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 3mma_1_A DATA FIRST_RESID 1 DATA SEQUENCE SETPLLDELE KGPWPSFVKE IKKTAELMEK AAAEGKDVKM PKGARGLLKQ DATA SEQUENCE LEISYKDKKT HWKHGGIVSV VGYGGGVIGR YSDLGEQIPE VEHFHTMRIN DATA SEQUENCE QPSGWFYSTK ALRGLCDVWE KWGSGLTNFH GSTGDIIFLG TRSEYLQPCF DATA SEQUENCE EDLGNLEIPF DIGGSGSDLR TPSACMGPAL CEFACYDTLE LCYDLTMTYQ DATA SEQUENCE DELHRPMWPY KFKIKCAGCP NDCVASKARS DFAIIGTWKD DIKVDQEAVK DATA SEQUENCE EYASWMDIEN EVVKLCPTGA IKWDGKELTI DNRECVRCMH CINKMPKALK DATA SEQUENCE PGDERGATIL IGGKAPFVEG AVIGWVAVPF VEVEKPYDEI KEILEAIWDW DATA SEQUENCE WDEEGKFRER IGELIWRKGM REFLKVIGRE ADVRMVKAPR NNPFMFFEKD DATA SEQUENCE ELKPSAYTEE LKKRGMW 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.583 174.600 -0.028 0.000 1.055 1 S CA 0.000 58.185 58.200 -0.025 0.000 1.107 1 S CB 0.000 63.183 63.200 -0.028 0.000 0.593 2 E N 1.371 121.551 120.200 -0.034 0.000 2.208 2 E HA 0.012 4.362 4.350 -0.001 0.000 0.193 2 E C 0.861 177.434 176.600 -0.046 0.000 0.988 2 E CA 1.602 57.979 56.400 -0.039 0.000 0.828 2 E CB -0.031 29.643 29.700 -0.043 0.000 0.763 2 E HN 0.747 nan 8.360 nan 0.000 0.478 3 T N -1.816 112.708 114.554 -0.050 0.000 3.658 3 T HA 0.234 4.583 4.350 -0.001 0.000 0.245 3 T C -2.206 172.460 174.700 -0.056 0.000 1.292 3 T CA -1.387 60.675 62.100 -0.063 0.000 1.598 3 T CB 1.345 70.160 68.868 -0.088 0.000 0.861 3 T HN -0.156 nan 8.240 nan 0.000 0.663 4 P HA -0.030 nan 4.420 nan 0.000 0.218 4 P C 1.402 178.697 177.300 -0.007 0.000 1.149 4 P CA 0.350 63.439 63.100 -0.019 0.000 0.817 4 P CB 0.204 31.900 31.700 -0.006 0.000 0.785 5 L N -0.976 120.249 121.223 0.003 0.000 2.109 5 L HA -0.020 4.320 4.340 -0.001 0.000 0.207 5 L C 2.681 179.542 176.870 -0.014 0.000 1.086 5 L CA 1.439 56.307 54.840 0.047 0.000 0.760 5 L CB -1.753 40.383 42.059 0.129 0.000 0.910 5 L HN -0.077 nan 8.230 nan 0.000 0.437 6 L N -1.111 120.033 121.223 -0.131 0.000 2.179 6 L HA -0.124 4.216 4.340 -0.001 0.000 0.208 6 L C 2.036 178.810 176.870 -0.159 0.000 1.096 6 L CA 0.401 55.104 54.840 -0.228 0.000 0.779 6 L CB -0.485 41.388 42.059 -0.311 0.000 0.922 6 L HN 0.187 nan 8.230 nan 0.000 0.443 7 D N 0.203 120.540 120.400 -0.104 0.000 2.158 7 D HA -0.203 4.437 4.640 -0.001 0.000 0.197 7 D C 2.088 178.357 176.300 -0.052 0.000 0.995 7 D CA 0.975 54.928 54.000 -0.079 0.000 0.846 7 D CB -0.072 40.697 40.800 -0.052 0.000 0.941 7 D HN 0.191 nan 8.370 nan 0.000 0.456 8 E N 0.127 120.314 120.200 -0.020 0.000 2.171 8 E HA -0.128 4.221 4.350 -0.001 0.000 0.197 8 E C 1.910 178.519 176.600 0.014 0.000 0.997 8 E CA 0.436 56.843 56.400 0.013 0.000 0.810 8 E CB -0.203 29.528 29.700 0.051 0.000 0.738 8 E HN 0.411 nan 8.360 nan 0.000 0.467 9 L N 0.516 121.729 121.223 -0.017 0.000 2.627 9 L HA 0.053 4.392 4.340 -0.001 0.000 0.232 9 L C 1.552 178.365 176.870 -0.096 0.000 1.150 9 L CA 0.169 54.993 54.840 -0.027 0.000 0.917 9 L CB -0.056 41.979 42.059 -0.040 0.000 1.104 9 L HN -0.011 nan 8.230 nan 0.000 0.445 10 E N -0.055 120.095 120.200 -0.083 0.000 2.452 10 E HA 0.059 4.409 4.350 -0.001 0.000 0.197 10 E C 0.304 176.888 176.600 -0.028 0.000 1.022 10 E CA 0.008 56.362 56.400 -0.076 0.000 0.890 10 E CB 0.588 30.236 29.700 -0.086 0.000 0.918 10 E HN 0.402 nan 8.360 nan 0.000 0.496 11 K N 0.487 120.885 120.400 -0.004 0.000 2.107 11 K HA 0.434 4.754 4.320 -0.001 0.000 0.251 11 K C 0.272 176.900 176.600 0.045 0.000 1.012 11 K CA 0.171 56.468 56.287 0.017 0.000 0.920 11 K CB 1.184 33.697 32.500 0.022 0.000 1.033 11 K HN 0.115 nan 8.250 nan 0.000 0.478 12 G N 1.264 110.095 108.800 0.051 0.000 2.699 12 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.686 12 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.686 12 G C -1.753 173.204 174.900 0.095 0.000 1.301 12 G CA -0.753 44.395 45.100 0.080 0.000 0.816 12 G HN 0.498 nan 8.290 nan 0.000 0.595 13 P HA 0.044 nan 4.420 nan 0.000 0.221 13 P C 0.934 178.335 177.300 0.169 0.000 1.155 13 P CA 0.689 63.862 63.100 0.121 0.000 0.812 13 P CB 0.139 31.913 31.700 0.122 0.000 0.801 14 W N 4.265 125.581 121.300 0.027 0.000 2.264 14 W HA 0.102 4.762 4.660 -0.001 0.000 0.331 14 W C -2.016 174.525 176.519 0.036 0.000 1.364 14 W CA -1.417 55.950 57.345 0.036 0.000 1.253 14 W CB 0.235 29.725 29.460 0.051 0.000 1.215 14 W HN -0.029 nan 8.180 nan 0.000 0.561 15 P HA -0.090 nan 4.420 nan 0.000 0.264 15 P C -0.546 176.653 177.300 -0.169 0.000 1.183 15 P CA 0.360 63.240 63.100 -0.367 0.000 0.763 15 P CB 0.986 32.373 31.700 -0.521 0.000 0.807 16 S N 2.450 118.115 115.700 -0.057 0.000 2.457 16 S HA 0.291 4.760 4.470 -0.001 0.000 0.289 16 S C 1.122 175.723 174.600 0.002 0.000 1.163 16 S CA -0.876 57.323 58.200 -0.002 0.000 1.078 16 S CB -0.164 62.983 63.200 -0.088 0.000 0.987 16 S HN 0.368 nan 8.310 nan 0.000 0.482 17 F N 4.629 124.620 119.950 0.068 0.000 2.293 17 F HA 0.047 4.574 4.527 -0.001 0.000 0.300 17 F C 1.520 177.346 175.800 0.044 0.000 1.086 17 F CA 0.839 58.878 58.000 0.065 0.000 1.375 17 F CB -0.919 38.144 39.000 0.106 0.000 1.045 17 F HN 0.398 nan 8.300 nan 0.000 0.516 18 V N 1.295 120.686 119.914 -0.872 0.000 2.295 18 V HA -0.306 3.813 4.120 -0.001 0.000 0.246 18 V C 2.719 178.672 176.094 -0.235 0.000 1.049 18 V CA 2.328 64.275 62.300 -0.588 0.000 1.024 18 V CB -0.890 30.550 31.823 -0.638 0.000 0.648 18 V HN 0.440 nan 8.190 nan 0.000 0.447 19 K N -0.183 120.106 120.400 -0.185 0.000 2.044 19 K HA -0.249 4.070 4.320 -0.001 0.000 0.210 19 K C 2.213 178.780 176.600 -0.054 0.000 1.049 19 K CA 1.779 58.006 56.287 -0.100 0.000 0.927 19 K CB -0.125 32.323 32.500 -0.086 0.000 0.713 19 K HN 0.416 nan 8.250 nan 0.000 0.443 20 E N 0.741 120.928 120.200 -0.022 0.000 2.070 20 E HA -0.214 4.136 4.350 -0.001 0.000 0.197 20 E C 2.112 178.741 176.600 0.047 0.000 1.004 20 E CA 1.391 57.808 56.400 0.028 0.000 0.805 20 E CB -0.306 29.445 29.700 0.084 0.000 0.744 20 E HN 0.447 nan 8.360 nan 0.000 0.451 21 I N 0.971 121.577 120.570 0.060 0.000 2.163 21 I HA -0.267 3.903 4.170 -0.001 0.000 0.240 21 I C 2.460 178.593 176.117 0.026 0.000 1.081 21 I CA 1.203 62.548 61.300 0.076 0.000 1.353 21 I CB -0.220 37.840 38.000 0.099 0.000 1.054 21 I HN 0.015 nan 8.210 nan 0.000 0.407 22 K N 0.769 121.159 120.400 -0.016 0.000 2.063 22 K HA -0.254 4.066 4.320 -0.001 0.000 0.208 22 K C 2.191 178.778 176.600 -0.022 0.000 1.048 22 K CA 1.443 57.712 56.287 -0.030 0.000 0.928 22 K CB -0.207 32.260 32.500 -0.055 0.000 0.713 22 K HN 0.229 nan 8.250 nan 0.000 0.442 23 K N 0.728 121.116 120.400 -0.021 0.000 2.032 23 K HA -0.152 4.168 4.320 -0.001 0.000 0.209 23 K C 1.898 178.490 176.600 -0.013 0.000 1.048 23 K CA 1.897 58.171 56.287 -0.021 0.000 0.927 23 K CB -0.074 32.413 32.500 -0.023 0.000 0.712 23 K HN 0.051 nan 8.250 nan 0.000 0.441 24 T N 0.988 115.545 114.554 0.005 0.000 2.684 24 T HA -0.151 4.199 4.350 -0.001 0.000 0.267 24 T C 1.918 176.616 174.700 -0.003 0.000 1.036 24 T CA 1.423 63.530 62.100 0.010 0.000 1.148 24 T CB -0.421 68.476 68.868 0.048 0.000 0.863 24 T HN 0.443 nan 8.240 nan 0.000 0.436 25 A N 1.804 124.626 122.820 0.002 0.000 1.859 25 A HA -0.225 4.095 4.320 -0.001 0.000 0.217 25 A C 2.210 179.781 177.584 -0.022 0.000 1.198 25 A CA 2.082 54.114 52.037 -0.008 0.000 0.629 25 A CB -0.843 18.152 19.000 -0.009 0.000 0.830 25 A HN 0.601 nan 8.150 nan 0.000 0.446 26 E N -0.460 119.725 120.200 -0.024 0.000 2.070 26 E HA -0.194 4.155 4.350 -0.001 0.000 0.197 26 E C 1.909 178.489 176.600 -0.033 0.000 1.004 26 E CA 1.559 57.941 56.400 -0.029 0.000 0.805 26 E CB -0.291 29.391 29.700 -0.030 0.000 0.744 26 E HN 0.648 nan 8.360 nan 0.000 0.451 27 L N -0.131 121.072 121.223 -0.033 0.000 2.375 27 L HA -0.008 4.331 4.340 -0.001 0.000 0.215 27 L C 2.344 179.184 176.870 -0.049 0.000 1.108 27 L CA 0.101 54.918 54.840 -0.039 0.000 0.830 27 L CB -0.109 41.929 42.059 -0.036 0.000 0.959 27 L HN 0.177 nan 8.230 nan 0.000 0.457 28 M N -0.261 119.308 119.600 -0.053 0.000 2.156 28 M HA -0.132 4.347 4.480 -0.001 0.000 0.264 28 M C 2.034 178.294 176.300 -0.067 0.000 1.067 28 M CA 1.635 56.891 55.300 -0.072 0.000 1.131 28 M CB -0.736 31.818 32.600 -0.077 0.000 1.368 28 M HN 0.246 nan 8.290 nan 0.000 0.416 29 E N 0.230 120.399 120.200 -0.051 0.000 2.051 29 E HA -0.209 4.140 4.350 -0.001 0.000 0.192 29 E C 2.091 178.663 176.600 -0.047 0.000 0.991 29 E CA 1.211 57.584 56.400 -0.046 0.000 0.799 29 E CB -0.119 29.559 29.700 -0.037 0.000 0.748 29 E HN 0.405 nan 8.360 nan 0.000 0.449 30 K N 0.763 121.137 120.400 -0.044 0.000 2.026 30 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 30 K C 2.163 178.733 176.600 -0.049 0.000 1.048 30 K CA 1.244 57.505 56.287 -0.043 0.000 0.929 30 K CB -0.129 32.347 32.500 -0.038 0.000 0.713 30 K HN 0.093 nan 8.250 nan 0.000 0.439 31 A N 1.034 123.819 122.820 -0.058 0.000 1.883 31 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 31 A C 2.338 179.877 177.584 -0.074 0.000 1.186 31 A CA 2.028 54.024 52.037 -0.067 0.000 0.624 31 A CB -0.889 18.063 19.000 -0.080 0.000 0.822 31 A HN 0.504 nan 8.150 nan 0.000 0.444 32 A N -0.269 122.504 122.820 -0.079 0.000 1.898 32 A HA 0.191 4.510 4.320 -0.001 0.000 0.216 32 A C 2.482 180.028 177.584 -0.063 0.000 1.181 32 A CA 1.979 53.967 52.037 -0.081 0.000 0.620 32 A CB -0.985 17.966 19.000 -0.082 0.000 0.819 32 A HN 1.106 nan 8.150 nan 0.000 0.442 33 A N -0.187 122.601 122.820 -0.053 0.000 1.972 33 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 33 A C 1.754 179.313 177.584 -0.042 0.000 1.169 33 A CA 1.573 53.584 52.037 -0.043 0.000 0.635 33 A CB -0.459 18.519 19.000 -0.037 0.000 0.810 33 A HN 0.634 nan 8.150 nan 0.000 0.446 34 E N -1.562 118.611 120.200 -0.046 0.000 2.511 34 E HA 0.229 4.578 4.350 -0.001 0.000 0.196 34 E C 1.211 177.783 176.600 -0.046 0.000 1.066 34 E CA 0.304 56.679 56.400 -0.043 0.000 0.871 34 E CB -0.169 29.506 29.700 -0.043 0.000 0.863 34 E HN 0.751 nan 8.360 nan 0.000 0.520 35 G N 1.684 110.453 108.800 -0.052 0.000 2.176 35 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.253 35 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.253 35 G C 0.211 175.068 174.900 -0.071 0.000 0.979 35 G CA 0.013 45.079 45.100 -0.056 0.000 0.641 35 G HN 0.188 nan 8.290 nan 0.000 0.530 36 K N 0.783 121.136 120.400 -0.079 0.000 2.414 36 K HA 0.221 4.541 4.320 -0.001 0.000 0.272 36 K C -0.144 176.377 176.600 -0.132 0.000 0.993 36 K CA -0.034 56.194 56.287 -0.098 0.000 0.964 36 K CB 0.397 32.839 32.500 -0.097 0.000 0.925 36 K HN 0.136 nan 8.250 nan 0.000 0.487 37 D N 3.037 123.341 120.400 -0.160 0.000 2.398 37 D HA 0.087 4.727 4.640 -0.001 0.000 0.250 37 D C -1.352 174.767 176.300 -0.301 0.000 1.287 37 D CA 0.002 53.868 54.000 -0.223 0.000 0.992 37 D CB 0.123 40.780 40.800 -0.238 0.000 1.071 37 D HN 0.016 nan 8.370 nan 0.000 0.514 38 V N 6.050 125.797 119.914 -0.278 0.000 2.447 38 V HA 0.164 4.284 4.120 -0.001 0.000 0.292 38 V C 0.952 176.866 176.094 -0.299 0.000 1.021 38 V CA -0.755 61.363 62.300 -0.303 0.000 0.850 38 V CB 1.857 33.553 31.823 -0.212 0.000 1.005 38 V HN 0.353 nan 8.190 nan 0.000 0.426 39 K N 3.840 123.991 120.400 -0.414 0.000 2.400 39 K HA 0.321 4.641 4.320 -0.001 0.000 0.194 39 K C 0.408 176.906 176.600 -0.169 0.000 1.033 39 K CA 0.718 56.790 56.287 -0.358 0.000 1.021 39 K CB 0.390 32.448 32.500 -0.737 0.000 0.808 39 K HN 0.540 nan 8.250 nan 0.000 0.505 40 M N 1.099 120.592 119.600 -0.178 0.000 3.404 40 M HA 0.147 4.627 4.480 -0.001 0.000 0.398 40 M C -2.044 174.212 176.300 -0.074 0.000 1.599 40 M CA -1.135 54.126 55.300 -0.065 0.000 0.696 40 M CB 1.279 33.840 32.600 -0.064 0.000 1.427 40 M HN -0.235 nan 8.290 nan 0.000 0.502 41 P HA -0.106 nan 4.420 nan 0.000 0.221 41 P C 0.546 177.825 177.300 -0.035 0.000 1.145 41 P CA 1.341 64.400 63.100 -0.069 0.000 0.795 41 P CB 0.086 31.748 31.700 -0.064 0.000 0.775 42 K N -1.340 119.054 120.400 -0.010 0.000 2.358 42 K HA 0.216 4.536 4.320 -0.001 0.000 0.197 42 K C 2.120 178.738 176.600 0.030 0.000 1.025 42 K CA 0.344 56.633 56.287 0.002 0.000 1.104 42 K CB -0.249 32.251 32.500 -0.001 0.000 0.855 42 K HN 0.047 nan 8.250 nan 0.000 0.531 43 G N 1.790 110.635 108.800 0.074 0.000 2.446 43 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.217 43 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.217 43 G C 1.608 176.613 174.900 0.175 0.000 1.168 43 G CA 1.094 46.312 45.100 0.197 0.000 0.771 43 G HN 0.322 nan 8.290 nan 0.000 0.551 44 A N 0.588 123.491 122.820 0.138 0.000 1.902 44 A HA -0.036 4.283 4.320 -0.001 0.000 0.217 44 A C 2.338 179.954 177.584 0.052 0.000 1.181 44 A CA 1.966 54.078 52.037 0.126 0.000 0.623 44 A CB -0.428 18.624 19.000 0.087 0.000 0.818 44 A HN 0.370 nan 8.150 nan 0.000 0.443 45 R N -0.628 119.881 120.500 0.015 0.000 2.148 45 R HA -0.032 4.308 4.340 -0.001 0.000 0.223 45 R C 2.131 178.404 176.300 -0.045 0.000 1.088 45 R CA 1.249 57.339 56.100 -0.016 0.000 0.985 45 R CB -0.548 29.739 30.300 -0.022 0.000 0.880 45 R HN 0.458 nan 8.270 nan 0.000 0.451 46 G N 1.226 109.991 108.800 -0.059 0.000 2.402 46 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.216 46 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.216 46 G C 1.313 176.109 174.900 -0.174 0.000 1.162 46 G CA 0.339 45.367 45.100 -0.119 0.000 0.777 46 G HN 0.239 nan 8.290 nan 0.000 0.539 47 L N 0.121 121.238 121.223 -0.176 0.000 1.976 47 L HA -0.033 4.307 4.340 -0.001 0.000 0.209 47 L C 2.743 179.593 176.870 -0.033 0.000 1.071 47 L CA 1.988 56.748 54.840 -0.133 0.000 0.746 47 L CB -0.874 41.188 42.059 0.005 0.000 0.890 47 L HN 0.258 nan 8.230 nan 0.000 0.432 48 L N 0.897 122.119 121.223 -0.002 0.000 1.997 48 L HA -0.350 3.990 4.340 -0.001 0.000 0.227 48 L C 2.652 179.484 176.870 -0.063 0.000 1.087 48 L CA 2.527 57.355 54.840 -0.020 0.000 0.797 48 L CB -0.607 41.435 42.059 -0.028 0.000 0.902 48 L HN 0.234 nan 8.230 nan 0.000 0.441 49 K N -1.096 119.254 120.400 -0.084 0.000 2.063 49 K HA -0.272 4.048 4.320 -0.001 0.000 0.208 49 K C 2.160 178.677 176.600 -0.139 0.000 1.048 49 K CA 1.972 58.196 56.287 -0.105 0.000 0.928 49 K CB -0.324 32.113 32.500 -0.105 0.000 0.713 49 K HN 0.584 nan 8.250 nan 0.000 0.442 50 Q N 0.693 120.387 119.800 -0.176 0.000 2.170 50 Q HA -0.162 4.178 4.340 -0.001 0.000 0.203 50 Q C 2.009 177.916 176.000 -0.154 0.000 0.976 50 Q CA 1.082 56.735 55.803 -0.250 0.000 0.858 50 Q CB -0.016 28.495 28.738 -0.379 0.000 0.907 50 Q HN 0.212 nan 8.270 nan 0.000 0.433 51 L N 0.869 122.059 121.223 -0.055 0.000 2.093 51 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 51 L C 2.133 179.017 176.870 0.024 0.000 1.085 51 L CA 2.090 56.961 54.840 0.052 0.000 0.755 51 L CB -0.448 41.662 42.059 0.084 0.000 0.904 51 L HN 0.282 nan 8.230 nan 0.000 0.435 52 E N -0.116 120.045 120.200 -0.066 0.000 2.077 52 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 52 