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 2hae_1_A DATA FIRST_RESID 2 DATA SEQUENCE DALELHRFLK GKIRTALPVE KVDRETLSLL YTPGVADVAR ACAEDPEKTY DATA SEQUENCE VYTSRWNTVA VVSDGSAVLG LGNIGPYGAL PVMEGKAFLF KAFADIDAFP DATA SEQUENCE ICLSESEEEK IISIVKSLEP SFGGINLEDI GAPKCFRILQ RLSEEMNIPV DATA SEQUENCE FHDDQQGTAV VVSAAFLNAL KLTEKKIEEV KVVVNGIGAA GYNIVKFLLD DATA SEQUENCE LGVKNVVAVD RKGILNENDP ETCLNEYXXE IARITNPERL SGDLETALEG DATA SEQUENCE ADFFIGVSRG NILKPEWIKK MSRKPVIFAL ANPVPEIDPE LAREAGAFIV DATA SEQUENCE ATGRSDHPNQ VNNLLAFPGI MKGAVEKRSK ITKNMLLSAV EAIARSCEPE DATA SEQUENCE PERIIPEAFD MKVHLNVYTA VKGSA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.315 176.300 0.025 0.000 2.045 2 D CA 0.000 54.002 54.000 0.004 0.000 0.868 2 D CB 0.000 40.801 40.800 0.002 0.000 0.688 3 A N 3.464 126.299 122.820 0.026 0.000 1.863 3 A HA -0.221 4.092 4.320 -0.011 0.000 0.218 3 A C 2.197 179.824 177.584 0.073 0.000 1.233 3 A CA 1.980 54.048 52.037 0.052 0.000 0.655 3 A CB -1.002 17.985 19.000 -0.021 0.000 0.839 3 A HN 0.684 nan 8.150 nan 0.000 0.454 4 L N -0.847 120.370 121.223 -0.010 0.000 2.021 4 L HA -0.304 4.029 4.340 -0.011 0.000 0.215 4 L C 2.749 179.667 176.870 0.080 0.000 1.074 4 L CA 2.211 57.046 54.840 -0.007 0.000 0.760 4 L CB -0.585 41.463 42.059 -0.019 0.000 0.889 4 L HN 0.559 nan 8.230 nan 0.000 0.433 5 E N -0.442 119.804 120.200 0.076 0.000 2.047 5 E HA -0.186 4.157 4.350 -0.011 0.000 0.191 5 E C 2.171 178.860 176.600 0.147 0.000 0.987 5 E CA 0.838 57.296 56.400 0.096 0.000 0.799 5 E CB -0.101 29.634 29.700 0.058 0.000 0.752 5 E HN 0.394 nan 8.360 nan 0.000 0.449 6 L N 0.693 121.992 121.223 0.125 0.000 2.450 6 L HA -0.161 4.173 4.340 -0.011 0.000 0.224 6 L C 1.823 178.778 176.870 0.141 0.000 1.149 6 L CA 1.385 56.290 54.840 0.107 0.000 0.816 6 L CB -0.775 41.308 42.059 0.041 0.000 0.932 6 L HN 0.222 nan 8.230 nan 0.000 0.449 7 H N -0.498 118.610 119.070 0.064 0.000 2.320 7 H HA -0.002 4.547 4.556 -0.011 0.000 0.309 7 H C 2.356 177.723 175.328 0.065 0.000 1.057 7 H CA 1.162 57.239 56.048 0.048 0.000 1.374 7 H CB 0.073 29.845 29.762 0.017 0.000 1.421 7 H HN 0.037 nan 8.280 nan 0.000 0.532 8 R N -0.080 120.536 120.500 0.193 0.000 2.170 8 R HA -0.183 4.151 4.340 -0.011 0.000 0.242 8 R C 1.835 178.179 176.300 0.073 0.000 1.145 8 R CA 1.392 57.555 56.100 0.104 0.000 0.984 8 R CB -0.432 29.918 30.300 0.082 0.000 0.869 8 R HN 0.297 nan 8.270 nan 0.000 0.455 9 F N 1.009 120.968 119.950 0.016 0.000 2.031 9 F HA -0.170 4.351 4.527 -0.011 0.000 0.295 9 F C 1.854 177.645 175.800 -0.015 0.000 1.133 9 F CA 1.706 59.705 58.000 -0.001 0.000 1.188 9 F CB -0.402 38.594 39.000 -0.006 0.000 0.974 9 F HN -0.052 nan 8.300 nan 0.000 0.473 10 L N 0.093 121.424 121.223 0.180 0.000 2.042 10 L HA -0.251 4.082 4.340 -0.011 0.000 0.210 10 L C 0.727 177.565 176.870 -0.054 0.000 1.076 10 L CA 1.348 56.222 54.840 0.057 0.000 0.749 10 L CB -0.685 41.388 42.059 0.023 0.000 0.893 10 L HN 0.159 nan 8.230 nan 0.000 0.432 11 K N 0.474 120.851 120.400 -0.038 0.000 3.353 11 K HA -0.109 4.204 4.320 -0.011 0.000 0.272 11 K C 0.147 176.735 176.600 -0.021 0.000 1.071 11 K CA 0.844 57.111 56.287 -0.033 0.000 0.789 11 K CB -2.194 30.265 32.500 -0.068 0.000 1.325 11 K HN 0.661 nan 8.250 nan 0.000 0.464 12 G N -0.213 108.573 108.800 -0.023 0.000 2.697 12 G HA2 -0.191 3.763 3.960 -0.011 0.000 0.686 12 G HA3 -0.191 3.763 3.960 -0.011 0.000 0.686 12 G C 0.110 174.985 174.900 -0.043 0.000 1.179 12 G CA -0.167 44.919 45.100 -0.023 0.000 0.765 12 G HN 0.156 nan 8.290 nan 0.000 0.649 13 K N -0.121 120.260 120.400 -0.032 0.000 2.358 13 K HA 0.372 4.686 4.320 -0.011 0.000 0.197 13 K C 0.981 177.645 176.600 0.107 0.000 1.025 13 K CA 0.261 56.553 56.287 0.008 0.000 1.104 13 K CB 0.535 33.014 32.500 -0.035 0.000 0.855 13 K HN 0.515 nan 8.250 nan 0.000 0.531 14 I N 0.978 121.584 120.570 0.061 0.000 2.562 14 I HA 0.377 4.540 4.170 -0.011 0.000 0.301 14 I C -0.233 175.928 176.117 0.073 0.000 1.003 14 I CA -0.904 60.439 61.300 0.072 0.000 1.127 14 I CB 1.771 39.780 38.000 0.015 0.000 1.304 14 I HN -0.063 nan 8.210 nan 0.000 0.446 15 R N 1.626 122.181 120.500 0.091 0.000 2.747 15 R HA 0.587 4.920 4.340 -0.011 0.000 0.272 15 R C -1.055 175.297 176.300 0.087 0.000 1.032 15 R CA -0.804 55.345 56.100 0.081 0.000 0.896 15 R CB 2.172 32.507 30.300 0.058 0.000 1.253 15 R HN 0.741 nan 8.270 nan 0.000 0.461 16 T N -1.989 112.605 114.554 0.066 0.000 2.718 16 T HA 0.929 5.272 4.350 -0.011 0.000 0.267 16 T C -0.858 173.858 174.700 0.028 0.000 0.957 16 T CA -0.717 61.411 62.100 0.047 0.000 1.025 16 T CB 2.032 70.921 68.868 0.035 0.000 1.355 16 T HN 0.799 nan 8.240 nan 0.000 0.572 17 A N 0.905 123.733 122.820 0.014 0.000 2.246 17 A HA 0.488 4.802 4.320 -0.011 0.000 0.302 17 A C -1.165 176.422 177.584 0.005 0.000 0.999 17 A CA -1.082 50.962 52.037 0.010 0.000 0.998 17 A CB -0.478 18.530 19.000 0.014 0.000 1.183 17 A HN 0.907 nan 8.150 nan 0.000 0.351 18 L N 2.879 124.102 121.223 0.000 0.000 2.467 18 L HA 0.444 4.778 4.340 -0.011 0.000 0.270 18 L C -0.291 176.584 176.870 0.009 0.000 1.205 18 L CA -0.806 54.033 54.840 -0.001 0.000 0.828 18 L CB -0.890 41.165 42.059 -0.008 0.000 1.101 18 L HN 0.532 nan 8.230 nan 0.000 0.479 19 P HA -0.085 nan 4.420 nan 0.000 0.211 19 P C 0.497 177.809 177.300 0.019 0.000 1.179 19 P CA 0.735 63.849 63.100 0.024 0.000 0.910 19 P CB 0.049 31.770 31.700 0.034 0.000 0.785 20 V N 0.906 120.831 119.914 0.017 0.000 3.139 20 V HA -0.062 4.052 4.120 -0.011 0.000 0.307 20 V C 2.212 178.312 176.094 0.011 0.000 1.095 20 V CA 0.650 62.959 62.300 0.015 0.000 1.160 20 V CB 0.178 32.009 31.823 0.014 0.000 1.003 20 V HN 0.187 nan 8.190 nan 0.000 0.489 21 E N 1.415 121.621 120.200 0.010 0.000 2.127 21 E HA 0.098 4.442 4.350 -0.011 0.000 0.191 21 E C 0.831 177.435 176.600 0.006 0.000 0.964 21 E CA 0.548 56.953 56.400 0.008 0.000 0.832 21 E CB 0.341 30.046 29.700 0.009 0.000 0.790 21 E HN 0.620 nan 8.360 nan 0.000 0.465 22 K N 0.014 120.418 120.400 0.007 0.000 2.426 22 K HA 0.419 4.733 4.320 -0.011 0.000 0.251 22 K C -1.606 174.998 176.600 0.007 0.000 0.941 22 K CA -0.921 55.370 56.287 0.006 0.000 0.808 22 K CB 2.168 34.672 32.500 0.006 0.000 1.265 22 K HN -0.066 nan 8.250 nan 0.000 0.432 23 V N 2.614 122.531 119.914 0.005 0.000 2.513 23 V HA 0.537 4.651 4.120 -0.011 0.000 0.299 23 V C -0.642 175.457 176.094 0.009 0.000 1.035 23 V CA -0.741 61.564 62.300 0.007 0.000 0.889 23 V CB 1.402 33.227 31.823 0.004 0.000 0.988 23 V HN 0.974 nan 8.190 nan 0.000 0.440 24 D N 2.693 123.101 120.400 0.012 0.000 2.643 24 D HA 0.275 4.908 4.640 -0.011 0.000 0.283 24 D C 0.717 177.027 176.300 0.016 0.000 1.242 24 D CA -1.049 52.958 54.000 0.012 0.000 0.863 24 D CB 1.897 42.703 40.800 0.010 0.000 1.382 24 D HN 0.197 nan 8.370 nan 0.000 0.444 25 R N 0.351 120.859 120.500 0.014 0.000 2.208 25 R HA -0.278 4.055 4.340 -0.011 0.000 0.262 25 R C 1.767 178.076 176.300 0.015 0.000 1.166 25 R CA 2.571 58.680 56.100 0.015 0.000 0.987 25 R CB -0.170 30.136 30.300 0.010 0.000 0.887 25 R HN 0.640 nan 8.270 nan 0.000 0.459 26 E N -1.278 118.930 120.200 0.014 0.000 2.028 26 E HA -0.134 4.210 4.350 -0.011 0.000 0.190 26 E C 1.519 178.130 176.600 0.019 0.000 0.984 26 E CA 1.715 58.123 56.400 0.013 0.000 0.800 26 E CB -0.068 29.639 29.700 0.011 0.000 0.758 26 E HN 0.400 nan 8.360 nan 0.000 0.448 27 T N 2.680 117.247 114.554 0.021 0.000 2.624 27 T HA -0.219 4.125 4.350 -0.011 0.000 0.268 27 T C 1.959 176.683 174.700 0.040 0.000 1.041 27 T CA 1.571 63.686 62.100 0.026 0.000 1.159 27 T CB -0.349 68.532 68.868 0.021 0.000 0.863 27 T HN 0.160 nan 8.240 nan 0.000 0.434 28 L N 0.864 122.117 121.223 0.049 0.000 1.971 28 L HA -0.155 4.179 4.340 -0.011 0.000 0.215 28 L C 2.805 179.720 176.870 0.075 0.000 1.072 28 L CA 1.544 56.436 54.840 0.086 0.000 0.758 28 L CB -1.105 41.009 42.059 0.092 0.000 0.889 28 L HN 0.265 nan 8.230 nan 0.000 0.433 29 S N -0.343 115.379 115.700 0.037 0.000 2.461 29 S HA -0.168 4.295 4.470 -0.011 0.000 0.249 29 S C 1.788 176.394 174.600 0.010 0.000 1.012 29 S CA 1.140 59.347 58.200 0.011 0.000 0.982 29 S CB -0.120 63.081 63.200 0.003 0.000 0.764 29 S HN 0.312 nan 8.310 nan 0.000 0.506 30 L N -0.782 120.456 121.223 0.026 0.000 2.526 30 L HA 0.255 4.588 4.340 -0.011 0.000 0.210 30 L C 1.603 178.495 176.870 0.037 0.000 1.048 30 L CA 0.396 55.249 54.840 0.020 0.000 0.852 30 L CB -0.114 41.956 42.059 0.019 0.000 1.128 30 L HN 0.241 nan 8.230 nan 0.000 0.482 31 L N -1.142 120.118 121.223 0.062 0.000 2.509 31 L HA 0.024 4.358 4.340 -0.011 0.000 0.222 31 L C 0.498 177.466 176.870 0.165 0.000 1.123 31 L CA 0.614 55.501 54.840 0.078 0.000 0.856 31 L CB 0.059 42.149 42.059 0.052 0.000 0.985 31 L HN 0.220 nan 8.230 nan 0.000 0.456 32 Y N 0.046 120.332 120.300 -0.022 0.000 2.974 32 Y HA 0.244 4.787 4.550 -0.011 0.000 0.310 32 Y C 0.266 176.150 175.900 -0.027 0.000 1.526 32 Y CA -1.891 56.194 58.100 -0.025 0.000 1.087 32 Y CB 0.553 39.000 38.460 -0.021 0.000 1.404 32 Y HN -0.066 nan 8.280 nan 0.000 0.491 33 T N 2.084 116.284 114.554 -0.591 0.000 2.937 33 T HA 0.139 4.483 4.350 -0.011 0.000 0.316 33 T C -1.924 172.662 174.700 -0.190 0.000 1.079 33 T CA -0.695 61.157 62.100 -0.412 0.000 1.131 33 T CB 0.735 69.275 68.868 -0.547 0.000 1.000 33 T HN 0.524 nan 8.240 nan 0.000 0.549 34 P HA 0.095 nan 4.420 nan 0.000 0.240 34 P C 1.639 178.880 177.300 -0.098 0.000 1.190 34 P CA 0.484 63.513 63.100 -0.120 0.000 0.781 34 P CB -0.309 31.342 31.700 -0.081 0.000 0.931 35 G N 1.254 110.011 108.800 -0.072 0.000 2.484 35 G HA2 -0.253 3.701 3.960 -0.011 0.000 0.215 35 G HA3 -0.253 3.701 3.960 -0.011 0.000 0.215 35 G C 1.611 176.473 174.900 -0.063 0.000 1.219 35 G CA 0.858 45.926 45.100 -0.054 0.000 0.791 35 G HN 0.239 nan 8.290 nan 0.000 0.550 36 V N 1.647 121.534 119.914 -0.045 0.000 2.794 36 V HA -0.070 4.044 4.120 -0.011 0.000 0.260 36 V C 3.031 179.083 176.094 -0.069 0.000 1.103 36 V CA 2.164 64.441 62.300 -0.037 0.000 1.125 36 V CB -0.755 31.097 31.823 0.048 0.000 0.702 36 V HN 0.483 nan 8.190 nan 0.000 0.494 37 A N -0.399 122.368 122.820 -0.089 0.000 1.940 37 A HA -0.257 4.056 4.320 -0.011 0.000 0.219 37 A C 1.950 179.484 177.584 -0.083 0.000 1.176 37 A CA 2.049 54.034 52.037 -0.087 0.000 0.631 37 A CB -0.610 18.334 19.000 -0.093 0.000 0.814 37 A HN 0.654 nan 8.150 nan 0.000 0.446 38 D N -0.550 119.795 120.400 -0.093 0.000 2.371 38 D HA 0.002 4.635 4.640 -0.011 0.000 0.221 38 D C 1.671 177.875 176.300 -0.160 0.000 0.986 38 D CA 0.894 54.830 54.000 -0.105 0.000 0.899 38 D CB 0.164 40.905 40.800 -0.099 0.000 0.902 38 D HN 0.323 nan 8.370 nan 0.000 0.530 39 V N 0.780 120.586 119.914 -0.180 0.000 2.992 39 V HA 0.007 4.121 4.120 -0.011 0.000 0.250 39 V C 2.422 178.428 176.094 -0.147 0.000 1.090 39 V CA 1.069 63.203 62.300 -0.278 0.000 1.101 39 V CB -0.027 31.641 31.823 -0.260 0.000 0.743 39 V HN 0.108 nan 8.190 nan 0.000 0.468 40 A N 0.558 123.327 122.820 -0.085 0.000 1.872 40 A HA -0.159 4.154 4.320 -0.011 0.000 0.214 40 A C 2.307 179.871 177.584 -0.034 0.000 1.187 40 A CA 1.691 53.702 52.037 -0.043 0.000 0.614 40 A CB -0.467 18.511 19.000 -0.036 0.000 0.826 40 A HN 0.397 nan 8.150 nan 0.000 0.442 41 R N -0.089 120.384 120.500 -0.045 0.000 2.113 41 R HA -0.175 4.158 4.340 -0.011 0.000 0.244 41 R C 2.307 178.597 176.300 -0.016 0.000 1.142 41 R CA 1.929 58.010 56.100 -0.031 0.000 0.953 41 R CB -0.620 29.656 30.300 -0.039 0.000 0.860 41 R HN 0.501 nan 8.270 nan 0.000 0.438 42 A N -0.341 122.458 122.820 -0.035 0.000 1.841 42 A HA -0.225 4.088 4.320 -0.011 0.000 0.216 42 A C 2.458 180.087 177.584 0.075 0.000 1.199 42 A CA 1.794 53.838 52.037 0.012 0.000 0.621 42 A CB -1.204 17.758 19.000 -0.063 0.000 0.835 42 A HN 0.578 nan 8.150 nan 0.000 0.445 43 C N -0.873 118.473 119.300 0.077 0.000 2.419 43 C HA 0.108 4.562 4.460 -0.011 0.000 0.281 43 C C 3.233 178.254 174.990 0.052 0.000 1.336 43 C CA 0.644 59.721 59.018 0.099 0.000 1.770 43 C CB -1.506 26.287 27.740 0.088 0.000 1.929 43 C HN 0.680 nan 8.230 nan 0.000 0.509 44 A N 0.570 123.407 122.820 0.028 0.000 1.898 44 A HA -0.126 4.188 4.320 -0.011 0.000 0.214 44 A C 2.039 179.637 177.584 0.024 0.000 1.183 44 A CA 1.681 53.728 52.037 0.017 0.000 0.622 44 A CB -0.554 18.448 19.000 0.005 0.000 0.824 44 A HN 0.519 nan 8.150 nan 0.000 0.444 45 E N -0.020 120.196 120.200 0.027 0.000 2.204 45 E HA -0.125 4.218 4.350 -0.011 0.000 0.195 45 E C -0.476 176.149 176.600 0.041 0.000 0.990 45 E CA 1.263 57.681 56.400 0.030 0.000 0.821 45 E CB 0.033 29.750 29.700 0.029 0.000 0.750 45 E HN 0.462 nan 8.360 nan 0.000 0.477 46 D N -2.478 117.955 120.400 0.055 0.000 2.738 46 D HA 0.196 4.830 4.640 -0.011 0.000 0.218 46 D C -2.392 173.954 176.300 0.075 0.000 1.345 46 D CA -1.771 52.267 54.000 0.064 0.000 0.943 46 D CB 1.706 42.549 40.800 0.071 0.000 1.514 46 D HN -0.255 nan 8.370 nan 0.000 0.585 47 P HA -0.063 nan 4.420 nan 0.000 0.216 47 P C 0.994 178.347 177.300 0.088 0.000 1.153 47 P CA 0.677 63.813 63.100 0.060 0.000 