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 3mm6_1_D 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 0.000 174.585 174.600 -0.026 0.000 1.055 1 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 1 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 2 E N 2.043 122.224 120.200 -0.032 0.000 2.130 2 E HA -0.095 4.257 4.350 0.002 0.000 0.196 2 E C 1.139 177.714 176.600 -0.041 0.000 0.998 2 E CA 1.949 58.327 56.400 -0.037 0.000 0.806 2 E CB -0.066 29.609 29.700 -0.042 0.000 0.738 2 E HN 0.860 nan 8.360 nan 0.000 0.459 3 T N -2.095 112.433 114.554 -0.044 0.000 3.504 3 T HA 0.261 4.612 4.350 0.002 0.000 0.286 3 T C -2.229 172.445 174.700 -0.043 0.000 1.530 3 T CA -1.478 60.588 62.100 -0.056 0.000 1.652 3 T CB 1.462 70.281 68.868 -0.081 0.000 0.895 3 T HN -0.154 nan 8.240 nan 0.000 0.674 4 P HA 0.049 nan 4.420 nan 0.000 0.221 4 P C 1.446 178.755 177.300 0.015 0.000 1.150 4 P CA 0.369 63.467 63.100 -0.004 0.000 0.800 4 P CB 0.348 32.051 31.700 0.005 0.000 0.787 5 L N -1.215 120.029 121.223 0.034 0.000 2.127 5 L HA -0.010 4.331 4.340 0.002 0.000 0.203 5 L C 2.782 179.701 176.870 0.082 0.000 1.080 5 L CA 0.825 55.726 54.840 0.103 0.000 0.768 5 L CB -0.841 41.337 42.059 0.199 0.000 0.924 5 L HN -0.141 nan 8.230 nan 0.000 0.444 6 L N -0.360 120.823 121.223 -0.066 0.000 2.141 6 L HA -0.207 4.134 4.340 0.002 0.000 0.209 6 L C 2.105 178.904 176.870 -0.118 0.000 1.094 6 L CA 0.860 55.594 54.840 -0.177 0.000 0.763 6 L CB -0.489 41.396 42.059 -0.289 0.000 0.908 6 L HN 0.249 nan 8.230 nan 0.000 0.437 7 D N -0.015 120.339 120.400 -0.077 0.000 2.182 7 D HA -0.202 4.439 4.640 0.002 0.000 0.201 7 D C 2.109 178.386 176.300 -0.039 0.000 0.986 7 D CA 0.931 54.892 54.000 -0.063 0.000 0.847 7 D CB -0.008 40.767 40.800 -0.042 0.000 0.942 7 D HN 0.260 nan 8.370 nan 0.000 0.467 8 E N -0.251 119.946 120.200 -0.004 0.000 2.267 8 E HA -0.103 4.248 4.350 0.002 0.000 0.197 8 E C 1.592 178.207 176.600 0.026 0.000 0.998 8 E CA 0.433 56.846 56.400 0.022 0.000 0.830 8 E CB 0.088 29.821 29.700 0.055 0.000 0.751 8 E HN 0.391 nan 8.360 nan 0.000 0.491 9 L N 0.036 121.261 121.223 0.004 0.000 2.653 9 L HA 0.112 4.453 4.340 0.002 0.000 0.231 9 L C 1.552 178.382 176.870 -0.065 0.000 1.153 9 L CA 0.050 54.895 54.840 0.010 0.000 0.933 9 L CB 0.167 42.250 42.059 0.040 0.000 1.175 9 L HN -0.079 nan 8.230 nan 0.000 0.473 10 E N 0.263 120.420 120.200 -0.073 0.000 2.472 10 E HA 0.052 4.404 4.350 0.002 0.000 0.196 10 E C 0.211 176.798 176.600 -0.021 0.000 1.033 10 E CA 0.029 56.387 56.400 -0.070 0.000 0.886 10 E CB 0.561 30.212 29.700 -0.083 0.000 0.944 10 E HN 0.362 nan 8.360 nan 0.000 0.492 11 K N 0.277 120.678 120.400 0.002 0.000 2.118 11 K HA 0.471 4.792 4.320 0.002 0.000 0.264 11 K C 0.054 176.682 176.600 0.047 0.000 1.000 11 K CA 0.144 56.443 56.287 0.020 0.000 0.929 11 K CB 1.496 34.009 32.500 0.022 0.000 1.021 11 K HN 0.102 nan 8.250 nan 0.000 0.463 12 G N 1.619 110.450 108.800 0.052 0.000 2.617 12 G HA2 -0.121 3.840 3.960 0.002 0.000 0.686 12 G HA3 -0.121 3.840 3.960 0.002 0.000 0.686 12 G C -1.867 173.090 174.900 0.095 0.000 1.214 12 G CA -0.942 44.207 45.100 0.081 0.000 0.796 12 G HN 0.487 nan 8.290 nan 0.000 0.654 13 P HA -0.021 nan 4.420 nan 0.000 0.216 13 P C 1.096 178.499 177.300 0.172 0.000 1.153 13 P CA 0.977 64.148 63.100 0.119 0.000 0.848 13 P CB 0.035 31.809 31.700 0.123 0.000 0.787 14 W N 3.768 125.082 121.300 0.024 0.000 2.193 14 W HA 0.094 4.755 4.660 0.002 0.000 0.338 14 W C -2.033 174.507 176.519 0.035 0.000 1.310 14 W CA -1.465 55.900 57.345 0.032 0.000 1.243 14 W CB 0.204 29.692 29.460 0.047 0.000 1.165 14 W HN -0.038 nan 8.180 nan 0.000 0.566 15 P HA -0.079 nan 4.420 nan 0.000 0.264 15 P C -0.296 176.913 177.300 -0.152 0.000 1.236 15 P CA 0.370 63.254 63.100 -0.361 0.000 0.811 15 P CB 0.557 31.927 31.700 -0.550 0.000 0.840 16 S N 3.200 118.877 115.700 -0.038 0.000 2.506 16 S HA 0.048 4.519 4.470 0.002 0.000 0.291 16 S C 1.293 175.881 174.600 -0.021 0.000 1.230 16 S CA -0.666 57.526 58.200 -0.013 0.000 1.107 16 S CB -0.635 62.513 63.200 -0.086 0.000 0.942 16 S HN 0.374 nan 8.310 nan 0.000 0.502 17 F N 5.119 125.100 119.950 0.051 0.000 2.126 17 F HA -0.067 4.461 4.527 0.002 0.000 0.299 17 F C 1.749 177.570 175.800 0.035 0.000 1.096 17 F CA 1.194 59.224 58.000 0.049 0.000 1.255 17 F CB -1.129 37.926 39.000 0.090 0.000 0.997 17 F HN 0.402 nan 8.300 nan 0.000 0.479 18 V N 1.910 121.187 119.914 -1.061 0.000 2.317 18 V HA -0.393 3.728 4.120 0.002 0.000 0.251 18 V C 2.765 178.699 176.094 -0.268 0.000 1.065 18 V CA 2.611 64.515 62.300 -0.661 0.000 1.049 18 V CB -1.067 30.357 31.823 -0.664 0.000 0.651 18 V HN 0.597 nan 8.190 nan 0.000 0.450 19 K N -0.160 120.115 120.400 -0.209 0.000 2.097 19 K HA -0.208 4.113 4.320 0.002 0.000 0.205 19 K C 2.003 178.564 176.600 -0.064 0.000 1.050 19 K CA 1.566 57.785 56.287 -0.112 0.000 0.938 19 K CB -0.164 32.280 32.500 -0.094 0.000 0.718 19 K HN 0.419 nan 8.250 nan 0.000 0.442 20 E N 1.152 121.331 120.200 -0.034 0.000 2.051 20 E HA -0.173 4.178 4.350 0.002 0.000 0.192 20 E C 2.147 178.769 176.600 0.036 0.000 0.991 20 E CA 1.200 57.609 56.400 0.015 0.000 0.799 20 E CB -0.319 29.420 29.700 0.066 0.000 0.748 20 E HN 0.434 nan 8.360 nan 0.000 0.449 21 I N 1.247 121.846 120.570 0.049 0.000 2.179 21 I HA -0.284 3.888 4.170 0.002 0.000 0.242 21 I C 2.328 178.456 176.117 0.019 0.000 1.088 21 I CA 1.390 62.728 61.300 0.064 0.000 1.357 21 I CB -0.166 37.882 38.000 0.080 0.000 1.051 21 I HN 0.007 nan 8.210 nan 0.000 0.409 22 K N 0.358 120.743 120.400 -0.025 0.000 2.211 22 K HA -0.190 4.131 4.320 0.002 0.000 0.203 22 K C 2.127 178.711 176.600 -0.027 0.000 1.050 22 K CA 0.907 57.174 56.287 -0.034 0.000 0.945 22 K CB -0.109 32.356 32.500 -0.058 0.000 0.732 22 K HN 0.240 nan 8.250 nan 0.000 0.451 23 K N 0.695 121.081 120.400 -0.024 0.000 2.155 23 K HA -0.075 4.246 4.320 0.002 0.000 0.203 23 K C 1.678 178.267 176.600 -0.018 0.000 1.052 23 K CA 1.267 57.538 56.287 -0.025 0.000 0.948 23 K CB 0.164 32.647 32.500 -0.029 0.000 0.728 23 K HN 0.025 nan 8.250 nan 0.000 0.448 24 T N 0.861 115.414 114.554 -0.001 0.000 2.668 24 T HA -0.076 4.275 4.350 0.002 0.000 0.262 24 T C 1.917 176.613 174.700 -0.006 0.000 1.045 24 T CA 1.302 63.405 62.100 0.005 0.000 1.152 24 T CB -0.332 68.562 68.868 0.043 0.000 0.864 24 T HN 0.350 nan 8.240 nan 0.000 0.419 25 A N 1.625 124.446 122.820 0.002 0.000 1.892 25 A HA -0.225 4.096 4.320 0.002 0.000 0.218 25 A C 2.186 179.756 177.584 -0.023 0.000 1.188 25 A CA 2.176 54.208 52.037 -0.009 0.000 0.631 25 A CB -0.838 18.158 19.000 -0.006 0.000 0.822 25 A HN 0.571 nan 8.150 nan 0.000 0.447 26 E N -0.371 119.813 120.200 -0.025 0.000 2.049 26 E HA -0.192 4.160 4.350 0.002 0.000 0.198 26 E C 1.896 178.475 176.600 -0.035 0.000 1.007 26 E CA 1.697 58.079 56.400 -0.031 0.000 0.809 26 E CB -0.281 29.401 29.700 -0.031 0.000 0.749 26 E HN 0.653 nan 8.360 nan 0.000 0.450 27 L N -0.058 121.144 121.223 -0.036 0.000 2.341 27 L HA -0.042 4.299 4.340 0.002 0.000 0.214 27 L C 2.295 179.134 176.870 -0.053 0.000 1.115 27 L CA 0.133 54.948 54.840 -0.042 0.000 0.820 27 L CB -0.201 41.834 42.059 -0.040 0.000 0.944 27 L HN 0.228 nan 8.230 nan 0.000 0.452 28 M N -0.179 119.388 119.600 -0.055 0.000 2.123 28 M HA -0.137 4.344 4.480 0.002 0.000 0.263 28 M C 2.077 178.334 176.300 -0.071 0.000 1.069 28 M CA 1.694 56.949 55.300 -0.075 0.000 1.133 28 M CB -0.759 31.794 32.600 -0.080 0.000 1.356 28 M HN 0.232 nan 8.290 nan 0.000 0.415 29 E N 0.229 120.397 120.200 -0.054 0.000 2.051 29 E HA -0.213 4.139 4.350 0.002 0.000 0.192 29 E C 2.055 178.626 176.600 -0.048 0.000 0.991 29 E CA 1.198 57.569 56.400 -0.049 0.000 0.799 29 E CB -0.202 29.475 29.700 -0.038 0.000 0.748 29 E HN 0.390 nan 8.360 nan 0.000 0.449 30 K N 0.483 120.855 120.400 -0.046 0.000 2.152 30 K