.365 0.000 1.206 713 A CA 0.031 52.010 52.037 -0.097 0.000 0.850 713 A CB 0.078 19.091 19.000 0.021 0.000 1.118 713 A HN 0.837 nan 8.150 nan 0.000 0.523 714 A N 2.823 125.602 122.820 -0.068 0.000 2.346 714 A HA 0.361 4.681 4.320 0.000 0.000 0.255 714 A C 0.794 178.441 177.584 0.105 0.000 1.113 714 A CA -0.257 51.820 52.037 0.067 0.000 0.798 714 A CB -0.171 18.925 19.000 0.160 0.000 1.073 714 A HN 0.995 nan 8.150 nan 0.000 0.502 715 N N 0.224 119.032 118.700 0.181 0.000 2.374 715 N HA 0.212 4.953 4.740 0.000 0.000 0.269 715 N C 1.022 176.751 175.510 0.365 0.000 1.310 715 N CA 1.706 54.907 53.050 0.252 0.000 0.877 715 N CB -0.381 38.249 38.487 0.238 0.000 1.096 715 N HN 1.546 nan 8.380 nan 0.000 0.484 716 G N 1.925 110.900 108.800 0.293 0.000 2.249 716 G HA2 -0.163 3.798 3.960 0.000 0.000 0.273 716 G HA3 -0.163 3.798 3.960 0.000 0.000 0.273 716 G C 0.449 175.455 174.900 0.176 0.000 1.036 716 G CA 0.507 45.730 45.100 0.206 0.000 0.824 716 G HN 0.938 nan 8.290 nan 0.000 0.504 717 G N -1.837 107.044 108.800 0.136 0.000 3.209 717 G HA2 1.084 5.044 3.960 0.000 0.000 0.236 717 G HA3 1.084 5.044 3.960 0.000 0.000 0.236 717 G C 0.300 175.232 174.900 0.052 0.000 1.329 717 G CA 0.179 45.344 45.100 0.108 0.000 1.015 717 G HN 1.667 nan 8.290 nan 0.000 0.571 718 G N -2.186 106.645 108.800 0.052 0.000 2.335 718 G HA2 0.621 4.581 3.960 0.000 0.000 0.291 718 G HA3 0.621 4.581 3.960 0.000 0.000 0.291 718 G C -1.778 173.160 174.900 0.064 0.000 1.261 718 G CA 0.133 45.214 45.100 -0.032 0.000 0.871 718 G HN 1.667 nan 8.290 nan 0.000 0.491 719 Y N -2.423 117.888 120.300 0.019 0.000 2.656 719 Y HA 0.893 5.443 4.550 0.000 0.000 0.334 719 Y C -0.353 175.509 175.900 -0.064 0.000 1.179 719 Y CA -1.363 56.741 58.100 0.006 0.000 1.050 719 Y CB 1.212 39.700 38.460 0.047 0.000 1.308 719 Y HN 1.586 nan 8.280 nan 0.000 0.456 720 A N 1.908 124.774 122.820 0.078 0.000 2.475 720 A HA 0.899 5.219 4.320 0.000 0.000 0.301 720 A C -1.687 175.887 177.584 -0.017 0.000 1.059 720 A CA -0.894 50.988 52.037 -0.259 0.000 0.710 720 A CB 1.212 19.472 19.000 -1.233 0.000 1.288 720 A HN 0.754 nan 8.150 nan 0.000 0.408 721 I N 1.518 122.183 120.570 0.157 0.000 2.534 721 I HA 0.365 4.535 4.170 0.000 0.000 0.288 721 I C 0.138 176.568 176.117 0.521 0.000 1.077 721 I CA -0.526 60.985 61.300 0.351 0.000 1.051 721 I CB 2.532 40.705 38.000 0.288 0.000 1.234 721 I HN 0.651 nan 8.210 nan 0.000 0.425 722 S N 6.565 122.588 115.700 0.539 0.000 2.508 722 S HA 0.783 5.253 4.470 0.000 0.000 0.284 722 S C -0.543 174.080 174.600 0.039 0.000 1.192 722 S CA -0.596 57.731 58.200 0.211 0.000 1.070 722 S CB 1.273 64.666 63.200 0.323 0.000 1.004 722 S HN 0.512 nan 8.310 nan 0.000 0.493 723 I N 2.368 122.871 120.570 -0.112 0.000 2.521 723 I HA 0.324 4.494 4.170 0.000 0.000 0.277 723 I C -0.519 175.660 176.117 0.102 0.000 1.054 723 I CA -0.462 60.832 61.300 -0.010 0.000 1.117 723 I CB 1.284 39.248 38.000 -0.060 0.000 1.217 723 I HN 0.534 nan 8.210 nan 0.000 0.469 724 K N 5.039 125.527 120.400 0.148 0.000 2.213 724 K HA 0.348 4.668 4.320 0.000 0.000 0.270 724 K C -0.140 176.585 176.600 0.207 0.000 1.002 724 K CA -0.701 55.688 56.287 0.170 0.000 0.868 724 K CB 2.121 34.672 32.500 0.087 0.000 1.093 724 K HN 0.469 nan 8.250 nan 0.000 0.454 725 E N 2.434 122.731 120.200 0.161 0.000 2.452 725 E HA -0.028 4.322 4.350 0.000 0.000 0.261 725 E C -0.033 176.490 176.600 -0.128 0.000 0.987 725 E CA -0.189 56.086 56.400 -0.209 0.000 0.926 725 E CB 0.758 30.328 29.700 -0.216 0.000 0.934 725 E HN 0.211 nan 8.360 nan 0.000 0.452 726 V N 0.000 119.805 119.914 -0.182 0.000 2.409 726 V HA 0.000 4.120 4.120 0.000 0.000 0.244 726 V CA 0.000 62.242 62.300 -0.096 0.000 1.235 726 V CB 0.000 31.764 31.823 -0.099 0.000 1.184 726 V HN 0.000 nan 8.190 nan 0.000 0.556