0.844 47 P CB 0.369 32.100 31.700 0.051 0.000 0.787 48 E N 0.195 120.476 120.200 0.135 0.000 2.233 48 E HA -0.215 4.128 4.350 -0.011 0.000 0.199 48 E C 1.622 178.331 176.600 0.182 0.000 1.004 48 E CA 1.084 57.620 56.400 0.228 0.000 0.819 48 E CB -0.640 29.150 29.700 0.150 0.000 0.738 48 E HN 0.279 nan 8.360 nan 0.000 0.478 49 K N 0.290 120.755 120.400 0.108 0.000 2.360 49 K HA -0.072 4.241 4.320 -0.011 0.000 0.201 49 K C 2.090 178.732 176.600 0.071 0.000 1.046 49 K CA 1.361 57.688 56.287 0.067 0.000 0.940 49 K CB -0.826 31.815 32.500 0.235 0.000 0.748 49 K HN 0.380 nan 8.250 nan 0.000 0.465 50 T N -2.082 112.507 114.554 0.057 0.000 2.915 50 T HA -0.133 4.210 4.350 -0.011 0.000 0.269 50 T C 1.645 176.328 174.700 -0.028 0.000 1.071 50 T CA 0.758 62.852 62.100 -0.010 0.000 1.132 50 T CB -0.394 68.382 68.868 -0.154 0.000 0.878 50 T HN 0.088 nan 8.240 nan 0.000 0.479 51 Y N 0.739 121.079 120.300 0.067 0.000 2.578 51 Y HA 0.347 4.890 4.550 -0.011 0.000 0.297 51 Y C 1.879 177.782 175.900 0.004 0.000 1.176 51 Y CA -0.402 57.770 58.100 0.120 0.000 1.315 51 Y CB 0.070 38.581 38.460 0.086 0.000 1.031 51 Y HN 0.143 nan 8.280 nan 0.000 0.524 52 V N -2.773 117.118 119.914 -0.038 0.000 3.485 52 V HA 0.026 4.139 4.120 -0.011 0.000 0.280 52 V C -0.070 175.794 176.094 -0.383 0.000 1.495 52 V CA 0.394 62.496 62.300 -0.330 0.000 1.018 52 V CB 0.126 31.571 31.823 -0.630 0.000 0.818 52 V HN 0.184 nan 8.190 nan 0.000 0.436 53 Y N 0.232 120.593 120.300 0.102 0.000 2.499 53 Y HA 0.352 4.895 4.550 -0.011 0.000 0.253 53 Y C 1.291 177.242 175.900 0.086 0.000 1.105 53 Y CA 0.010 58.156 58.100 0.077 0.000 1.240 53 Y CB 0.358 38.844 38.460 0.043 0.000 1.289 53 Y HN 0.327 nan 8.280 nan 0.000 0.534 54 T N -4.229 110.463 114.554 0.231 0.000 2.676 54 T HA 0.374 4.718 4.350 -0.011 0.000 0.269 54 T C 0.919 175.724 174.700 0.175 0.000 0.952 54 T CA -0.243 61.940 62.100 0.138 0.000 1.040 54 T CB 1.397 70.279 68.868 0.024 0.000 1.352 54 T HN -0.166 nan 8.240 nan 0.000 0.554 55 S N -0.740 114.958 115.700 -0.003 0.000 2.548 55 S HA 0.120 4.584 4.470 -0.011 0.000 0.215 55 S C 1.824 176.207 174.600 -0.362 0.000 0.976 55 S CA -0.133 57.945 58.200 -0.203 0.000 0.908 55 S CB -0.396 62.669 63.200 -0.226 0.000 0.781 55 S HN 0.718 nan 8.310 nan 0.000 0.519 56 R N 2.504 122.903 120.500 -0.168 0.000 2.234 56 R HA -0.199 4.135 4.340 -0.011 0.000 0.262 56 R C 1.986 178.267 176.300 -0.031 0.000 1.150 56 R CA 2.412 58.398 56.100 -0.190 0.000 0.981 56 R CB -0.779 29.314 30.300 -0.344 0.000 0.899 56 R HN 0.789 nan 8.270 nan 0.000 0.458 57 W N -1.514 119.887 121.300 0.168 0.000 2.721 57 W HA 0.047 4.700 4.660 -0.011 0.000 0.245 57 W C 0.404 177.028 176.519 0.175 0.000 1.276 57 W CA 0.703 58.254 57.345 0.343 0.000 1.342 57 W CB -0.476 29.148 29.460 0.274 0.000 1.135 57 W HN 0.204 nan 8.180 nan 0.000 0.654 58 N N 0.831 119.041 118.700 -0.817 0.000 2.184 58 N HA 0.009 4.742 4.740 -0.011 0.000 0.234 58 N C -0.440 174.822 175.510 -0.413 0.000 1.282 58 N CA 0.355 52.915 53.050 -0.816 0.000 0.877 58 N CB 0.391 37.883 38.487 -1.658 0.000 1.184 58 N HN -0.005 nan 8.380 nan 0.000 0.510 59 T N -1.824 112.585 114.554 -0.242 0.000 2.859 59 T HA 0.728 5.072 4.350 -0.011 0.000 0.281 59 T C -0.295 174.422 174.700 0.029 0.000 1.005 59 T CA -0.646 61.408 62.100 -0.076 0.000 1.025 59 T CB 2.011 70.868 68.868 -0.018 0.000 0.977 59 T HN -0.198 nan 8.240 nan 0.000 0.458 60 V N 1.228 121.130 119.914 -0.020 0.000 2.808 60 V HA 0.754 4.868 4.120 -0.011 0.000 0.308 60 V C -0.214 175.683 176.094 -0.328 0.000 1.099 60 V CA -1.156 61.032 62.300 -0.186 0.000 0.920 60 V CB 2.009 33.571 31.823 -0.436 0.000 1.014 60 V HN 1.329 nan 8.190 nan 0.000 0.425 61 A N 3.698 126.133 122.820 -0.642 0.000 2.276 61 A HA 0.741 5.054 4.320 -0.011 0.000 0.316 61 A C -0.519 176.815 177.584 -0.417 0.000 1.229 61 A CA -0.435 51.109 52.037 -0.821 0.000 0.851 61 A CB 1.157 19.182 19.000 -1.625 0.000 1.165 61 A HN 0.751 nan 8.150 nan 0.000 0.513 62 V N 4.741 124.498 119.914 -0.263 0.000 2.299 62 V HA 0.155 4.268 4.120 -0.011 0.000 0.255 62 V C -0.020 175.985 176.094 -0.148 0.000 1.100 62 V CA -0.195 62.016 62.300 -0.149 0.000 0.938 62 V CB 0.343 32.130 31.823 -0.060 0.000 1.139 62 V HN 0.588 nan 8.190 nan 0.000 0.490 63 V N 4.012 123.829 119.914 -0.161 0.000 2.432 63 V HA 0.641 4.754 4.120 -0.011 0.000 0.275 63 V C 0.315 176.324 176.094 -0.141 0.000 1.043 63 V CA 0.151 62.362 62.300 -0.148 0.000 0.925 63 V CB 1.423 33.155 31.823 -0.151 0.000 0.985 63 V HN 0.777 nan 8.190 nan 0.000 0.466 64 S N 1.684 117.308 115.700 -0.127 0.000 2.550 64 S HA 0.452 4.916 4.470 -0.011 0.000 0.270 64 S C -0.148 174.381 174.600 -0.118 0.000 1.145 64 S CA -0.316 57.807 58.200 -0.128 0.000 0.852 64 S CB 2.111 65.245 63.200 -0.109 0.000 1.119 64 S HN 0.928 nan 8.310 nan 0.000 0.465 65 D N 0.985 121.316 120.400 -0.115 0.000 2.433 65 D HA 0.212 4.846 4.640 -0.011 0.000 0.211 65 D C 1.153 177.395 176.300 -0.097 0.000 1.114 65 D CA 0.691 54.627 54.000 -0.105 0.000 0.837 65 D CB -0.092 40.652 40.800 -0.094 0.000 0.984 65 D HN 1.255 nan 8.370 nan 0.000 0.505 66 G N 1.173 109.919 108.800 -0.090 0.000 2.147 66 G HA2 -0.333 3.620 3.960 -0.011 0.000 0.244 66 G HA3 -0.333 3.620 3.960 -0.011 0.000 0.244 66 G C 0.921 175.787 174.900 -0.057 0.000 1.005 66 G CA 0.771 45.829 45.100 -0.070 0.000 0.713 66 G HN 0.619 nan 8.290 nan 0.000 0.515 67 S N -1.743 113.918 115.700 -0.065 0.000 2.558 67 S HA 0.604 5.068 4.470 -0.011 0.000 0.217 67 S C 1.210 175.779 174.600 -0.051 0.000 0.975 67 S CA 0.973 59.139 58.200 -0.056 0.000 0.912 67 S CB 0.673 63.834 63.200 -0.065 0.000 0.776 67 S HN 1.977 nan 8.310 nan 0.000 0.526 68 A N 0.855 123.644 122.820 -0.051 0.000 3.455 68 A HA 0.544 4.858 4.320 -0.011 0.000 0.225 68 A C -0.326 177.237 177.584 -0.035 0.000 1.052 68 A CA -0.514 51.498 52.037 -0.043 0.000 1.005 68 A CB 0.151 19.121 19.000 -0.050 0.000 1.318 68 A HN 0.228 nan 8.150 nan 0.000 0.639 69 V N 2.708 122.602 119.914 -0.032 0.000 2.450 69 V HA 0.171 4.284 4.120 -0.011 0.000 0.281 69 V C 1.435 177.516 176.094 -0.021 0.000 1.019 69 V CA 0.655 62.938 62.300 -0.028 0.000 1.062 69 V CB -0.932 30.875 31.823 -0.026 0.000 0.979 69 V HN 0.805 nan 8.190 nan 0.000 0.477 70 L N 4.169 125.380 121.223 -0.020 0.000 6.136 70 L HA -0.284 4.049 4.340 -0.011 0.000 0.053 70 L C 1.692 178.553 176.870 -0.015 0.000 2.071 70 L CA 1.463 56.294 54.840 -0.015 0.000 1.739 70 L CB -1.457 40.594 42.059 -0.013 0.000 2.668 70 L HN 0.743 nan 8.230 nan 0.000 0.983 71 G N -0.763 108.031 108.800 -0.011 0.000 3.434 71 G HA2 0.478 4.431 3.960 -0.011 0.000 0.258 71 G HA3 0.478 4.431 3.960 -0.011 0.000 0.258 71 G C 0.922 175.818 174.900 -0.007 0.000 1.128 71 G CA -0.013 45.082 45.100 -0.008 0.000 0.792 71 G HN 0.338 nan 8.290 nan 0.000 0.539 72 L N -0.348 120.869 121.223 -0.010 0.000 2.477 72 L HA 0.327 4.660 4.340 -0.011 0.000 0.220 72 L C 1.610 178.474 176.870 -0.009 0.000 1.106 72 L CA 0.534 55.368 54.840 -0.009 0.000 0.851 72 L CB -0.430 41.623 42.059 -0.011 0.000 0.994 72 L HN 0.362 nan 8.230 nan 0.000 0.462 73 G N 1.073 109.866 108.800 -0.013 0.000 2.482 73 G HA2 -0.291 3.662 3.960 -0.011 0.000 0.214 73 G HA3 -0.291 3.662 3.960 -0.011 0.000 0.214 73 G C -0.351 174.539 174.900 -0.018 0.000 1.271 73 G CA -0.149 44.943 45.100 -0.014 0.000 0.944 73 G HN 0.212 nan 8.290 nan 0.000 0.568 74 N N 1.632 120.323 118.700 -0.016 0.000 3.245 74 N HA 0.331 5.064 4.740 -0.011 0.000 0.296 74 N C 1.781 177.285 175.510 -0.009 0.000 1.254 74 N CA 0.350 53.390 53.050 -0.018 0.000 1.190 74 N CB -0.663 37.813 38.487 -0.018 0.000 1.460 74 N HN 0.811 nan 8.380 nan 0.000 0.538 75 I N -1.839 118.726 120.570 -0.008 0.000 3.111 75 I HA 0.342 4.505 4.170 -0.011 0.000 0.272 75 I C 0.944 177.071 176.117 0.016 0.000 1.268 75 I CA 0.085 61.388 61.300 0.004 0.000 1.467 75 I CB -0.433 37.569 38.000 0.004 0.000 1.087 75 I HN 0.269 nan 8.210 nan 0.000 0.467 76 G N 1.836 110.634 108.800 -0.003 0.000 2.541 76 G HA2 -0.131 3.823 3.960 -0.011 0.000 0.686 76 G HA3 -0.131 3.823 3.960 -0.011 0.000 0.686 76 G C -2.411 172.456 174.900 -0.055 0.000 1.286 76 G CA -0.216 44.879 45.100 -0.009 0.000 0.894 76 G HN 0.027 nan 8.290 nan 0.000 0.575 77 P HA -0.041 nan 4.420 nan 0.000 0.220 77 P C 1.303 178.442 177.300 -0.268 0.000 1.152 77 P CA 1.552 64.501 63.100 -0.251 0.000 0.812 77 P CB 0.033 31.504 31.700 -0.381 0.000 0.792 78 Y N 0.912 121.200 120.300 -0.020 0.000 2.242 78 Y HA 0.013 4.557 4.550 -0.011 0.000 0.291 78 Y C 2.918 178.805 175.900 -0.022 0.000 1.137 78 Y CA 1.745 59.834 58.100 -0.018 0.000 1.181 78 Y CB -1.529 36.922 38.460 -0.015 0.000 0.989 78 Y HN -0.005 nan 8.280 nan 0.000 0.527 79 G N -1.055 107.809 108.800 0.106 0.000 2.464 79 G HA2 -0.024 3.929 3.960 -0.011 0.000 0.217 79 G HA3 -0.024 3.929 3.960 -0.011 0.000 0.217 79 G C 1.789 176.693 174.900 0.007 0.000 1.138 79 G CA 0.655 45.784 45.100 0.048 0.000 0.793 79 G HN 0.430 nan 8.290 nan 0.000 0.539 80 A N 0.394 123.203 122.820 -0.019 0.000 2.016 80 A HA 0.241 4.555 4.320 -0.011 0.000 0.217 80 A C 2.202 179.762 177.584 -0.039 0.000 1.162 80 A CA 1.076 53.090 52.037 -0.038 0.000 0.662 80 A CB -0.263 18.699 19.000 -0.063 0.000 0.812 80 A HN 0.349 nan 8.150 nan 0.000 0.450 81 L N 1.150 122.349 121.223 -0.040 0.000 1.997 81 L HA -0.139 4.194 4.340 -0.011 0.000 0.216 81 L C -0.458 176.402 176.870 -0.016 0.000 1.074 81 L CA 3.061 57.878 54.840 -0.038 0.000 0.763 81 L CB -1.176 40.874 42.059 -0.015 0.000 0.890 81 L HN 0.257 nan 8.230 nan 0.000 0.434 82 P HA -0.117 nan 4.420 nan 0.000 0.218 82 P C 1.865 179.187 177.300 0.036 0.000 1.149 82 P CA 1.532 64.654 63.100 0.037 0.000 0.817 82 P CB -0.030 31.684 31.700 0.023 0.000 0.785 83 V N -0.408 119.511 119.914 0.008 0.000 2.548 83 V HA -0.148 3.965 4.120 -0.011 0.000 0.249 83 V C 2.610 178.711 176.094 0.012 0.000 1.055 83 V CA 1.405 63.711 62.300 0.009 0.000 1.065 83 V CB -1.097 30.721 31.823 -0.008 0.000 0.681 83 V HN 0.018 nan 8.190 nan 0.000 0.462 84 M N -0.476 119.119 119.600 -0.008 0.000 2.319 84 M HA -0.034 4.439 4.480 -0.011 0.000 0.265 84 M C 2.055 178.359 176.300 0.007 0.000 1.068 84 M CA 1.135 56.425 55.300 -0.016 0.000 1.118 84 M CB -1.033 31.533 32.600 -0.057 0.000 1.395 84 M HN 0.429 nan 8.290 nan 0.000 0.435 85 E N -0.191 120.013 120.200 0.008 0.000 2.208 85 E HA -0.062 4.282 4.350 -0.011 0.000 0.193 85 E C 2.082 178.746 176.600 0.107 0.000 0.988 85 E CA 0.910 57.327 56.400 0.028 0.000 0.828 85 E CB -0.154 29.555 29.700 0.016 0.000 0.763 85 E HN 0.581 nan 8.360 nan 0.000 0.478 86 G N 2.214 111.073 108.800 0.098 0.000 2.453 86 G HA2 -0.259 3.695 3.960 -0.011 0.000 0.215 86 G HA3 -0.259 3.695 3.960 -0.011 0.000 0.215 86 G C 1.616 176.635 174.900 0.198 0.000 1.201 86 G CA 0.445 45.622 45.100 0.129 0.000 0.784 86 G HN 0.028 nan 8.290 nan 0.000 0.545 87 K N 0.897 121.378 120.400 0.135 0.000 2.103 87 K HA -0.017 4.297 4.320 -0.011 0.000 0.207 87 K C 2.889 179.661 176.600 0.287 0.000 1.048 87 K CA 1.169 57.532 56.287 0.125 0.000 0.930 87 K CB -0.626 31.890 32.500 0.027 0.000 0.716 87 K HN 0.274 nan 8.250 nan 0.000 0.444 88 A N 0.663 123.647 122.820 0.274 0.000 1.933 88 A HA -0.175 4.138 4.320 -0.011 0.000 0.218 88 A C 2.069 179.844 177.584 0.318 0.000 1.175 88 A CA 1.238 53.456 52.037 0.302 0.000 0.628 88 A CB -0.649 18.431 19.000 0.134 0.000 0.814 88 A HN 0.336 nan 8.150 nan 0.000 0.444 89 F N 0.647 120.684 119.950 0.145 0.000 2.113 89 F HA -0.103 4.417 4.527 -0.011 0.000 0.297 89 F C 1.869 177.762 175.800 0.155 0.000 1.103 89 F CA 1.698 59.769 58.000 0.118 0.000 1.248 89 F CB -0.250 38.798 39.000 0.081 0.000 0.999 89 F HN 0.132 nan 8.300 nan 0.000 0.475 90 L N -0.953 120.493 121.223 0.371 0.000 2.127 90 L HA -0.237 4.097 4.340 -0.011 0.000 0.211 90 L C 2.368 179.356 176.870 0.197 0.000 1.089 90 L CA 1.096 56.130 54.840 0.323 0.000 0.757 90 L CB -0.894 41.375 42.059 0.349 0.000 0.899 90 L HN 0.136 nan 8.230 nan 0.000 0.434 91 F N 0.594 120.683 119.950 0.231 0.000 2.146 91 F HA -0.204 4.316 4.527 -0.011 0.000 0.298 91 F C 2.616 178.420 175.800 0.007 0.000 1.096 91 F CA 1.524 59.624 58.000 0.167 0.000 1.275 91 F CB -0.274 38.806 39.000 0.134 0.000 1.008 91 F HN -0.062 nan 8.300 nan 0.000 0.480 92 K N 0.457 120.917 120.400 0.100 0.000 2.103 92 K HA 0.034 4.348 4.320 -0.011 0.000 0.204 92 K C 2.049 178.511 176.600 -0.230 0.000 1.052 92 K CA 1.271 57.513 56.287 -0.074 0.000 0.945 92 K CB -0.546 31.878 32.500 -0.128 0.000 0.722 92 K HN 0.087 nan 8.250 nan 0.000 0.443 93 A N -0.740 121.829 122.820 -0.418 0.000 1.930 93 A HA 0.004 4.317 4.320 -0.011 0.000 0.217 93 A C 1.651 178.831 177.584 -0.674 0.000 1.175 93 A CA 1.221 52.880 52.037 -0.630 0.000 0.627 93 A CB -0.492 17.971 19.000 -0.895 0.000 0.815 93 A HN 0.344 nan 8.150 nan 0.000 0.443 94 F N -2.210 117.580 119.950 -0.266 0.000 2.704 94 F HA 0.456 4.977 4.527 -0.010 0.000 0.304 94 F C 1.751 177.361 175.800 -0.317 0.000 1.094 94 F CA 0.622 58.395 58.000 -0.380 0.000 1.275 94 F CB 0.653 39.259 39.000 -0.656 0.000 1.073 94 F HN 0.223 nan 8.300 nan 0.000 0.586 95 A N -0.849 121.949 122.820 -0.038 0.000 2.653 95 A HA 0.258 4.571 4.320 -0.011 0.000 0.248 95 A C 0.475 178.037 177.584 -0.036 0.000 1.211 95 A CA 0.212 52.232 52.037 -0.030 0.000 0.991 95 A CB -0.209 18.839 19.000 0.079 0.000 1.252 95 A HN 0.193 nan 8.150 nan 0.000 0.593 96 D N -0.363 120.006 120.400 -0.051 0.000 2.751 96 D HA -0.163 4.470 4.640 -0.011 0.000 0.233 96 D C -0.340 175.938 176.300 -0.036 0.000 1.149 96 D CA 0.881 54.849 54.000 -0.053 0.000 0.682 96 D CB -1.386 39.387 40.800 -0.045 0.000 1.068 96 D HN 0.539 nan 8.370 nan 0.000 0.429 97 I N 0.527 121.102 120.570 0.008 0.000 2.428 97 I HA 0.175 4.338 4.170 -0.011 0.000 0.296 97 I C 0.354 176.447 176.117 -0.039 0.000 0.985 97 I CA -0.708 60.575 61.300 -0.029 0.000 1.260 97 I CB 1.179 39.195 38.000 0.025 0.000 1.389 97 I HN -0.043 nan 8.210 nan 0.000 0.484 98 D N 6.887 127.225 120.400 -0.104 0.000 2.483 98 D HA 0.286 4.919 4.640 -0.011 0.000 0.220 98 D C -0.018 176.275 176.300 -0.012 0.000 1.173 98 D CA 0.026 53.997 54.000 -0.050 0.000 0.964 98 D CB 1.019 41.766 40.800 -0.089 0.000 1.046 98 D HN 0.463 nan 8.370 nan 0.000 0.517 99 A N 2.420 125.248 122.820 0.013 0.000 2.301 99 A HA 0.465 4.778 4.320 -0.011 0.000 0.298 99 A C -0.752 176.911 177.584 0.131 0.000 1.185 99 A CA -0.500 51.526 52.037 -0.019 0.000 0.830 99 A CB 0.426 19.375 19.000 -0.085 0.000 1.112 99 A HN 0.376 nan 8.150 nan 0.000 0.508 100 F N 5.169 125.096 119.950 -0.038 0.000 2.449 100 F HA 0.522 5.042 4.527 -0.011 0.000 0.342 100 F C -2.122 173.649 175.800 -0.048 0.000 1.127 100 F CA -2.478 55.531 58.000 0.015 0.000 0.975 100 F CB 2.440 41.516 39.000 0.127 0.000 1.146 100 F HN 0.372 nan 8.300 nan 0.000 0.444 101 P HA 0.231 nan 4.420 nan 0.000 0.276 101 P C -0.717 176.475 177.300 -0.182 0.000 1.253 101 P CA 0.236 63.196 63.100 -0.234 0.000 0.766 101 P CB 1.015 32.567 31.700 -0.247 0.000 0.845 102 I N 4.484 124.994 120.570 -0.100 0.000 2.420 102 I HA 0.215 4.379 4.170 -0.011 0.000 0.282 102 I C -0.199 175.868 176.117 -0.082 0.000 1.019 102 I CA -0.640 60.632 61.300 -0.047 0.000 1.130 102 I CB 1.225 39.215 38.000 -0.017 0.000 1.262 102 I HN 0.220 nan 8.210 nan 0.000 0.454 103 C N 7.293 126.538 119.300 -0.092 0.000 2.239 103 C HA 0.475 4.928 4.460 -0.011 0.000 0.325 103 C C 0.442 175.353 174.990 -0.131 0.000 1.231 103 C CA -0.699 58.245 59.018 -0.124 0.000 1.652 103 C CB -0.120 27.528 27.740 -0.153 0.000 2.284 103 C HN 0.543 nan 8.230 nan 0.000 0.499 104 L N 3.671 124.826 121.223 -0.114 0.000 2.326 104 L HA 0.351 4.684 4.340 -0.011 0.000 0.278 104 L C 0.782 177.581 176.870 -0.118 0.000 1.092 104 L CA 0.221 55.002 54.840 -0.098 0.000 0.810 104 L CB 1.087 43.103 42.059 -0.072 0.000 1.153 104 L HN 0.749 nan 8.230 nan 0.000 0.439 105 S N 1.452 117.088 115.700 -0.107 0.000 3.489 105 S HA 0.458 4.922 4.470 -0.011 0.000 0.227 105 S C -0.381 174.189 174.600 -0.050 0.000 1.360 105 S CA -0.587 57.554 58.200 -0.097 0.000 0.934 105 S CB 0.096 63.242 63.200 -0.090 0.000 1.410 105 S HN 0.648 nan 8.310 nan 0.000 0.483 106 E N 1.074 121.244 120.200 -0.051 0.000 2.522 106 E HA 0.304 4.648 4.350 -0.011 0.000 0.315 106 E C 0.045 176.621 176.600 -0.040 0.000 0.917 106 E CA -0.216 56.163 56.400 -0.034 0.000 0.796 106 E CB 0.785 30.468 29.700 -0.028 0.000 1.323 106 E HN 0.299 nan 8.360 nan 0.000 0.397 107 S N 2.627 118.308 115.700 -0.032 0.000 2.492 107 S HA 0.185 4.648 4.470 -0.011 0.000 0.218 107 S C 0.422 175.005 174.600 -0.029 0.000 1.016 107 S CA -0.218 57.962 58.200 -0.035 0.000 0.916 107 S CB -0.056 63.127 63.200 -0.029 0.000 0.791 107 S HN 0.476 nan 8.310 nan 0.000 0.513 108 E N 2.558 122.746 120.200 -0.020 0.000 2.328 108 E HA 0.025 4.369 4.350 -0.011 0.000 0.265 108 E C 1.094 177.684 176.600 -0.016 0.000 1.057 108 E CA -0.070 56.322 56.400 -0.014 0.000 0.916 108 E CB 0.517 30.213 29.700 -0.007 0.000 0.993 108 E HN 0.639 nan 8.360 nan 0.000 0.446 109 E N 3.716 123.907 120.200 -0.015 0.000 2.114 109 E HA -0.306 4.038 4.350 -0.011 0.000 0.199 109 E C 0.964 177.559 176.600 -0.008 0.000 1.008 109 E CA 1.184 57.575 56.400 -0.016 0.000 0.810 109 E CB 0.044 29.740 29.700 -0.006 0.000 0.739 109 E HN 0.400 nan 8.360 nan 0.000 0.456 110 E N 0.801 121.000 120.200 -0.001 0.000 2.268 110 E HA -0.068 4.275 4.350 -0.011 0.000 0.195 110 E C 1.641 178.241 176.600 0.000 0.000 0.995 110 E CA 0.830 57.232 56.400 0.003 0.000 0.836 110 E CB 0.071 29.775 29.700 0.007 0.000 0.763 110 E HN 0.437 nan 8.360 nan 0.000 0.491 111 K N -0.214 120.183 120.400 -0.005 0.000 2.284 111 K HA 0.180 4.493 4.320 -0.011 0.000 0.198 111 K C 2.167 178.761 176.600 -0.011 0.000 1.048 111 K CA 0.073 56.356 56.287 -0.005 0.000 0.987 111 K CB 0.321 32.818 32.500 -0.006 0.000 0.800 111 K HN 0.040 nan 8.250 nan 0.000 0.486 112 I N 1.321 121.880 120.570 -0.019 0.000 2.202 112 I HA -0.278 3.885 4.170 -0.011 0.000 0.242 112 I C 2.141 178.245 176.117 -0.022 0.000 1.091 112 I CA 1.378 62.660 61.300 -0.030 0.000 1.368 112 I CB -0.240 37.731 38.000 -0.047 0.000 1.058 112 I HN 0.088 nan 8.210 nan 0.000 0.410 113 I N 0.646 121.207 120.570 -0.015 0.000 2.179 113 I HA -0.301 3.862 4.170 -0.011 0.000 0.242 113 I C 2.742 178.861 176.117 0.004 0.000 1.088 113 I CA 1.841 63.138 61.300 -0.004 0.000 1.357 113 I CB -0.531 37.471 38.000 0.003 0.000 1.051 113 I HN 0.306 nan 8.210 nan 0.000 0.409 114 S N 0.748 116.451 115.700 0.005 0.000 2.447 114 S HA -0.035 4.429 4.470 -0.011 0.000 0.233 114 S C 1.898 176.505 174.600 0.011 0.000 1.006 114 S CA 0.654 58.860 58.200 0.010 0.000 0.957 114 S CB -0.574 62.631 63.200 0.009 0.000 0.773 114 S HN 0.420 nan 8.310 nan 0.000 0.507 115 I N 0.994 121.568 120.570 0.007 0.000 2.235 115 I HA -0.059 4.105 4.170 -0.011 0.000 0.241 115 I C 2.375 178.504 176.117 0.020 0.000 1.085 115 I CA 0.788 62.094 61.300 0.011 0.000 1.378 115 I CB -0.339 37.661 38.000 0.001 0.000 1.076 115 I HN 0.190 nan 8.210 nan 0.000 0.415 116 V N 1.031 120.952 119.914 0.011 0.000 2.407 116 V HA -0.273 3.841 4.120 -0.011 0.000 0.248 116 V C 2.342 178.460 176.094 0.040 0.000 1.055 116 V CA 1.703 64.014 62.300 0.018 0.000 1.049 116 V CB -0.806 31.011 31.823 -0.009 0.000 0.662 116 V HN 0.372 nan 8.190 nan 0.000 0.455 117 K N 1.035 121.454 120.400 0.032 0.000 2.152 117 K HA -0.175 4.138 4.320 -0.011 0.000 0.206 117 K C 2.234 178.861 176.600 0.045 0.000 1.048 117 K CA 1.780 58.090 56.287 0.039 0.000 0.933 117 K CB -0.327 32.192 32.500 0.031 0.000 0.721 117 K HN 0.663 nan 8.250 nan 0.000 0.447 118 S N 0.404 116.129 115.700 0.042 0.000 2.561 118 S HA 0.030 4.493 4.470 -0.011 0.000 0.225 118 S C 1.655 176.287 174.600 0.053 0.000 0.977 118 S CA 0.367 58.590 58.200 0.038 0.000 0.926 118 S CB -0.168 63.049 63.200 0.028 0.000 0.769 118 S HN 0.192 nan 8.310 nan 0.000 0.533 119 L N 0.766 122.045 121.223 0.093 0.000 2.509 119 L HA 0.218 4.551 4.340 -0.011 0.000 0.222 119 L C 2.615 179.585 176.870 0.166 0.000 1.123 119 L CA 0.484 55.420 54.840 0.161 0.000 0.856 119 L CB -0.432 41.801 42.059 0.290 0.000 0.985 119 L HN 0.375 nan 8.230 nan 0.000 0.456 120 E N 1.247 121.520 120.200 0.123 0.000 2.136 120 E HA -0.259 4.085 4.350 -0.011 0.000 0.202 120 E C -0.686 175.931 176.600 0.027 0.000 1.019 120 E CA 1.743 58.205 56.400 0.103 0.000 0.819 120 E CB -0.489 29.255 29.700 0.074 0.000 0.739 120 E HN 0.358 nan 8.360 nan 0.000 0.458 121 P HA -0.067 nan 4.420 nan 0.000 0.222 121 P C 0.860 178.045 177.300 -0.192 0.000 1.147 121 P CA 1.255 64.301 63.100 -0.090 0.000 0.790 121 P CB 0.191 31.845 31.700 -0.075 0.000 0.780 122 S N -2.090 113.431 115.700 -0.299 0.000 2.486 122 S HA 0.152 4.616 4.470 -0.011 0.000 0.220 122 S C 0.405 174.495 174.600 -0.849 0.000 1.011 122 S CA 0.499 58.311 58.200 -0.648 0.000 0.921 122 S CB -0.269 62.348 63.200 -0.972 0.000 0.785 122 S HN 0.020 nan 8.310 nan 0.000 0.517 123 F N -0.257 119.644 119.950 -0.083 0.000 2.579 123 F HA 0.665 5.186 4.527 -0.011 0.000 0.324 123 F C 1.284 177.058 175.800 -0.044 0.000 1.058 123 F CA -1.167 56.789 58.000 -0.074 0.000 0.944 123 F CB 0.999 39.969 39.000 -0.050 0.000 1.245 123 F HN -0.051 nan 8.300 nan 0.000 0.477 124 G N -0.450 108.470 108.800 0.199 0.000 2.986 124 G HA2 0.483 4.436 3.960 -0.011 0.000 0.213 124 G HA3 0.483 4.436 3.960 -0.011 0.000 0.213 124 G C 0.147 175.169 174.900 0.204 0.000 1.156 124 G CA 0.297 45.539 45.100 0.237 0.000 0.763 124 G HN 1.007 nan 8.290 nan 0.000 0.547 125 G N -0.368 108.520 108.800 0.146 0.000 2.579 125 G HA2 0.468 4.421 3.960 -0.011 0.000 0.292 125 G HA3 0.468 4.421 3.960 -0.011 0.000 0.292 125 G C -1.785 173.106 174.900 -0.015 0.000 1.484 125 G CA -0.664 44.481 45.100 0.075 0.000 0.813 125 G HN 0.001 nan 8.290 nan 0.000 0.515 126 I N 0.584 121.146 120.570 -0.014 0.000 2.569 126 I HA 0.471 4.634 4.170 -0.011 0.000 0.296 126 I C -0.401 175.705 176.117 -0.018 0.000 1.028 126 I CA -1.073 60.176 61.300 -0.086 0.000 1.082 126 I CB 1.958 39.927 38.000 -0.052 0.000 1.264 126 I HN 0.665 nan 8.210 nan 0.000 0.429 127 N N 5.888 124.549 118.700 -0.064 0.000 2.682 127 N HA 0.395 5.128 4.740 -0.011 0.000 0.252 127 N C -1.204 174.294 175.510 -0.020 0.000 1.081 127 N CA -0.481 52.601 53.050 0.053 0.000 0.844 127 N CB 0.959 39.501 38.487 0.091 0.000 1.167 127 N HN 0.468 nan 8.380 nan 0.000 0.523 128 L N 2.209 123.398 121.223 -0.057 0.000 2.477 128 L HA 0.136 4.469 4.340 -0.011 0.000 0.272 128 L C 0.309 177.049 176.870 -0.216 0.000 1.157 128 L CA 0.470 55.176 54.840 -0.223 0.000 0.889 128 L CB 0.375 42.203 42.059 -0.386 0.000 1.158 128 L HN 0.561 nan 8.230 nan 0.000 0.473 129 E N 2.455 122.541 120.200 -0.191 0.000 2.317 129 E HA 0.204 4.547 4.350 -0.011 0.000 0.270 129 E C -0.942 175.598 176.600 -0.100 0.000 0.885 129 E CA -0.612 55.738 56.400 -0.083 0.000 0.760 129 E CB 1.196 30.861 29.700 -0.058 0.000 1.227 129 E HN 0.417 nan 8.360 nan 0.000 0.434 130 D N 2.392 122.784 120.400 -0.013 0.000 2.829 130 D HA -0.216 4.418 4.640 -0.011 0.000 0.219 130 D C -0.620 175.634 176.300 -0.077 0.000 1.239 130 D CA 1.122 55.107 54.000 -0.025 0.000 0.685 130 D CB -0.862 39.916 40.800 -0.037 0.000 0.950 130 D HN 0.375 nan 8.370 nan 0.000 0.398 131 I N 0.362 120.869 120.570 -0.106 0.000 2.389 131 I HA 0.321 4.484 4.170 -0.011 0.000 0.288 131 I C 1.498 177.544 176.117 -0.118 0.000 0.999 131 I CA -0.779 60.426 61.300 -0.157 0.000 1.129 131 I CB 1.881 39.713 38.000 -0.280 0.000 1.288 131 I HN 0.076 nan 8.210 nan 0.000 0.444 132 G N 4.251 112.984 108.800 -0.111 0.000 2.732 132 G HA2 0.412 4.365 3.960 -0.011 0.000 0.244 132 G HA3 0.412 4.365 3.960 -0.011 0.000 0.244 132 G C -0.218 174.567 174.900 -0.191 0.000 1.226 132 G CA -0.150 44.878 45.100 -0.119 0.000 0.860 132 G HN 0.744 nan 8.290 nan 0.000 0.583 133 A N 0.981 123.671 122.820 -0.216 0.000 2.311 133 A HA 0.777 5.090 4.320 -0.011 0.000 0.334 133 A C -0.838 176.655 177.584 -0.153 0.000 1.139 133 A CA -1.197 50.633 52.037 -0.345 0.000 0.830 133 A CB 1.478 20.230 19.000 -0.414 0.000 1.234 133 A HN 0.584 nan 8.150 nan 0.000 0.483 134 P HA 0.021 nan 4.420 nan 0.000 0.255 134 P C 0.693 177.924 177.300 -0.116 0.000 1.248 134 P CA 0.273 63.311 63.100 -0.103 0.000 0.807 134 P CB 0.182 32.032 31.700 0.250 0.000 1.150 135 K N 0.602 120.940 120.400 -0.103 0.000 2.209 135 K HA -0.128 4.186 4.320 -0.011 0.000 0.204 135 K C 1.978 178.504 176.600 -0.123 0.000 1.048 135 K CA 1.585 57.836 56.287 -0.060 0.000 0.940 135 K CB -1.349 31.121 32.500 -0.049 0.000 0.729 135 K HN 0.252 nan 8.250 nan 0.000 0.451 136 C N -0.171 118.965 119.300 -0.272 0.000 2.419 136 C HA 0.051 4.504 4.460 -0.011 0.000 0.283 136 C C 2.126 177.002 174.990 -0.191 0.000 1.373 136 C CA -0.343 58.517 59.018 -0.264 0.000 1.781 136 C CB -1.354 26.228 27.740 -0.263 0.000 1.886 136 C HN 0.318 nan 8.230 nan 0.000 0.520 137 F N 1.611 121.487 119.950 -0.124 0.000 2.084 137 F HA 0.073 4.593 4.527 -0.011 0.000 0.296 137 F C 2.950 178.719 175.800 -0.052 0.000 1.111 137 F CA 1.853 59.748 58.000 -0.175 0.000 1.224 137 F CB -0.958 37.747 39.000 -0.492 0.000 0.991 137 F HN 0.120 nan 8.300 nan 0.000 0.471 138 R N 0.531 121.144 120.500 0.187 0.000 2.092 138 R HA -0.087 4.247 4.340 -0.011 0.000 0.231 138 R C 2.229 178.576 176.300 0.078 0.000 1.119 138 R CA 1.195 57.378 56.100 0.139 0.000 0.970 138 R CB -0.391 29.985 30.300 0.128 0.000 0.864 138 R HN 0.266 nan 8.270 nan 0.000 0.440 139 I N 0.696 121.286 120.570 0.034 0.000 2.179 139 I HA -0.293 3.871 4.170 -0.011 0.000 0.242 139 I C 2.274 178.398 176.117 0.012 0.000 1.088 139 I CA 0.767 62.067 61.300 -0.001 0.000 1.357 139 I CB -0.322 37.644 38.000 -0.057 0.000 1.051 139 I HN 0.252 nan 8.210 nan 0.000 0.409 140 L N 0.783 122.023 121.223 0.028 0.000 2.017 140 L HA -0.253 4.080 4.340 -0.011 0.000 0.208 140 L C 2.534 179.453 176.870 0.081 0.000 1.073 140 L CA 1.894 56.768 54.840 0.057 0.000 0.745 140 L CB -0.947 41.178 42.059 0.111 0.000 0.894 140 L HN 0.270 nan 8.230 nan 0.000 0.432 141 Q N -0.888 118.973 119.800 0.101 0.000 1.993 141 Q HA -0.229 4.104 