HA -0.169 4.153 4.320 0.002 0.000 0.206 30 K C 1.991 178.562 176.600 -0.049 0.000 1.048 30 K CA 1.125 57.387 56.287 -0.043 0.000 0.933 30 K CB -0.034 32.442 32.500 -0.040 0.000 0.721 30 K HN 0.113 nan 8.250 nan 0.000 0.447 31 A N 0.710 123.495 122.820 -0.059 0.000 1.874 31 A HA 0.040 4.362 4.320 0.002 0.000 0.214 31 A C 2.256 179.795 177.584 -0.074 0.000 1.189 31 A CA 1.345 53.341 52.037 -0.068 0.000 0.615 31 A CB -0.605 18.346 19.000 -0.082 0.000 0.830 31 A HN 0.392 nan 8.150 nan 0.000 0.443 32 A N -0.185 122.588 122.820 -0.079 0.000 2.015 32 A HA 0.237 4.558 4.320 0.002 0.000 0.219 32 A C 2.318 179.865 177.584 -0.061 0.000 1.163 32 A CA 1.729 53.718 52.037 -0.080 0.000 0.646 32 A CB -0.728 18.223 19.000 -0.082 0.000 0.806 32 A HN 0.988 nan 8.150 nan 0.000 0.448 33 A N -0.514 122.275 122.820 -0.052 0.000 2.066 33 A HA -0.038 4.283 4.320 0.002 0.000 0.218 33 A C 1.709 179.269 177.584 -0.041 0.000 1.157 33 A CA 1.282 53.294 52.037 -0.042 0.000 0.670 33 A CB -0.277 18.701 19.000 -0.037 0.000 0.804 33 A HN 0.590 nan 8.150 nan 0.000 0.453 34 E N -1.453 118.720 120.200 -0.046 0.000 2.489 34 E HA 0.259 4.610 4.350 0.002 0.000 0.193 34 E C 1.055 177.627 176.600 -0.046 0.000 1.057 34 E CA 0.258 56.632 56.400 -0.043 0.000 0.866 34 E CB -0.049 29.625 29.700 -0.043 0.000 0.916 34 E HN 0.692 nan 8.360 nan 0.000 0.500 35 G N 2.054 110.823 108.800 -0.052 0.000 2.159 35 G HA2 -0.305 3.656 3.960 0.002 0.000 0.256 35 G HA3 -0.305 3.656 3.960 0.002 0.000 0.256 35 G C 0.073 174.931 174.900 -0.070 0.000 0.977 35 G CA -0.016 45.051 45.100 -0.055 0.000 0.652 35 G HN 0.147 nan 8.290 nan 0.000 0.531 36 K N 0.553 120.905 120.400 -0.080 0.000 2.401 36 K HA 0.174 4.495 4.320 0.002 0.000 0.278 36 K C -0.045 176.473 176.600 -0.136 0.000 1.018 36 K CA -0.297 55.930 56.287 -0.100 0.000 0.981 36 K CB 0.595 33.035 32.500 -0.100 0.000 0.933 36 K HN 0.090 nan 8.250 nan 0.000 0.477 37 D N 3.336 123.638 120.400 -0.163 0.000 2.662 37 D HA 0.013 4.654 4.640 0.002 0.000 0.228 37 D C -0.978 175.129 176.300 -0.323 0.000 1.090 37 D CA -0.001 53.863 54.000 -0.228 0.000 1.118 37 D CB -0.290 40.370 40.800 -0.233 0.000 1.129 37 D HN 0.064 nan 8.370 nan 0.000 0.472 38 V N 4.852 124.600 119.914 -0.277 0.000 2.294 38 V HA 0.131 4.252 4.120 0.002 0.000 0.272 38 V C 1.471 177.371 176.094 -0.323 0.000 1.027 38 V CA -0.784 61.329 62.300 -0.313 0.000 0.823 38 V CB 1.461 33.151 31.823 -0.222 0.000 1.030 38 V HN 0.165 nan 8.190 nan 0.000 0.457 39 K N 3.250 123.367 120.400 -0.471 0.000 2.057 39 K HA 0.090 4.412 4.320 0.002 0.000 0.207 39 K C 0.635 177.091 176.600 -0.240 0.000 1.049 39 K CA 1.473 57.496 56.287 -0.441 0.000 0.931 39 K CB 0.074 32.048 32.500 -0.876 0.000 0.714 39 K HN 0.511 nan 8.250 nan 0.000 0.440 40 M N 1.865 121.315 119.600 -0.249 0.000 2.386 40 M HA 0.125 4.606 4.480 0.002 0.000 0.245 40 M C -1.916 174.323 176.300 -0.101 0.000 0.982 40 M CA -1.395 53.846 55.300 -0.098 0.000 0.860 40 M CB 1.777 34.348 32.600 -0.048 0.000 1.371 40 M HN -0.173 nan 8.290 nan 0.000 0.425 41 P HA -0.014 nan 4.420 nan 0.000 0.236 41 P C 0.568 177.849 177.300 -0.031 0.000 1.177 41 P CA 0.926 63.982 63.100 -0.073 0.000 0.773 41 P CB 0.263 31.919 31.700 -0.074 0.000 0.878 42 K N -0.318 120.079 120.400 -0.006 0.000 2.361 42 K HA 0.112 4.434 4.320 0.002 0.000 0.196 42 K C 2.286 178.906 176.600 0.033 0.000 1.039 42 K CA 0.628 56.919 56.287 0.007 0.000 1.001 42 K CB -0.528 31.976 32.500 0.008 0.000 0.795 42 K HN 0.059 nan 8.250 nan 0.000 0.495 43 G N 1.576 110.426 108.800 0.083 0.000 2.476 43 G HA2 -0.334 3.628 3.960 0.002 0.000 0.218 43 G HA3 -0.334 3.628 3.960 0.002 0.000 0.218 43 G C 1.576 176.576 174.900 0.167 0.000 1.164 43 G CA 1.204 46.426 45.100 0.204 0.000 0.768 43 G HN 0.350 nan 8.290 nan 0.000 0.560 44 A N 0.133 123.034 122.820 0.134 0.000 1.898 44 A HA 0.071 4.392 4.320 0.002 0.000 0.216 44 A C 2.361 179.976 177.584 0.050 0.000 1.181 44 A CA 1.678 53.791 52.037 0.126 0.000 0.620 44 A CB -0.402 18.655 19.000 0.094 0.000 0.819 44 A HN 0.332 nan 8.150 nan 0.000 0.442 45 R N -0.689 119.819 120.500 0.014 0.000 2.075 45 R HA -0.098 4.243 4.340 0.002 0.000 0.232 45 R C 2.357 178.631 176.300 -0.045 0.000 1.126 45 R CA 1.236 57.325 56.100 -0.018 0.000 0.963 45 R CB -0.695 29.590 30.300 -0.025 0.000 0.858 45 R HN 0.501 nan 8.270 nan 0.000 0.435 46 G N 2.047 110.815 108.800 -0.053 0.000 2.556 46 G HA2 -0.310 3.652 3.960 0.002 0.000 0.220 46 G HA3 -0.310 3.652 3.960 0.002 0.000 0.220 46 G C 1.338 176.144 174.900 -0.157 0.000 1.156 46 G CA 0.752 45.787 45.100 -0.108 0.000 0.766 46 G HN 0.275 nan 8.290 nan 0.000 0.583 47 L N 0.083 121.217 121.223 -0.148 0.000 2.056 47 L HA 0.052 4.393 4.340 0.002 0.000 0.207 47 L C 2.705 179.554 176.870 -0.035 0.000 1.078 47 L CA 1.787 56.560 54.840 -0.111 0.000 0.749 47 L CB -0.844 41.212 42.059 -0.004 0.000 0.901 47 L HN 0.276 nan 8.230 nan 0.000 0.433 48 L N 0.817 122.027 121.223 -0.022 0.000 1.990 48 L HA -0.260 4.081 4.340 0.002 0.000 0.213 48 L C 2.606 179.433 176.870 -0.072 0.000 1.072 48 L CA 2.016 56.835 54.840 -0.035 0.000 0.755 48 L CB -0.687 41.349 42.059 -0.040 0.000 0.889 48 L HN 0.203 nan 8.230 nan 0.000 0.432 49 K N -0.953 119.397 120.400 -0.085 0.000 2.026 49 K HA -0.234 4.087 4.320 0.002 0.000 0.208 49 K C 2.150 178.672 176.600 -0.130 0.000 1.048 49 K CA 1.749 57.975 56.287 -0.102 0.000 0.929 49 K CB -0.316 32.124 32.500 -0.101 0.000 0.713 49 K HN 0.536 nan 8.250 nan 0.000 0.439 50 Q N 1.035 120.737 119.800 -0.164 0.000 2.096 50 Q HA -0.193 4.148 4.340 0.002 0.000 0.204 50 Q C 2.177 178.091 176.000 -0.142 0.000 0.982 50 Q CA 1.236 56.903 55.803 -0.227 0.000 0.850 50 Q CB -0.046 28.476 28.738 -0.361 0.000 0.901 50 Q HN 0.182 nan 8.270 nan 0.000 0.422 51 L N 1.117 122.301 121.223 -0.065 0.000 2.083 51 L HA -0.165 4.176 4.340 0.002 0.000 0.209 51 L C 2.161 179.014 176.870 -0.028 0.000 1.083 51 L CA 2.242 57.090 54.840 0.013 0.000 0.752 51 L CB -0.506 41.574 42.059 0.035 0.000 0.899 51 L HN 0.296 nan 8.230 nan 0.000 0.433 52 E N 0.002 120.146 120.200 -0.093 0.000 2.058 52 E HA -0.248 4.103 4.350 0.002 0.000 0.194 52 E C 2.103 178.721 176.600 0.029 0.000 0.997 52 E CA 2.028 58.386 56.400 -0.069 0.000 0.801 52 E CB -0.452 29.199 29.700 -0.081 0.000 0.746 52 E HN 0.575 nan 8.360 nan 0.000 0.450 53 I N 0.250 120.802 120.570 -0.031 0.000 2.264 53 I HA -0.289 3.883 4.170 0.002 0.000 0.248 53 I C 2.389 178.547 176.117 0.070 0.000 1.111 53 I CA 1.223 62.493 61.300 -0.049 0.000 1.382 53 I CB -0.214 37.652 38.000 -0.223 0.000 1.060 53 I HN 0.098 nan 8.210 nan 0.000 0.418 54 S N -0.690 115.095 115.700 0.141 0.000 2.382 54 S HA -0.179 4.292 4.470 0.002 0.000 0.228 54 S C 1.934 176.714 174.600 0.299 0.000 1.027 54 S CA 1.228 59.589 58.200 0.267 0.000 0.991 54 S CB -0.303 63.061 63.200 0.273 0.000 0.823 54 S HN 0.424 nan 8.310 nan 0.000 0.469 55 Y N 1.289 121.630 120.300 0.068 0.000 2.200 55 Y HA -0.172 4.379 4.550 0.002 0.000 0.290 55 Y C 2.492 178.422 175.900 0.049 0.000 1.137 55 Y CA 1.280 59.419 58.100 0.064 0.000 1.163 55 Y CB -0.093 38.406 38.460 0.065 0.000 0.988 55 Y HN 0.109 nan 8.280 nan 0.000 0.518 56 K N 0.872 121.387 120.400 0.191 0.000 1.991 56 K HA -0.196 4.126 4.320 0.002 0.000 0.212 56 K C 1.211 177.862 176.600 0.085 0.000 1.049 56 K CA 2.362 58.713 56.287 0.106 0.000 0.932 56 K CB -0.499 32.045 32.500 0.074 0.000 0.717 56 K HN 0.109 nan 8.250 nan 0.000 0.441 57 D N 0.673 121.139 120.400 0.109 0.000 2.348 57 D HA -0.050 4.591 4.640 0.002 0.000 0.216 57 D C -0.223 176.115 176.300 0.064 0.000 0.970 57 D CA 0.532 54.593 54.000 0.103 0.000 0.889 57 D CB 0.004 40.916 40.800 0.187 0.000 0.912 57 D HN 0.321 nan 8.370 nan 0.000 0.524 58 K N 0.379 120.811 120.400 0.054 0.000 3.071 58 K HA -0.266 4.055 4.320 0.002 0.000 0.262 58 K C -0.144 176.463 176.600 0.012 0.000 0.977 58 