E C 2.084 178.692 176.600 0.014 0.000 0.989 52 E CA 1.778 58.144 56.400 -0.058 0.000 0.800 52 E CB -0.344 29.307 29.700 -0.081 0.000 0.746 52 E HN 0.588 nan 8.360 nan 0.000 0.452 53 I N -0.064 120.473 120.570 -0.055 0.000 2.315 53 I HA -0.219 3.950 4.170 -0.001 0.000 0.248 53 I C 2.309 178.435 176.117 0.016 0.000 1.117 53 I CA 0.964 62.209 61.300 -0.092 0.000 1.404 53 I CB -0.188 37.638 38.000 -0.289 0.000 1.071 53 I HN 0.042 nan 8.210 nan 0.000 0.419 54 S N -0.420 115.331 115.700 0.084 0.000 2.383 54 S HA -0.196 4.274 4.470 -0.001 0.000 0.229 54 S C 1.950 176.718 174.600 0.279 0.000 1.030 54 S CA 1.378 59.734 58.200 0.260 0.000 1.002 54 S CB -0.341 63.022 63.200 0.271 0.000 0.829 54 S HN 0.420 nan 8.310 nan 0.000 0.467 55 Y N 1.124 121.466 120.300 0.071 0.000 2.263 55 Y HA -0.090 4.460 4.550 -0.001 0.000 0.292 55 Y C 2.458 178.392 175.900 0.056 0.000 1.130 55 Y CA 1.170 59.313 58.100 0.072 0.000 1.179 55 Y CB -0.006 38.500 38.460 0.075 0.000 0.998 55 Y HN 0.134 nan 8.280 nan 0.000 0.532 56 K N 0.361 120.879 120.400 0.196 0.000 2.057 56 K HA -0.162 4.158 4.320 -0.001 0.000 0.206 56 K C 1.029 177.683 176.600 0.090 0.000 1.050 56 K CA 2.009 58.364 56.287 0.113 0.000 0.935 56 K CB 0.000 32.547 32.500 0.077 0.000 0.715 56 K HN 0.138 nan 8.250 nan 0.000 0.439 57 D N 0.410 120.879 120.400 0.115 0.000 2.348 57 D HA -0.005 4.634 4.640 -0.001 0.000 0.211 57 D C -0.287 176.054 176.300 0.068 0.000 0.998 57 D CA 0.402 54.467 54.000 0.108 0.000 0.873 57 D CB 0.307 41.223 40.800 0.193 0.000 0.925 57 D HN 0.197 nan 8.370 nan 0.000 0.524 58 K N 0.396 120.831 120.400 0.057 0.000 3.071 58 K HA -0.240 4.080 4.320 -0.001 0.000 0.265 58 K C -0.069 176.540 176.600 0.014 0.000 1.060 58 K CA 0.690 56.981 56.287 0.007 0.000 0.767 58 K CB -1.758 30.736 32.500 -0.010 0.000 1.241 58 K HN 0.396 nan 8.250 nan 0.000 0.486 59 K N -1.855 118.570 120.400 0.042 0.000 2.556 59 K HA 0.410 4.729 4.320 -0.001 0.000 0.274 59 K C -0.504 176.117 176.600 0.035 0.000 0.966 59 K CA -0.983 55.311 56.287 0.010 0.000 0.865 59 K CB 1.942 34.411 32.500 -0.052 0.000 1.444 59 K HN -0.066 nan 8.250 nan 0.000 0.433 60 T N 0.104 114.678 114.554 0.032 0.000 2.903 60 T HA 0.038 4.388 4.350 -0.001 0.000 0.314 60 T C 0.022 174.661 174.700 -0.102 0.000 1.078 60 T CA 0.092 62.241 62.100 0.081 0.000 1.114 60 T CB 0.066 69.043 68.868 0.182 0.000 0.987 60 T HN 0.639 nan 8.240 nan 0.000 0.548 61 H N 2.877 121.869 119.070 -0.131 0.000 2.475 61 H HA 0.187 4.743 4.556 -0.001 0.000 0.276 61 H C -0.691 174.446 175.328 -0.317 0.000 1.126 61 H CA -0.346 55.565 56.048 -0.228 0.000 1.023 61 H CB 0.199 29.782 29.762 -0.300 0.000 1.669 61 H HN 0.576 nan 8.280 nan 0.000 0.573 62 W N 2.699 124.079 121.300 0.132 0.000 2.512 62 W HA 0.301 4.961 4.660 -0.001 0.000 0.335 62 W C 0.342 176.927 176.519 0.110 0.000 1.088 62 W CA -0.828 56.596 57.345 0.131 0.000 1.236 62 W CB 1.312 30.845 29.460 0.121 0.000 1.307 62 W HN 0.007 nan 8.180 nan 0.000 0.567 63 K N 0.600 121.252 120.400 0.421 0.000 2.280 63 K HA 0.461 4.780 4.320 -0.001 0.000 0.234 63 K C -0.283 176.489 176.600 0.286 0.000 1.028 63 K CA -1.034 55.432 56.287 0.299 0.000 0.882 63 K CB 0.859 33.513 32.500 0.257 0.000 1.194 63 K HN 0.405 nan 8.250 nan 0.000 0.458 64 H N -0.262 118.910 119.070 0.170 0.000 3.001 64 H HA 0.019 4.575 4.556 -0.001 0.000 0.334 64 H C 0.274 175.713 175.328 0.186 0.000 1.034 64 H CA 0.940 57.075 56.048 0.145 0.000 1.420 64 H CB 0.870 30.686 29.762 0.089 0.000 1.405 64 H HN 0.762 nan 8.280 nan 0.000 0.593 65 G N 1.746 110.721 108.800 0.292 0.000 2.425 65 G HA2 0.386 4.345 3.960 -0.001 0.000 0.302 65 G HA3 0.386 4.345 3.960 -0.001 0.000 0.302 65 G C 0.275 175.327 174.900 0.255 0.000 1.159 65 G CA -0.178 45.150 45.100 0.379 0.000 0.865 65 G HN 0.671 nan 8.290 nan 0.000 0.515 66 G N -0.449 108.515 108.800 0.273 0.000 2.606 66 G HA2 0.412 4.371 3.960 -0.001 0.000 0.252 66 G HA3 0.412 4.371 3.960 -0.001 0.000 0.252 66 G C 0.037 175.003 174.900 0.111 0.000 1.206 66 G CA -0.615 44.547 45.100 0.103 0.000 0.861 66 G HN 0.458 nan 8.290 nan 0.000 0.561 67 I N 0.240 120.833 120.570 0.038 0.000 2.474 67 I HA 0.398 4.567 4.170 -0.001 0.000 0.287 67 I C 0.314 176.409 176.117 -0.036 0.000 1.048 67 I CA -0.306 60.996 61.300 0.004 0.000 1.383 67 I CB 0.725 38.727 38.000 0.004 0.000 1.412 67 I HN 0.107 nan 8.210 nan 0.000 0.531 68 V N 5.459 125.321 119.914 -0.086 0.000 3.087 68 V HA 0.797 4.917 4.120 -0.001 0.000 0.306 68 V C -0.640 175.392 176.094 -0.103 0.000 1.187 68 V CA -0.110 62.109 62.300 -0.134 0.000 0.999 68 V CB 2.583 34.204 31.823 -0.338 0.000 1.049 68 V HN 1.059 nan 8.190 nan 0.000 0.431 69 S N 2.743 118.395 115.700 -0.080 0.000 2.643 69 S HA 0.713 5.182 4.470 -0.001 0.000 0.266 69 S C -1.047 173.512 174.600 -0.068 0.000 1.130 69 S CA -0.138 58.025 58.200 -0.061 0.000 0.817 69 S CB 1.153 64.329 63.200 -0.040 0.000 1.107 69 S HN 1.939 nan 8.310 nan 0.000 0.471 70 V N -0.409 119.440 119.914 -0.109 0.000 2.834 70 V HA 0.837 4.956 4.120 -0.001 0.000 0.313 70 V C 0.221 176.190 176.094 -0.208 0.000 1.060 70 V CA -0.994 61.200 62.300 -0.177 0.000 0.989 70 V CB 1.199 32.813 31.823 -0.349 0.000 1.041 70 V HN 0.923 nan 8.190 nan 0.000 0.459 71 V N 3.930 123.744 119.914 -0.167 0.000 2.509 71 V HA 0.462 4.582 4.120 -0.001 0.000 0.297 71 V C 1.613 177.565 176.094 -0.238 0.000 1.014 71 V CA 1.610 63.826 62.300 -0.139 0.000 1.127 71 V CB -0.469 31.308 31.823 -0.077 0.000 0.925 71 V HN 1.727 nan 8.190 nan 0.000 0.480 72 G N 3.782 112.491 108.800 -0.152 0.000 2.218 72 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.216 72 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.216 72 G C -0.227 174.719 174.900 0.076 0.000 0.994 72 G CA -0.275 44.759 45.100 -0.110 0.000 0.637 72 G HN 0.531 nan 8.290 nan 0.000 0.505 73 Y N -0.181 120.029 120.300 -0.150 0.000 2.524 73 Y HA 0.676 5.225 4.550 -0.001 0.000 0.344 73 Y C 1.123 176.955 175.900 -0.113 0.000 1.012 73 Y CA -1.117 56.894 58.100 -0.149 0.000 1.068 73 Y CB 1.930 40.246 38.460 -0.239 0.000 1.249 73 Y HN 0.191 nan 8.280 nan 0.000 0.468 74 G N -0.277 108.555 108.800 0.053 0.000 3.377 74 G HA2 0.470 4.429 3.960 -0.001 0.000 0.257 74 G HA3 0.470 4.429 3.960 -0.001 0.000 0.257 74 G C 0.112 174.990 174.900 -0.035 0.000 1.038 74 G CA 0.212 45.306 45.100 -0.010 0.000 0.809 74 G HN 0.905 nan 8.290 nan 0.000 0.526 75 G N -2.720 106.056 108.800 -0.040 0.000 2.692 75 G HA2 0.572 4.532 3.960 -0.001 0.000 0.291 75 G HA3 0.572 4.532 3.960 -0.001 0.000 0.291 75 G C 0.463 175.326 174.900 -0.062 0.000 1.423 75 G CA 0.005 45.065 45.100 -0.067 0.000 0.843 75 G HN 1.214 nan 8.290 nan 0.000 0.486 76 G N -1.937 106.824 108.800 -0.067 0.000 2.238 76 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.217 76 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.217 76 G C -0.017 174.849 174.900 -0.055 0.000 0.996 76 G CA 0.470 45.531 45.100 -0.065 0.000 0.632 76 G HN 1.632 nan 8.290 nan 0.000 0.503 77 V N 2.094 121.979 119.914 -0.048 0.000 2.483 77 V HA 0.633 4.753 4.120 -0.001 0.000 0.297 77 V C -0.023 176.035 176.094 -0.061 0.000 1.027 77 V CA -0.668 61.604 62.300 -0.046 0.000 0.855 77 V CB 1.774 33.572 31.823 -0.042 0.000 0.995 77 V HN 0.302 nan 8.190 nan 0.000 0.424 78 I N 4.059 124.596 120.570 -0.054 0.000 2.354 78 I HA 0.460 4.629 4.170 -0.001 0.000 0.286 78 I C 1.031 177.108 176.117 -0.065 0.000 1.007 78 I CA -0.385 60.882 61.300 -0.054 0.000 1.167 78 I CB 1.688 39.662 38.000 -0.043 0.000 1.320 78 I HN 0.734 nan 8.210 nan 0.000 0.458 79 G N 4.967 113.693 108.800 -0.123 0.000 2.398 79 G HA2 0.376 4.336 3.960 -0.001 0.000 0.246 79 G HA3 0.376 4.336 3.960 -0.001 0.000 0.246 79 G C -0.387 174.540 174.900 0.044 0.000 1.289 79 G CA -0.096 44.890 45.100 -0.191 0.000 0.869 79 G HN 0.556 nan 8.290 nan 0.000 0.543 80 R N 1.151 121.709 120.500 0.096 0.000 2.533 80 R HA 0.523 4.863 4.340 -0.001 0.000 0.288 80 R C -1.894 174.379 176.300 -0.045 0.000 1.039 80 R CA -0.891 55.226 56.100 0.028 0.000 0.909 80 R CB 0.909 31.104 30.300 -0.175 0.000 1.195 80 R HN 0.533 nan 8.270 nan 0.000 0.438 81 Y N 0.857 121.379 120.300 0.370 0.000 2.462 81 Y HA 0.532 5.082 4.550 -0.001 0.000 0.346 81 Y C 0.272 176.506 175.900 0.556 0.000 0.976 81 Y CA -0.672 57.687 58.100 0.431 0.000 1.044 81 Y CB 2.584 41.218 38.460 0.289 0.000 1.230 81 Y HN 0.560 nan 8.280 nan 0.000 0.455 82 S N 0.645 116.690 115.700 0.576 0.000 2.585 82 S HA 0.157 4.626 4.470 -0.001 0.000 0.277 82 S C 0.449 175.148 174.600 0.164 0.000 1.241 82 S CA -0.717 57.609 58.200 0.211 0.000 1.041 82 S CB 0.466 63.553 63.200 -0.189 0.000 0.987 82 S HN 0.774 nan 8.310 nan 0.000 0.512 83 D N 3.147 123.605 120.400 0.097 0.000 2.336 83 D HA 0.031 4.670 4.640 -0.001 0.000 0.229 83 D C 0.731 177.073 176.300 0.070 0.000 1.061 83 D CA 0.455 54.517 54.000 0.103 0.000 0.875 83 D CB -0.245 40.615 40.800 0.100 0.000 0.904 83 D HN 0.458 nan 8.370 nan 0.000 0.525 84 L N -0.096 121.130 121.223 0.004 0.000 2.965 84 L HA 0.424 4.764 4.340 -0.001 0.000 0.254 84 L C 2.073 178.922 176.870 -0.034 0.000 1.220 84 L CA -0.249 54.565 54.840 -0.044 0.000 1.023 84 L CB 0.630 42.593 42.059 -0.160 0.000 1.355 84 L HN 0.170 nan 8.230 nan 0.000 0.545 85 G N 0.753 109.567 108.800 0.022 0.000 2.450 85 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.220 85 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.220 85 G C 1.366 176.279 174.900 0.022 0.000 1.130 85 G CA 0.974 46.101 45.100 0.045 0.000 0.760 85 G HN 0.635 nan 8.290 nan 0.000 0.557 86 E N -0.268 119.942 120.200 0.016 0.000 2.076 86 E HA -0.098 4.252 4.350 -0.001 0.000 0.190 86 E C 2.258 178.851 176.600 -0.011 0.000 0.979 86 E CA 0.790 57.194 56.400 0.006 0.000 0.807 86 E CB -0.460 29.247 29.700 0.011 0.000 0.761 86 E HN 0.495 nan 8.360 nan 0.000 0.454 87 Q N 0.599 120.385 119.800 -0.023 0.000 2.224 87 Q HA -0.007 4.333 4.340 -0.001 0.000 0.203 87 Q C 0.317 176.286 176.000 -0.052 0.000 0.970 87 Q CA 0.827 56.606 55.803 -0.040 0.000 0.865 87 Q CB 0.292 28.997 28.738 -0.055 0.000 0.922 87 Q HN 0.344 nan 8.270 nan 0.000 0.445 88 I N -0.002 120.534 120.570 -0.056 0.000 2.714 88 I HA 0.177 4.346 4.170 -0.001 0.000 0.274 88 I C -2.264 173.827 176.117 -0.043 0.000 1.261 88 I CA -1.420 59.840 61.300 -0.066 0.000 1.008 88 I CB 1.808 39.739 38.000 -0.114 0.000 1.289 88 I HN -0.134 nan 8.210 nan 0.000 0.529 89 P HA -0.150 nan 4.420 nan 0.000 0.221 89 P C 1.397 178.703 177.300 0.010 0.000 1.150 89 P CA 1.034 64.134 63.100 -0.001 0.000 0.800 89 P CB 0.150 31.848 31.700 -0.004 0.000 0.787 90 E N 0.534 120.736 120.200 0.003 0.000 2.338 90 E HA -0.091 4.258 4.350 -0.001 0.000 0.197 90 E C 1.302 177.939 176.600 0.062 0.000 1.007 90 E CA 1.413 57.833 56.400 0.033 0.000 0.849 90 E CB -0.865 28.848 29.700 0.022 0.000 0.774 90 E HN 0.282 nan 8.360 nan 0.000 0.506 91 V N -2.243 117.668 119.914 -0.004 0.000 3.319 91 V HA 0.207 4.327 4.120 -0.001 0.000 0.317 91 V C 1.852 178.040 176.094 0.157 0.000 1.411 91 V CA 0.270 62.556 62.300 -0.024 0.000 1.112 91 V CB 0.119 31.748 31.823 -0.323 0.000 1.031 91 V HN 0.036 nan 8.190 nan 0.000 0.448 92 E N 0.950 121.248 120.200 0.164 0.000 2.077 92 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 92 E C 0.404 177.285 176.600 0.468 0.000 0.989 92 E CA 1.003 57.568 56.400 0.274 0.000 0.800 92 E CB -0.056 29.767 29.700 0.204 0.000 0.746 92 E HN 0.847 nan 8.360 nan 0.000 0.452 93 H N -1.533 117.612 119.070 0.124 0.000 2.488 93 H HA 0.251 4.807 4.556 -0.001 0.000 0.322 93 H C -1.329 173.938 175.328 -0.101 0.000 1.078 93 H CA -0.585 55.351 56.048 -0.186 0.000 1.260 93 H CB 0.962 30.596 29.762 -0.212 0.000 1.425 93 H HN 0.052 nan 8.280 nan 0.000 0.471 94 F N 4.277 123.977 119.950 -0.416 0.000 2.824 94 F HA 0.118 4.645 4.527 -0.001 0.000 0.368 94 F C -0.748 174.898 175.800 -0.258 0.000 1.398 94 F CA -0.612 57.267 58.000 -0.201 0.000 1.142 94 F CB -0.093 38.975 39.000 0.114 0.000 1.997 94 F HN 0.601 nan 8.300 nan 0.000 0.598 95 H N 0.378 119.368 119.070 -0.134 0.000 2.551 95 H HA 0.459 5.015 4.556 -0.001 0.000 0.358 95 H C 0.392 175.654 175.328 -0.110 0.000 1.151 95 H CA -0.253 55.707 56.048 -0.146 0.000 1.374 95 H CB 0.933 30.631 29.762 -0.108 0.000 1.473 95 H HN 0.329 nan 8.280 nan 0.000 0.574 96 T N -0.176 114.391 114.554 0.023 0.000 2.837 96 T HA 0.586 4.936 4.350 -0.001 0.000 0.285 96 T C 0.407 175.105 174.700 -0.003 0.000 0.984 96 T CA -0.980 61.110 62.100 -0.017 0.000 1.049 96 T CB 0.860 69.686 68.868 -0.071 0.000 0.947 96 T HN 0.379 nan 8.240 nan 0.000 0.472 97 M N 2.794 122.371 119.600 -0.037 0.000 2.205 97 M HA 0.406 4.886 4.480 -0.001 0.000 0.344 97 M C 0.136 176.307 176.300 -0.215 0.000 1.085 97 M CA -0.632 54.617 55.300 -0.084 0.000 1.001 97 M CB 1.972 34.556 32.600 -0.027 0.000 1.626 97 M HN 0.436 nan 8.290 nan 0.000 0.442 98 R N 3.371 123.768 120.500 -0.171 0.000 2.196 98 R HA 0.478 4.817 4.340 -0.001 0.000 0.340 98 R C -0.869 175.306 176.300 -0.207 0.000 1.043 98 R CA -0.464 55.523 56.100 -0.189 0.000 0.883 98 R CB 0.739 30.971 30.300 -0.113 0.000 1.078 98 R HN 0.545 nan 8.270 nan 0.000 0.462 99 I N 2.675 123.053 120.570 -0.320 0.000 2.321 99 I HA 0.112 4.282 4.170 -0.001 0.000 0.291 99 I C 0.480 176.568 176.117 -0.049 0.000 0.998 99 I CA -0.915 60.233 61.300 -0.255 0.000 1.227 99 I CB 0.870 38.508 38.000 -0.603 0.000 1.368 99 I HN 0.562 nan 8.210 nan 0.000 0.466 100 N N 5.849 124.587 118.700 0.064 0.000 2.411 100 N HA -0.033 4.707 4.740 -0.001 0.000 0.261 100 N C 0.368 175.994 175.510 0.195 0.000 1.248 100 N CA -0.221 52.886 53.050 0.093 0.000 0.885 100 N CB 0.680 39.214 38.487 0.079 0.000 1.062 100 N HN 0.525 nan 8.380 nan 0.000 0.471 101 Q N 4.129 124.015 119.800 0.142 0.000 2.312 101 Q HA 0.396 4.736 4.340 -0.001 0.000 0.236 101 Q C -2.666 173.347 176.000 0.021 0.000 0.965 101 Q CA -1.610 54.301 55.803 0.180 0.000 0.894 101 Q CB 0.318 29.129 28.738 0.122 0.000 1.225 101 Q HN 0.332 nan 8.270 nan 0.000 0.478 102 P HA 0.097 nan 4.420 nan 0.000 0.271 102 P C -0.673 176.493 177.300 -0.223 0.000 1.218 102 P CA -0.108 62.903 63.100 -0.149 0.000 0.780 102 P CB 0.544 32.092 31.700 -0.253 0.000 0.901 103 S N 1.461 117.074 115.700 -0.144 0.000 2.558 103 S HA 0.245 4.714 4.470 -0.001 0.000 0.293 103 S C 1.592 176.092 174.600 -0.166 0.000 1.292 103 S CA 1.057 59.144 58.200 -0.188 0.000 1.063 103 S CB -0.718 62.443 63.200 -0.065 0.000 0.831 103 S HN 0.936 nan 8.310 nan 0.000 0.499 104 G N 2.743 111.291 108.800 -0.420 0.000 2.180 104 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.263 104 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.263 104 G C 0.321 175.073 174.900 -0.245 0.000 0.989 104 G CA 0.186 45.109 45.100 -0.296 0.000 0.692 104 G HN 0.889 nan 8.290 nan 0.000 0.526 105 W N -2.803 118.406 121.300 -0.151 0.000 