4.340 -0.011 0.000 0.202 141 Q C 2.353 178.399 176.000 0.076 0.000 0.984 141 Q CA 1.645 57.507 55.803 0.099 0.000 0.837 141 Q CB -0.129 28.677 28.738 0.114 0.000 0.902 141 Q HN 0.426 nan 8.270 nan 0.000 0.423 142 R N 0.226 120.765 120.500 0.066 0.000 2.083 142 R HA -0.133 4.200 4.340 -0.011 0.000 0.237 142 R C 2.459 178.787 176.300 0.047 0.000 1.137 142 R CA 1.222 57.352 56.100 0.052 0.000 0.951 142 R CB -0.889 29.437 30.300 0.043 0.000 0.851 142 R HN 0.386 nan 8.270 nan 0.000 0.434 143 L N 0.948 122.197 121.223 0.042 0.000 2.012 143 L HA -0.209 4.125 4.340 -0.011 0.000 0.210 143 L C 2.631 179.534 176.870 0.055 0.000 1.073 143 L CA 1.853 56.717 54.840 0.041 0.000 0.748 143 L CB -0.602 41.473 42.059 0.026 0.000 0.891 143 L HN 0.285 nan 8.230 nan 0.000 0.431 144 S N -0.903 114.837 115.700 0.067 0.000 2.400 144 S HA -0.214 4.249 4.470 -0.011 0.000 0.232 144 S C 1.672 176.314 174.600 0.070 0.000 1.025 144 S CA 1.330 59.578 58.200 0.079 0.000 0.993 144 S CB -0.352 62.905 63.200 0.095 0.000 0.808 144 S HN 0.494 nan 8.310 nan 0.000 0.478 145 E N 1.259 121.496 120.200 0.062 0.000 2.051 145 E HA -0.021 4.323 4.350 -0.011 0.000 0.189 145 E C 2.130 178.760 176.600 0.049 0.000 0.979 145 E CA 1.043 57.475 56.400 0.054 0.000 0.803 145 E CB -0.110 29.620 29.700 0.050 0.000 0.761 145 E HN 0.652 nan 8.360 nan 0.000 0.451 146 E N -0.110 120.118 120.200 0.047 0.000 2.427 146 E HA -0.000 4.343 4.350 -0.011 0.000 0.196 146 E C 0.194 176.823 176.600 0.047 0.000 1.028 146 E CA 0.399 56.825 56.400 0.043 0.000 0.864 146 E CB 0.251 29.974 29.700 0.038 0.000 0.813 146 E HN 0.192 nan 8.360 nan 0.000 0.514 147 M N -0.395 119.238 119.600 0.055 0.000 2.508 147 M HA 0.244 4.718 4.480 -0.011 0.000 0.327 147 M C 0.444 176.787 176.300 0.072 0.000 1.160 147 M CA -0.228 55.110 55.300 0.063 0.000 0.980 147 M CB 1.642 34.283 32.600 0.067 0.000 1.693 147 M HN -0.142 nan 8.290 nan 0.000 0.452 148 N N 1.018 119.765 118.700 0.079 0.000 2.416 148 N HA 0.088 4.821 4.740 -0.011 0.000 0.177 148 N C 0.246 175.821 175.510 0.108 0.000 1.036 148 N CA 0.211 53.314 53.050 0.088 0.000 0.901 148 N CB 0.233 38.776 38.487 0.093 0.000 0.976 148 N HN 0.528 nan 8.380 nan 0.000 0.444 149 I N -0.717 119.926 120.570 0.121 0.000 2.713 149 I HA 0.431 4.594 4.170 -0.011 0.000 0.300 149 I C -2.449 173.738 176.117 0.118 0.000 1.009 149 I CA -2.404 58.982 61.300 0.142 0.000 1.305 149 I CB 0.742 38.840 38.000 0.162 0.000 1.430 149 I HN -0.264 nan 8.210 nan 0.000 0.546 150 P HA 0.111 nan 4.420 nan 0.000 0.271 150 P C -0.776 176.600 177.300 0.128 0.000 1.216 150 P CA -0.040 63.132 63.100 0.120 0.000 0.776 150 P CB 1.424 33.192 31.700 0.114 0.000 0.881 151 V N 4.693 124.698 119.914 0.152 0.000 2.487 151 V HA 0.472 4.585 4.120 -0.011 0.000 0.298 151 V C -0.398 175.854 176.094 0.262 0.000 1.028 151 V CA -0.418 61.976 62.300 0.157 0.000 0.860 151 V CB 1.278 33.165 31.823 0.105 0.000 0.991 151 V HN 0.499 nan 8.190 nan 0.000 0.427 152 F N 3.473 123.472 119.950 0.081 0.000 2.588 152 F HA 0.622 5.142 4.527 -0.012 0.000 0.314 152 F C -0.544 175.344 175.800 0.147 0.000 1.069 152 F CA -0.569 57.506 58.000 0.124 0.000 0.931 152 F CB 1.994 41.079 39.000 0.142 0.000 1.260 152 F HN 0.619 nan 8.300 nan 0.000 0.465 153 H N 5.290 123.981 119.070 -0.632 0.000 3.092 153 H HA 0.197 4.747 4.556 -0.010 0.000 0.308 153 H C 0.058 174.964 175.328 -0.703 0.000 1.047 153 H CA -0.694 55.079 56.048 -0.459 0.000 1.466 153 H CB 0.915 30.517 29.762 -0.267 0.000 1.597 153 H HN 0.765 nan 8.280 nan 0.000 0.512 154 D N 3.656 123.840 120.400 -0.360 0.000 2.205 154 D HA -0.221 4.412 4.640 -0.011 0.000 0.190 154 D C 0.946 177.046 176.300 -0.332 0.000 1.002 154 D CA 1.800 55.639 54.000 -0.269 0.000 0.848 154 D CB 0.238 41.013 40.800 -0.042 0.000 0.975 154 D HN 0.746 nan 8.370 nan 0.000 0.449 155 D N 0.373 120.562 120.400 -0.353 0.000 2.239 155 D HA -0.182 4.451 4.640 -0.011 0.000 0.202 155 D C 1.980 178.014 176.300 -0.443 0.000 0.993 155 D CA 1.069 54.851 54.000 -0.363 0.000 0.874 155 D CB -0.068 40.553 40.800 -0.299 0.000 0.922 155 D HN 0.517 nan 8.370 nan 0.000 0.464 156 Q N 0.109 119.510 119.800 -0.665 0.000 2.205 156 Q HA 0.030 4.364 4.340 -0.011 0.000 0.193 156 Q C 2.343 178.190 176.000 -0.256 0.000 0.995 156 Q CA 0.203 55.772 55.803 -0.389 0.000 0.842 156 Q CB -0.142 28.383 28.738 -0.355 0.000 0.941 156 Q HN 0.184 nan 8.270 nan 0.000 0.515 157 Q N 0.492 120.115 119.800 -0.295 0.000 2.119 157 Q HA -0.075 4.258 4.340 -0.011 0.000 0.201 157 Q C 2.047 177.959 176.000 -0.147 0.000 0.972 157 Q CA 1.216 56.919 55.803 -0.166 0.000 0.847 157 Q CB -0.299 28.360 28.738 -0.131 0.000 0.903 157 Q HN 0.466 nan 8.270 nan 0.000 0.433 158 G N 0.647 109.307 108.800 -0.232 0.000 2.480 158 G HA2 -0.292 3.662 3.960 -0.011 0.000 0.216 158 G HA3 -0.292 3.662 3.960 -0.011 0.000 0.216 158 G C 1.417 176.311 174.900 -0.010 0.000 1.200 158 G CA 1.440 46.621 45.100 0.136 0.000 0.782 158 G HN 0.262 nan 8.290 nan 0.000 0.554 159 T N 1.827 116.316 114.554 -0.109 0.000 2.635 159 T HA -0.107 4.237 4.350 -0.011 0.000 0.267 159 T C 2.800 177.373 174.700 -0.212 0.000 1.040 159 T CA 1.952 63.973 62.100 -0.132 0.000 1.156 159 T CB -0.563 68.221 68.868 -0.139 0.000 0.863 159 T HN 0.406 nan 8.240 nan 0.000 0.430 160 A N 0.787 123.401 122.820 -0.344 0.000 1.948 160 A HA -0.094 4.219 4.320 -0.011 0.000 0.220 160 A C 2.584 179.707 177.584 -0.767 0.000 1.177 160 A CA 1.626 53.263 52.037 -0.667 0.000 0.636 160 A CB -1.019 17.326 19.000 -1.092 0.000 0.815 160 A HN 0.384 nan 8.150 nan 0.000 0.449 161 V N -0.428 119.184 119.914 -0.504 0.000 2.244 161 V HA -0.225 3.889 4.120 -0.011 0.000 0.244 161 V C 2.584 178.606 176.094 -0.119 0.000 1.042 161 V CA 1.997 64.156 62.300 -0.235 0.000 1.006 161 V CB -0.941 30.878 31.823 -0.007 0.000 0.641 161 V HN 0.388 nan 8.190 nan 0.000 0.446 162 V N -0.055 119.800 119.914 -0.099 0.000 2.287 162 V HA -0.233 3.880 4.120 -0.011 0.000 0.248 162 V C 2.440 178.493 176.094 -0.068 0.000 1.053 162 V CA 1.954 64.207 62.300 -0.079 0.000 1.027 162 V CB -0.759 31.010 31.823 -0.090 0.000 0.646 162 V HN 0.400 nan 8.190 nan 0.000 0.447 163 V N 0.181 120.044 119.914 -0.086 0.000 2.287 163 V HA -0.271 3.843 4.120 -0.011 0.000 0.248 163 V C 2.598 178.769 176.094 0.129 0.000 1.053 163 V CA 2.419 64.717 62.300 -0.003 0.000 1.027 163 V CB -0.907 30.905 31.823 -0.018 0.000 0.646 163 V HN 0.563 nan 8.190 nan 0.000 0.447 164 S N 0.166 115.890 115.700 0.040 0.000 2.359 164 S HA -0.206 4.258 4.470 -0.011 0.000 0.224 164 S C 2.248 176.986 174.600 0.230 0.000 1.035 164 S CA 1.493 59.784 58.200 0.152 0.000 1.018 164 S CB -0.605 62.667 63.200 0.121 0.000 0.876 164 S HN 0.669 nan 8.310 nan 0.000 0.448 165 A N 1.951 124.847 122.820 0.128 0.000 1.851 165 A HA -0.028 4.286 4.320 -0.011 0.000 0.216 165 A C 2.427 180.095 177.584 0.141 0.000 1.195 165 A CA 2.046 54.147 52.037 0.106 0.000 0.622 165 A CB -1.422 17.600 19.000 0.037 0.000 0.831 165 A HN 0.545 nan 8.150 nan 0.000 0.444 166 A N -1.134 121.767 122.820 0.135 0.000 1.892 166 A HA -0.144 4.169 4.320 -0.011 0.000 0.218 166 A C 2.087 179.942 177.584 0.453 0.000 1.188 166 A CA 1.965 54.110 52.037 0.180 0.000 0.631 166 A CB -0.889 18.074 19.000 -0.062 0.000 0.822 166 A HN 0.825 nan 8.150 nan 0.000 0.447 167 F N 0.694 120.891 119.950 0.412 0.000 2.065 167 F HA -0.218 4.305 4.527 -0.007 0.000 0.298 167 F C 2.000 177.900 175.800 0.166 0.000 1.112 167 F CA 1.986 60.162 58.000 0.293 0.000 1.212 167 F CB -0.499 38.556 39.000 0.092 0.000 0.975 167 F HN 0.166 nan 8.300 nan 0.000 0.476 168 L N 0.205 121.464 121.223 0.059 0.000 2.013 168 L HA -0.322 4.011 4.340 -0.011 0.000 0.212 168 L C 2.394 179.224 176.870 -0.066 0.000 1.073 168 L CA 1.754 56.549 54.840 -0.075 0.000 0.753 168 L CB -1.009 41.095 42.059 0.075 0.000 0.890 168 L HN 0.249 nan 8.230 nan 0.000 0.432 169 N N 0.126 118.843 118.700 0.028 0.000 2.120 169 N HA -0.146 4.587 4.740 -0.011 0.000 0.188 169 N C 1.859 177.395 175.510 0.043 0.000 1.024 169 N CA 1.588 54.659 53.050 0.035 0.000 0.852 169 N CB -0.303 38.214 38.487 0.049 0.000 1.003 169 N HN 0.323 nan 8.380 nan 0.000 0.424 170 A N 1.124 124.000 122.820 0.094 0.000 1.902 170 A HA -0.101 4.212 4.320 -0.011 0.000 0.217 170 A C 2.252 179.903 177.584 0.111 0.000 1.181 170 A CA 0.956 53.066 52.037 0.122 0.000 0.623 170 A CB -0.731 18.419 19.000 0.251 0.000 0.818 170 A HN 0.234 nan 8.150 nan 0.000 0.443 171 L N -0.003 121.215 121.223 -0.007 0.000 2.042 171 L HA -0.167 4.167 4.340 -0.011 0.000 0.210 171 L C 2.300 179.180 176.870 0.017 0.000 1.076 171 L CA 2.563 57.387 54.840 -0.026 0.000 0.749 171 L CB -0.501 41.285 42.059 -0.455 0.000 0.893 171 L HN 0.460 nan 8.230 nan 0.000 0.432 172 K N -0.603 119.795 120.400 -0.003 0.000 2.026 172 K HA -0.173 4.140 4.320 -0.011 0.000 0.208 172 K C 2.059 178.700 176.600 0.068 0.000 1.048 172 K CA 1.868 58.169 56.287 0.024 0.000 0.929 172 K CB -0.266 32.245 32.500 0.018 0.000 0.713 172 K HN 0.410 nan 8.250 nan 0.000 0.439 173 L N 0.076 121.363 121.223 0.106 0.000 2.191 173 L HA -0.139 4.194 4.340 -0.011 0.000 0.212 173 L C 2.410 179.444 176.870 0.274 0.000 1.103 173 L CA 1.133 56.088 54.840 0.191 0.000 0.769 173 L CB -0.454 41.721 42.059 0.193 0.000 0.908 173 L HN 0.272 nan 8.230 nan 0.000 0.438 174 T N -1.140 113.548 114.554 0.224 0.000 3.043 174 T HA -0.059 4.285 4.350 -0.011 0.000 0.263 174 T C 0.833 175.554 174.700 0.035 0.000 1.094 174 T CA 0.433 62.613 62.100 0.133 0.000 1.127 174 T CB 0.010 68.957 68.868 0.132 0.000 0.905 174 T HN 0.424 nan 8.240 nan 0.000 0.490 175 E N 0.125 120.356 120.200 0.050 0.000 3.170 175 E HA -0.170 4.173 4.350 -0.011 0.000 0.284 175 E C -0.132 176.482 176.600 0.022 0.000 0.967 175 E CA 0.563 56.977 56.400 0.024 0.000 0.919 175 E CB -1.071 28.631 29.700 0.002 0.000 1.469 175 E HN 0.532 nan 8.360 nan 0.000 0.444 176 K N 0.839 121.266 120.400 0.044 0.000 2.098 176 K HA 0.385 4.699 4.320 -0.011 0.000 0.244 176 K C 0.244 176.870 176.600 0.043 0.000 1.014 176 K CA -0.532 55.785 56.287 0.051 0.000 0.917 176 K CB 0.830 33.386 32.500 0.093 0.000 1.072 176 K HN -0.084 nan 8.250 nan 0.000 0.477 177 K N 1.565 121.989 120.400 0.040 0.000 2.234 177 K HA 0.113 4.426 4.320 -0.011 0.000 0.282 177 K C 1.075 177.699 176.600 0.040 0.000 1.039 177 K CA -0.102 56.204 56.287 0.032 0.000 0.928 177 K CB 0.967 33.482 32.500 0.026 0.000 1.039 177 K HN 0.549 nan 8.250 nan 0.000 0.470 178 I N 2.761 123.351 120.570 0.033 0.000 2.208 178 I HA -0.252 3.912 4.170 -0.011 0.000 0.245 178 I C 1.901 178.049 176.117 0.053 0.000 1.097 178 I CA 1.641 62.973 61.300 0.053 0.000 1.363 178 I CB 0.156 38.194 38.000 0.064 0.000 1.051 178 I HN 0.692 nan 8.210 nan 0.000 0.413 179 E N 0.910 121.130 120.200 0.035 0.000 2.485 179 E HA -0.140 4.203 4.350 -0.011 0.000 0.194 179 E C 0.523 177.138 176.600 0.025 0.000 1.098 179 E CA 0.532 56.946 56.400 0.024 0.000 0.878 179 E CB -0.129 29.580 29.700 0.015 0.000 0.939 179 E HN 0.689 nan 8.360 nan 0.000 0.503 180 E N 0.296 120.519 120.200 0.037 0.000 2.676 180 E HA 0.107 4.450 4.350 -0.011 0.000 0.225 180 E C 0.338 176.973 176.600 0.059 0.000 0.944 180 E CA 0.033 56.456 56.400 0.039 0.000 1.156 180 E CB 1.453 31.174 29.700 0.035 0.000 1.117 180 E HN 0.181 nan 8.360 nan 0.000 0.523 181 V N -0.321 119.639 119.914 0.078 0.000 2.716 181 V HA 0.430 4.543 4.120 -0.011 0.000 0.304 181 V C -0.119 176.035 176.094 0.100 0.000 1.053 181 V CA -0.894 61.480 62.300 0.123 0.000 0.984 181 V CB 1.792 33.730 31.823 0.192 0.000 1.021 181 V HN -0.005 nan 8.190 nan 0.000 0.467 182 K N 2.538 123.017 120.400 0.133 0.000 2.293 182 K HA 0.649 4.962 4.320 -0.011 0.000 0.267 182 K C -1.511 175.176 176.600 0.145 0.000 1.010 182 K CA -0.546 55.802 56.287 0.102 0.000 0.875 182 K CB 1.566 34.119 32.500 0.089 0.000 1.106 182 K HN 0.710 nan 8.250 nan 0.000 0.450 183 V N 5.054 125.010 119.914 0.070 0.000 2.384 183 V HA 0.259 4.373 4.120 -0.011 0.000 0.287 183 V C -0.347 175.764 176.094 0.028 0.000 1.020 183 V CA -0.997 61.337 62.300 0.058 0.000 0.850 183 V CB 1.536 33.288 31.823 -0.120 0.000 0.987 183 V HN 0.494 nan 8.190 nan 0.000 0.436 184 V N 5.815 125.776 119.914 0.079 0.000 2.383 184 V HA 0.353 4.466 4.120 -0.011 0.000 0.275 184 V C 0.033 176.074 176.094 -0.087 0.000 1.036 184 V CA -0.488 61.847 62.300 0.058 0.000 0.889 184 V CB 1.580 33.530 31.823 0.211 0.000 0.985 184 V HN 0.611 nan 8.190 nan 0.000 0.459 185 V N 4.716 124.570 119.914 -0.100 0.000 2.311 185 V HA 0.328 4.442 4.120 -0.011 0.000 0.275 185 V C 0.073 176.096 176.094 -0.118 0.000 1.022 185 V CA -0.569 61.633 62.300 -0.164 0.000 0.830 185 V CB 1.222 32.976 31.823 -0.115 0.000 1.012 185 V HN 0.901 nan 8.190 nan 0.000 0.452 186 N N 3.548 122.127 118.700 -0.202 0.000 2.422 186 N HA 0.600 5.334 4.740 -0.011 0.000 0.266 186 N C 0.192 175.699 175.510 -0.004 0.000 1.007 186 N CA 0.967 53.998 53.050 -0.031 0.000 0.941 186 N CB 1.276 39.826 38.487 0.104 0.000 1.115 186 N HN 1.037 nan 8.380 nan 0.000 0.492 187 G N 3.683 112.506 108.800 0.040 