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 2xxe_1_B DATA FIRST_RESID 22 DATA SEQUENCE MKVGIVGSGM VGSATAYALA LLGVAREVVL VDLDRKLAQA HAEDILHATP DATA SEQUENCE FAHPVWVRAX XGSYGDLEGA RAVVLAAGVA QRXPGETRXX LLDRNAQVFA DATA SEQUENCE QVVPRVLEAA EAVLLVATNP VDVMTQVAYR LSGLPPGRVV GSGTILDTAR DATA SEQUENCE FRALLAEYLR VAPQSVHAYV LGEHGDSEVL VWSSAQVPLE FAEARGAALS DATA SEQUENCE PEDRARIDEG VRRAAYRIIE GKGATYYGIG AGLARLVRAI LTDEKGVYTV DATA SEQUENCE SAFTPEVEGV LEXVSLSLPR ILGAGGVEXG TVYPSLSPEE REALRRSAEI DATA SEQUENCE LKEAAFALGF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 22 M C 0.000 176.307 176.300 0.011 0.000 1.140 22 M CA 0.000 55.309 55.300 0.016 0.000 0.988 22 M CB 0.000 32.603 32.600 0.004 0.000 1.302 23 K N 2.394 122.796 120.400 0.002 0.000 2.207 23 K HA 0.885 5.204 4.320 -0.001 0.000 0.255 23 K C -1.777 174.804 176.600 -0.031 0.000 0.941 23 K CA -0.710 55.569 56.287 -0.012 0.000 0.825 23 K CB 2.411 34.907 32.500 -0.008 0.000 1.119 23 K HN 0.692 nan 8.250 nan 0.000 0.430 24 V N 1.806 121.691 119.914 -0.049 0.000 2.735 24 V HA 0.592 4.711 4.120 -0.001 0.000 0.310 24 V C 0.186 176.238 176.094 -0.070 0.000 1.061 24 V CA -0.896 61.372 62.300 -0.054 0.000 0.913 24 V CB 1.832 33.625 31.823 -0.051 0.000 1.005 24 V HN 0.954 nan 8.190 nan 0.000 0.428 25 G N 2.568 111.332 108.800 -0.061 0.000 2.417 25 G HA2 0.810 4.769 3.960 -0.001 0.000 0.334 25 G HA3 0.810 4.769 3.960 -0.001 0.000 0.334 25 G C -1.228 173.634 174.900 -0.063 0.000 1.150 25 G CA -0.549 44.512 45.100 -0.065 0.000 0.923 25 G HN 0.588 nan 8.290 nan 0.000 0.485 26 I N 1.034 121.562 120.570 -0.071 0.000 2.534 26 I HA 0.209 4.378 4.170 -0.001 0.000 0.286 26 I C -0.704 175.370 176.117 -0.072 0.000 1.094 26 I CA -0.731 60.529 61.300 -0.067 0.000 1.055 26 I CB 2.571 40.529 38.000 -0.070 0.000 1.225 26 I HN 0.137 nan 8.210 nan 0.000 0.435 27 V N 5.136 125.013 119.914 -0.062 0.000 2.394 27 V HA 0.807 4.926 4.120 -0.001 0.000 0.282 27 V C 0.483 176.543 176.094 -0.057 0.000 1.031 27 V CA -0.326 61.938 62.300 -0.060 0.000 0.881 27 V CB 1.135 32.948 31.823 -0.016 0.000 0.982 27 V HN 1.024 nan 8.190 nan 0.000 0.451 28 G N 3.428 112.193 108.800 -0.059 0.000 2.662 28 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.558 28 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.558 28 G C 0.020 174.882 174.900 -0.064 0.000 1.081 28 G CA -0.204 44.870 45.100 -0.043 0.000 1.261 28 G HN 0.660 nan 8.290 nan 0.000 0.559 29 S N 0.821 116.486 115.700 -0.059 0.000 2.815 29 S HA 0.466 4.936 4.470 -0.001 0.000 0.254 29 S C 1.607 176.160 174.600 -0.077 0.000 1.197 29 S CA 0.471 58.630 58.200 -0.068 0.000 1.216 29 S CB -0.065 63.141 63.200 0.011 0.000 0.871 29 S HN 1.227 nan 8.310 nan 0.000 0.473 30 G N 1.040 109.776 108.800 -0.107 0.000 2.546 30 G HA2 0.236 4.195 3.960 -0.001 0.000 0.239 30 G HA3 0.236 4.195 3.960 -0.001 0.000 0.239 30 G C 1.055 175.789 174.900 -0.276 0.000 1.476 30 G CA -0.287 44.739 45.100 -0.122 0.000 1.064 30 G HN 0.253 nan 8.290 nan 0.000 0.561 31 M N -0.920 118.516 119.600 -0.272 0.000 2.193 31 M HA 0.012 4.491 4.480 -0.001 0.000 0.265 31 M C 2.723 178.842 176.300 -0.300 0.000 1.071 31 M CA 0.709 55.730 55.300 -0.465 0.000 1.140 31 M CB -0.978 31.197 32.600 -0.708 0.000 1.369 31 M HN 0.215 nan 8.290 nan 0.000 0.423 32 V N 0.333 120.175 119.914 -0.121 0.000 2.358 32 V HA -0.153 3.966 4.120 -0.001 0.000 0.246 32 V C 2.575 178.634 176.094 -0.058 0.000 1.047 32 V CA 2.121 64.408 62.300 -0.021 0.000 1.035 32 V CB -1.254 30.578 31.823 0.014 0.000 0.658 32 V HN 0.545 nan 8.190 nan 0.000 0.452 33 G N -0.236 108.505 108.800 -0.098 0.000 2.418 33 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.217 33 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.217 33 G C 1.906 176.721 174.900 -0.141 0.000 1.158 33 G CA 1.383 46.422 45.100 -0.102 0.000 0.771 33 G HN 0.632 nan 8.290 nan 0.000 0.545 34 S N 1.158 116.698 115.700 -0.266 0.000 2.371 34 S HA 0.231 4.700 4.470 -0.001 0.000 0.224 34 S C 2.650 177.158 174.600 -0.153 0.000 1.029 34 S CA 1.391 59.389 58.200 -0.337 0.000 0.978 34 S CB -0.506 62.171 63.200 -0.872 0.000 0.833 34 S HN 0.589 nan 8.310 nan 0.000 0.466 35 A N 1.989 124.735 122.820 -0.123 0.000 1.917 35 A HA -0.088 4.231 4.320 -0.001 0.000 0.219 35 A C 2.423 180.087 177.584 0.132 0.000 1.182 35 A CA 2.356 54.437 52.037 0.073 0.000 0.633 35 A CB -1.867 17.201 19.000 0.114 0.000 0.819 35 A HN 0.626 nan 8.150 nan 0.000 0.448 36 T N 0.440 115.023 114.554 0.050 0.000 2.684 36 T HA -0.068 4.281 4.350 -0.001 0.000 0.267 36 T C 2.223 176.949 174.700 0.043 0.000 1.036 36 T CA 1.760 63.883 62.100 0.039 0.000 1.148 36 T CB -0.584 68.283 68.868 -0.002 0.000 0.863 36 T HN 0.650 nan 8.240 nan 0.000 0.436 37 A N 0.711 123.547 122.820 0.027 0.000 1.908 37 A HA -0.152 4.167 4.320 -0.001 0.000 0.218 37 A C 2.146 179.803 177.584 0.121 0.000 1.181 37 A CA 1.691 53.750 52.037 0.037 0.000 0.627 37 A CB -1.102 17.900 19.000 0.002 0.000 0.818 37 A HN 0.526 nan 8.150 nan 0.000 0.445 38 Y N 0.464 120.771 120.300 0.011 0.000 2.145 38 Y HA -0.092 4.457 4.550 -0.002 0.000 0.286 38 Y C 2.745 178.683 175.900 0.064 0.000 1.145 38 Y CA 1.008 59.140 58.100 0.053 0.000 1.148 38 Y CB -0.756 37.755 38.460 0.085 0.000 0.981 38 Y HN 0.308 nan 8.280 nan 0.000 0.507 39 A N -0.229 122.654 122.820 0.105 0.000 1.969 39 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 39 A C 2.372 179.943 177.584 -0.021 0.000 1.169 39 A CA 1.443 53.483 52.037 0.005 0.000 0.635 39 A CB -0.994 18.042 19.000 0.060 0.000 0.810 39 A HN 0.515 nan 8.150 nan 0.000 0.445 40 L N -0.762 120.463 121.223 0.004 0.000 1.976 40 L HA -0.216 4.123 4.340 -0.001 0.000 0.209 40 L C 3.156 180.019 176.870 -0.013 0.000 1.071 40 L CA 1.286 56.119 54.840 -0.012 0.000 0.746 40 L CB -0.693 41.361 42.059 -0.009 0.000 0.890 40 L HN 0.429 nan 8.230 nan 0.000 0.432 41 A N -0.372 122.452 122.820 0.007 0.000 1.940 41 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 41 A C 2.110 179.714 177.584 0.034 0.000 1.176 41 A CA 1.683 53.739 52.037 0.031 0.000 0.631 41 A CB -0.628 18.413 19.000 0.068 0.000 0.814 41 A HN 0.311 nan 8.150 nan 0.000 0.446 42 L N -1.067 120.120 121.223 -0.061 0.000 2.395 42 L HA 0.124 4.463 4.340 -0.001 0.000 0.218 42 L C 1.919 178.843 176.870 0.091 0.000 1.130 42 L CA 1.057 55.875 54.840 -0.037 0.000 0.826 42 L CB -0.149 41.756 42.059 -0.257 0.000 0.941 42 L HN 0.362 nan 8.230 nan 0.000 0.451 43 L N -1.969 119.251 121.223 -0.005 0.000 2.616 43 L HA 0.290 4.629 4.340 -0.001 0.000 0.229 43 L C 1.535 178.246 176.870 -0.264 0.000 1.110 43 L CA 0.622 55.414 54.840 -0.078 0.000 0.884 43 L CB -0.032 41.992 42.059 -0.059 0.000 1.115 43 L HN 0.386 nan 8.230 nan 0.000 0.481 44 G N 0.237 108.888 108.800 -0.249 0.000 2.179 44 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.260 44 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.260 44 G C 1.005 175.803 174.900 -0.169 0.000 0.977 44 G CA 0.717 45.617 45.100 -0.333 0.000 0.641 44 G HN 0.201 nan 8.290 nan 0.000 0.533 45 V N -1.289 118.554 119.914 -0.118 0.000 2.215 45 V HA 0.199 4.318 4.120 -0.001 0.000 0.249 45 V C 2.040 178.104 176.094 -0.050 0.000 1.054 45 V CA 2.620 64.875 62.300 -0.075 0.000 1.012 45 V CB -1.411 30.377 31.823 -0.058 0.000 0.639 45 V HN 1.939 nan 8.190 nan 0.000 0.448 46 A N -0.503 122.296 122.820 -0.035 0.000 2.239 46 A HA 0.692 5.011 4.320 -0.001 0.000 0.303 46 A C 1.383 178.971 177.584 0.007 0.000 1.114 46 A CA -0.170 51.858 52.037 -0.015 0.000 0.871 46 A CB 0.970 19.960 19.000 -0.017 0.000 1.201 46 A HN 0.421 nan 8.150 nan 0.000 0.506 47 R N -1.219 119.298 120.500 0.028 0.000 2.369 47 R HA 0.212 4.551 4.340 -0.001 0.000 0.210 47 R C -0.254 176.109 176.300 0.106 0.000 0.881 47 R CA 0.337 56.476 56.100 0.065 0.000 1.031 47 R CB 0.647 30.986 30.300 0.065 0.000 1.184 47 R HN 0.814 nan 8.270 nan 0.000 0.581 48 E N 0.805 121.042 120.200 0.062 0.000 2.278 48 E HA 0.280 4.629 4.350 -0.001 0.000 0.272 48 E C -1.709 174.845 176.600 -0.076 0.000 0.890 48 E CA -0.471 55.943 56.400 0.023 0.000 0.770 48 E CB 2.404 32.140 29.700 0.061 0.000 1.212 48 E HN -0.190 nan 8.360 nan 0.000 0.415 49 V N 4.735 124.561 119.914 -0.147 0.000 2.407 49 V HA 0.321 4.441 4.120 -0.001 0.000 0.291 49 V C -0.558 175.399 176.094 -0.229 0.000 1.018 49 V CA -0.726 61.487 62.300 -0.145 0.000 0.842 49 V CB 1.735 33.506 31.823 -0.086 0.000 0.996 49 V HN 0.500 nan 8.190 nan 0.000 0.426 50 V N 6.932 126.723 119.914 -0.206 0.000 2.328 50 V HA 0.433 4.552 4.120 -0.001 0.000 0.278 50 V C -0.062 175.936 176.094 -0.160 0.000 1.021 50 V CA -0.444 61.718 62.300 -0.229 0.000 0.838 50 V CB 1.494 33.183 31.823 -0.222 0.000 0.999 50 V HN 0.636 nan 8.190 nan 0.000 0.447 51 L N 5.767 126.899 121.223 -0.152 0.000 2.290 51 L HA 0.540 4.879 4.340 -0.001 0.000 0.284 51 L C -0.458 176.333 176.870 -0.131 0.000 1.078 51 L CA -0.265 54.504 54.840 -0.119 0.000 0.815 51 L CB 1.519 43.524 42.059 -0.089 0.000 1.162 51 L HN 0.389 nan 8.230 nan 0.000 0.435 52 V N 2.519 122.349 119.914 -0.139 0.000 2.443 52 V HA 0.494 4.614 4.120 -0.001 0.000 0.293 52 V C -0.712 175.272 176.094 -0.185 0.000 1.021 52 V CA -0.593 61.587 62.300 -0.199 0.000 0.848 52 V CB 1.717 33.375 31.823 -0.276 0.000 0.998 52 V HN 0.664 nan 8.190 nan 0.000 0.424 53 D N 2.855 123.154 120.400 -0.168 0.000 2.857 53 D HA 0.412 5.051 4.640 -0.001 0.000 0.227 53 D C 0.702 176.926 176.300 -0.126 0.000 1.192 53 D CA -0.585 53.341 54.000 -0.124 0.000 0.857 53 D CB 2.801 43.562 40.800 -0.065 0.000 1.645 53 D HN 0.310 nan 8.370 nan 0.000 0.482 54 L N 0.719 121.883 121.223 -0.099 0.000 2.083 54 L HA -0.104 4.235 4.340 -0.001 0.000 0.209 54 L C 1.022 177.859 176.870 -0.055 0.000 1.083 54 L CA 0.947 55.740 54.840 -0.077 0.000 0.752 54 L CB -0.135 41.901 42.059 -0.038 0.000 0.899 54 L HN 0.411 nan 8.230 nan 0.000 0.433 55 D N 0.647 121.022 120.400 -0.043 0.000 2.429 55 D HA -0.053 4.586 4.640 -0.001 0.000 0.253 55 D C 1.329 177.602 176.300 -0.045 0.000 1.294 55 D CA 0.122 54.100 54.000 -0.036 0.000 1.063 55 D CB 0.547 41.331 40.800 -0.026 0.000 1.096 55 D HN 0.004 nan 8.370 nan 0.000 0.516 56 R N 3.024 123.495 120.500 -0.049 0.000 2.081 56 R HA -0.168 4.171 4.340 -0.001 0.000 0.235 56 R C 1.933 178.204 176.300 -0.048 0.000 1.131 56 R CA 1.307 57.374 56.100 -0.055 0.000 0.960 56 R CB -0.380 29.890 30.300 -0.050 0.000 0.856 56 R HN 0.541 nan 8.270 nan 0.000 0.436 57 K N 0.554 120.928 