4.435 105 W HA -0.179 4.480 4.660 -0.001 0.000 0.351 105 W C 0.275 176.662 176.519 -0.220 0.000 1.319 105 W CA 0.278 57.507 57.345 -0.194 0.000 0.791 105 W CB -2.609 26.751 29.460 -0.167 0.000 2.419 105 W HN 0.399 nan 8.180 nan 0.000 1.406 106 F N 0.681 120.588 119.950 -0.071 0.000 2.420 106 F HA 0.455 4.982 4.527 -0.001 0.000 0.352 106 F C 0.727 176.409 175.800 -0.197 0.000 1.108 106 F CA 0.066 58.053 58.000 -0.022 0.000 1.162 106 F CB 0.466 39.440 39.000 -0.044 0.000 1.118 106 F HN -0.257 nan 8.300 nan 0.000 0.510 107 Y N 0.274 120.778 120.300 0.341 0.000 2.576 107 Y HA 0.490 5.040 4.550 -0.001 0.000 0.346 107 Y C -0.027 176.005 175.900 0.221 0.000 1.018 107 Y CA -1.195 57.079 58.100 0.289 0.000 1.050 107 Y CB 2.024 40.660 38.460 0.293 0.000 1.280 107 Y HN 0.509 nan 8.280 nan 0.000 0.474 108 S N -1.641 114.272 115.700 0.356 0.000 2.690 108 S HA 0.268 4.738 4.470 -0.001 0.000 0.291 108 S C 0.885 175.628 174.600 0.240 0.000 1.138 108 S CA -0.040 58.304 58.200 0.241 0.000 1.013 108 S CB 1.361 64.663 63.200 0.171 0.000 1.053 108 S HN 0.817 nan 8.310 nan 0.000 0.539 109 T N -1.063 113.585 114.554 0.158 0.000 2.915 109 T HA -0.106 4.243 4.350 -0.001 0.000 0.269 109 T C 1.518 176.294 174.700 0.127 0.000 1.071 109 T CA 1.268 63.438 62.100 0.116 0.000 1.132 109 T CB -0.497 68.413 68.868 0.069 0.000 0.878 109 T HN 0.687 nan 8.240 nan 0.000 0.479 110 K N 1.500 121.983 120.400 0.139 0.000 2.057 110 K HA 0.067 4.386 4.320 -0.001 0.000 0.207 110 K C 2.610 179.336 176.600 0.210 0.000 1.049 110 K CA 1.146 57.519 56.287 0.143 0.000 0.931 110 K CB -0.678 31.895 32.500 0.122 0.000 0.714 110 K HN 0.399 nan 8.250 nan 0.000 0.440 111 A N 1.132 124.125 122.820 0.288 0.000 1.865 111 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 111 A C 2.130 179.955 177.584 0.401 0.000 1.191 111 A CA 1.601 53.918 52.037 0.466 0.000 0.623 111 A CB -0.765 18.611 19.000 0.626 0.000 0.826 111 A HN 0.330 nan 8.150 nan 0.000 0.444 112 L N -1.352 120.038 121.223 0.278 0.000 2.093 112 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 112 L C 2.856 179.778 176.870 0.087 0.000 1.085 112 L CA 1.379 56.284 54.840 0.109 0.000 0.755 112 L CB -0.437 41.605 42.059 -0.029 0.000 0.904 112 L HN 0.343 nan 8.230 nan 0.000 0.435 113 R N -0.147 120.413 120.500 0.100 0.000 2.091 113 R HA -0.134 4.205 4.340 -0.001 0.000 0.238 113 R C 2.374 178.740 176.300 0.110 0.000 1.136 113 R CA 1.279 57.428 56.100 0.082 0.000 0.959 113 R CB -0.730 29.614 30.300 0.073 0.000 0.856 113 R HN 0.458 nan 8.270 nan 0.000 0.437 114 G N 1.179 110.075 108.800 0.160 0.000 2.459 114 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.217 114 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.217 114 G C 1.403 176.413 174.900 0.184 0.000 1.183 114 G CA 0.709 45.922 45.100 0.189 0.000 0.776 114 G HN 0.150 nan 8.290 nan 0.000 0.552 115 L N -0.005 121.307 121.223 0.148 0.000 2.013 115 L HA -0.183 4.156 4.340 -0.001 0.000 0.212 115 L C 3.084 180.069 176.870 0.192 0.000 1.073 115 L CA 1.136 56.083 54.840 0.179 0.000 0.753 115 L CB -0.643 41.453 42.059 0.060 0.000 0.890 115 L HN 0.276 nan 8.230 nan 0.000 0.432 116 C N -0.330 119.046 119.300 0.127 0.000 2.422 116 C HA -0.143 4.317 4.460 -0.001 0.000 0.279 116 C C 2.389 177.424 174.990 0.075 0.000 1.305 116 C CA 0.558 59.630 59.018 0.090 0.000 1.757 116 C CB -0.840 26.928 27.740 0.047 0.000 1.962 116 C HN 0.549 nan 8.230 nan 0.000 0.499 117 D N 0.479 120.930 120.400 0.084 0.000 2.123 117 D HA -0.069 4.570 4.640 -0.001 0.000 0.200 117 D C 2.204 178.548 176.300 0.074 0.000 0.976 117 D CA 0.930 54.965 54.000 0.057 0.000 0.831 117 D CB -0.407 40.431 40.800 0.063 0.000 0.974 117 D HN 0.265 nan 8.370 nan 0.000 0.469 118 V N 0.281 120.297 119.914 0.170 0.000 2.307 118 V HA -0.186 3.933 4.120 -0.001 0.000 0.245 118 V C 2.153 178.422 176.094 0.292 0.000 1.045 118 V CA 1.269 63.744 62.300 0.291 0.000 1.024 118 V CB -0.484 31.574 31.823 0.392 0.000 0.651 118 V HN 0.402 nan 8.190 nan 0.000 0.449 119 W N 0.823 122.032 121.300 -0.150 0.000 2.436 119 W HA -0.151 4.508 4.660 -0.001 0.000 0.284 119 W C 2.446 178.832 176.519 -0.222 0.000 1.225 119 W CA 1.502 58.618 57.345 -0.382 0.000 1.271 119 W CB 0.208 29.134 29.460 -0.889 0.000 1.114 119 W HN 0.401 nan 8.180 nan 0.000 0.559 120 E N 0.965 121.098 120.200 -0.112 0.000 2.058 120 E HA -0.335 4.015 4.350 -0.001 0.000 0.194 120 E C 2.212 178.624 176.600 -0.313 0.000 0.997 120 E CA 1.943 58.217 56.400 -0.210 0.000 0.801 120 E CB -0.330 29.296 29.700 -0.124 0.000 0.746 120 E HN 0.142 nan 8.360 nan 0.000 0.450 121 K N -0.783 119.426 120.400 -0.318 0.000 2.057 121 K HA -0.151 4.168 4.320 -0.001 0.000 0.206 121 K C 1.221 177.375 176.600 -0.744 0.000 1.050 121 K CA 1.675 57.618 56.287 -0.572 0.000 0.935 121 K CB -0.099 31.981 32.500 -0.700 0.000 0.715 121 K HN 0.247 nan 8.250 nan 0.000 0.439 122 W N -0.212 120.878 121.300 -0.349 0.000 2.998 122 W HA 0.319 4.978 4.660 -0.001 0.000 0.336 122 W C 0.709 176.884 176.519 -0.574 0.000 1.112 122 W CA -0.496 56.592 57.345 -0.428 0.000 1.682 122 W CB 0.990 30.372 29.460 -0.130 0.000 1.065 122 W HN 0.125 nan 8.180 nan 0.000 0.570 123 G N -0.382 107.948 108.800 -0.784 0.000 3.086 123 G HA2 0.303 4.263 3.960 -0.001 0.000 0.282 123 G HA3 0.303 4.263 3.960 -0.001 0.000 0.282 123 G C 0.557 174.775 174.900 -1.135 0.000 1.343 123 G CA 0.177 44.343 45.100 -1.556 0.000 0.895 123 G HN -0.133 nan 8.290 nan 0.000 0.557 124 S N -1.954 113.142 115.700 -1.006 0.000 2.436 124 S HA 0.317 4.787 4.470 -0.001 0.000 0.228 124 S C 1.861 176.295 174.600 -0.276 0.000 1.014 124 S CA 1.382 59.390 58.200 -0.320 0.000 0.950 124 S CB 0.007 63.239 63.200 0.053 0.000 0.784 124 S HN 2.563 nan 8.310 nan 0.000 0.504 125 G N 0.154 108.671 108.800 -0.472 0.000 2.176 125 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.232 125 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.232 125 G C -0.331 174.700 174.900 0.217 0.000 0.986 125 G CA 0.058 45.084 45.100 -0.123 0.000 0.643 125 G HN 0.449 nan 8.290 nan 0.000 0.522 126 L N 2.000 123.443 121.223 0.367 0.000 2.307 126 L HA 0.833 5.173 4.340 -0.001 0.000 0.282 126 L C 0.868 177.981 176.870 0.405 0.000 1.051 126 L CA 0.088 55.141 54.840 0.355 0.000 0.804 126 L CB 1.539 43.799 42.059 0.335 0.000 1.197 126 L HN 0.537 nan 8.230 nan 0.000 0.431 127 T N -0.459 114.246 114.554 0.251 0.000 2.864 127 T HA 0.623 4.973 4.350 -0.001 0.000 0.299 127 T C -0.697 174.075 174.700 0.120 0.000 1.166 127 T CA -1.030 61.160 62.100 0.151 0.000 1.007 127 T CB 1.763 70.785 68.868 0.257 0.000 1.219 127 T HN 0.355 nan 8.240 nan 0.000 0.506 128 N N 0.498 119.186 118.700 -0.020 0.000 2.342 128 N HA 0.468 5.207 4.740 -0.001 0.000 0.293 128 N C -1.743 173.594 175.510 -0.287 0.000 1.026 128 N CA -0.472 52.554 53.050 -0.041 0.000 0.857 128 N CB 1.619 40.074 38.487 -0.053 0.000 1.256 128 N HN 0.583 nan 8.380 nan 0.000 0.484 129 F N 2.391 122.177 119.950 -0.272 0.000 2.359 129 F HA 0.330 4.857 4.527 -0.001 0.000 0.370 129 F C 0.705 176.379 175.800 -0.211 0.000 1.077 129 F CA -0.453 57.197 58.000 -0.582 0.000 1.136 129 F CB 0.531 39.222 39.000 -0.515 0.000 1.387 129 F HN 0.286 nan 8.300 nan 0.000 0.468 130 H N 0.240 119.259 119.070 -0.085 0.000 2.864 130 H HA 0.465 5.020 4.556 -0.001 0.000 0.354 130 H C 0.302 175.582 175.328 -0.080 0.000 1.208 130 H CA -1.136 54.839 56.048 -0.123 0.000 1.191 130 H CB 1.749 31.459 29.762 -0.086 0.000 1.889 130 H HN 0.582 nan 8.280 nan 0.000 0.574 131 G N -0.152 108.684 108.800 0.060 0.000 2.647 131 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.234 131 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.234 131 G C 1.106 176.050 174.900 0.073 0.000 1.252 131 G CA 0.408 45.532 45.100 0.039 0.000 0.846 131 G HN 0.521 nan 8.290 nan 0.000 0.589 132 S N 0.104 115.829 115.700 0.041 0.000 2.368 132 S HA -0.152 4.318 4.470 -0.001 0.000 0.225 132 S C 2.492 177.142 174.600 0.082 0.000 1.030 132 S CA 2.182 60.408 58.200 0.042 0.000 0.999 132 S CB -0.429 62.782 63.200 0.019 0.000 0.844 132 S HN 0.683 nan 8.310 nan 0.000 0.459 133 T N -0.214 114.387 114.554 0.077 0.000 2.833 133 T HA 0.218 4.568 4.350 -0.001 0.000 0.269 133 T C 1.584 176.392 174.700 0.180 0.000 1.054 133 T CA 1.322 63.477 62.100 0.092 0.000 1.135 133 T CB -0.382 68.511 68.868 0.042 0.000 0.869 133 T HN 0.715 nan 8.240 nan 0.000 0.466 134 G N 0.566 109.516 108.800 0.251 0.000 2.813 134 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.194 134 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.194 134 G C -0.374 174.771 174.900 0.408 0.000 1.010 134 G CA -0.418 44.971 45.100 0.482 0.000 0.771 134 G HN 0.418 nan 8.290 nan 0.000 0.485 135 D N 1.066 121.588 120.400 0.204 0.000 2.400 135 D HA 0.282 4.922 4.640 -0.001 0.000 0.238 135 D C 0.872 177.259 176.300 0.145 0.000 1.157 135 D CA 0.256 54.334 54.000 0.130 0.000 0.889 135 D CB 1.297 42.099 40.800 0.004 0.000 1.199 135 D HN 0.287 nan 8.370 nan 0.000 0.436 136 I N 2.035 122.625 120.570 0.033 0.000 2.618 136 I HA -0.040 4.129 4.170 -0.001 0.000 0.284 136 I C 0.456 176.317 176.117 -0.427 0.000 1.146 136 I CA 0.059 61.126 61.300 -0.388 0.000 1.425 136 I CB 0.422 38.080 38.000 -0.569 0.000 1.383 136 I HN 0.042 nan 8.210 nan 0.000 0.562 137 I N 7.117 127.441 120.570 -0.411 0.000 2.312 137 I HA 0.250 4.419 4.170 -0.001 0.000 0.290 137 I C -0.142 175.830 176.117 -0.242 0.000 1.008 137 I CA -0.107 61.022 61.300 -0.284 0.000 1.226 137 I CB 0.394 38.297 38.000 -0.163 0.000 1.371 137 I HN 0.421 nan 8.210 nan 0.000 0.468 138 F N 6.508 126.074 119.950 -0.640 0.000 2.375 138 F HA 0.199 4.725 4.527 -0.001 0.000 0.362 138 F C 0.325 175.774 175.800 -0.584 0.000 1.129 138 F CA -0.884 56.373 58.000 -1.238 0.000 1.154 138 F CB 1.253 39.072 39.000 -1.968 0.000 1.205 138 F HN 0.294 nan 8.300 nan 0.000 0.513 139 L N 4.933 126.191 121.223 0.058 0.000 2.352 139 L HA 0.538 4.878 4.340 -0.001 0.000 0.272 139 L C 0.062 176.939 176.870 0.012 0.000 1.109 139 L CA 0.056 54.954 54.840 0.097 0.000 0.952 139 L CB 0.192 42.328 42.059 0.128 0.000 1.314 139 L HN 0.675 nan 8.230 nan 0.000 0.427 140 G N 1.673 110.320 108.800 -0.256 0.000 2.992 140 G HA2 0.074 4.034 3.960 -0.001 0.000 0.677 140 G HA3 0.074 4.034 3.960 -0.001 0.000 0.677 140 G C -0.469 174.099 174.900 -0.553 0.000 1.191 140 G CA -0.225 44.069 45.100 -1.343 0.000 1.178 140 G HN 0.772 nan 8.290 nan 0.000 0.506 141 T N 0.781 115.199 114.554 -0.226 0.000 2.816 141 T HA 0.768 5.118 4.350 -0.001 0.000 0.299 141 T C 0.248 174.945 174.700 -0.005 0.000 1.230 141 T CA -0.697 61.408 62.100 0.010 0.000 1.007 141 T CB 1.273 70.286 68.868 0.241 0.000 1.289 141 T HN 0.680 nan 8.240 nan 0.000 0.508 142 R N 0.926 121.503 120.500 0.129 0.000 2.532 142 R HA 0.489 4.829 4.340 -0.001 0.000 0.272 142 R C 1.447 177.846 176.300 0.165 0.000 1.032 142 R CA -0.634 55.489 56.100 0.040 0.000 1.089 142 R CB 0.743 30.943 30.300 -0.167 0.000 1.098 142 R HN 0.621 nan 8.270 nan 0.000 0.526 143 S N 1.601 117.510 115.700 0.349 0.000 2.359 143 S HA -0.178 4.291 4.470 -0.001 0.000 0.224 143 S C 1.563 176.226 174.600 0.105 0.000 1.035 143 S CA 1.776 60.146 58.200 0.284 0.000 1.018 143 S CB -0.142 63.239 63.200 0.303 0.000 0.876 143 S HN 0.734 nan 8.310 nan 0.000 0.448 144 E N 0.261 120.443 120.200 -0.030 0.000 2.409 144 E HA -0.161 4.189 4.350 -0.001 0.000 0.198 144 E C 0.680 177.296 176.600 0.028 0.000 1.024 144 E CA 1.038 57.399 56.400 -0.064 0.000 0.861 144 E CB -0.319 29.303 29.700 -0.130 0.000 0.788 144 E HN 0.623 nan 8.360 nan 0.000 0.521 145 Y N 0.516 120.884 120.300 0.113 0.000 2.458 145 Y HA 0.290 4.839 4.550 -0.001 0.000 0.254 145 Y C 2.188 178.041 175.900 -0.078 0.000 1.120 145 Y CA -0.668 57.456 58.100 0.040 0.000 1.282 145 Y CB -0.210 38.399 38.460 0.250 0.000 1.109 145 Y HN -0.079 nan 8.280 nan 0.000 0.526 146 L N -0.320 121.000 121.223 0.163 0.000 1.989 146 L HA -0.278 4.062 4.340 -0.001 0.000 0.211 146 L C 2.577 179.471 176.870 0.040 0.000 1.071 146 L CA 1.889 56.805 54.840 0.126 0.000 0.749 146 L CB -0.438 41.684 42.059 0.105 0.000 0.890 146 L HN 0.155 nan 8.230 nan 0.000 0.431 147 Q N 0.154 119.948 119.800 -0.010 0.000 2.016 147 Q HA -0.109 4.231 4.340 -0.001 0.000 0.200 147 Q C -0.606 175.321 176.000 -0.122 0.000 0.978 147 Q CA 1.759 57.556 55.803 -0.009 0.000 0.833 147 Q CB -1.195 27.533 28.738 -0.018 0.000 0.895 147 Q HN 0.239 nan 8.270 nan 0.000 0.427 148 P HA -0.095 nan 4.420 nan 0.000 0.218 148 P C 1.286 178.080 177.300 -0.843 0.000 1.149 148 P CA 1.004 63.734 63.100 -0.616 0.000 0.817 148 P CB -0.316 30.771 31.700 -1.022 0.000 0.785 149 C N -1.134 117.623 119.300 -0.905 0.000 2.432 149 C HA -0.155 4.305 4.460 -0.001 0.000 0.277 149 C C 2.468 177.466 174.990 0.013 0.000 1.249 149 C CA 0.549 59.297 59.018 -0.451 0.000 1.725 149 C CB -2.147 25.594 27.740 0.002 0.000 2.028 149 C HN 0.153 nan 8.230 nan 0.000 0.477 150 F N 1.958 121.859 119.950 -0.082 0.000 2.126 150 F HA -0.074 4.453 4.527 -0.001 0.000 0.299 150 F C 2.212 178.000 175.800 -0.021 0.000 1.096 150 F CA 2.262 60.251 58.000 -0.018 0.000 1.255 150 F CB -0.844 38.117 39.000 -0.065 0.000 0.997 150 F HN 0.390 nan 8.300 nan 0.000 0.479 151 E N -0.048 119.974 120.200 -0.296 0.000 2.031 151 E HA -0.237 4.112 4.350 -0.001 0.000 0.193 151 E C 1.917 178.410 176.600 -0.179 0.000 0.994 151 E CA 1.511 57.712 56.400 -0.333 0.000 0.800 151 E CB -0.329 29.265 29.700 -0.178 0.000 0.752 151 E HN 0.388 nan 8.360 nan 0.000 0.447 152 D N 0.834 121.211 120.400 -0.039 0.000 2.106 152 D HA -0.177 4.463 4.640 -0.001 0.000 0.191 152 D C 2.087 178.447 176.300 0.100 0.000 0.997 152 D CA 0.890 54.951 54.000 0.102 0.000 0.834 152 D CB -0.397 40.580 40.800 0.294 0.000 0.956 152 D HN 0.094 nan 8.370 nan 0.000 0.448 153 L N 0.269 121.565 121.223 0.121 0.000 2.021 153 L HA -0.183 4.156 4.340 -0.001 0.000 0.215 153 L C 2.486 179.412 176.870 0.093 0.000 1.074 153 L CA 1.677 56.627 54.840 0.183 0.000 0.760 153 L CB -0.725 41.489 42.059 0.258 0.000 0.889 153 L HN 0.135 nan 8.230 nan 0.000 0.433 154 G N -1.195 107.534 108.800 -0.118 0.000 2.534 154 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.217 154 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.217 154 G C 1.274 176.137 174.900 -0.063 0.000 1.128 154 G CA 0.300 45.309 45.100 -0.152 0.000 0.784 154 G HN 0.314 nan 8.290 nan 0.000 0.542 155 N N -0.013 118.669 118.700 -0.029 0.000 2.280 155 N HA 0.177 4.917 4.740 -0.001 0.000 0.192 155 N C 0.639 176.181 175.510 0.054 0.000 1.109 155 N CA -0.145 52.909 53.050 0.006 0.000 0.855 155 N CB 0.484 38.974 38.487 0.006 0.000 0.974 155 N HN 0.246 nan 8.380 nan 0.000 0.482 156 L N 1.152 122.432 121.223 0.095 0.000 2.483 156 L HA -0.002 4.338 4.340 -0.001 0.000 0.275 156 L C 2.070 179.001 176.870 0.101 0.000 1.220 