0.000 2.780 187 G HA2 -0.130 3.823 3.960 -0.011 0.000 0.364 187 G HA3 -0.130 3.823 3.960 -0.011 0.000 0.364 187 G C -0.498 174.430 174.900 0.046 0.000 1.045 187 G CA -0.692 44.437 45.100 0.047 0.000 1.202 187 G HN 0.511 nan 8.290 nan 0.000 0.534 188 I N 2.644 123.256 120.570 0.069 0.000 2.320 188 I HA 0.301 4.465 4.170 -0.011 0.000 0.283 188 I C 1.444 177.647 176.117 0.143 0.000 1.086 188 I CA 0.540 61.902 61.300 0.102 0.000 1.539 188 I CB -0.646 37.420 38.000 0.110 0.000 1.504 188 I HN 0.477 nan 8.210 nan 0.000 0.661 189 G N 1.606 110.480 108.800 0.123 0.000 2.882 189 G HA2 0.455 4.409 3.960 -0.011 0.000 0.164 189 G HA3 0.455 4.409 3.960 -0.011 0.000 0.164 189 G C 1.117 176.138 174.900 0.202 0.000 1.429 189 G CA 0.358 45.534 45.100 0.127 0.000 1.059 189 G HN 0.351 nan 8.290 nan 0.000 0.581 190 A N -0.607 122.236 122.820 0.039 0.000 1.908 190 A HA 0.153 4.467 4.320 -0.011 0.000 0.218 190 A C 2.607 180.222 177.584 0.052 0.000 1.181 190 A CA 2.917 54.918 52.037 -0.060 0.000 0.627 190 A CB -0.889 17.963 19.000 -0.246 0.000 0.818 190 A HN 1.120 nan 8.150 nan 0.000 0.445 191 A N -0.927 121.896 122.820 0.005 0.000 1.871 191 A HA 0.333 4.646 4.320 -0.011 0.000 0.211 191 A C 2.448 180.056 177.584 0.040 0.000 1.207 191 A CA 1.463 53.490 52.037 -0.016 0.000 0.620 191 A CB -1.464 17.503 19.000 -0.055 0.000 0.860 191 A HN 0.746 nan 8.150 nan 0.000 0.450 192 G N -0.784 108.050 108.800 0.056 0.000 2.599 192 G HA2 -0.392 3.561 3.960 -0.011 0.000 0.219 192 G HA3 -0.392 3.561 3.960 -0.011 0.000 0.219 192 G C 1.509 176.460 174.900 0.086 0.000 1.193 192 G CA 1.618 46.750 45.100 0.053 0.000 0.778 192 G HN 0.541 nan 8.290 nan 0.000 0.589 193 Y N 2.178 122.490 120.300 0.019 0.000 2.002 193 Y HA -0.285 4.259 4.550 -0.010 0.000 0.268 193 Y C 2.868 178.758 175.900 -0.016 0.000 1.177 193 Y CA 2.558 60.634 58.100 -0.040 0.000 1.111 193 Y CB -0.482 37.889 38.460 -0.148 0.000 0.952 193 Y HN 0.200 nan 8.280 nan 0.000 0.491 194 N N 0.349 119.142 118.700 0.156 0.000 2.120 194 N HA -0.207 4.526 4.740 -0.011 0.000 0.188 194 N C 2.013 177.585 175.510 0.103 0.000 1.024 194 N CA 1.910 55.033 53.050 0.123 0.000 0.852 194 N CB -0.390 38.201 38.487 0.173 0.000 1.003 194 N HN 0.469 nan 8.380 nan 0.000 0.424 195 I N 0.867 121.434 120.570 -0.005 0.000 2.208 195 I HA -0.246 3.918 4.170 -0.011 0.000 0.245 195 I C 2.233 178.327 176.117 -0.040 0.000 1.097 195 I CA 0.894 62.161 61.300 -0.055 0.000 1.363 195 I CB -0.375 37.575 38.000 -0.084 0.000 1.051 195 I HN -0.089 nan 8.210 nan 0.000 0.413 196 V N 1.055 120.919 119.914 -0.083 0.000 2.233 196 V HA -0.319 3.794 4.120 -0.011 0.000 0.247 196 V C 2.455 178.482 176.094 -0.113 0.000 1.050 196 V CA 1.946 64.172 62.300 -0.123 0.000 1.010 196 V CB -0.715 31.017 31.823 -0.151 0.000 0.637 196 V HN 0.393 nan 8.190 nan 0.000 0.444 197 K N -0.958 119.358 120.400 -0.139 0.000 2.113 197 K HA -0.210 4.103 4.320 -0.011 0.000 0.208 197 K C 2.063 178.611 176.600 -0.087 0.000 1.047 197 K CA 1.839 58.038 56.287 -0.147 0.000 0.928 197 K CB -0.381 31.991 32.500 -0.214 0.000 0.716 197 K HN 0.372 nan 8.250 nan 0.000 0.446 198 F N 1.214 121.080 119.950 -0.141 0.000 2.113 198 F HA -0.116 4.403 4.527 -0.012 0.000 0.297 198 F C 2.127 177.845 175.800 -0.136 0.000 1.103 198 F CA 1.075 59.011 58.000 -0.106 0.000 1.248 198 F CB -0.364 38.587 39.000 -0.082 0.000 0.999 198 F HN -0.088 nan 8.300 nan 0.000 0.475 199 L N -0.606 120.611 121.223 -0.010 0.000 2.079 199 L HA -0.254 4.079 4.340 -0.011 0.000 0.210 199 L C 2.341 179.132 176.870 -0.131 0.000 1.081 199 L CA 1.083 55.810 54.840 -0.189 0.000 0.752 199 L CB -0.760 41.092 42.059 -0.345 0.000 0.896 199 L HN 0.197 nan 8.230 nan 0.000 0.433 200 L N -0.734 120.422 121.223 -0.111 0.000 2.005 200 L HA -0.209 4.125 4.340 -0.011 0.000 0.207 200 L C 2.352 179.170 176.870 -0.086 0.000 1.072 200 L CA 1.150 55.931 54.840 -0.098 0.000 0.744 200 L CB -0.701 41.295 42.059 -0.106 0.000 0.895 200 L HN 0.274 nan 8.230 nan 0.000 0.433 201 D N 0.429 120.763 120.400 -0.110 0.000 2.106 201 D HA -0.197 4.436 4.640 -0.011 0.000 0.191 201 D C 2.391 178.653 176.300 -0.063 0.000 0.997 201 D CA 1.332 55.261 54.000 -0.117 0.000 0.834 201 D CB -0.325 40.345 40.800 -0.216 0.000 0.956 201 D HN 0.238 nan 8.370 nan 0.000 0.448 202 L N -0.616 120.589 121.223 -0.030 0.000 2.043 202 L HA -0.127 4.206 4.340 -0.011 0.000 0.212 202 L C 1.843 178.727 176.870 0.023 0.000 1.075 202 L CA 1.624 56.479 54.840 0.025 0.000 0.752 202 L CB -0.263 41.848 42.059 0.086 0.000 0.891 202 L HN 0.302 nan 8.230 nan 0.000 0.432 203 G N -2.002 106.800 108.800 0.002 0.000 2.834 203 G HA2 -0.110 3.844 3.960 -0.011 0.000 0.217 203 G HA3 -0.110 3.844 3.960 -0.011 0.000 0.217 203 G C -0.098 174.804 174.900 0.005 0.000 0.974 203 G CA -0.348 44.756 45.100 0.006 0.000 0.826 203 G HN -0.008 nan 8.290 nan 0.000 0.584 204 V N 1.820 121.722 119.914 -0.019 0.000 2.686 204 V HA 0.355 4.468 4.120 -0.011 0.000 0.295 204 V C 1.215 177.285 176.094 -0.041 0.000 1.055 204 V CA 0.150 62.430 62.300 -0.033 0.000 1.050 204 V CB 1.613 33.362 31.823 -0.123 0.000 0.984 204 V HN 0.168 nan 8.190 nan 0.000 0.482 205 K N 2.668 123.055 120.400 -0.023 0.000 2.240 205 K HA 0.120 4.434 4.320 -0.011 0.000 0.202 205 K C 0.779 177.364 176.600 -0.024 0.000 1.053 205 K CA 0.407 56.681 56.287 -0.022 0.000 0.973 205 K CB -0.039 32.456 32.500 -0.008 0.000 0.924 205 K HN 0.562 nan 8.250 nan 0.000 0.477 206 N N 1.734 120.426 118.700 -0.014 0.000 2.918 206 N HA 0.099 4.833 4.740 -0.011 0.000 0.247 206 N C -1.461 174.038 175.510 -0.018 0.000 1.117 206 N CA -0.068 52.977 53.050 -0.009 0.000 1.005 206 N CB 0.217 38.710 38.487 0.009 0.000 1.297 206 N HN -0.251 nan 8.380 nan 0.000 0.513 207 V N 2.635 122.526 119.914 -0.039 0.000 2.394 207 V HA 0.406 4.519 4.120 -0.011 0.000 0.282 207 V C -0.035 176.039 176.094 -0.033 0.000 1.031 207 V CA -0.842 61.425 62.300 -0.054 0.000 0.881 207 V CB 1.606 33.375 31.823 -0.091 0.000 0.982 207 V HN 0.165 nan 8.190 nan 0.000 0.451 208 V N 4.273 124.176 119.914 -0.018 0.000 2.378 208 V HA 0.667 4.780 4.120 -0.011 0.000 0.288 208 V C 0.475 176.567 176.094 -0.003 0.000 1.016 208 V CA -0.617 61.681 62.300 -0.002 0.000 0.840 208 V CB 1.529 33.363 31.823 0.019 0.000 0.994 208 V HN 0.979 nan 8.190 nan 0.000 0.431 209 A N 5.215 128.032 122.820 -0.004 0.000 2.328 209 A HA 0.762 5.076 4.320 -0.011 0.000 0.284 209 A C -0.459 177.140 177.584 0.025 0.000 1.160 209 A CA -0.300 51.739 52.037 0.003 0.000 0.818 209 A CB 0.740 19.743 19.000 0.005 0.000 1.087 209 A HN 0.722 nan 8.150 nan 0.000 0.504 210 V N 3.685 123.621 119.914 0.037 0.000 2.577 210 V HA 0.444 4.558 4.120 -0.011 0.000 0.303 210 V C -0.254 175.880 176.094 0.067 0.000 1.042 210 V CA -0.607 61.728 62.300 0.059 0.000 0.872 210 V CB 1.632 33.510 31.823 0.091 0.000 0.998 210 V HN 1.082 nan 8.190 nan 0.000 0.423 211 D N 2.484 122.923 120.400 0.066 0.000 2.846 211 D HA 0.377 5.010 4.640 -0.011 0.000 0.273 211 D C 0.814 177.156 176.300 0.069 0.000 1.145 211 D CA -0.680 53.362 54.000 0.070 0.000 1.091 211 D CB 1.760 42.601 40.800 0.067 0.000 1.364 211 D HN 0.208 nan 8.370 nan 0.000 0.613 212 R N 0.173 120.712 120.500 0.065 0.000 2.139 212 R HA -0.101 4.233 4.340 -0.011 0.000 0.243 212 R C 1.001 177.332 176.300 0.052 0.000 1.145 212 R CA 1.157 57.293 56.100 0.060 0.000 0.976 212 R CB -0.243 30.088 30.300 0.053 0.000 0.866 212 R HN 0.251 nan 8.270 nan 0.000 0.449 213 K N 0.237 120.665 120.400 0.047 0.000 2.493 213 K HA 0.251 4.564 4.320 -0.011 0.000 0.207 213 K C 0.814 177.433 176.600 0.032 0.000 1.033 213 K CA 0.489 56.798 56.287 0.037 0.000 1.161 213 K CB 0.411 32.931 32.500 0.033 0.000 0.873 213 K HN 0.316 nan 8.250 nan 0.000 0.491 214 G N 1.570 110.393 108.800 0.038 0.000 2.660 214 G HA2 -0.261 3.692 3.960 -0.011 0.000 0.215 214 G HA3 -0.261 3.692 3.960 -0.011 0.000 0.215 214 G C -0.266 174.653 174.900 0.030 0.000 1.345 214 G CA -0.809 44.309 45.100 0.030 0.000 0.877 214 G HN 0.203 nan 8.290 nan 0.000 0.549 215 I N 0.526 121.108 120.570 0.020 0.000 2.821 215 I HA 0.012 4.175 4.170 -0.011 0.000 0.294 215 I C 0.764 176.892 176.117 0.019 0.000 1.210 215 I CA -0.220 61.092 61.300 0.020 0.000 1.430 215 I CB 0.086 38.091 38.000 0.009 0.000 1.356 215 I HN 0.341 nan 8.210 nan 0.000 0.563 216 L N 8.075 129.312 121.223 0.023 0.000 2.418 216 L HA 0.157 4.490 4.340 -0.011 0.000 0.274 216 L C 0.358 177.236 176.870 0.014 0.000 1.135 216 L CA 0.784 55.638 54.840 0.023 0.000 0.870 216 L CB -0.411 41.666 42.059 0.030 0.000 1.154 216 L HN 0.563 nan 8.230 nan 0.000 0.462 217 N N 2.401 121.108 118.700 0.012 0.000 2.397 217 N HA 0.095 4.828 4.740 -0.011 0.000 0.291 217 N C 0.630 176.143 175.510 0.005 0.000 1.065 217 N CA -0.373 52.680 53.050 0.006 0.000 0.884 217 N CB 1.712 40.201 38.487 0.003 0.000 1.551 217 N HN 0.505 nan 8.380 nan 0.000 0.487 218 E N 3.011 123.212 120.200 0.002 0.000 2.086 218 E HA -0.236 4.107 4.350 -0.011 0.000 0.205 218 E C 0.841 177.441 176.600 -0.001 0.000 1.027 218 E CA 1.742 58.141 56.400 -0.000 0.000 0.830 218 E CB -0.011 29.687 29.700 -0.004 0.000 0.751 218 E HN 0.707 nan 8.360 nan 0.000 0.456 219 N N 0.711 119.410 118.700 -0.001 0.000 2.021 219 N HA -0.140 4.594 4.740 -0.011 0.000 0.198 219 N C 0.102 175.612 175.510 0.000 0.000 1.041 219 N CA 1.073 54.122 53.050 -0.002 0.000 0.862 219 N CB -0.143 38.342 38.487 -0.002 0.000 1.048 219 N HN 0.143 nan 8.380 nan 0.000 0.427 220 D N 1.798 122.199 120.400 0.002 0.000 2.470 220 D HA 0.046 4.679 4.640 -0.011 0.000 0.226 220 D C -1.541 174.762 176.300 0.006 0.000 1.196 220 D CA -1.108 52.894 54.000 0.003 0.000 0.979 220 D CB 0.747 41.550 40.800 0.004 0.000 1.059 220 D HN 0.355 nan 8.370 nan 0.000 0.515 221 P HA -0.144 nan 4.420 nan 0.000 0.229 221 P C 1.021 178.327 177.300 0.010 0.000 1.150 221 P CA 0.673 63.777 63.100 0.006 0.000 0.765 221 P CB 0.681 32.383 31.700 0.003 0.000 0.783 222 E N 0.328 120.534 120.200 0.011 0.000 2.085 222 E HA -0.133 4.211 4.350 -0.011 0.000 0.194 222 E C 2.075 178.687 176.600 0.020 0.000 0.994 222 E CA 2.160 58.568 56.400 0.014 0.000 0.801 222 E CB -1.304 28.403 29.700 0.013 0.000 0.743 222 E HN 0.454 nan 8.360 nan 0.000 0.453 223 T N -1.635 112.932 114.554 0.020 0.000 2.995 223 T HA -0.064 4.279 4.350 -0.011 0.000 0.269 223 T C 1.548 176.268 174.700 0.033 0.000 1.091 223 T CA 0.376 62.493 62.100 0.027 0.000 1.128 223 T CB -0.472 68.410 68.868 0.024 0.000 0.891 223 T HN -0.009 nan 8.240 nan 0.000 0.492 224 C N 3.068 122.384 119.300 0.027 0.000 2.518 224 C HA 0.474 4.927 4.460 -0.011 0.000 0.456 224 C C 1.944 176.952 174.990 0.031 0.000 1.016 224 C CA -1.217 57.819 59.018 0.029 0.000 1.210 224 C CB -2.354 25.396 27.740 0.016 0.000 1.542 224 C HN 0.538 nan 8.230 nan 0.000 0.545 225 L N 2.276 123.526 121.223 0.046 0.000 1.886 225 L HA -0.087 4.247 4.340 -0.011 0.000 0.226 225 L C 1.391 178.289 176.870 0.046 0.000 1.091 225 L CA 1.396 56.265 54.840 0.048 0.000 0.799 225 L CB -0.676 41.421 42.059 0.063 0.000 0.889 225 L HN 0.646 nan 8.230 nan 0.000 0.429 226 N N -0.260 118.485 118.700 0.075 0.000 2.418 226 N HA 0.008 4.741 4.740 -0.011 0.000 0.283 226 N C 0.346 175.854 175.510 -0.005 0.000 1.267 226 N CA -0.453 52.632 53.050 0.058 0.000 0.975 226 N CB -0.034 38.535 38.487 0.138 0.000 1.167 226 N HN 0.324 nan 8.380 nan 0.000 0.581 227 E N -1.827 118.285 120.200 -0.146 0.000 2.526 227 E HA -0.155 4.189 4.350 -0.011 0.000 0.205 227 E C -0.600 175.773 176.600 -0.378 0.000 1.104 227 E CA 0.682 56.898 56.400 -0.307 0.000 0.899 227 E CB -0.573 28.848 29.700 -0.464 0.000 0.838 227 E HN 0.546 nan 8.360 nan 0.000 0.564 232 I N 2.265 122.879 120.570 0.074 0.000 2.454 232 I HA -0.087 4.076 4.170 -0.011 0.000 0.254 232 I C 2.492 178.609 176.117 0.000 0.000 1.156 232 I CA 1.661 62.969 61.300 0.014 0.000 1.433 232 I CB -1.275 36.747 38.000 0.037 0.000 1.082 232 I HN 0.257 nan 8.210 nan 0.000 0.432 233 A N 0.553 123.382 122.820 0.016 0.000 2.066 233 A HA -0.117 4.197 4.320 -0.011 0.000 0.218 233 A C 2.390 179.971 177.584 -0.005 0.000 1.157 233 A CA 0.816 52.857 52.037 0.006 0.000 0.670 233 A CB -0.394 18.613 19.000 0.012 0.000 0.804 233 A HN 0.325 nan 8.150 nan 0.000 0.453 234 R N -0.395 120.101 120.500 -0.007 0.000 2.240 234 R HA 0.151 4.485 4.340 -0.011 0.000 0.203 234 R C 1.379 177.666 176.300 -0.021 0.000 1.011 234 R CA 1.177 57.269 56.100 -0.013 0.000 1.007 234 R CB -0.173 30.119 30.300 -0.012 0.000 0.911 234 R HN 0.788 nan 8.270 nan 0.000 0.468 235 I N -2.497 118.056 120.570 -0.030 0.000 4.081 235 I HA 0.270 4.433 4.170 -0.011 0.000 0.333 235 I C 0.165 176.253 176.117 -0.047 0.000 1.413 235 I CA -0.371 60.903 61.300 -0.043 0.000 1.110 235 I CB 0.628 38.592 38.000 -0.060 0.000 1.082 235 I HN -0.127 nan 8.210 nan 0.000 0.402 236 T N -2.791 111.741 114.554 -0.037 0.000 2.669 236 T HA 0.396 4.739 4.350 -0.011 0.000 0.283 236 T C 0.115 174.801 174.700 -0.023 0.000 1.019 236 T CA -0.581 61.497 62.100 -0.037 0.000 1.039 236 T CB 0.973 69.817 68.868 -0.041 0.000 1.374 236 T HN 