120.400 -0.043 0.000 2.148 57 K HA -0.102 4.217 4.320 -0.001 0.000 0.204 57 K C 2.126 178.688 176.600 -0.063 0.000 1.050 57 K CA 1.013 57.272 56.287 -0.047 0.000 0.942 57 K CB -0.499 31.976 32.500 -0.042 0.000 0.724 57 K HN -0.021 nan 8.250 nan 0.000 0.446 58 L N 1.740 122.928 121.223 -0.059 0.000 1.989 58 L HA -0.142 4.197 4.340 -0.001 0.000 0.211 58 L C 2.502 179.352 176.870 -0.032 0.000 1.071 58 L CA 2.138 56.938 54.840 -0.067 0.000 0.749 58 L CB -0.844 41.202 42.059 -0.022 0.000 0.890 58 L HN 0.293 nan 8.230 nan 0.000 0.431 59 A N -1.249 121.565 122.820 -0.009 0.000 1.877 59 A HA -0.280 4.040 4.320 -0.001 0.000 0.216 59 A C 2.275 179.849 177.584 -0.016 0.000 1.186 59 A CA 1.730 53.770 52.037 0.006 0.000 0.620 59 A CB -0.764 18.211 19.000 -0.041 0.000 0.822 59 A HN 0.615 nan 8.150 nan 0.000 0.443 60 Q N -0.569 119.206 119.800 -0.041 0.000 2.096 60 Q HA -0.225 4.114 4.340 -0.001 0.000 0.208 60 Q C 2.252 178.222 176.000 -0.049 0.000 0.993 60 Q CA 2.380 58.158 55.803 -0.041 0.000 0.862 60 Q CB -0.435 28.282 28.738 -0.036 0.000 0.915 60 Q HN 0.676 nan 8.270 nan 0.000 0.416 61 A N -0.173 122.595 122.820 -0.087 0.000 1.858 61 A HA -0.239 4.080 4.320 -0.001 0.000 0.216 61 A C 1.864 179.365 177.584 -0.139 0.000 1.190 61 A CA 1.730 53.684 52.037 -0.138 0.000 0.617 61 A CB -0.911 17.949 19.000 -0.235 0.000 0.827 61 A HN 0.469 nan 8.150 nan 0.000 0.443 62 H N -0.365 118.664 119.070 -0.068 0.000 2.353 62 H HA -0.029 4.526 4.556 -0.001 0.000 0.300 62 H C 2.601 177.883 175.328 -0.077 0.000 1.090 62 H CA 1.455 57.455 56.048 -0.080 0.000 1.327 62 H CB -0.640 29.070 29.762 -0.088 0.000 1.383 62 H HN 0.508 nan 8.280 nan 0.000 0.508 63 A N 1.142 123.992 122.820 0.049 0.000 1.858 63 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 63 A C 2.372 179.917 177.584 -0.065 0.000 1.190 63 A CA 1.757 53.783 52.037 -0.018 0.000 0.617 63 A CB -0.516 18.453 19.000 -0.052 0.000 0.827 63 A HN 0.448 nan 8.150 nan 0.000 0.443 64 E N -0.716 119.427 120.200 -0.094 0.000 2.058 64 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 64 E C 1.784 178.144 176.600 -0.400 0.000 0.997 64 E CA 1.220 57.487 56.400 -0.222 0.000 0.801 64 E CB -0.195 29.441 29.700 -0.106 0.000 0.746 64 E HN 0.578 nan 8.360 nan 0.000 0.450 65 D N 0.636 120.954 120.400 -0.138 0.000 2.106 65 D HA -0.164 4.475 4.640 -0.001 0.000 0.191 65 D C 1.905 178.200 176.300 -0.008 0.000 0.997 65 D CA 1.066 55.053 54.000 -0.020 0.000 0.834 65 D CB -0.179 40.634 40.800 0.022 0.000 0.956 65 D HN 0.136 nan 8.370 nan 0.000 0.448 66 I N 0.134 120.717 120.570 0.021 0.000 2.361 66 I HA -0.237 3.933 4.170 -0.001 0.000 0.251 66 I C 2.390 178.564 176.117 0.095 0.000 1.133 66 I CA 0.255 61.637 61.300 0.136 0.000 1.413 66 I CB -0.215 37.879 38.000 0.157 0.000 1.073 66 I HN 0.088 nan 8.210 nan 0.000 0.424 67 L N 0.906 122.100 121.223 -0.048 0.000 2.013 67 L HA -0.275 4.064 4.340 -0.001 0.000 0.212 67 L C 2.423 179.306 176.870 0.023 0.000 1.073 67 L CA 2.162 56.974 54.840 -0.047 0.000 0.753 67 L CB -0.889 41.091 42.059 -0.132 0.000 0.890 67 L HN 0.302 nan 8.230 nan 0.000 0.432 68 H N -1.584 117.572 119.070 0.143 0.000 2.524 68 H HA 0.082 4.637 4.556 -0.002 0.000 0.282 68 H C 2.051 177.531 175.328 0.252 0.000 1.016 68 H CA 0.530 56.675 56.048 0.161 0.000 1.270 68 H CB -0.056 29.800 29.762 0.157 0.000 1.394 68 H HN 0.498 nan 8.280 nan 0.000 0.568 69 A N 0.708 123.742 122.820 0.358 0.000 2.016 69 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 69 A C 2.482 180.262 177.584 0.328 0.000 1.162 69 A CA 1.424 53.715 52.037 0.424 0.000 0.662 69 A CB -0.782 18.517 19.000 0.498 0.000 0.812 69 A HN 0.545 nan 8.150 nan 0.000 0.450 70 T N -1.904 112.765 114.554 0.191 0.000 2.788 70 T HA -0.054 4.295 4.350 -0.001 0.000 0.268 70 T C -0.346 174.345 174.700 -0.015 0.000 1.044 70 T CA 1.324 63.481 62.100 0.095 0.000 1.139 70 T CB -1.590 67.331 68.868 0.089 0.000 0.867 70 T HN 0.342 nan 8.240 nan 0.000 0.454 71 P HA 0.028 nan 4.420 nan 0.000 0.223 71 P C 0.507 177.517 177.300 -0.483 0.000 1.144 71 P CA 0.764 63.639 63.100 -0.376 0.000 0.783 71 P CB -0.356 30.971 31.700 -0.621 0.000 0.771 72 F N -2.179 117.774 119.950 0.006 0.000 2.727 72 F HA 0.414 4.940 4.527 -0.002 0.000 0.302 72 F C 1.633 177.384 175.800 -0.080 0.000 1.097 72 F CA -0.058 57.930 58.000 -0.021 0.000 1.330 72 F CB -0.274 38.734 39.000 0.012 0.000 1.084 72 F HN -0.069 nan 8.300 nan 0.000 0.578 73 A N -1.393 121.417 122.820 -0.017 0.000 2.364 73 A HA 0.445 4.764 4.320 -0.001 0.000 0.193 73 A C -0.326 177.005 177.584 -0.421 0.000 1.530 73 A CA -0.320 51.572 52.037 -0.242 0.000 1.613 73 A CB 0.509 19.446 19.000 -0.105 0.000 1.767 73 A HN 0.115 nan 8.150 nan 0.000 0.657 74 H N 0.336 119.414 119.070 0.014 0.000 2.573 74 H HA 0.465 5.020 4.556 -0.002 0.000 0.351 74 H C -2.692 172.646 175.328 0.016 0.000 1.163 74 H CA -1.961 54.093 56.048 0.009 0.000 1.205 74 H CB 1.298 31.064 29.762 0.006 0.000 1.605 74 H HN 0.295 nan 8.280 nan 0.000 0.525 75 P HA 0.066 nan 4.420 nan 0.000 0.284 75 P C -0.396 176.972 177.300 0.114 0.000 1.343 75 P CA -0.175 62.980 63.100 0.092 0.000 0.826 75 P CB 0.559 32.294 31.700 0.059 0.000 0.956 76 V N 4.215 124.205 119.914 0.126 0.000 2.709 76 V HA 0.587 4.706 4.120 -0.001 0.000 0.308 76 V C -1.456 174.761 176.094 0.204 0.000 1.062 76 V CA -1.078 61.306 62.300 0.139 0.000 0.901 76 V CB 2.136 34.015 31.823 0.094 0.000 1.003 76 V HN 0.433 nan 8.190 nan 0.000 0.425 77 W N 6.918 128.224 121.300 0.009 0.000 2.481 77 W HA 0.625 5.284 4.660 -0.002 0.000 0.320 77 W C -0.787 175.734 176.519 0.003 0.000 1.209 77 W CA -0.883 56.464 57.345 0.003 0.000 1.400 77 W CB 0.491 29.951 29.460 -0.000 0.000 1.361 77 W HN 0.568 nan 8.180 nan 0.000 0.456 78 V N 8.614 128.529 119.914 0.003 0.000 2.439 78 V HA 0.605 4.724 4.120 -0.001 0.000 0.282 78 V C 0.126 176.050 176.094 -0.283 0.000 1.039 78 V CA -0.756 61.444 62.300 -0.166 0.000 0.913 78 V CB 0.815 32.615 31.823 -0.038 0.000 0.983 78 V HN 0.524 nan 8.190 nan 0.000 0.460 79 R N 3.598 123.843 120.500 -0.425 0.000 2.764 79 R HA 0.927 5.266 4.340 -0.001 0.000 0.270 79 R C -0.671 175.486 176.300 -0.239 0.000 1.014 79 R CA -0.710 55.194 56.100 -0.326 0.000 0.904 79 R CB 1.913 31.909 30.300 -0.506 0.000 1.236 79 R HN 0.656 nan 8.270 nan 0.000 0.466 84 S N -1.166 114.459 115.700 -0.126 0.000 2.690 84 S HA 0.522 4.991 4.470 -0.001 0.000 0.291 84 S C 0.882 175.405 174.600 -0.127 0.000 1.138 84 S CA -0.514 57.586 58.200 -0.167 0.000 1.013 84 S CB 1.329 64.479 63.200 -0.084 0.000 1.053 84 S HN 0.534 nan 8.310 nan 0.000 0.539 85 Y N 1.575 121.847 120.300 -0.046 0.000 2.133 85 Y HA -0.185 4.364 4.550 -0.002 0.000 0.279 85 Y C 2.744 178.619 175.900 -0.043 0.000 1.209 85 Y CA 1.766 59.836 58.100 -0.049 0.000 1.152 85 Y CB -1.475 36.957 38.460 -0.046 0.000 0.961 85 Y HN 0.931 nan 8.280 nan 0.000 0.512 86 G N -0.071 108.798 108.800 0.115 0.000 2.556 86 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.220 86 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.220 86 G C 1.111 176.027 174.900 0.027 0.000 1.156 86 G CA 1.529 46.663 45.100 0.057 0.000 0.766 86 G HN 0.370 nan 8.290 nan 0.000 0.583 87 D N 0.243 120.643 120.400 0.000 0.000 2.338 87 D HA 0.071 4.710 4.640 -0.001 0.000 0.239 87 D C 2.020 178.300 176.300 -0.034 0.000 1.095 87 D CA 0.076 54.063 54.000 -0.022 0.000 0.888 87 D CB 0.161 40.927 40.800 -0.056 0.000 0.899 87 D HN 0.318 nan 8.370 nan 0.000 0.525 88 L N 0.227 121.445 121.223 -0.008 0.000 2.558 88 L HA 0.060 4.399 4.340 -0.001 0.000 0.225 88 L C 1.039 177.905 176.870 -0.006 0.000 1.128 88 L CA -0.073 54.761 54.840 -0.011 0.000 0.868 88 L CB -0.028 42.043 42.059 0.020 0.000 1.006 88 L HN -0.075 nan 8.230 nan 0.000 0.454 89 E N 0.559 120.761 120.200 0.003 0.000 2.708 89 E HA -0.049 4.300 4.350 -0.001 0.000 0.260 89 E C 1.230 177.833 176.600 0.005 0.000 0.937 89 E CA 0.957 57.361 56.400 0.007 0.000 0.953 89 E CB 0.204 29.913 29.700 0.015 0.000 0.915 89 E HN 0.340 nan 8.360 nan 0.000 0.487 90 G N 2.347 111.149 108.800 0.004 0.000 2.162 90 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.260 90 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.260 90 G C 0.247 175.146 174.900 -0.001 0.000 0.976 90 G CA 0.128 45.232 45.100 0.006 0.000 0.655 90 G HN 0.887 nan 8.290 nan 0.000 0.533 91 A N -0.357 122.457 122.820 -0.010 0.000 2.440 91 A HA 0.705 5.024 4.320 -0.001 0.000 0.251 91 A C 1.221 178.796 177.584 -0.016 0.000 1.089 91 A CA 0.707 52.733 52.037 -0.018 0.000 0.779 91 A CB 0.259 19.243 19.000 -0.027 0.000 1.022 91 A HN 0.466 nan 8.150 nan 0.000 0.492 92 R N 1.040 121.529 120.500 -0.018 0.000 2.254 92 R HA 0.329 4.668 4.340 -0.001 0.000 0.195 92 R C 0.367 176.653 176.300 -0.024 0.000 0.957 92 R CA 0.993 57.083 56.100 -0.017 0.000 1.024 92 R CB 0.327 30.618 30.300 -0.015 0.000 0.952 92 R HN 0.765 nan 8.270 nan 0.000 0.484 93 A N 0.161 122.963 122.820 -0.030 0.000 2.549 93 A HA 0.614 4.933 4.320 -0.001 0.000 0.297 93 A C -1.318 176.242 177.584 -0.039 0.000 1.061 93 A CA -0.590 51.425 52.037 -0.036 0.000 0.690 93 A CB 1.967 20.941 19.000 -0.043 0.000 1.287 93 A HN -0.053 nan 8.150 nan 0.000 0.402 94 V N 2.117 122.006 119.914 -0.041 0.000 2.482 94 V HA 0.349 4.468 4.120 -0.001 0.000 0.295 94 V C -0.229 175.835 176.094 -0.051 0.000 1.026 94 V CA -0.655 61.618 62.300 -0.045 0.000 0.856 94 V CB 1.551 33.349 31.823 -0.041 0.000 1.001 94 V HN 0.711 nan 8.190 nan 0.000 0.424 95 V N 6.264 126.147 119.914 -0.052 0.000 2.508 95 V HA 0.196 4.315 4.120 -0.001 0.000 0.281 95 V C 0.007 176.066 176.094 -0.058 0.000 1.041 95 V CA -0.217 62.055 62.300 -0.048 0.000 1.016 95 V CB 1.236 33.033 31.823 -0.044 0.000 0.984 95 V HN 0.538 nan 8.190 nan 0.000 0.478 96 L N 5.789 126.976 121.223 -0.059 0.000 2.352 96 L HA 0.485 4.824 4.340 -0.001 0.000 0.272 96 L C 0.764 177.636 176.870 0.003 0.000 1.109 96 L CA 0.182 54.957 54.840 -0.110 0.000 0.952 96 L CB 0.570 42.492 42.059 -0.228 0.000 1.314 96 L HN 0.737 nan 8.230 nan 0.000 0.427 97 A N 3.089 125.908 122.820 -0.002 0.000 3.113 97 A HA 0.743 5.062 4.320 -0.001 0.000 0.307 97 A C 0.554 178.168 177.584 0.051 0.000 1.025 97 A CA -0.141 51.922 52.037 0.043 0.000 1.012 97 A CB 0.126 19.128 19.000 0.004 0.000 1.085 97 A HN 0.495 nan 8.150 nan 0.000 0.519 98 A N 0.565 123.444 122.820 0.100 0.000 2.801 98 A HA 0.631 4.950 4.320 -0.001 0.000 0.344 98 A C 0.890 178.577 177.584 0.173 0.000 1.322 98 A CA 