156 L CA 0.084 55.003 54.840 0.131 0.000 0.833 156 L CB 0.745 42.936 42.059 0.220 0.000 1.102 156 L HN 0.138 nan 8.230 nan 0.000 0.490 157 E N 1.986 122.245 120.200 0.100 0.000 2.070 157 E HA -0.169 4.180 4.350 -0.001 0.000 0.197 157 E C 0.298 176.942 176.600 0.073 0.000 1.004 157 E CA 1.139 57.584 56.400 0.076 0.000 0.805 157 E CB 0.135 29.881 29.700 0.077 0.000 0.744 157 E HN 0.456 nan 8.360 nan 0.000 0.451 158 I N 2.628 123.267 120.570 0.114 0.000 2.388 158 I HA 0.263 4.433 4.170 -0.001 0.000 0.281 158 I C -2.372 173.798 176.117 0.089 0.000 1.046 158 I CA -2.161 59.185 61.300 0.078 0.000 1.187 158 I CB 1.316 39.388 38.000 0.120 0.000 1.351 158 I HN -0.045 nan 8.210 nan 0.000 0.472 159 P HA 0.491 nan 4.420 nan 0.000 0.285 159 P C -1.113 176.132 177.300 -0.091 0.000 1.269 159 P CA -0.542 62.600 63.100 0.069 0.000 0.844 159 P CB 0.990 32.715 31.700 0.042 0.000 1.094 160 F N 0.104 120.128 119.950 0.124 0.000 2.539 160 F HA 0.323 4.849 4.527 -0.001 0.000 0.318 160 F C 0.494 176.401 175.800 0.178 0.000 1.135 160 F CA -0.391 57.692 58.000 0.138 0.000 0.915 160 F CB 1.723 40.799 39.000 0.128 0.000 1.176 160 F HN 0.154 nan 8.300 nan 0.000 0.440 161 D N 1.941 122.546 120.400 0.342 0.000 2.432 161 D HA 0.403 5.043 4.640 -0.001 0.000 0.258 161 D C -0.283 176.216 176.300 0.333 0.000 1.146 161 D CA -0.240 54.007 54.000 0.413 0.000 1.015 161 D CB 1.261 42.279 40.800 0.364 0.000 1.107 161 D HN 0.109 nan 8.370 nan 0.000 0.529 162 I N 1.032 121.803 120.570 0.335 0.000 2.519 162 I HA 0.276 4.445 4.170 -0.001 0.000 0.287 162 I C 1.427 177.594 176.117 0.083 0.000 1.047 162 I CA -0.377 61.013 61.300 0.150 0.000 1.381 162 I CB 0.287 38.342 38.000 0.092 0.000 1.417 162 I HN 0.286 nan 8.210 nan 0.000 0.540 163 G N 3.678 112.465 108.800 -0.022 0.000 2.516 163 G HA2 0.522 4.481 3.960 -0.001 0.000 0.276 163 G HA3 0.522 4.481 3.960 -0.001 0.000 0.276 163 G C 0.076 174.891 174.900 -0.142 0.000 1.390 163 G CA -0.335 44.712 45.100 -0.087 0.000 1.050 163 G HN 0.803 nan 8.290 nan 0.000 0.519 164 G N -1.393 107.320 108.800 -0.145 0.000 2.461 164 G HA2 0.600 4.560 3.960 -0.001 0.000 0.329 164 G HA3 0.600 4.560 3.960 -0.001 0.000 0.329 164 G C -0.342 174.500 174.900 -0.097 0.000 1.170 164 G CA 0.527 45.536 45.100 -0.152 0.000 0.935 164 G HN 1.552 nan 8.290 nan 0.000 0.492 165 S N -1.218 114.428 115.700 -0.090 0.000 2.595 165 S HA 0.823 5.292 4.470 -0.001 0.000 0.270 165 S C 0.143 174.715 174.600 -0.046 0.000 1.145 165 S CA 0.571 58.737 58.200 -0.057 0.000 0.825 165 S CB 1.258 64.428 63.200 -0.050 0.000 1.107 165 S HN 2.727 nan 8.310 nan 0.000 0.461 166 G N 1.310 110.104 108.800 -0.012 0.000 2.584 166 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.229 166 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.229 166 G C -0.042 174.884 174.900 0.044 0.000 1.320 166 G CA -0.269 44.842 45.100 0.019 0.000 0.891 166 G HN 1.806 nan 8.290 nan 0.000 0.573 167 S N 2.477 118.214 115.700 0.061 0.000 4.120 167 S HA 0.455 4.925 4.470 -0.001 0.000 0.196 167 S C 0.074 174.687 174.600 0.023 0.000 1.447 167 S CA 0.661 58.933 58.200 0.119 0.000 0.939 167 S CB -0.398 62.868 63.200 0.110 0.000 1.496 167 S HN 0.886 nan 8.310 nan 0.000 0.460 168 D N 0.036 120.442 120.400 0.010 0.000 2.714 168 D HA 0.316 4.955 4.640 -0.001 0.000 0.278 168 D C -0.461 175.857 176.300 0.030 0.000 1.102 168 D CA -1.096 52.775 54.000 -0.216 0.000 1.108 168 D CB 0.283 40.907 40.800 -0.295 0.000 1.444 168 D HN 0.108 nan 8.370 nan 0.000 0.568 169 L N 0.877 121.991 121.223 -0.181 0.000 2.369 169 L HA 0.280 4.620 4.340 -0.001 0.000 0.279 169 L C 0.331 177.196 176.870 -0.008 0.000 1.108 169 L CA -0.105 54.793 54.840 0.096 0.000 0.852 169 L CB -0.059 41.982 42.059 -0.029 0.000 1.169 169 L HN 0.249 nan 8.230 nan 0.000 0.452 170 R N 2.625 123.163 120.500 0.065 0.000 2.652 170 R HA 0.238 4.578 4.340 -0.001 0.000 0.271 170 R C -0.133 176.157 176.300 -0.016 0.000 1.129 170 R CA -0.469 55.628 56.100 -0.005 0.000 1.200 170 R CB -0.196 30.107 30.300 0.005 0.000 1.146 170 R HN 0.592 nan 8.270 nan 0.000 0.581 171 T N 4.421 118.951 114.554 -0.040 0.000 2.765 171 T HA 0.121 4.471 4.350 -0.001 0.000 0.284 171 T C -2.075 172.618 174.700 -0.012 0.000 0.946 171 T CA -0.719 61.355 62.100 -0.042 0.000 1.185 171 T CB 0.212 69.057 68.868 -0.037 0.000 0.887 171 T HN 0.241 nan 8.240 nan 0.000 0.532 172 P HA 0.260 nan 4.420 nan 0.000 0.272 172 P C -0.473 176.796 177.300 -0.051 0.000 1.230 172 P CA -0.447 62.657 63.100 0.005 0.000 0.788 172 P CB 0.615 32.331 31.700 0.027 0.000 0.949 173 S N 0.045 115.711 115.700 -0.057 0.000 2.627 173 S HA 0.908 5.377 4.470 -0.001 0.000 0.283 173 S C -1.381 173.127 174.600 -0.153 0.000 1.127 173 S CA -0.820 57.277 58.200 -0.172 0.000 0.863 173 S CB 1.871 65.004 63.200 -0.112 0.000 1.121 173 S HN 0.555 nan 8.310 nan 0.000 0.479 174 A N 0.470 123.113 122.820 -0.295 0.000 2.515 174 A HA 0.728 5.048 4.320 -0.001 0.000 0.298 174 A C 0.224 177.714 177.584 -0.157 0.000 1.059 174 A CA -0.553 51.386 52.037 -0.164 0.000 0.698 174 A CB 0.475 19.395 19.000 -0.132 0.000 1.289 174 A HN 2.014 nan 8.150 nan 0.000 0.404 175 C N 1.990 121.280 119.300 -0.018 0.000 2.649 175 C HA 0.460 4.919 4.460 -0.001 0.000 0.377 175 C C 2.201 177.227 174.990 0.061 0.000 1.321 175 C CA 0.072 59.134 59.018 0.073 0.000 2.368 175 C CB -0.371 27.413 27.740 0.072 0.000 2.597 175 C HN 1.158 nan 8.230 nan 0.000 0.678 176 M N 1.979 121.660 119.600 0.136 0.000 2.192 176 M HA 0.113 4.592 4.480 -0.001 0.000 0.259 176 M C 1.231 177.616 176.300 0.141 0.000 1.071 176 M CA 2.138 57.569 55.300 0.220 0.000 1.082 176 M CB -1.917 30.816 32.600 0.223 0.000 1.373 176 M HN 1.568 nan 8.290 nan 0.000 0.408 177 G N 1.897 110.721 108.800 0.041 0.000 2.594 177 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.297 177 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.297 177 G C -1.625 173.266 174.900 -0.015 0.000 1.273 177 G CA 0.346 45.427 45.100 -0.033 0.000 0.974 177 G HN 0.433 nan 8.290 nan 0.000 0.552 178 P HA 0.055 nan 4.420 nan 0.000 0.230 178 P C 1.761 179.036 177.300 -0.041 0.000 1.158 178 P CA 2.211 65.290 63.100 -0.034 0.000 0.769 178 P CB -0.350 31.331 31.700 -0.031 0.000 0.807 179 A N 0.244 123.033 122.820 -0.051 0.000 1.883 179 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 179 A C 2.171 179.748 177.584 -0.012 0.000 1.186 179 A CA 1.544 53.522 52.037 -0.099 0.000 0.624 179 A CB -1.158 17.691 19.000 -0.252 0.000 0.822 179 A HN 0.245 nan 8.150 nan 0.000 0.444 180 L N -2.787 118.470 121.223 0.056 0.000 2.878 180 L HA 0.220 4.560 4.340 -0.001 0.000 0.253 180 L C 0.282 177.140 176.870 -0.021 0.000 1.135 180 L CA -0.382 54.487 54.840 0.049 0.000 0.943 180 L CB 0.951 43.084 42.059 0.122 0.000 1.307 180 L HN 0.369 nan 8.230 nan 0.000 0.545 181 C N 1.720 120.997 119.300 -0.038 0.000 2.322 181 C HA 0.225 4.684 4.460 -0.001 0.000 0.324 181 C C 1.663 176.583 174.990 -0.117 0.000 1.284 181 C CA -0.599 58.349 59.018 -0.117 0.000 1.606 181 C CB 0.859 28.553 27.740 -0.076 0.000 2.251 181 C HN 0.499 nan 8.230 nan 0.000 0.502 182 E N 3.430 123.499 120.200 -0.217 0.000 2.511 182 E HA -0.073 4.277 4.350 -0.001 0.000 0.196 182 E C 0.490 177.156 176.600 0.110 0.000 1.066 182 E CA 0.867 57.216 56.400 -0.086 0.000 0.871 182 E CB -0.169 29.477 29.700 -0.090 0.000 0.863 182 E HN 0.729 nan 8.360 nan 0.000 0.520 183 F N 1.680 121.625 119.950 -0.008 0.000 2.754 183 F HA 0.376 4.902 4.527 -0.001 0.000 0.297 183 F C 1.382 177.183 175.800 0.002 0.000 1.122 183 F CA -1.078 56.916 58.000 -0.009 0.000 1.400 183 F CB -0.797 38.214 39.000 0.018 0.000 1.117 183 F HN -0.069 nan 8.300 nan 0.000 0.587 184 A N -0.419 122.491 122.820 0.150 0.000 2.546 184 A HA 0.069 4.388 4.320 -0.001 0.000 0.243 184 A C 1.085 178.719 177.584 0.082 0.000 1.063 184 A CA 0.088 52.159 52.037 0.057 0.000 0.757 184 A CB -0.185 18.803 19.000 -0.020 0.000 0.991 184 A HN 0.490 nan 8.150 nan 0.000 0.503 185 C N 1.221 120.584 119.300 0.104 0.000 2.735 185 C HA 0.396 4.856 4.460 -0.001 0.000 0.271 185 C C 0.420 175.570 174.990 0.267 0.000 1.281 185 C CA 0.543 59.688 59.018 0.211 0.000 1.719 185 C CB -2.095 25.846 27.740 0.335 0.000 2.024 185 C HN 0.840 nan 8.230 nan 0.000 0.566 186 Y N -2.177 118.175 120.300 0.087 0.000 2.705 186 Y HA 0.581 5.131 4.550 -0.001 0.000 0.332 186 Y C -1.019 174.917 175.900 0.059 0.000 1.221 186 Y CA -1.325 56.818 58.100 0.071 0.000 1.059 186 Y CB 0.079 38.569 38.460 0.051 0.000 1.298 186 Y HN -0.217 nan 8.280 nan 0.000 0.459 187 D N 1.784 122.308 120.400 0.206 0.000 2.416 187 D HA 0.098 4.737 4.640 -0.001 0.000 0.240 187 D C 1.232 177.568 176.300 0.060 0.000 1.250 187 D CA 0.813 54.864 54.000 0.085 0.000 0.967 187 D CB 0.922 41.815 40.800 0.155 0.000 1.059 187 D HN 0.809 nan 8.370 nan 0.000 0.512 188 T N 1.012 115.436 114.554 -0.217 0.000 2.708 188 T HA -0.203 4.147 4.350 -0.001 0.000 0.266 188 T C 1.992 176.686 174.700 -0.010 0.000 1.037 188 T CA 0.406 62.409 62.100 -0.161 0.000 1.146 188 T CB -0.075 68.629 68.868 -0.273 0.000 0.865 188 T HN 0.213 nan 8.240 nan 0.000 0.435 189 L N 1.571 122.778 121.223 -0.027 0.000 2.046 189 L HA 0.082 4.421 4.340 -0.001 0.000 0.208 189 L C 2.811 179.703 176.870 0.037 0.000 1.077 189 L CA 1.673 56.504 54.840 -0.015 0.000 0.747 189 L CB -1.511 40.521 42.059 -0.045 0.000 0.896 189 L HN 0.326 nan 8.230 nan 0.000 0.432 190 E N -0.310 119.929 120.200 0.065 0.000 2.047 190 E HA -0.204 4.146 4.350 -0.001 0.000 0.191 190 E C 2.125 178.816 176.600 0.152 0.000 0.987 190 E CA 0.965 57.450 56.400 0.142 0.000 0.799 190 E CB -0.442 29.366 29.700 0.182 0.000 0.752 190 E HN 0.218 nan 8.360 nan 0.000 0.449 191 L N 0.420 121.649 121.223 0.010 0.000 2.012 191 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 191 L C 2.523 179.325 176.870 -0.113 0.000 1.073 191 L CA 2.265 56.909 54.840 -0.326 0.000 0.748 191 L CB -1.187 40.646 42.059 -0.376 0.000 0.891 191 L HN 0.473 nan 8.230 nan 0.000 0.431 192 C N -1.192 118.104 119.300 -0.008 0.000 2.413 192 C HA -0.262 4.198 4.460 -0.001 0.000 0.277 192 C C 2.771 177.775 174.990 0.024 0.000 1.228 192 C CA 1.178 60.198 59.018 0.002 0.000 1.731 192 C CB -1.267 26.460 27.740 -0.020 0.000 2.042 192 C HN 0.713 nan 8.230 nan 0.000 0.468 193 Y N 1.524 121.798 120.300 -0.044 0.000 2.165 193 Y HA -0.131 4.418 4.550 -0.001 0.000 0.286 193 Y C 2.315 178.212 175.900 -0.005 0.000 1.155 193 Y CA 2.420 60.501 58.100 -0.033 0.000 1.164 193 Y CB -0.713 37.728 38.460 -0.033 0.000 0.978 193 Y HN 0.458 nan 8.280 nan 0.000 0.513 194 D N -0.068 120.353 120.400 0.035 0.000 2.144 194 D HA -0.171 4.469 4.640 -0.001 0.000 0.200 194 D C 2.107 178.351 176.300 -0.094 0.000 0.978 194 D CA 1.388 55.388 54.000 -0.001 0.000 0.833 194 D CB -0.084 40.866 40.800 0.250 0.000 0.961 194 D HN 0.484 nan 8.370 nan 0.000 0.470 195 L N 0.218 121.415 121.223 -0.043 0.000 2.109 195 L HA -0.104 4.236 4.340 -0.001 0.000 0.207 195 L C 2.678 179.565 176.870 0.028 0.000 1.086 195 L CA 1.033 55.906 54.840 0.055 0.000 0.760 195 L CB -0.602 41.533 42.059 0.127 0.000 0.910 195 L HN -0.005 nan 8.230 nan 0.000 0.437 196 T N -0.247 114.257 114.554 -0.084 0.000 2.684 196 T HA -0.189 4.160 4.350 -0.001 0.000 0.267 196 T C 1.968 176.534 174.700 -0.224 0.000 1.036 196 T CA 1.324 63.338 62.100 -0.143 0.000 1.148 196 T CB -0.091 68.665 68.868 -0.187 0.000 0.863 196 T HN 0.115 nan 8.240 nan 0.000 0.436 197 M N 1.196 120.574 119.600 -0.369 0.000 2.156 197 M HA 0.005 4.484 4.480 -0.001 0.000 0.264 197 M C 2.574 178.730 176.300 -0.240 0.000 1.067 197 M CA 1.347 56.445 55.300 -0.337 0.000 1.131 197 M CB -1.839 30.483 32.600 -0.463 0.000 1.368 197 M HN 0.221 nan 8.290 nan 0.000 0.416 198 T N -0.530 113.849 114.554 -0.291 0.000 2.788 198 T HA -0.147 4.202 4.350 -0.001 0.000 0.268 198 T C 0.798 175.179 174.700 -0.533 0.000 1.044 198 T CA 1.242 63.070 62.100 -0.453 0.000 1.139 198 T CB -0.329 68.118 68.868 -0.702 0.000 0.867 198 T HN 0.381 nan 8.240 nan 0.000 0.454 199 Y N 1.164 121.445 120.300 -0.032 0.000 2.781 199 Y HA 0.313 4.863 4.550 -0.001 0.000 0.326 199 Y C 1.839 177.644 175.900 -0.157 0.000 1.019 199 Y CA -0.867 57.205 58.100 -0.046 0.000 1.372 199 Y CB 0.151 38.636 38.460 0.042 0.000 1.260 199 Y HN -0.046 nan 8.280 nan 0.000 0.546 200 Q N 0.676 120.434 119.800 -0.070 0.000 2.152 200 Q HA -0.237 4.103 4.340 -0.001 0.000 0.206 200 Q C 1.454 177.362 176.000 -0.154 0.000 0.985 200 Q CA 1.918 57.640 55.803 -0.136 0.000 0.863 200 Q CB -0.045 28.690 28.738 -0.004 0.000 0.904 200 Q HN 0.631 nan 8.270 nan 0.000 0.422 201 D N 0.111 120.466 120.400 -0.075 0.000 2.097 201 D HA -0.136 4.504 4.640 -0.001 0.000 0.197 201 D C 1.444 177.597 176.300 -0.245 0.000 0.984 201 D CA 1.050 54.993 54.000 -0.094 0.000 0.826 201 D CB 0.172 40.941 40.800 -0.051 0.000 0.973 201 D HN 0.118 nan 8.370 nan 0.000 0.460 202 E N -0.277 119.738 120.200 -0.308 0.000 2.209 202 E HA -0.122 4.228 4.350 -0.001 0.000 0.196 202 E C 1.897 178.121 176.600 -0.626 0.000 0.993 202 E CA 0.451 56.465 56.400 -0.643 0.000 0.819 202 E CB -0.123 29.148 29.700 -0.714 0.000 0.745 202 E HN 0.387 nan 8.360 nan 0.000 0.477 203 L N -0.478 120.473 121.223 -0.453 0.000 2.130 203 L HA -0.066 4.274 4.340 -0.001 0.000 0.200 203 L C 1.991 178.552 176.870 -0.514 0.000 1.075 203 L CA 1.078 55.633 54.840 -0.476 0.000 0.768 203 L CB -0.033 41.710 42.059 -0.526 0.000 0.933 203 L HN 0.187 nan 8.230 nan 0.000 0.451 204 H N 0.337 119.151 119.070 -0.426 0.000 2.428 204 H HA 0.110 4.666 4.556 -0.001 0.000 0.296 204 H C 0.428 175.537 175.328 -0.365 0.000 1.062 204 H CA 0.749 56.441 56.048 -0.594 0.000 1.350 204 H CB 0.141 29.357 29.762 -0.909 0.000 1.403 204 H HN 0.274 nan 8.280 nan 0.000 0.533 205 R N 1.301 121.681 120.500 -0.200 0.000 2.402 205 R HA 0.245 4.585 4.340 -0.001 0.000 0.290 205 R C -2.690 173.434 176.300 -0.293 0.000 1.321 205 R CA -1.877 54.117 56.100 -0.177 0.000 1.283 205 R CB 1.363 31.589 30.300 -0.124 0.000 1.111 205 R HN 0.050 nan 8.270 nan 0.000 0.578 206 P HA -0.010 nan 4.420 nan 0.000 0.264 206 P C 0.096 177.201 177.300 -0.324 0.000 1.193 206 P CA 0.310 63.217 63.100 -0.323 0.000 0.763 206 P CB 0.715 32.311 31.700 -0.173 0.000 0.810 207 M N 0.037 119.341 119.600 -0.493 0.000 2.241 207 M HA 0.165 4.645 4.480 -0.001 0.000 0.374 207 M C -0.631 175.524 176.300 -0.241 0.000 0.922 207 M CA 0.260 55.328 55.300 -0.386 0.000 1.031 207 M CB 0.234 32.552 32.600 -0.469 0.000 1.864 207 M HN 0.327 nan 8.290 nan 0.000 0.636 208 W N 1.357 122.493 121.300 -0.274 0.000 2.481 208 W HA 0.411 5.071 4.660 -0.001 0.000 0.369 208 W C -1.653 174.575 176.519 -0.485 0.000 1.235 208 W CA -1.751 55.297 57.345 -0.494 0.000 1.344 208 W CB -0.833 28.260 29.460 -0.612 0.000 1.360 208 W HN -0.157 nan 8.180 nan 0.000 0.658 209 P HA -0.140 nan 4.420 nan 