0.137 nan 8.240 nan 0.000 0.523 237 N N 1.894 120.583 118.700 -0.019 0.000 2.642 237 N HA -0.097 4.636 4.740 -0.011 0.000 0.269 237 N C -1.398 174.106 175.510 -0.010 0.000 1.073 237 N CA 0.668 53.712 53.050 -0.011 0.000 0.748 237 N CB -0.436 38.047 38.487 -0.006 0.000 0.894 237 N HN 0.576 nan 8.380 nan 0.000 0.548 238 P HA -0.106 nan 4.420 nan 0.000 0.218 238 P C 0.332 177.629 177.300 -0.006 0.000 1.152 238 P CA 1.049 64.143 63.100 -0.009 0.000 0.826 238 P CB 0.125 31.819 31.700 -0.010 0.000 0.790 239 E N 0.460 120.658 120.200 -0.003 0.000 2.505 239 E HA -0.011 4.332 4.350 -0.011 0.000 0.197 239 E C 0.095 176.693 176.600 -0.003 0.000 1.111 239 E CA -0.160 56.239 56.400 -0.002 0.000 0.887 239 E CB -0.570 29.131 29.700 0.001 0.000 0.913 239 E HN 0.192 nan 8.360 nan 0.000 0.517 240 R N 0.356 120.853 120.500 -0.004 0.000 3.484 240 R HA -0.222 4.111 4.340 -0.011 0.000 0.260 240 R C -0.023 176.274 176.300 -0.005 0.000 1.053 240 R CA 0.338 56.436 56.100 -0.005 0.000 0.703 240 R CB -2.485 27.812 30.300 -0.005 0.000 1.089 240 R HN 0.287 nan 8.270 nan 0.000 0.459 241 L N -0.099 121.122 121.223 -0.004 0.000 2.472 241 L HA 0.180 4.514 4.340 -0.011 0.000 0.273 241 L C 1.021 177.887 176.870 -0.006 0.000 1.254 241 L CA 0.467 55.304 54.840 -0.005 0.000 0.823 241 L CB 0.446 42.502 42.059 -0.003 0.000 1.096 241 L HN 0.198 nan 8.230 nan 0.000 0.521 242 S N -0.937 114.757 115.700 -0.010 0.000 2.542 242 S HA 0.759 5.222 4.470 -0.011 0.000 0.276 242 S C -0.572 174.017 174.600 -0.019 0.000 1.148 242 S CA 0.161 58.355 58.200 -0.011 0.000 0.886 242 S CB 1.562 64.757 63.200 -0.009 0.000 1.109 242 S HN 1.229 nan 8.310 nan 0.000 0.458 243 G N 3.425 112.214 108.800 -0.019 0.000 2.278 243 G HA2 0.185 4.138 3.960 -0.011 0.000 0.265 243 G HA3 0.185 4.138 3.960 -0.011 0.000 0.265 243 G C -1.615 173.266 174.900 -0.032 0.000 1.329 243 G CA 0.057 45.138 45.100 -0.032 0.000 1.017 243 G HN 0.944 nan 8.290 nan 0.000 0.472 244 D N -0.559 119.805 120.400 -0.059 0.000 2.529 244 D HA 0.487 5.120 4.640 -0.011 0.000 0.273 244 D C 1.802 178.055 176.300 -0.080 0.000 1.197 244 D CA -0.325 53.639 54.000 -0.060 0.000 1.070 244 D CB 1.243 41.993 40.800 -0.083 0.000 1.134 244 D HN 0.676 nan 8.370 nan 0.000 0.590 245 L N 0.295 121.482 121.223 -0.059 0.000 1.990 245 L HA -0.191 4.142 4.340 -0.011 0.000 0.213 245 L C 2.367 179.125 176.870 -0.187 0.000 1.072 245 L CA 2.212 57.039 54.840 -0.022 0.000 0.755 245 L CB -1.019 41.110 42.059 0.116 0.000 0.889 245 L HN 0.705 nan 8.230 nan 0.000 0.432 246 E N -1.565 118.303 120.200 -0.554 0.000 2.160 246 E HA -0.238 4.106 4.350 -0.011 0.000 0.195 246 E C 1.788 178.140 176.600 -0.413 0.000 0.991 246 E CA 1.694 57.578 56.400 -0.860 0.000 0.810 246 E CB -0.034 28.821 29.700 -1.409 0.000 0.742 246 E HN 0.630 nan 8.360 nan 0.000 0.466 247 T N 0.054 114.448 114.554 -0.267 0.000 2.812 247 T HA -0.027 4.316 4.350 -0.011 0.000 0.264 247 T C 1.778 176.427 174.700 -0.084 0.000 1.042 247 T CA 1.113 63.122 62.100 -0.152 0.000 1.140 247 T CB -0.141 68.662 68.868 -0.108 0.000 0.870 247 T HN 0.308 nan 8.240 nan 0.000 0.445 248 A N 0.860 123.648 122.820 -0.054 0.000 2.066 248 A HA 0.185 4.499 4.320 -0.011 0.000 0.218 248 A C 2.062 179.668 177.584 0.036 0.000 1.157 248 A CA 0.757 52.797 52.037 0.005 0.000 0.670 248 A CB -0.642 18.381 19.000 0.038 0.000 0.804 248 A HN 0.477 nan 8.150 nan 0.000 0.453 249 L N -0.158 121.077 121.223 0.021 0.000 2.554 249 L HA 0.020 4.353 4.340 -0.011 0.000 0.226 249 L C 0.181 177.074 176.870 0.039 0.000 1.137 249 L CA -0.024 54.855 54.840 0.064 0.000 0.863 249 L CB -0.201 41.902 42.059 0.074 0.000 0.985 249 L HN 0.384 nan 8.230 nan 0.000 0.451 250 E N 0.490 120.692 120.200 0.002 0.000 2.292 250 E HA 0.125 4.468 4.350 -0.011 0.000 0.265 250 E C 1.130 177.742 176.600 0.021 0.000 1.093 250 E CA 0.565 56.965 56.400 0.001 0.000 0.922 250 E CB 0.326 30.014 29.700 -0.021 0.000 1.001 250 E HN 0.330 nan 8.360 nan 0.000 0.444 251 G N 2.761 111.578 108.800 0.027 0.000 2.189 251 G HA2 -0.369 3.584 3.960 -0.011 0.000 0.267 251 G HA3 -0.369 3.584 3.960 -0.011 0.000 0.267 251 G C 0.456 175.389 174.900 0.055 0.000 0.975 251 G CA 0.076 45.196 45.100 0.034 0.000 0.644 251 G HN 0.768 nan 8.290 nan 0.000 0.537 252 A N -0.037 122.826 122.820 0.072 0.000 2.462 252 A HA 0.535 4.849 4.320 -0.011 0.000 0.243 252 A C 1.139 178.796 177.584 0.122 0.000 1.076 252 A CA 0.820 52.924 52.037 0.111 0.000 0.773 252 A CB 0.334 19.415 19.000 0.135 0.000 1.010 252 A HN 0.262 nan 8.150 nan 0.000 0.493 253 D N 0.188 120.701 120.400 0.188 0.000 2.338 253 D HA 0.166 4.800 4.640 -0.011 0.000 0.208 253 D C -0.644 175.719 176.300 0.104 0.000 0.997 253 D CA 1.135 55.245 54.000 0.184 0.000 0.880 253 D CB 0.242 41.249 40.800 0.344 0.000 0.980 253 D HN 0.455 nan 8.370 nan 0.000 0.509 254 F N -0.063 119.934 119.950 0.079 0.000 2.588 254 F HA 0.400 4.917 4.527 -0.016 0.000 0.310 254 F C -0.880 174.979 175.800 0.098 0.000 1.082 254 F CA -1.310 56.718 58.000 0.047 0.000 0.929 254 F CB 2.061 41.078 39.000 0.028 0.000 1.254 254 F HN -0.326 nan 8.300 nan 0.000 0.455 255 F N 4.589 124.605 119.950 0.110 0.000 2.496 255 F HA 0.663 5.182 4.527 -0.013 0.000 0.341 255 F C -1.331 174.533 175.800 0.107 0.000 1.134 255 F CA -0.849 57.211 58.000 0.100 0.000 0.968 255 F CB 0.738 39.792 39.000 0.091 0.000 1.205 255 F HN 0.305 nan 8.300 nan 0.000 0.436 256 I N 6.310 126.553 120.570 -0.544 0.000 2.388 256 I HA 0.350 4.514 4.170 -0.011 0.000 0.281 256 I C 0.476 176.213 176.117 -0.634 0.000 1.046 256 I CA -0.590 60.508 61.300 -0.337 0.000 1.187 256 I CB 0.954 38.888 38.000 -0.109 0.000 1.351 256 I HN 0.782 nan 8.210 nan 0.000 0.472 257 G N 4.301 112.719 108.800 -0.637 0.000 2.332 257 G HA2 0.459 4.412 3.960 -0.011 0.000 0.310 257 G HA3 0.459 4.412 3.960 -0.011 0.000 0.310 257 G C -0.504 174.365 174.900 -0.052 0.000 1.123 257 G CA -0.237 44.647 45.100 -0.360 0.000 0.873 257 G HN 0.357 nan 8.290 nan 0.000 0.460 258 V N 2.409 122.306 119.914 -0.029 0.000 2.786 258 V HA 0.337 4.450 4.120 -0.011 0.000 0.326 258 V C 0.500 176.609 176.094 0.024 0.000 1.185 258 V CA 0.455 62.756 62.300 0.003 0.000 1.355 258 V CB -0.038 31.773 31.823 -0.019 0.000 1.275 258 V HN 0.978 nan 8.190 nan 0.000 0.611 259 S N 2.393 118.127 115.700 0.055 0.000 3.385 259 S HA 0.609 5.072 4.470 -0.011 0.000 0.176 259 S C 0.564 175.203 174.600 0.065 0.000 0.851 259 S CA -0.618 57.622 58.200 0.066 0.000 1.039 259 S CB 1.099 64.356 63.200 0.094 0.000 1.241 259 S HN 0.434 nan 8.310 nan 0.000 0.859 260 R N -0.135 120.414 120.500 0.083 0.000 2.950 260 R HA 0.685 5.018 4.340 -0.011 0.000 0.253 260 R C -0.290 176.052 176.300 0.070 0.000 1.168 260 R CA -0.552 55.587 56.100 0.066 0.000 1.014 260 R CB 1.358 31.694 30.300 0.058 0.000 1.228 260 R HN 0.625 nan 8.270 nan 0.000 0.487 261 G N 0.121 108.950 108.800 0.048 0.000 2.425 261 G HA2 0.167 4.120 3.960 -0.011 0.000 0.302 261 G HA3 0.167 4.120 3.960 -0.011 0.000 0.302 261 G C -0.464 174.447 174.900 0.017 0.000 1.159 261 G CA -0.388 44.733 45.100 0.036 0.000 0.865 261 G HN 0.714 nan 8.290 nan 0.000 0.515 262 N N -0.560 118.137 118.700 -0.005 0.000 2.688 262 N HA -0.189 4.545 4.740 -0.011 0.000 0.258 262 N C 0.862 176.341 175.510 -0.052 0.000 1.016 262 N CA 1.249 54.272 53.050 -0.045 0.000 0.747 262 N CB -0.882 37.580 38.487 -0.043 0.000 0.895 262 N HN 0.837 nan 8.380 nan 0.000 0.543 263 I N -4.199 116.347 120.570 -0.038 0.000 4.403 263 I HA 0.275 4.438 4.170 -0.011 0.000 0.331 263 I C 0.368 176.433 176.117 -0.087 0.000 1.327 263 I CA -0.151 61.144 61.300 -0.009 0.000 1.175 263 I CB 0.503 38.557 38.000 0.091 0.000 1.165 263 I HN 0.051 nan 8.210 nan 0.000 0.413 264 L N 3.654 124.753 121.223 -0.207 0.000 2.262 264 L HA 0.472 4.806 4.340 -0.011 0.000 0.288 264 L C -0.305 176.168 176.870 -0.662 0.000 1.035 264 L CA -0.459 54.147 54.840 -0.390 0.000 0.820 264 L CB 0.812 42.628 42.059 -0.405 0.000 1.204 264 L HN 0.122 nan 8.230 nan 0.000 0.424 265 K N 7.217 126.787 120.400 -1.384 0.000 2.349 265 K HA 0.175 4.488 4.320 -0.011 0.000 0.288 265 K C -1.459 174.678 176.600 -0.771 0.000 1.058 265 K CA -1.525 54.036 56.287 -1.211 0.000 0.953 265 K CB 1.021 32.490 32.500 -1.718 0.000 0.997 265 K HN 0.452 nan 8.250 nan 0.000 0.477 266 P HA -0.254 nan 4.420 nan 0.000 0.219 266 P C 0.513 177.713 177.300 -0.166 0.000 1.151 266 P CA 1.513 64.470 63.100 -0.240 0.000 0.850 266 P CB 0.395 31.989 31.700 -0.176 0.000 0.784 267 E N -1.553 118.536 120.200 -0.185 0.000 2.285 267 E HA -0.093 4.251 4.350 -0.011 0.000 0.194 267 E C 1.828 178.512 176.600 0.140 0.000 0.997 267 E CA 0.601 56.988 56.400 -0.022 0.000 0.845 267 E CB -0.518 29.192 29.700 0.017 0.000 0.782 267 E HN 0.450 nan 8.360 nan 0.000 0.491 268 W N 0.516 121.783 121.300 -0.056 0.000 2.595 268 W HA 0.079 4.731 4.660 -0.013 0.000 0.257 268 W C 1.905 178.387 176.519 -0.061 0.000 1.267 268 W CA -0.165 57.146 57.345 -0.058 0.000 1.300 268 W CB -0.911 28.504 29.460 -0.076 0.000 1.120 268 W HN 0.047 nan 8.180 nan 0.000 0.618 269 I N 0.617 121.258 120.570 0.118 0.000 2.394 269 I HA -0.260 3.903 4.170 -0.011 0.000 0.251 269 I C 1.949 178.094 176.117 0.047 0.000 1.136 269 I CA 1.324 62.653 61.300 0.047 0.000 1.425 269 I CB -0.426 37.568 38.000 -0.011 0.000 1.079 269 I HN -0.124 nan 8.210 nan 0.000 0.425 270 K N 0.846 121.277 120.400 0.051 0.000 2.504 270 K HA -0.057 4.256 4.320 -0.011 0.000 0.195 270 K C 1.443 178.067 176.600 0.041 0.000 1.036 270 K CA 0.597 56.907 56.287 0.037 0.000 0.984 270 K CB 0.071 32.590 32.500 0.032 0.000 0.788 270 K HN 0.318 nan 8.250 nan 0.000 0.488 271 K N 0.031 120.466 120.400 0.059 0.000 2.374 271 K HA 0.168 4.481 4.320 -0.011 0.000 0.196 271 K C 0.476 177.098 176.600 0.036 0.000 1.023 271 K CA 0.111 56.424 56.287 0.042 0.000 1.103 271 K CB 0.327 32.852 32.500 0.041 0.000 0.848 271 K HN 0.109 nan 8.250 nan 0.000 0.528 272 M N 1.180 120.805 119.600 0.042 0.000 2.359 272 M HA 0.078 4.552 4.480 -0.011 0.000 0.322 272 M C 0.780 177.095 176.300 0.024 0.000 1.166 272 M CA -0.419 54.905 55.300 0.040 0.000 1.067 272 M CB 1.367 33.996 32.600 0.047 0.000 1.523 272 M HN -0.018 nan 8.290 nan 0.000 0.467 273 S N 0.965 116.680 115.700 0.024 0.000 2.592 273 S HA 0.177 4.641 4.470 -0.011 0.000 0.256 273 S C 0.090 174.684 174.600 -0.010 0.000 1.369 273 S CA -0.428 57.778 58.200 0.010 0.000 0.984 273 S CB 0.331 63.544 63.200 0.021 0.000 0.919 273 S HN 0.610 nan 8.310 nan 0.000 0.576 274 R N 1.122 121.606 120.500 -0.027 0.000 2.698 274 R HA 0.175 4.509 4.340 -0.011 0.000 0.266 274 R C 0.091 176.341 176.300 -0.084 0.000 1.026 274 R CA 0.637 56.703 56.100 -0.056 0.000 1.102 274 R CB -0.246 30.011 30.300 -0.071 0.000 0.978 274 R HN 0.746 nan 8.270 nan 0.000 0.436 275 K N 1.316 121.654 120.400 -0.104 0.000 4.405 275 K HA -0.156 4.157 4.320 -0.011 0.000 0.287 275 K C -2.333 174.244 176.600 -0.038 0.000 0.905 275 K CA 0.436 56.656 56.287 -0.111 0.000 0.867 275 K CB -1.009 31.252 32.500 -0.398 0.000 1.652 275 K HN 0.513 nan 8.250 nan 0.000 0.435 276 P HA 0.163 nan 4.420 nan 0.000 0.285 276 P C -0.165 177.065 177.300 -0.115 0.000 1.259 276 P CA -0.428 62.625 63.100 -0.079 0.000 0.794 276 P CB 1.303 32.992 31.700 -0.018 0.000 0.940 277 V N 5.155 124.856 119.914 -0.355 0.000 2.439 277 V HA 0.288 4.401 4.120 -0.011 0.000 0.282 277 V C 0.536 176.546 176.094 -0.140 0.000 1.039 277 V CA -0.398 61.678 62.300 -0.373 0.000 0.913 277 V CB 1.124 32.387 31.823 -0.933 0.000 0.983 277 V HN 0.408 nan 8.190 nan 0.000 0.460 278 I N 5.476 126.076 120.570 0.050 0.000 2.420 278 I HA 0.397 4.560 4.170 -0.011 0.000 0.282 278 I C -0.886 175.509 176.117 0.464 0.000 1.019 278 I CA -0.388 61.058 61.300 0.243 0.000 1.130 278 I CB 1.323 39.430 38.000 0.179 0.000 1.262 278 I HN 0.363 nan 8.210 nan 0.000 0.454 279 F N 4.857 124.945 119.950 0.229 0.000 2.334 279 F HA 0.492 5.013 4.527 -0.009 0.000 0.367 279 F C 0.786 176.684 175.800 0.164 0.000 1.115 279 F CA -1.586 56.501 58.000 0.144 0.000 1.116 279 F CB 1.444 40.506 39.000 0.103 0.000 1.230 279 F HN 0.492 nan 8.300 nan 0.000 0.484 280 A N 5.858 128.863 122.820 0.308 0.000 2.937 280 A HA 0.501 4.814 4.320 -0.011 0.000 0.338 280 A C 0.438 178.101 177.584 0.133 0.000 1.273 280 A CA -0.336 51.852 52.037 0.252 0.000 0.937 280 A CB -0.456 18.664 19.000 0.200 0.000 1.133 280 A HN 0.752 nan 8.150 nan 0.000 0.491 281 L N 1.094 122.378 121.223 0.101 0.000 2.645 281 L HA 0.204 4.537 4.340 -0.011 0.000 0.234 281 L C 1.192 178.083 176.870 0.035 0.000 1.165 281 L CA -0.014 54.848 54.840 0.036 0.000 0.944 281 L CB -0.508 41.551 42.059 0.000 0.000 1.149 281 L HN 0.651 nan 8.230 nan 0.000 0.446 282 A N 1.500 124.356 122.820 0.059 0.000 2.363 282 A HA 0.420 4.734 4.320 -0.011 0.000 0.270 282 A C 0.014 177.622 177.584 0.039 0.000 1.121 282 A CA -0.379 51.688 52.037 0.049 0.000 0.800 282 A CB 0.256 19.296 19.000 0.068 0.000 1.052 282 A HN 0.494 nan 8.150 nan 0.000 0.493 283 N N 2.064 120.780 118.700 0.026 0.000 2.319 283 N HA 0.626 5.359 4.740 -0.011 0.000 0.305 