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 2jke_1_B 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 0.000 176.034 176.000 0.057 0.000 1.003 22 Q CA 0.000 55.821 55.803 0.029 0.000 1.022 22 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 23 Q N 2.483 122.343 119.800 0.099 0.000 2.235 23 Q HA 0.512 4.847 4.340 -0.008 0.000 0.256 23 Q C -1.139 174.886 176.000 0.041 0.000 0.951 23 Q CA -0.400 55.453 55.803 0.083 0.000 0.890 23 Q CB 2.317 31.129 28.738 0.123 0.000 1.279 23 Q HN 0.496 nan 8.270 nan 0.000 0.444 24 K N 1.866 122.274 120.400 0.014 0.000 2.443 24 K HA 0.512 4.827 4.320 -0.008 0.000 0.252 24 K C -1.649 174.944 176.600 -0.011 0.000 0.933 24 K CA -0.688 55.598 56.287 -0.001 0.000 0.792 24 K CB 1.285 33.789 32.500 0.007 0.000 1.185 24 K HN 0.418 nan 8.250 nan 0.000 0.425 25 L N 2.703 123.912 121.223 -0.024 0.000 2.365 25 L HA 0.582 4.917 4.340 -0.008 0.000 0.273 25 L C -1.320 175.555 176.870 0.008 0.000 1.000 25 L CA 0.147 54.979 54.840 -0.014 0.000 0.819 25 L CB 2.312 44.347 42.059 -0.040 0.000 1.284 25 L HN 0.660 nan 8.230 nan 0.000 0.418 26 T N 2.041 116.604 114.554 0.014 0.000 2.887 26 T HA 0.541 4.886 4.350 -0.008 0.000 0.288 26 T C -0.298 174.413 174.700 0.017 0.000 1.021 26 T CA -0.435 61.677 62.100 0.021 0.000 1.000 26 T CB 1.486 70.363 68.868 0.014 0.000 1.034 26 T HN 0.796 nan 8.240 nan 0.000 0.467 27 S N 2.265 117.984 115.700 0.031 0.000 2.589 27 S HA 0.172 4.637 4.470 -0.008 0.000 0.265 27 S C -1.860 172.725 174.600 -0.025 0.000 1.342 27 S CA -0.882 57.326 58.200 0.013 0.000 1.005 27 S CB 0.217 63.456 63.200 0.065 0.000 0.909 27 S HN 0.355 nan 8.310 nan 0.000 0.555 28 P HA -0.105 nan 4.420 nan 0.000 0.218 28 P C 0.711 178.008 177.300 -0.006 0.000 1.148 28 P CA 1.494 64.535 63.100 -0.098 0.000 0.822 28 P CB -0.149 31.340 31.700 -0.352 0.000 0.784 29 D N -2.101 118.305 120.400 0.011 0.000 2.328 29 D HA -0.015 4.620 4.640 -0.008 0.000 0.221 29 D C 0.125 176.436 176.300 0.020 0.000 1.072 29 D CA -0.179 53.841 54.000 0.033 0.000 0.850 29 D CB -1.470 39.361 40.800 0.052 0.000 0.922 29 D HN 0.110 nan 8.370 nan 0.000 0.516 30 N N -0.834 117.875 118.700 0.015 0.000 2.863 30 N HA -0.250 4.485 4.740 -0.008 0.000 0.245 30 N C 0.360 175.868 175.510 -0.003 0.000 1.001 30 N CA 1.036 54.091 53.050 0.008 0.000 0.901 30 N CB -1.700 36.789 38.487 0.003 0.000 1.124 30 N HN 0.324 nan 8.380 nan 0.000 0.582 31 N N -0.468 118.230 118.700 -0.003 0.000 2.376 31 N HA 0.121 4.856 4.740 -0.008 0.000 0.177 31 N C -0.579 174.922 175.510 -0.015 0.000 1.024 31 N CA 0.508 53.522 53.050 -0.060 0.000 0.893 31 N CB 0.281 38.703 38.487 -0.109 0.000 0.980 31 N HN 0.074 nan 8.380 nan 0.000 0.439 32 L N 0.858 122.131 121.223 0.083 0.000 2.317 32 L HA 0.459 4.794 4.340 -0.008 0.000 0.281 32 L C -0.699 176.228 176.870 0.096 0.000 1.024 32 L CA -0.635 54.291 54.840 0.144 0.000 0.810 32 L CB 2.062 44.252 42.059 0.217 0.000 1.240 32 L HN -0.242 nan 8.230 nan 0.000 0.427 33 V N 3.499 123.469 119.914 0.095 0.000 2.577 33 V HA 0.500 4.615 4.120 -0.008 0.000 0.303 33 V C -0.320 175.819 176.094 0.074 0.000 1.042 33 V CA -0.521 61.818 62.300 0.065 0.000 0.872 33 V CB 1.887 33.734 31.823 0.041 0.000 0.998 33 V HN 0.735 nan 8.190 nan 0.000 0.423 34 M N 3.680 123.311 119.600 0.051 0.000 2.294 34 M HA 0.544 5.019 4.480 -0.008 0.000 0.335 34 M C -0.686 175.606 176.300 -0.013 0.000 1.079 34 M CA -0.060 55.263 55.300 0.038 0.000 0.982 34 M CB 1.791 34.396 32.600 0.009 0.000 1.651 34 M HN 0.735 nan 8.290 nan 0.000 0.437 35 T N 4.795 119.353 114.554 0.006 0.000 2.823 35 T HA 0.607 4.952 4.350 -0.008 0.000 0.279 35 T C -1.341 173.379 174.700 0.033 0.000 0.998 35 T CA -0.336 61.766 62.100 0.003 0.000 0.994 35 T CB 1.231 70.098 68.868 -0.003 0.000 0.960 35 T HN 0.542 nan 8.240 nan 0.000 0.448 36 F N 2.894 122.763 119.950 -0.136 0.000 2.576 36 F HA 0.666 5.188 4.527 -0.008 0.000 0.313 36 F C -0.823 174.948 175.800 -0.049 0.000 1.078 36 F CA -0.549 57.379 58.000 -0.120 0.000 0.921 36 F CB 1.676 40.529 39.000 -0.244 0.000 1.232 36 F HN 0.714 nan 8.300 nan 0.000 0.459 37 Q N 3.603 122.793 119.800 -1.017 0.000 2.702 37 Q HA 0.578 4.913 4.340 -0.008 0.000 0.289 37 Q C -1.981 173.543 176.000 -0.793 0.000 0.923 37 Q CA -1.265 54.130 55.803 -0.680 0.000 0.787 37 Q CB 1.968 30.556 28.738 -0.250 0.000 1.476 37 Q HN 0.767 nan 8.270 nan 0.000 0.402 38 V N -0.632 119.065 119.914 -0.362 0.000 2.567 38 V HA 0.525 4.641 4.120 -0.008 0.000 0.289 38 V C -0.104 175.928 176.094 -0.105 0.000 1.049 38 V CA -0.331 61.861 62.300 -0.179 0.000 0.969 38 V CB 0.975 32.805 31.823 0.011 0.000 0.995 38 V HN 0.928 nan 8.190 nan 0.000 0.471 39 D N 3.255 123.617 120.400 -0.063 0.000 2.398 39 D HA 0.131 4.766 4.640 -0.008 0.000 0.264 39 D C 1.357 177.652 176.300 -0.008 0.000 1.263 39 D CA 0.179 54.157 54.000 -0.037 0.000 1.037 39 D CB 0.449 41.233 40.800 -0.026 0.000 1.101 39 D HN 0.753 nan 8.370 nan 0.000 0.551 40 S N -1.993 113.704 115.700 -0.006 0.000 2.555 40 S HA -0.124 4.341 4.470 -0.008 0.000 0.230 40 S C 1.262 175.865 174.600 0.006 0.000 0.978 40 S CA 0.586 58.786 58.200 -0.000 0.000 0.934 40 S CB -0.409 62.789 63.200 -0.003 0.000 0.766 40 S HN 0.572 nan 8.310 nan 0.000 0.533 41 K N 0.591 120.999 120.400 0.013 0.000 2.414 41 K HA 0.332 4.647 4.320 -0.008 0.000 0.204 41 K C 0.834 177.449 176.600 0.024 0.000 1.026 41 K CA 0.403 56.698 56.287 0.014 0.000 1.108 41 K CB -0.248 32.266 32.500 0.023 0.000 0.855 41 K HN 0.463 nan 8.250 nan 0.000 0.517 42 G N 0.700 109.527 108.800 0.045 0.000 2.160 42 G HA2 -0.276 3.679 3.960 -0.008 0.000 0.244 42 G HA3 -0.276 3.679 3.960 -0.008 0.000 0.244 42 G C -0.068 174.944 174.900 0.186 0.000 1.022 42 G CA 0.167 45.325 45.100 0.097 0.000 0.741 42 G HN 0.446 nan 8.290 nan 0.000 0.508 43 A N 0.514 123.419 122.820 0.141 0.000 2.309 43 A HA 0.727 5.042 4.320 -0.008 0.000 0.290 43 A C -1.700 175.952 177.584 0.114 0.000 1.206 43 A CA -1.332 50.822 52.037 0.195 0.000 0.850 43 A CB 0.629 19.722 19.000 0.155 0.000 1.118 43 A HN 0.146 nan 8.150 nan 0.000 0.523 44 P HA 0.207 nan 4.420 nan 0.000 0.264 44 P C -0.429 176.871 177.300 0.001 0.000 1.193 44 P CA 0.631 63.769 63.100 0.063 0.000 0.763 44 P CB 0.747 32.594 31.700 0.245 0.000 0.810 45 T N 3.573 117.959 114.554 -0.281 0.000 2.921 45 T HA 0.558 4.903 4.350 -0.008 0.000 0.297 45 T C -0.871 173.775 174.700 -0.090 0.000 1.013 45 T CA -0.450 61.573 62.100 -0.130 0.000 0.990 45 T CB 0.711 69.477 68.868 -0.171 0.000 1.023 45 T HN 0.335 nan 8.240 nan 0.000 0.447 46 Y N 0.650 120.902 120.300 -0.080 0.000 2.605 46 Y HA 0.861 5.406 4.550 -0.008 0.000 0.343 46 Y C -0.597 175.288 175.900 -0.025 0.000 1.036 46 Y CA -1.208 56.872 58.100 -0.033 0.000 1.065 46 Y CB 1.656 40.135 38.460 0.031 0.000 1.288 46 Y HN 0.738 nan 8.280 nan 0.000 0.481 47 E N 2.109 122.235 120.200 -0.123 0.000 2.433 47 E HA 0.627 4.972 4.350 -0.008 0.000 0.278 47 E C -2.442 174.174 176.600 0.027 0.000 0.976 47 E CA -1.203 55.089 56.400 -0.180 0.000 0.793 47 E CB 2.852 32.485 29.700 -0.111 0.000 1.311 47 E HN 0.741 nan 8.360 nan 0.000 0.460 48 L N 1.218 122.476 121.223 0.058 0.000 2.464 48 L HA 0.551 4.887 4.340 -0.008 0.000 0.266 48 L C -1.172 175.778 176.870 0.133 0.000 0.965 48 L CA 0.083 55.013 54.840 0.149 0.000 0.833 48 L CB 2.327 44.539 42.059 0.255 0.000 1.296 48 L HN 0.872 nan 8.230 nan 0.000 0.405 49 T N 1.185 115.819 114.554 0.134 0.000 2.912 49 T HA 0.635 4.980 4.350 -0.008 0.000 0.288 49 T C -1.204 173.620 174.700 0.207 0.000 1.030 49 T CA -0.578 61.608 62.100 0.142 0.000 1.020 49 T CB 1.598 70.518 68.868 0.087 0.000 1.056 49 T HN 0.539 nan 8.240 nan 0.000 0.480 50 Y N 1.256 121.594 120.300 0.063 0.000 2.329 50 Y HA 0.429 4.974 4.550 -0.008 0.000 0.328 50 Y C 0.175 176.104 175.900 0.048 0.000 0.992 50 Y CA -0.954 57.182 58.100 0.061 0.000 1.151 50 Y CB 1.193 39.693 38.460 0.068 0.000 1.150 50 Y HN 0.971 nan 8.280 nan 0.000 0.450 51 K N 5.627 125.777 120.400 -0.416 0.000 3.071 51 K HA -0.337 3.978 4.320 -0.008 0.000 0.262 51 K C 0.003 176.533 176.600 -0.116 0.000 0.977 51 K CA 1.039 57.122 56.287 -0.341 0.000 0.721 51 K CB -1.164 31.021 32.500 -0.524 0.000 1.293 51 K HN 0.964 nan 8.250 nan 0.000 0.475 52 N N -1.543 117.128 118.700 -0.048 0.000 2.863 52 N HA -0.171 4.564 4.740 -0.008 0.000 0.245 52 N C -0.701 174.826 175.510 0.030 0.000 1.001 52 N CA 1.647 54.695 53.050 -0.003 0.000 0.901 52 N CB -0.579 37.901 38.487 -0.013 0.000 1.124 52 N HN 0.528 nan 8.380 nan 0.000 0.582 53 K N 0.788 121.225 120.400 0.062 0.000 2.185 53 K HA 0.498 4.813 4.320 -0.008 0.000 0.269 53 K C 0.118 176.788 176.600 0.116 0.000 0.987 53 K CA -0.635 55.708 56.287 0.093 0.000 0.865 53 K CB 2.177 34.752 32.500 0.125 0.000 1.090 53 K HN -0.179 nan 8.250 nan 0.000 0.450 54 V N 3.837 123.807 119.914 0.094 0.000 2.529 54 V HA -0.059 4.056 4.120 -0.008 0.000 0.292 54 V C 1.045 177.214 176.094 0.126 0.000 1.028 54 V CA 0.244 62.601 62.300 0.096 0.000 1.074 54 V CB 0.948 32.813 31.823 0.070 0.000 0.958 54 V HN 0.677 nan 8.190 nan 0.000 0.481 55 V N 5.410 125.408 119.914 0.141 0.000 2.806 55 V HA 0.248 4.363 4.120 -0.008 0.000 0.239 55 V C 0.445 176.648 176.094 0.182 0.000 1.113 55 V CA 0.628 63.023 62.300 0.160 0.000 1.137 55 V CB 0.386 32.309 31.823 0.167 0.000 0.865 55 V HN 0.607 nan 8.190 nan 0.000 0.482 56 I N 1.636 122.293 120.570 0.146 0.000 2.411 56 I HA 0.371 4.536 4.170 -0.008 0.000 0.284 56 I C 0.051 176.157 176.117 -0.019 0.000 1.012 56 I CA -0.666 60.691 61.300 0.096 0.000 1.119 56 I CB 1.264 39.312 38.000 0.079 0.000 1.261 56 I HN 0.226 nan 8.210 nan 0.000 0.448 57 K N 6.116 126.510 120.400 -0.010 0.000 2.230 57 K HA 0.218 4.533 4.320 -0.008 0.000 0.253 57 K C -2.292 174.224 176.600 -0.139 0.000 1.008 57 K CA -1.333 54.925 56.287 -0.049 0.000 0.910 57 K CB -0.056 32.431 32.500 -0.021 0.000 0.994 57 K HN 0.238 nan 8.250 nan 0.000 0.495 58 P HA -0.068 nan 4.420 nan 0.000 0.258 58 P C -1.159 176.040 177.300 -0.169 0.000 1.172 58 P CA 0.842 63.845 63.100 -0.162 0.000 0.762 58 P CB 0.466 32.107 31.700 -0.098 0.000 0.764 59 S N 1.219 116.763 115.700 -0.260 0.000 2.541 59 S HA 0.546 5.011 4.470 -0.008 0.000 0.280 59 S C -0.236 174.350 174.600 -0.023 0.000 1.112 59 S CA -0.668 57.426 58.200 -0.177 0.000 0.925 59 S CB 1.429 64.428 63.200 -0.336 0.000 1.067 59 S HN 0.470 nan 8.310 nan 0.000 0.479 60 T N 0.790 115.381 114.554 0.062 0.000 2.902 60 T HA 0.810 5.155 4.350 -0.008 0.000 0.280 60 T C -0.421 174.396 174.700 0.195 0.000 0.992 60 T CA -0.762 61.413 62.100 0.125 0.000 1.015 60 T CB 0.316 69.246 68.868 0.104 0.000 1.044 60 T HN 0.429 nan 8.240 nan 0.000 0.520 61 L N 0.547 121.905 121.223 0.225 0.000 2.401 61 L HA 0.811 5.146 4.340 -0.008 0.000 0.266 61 L C 0.412 177.521 176.870 0.399 0.000 0.991 61 L CA -0.749 54.265 54.840 0.289 0.000 0.818 61 L CB 2.152 44.264 42.059 0.089 0.000 1.321 61 L HN 1.203 nan 8.230 nan 0.000 0.413 62 G N 1.823 110.910 108.800 0.477 0.000 2.320 62 G HA2 0.475 4.430 3.960 -0.008 0.000 0.297 62 G HA3 0.475 4.430 3.960 -0.008 0.000 0.297 62 G C -2.300 172.735 174.900 0.226 0.000 1.344 62 G CA -0.751 44.570 45.100 0.368 0.000 0.851 62 G HN 0.310 nan 8.290 nan 0.000 0.567 63 L N -0.315 121.054 121.223 0.242 0.000 2.376 63 L HA 0.757 5.092 4.340 -0.008 0.000 0.258 63 L C -0.163 176.919 176.870 0.353 0.000 1.013 63 L CA -0.795 54.171 54.840 0.210 0.000 0.822 63 L CB 2.407 44.490 42.059 0.039 0.000 1.388 63 L HN 0.794 nan 8.230 nan 0.000 0.413 64 E N 1.440 121.827 120.200 0.312 0.000 2.166 64 E HA 0.626 4.971 4.350 -0.008 0.000 0.275 64 E C -1.544 175.115 176.600 0.099 0.000 0.941 64 E CA -0.568 55.993 56.400 0.267 0.000 0.784 64 E CB 1.153 31.022 29.700 0.282 0.000 1.115 64 E HN 0.466 nan 8.360 nan 0.000 0.399 65 L N 3.548 124.804 121.223 0.055 0.000 2.343 65 L HA 0.426 4.761 4.340 -0.008 0.000 0.275 65 L C 0.430 177.298 176.870 -0.004 0.000 1.056 65 L CA -0.967 53.880 54.840 0.011 0.000 0.804 65 L CB 1.135 43.180 42.059 -0.023 0.000 1.203 65 L HN 0.522 nan 8.230 nan 0.000 0.440 66 K N 2.120 122.501 120.400 -0.033 0.000 2.436 66 K HA 0.035 4.350 4.320 -0.008 0.000 0.275 66 K C -0.078 176.505 176.600 -0.028 0.000 0.999 66 K CA -0.201 56.059 56.287 -0.045 0.000 0.980 66 K CB 0.652 33.098 32.500 -0.089 0.000 0.919 66 K HN 0.429 nan 8.250 nan 0.000 0.484 67 K N 2.961 123.348 120.400 -0.022 0.000 2.401 67 K HA -0.034 4.281 4.320 -0.008 0.000 0.278 67 K C -0.247 176.342 176.600 -0.017 0.000 1.018 67 K CA 0.171 56.448 56.287 -0.017 0.000 0.981 67 K CB 0.562 33.054 32.500 -0.013 0.000 0.933 67 K HN 0.528 nan 8.250 nan 0.000 0.477 88 S N 0.368 116.025 115.700 -0.072 0.000 2.399 88 S HA -0.134 4.331 4.470 -0.008 0.000 0.231 88 S C 1.464 175.984 174.600 -0.135 0.000 1.022 88 S CA 1.609 59.742 58.200 -0.111 0.000 0.983 88 S CB -0.260 62.871 63.200 -0.114 0.000 0.803 88 S HN 0.444 nan 8.310 nan 0.000 0.480 89 K N 0.470 120.808 120.400 -0.103 0.000 2.362 89 K HA -0.043 4.272 4.320 -0.008 0.000 0.200 89 K C 2.112 178.648 176.600 -0.107 0.000 1.046 89 K CA 1.481 57.702 56.287 -0.110 0.000 0.952 89 K CB -0.306 32.149 32.500 -0.075 0.000 0.753 89 K HN 0.688 nan 8.250 nan 0.000 0.466 90 T N -0.939 113.568 114.554 -0.077 0.000 3.035 90 T HA -0.084 4.261 4.350 -0.008 0.000 0.268 90 T C 0.841 175.518 174.700 -0.038 0.000 1.109 90 T CA 0.309 62.386 62.100 -0.038 0.000 1.119 90 T CB -0.160 68.711 68.868 0.005 0.000 0.900 90 T HN -0.050 nan 8.240 nan 0.000 0.503 91 N N 1.258 119.862 118.700 -0.160 0.000 2.437 91 N HA 0.182 4.917 4.740 -0.008 0.000 0.243 91 N C -0.696 174.583 175.510 -0.386 0.000 1.041 91 N CA -0.671 52.139 53.050 -0.400 0.000 0.940 91 N CB 0.946 39.071 38.487 -0.602 0.000 1.133 91 N HN 0.228 nan 8.380 nan 0.000 0.506 92 L N 5.583 126.701 121.223 -0.175 0.000 3.209 92 L HA 0.307 4.642 4.340 -0.008 0.000 0.279 92 L C -0.524 176.523 176.870 0.294 0.000 1.301 92 L CA -0.248 54.603 54.840 0.018 0.000 1.004 92 L CB -0.370 41.722 42.059 0.055 0.000 1.402 92 L HN 0.583 nan 8.230 nan 0.000 0.577 93 Y N -3.243 117.187 120.300 0.217 0.000 2.425 93 Y HA 0.569 5.114 4.550 -0.008 0.000 0.261 93 Y C 0.047 176.130 175.900 0.306 0.000 1.084 93 Y CA -0.559 57.721 58.100 0.300 0.000 1.248 93 Y CB -0.007 38.534 38.460 0.134 0.000 1.270 93 Y HN 0.234 nan 8.280 nan 0.000 0.524 94 D N -1.552 118.750 120.400 -0.163 0.000 2.921 94 D HA 0.467 5.102 4.640 -0.008 0.000 0.329 94 D C 0.963 177.013 176.300 -0.417 0.000 1.293 94 D CA -0.602 53.381 54.000 -0.028 0.000 0.964 94 D CB 0.724 41.594 40.800 0.117 0.000 1.435 94 D HN 0.490 nan 8.370 nan 0.000 0.548 95 G N -1.466 107.200 108.800 -0.224 0.000 2.143 95 G HA2 -0.188 3.767 3.960 -0.008 0.000 0.248 95 G HA3 -0.188 3.767 3.960 -0.008 0.000 0.248 95 G C -0.423 174.273 174.900 -0.340 0.000 0.991 95 G CA 0.310 45.230 45.100 -0.300 0.000 0.689 95 G HN 0.326 nan 8.290 nan 0.000 0.522 96 F N 1.131 121.056 119.950 -0.041 0.000 2.377 96 F HA 0.593 5.115 4.527 -0.008 0.000 0.328 96 F C 0.827 176.650 175.800 0.039 0.000 1.094 96 F CA -0.443 57.556 58.000 -0.003 0.000 1.093 96 F CB 1.088 40.121 39.000 0.055 0.000 1.214 96 F HN 0.349 nan 8.300 nan 0.000 0.518 97 E N 0.211 120.588 120.200 0.294 0.000 2.288 97 E HA 0.555 4.900 4.350 -0.008 0.000 0.268 97 E C -1.659 175.089 176.600 0.246 0.000 0.885 97 E CA -1.051 55.486 56.400 0.228 0.000 0.767 97 E CB 2.096 31.909 29.700 0.188 0.000 1.220 97 E HN 0.280 nan 8.360 nan 0.000 0.427 98 V N 3.715 123.750 119.914 0.202 0.000 2.446 98 V HA -0.004 4.111 4.120 -0.008 0.000 0.276 98 V C 1.307 177.484 176.094 0.139 0.000 1.030 98 V CA 0.291 62.701 62.300 0.183 0.000 1.033 98 V CB 0.533 32.471 31.823 0.191 0.000 0.993 98 V HN 0.811 nan 8.190 nan 0.000 0.477 99 K N 3.327 123.803 120.400 0.127 0.000 2.202 99 K HA 0.087 4.402 4.320 -0.008 0.000 0.201 99 K C 0.080 176.706 176.600 0.045 0.000 1.051 99 K CA 1.139 57.476 56.287 0.084 0.000 0.977 99 K CB 0.518 33.067 32.500 0.082 0.000 0.792 99 K HN 0.984 nan 8.250 nan 0.000 0.469 100 D N -1.262 119.163 120.400 0.042 0.000 2.671 100 D HA 0.149 4.784 4.640 -0.008 0.000 0.273 100 D C -1.270 175.039 176.300 0.015 0.000 1.264 100 D CA -0.811 53.203 54.000 0.024 0.000 0.788 100 D CB 1.507 42.313 40.800 0.009 0.000 1.324 100 D HN 0.059 nan 8.370 nan 0.000 0.424 101 T N -2.336 112.225 114.554 0.011 0.000 2.916 101 T HA 0.729 5.074 4.350 -0.008 0.000 0.305 101 T C -1.308 173.395 174.700 0.005 0.000 1.119 101 T CA -0.891 61.211 62.100 0.003 0.000 1.008 101 T CB 1.728 70.603 68.868 0.011 0.000 1.129 101 T HN 0.482 nan 8.240 nan 0.000 0.480 102 Q N 1.098 120.900 119.800 0.003 0.000 2.331 102 Q HA 0.688 5.023 4.340 -0.008 0.000 0.272 102 Q C -0.629 175.385 176.000 0.024 0.000 1.062 102 Q CA -0.883 54.927 55.803 0.012 0.000 0.806 102 Q CB 2.452 31.196 28.738 0.009 0.000 1.312 102 Q HN 0.956 nan 8.270 nan 0.000 0.431 103 T N -1.339 113.233 114.554 0.029 0.000 2.924 103 T HA 0.978 5.323 4.350 -0.008 0.000 0.291 103 T C -0.660 174.068 174.700 0.046 0.000 1.045 103 T CA -0.800 61.324 62.100 0.040 0.000 1.015 103 T CB 1.915 70.801 68.868 0.030 0.000 1.103 103 T HN 0.771 nan 8.240 nan 0.000 0.496 104 A N 0.996 123.852 122.820 0.060 0.000 2.608 104 A HA 0.765 5.080 4.320 -0.008 0.000 0.292 104 A C -0.588 177.023 177.584 0.044 0.000 1.066 104 A CA -0.947 51.126 52.037 0.059 0.000 0.676 104 A CB 1.401 20.453 19.000 0.086 0.000 1.277 104 A HN 0.906 nan 8.150 nan 0.000 0.413 105 T N 0.768 115.326 114.554 0.006 0.000 2.863 105 T HA 0.689 5.035 4.350 -0.008 0.000 0.285 105 T C -1.445 173.197 174.700 -0.097 0.000 1.009 105 T CA -0.085 61.980 62.100 -0.059 0.000 0.989 105 T CB 0.983 69.834 68.868 -0.029 0.000 1.004 105 T HN 0.680 nan 8.240 nan 0.000 0.455 106 F N 2.272 121.917 119.950 -0.509 0.000 2.556 106 F HA 0.595 5.117 4.527 -0.008 0.000 0.314 106 F C -1.206 174.396 175.800 -0.330 0.000 1.106 106 F CA -0.766 56.920 58.000 -0.524 0.000 0.911 106 F CB 1.709 40.108 39.000 -1.001 0.000 1.190 106 F HN 0.424 nan 8.300 nan 0.000 0.448 107 D N 4.652 124.652 120.400 -0.665 0.000 2.337 107 D HA 0.244 4.879 4.640 -0.008 0.000 0.238 107 D C -1.453 174.552 176.300 -0.490 0.000 1.331 107 D CA -0.023 53.737 54.000 -0.401 0.000 0.967 107 D CB 0.722 41.286 40.800 -0.394 0.000 1.382 107 D HN 0.689 nan 8.370 nan 0.000 0.549 108 E N 0.924 120.910 120.200 -0.358 0.000 2.340 108 E HA 0.536 4.881 4.350 -0.008 0.000 0.273 108 E C -0.817 175.847 176.600 0.107 0.000 0.891 108 E CA -0.922 55.364 56.400 -0.189 0.000 0.757 108 E CB 2.235 31.779 29.700 -0.260 0.000 1.231 108 E HN 0.096 nan 8.360 nan 0.000 0.439 109 T N 2.272 116.879 114.554 0.089 0.000 2.895 109 T HA 0.555 4.900 4.350 -0.008 0.000 0.283 109 T C -0.987 173.841 174.700 0.212 0.000 1.014 109 T CA -0.802 61.366 62.100 0.113 0.000 1.037 109 T CB 0.554 69.420 68.868 -0.003 0.000 1.006 109 T HN 0.408 nan 8.240 nan 0.000 0.468 110 W N 1.343 122.648 121.300 0.009 0.000 3.062 110 W HA 0.587 5.243 4.660 -0.008 0.000 0.336 110 W C -1.649 174.852 176.519 -0.031 0.000 1.224 110 W CA -1.097 56.244 57.345 -0.006 0.000 1.159 110 W CB 0.988 30.452 29.460 0.006 0.000 1.454 110 W HN 0.448 nan 8.180 nan 0.000 0.569 111 Q N 2.583 122.450 119.800 0.111 0.000 2.333 111 Q HA 0.360 4.695 4.340 -0.008 0.000 0.268 111 Q C -2.134 173.861 176.000 -0.009 0.000 1.007 111 Q CA -1.774 53.966 55.803 -0.105 0.000 0.810 111 Q CB 2.693 31.404 28.738 -0.045 0.000 1.264 111 Q HN 0.041 nan 8.270 nan 0.000 0.452 112 P HA 0.036 nan 4.420 nan 0.000 0.274 112 P C 0.536 177.753 177.300 -0.138 0.000 1.246 112 P CA -0.300 62.734 63.100 -0.109 0.000 0.795 112 P CB 1.078 32.607 31.700 -0.285 0.000 1.006 113 V N -0.878 118.895 119.914 -0.234 0.000 2.427 113 V HA -0.043 4.072 4.120 -0.008 0.000 0.248 113 V C 0.843 176.927 176.094 -0.017 0.000 1.051 113 V CA 1.384 63.589 62.300 -0.157 0.000 1.048 113 V CB -0.834 30.882 31.823 -0.178 0.000 0.666 113 V HN 0.641 nan 8.190 nan 0.000 0.456 114 W N -1.647 119.656 121.300 0.004 0.000 3.107 114 W HA 0.705 5.359 4.660 -0.009 0.000 0.331 114 W C -0.160 176.409 176.519 0.083 0.000 1.204 114 W CA -0.311 57.049 57.345 0.025 0.000 1.184 114 W CB 1.156 30.635 29.460 0.032 0.000 1.421 114 W HN 0.115 nan 8.180 nan 0.000 0.544 115 G N 0.269 109.328 108.800 0.432 0.000 2.321 115 G HA2 0.106 4.061 3.960 -0.008 0.000 0.296 115 G HA3 0.106 4.061 3.960 -0.008 0.000 0.296 115 G C -0.497 174.428 174.900 0.043 0.000 1.287 115 G CA -0.663 44.562 45.100 0.208 0.000 0.846 115 G HN 0.474 nan 8.290 nan 0.000 0.508 116 E N 0.149 120.172 120.200 -0.296 0.000 2.435 116 E HA 0.106 4.451 4.350 -0.008 0.000 0.195 116 E C 0.466 176.993 176.600 -0.121 0.000 1.029 116 E CA 0.956 57.177 56.400 -0.298 0.000 0.865 116 E CB 0.250 29.675 29.700 -0.458 0.000 0.833 116 E HN 0.516 nan 8.360 nan 0.000 0.510 117 E N -0.317 119.819 120.200 -0.107 0.000 2.437 117 E HA 0.151 4.496 4.350 -0.008 0.000 0.280 117 E C -0.141 176.388 176.600 -0.118 0.000 1.044 117 E CA -0.628 55.713 56.400 -0.099 0.000 0.826 117 E CB 1.059 30.678 29.700 -0.135 0.000 1.358 117 E HN -0.163 nan 8.360 nan 0.000 0.459 118 K N -0.194 120.142 120.400 -0.107 0.000 2.155 118 K HA 0.013 4.328 4.320 -0.008 0.000 0.203 118 K C -0.054 176.439 176.600 -0.179 0.000 1.052 118 K CA 1.158 57.377 56.287 -0.114 0.000 0.948 118 K CB 0.351 32.802 32.500 -0.082 0.000 0.728 118 K HN 0.452 nan 8.250 nan 0.000 0.448 119 E N 0.330 120.406 120.200 -0.207 0.000 2.314 119 E HA 0.347 4.692 4.350 -0.008 0.000 0.272 119 E C -1.225 175.165 176.600 -0.349 0.000 0.884 119 E CA -0.591 55.645 56.400 -0.273 0.000 0.753 119 E CB 2.333 31.934 29.700 -0.164 0.000 1.213 119 E HN 0.076 nan 8.360 nan 0.000 0.432 120 I N 2.001 122.232 120.570 -0.566 0.000 2.509 120 I HA 0.391 4.556 4.170 -0.008 0.000 0.293 120 I C -0.126 175.804 176.117 -0.312 0.000 1.020 120 I CA -0.759 60.226 61.300 -0.525 0.000 1.088 120 I CB 2.041 39.493 38.000 -0.913 0.000 1.267 120 I HN 0.207 nan 8.210 nan 0.000 0.430 121 R N 4.139 124.597 120.500 -0.071 0.000 2.312 121 R HA 0.321 4.656 4.340 -0.008 0.000 0.311 121 R C -0.710 175.752 176.300 0.271 0.000 1.004 121 R CA -0.494 55.659 56.100 0.089 0.000 0.902 121 R CB 0.913 31.258 30.300 0.076 0.000 1.073 121 R HN 0.535 nan 8.270 nan 0.000 0.457 122 N N 2.866 121.819 118.700 0.423 0.000 2.564 122 N HA 0.108 4.843 4.740 -0.008 0.000 0.248 122 N C -1.853 174.029 175.510 0.620 0.000 0.986 122 N CA -0.281 53.147 53.050 0.630 0.000 0.921 122 N CB 0.576 39.506 38.487 0.740 0.000 1.136 122 N HN 0.680 nan 8.380 nan 0.000 0.509 123 H N 4.010 123.350 119.070 0.449 0.000 3.013 123 H HA 0.308 4.859 4.556 -0.008 0.000 0.326 123 H C -1.412 173.964 175.328 0.080 0.000 0.973 123 H CA -0.699 55.448 56.048 0.165 0.000 1.369 123 H CB 0.678 30.517 29.762 0.129 0.000 1.598 123 H HN 0.557 nan 8.280 nan 0.000 0.518 124 Y N 1.980 122.189 120.300 -0.152 0.000 2.597 124 Y HA 0.417 4.962 4.550 -0.008 0.000 0.340 124 Y C -1.497 174.248 175.900 -0.259 0.000 1.097 124 Y CA -1.419 56.360 58.100 -0.535 0.000 1.037 124 Y CB 0.816 38.565 38.460 -1.184 0.000 1.305 124 Y HN 0.374 nan 8.280 nan 0.000 0.463 125 N N 1.916 120.574 118.700 -0.071 0.000 2.456 125 N HA 0.261 4.996 4.740 -0.008 0.000 0.288 125 N C -1.233 174.359 175.510 0.137 0.000 1.059 125 N CA -0.612 52.449 53.050 0.018 0.000 0.946 125 N CB 1.994 40.474 38.487 -0.012 0.000 1.150 125 N HN 0.870 nan 8.380 nan 0.000 0.479 126 E N 1.344 121.650 120.200 0.176 0.000 2.227 126 E HA 0.495 4.840 4.350 -0.008 0.000 0.268 126 E C -1.482 175.190 176.600 0.120 0.000 0.907 126 E CA -0.790 55.721 56.400 0.184 0.000 0.786 126 E CB 1.417 31.273 29.700 0.260 0.000 1.191 126 E HN 0.300 nan 8.360 nan 0.000 0.411 127 L N 3.172 124.475 121.223 0.134 0.000 2.409 127 L HA 0.711 5.046 4.340 -0.008 0.000 0.272 127 L C -1.638 175.300 176.870 0.113 0.000 0.980 127 L CA -0.342 54.557 54.840 0.098 0.000 0.826 127 L CB 1.610 43.703 42.059 0.055 0.000 1.268 127 L HN 0.561 nan 8.230 nan 0.000 0.407 128 A N 4.982 127.822 122.820 0.033 0.000 2.303 128 A HA 0.796 5.111 4.320 -0.008 0.000 0.320 128 A C -1.207 176.333 177.584 -0.072 0.000 1.192 128 A CA -0.533 51.481 52.037 -0.038 0.000 0.821 128 A CB 1.309 20.282 19.000 -0.045 0.000 1.188 128 A HN 0.555 nan 8.150 nan 0.000 0.492 