0.000 0.220 209 P C -0.223 176.999 177.300 -0.130 0.000 1.148 209 P CA 1.969 64.836 63.100 -0.388 0.000 0.803 209 P CB 0.384 31.689 31.700 -0.659 0.000 0.782 210 Y N -1.427 118.809 120.300 -0.108 0.000 2.982 210 Y HA 0.269 4.818 4.550 -0.001 0.000 0.312 210 Y C -0.889 175.239 175.900 0.379 0.000 1.601 210 Y CA -2.140 56.041 58.100 0.134 0.000 1.092 210 Y CB 0.420 39.014 38.460 0.223 0.000 1.918 210 Y HN -0.374 nan 8.280 nan 0.000 0.425 211 K N 1.508 122.025 120.400 0.195 0.000 2.126 211 K HA 0.548 4.867 4.320 -0.001 0.000 0.257 211 K C -1.701 175.068 176.600 0.281 0.000 1.007 211 K CA -0.219 56.154 56.287 0.143 0.000 0.928 211 K CB 1.572 33.967 32.500 -0.175 0.000 1.013 211 K HN 0.440 nan 8.250 nan 0.000 0.473 212 F N 0.879 120.922 119.950 0.155 0.000 2.557 212 F HA 0.397 4.924 4.527 -0.001 0.000 0.316 212 F C -1.243 174.581 175.800 0.041 0.000 1.141 212 F CA -0.732 57.292 58.000 0.039 0.000 0.922 212 F CB 2.198 41.247 39.000 0.082 0.000 1.194 212 F HN 0.510 nan 8.300 nan 0.000 0.443 213 K N 6.997 127.248 120.400 -0.249 0.000 2.345 213 K HA 0.661 4.980 4.320 -0.001 0.000 0.255 213 K C -1.290 175.277 176.600 -0.055 0.000 0.934 213 K CA -0.602 55.635 56.287 -0.083 0.000 0.801 213 K CB 2.338 34.757 32.500 -0.135 0.000 1.137 213 K HN 0.535 nan 8.250 nan 0.000 0.424 214 I N 2.616 123.255 120.570 0.115 0.000 2.433 214 I HA 0.405 4.575 4.170 -0.001 0.000 0.292 214 I C -0.550 175.623 176.117 0.094 0.000 1.001 214 I CA -0.798 60.600 61.300 0.162 0.000 1.119 214 I CB 1.810 39.944 38.000 0.225 0.000 1.289 214 I HN 0.352 nan 8.210 nan 0.000 0.438 215 K N 4.502 124.953 120.400 0.085 0.000 2.464 215 K HA 0.633 4.953 4.320 -0.001 0.000 0.253 215 K C -1.763 174.884 176.600 0.078 0.000 0.933 215 K CA -0.600 55.722 56.287 0.058 0.000 0.801 215 K CB 2.562 35.085 32.500 0.038 0.000 1.271 215 K HN 0.546 nan 8.250 nan 0.000 0.430 216 C N 2.393 121.741 119.300 0.080 0.000 2.316 216 C HA 0.696 5.156 4.460 -0.001 0.000 0.324 216 C C -0.141 174.909 174.990 0.099 0.000 1.226 216 C CA -0.764 58.345 59.018 0.152 0.000 1.450 216 C CB 0.237 28.081 27.740 0.173 0.000 2.123 216 C HN 0.792 nan 8.230 nan 0.000 0.454 217 A N 2.090 124.986 122.820 0.126 0.000 2.318 217 A HA 0.684 5.003 4.320 -0.001 0.000 0.324 217 A C 1.067 178.641 177.584 -0.016 0.000 1.170 217 A CA 0.005 52.072 52.037 0.049 0.000 0.810 217 A CB 0.786 19.827 19.000 0.069 0.000 1.198 217 A HN 1.087 nan 8.150 nan 0.000 0.484 218 G N 0.146 108.863 108.800 -0.139 0.000 2.534 218 G HA2 0.248 4.207 3.960 -0.001 0.000 0.217 218 G HA3 0.248 4.207 3.960 -0.001 0.000 0.217 218 G C 0.675 175.572 174.900 -0.006 0.000 1.128 218 G CA 1.295 46.225 45.100 -0.282 0.000 0.784 218 G HN 1.884 nan 8.290 nan 0.000 0.542 219 C N -4.318 115.039 119.300 0.094 0.000 3.306 219 C HA 0.586 5.045 4.460 -0.001 0.000 0.335 219 C C -2.403 172.668 174.990 0.136 0.000 1.382 219 C CA -1.245 57.877 59.018 0.173 0.000 1.254 219 C CB 1.266 29.137 27.740 0.217 0.000 1.555 219 C HN -0.012 nan 8.230 nan 0.000 0.463 220 P HA -0.029 nan 4.420 nan 0.000 0.226 220 P C 1.113 178.454 177.300 0.069 0.000 1.146 220 P CA 1.333 64.475 63.100 0.069 0.000 0.773 220 P CB -0.046 31.674 31.700 0.034 0.000 0.772 221 N N -0.370 118.387 118.700 0.095 0.000 2.364 221 N HA -0.127 4.612 4.740 -0.001 0.000 0.183 221 N C 0.233 175.793 175.510 0.084 0.000 1.022 221 N CA 1.015 54.123 53.050 0.096 0.000 0.883 221 N CB -0.861 37.710 38.487 0.140 0.000 0.965 221 N HN 0.077 nan 8.380 nan 0.000 0.438 222 D N -0.790 119.658 120.400 0.080 0.000 2.735 222 D HA -0.173 4.467 4.640 -0.001 0.000 0.235 222 D C 0.074 176.417 176.300 0.073 0.000 1.175 222 D CA 0.116 54.155 54.000 0.066 0.000 0.683 222 D CB -1.403 39.423 40.800 0.045 0.000 1.008 222 D HN 0.261 nan 8.370 nan 0.000 0.416 223 C N 0.010 119.363 119.300 0.088 0.000 2.511 223 C HA 0.063 4.523 4.460 -0.001 0.000 0.277 223 C C 2.223 177.282 174.990 0.115 0.000 1.451 223 C CA 0.442 59.518 59.018 0.097 0.000 1.735 223 C CB -1.336 26.467 27.740 0.106 0.000 1.704 223 C HN 0.573 nan 8.230 nan 0.000 0.571 224 V N -2.888 117.093 119.914 0.112 0.000 3.427 224 V HA 0.595 4.714 4.120 -0.001 0.000 0.305 224 V C 1.226 177.377 176.094 0.095 0.000 1.412 224 V CA 0.413 62.798 62.300 0.142 0.000 1.086 224 V CB -1.183 30.731 31.823 0.152 0.000 0.964 224 V HN 0.454 nan 8.190 nan 0.000 0.439 225 A N 1.452 124.311 122.820 0.065 0.000 2.791 225 A HA -0.245 4.075 4.320 -0.001 0.000 0.292 225 A C 1.886 179.482 177.584 0.021 0.000 1.487 225 A CA 1.228 53.287 52.037 0.038 0.000 0.760 225 A CB -2.128 16.892 19.000 0.033 0.000 1.031 225 A HN 1.652 nan 8.150 nan 0.000 0.503 226 S N 0.545 116.257 115.700 0.020 0.000 2.368 226 S HA -0.246 4.224 4.470 -0.001 0.000 0.225 226 S C 1.761 176.336 174.600 -0.042 0.000 1.030 226 S CA 1.368 59.566 58.200 -0.003 0.000 0.999 226 S CB -0.461 62.743 63.200 0.007 0.000 0.844 226 S HN 1.185 nan 8.310 nan 0.000 0.459 227 K N 1.403 121.779 120.400 -0.040 0.000 2.283 227 K HA 0.231 4.551 4.320 -0.001 0.000 0.202 227 K C 1.971 178.537 176.600 -0.056 0.000 1.048 227 K CA 1.047 57.297 56.287 -0.062 0.000 0.948 227 K CB -0.357 32.119 32.500 -0.040 0.000 0.742 227 K HN 0.437 nan 8.250 nan 0.000 0.458 228 A N 1.145 123.941 122.820 -0.039 0.000 2.115 228 A HA 0.189 4.508 4.320 -0.001 0.000 0.211 228 A C 1.736 179.285 177.584 -0.058 0.000 1.169 228 A CA 0.031 52.046 52.037 -0.038 0.000 0.787 228 A CB 0.138 19.126 19.000 -0.019 0.000 0.858 228 A HN 0.255 nan 8.150 nan 0.000 0.474 229 R N -0.439 120.025 120.500 -0.060 0.000 2.549 229 R HA 0.158 4.498 4.340 -0.001 0.000 0.344 229 R C -0.533 175.716 176.300 -0.084 0.000 0.979 229 R CA 0.710 56.774 56.100 -0.060 0.000 1.140 229 R CB 0.782 31.069 30.300 -0.022 0.000 1.377 229 R HN 0.485 nan 8.270 nan 0.000 0.541 230 S N -1.579 114.051 115.700 -0.117 0.000 2.541 230 S HA 0.246 4.715 4.470 -0.001 0.000 0.280 230 S C -0.310 174.132 174.600 -0.263 0.000 1.112 230 S CA -0.884 57.221 58.200 -0.159 0.000 0.925 230 S CB 2.096 65.247 63.200 -0.081 0.000 1.067 230 S HN -0.014 nan 8.310 nan 0.000 0.479 231 D N 0.505 120.646 120.400 -0.433 0.000 2.309 231 D HA 0.113 4.753 4.640 -0.001 0.000 0.212 231 D C -0.390 175.637 176.300 -0.456 0.000 0.968 231 D CA 1.272 54.895 54.000 -0.629 0.000 0.882 231 D CB -0.040 40.032 40.800 -1.215 0.000 0.918 231 D HN 0.481 nan 8.370 nan 0.000 0.503 232 F N 0.177 119.855 119.950 -0.453 0.000 2.941 232 F HA 0.488 5.014 4.527 -0.001 0.000 0.359 232 F C -1.444 174.258 175.800 -0.163 0.000 1.231 232 F CA -0.968 56.879 58.000 -0.256 0.000 1.089 232 F CB 1.058 40.019 39.000 -0.066 0.000 1.407 232 F HN -0.230 nan 8.300 nan 0.000 0.538 233 A N 7.239 129.893 122.820 -0.277 0.000 2.256 233 A HA 0.702 5.022 4.320 -0.001 0.000 0.317 233 A C -0.656 176.805 177.584 -0.205 0.000 1.318 233 A CA -0.511 51.428 52.037 -0.163 0.000 0.894 233 A CB 0.158 19.067 19.000 -0.153 0.000 1.165 233 A HN 0.647 nan 8.150 nan 0.000 0.525 234 I N 4.089 124.615 120.570 -0.074 0.000 2.287 234 I HA 0.280 4.449 4.170 -0.001 0.000 0.290 234 I C -0.670 175.487 176.117 0.065 0.000 1.069 234 I CA 0.149 61.401 61.300 -0.080 0.000 1.237 234 I CB 0.362 38.330 38.000 -0.054 0.000 1.418 234 I HN 0.468 nan 8.210 nan 0.000 0.481 235 I N 5.357 125.937 120.570 0.016 0.000 2.382 235 I HA 0.362 4.532 4.170 -0.001 0.000 0.286 235 I C 0.976 177.187 176.117 0.157 0.000 1.002 235 I CA -0.521 60.840 61.300 0.102 0.000 1.135 235 I CB 1.665 39.678 38.000 0.021 0.000 1.288 235 I HN 0.568 nan 8.210 nan 0.000 0.448 236 G N 3.526 112.523 108.800 0.327 0.000 2.491 236 G HA2 0.395 4.354 3.960 -0.001 0.000 0.238 236 G HA3 0.395 4.354 3.960 -0.001 0.000 0.238 236 G C -0.226 174.814 174.900 0.234 0.000 1.277 236 G CA 0.287 45.605 45.100 0.364 0.000 0.851 236 G HN 0.568 nan 8.290 nan 0.000 0.573 237 T N 0.433 115.140 114.554 0.255 0.000 2.648 237 T HA 0.666 5.015 4.350 -0.001 0.000 0.304 237 T C -1.895 173.095 174.700 0.483 0.000 1.312 237 T CA -0.465 61.773 62.100 0.230 0.000 1.023 237 T CB 0.716 69.588 68.868 0.007 0.000 1.612 237 T HN 1.097 nan 8.240 nan 0.000 0.487 238 W N 0.324 121.758 121.300 0.224 0.000 3.062 238 W HA 0.777 5.436 4.660 -0.001 0.000 0.336 238 W C -0.027 176.538 176.519 0.075 0.000 1.224 238 W CA -0.876 56.593 57.345 0.206 0.000 1.159 238 W CB 1.049 30.578 29.460 0.114 0.000 1.454 238 W HN 0.570 nan 8.180 nan 0.000 0.569 239 K N -0.012 120.453 120.400 0.108 0.000 2.348 239 K HA -0.005 4.314 4.320 -0.001 0.000 0.194 239 K C 0.285 176.911 176.600 0.043 0.000 1.052 239 K CA 0.538 56.748 56.287 -0.128 0.000 1.004 239 K CB 0.228 32.490 32.500 -0.397 0.000 0.873 239 K HN 0.594 nan 8.250 nan 0.000 0.523 240 D N -0.035 120.506 120.400 0.236 0.000 2.541 240 D HA 0.071 4.711 4.640 -0.001 0.000 0.276 240 D C -0.217 176.250 176.300 0.278 0.000 1.190 240 D CA -0.417 53.692 54.000 0.183 0.000 1.095 240 D CB -0.063 40.799 40.800 0.103 0.000 1.173 240 D HN -0.289 nan 8.370 nan 0.000 0.604 241 D N -0.436 120.052 120.400 0.146 0.000 2.341 241 D HA 0.277 4.917 4.640 -0.001 0.000 0.245 241 D C 0.100 176.426 176.300 0.043 0.000 1.106 241 D CA -0.213 53.857 54.000 0.117 0.000 0.905 241 D CB 0.683 41.517 40.800 0.056 0.000 1.202 241 D HN 0.263 nan 8.370 nan 0.000 0.426 242 I N 1.804 122.408 120.570 0.056 0.000 2.618 242 I HA -0.075 4.094 4.170 -0.001 0.000 0.284 242 I C 1.024 177.091 176.117 -0.083 0.000 1.146 242 I CA 0.354 61.599 61.300 -0.093 0.000 1.425 242 I CB 0.333 38.321 38.000 -0.021 0.000 1.383 242 I HN -0.040 nan 8.210 nan 0.000 0.562 243 K N 5.598 125.918 120.400 -0.134 0.000 2.312 243 K HA 0.365 4.685 4.320 -0.001 0.000 0.287 243 K C -1.009 175.559 176.600 -0.053 0.000 1.062 243 K CA -0.344 55.897 56.287 -0.076 0.000 0.934 243 K CB 1.022 33.474 32.500 -0.080 0.000 1.027 243 K HN 0.311 nan 8.250 nan 0.000 0.478 244 V N 3.287 123.189 119.914 -0.020 0.000 2.357 244 V HA 0.052 4.172 4.120 -0.001 0.000 0.284 244 V C -0.303 175.800 176.094 0.015 0.000 1.018 244 V CA -0.857 61.441 62.300 -0.003 0.000 0.841 244 V CB 1.390 33.222 31.823 0.015 0.000 0.991 244 V HN 0.687 nan 8.190 nan 0.000 0.437 245 D N 4.357 124.770 120.400 0.022 0.000 2.411 245 D HA 0.160 4.800 4.640 -0.001 0.000 0.225 245 D C 1.130 177.461 176.300 0.051 0.000 1.156 245 D CA -0.153 53.869 54.000 0.036 0.000 0.874 245 D CB 1.364 42.188 40.800 0.039 0.000 1.034 245 D HN 0.456 nan 8.370 nan 0.000 0.502 246 Q N 2.868 122.704 119.800 0.060 0.000 2.096 246 Q HA -0.196 4.143 4.340 -0.001 0.000 0.204 246 Q C 1.684 177.740 176.000 0.093 0.000 0.982 246 Q CA 1.285 57.143 55.803 0.091 0.000 0.850 246 Q CB -0.026 28.773 28.738 0.103 0.000 0.901 246 Q HN 0.783 nan 8.270 nan 0.000 0.422 247 E N 0.375 120.617 120.200 0.071 0.000 2.110 247 E HA -0.129 4.221 4.350 -0.001 0.000 0.193 247 E C 1.902 178.533 176.600 0.050 0.000 0.988 247 E CA 1.197 57.635 56.400 0.063 0.000 0.804 247 E CB -0.239 29.488 29.700 0.046 0.000 0.745 247 E HN 0.198 nan 8.360 nan 0.000 0.458 248 A N 1.659 124.508 122.820 0.047 0.000 1.933 248 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 248 A C 2.525 180.169 177.584 0.099 0.000 1.175 248 A CA 1.498 53.561 52.037 0.044 0.000 0.628 248 A CB -0.669 18.375 19.000 0.073 0.000 0.814 248 A HN 0.194 nan 8.150 nan 0.000 0.444 249 V N 0.061 120.026 119.914 0.086 0.000 2.358 249 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 249 V C 2.366 178.402 176.094 -0.097 0.000 1.047 249 V CA 2.323 64.614 62.300 -0.014 0.000 1.035 249 V CB -0.771 30.939 31.823 -0.189 0.000 0.658 249 V HN 0.544 nan 8.190 nan 0.000 0.452 250 K N 0.116 120.525 120.400 0.016 0.000 2.057 250 K HA -0.237 4.082 4.320 -0.001 0.000 0.207 250 K C 2.227 178.861 176.600 0.056 0.000 1.049 250 K CA 1.687 58.031 56.287 0.095 0.000 0.931 250 K CB -0.229 32.367 32.500 0.159 0.000 0.714 250 K HN 0.343 nan 8.250 nan 0.000 0.440 251 E N 0.293 120.508 120.200 0.024 0.000 2.118 251 E HA -0.189 4.161 4.350 -0.001 0.000 0.195 251 E C 1.544 178.146 176.600 0.004 0.000 0.992 251 E CA 1.503 57.903 56.400 -0.000 0.000 0.804 251 E CB -0.149 29.509 29.700 -0.071 0.000 0.741 251 E HN 0.347 nan 8.360 nan 0.000 0.458 252 Y N -0.271 120.001 120.300 -0.046 0.000 2.220 252 Y HA 0.008 4.558 4.550 -0.001 0.000 0.291 252 Y C 2.277 177.897 175.900 -0.467 0.000 1.129 252 Y CA 1.134 59.069 58.100 -0.275 0.000 1.161 252 Y CB -0.736 37.510 38.460 -0.357 0.000 0.997 252 Y HN 0.131 nan 8.280 nan 0.000 0.522 253 A N -0.293 122.431 122.820 -0.160 0.000 2.076 253 A HA -0.209 4.111 4.320 -0.001 0.000 0.220 253 A C 2.344 179.922 177.584 -0.010 0.000 1.160 253 A CA 1.836 53.794 52.037 -0.131 0.000 0.653 253 A CB -1.022 18.006 19.000 0.047 0.000 0.801 253 A HN 0.498 nan 8.150 nan 0.000 0.455 254 S N -1.250 114.478 115.700 0.048 0.000 2.481 254 S HA -0.085 4.385 4.470 -0.001 0.000 0.231 254 S C 1.553 176.281 174.600 0.212 0.000 0.996 254 S CA 0.963 59.247 58.200 0.140 0.000 0.942 254 S CB -0.497 62.806 63.200 0.172 0.000 0.768 254 S HN 1.011 nan 8.310 nan 0.000 0.520 255 W N -0.351 120.975 121.300 0.044 0.000 3.864 255 W HA 0.483 5.143 4.660 -0.001 0.000 0.197 255 W C 0.292 176.841 176.519 0.050 0.000 1.100 255 W CA -0.584 56.785 57.345 0.041 0.000 1.557 255 W CB -0.082 29.395 29.460 0.027 0.000 0.673 255 W HN 0.170 nan 8.180 nan 0.000 0.888 256 M N 3.965 123.004 119.600 -0.935 0.000 2.185 256 M HA 0.158 4.638 4.480 -0.001 0.000 0.357 256 M C -0.276 175.798 176.300 -0.377 0.000 1.260 256 M CA 0.091 54.869 55.300 -0.869 0.000 1.124 256 M CB 0.873 32.708 32.600 -1.275 0.000 1.600 256 M HN -0.188 nan 8.290 nan 0.000 0.467 257 D N 5.268 125.542 120.400 -0.210 0.000 2.441 257 D HA 0.101 4.741 4.640 -0.001 0.000 0.243 257 D C 0.921 177.143 176.300 -0.130 0.000 1.257 257 D CA 0.214 54.152 54.000 -0.104 0.000 1.027 257 D CB -0.222 40.558 40.800 -0.035 0.000 1.084 257 D HN 0.658 nan 8.370 nan 0.000 0.514 258 I N 1.787 122.256 120.570 -0.169 0.000 2.252 258 I HA -0.226 3.944 4.170 -0.001 0.000 0.245 258 I C 2.167 178.253 176.117 -0.052 0.000 1.102 258 I CA 0.666 61.844 61.300 -0.203 0.000 1.385 258 I CB -0.046 37.688 38.000 -0.443 0.000 1.064 258 I HN 0.327 nan 8.210 nan 0.000 0.414 259 E N 1.749 121.981 120.200 0.053 0.000 2.033 259 E HA -0.255 4.095 4.350 -0.001 0.000 0.199 259 E C 1.917 178.540 176.600 0.037 0.000 1.011 259 E CA 1.913 58.361 56.400 0.080 0.000 0.815 259 E CB -0.151 29.608 29.700 0.097 0.000 0.755 259 E HN 0.354 nan 8.360 nan 0.000 0.451 260 N N -0.001 118.712 118.700 0.022 0.000 2.216 260 N HA -0.087 4.653 4.740 -0.001 0.000 0.183 260 N C 1.377 176.899 175.510 0.021 0.000 1.017 260 N CA 1.162 54.223 53.050 0.018 0.000 0.861 260 N CB -0.018 38.479 38.487 0.016 0.000 0.986 260 N HN 0.376 nan 8.380 nan 0.000 0.428 261 E N -0.122 120.083 120.200 0.008 0.000 2.447 261 E HA 0.060 4.410 4.350 -0.001 0.000 0.195 