283 N C -1.665 173.858 175.510 0.020 0.000 1.103 283 N CA -1.515 51.549 53.050 0.023 0.000 0.815 283 N CB 1.493 39.988 38.487 0.013 0.000 1.288 283 N HN 0.230 nan 8.380 nan 0.000 0.493 284 P HA 0.098 nan 4.420 nan 0.000 0.235 284 P C -0.568 176.753 177.300 0.035 0.000 1.177 284 P CA 0.232 63.347 63.100 0.025 0.000 0.785 284 P CB 0.469 32.180 31.700 0.019 0.000 0.885 285 V N 2.970 122.903 119.914 0.031 0.000 2.383 285 V HA 0.292 4.406 4.120 -0.011 0.000 0.275 285 V C -2.352 173.765 176.094 0.037 0.000 1.036 285 V CA -1.954 60.365 62.300 0.032 0.000 0.889 285 V CB 1.240 33.076 31.823 0.022 0.000 0.985 285 V HN -0.016 nan 8.190 nan 0.000 0.459 286 P HA 0.234 nan 4.420 nan 0.000 0.274 286 P C 0.532 177.864 177.300 0.054 0.000 1.231 286 P CA -0.333 62.797 63.100 0.050 0.000 0.790 286 P CB 0.905 32.624 31.700 0.031 0.000 0.951 287 E N 0.976 121.240 120.200 0.106 0.000 2.169 287 E HA -0.146 4.198 4.350 -0.011 0.000 0.202 287 E C 0.765 177.373 176.600 0.012 0.000 1.016 287 E CA 1.443 57.912 56.400 0.116 0.000 0.817 287 E CB -0.227 29.647 29.700 0.290 0.000 0.736 287 E HN 0.386 nan 8.360 nan 0.000 0.462 288 I N -0.715 119.851 120.570 -0.007 0.000 2.827 288 I HA 0.132 4.296 4.170 -0.011 0.000 0.298 288 I C -1.353 174.725 176.117 -0.065 0.000 1.235 288 I CA -1.129 60.127 61.300 -0.075 0.000 1.021 288 I CB 2.055 39.978 38.000 -0.128 0.000 1.259 288 I HN -0.214 nan 8.210 nan 0.000 0.427 289 D N 7.053 127.401 120.400 -0.086 0.000 2.455 289 D HA 0.144 4.778 4.640 -0.011 0.000 0.241 289 D C -1.871 174.350 176.300 -0.131 0.000 1.138 289 D CA -0.907 53.029 54.000 -0.106 0.000 0.877 289 D CB 1.463 42.208 40.800 -0.092 0.000 1.187 289 D HN 0.230 nan 8.370 nan 0.000 0.451 290 P HA -0.170 nan 4.420 nan 0.000 0.214 290 P C 0.937 178.154 177.300 -0.138 0.000 1.163 290 P CA 1.042 64.017 63.100 -0.208 0.000 0.883 290 P CB 0.176 31.616 31.700 -0.435 0.000 0.788 291 E N -0.416 119.700 120.200 -0.140 0.000 2.077 291 E HA -0.173 4.171 4.350 -0.011 0.000 0.193 291 E C 1.775 178.340 176.600 -0.059 0.000 0.989 291 E CA 0.890 57.246 56.400 -0.073 0.000 0.800 291 E CB -1.278 28.393 29.700 -0.049 0.000 0.746 291 E HN -0.006 nan 8.360 nan 0.000 0.452 292 L N 0.015 121.195 121.223 -0.071 0.000 2.191 292 L HA -0.005 4.328 4.340 -0.011 0.000 0.212 292 L C 2.027 178.858 176.870 -0.066 0.000 1.103 292 L CA 2.074 56.873 54.840 -0.067 0.000 0.769 292 L CB -0.831 41.179 42.059 -0.081 0.000 0.908 292 L HN 0.169 nan 8.230 nan 0.000 0.438 293 A N -0.651 122.129 122.820 -0.066 0.000 1.897 293 A HA -0.143 4.171 4.320 -0.011 0.000 0.215 293 A C 2.411 179.977 177.584 -0.030 0.000 1.181 293 A CA 1.302 53.308 52.037 -0.052 0.000 0.620 293 A CB -0.416 18.559 19.000 -0.042 0.000 0.821 293 A HN 0.423 nan 8.150 nan 0.000 0.443 294 R N -0.064 120.420 120.500 -0.027 0.000 2.083 294 R HA -0.106 4.227 4.340 -0.011 0.000 0.237 294 R C 2.088 178.384 176.300 -0.006 0.000 1.137 294 R CA 1.616 57.709 56.100 -0.010 0.000 0.951 294 R CB -0.191 30.102 30.300 -0.012 0.000 0.851 294 R HN 0.493 nan 8.270 nan 0.000 0.434 295 E N 0.051 120.241 120.200 -0.017 0.000 2.110 295 E HA -0.142 4.201 4.350 -0.011 0.000 0.193 295 E C 1.783 178.374 176.600 -0.016 0.000 0.988 295 E CA 1.346 57.737 56.400 -0.015 0.000 0.804 295 E CB -0.170 29.516 29.700 -0.023 0.000 0.745 295 E HN 0.378 nan 8.360 nan 0.000 0.458 296 A N 0.063 122.868 122.820 -0.025 0.000 2.206 296 A HA 0.219 4.533 4.320 -0.011 0.000 0.211 296 A C 1.545 179.124 177.584 -0.009 0.000 1.158 296 A CA 1.196 53.218 52.037 -0.025 0.000 0.761 296 A CB -0.021 18.951 19.000 -0.046 0.000 0.801 296 A HN 0.295 nan 8.150 nan 0.000 0.473 297 G N -2.358 106.443 108.800 0.002 0.000 2.157 297 G HA2 0.271 4.224 3.960 -0.011 0.000 0.118 297 G HA3 0.271 4.224 3.960 -0.011 0.000 0.118 297 G C 0.077 174.997 174.900 0.034 0.000 1.032 297 G CA -0.056 45.054 45.100 0.017 0.000 0.697 297 G HN 1.351 nan 8.290 nan 0.000 0.495 298 A N -0.138 122.702 122.820 0.034 0.000 2.320 298 A HA 0.702 5.016 4.320 -0.011 0.000 0.287 298 A C 0.799 178.445 177.584 0.103 0.000 1.181 298 A CA 0.133 52.200 52.037 0.049 0.000 0.831 298 A CB 0.497 19.509 19.000 0.020 0.000 1.102 298 A HN 1.102 nan 8.150 nan 0.000 0.513 299 F N 3.050 122.970 119.950 -0.051 0.000 2.163 299 F HA 0.245 4.774 4.527 0.003 0.000 0.297 299 F C 0.378 176.162 175.800 -0.027 0.000 1.094 299 F CA 0.770 58.742 58.000 -0.047 0.000 1.290 299 F CB 0.035 38.989 39.000 -0.077 0.000 1.017 299 F HN 0.414 nan 8.300 nan 0.000 0.483 300 I N 0.538 120.980 120.570 -0.213 0.000 2.686 300 I HA 0.379 4.543 4.170 -0.011 0.000 0.295 300 I C -1.396 174.706 176.117 -0.024 0.000 1.114 300 I CA -1.005 60.149 61.300 -0.244 0.000 1.038 300 I CB 2.450 40.280 38.000 -0.284 0.000 1.238 300 I HN -0.448 nan 8.210 nan 0.000 0.420 301 V N 3.895 123.818 119.914 0.015 0.000 2.760 301 V HA 0.878 4.991 4.120 -0.011 0.000 0.309 301 V C -0.503 175.646 176.094 0.091 0.000 1.077 301 V CA -0.508 61.843 62.300 0.085 0.000 0.910 301 V CB 1.838 33.676 31.823 0.025 0.000 1.008 301 V HN 0.850 nan 8.190 nan 0.000 0.424 302 A N 2.616 125.517 122.820 0.135 0.000 2.486 302 A HA 0.995 5.309 4.320 -0.011 0.000 0.300 302 A C -0.311 177.273 177.584 0.000 0.000 1.048 302 A CA -0.044 51.989 52.037 -0.008 0.000 0.696 302 A CB 2.249 21.094 19.000 -0.260 0.000 1.278 302 A HN 1.097 nan 8.150 nan 0.000 0.405 303 T N -1.999 112.543 114.554 -0.019 0.000 2.742 303 T HA 0.674 5.017 4.350 -0.011 0.000 0.282 303 T C 0.903 175.595 174.700 -0.015 0.000 1.025 303 T CA 0.171 62.279 62.100 0.013 0.000 1.020 303 T CB 1.252 70.156 68.868 0.061 0.000 1.317 303 T HN 1.331 nan 8.240 nan 0.000 0.538 304 G N -0.530 108.275 108.800 0.009 0.000 2.744 304 G HA2 0.184 4.137 3.960 -0.011 0.000 0.211 304 G HA3 0.184 4.137 3.960 -0.011 0.000 0.211 304 G C 0.614 175.517 174.900 0.005 0.000 1.146 304 G CA -0.415 44.678 45.100 -0.011 0.000 0.787 304 G HN 0.703 nan 8.290 nan 0.000 0.534 305 R N 0.798 121.326 120.500 0.047 0.000 2.679 305 R HA 0.272 4.605 4.340 -0.011 0.000 0.269 305 R C 1.476 177.785 176.300 0.015 0.000 1.076 305 R CA 0.483 56.612 56.100 0.049 0.000 1.160 305 R CB 0.823 31.197 30.300 0.122 0.000 1.054 305 R HN 0.238 nan 8.270 nan 0.000 0.507 306 S N -0.034 115.651 115.700 -0.025 0.000 2.501 306 S HA -0.060 4.404 4.470 -0.011 0.000 0.220 306 S C 0.679 175.217 174.600 -0.103 0.000 0.997 306 S CA 0.266 58.444 58.200 -0.037 0.000 0.919 306 S CB 0.075 63.270 63.200 -0.008 0.000 0.778 306 S HN 0.640 nan 8.310 nan 0.000 0.523 307 D N 1.317 121.572 120.400 -0.242 0.000 2.352 307 D HA 0.033 4.666 4.640 -0.011 0.000 0.232 307 D C 0.069 175.945 176.300 -0.706 0.000 1.055 307 D CA 0.432 54.164 54.000 -0.447 0.000 0.891 307 D CB -0.174 40.303 40.800 -0.539 0.000 0.897 307 D HN 0.513 nan 8.370 nan 0.000 0.529 308 H N -0.275 118.795 119.070 -0.001 0.000 2.928 308 H HA 0.382 4.932 4.556 -0.011 0.000 0.371 308 H C -2.312 173.010 175.328 -0.011 0.000 1.186 308 H CA -1.694 54.351 56.048 -0.005 0.000 1.134 308 H CB 1.157 30.916 29.762 -0.006 0.000 1.824 308 H HN -0.188 nan 8.280 nan 0.000 0.554 309 P HA 0.002 nan 4.420 nan 0.000 0.271 309 P C -0.414 176.901 177.300 0.025 0.000 1.233 309 P CA -0.188 62.939 63.100 0.046 0.000 0.789 309 P CB 0.381 32.099 31.700 0.030 0.000 0.951 310 N N -0.240 118.454 118.700 -0.010 0.000 2.573 310 N HA -0.207 4.526 4.740 -0.011 0.000 0.280 310 N C -0.405 175.065 175.510 -0.067 0.000 1.187 310 N CA 0.724 53.745 53.050 -0.047 0.000 0.717 310 N CB -1.031 37.424 38.487 -0.054 0.000 0.899 310 N HN 0.606 nan 8.380 nan 0.000 0.546 311 Q N 0.424 120.185 119.800 -0.064 0.000 2.274 311 Q HA 0.444 4.777 4.340 -0.011 0.000 0.256 311 Q C -0.724 175.203 176.000 -0.122 0.000 0.927 311 Q CA -0.596 55.163 55.803 -0.074 0.000 0.939 311 Q CB 1.037 29.744 28.738 -0.052 0.000 1.201 311 Q HN 0.224 nan 8.270 nan 0.000 0.426 312 V N 6.318 126.143 119.914 -0.148 0.000 2.277 312 V HA 0.307 4.420 4.120 -0.011 0.000 0.269 312 V C -0.497 175.521 176.094 -0.126 0.000 1.036 312 V CA -0.751 61.444 62.300 -0.175 0.000 0.821 312 V CB 0.245 31.913 31.823 -0.258 0.000 1.052 312 V HN 0.804 nan 8.190 nan 0.000 0.462 313 N N 3.660 122.288 118.700 -0.121 0.000 2.225 313 N HA 0.273 5.007 4.740 -0.011 0.000 0.298 313 N C 0.419 175.876 175.510 -0.088 0.000 1.076 313 N CA -0.875 52.119 53.050 -0.094 0.000 0.792 313 N CB 1.167 39.595 38.487 -0.098 0.000 1.498 313 N HN 0.219 nan 8.380 nan 0.000 0.474 314 N N 0.880 119.571 118.700 -0.015 0.000 2.184 314 N HA -0.190 4.543 4.740 -0.011 0.000 0.190 314 N C 1.512 176.998 175.510 -0.041 0.000 1.011 314 N CA 0.686 53.780 53.050 0.073 0.000 0.867 314 N CB -0.293 38.340 38.487 0.243 0.000 0.993 314 N HN 0.521 nan 8.380 nan 0.000 0.433 315 L N 1.213 122.326 121.223 -0.184 0.000 2.197 315 L HA -0.093 4.241 4.340 -0.011 0.000 0.215 315 L C 1.959 178.493 176.870 -0.561 0.000 1.095 315 L CA 1.199 55.680 54.840 -0.598 0.000 0.764 315 L CB -0.508 41.233 42.059 -0.532 0.000 0.897 315 L HN 0.156 nan 8.230 nan 0.000 0.436 316 L N -1.600 119.411 121.223 -0.353 0.000 2.376 316 L HA -0.049 4.284 4.340 -0.011 0.000 0.219 316 L C 2.139 178.850 176.870 -0.265 0.000 1.133 316 L CA 0.768 55.407 54.840 -0.335 0.000 0.816 316 L CB -0.376 41.528 42.059 -0.258 0.000 0.933 316 L HN 0.409 nan 8.230 nan 0.000 0.449 317 A N -0.740 121.965 122.820 -0.192 0.000 1.997 317 A HA 0.026 4.340 4.320 -0.011 0.000 0.198 317 A C 1.776 179.335 177.584 -0.041 0.000 1.449 317 A CA 0.029 52.025 52.037 -0.068 0.000 0.908 317 A CB -0.342 18.685 19.000 0.045 0.000 0.984 317 A HN 0.334 nan 8.150 nan 0.000 0.487 318 F N 0.850 120.782 119.950 -0.031 0.000 2.234 318 F HA 0.136 4.656 4.527 -0.011 0.000 0.299 318 F C -0.858 174.887 175.800 -0.091 0.000 1.087 318 F CA 0.782 58.709 58.000 -0.122 0.000 1.340 318 F CB -2.006 37.023 39.000 0.049 0.000 1.031 318 F HN 0.080 nan 8.300 nan 0.000 0.500 319 P HA -0.065 nan 4.420 nan 0.000 0.215 319 P C 2.070 179.424 177.300 0.091 0.000 1.157 319 P CA 2.515 65.550 63.100 -0.108 0.000 0.868 319 P CB -0.432 31.052 31.700 -0.360 0.000 0.788 320 G N -0.381 108.471 108.800 0.087 0.000 2.414 320 G HA2 -0.206 3.748 3.960 -0.011 0.000 0.215 320 G HA3 -0.206 3.748 3.960 -0.011 0.000 0.215 320 G C 1.546 176.534 174.900 0.145 0.000 1.188 320 G CA 0.580 45.774 45.100 0.157 0.000 0.783 320 G HN 0.190 nan 8.290 nan 0.000 0.537 321 I N 0.110 120.703 120.570 0.039 0.000 2.087 321 I HA -0.285 3.879 4.170 -0.011 0.000 0.240 321 I C 2.792 178.897 176.117 -0.020 0.000 1.054 321 I CA 1.779 63.060 61.300 -0.032 0.000 1.311 321 I CB -0.284 37.582 38.000 -0.224 0.000 1.024 321 I HN 0.172 nan 8.210 nan 0.000 0.402 322 M N 0.811 120.385 119.600 -0.044 0.000 2.108 322 M HA -0.249 4.225 4.480 -0.011 0.000 0.261 322 M C 2.201 178.571 176.300 0.117 0.000 1.066 322 M CA 1.886 57.211 55.300 0.041 0.000 1.107 322 M CB -0.471 32.264 32.600 0.226 0.000 1.356 322 M HN 0.022 nan 8.290 nan 0.000 0.406 323 K N -1.234 119.269 120.400 0.172 0.000 2.025 323 K HA -0.076 4.237 4.320 -0.011 0.000 0.207 323 K C 1.905 178.693 176.600 0.314 0.000 1.049 323 K CA 1.524 57.923 56.287 0.186 0.000 0.933 323 K CB -0.655 31.887 32.500 0.071 0.000 0.714 323 K HN 0.464 nan 8.250 nan 0.000 0.438 324 G N 0.089 109.118 108.800 0.382 0.000 2.422 324 G HA2 -0.209 3.744 3.960 -0.011 0.000 0.218 324 G HA3 -0.209 3.744 3.960 -0.011 0.000 0.218 324 G C 1.490 176.471 174.900 0.135 0.000 1.140 324 G CA 0.810 46.075 45.100 0.275 0.000 0.775 324 G HN 0.426 nan 8.290 nan 0.000 0.545 325 A N 0.008 122.895 122.820 0.111 0.000 1.970 325 A HA 0.244 4.558 4.320 -0.011 0.000 0.216 325 A C 2.458 180.093 177.584 0.085 0.000 1.170 325 A CA 1.324 53.408 52.037 0.078 0.000 0.645 325 A CB -0.279 18.763 19.000 0.070 0.000 0.816 325 A HN 0.209 nan 8.150 nan 0.000 0.447 326 V N -0.054 119.928 119.914 0.113 0.000 2.667 326 V HA -0.180 3.933 4.120 -0.011 0.000 0.252 326 V C 2.342 178.517 176.094 0.136 0.000 1.065 326 V CA 2.125 64.503 62.300 0.130 0.000 1.083 326 V CB -0.389 31.511 31.823 0.127 0.000 0.692 326 V HN 0.772 nan 8.190 nan 0.000 0.468 327 E N 0.636 120.928 120.200 0.152 0.000 2.075 327 E HA -0.151 4.193 4.350 -0.011 0.000 0.190 327 E C 2.136 178.740 176.600 0.006 0.000 0.969 327 E CA 0.520 57.004 56.400 0.141 0.000 0.815 327 E CB -0.061 29.783 29.700 0.241 0.000 0.776 327 E HN 0.460 nan 8.360 nan 0.000 0.457 328 K N 0.998 121.405 120.400 0.012 0.000 2.616 328 K HA -0.078 4.235 4.320 -0.011 0.000 0.192 328 K C -0.154 176.405 176.600 -0.067 0.000 1.031 328 K CA 0.223 56.490 56.287 -0.034 0.000 1.004 328 K CB -0.172 32.317 32.500 -0.017 0.000 0.810 328 K HN 0.088 nan 8.250 nan 0.000 0.497 329 R N 0.595 121.031 120.500 -0.107 0.000 3.460 329 R HA -0.192 4.142 4.340 -0.011 0.000 0.254 329 R C -0.307 175.972 176.300 -0.034 0.000 1.028 329 R CA 0.792 56.805 56.100 -0.145 0.000 0.688 329 R CB -2.225 27.869 30.300 -0.344 0.000 1.062 329 R HN 0.406 nan 8.270 nan 0.000 0.463 330 S N -1.161 114.544 115.700 0.007 0.000 2.638 330 S HA 0.562 5.026 4.470 -0.011 0.000 0.302 330 S