129 V N 2.618 122.441 119.914 -0.151 0.000 2.409 129 V HA 0.395 4.510 4.120 -0.008 0.000 0.291 129 V C 0.184 176.193 176.094 -0.141 0.000 1.020 129 V CA -0.394 61.807 62.300 -0.164 0.000 0.848 129 V CB 1.589 33.205 31.823 -0.346 0.000 0.990 129 V HN 0.897 nan 8.190 nan 0.000 0.430 130 T N 7.010 121.529 114.554 -0.059 0.000 2.743 130 T HA 0.584 4.929 4.350 -0.008 0.000 0.293 130 T C -0.235 174.488 174.700 0.038 0.000 0.945 130 T CA -0.077 62.009 62.100 -0.024 0.000 1.030 130 T CB 0.342 69.214 68.868 0.007 0.000 0.912 130 T HN 0.363 nan 8.240 nan 0.000 0.483 131 L N 4.185 125.431 121.223 0.038 0.000 2.298 131 L HA 0.466 4.801 4.340 -0.008 0.000 0.284 131 L C -0.783 176.298 176.870 0.351 0.000 1.013 131 L CA -1.124 53.792 54.840 0.128 0.000 0.824 131 L CB 0.865 42.804 42.059 -0.200 0.000 1.221 131 L HN 0.604 nan 8.230 nan 0.000 0.418 132 Y N 3.278 123.729 120.300 0.252 0.000 2.342 132 Y HA 0.314 4.859 4.550 -0.008 0.000 0.334 132 Y C -0.215 175.811 175.900 0.210 0.000 1.067 132 Y CA -0.509 57.715 58.100 0.206 0.000 1.128 132 Y CB 1.441 39.965 38.460 0.106 0.000 1.200 132 Y HN 0.512 nan 8.280 nan 0.000 0.464 133 Q N 8.617 128.080 119.800 -0.561 0.000 2.462 133 Q HA 0.299 4.634 4.340 -0.008 0.000 0.247 133 Q C -2.131 173.332 176.000 -0.895 0.000 1.044 133 Q CA -2.171 53.229 55.803 -0.671 0.000 0.803 133 Q CB 1.418 29.752 28.738 -0.674 0.000 1.190 133 Q HN 0.524 nan 8.270 nan 0.000 0.507 134 P HA -0.224 nan 4.420 nan 0.000 0.216 134 P C 1.202 178.323 177.300 -0.299 0.000 1.150 134 P CA 1.417 64.216 63.100 -0.501 0.000 0.837 134 P CB -0.050 31.576 31.700 -0.123 0.000 0.786 135 M N -2.243 117.187 119.600 -0.283 0.000 2.358 135 M HA -0.076 4.399 4.480 -0.008 0.000 0.264 135 M C 0.726 176.911 176.300 -0.192 0.000 1.064 135 M CA 2.052 57.230 55.300 -0.203 0.000 1.093 135 M CB -0.868 31.609 32.600 -0.205 0.000 1.401 135 M HN -0.139 nan 8.290 nan 0.000 0.440 136 N N -0.113 118.438 118.700 -0.248 0.000 2.171 136 N HA 0.037 4.772 4.740 -0.008 0.000 0.212 136 N C -0.628 174.793 175.510 -0.147 0.000 1.184 136 N CA -0.014 52.923 53.050 -0.188 0.000 0.888 136 N CB 0.504 38.863 38.487 -0.214 0.000 1.038 136 N HN 0.270 nan 8.380 nan 0.000 0.517 137 D N 1.849 122.140 120.400 -0.183 0.000 2.697 137 D HA -0.208 4.427 4.640 -0.008 0.000 0.235 137 D C -0.581 175.753 176.300 0.057 0.000 1.167 137 D CA 0.992 54.977 54.000 -0.026 0.000 0.656 137 D CB -0.587 40.257 40.800 0.073 0.000 1.025 137 D HN 0.561 nan 8.370 nan 0.000 0.419 138 R N -1.711 118.756 120.500 -0.055 0.000 2.739 138 R HA 0.773 5.108 4.340 -0.008 0.000 0.271 138 R C -1.283 175.094 176.300 0.129 0.000 1.010 138 R CA -1.035 55.107 56.100 0.070 0.000 0.897 138 R CB 1.327 31.628 30.300 0.001 0.000 1.236 138 R HN -0.017 nan 8.270 nan 0.000 0.466 139 S N 1.241 117.069 115.700 0.214 0.000 2.568 139 S HA 0.682 5.147 4.470 -0.008 0.000 0.293 139 S C -0.235 174.475 174.600 0.183 0.000 1.089 139 S CA -0.849 57.505 58.200 0.257 0.000 0.945 139 S CB 1.401 64.754 63.200 0.255 0.000 1.077 139 S HN 0.598 nan 8.310 nan 0.000 0.485 140 I N -1.428 119.226 120.570 0.140 0.000 3.108 140 I HA 0.887 5.052 4.170 -0.008 0.000 0.312 140 I C -1.355 174.694 176.117 -0.114 0.000 1.095 140 I CA -1.173 60.125 61.300 -0.003 0.000 1.000 140 I CB 1.730 39.713 38.000 -0.028 0.000 1.229 140 I HN 0.309 nan 8.210 nan 0.000 0.454 141 V N 3.594 123.376 119.914 -0.220 0.000 2.604 141 V HA 0.499 4.614 4.120 -0.008 0.000 0.305 141 V C -0.156 175.711 176.094 -0.380 0.000 1.043 141 V CA -0.450 61.700 62.300 -0.250 0.000 0.888 141 V CB 1.830 33.528 31.823 -0.209 0.000 0.995 141 V HN 0.497 nan 8.190 nan 0.000 0.429 142 I N 4.633 124.939 120.570 -0.440 0.000 2.354 142 I HA 0.548 4.713 4.170 -0.008 0.000 0.292 142 I C 0.074 175.775 176.117 -0.694 0.000 0.989 142 I CA -0.487 60.405 61.300 -0.681 0.000 1.188 142 I CB 1.460 38.956 38.000 -0.840 0.000 1.342 142 I HN 0.514 nan 8.210 nan 0.000 0.457 143 R N 6.063 126.143 120.500 -0.701 0.000 2.338 143 R HA 0.593 4.928 4.340 -0.008 0.000 0.317 143 R C -1.714 174.336 176.300 -0.417 0.000 0.968 143 R CA -0.434 55.409 56.100 -0.428 0.000 0.849 143 R CB 1.030 31.162 30.300 -0.281 0.000 1.128 143 R HN 0.370 nan 8.270 nan 0.000 0.448 144 F N 2.930 122.872 119.950 -0.013 0.000 2.482 144 F HA 0.525 5.046 4.527 -0.008 0.000 0.331 144 F C 0.248 176.083 175.800 0.058 0.000 1.115 144 F CA -0.762 57.280 58.000 0.069 0.000 0.955 144 F CB 1.920 40.905 39.000 -0.025 0.000 1.136 144 F HN 0.250 nan 8.300 nan 0.000 0.452 145 R N 3.073 123.693 120.500 0.200 0.000 2.439 145 R HA 0.581 4.916 4.340 -0.008 0.000 0.310 145 R C -1.763 174.487 176.300 -0.083 0.000 0.955 145 R CA -1.036 54.978 56.100 -0.144 0.000 0.853 145 R CB 2.220 32.092 30.300 -0.713 0.000 1.171 145 R HN 0.461 nan 8.270 nan 0.000 0.449 146 L N 4.561 125.724 121.223 -0.101 0.000 2.298 146 L HA 0.516 4.851 4.340 -0.008 0.000 0.284 146 L C -1.351 175.461 176.870 -0.097 0.000 1.013 146 L CA -0.270 54.584 54.840 0.024 0.000 0.824 146 L CB 0.686 42.794 42.059 0.081 0.000 1.221 146 L HN 0.433 nan 8.230 nan 0.000 0.418 147 F N 2.672 122.669 119.950 0.078 0.000 2.457 147 F HA 0.426 4.948 4.527 -0.008 0.000 0.330 147 F C 1.518 177.348 175.800 0.050 0.000 1.069 147 F CA -0.727 57.306 58.000 0.055 0.000 1.009 147 F CB 0.641 39.673 39.000 0.053 0.000 1.276 147 F HN 0.421 nan 8.300 nan 0.000 0.492 148 N N 0.650 119.494 118.700 0.240 0.000 2.520 148 N HA -0.110 4.625 4.740 -0.008 0.000 0.185 148 N C 0.470 176.104 175.510 0.207 0.000 1.068 148 N CA 0.989 54.150 53.050 0.185 0.000 0.911 148 N CB -0.413 38.160 38.487 0.144 0.000 0.961 148 N HN 0.564 nan 8.380 nan 0.000 0.446 149 D N -1.757 118.758 120.400 0.190 0.000 2.479 149 D HA 0.325 4.960 4.640 -0.008 0.000 0.218 149 D C 0.833 177.176 176.300 0.071 0.000 1.177 149 D CA -0.357 53.701 54.000 0.097 0.000 0.830 149 D CB 0.384 41.195 40.800 0.018 0.000 1.014 149 D HN 0.121 nan 8.370 nan 0.000 0.503 150 G N -0.256 108.648 108.800 0.173 0.000 2.356 150 G HA2 0.337 4.292 3.960 -0.008 0.000 0.288 150 G HA3 0.337 4.292 3.960 -0.008 0.000 0.288 150 G C -2.422 172.655 174.900 0.294 0.000 1.302 150 G CA -0.716 44.488 45.100 0.174 0.000 0.887 150 G HN 0.250 nan 8.290 nan 0.000 0.521 151 L N 0.472 121.860 121.223 0.275 0.000 2.386 151 L HA 0.899 5.234 4.340 -0.008 0.000 0.271 151 L C 0.354 177.402 176.870 0.297 0.000 0.993 151 L CA 0.272 55.317 54.840 0.342 0.000 0.819 151 L CB 1.831 44.123 42.059 0.389 0.000 1.294 151 L HN 1.426 nan 8.230 nan 0.000 0.414 152 G N 3.510 112.488 108.800 0.297 0.000 2.448 152 G HA2 0.677 4.632 3.960 -0.008 0.000 0.324 152 G HA3 0.677 4.632 3.960 -0.008 0.000 0.324 152 G C -1.558 173.589 174.900 0.411 0.000 1.203 152 G CA -0.476 44.752 45.100 0.214 0.000 0.954 152 G HN 0.684 nan 8.290 nan 0.000 0.480 153 F N 0.085 120.200 119.950 0.275 0.000 2.626 153 F HA 0.908 5.431 4.527 -0.008 0.000 0.311 153 F C -0.417 175.180 175.800 -0.340 0.000 1.088 153 F CA -1.611 56.321 58.000 -0.114 0.000 0.949 153 F CB 1.857 40.514 39.000 -0.571 0.000 1.322 153 F HN 0.776 nan 8.300 nan 0.000 0.461 154 R N 0.621 120.765 120.500 -0.595 0.000 2.764 154 R HA 0.605 4.940 4.340 -0.008 0.000 0.270 154 R C -2.342 173.513 176.300 -0.742 0.000 1.014 154 R CA -1.041 54.604 56.100 -0.758 0.000 0.904 154 R CB 1.625 31.146 30.300 -1.299 0.000 1.236 154 R HN 0.787 nan 8.270 nan 0.000 0.466 155 Y N 0.275 120.262 120.300 -0.522 0.000 2.361 155 Y HA 0.401 4.946 4.550 -0.008 0.000 0.332 155 Y C -0.099 175.275 175.900 -0.878 0.000 1.101 155 Y CA -0.642 57.065 58.100 -0.654 0.000 1.137 155 Y CB 1.928 40.049 38.460 -0.564 0.000 1.207 155 Y HN 0.432 nan 8.280 nan 0.000 0.463 156 E N 2.643 122.389 120.200 -0.757 0.000 2.248 156 E HA 0.438 4.783 4.350 -0.008 0.000 0.267 156 E C -1.778 174.422 176.600 -0.667 0.000 0.877 156 E CA -0.842 55.176 56.400 -0.637 0.000 0.759 156 E CB 1.826 31.307 29.700 -0.365 0.000 1.182 156 E HN 0.399 nan 8.360 nan 0.000 0.418 157 F N 2.440 122.406 119.950 0.027 0.000 2.434 157 F HA 0.336 4.858 4.527 -0.008 0.000 0.367 157 F C -2.311 173.518 175.800 0.049 0.000 1.093 157 F CA -2.528 55.509 58.000 0.062 0.000 1.085 157 F CB 1.032 40.139 39.000 0.178 0.000 1.322 157 F HN 0.158 nan 8.300 nan 0.000 0.452 158 P HA 0.023 nan 4.420 nan 0.000 0.272 158 P C -0.508 176.857 177.300 0.108 0.000 1.223 158 P CA -0.433 62.724 63.100 0.093 0.000 0.784 158 P CB 0.670 32.403 31.700 0.056 0.000 0.923 159 Q N 2.261 122.105 119.800 0.073 0.000 2.311 159 Q HA 0.117 4.452 4.340 -0.008 0.000 0.272 159 Q C -0.385 175.649 176.000 0.058 0.000 1.012 159 Q CA 0.268 56.106 55.803 0.058 0.000 0.891 159 Q CB 0.231 28.989 28.738 0.034 0.000 1.201 159 Q HN 0.426 nan 8.270 nan 0.000 0.391 160 Q N 0.470 120.306 119.800 0.060 0.000 2.687 160 Q HA 0.158 4.493 4.340 -0.008 0.000 0.295 160 Q C -0.450 175.584 176.000 0.057 0.000 0.920 160 Q CA -0.863 54.975 55.803 0.060 0.000 0.766 160 Q CB 0.809 29.591 28.738 0.074 0.000 1.467 160 Q HN 0.310 nan 8.270 nan 0.000 0.415 161 K N 0.470 120.903 120.400 0.054 0.000 2.103 161 K HA -0.083 4.232 4.320 -0.008 0.000 0.207 161 K C 1.518 178.149 176.600 0.052 0.000 1.048 161 K CA 2.486 58.803 56.287 0.050 0.000 0.930 161 K CB -0.785 31.742 32.500 0.045 0.000 0.716 161 K HN 0.682 nan 8.250 nan 0.000 0.444 162 S N -1.024 114.706 115.700 0.051 0.000 2.557 162 S HA 0.327 4.792 4.470 -0.008 0.000 0.223 162 S C -0.004 174.612 174.600 0.027 0.000 0.969 162 S CA -0.487 57.734 58.200 0.036 0.000 0.927 162 S CB 0.233 63.449 63.200 0.027 0.000 0.806 162 S HN 0.257 nan 8.310 nan 0.000 0.489 163 L N 1.388 122.639 121.223 0.047 0.000 2.568 163 L HA 0.580 4.915 4.340 -0.008 0.000 0.262 163 L C -0.713 176.218 176.870 0.102 0.000 0.980 163 L CA -0.025 54.844 54.840 0.048 0.000 0.882 163 L CB 1.047 43.108 42.059 0.003 0.000 1.198 163 L HN 0.037 nan 8.230 nan 0.000 0.425 164 N N 2.098 120.877 118.700 0.133 0.000 3.420 164 N HA 0.305 5.040 4.740 -0.008 0.000 0.211 164 N C -1.067 174.428 175.510 -0.024 0.000 1.201 164 N CA -0.224 52.858 53.050 0.053 0.000 1.134 164 N CB 0.239 38.777 38.487 0.084 0.000 1.366 164 N HN 0.323 nan 8.380 nan 0.000 0.606 165 Y N 0.920 121.290 120.300 0.117 0.000 2.320 165 Y HA 0.453 4.998 4.550 -0.008 0.000 0.334 165 Y C -0.777 175.196 175.900 0.121 0.000 1.055 165 Y CA -0.691 57.439 58.100 0.050 0.000 1.143 165 Y CB 0.615 39.092 38.460 0.028 0.000 1.193 165 Y HN 0.137 nan 8.280 nan 0.000 0.477 166 F N -0.178 119.782 119.950 0.017 0.000 2.668 166 F HA 0.824 5.346 4.527 -0.008 0.000 0.309 166 F C -2.153 173.528 175.800 -0.199 0.000 1.117 166 F CA -1.494 56.449 58.000 -0.094 0.000 0.951 166 F CB 0.690 39.602 39.000 -0.146 0.000 1.323 166 F HN 0.078 nan 8.300 nan 0.000 0.451 167 V N 2.939 122.786 119.914 -0.112 0.000 2.604 167 V HA 0.439 4.554 4.120 -0.008 0.000 0.305 167 V C -0.068 175.935 176.094 -0.151 0.000 1.043 167 V CA -0.817 61.255 62.300 -0.380 0.000 0.888 167 V CB 1.870 33.342 31.823 -0.585 0.000 0.995 167 V HN 0.718 nan 8.190 nan 0.000 0.429 168 I N 4.059 124.509 120.570 -0.200 0.000 2.396 168 I HA 0.235 4.400 4.170 -0.008 0.000 0.289 168 I C 1.290 177.316 176.117 -0.151 0.000 1.056 168 I CA 0.018 61.251 61.300 -0.111 0.000 1.365 168 I CB 1.065 38.978 38.000 -0.145 0.000 1.407 168 I HN 0.728 nan 8.210 nan 0.000 0.509 169 K N 4.446 124.785 120.400 -0.101 0.000 2.021 169 K HA -0.007 4.308 4.320 -0.008 0.000 0.205 169 K C 0.410 176.905 176.600 -0.175 0.000 1.047 169 K CA 1.174 57.392 56.287 -0.114 0.000 0.943 169 K CB 0.381 32.849 32.500 -0.054 0.000 0.725 169 K HN 0.604 nan 8.250 nan 0.000 0.439 170 E N -0.160 119.934 120.200 -0.177 0.000 2.390 170 E HA 0.146 4.491 4.350 -0.008 0.000 0.280 170 E C -2.014 174.382 176.600 -0.341 0.000 0.992 170 E CA -0.680 55.519 56.400 -0.335 0.000 0.790 170 E CB 1.669 31.072 29.700 -0.496 0.000 1.248 170 E HN 0.197 nan 8.360 nan 0.000 0.447 171 E N 1.845 121.857 120.200 -0.314 0.000 2.231 171 E HA 0.254 4.599 4.350 -0.008 0.000 0.277 171 E C -0.673 175.747 176.600 -0.300 0.000 0.999 171 E CA -0.460 55.844 56.400 -0.160 0.000 0.827 171 E CB 0.579 30.321 29.700 0.070 0.000 1.101 171 E HN 0.530 nan 8.360 nan 0.000 0.393 172 H N 2.527 121.676 119.070 0.131 0.000 2.429 172 H HA 0.228 4.779 4.556 -0.008 0.000 0.237 172 H C -0.888 174.580 175.328 0.232 0.000 1.378 172 H CA -0.367 55.774 56.048 0.154 0.000 1.170 172 H CB 0.562 30.372 29.762 0.079 0.000 1.671 172 H HN 0.202 nan 8.280 nan 0.000 0.541 173 S N 1.815 117.734 115.700 0.366 0.000 2.439 173 S HA 0.189 4.654 4.470 -0.008 0.000 0.282 173 S C 0.602 175.297 174.600 0.159 0.000 1.170 173 S CA -0.438 57.961 58.200 0.332 0.000 1.054 173 S CB 1.384 64.875 63.200 0.485 0.000 0.956 173 S HN 0.452 nan 8.310 nan 0.000 0.490 174 Q N 1.701 121.533 119.800 0.053 0.000 2.222 174 Q HA 0.479 4.814 4.340 -0.008 0.000 0.252 174 Q C -1.266 174.604 176.000 -0.217 0.000 0.926 174 Q CA -0.265 55.570 55.803 0.053 0.000 0.899 174 Q CB 1.145 29.953 28.738 0.117 0.000 1.250 174 Q HN 0.614 nan 8.270 nan 0.000 0.441 175 F N 0.237 120.422 119.950 0.392 0.000 2.676 175 F HA 0.345 4.867 4.527 -0.008 0.000 0.371 175 F C 0.528 176.491 175.800 0.272 0.000 1.141 175 F CA -0.828 57.397 58.000 0.375 0.000 1.133 175 F CB 1.358 40.620 39.000 0.436 0.000 1.376 175 F HN 0.540 nan 8.300 nan 0.000 0.491 176 G N 4.189 113.128 108.800 0.231 0.000 2.339 176 G HA2 0.488 4.443 3.960 -0.008 0.000 0.287 176 G HA3 0.488 4.443 3.960 -0.008 0.000 0.287 176 G C -0.091 174.899 174.900 0.150 0.000 1.163 176 G CA -0.587 44.595 45.100 0.137 0.000 0.872 176 G HN 0.271 nan 8.290 nan 0.000 0.464 177 M N 1.882 121.553 119.600 0.118 0.000 2.291 177 M HA 0.198 4.673 4.480 -0.008 0.000 0.324 177 M C 0.850 177.156 176.300 0.009 0.000 1.148 177 M CA -0.737 54.625 55.300 0.103 0.000 1.104 177 M CB 1.350 33.933 32.600 -0.029 0.000 1.483 177 M HN 0.558 nan 8.290 nan 0.000 0.467 178 N N -0.024 118.719 118.700 0.072 0.000 2.336 178 N HA 0.235 4.970 4.740 -0.008 0.000 0.189 178 N C -0.150 175.354 175.510 -0.008 0.000 1.113 178 N CA 0.100 53.183 53.050 0.055 0.000 0.858 178 N CB 0.558 39.120 38.487 0.124 0.000 0.970 178 N HN 0.837 nan 8.380 nan 0.000 0.471 179 G N -1.285 107.382 108.800 -0.222 0.000 2.559 179 G HA2 0.097 4.052 3.960 -0.008 0.000 0.291 179 G HA3 0.097 4.052 3.960 -0.008 0.000 0.291 179 G C -1.817 172.821 174.900 -0.437 0.000 1.424 179 G CA -0.737 44.233 45.100 -0.217 0.000 0.786 179 G HN 0.028 nan 8.290 nan 0.000 0.485 180 D N 0.661 120.943 120.400 -0.198 0.000 2.545 180 D HA 0.226 4.861 4.640 -0.008 0.000 0.227 180 D C 0.465 176.739 176.300 -0.043 0.000 1.150 180 D CA -0.154 53.756 54.000 -0.149 0.000 1.046 180 D CB -0.528 40.226 40.800 -0.078 0.000 1.098 180 D HN 0.250 nan 8.370 nan 0.000 0.502 181 H N 1.492 120.568 119.070 0.009 0.000 2.660 181 H HA 0.221 4.772 4.556 -0.008 0.000 0.374 181 H C 0.732 176.055 175.328 -0.008 0.000 1.291 181 H CA -0.269 55.784 56.048 0.009 0.000 1.437 181 H CB 0.558 30.348 29.762 0.046 0.000 1.509 181 H HN 0.277 nan 8.280 nan 0.000 0.614 182 I N 0.853 121.486 120.570 0.104 0.000 2.441 182 I HA 0.306 4.471 4.170 -0.008 0.000 0.287 182 I C 0.521 176.616 176.117 -0.037 0.000 1.049 182 I CA -0.244 61.031 61.300 -0.041 0.000 1.381 182 I CB 0.773 38.685 38.000 -0.146 0.000 1.409 182 I HN 0.486 nan 8.210 nan 0.000 0.523 183 A N 6.745 129.530 122.820 -0.058 0.000 2.380 183 A HA 0.809 5.124 4.320 -0.008 0.000 0.315 183 A C -1.143 176.395 177.584 -0.077 0.000 1.101 183 A CA -0.430 51.666 52.037 0.098 0.000 0.771 183 A CB 0.827 19.991 19.000 0.274 0.000 1.287 183 A HN 0.547 nan 8.150 nan 0.000 0.436 184 F N 3.106 123.185 119.950 0.214 0.000 2.382 184 F HA 0.541 5.063 4.527 -0.008 0.000 0.361 184 F C -0.032 175.997 175.800 0.381 0.000 1.109 184 F CA -0.340 57.736 58.000 0.127 0.000 1.031 184 F CB 1.016 39.938 39.000 -0.129 0.000 1.234 184 F HN 0.720 nan 8.300 nan 0.000 0.445 185 W N 5.065 126.602 121.300 0.395 0.000 3.031 185 W HA 0.831 5.486 4.660 -0.008 0.000 0.337 185 W C -1.778 174.754 176.519 0.021 0.000 1.187 185 W CA -1.705 55.789 57.345 0.247 0.000 1.166 185 W CB 0.958 30.483 29.460 0.107 0.000 1.437 185 W HN 0.398 nan 8.180 nan 0.000 0.551 186 I N -0.657 119.969 120.570 0.093 0.000 2.846 186 I HA 0.626 4.791 4.170 -0.008 0.000 0.307 186 I C -2.632 173.606 176.117 0.201 0.000 1.053 186 I CA -3.170 58.074 61.300 -0.094 0.000 1.050 186 I CB 1.854 39.696 38.000 -0.262 0.000 1.239 186 I HN -0.085 nan 8.210 nan 0.000 0.439 187 P HA 0.074 nan 4.420 nan 0.000 0.264 187 P C 0.130 177.382 177.300 -0.080 0.000 1.193 187 P CA 0.209 63.252 63.100 -0.095 0.000 0.763 187 P CB 0.401 31.800 31.700 -0.501 0.000 0.810 188 G N 2.765 111.423 108.800 -0.237 0.000 2.305 188 G HA2 0.231 4.186 3.960 -0.008 0.000 0.243 188 G HA3 0.231 4.186 3.960 -0.008 0.000 0.243 188 G C -0.533 174.169 174.900 -0.329 0.000 1.288 188 G CA 0.206 45.148 45.100 -0.262 0.000 0.901 188 G HN 0.512 nan 8.290 nan 0.000 0.516 189 D N 1.414 121.762 120.400 -0.086 0.000 2.878 189 D HA 0.076 4.711 4.640 -0.008 0.000 0.211 189 D C -0.309 176.098 176.300 0.178 0.000 1.271 189 D CA -0.579 53.416 54.000 -0.009 0.000 0.845 189 D CB 1.158 42.105 40.800 0.245 0.000 1.679 189 D HN 0.226 nan 8.370 nan 0.000 0.536 190 Y N 1.036 121.397 120.300 0.102 0.000 2.546 190 Y HA 0.158 4.702 4.550 -0.008 0.000 0.287 190 Y C 1.536 177.336 175.900 -0.167 0.000 1.158 190 Y CA 0.260 58.418 58.100 0.096 0.000 1.307 190 Y CB 0.346 38.639 38.460 -0.278 0.000 1.036 190 Y HN 0.366 nan 8.280 nan 0.000 0.532 191 D N -2.331 118.063 120.400 -0.010 0.000 2.399 191 D HA 0.075 4.710 4.640 -0.008 0.000 0.269 191 D C 0.321 176.428 176.300 -0.321 0.000 1.105 191 D CA 0.545 54.411 54.000 -0.223 0.000 0.844 191 D CB 1.142 42.018 40.800 0.126 0.000 1.372 191 D HN 0.078 nan 8.370 nan 0.000 0.517 192 T N -0.275 114.303 114.554 0.040 0.000 2.896 192 T HA 0.356 4.701 4.350 -0.008 0.000 0.297 192 T C -0.849 173.963 174.700 0.187 0.000 1.108 192 T CA -0.277 61.861 62.100 0.064 0.000 1.004 192 T CB 1.867 70.632 68.868 -0.172 0.000 1.159 192 T HN -0.316 nan 8.240 nan 0.000 0.499 193 Q N 0.982 120.845 119.800 0.104 0.000 2.139 193 Q HA 0.311 4.646 4.340 -0.008 0.000 0.219 193 Q C 0.216 176.152 176.000 -0.107 0.000 0.805 193 Q CA -0.066 55.775 55.803 0.063 0.000 1.024 193 Q CB 0.803 29.609 28.738 0.114 0.000 1.163 193 Q HN 0.638 nan 8.270 nan 0.000 0.485 194 E N 0.671 120.680 120.200 -0.319 0.000 2.545 194 E HA 0.047 4.392 4.350 -0.008 0.000 0.271 194 E C -0.968 175.299 176.600 -0.554 0.000 1.508 194 E CA -0.074 56.112 56.400 -0.356 0.000 1.774 194 E CB 0.118 29.670 29.700 -0.247 0.000 1.460 194 E HN 0.234 nan 8.360 nan 0.000 0.449 195 Y N 0.063 120.243 120.300 -0.198 0.000 2.446 195 Y HA 0.178 4.723 4.550 -0.008 0.000 0.338 195 Y C 0.793 176.532 175.900 -0.268 0.000 1.055 195 Y CA -1.449 56.507 58.100 -0.240 0.000 1.101 195 Y CB 0.849 39.186 38.460 -0.205 0.000 1.221 195 Y HN -0.028 nan 8.280 nan 0.000 0.460 196 D N 1.037 121.390 120.400 -0.080 0.000 2.399 196 D HA -0.009 4.626 4.640 -0.008 0.000 0.241 196 D C -0.605 175.634 176.300 -0.102 0.000 1.133 196 D CA 0.401 54.345 54.000 -0.092 0.000 0.890 196 D CB 0.496 41.235 40.800 -0.101 0.000 1.201 196 D HN 0.412 nan 8.370 nan 0.000 0.432 197 Y N 0.457 120.814 120.300 0.096 0.000 2.379 197 Y HA 0.084 4.629 4.550 -0.008 0.000 0.337 197 Y C 1.268 177.080 175.900 -0.146 0.000 1.238 197 Y CA 0.385 58.477 58.100 -0.013 0.000 1.405 197 Y CB 0.778 39.309 38.460 0.117 0.000 1.310 197 Y HN 0.055 nan 8.280 nan 0.000 0.569 198 T N 4.439 118.727 114.554 -0.445 0.000 2.856 198 T HA 0.561 4.906 4.350 -0.008 0.000 0.283 198 T C -0.533 173.874 174.700 -0.489 0.000 1.008 198 T CA -0.661 61.092 62.100 -0.580 0.000 0.997 198 T CB 0.637 68.763 68.868 -1.237 0.000 0.992 198 T HN 0.328 nan 8.240 nan 0.000 0.454 199 I N 3.480 123.910 120.570 -0.233 0.000 2.355 199 I HA 0.537 4.702 4.170 -0.008 0.000 0.288 199 I C 0.227 176.282 176.117 -0.103 0.000 0.999 199 I CA -0.359 60.757 61.300 -0.307 0.000 1.163 199 I CB 1.117 38.879 38.000 -0.396 0.000 1.316 199 I HN 0.725 nan 8.210 nan 0.000 0.454 200 S N 5.917 121.630 115.700 0.022 0.000 2.615 200 S HA 0.583 5.048 4.470 -0.008 0.000 0.269 200 S C -0.676 173.965 174.600 0.068 0.000 1.161 200 S CA -1.235 57.030 58.200 0.108 0.000 0.817 200 S CB 2.012 65.382 63.200 0.284 0.000 1.131 200 S HN 0.398 nan 8.310 nan 0.000 0.467 201 R N 0.673 121.194 120.500 0.036 0.000 2.738 201 R HA 0.298 4.633 4.340 -0.008 0.000 0.268 201 R C 1.401 177.698 176.300 -0.005 0.000 1.062 201 R CA -0.292 55.815 56.100 0.013 0.000 1.158 201 R CB -0.298 30.000 30.300 -0.003 0.000 1.046 201 R HN 0.778 nan 8.270 nan 0.000 0.493 202 L N 0.877 122.082 121.223 -0.029 0.000 2.079 202 L HA -0.237 4.098 4.340 -0.008 0.000 0.210 202 L C 2.242 179.027 176.870 -0.142 0.000 1.081 202 L CA 1.954 56.733 54.840 -0.100 0.000 0.752 202 L CB -0.632 41.354 42.059 -0.122 0.000 0.896 202 L HN 0.670 nan 8.230 nan 0.000 0.433 203 S N -0.934 114.705 115.700 -0.101 0.000 2.507 203 S HA -0.128 4.337 4.470 -0.008 0.000 0.235 203 S C 1.482 176.036 174.600 -0.077 0.000 0.988 203 S CA 0.776 58.919 58.200 -0.095 0.000 0.944 203 S CB -0.227 62.931 63.200 -0.069 0.000 0.762 203 S HN 0.531 nan 8.310 nan 0.000 0.526 204 E N 0.483 120.650 120.200 -0.055 0.000 2.472 204 E HA 0.285 4.630 4.350 -0.008 0.000 0.196 204 E C 1.462 178.048 176.600 -0.023 0.000 1.033 204 E CA -0.043 56.349 56.400 -0.014 0.000 0.886 204 E CB -0.095 29.628 29.700 0.039 0.000 0.944 204 E HN 0.530 nan 8.360 nan 0.000 0.492 205 I N 1.274 121.754 120.570 -0.151 0.000 2.127 205 I HA -0.326 3.839 4.170 -0.008 0.000 0.241 205 I C 2.693 178.665 176.117 -0.241 0.000 1.075 205 I CA 1.252 62.336 61.300 -0.358 0.000 1.334 205 I CB -0.270 37.284 38.000 -0.743 0.000 1.040 205 I HN 0.076 nan 8.210 nan 0.000 0.405 206 R N 1.175 121.555 120.500 -0.199 0.000 2.096 206 R HA -0.196 4.139 4.340 -0.008 0.000 0.240 206 R C 2.247 178.502 176.300 -0.075 0.000 1.139 206 R CA 1.997 58.010 56.100 -0.144 0.000 0.952 206 R CB -0.624 29.604 30.300 -0.120 0.000 0.854 206 R HN 0.451 nan 8.270 nan 0.000 0.436 207 G N -0.002 108.774 108.800 -0.040 0.000 2.471 207 G HA2 -0.126 3.829 3.960 -0.008 0.000 0.219 207 G HA3 -0.126 3.829 3.960 -0.008 0.000 0.219 207 G C 1.261 176.179 174.900 0.030 0.000 1.125 207 G CA 0.319 45.416 45.100 -0.005 0.000 0.775 207 G HN 0.288 nan 8.290 nan 0.000 0.548 208 L N -0.695 120.576 121.223 0.080 0.000 2.590 208 L HA 0.304 4.639 4.340 -0.008 0.000 0.227 208 L C 2.409 179.393 176.870 0.190 0.000 1.099 208 L CA -0.151 54.785 54.840 0.160 0.000 0.872 208 L CB 0.051 42.296 42.059 0.309 0.000 1.088 208 L HN 0.143 nan 8.230 nan 0.000 0.479 209 M N 0.740 120.418 119.600 0.130 0.000 2.080 209 M HA -0.247 4.228 4.480 -0.008 0.000 0.260 209 M C 2.184 178.486 176.300 0.003 0.000 1.068 209 M CA 1.932 57.284 55.300 0.087 0.000 1.109 209 M CB -0.304 32.250 32.600 -0.077 0.000 1.342 209 M HN 0.020 nan 8.290 nan 0.000 0.405 210 K N -0.568 119.823 120.400 -0.016 0.000 2.032 210 K HA -0.187 4.128 4.320 -0.008 0.000 0.209 210 K C 1.683 178.267 176.600 -0.027 0.000 1.048 210 K CA 1.649 57.917 56.287 -0.031 0.000 0.927 210 K CB -0.088 32.399 32.500 -0.022 0.000 0.712 210 K HN 0.317 nan 8.250 nan 0.000 0.441 211 E N -0.111 120.083 120.200 -0.009 0.000 2.285 211 E HA -0.081 4.264 4.350 -0.008 0.000 0.194 211 E C 1.720 178.291 176.600 -0.048 0.000 0.997 211 E CA 0.823 57.213 56.400 -0.016 0.000 0.845 211 E CB 0.034 29.733 29.700 -0.002 0.000 0.782 211 E HN 0.408 nan 8.360 nan 0.000 0.491 212 A N 0.998 123.776 122.820 -0.068 0.000 2.014 212 A HA -0.021 4.294 4.320 -0.008 0.000 0.218 212 A C 1.450 178.865 177.584 -0.282 0.000 1.163 212 A CA 0.245 52.174 52.037 -0.179 0.000 0.652 212 A CB -0.269 18.611 19.000 -0.200 0.000 0.808 212 A HN 0.115 nan 8.150 nan 0.000 0.449 213 I N 2.568 122.992 120.570 -0.243 0.000 2.278 213 I HA 0.104 4.269 4.170 -0.008 0.000 0.296 213 I C 0.535 176.639 176.117 -0.021 0.000 1.121 213 I CA -0.272 60.859 61.300 -0.281 0.000 1.267 213 I CB 0.422 38.295 38.000 -0.211 0.000 1.447 213 I HN 0.242 nan 8.210 nan 0.000 0.509 214 T N 3.661 118.293 114.554 0.130 0.000 2.881 214 T HA 0.505 4.850 4.350 -0.008 0.000 