261 E C 1.112 177.781 176.600 0.116 0.000 1.028 261 E CA 0.188 56.611 56.400 0.039 0.000 0.876 261 E CB 0.773 30.458 29.700 -0.026 0.000 0.885 261 E HN 0.094 nan 8.360 nan 0.000 0.500 262 V N -0.819 119.122 119.914 0.044 0.000 3.278 262 V HA -0.062 4.057 4.120 -0.001 0.000 0.215 262 V C 1.948 178.084 176.094 0.071 0.000 1.287 262 V CA 0.104 62.436 62.300 0.054 0.000 1.302 262 V CB 0.002 31.752 31.823 -0.122 0.000 1.228 262 V HN -0.029 nan 8.190 nan 0.000 0.523 263 V N 0.704 120.640 119.914 0.037 0.000 2.287 263 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 263 V C 2.244 178.362 176.094 0.040 0.000 1.053 263 V CA 2.319 64.650 62.300 0.052 0.000 1.027 263 V CB -0.726 31.143 31.823 0.077 0.000 0.646 263 V HN 0.487 nan 8.190 nan 0.000 0.447 264 K N -0.645 119.773 120.400 0.031 0.000 2.459 264 K HA 0.158 4.478 4.320 -0.001 0.000 0.193 264 K C 1.586 178.178 176.600 -0.013 0.000 1.030 264 K CA 0.505 56.799 56.287 0.011 0.000 1.026 264 K CB 0.076 32.582 32.500 0.010 0.000 0.809 264 K HN 0.419 nan 8.250 nan 0.000 0.504 265 L N -0.156 121.055 121.223 -0.020 0.000 2.638 265 L HA 0.122 4.462 4.340 -0.001 0.000 0.232 265 L C 0.927 177.723 176.870 -0.123 0.000 1.099 265 L CA -0.489 54.280 54.840 -0.118 0.000 0.883 265 L CB 0.478 42.388 42.059 -0.249 0.000 1.136 265 L HN 0.113 nan 8.230 nan 0.000 0.492 266 C N 3.627 122.919 119.300 -0.014 0.000 2.590 266 C HA 0.064 4.524 4.460 -0.001 0.000 0.411 266 C C 0.057 175.036 174.990 -0.018 0.000 1.420 266 C CA -1.101 57.922 59.018 0.009 0.000 1.643 266 C CB 0.276 28.039 27.740 0.038 0.000 2.528 266 C HN 0.236 nan 8.230 nan 0.000 0.606 267 P HA -0.036 nan 4.420 nan 0.000 0.223 267 P C 0.926 178.215 177.300 -0.017 0.000 1.151 267 P CA 1.892 64.975 63.100 -0.029 0.000 0.787 267 P CB -0.118 31.564 31.700 -0.030 0.000 0.788 268 T N -6.145 108.404 114.554 -0.008 0.000 3.040 268 T HA 0.428 4.778 4.350 -0.001 0.000 0.266 268 T C 1.368 176.069 174.700 0.002 0.000 1.005 268 T CA 0.331 62.428 62.100 -0.005 0.000 0.906 268 T CB -0.509 68.355 68.868 -0.006 0.000 1.082 268 T HN 0.176 nan 8.240 nan 0.000 0.531 269 G N 1.369 110.173 108.800 0.007 0.000 2.225 269 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.267 269 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.267 269 G C 1.026 175.939 174.900 0.021 0.000 1.024 269 G CA 0.148 45.256 45.100 0.014 0.000 0.784 269 G HN 1.059 nan 8.290 nan 0.000 0.507 270 A N -0.870 121.964 122.820 0.024 0.000 2.066 270 A HA 0.477 4.796 4.320 -0.001 0.000 0.218 270 A C 1.294 178.902 177.584 0.040 0.000 1.157 270 A CA 1.241 53.295 52.037 0.029 0.000 0.670 270 A CB 0.190 19.208 19.000 0.029 0.000 0.804 270 A HN 1.290 nan 8.150 nan 0.000 0.453 271 I N 0.780 121.377 120.570 0.045 0.000 2.330 271 I HA 0.322 4.492 4.170 -0.001 0.000 0.289 271 I C -1.112 175.049 176.117 0.074 0.000 1.001 271 I CA -0.757 60.577 61.300 0.056 0.000 1.193 271 I CB 0.862 38.889 38.000 0.045 0.000 1.345 271 I HN -0.079 nan 8.210 nan 0.000 0.461 272 K N 8.012 128.469 120.400 0.094 0.000 2.207 272 K HA 0.372 4.692 4.320 -0.001 0.000 0.255 272 K C -1.375 175.359 176.600 0.224 0.000 0.941 272 K CA -0.471 55.887 56.287 0.118 0.000 0.825 272 K CB 2.460 35.001 32.500 0.068 0.000 1.119 272 K HN 0.681 nan 8.250 nan 0.000 0.430 273 W N 4.840 126.132 121.300 -0.013 0.000 2.781 273 W HA 0.135 4.795 4.660 0.000 0.000 0.333 273 W C -0.667 175.845 176.519 -0.011 0.000 1.047 273 W CA -0.579 56.757 57.345 -0.015 0.000 1.236 273 W CB 1.575 31.020 29.460 -0.025 0.000 1.394 273 W HN 0.716 nan 8.180 nan 0.000 0.466 274 D N 2.615 122.565 120.400 -0.750 0.000 2.433 274 D HA 0.211 4.850 4.640 -0.001 0.000 0.211 274 D C 1.314 177.085 176.300 -0.882 0.000 1.114 274 D CA 0.518 54.136 54.000 -0.637 0.000 0.837 274 D CB 0.479 41.068 40.800 -0.351 0.000 0.984 274 D HN 0.771 nan 8.370 nan 0.000 0.505 275 G N 0.990 108.724 108.800 -1.777 0.000 2.238 275 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.217 275 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.217 275 G C 0.904 175.323 174.900 -0.803 0.000 0.996 275 G CA 0.382 44.877 45.100 -1.008 0.000 0.632 275 G HN 0.446 nan 8.290 nan 0.000 0.503 276 K N -0.256 119.571 120.400 -0.955 0.000 2.550 276 K HA 0.197 4.516 4.320 -0.001 0.000 0.205 276 K C -0.487 176.007 176.600 -0.177 0.000 1.429 276 K CA 0.188 56.264 56.287 -0.352 0.000 0.997 276 K CB 0.696 33.086 32.500 -0.183 0.000 1.328 276 K HN 0.255 nan 8.250 nan 0.000 0.546 277 E N 1.682 121.683 120.200 -0.333 0.000 2.218 277 E HA 0.177 4.526 4.350 -0.001 0.000 0.263 277 E C -1.531 175.215 176.600 0.244 0.000 0.879 277 E CA -0.660 55.770 56.400 0.051 0.000 0.762 277 E CB 2.148 31.842 29.700 -0.010 0.000 1.166 277 E HN 0.049 nan 8.360 nan 0.000 0.415 278 L N 2.685 124.212 121.223 0.508 0.000 2.305 278 L HA 0.337 4.676 4.340 -0.001 0.000 0.281 278 L C -0.449 176.538 176.870 0.196 0.000 1.085 278 L CA 0.349 55.444 54.840 0.426 0.000 0.813 278 L CB 1.185 43.402 42.059 0.264 0.000 1.157 278 L HN 0.343 nan 8.230 nan 0.000 0.436 279 T N 5.959 120.603 114.554 0.150 0.000 2.863 279 T HA 0.645 4.995 4.350 -0.001 0.000 0.285 279 T C -0.420 174.325 174.700 0.074 0.000 1.009 279 T CA -0.339 61.814 62.100 0.088 0.000 0.989 279 T CB 1.283 70.189 68.868 0.063 0.000 1.004 279 T HN 0.394 nan 8.240 nan 0.000 0.455 280 I N 1.952 122.557 120.570 0.059 0.000 2.447 280 I HA 0.289 4.458 4.170 -0.001 0.000 0.287 280 I C -0.570 175.576 176.117 0.049 0.000 1.023 280 I CA -0.851 60.482 61.300 0.055 0.000 1.083 280 I CB 1.937 39.972 38.000 0.058 0.000 1.245 280 I HN 0.529 nan 8.210 nan 0.000 0.434 281 D N 6.168 126.594 120.400 0.043 0.000 2.453 281 D HA 0.106 4.746 4.640 -0.001 0.000 0.223 281 D C 0.746 177.070 176.300 0.039 0.000 1.183 281 D CA 0.101 54.121 54.000 0.034 0.000 0.933 281 D CB 0.469 41.284 40.800 0.025 0.000 1.038 281 D HN 0.431 nan 8.370 nan 0.000 0.513 282 N N 2.481 121.211 118.700 0.049 0.000 2.512 282 N HA -0.061 4.679 4.740 -0.001 0.000 0.183 282 N C 1.356 176.883 175.510 0.029 0.000 1.073 282 N CA 0.290 53.377 53.050 0.062 0.000 0.911 282 N CB 0.405 38.948 38.487 0.094 0.000 0.964 282 N HN 0.397 nan 8.380 nan 0.000 0.447 283 R N 0.788 121.297 120.500 0.016 0.000 2.148 283 R HA 0.023 4.362 4.340 -0.001 0.000 0.223 283 R C 1.225 177.521 176.300 -0.007 0.000 1.088 283 R CA 0.698 56.798 56.100 -0.001 0.000 0.985 283 R CB 0.179 30.478 30.300 -0.002 0.000 0.880 283 R HN 0.189 nan 8.270 nan 0.000 0.451 284 E N -0.021 120.180 120.200 0.002 0.000 2.400 284 E HA -0.033 4.317 4.350 -0.001 0.000 0.195 284 E C 0.490 177.088 176.600 -0.004 0.000 1.012 284 E CA 0.051 56.450 56.400 -0.002 0.000 0.875 284 E CB -0.021 29.682 29.700 0.005 0.000 0.859 284 E HN 0.123 nan 8.360 nan 0.000 0.498 285 C N 1.907 121.210 119.300 0.005 0.000 2.637 285 C HA 0.149 4.609 4.460 -0.001 0.000 0.418 285 C C 1.810 176.775 174.990 -0.042 0.000 1.319 285 C CA -0.295 58.727 59.018 0.007 0.000 1.949 285 C CB -0.142 27.631 27.740 0.055 0.000 2.639 285 C HN 0.223 nan 8.230 nan 0.000 0.594 286 V N 3.401 123.284 119.914 -0.052 0.000 3.376 286 V HA 0.432 4.551 4.120 -0.001 0.000 0.313 286 V C 0.879 176.883 176.094 -0.149 0.000 1.393 286 V CA 0.027 62.270 62.300 -0.095 0.000 1.125 286 V CB -1.263 30.522 31.823 -0.062 0.000 1.037 286 V HN 1.058 nan 8.190 nan 0.000 0.440 287 R N -0.476 119.933 120.500 -0.151 0.000 3.422 287 R HA -0.220 4.120 4.340 -0.001 0.000 0.267 287 R C 1.338 177.581 176.300 -0.095 0.000 1.074 287 R CA 0.745 56.700 56.100 -0.243 0.000 0.718 287 R CB -2.762 27.029 30.300 -0.848 0.000 1.157 287 R HN 0.937 nan 8.270 nan 0.000 0.440 288 C N -1.717 117.578 119.300 -0.009 0.000 2.448 288 C HA 0.093 4.553 4.460 -0.001 0.000 0.280 288 C C 1.751 176.775 174.990 0.057 0.000 1.398 288 C CA 0.698 59.726 59.018 0.016 0.000 1.774 288 C CB 0.081 27.832 27.740 0.020 0.000 1.888 288 C HN 0.751 nan 8.230 nan 0.000 0.519 289 M N -0.997 118.656 119.600 0.088 0.000 3.011 289 M HA -0.221 4.259 4.480 -0.001 0.000 0.211 289 M C 1.009 177.296 176.300 -0.022 0.000 0.583 289 M CA 1.697 57.018 55.300 0.035 0.000 0.808 289 M CB -2.576 30.022 32.600 -0.004 0.000 2.882 289 M HN 0.730 nan 8.290 nan 0.000 0.294 290 H N 0.928 119.972 119.070 -0.044 0.000 2.325 290 H HA -0.205 4.350 4.556 -0.001 0.000 0.293 290 H C 2.213 177.492 175.328 -0.082 0.000 1.106 290 H CA 3.636 59.654 56.048 -0.051 0.000 1.247 290 H CB -0.163 29.579 29.762 -0.033 0.000 1.359 290 H HN 0.789 nan 8.280 nan 0.000 0.488 291 C N -0.791 118.434 119.300 -0.125 0.000 2.446 291 C HA 0.023 4.482 4.460 -0.001 0.000 0.277 291 C C 2.766 177.598 174.990 -0.264 0.000 1.275 291 C CA 0.559 59.448 59.018 -0.215 0.000 1.727 291 C CB -1.226 26.460 27.740 -0.089 0.000 2.010 291 C HN 0.592 nan 8.230 nan 0.000 0.486 292 I N 2.505 122.936 120.570 -0.233 0.000 2.179 292 I HA -0.174 3.995 4.170 -0.001 0.000 0.242 292 I C 2.417 178.354 176.117 -0.301 0.000 1.088 292 I CA 1.781 62.899 61.300 -0.303 0.000 1.357 292 I CB -0.618 37.118 38.000 -0.440 0.000 1.051 292 I HN 0.351 nan 8.210 nan 0.000 0.409 293 N N 1.019 119.533 118.700 -0.311 0.000 2.094 293 N HA -0.192 4.547 4.740 -0.001 0.000 0.191 293 N C 1.720 177.165 175.510 -0.109 0.000 1.023 293 N CA 1.209 54.192 53.050 -0.111 0.000 0.857 293 N CB -0.353 38.099 38.487 -0.060 0.000 1.013 293 N HN 0.283 nan 8.380 nan 0.000 0.426 294 K N 0.164 120.378 120.400 -0.310 0.000 2.211 294 K HA 0.095 4.414 4.320 -0.001 0.000 0.203 294 K C 0.622 176.996 176.600 -0.378 0.000 1.050 294 K CA 0.663 56.742 56.287 -0.347 0.000 0.945 294 K CB 0.128 32.319 32.500 -0.515 0.000 0.732 294 K HN 0.310 nan 8.250 nan 0.000 0.451 295 M N 0.947 120.315 119.600 -0.387 0.000 3.287 295 M HA 0.120 4.599 4.480 -0.001 0.000 0.336 295 M C -2.028 174.214 176.300 -0.096 0.000 1.573 295 M CA -1.077 53.873 55.300 -0.583 0.000 0.609 295 M CB 1.832 33.903 32.600 -0.882 0.000 1.421 295 M HN -0.217 nan 8.290 nan 0.000 0.476 296 P HA -0.127 nan 4.420 nan 0.000 0.222 296 P C 0.637 178.072 177.300 0.225 0.000 1.147 296 P CA 1.292 64.547 63.100 0.259 0.000 0.790 296 P CB 0.108 32.007 31.700 0.332 0.000 0.780 297 K N -0.727 119.854 120.400 0.300 0.000 2.432 297 K HA 0.148 4.467 4.320 -0.001 0.000 0.196 297 K C 1.867 178.587 176.600 0.200 0.000 1.038 297 K CA 0.863 57.281 56.287 0.219 0.000 0.986 297 K CB 0.020 32.615 32.500 0.159 0.000 0.782 297 K HN 0.097 nan 8.250 nan 0.000 0.485 298 A N -0.033 122.926 122.820 0.232 0.000 2.026 298 A HA 0.210 4.529 4.320 -0.001 0.000 0.198 298 A C 0.039 177.643 177.584 0.034 0.000 1.390 298 A CA 0.055 52.178 52.037 0.143 0.000 0.915 298 A CB 0.569 19.684 19.000 0.192 0.000 0.974 298 A HN 0.040 nan 8.150 nan 0.000 0.477 299 L N 0.946 122.165 121.223 -0.007 0.000 2.341 299 L HA 0.527 4.866 4.340 -0.001 0.000 0.278 299 L C -0.489 176.332 176.870 -0.081 0.000 1.005 299 L CA -0.147 54.652 54.840 -0.069 0.000 0.818 299 L CB 1.724 43.710 42.059 -0.122 0.000 1.259 299 L HN 0.171 nan 8.230 nan 0.000 0.418 300 K N 3.565 123.884 120.400 -0.135 0.000 2.426 300 K HA 0.607 4.926 4.320 -0.001 0.000 0.251 300 K C -2.592 173.762 176.600 -0.410 0.000 0.941 300 K CA -1.913 54.265 56.287 -0.182 0.000 0.808 300 K CB 1.912 34.346 32.500 -0.108 0.000 1.265 300 K HN 0.226 nan 8.250 nan 0.000 0.432 301 P HA -0.094 nan 4.420 nan 0.000 0.267 301 P C -0.010 176.749 177.300 -0.901 0.000 1.201 301 P CA 0.199 62.560 63.100 -1.231 0.000 0.775 301 P CB 0.423 31.649 31.700 -0.790 0.000 0.854 302 G N 1.287 109.316 108.800 -1.285 0.000 2.683 302 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.260 302 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.260 302 G C 0.463 175.276 174.900 -0.144 0.000 1.238 302 G CA -0.212 44.609 45.100 -0.464 0.000 0.934 302 G HN 0.375 nan 8.290 nan 0.000 0.534 303 D N -0.574 119.819 120.400 -0.013 0.000 2.271 303 D HA 0.008 4.648 4.640 -0.001 0.000 0.206 303 D C 0.763 177.128 176.300 0.108 0.000 0.967 303 D CA 0.680 54.702 54.000 0.038 0.000 0.867 303 D CB 0.274 41.089 40.800 0.025 0.000 0.960 303 D HN 0.513 nan 8.370 nan 0.000 0.509 304 E N 1.508 121.796 120.200 0.148 0.000 1.936 304 E HA 0.253 4.602 4.350 -0.001 0.000 0.267 304 E C -0.085 176.711 176.600 0.326 0.000 1.076 304 E CA -0.085 56.419 56.400 0.174 0.000 0.870 304 E CB 0.855 30.598 29.700 0.073 0.000 1.093 304 E HN 0.040 nan 8.360 nan 0.000 0.411 305 R N 1.273 121.995 120.500 0.369 0.000 2.787 305 R HA 0.783 5.122 4.340 -0.001 0.000 0.271 305 R C 0.241 176.783 176.300 0.403 0.000 0.993 305 R CA -0.733 55.633 56.100 0.443 0.000 0.993 305 R CB 2.014 32.500 30.300 0.310 0.000 1.155 305 R HN 0.526 nan 8.270 nan 0.000 0.486 306 G N -0.366 108.557 108.800 0.205 0.000 2.435 306 G HA2 0.519 4.479 3.960 -0.001 0.000 0.228 306 G HA3 0.519 4.479 3.960 -0.001 0.000 0.228 306 G C -1.955 172.767 174.900 -0.296 0.000 1.198 306 G CA -0.047 44.868 45.100 -0.309 0.000 0.948 306 G HN 0.699 nan 8.290 nan 0.000 0.487 307 A N -0.923 121.544 122.820 -0.588 0.000 2.515 307 A HA 0.829 5.149 4.320 -0.001 0.000 0.298 307 A C -0.401 176.981 177.584 -0.338 0.000 1.059 307 A CA -0.196 51.640 52.037 -0.335 0.000 0.698 307 A CB 1.533 20.303 19.000 -0.384 0.000 1.289 307 A HN 1.004 nan 8.150 nan 0.000 0.404 308 T N 1.919 116.372 114.554 -0.170 0.000 2.845 308 T HA 0.516 4.865 4.350 -0.001 0.000 0.288 308 T C -0.071 174.504 174.700 -0.209 0.000 0.980 308 T CA 0.303 62.316 62.100 -0.144 0.000 1.071 308 T CB 0.177 68.997 68.868 -0.081 0.000 0.941 308 T HN 0.391 nan 8.240 nan 0.000 0.487 309 I N 3.618 124.029 120.570 -0.266 0.000 2.336 309 I HA 0.313 4.483 4.170 -0.001 0.000 0.292 309 I C -0.801 175.083 176.117 -0.387 0.000 0.991 309 I CA -0.836 60.212 61.300 -0.419 0.000 1.227 309 I CB 1.224 38.860 38.000 -0.606 0.000 1.366 309 I HN 0.223 nan 8.210 nan 0.000 0.466 310 L N 7.390 128.367 121.223 -0.410 0.000 2.296 310 L HA 0.502 4.841 4.340 -0.001 0.000 0.286 310 L C -0.449 176.108 176.870 -0.522 0.000 1.023 310 L CA -0.279 54.335 54.840 -0.376 0.000 0.812 310 L CB 1.405 43.322 42.059 -0.236 0.000 1.223 310 L HN 0.424 nan 8.230 nan 0.000 0.421 311 I N 2.166 122.318 120.570 -0.698 0.000 2.493 311 I HA 0.689 4.859 4.170 -0.001 0.000 0.298 311 I C 0.861 176.317 176.117 -1.102 0.000 0.998 311 I CA 0.636 61.427 61.300 -0.847 0.000 1.137 311 I CB 1.661 39.126 38.000 -0.892 0.000 1.310 311 I HN 0.698 nan 8.210 nan 0.000 0.445 312 G N 4.017 112.343 108.800 -0.789 0.000 2.232 312 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.226 312 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.226 312 G C 0.722 175.385 174.900 -0.394 0.000 0.996 312 G CA -0.246 44.449 45.100 -0.676 0.000 0.626 312 G HN 1.187 nan 8.290 nan 0.000 0.509 313 G N 1.117 109.725 108.800 -0.320 0.000 2.138 313 G HA2 0.465 4.424 3.960 -0.001 0.000 0.244 313 G HA3 0.465 4.424 3.960 -0.001 0.000 