0.168 52.262 52.037 0.095 0.000 0.913 98 A CB -0.452 18.573 19.000 0.042 0.000 1.140 98 A HN 0.859 nan 8.150 nan 0.000 0.487 99 G N 0.288 109.154 108.800 0.110 0.000 2.479 99 G HA2 0.504 4.463 3.960 -0.001 0.000 0.275 99 G HA3 0.504 4.463 3.960 -0.001 0.000 0.275 99 G C 0.166 175.107 174.900 0.068 0.000 1.421 99 G CA 0.500 45.651 45.100 0.084 0.000 1.059 99 G HN 1.895 nan 8.290 nan 0.000 0.535 100 V N -4.040 115.899 119.914 0.043 0.000 3.048 100 V HA 0.767 4.886 4.120 -0.001 0.000 0.303 100 V C 0.071 176.177 176.094 0.020 0.000 1.214 100 V CA -0.581 61.739 62.300 0.033 0.000 0.984 100 V CB 1.204 33.049 31.823 0.037 0.000 1.054 100 V HN 1.835 nan 8.190 nan 0.000 0.430 101 A N 2.726 125.555 122.820 0.015 0.000 2.573 101 A HA 0.208 4.527 4.320 -0.001 0.000 0.250 101 A C 1.115 178.705 177.584 0.010 0.000 1.049 101 A CA 1.155 53.198 52.037 0.010 0.000 0.767 101 A CB -0.031 18.974 19.000 0.008 0.000 0.965 101 A HN 1.385 nan 8.150 nan 0.000 0.514 102 Q N 2.199 122.004 119.800 0.009 0.000 1.861 102 Q HA -0.078 4.261 4.340 -0.001 0.000 0.242 102 Q C 0.771 176.776 176.000 0.007 0.000 1.025 102 Q CA 2.482 58.289 55.803 0.008 0.000 0.886 102 Q CB -0.003 28.739 28.738 0.007 0.000 0.969 102 Q HN 0.944 nan 8.270 nan 0.000 0.418 106 G N 1.098 109.901 108.800 0.004 0.000 2.588 106 G HA2 0.620 4.579 3.960 -0.001 0.000 0.312 106 G HA3 0.620 4.579 3.960 -0.001 0.000 0.312 106 G C -0.521 174.382 174.900 0.004 0.000 1.257 106 G CA 0.099 45.202 45.100 0.004 0.000 0.994 106 G HN 0.606 nan 8.290 nan 0.000 0.498 107 E N 0.254 120.456 120.200 0.004 0.000 2.402 107 E HA 0.672 5.021 4.350 -0.001 0.000 0.270 107 E C -0.199 176.404 176.600 0.004 0.000 1.131 107 E CA -0.473 55.930 56.400 0.004 0.000 0.884 107 E CB 0.753 30.456 29.700 0.005 0.000 1.564 107 E HN 0.203 nan 8.360 nan 0.000 0.456 108 T N -2.018 112.538 114.554 0.003 0.000 3.689 108 T HA 0.340 4.689 4.350 -0.001 0.000 0.293 108 T C 0.250 174.950 174.700 0.000 0.000 0.955 108 T CA 0.174 62.276 62.100 0.002 0.000 1.130 108 T CB 0.192 69.062 68.868 0.004 0.000 1.138 108 T HN 0.675 nan 8.240 nan 0.000 0.477 113 L N 1.071 122.283 121.223 -0.018 0.000 1.994 113 L HA -0.026 4.313 4.340 -0.001 0.000 0.208 113 L C 2.357 179.210 176.870 -0.029 0.000 1.071 113 L CA 2.380 57.197 54.840 -0.039 0.000 0.745 113 L CB -0.710 41.329 42.059 -0.032 0.000 0.892 113 L HN 0.425 nan 8.230 nan 0.000 0.431 114 D N -0.586 119.815 120.400 0.001 0.000 2.157 114 D HA -0.235 4.404 4.640 -0.001 0.000 0.191 114 D C 2.362 178.674 176.300 0.020 0.000 1.004 114 D CA 1.444 55.458 54.000 0.023 0.000 0.854 114 D CB 0.058 40.871 40.800 0.022 0.000 0.936 114 D HN 0.207 nan 8.370 nan 0.000 0.446 115 R N -0.335 120.172 120.500 0.011 0.000 2.092 115 R HA -0.044 4.295 4.340 -0.001 0.000 0.231 115 R C 1.974 178.287 176.300 0.021 0.000 1.119 115 R CA 1.014 57.125 56.100 0.019 0.000 0.970 115 R CB -0.207 30.102 30.300 0.016 0.000 0.864 115 R HN 0.185 nan 8.270 nan 0.000 0.440 116 N N 0.655 119.349 118.700 -0.011 0.000 2.216 116 N HA -0.059 4.681 4.740 -0.001 0.000 0.183 116 N C 1.580 177.052 175.510 -0.065 0.000 1.017 116 N CA 1.309 54.343 53.050 -0.028 0.000 0.861 116 N CB -0.177 38.250 38.487 -0.100 0.000 0.986 116 N HN 0.203 nan 8.380 nan 0.000 0.428 117 A N 1.217 123.970 122.820 -0.111 0.000 1.877 117 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 117 A C 2.022 179.648 177.584 0.070 0.000 1.186 117 A CA 1.100 53.073 52.037 -0.106 0.000 0.620 117 A CB -0.543 18.422 19.000 -0.060 0.000 0.822 117 A HN 0.192 nan 8.150 nan 0.000 0.443 118 Q N -0.272 119.574 119.800 0.075 0.000 2.217 118 Q HA -0.174 4.165 4.340 -0.001 0.000 0.209 118 Q C 2.256 178.322 176.000 0.109 0.000 0.988 118 Q CA 1.777 57.633 55.803 0.088 0.000 0.878 118 Q CB -0.702 28.072 28.738 0.060 0.000 0.909 118 Q HN 0.518 nan 8.270 nan 0.000 0.424 119 V N -0.052 119.946 119.914 0.140 0.000 2.346 119 V HA -0.184 3.935 4.120 -0.001 0.000 0.244 119 V C 1.989 178.222 176.094 0.232 0.000 1.037 119 V CA 1.251 63.657 62.300 0.175 0.000 1.029 119 V CB -0.609 31.331 31.823 0.194 0.000 0.663 119 V HN 0.143 nan 8.190 nan 0.000 0.454 120 F N 1.167 121.110 119.950 -0.011 0.000 2.126 120 F HA -0.194 4.332 4.527 -0.002 0.000 0.299 120 F C 2.464 178.250 175.800 -0.024 0.000 1.096 120 F CA 1.091 59.074 58.000 -0.027 0.000 1.255 120 F CB -1.303 37.659 39.000 -0.062 0.000 0.997 120 F HN 0.112 nan 8.300 nan 0.000 0.479 121 A N -0.481 122.450 122.820 0.184 0.000 1.940 121 A HA -0.282 4.037 4.320 -0.001 0.000 0.221 121 A C 2.235 179.835 177.584 0.026 0.000 1.190 121 A CA 2.052 54.148 52.037 0.099 0.000 0.647 121 A CB -0.640 18.419 19.000 0.099 0.000 0.821 121 A HN 0.365 nan 8.150 nan 0.000 0.457 122 Q N -0.929 118.884 119.800 0.023 0.000 2.123 122 Q HA 0.011 4.350 4.340 -0.001 0.000 0.196 122 Q C 2.408 178.336 176.000 -0.120 0.000 0.958 122 Q CA 1.347 57.133 55.803 -0.027 0.000 0.841 122 Q CB -0.743 28.006 28.738 0.019 0.000 0.915 122 Q HN 0.485 nan 8.270 nan 0.000 0.455 123 V N 0.480 120.330 119.914 -0.108 0.000 2.295 123 V HA -0.191 3.928 4.120 -0.001 0.000 0.246 123 V C 2.455 178.362 176.094 -0.312 0.000 1.049 123 V CA 1.330 63.504 62.300 -0.209 0.000 1.024 123 V CB -0.572 31.125 31.823 -0.210 0.000 0.648 123 V HN 0.075 nan 8.190 nan 0.000 0.447 124 V N 0.434 120.212 119.914 -0.227 0.000 2.307 124 V HA -0.120 3.999 4.120 -0.001 0.000 0.245 124 V C 0.129 176.115 176.094 -0.179 0.000 1.045 124 V CA 2.491 64.674 62.300 -0.194 0.000 1.024 124 V CB -1.599 30.157 31.823 -0.113 0.000 0.651 124 V HN 0.543 nan 8.190 nan 0.000 0.449 125 P HA -0.106 nan 4.420 nan 0.000 0.216 125 P C 1.618 178.793 177.300 -0.209 0.000 1.153 125 P CA 1.276 64.286 63.100 -0.150 0.000 0.844 125 P CB -0.106 31.522 31.700 -0.120 0.000 0.787 126 R N -0.474 119.824 120.500 -0.336 0.000 2.120 126 R HA -0.061 4.278 4.340 -0.001 0.000 0.234 126 R C 2.076 178.109 176.300 -0.445 0.000 1.123 126 R CA 1.027 56.839 56.100 -0.479 0.000 0.975 126 R CB -1.123 28.655 30.300 -0.870 0.000 0.866 126 R HN 0.103 nan 8.270 nan 0.000 0.446 127 V N 0.916 120.594 119.914 -0.394 0.000 2.453 127 V HA -0.166 3.953 4.120 -0.001 0.000 0.247 127 V C 2.040 178.072 176.094 -0.103 0.000 1.048 127 V CA 1.503 63.701 62.300 -0.171 0.000 1.049 127 V CB -0.309 31.440 31.823 -0.123 0.000 0.672 127 V HN 0.284 nan 8.190 nan 0.000 0.457 128 L N -0.117 121.037 121.223 -0.114 0.000 2.341 128 L HA -0.054 4.285 4.340 -0.001 0.000 0.214 128 L C 2.471 179.304 176.870 -0.062 0.000 1.115 128 L CA 1.138 55.934 54.840 -0.074 0.000 0.820 128 L CB -0.479 41.538 42.059 -0.069 0.000 0.944 128 L HN 0.390 nan 8.230 nan 0.000 0.452 129 E N 1.100 121.252 120.200 -0.080 0.000 2.085 129 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 129 E C 2.161 178.741 176.600 -0.034 0.000 0.994 129 E CA 1.601 57.967 56.400 -0.058 0.000 0.801 129 E CB 0.069 29.726 29.700 -0.072 0.000 0.743 129 E HN 0.420 nan 8.360 nan 0.000 0.453 130 A N 0.291 123.095 122.820 -0.028 0.000 1.911 130 A HA 0.463 4.783 4.320 -0.001 0.000 0.212 130 A C 1.127 178.708 177.584 -0.006 0.000 1.189 130 A CA 0.803 52.838 52.037 -0.003 0.000 0.639 130 A CB -0.006 19.008 19.000 0.024 0.000 0.839 130 A HN 0.336 nan 8.150 nan 0.000 0.449 131 A N -1.415 121.397 122.820 -0.014 0.000 2.414 131 A HA 0.573 4.892 4.320 -0.001 0.000 0.306 131 A C 0.280 177.851 177.584 -0.020 0.000 1.054 131 A CA -0.358 51.671 52.037 -0.013 0.000 0.724 131 A CB 0.733 19.726 19.000 -0.012 0.000 1.267 131 A HN 0.150 nan 8.150 nan 0.000 0.418 132 E N -0.906 119.287 120.200 -0.011 0.000 2.843 132 E HA -0.303 4.046 4.350 -0.001 0.000 0.266 132 E C 0.790 177.385 176.600 -0.008 0.000 1.296 132 E CA 1.487 57.883 56.400 -0.007 0.000 0.695 132 E CB -1.565 28.132 29.700 -0.004 0.000 1.300 132 E HN 0.990 nan 8.360 nan 0.000 0.430 133 A N 0.092 122.904 122.820 -0.013 0.000 2.304 133 A HA 0.408 4.727 4.320 -0.001 0.000 0.271 133 A C 0.330 177.905 177.584 -0.015 0.000 1.091 133 A CA -0.363 51.664 52.037 -0.016 0.000 0.812 133 A CB 1.058 20.045 19.000 -0.021 0.000 1.056 133 A HN -0.026 nan 8.150 nan 0.000 0.489 134 V N 2.791 122.695 119.914 -0.017 0.000 2.406 134 V HA 0.174 4.293 4.120 -0.001 0.000 0.272 134 V C 0.172 176.254 176.094 -0.021 0.000 1.043 134 V CA -0.120 62.170 62.300 -0.015 0.000 0.915 134 V CB 0.745 32.556 31.823 -0.020 0.000 0.988 134 V HN 0.659 nan 8.190 nan 0.000 0.466 135 L N 5.881 127.096 121.223 -0.013 0.000 2.360 135 L HA 0.316 4.655 4.340 -0.001 0.000 0.276 135 L C -0.335 176.527 176.870 -0.012 0.000 1.121 135 L CA -0.312 54.516 54.840 -0.019 0.000 0.845 135 L CB 0.838 42.891 42.059 -0.010 0.000 1.143 135 L HN 0.432 nan 8.230 nan 0.000 0.452 136 L N 5.676 126.885 121.223 -0.024 0.000 2.337 136 L HA 0.367 4.706 4.340 -0.001 0.000 0.269 136 L C -0.233 176.635 176.870 -0.003 0.000 1.018 136 L CA -0.305 54.522 54.840 -0.022 0.000 0.876 136 L CB 1.391 43.423 42.059 -0.044 0.000 1.236 136 L HN 0.194 nan 8.230 nan 0.000 0.436 137 V N 4.837 124.770 119.914 0.032 0.000 2.555 137 V HA 0.500 4.620 4.120 -0.001 0.000 0.286 137 V C 0.996 177.130 176.094 0.067 0.000 1.044 137 V CA 0.590 62.946 62.300 0.093 0.000 1.026 137 V CB 0.682 32.596 31.823 0.152 0.000 0.981 137 V HN 0.904 nan 8.190 nan 0.000 0.480 138 A N 3.317 126.195 122.820 0.096 0.000 1.977 138 A HA 0.238 4.557 4.320 -0.001 0.000 0.197 138 A C 1.301 178.928 177.584 0.072 0.000 1.554 138 A CA 0.709 52.779 52.037 0.055 0.000 1.037 138 A CB -0.109 18.909 19.000 0.029 0.000 1.083 138 A HN 0.812 nan 8.150 nan 0.000 0.471 139 T N 1.336 115.968 114.554 0.131 0.000 2.934 139 T HA 0.130 4.480 4.350 -0.001 0.000 0.306 139 T C -0.114 174.598 174.700 0.019 0.000 1.042 139 T CA -0.226 61.929 62.100 0.091 0.000 1.145 139 T CB -0.155 68.808 68.868 0.157 0.000 0.982 139 T HN 0.279 nan 8.240 nan 0.000 0.544 140 N N 4.748 123.456 118.700 0.013 0.000 2.530 140 N HA 0.371 5.111 4.740 -0.001 0.000 0.277 140 N C -2.545 172.943 175.510 -0.036 0.000 1.168 140 N CA -1.331 51.724 53.050 0.008 0.000 0.979 140 N CB 1.054 39.565 38.487 0.041 0.000 1.141 140 N HN 0.574 nan 8.380 nan 0.000 0.459 141 P HA 0.101 nan 4.420 nan 0.000 0.285 141 P C 1.191 178.491 177.300 0.000 0.000 1.259 141 P CA -0.554 62.550 63.100 0.007 0.000 0.794 141 P CB 0.853 32.554 31.700 0.002 0.000 0.940 142 V N 0.416 120.356 119.914 0.044 0.000 2.332 142 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 142 V C 1.438 177.539 176.094 0.013 0.000 1.055 142 V