0.278 214 T C -2.477 172.352 174.700 0.214 0.000 0.982 214 T CA -2.131 60.065 62.100 0.160 0.000 0.989 214 T CB 1.135 70.094 68.868 0.151 0.000 1.058 214 T HN 0.115 nan 8.240 nan 0.000 0.529 215 P HA 0.320 nan 4.420 nan 0.000 0.271 215 P C -0.548 176.835 177.300 0.138 0.000 1.216 215 P CA -0.319 62.858 63.100 0.129 0.000 0.776 215 P CB 0.360 32.117 31.700 0.096 0.000 0.881 216 N N 0.429 119.198 118.700 0.114 0.000 2.405 216 N HA 0.069 4.805 4.740 -0.008 0.000 0.274 216 N C 0.673 176.232 175.510 0.082 0.000 1.170 216 N CA -0.301 52.810 53.050 0.102 0.000 0.848 216 N CB 1.686 40.188 38.487 0.026 0.000 1.629 216 N HN 0.245 nan 8.380 nan 0.000 0.481 217 S N 0.529 116.282 115.700 0.089 0.000 2.474 217 S HA -0.004 4.461 4.470 -0.008 0.000 0.235 217 S C 0.623 175.215 174.600 -0.012 0.000 0.997 217 S CA 0.528 58.736 58.200 0.014 0.000 0.949 217 S CB -0.031 63.126 63.200 -0.072 0.000 0.766 217 S HN 0.417 nan 8.310 nan 0.000 0.517 218 S N 1.383 117.100 115.700 0.029 0.000 2.775 218 S HA 0.488 4.953 4.470 -0.008 0.000 0.277 218 S C -1.275 173.354 174.600 0.049 0.000 1.156 218 S CA -0.743 57.492 58.200 0.060 0.000 1.081 218 S CB 0.899 64.182 63.200 0.138 0.000 1.054 218 S HN 0.663 nan 8.310 nan 0.000 0.482 219 Q N 1.928 121.780 119.800 0.086 0.000 2.353 219 Q HA 0.613 4.948 4.340 -0.008 0.000 0.275 219 Q C -1.651 174.415 176.000 0.109 0.000 1.029 219 Q CA -1.047 54.814 55.803 0.096 0.000 0.848 219 Q CB 1.727 30.537 28.738 0.121 0.000 1.390 219 Q HN 0.358 nan 8.270 nan 0.000 0.401 220 T N 2.676 117.276 114.554 0.077 0.000 3.135 220 T HA 0.385 4.730 4.350 -0.008 0.000 0.357 220 T C -2.754 171.807 174.700 -0.230 0.000 1.112 220 T CA -0.995 61.096 62.100 -0.014 0.000 1.290 220 T CB 0.986 69.898 68.868 0.072 0.000 1.018 220 T HN 0.394 nan 8.240 nan 0.000 0.527 221 P HA 0.317 nan 4.420 nan 0.000 0.272 221 P C 0.159 177.217 177.300 -0.403 0.000 1.230 221 P CA -0.565 62.331 63.100 -0.341 0.000 0.788 221 P CB 0.427 31.968 31.700 -0.265 0.000 0.949 222 F N -1.702 117.923 119.950 -0.541 0.000 2.834 222 F HA 0.507 5.029 4.527 -0.008 0.000 0.332 222 F C 0.241 175.765 175.800 -0.460 0.000 1.056 222 F CA -0.348 57.342 58.000 -0.516 0.000 1.178 222 F CB 0.236 38.825 39.000 -0.685 0.000 1.037 222 F HN 0.235 nan 8.300 nan 0.000 0.580 223 S N 0.195 115.393 115.700 -0.837 0.000 2.537 223 S HA 0.190 4.655 4.470 -0.008 0.000 0.271 223 S C -0.062 174.255 174.600 -0.471 0.000 1.148 223 S CA -0.473 57.395 58.200 -0.554 0.000 0.868 223 S CB 1.747 64.590 63.200 -0.594 0.000 1.115 223 S HN 0.316 nan 8.310 nan 0.000 0.461 224 Q N 1.370 121.003 119.800 -0.279 0.000 2.437 224 Q HA -0.015 4.320 4.340 -0.008 0.000 0.210 224 Q C 0.785 176.622 176.000 -0.271 0.000 0.972 224 Q CA 1.587 57.250 55.803 -0.234 0.000 0.903 224 Q CB -0.043 28.608 28.738 -0.145 0.000 0.967 224 Q HN 0.802 nan 8.270 nan 0.000 0.486 225 T N -4.071 110.304 114.554 -0.299 0.000 3.393 225 T HA 0.398 4.743 4.350 -0.008 0.000 0.298 225 T C 0.168 174.695 174.700 -0.288 0.000 1.004 225 T CA -0.189 61.733 62.100 -0.296 0.000 0.956 225 T CB 0.795 69.538 68.868 -0.208 0.000 1.182 225 T HN 0.139 nan 8.240 nan 0.000 0.497 226 G N 1.435 109.951 108.800 -0.474 0.000 2.356 226 G HA2 0.616 4.571 3.960 -0.008 0.000 0.298 226 G HA3 0.616 4.571 3.960 -0.008 0.000 0.298 226 G C -0.371 174.309 174.900 -0.366 0.000 1.145 226 G CA -0.506 44.272 45.100 -0.538 0.000 0.850 226 G HN 0.888 nan 8.290 nan 0.000 0.487 227 V N -0.122 119.777 119.914 -0.024 0.000 3.102 227 V HA 0.657 4.772 4.120 -0.008 0.000 0.312 227 V C -0.339 175.906 176.094 0.252 0.000 1.135 227 V CA -1.236 61.121 62.300 0.094 0.000 1.022 227 V CB 1.572 33.465 31.823 0.116 0.000 1.056 227 V HN 0.750 nan 8.190 nan 0.000 0.436 228 Q N 0.916 120.879 119.800 0.272 0.000 2.249 228 Q HA 0.606 4.941 4.340 -0.008 0.000 0.226 228 Q C -0.020 176.113 176.000 0.221 0.000 0.983 228 Q CA -0.225 55.787 55.803 0.348 0.000 0.930 228 Q CB 1.589 30.525 28.738 0.330 0.000 1.193 228 Q HN 1.038 nan 8.270 nan 0.000 0.508 229 T N -2.890 111.782 114.554 0.197 0.000 2.940 229 T HA 0.699 5.044 4.350 -0.008 0.000 0.288 229 T C -0.477 174.238 174.700 0.025 0.000 1.033 229 T CA -0.924 61.239 62.100 0.106 0.000 1.033 229 T CB 1.438 70.421 68.868 0.193 0.000 1.079 229 T HN 0.619 nan 8.240 nan 0.000 0.496 230 A N 2.212 124.837 122.820 -0.325 0.000 2.450 230 A HA 0.560 4.875 4.320 -0.008 0.000 0.255 230 A C -0.117 177.405 177.584 -0.103 0.000 1.096 230 A CA -0.614 51.171 52.037 -0.420 0.000 0.778 230 A CB -0.303 18.225 19.000 -0.786 0.000 1.031 230 A HN 0.934 nan 8.150 nan 0.000 0.494 231 L N 3.207 124.384 121.223 -0.076 0.000 2.289 231 L HA 0.720 5.055 4.340 -0.008 0.000 0.285 231 L C -0.273 176.592 176.870 -0.008 0.000 1.049 231 L CA -0.302 54.528 54.840 -0.017 0.000 0.804 231 L CB 1.301 43.259 42.059 -0.167 0.000 1.195 231 L HN 0.778 nan 8.230 nan 0.000 0.428 232 M N 5.940 125.596 119.600 0.092 0.000 2.364 232 M HA 0.656 5.131 4.480 -0.008 0.000 0.334 232 M C -1.288 175.169 176.300 0.261 0.000 1.107 232 M CA 0.056 55.402 55.300 0.077 0.000 0.988 232 M CB 1.500 34.049 32.600 -0.084 0.000 1.673 232 M HN 0.657 nan 8.290 nan 0.000 0.441 233 M N 3.374 123.081 119.600 0.178 0.000 2.572 233 M HA 0.490 4.965 4.480 -0.008 0.000 0.299 233 M C -1.242 175.112 176.300 0.089 0.000 1.205 233 M CA -0.735 54.689 55.300 0.206 0.000 0.876 233 M CB 2.692 35.384 32.600 0.154 0.000 1.728 233 M HN 0.610 nan 8.290 nan 0.000 0.458 234 K N 1.652 122.083 120.400 0.051 0.000 2.376 234 K HA 0.557 4.872 4.320 -0.008 0.000 0.257 234 K C -0.877 175.558 176.600 -0.275 0.000 0.939 234 K CA -0.395 55.754 56.287 -0.230 0.000 0.809 234 K CB 1.704 34.149 32.500 -0.091 0.000 1.121 234 K HN 0.805 nan 8.250 nan 0.000 0.425 235 T N 0.098 114.392 114.554 -0.433 0.000 2.934 235 T HA 0.204 4.549 4.350 -0.008 0.000 0.283 235 T C 0.582 175.185 174.700 -0.162 0.000 1.005 235 T CA -0.551 61.345 62.100 -0.340 0.000 1.041 235 T CB 1.182 69.772 68.868 -0.464 0.000 1.042 235 T HN 0.474 nan 8.240 nan 0.000 0.505 236 D N 0.599 120.982 120.400 -0.027 0.000 2.219 236 D HA -0.032 4.603 4.640 -0.008 0.000 0.205 236 D C 1.226 177.513 176.300 -0.022 0.000 0.970 236 D CA 1.003 54.996 54.000 -0.012 0.000 0.851 236 D CB -0.102 40.717 40.800 0.031 0.000 0.943 236 D HN 0.830 nan 8.370 nan 0.000 0.488 237 D N -1.020 119.366 120.400 -0.023 0.000 2.434 237 D HA 0.192 4.827 4.640 -0.008 0.000 0.232 237 D C 1.225 177.509 176.300 -0.028 0.000 1.166 237 D CA 0.088 54.083 54.000 -0.008 0.000 0.830 237 D CB -0.271 40.543 40.800 0.023 0.000 0.960 237 D HN 0.144 nan 8.370 nan 0.000 0.497 238 G N 0.073 108.819 108.800 -0.090 0.000 2.143 238 G HA2 -0.240 3.715 3.960 -0.008 0.000 0.249 238 G HA3 -0.240 3.715 3.960 -0.008 0.000 0.249 238 G C -0.047 174.757 174.900 -0.160 0.000 0.981 238 G CA 0.228 45.266 45.100 -0.103 0.000 0.665 238 G HN 0.421 nan 8.290 nan 0.000 0.528 239 L N -0.763 120.312 121.223 -0.247 0.000 2.352 239 L HA 0.728 5.063 4.340 -0.008 0.000 0.269 239 L C 0.038 176.586 176.870 -0.536 0.000 1.034 239 L CA -1.399 53.294 54.840 -0.245 0.000 0.806 239 L CB 1.146 43.113 42.059 -0.153 0.000 1.244 239 L HN 0.062 nan 8.230 nan 0.000 0.447 240 Y N 1.760 121.963 120.300 -0.161 0.000 2.364 240 Y HA 0.594 5.139 4.550 -0.008 0.000 0.340 240 Y C -0.119 175.681 175.900 -0.166 0.000 0.975 240 Y CA -0.456 57.541 58.100 -0.171 0.000 1.089 240 Y CB 1.729 40.078 38.460 -0.185 0.000 1.192 240 Y HN 0.273 nan 8.280 nan 0.000 0.454 241 I N 3.678 124.232 120.570 -0.026 0.000 2.498 241 I HA 0.291 4.456 4.170 -0.008 0.000 0.290 241 I C -0.924 175.191 176.117 -0.004 0.000 1.032 241 I CA -0.805 60.480 61.300 -0.024 0.000 1.073 241 I CB 1.851 39.840 38.000 -0.019 0.000 1.251 241 I HN 0.596 nan 8.210 nan 0.000 0.426 242 N N 7.725 126.416 118.700 -0.014 0.000 2.372 242 N HA 0.517 5.252 4.740 -0.008 0.000 0.285 242 N C -1.660 173.821 175.510 -0.048 0.000 1.008 242 N CA -0.422 52.608 53.050 -0.034 0.000 0.880 242 N CB 1.852 40.316 38.487 -0.039 0.000 1.239 242 N HN 0.536 nan 8.380 nan 0.000 0.484 243 L N 3.166 124.323 121.223 -0.110 0.000 2.296 243 L HA 0.465 4.800 4.340 -0.008 0.000 0.286 243 L C -0.261 176.553 176.870 -0.093 0.000 1.023 243 L CA -0.603 54.114 54.840 -0.204 0.000 0.812 243 L CB 1.327 43.118 42.059 -0.448 0.000 1.223 243 L HN 0.637 nan 8.230 nan 0.000 0.421 244 H N 1.795 120.747 119.070 -0.196 0.000 2.950 244 H HA 0.511 5.062 4.556 -0.008 0.000 0.272 244 H C -1.608 173.670 175.328 -0.084 0.000 1.495 244 H CA -0.777 55.203 56.048 -0.114 0.000 1.183 244 H CB 1.630 31.345 29.762 -0.077 0.000 1.867 244 H HN 0.657 nan 8.280 nan 0.000 0.597 245 E N 0.594 120.514 120.200 -0.467 0.000 2.416 245 E HA 0.789 5.134 4.350 -0.008 0.000 0.273 245 E C -1.625 174.716 176.600 -0.431 0.000 0.935 245 E CA -1.483 54.727 56.400 -0.316 0.000 0.784 245 E CB 2.880 32.485 29.700 -0.158 0.000 1.301 245 E HN 0.652 nan 8.360 nan 0.000 0.454 246 A N 0.802 123.523 122.820 -0.165 0.000 2.449 246 A HA 0.731 5.046 4.320 -0.008 0.000 0.302 246 A C -0.145 177.461 177.584 0.037 0.000 1.048 246 A CA -0.351 51.628 52.037 -0.097 0.000 0.708 246 A CB 1.390 20.327 19.000 -0.105 0.000 1.274 246 A HN 1.821 nan 8.150 nan 0.000 0.410 247 A N 0.379 123.216 122.820 0.028 0.000 2.815 247 A HA -0.085 4.230 4.320 -0.008 0.000 0.292 247 A C 0.004 177.622 177.584 0.056 0.000 1.457 247 A CA 0.651 52.732 52.037 0.073 0.000 0.735 247 A CB -2.246 16.843 19.000 0.149 0.000 1.056 247 A HN 2.127 nan 8.150 nan 0.000 0.474 248 L N 1.156 122.411 121.223 0.054 0.000 2.448 248 L HA 0.520 4.856 4.340 -0.008 0.000 0.278 248 L C 0.231 177.177 176.870 0.127 0.000 1.201 248 L CA 0.689 55.580 54.840 0.085 0.000 1.036 248 L CB 0.477 42.590 42.059 0.091 0.000 1.325 248 L HN 1.179 nan 8.230 nan 0.000 0.441 249 V N 0.536 120.522 119.914 0.120 0.000 2.760 249 V HA 0.599 4.714 4.120 -0.008 0.000 0.309 249 V C -0.380 175.803 176.094 0.147 0.000 1.077 249 V CA -0.888 61.490 62.300 0.130 0.000 0.910 249 V CB 1.749 33.640 31.823 0.114 0.000 1.008 249 V HN 0.517 nan 8.190 nan 0.000 0.424 250 D N 1.531 122.017 120.400 0.142 0.000 2.723 250 D HA -0.205 4.430 4.640 -0.008 0.000 0.236 250 D C -0.786 175.663 176.300 0.248 0.000 1.138 250 D CA 1.901 55.986 54.000 0.141 0.000 0.676 250 D CB -1.022 39.841 40.800 0.104 0.000 1.069 250 D HN 0.965 nan 8.370 nan 0.000 0.430 251 Y N -1.071 119.264 120.300 0.059 0.000 2.662 251 Y HA 0.320 4.865 4.550 -0.008 0.000 0.334 251 Y C -0.617 175.333 175.900 0.084 0.000 1.185 251 Y CA -0.707 57.429 58.100 0.061 0.000 1.074 251 Y CB 1.260 39.755 38.460 0.058 0.000 1.330 251 Y HN -0.139 nan 8.280 nan 0.000 0.458 252 S N 1.719 117.345 115.700 -0.124 0.000 2.584 252 S HA 0.303 4.768 4.470 -0.008 0.000 0.273 252 S C -0.271 174.416 174.600 0.146 0.000 1.311 252 S CA -0.458 57.746 58.200 0.008 0.000 1.034 252 S CB 0.293 63.419 63.200 -0.123 0.000 0.939 252 S HN 0.821 nan 8.310 nan 0.000 0.513 253 C N 6.943 126.345 119.300 0.171 0.000 2.642 253 C HA 0.273 4.728 4.460 -0.008 0.000 0.420 253 C C 0.607 175.587 174.990 -0.017 0.000 1.349 253 C CA -0.288 58.792 59.018 0.103 0.000 1.821 253 C CB -1.261 26.554 27.740 0.125 0.000 2.637 253 C HN 0.900 nan 8.230 nan 0.000 0.605 254 M N 5.655 125.243 119.600 -0.020 0.000 2.180 254 M HA 0.363 4.838 4.480 -0.008 0.000 0.358 254 M C -0.446 175.761 176.300 -0.155 0.000 1.233 254 M CA 0.185 55.495 55.300 0.018 0.000 1.114 254 M CB 0.335 33.022 32.600 0.145 0.000 1.594 254 M HN 0.919 nan 8.290 nan 0.000 0.467 255 H N 3.144 122.408 119.070 0.323 0.000 2.810 255 H HA 0.704 5.255 4.556 -0.008 0.000 0.316 255 H C -1.177 174.382 175.328 0.386 0.000 1.426 255 H CA -0.732 55.533 56.048 0.362 0.000 1.413 255 H CB 1.362 31.402 29.762 0.465 0.000 1.874 255 H HN 0.573 nan 8.280 nan 0.000 0.737 256 L N 0.964 122.513 121.223 0.544 0.000 2.386 256 L HA 0.369 4.704 4.340 -0.008 0.000 0.271 256 L C -0.683 176.527 176.870 0.567 0.000 0.993 256 L CA -0.812 54.327 54.840 0.497 0.000 0.819 256 L CB 1.768 43.985 42.059 0.263 0.000 1.294 256 L HN 0.548 nan 8.230 nan 0.000 0.414 257 N N 2.444 121.495 118.700 0.586 0.000 2.392 257 N HA 0.476 5.211 4.740 -0.008 0.000 0.283 257 N C -1.353 174.360 175.510 0.339 0.000 1.003 257 N CA -0.488 52.824 53.050 0.437 0.000 0.892 257 N CB 1.662 40.456 38.487 0.512 0.000 1.193 257 N HN 0.394 nan 8.380 nan 0.000 0.487 258 L N 2.756 124.050 121.223 0.119 0.000 2.275 258 L HA 0.413 4.748 4.340 -0.008 0.000 0.288 258 L C -0.491 176.302 176.870 -0.128 0.000 1.046 258 L CA -0.434 54.293 54.840 -0.188 0.000 0.805 258 L CB 0.776 42.573 42.059 -0.436 0.000 1.193 258 L HN 0.544 nan 8.230 nan 0.000 0.426 259 D N 3.201 123.530 120.400 -0.118 0.000 2.374 259 D HA 0.062 4.697 4.640 -0.008 0.000 0.240 259 D C 0.170 176.376 176.300 -0.156 0.000 1.229 259 D CA -0.208 53.743 54.000 -0.082 0.000 0.895 259 D CB 0.794 41.578 40.800 -0.026 0.000 1.046 259 D HN 0.646 nan 8.370 nan 0.000 0.498 260 D N 2.877 123.189 120.400 -0.147 0.000 2.325 260 D HA -0.058 4.577 4.640 -0.008 0.000 0.225 260 D C 1.052 177.280 176.300 -0.119 0.000 1.096 260 D CA -0.022 53.878 54.000 -0.167 0.000 0.844 260 D CB 0.388 41.086 40.800 -0.170 0.000 0.925 260 D HN 0.241 nan 8.370 nan 0.000 0.513 261 K N 0.574 120.919 120.400 -0.091 0.000 2.141 261 K HA 0.081 4.396 4.320 -0.008 0.000 0.202 261 K C 1.015 177.572 176.600 -0.073 0.000 1.045 261 K CA 0.365 56.610 56.287 -0.069 0.000 0.971 261 K CB 0.186 32.658 32.500 -0.048 0.000 0.795 261 K HN 0.017 nan 8.250 nan 0.000 0.459 262 N N 0.854 119.510 118.700 -0.074 0.000 2.336 262 N HA 0.024 4.759 4.740 -0.008 0.000 0.189 262 N C -0.177 175.277 175.510 -0.094 0.000 1.113 262 N CA 0.144 53.154 53.050 -0.067 0.000 0.858 262 N CB 0.309 38.770 38.487 -0.043 0.000 0.970 262 N HN 0.101 nan 8.380 nan 0.000 0.471 263 M N 0.466 119.979 119.600 -0.145 0.000 2.253 263 M HA -0.149 4.326 4.480 -0.008 0.000 0.195 263 M C -1.150 175.039 176.300 -0.186 0.000 0.512 263 M CA 0.457 55.627 55.300 -0.216 0.000 0.442 263 M CB -2.507 29.971 32.600 -0.204 0.000 1.189 263 M HN -0.268 nan 8.290 nan 0.000 0.923 264 V N 1.194 121.008 119.914 -0.167 0.000 2.444 264 V HA 0.542 4.657 4.120 -0.008 0.000 0.294 264 V C 0.199 176.271 176.094 -0.038 0.000 1.022 264 V CA -0.661 61.622 62.300 -0.028 0.000 0.850 264 V CB 1.884 33.733 31.823 0.042 0.000 0.992 264 V HN 0.299 nan 8.190 nan 0.000 0.426 265 F N 2.869 122.966 119.950 0.245 0.000 2.384 265 F HA 0.545 5.067 4.527 -0.008 0.000 0.338 265 F C 0.548 176.616 175.800 0.446 0.000 1.103 265 F CA -0.125 58.065 58.000 0.317 0.000 1.157 265 F CB 1.054 40.244 39.000 0.317 0.000 1.167 265 F HN 0.496 nan 8.300 nan 0.000 0.529 266 E N 0.729 121.309 120.200 0.634 0.000 2.314 266 E HA 0.374 4.719 4.350 -0.008 0.000 0.272 266 E C -1.060 175.893 176.600 0.588 0.000 0.884 266 E CA -0.901 55.840 56.400 0.568 0.000 0.753 266 E CB 1.482 31.438 29.700 0.426 0.000 1.213 266 E HN 0.618 nan 8.360 nan 0.000 0.432 267 S N 3.806 119.845 115.700 0.565 0.000 2.563 267 S HA -0.043 4.422 4.470 -0.008 0.000 0.294 267 S C -0.489 174.354 174.600 0.404 0.000 1.279 267 S CA -0.481 58.007 58.200 0.479 0.000 1.069 267 S CB 0.310 63.760 63.200 0.416 0.000 0.828 267 S HN 0.547 nan 8.310 nan 0.000 0.497 268 W N 5.686 127.093 121.300 0.178 0.000 2.631 268 W HA 0.427 5.082 4.660 -0.008 0.000 0.321 268 W C -1.671 174.862 176.519 0.024 0.000 1.004 268 W CA -1.332 56.036 57.345 0.040 0.000 1.291 268 W CB 0.736 30.173 29.460 -0.038 0.000 1.300 268 W HN 0.701 nan 8.180 nan 0.000 0.422 269 L N 3.771 125.009 121.223 0.025 0.000 2.468 269 L HA 0.416 4.751 4.340 -0.008 0.000 0.254 269 L C 0.991 177.892 176.870 0.053 0.000 1.171 269 L CA -0.285 54.587 54.840 0.053 0.000 0.809 269 L CB 0.678 42.687 42.059 -0.084 0.000 1.155 269 L HN 0.164 nan 8.230 nan 0.000 0.473 270 T N 2.286 116.867 114.554 0.045 0.000 2.780 270 T HA 0.294 4.639 4.350 -0.008 0.000 0.294 270 T C -2.346 172.206 174.700 -0.246 0.000 0.949 270 T CA -1.030 60.977 62.100 -0.154 0.000 1.074 270 T CB 1.045 69.990 68.868 0.128 0.000 0.910 270 T HN 0.373 nan 8.240 nan 0.000 0.501 271 P HA 0.240 nan 4.420 nan 0.000 0.276 271 P C -0.556 176.731 177.300 -0.023 0.000 1.244 271 P CA -0.551 62.443 63.100 -0.177 0.000 0.801 271 P CB 0.799 32.415 31.700 -0.141 0.000 1.006 272 D N 0.658 121.055 120.400 -0.005 0.000 2.440 272 D HA 0.163 4.799 4.640 -0.008 0.000 0.269 272 D C 1.259 177.538 176.300 -0.036 0.000 1.249 272 D CA -0.621 53.375 54.000 -0.008 0.000 1.055 272 D CB -0.426 40.368 40.800 -0.009 0.000 1.104 272 D HN 0.283 nan 8.370 nan 0.000 0.561 273 A N -0.811 121.939 122.820 -0.117 0.000 2.125 273 A HA -0.129 4.186 4.320 -0.008 0.000 0.219 273 A C 1.709 179.252 177.584 -0.070 0.000 1.156 273 A CA 1.103 53.064 52.037 -0.127 0.000 0.671 273 A CB -0.567 18.316 19.000 -0.196 0.000 0.794 273 A HN 0.533 nan 8.150 nan 0.000 0.459 274 K N -1.866 118.504 120.400 -0.050 0.000 2.358 274 K HA 0.297 4.612 4.320 -0.008 0.000 0.197 274 K C 0.995 177.593 176.600 -0.003 0.000 1.025 274 K CA 0.441 56.714 56.287 -0.024 0.000 1.104 274 K CB 0.346 32.835 32.500 -0.018 0.000 0.855 274 K HN 0.553 nan 8.250 nan 0.000 0.531 275 G N 1.679 110.481 108.800 0.003 0.000 2.175 275 G HA2 -0.194 3.761 3.960 -0.008 0.000 0.244 275 G HA3 -0.194 3.761 3.960 -0.008 0.000 0.244 275 G C -0.267 174.609 174.900 -0.041 0.000 0.982 275 G CA -0.085 45.015 45.100 -0.000 0.000 0.641 275 G HN 0.265 nan 8.290 nan 0.000 0.527 276 D N 0.078 120.458 120.400 -0.033 0.000 2.354 276 D HA 0.500 5.135 4.640 -0.008 0.000 0.247 276 D C 0.923 177.166 176.300 -0.095 0.000 1.138 276 D CA 0.021 53.979 54.000 -0.071 0.000 0.958 276 D CB 0.733 41.501 40.800 -0.053 0.000 1.144 276 D HN 0.276 nan 8.370 nan 0.000 0.458 277 K N -0.106 120.197 120.400 -0.161 0.000 2.792 277 K HA 0.447 4.762 4.320 -0.008 0.000 0.207 277 K C -0.193 176.246 176.600 -0.267 0.000 1.103 277 K CA -0.490 55.678 56.287 -0.198 0.000 1.048 277 K CB 1.272 33.630 32.500 -0.237 0.000 0.777 277 K HN 0.602 nan 8.250 nan 0.000 0.468 278 G N 1.035 109.708 108.800 -0.212 0.000 2.542 278 G HA2 -0.068 3.887 3.960 -0.008 0.000 0.391 278 G HA3 -0.068 3.887 3.960 -0.008 0.000 0.391 278 G C -1.767 172.976 174.900 -0.261 0.000 1.551 278 G CA -1.029 43.935 45.100 -0.226 0.000 0.946 278 G HN 0.055 nan 8.290 nan 0.000 0.662 279 Y N 2.943 123.139 120.300 -0.173 0.000 2.383 279 Y HA 0.699 5.244 4.550 -0.008 0.000 0.344 279 Y C 0.911 176.661 175.900 -0.251 0.000 0.986 279 Y CA -0.500 57.497 58.100 -0.171 0.000 1.175 279 Y CB 1.333 39.758 38.460 -0.059 0.000 1.152 279 Y HN 0.443 nan 8.280 nan 0.000 0.511 280 M N 3.375 122.709 119.600 -0.443 0.000 2.598 280 M HA 0.441 4.916 4.480 -0.008 0.000 0.317 280 M C -0.918 175.048 176.300 -0.558 0.000 1.179 280 M CA -0.847 54.071 55.300 -0.636 0.000 0.936 280 M CB 2.167 33.901 32.600 -1.443 0.000 1.713 280 M HN 0.597 nan 8.290 nan 0.000 0.460 281 Q N 1.638 121.201 119.800 -0.396 0.000 2.263 281 Q HA 0.418 4.753 4.340 -0.008 0.000 0.266 281 Q C -1.048 174.814 176.000 -0.231 0.000 1.002 281 Q CA -0.315 55.217 55.803 -0.453 0.000 0.790 281 Q CB 2.089 30.507 28.738 -0.533 0.000 1.272 281 Q HN 0.903 nan 8.270 nan 0.000 0.435 282 T N 1.389 115.866 114.554 -0.128 0.000 2.898 282 T HA 0.464 4.809 4.350 -0.008 0.000 0.301 282 T C -2.199 172.486 174.700 -0.024 0.000 1.049 282 T CA -1.154 60.962 62.100 0.027 0.000 1.095 282 T CB 0.654 69.592 68.868 0.117 0.000 0.976 282 T HN 0.414 nan 8.240 nan 0.000 0.539 283 P HA 0.382 nan 4.420 nan 0.000 0.276 283 P C -0.344 177.003 177.300 0.077 0.000 1.235 283 P CA -0.498 62.642 63.100 0.067 0.000 0.772 283 P CB 0.026 31.750 31.700 0.040 0.000 0.871 284 C N 1.370 120.768 119.300 0.163 0.000 3.318 284 C HA 0.690 5.145 4.460 -0.008 0.000 0.322 284 C C -1.196 173.944 174.990 0.249 0.000 1.398 284 C CA -0.794 58.325 59.018 0.169 0.000 1.339 284 C CB 1.746 29.570 27.740 0.140 0.000 1.668 284 C HN 0.508 nan 8.230 nan 0.000 0.462 285 N N 0.324 119.108 118.700 0.141 0.000 2.284 285 N HA 0.659 5.395 4.740 -0.008 0.000 0.289 285 N C -0.505 174.975 175.510 -0.049 0.000 1.179 285 N CA -0.125 52.911 53.050 -0.022 0.000 0.774 285 N CB 2.259 40.623 38.487 -0.205 0.000 1.548 285 N HN 1.049 nan 8.380 nan 0.000 0.473 286 T N -1.832 112.621 114.554 -0.168 0.000 2.788 286 T HA 0.450 4.795 4.350 -0.008 0.000 0.287 286 T C -2.479 171.899 174.700 -0.536 0.000 1.007 286 T CA -1.179 60.596 62.100 -0.541 0.000 1.005 286 T CB 0.619 69.278 68.868 -0.348 0.000 1.012 286 T HN 0.153 nan 8.240 nan 0.000 0.530 287 P HA 0.175 nan 4.420 nan 0.000 0.271 287 P C -0.636 176.470 177.300 -0.324 0.000 1.233 287 P CA -0.573 62.341 63.100 -0.311 0.000 0.789 287 P CB 0.260 31.856 31.700 -0.173 0.000 0.951 288 W N 0.938 122.097 121.300 -0.235 0.000 2.170 288 W HA 0.306 4.961 4.660 -0.008 0.000 0.336 288 W C 0.681 176.998 176.519 -0.337 0.000 1.283 288 W CA 0.269 57.440 57.345 -0.291 0.000 1.224 288 W CB 0.117 29.428 29.460 -0.248 0.000 1.132 288 W HN 0.109 nan 8.180 nan 0.000 0.571 289 R N 1.176 121.495 120.500 -0.302 0.000 2.514 289 R HA 0.558 4.893 4.340 -0.008 0.000 0.301 289 R C -0.300 175.820 176.300 -0.300 0.000 0.962 289 R CA -0.707 55.165 56.100 -0.380 0.000 0.882 289 R CB 1.297 31.192 30.300 -0.675 0.000 1.143 289 R HN 0.410 nan 8.270 nan 0.000 0.452 290 T N -0.460 114.036 114.554 -0.095 0.000 2.876 290 T HA 0.723 5.068 4.350 -0.008 0.000 0.289 290 T C -0.202 174.539 174.700 0.068 0.000 1.014 290 T CA -0.776 61.321 62.100 -0.005 0.000 0.986 290 T CB 1.044 69.885 68.868 -0.046 0.000 1.021 290 T HN 0.324 nan 8.240 nan 0.000 0.458 291 I N 2.872 123.534 120.570 0.153 0.000 2.420 291 I HA 0.432 4.597 4.170 -0.008 0.000 0.282 291 I C -0.571 175.605 176.117 0.099 0.000 1.019 291 I CA -0.686 60.713 61.300 0.165 0.000 1.130 291 I CB 1.366 39.566 38.000 0.332 0.000 1.262 291 I HN 0.597 nan 8.210 nan 0.000 0.454 292 I N 6.872 127.459 120.570 0.028 0.000 2.336 292 I HA 0.583 4.748 4.170 -0.008 0.000 0.292 292 I C -0.571 175.521 176.117 -0.041 0.000 0.991 292 I CA -0.838 60.450 61.300 -0.020 0.000 1.227 292 I CB 1.879 39.844 38.000 -0.058 0.000 1.366 292 I HN 0.282 nan 8.210 nan 0.000 0.466 293 V N 5.406 125.265 119.914 -0.091 0.000 2.932 293 V HA 0.779 4.894 4.120 -0.008 0.000 0.307 293 V C -1.036 174.822 176.094 -0.394 0.000 1.147 293 V CA 0.050 62.225 62.300 -0.209 0.000 0.951 293 V CB 2.415 34.104 31.823 -0.224 0.000 1.031 293 V HN 0.824 nan 8.190 nan 0.000 0.426 294 S N 2.451 117.905 115.700 -0.410 0.000 2.587 294 S HA 0.456 4.921 4.470 -0.008 0.000 0.269 294 S C -0.849 173.678 174.600 -0.123 0.000 1.154 294 S CA 0.181 58.153 58.200 -0.380 0.000 0.824 294 S CB 1.929 65.073 63.200 -0.094 0.000 1.118 294 S HN 1.090 nan 8.310 nan 0.000 0.462 295 D N 0.743 121.220 120.400 0.130 0.000 2.328 295 D HA 0.236 4.871 4.640 -0.008 0.000 0.221 295 D C -0.203 176.248 176.300 0.252 0.000 1.072 295 D CA 0.088 54.235 54.000 0.244 0.000 0.850 295 D CB 0.120 41.107 40.800 0.312 0.000 0.922 295 D HN 0.290 nan 8.370 nan 0.000 0.516 296 D N -0.044 120.450 120.400 0.157 0.000 2.620 296 D HA 0.423 5.058 4.640 -0.008 0.000 0.252 296 D C 0.854 177.048 176.300 -0.176 0.000 1.207 296 D CA -0.713 53.306 54.000 0.031 0.000 0.884 296 D CB 1.839 42.660 40.800 0.036 0.000 1.262 296 D HN -0.067 nan 8.370 nan 0.000 0.552 297 A N 4.479 126.959 122.820 -0.566 0.000 1.978 297 A HA -0.181 4.134 4.320 -0.008 0.000 0.220 297 A C 1.959 179.378 177.584 -0.274 0.000 1.170 297 A CA 1.144 52.705 52.037 -0.793 0.000 0.636 297 A CB -0.219 18.010 19.000 -1.285 0.000 0.810 297 A HN 0.670 nan 8.150 nan 0.000 0.448 298 R N -0.265 120.105 120.500 -0.216 0.000 2.127 298 R HA -0.123 4.212 4.340 -0.008 0.000 0.238 298 R C 1.324 177.452 176.300 -0.288 0.000 1.134 298 R CA 1.413 57.388 56.100 -0.209 0.000 0.975 298 R CB -0.324 29.933 30.300 -0.071 0.000 0.865 298 R HN 0.478 nan 8.270 nan 0.000 0.447 299 N N 0.332 118.922 118.700 -0.183 0.000 2.457 299 N HA -0.042 4.693 4.740 -0.008 0.000 0.180 299 N C 1.509 176.897 175.510 -0.203 0.000 1.050 299 N CA 0.680 53.635 53.050 -0.159 0.000 0.906 299 N CB 0.052 38.503 38.487 -0.060 0.000 0.968 299 N HN 0.152 nan 8.380 nan 0.000 0.445 300 I N 0.820 121.267 120.570 -0.204 0.000 2.252 300 I HA -0.167 3.998 4.170 -0.008 0.000 0.245 300 I C 2.063 177.975 176.117 -0.341 0.000 1.102 300 I CA 0.818 62.009 61.300 -0.181 0.000 1.385 300 I CB -0.986 36.995 38.000 -0.031 0.000 1.064 300 I HN 0.114 nan 8.210 nan 0.000 0.414 301 L N 0.688 121.557 121.223 -0.590 0.000 2.141 301 L HA -0.121 4.214 4.340 -0.008 0.000 0.209 301 L C 2.630 178.974 176.870 -0.876 0.000 1.094 301 L CA 1.144 55.441 54.840 -0.906 0.000 0.763 301 L CB -0.645 40.576 42.059 -1.397 0.000 0.908 301 L HN 0.174 nan 8.230 nan 0.000 0.437 302 A N -1.009 121.362 122.820 -0.749 0.000 2.119 302 A HA -0.051 4.264 4.320 -0.008 0.000 0.216 302 A C 1.491 178.970 177.584 -0.176 0.000 1.152 302 A CA 0.368 52.216 52.037 -0.316 0.000 0.708 302 A CB -0.240 18.687 19.000 -0.121 0.000 0.805 302 A HN 0.294 nan 8.150 nan 0.000 0.460 303 S N -0.042 115.530 115.700 -0.213 0.000 2.562 303 S HA 0.262 4.727 4.470 -0.008 0.000 0.281 303 S C 0.723 175.228 174.600 -0.158 0.000 1.333 303 S CA -0.416 57.685 58.200 -0.165 0.000 1.052 303 S CB 0.204 63.300 63.200 -0.172 0.000 0.884 303 S HN 0.397 nan 8.310 nan 0.000 0.506 304 R N 4.193 124.600 120.500 -0.155 0.000 2.613 304 R HA 0.293 4.628 4.340 -0.008 0.000 0.361 304 R C 1.237 177.414 176.300 -0.205 0.000 1.072 304 R CA -0.131 55.891 56.100 -0.130 0.000 1.089 304 R CB -0.563 29.692 30.300 -0.076 0.000 1.343 304 R HN 0.681 nan 8.270 nan 0.000 0.571 305 I N 0.547 120.897 120.570 -0.367 0.000 2.163 305 I HA -0.307 3.858 4.170 -0.008 0.000 0.243 305 I C 1.743 177.626 176.117 -0.390 0.000 1.085 305 I CA 1.699 62.621 61.300 -0.631 0.000 1.347 305 I CB -0.276 37.320 38.000 -0.673 0.000 1.044 305 I HN 0.099 nan 8.210 nan 0.000 0.408 306 T N 1.418 115.836 114.554 -0.228 0.000 2.652 306 T HA -0.184 4.161 4.350 -0.008 0.000 0.267 306 T C 1.939 176.566 174.700 -0.123 0.000 1.039 306 T CA 1.415 63.422 62.100 -0.155 0.000 1.153 306 T CB -0.478 68.358 68.868 -0.053 0.000 0.863 306 T HN 0.237 nan 8.240 nan 0.000 0.428 307 L N 0.895 122.092 121.223 -0.043 0.000 2.042 307 L HA -0.138 4.197 4.340 -0.008 0.000 0.210 307 L C 2.444 179.324 176.870 0.017 0.000 1.076 307 L CA 1.457 56.327 54.840 0.049 0.000 0.749 307 L CB -0.744 41.445 42.059 0.217 0.000 0.893 307 L HN 0.352 nan 8.230 nan 0.000 0.432 308 N N -0.182 118.537 118.700 0.031 0.000 2.272 308 N HA -0.161 4.574 4.740 -0.008 0.000 0.185 308 N C 1.596 176.985 175.510 -0.201 0.000 1.014 308 N CA 0.760 53.825 53.050 0.024 0.000 0.870 308 N CB -0.041 38.501 38.487 0.090 0.000 0.975 308 N HN 0.303 nan 8.380 nan 0.000 0.433 309 L N 0.143 121.158 121.223 -0.347 0.000 2.591 309 L HA 0.099 4.434 4.340 -0.008 0.000 0.228 309 L C 0.334 176.998 176.870 -0.344 0.000 1.133 309 L CA 0.041 54.522 54.840 -0.598 0.000 0.880 309 L CB -0.177 41.296 42.059 -0.976 0.000 1.033 309 L HN 0.173 nan 8.230 nan 0.000 0.450 310 N N 0.499 119.064 118.700 -0.226 0.000 2.495 310 N HA 0.130 4.865 4.740 -0.008 0.000 0.280 310 N C -0.122 175.263 175.510 -0.209 0.000 1.168 310 N CA -0.482 52.480 53.050 -0.147 0.000 0.978 310 N CB 1.096 39.508 38.487 -0.123 0.000 1.191 310 N HN 0.009 nan 8.380 nan 0.000 0.497 311 E N 1.433 121.545 120.200 -0.147 0.000 2.415 311 E HA 0.163 4.508 4.350 -0.008 0.000 0.262 311 E C -2.025 174.405 176.600 -0.283 0.000 1.038 311 E CA -1.296 54.997 56.400 -0.179 0.000 0.921 311 E CB -0.058 29.574 29.700 -0.114 0.000 0.950 311 E HN 0.291 nan 8.360 nan 0.000 0.438 312 P HA -0.047 nan 4.420 nan 0.000 0.271 312 P C -0.047 177.074 177.300 -0.299 0.000 1.233 312 P CA -0.342 62.541 63.100 -0.361 0.000 0.789 312 P CB 0.468 32.004 31.700 -0.272 0.000 0.951 313 C N 2.819 121.946 119.300 -0.288 0.000 2.334 313 C HA -0.057 4.398 4.460 -0.008 0.000 0.395 313 C C 1.430 176.287 174.990 -0.223 0.000 1.507 313 C CA 0.661 59.529 59.018 -0.250 0.000 1.494 313 C CB -1.677 25.963 27.740 -0.167 0.000 2.509 313 C HN 0.515 nan 8.230 nan 0.000 0.599 314 K N 4.393 124.610 120.400 -0.306 0.000 2.358 314 K HA 0.276 4.591 4.320 -0.008 0.000 0.200 314 K C -0.073 176.481 176.600 -0.077 0.000 1.030 314 K CA 0.272 56.429 56.287 -0.217 0.000 1.097 314 K CB 0.255 32.560 32.500 -0.325 0.000 0.862 314 K HN 0.691 nan 8.250 nan 0.000 0.534 315 I N 1.476 122.015 120.570 -0.052 0.000 2.310 315 I HA 0.114 4.279 4.170 -0.008 0.000 0.287 315 I C 1.136 177.289 176.117 0.061 0.000 1.073 315 I CA -0.349 61.002 61.300 0.085 0.000 1.216 315 I CB 1.360 39.447 38.000 0.144 0.000 1.415 315 I HN 0.050 nan 8.210 nan 0.000 0.480 316 A N 4.701 127.568 122.820 0.077 0.000 1.972 316 A HA -0.180 4.135 4.320 -0.008 0.000 0.219 316 A C 1.611 179.235 177.584 0.068 0.000 1.169 316 A CA 1.689 53.757 52.037 0.051 0.000 0.635 316 A CB -0.278 18.751 19.000 0.049 0.000 0.810 316 A HN 0.801 nan 8.150 nan 0.000 0.446 317 D N -0.889 119.595 120.400 0.140 0.000 2.388 317 D HA 0.420 5.055 4.640 -0.008 0.000 0.221 317 D C 1.242 177.605 176.300 0.106 0.000 1.133 317 D CA 0.567 54.666 54.000 0.165 0.000 0.831 317 D CB -0.298 40.648 40.800 0.243 0.000 0.962 317 D HN 0.253 nan 8.370 nan 0.000 0.502 318 A N 1.222 124.013 122.820 -0.048 0.000 1.917 318 A HA -0.079 4.236 4.320 -0.008 0.000 0.219 318 A C 2.379 179.728 177.584 -0.392 0.000 1.182 318 A CA 2.115 53.917 52.037 -0.393 0.000 0.633 318 A CB -0.906 17.930 19.000 -0.273 0.000 0.819 318 A HN 0.411 nan 8.150 nan 0.000 0.448 319 A N -0.822 121.903 122.820 -0.159 0.000 2.125 319 A HA 0.006 4.322 4.320 -0.008 0.000 0.219 319 A C 2.258 179.808 177.584 -0.057 0.000 1.156 319 A CA 1.800 53.777 52.037 -0.099 0.000 0.671 319 A CB -0.585 18.389 19.000 -0.043 0.000 0.794 319 A HN 0.462 nan 8.150 nan 0.000 0.459 320 S N -1.380 114.316 115.700 -0.006 0.000 2.461 320 S HA -0.037 4.428 4.470 -0.008 0.000 0.228 320 S C 1.352 176.064 174.600 0.187 0.000 1.005 320 S CA 0.876 59.136 58.200 0.101 0.000 0.942 320 S CB -0.284 63.020 63.200 0.173 0.000 0.776 320 S HN 1.032 nan 8.310 nan 0.000 0.514 321 W N -0.618 120.701 121.300 0.033 0.000 2.926 321 W HA 0.430 5.085 4.660 -0.009 0.000 0.221 321 W C -0.764 175.779 176.519 0.039 0.000 1.030 321 W CA -0.150 57.212 57.345 0.028 0.000 1.330 321 W CB -0.107 29.366 29.460 0.022 0.000 0.787 321 W HN -0.210 nan 8.180 nan 0.000 0.736 322 V N 4.353 123.959 119.914 -0.512 0.000 2.470 322 V HA 0.190 4.305 4.120 -0.008 0.000 0.276 322 V C -0.101 175.939 176.094 -0.089 0.000 1.040 322 V CA 0.645 62.735 62.300 -0.351 0.000 1.008 322 V CB 0.234 31.786 31.823 -0.451 0.000 0.990 322 V HN 0.002 nan 8.190 nan 0.000 0.477 323 K N 5.369 125.738 120.400 -0.051 0.000 2.498 323 K HA 0.522 4.837 4.320 -0.008 0.000 0.254 323 K C -2.858 173.665 176.600 -0.128 0.000 0.933 323 K CA -1.787 54.467 56.287 -0.055 0.000 0.806 323 K CB 2.302 34.784 32.500 -0.030 0.000 1.301 323 K HN 0.305 nan 8.250 nan 0.000 0.432 324 P HA 0.090 nan 4.420 nan 0.000 0.270 324 P C -1.076 176.127 177.300 -0.162 0.000 1.223 324 P CA -0.479 62.482 63.100 -0.232 0.000 0.785 324 P CB 0.569 32.134 31.700 -0.225 0.000 0.923 325 V N 2.054 121.880 119.914 -0.147 0.000 2.569 325 V HA 0.320 4.435 4.120 -0.008 0.000 0.301 325 V C -0.114 176.008 176.094 0.045 0.000 1.044 325 V CA -0.613 61.651 62.300 -0.060 0.000 0.874 325 V CB 1.733 33.500 31.823 -0.093 0.000 1.002 325 V HN 0.419 nan 8.190 nan 0.000 0.424 326 K N 5.003 125.447 120.400 0.074 0.000 2.213 326 K HA 0.672 4.987 4.320 -0.008 0.000 0.270 326 K C -1.404 175.472 176.600 0.459 0.000 1.002 326 K CA -0.500 55.887 56.287 0.167 0.000 0.868 326 K CB 1.345 33.768 32.500 -0.129 0.000 1.093 326 K HN 0.773 nan 8.250 nan 0.000 0.454 327 Y N 2.664 123.159 120.300 0.326 0.000 2.588 327 Y HA 0.576 5.120 4.550 -0.009 0.000 0.343 327 Y C -0.708 175.289 175.900 0.162 0.000 1.065 327 Y CA -1.406 56.858 58.100 0.274 0.000 1.038 327 Y CB 0.961 39.487 38.460 0.110 0.000 1.297 327 Y HN 0.461 nan 8.280 nan 0.000 0.467 328 I N 0.012 120.589 120.570 0.012 0.000 3.436 328 I HA 1.117 5.282 4.170 -0.008 0.000 0.296 328 I C -0.240 175.959 176.117 0.136 0.000 1.143 328 I CA -1.353 59.897 61.300 -0.084 0.000 1.009 328 I CB 2.225 40.156 38.000 -0.115 0.000 1.301 328 I HN 0.976 nan 8.210 nan 0.000 0.503 329 G N 0.427 109.336 108.800 0.181 0.000 2.632 329 G HA2 0.464 4.419 3.960 -0.008 0.000 0.292 329 G HA3 0.464 4.419 3.960 -0.008 0.000 0.292 329 G C -1.634 173.265 174.900 -0.002 0.000 1.465 329 G CA -0.610 44.574 45.100 0.140 0.000 0.824 329 G HN 0.495 nan 8.290 nan 0.000 0.509 330 V N 1.301 121.021 119.914 -0.324 0.000 2.381 330 V HA 0.381 4.496 4.120 -0.008 0.000 0.257 330 V C 0.304 176.348 176.094 -0.083 0.000 1.057 330 V CA 0.818 62.842 62.300 -0.460 0.000 1.013 330 V CB 0.176 31.671 31.823 -0.546 0.000 1.069 330 V HN 0.867 nan 8.190 nan 0.000 0.484 331 W N 4.150 125.321 121.300 -0.214 0.000 5.565 331 W HA 0.068 4.723 4.660 -0.008 0.000 0.159 331 W C 1.600 178.067 176.519 -0.087 0.000 2.343 331 W CA -0.100 57.152 57.345 -0.156 0.000 1.917 331 W CB -0.454 28.989 29.460 -0.028 0.000 0.660 331 W HN 0.426 nan 8.180 nan 0.000 1.118 332 W N 2.790 123.864 121.300 -0.376 0.000 2.350 332 W HA -0.191 4.465 4.660 -0.008 0.000 0.289 332 W C 1.227 177.432 176.519 -0.523 0.000 1.215 332 W CA 2.259 59.221 57.345 -0.638 0.000 1.236 332 W CB -0.234 29.070 29.460 -0.260 0.000 1.130 332 W HN -0.077 nan 8.180 nan 0.000 0.541 333 D N 0.546 120.770 120.400 -0.293 0.000 2.133 333 D HA -0.256 4.379 4.640 -0.008 0.000 0.192 333 D C 1.952 177.892 176.300 -0.600 0.000 1.001 333 D CA 2.437 56.201 54.000 -0.393 0.000 0.844 333 D CB -0.590 40.026 40.800 -0.306 0.000 0.944 333 D HN 0.191 nan 8.370 nan 0.000 0.447 334 M N -0.506 118.599 119.600 -0.825 0.000 2.287 334 M HA 0.032 4.507 4.480 -0.008 0.000 0.266 334 M C 1.935 177.666 176.300 -0.948 0.000 1.079 334 M CA 0.418 55.033 55.300 -1.141 0.000 1.146 334 M CB 0.012 31.281 32.600 -2.218 0.000 1.374 334 M HN -0.018 nan 8.290 nan 0.000 0.435 335 I N 0.329 120.348 120.570 -0.918 0.000 2.264 335 I HA -0.245 3.920 4.170 -0.008 0.000 0.248 335 I C 2.321 178.072 176.117 -0.610 0.000 1.111 335 I CA 2.098 63.006 61.300 -0.652 0.000 1.382 335 I CB -1.833 35.534 38.000 -1.055 0.000 1.060 335 I HN 0.429 nan 8.210 nan 0.000 0.418 336 T N -2.202 111.824 114.554 -0.880 0.000 3.067 336 T HA 0.229 4.574 4.350 -0.008 0.000 0.261 336 T C 1.604 176.065 174.700 -0.399 0.000 1.110 336 T CA 0.828 62.486 62.100 -0.737 0.000 1.113 336 T CB 0.306 68.611 68.868 -0.939 0.000 0.917 336 T HN 0.493 nan 8.240 nan 0.000 0.499 337 G N 1.486 110.064 108.800 -0.370 0.000 2.176 337 G HA2 -0.292 3.663 3.960 -0.008 0.000 0.232 337 G HA3 -0.292 3.663 3.960 -0.008 0.000 0.232 337 G C 0.704 175.466 174.900 -0.230 0.000 0.986 337 G CA 0.565 45.521 45.100 -0.240 0.000 0.643 337 G HN 0.635 nan 8.290 nan 0.000 0.522 338 K N 0.485 120.716 120.400 -0.282 0.000 2.057 338 K HA 0.174 4.489 4.320 -0.008 0.000 0.207 338 K C 1.528 178.005 176.600 -0.205 0.000 1.049 338 K CA 1.736 57.891 56.287 -0.219 0.000 0.931 338 K CB -0.268 32.099 32.500 -0.223 0.000 0.714 338 K HN 0.632 nan 8.250 nan 0.000 0.440 339 G N -0.761 107.875 108.800 -0.274 0.000 2.788 339 G HA2 0.401 4.356 3.960 -0.008 0.000 0.293 339 G HA3 0.401 4.356 3.960 -0.008 0.000 0.293 339 G C -1.551 173.166 174.900 -0.306 0.000 1.305 339 G CA -0.651 44.292 45.100 -0.261 0.000 1.005 339 G HN 0.123 nan 8.290 nan 0.000 0.496 340 S N -1.441 114.118 115.700 -0.236 0.000 2.536 340 S HA 0.441 4.906 4.470 -0.008 0.000 0.298 340 S C 0.330 174.838 174.600 -0.153 0.000 1.083 340 S CA -0.799 57.318 58.200 -0.137 0.000 0.995 340 S CB 0.903 64.110 63.200 0.012 0.000 1.058 340 S HN 0.574 nan 8.310 nan 0.000 0.488 341 W N 2.099 123.316 121.300 -0.139 0.000 2.476 341 W HA 0.180 4.835 4.660 -0.008 0.000 0.281 341 W C 1.264 177.787 176.519 0.007 0.000 1.230 341 W CA 0.304 57.446 57.345 -0.339 0.000 1.287 341 W CB -0.635 28.304 29.460 -0.869 0.000 1.108 341 W HN 0.759 nan 8.180 nan 0.000 0.567 342 A N -0.165 122.863 122.820 0.346 0.000 2.351 342 A HA 0.080 4.395 4.320 -0.008 0.000 0.257 342 A C 0.265 177.711 177.584 -0.229 0.000 1.087 342 A CA -0.176 51.992 52.037 0.218 0.000 0.798 342 A CB 0.414 19.580 19.000 0.276 0.000 1.033 342 A HN 0.319 nan 8.150 nan 0.000 0.488 343 Y N 1.457 121.236 120.300 -0.868 0.000 2.397 343 Y HA 0.200 4.745 4.550 -0.008 0.000 0.292 343 Y C 1.106 176.753 175.900 -0.421 0.000 1.115 343 Y CA 1.723 59.116 58.100 -1.178 0.000 1.208 343 Y CB 0.285 37.666 38.460 -1.798 0.000 1.046 343 Y HN 0.635 nan 8.280 nan 0.000 0.552 344 T N -0.595 113.903 114.554 -0.095 0.000 2.903 344 T HA 0.272 4.617 4.350 -0.008 0.000 0.299 344 T C -0.654 174.066 174.700 0.034 0.000 1.093 344 T CA -0.676 61.407 62.100 -0.028 0.000 1.002 344 T CB 1.354 70.319 68.868 0.161 0.000 1.127 344 T HN 0.093 nan 8.240 nan 0.000 0.488 345 D N 1.146 121.549 120.400 0.006 0.000 2.398 345 D HA 0.097 4.732 4.640 -0.008 0.000 0.210 345 D C 1.547 177.863 176.300 0.026 0.000 1.094 345 D CA 0.114 54.130 54.000 0.027 0.000 0.839 345 D CB 0.565 41.368 40.800 0.006 0.000 0.963 345 D HN 0.850 nan 8.370 nan 0.000 0.506 346 E N 0.182 120.397 120.200 0.025 0.000 2.478 346 E HA 0.013 4.358 4.350 -0.008 0.000 0.194 346 E C 0.278 176.885 176.600 0.013 0.000 1.045 346 E CA 0.201 56.610 56.400 0.015 0.000 0.868 346 E CB 0.385 30.092 29.700 0.011 0.000 0.885 346 E HN 0.156 nan 8.360 nan 0.000 0.505 347 L N 1.196 122.433 121.223 0.022 0.000 2.317 347 L HA 0.257 4.592 4.340 -0.008 0.000 0.281 347 L C 0.618 177.493 176.870 0.008 0.000 1.024 347 L CA -0.550 54.292 54.840 0.003 0.000 0.810 347 L CB 1.973 44.023 42.059 -0.014 0.000 1.240 347 L HN -0.032 nan 8.230 nan 0.000 0.427 348 T N -0.291 114.260 114.554 -0.006 0.000 3.088 348 T HA 0.029 4.374 4.350 -0.008 0.000 0.259 348 T C 0.493 175.187 174.700 -0.010 0.000 1.122 348 T CA 0.617 62.715 62.100 -0.003 0.000 1.095 348 T CB -0.028 68.835 68.868 -0.008 0.000 0.930 348 T HN 0.756 nan 8.240 nan 0.000 0.508 349 S N 0.158 115.844 115.700 -0.023 0.000 2.615 349 S HA 0.627 5.092 4.470 -0.008 0.000 0.268 349 S C -1.347 173.219 174.600 -0.058 0.000 1.146 349 S CA -0.861 57.317 58.200 -0.036 0.000 0.818 349 S CB 1.463 64.633 63.200 -0.049 0.000 1.111 349 S HN 0.320 nan 8.310 nan 0.000 0.465 350 V N -1.376 118.491 119.914 -0.079 0.000 2.914 350 V HA 0.831 4.946 4.120 -0.008 0.000 0.314 350 V C -1.226 174.784 176.094 -0.141 0.000 1.084 350 V CA -0.899 61.329 62.300 -0.120 0.000 0.963 350 V CB 1.730 33.498 31.823 -0.091 0.000 1.025 350 V HN 1.010 nan 8.190 nan 0.000 0.432 351 K N 3.733 124.045 120.400 -0.146 0.000 2.535 351 K HA 0.553 4.868 4.320 -0.008 0.000 0.253 351 K C -1.069 175.449 176.600 -0.136 0.000 0.953 351 K CA -0.616 55.596 56.287 -0.125 0.000 0.863 351 K CB 2.095 34.558 32.500 -0.061 0.000 1.111 351 K HN 0.692 nan 8.250 nan 0.000 0.431 352 L N 1.593 122.673 121.223 -0.239 0.000 2.540 352 L HA -0.011 4.324 4.340 -0.008 0.000 0.276 352 L C 1.389 178.251 176.870 -0.012 0.000 1.212 352 L CA 0.925 55.626 54.840 -0.233 0.000 0.893 352 L CB 0.037 41.709 42.059 -0.645 0.000 1.138 352 L HN 1.095 nan 8.230 nan 0.000 0.491 353 G N 2.102 110.906 108.800 0.008 0.000 2.176 353 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.253 353 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.253 353 G C 0.659 175.573 174.900 0.024 0.000 0.979 353 G CA 0.524 45.656 45.100 0.053 0.000 0.641 353 G HN 0.737 nan 8.290 nan 0.000 0.530 354 E N -0.789 119.403 120.200 -0.012 0.000 2.419 354 E HA 0.130 4.475 4.350 -0.008 0.000 0.197 354 E C 0.616 177.172 176.600 -0.074 0.000 0.920 354 E CA 0.367 56.748 56.400 -0.031 0.000 1.085 354 E CB 0.222 29.905 29.700 -0.029 0.000 1.084 354 E HN 0.256 nan 8.360 nan 0.000 0.490 355 T N 2.545 117.019 114.554 -0.133 0.000 2.866 355 T HA -0.037 4.308 4.350 -0.008 0.000 0.293 355 T C -0.363 174.198 174.700 -0.232 0.000 1.005 355 T CA 0.613 62.567 62.100 -0.243 0.000 1.162 355 T CB 0.186 68.801 68.868 -0.421 0.000 0.968 355 T HN 0.012 nan 8.240 nan 0.000 0.530 356 D N 2.301 122.592 120.400 -0.180 0.000 2.467 356 D HA 0.174 4.809 4.640 -0.008 0.000 0.220 356 D C 0.237 176.498 176.300 -0.066 0.000 1.103 356 D CA -0.595 53.359 54.000 -0.077 0.000 0.886 356 D CB 0.298 41.083 40.800 -0.026 0.000 1.025 356 D HN 0.511 nan 8.370 nan 0.000 0.514 357 Y N 1.439 121.733 120.300 -0.010 0.000 2.439 357 Y HA -0.163 4.382 4.550 -0.008 0.000 0.292 357 Y C 2.627 178.521 175.900 -0.010 0.000 1.130 357 Y CA 1.188 59.273 58.100 -0.024 0.000 1.254 357 Y CB -0.039 38.347 38.460 -0.123 0.000 1.000 357 Y HN 0.444 nan 8.280 nan 0.000 0.554 358 S N -0.052 115.728 115.700 0.134 0.000 2.469 358 S HA -0.158 4.307 4.470 -0.008 0.000 0.238 358 S C 1.370 176.040 174.600 0.116 0.000 0.998 358 S CA 0.974 59.242 58.200 0.114 0.000 0.957 358 S CB -0.303 62.948 63.200 0.086 0.000 0.764 358 S HN 0.442 nan 8.310 nan 0.000 0.514 359 K N 1.811 122.267 120.400 0.093 0.000 2.397 359 K HA 0.133 4.448 4.320 -0.008 0.000 0.202 359 K C 0.306 176.956 176.600 0.083 0.000 1.022 359 K CA 0.262 56.592 56.287 0.071 0.000 1.141 359 K CB 0.676 33.196 32.500 0.033 0.000 0.857 359 K HN 0.628 nan 8.250 nan 0.000 0.514 360 T N -1.872 112.772 114.554 0.151 0.000 2.945 360 T HA 0.200 4.545 4.350 -0.008 0.000 0.286 360 T C -0.354 174.447 174.700 0.168 0.000 1.025 360 T CA -0.812 61.382 62.100 0.156 0.000 1.039 360 T CB 2.070 71.070 68.868 0.221 0.000 1.068 360 T HN -0.212 nan 8.240 nan 0.000 0.497 361 K N 2.542 122.985 120.400 0.072 0.000 2.276 361 K HA 0.417 4.732 4.320 -0.008 0.000 0.285 361 K C -2.751 173.773 176.600 -0.126 0.000 1.062 361 K CA -1.861 54.425 56.287 -0.002 0.000 0.918 361 K CB -0.051 32.440 32.500 -0.015 0.000 1.055 361 K HN 0.663 nan 8.250 nan 0.000 0.477 362 P HA 0.050 nan 4.420 nan 0.000 0.266 362 P C -0.088 177.030 177.300 -0.303 0.000 1.195 362 P CA 0.136 62.906 63.100 -0.550 0.000 0.768 362 P CB 0.422 31.857 31.700 -0.442 0.000 0.838 363 N N 1.949 120.468 118.700 -0.300 0.000 2.412 363 N HA 0.024 4.759 4.740 -0.008 0.000 0.184 363 N C 1.237 176.676 175.510 -0.119 0.000 1.101 363 N CA 0.750 53.705 53.050 -0.158 0.000 0.881 363 N CB -0.690 37.727 38.487 -0.117 0.000 0.969 363 N HN 0.602 nan 8.380 nan 0.000 0.459 364 G N 0.133 108.853 108.800 -0.134 0.000 2.184 364 G HA2 -0.344 3.611 3.960 -0.008 0.000 0.264 364 G HA3 -0.344 3.611 3.960 -0.008 0.000 0.264 364 G C 0.616 175.471 174.900 -0.075 0.000 0.975 364 G CA 0.675 45.721 45.100 -0.090 0.000 0.642 364 G HN 0.523 nan 8.290 nan 0.000 0.536 365 K N -0.531 119.824 120.400 -0.075 0.000 2.447 365 K HA 0.168 4.483 4.320 -0.008 0.000 0.205 365 K C 0.352 176.917 176.600 -0.058 0.000 1.059 365 K CA -0.373 55.870 56.287 -0.073 0.000 1.065 365 K CB 0.628 33.083 32.500 -0.074 0.000 0.885 365 K HN 0.430 nan 8.250 nan 0.000 0.545 366 H N 0.761 119.737 119.070 -0.156 0.000 3.004 366 H HA 0.157 4.709 4.556 -0.008 0.000 0.267 366 H C 0.498 175.763 175.328 -0.105 0.000 1.165 366 H CA -0.075 55.884 56.048 -0.148 0.000 1.450 366 H CB 0.581 30.239 29.762 -0.173 0.000 1.488 366 H HN -0.063 nan 8.280 nan 0.000 0.478 367 S N 3.457 118.924 115.700 -0.387 0.000 2.453 367 S HA -0.009 4.457 4.470 -0.008 0.000 0.231 367 S C 1.399 175.776 174.600 -0.371 0.000 1.005 367 S CA 0.641 58.642 58.200 -0.332 0.000 0.949 367 S CB 0.174 63.187 63.200 -0.311 0.000 0.774 367 S HN 0.760 nan 8.310 nan 0.000 0.510 368 A N 3.802 126.255 122.820 -0.612 0.000 3.077 368 A HA 0.232 4.547 4.320 -0.008 0.000 0.255 368 A C 0.416 177.990 177.584 -0.016 0.000 1.728 368 A CA -0.722 51.161 52.037 -0.256 0.000 1.383 368 A CB -0.754 18.159 19.000 -0.144 0.000 1.097 368 A HN 0.587 nan 8.150 nan 0.000 0.634 369 N N -0.914 117.782 118.700 -0.007 0.000 2.384 369 N HA 0.180 4.915 4.740 -0.008 0.000 0.301 369 N C 0.402 175.948 175.510 0.060 0.000 1.133 369 N CA -0.236 52.887 53.050 0.122 0.000 0.853 369 N CB 0.951 39.493 38.487 0.092 0.000 1.241 369 N HN -0.025 nan 8.380 nan 0.000 0.502 370 T N 1.189 115.753 114.554 0.017 0.000 2.665 370 T HA -0.205 4.140 4.350 -0.008 0.000 0.268 370 T C 1.901 176.549 174.700 -0.086 0.000 1.035 370 T CA 2.355 64.392 62.100 -0.104 0.000 1.151 370 T CB -0.442 68.359 68.868 -0.111 0.000 0.862 370 T HN 0.766 nan 8.240 nan 0.000 0.438 371 A N 1.608 124.399 122.820 -0.048 0.000 1.898 371 A HA -0.131 4.184 4.320 -0.008 0.000 0.216 371 A C 2.210 179.787 177.584 -0.011 0.000 1.181 371 A CA 1.936 53.942 52.037 -0.052 0.000 0.620 371 A CB -0.778 18.204 19.000 -0.030 0.000 0.819 371 A HN 0.484 nan 8.150 nan 0.000 0.442 372 N N 0.103 118.815 118.700 0.021 0.000 2.106 372 N HA -0.123 4.612 4.740 -0.008 0.000 0.188 372 N C 1.494 177.099 175.510 0.158 0.000 1.029 372 N CA 1.755 54.857 53.050 0.087 0.000 0.848 372 N CB -0.378 38.142 38.487 0.055 0.000 1.007 372 N HN 0.144 nan 8.380 nan 0.000 0.423 373 V N 0.977 120.928 119.914 0.062 0.000 2.332 373 V HA -0.230 3.885 4.120 -0.008 0.000 0.248 373 V C 2.249 178.420 176.094 0.128 0.000 1.055 373 V CA 1.620 63.962 62.300 0.070 0.000 1.038 373 V CB -0.475 31.366 31.823 0.031 0.000 0.651 373 V HN 0.367 nan 8.190 nan 0.000 0.450 374 K N -0.338 120.078 120.400 0.026 0.000 2.097 374 K HA -0.147 4.168 4.320 -0.008 0.000 0.206 374 K C 2.400 179.093 176.600 0.154 0.000 1.049 374 K CA 1.304 57.586 56.287 -0.007 0.000 0.933 374 K CB -0.214 32.065 32.500 -0.369 0.000 0.717 374 K HN 0.431 nan 8.250 nan 0.000 0.442 375 R N -0.426 120.158 120.500 0.139 0.000 2.096 375 R HA -0.132 4.203 4.340 -0.008 0.000 0.235 375 R C 2.140 178.547 176.300 0.177 0.000 1.127 375 R CA 1.405 57.589 56.100 0.139 0.000 0.968 375 R CB -0.310 30.034 30.300 0.074 0.000 0.861 375 R HN 0.244 nan 8.270 nan 0.000 0.440 376 Y N 0.937 121.288 120.300 0.085 0.000 2.145 376 Y HA -0.151 4.394 4.550 -0.008 0.000 0.286 376 Y C 2.232 178.236 175.900 0.174 0.000 1.145 376 Y CA 1.141 59.306 58.100 0.108 0.000 1.148 376 Y CB -0.356 38.143 38.460 0.065 0.000 0.981 376 Y HN -0.042 nan 8.280 nan 0.000 0.507 377 I N -0.119 120.650 120.570 0.332 0.000 2.151 377 I HA -0.360 3.805 4.170 -0.008 0.000 0.243 377 I C 1.948 178.203 176.117 0.230 0.000 1.080 377 I CA 1.566 63.027 61.300 0.269 0.000 1.339 377 I CB -0.412 37.775 38.000 0.312 0.000 1.039 377 I HN 0.206 nan 8.210 nan 0.000 0.409 378 D N 0.546 121.105 120.400 0.265 0.000 2.106 378 D HA -0.250 4.385 4.640 -0.008 0.000 0.191 378 D C 1.958 178.353 176.300 0.160 0.000 0.997 378 D CA 1.541 55.655 54.000 0.191 0.000 0.834 378 D CB -0.463 40.458 40.800 0.202 0.000 0.956 378 D HN 0.289 nan 8.370 nan 0.000 0.448 379 F N 1.358 121.347 119.950 0.065 0.000 2.146 379 F HA -0.095 4.428 4.527 -0.007 0.000 0.298 379 F C 2.257 178.156 175.800 0.166 0.000 1.096 379 F CA 1.466 59.528 58.000 0.103 0.000 1.275 379 F CB -0.252 38.755 39.000 0.012 0.000 1.008 379 F HN -0.065 nan 8.300 nan 0.000 0.480 380 A N 0.408 123.389 122.820 0.268 0.000 1.883 380 A HA -0.146 4.170 4.320 -0.008 0.000 0.217 380 A C 2.396 180.092 177.584 0.186 0.000 1.186 380 A CA 2.040 54.207 52.037 0.217 0.000 0.624 380 A CB -1.596 17.532 19.000 0.214 0.000 0.822 380 A HN 0.496 nan 8.150 nan 0.000 0.444 381 A N -0.353 122.516 122.820 0.082 0.000 1.898 381 A HA 0.209 4.524 4.320 -0.008 0.000 0.216 381 A C 2.497 180.032 177.584 -0.082 0.000 1.181 381 A CA 1.973 54.012 52.037 0.004 0.000 0.620 381 A CB -0.986 17.994 19.000 -0.032 0.000 0.819 381 A HN 1.090 nan 8.150 nan 0.000 0.442 382 A N -1.323 121.385 122.820 -0.188 0.000 1.933 382 A HA -0.158 4.157 4.320 -0.008 0.000 0.218 382 A C 1.787 179.054 177.584 -0.527 0.000 1.175 382 A CA 1.494 53.287 52.037 -0.407 0.000 0.628 382 A CB -0.658 17.982 19.000 -0.600 0.000 0.814 382 A HN 0.652 nan 8.150 nan 0.000 0.444 383 H N -1.714 117.301 119.070 -0.091 0.000 2.542 383 H HA 0.314 4.865 4.556 -0.008 0.000 0.283 383 H C 1.396 176.689 175.328 -0.058 0.000 1.059 383 H CA 0.432 56.453 56.048 -0.044 0.000 1.162 383 H CB 0.086 29.854 29.762 0.010 0.000 1.539 383 H HN 0.622 nan 8.280 nan 0.000 0.543 384 G N 1.044 109.855 108.800 0.018 0.000 2.137 384 G HA2 -0.266 3.689 3.960 -0.008 0.000 0.237 384 G HA3 -0.266 3.689 3.960 -0.008 0.000 0.237 384 G C -0.073 174.722 174.900 -0.175 0.000 1.002 384 G CA -0.280 44.757 45.100 -0.105 0.000 0.702 384 G HN 0.225 nan 8.290 nan 0.000 0.515 385 F N 0.503 120.425 119.950 -0.046 0.000 2.406 385 F HA 0.362 4.885 4.527 -0.008 0.000 0.327 385 F C 1.595 177.393 175.800 -0.003 0.000 1.153 385 F CA 0.120 58.112 58.000 -0.013 0.000 1.218 385 F CB 0.606 39.643 39.000 0.062 0.000 1.215 385 F HN -0.024 nan 8.300 nan 0.000 0.570 386 D N 0.607 121.114 120.400 0.179 0.000 2.277 386 D HA 0.216 4.851 4.640 -0.008 0.000 0.209 386 D C 0.297 176.670 176.300 0.123 0.000 0.970 386 D CA 0.742 54.800 54.000 0.096 0.000 0.874 386 D CB 0.393 41.214 40.800 0.035 0.000 0.982 386 D HN 0.412 nan 8.370 nan 0.000 0.504 387 A N -0.028 122.915 122.820 0.205 0.000 2.609 387 A HA 0.574 4.890 4.320 -0.008 0.000 0.291 387 A C -1.534 176.187 177.584 0.228 0.000 1.096 387 A CA -0.533 51.600 52.037 0.160 0.000 0.684 387 A CB 1.853 20.901 19.000 0.080 0.000 1.282 387 A HN -0.108 nan 8.150 nan 0.000 0.412 388 V N 1.344 121.361 119.914 0.173 0.000 2.525 388 V HA 0.462 4.577 4.120 -0.008 0.000 0.299 388 V C -0.698 175.491 176.094 0.159 0.000 1.034 388 V CA -0.427 61.992 62.300 0.198 0.000 0.863 388 V CB 1.359 33.290 31.823 0.179 0.000 0.999 388 V HN 0.923 nan 8.190 nan 0.000 0.423 389 L N 6.851 128.195 121.223 0.202 0.000 2.371 389 L HA 0.702 5.037 4.340 -0.008 0.000 0.272 389 L C -0.492 176.426 176.870 0.080 0.000 1.124 389 L CA 0.474 55.389 54.840 0.124 0.000 0.816 389 L CB 1.477 43.631 42.059 0.158 0.000 1.129 389 L HN 0.441 nan 8.230 nan 0.000 0.448 390 V N 4.819 124.785 119.914 0.087 0.000 2.483 390 V HA 0.481 4.596 4.120 -0.008 0.000 0.297 390 V C -0.453 175.710 176.094 0.115 0.000 1.027 390 V CA -0.713 61.632 62.300 0.075 0.000 0.855 390 V CB 1.543 33.480 31.823 0.190 0.000 0.995 390 V HN 0.824 nan 8.190 nan 0.000 0.424 391 E N 2.513 122.723 120.200 0.016 0.000 2.202 391 E HA 0.630 4.976 4.350 -0.008 0.000 0.272 391 E C 0.785 177.331 176.600 -0.090 0.000 0.951 391 E CA -0.185 56.245 56.400 0.049 0.000 0.813 391 E CB 1.956 31.635 29.700 -0.034 0.000 1.151 391 E HN 1.030 nan 8.360 nan 0.000 0.398 392 G N 2.080 110.709 108.800 -0.285 0.000 2.132 392 G HA2 -0.203 3.752 3.960 -0.008 0.000 0.228 392 G HA3 -0.203 3.752 3.960 -0.008 0.000 0.228 392 G C 0.442 175.378 174.900 0.060 0.000 1.000 392 G CA 0.363 45.172 45.100 -0.485 0.000 0.693 392 G HN 0.762 nan 8.290 nan 0.000 0.515 393 W N 1.214 122.427 121.300 -0.144 0.000 2.658 393 W HA 0.205 4.860 4.660 -0.008 0.000 0.263 393 W C 0.309 176.630 176.519 -0.330 0.000 1.274 393 W CA 0.816 57.881 57.345 -0.467 0.000 1.343 393 W CB -0.541 28.184 29.460 -1.224 0.000 1.106 393 W HN 0.445 nan 8.180 nan 0.000 0.615 394 N N 1.565 119.493 118.700 -1.287 0.000 2.384 394 N HA 0.122 4.857 4.740 -0.008 0.000 0.301 394 N C -0.620 174.053 175.510 -1.394 0.000 1.133 394 N CA -0.628 51.467 53.050 -1.592 0.000 0.853 394 N CB 1.175 38.287 38.487 -2.291 0.000 1.241 394 N HN 0.053 nan 8.380 nan 0.000 0.502 395 E N -0.432 118.998 120.200 -1.283 0.000 2.502 395 E HA 0.246 4.591 4.350 -0.008 0.000 0.261 395 E C 0.587 176.853 176.600 -0.557 0.000 0.974 395 E CA 1.032 56.778 56.400 -1.091 0.000 0.936 395 E CB 0.133 29.526 29.700 -0.512 0.000 0.926 395 E HN 0.937 nan 8.360 nan 0.000 0.459 396 G N 2.391 111.038 108.800 -0.255 0.000 2.260 396 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.179 396 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.179 396 G C 0.371 175.165 174.900 -0.177 0.000 1.002 396 G CA -0.288 44.636 45.100 -0.294 0.000 0.677 396 G HN 0.660 nan 8.290 nan 0.000 0.486 397 W N 1.401 122.809 121.300 0.180 0.000 2.525 397 W HA 0.319 4.974 4.660 -0.008 0.000 0.259 397 W C 2.106 178.820 176.519 0.324 0.000 1.253 397 W CA 1.297 58.810 57.345 0.280 0.000 1.262 397 W CB 0.150 29.784 29.460 0.291 0.000 1.122 397 W HN 0.339 nan 8.180 nan 0.000 0.607 398 E N -0.173 120.294 120.200 0.445 0.000 2.171 398 E HA -0.194 4.151 4.350 -0.008 0.000 0.197 398 E C 0.925 177.663 176.600 0.230 0.000 0.997 398 E CA 1.470 58.068 56.400 0.330 0.000 0.810 398 E CB -0.307 29.554 29.700 0.268 0.000 0.738 398 E HN 0.124 nan 8.360 nan 0.000 0.467 399 D N -1.214 119.250 120.400 0.107 0.000 2.462 399 D HA -0.002 4.633 4.640 -0.008 0.000 0.221 399 D C 0.877 177.140 176.300 -0.061 0.000 1.173 399 D CA -0.181 53.808 54.000 -0.019 0.000 0.831 399 D CB -0.286 40.429 40.800 -0.143 0.000 1.001 399 D HN 0.378 nan 8.370 nan 0.000 0.499 400 W N 0.108 121.310 121.300 -0.162 0.000 2.525 400 W HA 0.066 4.721 4.660 -0.008 0.000 0.259 400 W C -0.547 175.926 176.519 -0.076 0.000 1.253 400 W CA -0.164 57.025 57.345 -0.261 0.000 1.262 400 W CB -0.620 28.706 29.460 -0.223 0.000 1.122 400 W HN -0.113 nan 8.180 nan 0.000 0.607 401 F N 1.783 121.286 119.950 -0.744 0.000 2.375 401 F HA 0.550 5.072 4.527 -0.008 0.000 0.361 401 F C 1.078 176.591 175.800 -0.478 0.000 1.117 401 F CA 0.309 57.720 58.000 -0.982 0.000 1.037 401 F CB 1.098 39.280 39.000 -1.364 0.000 1.192 401 F HN 0.162 nan 8.300 nan 0.000 0.452 402 G N 3.870 112.131 108.800 -0.898 0.000 2.148 402 G HA2 -0.398 3.557 3.960 -0.008 0.000 0.254 402 G HA3 -0.398 3.557 3.960 -0.008 0.000 0.254 402 G C 0.625 175.336 174.900 -0.314 0.000 0.981 402 G CA 0.640 45.354 45.100 -0.644 0.000 0.670 402 G HN 0.726 nan 8.290 nan 0.000 0.528 403 N N 0.058 118.603 118.700 -0.259 0.000 2.336 403 N HA 0.320 5.055 4.740 -0.008 0.000 0.189 403 N C 1.253 176.674 175.510 -0.149 0.000 1.113 403 N CA 0.702 53.650 53.050 -0.169 0.000 0.858 403 N CB 0.311 38.709 38.487 -0.148 0.000 0.970 403 N HN 0.468 nan 8.380 nan 0.000 0.471 404 S N 0.708 116.309 115.700 -0.165 0.000 3.559 404 S HA -0.240 4.225 4.470 -0.008 0.000 0.369 404 S C 0.049 174.584 174.600 -0.109 0.000 0.987 404 S CA 0.489 58.614 58.200 -0.124 0.000 1.187 404 S CB -1.151 61.989 63.200 -0.100 0.000 0.914 404 S HN 0.422 nan 8.310 nan 0.000 0.480 405 K N 0.464 120.784 120.400 -0.134 0.000 2.258 405 K HA 0.196 4.511 4.320 -0.008 0.000 0.284 405 K C 1.043 177.583 176.600 -0.099 0.000 1.051 405 K CA -0.336 55.874 56.287 -0.129 0.000 0.923 405 K CB 0.671 33.056 32.500 -0.192 0.000 1.046 405 K HN 0.277 nan 8.250 nan 0.000 0.474 406 D N 2.689 123.061 120.400 -0.047 0.000 2.087 406 D HA -0.211 4.425 4.640 -0.008 0.000 0.201 406 D C -0.055 176.287 176.300 0.070 0.000 0.980 406 D CA 1.280 55.286 54.000 0.010 0.000 0.849 406 D CB -0.066 40.747 40.800 0.021 0.000 1.001 406 D HN 0.544 nan 8.370 nan 0.000 0.452 407 Y N 1.665 121.909 120.300 -0.093 0.000 2.667 407 Y HA 0.294 4.839 4.550 -0.008 0.000 0.340 407 Y C 0.863 176.619 175.900 -0.240 0.000 1.303 407 Y CA -0.566 57.473 58.100 -0.102 0.000 1.769 407 Y CB -0.042 38.382 38.460 -0.059 0.000 1.804 407 Y HN -0.146 nan 8.280 nan 0.000 0.451 408 V N 4.296 123.999 119.914 -0.351 0.000 2.725 408 V HA 0.181 4.296 4.120 -0.008 0.000 0.247 408 V C -0.369 174.976 176.094 -1.248 0.000 1.058 408 V CA 1.130 62.976 62.300 -0.757 0.000 1.080 408 V CB -0.057 31.351 31.823 -0.693 0.000 0.713 408 V HN 0.286 nan 8.190 nan 0.000 0.465 409 F N 0.285 119.778 119.950 -0.762 0.000 2.645 409 F HA 0.467 4.989 4.527 -0.008 0.000 0.310 409 F C 0.234 175.345 175.800 -1.148 0.000 1.102 409 F CA -0.748 56.582 58.000 -1.117 0.000 0.952 409 F CB 1.562 39.578 39.000 -1.640 0.000 1.326 409 F HN 0.071 nan 8.300 nan 0.000 0.456 410 D N -0.839 119.070 120.400 -0.819 0.000 2.433 410 D HA 0.115 4.750 4.640 -0.008 0.000 0.211 410 D C 0.556 176.663 176.300 -0.321 0.000 1.114 410 D CA -0.110 53.503 54.000 -0.645 0.000 0.837 410 D CB -0.239 40.447 40.800 -0.190 0.000 0.984 410 D HN 0.410 nan 8.370 nan 0.000 0.505 411 F N -0.499 119.208 119.950 -0.405 0.000 2.914 411 F HA -0.298 4.224 4.527 -0.008 0.000 0.304 411 F C 1.293 176.984 175.800 -0.181 0.000 0.712 411 F CA 0.964 58.762 58.000 -0.337 0.000 1.211 411 F CB -1.873 36.868 39.000 -0.432 0.000 1.515 411 F HN 0.204 nan 8.300 nan 0.000 0.350 412 V N -6.249 113.517 119.914 -0.248 0.000 3.332 412 V HA 0.338 4.453 4.120 -0.008 0.000 0.263 412 V C 0.639 176.460 176.094 -0.455 0.000 1.562 412 V CA 0.716 62.674 62.300 -0.570 0.000 1.040 412 V CB 1.008 32.539 31.823 -0.487 0.000 0.857 412 V HN 0.080 nan 8.190 nan 0.000 0.428 413 T N 5.657 120.013 114.554 -0.330 0.000 2.733 413 T HA 0.525 4.870 4.350 -0.008 0.000 0.294 413 T C -2.631 171.922 174.700 -0.245 0.000 0.956 413 T CA -0.864 61.123 62.100 -0.190 0.000 0.987 413 T CB 1.620 70.385 68.868 -0.171 0.000 0.920 413 T HN 0.426 nan 8.240 nan 0.000 0.470 414 P HA 0.235 nan 4.420 nan 0.000 0.276 414 P C -0.559 176.738 177.300 -0.006 0.000 1.244 414 P CA -0.655 62.543 63.100 0.163 0.000 0.801 414 P CB 0.695 32.756 31.700 0.603 0.000 1.006 415 Y N 1.719 121.994 120.300 -0.042 0.000 2.385 415 Y HA 0.042 4.587 4.550 -0.008 0.000 0.346 415 Y C -0.774 175.070 175.900 -0.093 0.000 1.270 415 Y CA -1.251 56.696 58.100 -0.254 0.000 1.472 415 Y CB -1.157 37.157 38.460 -0.243 0.000 1.354 415 Y HN 0.377 nan 8.280 nan 0.000 0.611 416 P HA -0.124 nan 4.420 nan 0.000 0.222 416 P C 0.362 177.779 177.300 0.194 0.000 1.147 416 P CA 1.732 64.844 63.100 0.020 0.000 0.790 416 P CB 0.162 31.809 31.700 -0.088 0.000 0.780 417 D N -2.083 118.514 120.400 0.328 0.000 2.340 417 D HA -0.020 4.615 4.640 -0.008 0.000 0.217 417 D C -0.358 176.173 176.300 0.386 0.000 1.081 417 D CA -0.440 53.787 54.000 0.377 0.000 0.842 417 D CB -0.835 40.248 40.800 0.471 0.000 0.934 417 D HN 0.135 nan 8.370 nan 0.000 0.511 418 F N 1.637 121.755 119.950 0.280 0.000 2.366 418 F HA 0.254 4.776 4.527 -0.008 0.000 0.366 418 F C -0.618 175.329 175.800 0.244 0.000 1.096 418 F CA -1.206 56.963 58.000 0.281 0.000 1.060 418 F CB 1.166 40.410 39.000 0.407 0.000 1.282 418 F HN -0.308 nan 8.300 nan 0.000 0.450 419 D N 5.907 126.228 120.400 -0.131 0.000 2.468 419 D HA 0.121 4.756 4.640 -0.008 0.000 0.218 419 D C 1.171 177.399 176.300 -0.120 0.000 1.155 419 D CA 0.115 54.095 54.000 -0.034 0.000 0.924 419 D CB 1.154 41.927 40.800 -0.046 0.000 1.029 419 D HN 0.407 nan 8.370 nan 0.000 0.515 420 V N 4.772 124.767 119.914 0.135 0.000 2.252 420 V HA -0.288 3.827 4.120 -0.008 0.000 0.249 420 V C 2.432 178.594 176.094 0.113 0.000 1.056 420 V CA 1.725 64.160 62.300 0.225 0.000 1.022 420 V CB -0.327 31.783 31.823 0.479 0.000 0.641 420 V HN 0.533 nan 8.190 nan 0.000 0.445 421 K N -0.261 120.210 120.400 0.118 0.000 2.057 421 K HA -0.226 4.089 4.320 -0.008 0.000 0.206 421 K C 2.234 178.858 176.600 0.041 0.000 1.050 421 K CA 1.642 57.986 56.287 0.095 0.000 0.935 421 K CB -0.186 32.363 32.500 0.082 0.000 0.715 421 K HN 0.448 nan 8.250 nan 0.000 0.439 422 E N 1.549 121.752 120.200 0.006 0.000 2.106 422 E HA -0.119 4.226 4.350 -0.008 0.000 0.192 422 E C 1.733 178.325 176.600 -0.014 0.000 0.984 422 E CA 1.087 57.478 56.400 -0.016 0.000 0.806 422 E CB -0.141 29.533 29.700 -0.043 0.000 0.750 422 E HN 0.238 nan 8.360 nan 0.000 0.458 423 I N 0.061 120.586 120.570 -0.075 0.000 2.252 423 I HA -0.268 3.897 4.170 -0.008 0.000 0.245 423 I C 2.555 178.696 176.117 0.040 0.000 1.102 423 I CA 1.574 62.832 61.300 -0.071 0.000 1.385 423 I CB -0.508 37.329 38.000 -0.271 0.000 1.064 423 I HN 0.338 nan 8.210 nan 0.000 0.414 424 H N 1.183 120.190 119.070 -0.106 0.000 2.289 424 H HA -0.280 4.271 4.556 -0.008 0.000 0.296 424 H C 2.615 177.904 175.328 -0.066 0.000 1.091 424 H CA 2.064 58.031 56.048 -0.135 0.000 1.274 424 H CB 0.181 29.853 29.762 -0.149 0.000 1.364 424 H HN 0.219 nan 8.280 nan 0.000 0.490 425 R N 0.285 120.730 120.500 -0.091 0.000 2.091 425 R HA -0.199 4.136 4.340 -0.008 0.000 0.238 425 R C 2.171 178.458 176.300 -0.021 0.000 1.136 425 R CA 1.815 57.822 56.100 -0.156 0.000 0.959 425 R CB -1.959 28.283 30.300 -0.096 0.000 0.856 425 R HN 0.630 nan 8.270 nan 0.000 0.437 426 Y N 0.772 121.030 120.300 -0.069 0.000 2.163 426 Y HA 0.021 4.566 4.550 -0.007 0.000 0.288 426 Y C 2.909 178.794 175.900 -0.027 0.000 1.136 426 Y CA 1.344 59.418 58.100 -0.043 0.000 1.147 426 Y CB -0.540 37.900 38.460 -0.033 0.000 0.987 426 Y HN 0.388 nan 8.280 nan 0.000 0.509 427 A N 0.385 123.263 122.820 0.097 0.000 1.883 427 A HA -0.202 4.113 4.320 -0.008 0.000 0.217 427 A C 2.416 179.974 177.584 -0.044 0.000 1.186 427 A CA 2.239 54.286 52.037 0.018 0.000 0.624 427 A CB -1.570 17.457 19.000 0.046 0.000 0.822 427 A HN 0.585 nan 8.150 nan 0.000 0.444 428 A N -0.496 122.310 122.820 -0.024 0.000 1.933 428 A HA -0.164 4.151 4.320 -0.008 0.000 0.218 428 A C 2.237 179.768 177.584 -0.089 0.000 1.175 428 A CA 1.810 53.823 52.037 -0.040 0.000 0.628 428 A CB -0.484 18.485 19.000 -0.052 0.000 0.814 428 A HN 0.581 nan 8.150 nan 0.000 0.444 429 R N -0.357 120.065 120.500 -0.131 0.000 2.096 429 R HA -0.087 4.248 4.340 -0.008 0.000 0.235 429 R C 1.423 177.615 176.300 -0.181 0.000 1.127 429 R CA 1.455 57.462 56.100 -0.155 0.000 0.968 429 R CB -0.084 30.109 30.300 -0.179 0.000 0.861 429 R HN 0.232 nan 8.270 nan 0.000 0.440 430 K N -0.626 119.633 120.400 -0.235 0.000 2.487 430 K HA 0.068 4.384 4.320 -0.008 0.000 0.192 430 K C 0.653 177.186 176.600 -0.111 0.000 1.027 430 K CA 0.852 57.013 56.287 -0.211 0.000 1.054 430 K CB 0.754 33.085 32.500 -0.281 0.000 0.824 430 K HN 0.511 nan 8.250 nan 0.000 0.510 431 G N 1.679 110.428 108.800 -0.084 0.000 2.137 431 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.237 431 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.237 431 G C -0.014 174.872 174.900 -0.023 0.000 1.002 431 G CA -0.263 44.807 45.100 -0.050 0.000 0.702 431 G HN 0.149 nan 8.290 nan 0.000 0.515 432 I N 0.113 120.674 120.570 -0.016 0.000 2.530 432 I HA 0.495 4.660 4.170 -0.008 0.000 0.297 432 I C -0.008 176.111 176.117 0.005 0.000 1.011 432 I CA -1.314 59.997 61.300 0.018 0.000 1.107 432 I CB 1.833 39.860 38.000 0.045 0.000 1.285 432 I HN -0.135 nan 8.210 nan 0.000 0.436 433 K N 5.701 126.104 120.400 0.005 0.000 2.156 433 K HA 0.510 4.825 4.320 -0.008 0.000 0.271 433 K C -0.342 176.230 176.600 -0.048 0.000 0.995 433 K CA -0.836 55.428 56.287 -0.039 0.000 0.890 433 K CB 1.570 34.052 32.500 -0.031 0.000 1.073 433 K HN 0.396 nan 8.250 nan 0.000 0.454 434 M N 2.445 121.952 119.600 -0.156 0.000 2.249 434 M HA 0.324 4.799 4.480 -0.008 0.000 0.351 434 M C 0.230 176.528 176.300 -0.002 0.000 1.180 434 M CA -0.330 54.900 55.300 -0.117 0.000 1.127 434 M CB 0.616 33.038 32.600 -0.298 0.000 1.546 434 M HN 0.505 nan 8.290 nan 0.000 0.461 435 M N 3.726 123.374 119.600 0.080 0.000 2.113 435 M HA 0.319 4.794 4.480 -0.008 0.000 0.352 435 M C -0.521 175.865 176.300 0.143 0.000 1.170 435 M CA -0.750 54.592 55.300 0.069 0.000 1.053 435 M CB 1.060 33.610 32.600 -0.084 0.000 1.601 435 M HN 0.709 nan 8.290 nan 0.000 0.459 436 M N 4.907 124.568 119.600 0.102 0.000 2.243 436 M HA 0.152 4.627 4.480 -0.008 0.000 0.341 436 M C -1.205 175.092 176.300 -0.005 0.000 1.130 436 M CA 0.582 55.791 55.300 -0.152 0.000 1.162 436 M CB 0.263 32.610 32.600 -0.422 0.000 1.497 436 M HN 0.619 nan 8.290 nan 0.000 0.456 437 H N 3.759 122.841 119.070 0.019 0.000 2.539 437 H HA 0.327 4.878 4.556 -0.008 0.000 0.332 437 H C -1.127 174.422 175.328 0.368 0.000 1.031 437 H CA -0.516 55.635 56.048 0.171 0.000 1.206 437 H CB 0.529 30.453 29.762 0.270 0.000 1.446 437 H HN 0.856 nan 8.280 nan 0.000 0.496 438 H N 3.905 122.888 119.070 -0.146 0.000 2.317 438 H HA 0.024 4.575 4.556 -0.008 0.000 0.231 438 H C -0.407 174.591 175.328 -0.549 0.000 1.442 438 H CA -0.672 55.244 56.048 -0.221 0.000 1.336 438 H CB 0.790 30.470 29.762 -0.137 0.000 1.533 438 H HN 0.583 nan 8.280 nan 0.000 0.522 439 E N 1.648 121.362 120.200 -0.809 0.000 2.417 439 E HA -0.046 4.299 4.350 -0.008 0.000 0.261 439 E C 1.097 177.383 176.600 -0.523 0.000 1.000 439 E CA 0.228 56.260 56.400 -0.613 0.000 0.919 439 E CB 0.847 30.178 29.700 -0.615 0.000 0.955 439 E HN 0.595 nan 8.360 nan 0.000 0.455 440 T N 0.753 115.100 114.554 -0.344 0.000 3.022 440 T HA 0.066 4.411 4.350 -0.008 0.000 0.250 440 T C 0.939 175.679 174.700 0.067 0.000 1.060 440 T CA 0.299 62.322 62.100 -0.128 0.000 1.013 440 T CB -0.157 68.476 68.868 -0.392 0.000 0.982 440 T HN 0.468 nan 8.240 nan 0.000 0.508 441 S N 0.572 116.331 115.700 0.098 0.000 3.587 441 S HA -0.227 4.238 4.470 -0.008 0.000 0.337 441 S C 1.158 175.797 174.600 0.064 0.000 1.119 441 S CA 1.053 59.326 58.200 0.122 0.000 0.976 441 S CB -2.029 61.203 63.200 0.053 0.000 0.922 441 S HN 2.202 nan 8.310 nan 0.000 0.503 442 A N -1.038 121.852 122.820 0.117 0.000 2.861 442 A HA -0.198 4.117 4.320 -0.008 0.000 0.261 442 A C 0.758 178.393 177.584 0.085 0.000 1.351 442 A CA 1.611 53.745 52.037 0.161 0.000 0.904 442 A CB -2.393 16.684 19.000 0.127 0.000 1.076 442 A HN 1.914 nan 8.150 nan 0.000 0.729 443 S N -0.290 115.455 115.700 0.075 0.000 2.592 443 S HA 0.482 4.947 4.470 -0.008 0.000 0.305 443 S C 1.182 175.853 174.600 0.118 0.000 1.118 443 S CA 0.047 58.288 58.200 0.068 0.000 1.075 443 S CB 0.351 63.580 63.200 0.048 0.000 1.107 443 S HN 0.817 nan 8.310 nan 0.000 0.503 444 V N 6.130 126.086 119.914 0.071 0.000 2.599 444 V HA 0.024 4.139 4.120 -0.008 0.000 0.245 444 V C 2.582 178.705 176.094 0.049 0.000 1.046 444 V CA 1.297 63.604 62.300 0.013 0.000 1.065 444 V CB -0.595 31.136 31.823 -0.153 0.000 0.703 444 V HN 0.770 nan 8.190 nan 0.000 0.464 445 R N 1.035 121.576 120.500 0.069 0.000 2.081 445 R HA -0.237 4.098 4.340 -0.008 0.000 0.235 445 R C 2.171 178.546 176.300 0.125 0.000 1.131 445 R CA 2.269 58.416 56.100 0.078 0.000 0.960 445 R CB -0.401 29.935 30.300 0.061 0.000 0.856 445 R HN 0.586 nan 8.270 nan 0.000 0.436 446 N N -0.439 118.369 118.700 0.179 0.000 2.104 446 N HA -0.251 4.484 4.740 -0.008 0.000 0.190 446 N C 1.645 177.434 175.510 0.466 0.000 1.024 446 N CA 1.504 54.745 53.050 0.318 0.000 0.853 446 N CB -0.334 38.343 38.487 0.316 0.000 1.008 446 N HN 0.296 nan 8.380 nan 0.000 0.424 447 Y N 1.481 121.885 120.300 0.174 0.000 2.200 447 Y HA -0.009 4.536 4.550 -0.008 0.000 0.290 447 Y C 1.890 177.767 175.900 -0.038 0.000 1.137 447 Y CA 1.512 59.587 58.100 -0.042 0.000 1.163 447 Y CB -0.475 37.918 38.460 -0.112 0.000 0.988 447 Y HN 0.225 nan 8.280 nan 0.000 0.518 448 E N -0.274 119.957 120.200 0.051 0.000 2.077 448 E HA -0.229 4.116 4.350 -0.008 0.000 0.193 448 E C 2.288 178.858 176.600 -0.050 0.000 0.989 448 E CA 1.159 57.547 56.400 -0.020 0.000 0.800 448 E CB -0.194 29.552 29.700 0.076 0.000 0.746 448 E HN 0.472 nan 8.360 nan 0.000 0.452 449 R N -0.086 120.411 120.500 -0.004 0.000 2.120 449 R HA -0.119 4.217 4.340 -0.008 0.000 0.234 449 R C 1.586 177.778 176.300 -0.180 0.000 1.123 449 R CA 1.181 57.226 56.100 -0.092 0.000 0.975 449 R CB -0.182 30.044 30.300 -0.124 0.000 0.866 449 R HN 0.302 nan 8.270 nan 0.000 0.446 450 H N -0.925 118.116 119.070 -0.049 0.000 2.539 450 H HA 0.147 4.698 4.556 -0.008 0.000 0.269 450 H C 1.621 176.797 175.328 -0.253 0.000 0.980 450 H CA 0.179 56.198 56.048 -0.049 0.000 1.152 450 H CB 0.355 30.215 29.762 0.164 0.000 1.407 450 H HN 0.071 nan 8.280 nan 0.000 0.564 451 M N 0.072 119.468 119.600 -0.339 0.000 2.132 451 M HA -0.164 4.311 4.480 -0.008 0.000 0.263 451 M C 1.204 177.143 176.300 -0.601 0.000 1.065 451 M CA 1.622 56.486 55.300 -0.727 0.000 1.122 451 M CB 0.251 32.328 32.600 -0.872 0.000 1.365 451 M HN 0.259 nan 8.290 nan 0.000 0.411 452 D N 0.207 120.433 120.400 -0.289 0.000 2.117 452 D HA -0.156 4.479 4.640 -0.008 0.000 0.198 452 D C 1.873 178.146 176.300 -0.045 0.000 0.982 452 D CA 1.039 54.969 54.000 -0.116 0.000 0.828 452 D CB -0.059 40.776 40.800 0.058 0.000 0.967 452 D HN 0.294 nan 8.370 nan 0.000 0.464 453 K N 0.926 121.318 120.400 -0.012 0.000 2.097 453 K HA -0.059 4.256 4.320 -0.008 0.000 0.206 453 K C 2.029 178.699 176.600 0.116 0.000 1.049 453 K CA 0.602 56.939 56.287 0.083 0.000 0.933 453 K CB -0.285 32.276 32.500 0.100 0.000 0.717 453 K HN 0.041 nan 8.250 nan 0.000 0.442 454 A N 0.504 123.330 122.820 0.011 0.000 1.898 454 A HA -0.153 4.162 4.320 -0.008 0.000 0.216 454 A C 1.959 179.680 177.584 0.229 0.000 1.181 454 A CA 1.120 53.215 52.037 0.097 0.000 0.620 454 A CB -0.607 18.295 19.000 -0.162 0.000 0.819 454 A HN 0.182 nan 8.150 nan 0.000 0.442 455 Y N -0.369 119.844 120.300 -0.145 0.000 2.242 455 Y HA -0.138 4.407 4.550 -0.008 0.000 0.291 455 Y C 2.594 178.320 175.900 -0.290 0.000 1.137 455 Y CA 1.325 59.177 58.100 -0.412 0.000 1.181 455 Y CB -0.965 36.789 38.460 -1.178 0.000 0.989 455 Y HN 0.451 nan 8.280 nan 0.000 0.527 456 Q N -0.238 119.594 119.800 0.053 0.000 2.119 456 Q HA -0.182 4.153 4.340 -0.008 0.000 0.201 456 Q C 2.162 178.300 176.000 0.229 0.000 0.972 456 Q CA 1.460 57.411 55.803 0.246 0.000 0.847 456 Q CB -0.849 28.053 28.738 0.273 0.000 0.903 456 Q HN 0.401 nan 8.270 nan 0.000 0.433 457 F N -0.067 119.953 119.950 0.117 0.000 2.126 457 F HA -0.204 4.318 4.527 -0.008 0.000 0.299 457 F C 1.855 177.718 175.800 0.105 0.000 1.096 457 F CA 1.676 59.751 58.000 0.125 0.000 1.255 457 F CB -0.162 38.926 39.000 0.148 0.000 0.997 457 F HN 0.109 nan 8.300 nan 0.000 0.479 458 M N -0.025 119.674 119.600 0.165 0.000 2.080 458 M HA -0.248 4.227 4.480 -0.008 0.000 0.260 458 M C 2.481 178.811 176.300 0.050 0.000 1.068 458 M CA 1.983 57.321 55.300 0.063 0.000 1.109 458 M CB -0.849 31.787 32.600 0.061 0.000 1.342 458 M HN 0.306 nan 8.290 nan 0.000 0.405 459 A N 0.092 122.949 122.820 0.061 0.000 1.902 459 A HA -0.179 4.136 4.320 -0.008 0.000 0.217 459 A C 1.671 179.257 177.584 0.004 0.000 1.181 459 A CA 1.959 54.028 52.037 0.053 0.000 0.623 459 A CB -0.701 18.382 19.000 0.139 0.000 0.818 459 A HN 0.409 nan 8.150 nan 0.000 0.443 460 D N -0.434 119.957 120.400 -0.014 0.000 2.310 460 D HA -0.050 4.585 4.640 -0.008 0.000 0.212 460 D C 0.522 176.758 176.300 -0.106 0.000 0.965 460 D CA 1.040 55.015 54.000 -0.041 0.000 0.879 460 D CB -0.283 40.500 40.800 -0.028 0.000 0.921 460 D HN 0.592 nan 8.370 nan 0.000 0.510 461 N N -1.273 117.295 118.700 -0.220 0.000 2.238 461 N HA 0.299 5.034 4.740 -0.008 0.000 0.235 461 N C 0.644 175.654 175.510 -0.834 0.000 1.209 461 N CA 0.257 53.097 53.050 -0.350 0.000 0.879 461 N CB 1.647 39.912 38.487 -0.370 0.000 1.136 461 N HN 0.019 nan 8.380 nan 0.000 0.517 462 G N 0.222 108.677 108.800 -0.574 0.000 2.136 462 G HA2 -0.306 3.649 3.960 -0.008 0.000 0.242 462 G HA3 -0.306 3.649 3.960 -0.008 0.000 0.242 462 G C -0.624 174.012 174.900 -0.439 0.000 0.989 462 G CA -0.161 44.554 45.100 -0.641 0.000 0.682 462 G HN 0.365 nan 8.290 nan 0.000 0.522 463 Y N 0.575 120.709 120.300 -0.276 0.000 2.328 463 Y HA 0.478 5.023 4.550 -0.008 0.000 0.337 463 Y C 1.041 176.866 175.900 -0.126 0.000 1.008 463 Y CA -0.468 57.524 58.100 -0.180 0.000 1.129 463 Y CB 1.383 39.742 38.460 -0.169 0.000 1.185 463 Y HN 0.226 nan 8.280 nan 0.000 0.476 464 N N -0.461 118.265 118.700 0.044 0.000 2.170 464 N HA 0.103 4.838 4.740 -0.008 0.000 0.222 464 N C -0.918 174.606 175.510 0.024 0.000 1.218 464 N CA -0.226 52.836 53.050 0.019 0.000 0.889 464 N CB 0.552 39.056 38.487 0.027 0.000 1.083 464 N HN 0.334 nan 8.380 nan 0.000 0.520 465 S N -1.226 114.481 115.700 0.011 0.000 2.546 465 S HA 0.709 5.174 4.470 -0.008 0.000 0.274 465 S C -1.239 173.332 174.600 -0.049 0.000 1.121 465 S CA -0.804 57.383 58.200 -0.021 0.000 0.887 465 S CB 2.082 65.251 63.200 -0.052 0.000 1.094 465 S HN 0.178 nan 8.310 nan 0.000 0.474 466 V N 1.788 121.664 119.914 -0.064 0.000 2.686 466 V HA 0.677 4.792 4.120 -0.008 0.000 0.306 466 V C -1.102 174.980 176.094 -0.020 0.000 1.065 466 V CA -0.714 61.529 62.300 -0.094 0.000 0.894 466 V CB 1.837 33.545 31.823 -0.193 0.000 1.004 466 V HN 1.119 nan 8.190 nan 0.000 0.424 467 K N 4.715 125.119 120.400 0.007 0.000 2.253 467 K HA 0.634 4.949 4.320 -0.008 0.000 0.277 467 K C 0.026 176.721 176.600 0.158 0.000 1.053 467 K CA -0.155 56.183 56.287 0.085 0.000 0.892 467 K CB 1.072 33.599 32.500 0.045 0.000 1.102 467 K HN 0.926 nan 8.250 nan 0.000 0.469 468 S N 2.147 117.952 115.700 0.174 0.000 2.722 468 S HA 0.855 5.320 4.470 -0.008 0.000 0.292 468 S C 0.089 174.759 174.600 0.116 0.000 1.135 468 S CA -0.728 57.534 58.200 0.103 0.000 1.003 468 S CB 1.802 65.117 63.200 0.192 0.000 1.067 468 S HN 0.709 nan 8.310 nan 0.000 0.546 469 G N -0.820 107.911 108.800 -0.114 0.000 2.704 469 G HA2 0.591 4.546 3.960 -0.008 0.000 0.293 469 G HA3 0.591 4.546 3.960 -0.008 0.000 0.293 469 G C -2.096 172.668 174.900 -0.227 0.000 1.421 469 G CA -0.728 44.424 45.100 0.086 0.000 0.870 469 G HN 0.649 nan 8.290 nan 0.000 