0.244 313 G C 0.200 174.975 174.900 -0.210 0.000 1.166 313 G CA 1.325 46.307 45.100 -0.197 0.000 0.902 313 G HN 1.502 nan 8.290 nan 0.000 0.460 314 K N 0.739 121.051 120.400 -0.147 0.000 2.625 314 K HA 0.692 5.012 4.320 -0.001 0.000 0.284 314 K C -0.247 176.298 176.600 -0.093 0.000 0.984 314 K CA -0.803 55.399 56.287 -0.142 0.000 0.865 314 K CB 0.791 33.188 32.500 -0.173 0.000 1.468 314 K HN 0.718 nan 8.250 nan 0.000 0.407 315 A N 1.203 123.972 122.820 -0.085 0.000 2.366 315 A HA 0.317 4.637 4.320 -0.001 0.000 0.250 315 A C -1.668 175.857 177.584 -0.098 0.000 1.099 315 A CA -1.039 50.947 52.037 -0.085 0.000 0.794 315 A CB -0.608 18.350 19.000 -0.069 0.000 1.056 315 A HN 0.681 nan 8.150 nan 0.000 0.499 316 P HA -0.076 nan 4.420 nan 0.000 0.216 316 P C 0.020 177.242 177.300 -0.130 0.000 1.150 316 P CA 0.803 63.766 63.100 -0.228 0.000 0.837 316 P CB -0.074 31.347 31.700 -0.465 0.000 0.786 317 F N -0.984 118.999 119.950 0.056 0.000 2.539 317 F HA -0.047 4.480 4.527 -0.001 0.000 0.340 317 F C 2.067 177.918 175.800 0.085 0.000 1.185 317 F CA -0.308 57.737 58.000 0.074 0.000 1.333 317 F CB -0.776 38.273 39.000 0.081 0.000 1.152 317 F HN -0.241 nan 8.300 nan 0.000 0.602 318 V N 0.131 120.280 119.914 0.392 0.000 0.680 318 V HA -0.476 3.644 4.120 -0.001 0.000 0.092 318 V C 1.456 177.692 176.094 0.237 0.000 0.956 318 V CA 2.196 64.653 62.300 0.261 0.000 3.134 318 V CB -1.380 30.539 31.823 0.159 0.000 0.291 318 V HN 0.875 nan 8.190 nan 0.000 0.251 319 E N 2.016 122.344 120.200 0.214 0.000 2.463 319 E HA 0.447 4.796 4.350 -0.001 0.000 0.193 319 E C 0.618 177.412 176.600 0.324 0.000 1.041 319 E CA 0.645 57.212 56.400 0.279 0.000 0.879 319 E CB 0.733 30.668 29.700 0.391 0.000 0.997 319 E HN 1.149 nan 8.360 nan 0.000 0.478 320 G N 1.017 109.942 108.800 0.209 0.000 2.528 320 G HA2 0.132 4.092 3.960 -0.001 0.000 0.681 320 G HA3 0.132 4.092 3.960 -0.001 0.000 0.681 320 G C -0.651 174.322 174.900 0.121 0.000 1.340 320 G CA -0.699 44.503 45.100 0.170 0.000 0.855 320 G HN 0.214 nan 8.290 nan 0.000 0.649 321 A N -0.077 122.774 122.820 0.051 0.000 2.498 321 A HA 0.643 4.963 4.320 -0.001 0.000 0.239 321 A C 0.510 178.148 177.584 0.091 0.000 1.068 321 A CA 0.477 52.526 52.037 0.021 0.000 0.766 321 A CB 0.680 19.671 19.000 -0.015 0.000 1.003 321 A HN 1.919 nan 8.150 nan 0.000 0.497 322 V N 3.902 123.847 119.914 0.052 0.000 2.577 322 V HA 0.327 4.447 4.120 -0.001 0.000 0.303 322 V C -0.171 175.962 176.094 0.065 0.000 1.042 322 V CA -0.256 62.111 62.300 0.113 0.000 0.872 322 V CB 1.562 33.431 31.823 0.077 0.000 0.998 322 V HN 0.757 nan 8.190 nan 0.000 0.423 323 I N 3.346 123.978 120.570 0.103 0.000 2.396 323 I HA 0.488 4.658 4.170 -0.001 0.000 0.292 323 I C 1.210 177.405 176.117 0.129 0.000 0.999 323 I CA -0.030 61.312 61.300 0.070 0.000 1.310 323 I CB 1.344 39.380 38.000 0.060 0.000 1.404 323 I HN 0.748 nan 8.210 nan 0.000 0.496 324 G N 4.789 113.602 108.800 0.023 0.000 2.527 324 G HA2 0.241 4.201 3.960 -0.001 0.000 0.248 324 G HA3 0.241 4.201 3.960 -0.001 0.000 0.248 324 G C -1.075 173.870 174.900 0.077 0.000 1.231 324 G CA -0.376 44.690 45.100 -0.058 0.000 0.838 324 G HN 0.795 nan 8.290 nan 0.000 0.570 325 W N 0.395 121.651 121.300 -0.073 0.000 2.736 325 W HA 0.622 5.282 4.660 -0.001 0.000 0.355 325 W C -0.642 175.839 176.519 -0.063 0.000 1.102 325 W CA -1.555 55.763 57.345 -0.046 0.000 1.164 325 W CB 0.821 30.279 29.460 -0.004 0.000 1.422 325 W HN 0.372 nan 8.180 nan 0.000 0.572 326 V N 3.473 123.475 119.914 0.147 0.000 2.458 326 V HA 0.196 4.316 4.120 -0.001 0.000 0.287 326 V C 0.857 176.961 176.094 0.016 0.000 1.009 326 V CA 1.089 63.403 62.300 0.023 0.000 1.091 326 V CB -0.108 31.749 31.823 0.057 0.000 0.960 326 V HN 0.919 nan 8.190 nan 0.000 0.476 327 A N 5.167 127.926 122.820 -0.103 0.000 1.963 327 A HA 0.409 4.728 4.320 -0.001 0.000 0.207 327 A C 0.632 178.214 177.584 -0.003 0.000 1.243 327 A CA 0.375 52.419 52.037 0.012 0.000 0.728 327 A CB 0.523 19.516 19.000 -0.011 0.000 0.895 327 A HN 0.625 nan 8.150 nan 0.000 0.467 328 V N 0.551 120.416 119.914 -0.082 0.000 2.462 328 V HA 0.264 4.384 4.120 -0.001 0.000 0.288 328 V C -2.225 173.835 176.094 -0.057 0.000 1.020 328 V CA -1.000 61.255 62.300 -0.075 0.000 0.857 328 V CB 1.567 33.317 31.823 -0.122 0.000 1.013 328 V HN 0.121 nan 8.190 nan 0.000 0.431 329 P HA -0.106 nan 4.420 nan 0.000 0.216 329 P C -0.094 177.272 177.300 0.109 0.000 1.153 329 P CA 1.570 64.689 63.100 0.032 0.000 0.858 329 P CB 0.223 31.948 31.700 0.041 0.000 0.789 330 F N -1.829 118.078 119.950 -0.072 0.000 2.615 330 F HA 0.542 5.068 4.527 -0.000 0.000 0.312 330 F C -1.637 174.127 175.800 -0.059 0.000 1.119 330 F CA -1.064 56.898 58.000 -0.064 0.000 0.979 330 F CB 1.641 40.612 39.000 -0.048 0.000 1.266 330 F HN -0.409 nan 8.300 nan 0.000 0.444 331 V N 4.804 124.365 119.914 -0.587 0.000 2.841 331 V HA 0.517 4.636 4.120 -0.001 0.000 0.310 331 V C -1.077 174.627 176.094 -0.652 0.000 1.090 331 V CA -0.480 61.587 62.300 -0.388 0.000 0.930 331 V CB 2.191 33.871 31.823 -0.239 0.000 1.014 331 V HN 0.805 nan 8.190 nan 0.000 0.425 332 E N 3.138 123.175 120.200 -0.271 0.000 2.398 332 E HA 0.367 4.717 4.350 -0.001 0.000 0.263 332 E C -0.645 175.870 176.600 -0.142 0.000 1.046 332 E CA 0.061 56.369 56.400 -0.153 0.000 0.908 332 E CB 1.181 30.899 29.700 0.030 0.000 0.963 332 E HN 0.469 nan 8.360 nan 0.000 0.431 333 V N 3.150 123.010 119.914 -0.091 0.000 2.266 333 V HA 0.238 4.357 4.120 -0.001 0.000 0.266 333 V C -0.390 175.823 176.094 0.198 0.000 1.036 333 V CA -0.398 61.902 62.300 0.000 0.000 0.828 333 V CB 0.132 31.789 31.823 -0.276 0.000 1.081 333 V HN 0.566 nan 8.190 nan 0.000 0.449 334 E N 2.321 122.612 120.200 0.152 0.000 2.234 334 E HA 0.346 4.696 4.350 -0.001 0.000 0.266 334 E C -0.506 175.834 176.600 -0.434 0.000 0.877 334 E CA -0.946 55.442 56.400 -0.019 0.000 0.758 334 E CB 2.558 32.244 29.700 -0.023 0.000 1.170 334 E HN 0.483 nan 8.360 nan 0.000 0.415 335 K N 3.748 123.692 120.400 -0.759 0.000 2.530 335 K HA -0.009 4.310 4.320 -0.001 0.000 0.280 335 K C -1.691 174.603 176.600 -0.511 0.000 1.004 335 K CA -0.439 55.212 56.287 -1.059 0.000 1.071 335 K CB 0.452 32.644 32.500 -0.514 0.000 0.876 335 K HN 0.192 nan 8.250 nan 0.000 0.487 336 P HA 0.086 nan 4.420 nan 0.000 0.248 336 P C -1.178 175.933 177.300 -0.315 0.000 1.708 336 P CA -0.300 62.531 63.100 -0.448 0.000 1.062 336 P CB -0.147 31.448 31.700 -0.175 0.000 1.562 337 Y N -1.100 119.188 120.300 -0.019 0.000 3.589 337 Y HA -0.247 4.302 4.550 -0.001 0.000 0.218 337 Y C 1.180 177.062 175.900 -0.029 0.000 1.234 337 Y CA 0.147 58.229 58.100 -0.030 0.000 1.576 337 Y CB -3.028 35.417 38.460 -0.025 0.000 1.487 337 Y HN 0.089 nan 8.280 nan 0.000 0.616 338 D N 0.691 121.113 120.400 0.036 0.000 2.149 338 D HA -0.175 4.464 4.640 -0.001 0.000 0.198 338 D C 1.931 178.243 176.300 0.019 0.000 0.990 338 D CA 1.636 55.648 54.000 0.020 0.000 0.839 338 D CB -0.037 40.757 40.800 -0.010 0.000 0.948 338 D HN 0.746 nan 8.370 nan 0.000 0.460 339 E N -0.230 119.979 120.200 0.015 0.000 2.106 339 E HA -0.096 4.254 4.350 -0.001 0.000 0.192 339 E C 2.194 178.788 176.600 -0.009 0.000 0.984 339 E CA 0.419 56.816 56.400 -0.006 0.000 0.806 339 E CB 0.067 29.760 29.700 -0.013 0.000 0.750 339 E HN 0.274 nan 8.360 nan 0.000 0.458 340 I N 0.486 121.068 120.570 0.020 0.000 2.333 340 I HA -0.216 3.953 4.170 -0.001 0.000 0.246 340 I C 2.215 178.306 176.117 -0.043 0.000 1.106 340 I CA 0.912 62.224 61.300 0.019 0.000 1.411 340 I CB -0.055 37.964 38.000 0.033 0.000 1.082 340 I HN -0.034 nan 8.210 nan 0.000 0.420 341 K N 0.624 121.030 120.400 0.011 0.000 2.097 341 K HA -0.179 4.140 4.320 -0.001 0.000 0.206 341 K C 1.994 178.562 176.600 -0.054 0.000 1.049 341 K CA 1.247 57.554 56.287 0.034 0.000 0.933 341 K CB -0.072 32.507 32.500 0.131 0.000 0.717 341 K HN 0.295 nan 8.250 nan 0.000 0.442 342 E N 0.777 120.946 120.200 -0.050 0.000 2.031 342 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 342 E C 1.997 178.506 176.600 -0.151 0.000 0.994 342 E CA 1.178 57.533 56.400 -0.075 0.000 0.800 342 E CB -0.068 29.600 29.700 -0.054 0.000 0.752 342 E HN 0.224 nan 8.360 nan 0.000 0.447 343 I N 0.970 121.446 120.570 -0.156 0.000 2.127 343 I HA -0.335 3.834 4.170 -0.001 0.000 0.241 343 I C 2.398 178.296 176.117 -0.365 0.000 1.075 343 I CA 1.078 62.269 61.300 -0.182 0.000 1.334 343 I CB -0.285 37.692 38.000 -0.038 0.000 1.040 343 I HN 0.149 nan 8.210 nan 0.000 0.405 344 L N 0.261 121.114 121.223 -0.617 0.000 1.990 344 L HA -0.274 4.066 4.340 -0.001 0.000 0.213 344 L C 2.559 178.678 176.870 -1.252 0.000 1.072 344 L CA 1.757 55.811 54.840 -1.310 0.000 0.755 344 L CB -0.638 40.460 42.059 -1.603 0.000 0.889 344 L HN 0.274 nan 8.230 nan 0.000 0.432 345 E N -0.313 119.510 120.200 -0.628 0.000 2.106 345 E HA -0.193 4.156 4.350 -0.001 0.000 0.192 345 E C 2.268 178.801 176.600 -0.112 0.000 0.984 345 E CA 1.004 57.281 56.400 -0.205 0.000 0.806 345 E CB -0.164 29.549 29.700 0.021 0.000 0.750 345 E HN 0.508 nan 8.360 nan 0.000 0.458 346 A N 1.274 123.996 122.820 -0.163 0.000 1.877 346 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 346 A C 2.186 179.755 177.584 -0.025 0.000 1.186 346 A CA 1.146 53.129 52.037 -0.090 0.000 0.620 346 A CB -0.627 18.285 19.000 -0.148 0.000 0.822 346 A HN 0.143 nan 8.150 nan 0.000 0.443 347 I N -1.772 118.720 120.570 -0.130 0.000 2.163 347 I HA -0.306 3.863 4.170 -0.001 0.000 0.243 347 I C 2.576 178.790 176.117 0.163 0.000 1.085 347 I CA 1.282 62.611 61.300 0.048 0.000 1.347 347 I CB -0.385 37.535 38.000 -0.134 0.000 1.044 347 I HN 0.500 nan 8.210 nan 0.000 0.408 348 W N 1.405 122.591 121.300 -0.191 0.000 2.354 348 W HA -0.184 4.476 4.660 -0.001 0.000 0.315 348 W C 2.462 178.940 176.519 -0.069 0.000 1.206 348 W CA 0.802 57.960 57.345 -0.311 0.000 1.290 348 W CB -1.467 27.669 29.460 -0.539 0.000 1.152 348 W HN 0.215 nan 8.180 nan 0.000 0.489 349 D N -0.991 119.560 120.400 0.252 0.000 2.126 349 D HA -0.232 4.407 4.640 -0.001 0.000 0.190 349 D C 1.773 178.221 176.300 0.247 0.000 1.001 349 D CA 1.822 55.950 54.000 0.213 0.000 0.841 349 D CB -1.168 39.737 40.800 0.175 0.000 0.949 349 D HN 0.237 nan 8.370 nan 0.000 0.446 350 W N 0.383 121.741 121.300 0.097 0.000 2.358 350 W HA -0.186 4.474 4.660 -0.001 0.000 0.303 350 W C 2.170 178.800 176.519 0.186 0.000 1.208 350 W CA 1.029 58.443 57.345 0.115 0.000 1.274 350 W CB -0.729 28.794 29.460 0.106 0.000 1.138 350 W HN 0.124 nan 8.180 nan 0.000 0.515 351 W N 1.701 122.935 121.300 -0.110 0.000 2.409 351 W HA -0.113 4.547 4.660 -0.001 0.000 0.299 351 W C 2.058 178.452 176.519 -0.207 0.000 1.203 351 W CA 2.151 59.307 57.345 -0.315 0.000 1.298 351 W CB -1.049 28.304 29.460 -0.179 0.000 1.127 351 W HN -0.059 nan 8.180 nan 0.000 0.528 352 D N 0.023 120.316 120.400 -0.177 0.000 2.182 352 D HA -0.257 4.382 4.640 -0.001 0.000 0.201 352 D C 1.877 178.101 176.300 -0.126 0.000 0.986 352 D CA 1.846 55.719 54.000 -0.212 0.000 0.847 352 D CB -0.119 40.668 40.800 -0.022 0.000 0.942 352 D HN 0.263 nan 8.370 nan 0.000 0.467 353 E N -0.283 119.878 120.200 -0.065 0.000 2.122 353 E HA -0.053 4.297 4.350 -0.001 0.000 0.190 353 E C 1.516 178.067 176.600 -0.081 0.000 0.977 353 E CA 1.028 57.408 56.400 -0.033 0.000 0.820 353 E CB 0.127 29.856 29.700 0.047 0.000 0.770 353 E HN 0.179 nan 8.360 nan 0.000 0.462 354 E N -0.237 119.858 120.200 -0.175 0.000 2.372 354 E HA 0.184 4.534 4.350 -0.001 0.000 0.201 354 E C 0.667 177.161 176.600 -0.177 0.000 0.938 354 E CA 0.553 56.838 56.400 -0.191 0.000 0.944 354 E CB 0.019 29.522 29.700 -0.329 0.000 0.937 354 E HN 0.181 nan 8.360 nan 0.000 0.495 355 G N 2.074 110.744 108.800 -0.217 0.000 2.414 355 G HA2 0.035 3.994 3.960 -0.001 0.000 0.236 355 G HA3 0.035 3.994 3.960 -0.001 0.000 0.236 355 G C 0.011 174.845 174.900 -0.109 0.000 1.293 355 G CA -0.101 44.906 45.100 -0.155 0.000 0.869 355 G HN -0.058 nan 8.290 nan 0.000 0.556 356 K N 0.398 120.775 120.400 -0.039 0.000 2.107 356 K HA 0.224 4.544 4.320 -0.001 0.000 0.251 356 K C 0.014 176.614 176.600 -0.000 0.000 1.012 356 K CA -0.636 55.651 56.287 0.000 0.000 0.920 356 K CB 0.911 33.427 32.500 0.026 0.000 1.033 356 K HN 0.398 nan 8.250 nan 0.000 0.478 357 F N 2.221 122.108 119.950 -0.105 0.000 2.569 357 F HA -0.098 4.429 4.527 -0.001 0.000 0.395 357 F C 0.600 176.293 175.800 -0.178 0.000 1.028 357 F CA 0.765 58.685 58.000 -0.133 0.000 1.158 357 F CB -0.135 38.797 39.000 -0.113 0.000 1.023 357 F HN 0.592 nan 8.300 nan 0.000 0.547 358 R N 2.468 122.463 120.500 -0.841 0.000 3.776 358 R HA -0.244 4.095 4.340 -0.001 0.000 0.312 358 R C -0.241 175.773 176.300 -0.476 0.000 1.181 358 R CA 1.039 56.491 56.100 -1.081 0.000 0.836 358 R CB -1.599 27.917 30.300 -1.308 0.000 1.324 358 R HN 0.802 nan 8.270 nan 0.000 0.501 359 E N 1.527 121.682 120.200 -0.075 0.000 2.130 359 E HA 0.138 4.488 4.350 -0.001 0.000 0.284 359 E C -0.041 176.823 176.600 0.440 0.000 1.018 359 E CA -0.669 55.820 56.400 0.148 0.000 0.817 359 E CB 0.627 30.395 29.700 0.113 0.000 1.078 359 E HN 0.016 nan 8.360 nan 0.000 0.396 360 R N 3.289 123.999 120.500 0.351 0.000 2.679 360 R HA 0.042 4.382 4.340 -0.001 0.000 0.269 360 R C 1.262 177.511 176.300 -0.084 0.000 1.076 360 R CA -0.209 56.006 56.100 0.192 0.000 1.160 360 R CB 0.259 30.563 30.300 0.006 0.000 1.054 360 R HN 0.697 nan 8.270 nan 0.000 0.507 361 I N 2.001 122.283 120.570 -0.480 0.000 2.194 361 I HA -0.195 3.975 4.170 -0.001 0.000 0.246 361 I C 2.024 177.912 176.117 -0.382 0.000 1.093 361 I CA 2.067 63.007 61.300 -0.599 0.000 1.355 361 I CB -0.815 36.795 38.000 -0.649 0.000 1.046 361 I HN 0.848 nan 8.210 nan 0.000 0.413 362 G N -0.569 107.970 108.800 -0.436 0.000 2.440 362 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.218 362 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.218 362 G C 1.583 176.152 174.900 -0.553 0.000 1.154 362 G CA 0.928 45.737 45.100 -0.485 0.000 0.767 362 G HN 0.518 nan 8.290 nan 0.000 0.552 363 E N -0.463 119.501 120.200 -0.393 0.000 2.107 363 E HA -0.034 4.316 4.350 -0.001 0.000 0.191 363 E C 2.356 178.957 176.600 0.002 0.000 0.982 363 E CA 0.477 56.757 56.400 -0.201 0.000 0.809 363 E CB -0.143 29.527 29.700 -0.050 0.000 0.756 363 E HN 0.332 nan 8.360 nan 0.000 0.459 364 L N 1.179 122.389 121.223 -0.021 0.000 2.046 364 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 364 L C 1.974 178.927 176.870 0.137 0.000 1.077 364 L CA 1.559 56.404 54.840 0.009 0.000 0.747 364 L CB -0.242 41.742 42.059 -0.126 0.000 0.896 364 L HN 0.112 nan 8.230 nan 0.000 0.432 365 I N -1.948 118.719 120.570 0.163 0.000 2.226 365 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 365 I C 2.101 178.449 176.117 0.387 0.000 1.100 365 I CA 1.133 62.624 61.300 0.318 0.000 1.374 365 I