CA 1.969 64.281 62.300 0.021 0.000 1.038 142 V CB -1.273 30.555 31.823 0.008 0.000 0.651 142 V HN 0.399 nan 8.190 nan 0.000 0.450 143 D N 0.437 120.856 120.400 0.031 0.000 2.097 143 D HA -0.129 4.510 4.640 -0.001 0.000 0.195 143 D C 2.303 178.611 176.300 0.013 0.000 0.989 143 D CA 1.760 55.777 54.000 0.029 0.000 0.827 143 D CB -0.232 40.592 40.800 0.040 0.000 0.966 143 D HN 0.443 nan 8.370 nan 0.000 0.456 144 V N 0.989 120.895 119.914 -0.014 0.000 2.453 144 V HA -0.158 3.961 4.120 -0.001 0.000 0.247 144 V C 2.194 178.206 176.094 -0.135 0.000 1.048 144 V CA 1.032 63.306 62.300 -0.044 0.000 1.049 144 V CB -0.145 31.650 31.823 -0.046 0.000 0.672 144 V HN 0.076 nan 8.190 nan 0.000 0.457 145 M N -0.755 118.744 119.600 -0.170 0.000 2.254 145 M HA -0.083 4.396 4.480 -0.001 0.000 0.265 145 M C 2.163 178.360 176.300 -0.170 0.000 1.066 145 M CA 1.780 56.887 55.300 -0.322 0.000 1.123 145 M CB -1.518 30.858 32.600 -0.375 0.000 1.388 145 M HN 0.356 nan 8.290 nan 0.000 0.425 146 T N 0.134 114.669 114.554 -0.031 0.000 2.777 146 T HA -0.192 4.157 4.350 -0.001 0.000 0.266 146 T C 1.743 176.502 174.700 0.099 0.000 1.040 146 T CA 1.578 63.716 62.100 0.063 0.000 1.141 146 T CB -0.092 68.815 68.868 0.065 0.000 0.868 146 T HN 0.352 nan 8.240 nan 0.000 0.444 147 Q N 0.951 120.801 119.800 0.084 0.000 2.014 147 Q HA -0.141 4.198 4.340 -0.001 0.000 0.207 147 Q C 2.399 178.437 176.000 0.064 0.000 0.993 147 Q CA 2.327 58.236 55.803 0.177 0.000 0.850 147 Q CB -0.699 28.141 28.738 0.171 0.000 0.916 147 Q HN 0.448 nan 8.270 nan 0.000 0.417 148 V N -0.392 119.367 119.914 -0.258 0.000 2.594 148 V HA -0.167 3.952 4.120 -0.001 0.000 0.253 148 V C 1.890 177.895 176.094 -0.149 0.000 1.069 148 V CA 2.024 63.956 62.300 -0.614 0.000 1.082 148 V CB -1.065 29.910 31.823 -1.413 0.000 0.680 148 V HN 0.487 nan 8.190 nan 0.000 0.469 149 A N -0.010 122.837 122.820 0.044 0.000 1.835 149 A HA -0.192 4.127 4.320 -0.001 0.000 0.215 149 A C 2.214 179.866 177.584 0.113 0.000 1.199 149 A CA 2.015 54.166 52.037 0.189 0.000 0.615 149 A CB -1.390 17.771 19.000 0.267 0.000 0.838 149 A HN 0.883 nan 8.150 nan 0.000 0.444 150 Y N 0.932 121.242 120.300 0.017 0.000 2.029 150 Y HA -0.331 4.218 4.550 -0.001 0.000 0.269 150 Y C 2.413 178.270 175.900 -0.072 0.000 1.201 150 Y CA 2.516 60.591 58.100 -0.042 0.000 1.115 150 Y CB -0.547 37.866 38.460 -0.079 0.000 0.945 150 Y HN 0.269 nan 8.280 nan 0.000 0.497 151 R N -0.818 119.464 120.500 -0.364 0.000 2.193 151 R HA -0.129 4.211 4.340 -0.001 0.000 0.229 151 R C 1.937 178.123 176.300 -0.189 0.000 1.110 151 R CA 1.135 56.991 56.100 -0.408 0.000 0.988 151 R CB -0.328 29.985 30.300 0.022 0.000 0.871 151 R HN 0.336 nan 8.270 nan 0.000 0.458 152 L N 0.160 121.346 121.223 -0.062 0.000 2.162 152 L HA -0.046 4.293 4.340 -0.001 0.000 0.205 152 L C 2.321 179.147 176.870 -0.072 0.000 1.086 152 L CA 1.677 56.509 54.840 -0.013 0.000 0.778 152 L CB -0.695 41.398 42.059 0.057 0.000 0.928 152 L HN 0.124 nan 8.230 nan 0.000 0.446 153 S N -1.247 114.395 115.700 -0.097 0.000 2.527 153 S HA 0.082 4.551 4.470 -0.001 0.000 0.222 153 S C 1.704 176.246 174.600 -0.095 0.000 0.985 153 S CA 0.405 58.559 58.200 -0.077 0.000 0.921 153 S CB -0.465 62.715 63.200 -0.033 0.000 0.772 153 S HN 0.469 nan 8.310 nan 0.000 0.529 154 G N 1.090 109.789 108.800 -0.168 0.000 2.244 154 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.274 154 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.274 154 G C 0.044 174.899 174.900 -0.075 0.000 1.002 154 G CA 1.030 46.039 45.100 -0.152 0.000 0.740 154 G HN 0.561 nan 8.290 nan 0.000 0.516 155 L N -0.139 121.067 121.223 -0.027 0.000 2.488 155 L HA 0.529 4.868 4.340 -0.001 0.000 0.249 155 L C -1.569 175.388 176.870 0.145 0.000 1.151 155 L CA -2.333 52.537 54.840 0.051 0.000 0.806 155 L CB 0.411 42.505 42.059 0.058 0.000 1.261 155 L HN -0.139 nan 8.230 nan 0.000 0.484 156 P HA 0.087 nan 4.420 nan 0.000 0.271 156 P C -2.065 175.311 177.300 0.127 0.000 1.216 156 P CA -1.100 62.077 63.100 0.128 0.000 0.776 156 P CB 0.154 31.897 31.700 0.071 0.000 0.881 157 P HA -0.164 nan 4.420 nan 0.000 0.218 157 P C 1.287 178.546 177.300 -0.068 0.000 1.148 157 P CA 1.684 64.660 63.100 -0.206 0.000 0.822 157 P CB -0.321 31.270 31.700 -0.182 0.000 0.784 158 G N -0.495 108.302 108.800 -0.003 0.000 2.744 158 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.211 158 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.211 158 G C 1.674 176.582 174.900 0.014 0.000 1.143 158 G CA -0.076 45.026 45.100 0.004 0.000 0.788 158 G HN 0.172 nan 8.290 nan 0.000 0.534 159 R N -0.367 120.153 120.500 0.033 0.000 2.300 159 R HA 0.165 4.504 4.340 -0.001 0.000 0.199 159 R C -0.202 176.121 176.300 0.039 0.000 0.920 159 R CA 0.120 56.240 56.100 0.033 0.000 1.046 159 R CB 0.474 30.798 30.300 0.040 0.000 0.984 159 R HN 0.219 nan 8.270 nan 0.000 0.493 160 V N 1.912 121.861 119.914 0.059 0.000 2.378 160 V HA 0.300 4.419 4.120 -0.001 0.000 0.288 160 V C -0.400 175.723 176.094 0.050 0.000 1.016 160 V CA -0.632 61.711 62.300 0.071 0.000 0.840 160 V CB 2.103 34.011 31.823 0.141 0.000 0.994 160 V HN -0.237 nan 8.190 nan 0.000 0.431 161 V N 3.901 123.833 119.914 0.030 0.000 2.588 161 V HA 0.747 4.866 4.120 -0.001 0.000 0.304 161 V C 0.566 176.665 176.094 0.009 0.000 1.042 161 V CA -0.548 61.757 62.300 0.008 0.000 0.877 161 V CB 1.947 33.759 31.823 -0.020 0.000 0.996 161 V HN 0.865 nan 8.190 nan 0.000 0.425 162 G N 1.576 110.379 108.800 0.006 0.000 2.367 162 G HA2 0.444 4.403 3.960 -0.001 0.000 0.314 162 G HA3 0.444 4.403 3.960 -0.001 0.000 0.314 162 G C 1.039 175.917 174.900 -0.037 0.000 1.130 162 G CA 0.307 45.407 45.100 -0.000 0.000 0.864 162 G HN 0.957 nan 8.290 nan 0.000 0.486 163 S N 1.674 117.342 115.700 -0.052 0.000 2.387 163 S HA 0.001 4.470 4.470 -0.001 0.000 0.230 163 S C 2.163 176.692 174.600 -0.119 0.000 1.035 163 S CA 1.536 59.681 58.200 -0.092 0.000 1.014 163 S CB -0.866 62.272 63.200 -0.102 0.000 0.836 163 S HN 2.374 nan 8.310 nan 0.000 0.466 164 G N 0.757 109.485 108.800 -0.120 0.000 2.602 164 G HA2 -0.345 3.614 3.960 -0.001 0.000 0.310 164 G HA3 -0.345 3.614 3.960 -0.001 0.000 0.310 164 G C 0.744 175.546 174.900 -0.164 0.000 1.183 164 G CA 0.841 45.884 45.100 -0.095 0.000 0.979 164 G HN 0.731 nan 8.290 nan 0.000 0.545 165 T N 1.718 116.226 114.554 -0.076 0.000 3.085 165 T HA 0.354 4.703 4.350 -0.001 0.000 0.264 165 T C 2.234 176.916 174.700 -0.030 0.000 1.019 165 T CA 0.740 62.830 62.100 -0.016 0.000 0.910 165 T CB -0.109 68.772 68.868 0.022 0.000 1.059 165 T HN 0.741 nan 8.240 nan 0.000 0.542 166 I N -1.020 119.513 120.570 -0.061 0.000 2.264 166 I HA -0.144 4.025 4.170 -0.001 0.000 0.248 166 I C 1.928 178.045 176.117 0.000 0.000 1.111 166 I CA 1.431 62.721 61.300 -0.016 0.000 1.382 166 I CB -0.409 37.587 38.000 -0.008 0.000 1.060 166 I HN 0.105 nan 8.210 nan 0.000 0.418 167 L N 2.333 123.536 121.223 -0.033 0.000 2.056 167 L HA -0.187 4.152 4.340 -0.001 0.000 0.207 167 L C 2.102 179.009 176.870 0.061 0.000 1.078 167 L CA 2.362 57.207 54.840 0.009 0.000 0.749 167 L CB -0.982 41.070 42.059 -0.012 0.000 0.901 167 L HN 0.579 nan 8.230 nan 0.000 0.433 168 D N -4.048 116.406 120.400 0.090 0.000 2.305 168 D HA -0.078 4.561 4.640 -0.001 0.000 0.206 168 D C 1.857 178.232 176.300 0.124 0.000 0.974 168 D CA 0.755 54.821 54.000 0.110 0.000 0.871 168 D CB -0.688 40.186 40.800 0.122 0.000 0.947 168 D HN 0.050 nan 8.370 nan 0.000 0.516 169 T N 0.277 114.899 114.554 0.114 0.000 2.720 169 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 169 T C 2.074 176.857 174.700 0.139 0.000 1.037 169 T CA 1.858 64.052 62.100 0.156 0.000 1.144 169 T CB -0.495 68.415 68.868 0.070 0.000 0.864 169 T HN 0.358 nan 8.240 nan 0.000 0.444 170 A N 1.478 124.352 122.820 0.089 0.000 1.865 170 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 170 A C 2.246 179.878 177.584 0.080 0.000 1.191 170 A CA 2.251 54.331 52.037 0.070 0.000 0.623 170 A CB -0.618 18.417 19.000 0.058 0.000 0.826 170 A HN 0.421 nan 8.150 nan 0.000 0.444 171 R N -1.730 118.830 120.500 0.100 0.000 2.092 171 R HA -0.112 4.227 4.340 -0.001 0.000 0.231 171 R C 1.887 178.285 176.300 0.163 0.000 1.119 171 R CA 1.563 57.727 56.100 0.107 0.000 0.970 171 R CB -0.587 29.770 30.300 0.095 0.000 0.864 171 R HN 0.447 nan 8.270 nan 0.000 0.440 172 F N 1.444 121.379 119.950 -0.025 0.000 2.091 172 F HA -0.179 4.347 4.527 -0.002 0.000 0.299 172 F C 1.777 177.530 175.800 -0.079 0.000 1.103 172 F CA 1.816 59.769 58.000 -0.079 0.000 1.228 172 F CB -0.451 38.476 39.000 -0.122 0.000 0.984 172 F HN -0.028 nan 8.300 nan 0.000 0.477 173 R N -0.168 120.272 120.500 -0.100 0.000 2.148 173 R HA -0.021 4.319 4.340 -0.001 0.000 0.227 173 R C 2.401 178.650 176.300 -0.084 0.000 1.103 173 R CA 0.996 56.974 56.100 -0.203 0.000 0.983 173 R CB -0.621 29.609 30.300 -0.116 0.000 0.874 173 R HN 0.356 nan 8.270 nan 0.000 0.451 174 A N 1.222 124.042 122.820 -0.000 0.000 1.825 174 A HA -0.116 4.203 4.320 -0.001 0.000 0.214 174 A C 2.088 179.701 177.584 0.049 0.000 1.206 174 A CA 1.071 53.124 52.037 0.027 0.000 0.609 174 A CB -0.750 18.277 19.000 0.047 0.000 0.851 174 A HN 0.163 nan 8.150 nan 0.000 0.445 175 L N -0.980 120.293 121.223 0.084 0.000 2.043 175 L HA -0.226 4.113 4.340 -0.001 0.000 0.212 175 L C 2.558 179.506 176.870 0.130 0.000 1.075 175 L CA 1.135 56.046 54.840 0.118 0.000 0.752 175 L CB -0.720 41.426 42.059 0.145 0.000 0.891 175 L HN 0.362 nan 8.230 nan 0.000 0.432 176 L N 0.151 121.417 121.223 0.071 0.000 2.079 176 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 176 L C 2.623 179.547 176.870 0.090 0.000 1.081 176 L CA 2.059 56.924 54.840 0.042 0.000 0.752 176 L CB -0.813 41.128 42.059 -0.197 0.000 0.896 176 L HN 0.193 nan 8.230 nan 0.000 0.433 177 A N -1.681 121.162 122.820 0.037 0.000 2.014 177 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 177 A C 2.283 179.919 177.584 0.088 0.000 1.163 177 A CA 1.271 53.336 52.037 0.046 0.000 0.652 177 A CB -0.447 18.551 19.000 -0.003 0.000 0.808 177 A HN 0.528 nan 8.150 nan 0.000 0.449 178 E N -1.408 118.855 120.200 0.104 0.000 2.047 178 E HA -0.207 4.142 4.350 -0.001 0.000 0.191 178 E C 1.784 178.463 176.600 0.132 0.000 0.987 178 E CA 1.316 57.777 56.400 0.102 0.000 0.799 178 E CB -0.267 29.498 29.700 0.108 0.000 0.752 178 E HN 0.716 nan 8.360 nan 0.000 0.449 179 Y N 0.231 120.568 120.300 0.062 0.000 2.263 179 Y HA -0.111 