K CA 0.688 56.978 56.287 0.006 0.000 0.721 58 K CB -1.686 30.803 32.500 -0.018 0.000 1.293 58 K HN 0.425 nan 8.250 nan 0.000 0.475 59 K N -2.503 117.918 120.400 0.036 0.000 2.575 59 K HA 0.366 4.688 4.320 0.002 0.000 0.279 59 K C -0.559 176.048 176.600 0.012 0.000 0.969 59 K CA -1.042 55.245 56.287 0.001 0.000 0.868 59 K CB 1.648 34.114 32.500 -0.057 0.000 1.457 59 K HN -0.066 nan 8.250 nan 0.000 0.426 60 T N -0.145 114.411 114.554 0.003 0.000 2.900 60 T HA 0.076 4.427 4.350 0.002 0.000 0.307 60 T C -0.025 174.581 174.700 -0.155 0.000 1.065 60 T CA 0.035 62.158 62.100 0.039 0.000 1.105 60 T CB 0.124 69.077 68.868 0.142 0.000 0.979 60 T HN 0.658 nan 8.240 nan 0.000 0.544 61 H N 2.433 121.422 119.070 -0.135 0.000 2.567 61 H HA 0.188 4.745 4.556 0.002 0.000 0.267 61 H C -0.847 174.293 175.328 -0.312 0.000 1.148 61 H CA -0.322 55.588 56.048 -0.230 0.000 1.031 61 H CB 0.195 29.781 29.762 -0.293 0.000 1.691 61 H HN 0.577 nan 8.280 nan 0.000 0.588 62 W N 3.380 124.754 121.300 0.123 0.000 2.433 62 W HA 0.285 4.946 4.660 0.002 0.000 0.315 62 W C 0.503 177.082 176.519 0.100 0.000 1.087 62 W CA -0.800 56.620 57.345 0.125 0.000 1.205 62 W CB 1.282 30.813 29.460 0.119 0.000 1.288 62 W HN -0.009 nan 8.180 nan 0.000 0.504 63 K N 1.857 122.489 120.400 0.387 0.000 2.211 63 K HA 0.414 4.735 4.320 0.002 0.000 0.237 63 K C -0.095 176.676 176.600 0.284 0.000 1.002 63 K CA -0.917 55.536 56.287 0.275 0.000 0.885 63 K CB 0.773 33.415 32.500 0.238 0.000 1.136 63 K HN 0.420 nan 8.250 nan 0.000 0.448 64 H N -0.273 118.906 119.070 0.182 0.000 3.064 64 H HA -0.001 4.556 4.556 0.002 0.000 0.329 64 H C 0.190 175.639 175.328 0.201 0.000 1.020 64 H CA 1.278 57.423 56.048 0.162 0.000 1.402 64 H CB 0.681 30.498 29.762 0.092 0.000 1.379 64 H HN 0.756 nan 8.280 nan 0.000 0.594 65 G N 1.707 110.726 108.800 0.365 0.000 2.371 65 G HA2 0.413 4.374 3.960 0.002 0.000 0.326 65 G HA3 0.413 4.374 3.960 0.002 0.000 0.326 65 G C 0.210 175.296 174.900 0.310 0.000 1.127 65 G CA -0.238 45.159 45.100 0.494 0.000 0.885 65 G HN 0.691 nan 8.290 nan 0.000 0.477 66 G N 0.376 109.336 108.800 0.266 0.000 2.544 66 G HA2 0.373 4.334 3.960 0.002 0.000 0.242 66 G HA3 0.373 4.334 3.960 0.002 0.000 0.242 66 G C 0.302 175.304 174.900 0.170 0.000 1.247 66 G CA -0.558 44.637 45.100 0.160 0.000 0.840 66 G HN 0.503 nan 8.290 nan 0.000 0.578 67 I N 0.894 121.515 120.570 0.086 0.000 2.533 67 I HA 0.227 4.398 4.170 0.002 0.000 0.284 67 I C 0.492 176.606 176.117 -0.005 0.000 1.109 67 I CA -0.090 61.236 61.300 0.042 0.000 1.412 67 I CB 0.323 38.340 38.000 0.028 0.000 1.396 67 I HN 0.103 nan 8.210 nan 0.000 0.543 68 V N 6.083 125.961 119.914 -0.060 0.000 3.114 68 V HA 0.843 4.965 4.120 0.002 0.000 0.308 68 V C -0.335 175.685 176.094 -0.123 0.000 1.168 68 V CA 0.056 62.276 62.300 -0.133 0.000 1.015 68 V CB 2.532 34.175 31.823 -0.300 0.000 1.050 68 V HN 1.099 nan 8.190 nan 0.000 0.433 69 S N 2.851 118.483 115.700 -0.113 0.000 2.680 69 S HA 0.654 5.126 4.470 0.002 0.000 0.276 69 S C -0.673 173.876 174.600 -0.086 0.000 1.189 69 S CA -0.050 58.098 58.200 -0.086 0.000 0.909 69 S CB 0.875 64.043 63.200 -0.053 0.000 1.227 69 S HN 1.990 nan 8.310 nan 0.000 0.501 70 V N -0.633 119.223 119.914 -0.098 0.000 3.234 70 V HA 0.865 4.986 4.120 0.002 0.000 0.317 70 V C 0.193 176.207 176.094 -0.133 0.000 1.081 70 V CA -0.881 61.342 62.300 -0.128 0.000 1.037 70 V CB 0.934 32.605 31.823 -0.253 0.000 1.148 70 V HN 0.892 nan 8.190 nan 0.000 0.453 71 V N 2.144 121.981 119.914 -0.127 0.000 2.508 71 V HA 0.551 4.672 4.120 0.002 0.000 0.281 71 V C 1.553 177.516 176.094 -0.218 0.000 1.041 71 V CA 1.330 63.556 62.300 -0.123 0.000 1.016 71 V CB -0.355 31.421 31.823 -0.079 0.000 0.984 71 V HN 1.680 nan 8.190 nan 0.000 0.478 72 G N 4.020 112.725 108.800 -0.160 0.000 2.268 72 G HA2 -0.235 3.726 3.960 0.002 0.000 0.240 72 G HA3 -0.235 3.726 3.960 0.002 0.000 0.240 72 G C -0.144 174.715 174.900 -0.069 0.000 1.010 72 G CA 0.032 45.032 45.100 -0.166 0.000 0.618 72 G HN 0.559 nan 8.290 nan 0.000 0.516 73 Y N 0.032 120.252 120.300 -0.133 0.000 2.487 73 Y HA 0.662 5.214 4.550 0.002 0.000 0.337 73 Y C 1.312 177.146 175.900 -0.110 0.000 1.076 73 Y CA -0.978 57.038 58.100 -0.139 0.000 1.115 73 Y CB 1.773 40.099 38.460 -0.224 0.000 1.235 73 Y HN 0.158 nan 8.280 nan 0.000 0.468 74 G N -0.360 108.488 108.800 0.080 0.000 3.062 74 G HA2 0.415 4.377 3.960 0.002 0.000 0.228 74 G HA3 0.415 4.377 3.960 0.002 0.000 0.228 74 G C 0.280 175.169 174.900 -0.017 0.000 1.094 74 G CA 0.324 45.427 45.100 0.005 0.000 0.782 74 G HN 0.907 nan 8.290 nan 0.000 0.541 75 G N -2.580 106.205 108.800 -0.025 0.000 2.658 75 G HA2 0.555 4.516 3.960 0.002 0.000 0.292 75 G HA3 0.555 4.516 3.960 0.002 0.000 0.292 75 G C 0.602 175.465 174.900 -0.062 0.000 1.320 75 G CA -0.310 44.757 45.100 -0.055 0.000 0.933 75 G HN 1.164 nan 8.290 nan 0.000 0.476 76 G N -1.937 106.823 108.800 -0.068 0.000 2.238 76 G HA2 -0.095 3.867 3.960 0.002 0.000 0.217 76 G HA3 -0.095 3.867 3.960 0.002 0.000 0.217 76 G C 0.035 174.895 174.900 -0.067 0.000 0.996 76 G CA 0.352 45.404 45.100 -0.079 0.000 0.632 76 G HN 1.483 nan 8.290 nan 0.000 0.503 77 V N 2.213 122.095 119.914 -0.054 0.000 2.448 77 V HA 0.637 4.758 4.120 0.002 0.000 0.295 77 V C 0.212 176.284 176.094 -0.037 0.000 1.025 77 V CA -0.675 61.597 62.300 -0.047 0.000 0.859 77 V CB 1.836 33.621 31.823 -0.063 0.000 0.988 77 V HN 0.279 nan 8.190 nan 0.000 0.431 78 I N 4.139 124.700 120.570 -0.015 0.000 2.354 78 I HA 0.417 4.588 4.170 0.002 0.000 0.286 78 I C 0.971 177.119 176.117 0.051 0.000 1.007 78 I CA -0.231 61.074 61.300 0.008 0.000 1.167 78 I CB 1.560 39.561 38.000 0.002 0.000 1.320 78 I HN 0.761 nan 8.210 nan 0.000 0.458 79 G N 5.288 114.124 108.800 0.060 0.000 2.406 79 G HA2 0.426 4.387 3.960 0.002 0.000 0.251 79 G HA3 0.426 4.387 3.960 0.002 0.000 0.251 79 G C -0.432 174.630 174.900 0.270 0.000 1.271 79 G CA -0.148 45.072 45.100 0.199 0.000 0.859 79 G HN 0.565 nan 8.290 nan 0.000 0.540 80 R N 1.060 121.713 120.500 0.255 0.000 2.548 80 R HA 0.498 4.840 4.340 0.002 0.000 0.280 80 R C -1.935 174.410 176.300 0.075 0.000 1.061 80 R CA -0.827 55.350 56.100 0.129 0.000 0.915 80 R CB 0.928 31.143 30.300 -0.142 0.000 1.210 80 R HN 0.524 nan 8.270 nan 0.000 0.442 81 Y N 0.954 121.501 120.300 0.412 0.000 2.429 81 Y HA 0.510 5.062 4.550 0.002 0.000 0.342 81 Y C 0.191 176.442 175.900 0.585 0.000 1.004 81 Y CA -0.651 57.728 58.100 0.465 0.000 1.075 81 Y CB 2.597 41.259 38.460 0.337 0.000 1.214 81 Y HN 0.536 nan 8.280 nan 0.000 0.455 82 S N 1.593 117.613 115.700 0.534 0.000 2.475 82 S HA 0.107 4.578 4.470 0.002 0.000 0.281 82 S C 0.592 175.256 174.600 0.108 0.000 1.198 82 S CA -0.863 57.399 58.200 0.104 0.000 1.063 82 S CB 0.289 63.333 63.200 -0.261 0.000 0.972 82 S HN 0.770 nan 8.310 nan 0.000 0.486 83 D N 4.462 124.912 120.400 0.082 0.000 2.378 83 D HA -0.058 4.583 4.640 0.002 0.000 0.227 83 D C 0.776 177.101 176.300 0.043 0.000 1.012 83 D CA 0.527 54.581 54.000 0.091 0.000 0.905 83 D CB -0.211 40.656 40.800 0.111 0.000 0.895 83 D HN 0.556 nan 8.370 nan 0.000 0.532 84 L N 0.061 121.260 121.223 -0.039 0.000 2.848 84 L HA 0.406 4.747 4.340 0.002 0.000 0.240 84 L C 2.099 178.921 176.870 -0.080 0.000 1.232 84 L CA -0.223 54.559 54.840 -0.096 0.000 1.031 84 L CB 0.431 42.357 42.059 -0.221 0.000 1.338 84 L HN 0.057 nan 8.230 nan 0.000 0.509 85 G N 0.833 109.618 108.800 -0.026 0.000 2.475 85 G HA2 -0.255 3.707 3.960 0.002 0.000 0.220 85 G HA3 -0.255 3.707 3.960 0.002 0.000 0.220 85 G C 1.394 176.278 174.900 -0.026 0.000 1.125 85 G CA 1.010 46.103 45.100 -0.011 0.000 0.755 85 G HN 0.657 nan 8.290 nan 0.000 0.565 86 E N -0.397 119.789 120.200 -0.025 0.000 2.102 86 E HA -0.040 4.311 4.350 0.002 0.000 0.190 86 E C 2.261 178.839 176.600 -0.037 0.000 0.971 86 E CA 0.646 57.031 56.400 -0.024 