0.492 470 Y N 0.715 121.226 120.300 0.351 0.000 2.477 470 Y HA 0.355 4.900 4.550 -0.008 0.000 0.340 470 Y C 0.221 176.370 175.900 0.414 0.000 0.987 470 Y CA -0.648 57.666 58.100 0.357 0.000 1.127 470 Y CB 1.498 40.233 38.460 0.460 0.000 1.139 470 Y HN 0.319 nan 8.280 nan 0.000 0.637 471 V N 1.925 122.083 119.914 0.407 0.000 2.455 471 V HA 0.759 4.874 4.120 -0.008 0.000 0.273 471 V C 0.673 176.848 176.094 0.135 0.000 1.045 471 V CA 0.404 62.905 62.300 0.335 0.000 0.976 471 V CB 0.505 32.596 31.823 0.446 0.000 0.993 471 V HN 0.799 nan 8.190 nan 0.000 0.475 472 G N 4.565 113.426 108.800 0.101 0.000 2.423 472 G HA2 -0.121 3.834 3.960 -0.008 0.000 0.684 472 G HA3 -0.121 3.834 3.960 -0.008 0.000 0.684 472 G C -0.798 174.180 174.900 0.131 0.000 1.309 472 G CA -0.923 44.149 45.100 -0.046 0.000 0.950 472 G HN 0.708 nan 8.290 nan 0.000 0.587 473 N N 0.104 118.824 118.700 0.034 0.000 2.492 473 N HA 0.359 5.094 4.740 -0.008 0.000 0.262 473 N C 0.977 176.474 175.510 -0.023 0.000 1.202 473 N CA -0.597 52.487 53.050 0.057 0.000 0.926 473 N CB 0.643 39.132 38.487 0.003 0.000 1.078 473 N HN 0.467 nan 8.380 nan 0.000 0.454 474 I N 2.729 123.240 120.570 -0.099 0.000 2.775 474 I HA -0.054 4.111 4.170 -0.008 0.000 0.290 474 I C 0.409 176.472 176.117 -0.090 0.000 1.203 474 I CA 0.574 61.789 61.300 -0.143 0.000 1.433 474 I CB -0.305 37.573 38.000 -0.204 0.000 1.354 474 I HN 0.449 nan 8.210 nan 0.000 0.579 475 I N 7.831 128.367 120.570 -0.056 0.000 2.382 475 I HA 0.259 4.424 4.170 -0.008 0.000 0.286 475 I C -2.185 173.923 176.117 -0.017 0.000 1.002 475 I CA -2.005 59.267 61.300 -0.045 0.000 1.135 475 I CB 1.806 39.789 38.000 -0.028 0.000 1.288 475 I HN 0.299 nan 8.210 nan 0.000 0.448 476 P HA 0.104 nan 4.420 nan 0.000 0.267 476 P C -0.756 176.466 177.300 -0.129 0.000 1.205 476 P CA -0.129 62.917 63.100 -0.089 0.000 0.765 476 P CB 0.482 32.093 31.700 -0.148 0.000 0.828 477 R N 1.973 122.400 120.500 -0.121 0.000 2.438 477 R HA 0.426 4.761 4.340 -0.008 0.000 0.287 477 R C 1.407 177.614 176.300 -0.156 0.000 1.077 477 R CA 0.512 56.538 56.100 -0.123 0.000 1.034 477 R CB 0.023 30.267 30.300 -0.095 0.000 0.993 477 R HN 0.831 nan 8.270 nan 0.000 0.459 478 G N 1.375 110.067 108.800 -0.180 0.000 2.307 478 G HA2 -0.195 3.761 3.960 -0.008 0.000 0.210 478 G HA3 -0.195 3.761 3.960 -0.008 0.000 0.210 478 G C 0.051 174.751 174.900 -0.334 0.000 1.005 478 G CA -0.531 44.439 45.100 -0.218 0.000 0.634 478 G HN 0.494 nan 8.290 nan 0.000 0.496 479 E N 1.309 121.326 120.200 -0.305 0.000 2.349 479 E HA 0.496 4.841 4.350 -0.008 0.000 0.262 479 E C -0.054 176.329 176.600 -0.363 0.000 1.088 479 E CA -0.221 56.003 56.400 -0.294 0.000 0.899 479 E CB 0.541 30.142 29.700 -0.166 0.000 1.044 479 E HN 0.553 nan 8.360 nan 0.000 0.420 480 H N 0.523 119.605 119.070 0.019 0.000 2.595 480 H HA 0.217 4.768 4.556 -0.008 0.000 0.346 480 H C 1.222 176.576 175.328 0.043 0.000 1.181 480 H CA -0.512 55.576 56.048 0.066 0.000 1.242 480 H CB 0.978 30.812 29.762 0.120 0.000 1.652 480 H HN 0.576 nan 8.280 nan 0.000 0.548 481 H N 0.822 119.908 119.070 0.026 0.000 2.456 481 H HA -0.121 4.430 4.556 -0.008 0.000 0.296 481 H C 0.263 175.736 175.328 0.240 0.000 1.079 481 H CA 1.457 57.499 56.048 -0.010 0.000 1.322 481 H CB 0.519 30.107 29.762 -0.289 0.000 1.388 481 H HN 0.477 nan 8.280 nan 0.000 0.538 482 Y N -0.281 120.316 120.300 0.494 0.000 2.584 482 Y HA 0.312 4.857 4.550 -0.008 0.000 0.254 482 Y C 1.484 177.563 175.900 0.298 0.000 1.177 482 Y CA -0.603 57.747 58.100 0.416 0.000 1.216 482 Y CB -0.089 38.628 38.460 0.429 0.000 1.172 482 Y HN -0.016 nan 8.280 nan 0.000 0.529 483 G N 0.112 109.120 108.800 0.347 0.000 2.651 483 G HA2 0.013 3.968 3.960 -0.008 0.000 0.260 483 G HA3 0.013 3.968 3.960 -0.008 0.000 0.260 483 G C 0.932 175.958 174.900 0.210 0.000 1.216 483 G CA -0.263 44.971 45.100 0.223 0.000 0.913 483 G HN 0.324 nan 8.290 nan 0.000 0.535 484 Q N -0.840 119.051 119.800 0.152 0.000 2.135 484 Q HA -0.148 4.187 4.340 -0.008 0.000 0.204 484 Q C 1.997 178.092 176.000 0.158 0.000 0.981 484 Q CA 1.440 57.326 55.803 0.139 0.000 0.856 484 Q CB -0.151 28.644 28.738 0.095 0.000 0.902 484 Q HN 0.812 nan 8.270 nan 0.000 0.425 485 W N 0.268 121.556 121.300 -0.020 0.000 2.333 485 W HA -0.238 4.417 4.660 -0.008 0.000 0.316 485 W C 1.685 178.153 176.519 -0.085 0.000 1.215 485 W CA 1.077 58.384 57.345 -0.064 0.000 1.278 485 W CB -0.115 29.291 29.460 -0.090 0.000 1.154 485 W HN 0.274 nan 8.180 nan 0.000 0.486 486 M N 0.872 120.512 119.600 0.067 0.000 2.229 486 M HA -0.179 4.296 4.480 -0.008 0.000 0.264 486 M C 1.516 177.595 176.300 -0.370 0.000 1.063 486 M CA 1.271 56.425 55.300 -0.243 0.000 1.114 486 M CB -1.824 30.676 32.600 -0.168 0.000 1.387 486 M HN 0.007 nan 8.290 nan 0.000 0.420 487 N N 0.922 119.632 118.700 0.017 0.000 2.104 487 N HA -0.171 4.564 4.740 -0.008 0.000 0.190 487 N C 1.471 177.008 175.510 0.044 0.000 1.024 487 N CA 1.054 54.208 53.050 0.173 0.000 0.853 487 N CB -0.758 37.866 38.487 0.227 0.000 1.008 487 N HN 0.433 nan 8.380 nan 0.000 0.424 488 N N 1.052 119.714 118.700 -0.064 0.000 2.043 488 N HA -0.221 4.514 4.740 -0.008 0.000 0.193 488 N C 1.702 177.111 175.510 -0.170 0.000 1.037 488 N CA 1.187 54.156 53.050 -0.135 0.000 0.851 488 N CB -0.488 37.843 38.487 -0.260 0.000 1.027 488 N HN 0.440 nan 8.380 nan 0.000 0.422 489 H N -0.365 118.486 119.070 -0.365 0.000 2.289 489 H HA -0.194 4.357 4.556 -0.008 0.000 0.296 489 H C 1.561 176.850 175.328 -0.064 0.000 1.091 489 H CA 2.200 58.082 56.048 -0.276 0.000 1.274 489 H CB -0.290 29.224 29.762 -0.413 0.000 1.364 489 H HN 0.303 nan 8.280 nan 0.000 0.490 490 Y N 0.062 120.324 120.300 -0.064 0.000 2.224 490 Y HA -0.157 4.388 4.550 -0.008 0.000 0.289 490 Y C 2.733 178.599 175.900 -0.057 0.000 1.146 490 Y CA 0.889 58.956 58.100 -0.054 0.000 1.182 490 Y CB -0.655 37.845 38.460 0.068 0.000 0.983 490 Y HN 0.197 nan 8.280 nan 0.000 0.524 491 L N -1.233 120.050 121.223 0.100 0.000 2.179 491 L HA -0.137 4.198 4.340 -0.008 0.000 0.208 491 L C 2.214 179.054 176.870 -0.051 0.000 1.096 491 L CA 1.347 56.199 54.840 0.020 0.000 0.779 491 L CB -1.038 41.039 42.059 0.030 0.000 0.922 491 L HN 0.288 nan 8.230 nan 0.000 0.443 492 Y N 0.347 120.539 120.300 -0.180 0.000 2.181 492 Y HA -0.223 4.323 4.550 -0.008 0.000 0.288 492 Y C 2.349 178.160 175.900 -0.148 0.000 1.146 492 Y CA 1.725 59.715 58.100 -0.182 0.000 1.164 492 Y CB -0.594 37.734 38.460 -0.221 0.000 0.982 492 Y HN 0.214 nan 8.280 nan 0.000 0.515 493 A N -0.648 122.032 122.820 -0.232 0.000 1.933 493 A HA -0.140 4.176 4.320 -0.008 0.000 0.218 493 A C 2.363 179.946 177.584 -0.003 0.000 1.175 493 A CA 1.996 53.935 52.037 -0.163 0.000 0.628 493 A CB -1.286 17.701 19.000 -0.022 0.000 0.814 493 A HN 0.352 nan 8.150 nan 0.000 0.444 494 V N -0.014 119.888 119.914 -0.020 0.000 2.323 494 V HA -0.232 3.883 4.120 -0.008 0.000 0.244 494 V C 2.452 178.483 176.094 -0.105 0.000 1.041 494 V CA 2.275 64.566 62.300 -0.014 0.000 1.025 494 V CB -0.578 31.241 31.823 -0.006 0.000 0.656 494 V HN 0.538 nan 8.190 nan 0.000 0.451 495 K N -0.016 120.239 120.400 -0.242 0.000 2.057 495 K HA -0.199 4.116 4.320 -0.008 0.000 0.206 495 K C 2.290 178.835 176.600 -0.091 0.000 1.050 495 K CA 1.409 57.548 56.287 -0.246 0.000 0.935 495 K CB -0.194 32.141 32.500 -0.274 0.000 0.715 495 K HN 0.312 nan 8.250 nan 0.000 0.439 496 K N 0.960 121.275 120.400 -0.141 0.000 2.057 496 K HA -0.124 4.191 4.320 -0.008 0.000 0.207 496 K C 2.149 178.826 176.600 0.129 0.000 1.049 496 K CA 1.193 57.471 56.287 -0.015 0.000 0.931 496 K CB -0.104 32.305 32.500 -0.151 0.000 0.714 496 K HN 0.109 nan 8.250 nan 0.000 0.440 497 A N 1.198 124.016 122.820 -0.003 0.000 1.917 497 A HA -0.178 4.138 4.320 -0.008 0.000 0.219 497 A C 2.317 179.853 177.584 -0.079 0.000 1.182 497 A CA 2.075 53.913 52.037 -0.331 0.000 0.633 497 A CB -0.829 17.988 19.000 -0.305 0.000 0.819 497 A HN 0.497 nan 8.150 nan 0.000 0.448 498 A N -0.193 122.672 122.820 0.074 0.000 1.972 498 A HA -0.177 4.138 4.320 -0.008 0.000 0.219 498 A C 1.689 179.281 177.584 0.014 0.000 1.169 498 A CA 1.807 53.970 52.037 0.210 0.000 0.635 498 A CB -0.535 18.673 19.000 0.346 0.000 0.810 498 A HN 0.476 nan 8.150 nan 0.000 0.446 499 D N -1.522 118.884 120.400 0.009 0.000 2.219 499 D HA -0.108 4.527 4.640 -0.008 0.000 0.205 499 D C 0.828 176.978 176.300 -0.251 0.000 0.970 499 D CA 1.100 55.043 54.000 -0.095 0.000 0.851 499 D CB -0.249 40.499 40.800 -0.087 0.000 0.943 499 D HN 0.682 nan 8.370 nan 0.000 0.488 500 Y N 0.479 120.629 120.300 -0.250 0.000 2.461 500 Y HA 0.062 4.607 4.550 -0.009 0.000 0.277 500 Y C 0.337 175.953 175.900 -0.473 0.000 1.182 500 Y CA -0.266 57.661 58.100 -0.288 0.000 1.276 500 Y CB 0.371 38.678 38.460 -0.255 0.000 1.087 500 Y HN -0.302 nan 8.280 nan 0.000 0.519 501 K N 0.139 120.139 120.400 -0.667 0.000 3.096 501 K HA -0.204 4.112 4.320 -0.008 0.000 0.266 501 K C -0.827 175.300 176.600 -0.789 0.000 1.043 501 K CA 0.648 56.037 56.287 -1.497 0.000 0.758 501 K CB -2.423 29.361 32.500 -1.193 0.000 1.260 501 K HN 0.440 nan 8.250 nan 0.000 0.481 502 I N 0.569 120.931 120.570 -0.346 0.000 2.441 502 I HA 0.329 4.494 4.170 -0.008 0.000 0.295 502 I C 0.748 176.980 176.117 0.192 0.000 0.994 502 I CA -0.838 60.414 61.300 -0.080 0.000 1.144 502 I CB 1.359 39.158 38.000 -0.335 0.000 1.314 502 I HN -0.006 nan 8.210 nan 0.000 0.445 503 M N 5.365 125.089 119.600 0.207 0.000 2.367 503 M HA 0.510 4.985 4.480 -0.008 0.000 0.339 503 M C -0.916 175.425 176.300 0.069 0.000 1.177 503 M CA -0.706 54.698 55.300 0.173 0.000 1.068 503 M CB 1.938 34.607 32.600 0.114 0.000 1.602 503 M HN 0.223 nan 8.290 nan 0.000 0.457 504 V N 2.304 122.273 119.914 0.092 0.000 2.656 504 V HA 0.443 4.558 4.120 -0.008 0.000 0.307 504 V C -0.844 175.314 176.094 0.106 0.000 1.051 504 V CA -0.798 61.565 62.300 0.104 0.000 0.893 504 V CB 2.087 34.003 31.823 0.155 0.000 0.999 504 V HN 0.867 nan 8.190 nan 0.000 0.426 505 N N 3.183 121.951 118.700 0.113 0.000 2.531 505 N HA 0.624 5.359 4.740 -0.008 0.000 0.268 505 N C -0.720 174.940 175.510 0.250 0.000 1.023 505 N CA -0.200 52.935 53.050 0.143 0.000 0.896 505 N CB 1.794 40.331 38.487 0.084 0.000 1.233 505 N HN 0.875 nan 8.380 nan 0.000 0.512 506 A N 3.141 126.131 122.820 0.282 0.000 2.256 506 A HA 0.436 4.751 4.320 -0.008 0.000 0.317 506 A C -0.643 177.192 177.584 0.417 0.000 1.318 506 A CA -0.464 51.800 52.037 0.379 0.000 0.894 506 A CB -0.132 19.099 19.000 0.384 0.000 1.165 506 A HN 0.813 nan 8.150 nan 0.000 0.525 507 H N 1.125 120.371 119.070 0.293 0.000 2.615 507 H HA 0.335 4.886 4.556 -0.008 0.000 0.363 507 H C 0.520 176.090 175.328 0.404 0.000 1.148 507 H CA 1.038 57.272 56.048 0.309 0.000 1.401 507 H CB 0.654 30.607 29.762 0.319 0.000 1.461 507 H HN 0.924 nan 8.280 nan 0.000 0.588 508 E N -1.835 118.615 120.200 0.417 0.000 3.799 508 E HA -0.244 4.101 4.350 -0.008 0.000 0.320 508 E C -0.079 176.739 176.600 0.363 0.000 0.760 508 E CA 0.998 57.647 56.400 0.415 0.000 1.153 508 E CB -1.348 28.675 29.700 0.539 0.000 1.589 508 E HN 0.679 nan 8.360 nan 0.000 0.448 509 A N 0.143 123.025 122.820 0.105 0.000 2.296 509 A HA 0.531 4.846 4.320 -0.008 0.000 0.264 509 A C 0.641 178.137 177.584 -0.148 0.000 1.097 509 A CA 0.261 51.990 52.037 -0.515 0.000 0.811 509 A CB 0.446 18.980 19.000 -0.777 0.000 1.072 509 A HN 0.072 nan 8.150 nan 0.000 0.495 510 T N 1.456 115.890 114.554 -0.201 0.000 2.933 510 T HA 0.289 4.634 4.350 -0.008 0.000 0.306 510 T C 0.628 175.264 174.700 -0.106 0.000 1.045 510 T CA 0.354 62.423 62.100 -0.052 0.000 1.143 510 T CB -0.086 68.891 68.868 0.182 0.000 1.003 510 T HN 0.737 nan 8.240 nan 0.000 0.540 511 R N 4.059 124.468 120.500 -0.151 0.000 2.679 511 R HA 0.309 4.644 4.340 -0.008 0.000 0.268 511 R C -2.543 173.786 176.300 0.050 0.000 1.044 511 R CA -1.252 54.834 56.100 -0.024 0.000 1.105 511 R CB -0.742 29.555 30.300 -0.006 0.000 0.989 511 R HN 0.294 nan 8.270 nan 0.000 0.447 512 P HA 0.103 nan 4.420 nan 0.000 0.277 512 P C -0.512 176.871 177.300 0.139 0.000 1.240 512 P CA -0.437 62.733 63.100 0.117 0.000 0.798 512 P CB 1.267 33.050 31.700 0.138 0.000 0.979 513 T N -3.617 110.988 114.554 0.086 0.000 3.516 513 T HA 0.463 4.808 4.350 -0.008 0.000 0.300 513 T C 0.908 175.614 174.700 0.010 0.000 0.995 513 T CA 0.159 62.257 62.100 -0.003 0.000 0.982 513 T CB -0.806 68.020 68.868 -0.071 0.000 1.199 513 T HN 0.694 nan 8.240 nan 0.000 0.481 514 G N 1.554 110.392 108.800 0.063 0.000 2.157 514 G HA2 -0.251 3.704 3.960 -0.008 0.000 0.248 514 G HA3 -0.251 3.704 3.960 -0.008 0.000 0.248 514 G C 0.713 175.641 174.900 0.047 0.000 0.979 514 G CA 0.165 45.294 45.100 0.048 0.000 0.650 514 G HN 0.601 nan 8.290 nan 0.000 0.529 515 I N 1.237 121.860 120.570 0.089 0.000 2.756 515 I HA -0.185 3.980 4.170 -0.008 0.000 0.262 515 I C 3.096 179.293 176.117 0.134 0.000 1.225 515 I CA 1.343 62.715 61.300 0.120 0.000 1.472 515 I CB -0.510 37.596 38.000 0.176 0.000 1.094 515 I HN 0.637 nan 8.210 nan 0.000 0.454 516 C N 0.364 119.747 119.300 0.138 0.000 2.403 516 C HA -0.177 4.278 4.460 -0.008 0.000 0.282 516 C C 2.874 177.832 174.990 -0.054 0.000 1.297 516 C CA 0.619 59.712 59.018 0.125 0.000 1.785 516 C CB -1.550 26.315 27.740 0.208 0.000 1.963 516 C HN 0.524 nan 8.230 nan 0.000 0.507 517 R N 1.448 121.897 120.500 -0.086 0.000 2.083 517 R HA -0.139 4.196 4.340 -0.008 0.000 0.237 517 R C 2.164 178.325 176.300 -0.231 0.000 1.137 517 R CA 2.410 58.407 56.100 -0.171 0.000 0.951 517 R CB -0.624 29.535 30.300 -0.236 0.000 0.851 517 R HN 0.645 nan 8.270 nan 0.000 0.434 518 T N -0.864 113.557 114.554 -0.221 0.000 2.812 518 T HA -0.090 4.255 4.350 -0.008 0.000 0.264 518 T C -0.092 174.233 174.700 -0.625 0.000 1.042 518 T CA 1.132 62.990 62.100 -0.403 0.000 1.140 518 T CB -0.066 68.599 68.868 -0.338 0.000 0.870 518 T HN 0.212 nan 8.240 nan 0.000 0.445 519 Y N 0.900 121.205 120.300 0.008 0.000 2.749 519 Y HA 0.345 4.890 4.550 -0.008 0.000 0.343 519 Y C -2.240 173.703 175.900 0.071 0.000 1.015 519 Y CA -2.994 55.137 58.100 0.052 0.000 1.270 519 Y CB 1.489 40.003 38.460 0.091 0.000 1.097 519 Y HN 0.041 nan 8.280 nan 0.000 0.571 520 P HA -0.078 nan 4.420 nan 0.000 0.242 520 P C 0.834 178.325 177.300 0.318 0.000 1.197 520 P CA 0.916 64.082 63.100 0.110 0.000 0.765 520 P CB 0.275 31.907 31.700 -0.114 0.000 0.936 521 N N 0.067 118.890 118.700 0.206 0.000 2.515 521 N HA -0.078 4.657 4.740 -0.008 0.000 0.185 521 N C 0.507 176.165 175.510 0.247 0.000 1.109 521 N CA 0.154 53.321 53.050 0.195 0.000 0.903 521 N CB -0.712 37.952 38.487 0.296 0.000 0.969 521 N HN 0.127 nan 8.380 nan 0.000 0.450 522 L N 2.283 123.691 121.223 0.308 0.000 2.404 522 L HA 0.222 4.557 4.340 -0.008 0.000 0.277 522 L C 1.035 178.089 176.870 0.308 0.000 1.184 522 L CA -0.233 54.771 54.840 0.273 0.000 1.013 522 L CB -0.280 41.944 42.059 0.275 0.000 1.318 522 L HN 0.225 nan 8.230 nan 0.000 0.435 523 I N 0.723 121.356 120.570 0.105 0.000 3.793 523 I HA 0.564 4.730 4.170 -0.008 0.000 0.315 523 I C 0.748 176.758 176.117 -0.178 0.000 1.275 523 I CA 0.137 61.319 61.300 -0.197 0.000 1.214 523 I CB -0.214 37.563 38.000 -0.370 0.000 1.018 523 I HN 0.561 nan 8.210 nan 0.000 0.439 524 G N 0.446 109.248 108.800 0.003 0.000 2.547 524 G HA2 0.424 4.379 3.960 -0.008 0.000 0.291 524 G HA3 0.424 4.379 3.960 -0.008 0.000 0.291 524 G C -2.005 172.952 174.900 0.097 0.000 1.471 524 G CA -0.674 44.442 45.100 0.027 0.000 0.798 524 G HN 0.088 nan 8.290 nan 0.000 0.504 525 N N -0.959 117.789 118.700 0.079 0.000 2.647 525 N HA 0.316 5.051 4.740 -0.008 0.000 0.266 525 N C 0.369 175.857 175.510 -0.036 0.000 1.373 525 N CA -0.606 52.487 53.050 0.071 0.000 0.807 525 N CB 3.086 41.611 38.487 0.064 0.000 1.513 525 N HN 0.682 nan 8.380 nan 0.000 0.505 526 E N 0.419 120.504 120.200 -0.193 0.000 2.066 526 E HA 0.107 4.452 4.350 -0.008 0.000 0.207 526 E C -0.361 176.217 176.600 -0.036 0.000 0.937 526 E CA 0.582 56.806 56.400 -0.294 0.000 0.906 526 E CB 0.038 29.299 29.700 -0.731 0.000 0.986 526 E HN 0.538 nan 8.360 nan 0.000 0.490 527 S N -0.413 115.301 115.700 0.022 0.000 3.698 527 S HA -0.138 4.327 4.470 -0.008 0.000 0.338 527 S C -0.397 174.257 174.600 0.090 0.000 1.089 527 S CA 0.409 58.653 58.200 0.073 0.000 0.991 527 S CB -1.888 61.335 63.200 0.038 0.000 0.909 527 S HN 0.728 nan 8.310 nan 0.000 0.485 528 A N 0.035 122.928 122.820 0.121 0.000 2.456 528 A HA 0.726 5.041 4.320 -0.008 0.000 0.294 528 A C -0.586 177.118 177.584 0.200 0.000 1.057 528 A CA -0.718 51.418 52.037 0.164 0.000 0.623 528 A CB 0.718 19.838 19.000 0.200 0.000 1.338 528 A HN 0.317 nan 8.150 nan 0.000 0.464 529 R N 0.442 121.091 120.500 0.248 0.000 2.248 529 R HA 0.463 4.798 4.340 -0.008 0.000 0.328 529 R C 0.493 177.060 176.300 0.445 0.000 1.067 529 R CA 0.801 57.014 56.100 0.188 0.000 0.924 529 R CB 0.365 30.628 30.300 -0.062 0.000 1.013 529 R HN 1.066 nan 8.270 nan 0.000 0.454 530 G N 0.997 110.018 108.800 0.368 0.000 2.795 530 G HA2 0.073 4.028 3.960 -0.008 0.000 0.267 530 G HA3 0.073 4.028 3.960 -0.008 0.000 0.267 530 G C 0.460 175.327 174.900 -0.055 0.000 1.362 530 G CA -0.419 44.760 45.100 0.130 0.000 1.048 530 G HN 0.540 nan 8.290 nan 0.000 0.547 531 T N 0.230 114.497 114.554 -0.479 0.000 2.929 531 T HA -0.114 4.231 4.350 -0.008 0.000 0.271 531 T C 2.204 176.969 174.700 0.108 0.000 1.085 531 T CA 1.897 63.856 62.100 -0.236 0.000 1.125 531 T CB -0.261 68.416 68.868 -0.318 0.000 0.874 531 T HN 0.766 nan 8.240 nan 0.000 0.494 532 E N 0.322 120.670 120.200 0.247 0.000 2.130 532 E HA -0.230 4.115 4.350 -0.008 0.000 0.196 532 E C 1.396 177.662 176.600 -0.558 0.000 0.998 532 E CA 1.428 57.844 56.400 0.028 0.000 0.806 532 E CB -0.694 29.135 29.700 0.214 0.000 0.738 532 E HN 0.568 nan 8.360 nan 0.000 0.459 533 Y N 1.589 121.783 120.300 -0.177 0.000 2.571 533 Y HA -0.016 4.529 4.550 -0.008 0.000 0.294 533 Y C 1.929 177.758 175.900 -0.118 0.000 1.141 533 Y CA 0.882 58.910 58.100 -0.119 0.000 1.308 533 Y CB 0.183 38.708 38.460 0.109 0.000 1.002 533 Y HN 0.054 nan 8.280 nan 0.000 0.551 534 E N -0.601 119.614 120.200 0.025 0.000 2.409 534 E HA -0.125 4.220 4.350 -0.008 0.000 0.198 534 E C 1.954 178.561 176.600 0.013 0.000 1.024 534 E CA 1.177 57.613 56.400 0.060 0.000 0.861 534 E CB -0.127 29.642 29.700 0.115 0.000 0.788 534 E HN 0.505 nan 8.360 nan 0.000 0.521 535 S N -0.645 114.911 115.700 -0.240 0.000 2.517 535 S HA 0.056 4.521 4.470 -0.008 0.000 0.214 535 S C 0.913 175.414 174.600 -0.165 0.000 0.991 535 S CA -0.301 57.676 58.200 -0.371 0.000 0.906 535 S CB -0.058 62.645 63.200 -0.828 0.000 0.789 535 S HN 0.021 nan 8.310 nan 0.000 0.513 536 F N 1.834 121.768 119.950 -0.027 0.000 2.708 536 F HA 0.638 5.160 4.527 -0.008 0.000 0.300 536 F C 1.667 177.505 175.800 0.064 0.000 1.118 536 F CA -0.987 57.001 58.000 -0.019 0.000 1.307 536 F CB 0.295 39.239 39.000 -0.093 0.000 0.986 536 F HN 0.375 nan 8.300 nan 0.000 0.522 537 G N -0.953 107.959 108.800 0.187 0.000 2.336 537 G HA2 0.267 4.222 3.960 -0.008 0.000 0.194 537 G HA3 0.267 4.222 3.960 -0.008 0.000 0.194 537 G C 0.470 175.430 174.900 0.100 0.000 0.999 537 G CA -0.045 45.140 45.100 0.141 0.000 0.669 537 G HN 1.068 nan 8.290 nan 0.000 0.482 538 G N -0.564 108.294 108.800 0.097 0.000 2.539 538 G HA2 0.333 4.288 3.960 -0.008 0.000 0.686 538 G HA3 0.333 4.288 3.960 -0.008 0.000 0.686 538 G C -0.982 173.919 174.900 0.002 0.000 1.258 538 G CA -0.046 45.071 45.100 0.027 0.000 0.846 538 G HN 0.874 nan 8.290 nan 0.000 0.647 539 N N 0.394 119.062 118.700 -0.053 0.000 2.492 539 N HA 0.442 5.177 4.740 -0.008 0.000 0.289 539 N C 0.429 175.811 175.510 -0.214 0.000 1.133 539 N CA -0.494 52.472 53.050 -0.139 0.000 0.961 539 N CB 1.183 39.610 38.487 -0.101 0.000 1.186 539 N HN 0.666 nan 8.380 nan 0.000 0.493 540 K N 0.311 120.559 120.400 -0.253 0.000 2.469 540 K HA 0.034 4.349 4.320 -0.008 0.000 0.274 540 K C 0.996 177.379 176.600 -0.362 0.000 0.983 540 K CA -0.259 55.799 56.287 -0.381 0.000 0.974 540 K CB 0.618 32.779 32.500 -0.564 0.000 0.913 540 K HN 0.203 nan 8.250 nan 0.000 0.493 541 V N 2.367 121.985 119.914 -0.493 0.000 2.392 541 V HA -0.272 3.843 4.120 -0.008 0.000 0.249 541 V C 1.660 177.681 176.094 -0.122 0.000 1.059 541 V CA 1.692 63.751 62.300 -0.401 0.000 1.051 541 V CB -0.833 30.724 31.823 -0.443 0.000 0.658 541 V HN 0.752 nan 8.190 nan 0.000 0.455 542 Y N -1.038 119.251 120.300 -0.019 0.000 2.529 542 Y HA 0.169 4.714 4.550 -0.008 0.000 0.290 542 Y C 2.072 177.993 175.900 0.035 0.000 1.177 542 Y CA -0.050 58.057 58.100 0.012 0.000 1.305 542 Y CB -1.750 36.728 38.460 0.030 0.000 1.047 542 Y HN 0.354 nan 8.280 nan 0.000 0.522 543 H N 1.405 120.618 119.070 0.239 0.000 2.319 543 H HA -0.140 4.412 4.556 -0.008 0.000 0.297 543 H C 1.373 176.716 175.328 0.024 0.000 1.097 543 H CA 2.618 58.786 56.048 0.200 0.000 1.285 543 H CB -0.333 29.523 29.762 0.157 0.000 1.368 543 H HN 0.335 nan 8.280 nan 0.000 0.495 544 T N -0.882 113.632 114.554 -0.067 0.000 3.160 544 T HA -0.062 4.283 4.350 -0.008 0.000 0.257 544 T C 1.573 176.147 174.700 -0.210 0.000 1.147 544 T CA 1.149 63.084 62.100 -0.274 0.000 1.064 544 T CB -0.318 68.389 68.868 -0.267 0.000 0.949 544 T HN 0.664 nan 8.240 nan 0.000 0.526 545 T N -1.214 113.272 114.554 -0.114 0.000 3.107 545 T HA 0.309 4.654 4.350 -0.008 0.000 0.249 545 T C 1.587 176.195 174.700 -0.153 0.000 1.096 545 T CA 0.030 62.060 62.100 -0.116 0.000 1.012 545 T CB -0.301 68.523 68.868 -0.073 0.000 0.977 545 T HN 0.369 nan 8.240 nan 0.000 0.527 546 I N -0.343 120.079 120.570 -0.247 0.000 3.565 546 I HA 0.238 4.403 4.170 -0.008 0.000 0.287 546 I C 2.134 178.007 176.117 -0.405 0.000 1.193 546 I CA 0.014 61.079 61.300 -0.392 0.000 1.402 546 I CB 0.035 37.665 38.000 -0.616 0.000 1.284 546 I HN 0.108 nan 8.210 nan 0.000 0.454 547 L N 1.628 122.582 121.223 -0.449 0.000 2.081 547 L HA -0.178 4.157 4.340 -0.008 0.000 0.212 547 L C -0.533 176.161 176.870 -0.293 0.000 1.080 547 L CA 1.877 56.491 54.840 -0.376 0.000 0.754 547 L CB -1.827 39.976 42.059 -0.426 0.000 0.893 547 L HN 0.211 nan 8.230 nan 0.000 0.433 548 P HA -0.126 nan 4.420 nan 0.000 0.223 548 P C 1.216 178.219 177.300 -0.496 0.000 1.151 548 P CA 1.284 64.146 63.100 -0.396 0.000 0.787 548 P CB 0.009 31.422 31.700 -0.478 0.000 0.788 549 F N -0.894 118.843 119.950 -0.354 0.000 2.743 549 F HA 0.018 4.540 4.527 -0.008 0.000 0.297 549 F C 1.976 177.587 175.800 -0.315 0.000 1.131 549 F CA 1.174 58.955 58.000 -0.366 0.000 1.426 549 F CB -0.745 37.971 39.000 -0.473 0.000 1.116 549 F HN 0.019 nan 8.300 nan 0.000 0.583 550 T N -3.063 111.403 114.554 -0.146 0.000 3.364 550 T HA 0.145 4.490 4.350 -0.008 0.000 0.179 550 T C 1.830 176.448 174.700 -0.137 0.000 0.939 550 T CA 0.034 62.053 62.100 -0.135 0.000 1.094 550 T CB -0.356 68.465 68.868 -0.079 0.000 1.532 550 T HN -0.147 nan 8.240 nan 0.000 0.346 551 R N 1.552 122.021 120.500 -0.053 0.000 2.113 551 R HA 0.074 4.409 4.340 -0.008 0.000 0.244 551 R C 2.260 178.543 176.300 -0.029 0.000 1.142 551 R CA 1.777 57.870 56.100 -0.012 0.000 0.953 551 R CB -1.651 28.675 30.300 0.044 0.000 0.860 551 R HN 0.627 nan 8.270 nan 0.000 0.438 552 L N 0.390 121.574 121.223 -0.066 0.000 2.465 552 L HA 0.049 4.384 4.340 -0.008 0.000 0.224 552 L C 0.212 177.082 176.870 -0.001 0.000 1.145 552 L CA -0.037 54.791 54.840 -0.020 0.000 0.834 552 L CB -0.133 41.898 42.059 -0.047 0.000 0.944 552 L HN -0.056 nan 8.230 nan 0.000 0.451 553 V N 1.307 121.188 119.914 -0.055 0.000 2.403 553 V HA 0.283 4.398 4.120 -0.008 0.000 0.265 553 V C 1.181 177.360 176.094 0.141 0.000 1.034 553 V CA 0.978 63.271 62.300 -0.011 0.000 1.036 553 V CB 0.067 31.841 31.823 -0.083 0.000 1.032 553 V HN 0.612 nan 8.190 nan 0.000 0.478 554 G N 3.262 112.146 108.800 0.141 0.000 2.255 554 G HA2 0.215 4.170 3.960 -0.008 0.000 0.196 554 G HA3 0.215 4.170 3.960 -0.008 0.000 0.196 554 G C 0.413 175.410 174.900 0.161 0.000 0.998 554 G CA -0.295 44.903 45.100 0.163 0.000 0.656 554 G HN 1.874 nan 8.290 nan 0.000 0.490 555 G N -0.693 108.213 108.800 0.177 0.000 2.347 555 G HA2 0.588 4.543 3.960 -0.008 0.000 0.303 555 G HA3 0.588 4.543 3.960 -0.008 0.000 0.303 555 G C -3.288 171.747 174.900 