4.438 4.550 -0.001 0.000 0.292 179 Y C 1.569 177.512 175.900 0.071 0.000 1.130 179 Y CA 0.832 58.974 58.100 0.070 0.000 1.179 179 Y CB 0.157 38.675 38.460 0.097 0.000 0.998 179 Y HN 0.082 nan 8.280 nan 0.000 0.532 180 L N 1.465 122.856 121.223 0.280 0.000 2.627 180 L HA 0.097 4.436 4.340 -0.001 0.000 0.233 180 L C 0.647 177.595 176.870 0.130 0.000 1.144 180 L CA 0.741 55.719 54.840 0.231 0.000 0.892 180 L CB -1.230 41.060 42.059 0.386 0.000 1.039 180 L HN 0.253 nan 8.230 nan 0.000 0.442 181 R N -1.132 119.404 120.500 0.059 0.000 3.627 181 R HA -0.171 4.168 4.340 -0.001 0.000 0.281 181 R C 0.187 176.528 176.300 0.069 0.000 1.140 181 R CA 0.926 57.046 56.100 0.033 0.000 0.761 181 R CB -2.352 27.939 30.300 -0.015 0.000 1.181 181 R HN 0.338 nan 8.270 nan 0.000 0.472 182 V N -4.784 115.186 119.914 0.093 0.000 3.139 182 V HA 0.933 5.052 4.120 -0.001 0.000 0.310 182 V C -0.319 175.789 176.094 0.024 0.000 1.260 182 V CA -0.438 61.906 62.300 0.074 0.000 1.064 182 V CB 2.172 34.056 31.823 0.102 0.000 1.160 182 V HN 0.127 nan 8.190 nan 0.000 0.470 183 A N 0.640 123.455 122.820 -0.007 0.000 2.260 183 A HA 0.751 5.070 4.320 -0.001 0.000 0.308 183 A C -1.453 176.101 177.584 -0.051 0.000 1.254 183 A CA -1.475 50.550 52.037 -0.020 0.000 0.874 183 A CB 0.464 19.453 19.000 -0.017 0.000 1.153 183 A HN 0.772 nan 8.150 nan 0.000 0.527 184 P HA -0.259 nan 4.420 nan 0.000 0.219 184 P C 0.952 178.215 177.300 -0.062 0.000 1.158 184 P CA 1.604 64.675 63.100 -0.048 0.000 0.895 184 P CB 0.159 31.849 31.700 -0.016 0.000 0.792 185 Q N -1.455 118.324 119.800 -0.036 0.000 2.515 185 Q HA -0.042 4.297 4.340 -0.001 0.000 0.215 185 Q C 1.882 177.861 176.000 -0.035 0.000 0.983 185 Q CA 1.219 57.013 55.803 -0.015 0.000 0.905 185 Q CB -0.789 27.949 28.738 0.000 0.000 0.961 185 Q HN 0.212 nan 8.270 nan 0.000 0.503 186 S N -1.272 114.344 115.700 -0.139 0.000 2.505 186 S HA 0.147 4.616 4.470 -0.001 0.000 0.216 186 S C 0.228 174.431 174.600 -0.662 0.000 1.018 186 S CA -0.298 57.717 58.200 -0.309 0.000 0.911 186 S CB 0.763 63.826 63.200 -0.227 0.000 0.818 186 S HN 0.028 nan 8.310 nan 0.000 0.497 187 V N 3.911 123.562 119.914 -0.438 0.000 2.370 187 V HA 0.133 4.252 4.120 -0.001 0.000 0.257 187 V C -0.530 175.331 176.094 -0.388 0.000 1.064 187 V CA -0.111 61.917 62.300 -0.453 0.000 0.975 187 V CB -0.572 31.069 31.823 -0.302 0.000 1.067 187 V HN 0.453 nan 8.190 nan 0.000 0.485 188 H N 3.777 122.708 119.070 -0.232 0.000 2.882 188 H HA 0.678 5.233 4.556 -0.001 0.000 0.258 188 H C 0.315 175.402 175.328 -0.402 0.000 1.579 188 H CA 0.066 55.962 56.048 -0.254 0.000 1.340 188 H CB 0.517 30.136 29.762 -0.238 0.000 1.645 188 H HN 0.741 nan 8.280 nan 0.000 0.541 189 A N 2.356 124.993 122.820 -0.305 0.000 2.475 189 A HA 0.616 4.935 4.320 -0.001 0.000 0.301 189 A C -1.684 175.895 177.584 -0.008 0.000 1.059 189 A CA -0.760 51.039 52.037 -0.397 0.000 0.710 189 A CB 1.490 20.076 19.000 -0.691 0.000 1.288 189 A HN 0.355 nan 8.150 nan 0.000 0.408 190 Y N 0.146 120.457 120.300 0.019 0.000 2.485 190 Y HA 0.609 5.158 4.550 -0.001 0.000 0.345 190 Y C -0.021 175.980 175.900 0.169 0.000 0.998 190 Y CA -1.742 56.410 58.100 0.088 0.000 1.059 190 Y CB 1.942 40.415 38.460 0.022 0.000 1.234 190 Y HN 0.408 nan 8.280 nan 0.000 0.461 191 V N 4.699 124.781 119.914 0.279 0.000 2.483 191 V HA 0.545 4.664 4.120 -0.001 0.000 0.295 191 V C -0.158 175.976 176.094 0.067 0.000 1.035 191 V CA -0.658 61.698 62.300 0.094 0.000 0.896 191 V CB 1.518 33.354 31.823 0.022 0.000 0.986 191 V HN 0.574 nan 8.190 nan 0.000 0.447 192 L N 3.202 124.449 121.223 0.040 0.000 2.283 192 L HA 0.949 5.288 4.340 -0.001 0.000 0.259 192 L C 0.920 177.802 176.870 0.020 0.000 1.027 192 L CA -0.045 54.813 54.840 0.031 0.000 0.828 192 L CB 1.890 43.977 42.059 0.045 0.000 1.380 192 L HN 0.857 nan 8.230 nan 0.000 0.425 193 G N 0.855 109.663 108.800 0.014 0.000 2.509 193 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.256 193 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.256 193 G C -0.210 174.705 174.900 0.025 0.000 1.152 193 G CA 0.308 45.417 45.100 0.016 0.000 0.951 193 G HN 0.842 nan 8.290 nan 0.000 0.559 194 E N 0.488 120.703 120.200 0.025 0.000 2.398 194 E HA 0.341 4.690 4.350 -0.001 0.000 0.263 194 E C -0.025 176.615 176.600 0.068 0.000 1.046 194 E CA -0.181 56.240 56.400 0.036 0.000 0.908 194 E CB 0.332 30.039 29.700 0.012 0.000 0.963 194 E HN 0.663 nan 8.360 nan 0.000 0.431 195 H N 2.924 121.988 119.070 -0.010 0.000 3.014 195 H HA 0.433 4.988 4.556 -0.002 0.000 0.266 195 H C -0.162 175.160 175.328 -0.010 0.000 1.455 195 H CA 0.903 56.944 56.048 -0.011 0.000 1.402 195 H CB -0.117 29.640 29.762 -0.008 0.000 1.626 195 H HN 0.643 nan 8.280 nan 0.000 0.520 196 G N 2.879 111.523 108.800 -0.261 0.000 2.399 196 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.256 196 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.256 196 G C -0.077 174.748 174.900 -0.126 0.000 1.236 196 G CA -0.124 44.844 45.100 -0.220 0.000 0.914 196 G HN 0.347 nan 8.290 nan 0.000 0.482 197 D N 0.458 120.808 120.400 -0.084 0.000 2.117 197 D HA -0.088 4.551 4.640 -0.001 0.000 0.197 197 D C 2.682 178.958 176.300 -0.040 0.000 0.987 197 D CA 2.078 56.044 54.000 -0.056 0.000 0.829 197 D CB -0.184 40.592 40.800 -0.040 0.000 0.961 197 D HN 0.448 nan 8.370 nan 0.000 0.460 198 S N 0.605 116.287 115.700 -0.030 0.000 2.607 198 S HA -0.064 4.405 4.470 -0.001 0.000 0.224 198 S C 0.655 175.245 174.600 -0.016 0.000 0.969 198 S CA -0.358 57.832 58.200 -0.016 0.000 0.927 198 S CB -0.622 62.574 63.200 -0.007 0.000 0.772 198 S HN 0.359 nan 8.310 nan 0.000 0.533 199 E N 0.874 121.057 120.200 -0.028 0.000 2.467 199 E HA 0.152 4.501 4.350 -0.001 0.000 0.264 199 E C -0.994 175.588 176.600 -0.030 0.000 1.020 199 E CA -0.434 55.951 56.400 -0.025 0.000 0.945 199 E CB 0.491 30.168 29.700 -0.038 0.000 0.942 199 E HN 0.103 nan 8.360 nan 0.000 0.449 200 V N 4.185 124.085 119.914 -0.024 0.000 2.326 200 V HA 0.133 4.252 4.120 -0.001 0.000 0.281 200 V C -0.212 175.839 176.094 -0.071 0.000 1.015 200 V CA -0.786 61.502 62.300 -0.021 0.000 0.823 200 V CB 0.709 32.542 31.823 0.017 0.000 1.009 200 V HN 0.551 nan 8.190 nan 0.000 0.436 201 L N 5.431 126.552 121.223 -0.171 0.000 2.410 201 L HA 0.197 4.536 4.340 -0.001 0.000 0.273 201 L C 0.250 177.011 176.870 -0.182 0.000 1.144 201 L CA 0.675 55.257 54.840 -0.430 0.000 0.863 201 L CB 1.181 42.731 42.059 -0.848 0.000 1.140 201 L HN 0.403 nan 8.230 nan 0.000 0.463 202 V N 5.002 124.888 119.914 -0.047 0.000 2.304 202 V HA 0.038 4.158 4.120 -0.001 0.000 0.262 202 V C 0.291 176.444 176.094 0.099 0.000 1.061 202 V CA -0.224 62.122 62.300 0.077 0.000 0.872 202 V CB 0.172 32.052 31.823 0.095 0.000 1.077 202 V HN 0.818 nan 8.190 nan 0.000 0.480 203 W N 2.239 123.636 121.300 0.162 0.000 2.441 203 W HA -0.113 4.546 4.660 -0.002 0.000 0.302 203 W C 2.613 179.177 176.519 0.075 0.000 1.191 203 W CA 1.274 58.713 57.345 0.157 0.000 1.327 203 W CB -0.390 29.137 29.460 0.111 0.000 1.128 203 W HN 0.667 nan 8.180 nan 0.000 0.522 204 S N 0.665 116.536 115.700 0.287 0.000 2.392 204 S HA -0.316 4.153 4.470 -0.001 0.000 0.225 204 S C 1.824 176.483 174.600 0.099 0.000 1.041 204 S CA 2.065 60.362 58.200 0.163 0.000 1.100 204 S CB -1.589 61.682 63.200 0.120 0.000 1.029 204 S HN 0.261 nan 8.310 nan 0.000 0.424 205 S N 2.410 118.146 115.700 0.060 0.000 2.561 205 S HA 0.452 4.921 4.470 -0.001 0.000 0.225 205 S C 0.839 175.416 174.600 -0.038 0.000 0.977 205 S CA 0.110 58.316 58.200 0.009 0.000 0.926 205 S CB -0.858 62.339 63.200 -0.006 0.000 0.769 205 S HN 0.832 nan 8.310 nan 0.000 0.533 206 A N 1.116 123.913 122.820 -0.038 0.000 2.498 206 A HA 0.478 4.797 4.320 -0.001 0.000 0.239 206 A C 0.240 177.767 177.584 -0.096 0.000 1.068 206 A CA 0.001 51.965 52.037 -0.122 0.000 0.766 206 A CB 0.135 19.048 19.000 -0.144 0.000 1.003 206 A HN 0.622 nan 8.150 nan 0.000 0.497 207 Q N -0.179 119.537 119.800 -0.140 0.000 2.456 207 Q HA 0.531 4.870 4.340 -0.001 0.000 0.284 207 Q C -0.095 175.759 176.000 -0.243 0.000 1.061 207 Q CA -0.278 55.450 55.803 -0.125 0.000 0.799 207 Q CB 2.178 30.882 28.738 -0.057 0.000 1.445 207 Q HN 0.979 nan 8.270 nan 0.000 0.411 208 V N -1.643 118.074 119.914 -0.329 0.000 3.356 208 V HA 0.287 4.407 4.120 -0.001 0.000 0.274 208 V C -2.159 173.640 176.094 -0.491 0.000 1.631 208 V CA -0.181 61.779 62.300 -0.567 0.000 1.025 208 V CB 0.104 31.422 31.823 -0.842 0.000 0.840 208 V HN 0.495 nan 8.190 nan 0.000 0.419 209 P HA 0.084 nan 4.420 nan 0.000 0.304 209 P C 1.406 178.751 177.300 0.075 0.000 1.332 209 P CA 0.523 63.648 63.100 0.041 0.000 0.807 209 P CB 0.050 31.781 31.700 0.052 0.000 1.545 210 L N -1.386 119.934 121.223 0.161 0.000 2.724 210 L HA -0.383 3.956 4.340 -0.001 0.000 0.206 210 L C 2.163 179.110 176.870 0.129 0.000 1.092 210 L CA 2.110 57.036 54.840 0.143 0.000 0.852 210 L CB -1.024 41.093 42.059 0.096 0.000 0.901 210 L HN 0.421 nan 8.230 nan 0.000 0.455 211 E N -1.729 118.545 120.200 0.123 0.000 2.021 211 E HA -0.297 4.052 4.350 -0.001 0.000 0.200 211 E C 1.963 178.647 176.600 0.141 0.000 1.015 211 E CA 1.841 58.306 56.400 0.110 0.000 0.824 211 E CB -0.341 29.422 29.700 0.105 0.000 0.762 211 E HN 0.530 nan 8.360 nan 0.000 0.454 212 F N 1.288 121.254 119.950 0.027 0.000 2.085 212 F HA -0.323 4.203 4.527 -0.001 0.000 0.299 212 F C 2.217 178.041 175.800 0.040 0.000 1.096 212 F CA 1.835 59.849 58.000 0.023 0.000 1.227 212 F CB -0.474 38.534 39.000 0.013 0.000 0.983 212 F HN -0.005 nan 8.300 nan 0.000 0.482 213 A N -0.347 122.555 122.820 0.137 0.000 2.019 213 A HA -0.103 4.216 4.320 -0.001 0.000 0.219 213 A C 2.071 179.654 177.584 -0.002 0.000 1.164 213 A CA 2.050 54.132 52.037 0.075 0.000 0.644 213 A CB -1.433 17.691 19.000 0.207 0.000 0.805 213 A HN 0.541 nan 8.150 nan 0.000 0.449 214 E N -0.474 119.728 120.200 0.003 0.000 2.046 214 E HA 0.254 4.603 4.350 -0.001 0.000 0.190 214 E C 1.764 178.328 176.600 -0.060 0.000 0.982 214 E CA 1.218 57.610 56.400 -0.012 0.000 0.800 214 E CB -0.813 nan 29.700 nan 0.000 0.756 214 E HN 1.059 nan 8.360 nan 0.000 0.449 215 A N -0.434 122.327 122.820 -0.098 0.000 2.734 215 A HA 0.549 4.868 4.320 -0.001 0.000 0.279 215 A C 1.461 178.905 177.584 -0.233 0.000 1.386 215 A CA 0.461 52.423 52.037 -0.125 0.000 0.987 215 A CB -0.190 18.762 19.000 -0.081 0.000 1.041 215 A HN 0.162 nan 8.150 nan 0.000 0.569 216 R N -1.048 119.299 