0.000 0.821 86 E CB -0.468 29.223 29.700 -0.015 0.000 0.777 86 E HN 0.511 nan 8.360 nan 0.000 0.460 87 Q N 0.970 120.739 119.800 -0.052 0.000 2.079 87 Q HA -0.018 4.323 4.340 0.002 0.000 0.200 87 Q C 0.631 176.588 176.000 -0.072 0.000 0.974 87 Q CA 0.878 56.643 55.803 -0.063 0.000 0.840 87 Q CB 0.243 28.932 28.738 -0.082 0.000 0.898 87 Q HN 0.297 nan 8.270 nan 0.000 0.430 88 I N 1.370 121.886 120.570 -0.088 0.000 2.503 88 I HA 0.193 4.364 4.170 0.002 0.000 0.277 88 I C -2.115 173.959 176.117 -0.071 0.000 1.078 88 I CA -1.865 59.380 61.300 -0.092 0.000 1.184 88 I CB 1.365 39.282 38.000 -0.139 0.000 1.353 88 I HN -0.036 nan 8.210 nan 0.000 0.490 89 P HA -0.204 nan 4.420 nan 0.000 0.216 89 P C 1.125 178.414 177.300 -0.019 0.000 1.150 89 P CA 1.245 64.327 63.100 -0.030 0.000 0.837 89 P CB 0.115 31.804 31.700 -0.018 0.000 0.786 90 E N 0.112 120.306 120.200 -0.010 0.000 2.463 90 E HA -0.011 4.340 4.350 0.002 0.000 0.191 90 E C 0.849 177.479 176.600 0.050 0.000 1.083 90 E CA 0.547 56.968 56.400 0.035 0.000 0.872 90 E CB -0.561 29.163 29.700 0.040 0.000 0.966 90 E HN 0.265 nan 8.360 nan 0.000 0.491 91 V N -3.392 116.516 119.914 -0.010 0.000 3.276 91 V HA 0.216 4.338 4.120 0.002 0.000 0.319 91 V C 1.657 177.820 176.094 0.114 0.000 1.476 91 V CA -0.068 62.232 62.300 -0.000 0.000 1.097 91 V CB 0.292 31.972 31.823 -0.239 0.000 0.988 91 V HN 0.037 nan 8.190 nan 0.000 0.473 92 E N 1.394 121.617 120.200 0.038 0.000 2.058 92 E HA -0.149 4.202 4.350 0.002 0.000 0.194 92 E C 0.329 176.957 176.600 0.048 0.000 0.997 92 E CA 1.375 57.794 56.400 0.032 0.000 0.801 92 E CB -0.060 29.579 29.700 -0.101 0.000 0.746 92 E HN 0.880 nan 8.360 nan 0.000 0.450 93 H N -2.093 116.979 119.070 0.003 0.000 2.463 93 H HA 0.348 4.905 4.556 0.002 0.000 0.332 93 H C -1.217 174.026 175.328 -0.142 0.000 1.127 93 H CA -0.710 55.129 56.048 -0.349 0.000 1.238 93 H CB 1.238 30.820 29.762 -0.301 0.000 1.478 93 H HN 0.032 nan 8.280 nan 0.000 0.499 94 F N 3.173 122.826 119.950 -0.494 0.000 2.806 94 F HA 0.096 4.625 4.527 0.002 0.000 0.394 94 F C -0.841 174.796 175.800 -0.272 0.000 1.352 94 F CA -0.522 57.336 58.000 -0.236 0.000 1.122 94 F CB -0.128 38.879 39.000 0.011 0.000 2.253 94 F HN 0.623 nan 8.300 nan 0.000 0.553 95 H N 0.356 119.386 119.070 -0.067 0.000 2.615 95 H HA 0.382 4.939 4.556 0.002 0.000 0.363 95 H C 0.451 175.734 175.328 -0.076 0.000 1.148 95 H CA 0.254 56.255 56.048 -0.079 0.000 1.401 95 H CB 0.786 30.519 29.762 -0.048 0.000 1.461 95 H HN 0.296 nan 8.280 nan 0.000 0.588 96 T N 0.096 114.682 114.554 0.054 0.000 2.845 96 T HA 0.505 4.856 4.350 0.002 0.000 0.288 96 T C 0.547 175.247 174.700 0.001 0.000 0.980 96 T CA -0.913 61.185 62.100 -0.004 0.000 1.071 96 T CB 0.775 69.614 68.868 -0.048 0.000 0.941 96 T HN 0.363 nan 8.240 nan 0.000 0.487 97 M N 3.105 122.676 119.600 -0.048 0.000 2.149 97 M HA 0.374 4.855 4.480 0.002 0.000 0.342 97 M C 0.075 176.245 176.300 -0.217 0.000 1.068 97 M CA -0.608 54.634 55.300 -0.097 0.000 0.991 97 M CB 1.773 34.348 32.600 -0.042 0.000 1.596 97 M HN 0.470 nan 8.290 nan 0.000 0.439 98 R N 3.425 123.820 120.500 -0.175 0.000 2.221 98 R HA 0.564 4.905 4.340 0.002 0.000 0.327 98 R C -0.901 175.269 176.300 -0.217 0.000 1.033 98 R CA -0.524 55.461 56.100 -0.191 0.000 0.887 98 R CB 1.024 31.254 30.300 -0.116 0.000 1.057 98 R HN 0.515 nan 8.270 nan 0.000 0.455 99 I N 2.603 122.995 120.570 -0.297 0.000 2.389 99 I HA 0.149 4.320 4.170 0.002 0.000 0.288 99 I C 0.248 176.322 176.117 -0.071 0.000 0.999 99 I CA -1.206 59.939 61.300 -0.258 0.000 1.129 99 I CB 1.231 38.870 38.000 -0.601 0.000 1.288 99 I HN 0.615 nan 8.210 nan 0.000 0.444 100 N N 5.474 124.201 118.700 0.045 0.000 2.411 100 N HA -0.020 4.721 4.740 0.002 0.000 0.261 100 N C 0.229 175.842 175.510 0.171 0.000 1.248 100 N CA -0.153 52.942 53.050 0.076 0.000 0.885 100 N CB 0.694 39.224 38.487 0.071 0.000 1.062 100 N HN 0.516 nan 8.380 nan 0.000 0.471 101 Q N 4.445 124.301 119.800 0.092 0.000 2.259 101 Q HA 0.406 4.747 4.340 0.002 0.000 0.246 101 Q C -2.735 173.243 176.000 -0.036 0.000 0.920 101 Q CA -1.781 54.081 55.803 0.097 0.000 0.895 101 Q CB 0.746 29.481 28.738 -0.005 0.000 1.220 101 Q HN 0.334 nan 8.270 nan 0.000 0.439 102 P HA 0.067 nan 4.420 nan 0.000 0.268 102 P C -0.728 176.410 177.300 -0.269 0.000 1.204 102 P CA 0.005 62.997 63.100 -0.180 0.000 0.768 102 P CB 0.483 32.024 31.700 -0.266 0.000 0.842 103 S N 2.382 117.963 115.700 -0.199 0.000 2.702 103 S HA 0.216 4.687 4.470 0.002 0.000 0.314 103 S C 1.632 176.110 174.600 -0.204 0.000 1.244 103 S CA 0.981 59.039 58.200 -0.236 0.000 1.058 103 S CB -0.811 62.316 63.200 -0.122 0.000 0.783 103 S HN 0.969 nan 8.310 nan 0.000 0.503 104 G N 2.917 111.461 108.800 -0.426 0.000 2.162 104 G HA2 -0.267 3.695 3.960 0.002 0.000 0.260 104 G HA3 -0.267 3.695 3.960 0.002 0.000 0.260 104 G C 0.285 175.173 174.900 -0.020 0.000 0.976 104 G CA -0.000 45.007 45.100 -0.156 0.000 0.655 104 G HN 0.906 nan 8.290 nan 0.000 0.533 105 W N -2.422 118.820 121.300 -0.097 0.000 5.271 105 W HA -0.197 4.464 4.660 0.002 0.000 0.364 105 W C 0.314 176.663 176.519 -0.284 0.000 1.342 105 W CA 0.278 57.484 57.345 -0.231 0.000 0.899 105 W CB -2.668 26.697 29.460 -0.159 0.000 2.450 105 W HN 0.375 nan 8.180 nan 0.000 1.508 106 F N 0.632 120.490 119.950 -0.154 0.000 2.443 106 F HA 0.410 4.938 4.527 0.002 0.000 0.353 106 F C 0.717 176.348 175.800 -0.282 0.000 1.101 106 F CA 0.420 58.366 58.000 -0.090 0.000 1.226 106 F CB 0.327 39.285 39.000 -0.071 0.000 1.140 106 F HN -0.213 nan 8.300 nan 0.000 0.557 107 Y N 0.330 120.815 120.300 0.307 0.000 2.504 107 Y HA 0.395 4.946 4.550 0.002 0.000 0.344 107 Y C -0.129 175.895 175.900 0.207 0.000 1.023 107 Y CA -1.147 57.114 58.100 0.269 0.000 1.020 107 Y CB 2.138 40.766 38.460 0.279 0.000 1.282 107 Y HN 0.533 nan 8.280 nan 0.000 0.454 108 S N -0.814 115.095 115.700 0.349 0.000 2.654 108 S HA 0.269 4.740 4.470 0.002 0.000 0.283 108 S C 0.986 175.728 174.600 0.237 0.000 1.180 108 S CA 0.067 58.410 58.200 0.238 0.000 1.021 108 S CB 1.425 64.728 63.200 0.172 0.000 1.018 108 S HN 0.831 nan 8.310 nan 0.000 0.532 109 T N 0.477 115.126 114.554 0.158 0.000 2.708 109 T HA -0.166 4.185 4.350 0.002 0.000 0.266 109 T C 1.653 176.431 174.700 0.129 0.000 1.037 109 T CA 1.473 63.644 62.100 0.118 0.000 1.146 109 T CB -0.801 68.110 68.868 0.073 0.000 0.865 109 T HN 0.714 nan 8.240 nan 0.000 0.435 110 K N 1.734 122.212 120.400 0.130 0.000 2.030 110 K HA -0.247 4.074 4.320 0.002 0.000 0.222 110 K C 2.617 179.343 176.600 0.210 0.000 1.056 110 K CA 1.959 58.332 56.287 0.143 0.000 0.957 110 K CB -0.985 31.591 32.500 0.127 0.000 0.727 110 K HN 0.435 nan 8.250 nan 0.000 0.452 111 A N 0.614 123.606 122.820 0.286 0.000 1.896 111 A HA -0.254 4.067 4.320 0.002 0.000 0.220 111 A C 2.215 180.042 177.584 0.404 0.000 1.206 111 A CA 2.299 54.619 52.037 0.473 0.000 0.647 111 A CB -0.977 18.404 19.000 0.636 0.000 0.828 111 A HN 0.373 nan 8.150 nan 0.000 0.455 112 L N -1.478 119.901 121.223 0.260 0.000 2.027 112 L HA -0.179 4.162 4.340 0.002 0.000 0.206 112 L C 2.857 179.778 176.870 0.084 0.000 1.074 112 L CA 1.622 56.520 54.840 0.097 0.000 0.745 112 L CB -0.531 41.508 42.059 -0.033 0.000 0.898 112 L HN 0.336 nan 8.230 nan 0.000 0.433 113 R N 0.044 120.598 120.500 0.090 0.000 2.105 113 R HA -0.146 4.195 4.340 0.002 0.000 0.239 113 R C 2.350 178.712 176.300 0.104 0.000 1.135 113 R CA 1.363 57.507 56.100 0.073 0.000 0.967 113 R CB -0.811 29.527 30.300 0.064 0.000 0.861 113 R HN 0.489 nan 8.270 nan 0.000 0.442 114 G N 1.125 110.018 108.800 0.156 0.000 2.402 114 G HA2 -0.207 3.754 3.960 0.002 0.000 0.216 114 G HA3 -0.207 3.754 3.960 0.002 0.000 0.216 114 G C 1.466 176.484 174.900 0.197 0.000 1.162 114 G CA 0.356 45.570 45.100 0.189 0.000 0.777 114 G HN 0.117 nan 8.290 nan 0.000 0.539 115 L N 0.203 