C 0.053 174.687 174.600 0.057 0.000 1.096 330 S CA -1.248 56.969 58.200 0.029 0.000 0.953 330 S CB 2.451 65.662 63.200 0.019 0.000 1.107 330 S HN 0.169 nan 8.310 nan 0.000 0.503 331 K N 0.506 120.943 120.400 0.061 0.000 2.187 331 K HA 0.312 4.625 4.320 -0.011 0.000 0.247 331 K C -0.437 176.214 176.600 0.086 0.000 1.019 331 K CA -0.154 56.180 56.287 0.079 0.000 0.893 331 K CB 0.203 32.746 32.500 0.072 0.000 1.025 331 K HN 0.557 nan 8.250 nan 0.000 0.500 332 I N 2.469 123.107 120.570 0.114 0.000 2.301 332 I HA 0.025 4.188 4.170 -0.011 0.000 0.292 332 I C 0.664 176.854 176.117 0.121 0.000 1.046 332 I CA -0.280 61.101 61.300 0.135 0.000 1.282 332 I CB 0.803 38.930 38.000 0.210 0.000 1.409 332 I HN 0.681 nan 8.210 nan 0.000 0.484 333 T N 1.828 116.437 114.554 0.093 0.000 2.944 333 T HA 0.264 4.608 4.350 -0.011 0.000 0.284 333 T C 0.937 175.676 174.700 0.064 0.000 1.010 333 T CA -0.833 61.307 62.100 0.068 0.000 1.025 333 T CB 2.106 71.000 68.868 0.043 0.000 1.079 333 T HN 0.594 nan 8.240 nan 0.000 0.516 334 K N 0.859 121.273 120.400 0.024 0.000 2.211 334 K HA -0.145 4.168 4.320 -0.011 0.000 0.204 334 K C 1.945 178.541 176.600 -0.007 0.000 1.047 334 K CA 1.524 57.796 56.287 -0.024 0.000 0.935 334 K CB -0.263 32.185 32.500 -0.087 0.000 0.728 334 K HN 0.682 nan 8.250 nan 0.000 0.452 335 N N -0.221 118.484 118.700 0.008 0.000 2.171 335 N HA -0.096 4.637 4.740 -0.011 0.000 0.184 335 N C 1.761 177.294 175.510 0.038 0.000 1.021 335 N CA 1.198 54.256 53.050 0.014 0.000 0.854 335 N CB -0.009 38.483 38.487 0.009 0.000 0.994 335 N HN 0.199 nan 8.380 nan 0.000 0.426 336 M N 0.510 120.141 119.600 0.052 0.000 2.229 336 M HA -0.081 4.392 4.480 -0.011 0.000 0.264 336 M C 1.892 178.252 176.300 0.100 0.000 1.063 336 M CA 1.092 56.430 55.300 0.064 0.000 1.114 336 M CB -0.153 32.487 32.600 0.066 0.000 1.387 336 M HN 0.143 nan 8.290 nan 0.000 0.420 337 L N -0.032 121.275 121.223 0.140 0.000 2.056 337 L HA -0.159 4.175 4.340 -0.011 0.000 0.207 337 L C 2.323 179.327 176.870 0.223 0.000 1.078 337 L CA 1.022 55.998 54.840 0.227 0.000 0.749 337 L CB -0.568 41.692 42.059 0.334 0.000 0.901 337 L HN 0.342 nan 8.230 nan 0.000 0.433 338 L N -1.017 120.294 121.223 0.146 0.000 2.141 338 L HA -0.143 4.190 4.340 -0.011 0.000 0.209 338 L C 2.650 179.580 176.870 0.100 0.000 1.094 338 L CA 0.806 55.722 54.840 0.127 0.000 0.763 338 L CB -0.382 41.708 42.059 0.052 0.000 0.908 338 L HN 0.203 nan 8.230 nan 0.000 0.437 339 S N 0.125 115.870 115.700 0.075 0.000 2.383 339 S HA -0.112 4.352 4.470 -0.011 0.000 0.227 339 S C 2.199 176.834 174.600 0.057 0.000 1.026 339 S CA 1.082 59.313 58.200 0.052 0.000 0.981 339 S CB -0.186 63.034 63.200 0.034 0.000 0.818 339 S HN 0.490 nan 8.310 nan 0.000 0.472 340 A N 1.158 124.024 122.820 0.077 0.000 1.969 340 A HA -0.004 4.309 4.320 -0.011 0.000 0.218 340 A C 2.292 179.916 177.584 0.066 0.000 1.169 340 A CA 1.199 53.276 52.037 0.067 0.000 0.635 340 A CB -0.749 18.303 19.000 0.086 0.000 0.810 340 A HN 0.339 nan 8.150 nan 0.000 0.445 341 V N 0.253 120.227 119.914 0.101 0.000 2.270 341 V HA -0.208 3.905 4.120 -0.011 0.000 0.245 341 V C 2.592 178.729 176.094 0.072 0.000 1.043 341 V CA 2.104 64.465 62.300 0.100 0.000 1.014 341 V CB -0.697 31.222 31.823 0.160 0.000 0.645 341 V HN 0.512 nan 8.190 nan 0.000 0.447 342 E N 0.435 120.676 120.200 0.068 0.000 2.051 342 E HA -0.204 4.139 4.350 -0.011 0.000 0.192 342 E C 2.395 179.014 176.600 0.031 0.000 0.991 342 E CA 1.543 57.972 56.400 0.048 0.000 0.799 342 E CB -0.760 28.965 29.700 0.042 0.000 0.748 342 E HN 0.533 nan 8.360 nan 0.000 0.449 343 A N 1.820 124.655 122.820 0.026 0.000 1.869 343 A HA -0.250 4.063 4.320 -0.011 0.000 0.218 343 A C 2.402 179.984 177.584 -0.004 0.000 1.203 343 A CA 1.995 54.039 52.037 0.011 0.000 0.638 343 A CB -1.022 17.984 19.000 0.011 0.000 0.831 343 A HN 0.216 nan 8.150 nan 0.000 0.450 344 I N -0.489 120.075 120.570 -0.011 0.000 2.127 344 I HA -0.333 3.830 4.170 -0.011 0.000 0.241 344 I C 3.051 179.156 176.117 -0.020 0.000 1.075 344 I CA 1.289 62.567 61.300 -0.036 0.000 1.334 344 I CB -0.628 37.346 38.000 -0.043 0.000 1.040 344 I HN 0.412 nan 8.210 nan 0.000 0.405 345 A N 1.775 124.598 122.820 0.006 0.000 1.892 345 A HA -0.266 4.047 4.320 -0.011 0.000 0.218 345 A C 2.258 179.847 177.584 0.009 0.000 1.188 345 A CA 2.405 54.451 52.037 0.016 0.000 0.631 345 A CB -0.832 18.190 19.000 0.037 0.000 0.822 345 A HN 0.620 nan 8.150 nan 0.000 0.447 346 R N -0.712 119.793 120.500 0.009 0.000 2.313 346 R HA 0.217 4.551 4.340 -0.011 0.000 0.199 346 R C 0.538 176.838 176.300 0.000 0.000 0.958 346 R CA 1.004 57.108 56.100 0.007 0.000 1.047 346 R CB -0.388 29.918 30.300 0.010 0.000 0.955 346 R HN 0.179 nan 8.270 nan 0.000 0.481 347 S N 0.937 116.632 115.700 -0.009 0.000 2.768 347 S HA 0.160 4.624 4.470 -0.011 0.000 0.246 347 S C -0.218 174.373 174.600 -0.015 0.000 1.006 347 S CA 0.091 58.282 58.200 -0.016 0.000 1.075 347 S CB -0.812 62.365 63.200 -0.038 0.000 0.786 347 S HN 0.641 nan 8.310 nan 0.000 0.468 348 C N -0.722 118.574 119.300 -0.006 0.000 2.951 348 C HA 0.561 5.014 4.460 -0.011 0.000 0.331 348 C C -1.587 173.404 174.990 0.003 0.000 1.256 348 C CA -1.233 57.783 59.018 -0.003 0.000 1.176 348 C CB 0.793 28.528 27.740 -0.009 0.000 1.349 348 C HN 0.242 nan 8.230 nan 0.000 0.473 349 E N 2.859 123.062 120.200 0.005 0.000 2.109 349 E HA 0.662 5.005 4.350 -0.011 0.000 0.278 349 E C -2.180 174.424 176.600 0.008 0.000 0.954 349 E CA -1.694 54.711 56.400 0.009 0.000 0.779 349 E CB 1.088 30.794 29.700 0.010 0.000 1.093 349 E HN 0.655 nan 8.360 nan 0.000 0.401 350 P HA 0.035 nan 4.420 nan 0.000 0.266 350 P C -1.033 176.272 177.300 0.007 0.000 1.195 350 P CA 0.193 63.298 63.100 0.009 0.000 0.768 350 P CB 0.495 32.206 31.700 0.018 0.000 0.838 351 E N 1.940 122.135 120.200 -0.008 0.000 2.363 351 E HA 0.290 4.633 4.350 -0.011 0.000 0.281 351 E C -2.808 173.755 176.600 -0.063 0.000 0.953 351 E CA -2.237 54.152 56.400 -0.018 0.000 0.778 351 E CB 0.806 30.503 29.700 -0.006 0.000 1.220 351 E HN -0.042 nan 8.360 nan 0.000 0.431 352 P HA -0.273 nan 4.420 nan 0.000 0.222 352 P C 0.536 177.752 177.300 -0.140 0.000 1.155 352 P CA 1.563 64.525 63.100 -0.231 0.000 0.890 352 P CB 0.190 31.743 31.700 -0.244 0.000 0.790 353 E N -2.066 118.089 120.200 -0.075 0.000 2.463 353 E HA 0.101 4.445 4.350 -0.011 0.000 0.193 353 E C 0.675 177.258 176.600 -0.029 0.000 1.041 353 E CA 0.107 56.481 56.400 -0.044 0.000 0.879 353 E CB 0.237 29.923 29.700 -0.024 0.000 0.997 353 E HN 0.245 nan 8.360 nan 0.000 0.478 354 R N 1.395 121.875 120.500 -0.033 0.000 3.107 354 R HA 0.154 4.488 4.340 -0.011 0.000 0.251 354 R C 0.578 176.865 176.300 -0.021 0.000 1.818 354 R CA 0.077 56.164 56.100 -0.022 0.000 1.228 354 R CB -0.223 30.070 30.300 -0.012 0.000 1.459 354 R HN 0.085 nan 8.270 nan 0.000 0.520 355 I N 1.052 121.609 120.570 -0.021 0.000 3.228 355 I HA 0.279 4.442 4.170 -0.011 0.000 0.279 355 I C 0.514 176.629 176.117 -0.004 0.000 1.221 355 I CA 0.237 61.535 61.300 -0.002 0.000 1.458 355 I CB 0.135 38.153 38.000 0.030 0.000 1.105 355 I HN 0.281 nan 8.210 nan 0.000 0.445 356 I N -1.835 118.720 120.570 -0.026 0.000 3.006 356 I HA 0.652 4.815 4.170 -0.011 0.000 0.306 356 I C -2.906 173.183 176.117 -0.046 0.000 1.250 356 I CA -2.236 59.041 61.300 -0.039 0.000 0.996 356 I CB 1.824 39.788 38.000 -0.060 0.000 1.261 356 I HN -0.284 nan 8.210 nan 0.000 0.442 357 P HA 0.309 nan 4.420 nan 0.000 0.286 357 P C -0.987 176.273 177.300 -0.066 0.000 1.293 357 P CA -0.051 63.019 63.100 -0.050 0.000 0.770 357 P CB 0.593 32.258 31.700 -0.058 0.000 1.206 358 E N -1.205 118.973 120.200 -0.037 0.000 2.250 358 E HA 0.449 4.793 4.350 -0.011 0.000 0.265 358 E C 1.138 177.667 176.600 -0.120 0.000 1.033 358 E CA -0.618 55.756 56.400 -0.043 0.000 0.888 358 E CB 0.245 29.991 29.700 0.075 0.000 1.151 358 E HN 0.368 nan 8.360 nan 0.000 0.412 359 A N 0.772 123.435 122.820 -0.262 0.000 2.070 359 A HA -0.138 4.175 4.320 -0.011 0.000 0.220 359 A C 1.234 178.641 177.584 -0.295 0.000 1.159 359 A CA 1.250 53.033 52.037 -0.422 0.000 0.656 359 A CB -0.599 17.988 19.000 -0.688 0.000 0.800 359 A HN 0.572 nan 8.150 nan 0.000 0.453 360 F N 0.144 120.141 119.950 0.079 0.000 2.710 360 F HA 0.071 4.591 4.527 -0.011 0.000 0.298 360 F C 0.871 176.771 175.800 0.166 0.000 1.137 360 F CA -0.230 57.890 58.000 0.199 0.000 1.444 360 F CB -0.030 39.057 39.000 0.146 0.000 1.111 360 F HN 0.106 nan 8.300 nan 0.000 0.580 361 D N 1.369 121.897 120.400 0.214 0.000 2.385 361 D HA -0.032 4.602 4.640 -0.011 0.000 0.260 361 D C 1.411 177.802 176.300 0.152 0.000 1.326 361 D CA 0.132 54.212 54.000 0.133 0.000 1.023 361 D CB 0.408 41.230 40.800 0.036 0.000 1.083 361 D HN -0.006 nan 8.370 nan 0.000 0.517 362 M N 2.598 122.334 119.600 0.227 0.000 2.435 362 M HA -0.151 4.323 4.480 -0.011 0.000 0.262 362 M C 1.716 178.116 176.300 0.168 0.000 1.065 362 M CA 0.855 56.316 55.300 0.268 0.000 1.076 362 M CB -0.469 32.247 32.600 0.193 0.000 1.403 362 M HN 0.279 nan 8.290 nan 0.000 0.454 363 K N 0.054 120.509 120.400 0.091 0.000 2.097 363 K HA -0.054 4.259 4.320 -0.011 0.000 0.205 363 K C 2.078 178.688 176.600 0.016 0.000 1.050 363 K CA 0.991 57.310 56.287 0.054 0.000 0.938 363 K CB -0.486 32.035 32.500 0.034 0.000 0.718 363 K HN 0.262 nan 8.250 nan 0.000 0.442 364 V N 1.452 121.329 119.914 -0.063 0.000 2.233 364 V HA -0.267 3.847 4.120 -0.011 0.000 0.247 364 V C 2.244 178.235 176.094 -0.172 0.000 1.050 364 V CA 1.789 63.985 62.300 -0.174 0.000 1.010 364 V CB -0.831 30.785 31.823 -0.346 0.000 0.637 364 V HN 0.351 nan 8.190 nan 0.000 0.444 365 H N -0.415 118.656 119.070 0.001 0.000 2.457 365 H HA -0.074 4.476 4.556 -0.010 0.000 0.297 365 H C 2.251 177.630 175.328 0.084 0.000 1.092 365 H CA 1.503 57.559 56.048 0.013 0.000 1.309 365 H CB -0.120 29.650 29.762 0.013 0.000 1.382 365 H HN 0.358 nan 8.280 nan 0.000 0.535 366 L N 0.278 121.614 121.223 0.188 0.000 2.162 366 L HA -0.093 4.240 4.340 -0.011 0.000 0.205 366 L C 2.087 179.054 176.870 0.163 0.000 1.086 366 L CA 0.450 55.417 54.840 0.211 0.000 0.778 366 L CB -0.191 41.964 42.059 0.159 0.000 0.928 366 L HN 0.157 nan 8.230 nan 0.000 0.446 367 N N -0.029 118.720 118.700 0.083 0.000 2.166 367 N HA -0.134 4.600 4.740 -0.011 0.000 0.186 367 N C 1.839 177.374 175.510 0.042 0.000 1.019 367 N CA 1.071 54.147 53.050 0.043 0.000 0.856 367 N CB -0.265 38.228 38.487 0.010 0.000 0.993 367 N HN 0.102 nan 8.380 nan 0.000 0.426 368 V N 0.579 120.526 119.914 0.054 0.000 2.323 368 V HA -0.198 3.915 4.120 -0.011 0.000 0.244 368 V C 2.070 178.231 176.094 0.111 0.000 1.041 368 V CA 1.193 63.528 62.300 0.057 0.000 1.025 368 V CB -0.755 31.088 31.823 0.033 0.000 0.656 368 V HN 0.231 nan 8.190 nan 0.000 0.451 369 Y N 1.541 121.862 120.300 0.035 0.000 2.165 369 Y HA -0.278 4.265 4.550 -0.011 0.000 0.286 369 Y C 2.599 178.520 175.900 0.036 0.000 1.155 369 Y CA 2.238 60.365 58.100 0.046 0.000 1.164 369 Y CB -0.857 37.643 38.460 0.066 0.000 0.978 369 Y HN 0.199 nan 8.280 nan 0.000 0.513 370 T N 0.755 115.239 114.554 -0.116 0.000 2.708 370 T HA -0.157 4.186 4.350 -0.011 0.000 0.266 370 T C 2.098 176.712 174.700 -0.142 0.000 1.037 370 T CA 1.635 63.613 62.100 -0.204 0.000 1.146 370 T CB -0.763 68.067 68.868 -0.063 0.000 0.865 370 T HN 0.508 nan 8.240 nan 0.000 0.435 371 A N 0.929 123.713 122.820 -0.059 0.000 1.835 371 A HA -0.060 4.253 4.320 -0.011 0.000 0.215 371 A C 2.548 180.111 177.584 -0.036 0.000 1.199 371 A CA 1.622 53.640 52.037 -0.033 0.000 0.615 371 A CB -1.179 17.821 19.000 0.000 0.000 0.838 371 A HN 0.326 nan 8.150 nan 0.000 0.444 372 V N 0.353 120.257 119.914 -0.016 0.000 2.380 372 V HA -0.330 3.784 4.120 -0.011 0.000 0.251 372 V C 2.519 178.592 176.094 -0.036 0.000 1.063 372 V CA 2.585 64.885 62.300 0.000 0.000 1.055 372 V CB -0.771 31.074 31.823 0.037 0.000 0.657 372 V HN 0.636 nan 8.190 nan 0.000 0.455 373 K N 0.206 120.537 120.400 -0.115 0.000 1.965 373 K HA -0.140 4.173 4.320 -0.011 0.000 0.214 373 K C 2.175 178.715 176.600 -0.100 0.000 1.046 373 K CA 1.683 57.878 56.287 -0.153 0.000 0.944 373 K CB -0.781 31.507 32.500 -0.353 0.000 0.726 373 K HN 0.487 nan 8.250 nan 0.000 0.441 374 G N 0.537 109.275 108.800 -0.104 0.000 2.498 374 G HA2 -0.128 3.825 3.960 -0.011 0.000 0.219 374 G HA3 -0.128 3.825 3.960 -0.011 0.000 0.219 374 G C 0.384 175.261 174.900 -0.038 0.000 1.119 374 G CA 0.402 45.462 45.100 -0.066 0.000 0.766 374 G HN 0.256 nan 8.290 nan 0.000 0.552 375 S N -0.090 115.593 115.700 -0.029 0.000 2.624 375 S HA 0.592 5.055 4.470 -0.011 0.000 0.263 375 S C 0.925 175.521 174.600 -0.005 0.000 1.287 375 S CA -0.297 57.897 58.200 -0.009 0.000 0.990 375 S CB 1.269 64.472 63.200 0.005 0.000 0.950 375 S HN 0.582 nan 8.310 nan 0.000 0.561 376 A N 0.000 122.821 122.820 0.002 0.000 2.254 376 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 376 A CA 0.000 52.040 52.037 0.005 0.000 0.836 376 A CB 0.000 19.004 19.000 0.006 0.000 0.831 376 A HN 0.000 nan 8.150 nan 0.000 0.486