0.225 0.000 1.481 555 G CA 0.159 45.406 45.100 0.244 0.000 0.914 555 G HN 0.548 nan 8.290 nan 0.000 0.638 556 P HA 0.427 nan 4.420 nan 0.000 0.274 556 P C -0.388 176.945 177.300 0.054 0.000 1.246 556 P CA -0.309 62.865 63.100 0.124 0.000 0.795 556 P CB 1.200 32.885 31.700 -0.025 0.000 1.006 557 M N 1.278 120.884 119.600 0.011 0.000 2.456 557 M HA 0.269 4.744 4.480 -0.008 0.000 0.324 557 M C -0.643 175.674 176.300 0.029 0.000 1.124 557 M CA -0.683 54.636 55.300 0.031 0.000 0.959 557 M CB 1.437 34.074 32.600 0.062 0.000 1.692 557 M HN 0.100 nan 8.290 nan 0.000 0.444 558 D N 2.759 123.185 120.400 0.044 0.000 2.517 558 D HA 0.033 4.668 4.640 -0.008 0.000 0.220 558 D C 0.045 176.402 176.300 0.095 0.000 1.158 558 D CA 0.237 54.288 54.000 0.085 0.000 0.992 558 D CB 0.007 40.910 40.800 0.171 0.000 1.058 558 D HN 0.563 nan 8.370 nan 0.000 0.516 559 Y N 2.983 123.266 120.300 -0.029 0.000 2.519 559 Y HA 0.010 4.555 4.550 -0.009 0.000 0.287 559 Y C 1.104 177.001 175.900 -0.004 0.000 1.128 559 Y CA 1.347 59.442 58.100 -0.008 0.000 1.282 559 Y CB -0.156 38.277 38.460 -0.045 0.000 1.027 559 Y HN 0.437 nan 8.280 nan 0.000 0.551 560 T N -0.412 114.088 114.554 -0.090 0.000 3.704 560 T HA -0.139 4.206 4.350 -0.008 0.000 0.388 560 T C -2.378 172.228 174.700 -0.157 0.000 0.763 560 T CA 0.191 62.174 62.100 -0.195 0.000 2.005 560 T CB -2.127 66.521 68.868 -0.367 0.000 1.752 560 T HN 0.354 nan 8.240 nan 0.000 0.747 561 P HA 0.545 nan 4.420 nan 0.000 0.286 561 P C 1.266 178.595 177.300 0.048 0.000 1.293 561 P CA 1.048 64.123 63.100 -0.042 0.000 0.770 561 P CB 0.033 31.602 31.700 -0.218 0.000 1.206 562 G N -1.230 107.675 108.800 0.175 0.000 2.141 562 G HA2 -0.128 3.827 3.960 -0.008 0.000 0.195 562 G HA3 -0.128 3.827 3.960 -0.008 0.000 0.195 562 G C -0.149 174.814 174.900 0.104 0.000 1.012 562 G CA -0.546 44.741 45.100 0.312 0.000 0.696 562 G HN 0.386 nan 8.290 nan 0.000 0.508 563 I N 0.977 121.555 120.570 0.013 0.000 2.396 563 I HA 0.390 4.555 4.170 -0.008 0.000 0.289 563 I C 1.055 177.298 176.117 0.210 0.000 1.056 563 I CA -0.571 60.652 61.300 -0.129 0.000 1.365 563 I CB 0.372 38.209 38.000 -0.271 0.000 1.407 563 I HN -0.046 nan 8.210 nan 0.000 0.509 564 F N 3.095 122.965 119.950 -0.134 0.000 2.437 564 F HA 0.105 4.627 4.527 -0.009 0.000 0.288 564 F C 1.426 177.157 175.800 -0.116 0.000 1.085 564 F CA 0.178 58.093 58.000 -0.140 0.000 1.430 564 F CB -0.181 38.754 39.000 -0.109 0.000 1.120 564 F HN 0.373 nan 8.300 nan 0.000 0.556 565 E N 0.900 121.206 120.200 0.176 0.000 1.963 565 E HA 0.124 4.469 4.350 -0.008 0.000 0.274 565 E C 0.867 177.587 176.600 0.201 0.000 1.061 565 E CA -0.008 56.514 56.400 0.204 0.000 0.847 565 E CB 0.337 30.168 29.700 0.218 0.000 1.083 565 E HN 0.246 nan 8.360 nan 0.000 0.402 566 T N 0.726 115.390 114.554 0.183 0.000 3.148 566 T HA 0.026 4.371 4.350 -0.008 0.000 0.253 566 T C 0.426 175.164 174.700 0.063 0.000 1.134 566 T CA 0.198 62.374 62.100 0.126 0.000 1.051 566 T CB -0.199 68.717 68.868 0.081 0.000 0.959 566 T HN 0.369 nan 8.240 nan 0.000 0.525 567 H N 0.558 119.719 119.070 0.150 0.000 2.761 567 H HA 0.274 4.825 4.556 -0.008 0.000 0.284 567 H C 0.646 176.040 175.328 0.110 0.000 1.105 567 H CA -0.772 55.351 56.048 0.124 0.000 1.352 567 H CB 0.910 30.729 29.762 0.095 0.000 1.423 567 H HN 0.278 nan 8.280 nan 0.000 0.464 568 C N 2.552 121.943 119.300 0.151 0.000 2.422 568 C HA -0.148 4.307 4.460 -0.008 0.000 0.286 568 C C 2.291 177.294 174.990 0.021 0.000 1.412 568 C CA 0.842 59.893 59.018 0.055 0.000 1.786 568 C CB -1.042 26.665 27.740 -0.056 0.000 1.835 568 C HN 0.809 nan 8.230 nan 0.000 0.533 569 N N 1.454 120.201 118.700 0.078 0.000 2.453 569 N HA -0.120 4.615 4.740 -0.008 0.000 0.183 569 N C 1.198 176.725 175.510 0.029 0.000 1.041 569 N CA 1.032 54.107 53.050 0.042 0.000 0.900 569 N CB -0.616 37.906 38.487 0.059 0.000 0.961 569 N HN 0.482 nan 8.380 nan 0.000 0.443 570 K N -0.602 119.834 120.400 0.059 0.000 2.288 570 K HA 0.122 4.437 4.320 -0.008 0.000 0.201 570 K C 1.507 178.111 176.600 0.006 0.000 1.048 570 K CA 0.670 56.980 56.287 0.039 0.000 0.956 570 K CB -0.010 32.535 32.500 0.075 0.000 0.746 570 K HN 0.207 nan 8.250 nan 0.000 0.461 571 M N 0.398 119.987 119.600 -0.018 0.000 2.216 571 M HA -0.010 4.465 4.480 -0.008 0.000 0.264 571 M C 0.521 176.754 176.300 -0.111 0.000 1.080 571 M CA 0.984 56.232 55.300 -0.086 0.000 1.153 571 M CB -0.614 31.873 32.600 -0.188 0.000 1.356 571 M HN -0.010 nan 8.290 nan 0.000 0.432 572 N N 0.711 119.346 118.700 -0.108 0.000 2.558 572 N HA 0.226 4.961 4.740 -0.008 0.000 0.285 572 N C -2.373 173.100 175.510 -0.062 0.000 1.112 572 N CA -1.726 51.263 53.050 -0.102 0.000 0.857 572 N CB 1.851 40.251 38.487 -0.144 0.000 1.376 572 N HN -0.166 nan 8.380 nan 0.000 0.526 573 P HA -0.059 nan 4.420 nan 0.000 0.225 573 P C 0.651 177.940 177.300 -0.019 0.000 1.148 573 P CA 0.695 63.781 63.100 -0.023 0.000 0.779 573 P CB 0.298 31.985 31.700 -0.022 0.000 0.780 574 A N -0.869 121.934 122.820 -0.029 0.000 2.208 574 A HA -0.007 4.308 4.320 -0.008 0.000 0.209 574 A C 1.167 178.741 177.584 -0.017 0.000 1.161 574 A CA 0.176 52.200 52.037 -0.022 0.000 0.782 574 A CB -0.829 18.154 19.000 -0.028 0.000 0.816 574 A HN 0.132 nan 8.150 nan 0.000 0.477 575 N N 1.096 119.780 118.700 -0.026 0.000 2.457 575 N HA 0.103 4.838 4.740 -0.008 0.000 0.250 575 N C -0.177 175.338 175.510 0.009 0.000 0.982 575 N CA -0.260 52.777 53.050 -0.021 0.000 0.941 575 N CB 0.384 38.829 38.487 -0.071 0.000 1.120 575 N HN 0.498 nan 8.380 nan 0.000 0.505 576 N N 1.206 119.925 118.700 0.032 0.000 2.251 576 N HA 0.030 4.765 4.740 -0.008 0.000 0.217 576 N C -0.175 175.379 175.510 0.074 0.000 1.124 576 N CA -0.631 52.456 53.050 0.061 0.000 0.843 576 N CB 0.391 38.914 38.487 0.061 0.000 1.024 576 N HN 0.152 nan 8.380 nan 0.000 0.501 577 S N 0.562 116.295 115.700 0.056 0.000 2.576 577 S HA 0.013 4.478 4.470 -0.008 0.000 0.276 577 S C -0.470 174.166 174.600 0.060 0.000 1.339 577 S CA -0.420 57.817 58.200 0.062 0.000 1.039 577 S CB 0.910 64.136 63.200 0.043 0.000 0.902 577 S HN 0.517 nan 8.310 nan 0.000 0.516 578 Q N 3.337 123.176 119.800 0.066 0.000 2.304 578 Q HA 0.460 4.795 4.340 -0.008 0.000 0.270 578 Q C -1.447 174.599 176.000 0.077 0.000 1.035 578 Q CA -0.811 55.007 55.803 0.024 0.000 0.781 578 Q CB 1.522 30.260 28.738 0.001 0.000 1.261 578 Q HN 0.551 nan 8.270 nan 0.000 0.444 579 V N 4.026 123.986 119.914 0.077 0.000 2.540 579 V HA 0.043 4.158 4.120 -0.008 0.000 0.297 579 V C 0.453 176.594 176.094 0.078 0.000 1.024 579 V CA 0.201 62.551 62.300 0.083 0.000 1.105 579 V CB 0.517 32.401 31.823 0.102 0.000 0.938 579 V HN 0.687 nan 8.190 nan 0.000 0.482 580 R N 3.175 123.625 120.500 -0.084 0.000 4.164 580 R HA 0.377 4.712 4.340 -0.008 0.000 0.195 580 R C 0.070 176.276 176.300 -0.157 0.000 1.712 580 R CA 0.281 56.147 56.100 -0.390 0.000 1.457 580 R CB -0.099 29.732 30.300 -0.783 0.000 1.387 580 R HN 0.756 nan 8.270 nan 0.000 0.785 581 S N -1.076 114.697 115.700 0.122 0.000 2.565 581 S HA 0.451 4.916 4.470 -0.008 0.000 0.269 581 S C -0.512 174.218 174.600 0.217 0.000 1.153 581 S CA -0.726 57.564 58.200 0.150 0.000 0.835 581 S CB 1.009 64.275 63.200 0.111 0.000 1.122 581 S HN 0.417 nan 8.310 nan 0.000 0.462 582 T N 0.957 115.620 114.554 0.182 0.000 2.847 582 T HA 0.510 4.855 4.350 -0.008 0.000 0.279 582 T C 1.700 176.442 174.700 0.070 0.000 0.984 582 T CA -0.689 61.491 62.100 0.132 0.000 0.988 582 T CB 0.305 69.252 68.868 0.132 0.000 1.040 582 T HN 0.533 nan 8.240 nan 0.000 0.528 583 I N 0.947 121.511 120.570 -0.010 0.000 2.226 583 I HA -0.121 4.044 4.170 -0.008 0.000 0.245 583 I C 2.955 179.009 176.117 -0.105 0.000 1.100 583 I CA 1.554 62.759 61.300 -0.157 0.000 1.374 583 I CB -0.749 36.947 38.000 -0.507 0.000 1.057 583 I HN 0.882 nan 8.210 nan 0.000 0.413 584 A N 0.425 123.224 122.820 -0.034 0.000 1.969 584 A HA -0.203 4.113 4.320 -0.008 0.000 0.218 584 A C 2.440 180.036 177.584 0.020 0.000 1.169 584 A CA 1.159 53.198 52.037 0.002 0.000 0.635 584 A CB -0.516 18.542 19.000 0.097 0.000 0.810 584 A HN 0.268 nan 8.150 nan 0.000 0.445 585 R N -0.528 119.998 120.500 0.044 0.000 2.092 585 R HA -0.115 4.220 4.340 -0.008 0.000 0.231 585 R C 1.989 178.330 176.300 0.067 0.000 1.119 585 R CA 1.385 57.505 56.100 0.035 0.000 0.970 585 R CB -0.300 30.029 30.300 0.048 0.000 0.864 585 R HN 0.542 nan 8.270 nan 0.000 0.440 586 Q N 0.625 120.499 119.800 0.123 0.000 2.135 586 Q HA -0.142 4.193 4.340 -0.008 0.000 0.204 586 Q C 2.305 178.491 176.000 0.309 0.000 0.981 586 Q CA 1.203 57.135 55.803 0.214 0.000 0.856 586 Q CB -0.281 28.644 28.738 0.312 0.000 0.902 586 Q HN 0.403 nan 8.270 nan 0.000 0.425 587 L N -0.022 121.359 121.223 0.263 0.000 2.046 587 L HA -0.162 4.173 4.340 -0.008 0.000 0.208 587 L C 2.481 179.495 176.870 0.241 0.000 1.077 587 L CA 1.084 56.095 54.840 0.284 0.000 0.747 587 L CB -0.747 41.260 42.059 -0.087 0.000 0.896 587 L HN 0.120 nan 8.230 nan 0.000 0.432 588 A N 0.337 123.179 122.820 0.036 0.000 1.940 588 A HA -0.174 4.141 4.320 -0.008 0.000 0.219 588 A C 2.237 179.856 177.584 0.059 0.000 1.176 588 A CA 1.393 53.421 52.037 -0.015 0.000 0.631 588 A CB -0.733 18.201 19.000 -0.110 0.000 0.814 588 A HN 0.400 nan 8.150 nan 0.000 0.446 589 L N -2.023 119.222 121.223 0.035 0.000 2.187 589 L HA -0.222 4.113 4.340 -0.008 0.000 0.213 589 L C 2.284 179.073 176.870 -0.135 0.000 1.100 589 L CA 1.152 55.937 54.840 -0.093 0.000 0.765 589 L CB -0.769 41.205 42.059 -0.142 0.000 0.904 589 L HN 0.477 nan 8.230 nan 0.000 0.437 590 Y N -0.850 119.536 120.300 0.142 0.000 2.483 590 Y HA -0.169 4.377 4.550 -0.007 0.000 0.291 590 Y C 2.245 178.255 175.900 0.183 0.000 1.143 590 Y CA 0.804 59.000 58.100 0.160 0.000 1.289 590 Y CB -0.302 38.266 38.460 0.180 0.000 0.983 590 Y HN -0.039 nan 8.280 nan 0.000 0.556 591 V N -1.877 118.186 119.914 0.249 0.000 3.048 591 V HA -0.092 4.023 4.120 -0.008 0.000 0.241 591 V C 2.111 178.189 176.094 -0.027 0.000 1.129 591 V CA 1.560 63.918 62.300 0.096 0.000 1.128 591 V CB -0.326 31.563 31.823 0.111 0.000 0.849 591 V HN 0.454 nan 8.190 nan 0.000 0.475 592 T N -2.871 111.657 114.554 -0.044 0.000 3.081 592 T HA 0.145 4.490 4.350 -0.008 0.000 0.255 592 T C 0.820 175.445 174.700 -0.125 0.000 1.113 592 T CA 0.433 62.470 62.100 -0.104 0.000 1.082 592 T CB -0.062 68.726 68.868 -0.134 0.000 0.939 592 T HN 0.122 nan 8.240 nan 0.000 0.506 593 M N 2.535 122.064 119.600 -0.118 0.000 2.480 593 M HA 0.338 4.813 4.480 -0.008 0.000 0.320 593 M C -0.897 175.371 176.300 -0.054 0.000 1.141 593 M CA -1.583 53.632 55.300 -0.142 0.000 1.102 593 M CB -0.064 32.390 32.600 -0.244 0.000 1.249 593 M HN 0.318 nan 8.290 nan 0.000 0.446 594 Y N 2.073 122.339 120.300 -0.057 0.000 2.717 594 Y HA 0.216 4.761 4.550 -0.009 0.000 0.330 594 Y C 0.041 175.980 175.900 0.065 0.000 1.217 594 Y CA 0.841 58.961 58.100 0.034 0.000 1.506 594 Y CB 0.454 38.935 38.460 0.035 0.000 1.268 594 Y HN 0.680 nan 8.280 nan 0.000 0.561 595 S N 6.847 121.903 115.700 -1.073 0.000 2.556 595 S HA 0.333 4.798 4.470 -0.008 0.000 0.280 595 S C -2.583 171.597 174.600 -0.701 0.000 1.141 595 S CA -0.908 56.739 58.200 -0.922 0.000 0.883 595 S CB 1.706 64.684 63.200 -0.371 0.000 1.103 595 S HN 0.528 nan 8.310 nan 0.000 0.453 596 P HA 0.195 nan 4.420 nan 0.000 0.245 596 P C -0.070 177.006 177.300 -0.374 0.000 1.212 596 P CA 0.135 62.943 63.100 -0.487 0.000 0.774 596 P CB -0.033 31.153 31.700 -0.856 0.000 0.999 597 L N 0.711 121.754 121.223 -0.299 0.000 2.377 597 L HA 0.454 4.789 4.340 -0.008 0.000 0.270 597 L C -1.047 175.847 176.870 0.039 0.000 0.991 597 L CA -0.248 54.523 54.840 -0.114 0.000 0.851 597 L CB 1.471 43.442 42.059 -0.147 0.000 1.218 597 L HN -0.258 nan 8.230 nan 0.000 0.420 598 Q N 5.901 125.795 119.800 0.156 0.000 2.309 598 Q HA 0.384 4.719 4.340 -0.008 0.000 0.270 598 Q C -1.005 175.074 176.000 0.132 0.000 1.023 598 Q CA -0.296 55.594 55.803 0.145 0.000 0.758 598 Q CB 2.714 31.559 28.738 0.178 0.000 1.247 598 Q HN 0.749 nan 8.270 nan 0.000 0.455 599 M N 1.420 120.934 119.600 -0.144 0.000 2.274 599 M HA 0.536 5.011 4.480 -0.008 0.000 0.344 599 M C -0.603 175.677 176.300 -0.034 0.000 1.161 599 M CA -0.401 54.546 55.300 -0.588 0.000 1.126 599 M CB 1.152 33.231 32.600 -0.868 0.000 1.522 599 M HN 0.680 nan 8.290 nan 0.000 0.461 600 A N 3.364 126.194 122.820 0.016 0.000 2.341 600 A HA 0.636 4.951 4.320 -0.008 0.000 0.326 600 A C 0.438 178.088 177.584 0.110 0.000 1.402 600 A CA -0.382 51.761 52.037 0.177 0.000 0.957 600 A CB 0.198 19.282 19.000 0.141 0.000 1.151 600 A HN 1.013 nan 8.150 nan 0.000 0.533 601 A N 1.920 124.776 122.820 0.060 0.000 2.123 601 A HA 0.119 4.434 4.320 -0.008 0.000 0.214 601 A C 0.975 178.468 177.584 -0.152 0.000 1.152 601 A CA 0.513 52.538 52.037 -0.020 0.000 0.728 601 A CB -0.112 18.855 19.000 -0.055 0.000 0.814 601 A HN 0.694 nan 8.150 nan 0.000 0.464 602 D N 0.075 120.287 120.400 -0.314 0.000 2.384 602 D HA 0.312 4.947 4.640 -0.008 0.000 0.244 602 D C 0.508 176.538 176.300 -0.451 0.000 1.251 602 D CA -0.261 53.342 54.000 -0.663 0.000 0.961 602 D CB 0.561 40.688 40.800 -1.122 0.000 1.116 602 D HN 0.397 nan 8.370 nan 0.000 0.484 603 I N -1.939 118.408 120.570 -0.371 0.000 2.662 603 I HA 0.253 4.418 4.170 -0.008 0.000 0.291 603 I C -1.880 173.872 176.117 -0.609 0.000 1.046 603 I CA -1.611 59.494 61.300 -0.325 0.000 1.361 603 I CB 0.904 38.817 38.000 -0.145 0.000 1.429 603 I HN 0.100 nan 8.210 nan 0.000 0.558 604 P HA -0.189 nan 4.420 nan 0.000 0.216 604 P C 1.031 177.909 177.300 -0.703 0.000 1.153 604 P CA 1.737 64.108 63.100 -1.216 0.000 0.858 604 P CB 0.084 30.921 31.700 -1.438 0.000 0.789 605 E N -1.169 118.760 120.200 -0.451 0.000 2.204 605 E HA -0.163 4.182 4.350 -0.008 0.000 0.195 605 E C 1.674 178.165 176.600 -0.182 0.000 0.990 605 E CA 0.788 57.041 56.400 -0.244 0.000 0.821 605 E CB -0.498 29.099 29.700 -0.171 0.000 0.750 605 E HN 0.292 nan 8.360 nan 0.000 0.477 606 N N -0.074 118.477 118.700 -0.248 0.000 2.250 606 N HA -0.101 4.634 4.740 -0.008 0.000 0.181 606 N C 1.381 176.876 175.510 -0.024 0.000 1.017 606 N CA 0.890 53.865 53.050 -0.124 0.000 0.866 606 N CB -0.166 38.212 38.487 -0.181 0.000 0.985 606 N HN 0.223 nan 8.380 nan 0.000 0.429 607 Y N 1.705 121.887 120.300 -0.196 0.000 2.293 607 Y HA -0.006 4.540 4.550 -0.007 0.000 0.291 607 Y C 2.090 177.937 175.900 -0.089 0.000 1.137 607 Y CA 0.593 58.525 58.100 -0.280 0.000 1.202 607 Y CB -0.372 37.508 38.460 -0.965 0.000 0.990 607 Y HN 0.161 nan 8.280 nan 0.000 0.537 608 E N -0.272 119.948 120.200 0.033 0.000 2.338 608 E HA -0.185 4.160 4.350 -0.008 0.000 0.197 608 E C 2.116 178.735 176.600 0.033 0.000 1.007 608 E CA 0.445 56.886 56.400 0.068 0.000 0.849 608 E CB -0.067 29.662 29.700 0.048 0.000 0.774 608 E HN 0.341 nan 8.360 nan 0.000 0.506 609 R N -0.198 120.285 120.500 -0.027 0.000 2.240 609 R HA -0.002 4.333 4.340 -0.008 0.000 0.203 609 R C -0.036 175.947 176.300 -0.528 0.000 1.011 609 R CA 0.607 56.522 56.100 -0.308 0.000 1.007 609 R CB 0.344 30.381 30.300 -0.438 0.000 0.911 609 R HN 0.018 nan 8.270 nan 0.000 0.468 610 F N -0.602 119.519 119.950 0.285 0.000 2.576 610 F HA 0.223 4.745 4.527 -0.009 0.000 0.365 610 F C 0.623 176.673 175.800 0.415 0.000 1.506 610 F CA -0.628 57.583 58.000 0.353 0.000 1.113 610 F CB 0.991 40.181 39.000 0.316 0.000 1.293 610 F HN -0.092 nan 8.300 nan 0.000 0.540 611 M N 1.241 121.094 119.600 0.421 0.000 2.296 611 M HA -0.142 4.333 4.480 -0.008 0.000 0.265 611 M C 1.961 178.520 176.300 0.431 0.000 1.064 611 M CA 1.903 57.448 55.300 0.408 0.000 1.109 611 M CB -0.353 32.410 32.600 0.271 0.000 1.396 611 M HN 0.340 nan 8.290 nan 0.000 0.430 612 D N -0.296 120.348 120.400 0.406 0.000 2.117 612 D HA -0.099 4.536 4.640 -0.008 0.000 0.198 612 D C 1.803 178.382 176.300 0.466 0.000 0.982 612 D CA 1.643 55.880 54.000 0.395 0.000 0.828 612 D CB -1.046 39.973 40.800 0.364 0.000 0.967 612 D HN 0.396 nan 8.370 nan 0.000 0.464 613 A N -0.050 123.013 122.820 0.405 0.000 1.969 613 A HA -0.030 4.285 4.320 -0.008 0.000 0.218 613 A C 1.993 179.800 177.584 0.373 0.000 1.169 613 A CA 0.818 52.980 52.037 0.209 0.000 0.635 613 A CB -1.183 17.505 19.000 -0.520 0.000 0.810 613 A HN 0.218 nan 8.150 nan 0.000 0.445 614 F N 0.845 121.036 119.950 0.401 0.000 2.307 614 F HA -0.188 4.334 4.527 -0.008 0.000 0.301 614 F C 2.206 178.039 175.800 0.056 0.000 1.076 614 F CA 1.816 59.967 58.000 0.252 0.000 1.383 614 F CB -0.362 38.740 39.000 0.170 0.000 1.055 614 F HN 0.346 nan 8.300 nan 0.000 0.526 615 Q N -0.342 119.535 119.800 0.129 0.000 2.181 615 Q HA -0.252 4.083 4.340 -0.008 0.000 0.205 615 Q C 2.056 177.967 176.000 -0.148 0.000 0.980 615 Q CA 1.931 57.742 55.803 0.012 0.000 0.862 615 Q CB -0.864 28.019 28.738 0.240 0.000 0.905 615 Q HN 0.488 nan 8.270 nan 0.000 0.429 616 F N -0.184 119.528 119.950 -0.397 0.000 2.134 616 F HA -0.097 4.425 4.527 -0.008 0.000 0.299 616 F C 1.607 177.106 175.800 -0.502 0.000 1.097 616 F CA 1.294 58.966 58.000 -0.546 0.000 1.264 616 F CB -0.092 38.314 39.000 -0.990 0.000 1.001 616 F HN 0.101 nan 8.300 nan 0.000 0.479 617 I N 0.096 120.291 120.570 -0.625 0.000 2.315 617 I HA -0.300 3.865 4.170 -0.008 0.000 0.248 617 I C 2.230 177.747 176.117 -1.001 0.000 1.117 617 I CA 1.366 62.083 61.300 -0.971 0.000 1.404 617 I CB -0.551 36.858 38.000 -0.986 0.000 1.071 617 I HN 0.100 nan 8.210 nan 0.000 0.419 618 K N 0.582 120.406 120.400 -0.961 0.000 2.057 618 K HA -0.174 4.141 4.320 -0.008 0.000 0.207 618 K C 1.598 177.834 176.600 -0.606 0.000 1.049 618 K CA 1.504 57.316 56.287 -0.791 0.000 0.931 618 K CB -0.117 32.054 32.500 -0.548 0.000 0.714 618 K HN 0.259 nan 8.250 nan 0.000 0.440 619 D N 0.416 120.504 120.400 -0.521 0.000 2.194 619 D HA -0.053 4.582 4.640 -0.008 0.000 0.204 619 D C 0.523 176.475 176.300 -0.579 0.000 0.964 619 D CA 0.298 54.078 54.000 -0.367 0.000 0.846 619 D CB -0.140 40.592 40.800 -0.113 0.000 0.962 619 D HN -0.105 nan 8.370 nan 0.000 0.490 620 V N 0.948 120.319 119.914 -0.905 0.000 2.763 620 V HA 0.273 4.388 4.120 -0.008 0.000 0.306 620 V C 0.365 175.941 176.094 -0.863 0.000 1.059 620 V CA -0.417 61.182 62.300 -1.168 0.000 1.138 620 V CB 0.730 31.936 31.823 -1.029 0.000 0.940 620 V HN 0.183 nan 8.190 nan 0.000 0.489 621 A N 5.918 128.149 122.820 -0.981 0.000 2.280 621 A HA 0.579 4.894 4.320 -0.008 0.000 0.268 621 A C 0.593 177.721 177.584 -0.760 0.000 1.111 621 A CA -0.276 51.255 52.037 -0.843 0.000 0.814 621 A CB 0.487 18.878 19.000 -1.015 0.000 1.093 621 A HN 0.951 nan 8.150 nan 0.000 0.498 622 L N -1.115 119.655 121.223 -0.755 0.000 2.817 622 L HA 0.318 4.653 4.340 -0.008 0.000 0.248 622 L C -0.260 176.213 176.870 -0.663 0.000 1.133 622 L CA 0.227 54.767 54.840 -0.501 0.000 0.935 622 L CB 0.299 42.160 42.059 -0.329 0.000 1.266 622 L HN 0.669 nan 8.230 nan 0.000 0.535 623 D N -1.038 118.651 120.400 -1.185 0.000 2.859 623 D HA 0.409 5.044 4.640 -0.008 0.000 0.223 623 D C -1.969 173.740 176.300 -0.985 0.000 1.218 623 D CA -0.177 53.353 54.000 -0.782 0.000 0.850 623 D CB 1.670 42.284 40.800 -0.310 0.000 1.656 623 D HN -0.140 nan 8.370 nan 0.000 0.484 624 W N 1.721 123.019 121.300 -0.003 0.000 3.022 624 W HA 0.356 5.011 4.660 -0.009 0.000 0.335 624 W C 0.518 176.961 176.519 -0.127 0.000 1.133 624 W CA -0.605 56.687 57.345 -0.088 0.000 1.219 624 W CB 1.668 31.066 29.460 -0.104 0.000 1.409 624 W HN 0.178 nan 8.180 nan 0.000 0.507 625 D N 0.866 121.304 120.400 0.063 0.000 2.271 625 D HA 0.028 4.663 4.640 -0.008 0.000 0.206 625 D C -0.096 176.165 176.300 -0.065 0.000 0.967 625 D CA 1.157 55.137 54.000 -0.033 0.000 0.867 625 D CB 0.647 41.403 40.800 -0.073 0.000 0.960 625 D HN 0.484 nan 8.370 nan 0.000 0.509 626 E N -1.034 119.103 120.200 -0.106 0.000 2.390 626 E HA 0.439 4.784 4.350 -0.008 0.000 0.277 626 E C -1.097 175.374 176.600 -0.215 0.000 0.939 626 E CA -0.568 55.745 56.400 -0.144 0.000 0.769 626 E CB 2.491 32.117 29.700 -0.124 0.000 1.251 626 E HN -0.260 nan 8.360 nan 0.000 0.450 627 T N 1.698 116.105 114.554 -0.245 0.000 2.921 627 T HA 0.434 4.779 4.350 -0.008 0.000 0.297 627 T C -1.082 173.339 174.700 -0.464 0.000 1.013 627 T CA -0.869 60.969 62.100 -0.437 0.000 0.990 627 T CB 0.840 69.325 68.868 -0.638 0.000 1.023 627 T HN 0.242 nan 8.240 nan 0.000 0.447 628 N N 1.977 120.385 118.700 -0.487 0.000 2.443 628 N HA 0.352 5.087 4.740 -0.008 0.000 0.269 628 N C -1.441 173.736 175.510 -0.555 0.000 0.985 628 N CA -0.575 52.207 53.050 -0.446 0.000 0.921 628 N CB 0.862 39.110 38.487 -0.398 0.000 1.195 628 N HN 0.510 nan 8.380 nan 0.000 0.492 629 Y N 2.299 122.492 120.300 -0.178 0.000 2.556 629 Y HA 0.194 4.740 4.550 -0.007 0.000 0.352 629 Y C 1.639 177.456 175.900 -0.138 0.000 1.006 629 Y CA -0.359 57.635 58.100 -0.177 0.000 1.277 629 Y CB 0.510 38.860 38.460 -0.184 0.000 1.136 629 Y HN 0.451 nan 8.280 nan 0.000 0.523 630 L N 1.589 122.783 121.223 -0.049 0.000 2.068 630 L HA 0.034 4.369 4.340 -0.008 0.000 0.204 630 L C 0.321 177.211 176.870 0.034 0.000 1.076 630 L CA 1.241 56.058 54.840 -0.040 0.000 0.753 630 L CB 0.041 42.056 42.059 -0.074 0.000 0.910 630 L HN 0.532 nan 8.230 nan 0.000 0.439 631 E N -1.149 119.090 120.200 0.066 0.000 2.331 631 E HA 0.696 5.041 4.350 -0.008 0.000 0.275 631 E C -1.271 175.403 176.600 0.123 0.000 0.895 631 E CA -0.544 55.945 56.400 0.149 0.000 0.753 631 E CB 2.650 32.475 29.700 0.208 0.000 1.216 631 E HN 0.085 nan 8.360 nan 0.000 0.434 632 A N 2.340 125.206 122.820 0.076 0.000 2.512 632 A HA 0.566 4.881 4.320 -0.008 0.000 0.294 632 A C -1.592 175.787 177.584 -0.343 0.000 1.054 632 A CA -0.579 51.401 52.037 -0.095 0.000 0.756 632 A CB 1.737 20.727 19.000 -0.018 0.000 1.293 632 A HN 0.511 nan 8.150 nan 0.000 0.395 633 E N 3.044 122.824 120.200 -0.699 0.000 2.294 633 E HA 0.550 4.895 4.350 -0.008 0.000 0.272 633 E C -3.014 173.144 176.600 -0.737 0.000 0.896 633 E CA -1.793 54.138 56.400 -0.782 0.000 0.802 633 E CB 2.587 31.707 29.700 -0.965 0.000 1.267 633 E HN 0.357 nan 8.360 nan 0.000 0.406 634 P HA 0.182 nan 4.420 nan 0.000 0.267 634 P C 0.695 177.610 177.300 -0.642 0.000 1.205 634 P CA 1.099 63.489 63.100 -1.184 0.000 0.765 634 P CB 0.989 31.415 31.700 -2.124 0.000 0.828 635 G N 2.880 111.421 108.800 -0.431 0.000 2.176 635 G HA2 -0.257 3.698 3.960 -0.008 0.000 0.253 635 G HA3 -0.257 3.698 3.960 -0.008 0.000 0.253 635 G C 0.619 175.473 174.900 -0.077 0.000 0.979 635 G CA 0.415 45.379 45.100 -0.226 0.000 0.641 635 G HN 0.567 nan 8.290 nan 0.000 0.530 636 E N -1.898 118.213 120.200 -0.148 0.000 2.905 636 E HA 0.387 4.732 4.350 -0.008 0.000 0.197 636 E C 0.326 176.934 176.600 0.012 0.000 1.016 636 E CA 0.642 57.021 56.400 -0.035 0.000 1.307 636 E CB 0.803 30.462 29.700 -0.069 0.000 1.255 636 E HN 0.886 nan 8.360 nan 0.000 0.527 637 Y N -0.754 119.456 120.300 -0.149 0.000 2.604 637 Y HA 0.623 5.168 4.550 -0.008 0.000 0.331 637 Y C -1.489 174.287 175.900 -0.206 0.000 1.158 637 Y CA -1.237 56.716 58.100 -0.246 0.000 1.056 637 Y CB 1.029 39.129 38.460 -0.599 0.000 1.330 637 Y HN -0.170 nan 8.280 nan 0.000 0.457 638 I N 2.432 122.980 120.570 -0.038 0.000 2.571 638 I HA 0.506 4.671 4.170 -0.008 0.000 0.289 638 I C -1.215 174.863 176.117 -0.066 0.000 1.115 638 I CA -0.704 60.557 61.300 -0.065 0.000 1.045 638 I CB 2.749 40.667 38.000 -0.138 0.000 1.238 638 I HN 0.797 nan 8.210 nan 0.000 0.424 639 T N 6.813 121.350 114.554 -0.028 0.000 2.841 639 T HA 0.685 5.030 4.350 -0.008 0.000 0.285 639 T C -0.458 174.203 174.700 -0.066 0.000 0.991 639 T CA -0.380 61.687 62.100 -0.054 0.000 0.966 639 T CB 1.434 70.313 68.868 0.017 0.000 0.962 639 T HN 0.273 nan 8.240 nan 0.000 0.438 640 I N 2.030 122.533 120.570 -0.112 0.000 2.619 640 I HA 0.714 4.879 4.170 -0.008 0.000 0.292 640 I C -0.432 175.562 176.117 -0.206 0.000 1.100 640 I CA -1.262 59.919 61.300 -0.200 0.000 1.043 640 I CB 2.083 39.946 38.000 -0.229 0.000 1.239 640 I HN 0.683 nan 8.210 nan 0.000 0.420 641 A N 6.386 129.022 122.820 -0.308 0.000 2.331 641 A HA 0.889 5.204 4.320 -0.008 0.000 0.320 641 A C -0.651 176.825 177.584 -0.180 0.000 1.138 641 A CA -0.611 51.294 52.037 -0.220 0.000 0.790 641 A CB 1.122 19.758 19.000 -0.607 0.000 