121.528 121.223 0.171 0.000 2.012 115 L HA -0.166 4.176 4.340 0.002 0.000 0.210 115 L C 3.100 180.082 176.870 0.186 0.000 1.073 115 L CA 1.095 56.051 54.840 0.195 0.000 0.748 115 L CB -0.705 41.406 42.059 0.086 0.000 0.891 115 L HN 0.247 nan 8.230 nan 0.000 0.431 116 C N -0.013 119.356 119.300 0.115 0.000 2.413 116 C HA -0.182 4.279 4.460 0.002 0.000 0.276 116 C C 2.436 177.459 174.990 0.054 0.000 1.236 116 C CA 0.801 59.858 59.018 0.066 0.000 1.735 116 C CB -0.939 26.817 27.740 0.026 0.000 2.031 116 C HN 0.570 nan 8.230 nan 0.000 0.474 117 D N 0.642 121.082 120.400 0.067 0.000 2.097 117 D HA -0.104 4.537 4.640 0.002 0.000 0.195 117 D C 2.159 178.500 176.300 0.068 0.000 0.989 117 D CA 1.044 55.073 54.000 0.048 0.000 0.827 117 D CB -0.610 40.227 40.800 0.061 0.000 0.966 117 D HN 0.285 nan 8.370 nan 0.000 0.456 118 V N 0.259 120.272 119.914 0.166 0.000 2.261 118 V HA -0.210 3.911 4.120 0.002 0.000 0.246 118 V C 2.132 178.380 176.094 0.257 0.000 1.047 118 V CA 1.419 63.892 62.300 0.287 0.000 1.015 118 V CB -0.567 31.499 31.823 0.404 0.000 0.642 118 V HN 0.425 nan 8.190 nan 0.000 0.446 119 W N 0.922 122.113 121.300 -0.182 0.000 2.402 119 W HA -0.186 4.475 4.660 0.002 0.000 0.286 119 W C 2.456 178.831 176.519 -0.240 0.000 1.221 119 W CA 1.694 58.801 57.345 -0.396 0.000 1.257 119 W CB 0.171 29.049 29.460 -0.971 0.000 1.120 119 W HN 0.464 nan 8.180 nan 0.000 0.551 120 E N 0.989 121.088 120.200 -0.168 0.000 2.077 120 E HA -0.307 4.045 4.350 0.002 0.000 0.193 120 E C 2.194 178.583 176.600 -0.352 0.000 0.989 120 E CA 1.785 58.037 56.400 -0.247 0.000 0.800 120 E CB -0.320 29.293 29.700 -0.145 0.000 0.746 120 E HN 0.145 nan 8.360 nan 0.000 0.452 121 K N -0.679 119.504 120.400 -0.361 0.000 2.025 121 K HA -0.132 4.189 4.320 0.002 0.000 0.207 121 K C 1.347 177.461 176.600 -0.810 0.000 1.049 121 K CA 1.662 57.581 56.287 -0.615 0.000 0.933 121 K CB -0.126 31.945 32.500 -0.714 0.000 0.714 121 K HN 0.238 nan 8.250 nan 0.000 0.438 122 W N -0.048 121.022 121.300 -0.384 0.000 3.107 122 W HA 0.298 4.959 4.660 0.002 0.000 0.293 122 W C 0.909 176.999 176.519 -0.714 0.000 1.239 122 W CA -0.388 56.665 57.345 -0.486 0.000 1.653 122 W CB 0.590 29.948 29.460 -0.170 0.000 1.068 122 W HN 0.129 nan 8.180 nan 0.000 0.615 123 G N -0.243 107.968 108.800 -0.981 0.000 3.209 123 G HA2 0.311 4.272 3.960 0.002 0.000 0.236 123 G HA3 0.311 4.272 3.960 0.002 0.000 0.236 123 G C 0.615 174.808 174.900 -1.178 0.000 1.329 123 G CA 0.197 44.140 45.100 -1.929 0.000 1.015 123 G HN -0.097 nan 8.290 nan 0.000 0.571 124 S N -2.176 112.920 115.700 -1.007 0.000 2.501 124 S HA 0.329 4.800 4.470 0.002 0.000 0.220 124 S C 1.881 176.362 174.600 -0.198 0.000 0.997 124 S CA 1.162 59.192 58.200 -0.283 0.000 0.919 124 S CB 0.166 63.415 63.200 0.082 0.000 0.778 124 S HN 2.438 nan 8.310 nan 0.000 0.523 125 G N 0.904 109.490 108.800 -0.357 0.000 2.217 125 G HA2 -0.215 3.747 3.960 0.002 0.000 0.246 125 G HA3 -0.215 3.747 3.960 0.002 0.000 0.246 125 G C -0.012 175.055 174.900 0.278 0.000 0.990 125 G CA 0.265 45.362 45.100 -0.004 0.000 0.627 125 G HN 0.548 nan 8.290 nan 0.000 0.522 126 L N 1.517 122.971 121.223 0.385 0.000 2.418 126 L HA 0.704 5.046 4.340 0.002 0.000 0.265 126 L C 0.959 178.036 176.870 0.344 0.000 1.143 126 L CA 0.202 55.246 54.840 0.340 0.000 0.809 126 L CB 1.398 43.647 42.059 0.317 0.000 1.124 126 L HN 0.469 nan 8.230 nan 0.000 0.456 127 T N -1.060 113.623 114.554 0.215 0.000 2.816 127 T HA 0.436 4.787 4.350 0.002 0.000 0.299 127 T C -0.863 173.921 174.700 0.141 0.000 1.230 127 T CA -1.081 61.109 62.100 0.151 0.000 1.007 127 T CB 1.670 70.721 68.868 0.306 0.000 1.289 127 T HN 0.546 nan 8.240 nan 0.000 0.508 128 N N -0.276 118.446 118.700 0.037 0.000 2.354 128 N HA 0.595 5.336 4.740 0.002 0.000 0.287 128 N C -1.776 173.637 175.510 -0.160 0.000 1.016 128 N CA -0.619 52.438 53.050 0.013 0.000 0.871 128 N CB 1.538 40.012 38.487 -0.022 0.000 1.299 128 N HN 0.514 nan 8.380 nan 0.000 0.482 129 F N 2.007 121.812 119.950 -0.241 0.000 2.359 129 F HA 0.363 4.891 4.527 0.002 0.000 0.370 129 F C -0.019 175.623 175.800 -0.264 0.000 1.077 129 F CA -0.516 57.167 58.000 -0.528 0.000 1.136 129 F CB 0.453 39.119 39.000 -0.556 0.000 1.387 129 F HN 0.474 nan 8.300 nan 0.000 0.468 130 H N -0.024 119.004 119.070 -0.071 0.000 2.894 130 H HA 0.574 5.131 4.556 0.002 0.000 0.368 130 H C 0.453 175.733 175.328 -0.081 0.000 1.181 130 H CA -0.632 55.342 56.048 -0.125 0.000 1.146 130 H CB 1.470 31.153 29.762 -0.132 0.000 1.839 130 H HN 0.580 nan 8.280 nan 0.000 0.557 131 G N -0.020 108.823 108.800 0.070 0.000 2.670 131 G HA2 -0.070 3.891 3.960 0.002 0.000 0.233 131 G HA3 -0.070 3.891 3.960 0.002 0.000 0.233 131 G C 1.098 176.045 174.900 0.078 0.000 1.251 131 G CA 0.395 45.524 45.100 0.047 0.000 0.849 131 G HN 0.562 nan 8.290 nan 0.000 0.588 132 S N -0.261 115.467 115.700 0.047 0.000 2.356 132 S HA -0.147 4.324 4.470 0.002 0.000 0.223 132 S C 2.647 177.299 174.600 0.086 0.000 1.032 132 S CA 2.083 60.313 58.200 0.050 0.000 1.005 132 S CB -0.409 62.806 63.200 0.025 0.000 0.867 132 S HN 0.736 nan 8.310 nan 0.000 0.449 133 T N -0.265 114.333 114.554 0.073 0.000 2.929 133 T HA 0.207 4.558 4.350 0.002 0.000 0.271 133 T C 1.516 176.306 174.700 0.150 0.000 1.085 133 T CA 1.252 63.399 62.100 0.080 0.000 1.125 133 T CB -0.238 68.651 68.868 0.035 0.000 0.874 133 T HN 0.651 nan 8.240 nan 0.000 0.494 134 G N 0.919 109.845 108.800 0.211 0.000 2.705 134 G HA2 -0.126 3.835 3.960 0.002 0.000 0.193 134 G HA3 -0.126 3.835 3.960 0.002 0.000 0.193 134 G C -0.424 174.664 174.900 0.313 0.000 1.015 134 G CA -0.345 44.986 45.100 0.384 0.000 0.743 134 G HN 0.518 nan 8.290 nan 0.000 0.476 135 D N 1.072 121.556 120.400 0.140 0.000 2.419 135 D HA 0.432 5.074 4.640 0.002 0.000 0.236 135 D C 0.968 177.314 176.300 0.078 0.000 1.165 135 D CA 0.190 54.233 54.000 0.070 0.000 0.882 135 D CB 1.005 41.787 40.800 -0.030 0.000 1.201 135 D HN 0.394 nan 8.370 nan 0.000 0.443 136 I N 1.497 122.046 120.570 -0.034 0.000 2.588 136 I HA 0.050 4.221 4.170 0.002 0.000 0.283 136 I C 0.022 175.901 176.117 -0.398 0.000 1.119 136 I CA -0.111 60.969 61.300 -0.367 0.000 1.419 136 I CB 0.445 38.086 38.000 -0.598 0.000 1.394 136 I HN 0.139 nan 8.210 nan 0.000 0.562 137 I N 6.896 127.248 120.570 -0.365 0.000 2.330 137 I HA 0.243 4.414 4.170 0.002 0.000 0.286 137 I C -0.135 175.864 176.117 -0.197 0.000 1.025 137 I CA -0.135 61.017 61.300 -0.247 0.000 1.197 137 I CB 0.087 38.008 38.000 -0.133 0.000 1.358 137 I HN 0.416 nan 8.210 nan 0.000 0.467 138 F N 6.275 125.858 119.950 -0.613 0.000 2.462 138 F HA 0.110 4.638 4.527 0.002 0.000 0.360 138 F C 0.413 175.804 175.800 -0.681 0.000 1.134 138 F CA -0.752 56.533 58.000 -1.193 0.000 1.148 138 F CB 0.959 38.861 39.000 -1.830 0.000 1.147 138 F HN 0.308 nan 8.300 nan 0.000 0.550 139 L N 4.918 126.103 121.223 -0.062 0.000 2.259 139 L HA 0.560 4.902 4.340 0.002 0.000 0.288 139 L C 0.077 176.993 176.870 0.078 0.000 1.051 139 L CA -0.022 54.865 54.840 0.080 0.000 0.824 139 L CB 0.527 42.663 42.059 0.127 0.000 1.206 139 L HN 0.689 nan 8.230 nan 0.000 0.429 140 G N 2.268 110.899 108.800 -0.282 0.000 3.081 140 G HA2 0.011 3.972 3.960 0.002 0.000 0.603 140 G HA3 0.011 3.972 3.960 0.002 0.000 0.603 140 G C -0.348 174.157 174.900 -0.658 0.000 1.106 140 G CA -0.096 44.152 45.100 -1.420 0.000 1.001 140 G HN 0.919 nan 8.290 nan 0.000 0.445 141 T N 0.837 115.247 114.554 -0.240 0.000 2.754 141 T HA 0.780 5.132 4.350 0.002 0.000 0.296 141 T C 0.353 175.117 174.700 0.107 0.000 1.205 141 T CA -0.605 61.517 62.100 0.036 0.000 1.009 141 T CB 1.296 70.316 68.868 0.253 0.000 1.368 141 T HN 0.705 nan 8.240 nan 0.000 0.509 142 R N 0.282 120.941 120.500 0.266 0.000 2.691 142 R HA 0.556 4.898 4.340 0.002 0.000 0.259 142 R C 1.479 177.875 176.300 0.160 0.000 1.048 142 R