120.500 -0.254 0.000 2.544 216 R HA 0.260 4.599 4.340 -0.001 0.000 0.426 216 R C 0.891 177.079 176.300 -0.187 0.000 0.943 216 R CA 0.628 56.541 56.100 -0.312 0.000 1.162 216 R CB -0.313 29.650 30.300 -0.561 0.000 1.588 216 R HN 0.720 nan 8.270 nan 0.000 0.563 217 G N 0.542 109.266 108.800 -0.127 0.000 2.390 217 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.299 217 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.299 217 G C 0.335 175.180 174.900 -0.092 0.000 1.002 217 G CA 0.596 45.643 45.100 -0.089 0.000 0.979 217 G HN 0.608 nan 8.290 nan 0.000 0.513 218 A N -1.248 121.527 122.820 -0.076 0.000 2.709 218 A HA 0.846 5.165 4.320 -0.001 0.000 0.241 218 A C 0.977 178.637 177.584 0.126 0.000 0.879 218 A CA 0.997 52.998 52.037 -0.061 0.000 1.120 218 A CB -0.056 18.838 19.000 -0.177 0.000 1.226 218 A HN 2.165 nan 8.150 nan 0.000 0.468 219 A N 0.041 122.914 122.820 0.089 0.000 2.586 219 A HA 0.381 4.700 4.320 -0.001 0.000 0.231 219 A C 0.114 177.817 177.584 0.199 0.000 1.055 219 A CA 0.751 52.857 52.037 0.115 0.000 0.756 219 A CB -0.005 19.028 19.000 0.055 0.000 0.988 219 A HN 1.505 nan 8.150 nan 0.000 0.509 220 L N 2.862 124.163 121.223 0.130 0.000 2.417 220 L HA 0.382 4.721 4.340 -0.001 0.000 0.259 220 L C 0.546 177.375 176.870 -0.068 0.000 1.023 220 L CA -0.384 54.486 54.840 0.050 0.000 0.901 220 L CB 0.728 42.759 42.059 -0.046 0.000 1.227 220 L HN 0.887 nan 8.230 nan 0.000 0.454 221 S N 3.122 118.803 115.700 -0.030 0.000 2.572 221 S HA 0.202 4.671 4.470 -0.001 0.000 0.267 221 S C -1.796 172.723 174.600 -0.136 0.000 1.361 221 S CA -0.709 57.454 58.200 -0.061 0.000 1.009 221 S CB 0.230 63.419 63.200 -0.019 0.000 0.888 221 S HN 0.514 nan 8.310 nan 0.000 0.553 222 P HA -0.079 nan 4.420 nan 0.000 0.216 222 P C 1.096 178.306 177.300 -0.150 0.000 1.150 222 P CA 1.239 64.229 63.100 -0.182 0.000 0.837 222 P CB -0.027 31.593 31.700 -0.133 0.000 0.786 223 E N -0.591 119.556 120.200 -0.089 0.000 2.110 223 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 223 E C 1.811 178.381 176.600 -0.050 0.000 0.988 223 E CA 1.021 57.389 56.400 -0.054 0.000 0.804 223 E CB -1.001 28.684 29.700 -0.025 0.000 0.745 223 E HN 0.292 nan 8.360 nan 0.000 0.458 224 D N 0.100 120.459 120.400 -0.067 0.000 2.123 224 D HA -0.148 4.491 4.640 -0.001 0.000 0.196 224 D C 1.950 178.182 176.300 -0.112 0.000 0.992 224 D CA 0.849 54.793 54.000 -0.093 0.000 0.833 224 D CB -0.038 40.649 40.800 -0.188 0.000 0.954 224 D HN 0.110 nan 8.370 nan 0.000 0.455 225 R N 0.409 120.797 120.500 -0.187 0.000 2.066 225 R HA -0.073 4.266 4.340 -0.001 0.000 0.232 225 R C 2.336 178.628 176.300 -0.013 0.000 1.131 225 R CA 1.153 57.114 56.100 -0.232 0.000 0.955 225 R CB -0.179 29.726 30.300 -0.659 0.000 0.851 225 R HN 0.060 nan 8.270 nan 0.000 0.432 226 A N 0.968 123.756 122.820 -0.054 0.000 1.877 226 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 226 A C 2.109 179.714 177.584 0.035 0.000 1.186 226 A CA 1.450 53.484 52.037 -0.004 0.000 0.620 226 A CB -0.556 18.429 19.000 -0.025 0.000 0.822 226 A HN 0.264 nan 8.150 nan 0.000 0.443 227 R N -0.239 120.278 120.500 0.029 0.000 2.143 227 R HA -0.207 4.132 4.340 -0.001 0.000 0.239 227 R C 2.211 178.558 176.300 0.079 0.000 1.126 227 R CA 2.280 58.409 56.100 0.048 0.000 0.927 227 R CB -0.541 29.788 30.300 0.048 0.000 0.860 227 R HN 0.715 nan 8.270 nan 0.000 0.433 228 I N -0.246 120.398 120.570 0.123 0.000 2.493 228 I HA -0.214 3.955 4.170 -0.001 0.000 0.254 228 I C 1.591 177.787 176.117 0.131 0.000 1.160 228 I CA 2.096 63.495 61.300 0.165 0.000 1.445 228 I CB -0.377 37.778 38.000 0.258 0.000 1.086 228 I HN 0.240 nan 8.210 nan 0.000 0.433 229 D N 1.515 122.001 120.400 0.144 0.000 2.088 229 D HA -0.326 4.313 4.640 -0.001 0.000 0.191 229 D C 2.214 178.522 176.300 0.013 0.000 0.992 229 D CA 1.897 55.934 54.000 0.062 0.000 0.831 229 D CB -0.274 40.582 40.800 0.094 0.000 0.973 229 D HN 0.401 nan 8.370 nan 0.000 0.447 230 E N 0.021 120.237 120.200 0.027 0.000 2.130 230 E HA -0.170 4.179 4.350 -0.001 0.000 0.196 230 E C 2.127 178.737 176.600 0.017 0.000 0.998 230 E CA 1.529 57.938 56.400 0.015 0.000 0.806 230 E CB -0.751 28.961 29.700 0.019 0.000 0.738 230 E HN 0.422 nan 8.360 nan 0.000 0.459 231 G N 0.194 109.014 108.800 0.034 0.000 2.443 231 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.219 231 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.219 231 G C 1.692 176.612 174.900 0.033 0.000 1.131 231 G CA 0.853 45.978 45.100 0.041 0.000 0.775 231 G HN 0.259 nan 8.290 nan 0.000 0.547 232 V N -0.254 119.668 119.914 0.014 0.000 2.725 232 V HA 0.094 4.213 4.120 -0.001 0.000 0.247 232 V C 2.584 178.669 176.094 -0.015 0.000 1.058 232 V CA 1.438 63.738 62.300 0.001 0.000 1.080 232 V CB -0.091 31.694 31.823 -0.065 0.000 0.713 232 V HN 0.332 nan 8.190 nan 0.000 0.465 233 R N 0.362 120.844 120.500 -0.031 0.000 2.080 233 R HA 0.059 4.398 4.340 -0.001 0.000 0.222 233 R C 1.993 178.267 176.300 -0.043 0.000 1.107 233 R CA 0.950 57.021 56.100 -0.048 0.000 0.980 233 R CB 0.095 30.367 30.300 -0.046 0.000 0.879 233 R HN 0.340 nan 8.270 nan 0.000 0.439 234 R N -0.578 119.910 120.500 -0.020 0.000 2.466 234 R HA 0.247 4.586 4.340 -0.001 0.000 0.279 234 R C 0.997 177.294 176.300 -0.005 0.000 0.976 234 R CA 0.269 56.360 56.100 -0.016 0.000 1.081 234 R CB 1.009 31.305 30.300 -0.007 0.000 1.215 234 R HN 0.129 nan 8.270 nan 0.000 0.546 235 A N 0.778 123.600 122.820 0.003 0.000 2.169 235 A HA 0.130 4.449 4.320 -0.001 0.000 0.212 235 A C 2.104 179.698 177.584 0.016 0.000 1.153 235 A CA 1.004 53.051 52.037 0.016 0.000 0.756 235 A CB -0.060 18.959 19.000 0.031 0.000 0.813 235 A HN 0.349 nan 8.150 nan 0.000 0.471 236 A N -1.048 121.775 122.820 0.005 0.000 1.832 236 A HA -0.128 4.192 4.320 -0.001 0.000 0.214 236 A C 2.199 179.782 177.584 -0.000 0.000 1.200 236 A CA 1.737 53.777 52.037 0.004 0.000 0.610 236 A CB -1.528 17.457 19.000 -0.024 0.000 0.842 236 A HN 0.924 nan 8.150 nan 0.000 0.444 237 Y N 0.602 120.898 120.300 -0.008 0.000 1.997 237 Y HA -0.373 4.177 4.550 -0.001 0.000 0.265 237 Y C 2.700 178.601 175.900 0.002 0.000 1.193 237 Y CA 2.469 60.566 58.100 -0.004 0.000 1.106 237 Y CB -0.916 37.540 38.460 -0.006 0.000 0.940 237 Y HN 0.572 nan 8.280 nan 0.000 0.494 238 R N -0.345 120.158 120.500 0.004 0.000 2.091 238 R HA -0.156 4.183 4.340 -0.001 0.000 0.238 238 R C 2.380 178.684 176.300 0.006 0.000 1.136 238 R CA 2.242 58.346 56.100 0.007 0.000 0.959 238 R CB -0.500 29.807 30.300 0.011 0.000 0.856 238 R HN 0.544 nan 8.270 nan 0.000 0.437 239 I N 0.301 120.872 120.570 0.003 0.000 2.333 239 I HA -0.206 3.963 4.170 -0.001 0.000 0.246 239 I C 2.289 178.403 176.117 -0.005 0.000 1.106 239 I CA 0.696 61.993 61.300 -0.005 0.000 1.411 239 I CB -0.140 37.849 38.000 -0.019 0.000 1.082 239 I HN 0.112 nan 8.210 nan 0.000 0.420 240 I N 1.470 122.041 120.570 0.001 0.000 2.091 240 I HA -0.335 3.834 4.170 -0.001 0.000 0.239 240 I C 3.130 179.254 176.117 0.013 0.000 1.061 240 I CA 2.329 63.634 61.300 0.009 0.000 1.317 240 I CB -1.396 36.610 38.000 0.010 0.000 1.031 240 I HN 0.324 nan 8.210 nan 0.000 0.401 241 E N 0.890 121.097 120.200 0.010 0.000 2.065 241 E HA -0.214 4.135 4.350 -0.001 0.000 0.201 241 E C 2.072 178.681 176.600 0.015 0.000 1.016 241 E CA 1.642 58.049 56.400 0.012 0.000 0.818 241 E CB -1.367 28.339 29.700 0.010 0.000 0.749 241 E HN 0.618 nan 8.360 nan 0.000 0.453 242 G N -0.955 107.854 108.800 0.015 0.000 3.678 242 G HA2 0.383 4.342 3.960 -0.001 0.000 0.287 242 G HA3 0.383 4.342 3.960 -0.001 0.000 0.287 242 G C 0.704 175.619 174.900 0.024 0.000 1.280 242 G CA 0.705 45.816 45.100 0.018 0.000 1.118 242 G HN 0.439 nan 8.290 nan 0.000 0.563 243 K N -1.835 118.582 120.400 0.029 0.000 1.636 243 K HA 0.090 4.409 4.320 -0.001 0.000 0.111 243 K C 1.200 177.835 176.600 0.058 0.000 2.185 243 K CA 1.195 57.508 56.287 0.043 0.000 1.003 243 K CB -0.656 31.862 32.500 0.030 0.000 2.340 243 K HN 0.802 nan 8.250 nan 0.000 0.365 244 G N 1.084 109.911 108.800 0.044 0.000 2.604 244 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.205 244 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.205 244 G C 0.125 175.060 174.900 0.058 0.000 1.186 244 G CA 0.220 45.352 45.100 0.053 0.000 0.753 244 G HN 0.963 nan 8.290 nan 0.000 0.526 245 A N -1.312 121.555 122.820 0.079 0.000 2.567 245 A HA 0.906 5.226 4.320 -0.001 0.000 0.289 245 A C -0.363 177.218 177.584 -0.005 0.000 1.177 245 A CA 0.865 52.949 52.037 0.079 0.000 0.694 245 A CB 1.177 20.264 19.000 0.145 0.000 1.292 245 A HN 1.550 nan 8.150 nan 0.000 0.425 246 T N -0.955 113.600 114.554 0.003 0.000 2.855 246 T HA 0.642 4.991 4.350 -0.001 0.000 0.281 246 T C -0.166 174.522 174.700 -0.021 0.000 1.007 246 T CA 0.436 62.470 62.100 -0.110 0.000 1.009 246 T CB 0.619 69.471 68.868 -0.027 0.000 0.983 246 T HN 1.339 nan 8.240 nan 0.000 0.455 247 Y N 2.011 122.276 120.300 -0.059 0.000 2.623 247 Y HA 0.286 4.835 4.550 -0.001 0.000 0.274 247 Y C 1.333 177.207 175.900 -0.044 0.000 1.126 247 Y CA -0.475 57.563 58.100 -0.103 0.000 1.061 247 Y CB -0.247 38.088 38.460 -0.208 0.000 1.370 247 Y HN 0.514 nan 8.280 nan 0.000 0.537 248 Y N 2.438 122.693 120.300 -0.075 0.000 2.181 248 Y HA 0.051 4.600 4.550 -0.001 0.000 0.288 248 Y C 2.589 178.505 175.900 0.026 0.000 1.146 248 Y CA 1.544 59.673 58.100 0.048 0.000 1.164 248 Y CB -0.913 37.529 38.460 -0.031 0.000 0.982 248 Y HN 0.382 nan 8.280 nan 0.000 0.515 249 G N 0.134 109.014 108.800 0.134 0.000 2.705 249 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.214 249 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.214 249 G C 1.669 176.608 174.900 0.064 0.000 1.321 249 G CA 0.961 46.109 45.100 0.080 0.000 0.826 249 G HN 0.301 nan 8.290 nan 0.000 0.595 250 I N 2.234 122.828 120.570 0.041 0.000 2.285 250 I HA -0.209 3.960 4.170 -0.001 0.000 0.253 250 I C 2.658 178.793 176.117 0.029 0.000 1.104 250 I CA 1.775 63.085 61.300 0.017 0.000 1.372 250 I CB -0.745 37.262 38.000 0.013 0.000 1.057 250 I HN 0.177 nan 8.210 nan 0.000 0.431 251 G N -0.677 108.166 108.800 0.072 0.000 2.422 251 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.218 251 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.218 251 G C 1.693 176.630 174.900 0.062 0.000 1.146 251 G CA 0.782 45.929 45.100 0.079 0.000 0.769 251 G HN 0.636 nan 8.290 nan 0.000 0.547 252 A N 0.677 123.539 122.820 0.069 0.000 1.898 252 A HA 0.282 4.601 4.320 -0.001 0.000 0.214 252 A C 2.666 180.256 177.584 0.009 0.000 1.183 252 A CA 1.814 53.878 52.037 0.044 0.000 0.622 252 A CB -0.838 18.193 19.000 0.052 0.000 0.824 252 A HN 0.467 nan 8.150 nan 0.000 0.444 253 G N -0.367 108.435 108.800 0.004 0.000 2.448 253 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.218 253 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.218 253 G C 1.528 176.389 174.900 -0.065 0.000 1.135 253 G CA 0.833 45.918 45.100 -0.025 0.000 0.784 253 G HN 0.399 nan 8.290 nan 0.000 0.543 254 L N 0.609 121.803 121.223 -0.049 0.000 2.017 254 L HA -0.049 4.290 4.340 -0.001 0.000 0.208 254 L C 3.372 180.200 176.870 -0.070 0.000 1.073 254 L CA 1.059 55.861 54.840 -0.064 0.000 0.745 254 L CB -0.333 41.703 42.059 -0.038 0.000 0.894 254 L HN 0.296 nan 8.230 nan 0.000 0.432 255 A N -0.163 122.632 122.820 -0.042 0.000 2.024 255 A HA -0.251 4.068 4.320 -0.001 0.000 0.220 255 A C 2.300 179.845 177.584 -0.065 0.000 1.164 255 A CA 1.829 53.842 52.037 -0.041 0.000 0.643 255 A CB -0.446 18.545 19.000 -0.016 0.000 0.806 255 A HN 0.301 nan 8.150 nan 0.000 0.451 256 R N -1.004 119.449 120.500 -0.079 0.000 2.127 256 R HA 0.108 4.447 4.340 -0.001 0.000 0.217 256 R C 1.565 177.738 176.300 -0.213 0.000 1.074 256 R CA 0.901 56.942 56.100 -0.099 0.000 0.991 256 R CB -0.588 29.677 30.300 -0.058 0.000 0.895 256 R HN 0.354 nan 8.270 nan 0.000 0.450 257 L N -0.296 120.766 121.223 -0.267 0.000 2.156 257 L HA -0.007 4.332 4.340 -0.001 0.000 0.208 257 L C 2.055 178.792 176.870 -0.221 0.000 1.095 257 L CA 1.127 55.749 54.840 -0.363 0.000 0.770 257 L CB -0.532 41.346 42.059 -0.301 0.000 0.914 257 L HN 0.003 nan 8.230 nan 0.000 0.439 258 V N -0.614 119.214 119.914 -0.143 0.000 2.515 258 V HA -0.233 3.886 4.120 -0.001 0.000 0.250 258 V C 2.729 178.771 176.094 -0.087 0.000 1.058 258 V CA 1.380 63.622 62.300 -0.097 0.000 1.064 258 V CB -0.635 31.145 31.823 -0.071 0.000 0.675 258 V HN 0.441 nan 8.190 nan 0.000 0.461 259 R N 0.430 120.874 120.500 -0.093 0.000 2.061 259 R HA -0.157 4.182 4.340 -0.001 0.000 0.230 259 R C 2.405 178.673 176.300 -0.054 0.000 1.140 259 R CA 1.760 57.822 56.100 -0.064 0.000 0.940 259 R CB -0.550 29.719 30.300 -0.052 0.000 0.839 259 R HN 0.454 nan 8.270 nan 0.000 0.429 260 A N 1.432 124.206 122.820 -0.078 0.000 1.892 260 A HA -0.200 4.119 4.320 -0.001 0.000 0.218 260 A C 2.254 179.816 177.584 -0.037 0.000 1.188 260 A CA 1.773 53.787 52.037 -0.038 0.000 0.631 260 A CB -0.640 18.314 19.000 -0.076 0.000 0.822 260 A HN 0.397 nan 8.150 nan 0.000 0.447 261 I N -0.487 120.044 120.570 -0.066 0.000 2.142 261 I HA -0.270 3.900 4.170 -0.001 0.000 0.240 261 I C 2.428 178.527 176.117 -0.029 0.000 1.078 261 I CA 1.332 62.605 61.300 -0.046 0.000 1.343 261 I CB -0.434 37.532 38.000 -0.056 0.000 1.046 261 I HN 0.301 nan 8.210 nan 0.000 0.405 262 L N 0.326 121.529 121.223 -0.033 0.000 2.079 262 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 262 L C 2.447 179.309 176.870 -0.014 0.000 1.081 262 L CA 1.951 56.778 54.840 -0.023 0.000 0.752 262 L CB -1.021 41.023 42.059 -0.026 0.000 0.896 262 L HN 0.444 nan 8.230 nan 0.000 0.433 263 T N -4.854 109.692 114.554 -0.013 0.000 3.169 263 T HA 0.016 4.365 4.350 -0.001 0.000 0.250 263 T C 0.639 175.340 174.700 0.002 0.000 1.111 263 T CA 0.157 62.254 62.100 -0.004 0.000 1.010 263 T CB -0.202 68.665 68.868 -0.002 0.000 0.984 263 T HN 0.265 nan 8.240 nan 0.000 0.537 264 D N 1.300 121.701 120.400 0.002 0.000 2.686 264 D HA -0.190 4.449 4.640 -0.001 0.000 0.235 264 D C 0.782 177.092 176.300 0.016 0.000 1.160 264 D CA 0.779 54.784 54.000 0.007 0.000 0.645 264 D CB -1.326 39.477 40.800 0.005 0.000 1.039 264 D HN 0.682 nan 8.370 nan 0.000 0.423 265 E N 0.461 120.677 120.200 0.027 0.000 2.051 265 E HA -0.199 4.150 4.350 -0.001 0.000 0.192 265 E C 0.591 177.218 176.600 0.044 0.000 0.991 265 E CA 1.399 57.826 56.400 0.045 0.000 0.799 265 E CB 0.044 29.795 29.700 0.085 0.000 0.748 265 E HN 0.471 nan 8.360 nan 0.000 0.449 266 K N -0.601 119.831 120.400 0.052 0.000 3.150 266 K HA -0.160 4.159 4.320 -0.001 0.000 0.267 266 K C -0.220 176.401 176.600 0.036 0.000 1.028 266 K CA 0.150 56.461 56.287 0.040 0.000 0.753 266 K CB -1.760 30.750 32.500 0.018 0.000 1.288 266 K HN 0.265 nan 8.250 nan 0.000 0.473 267 G N -0.177 108.675 108.800 0.087 0.000 2.437 267 G HA2 0.523 4.482 3.960 -0.001 0.000 0.319 267 G HA3 0.523 4.482 3.960 -0.001 0.000 0.319 267 G C -0.205 174.653 174.900 -0.070 0.000 1.158 267 G CA -0.730 44.368 45.100 -0.003 0.000 0.899 267 G HN 0.072 nan 8.290 nan 0.000 0.502 268 V N 1.707 121.459 119.914 -0.270 0.000 2.389 268 V HA 0.276 4.395 4.120 -0.001 0.000 0.264 268 V C -0.858 174.904 176.094 -0.554 0.000 1.049 268 V CA -0.175 61.961 62.300 -0.273 0.000 0.932 268 V CB -0.788 30.927 31.823 -0.180 0.000 1.011 268 V HN 0.522 nan 8.190 nan 0.000 0.475 269 Y N 1.585 121.783 120.300 -0.170 0.000 2.485 269 Y HA 0.450 5.000 4.550 -0.001 0.000 0.345 269 Y C 0.980 176.723 175.900 -0.261 0.000 0.998 269 Y CA -1.220 56.756 58.100 -0.207 0.000 1.059 269 Y CB 1.789 40.170 38.460 -0.132 0.000 1.234 269 Y HN 0.578 nan 8.280 nan 0.000 0.461 270 T N 0.327 114.783 114.554 -0.164 0.000 3.455 270 T HA 0.451 4.800 4.350 -0.001 0.000 0.286 270 T C -0.147 174.508 174.700 -0.075 0.000 1.157 270 T CA -0.571 61.423 62.100 -0.177 0.000 1.090 270 T CB -1.502 67.245 68.868 -0.201 0.000 1.112 270 T HN 0.529 nan 8.240 nan 0.000 0.779 271 V N -0.133 119.748 119.914 -0.055 0.000 2.975 271 V HA 0.766 4.885 4.120 -0.001 0.000 0.318 271 V C 0.248 176.315 176.094 -0.045 0.000 1.077 271 V CA -1.085 61.187 62.300 -0.046 0.000 1.000 271 V CB 1.761 33.559 31.823 -0.042 0.000 1.066 271 V HN 0.550 nan 8.190 nan 0.000 0.452 272 S N 1.685 117.366 115.700 -0.032 0.000 2.489 272 S HA 0.783 5.252 4.470 -0.001 0.000 0.277 272 S C -0.132 174.465 174.600 -0.006 0.000 1.230 272 S CA 0.297 58.487 58.200 -0.016 0.000 1.053 272 S CB -0.118 63.083 63.200 0.001 0.000 0.955 272 S HN 1.827 nan 8.310 nan 0.000 0.488 273 A N 4.025 126.839 122.820 -0.010 0.000 2.594 273 A HA 0.604 4.923 4.320 -0.001 0.000 0.295 273 A C -0.966 176.621 177.584 0.005 0.000 1.071 273 A CA -0.816 51.224 52.037 0.005 0.000 0.685 273 A CB 0.580 19.571 19.000 -0.015 0.000 1.285 273 A HN 0.839 nan 8.150 nan 0.000 0.405 274 F N 2.483 122.330 119.950 -0.171 0.000 2.546 274 F HA 0.374 4.901 4.527 -0.001 0.000 0.388 274 F C 1.041 176.737 175.800 -0.173 0.000 1.051 274 F CA 1.522 59.388 58.000 -0.223 0.000 1.130 274 F CB 0.434 39.078 39.000 -0.593 0.000 1.044 274 F HN 0.582 nan 8.300 nan 0.000 0.553 275 T N 6.732 120.990 114.554 -0.493 0.000 2.794 275 T HA 0.415 4.764 4.350 -0.001 0.000 0.280 275 T C -1.838 172.550 174.700 -0.520 0.000 0.987 275 T CA -2.182 59.708 62.100 -0.351 0.000 0.993 275 T CB 1.872 70.654 68.868 -0.143 0.000 0.939 275 T HN 0.362 nan 8.240 nan 0.000 0.449 276 P HA -0.011 nan 4.420 nan 0.000 0.215 276 P C -0.151 177.073 177.300 -0.127 0.000 1.153 276 P CA 1.168 64.164 63.100 -0.174 0.000 0.853 276 P CB 0.138 31.826 31.700 -0.019 0.000 0.788 277 E N -1.426 118.728 120.200 -0.078 0.000 2.311 277 E HA 0.433 4.782 4.350 -0.001 0.000 0.281 277 E C -1.824 174.771 176.600 -0.008 0.000 0.905 277 E CA -0.917 55.453 56.400 -0.050 0.000 0.778 277 E CB 1.310 30.983 29.700 -0.045 0.000 1.240 277 E HN -0.304 nan 8.360 nan 0.000 0.410 278 V N 3.316 123.226 119.914 -0.007 0.000 2.409 278 V HA 0.360 4.479 4.120 -0.001 0.000 0.290 278 V C -0.024 176.081 176.094 0.019 0.000 1.017 278 V CA -0.983 61.344 62.300 0.045 0.000 0.841 278 V CB 1.346 33.194 31.823 0.041 0.000 1.003 278 V HN 0.918 nan 8.190 nan 0.000 0.426 279 E N 3.702 123.912 120.200 0.015 0.000 2.122 279 E HA -0.314 4.035 4.350 -0.001 0.000 0.198 279 E C 1.385 177.977 176.600 -0.012 0.000 1.352 279 E CA 1.262 57.661 56.400 -0.002 0.000 0.705 279 E CB -1.046 28.667 29.700 0.021 0.000 1.084 279 E HN 1.571 nan 8.360 nan 0.000 0.337 280 G N -1.990 106.795 108.800 -0.024 0.000 2.254 280 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.225 280 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.225 280 G C 0.348 175.234 174.900 -0.024 0.000 1.003 280 G CA -0.035 45.050 45.100 -0.024 0.000 0.622 280 G HN 0.326 nan 8.290 nan 0.000 0.507 281 V N 2.736 122.637 119.914 -0.022 0.000 2.465 281 V HA 0.639 4.759 4.120 -0.001 0.000 0.279 281 V C 0.376 176.447 176.094 -0.037 0.000 1.045 281 V CA -0.823 61.462 62.300 -0.025 0.000 0.938 281 V CB 1.624 33.436 31.823 -0.019 0.000 0.986 281 V HN 0.238 nan 8.190 nan 0.000 0.467 282 L N 4.718 125.922 121.223 -0.033 0.000 2.275 282 L HA 0.514 4.853 4.340 -0.001 0.000 0.288 282 L C 0.506 177.348 176.870 -0.047 0.000 1.046 282 L CA 0.048 54.867 54.840 -0.035 0.000 0.805 282 L CB 0.051 42.108 42.059 -0.004 0.000 1.193 282 L HN 0.896 nan 8.230 nan 0.000 0.426 286 S N 5.757 121.459 115.700 0.004 0.000 2.438 286 S HA 0.860 5.329 4.470 -0.001 0.000 0.316 286 S C -0.731 173.876 174.600 0.011 0.000 1.084 286 S CA -0.502 57.712 58.200 0.024 0.000 1.107 286 S CB 0.887 64.158 63.200 0.118 0.000 0.981 286 S HN 0.908 nan 8.310 nan 0.000 0.466 287 L N 0.099 121.314 121.223 -0.013 0.000 2.502 287 L HA 0.778 5.117 4.340 -0.001 0.000 0.253 287 L C -0.353 176.505 176.870 -0.020 0.000 1.070 287 L CA -0.941 53.896 54.840 -0.005 0.000 0.871 287 L CB 0.651 42.708 42.059 -0.004 0.000 1.487 287 L HN 0.290 nan 8.230 nan 0.000 0.408 288 S N 1.027 116.719 115.700 -0.014 0.000 2.537 288 S HA 0.855 5.324 4.470 -0.001 0.000 0.275 288 S C -0.313 174.252 174.600 -0.058 0.000 1.272 288 S CA -0.440 57.740 58.200 -0.034 0.000 1.050 288 S CB 0.399 63.586 63.200 -0.020 0.000 0.961 288 S HN 0.510 nan 8.310 nan 0.000 0.496 289 L N 2.633 123.797 121.223 -0.099 0.000 2.359 289 L HA 0.506 4.845 4.340 -0.001 0.000 0.256 289 L C -2.701 174.070 176.870 -0.165 0.000 1.026 289 L CA -2.942 51.812 54.840 -0.145 0.000 0.828 289 L CB 2.466 44.375 42.059 -0.251 0.000 1.406 289 L HN 0.335 nan 8.230 nan 0.000 0.413 290 P HA 0.215 nan 4.420 nan 0.000 0.270 290 P C -1.258 175.949 177.300 -0.154 0.000 1.242 290 P CA 0.072 63.044 63.100 -0.213 0.000 0.768 290 P CB 0.363 32.028 31.700 -0.058 0.000 0.820 291 R N 2.917 123.342 120.500 -0.124 0.000 2.854 291 R HA 0.587 4.926 4.340 -0.001 0.000 0.271 291 R C -0.268 176.016 176.300 -0.027 0.000 0.994 291 R CA -1.142 54.913 56.100 -0.075 0.000 0.945 291 R CB 2.002 32.265 30.300 -0.062 0.000 1.194 291 R HN 0.386 nan 