1.206 641 A HN 0.791 nan 8.150 nan 0.000 0.470 642 R N 1.191 121.631 120.500 -0.099 0.000 2.744 642 R HA 0.479 4.814 4.340 -0.008 0.000 0.279 642 R C -0.918 175.262 176.300 -0.201 0.000 0.977 642 R CA -0.839 55.031 56.100 -0.384 0.000 0.906 642 R CB 2.643 32.144 30.300 -1.331 0.000 1.197 642 R HN 0.697 nan 8.270 nan 0.000 0.463 643 K N 1.801 121.878 120.400 -0.540 0.000 2.263 643 K HA 0.406 4.721 4.320 -0.008 0.000 0.272 643 K C -0.545 176.071 176.600 0.026 0.000 1.033 643 K CA -0.311 55.500 56.287 -0.794 0.000 0.884 643 K CB 1.373 32.986 32.500 -1.478 0.000 1.107 643 K HN 0.749 nan 8.250 nan 0.000 0.460 644 A N 4.389 127.326 122.820 0.196 0.000 2.511 644 A HA 0.048 4.363 4.320 -0.008 0.000 0.242 644 A C -0.091 177.443 177.584 -0.084 0.000 1.069 644 A CA -0.082 51.993 52.037 0.064 0.000 0.763 644 A CB 0.133 19.172 19.000 0.065 0.000 1.001 644 A HN 0.866 nan 8.150 nan 0.000 0.498 645 K N 1.913 122.204 120.400 -0.181 0.000 2.511 645 K HA 0.011 4.326 4.320 -0.008 0.000 0.280 645 K C -0.503 176.035 176.600 -0.103 0.000 1.008 645 K CA 0.707 56.915 56.287 -0.131 0.000 1.050 645 K CB 0.008 32.415 32.500 -0.155 0.000 0.889 645 K HN 0.751 nan 8.250 nan 0.000 0.484 646 D N 1.317 121.673 120.400 -0.072 0.000 2.945 646 D HA -0.168 4.467 4.640 -0.008 0.000 0.225 646 D C -0.220 176.056 176.300 -0.040 0.000 1.158 646 D CA 1.783 55.751 54.000 -0.052 0.000 0.805 646 D CB -1.301 39.466 40.800 -0.055 0.000 1.098 646 D HN 0.802 nan 8.370 nan 0.000 0.426 647 T N -3.963 110.569 114.554 -0.037 0.000 2.831 647 T HA 0.510 4.855 4.350 -0.008 0.000 0.287 647 T C 0.066 174.771 174.700 0.008 0.000 1.070 647 T CA -0.789 61.307 62.100 -0.006 0.000 1.010 647 T CB 2.255 71.133 68.868 0.016 0.000 1.264 647 T HN -0.211 nan 8.240 nan 0.000 0.532 648 D N 0.658 121.096 120.400 0.063 0.000 2.424 648 D HA 0.202 4.837 4.640 -0.008 0.000 0.220 648 D C -0.723 175.737 176.300 0.267 0.000 1.150 648 D CA -0.156 53.933 54.000 0.148 0.000 0.831 648 D CB 0.356 41.241 40.800 0.141 0.000 0.981 648 D HN 0.461 nan 8.370 nan 0.000 0.500 649 D N 0.243 120.738 120.400 0.158 0.000 2.163 649 D HA 0.297 4.932 4.640 -0.008 0.000 0.248 649 D C -0.225 176.153 176.300 0.129 0.000 1.035 649 D CA -0.176 53.953 54.000 0.215 0.000 0.872 649 D CB 1.182 42.090 40.800 0.180 0.000 1.183 649 D HN -0.037 nan 8.370 nan 0.000 0.445 650 W N 0.833 122.154 121.300 0.035 0.000 2.781 650 W HA 0.464 5.118 4.660 -0.010 0.000 0.345 650 W C -0.735 175.667 176.519 -0.194 0.000 1.085 650 W CA -0.726 56.672 57.345 0.089 0.000 1.198 650 W CB 1.064 30.628 29.460 0.174 0.000 1.423 650 W HN 0.201 nan 8.180 nan 0.000 0.532 651 Y N 1.080 121.663 120.300 0.471 0.000 2.425 651 Y HA 0.654 5.199 4.550 -0.009 0.000 0.344 651 Y C -0.265 175.819 175.900 0.307 0.000 0.969 651 Y CA -1.238 57.115 58.100 0.420 0.000 1.052 651 Y CB 1.723 40.439 38.460 0.426 0.000 1.215 651 Y HN -0.020 nan 8.280 nan 0.000 0.451 652 V N 2.057 122.241 119.914 0.449 0.000 2.680 652 V HA 0.930 5.045 4.120 -0.008 0.000 0.309 652 V C -0.074 176.152 176.094 0.220 0.000 1.052 652 V CA -0.733 61.737 62.300 0.284 0.000 0.908 652 V CB 1.933 33.962 31.823 0.343 0.000 1.001 652 V HN 0.919 nan 8.190 nan 0.000 0.431 653 G N 1.040 109.879 108.800 0.065 0.000 2.620 653 G HA2 0.594 4.549 3.960 -0.008 0.000 0.301 653 G HA3 0.594 4.549 3.960 -0.008 0.000 0.301 653 G C -1.551 173.197 174.900 -0.253 0.000 1.347 653 G CA -0.530 44.525 45.100 -0.075 0.000 0.971 653 G HN 0.915 nan 8.290 nan 0.000 0.488 654 C N 0.898 119.875 119.300 -0.539 0.000 2.482 654 C HA 0.897 5.352 4.460 -0.008 0.000 0.317 654 C C 0.066 174.835 174.990 -0.368 0.000 1.197 654 C CA -0.281 58.393 59.018 -0.573 0.000 1.432 654 C CB 0.846 27.860 27.740 -1.211 0.000 2.062 654 C HN 0.906 nan 8.230 nan 0.000 0.471 655 T N 3.556 117.990 114.554 -0.201 0.000 2.863 655 T HA 0.818 5.163 4.350 -0.008 0.000 0.285 655 T C -0.473 174.196 174.700 -0.051 0.000 1.009 655 T CA 0.089 62.119 62.100 -0.116 0.000 0.989 655 T CB 1.311 70.116 68.868 -0.105 0.000 1.004 655 T HN 1.470 nan 8.240 nan 0.000 0.455 656 A N 2.758 125.579 122.820 0.002 0.000 2.469 656 A HA 0.929 5.244 4.320 -0.008 0.000 0.299 656 A C 0.515 178.154 177.584 0.092 0.000 1.098 656 A CA -0.380 51.697 52.037 0.068 0.000 0.737 656 A CB 1.401 20.460 19.000 0.098 0.000 1.312 656 A HN 1.087 nan 8.150 nan 0.000 0.414 657 G N -0.771 108.110 108.800 0.136 0.000 2.582 657 G HA2 0.417 4.372 3.960 -0.008 0.000 0.232 657 G HA3 0.417 4.372 3.960 -0.008 0.000 0.232 657 G C 0.346 175.349 174.900 0.172 0.000 1.458 657 G CA 0.212 45.410 45.100 0.164 0.000 1.062 657 G HN 0.762 nan 8.290 nan 0.000 0.566 658 E N -0.143 120.169 120.200 0.186 0.000 2.204 658 E HA -0.098 4.247 4.350 -0.008 0.000 0.194 658 E C 1.648 178.373 176.600 0.208 0.000 0.989 658 E CA 1.087 57.606 56.400 0.198 0.000 0.824 658 E CB -0.040 29.767 29.700 0.178 0.000 0.756 658 E HN 0.473 nan 8.360 nan 0.000 0.477 659 N N 0.025 118.844 118.700 0.198 0.000 2.280 659 N HA 0.135 4.870 4.740 -0.008 0.000 0.192 659 N C 0.372 176.004 175.510 0.203 0.000 1.109 659 N CA 0.163 53.329 53.050 0.193 0.000 0.855 659 N CB 1.126 39.725 38.487 0.187 0.000 0.974 659 N HN 0.149 nan 8.380 nan 0.000 0.482 660 G N 0.902 109.812 108.800 0.182 0.000 2.698 660 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.233 660 G HA3 -0.278 3.677 3.960 -0.008 0.000 0.233 660 G C -0.888 174.096 174.900 0.140 0.000 1.352 660 G CA -0.310 44.851 45.100 0.103 0.000 0.879 660 G HN 0.538 nan 8.290 nan 0.000 0.567 661 H N -1.475 117.492 119.070 -0.172 0.000 3.140 661 H HA 0.595 5.146 4.556 -0.008 0.000 0.336 661 H C -0.539 174.720 175.328 -0.114 0.000 1.142 661 H CA 0.331 56.310 56.048 -0.115 0.000 1.308 661 H CB 1.298 30.984 29.762 -0.126 0.000 1.970 661 H HN 0.717 nan 8.280 nan 0.000 0.521 662 T N 3.881 118.083 114.554 -0.587 0.000 2.749 662 T HA 0.465 4.810 4.350 -0.008 0.000 0.287 662 T C -0.465 173.853 174.700 -0.637 0.000 0.970 662 T CA -0.513 61.385 62.100 -0.337 0.000 0.980 662 T CB 0.771 69.572 68.868 -0.113 0.000 0.924 662 T HN 0.505 nan 8.240 nan 0.000 0.456 663 S N 3.091 118.643 115.700 -0.247 0.000 2.475 663 S HA 0.405 4.870 4.470 -0.008 0.000 0.298 663 S C -0.088 174.462 174.600 -0.084 0.000 1.119 663 S CA -0.991 57.149 58.200 -0.100 0.000 1.085 663 S CB 1.036 64.326 63.200 0.149 0.000 1.028 663 S HN 0.506 nan 8.310 nan 0.000 0.489 664 K N 2.841 123.198 120.400 -0.072 0.000 2.423 664 K HA 0.367 4.682 4.320 -0.008 0.000 0.234 664 K C -0.916 175.632 176.600 -0.087 0.000 1.051 664 K CA -0.190 56.055 56.287 -0.069 0.000 1.021 664 K CB 0.535 33.000 32.500 -0.057 0.000 1.474 664 K HN 0.456 nan 8.250 nan 0.000 0.474 665 L N 2.428 123.573 121.223 -0.130 0.000 2.349 665 L HA 0.323 4.658 4.340 -0.008 0.000 0.275 665 L C -0.094 176.571 176.870 -0.342 0.000 1.115 665 L CA -0.843 53.833 54.840 -0.272 0.000 0.820 665 L CB 1.145 42.949 42.059 -0.424 0.000 1.135 665 L HN 0.174 nan 8.230 nan 0.000 0.445 666 V N 3.661 123.350 119.914 -0.374 0.000 2.407 666 V HA 0.215 4.330 4.120 -0.008 0.000 0.291 666 V C -0.200 175.641 176.094 -0.422 0.000 1.018 666 V CA -0.305 61.825 62.300 -0.282 0.000 0.842 666 V CB 1.354 33.100 31.823 -0.129 0.000 0.996 666 V HN 0.473 nan 8.190 nan 0.000 0.426 667 F N 3.085 122.854 119.950 -0.301 0.000 2.913 667 F HA 0.155 4.678 4.527 -0.007 0.000 0.293 667 F C 1.553 176.900 175.800 -0.756 0.000 1.223 667 F CA -0.540 57.021 58.000 -0.731 0.000 1.393 667 F CB -0.140 38.456 39.000 -0.673 0.000 1.102 667 F HN 0.675 nan 8.300 nan 0.000 0.524 668 D N -0.687 119.505 120.400 -0.347 0.000 2.363 668 D HA -0.188 4.447 4.640 -0.008 0.000 0.226 668 D C 1.526 177.698 176.300 -0.213 0.000 1.020 668 D CA 0.234 54.102 54.000 -0.220 0.000 0.892 668 D CB -0.929 39.818 40.800 -0.089 0.000 0.900 668 D HN 0.441 nan 8.370 nan 0.000 0.531 669 F N -0.105 119.691 119.950 -0.257 0.000 2.710 669 F HA 0.276 4.798 4.527 -0.008 0.000 0.298 669 F C 0.734 176.262 175.800 -0.452 0.000 1.137 669 F CA -0.717 57.065 58.000 -0.363 0.000 1.444 669 F CB -0.660 38.000 39.000 -0.566 0.000 1.111 669 F HN -0.220 nan 8.300 nan 0.000 0.580 670 L N 1.056 121.824 121.223 -0.760 0.000 2.472 670 L HA 0.223 4.558 4.340 -0.008 0.000 0.260 670 L C 0.659 177.502 176.870 -0.046 0.000 1.209 670 L CA -0.570 53.974 54.840 -0.494 0.000 0.817 670 L CB 0.315 41.926 42.059 -0.746 0.000 1.106 670 L HN -0.030 nan 8.230 nan 0.000 0.479 671 T N 1.705 116.388 114.554 0.217 0.000 2.851 671 T HA 0.189 4.534 4.350 -0.008 0.000 0.298 671 T C -2.300 172.482 174.700 0.136 0.000 0.977 671 T CA -0.909 61.313 62.100 0.203 0.000 1.126 671 T CB 0.697 69.715 68.868 0.250 0.000 0.916 671 T HN 0.321 nan 8.240 nan 0.000 0.529 672 P HA 0.195 nan 4.420 nan 0.000 0.264 672 P C 1.075 178.400 177.300 0.040 0.000 1.193 672 P CA 0.797 63.923 63.100 0.045 0.000 0.763 672 P CB 0.275 31.994 31.700 0.031 0.000 0.810 673 G N 1.276 110.092 108.800 0.026 0.000 2.179 673 G HA2 -0.206 3.749 3.960 -0.008 0.000 0.260 673 G HA3 -0.206 3.749 3.960 -0.008 0.000 0.260 673 G C 0.140 175.032 174.900 -0.012 0.000 0.977 673 G CA -0.089 45.015 45.100 0.006 0.000 0.641 673 G HN 0.475 nan 8.290 nan 0.000 0.533 674 K N 0.611 121.009 120.400 -0.003 0.000 2.098 674 K HA 0.608 4.923 4.320 -0.008 0.000 0.258 674 K C 0.265 176.783 176.600 -0.136 0.000 0.973 674 K CA -0.408 55.808 56.287 -0.117 0.000 0.898 674 K CB 1.130 33.505 32.500 -0.209 0.000 1.057 674 K HN 0.307 nan 8.250 nan 0.000 0.447 675 Q N 1.709 121.354 119.800 -0.258 0.000 2.309 675 Q HA 0.417 4.752 4.340 -0.008 0.000 0.264 675 Q C -0.855 174.937 176.000 -0.346 0.000 1.008 675 Q CA -0.593 55.111 55.803 -0.165 0.000 0.853 675 Q CB 1.524 30.202 28.738 -0.100 0.000 1.314 675 Q HN 0.462 nan 8.270 nan 0.000 0.448 676 Y N 0.408 120.665 120.300 -0.071 0.000 2.512 676 Y HA 0.378 4.925 4.550 -0.004 0.000 0.348 676 Y C 0.003 175.857 175.900 -0.075 0.000 0.990 676 Y CA -1.147 56.914 58.100 -0.064 0.000 1.033 676 Y CB 1.606 40.013 38.460 -0.090 0.000 1.259 676 Y HN 0.390 nan 8.280 nan 0.000 0.461 677 I N 3.022 123.651 120.570 0.098 0.000 2.322 677 I HA 0.385 4.550 4.170 -0.008 0.000 0.292 677 I C 0.196 176.341 176.117 0.046 0.000 1.060 677 I CA -0.507 60.820 61.300 0.045 0.000 1.309 677 I CB -0.000 38.020 38.000 0.035 0.000 1.415 677 I HN 0.653 nan 8.210 nan 0.000 0.492 678 A N 5.519 128.336 122.820 -0.005 0.000 2.317 678 A HA 0.800 5.115 4.320 -0.008 0.000 0.327 678 A C -0.020 177.556 177.584 -0.012 0.000 1.178 678 A CA -0.399 51.621 52.037 -0.028 0.000 0.817 678 A CB 0.774 19.687 19.000 -0.144 0.000 1.189 678 A HN 0.639 nan 8.150 nan 0.000 0.489 679 T N 1.952 116.532 114.554 0.044 0.000 2.809 679 T HA 0.485 4.830 4.350 -0.008 0.000 0.284 679 T C -0.632 174.044 174.700 -0.040 0.000 0.992 679 T CA -0.315 61.765 62.100 -0.033 0.000 0.957 679 T CB 1.199 70.068 68.868 0.003 0.000 0.942 679 T HN 0.413 nan 8.240 nan 0.000 0.439 680 V N 4.567 124.394 119.914 -0.145 0.000 2.350 680 V HA 0.356 4.471 4.120 -0.008 0.000 0.276 680 V C -1.028 174.975 176.094 -0.150 0.000 1.028 680 V CA -0.850 61.420 62.300 -0.049 0.000 0.860 680 V CB 0.212 32.013 31.823 -0.037 0.000 0.990 680 V HN 0.835 nan 8.190 nan 0.000 0.453 681 Y N 3.695 124.023 120.300 0.047 0.000 2.434 681 Y HA 0.726 5.271 4.550 -0.009 0.000 0.341 681 Y C 0.494 176.439 175.900 0.075 0.000 0.965 681 Y CA -0.356 57.772 58.100 0.047 0.000 1.205 681 Y CB 1.380 39.808 38.460 -0.054 0.000 1.121 681 Y HN 0.713 nan 8.280 nan 0.000 0.507 682 A N 2.031 124.985 122.820 0.223 0.000 2.479 682 A HA 0.544 4.859 4.320 -0.008 0.000 0.296 682 A C -1.059 176.652 177.584 0.212 0.000 1.121 682 A CA -1.049 51.112 52.037 0.206 0.000 0.743 682 A CB 0.979 20.050 19.000 0.119 0.000 1.323 682 A HN 0.573 nan 8.150 nan 0.000 0.415 683 D N 1.546 122.063 120.400 0.195 0.000 2.458 683 D HA 0.398 5.033 4.640 -0.008 0.000 0.243 683 D C 0.772 177.160 176.300 0.146 0.000 1.146 683 D CA 0.882 54.987 54.000 0.175 0.000 0.877 683 D CB 1.224 42.123 40.800 0.165 0.000 1.176 683 D HN 0.731 nan 8.370 nan 0.000 0.461 684 A N 2.636 125.529 122.820 0.121 0.000 2.386 684 A HA 0.116 4.431 4.320 -0.008 0.000 0.246 684 A C 0.620 178.252 177.584 0.080 0.000 1.089 684 A CA -0.316 51.764 52.037 0.073 0.000 0.790 684 A CB 0.272 19.291 19.000 0.031 0.000 1.042 684 A HN 0.464 nan 8.150 nan 0.000 0.497 685 K N 0.496 120.929 120.400 0.055 0.000 2.524 685 K HA 0.096 4.411 4.320 -0.008 0.000 0.279 685 K C -0.280 176.348 176.600 0.046 0.000 0.993 685 K CA 1.165 57.481 56.287 0.049 0.000 1.030 685 K CB -0.070 32.441 32.500 0.018 0.000 0.891 685 K HN 0.662 nan 8.250 nan 0.000 0.488 686 D N 0.680 121.114 120.400 0.055 0.000 3.077 686 D HA -0.227 4.408 4.640 -0.008 0.000 0.217 686 D C -0.468 175.864 176.300 0.053 0.000 1.162 686 D CA 1.414 55.442 54.000 0.047 0.000 0.943 686 D CB -1.568 39.245 40.800 0.022 0.000 1.122 686 D HN 0.743 nan 8.370 nan 0.000 0.413 687 A N 0.192 123.058 122.820 0.077 0.000 2.492 687 A HA 0.382 4.697 4.320 -0.008 0.000 0.236 687 A C 0.342 177.976 177.584 0.082 0.000 1.078 687 A CA 0.961 53.048 52.037 0.083 0.000 0.773 687 A CB 0.468 19.535 19.000 0.113 0.000 1.023 687 A HN 0.251 nan 8.150 nan 0.000 0.504 688 D N -0.517 119.921 120.400 0.063 0.000 2.836 688 D HA 0.239 4.874 4.640 -0.008 0.000 0.215 688 D C 0.834 177.145 176.300 0.018 0.000 1.255 688 D CA -0.369 53.645 54.000 0.022 0.000 0.822 688 D CB 0.309 41.063 40.800 -0.077 0.000 1.656 688 D HN 0.603 nan 8.370 nan 0.000 0.511 689 W N 4.222 125.555 121.300 0.056 0.000 2.363 689 W HA -0.066 4.589 4.660 -0.009 0.000 0.296 689 W C 1.103 177.642 176.519 0.032 0.000 1.212 689 W CA 0.834 58.205 57.345 0.042 0.000 1.260 689 W CB -0.297 29.185 29.460 0.037 0.000 1.131 689 W HN 0.396 nan 8.180 nan 0.000 0.530 690 K N 0.409 120.157 120.400 -1.086 0.000 2.044 690 K HA -0.108 4.207 4.320 -0.008 0.000 0.204 690 K C 2.099 178.467 176.600 -0.387 0.000 1.045 690 K CA 1.418 57.052 56.287 -1.088 0.000 0.951 690 K CB -0.014 31.497 32.500 -1.648 0.000 0.738 690 K HN -0.196 nan 8.250 nan 0.000 0.443 691 E N 0.093 120.106 120.200 -0.312 0.000 2.340 691 E HA -0.021 4.324 4.350 -0.008 0.000 0.194 691 E C -0.017 176.561 176.600 -0.037 0.000 0.996 691 E CA 0.495 56.816 56.400 -0.132 0.000 0.869 691 E CB 0.362 29.986 29.700 -0.126 0.000 0.835 691 E HN 0.148 nan 8.360 nan 0.000 0.493 692 N N -0.000 118.685 118.700 -0.025 0.000 2.785 692 N HA 0.091 4.826 4.740 -0.008 0.000 0.224 692 N C -2.405 173.142 175.510 0.061 0.000 1.448 692 N CA -1.003 52.065 53.050 0.030 0.000 0.748 692 N CB 1.058 39.556 38.487 0.020 0.000 1.385 692 N HN -0.207 nan 8.380 nan 0.000 0.538 693 P HA 0.011 nan 4.420 nan 0.000 0.230 693 P C 0.314 177.663 177.300 0.081 0.000 1.168 693 P CA 0.813 63.978 63.100 0.108 0.000 0.793 693 P CB 0.580 32.360 31.700 0.133 0.000 0.851 694 Q N -0.356 119.489 119.800 0.076 0.000 2.246 694 Q HA 0.322 4.657 4.340 -0.008 0.000 0.202 694 Q C 0.416 176.489 176.000 0.120 0.000 0.883 694 Q CA -0.344 55.486 55.803 0.044 0.000 0.952 694 Q CB 0.352 29.106 28.738 0.027 0.000 1.078 694 Q HN 0.095 nan 8.270 nan 0.000 0.493 695 A N 1.437 124.313 122.820 0.094 0.000 2.310 695 A HA 0.473 4.788 4.320 -0.008 0.000 0.300 695 A C -0.794 176.850 177.584 0.101 0.000 1.269 695 A CA -0.365 51.689 52.037 0.029 0.000 0.909 695 A CB -0.367 18.651 19.000 0.030 0.000 1.144 695 A HN 0.324 nan 8.150 nan 0.000 0.540 696 Y N -0.012 120.308 120.300 0.033 0.000 2.615 696 Y HA 0.829 5.374 4.550 -0.009 0.000 0.341 696 Y C -0.074 175.858 175.900 0.054 0.000 1.089 696 Y CA -0.723 57.403 58.100 0.043 0.000 1.049 696 Y CB 1.080 39.557 38.460 0.030 0.000 1.296 696 Y HN 0.549 nan 8.280 nan 0.000 0.470 697 T N -0.040 114.641 114.554 0.211 0.000 2.924 697 T HA 0.825 5.170 4.350 -0.008 0.000 0.291 697 T C -1.023 173.781 174.700 0.173 0.000 1.045 697 T CA -0.737 61.433 62.100 0.116 0.000 1.015 697 T CB 1.726 70.624 68.868 0.049 0.000 1.103 697 T HN 0.734 nan 8.240 nan 0.000 0.496 698 I N 1.422 122.040 120.570 0.081 0.000 2.478 698 I HA 0.462 4.627 4.170 -0.008 0.000 0.287 698 I C -0.478 175.591 176.117 -0.081 0.000 1.042 698 I CA -0.873 60.392 61.300 -0.058 0.000 1.067 698 I CB 2.125 40.093 38.000 -0.055 0.000 1.233 698 I HN 0.532 nan 8.210 nan 0.000 0.431 699 K N 5.706 126.032 120.400 -0.124 0.000 2.397 699 K HA 0.531 4.846 4.320 -0.008 0.000 0.253 699 K C -1.022 175.518 176.600 -0.100 0.000 0.932 699 K CA -0.929 55.309 56.287 -0.083 0.000 0.795 699 K CB 3.119 35.583 32.500 -0.059 0.000 1.159 699 K HN 0.408 nan 8.250 nan 0.000 0.424 700 K N 1.444 121.803 120.400 -0.069 0.000 2.270 700 K HA 0.678 4.993 4.320 -0.008 0.000 0.255 700 K C -0.744 175.828 176.600 -0.045 0.000 0.936 700 K CA -0.569 55.683 56.287 -0.057 0.000 0.809 700 K CB 1.697 34.175 32.500 -0.037 0.000 1.131 700 K HN 0.820 nan 8.250 nan 0.000 0.427 701 G N 2.649 111.420 108.800 -0.048 0.000 2.561 701 G HA2 0.357 4.312 3.960 -0.008 0.000 0.310 701 G HA3 0.357 4.312 3.960 -0.008 0.000 0.310 701 G C -1.663 173.206 174.900 -0.053 0.000 1.292 701 G CA -0.686 44.385 45.100 -0.049 0.000 0.811 701 G HN 0.399 nan 8.290 nan 0.000 0.482 702 I N 1.017 121.552 120.570 -0.059 0.000 2.412 702 I HA 0.547 4.712 4.170 -0.008 0.000 0.296 702 I C -0.275 175.783 176.117 -0.098 0.000 0.987 702 I CA -0.412 60.855 61.300 -0.054 0.000 1.180 702 I CB 1.137 39.114 38.000 -0.038 0.000 1.340 702 I HN 0.270 nan 8.210 nan 0.000 0.455 703 L N 4.845 126.003 121.223 -0.109 0.000 2.341 703 L HA 0.656 4.991 4.340 -0.008 0.000 0.267 703 L C 0.235 177.057 176.870 -0.079 0.000 1.009 703 L CA -0.439 54.265 54.840 -0.227 0.000 0.819 703 L CB 2.449 44.184 42.059 -0.541 0.000 1.323 703 L HN 0.720 nan 8.230 nan 0.000 0.425 704 T N -3.266 111.215 114.554 -0.122 0.000 2.716 704 T HA 0.199 4.544 4.350 -0.008 0.000 0.286 704 T C 0.527 175.150 174.700 -0.129 0.000 1.052 704 T CA -0.702 61.384 62.100 -0.023 0.000 1.024 704 T CB 1.188 70.057 68.868 0.002 0.000 1.349 704 T HN 0.610 nan 8.240 nan 0.000 0.525 705 N N 0.178 118.825 118.700 -0.088 0.000 2.609 705 N HA -0.062 4.673 4.740 -0.008 0.000 0.190 705 N C 0.738 176.195 175.510 -0.087 0.000 1.157 705 N CA 0.331 53.295 53.050 -0.143 0.000 0.918 705 N CB -0.262 38.161 38.487 -0.106 0.000 0.978 705 N HN 0.440 nan 8.380 nan 0.000 0.448 706 K N -0.023 120.344 120.400 -0.056 0.000 2.374 706 K HA 0.120 4.435 4.320 -0.008 0.000 0.196 706 K C 0.479 177.067 176.600 -0.019 0.000 1.023 706 K CA -0.087 56.180 56.287 -0.035 0.000 1.103 706 K CB 0.325 32.809 32.500 -0.026 0.000 0.848 706 K HN 0.205 nan 8.250 nan 0.000 0.528 707 S N 1.284 116.972 115.700 -0.019 0.000 2.592 707 S HA 0.279 4.744 4.470 -0.008 0.000 0.271 707 S C -0.366 174.337 174.600 0.173 0.000 1.326 707 S CA -0.176 58.038 58.200 0.024 0.000 1.024 707 S CB 0.686 63.822 63.200 -0.108 0.000 0.921 707 S HN 0.081 nan 8.310 nan 0.000 0.527 708 K N 2.212 122.699 120.400 0.146 0.000 2.502 708 K HA 0.597 4.912 4.320 -0.008 0.000 0.257 708 K C -1.499 175.188 176.600 0.145 0.000 0.938 708 K CA -0.703 55.667 56.287 0.139 0.000 0.819 708 K CB 1.821 34.337 32.500 0.028 0.000 1.333 708 K HN 0.548 nan 8.250 nan 0.000 0.434 709 L N 1.960 123.263 121.223 0.133 0.000 2.431 709 L HA 0.407 4.742 4.340 -0.008 0.000 0.266 709 L C -1.137 175.724 176.870 -0.016 0.000 0.978 709 L CA -1.116 53.772 54.840 0.081 0.000 0.822 709 L CB 2.173 44.334 42.059 0.171 0.000 1.310 709 L HN 0.516 nan 8.230 nan 0.000 0.409 710 N N 4.051 122.730 118.700 -0.036 0.000 2.419 710 N HA 0.700 5.435 4.740 -0.008 0.000 0.277 710 N C -1.127 174.334 175.510 -0.082 0.000 1.006 710 N CA -0.205 52.810 53.050 -0.058 0.000 0.923 710 N CB 1.883 40.345 38.487 -0.041 0.000 1.140 710 N HN 0.401 nan 8.380 nan 0.000 0.488 711 L N 1.331 122.483 121.223 -0.118 0.000 2.401 711 L HA 0.389 4.724 4.340 -0.008 0.000 0.266 711 L C -0.751 176.124 176.870 0.008 0.000 0.991 711 L CA -0.877 53.869 54.840 -0.157 0.000 0.818 711 L CB 2.159 43.870 42.059 -0.580 0.000 1.321 711 L HN 0.531 nan 8.230 nan 0.000 0.413 712 H N 1.884 120.951 119.070 -0.006 0.000 2.539 712 H HA 0.670 5.221 4.556 -0.008 0.000 0.332 712 H C -0.579 174.845 175.328 0.160 0.000 1.031 712 H CA -0.387 55.694 56.048 0.055 0.000 1.206 712 H CB 1.670 31.444 29.762 0.020 0.000 1.446 712 H HN 0.694 nan 8.280 nan 0.000 0.496 713 A N 4.304 126.956 122.820 -0.280 0.000 2.362 713 A HA 0.632 4.947 4.320 -0.008 0.000 0.276 713 A C 0.413 177.748 177.584 -0.414 0.000 1.153 713 A CA 0.010 51.948 52.037 -0.165 0.000 0.813 713 A CB -0.218 18.775 19.000 -0.011 0.000 1.081 713 A HN 0.953 nan 8.150 nan 0.000 0.507 714 A N 2.622 125.408 122.820 -0.057 0.000 2.292 714 A HA 0.384 4.699 4.320 -0.008 0.000 0.265 714 A C 0.764 178.424 177.584 0.125 0.000 1.133 714 A CA -0.227 51.865 52.037 0.093 0.000 0.807 714 A CB -0.166 18.928 19.000 0.158 0.000 1.102 714 A HN 1.008 nan 8.150 nan 0.000 0.502 715 N N 0.132 118.951 118.700 0.199 0.000 2.417 715 N HA 0.264 4.999 4.740 -0.008 0.000 0.272 715 N C 0.956 176.689 175.510 0.371 0.000 1.304 715 N CA 1.626 54.837 53.050 0.268 0.000 0.906 715 N CB -0.359 38.285 38.487 0.262 0.000 1.135 715 N HN 1.539 nan 8.380 nan 0.000 0.483 716 G N 1.822 110.786 108.800 0.273 0.000 2.198 716 G HA2 -0.166 3.789 3.960 -0.008 0.000 0.260 716 G HA3 -0.166 3.789 3.960 -0.008 0.000 0.260 716 G C 0.442 175.448 174.900 0.176 0.000 1.025 716 G CA 0.392 45.608 45.100 0.193 0.000 0.769 716 G HN 0.943 nan 8.290 nan 0.000 0.507 717 G N -1.703 107.181 108.800 0.140 0.000 2.971 717 G HA2 1.066 5.022 3.960 -0.008 0.000 0.235 717 G HA3 1.066 5.022 3.960 -0.008 0.000 0.235 717 G C 0.317 175.245 174.900 0.047 0.000 1.351 717 G CA 0.151 45.314 45.100 0.105 0.000 1.039 717 G HN 1.656 nan 8.290 nan 0.000 0.563 718 G N -2.264 106.561 108.800 0.042 0.000 2.325 718 G HA2 0.629 4.585 3.960 -0.008 0.000 0.295 718 G HA3 0.629 4.585 3.960 -0.008 0.000 0.295 718 G C -1.755 173.173 174.900 0.047 0.000 1.274 718 G CA 0.095 45.165 45.100 -0.051 0.000 0.857 718 G HN 1.639 nan 8.290 nan 0.000 0.499 719 Y N -2.682 117.625 120.300 0.012 0.000 2.656 719 Y HA 0.887 5.432 4.550 -0.009 0.000 0.334 719 Y C -0.394 175.469 175.900 -0.061 0.000 1.179 719 Y CA -1.391 56.711 58.100 0.004 0.000 1.050 719 Y CB 1.180 39.664 38.460 0.040 0.000 1.308 719 Y HN 1.623 nan 8.280 nan 0.000 0.456 720 A N 1.820 124.704 122.820 0.106 0.000 2.449 720 A HA 0.879 5.194 4.320 -0.008 0.000 0.302 720 A C -1.708 175.901 177.584 0.042 0.000 1.048 720 A CA -0.841 51.048 52.037 -0.247 0.000 0.708 720 A CB 1.146 19.373 19.000 -1.289 0.000 1.274 720 A HN 0.746 nan 8.150 nan 0.000 0.410 721 I N 1.788 122.479 120.570 0.203 0.000 2.499 721 I HA 0.376 4.541 4.170 -0.008 0.000 0.288 721 I C 0.172 176.614 176.117 0.541 0.000 1.048 721 I CA -0.589 60.936 61.300 0.374 0.000 1.062 721 I CB 2.491 40.687 38.000 0.326 0.000 1.238 721 I HN 0.671 nan 8.210 nan 0.000 0.426 722 S N 6.652 122.684 115.700 0.554 0.000 2.508 722 S HA 0.757 5.222 4.470 -0.008 0.000 0.284 722 S C -0.555 174.069 174.600 0.040 0.000 1.192 722 S CA -0.614 57.727 58.200 0.235 0.000 1.070 722 S CB 1.320 64.744 63.200 0.373 0.000 1.004 722 S HN 0.513 nan 8.310 nan 0.000 0.493 723 I N 2.543 123.034 120.570 -0.132 0.000 2.563 723 I HA 0.325 4.490 4.170 -0.008 0.000 0.276 723 I C -0.453 175.731 176.117 0.111 0.000 1.074 723 I CA -0.475 60.821 61.300 -0.007 0.000 1.124 723 I CB 1.182 39.157 38.000 -0.042 0.000 1.225 723 I HN 0.532 nan 8.210 nan 0.000 0.482 724 K N 5.003 125.494 120.400 0.152 0.000 2.185 724 K HA 0.347 4.662 4.320 -0.008 0.000 0.269 724 K C -0.156 176.560 176.600 0.195 0.000 0.987 724 K CA -0.725 55.664 56.287 0.171 0.000 0.865 724 K CB 2.248 34.801 32.500 0.089 0.000 1.090 724 K HN 0.466 nan 8.250 nan 0.000 0.450 725 E N 2.839 123.118 120.200 0.133 0.000 2.415 725 E HA -0.001 4.344 4.350 -0.008 0.000 0.263 725 E C -0.039 176.473 176.600 -0.147 0.000 0.995 725 E CA -0.263 56.009 56.400 -0.213 0.000 0.915 725 E CB 0.758 30.344 29.700 -0.191 0.000 0.951 725 E HN 0.218 nan 8.360 nan 0.000 0.449 726 V N 0.000 119.789 119.914 -0.208 0.000 2.409 726 V HA 0.000 4.115 4.120 -0.008 0.000 0.244 726 V CA 0.000 62.232 62.300 -0.113 0.000 1.235 726 V CB 0.000 31.755 31.823 -0.114 0.000 1.184 726 V HN 0.000 nan 8.190 nan 0.000 0.556