CA -0.562 55.629 56.100 0.153 0.000 1.086 142 R CB 0.845 31.157 30.300 0.020 0.000 1.166 142 R HN 0.626 nan 8.270 nan 0.000 0.526 143 S N 1.210 116.937 115.700 0.044 0.000 2.356 143 S HA -0.149 4.322 4.470 0.002 0.000 0.223 143 S C 1.272 175.820 174.600 -0.087 0.000 1.032 143 S CA 1.524 59.691 58.200 -0.055 0.000 1.005 143 S CB -0.171 62.919 63.200 -0.183 0.000 0.867 143 S HN 0.566 nan 8.310 nan 0.000 0.449 144 E N 0.463 120.549 120.200 -0.191 0.000 2.401 144 E HA -0.095 4.256 4.350 0.002 0.000 0.199 144 E C 0.960 177.516 176.600 -0.075 0.000 1.023 144 E CA 0.837 57.128 56.400 -0.182 0.000 0.859 144 E CB -0.307 29.247 29.700 -0.243 0.000 0.780 144 E HN 0.607 nan 8.360 nan 0.000 0.523 145 Y N -0.239 120.109 120.300 0.080 0.000 2.509 145 Y HA 0.225 4.777 4.550 0.002 0.000 0.270 145 Y C 1.651 177.505 175.900 -0.078 0.000 1.103 145 Y CA -0.445 57.681 58.100 0.043 0.000 1.278 145 Y CB -0.335 38.272 38.460 0.246 0.000 1.087 145 Y HN -0.019 nan 8.280 nan 0.000 0.542 146 L N -0.360 120.944 121.223 0.135 0.000 1.990 146 L HA -0.291 4.050 4.340 0.002 0.000 0.213 146 L C 2.570 179.460 176.870 0.034 0.000 1.072 146 L CA 1.846 56.745 54.840 0.097 0.000 0.755 146 L CB -0.573 41.512 42.059 0.044 0.000 0.889 146 L HN 0.133 nan 8.230 nan 0.000 0.432 147 Q N -0.122 119.668 119.800 -0.017 0.000 2.046 147 Q HA -0.109 4.232 4.340 0.002 0.000 0.200 147 Q C -0.369 175.557 176.000 -0.122 0.000 0.975 147 Q CA 1.875 57.668 55.803 -0.016 0.000 0.836 147 Q CB -1.260 27.460 28.738 -0.030 0.000 0.896 147 Q HN 0.249 nan 8.270 nan 0.000 0.428 148 P HA -0.146 nan 4.420 nan 0.000 0.215 148 P C 1.422 178.259 177.300 -0.772 0.000 1.157 148 P CA 1.319 64.042 63.100 -0.629 0.000 0.863 148 P CB -0.356 30.632 31.700 -1.186 0.000 0.787 149 C N -0.917 117.820 119.300 -0.938 0.000 2.367 149 C HA -0.227 4.234 4.460 0.002 0.000 0.276 149 C C 2.496 177.488 174.990 0.004 0.000 1.195 149 C CA 1.052 59.798 59.018 -0.454 0.000 1.756 149 C CB -2.112 25.615 27.740 -0.022 0.000 2.046 149 C HN 0.183 nan 8.230 nan 0.000 0.453 150 F N 1.789 121.697 119.950 -0.069 0.000 2.202 150 F HA -0.080 4.448 4.527 0.002 0.000 0.301 150 F C 2.210 178.005 175.800 -0.007 0.000 1.082 150 F CA 2.271 60.273 58.000 0.003 0.000 1.313 150 F CB -0.762 38.229 39.000 -0.016 0.000 1.024 150 F HN 0.432 nan 8.300 nan 0.000 0.495 151 E N -0.198 119.828 120.200 -0.290 0.000 2.106 151 E HA -0.190 4.161 4.350 0.002 0.000 0.192 151 E C 1.811 178.303 176.600 -0.180 0.000 0.984 151 E CA 1.242 57.437 56.400 -0.343 0.000 0.806 151 E CB -0.197 29.378 29.700 -0.208 0.000 0.750 151 E HN 0.403 nan 8.360 nan 0.000 0.458 152 D N 0.891 121.257 120.400 -0.056 0.000 2.097 152 D HA -0.145 4.497 4.640 0.002 0.000 0.195 152 D C 2.081 178.444 176.300 0.104 0.000 0.989 152 D CA 0.799 54.847 54.000 0.080 0.000 0.827 152 D CB -0.310 40.629 40.800 0.232 0.000 0.966 152 D HN 0.106 nan 8.370 nan 0.000 0.456 153 L N 0.499 121.804 121.223 0.136 0.000 1.990 153 L HA -0.157 4.185 4.340 0.002 0.000 0.213 153 L C 2.537 179.484 176.870 0.128 0.000 1.072 153 L CA 1.660 56.630 54.840 0.217 0.000 0.755 153 L CB -0.899 41.345 42.059 0.309 0.000 0.889 153 L HN 0.127 nan 8.230 nan 0.000 0.432 154 G N -0.938 107.823 108.800 -0.065 0.000 2.498 154 G HA2 -0.226 3.735 3.960 0.002 0.000 0.219 154 G HA3 -0.226 3.735 3.960 0.002 0.000 0.219 154 G C 1.332 176.199 174.900 -0.055 0.000 1.119 154 G CA 0.606 45.630 45.100 -0.127 0.000 0.766 154 G HN 0.311 nan 8.290 nan 0.000 0.552 155 N N -0.389 118.298 118.700 -0.022 0.000 2.254 155 N HA 0.187 4.928 4.740 0.002 0.000 0.190 155 N C 0.795 176.339 175.510 0.057 0.000 1.107 155 N CA -0.243 52.812 53.050 0.009 0.000 0.869 155 N CB 0.248 38.736 38.487 0.002 0.000 0.983 155 N HN 0.220 nan 8.380 nan 0.000 0.487 156 L N 1.412 122.695 121.223 0.101 0.000 2.529 156 L HA -0.075 4.266 4.340 0.002 0.000 0.287 156 L C 1.994 178.926 176.870 0.103 0.000 1.241 156 L CA 0.275 55.197 54.840 0.136 0.000 0.857 156 L CB 0.629 42.822 42.059 0.223 0.000 1.113 156 L HN 0.225 nan 8.230 nan 0.000 0.504 157 E N 2.459 122.718 120.200 0.098 0.000 2.110 157 E HA -0.132 4.219 4.350 0.002 0.000 0.193 157 E C 0.356 176.998 176.600 0.069 0.000 0.988 157 E CA 0.917 57.361 56.400 0.074 0.000 0.804 157 E CB 0.171 29.914 29.700 0.071 0.000 0.745 157 E HN 0.498 nan 8.360 nan 0.000 0.458 158 I N 3.146 123.781 120.570 0.109 0.000 2.347 158 I HA 0.232 4.403 4.170 0.002 0.000 0.283 158 I C -2.307 173.860 176.117 0.083 0.000 1.058 158 I CA -2.333 59.007 61.300 0.067 0.000 1.202 158 I CB 1.415 39.482 38.000 0.112 0.000 1.386 158 I HN -0.027 nan 8.210 nan 0.000 0.475 159 P HA 0.332 nan 4.420 nan 0.000 0.282 159 P C -1.068 176.205 177.300 -0.045 0.000 1.249 159 P CA -0.249 62.894 63.100 0.071 0.000 0.806 159 P CB 0.800 32.524 31.700 0.040 0.000 0.984 160 F N 0.825 120.859 119.950 0.140 0.000 2.493 160 F HA 0.317 4.845 4.527 0.002 0.000 0.329 160 F C 0.774 176.690 175.800 0.193 0.000 1.126 160 F CA -0.381 57.708 58.000 0.148 0.000 0.937 160 F CB 1.501 40.579 39.000 0.130 0.000 1.146 160 F HN 0.181 nan 8.300 nan 0.000 0.442 161 D N 2.081 122.688 120.400 0.345 0.000 2.387 161 D HA 0.342 4.983 4.640 0.002 0.000 0.251 161 D C -0.115 176.357 176.300 0.288 0.000 1.141 161 D CA -0.242 53.993 54.000 0.391 0.000 0.987 161 D CB 1.236 42.239 40.800 0.338 0.000 1.116 161 D HN 0.166 nan 8.370 nan 0.000 0.491 162 I N 1.392 122.098 120.570 0.227 0.000 2.529 162 I HA 0.202 4.374 4.170 0.002 0.000 0.284 162 I C 1.415 177.548 176.117 0.026 0.000 1.082 162 I CA -0.273 61.055 61.300 0.046 0.000 1.406 162 I CB 0.325 38.267 38.000 -0.098 0.000 1.405 162 I HN 0.273 nan 8.210 nan 0.000 0.548 163 G N 4.208 112.975 108.800 -0.055 0.000 2.516 163 G HA2 0.467 4.428 3.960 0.002 0.000 0.276 163 G HA3 0.467 4.428 3.960 0.002 0.000 0.276 163 G C 0.072 174.880 174.900 -0.153 0.000 1.390 163 G CA -0.408 44.632 45.100 -0.101 0.000 1.050 163 G HN 0.796 nan 8.290 nan 0.000 0.519 164 G N -0.965 107.746 108.800 -0.148 0.000 2.371 164 G HA2 0.549 4.511 3.960 0.002 0.000 0.326 164 G HA3 0.549 4.511 3.960 0.002 0.000 0.326 164 G C -0.187 174.659 174.900 -0.091 0.000 1.127 164 G CA 0.546 45.555 45.100 -0.151 0.000 0.885 164 G HN 1.243 nan 8.290 nan 0.000 0.477 165 S N 0.432 116.084 115.700 -0.080 0.000 2.651 165 S HA 0.931 5.402 4.470 0.002 0.000 0.279 165 S C 0.366 174.952 174.600 -0.023 0.000 1.148 165 S CA 0.377 58.554 58.200 -0.040 0.000 0.837 165 S CB 1.587 64.768 63.200 -0.032 0.000 1.138 165 S HN 2.586 nan 8.310 nan 0.000 0.478 166 G N 1.016 109.827 108.800 0.019 0.000 2.568 166 G HA2 -0.118 3.844 3.960 0.002 0.000 0.222 166 G HA3 -0.118 3.844 3.960 0.002 0.000 0.222 166 G C -0.131 174.823 174.900 0.090 0.000 1.321 166 G CA -0.267 44.863 45.100 0.050 0.000 0.893 166 G HN 1.624 nan 8.290 nan 0.000 0.569 167 S N 2.595 118.353 115.700 0.096 0.000 4.120 167 S HA 0.473 4.944 4.470 0.002 0.000 0.196 167 S C 0.007 174.648 174.600 0.068 0.000 1.447 167 S CA 0.569 58.865 58.200 0.159 0.000 0.939 167 S CB -0.364 62.919 63.200 0.139 0.000 1.496 167 S HN 0.865 nan 8.310 nan 0.000 0.460 168 D N 0.214 120.656 120.400 0.069 0.000 2.732 168 D HA 0.285 4.926 4.640 0.002 0.000 0.292 168 D C -0.584 175.754 176.300 0.064 0.000 1.135 168 D CA -1.017 52.895 54.000 -0.148 0.000 1.071 168 D CB 0.378 41.041 40.800 -0.229 0.000 1.457 168 D HN 0.141 nan 8.370 nan 0.000 0.547 169 L N 0.867 121.998 121.223 -0.154 0.000 2.315 169 L HA 0.319 4.660 4.340 0.002 0.000 0.283 169 L C 0.176 177.042 176.870 -0.008 0.000 1.089 169 L CA -0.179 54.702 54.840 0.068 0.000 0.833 169 L CB 0.034 42.048 42.059 -0.075 0.000 1.170 169 L HN 0.237 nan 8.230 nan 0.000 0.442 170 R N 2.727 123.267 120.500 0.066 0.000 2.707 170 R HA 0.215 4.556 4.340 0.002 0.000 0.270 170 R C -0.063 176.230 176.300 -0.010 0.000 1.083 170 R CA -0.422 55.679 56.100 0.001 0.000 1.182 