8.270 nan 0.000 0.476 292 I N 3.119 123.682 120.570 -0.011 0.000 2.291 292 I HA 0.151 4.320 4.170 -0.001 0.000 0.290 292 I C -0.621 175.518 176.117 0.038 0.000 1.050 292 I CA -0.661 60.647 61.300 0.013 0.000 1.245 292 I CB 0.884 38.885 38.000 0.002 0.000 1.405 292 I HN 0.140 nan 8.210 nan 0.000 0.478 293 L N 7.063 128.340 121.223 0.090 0.000 2.295 293 L HA 0.876 5.215 4.340 -0.001 0.000 0.285 293 L C 0.139 177.042 176.870 0.056 0.000 1.035 293 L CA 0.345 55.227 54.840 0.070 0.000 0.806 293 L CB 1.067 43.174 42.059 0.079 0.000 1.214 293 L HN 0.637 nan 8.230 nan 0.000 0.426 294 G N 2.462 111.274 108.800 0.020 0.000 2.706 294 G HA2 0.500 4.460 3.960 -0.001 0.000 0.307 294 G HA3 0.500 4.460 3.960 -0.001 0.000 0.307 294 G C 0.114 175.014 174.900 -0.001 0.000 1.307 294 G CA -0.068 45.040 45.100 0.013 0.000 0.790 294 G HN 0.777 nan 8.290 nan 0.000 0.503 295 A N -0.987 121.833 122.820 0.000 0.000 2.084 295 A HA 0.191 4.510 4.320 -0.001 0.000 0.221 295 A C 2.156 179.738 177.584 -0.003 0.000 1.161 295 A CA 2.550 54.585 52.037 -0.004 0.000 0.653 295 A CB -0.576 18.423 19.000 -0.001 0.000 0.802 295 A HN 1.552 nan 8.150 nan 0.000 0.457 296 G N -2.519 106.282 108.800 0.001 0.000 3.088 296 G HA2 0.470 4.429 3.960 -0.001 0.000 0.217 296 G HA3 0.470 4.429 3.960 -0.001 0.000 0.217 296 G C 0.876 175.778 174.900 0.002 0.000 1.159 296 G CA 0.652 45.754 45.100 0.003 0.000 0.760 296 G HN 1.566 nan 8.290 nan 0.000 0.550 297 G N -0.632 108.166 108.800 -0.003 0.000 2.443 297 G HA2 0.090 4.049 3.960 -0.001 0.000 0.209 297 G HA3 0.090 4.049 3.960 -0.001 0.000 0.209 297 G C 0.033 174.932 174.900 -0.002 0.000 1.176 297 G CA 0.146 45.242 45.100 -0.005 0.000 1.074 297 G HN 1.343 nan 8.290 nan 0.000 0.577 298 V N -0.939 118.974 119.914 -0.002 0.000 2.649 298 V HA 0.814 4.933 4.120 -0.001 0.000 0.292 298 V C 0.192 176.289 176.094 0.004 0.000 1.055 298 V CA 0.251 62.551 62.300 -0.001 0.000 1.023 298 V CB 1.159 32.975 31.823 -0.011 0.000 0.992 298 V HN 0.937 nan 8.190 nan 0.000 0.480 302 T N -0.299 114.246 114.554 -0.015 0.000 2.908 302 T HA 0.639 4.988 4.350 -0.001 0.000 0.290 302 T C -0.589 174.071 174.700 -0.067 0.000 1.034 302 T CA -0.432 61.611 62.100 -0.096 0.000 1.010 302 T CB 1.900 70.664 68.868 -0.173 0.000 1.068 302 T HN 0.765 nan 8.240 nan 0.000 0.481 303 V N 3.209 123.038 119.914 -0.141 0.000 2.327 303 V HA 0.305 4.425 4.120 -0.001 0.000 0.272 303 V C -1.246 174.815 176.094 -0.055 0.000 1.019 303 V CA -0.982 61.299 62.300 -0.032 0.000 0.814 303 V CB -0.093 31.736 31.823 0.011 0.000 1.040 303 V HN 0.824 nan 8.190 nan 0.000 0.440 304 Y N 5.089 125.409 120.300 0.032 0.000 2.531 304 Y HA 0.461 5.010 4.550 -0.002 0.000 0.347 304 Y C -1.548 174.371 175.900 0.033 0.000 1.024 304 Y CA -1.668 56.451 58.100 0.033 0.000 1.306 304 Y CB 0.540 39.010 38.460 0.017 0.000 1.149 304 Y HN 0.474 nan 8.280 nan 0.000 0.527 305 P HA 0.153 nan 4.420 nan 0.000 0.284 305 P C -0.562 176.790 177.300 0.088 0.000 1.258 305 P CA -0.930 62.224 63.100 0.090 0.000 0.824 305 P CB 1.351 33.089 31.700 0.063 0.000 1.038 306 S N 1.899 117.631 115.700 0.054 0.000 2.465 306 S HA 0.143 4.612 4.470 -0.001 0.000 0.307 306 S C 0.359 174.993 174.600 0.057 0.000 1.187 306 S CA -0.413 57.817 58.200 0.051 0.000 1.141 306 S CB -1.319 61.901 63.200 0.033 0.000 1.108 306 S HN 0.229 nan 8.310 nan 0.000 0.525 307 L N 3.700 124.964 121.223 0.067 0.000 2.479 307 L HA 0.422 4.761 4.340 -0.001 0.000 0.248 307 L C 1.050 177.957 176.870 0.061 0.000 1.205 307 L CA -0.746 54.137 54.840 0.071 0.000 0.817 307 L CB 0.497 42.600 42.059 0.075 0.000 1.162 307 L HN 0.655 nan 8.230 nan 0.000 0.486 308 S N -0.952 114.788 115.700 0.066 0.000 2.722 308 S HA 0.395 4.864 4.470 -0.001 0.000 0.292 308 S C -2.031 172.595 174.600 0.042 0.000 1.135 308 S CA -1.308 56.924 58.200 0.054 0.000 1.003 308 S CB 1.591 64.828 63.200 0.062 0.000 1.067 308 S HN 0.340 nan 8.310 nan 0.000 0.546 309 P HA -0.106 nan 4.420 nan 0.000 0.217 309 P C 1.085 178.401 177.300 0.026 0.000 1.148 309 P CA 1.383 64.497 63.100 0.023 0.000 0.834 309 P CB 0.109 31.819 31.700 0.016 0.000 0.783 310 E N -0.704 119.515 120.200 0.031 0.000 2.102 310 E HA -0.095 4.254 4.350 -0.001 0.000 0.190 310 E C 1.796 178.423 176.600 0.044 0.000 0.971 310 E CA 0.443 56.862 56.400 0.032 0.000 0.821 310 E CB -0.063 29.655 29.700 0.029 0.000 0.777 310 E HN 0.288 nan 8.360 nan 0.000 0.460 311 E N 0.350 120.586 120.200 0.060 0.000 2.268 311 E HA -0.196 4.153 4.350 -0.001 0.000 0.195 311 E C 2.096 178.732 176.600 0.059 0.000 0.995 311 E CA 0.901 57.345 56.400 0.073 0.000 0.836 311 E CB 0.007 29.766 29.700 0.097 0.000 0.763 311 E HN 0.243 nan 8.360 nan 0.000 0.491 312 R N 1.227 121.757 120.500 0.049 0.000 2.075 312 R HA -0.010 4.330 4.340 -0.001 0.000 0.220 312 R C 2.292 178.611 176.300 0.031 0.000 1.118 312 R CA 0.902 57.028 56.100 0.043 0.000 0.986 312 R CB -0.437 29.886 30.300 0.038 0.000 0.884 312 R HN -0.063 nan 8.270 nan 0.000 0.439 313 E N 1.834 122.049 120.200 0.024 0.000 2.130 313 E HA -0.242 4.107 4.350 -0.001 0.000 0.196 313 E C 1.757 178.368 176.600 0.019 0.000 0.998 313 E CA 1.785 58.195 56.400 0.017 0.000 0.806 313 E CB -0.184 29.523 29.700 0.013 0.000 0.738 313 E HN 0.468 nan 8.360 nan 0.000 0.459 314 A N 1.702 124.537 122.820 0.026 0.000 1.841 314 A HA -0.207 4.112 4.320 -0.001 0.000 0.216 314 A C 2.340 179.938 177.584 0.024 0.000 1.199 314 A CA 1.891 53.943 52.037 0.025 0.000 0.621 314 A CB -1.058 17.963 19.000 0.035 0.000 0.835 314 A HN 0.383 nan 8.150 nan 0.000 0.445 315 L N 0.075 121.317 121.223 0.032 0.000 2.042 315 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 315 L C 2.434 179.320 176.870 0.026 0.000 1.076 315 L CA 2.648 57.508 54.840 0.033 0.000 0.749 315 L CB -0.796 41.293 42.059 0.049 0.000 0.893 315 L HN 0.533 nan 8.230 nan 0.000 0.432 316 R N -0.572 119.942 120.500 0.023 0.000 2.097 316 R HA -0.279 4.060 4.340 -0.001 0.000 0.236 316 R C 2.479 178.785 176.300 0.009 0.000 1.135 316 R CA 2.107 58.215 56.100 0.014 0.000 0.934 316 R CB -0.413 29.892 30.300 0.009 0.000 0.846 316 R HN 0.274 nan 8.270 nan 0.000 0.431 317 R N 0.371 120.876 120.500 0.009 0.000 2.091 317 R HA -0.103 4.236 4.340 -0.001 0.000 0.238 317 R C 2.374 178.678 176.300 0.008 0.000 1.136 317 R CA 2.081 58.184 56.100 0.006 0.000 0.959 317 R CB -0.926 29.378 30.300 0.006 0.000 0.856 317 R HN 0.310 nan 8.270 nan 0.000 0.437 318 S N -0.616 115.090 115.700 0.010 0.000 2.369 318 S HA -0.248 4.221 4.470 -0.001 0.000 0.225 318 S C 1.937 176.544 174.600 0.012 0.000 1.043 318 S CA 1.779 59.986 58.200 0.010 0.000 1.074 318 S CB -0.670 62.538 63.200 0.012 0.000 0.962 318 S HN 0.564 nan 8.310 nan 0.000 0.433 319 A N 1.019 123.846 122.820 0.011 0.000 1.908 319 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 319 A C 1.966 179.554 177.584 0.008 0.000 1.181 319 A CA 1.852 53.893 52.037 0.008 0.000 0.627 319 A CB -0.821 18.182 19.000 0.004 0.000 0.818 319 A HN 0.738 nan 8.150 nan 0.000 0.445 320 E N -0.518 119.685 120.200 0.004 0.000 2.085 320 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 320 E C 1.899 178.506 176.600 0.012 0.000 0.994 320 E CA 1.413 57.814 56.400 0.002 0.000 0.801 320 E CB -0.304 29.393 29.700 -0.003 0.000 0.743 320 E HN 0.740 nan 8.360 nan 0.000 0.453 321 I N 0.700 121.279 120.570 0.015 0.000 2.235 321 I HA -0.242 3.927 4.170 -0.001 0.000 0.241 321 I C 2.394 178.531 176.117 0.034 0.000 1.085 321 I CA 0.705 62.018 61.300 0.021 0.000 1.378 321 I CB -0.136 37.872 38.000 0.014 0.000 1.076 321 I HN 0.061 nan 8.210 nan 0.000 0.415 322 L N 0.814 122.057 121.223 0.032 0.000 2.043 322 L HA -0.276 4.063 4.340 -0.001 0.000 0.212 322 L C 2.603 179.514 176.870 0.068 0.000 1.075 322 L CA 1.677 56.543 54.840 0.043 0.000 0.752 322 L CB -0.544 41.536 42.059 0.035 0.000 0.891 322 L HN 0.229 nan 8.230 nan 0.000 0.432 323 K N -0.187 120.250 120.400 0.062 0.000 2.057 323 K HA -0.213 4.106 4.320 -0.001 0.000 0.207 323 K C 2.141 178.821 176.600 0.133 0.000 1.049 323 K CA 1.247 57.588 56.287 0.090 0.000 0.931 323 K CB -0.088 32.442 32.500 0.049 0.000 0.714 323 K HN 0.067 nan 8.250 nan 0.000 0.440 324 E N 0.589 120.847 120.200 0.096 0.000 2.051 324 E HA -0.155 4.194 4.350 -0.001 0.000 0.192 324 E C 1.901 178.604 176.600 0.171 0.000 0.991 324 E CA 1.287 57.764 56.400 0.128 0.000 0.799 324 E CB -0.380 29.363 29.700 0.072 0.000 0.748 324 E HN 0.418 nan 8.360 nan 0.000 0.449 325 A N 1.370 124.260 122.820 0.117 0.000 1.869 325 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 325 A C 2.461 180.125 177.584 0.133 0.000 1.203 325 A CA 3.015 55.112 52.037 0.100 0.000 0.638 325 A CB -0.976 18.062 19.000 0.065 0.000 0.831 325 A HN 0.344 nan 8.150 nan 0.000 0.450 326 A N -1.738 121.179 122.820 0.162 0.000 1.898 326 A HA -0.010 4.310 4.320 -0.001 0.000 0.216 326 A C 2.095 179.838 177.584 0.265 0.000 1.181 326 A CA 1.576 53.741 52.037 0.213 0.000 0.620 326 A CB -0.721 18.419 19.000 0.232 0.000 0.819 326 A HN 0.777 nan 8.150 nan 0.000 0.442 327 F N 1.055 121.079 119.950 0.123 0.000 2.216 327 F HA -0.043 4.483 4.527 -0.002 0.000 0.300 327 F C 2.289 178.129 175.800 0.067 0.000 1.085 327 F CA 1.130 59.185 58.000 0.091 0.000 1.326 327 F CB -0.118 38.920 39.000 0.064 0.000 1.027 327 F HN 0.228 nan 8.300 nan 0.000 0.497 328 A N -0.432 122.469 122.820 0.134 0.000 2.119 328 A HA -0.039 4.280 4.320 -0.001 0.000 0.217 328 A C 1.860 179.425 177.584 -0.031 0.000 1.153 328 A CA 1.206 53.264 52.037 0.036 0.000 0.692 328 A CB -0.702 18.363 19.000 0.109 0.000 0.799 328 A HN 0.440 nan 8.150 nan 0.000 0.458 329 L N -1.796 119.448 121.223 0.034 0.000 2.463 329 L HA 0.359 4.698 4.340 -0.001 0.000 0.219 329 L C 1.303 178.201 176.870 0.047 0.000 1.088 329 L CA 1.480 56.387 54.840 0.112 0.000 0.849 329 L CB 0.057 42.254 42.059 0.231 0.000 1.012 329 L HN 0.667 nan 8.230 nan 0.000 0.468 330 G N -1.556 107.159 108.800 -0.141 0.000 2.237 330 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.153 330 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.153 330 G C -0.154 174.302 174.900 -0.740 0.000 1.039 330 G CA -0.033 44.784 45.100 -0.472 0.000 0.719 330 G HN 0.160 nan 8.290 nan 0.000 0.491 331 F N 0.000 119.922 119.950 -0.046 0.000 2.286 331 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 331 F CA 0.000 58.026 58.000 0.043 0.000 1.383 331 F CB 0.000 39.026 39.000 0.043 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574