CB -0.558 37.538 38.000 0.159 0.000 1.057 365 I HN 0.380 nan 8.210 nan 0.000 0.413 366 W N 1.130 122.511 121.300 0.134 0.000 2.342 366 W HA -0.146 4.513 4.660 -0.001 0.000 0.297 366 W C 2.802 179.353 176.519 0.054 0.000 1.213 366 W CA 1.021 58.395 57.345 0.048 0.000 1.251 366 W CB -0.895 28.576 29.460 0.018 0.000 1.136 366 W HN 0.169 nan 8.180 nan 0.000 0.526 367 R N 0.447 121.125 120.500 0.296 0.000 2.080 367 R HA -0.069 4.270 4.340 -0.001 0.000 0.222 367 R C 2.027 178.421 176.300 0.156 0.000 1.107 367 R CA 1.102 57.314 56.100 0.188 0.000 0.980 367 R CB -0.130 30.256 30.300 0.142 0.000 0.879 367 R HN -0.193 nan 8.270 nan 0.000 0.439 368 K N -0.219 120.307 120.400 0.212 0.000 2.314 368 K HA 0.177 4.496 4.320 -0.001 0.000 0.198 368 K C 0.374 177.082 176.600 0.180 0.000 1.045 368 K CA 0.879 57.302 56.287 0.226 0.000 0.988 368 K CB 0.718 33.477 32.500 0.432 0.000 0.783 368 K HN 0.419 nan 8.250 nan 0.000 0.484 369 G N 1.309 110.235 108.800 0.210 0.000 2.675 369 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.686 369 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.686 369 G C 0.497 175.524 174.900 0.212 0.000 1.215 369 G CA -0.398 44.794 45.100 0.154 0.000 0.777 369 G HN -0.115 nan 8.290 nan 0.000 0.638 370 M N 0.533 120.252 119.600 0.197 0.000 2.267 370 M HA -0.060 4.420 4.480 -0.001 0.000 0.263 370 M C 2.537 178.939 176.300 0.170 0.000 1.063 370 M CA 1.700 57.153 55.300 0.255 0.000 1.090 370 M CB -0.866 31.871 32.600 0.227 0.000 1.392 370 M HN 0.737 nan 8.290 nan 0.000 0.422 371 R N 0.383 120.928 120.500 0.075 0.000 2.082 371 R HA -0.198 4.142 4.340 -0.001 0.000 0.234 371 R C 2.083 178.360 176.300 -0.038 0.000 1.136 371 R CA 2.027 58.129 56.100 0.004 0.000 0.935 371 R CB -0.280 30.003 30.300 -0.028 0.000 0.842 371 R HN 0.409 nan 8.270 nan 0.000 0.430 372 E N -0.594 119.596 120.200 -0.018 0.000 2.085 372 E HA -0.241 4.109 4.350 -0.001 0.000 0.194 372 E C 1.783 178.189 176.600 -0.322 0.000 0.994 372 E CA 1.473 57.820 56.400 -0.089 0.000 0.801 372 E CB -0.222 29.530 29.700 0.086 0.000 0.743 372 E HN 0.326 nan 8.360 nan 0.000 0.453 373 F N 0.945 120.668 119.950 -0.378 0.000 2.134 373 F HA -0.147 4.380 4.527 -0.001 0.000 0.299 373 F C 1.771 177.328 175.800 -0.405 0.000 1.097 373 F CA 1.290 58.944 58.000 -0.576 0.000 1.264 373 F CB -0.152 38.741 39.000 -0.178 0.000 1.001 373 F HN 0.003 nan 8.300 nan 0.000 0.479 374 L N -0.407 120.611 121.223 -0.342 0.000 2.156 374 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 374 L C 2.200 178.851 176.870 -0.364 0.000 1.095 374 L CA 0.941 55.556 54.840 -0.374 0.000 0.770 374 L CB -0.488 41.493 42.059 -0.130 0.000 0.914 374 L HN -0.016 nan 8.230 nan 0.000 0.439 375 K N -0.412 119.798 120.400 -0.317 0.000 2.116 375 K HA -0.037 4.282 4.320 -0.001 0.000 0.203 375 K C 1.944 178.351 176.600 -0.323 0.000 1.052 375 K CA 0.654 56.785 56.287 -0.259 0.000 0.952 375 K CB -0.517 31.869 32.500 -0.190 0.000 0.729 375 K HN -0.030 nan 8.250 nan 0.000 0.446 376 V N 1.908 121.530 119.914 -0.487 0.000 2.287 376 V HA -0.219 3.901 4.120 -0.001 0.000 0.248 376 V C 1.919 177.765 176.094 -0.413 0.000 1.053 376 V CA 2.034 64.028 62.300 -0.510 0.000 1.027 376 V CB -0.565 30.734 31.823 -0.873 0.000 0.646 376 V HN 0.398 nan 8.190 nan 0.000 0.447 377 I N -1.255 119.000 120.570 -0.526 0.000 3.793 377 I HA 0.451 4.620 4.170 -0.001 0.000 0.315 377 I C 1.270 177.214 176.117 -0.288 0.000 1.275 377 I CA 0.571 61.621 61.300 -0.418 0.000 1.214 377 I CB -0.743 36.925 38.000 -0.553 0.000 1.018 377 I HN 0.300 nan 8.210 nan 0.000 0.439 378 G N 2.477 111.121 108.800 -0.260 0.000 2.371 378 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.299 378 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.299 378 G C -0.054 174.756 174.900 -0.150 0.000 1.014 378 G CA 0.104 45.099 45.100 -0.176 0.000 1.097 378 G HN 0.651 nan 8.290 nan 0.000 0.512 379 R N -0.622 119.777 120.500 -0.168 0.000 2.771 379 R HA 0.448 4.788 4.340 -0.001 0.000 0.274 379 R C -0.463 175.779 176.300 -0.098 0.000 0.987 379 R CA -1.078 54.949 56.100 -0.121 0.000 0.908 379 R CB 1.517 31.742 30.300 -0.125 0.000 1.213 379 R HN 0.231 nan 8.270 nan 0.000 0.468 380 E N 0.977 121.140 120.200 -0.062 0.000 2.319 380 E HA 0.271 4.621 4.350 -0.001 0.000 0.268 380 E C -0.301 176.283 176.600 -0.027 0.000 1.050 380 E CA -0.373 56.001 56.400 -0.044 0.000 0.878 380 E CB 1.340 31.021 29.700 -0.031 0.000 1.066 380 E HN 0.634 nan 8.360 nan 0.000 0.406 381 A N 2.289 125.099 122.820 -0.016 0.000 2.498 381 A HA 0.067 4.387 4.320 -0.001 0.000 0.239 381 A C 0.097 177.684 177.584 0.004 0.000 1.068 381 A CA 0.216 52.255 52.037 0.004 0.000 0.766 381 A CB 0.235 19.237 19.000 0.004 0.000 1.003 381 A HN 0.492 nan 8.150 nan 0.000 0.497 382 D N 1.572 121.982 120.400 0.017 0.000 2.738 382 D HA 0.201 4.840 4.640 -0.001 0.000 0.237 382 D C 0.696 177.006 176.300 0.016 0.000 1.123 382 D CA -0.476 53.531 54.000 0.012 0.000 0.856 382 D CB 2.188 42.995 40.800 0.013 0.000 1.552 382 D HN 0.230 nan 8.370 nan 0.000 0.480 383 V N 4.601 124.518 119.914 0.005 0.000 2.867 383 V HA -0.167 3.953 4.120 -0.001 0.000 0.260 383 V C 1.882 177.980 176.094 0.007 0.000 1.099 383 V CA 1.738 64.040 62.300 0.003 0.000 1.122 383 V CB -0.344 31.476 31.823 -0.006 0.000 0.708 383 V HN 0.459 nan 8.190 nan 0.000 0.490 384 R N -0.881 119.626 120.500 0.011 0.000 2.307 384 R HA 0.097 4.437 4.340 -0.001 0.000 0.199 384 R C 2.025 178.348 176.300 0.039 0.000 1.000 384 R CA 1.034 57.142 56.100 0.014 0.000 1.023 384 R CB -0.241 30.061 30.300 0.004 0.000 0.908 384 R HN 0.485 nan 8.270 nan 0.000 0.473 385 M N 0.275 119.910 119.600 0.059 0.000 2.349 385 M HA -0.003 4.477 4.480 -0.001 0.000 0.266 385 M C 0.622 176.981 176.300 0.099 0.000 1.076 385 M CA 0.602 55.971 55.300 0.115 0.000 1.126 385 M CB 0.421 33.106 32.600 0.142 0.000 1.392 385 M HN -0.034 nan 8.290 nan 0.000 0.440 386 V N -2.484 117.454 119.914 0.041 0.000 2.732 386 V HA 0.338 4.457 4.120 -0.001 0.000 0.310 386 V C 0.702 176.794 176.094 -0.003 0.000 1.053 386 V CA -0.943 61.358 62.300 0.003 0.000 0.957 386 V CB 1.854 33.665 31.823 -0.020 0.000 1.018 386 V HN 0.134 nan 8.190 nan 0.000 0.452 387 K N 1.473 121.861 120.400 -0.019 0.000 2.167 387 K HA 0.429 4.748 4.320 -0.001 0.000 0.203 387 K C 0.577 177.161 176.600 -0.027 0.000 1.052 387 K CA 1.231 57.505 56.287 -0.020 0.000 0.956 387 K CB 0.307 32.790 32.500 -0.027 0.000 0.735 387 K HN 1.061 nan 8.250 nan 0.000 0.451 388 A N 1.286 124.085 122.820 -0.035 0.000 2.594 388 A HA 0.487 4.807 4.320 -0.001 0.000 0.295 388 A C -2.761 174.799 177.584 -0.039 0.000 1.071 388 A CA -1.333 50.683 52.037 -0.035 0.000 0.685 388 A CB 1.152 20.130 19.000 -0.037 0.000 1.285 388 A HN -0.021 nan 8.150 nan 0.000 0.405 389 P HA 0.320 nan 4.420 nan 0.000 0.273 389 P C -0.451 176.822 177.300 -0.045 0.000 1.250 389 P CA -0.483 62.595 63.100 -0.037 0.000 0.793 389 P CB 0.318 31.999 31.700 -0.032 0.000 1.011 390 R N 1.259 121.731 120.500 -0.046 0.000 2.585 390 R HA 0.001 4.340 4.340 -0.001 0.000 0.275 390 R C 0.560 176.828 176.300 -0.053 0.000 1.018 390 R CA -0.025 56.045 56.100 -0.049 0.000 1.072 390 R CB -0.535 29.741 30.300 -0.041 0.000 0.953 390 R HN 0.377 nan 8.270 nan 0.000 0.419 391 N N 1.633 120.303 118.700 -0.050 0.000 2.362 391 N HA -0.085 4.655 4.740 -0.001 0.000 0.204 391 N C -1.170 174.302 175.510 -0.063 0.000 1.166 391 N CA -0.203 52.816 53.050 -0.051 0.000 0.831 391 N CB -0.298 38.164 38.487 -0.042 0.000 1.008 391 N HN 0.840 nan 8.380 nan 0.000 0.472 392 N N -1.830 116.819 118.700 -0.084 0.000 2.416 392 N HA 0.477 5.217 4.740 -0.001 0.000 0.276 392 N C -2.840 172.500 175.510 -0.284 0.000 1.261 392 N CA -1.451 51.494 53.050 -0.175 0.000 0.790 392 N CB 1.840 40.304 38.487 -0.038 0.000 1.554 392 N HN -0.262 nan 8.380 nan 0.000 0.481 393 P HA 0.239 nan 4.420 nan 0.000 0.266 393 P C -0.906 176.149 177.300 -0.409 0.000 1.381 393 P CA -0.022 62.816 63.100 -0.437 0.000 0.940 393 P CB -0.281 31.166 31.700 -0.421 0.000 1.435 394 F N 0.971 120.897 119.950 -0.040 0.000 2.659 394 F HA 0.298 4.825 4.527 -0.001 0.000 0.360 394 F C 1.059 176.781 175.800 -0.130 0.000 1.218 394 F CA -0.403 57.546 58.000 -0.085 0.000 1.317 394 F CB -0.519 38.426 39.000 -0.092 0.000 1.697 394 F HN -0.253 nan 8.300 nan 0.000 0.637 395 M N 1.094 120.694 119.600 0.001 0.000 2.264 395 M HA 0.365 4.845 4.480 -0.001 0.000 0.352 395 M C -0.612 175.589 176.300 -0.166 0.000 1.173 395 M CA -0.528 54.716 55.300 -0.094 0.000 1.075 395 M CB 1.176 33.643 32.600 -0.223 0.000 1.621 395 M HN 0.111 nan 8.290 nan 0.000 0.457 396 F N 2.153 122.023 119.950 -0.134 0.000 2.427 396 F HA 0.403 4.930 4.527 -0.001 0.000 0.352 396 F C -0.456 175.172 175.800 -0.287 0.000 1.100 396 F CA 0.151 58.108 58.000 -0.073 0.000 1.191 396 F CB 0.443 39.420 39.000 -0.037 0.000 1.128 396 F HN 0.311 nan 8.300 nan 0.000 0.533 397 F N 1.511 121.553 119.950 0.155 0.000 2.469 397 F HA 0.355 4.882 4.527 -0.001 0.000 0.332 397 F C 0.353 176.182 175.800 0.049 0.000 1.103 397 F CA -0.998 57.049 58.000 0.077 0.000 0.979 397 F CB 1.157 40.176 39.000 0.032 0.000 1.137 397 F HN 0.422 nan 8.300 nan 0.000 0.463 398 E N 2.316 122.604 120.200 0.147 0.000 2.349 398 E HA 0.134 4.483 4.350 -0.001 0.000 0.265 398 E C 0.614 177.180 176.600 -0.057 0.000 1.064 398 E CA -0.400 56.010 56.400 0.017 0.000 0.886 398 E CB 1.127 30.814 29.700 -0.023 0.000 1.036 398 E HN 0.610 nan 8.360 nan 0.000 0.413 399 K N 1.469 121.710 120.400 -0.264 0.000 2.059 399 K HA -0.213 4.107 4.320 -0.001 0.000 0.212 399 K C 1.388 177.813 176.600 -0.292 0.000 1.050 399 K CA 1.965 57.920 56.287 -0.554 0.000 0.927 399 K CB -0.102 31.608 32.500 -1.315 0.000 0.714 399 K HN 0.564 nan 8.250 nan 0.000 0.447 400 D N 0.828 121.112 120.400 -0.195 0.000 2.351 400 D HA -0.181 4.459 4.640 -0.001 0.000 0.216 400 D C 0.908 177.219 176.300 0.019 0.000 0.968 400 D CA 1.000 54.972 54.000 -0.047 0.000 0.899 400 D CB -0.159 40.622 40.800 -0.032 0.000 0.907 400 D HN 0.448 nan 8.370 nan 0.000 0.514 401 E N 0.110 120.329 120.200 0.031 0.000 2.447 401 E HA 0.157 4.506 4.350 -0.001 0.000 0.195 401 E C 0.663 177.298 176.600 0.058 0.000 1.028 401 E CA -0.144 56.301 56.400 0.074 0.000 0.876 401 E CB 0.459 30.253 29.700 0.156 0.000 0.885 401 E HN 0.306 nan 8.360 nan 0.000 0.500 402 L N 1.854 123.109 121.223 0.053 0.000 2.418 402 L HA 0.201 4.540 4.340 -0.001 0.000 0.265 402 L C 0.653 177.569 176.870 0.077 0.000 1.143 402 L CA -0.674 54.194 54.840 0.047 0.000 0.809 402 L CB 0.479 42.591 42.059 0.088 0.000 1.124 402 L HN -0.127 nan 8.230 nan 0.000 0.456 403 K N 2.698 123.128 120.400 0.050 0.000 2.350 403 K HA 0.223 4.543 4.320 -0.001 0.000 0.279 403 K C -2.177 174.480 176.600 0.095 0.000 1.027 403 K CA -1.555 54.766 56.287 0.058 0.000 0.969 403 K CB 0.450 32.964 32.500 0.023 0.000 0.954 403 K HN 0.316 nan 8.250 nan 0.000 0.474 404 P HA -0.043 nan 4.420 nan 0.000 0.261 404 P C -0.550 176.793 177.300 0.071 0.000 1.203 404 P CA 0.243 63.398 63.100 0.092 0.000 0.767 404 P CB 0.301 32.041 31.700 0.066 0.000 0.785 405 S N 1.488 117.238 115.700 0.084 0.000 2.595 405 S HA 0.621 5.090 4.470 -0.001 0.000 0.281 405 S C 1.181 175.826 174.600 0.076 0.000 1.117 405 S CA -0.269 57.980 58.200 0.081 0.000 0.873 405 S CB 1.752 65.016 63.200 0.108 0.000 1.108 405 S HN 0.302 nan 8.310 nan 0.000 0.477 406 A N 0.828 123.689 122.820 0.069 0.000 1.958 406 A HA -0.107 4.213 4.320 -0.001 0.000 0.221 406 A C 1.760 179.386 177.584 0.070 0.000 1.178 406 A CA 2.000 54.068 52.037 0.052 0.000 0.642 406 A CB -1.393 17.640 19.000 0.054 0.000 0.816 406 A HN 1.015 nan 8.150 nan 0.000 0.453 407 Y N 1.319 121.620 120.300 0.001 0.000 2.220 407 Y HA -0.181 4.368 4.550 -0.001 0.000 0.291 407 Y C 2.989 178.898 175.900 0.015 0.000 1.129 407 Y CA 2.338 60.444 58.100 0.012 0.000 1.161 407 Y CB -0.380 38.095 38.460 0.026 0.000 0.997 407 Y HN 0.489 nan 8.280 nan 0.000 0.522 408 T N -2.741 111.916 114.554 0.173 0.000 2.915 408 T HA -0.149 4.201 4.350 -0.001 0.000 0.269 408 T C 1.563 176.159 174.700 -0.173 0.000 1.071 408 T CA 1.608 63.763 62.100 0.092 0.000 1.132 408 T CB -0.242 68.751 68.868 0.209 0.000 0.878 408 T HN 0.262 nan 8.240 nan 0.000 0.479 409 E N 0.792 120.911 120.200 -0.135 0.000 2.112 409 E HA 0.005 4.354 4.350 -0.001 0.000 0.190 409 E C 2.509 178.991 176.600 -0.197 0.000 0.979 409 E CA 0.597 56.885 56.400 -0.187 0.000 0.814 409 E CB -0.069 29.563 29.700 -0.114 0.000 0.762 409 E HN 0.449 nan 8.360 nan 0.000 0.460 410 E N 0.215 120.301 120.200 -0.191 0.000 2.110 410 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 410 E C 2.097 178.543 176.600 -0.256 0.000 0.988 410 E CA 0.742 57.005 56.400 -0.229 0.000 0.804 410 E CB -0.049 29.471 29.700 -0.301 0.000 0.745 410 E HN 0.318 nan 8.360 nan 0.000 0.458 411 L N 0.555 121.608 121.223 -0.284 0.000 2.056 411 L HA -0.166 4.174 4.340 -0.001 0.000 0.207 411 L C 2.575 179.334 176.870 -0.186 0.000 1.078 411 L CA 1.101 55.830 54.840 -0.186 0.000 0.749 411 L CB -0.252 41.787 42.059 -0.032 0.000 0.901 411 L HN 0.017 nan 8.230 nan 0.000 0.433 412 K N 0.328 120.527 120.400 -0.335 0.000 2.026 412 K HA -0.159 4.161 4.320 -0.001 0.000 0.208 412 K C 1.406 177.888 176.600 -0.197 0.000 1.048 412 K CA 1.260 57.325 56.287 -0.371 0.000 0.929 412 K CB -0.014 32.172 32.500 -0.524 0.000 0.713 412 K HN 0.162 nan 8.250 nan 0.000 0.439 413 K N 0.798 121.098 120.400 -0.168 0.000 2.790 413 K HA 0.067 4.387 4.320 -0.001 0.000 0.229 413 K C 0.840 177.390 176.600 -0.084 0.000 1.040 413 K CA 0.042 56.263 56.287 -0.110 0.000 1.211 413 K CB 0.421 32.861 32.500 -0.101 0.000 1.002 413 K HN -0.011 nan 8.250 nan 0.000 0.479 414 R N -1.109 119.344 120.500 -0.078 0.000 2.531 414 R HA 0.083 4.423 4.340 -0.001 0.000 0.316 414 R C 0.804 177.093 176.300 -0.019 0.000 0.955 414 R CA 0.546 56.616 56.100 -0.050 0.000 1.120 414 R CB 1.290 31.553 30.300 -0.061 0.000 1.361 414 R HN 0.434 nan 8.270 nan 0.000 0.534 415 G N 1.966 110.758 108.800 -0.013 0.000 2.176 415 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.253 415 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.253 415 G C 0.311 175.245 174.900 0.056 0.000 0.979 415 G CA 0.814 45.925 45.100 0.018 0.000 0.641 415 G HN 0.332 nan 8.290 nan 0.000 0.530 416 M N -3.142 116.498 119.600 0.066 0.000 2.872 416 M HA 0.960 5.440 4.480 -0.001 0.000 0.290 416 M C -0.080 176.374 176.300 0.257 0.000 1.180 416 M CA -1.050 54.329 55.300 0.133 0.000 0.839 416 M CB 1.832 34.495 32.600 0.105 0.000 1.667 416 M HN 0.472 nan 8.290 nan 0.000 0.512 417 W N 0.000 121.326 121.300 0.043 0.000 2.388 417 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 417 W CA 0.000 57.379 57.345 0.056 0.000 1.226 417 W CB 0.000 29.488 29.460 0.046 0.000 1.126 417 W HN 0.000 nan 8.180 nan 0.000 0.535