170 R CB -0.230 30.077 30.300 0.011 0.000 1.084 170 R HN 0.640 nan 8.270 nan 0.000 0.528 171 T N 4.518 119.045 114.554 -0.043 0.000 2.822 171 T HA 0.062 4.414 4.350 0.002 0.000 0.288 171 T C -2.047 172.648 174.700 -0.008 0.000 0.991 171 T CA -0.457 61.618 62.100 -0.043 0.000 1.176 171 T CB 0.019 68.860 68.868 -0.045 0.000 0.951 171 T HN 0.267 nan 8.240 nan 0.000 0.526 172 P HA 0.355 nan 4.420 nan 0.000 0.274 172 P C -0.588 176.686 177.300 -0.044 0.000 1.237 172 P CA -0.560 62.548 63.100 0.014 0.000 0.793 172 P CB 0.768 32.491 31.700 0.038 0.000 0.977 173 S N -0.287 115.386 115.700 -0.046 0.000 2.651 173 S HA 0.921 5.392 4.470 0.002 0.000 0.279 173 S C -1.445 173.089 174.600 -0.111 0.000 1.148 173 S CA -0.879 57.232 58.200 -0.149 0.000 0.837 173 S CB 1.780 64.906 63.200 -0.122 0.000 1.138 173 S HN 0.551 nan 8.310 nan 0.000 0.478 174 A N 0.346 123.038 122.820 -0.214 0.000 2.549 174 A HA 0.715 5.036 4.320 0.002 0.000 0.297 174 A C 0.229 177.762 177.584 -0.086 0.000 1.061 174 A CA -0.541 51.430 52.037 -0.109 0.000 0.690 174 A CB 0.411 19.351 19.000 -0.101 0.000 1.287 174 A HN 2.057 nan 8.150 nan 0.000 0.402 175 C N 2.007 121.316 119.300 0.015 0.000 2.705 175 C HA 0.394 4.855 4.460 0.002 0.000 0.365 175 C C 2.209 177.250 174.990 0.085 0.000 1.353 175 C CA 0.149 59.225 59.018 0.096 0.000 2.339 175 C CB -0.631 27.157 27.740 0.081 0.000 2.576 175 C HN 1.150 nan 8.230 nan 0.000 0.716 176 M N 1.733 121.438 119.600 0.174 0.000 2.331 176 M HA 0.094 4.576 4.480 0.002 0.000 0.260 176 M C 1.310 177.671 176.300 0.102 0.000 1.072 176 M CA 1.868 57.312 55.300 0.240 0.000 1.065 176 M CB -2.037 30.727 32.600 0.274 0.000 1.392 176 M HN 1.400 nan 8.290 nan 0.000 0.427 177 G N 2.411 111.221 108.800 0.016 0.000 2.660 177 G HA2 -0.307 3.654 3.960 0.002 0.000 0.338 177 G HA3 -0.307 3.654 3.960 0.002 0.000 0.338 177 G C -1.427 173.453 174.900 -0.033 0.000 1.336 177 G CA 0.664 45.731 45.100 -0.055 0.000 0.990 177 G HN 0.472 nan 8.290 nan 0.000 0.537 178 P HA 0.089 nan 4.420 nan 0.000 0.234 178 P C 1.591 178.857 177.300 -0.057 0.000 1.167 178 P CA 1.895 64.970 63.100 -0.042 0.000 0.763 178 P CB -0.318 31.359 31.700 -0.038 0.000 0.835 179 A N -0.177 122.592 122.820 -0.085 0.000 1.969 179 A HA -0.041 4.280 4.320 0.002 0.000 0.218 179 A C 2.068 179.642 177.584 -0.017 0.000 1.169 179 A CA 1.321 53.275 52.037 -0.139 0.000 0.635 179 A CB -0.776 17.983 19.000 -0.402 0.000 0.810 179 A HN 0.248 nan 8.150 nan 0.000 0.445 180 L N -3.342 117.905 121.223 0.039 0.000 3.406 180 L HA 0.198 4.539 4.340 0.002 0.000 0.309 180 L C 0.111 176.978 176.870 -0.005 0.000 1.159 180 L CA -0.412 54.460 54.840 0.054 0.000 1.122 180 L CB 0.701 42.841 42.059 0.135 0.000 1.633 180 L HN 0.292 nan 8.230 nan 0.000 0.607 181 C N 2.210 121.497 119.300 -0.021 0.000 2.329 181 C HA 0.252 4.713 4.460 0.002 0.000 0.329 181 C C 1.677 176.625 174.990 -0.069 0.000 1.275 181 C CA -0.432 58.533 59.018 -0.087 0.000 1.726 181 C CB 0.875 28.575 27.740 -0.068 0.000 2.291 181 C HN 0.488 nan 8.230 nan 0.000 0.514 182 E N 3.500 123.622 120.200 -0.131 0.000 2.502 182 E HA -0.056 4.296 4.350 0.002 0.000 0.194 182 E C 0.555 177.293 176.600 0.229 0.000 1.062 182 E CA 0.737 57.148 56.400 0.018 0.000 0.867 182 E CB -0.157 29.558 29.700 0.025 0.000 0.888 182 E HN 0.720 nan 8.360 nan 0.000 0.510 183 F N 1.791 121.738 119.950 -0.005 0.000 2.754 183 F HA 0.368 4.896 4.527 0.002 0.000 0.297 183 F C 1.317 177.118 175.800 0.003 0.000 1.122 183 F CA -1.136 56.861 58.000 -0.005 0.000 1.400 183 F CB -0.766 38.248 39.000 0.023 0.000 1.117 183 F HN -0.082 nan 8.300 nan 0.000 0.587 184 A N -0.267 122.652 122.820 0.165 0.000 2.561 184 A HA 0.025 4.346 4.320 0.002 0.000 0.251 184 A C 1.049 178.669 177.584 0.061 0.000 1.062 184 A CA 0.126 52.193 52.037 0.049 0.000 0.761 184 A CB -0.477 18.515 19.000 -0.014 0.000 0.986 184 A HN 0.477 nan 8.150 nan 0.000 0.510 185 C N 2.081 121.422 119.300 0.068 0.000 2.791 185 C HA 0.438 4.899 4.460 0.002 0.000 0.270 185 C C 0.141 175.279 174.990 0.246 0.000 1.257 185 C CA 0.415 59.540 59.018 0.179 0.000 1.699 185 C CB -2.430 25.493 27.740 0.304 0.000 1.904 185 C HN 0.854 nan 8.230 nan 0.000 0.603 186 Y N -2.757 117.594 120.300 0.085 0.000 2.702 186 Y HA 0.475 5.027 4.550 0.002 0.000 0.336 186 Y C -1.222 174.708 175.900 0.050 0.000 1.203 186 Y CA -1.479 56.662 58.100 0.069 0.000 1.072 186 Y CB 0.053 38.544 38.460 0.052 0.000 1.327 186 Y HN -0.146 nan 8.280 nan 0.000 0.456 187 D N 2.071 122.621 120.400 0.251 0.000 2.470 187 D HA 0.120 4.761 4.640 0.002 0.000 0.226 187 D C 1.242 177.612 176.300 0.116 0.000 1.196 187 D CA 0.835 54.903 54.000 0.112 0.000 0.979 187 D CB 0.856 41.737 40.800 0.135 0.000 1.059 187 D HN 0.801 nan 8.370 nan 0.000 0.515 188 T N 0.993 115.484 114.554 -0.105 0.000 2.759 188 T HA -0.181 4.170 4.350 0.002 0.000 0.269 188 T C 2.184 176.877 174.700 -0.011 0.000 1.042 188 T CA 0.675 62.729 62.100 -0.077 0.000 1.140 188 T CB -0.275 68.458 68.868 -0.225 0.000 0.864 188 T HN 0.382 nan 8.240 nan 0.000 0.455 189 L N 0.479 121.676 121.223 -0.044 0.000 2.083 189 L HA 0.004 4.346 4.340 0.002 0.000 0.209 189 L C 3.006 179.876 176.870 -0.001 0.000 1.083 189 L CA 1.698 56.505 54.840 -0.056 0.000 0.752 189 L CB -0.665 41.323 42.059 -0.119 0.000 0.899 189 L HN 0.294 nan 8.230 nan 0.000 0.433 190 E N 0.897 121.121 120.200 0.039 0.000 2.046 190 E HA -0.205 4.146 4.350 0.002 0.000 0.190 190 E C 2.007 178.663 176.600 0.094 0.000 0.982 190 E CA 0.919 57.389 56.400 0.116 0.000 0.800 190 E CB -0.226 29.576 29.700 0.170 0.000 0.756 190 E HN 0.217 nan 8.360 nan 0.000 0.449 191 L N 0.550 121.738 121.223 -0.060 0.000 2.012 191 L HA -0.186 4.155 4.340 0.002 0.000 0.210 191 L C 2.503 179.288 176.870 -0.143 0.000 1.073 191 L CA 2.264 56.877 54.840 -0.379 0.000 0.748 191 L CB -1.214 40.578 42.059 -0.444 0.000 0.891 191 L HN 0.484 nan 8.230 nan 0.000 0.431 192 C N -1.223 118.056 119.300 -0.034 0.000 2.413 192 C HA -0.237 4.225 4.460 0.002 0.000 0.277 192 C C 2.738 177.743 174.990 0.025 0.000 1.265 192 C CA 1.079 60.092 59.018 -0.008 0.000 1.752 192 C CB -1.205 26.516 27.740 -0.031 0.000 1.998 192 C HN 0.717 nan 8.230 nan 0.000 0.489 193 Y N 1.421 121.685 120.300 -0.061 0.000 2.184 193 Y HA -0.014 4.537 4.550 0.002 0.000 0.290 193 Y C 2.317 178.206 175.900 -0.018 0.000 1.129 193 Y CA 2.206 60.278 58.100 -0.047 0.000 1.144 193 Y CB -0.839 37.592 38.460 -0.049 0.000 0.995 193 Y HN 0.378 nan 8.280 nan 0.000 0.513 194 D N 0.153 120.543 120.400 -0.017 0.000 2.123 194 D HA -0.207 4.434 4.640 0.002 0.000 0.196 194 D C 2.188 178.414 176.300 -0.124 0.000 0.992 194 D CA 1.569 55.536 54.000 -0.055 0.000 0.833 194 D CB -0.104 40.815 40.800 0.198 0.000 0.954 194 D HN 0.460 nan 8.370 nan 0.000 0.455 195 L N 0.267 121.453 121.223 -0.062 0.000 2.027 195 L HA -0.144 4.197 4.340 0.002 0.000 0.206 195 L C 2.734 179.616 176.870 0.020 0.000 1.074 195 L CA 1.210 56.070 54.840 0.034 0.000 0.745 195 L CB -0.654 41.468 42.059 0.105 0.000 0.898 195 L HN 0.044 nan 8.230 nan 0.000 0.433 196 T N -0.311 114.201 114.554 -0.071 0.000 2.665 196 T HA -0.222 4.129 4.350 0.002 0.000 0.268 196 T C 1.965 176.540 174.700 -0.208 0.000 1.035 196 T CA 1.388 63.416 62.100 -0.120 0.000 1.151 196 T CB -0.108 68.676 68.868 -0.139 0.000 0.862 196 T HN 0.125 nan 8.240 nan 0.000 0.438 197 M N 1.149 120.524 119.600 -0.375 0.000 2.099 197 M HA -0.035 4.446 4.480 0.002 0.000 0.262 197 M C 2.636 178.781 176.300 -0.258 0.000 1.067 197 M CA 1.483 56.565 55.300 -0.363 0.000 1.124 197 M CB -1.933 30.338 32.600 -0.547 0.000 1.353 197 M HN 0.223 nan 8.290 nan 0.000 0.410 198 T N -0.199 114.165 114.554 -0.318 0.000 2.720 198 T HA -0.178 4.173 4.350 0.002 0.000 0.268 198 T C 0.929 175.306 174.700 -0.539 0.000 1.037 198 T CA 1.436 63.241 62.100 -0.491 0.000 1.144 198 T CB -0.374 68.054 68.868 -0.734 0.000 0.864 198 T HN 0.402 nan 8.240 nan 0.000 0.444 199 Y N 1.119 121.408 120.300 -0.018 0.000 2.756 199 Y HA 0.305 4.856 4.550 0.002 0.000 0.300 199 Y C 1.953 177.776 175.900 -0.128 0.000 1.113 199 Y CA -0.817 57.270 58.100 -0.021 0.000 1.291 199 Y CB -0.006 38.500 38.460 0.077 0.000 1.175 199 Y HN -0.002 nan 8.280 nan 0.000 0.534 200 Q N 0.768 120.540 119.800 -0.046 0.000 2.197 200 Q HA -0.283 4.059 4.340 0.002 0.000 0.211 200 Q C 1.418 177.357 176.000 -0.101 0.000 0.993 200 Q CA 2.228 57.969 55.803 -0.103 0.000 0.883 200 Q CB -0.110 28.648 28.738 0.033 0.000 0.916 200 Q HN 0.634 nan 8.270 nan 0.000 0.418 201 D N 0.073 120.454 120.400 -0.033 0.000 2.097 201 D HA -0.138 4.503 4.640 0.002 0.000 0.197 201 D C 1.473 177.650 176.300 -0.203 0.000 0.984 201 D CA 1.153 55.123 54.000 -0.049 0.000 0.826 201 D CB 0.141 40.931 40.800 -0.017 0.000 0.973 201 D HN 0.121 nan 8.370 nan 0.000 0.460 202 E N -0.263 119.771 120.200 -0.276 0.000 2.209 202 E HA -0.104 4.247 4.350 0.002 0.000 0.196 202 E C 1.905 178.134 176.600 -0.619 0.000 0.993 202 E CA 0.382 56.408 56.400 -0.623 0.000 0.819 202 E CB -0.160 29.128 29.700 -0.687 0.000 0.745 202 E HN 0.369 nan 8.360 nan 0.000 0.477 203 L N -0.224 120.746 121.223 -0.422 0.000 2.034 203 L HA -0.116 4.225 4.340 0.002 0.000 0.203 203 L C 2.048 178.643 176.870 -0.459 0.000 1.074 203 L CA 1.342 55.918 54.840 -0.440 0.000 0.748 203 L CB -0.106 41.643 42.059 -0.516 0.000 0.905 203 L HN 0.208 nan 8.230 nan 0.000 0.439 204 H N 0.145 118.995 119.070 -0.367 0.000 2.495 204 H HA 0.102 4.659 4.556 0.002 0.000 0.287 204 H C 0.363 175.527 175.328 -0.274 0.000 1.033 204 H CA 0.752 56.506 56.048 -0.490 0.000 1.307 204 H CB 0.087 29.399 29.762 -0.750 0.000 1.401 204 H HN 0.290 nan 8.280 nan 0.000 0.555 205 R N 1.003 121.419 120.500 -0.139 0.000 2.513 205 R HA 0.253 4.595 4.340 0.002 0.000 0.283 205 R C -2.765 173.381 176.300 -0.256 0.000 1.535 205 R CA -1.829 54.192 56.100 -0.133 0.000 1.315 205 R CB 1.505 31.754 30.300 -0.085 0.000 1.163 205 R HN 0.016 nan 8.270 nan 0.000 0.573 206 P HA 0.020 nan 4.420 nan 0.000 0.263 206 P C 0.055 177.178 177.300 -0.295 0.000 1.195 206 P CA 0.188 63.118 63.100 -0.283 0.000 0.762 206 P CB 0.692 32.309 31.700 -0.139 0.000 0.799 207 M N 0.636 119.955 119.600 -0.468 0.000 2.314 207 M HA 0.190 4.671 4.480 0.002 0.000 0.383 207 M C -0.782 175.380 176.300 -0.230 0.000 0.984 207 M CA 0.154 55.241 55.300 -0.355 0.000 0.982 207 M CB 0.161 32.523 32.600 -0.396 0.000 1.745 207 M HN 0.330 nan 8.290 nan 0.000 0.600 208 W N 1.179 122.316 121.300 -0.271 0.000 2.594 208 W HA 0.432 5.093 4.660 0.002 0.000 0.365 208 W C -1.661 174.550 176.519 -0.514 0.000 1.196 208 W CA -1.670 55.372 57.345 -0.506 0.000 1.258 208 W CB -0.756 28.320 29.460 -0.640 0.000 1.405 208 W HN -0.138 nan 8.180 nan 0.000 0.640 209 P HA -0.070 nan 4.420 nan 0.000 0.233 209 P C -0.351 176.878 177.300 -0.119 0.000 1.167 209 P CA 1.668 64.538 63.100 -0.383 0.000 0.770 209 P CB 0.480 31.825 31.700 -0.592 0.000 0.837 210 Y N -0.938 119.298 120.300 -0.107 0.000 2.955 210 Y HA 0.259 4.810 4.550 0.002 0.000 0.330 210 Y C -0.892 175.269 175.900 0.434 0.000 1.480 210 Y CA -2.117 56.089 58.100 0.176 0.000 1.096 210 Y CB 0.496 39.116 38.460 0.266 0.000 1.828 210 Y HN -0.367 nan 8.280 nan 0.000 0.428 211 K N 1.418 122.030 120.400 0.353 0.000 2.098 211 K HA 0.596 4.918 4.320 0.002 0.000 0.257 211 K C -1.706 175.070 176.600 0.293 0.000 0.999 211 K CA -0.307 56.113 56.287 0.222 0.000 0.924 211 K CB 1.864 34.308 32.500 -0.094 0.000 1.028 211 K HN 0.456 nan 8.250 nan 0.000 0.466 212 F N 0.691 120.707 119.950 0.111 0.000 2.588 212 F HA 0.384 4.912 4.527 0.002 0.000 0.318 212 F C -1.416 174.390 175.800 0.011 0.000 1.155 212 F CA -0.721 57.263 58.000 -0.027 0.000 0.967 212 F CB 2.125 41.088 39.000 -0.062 0.000 1.236 212 F HN 0.519 nan 8.300 nan 0.000 0.455 213 K N 6.701 126.969 120.400 -0.219 0.000 2.270 213 K HA 0.700 5.022 4.320 0.002 0.000 0.255 213 K C -1.313 175.266 176.600 -0.036 0.000 0.936 213 K CA -0.630 55.619 56.287 -0.063 0.000 0.809 213 K CB 2.508 34.936 32.500 -0.120 0.000 1.131 213 K HN 0.534 nan 8.250 nan 0.000 0.427 214 I N 2.724 123.359 120.570 0.109 0.000 2.436 214 I HA 0.355 4.526 4.170 0.002 0.000 0.289 214 I C -0.692 175.482 176.117 0.096 0.000 1.010 214 I CA -0.728 60.672 61.300 0.166 0.000 1.098 214 I CB 1.774 39.929 38.000 0.258 0.000 1.266 214 I HN 0.363 nan 8.210 nan 0.000 0.434 215 K N 4.710 125.156 120.400 0.076 0.000 2.385 215 K HA 0.696 5.017 4.320 0.002 0.000 0.248 215 K C -1.592 175.051 176.600 0.072 0.000 0.955 215 K CA -0.636 55.685 56.287 0.056 0.000 0.816 215 K CB 2.483 35.006 32.500 0.037 0.000 1.250 215 K HN 0.497 nan 8.250 nan 0.000 0.434 216 C N 2.272 121.618 119.300 0.077 0.000 2.321 216 C HA 0.659 5.120 4.460 0.002 0.000 0.323 216 C C -0.102 174.934 174.990 0.077 0.000 1.191 216 C CA -0.927 58.175 59.018 0.141 0.000 1.455 216 C CB 0.103 27.939 27.740 0.160 0.000 2.083 216 C HN 0.798 nan 8.230 nan 0.000 0.442 217 A N 2.169 125.040 122.820 0.085 0.000 2.304 217 A HA 0.656 4.977 4.320 0.002 0.000 0.323 217 A C 1.234 178.752 177.584 -0.110 0.000 1.195 217 A CA 0.207 52.250 52.037 0.009 0.000 0.826 217 A CB 0.660 19.688 19.000 0.047 0.000 1.184 217 A HN 1.097 nan 8.150 nan 0.000 0.496 218 G N 0.721 109.405 108.800 -0.194 0.000 2.469 218 G HA2 -0.011 3.950 3.960 0.002 0.000 0.220 218 G HA3 -0.011 3.950 3.960 0.002 0.000 0.220 218 G C 0.840 175.707 174.900 -0.056 0.000 1.136 218 G CA 1.703 46.637 45.100 -0.276 0.000 0.759 218 G HN 1.889 nan 8.290 nan 0.000 0.562 219 C N -4.847 114.493 119.300 0.067 0.000 3.320 219 C HA 0.648 5.110 4.460 0.002 0.000 0.335 219 C C -2.294 172.774 174.990 0.131 0.000 1.430 219 C CA -1.278 57.835 59.018 0.158 0.000 1.271 219 C CB 1.226 29.106 27.740 0.234 0.000 1.609 219 C HN 0.021 nan 8.230 nan 0.000 0.457 220 P HA -0.041 nan 4.420 nan 0.000 0.226 220 P C 1.053 178.398 177.300 0.076 0.000 1.146 220 P CA 1.390 64.531 63.100 0.067 0.000 0.773 220 P CB -0.072 31.641 31.700 0.023 0.000 0.772 221 N N -0.349 118.419 118.700 0.112 0.000 2.289 221 N HA -0.134 4.607 4.740 0.002 0.000 0.184 221 N C 0.278 175.843 175.510 0.090 0.000 1.016 221 N CA 1.146 54.265 53.050 0.115 0.000 0.872 221 N CB -0.884 37.705 38.487 0.170 0.000 0.973 221 N HN 0.090 nan 8.380 nan 0.000 0.433 222 D N -1.160 119.291 120.400 0.084 0.000 2.760 222 D HA -0.157 4.484 4.640 0.002 0.000 0.244 222 D C -0.008 176.334 176.300 0.070 0.000 1.123 222 D CA 0.086 54.124 54.000 0.065 0.000 0.719 222 D CB -1.507 39.320 40.800 0.045 0.000 1.045 222 D HN 0.254 nan 8.370 nan 0.000 0.426 223 C N 0.119 119.469 119.300 0.083 0.000 2.485 223 C HA 0.061 4.522 4.460 0.002 0.000 0.283 223 C C 2.088 177.144 174.990 0.110 0.000 1.478 223 C CA 0.560 59.633 59.018 0.092 0.000 1.741 223 C CB -1.390 26.409 27.740 0.098 0.000 1.675 223 C HN 0.549 nan 8.230 nan 0.000 0.573 224 V N -3.239 116.739 119.914 0.107 0.000 3.070 224 V HA 0.624 4.745 4.120 0.002 0.000 0.345 224 V C 1.060 177.205 176.094 0.085 0.000 1.403 224 V CA 0.208 62.588 62.300 0.133 0.000 1.155 224 V CB -1.135 30.783 31.823 0.158 0.000 1.140 224 V HN 0.387 nan 8.190 nan 0.000 0.505 225 A N 1.395 124.251 122.820 0.060 0.000 2.665 225 A HA -0.267 4.054 4.320 0.002 0.000 0.301 225 A C 1.996 179.591 177.584 0.018 0.000 1.509 225 A CA 1.375 53.432 52.037 0.034 0.000 0.789 225 A CB -1.966 17.052 19.000 0.030 0.000 1.024 225 A HN 1.838 nan 8.150 nan 0.000 0.460 226 S N 0.481 116.192 115.700 0.018 0.000 2.382 226 S HA -0.260 4.211 4.470 0.002 0.000 0.228 226 S C 1.746 176.320 174.600 -0.042 0.000 1.027 226 S CA 1.408 59.604 58.200 -0.006 0.000 0.991 226 S CB -0.426 62.776 63.200 0.003 0.000 0.823 226 S HN 1.137 nan 8.310 nan 0.000 0.469 227 K N 1.144 121.523 120.400 -0.035 0.000 2.365 227 K HA 0.258 4.579 4.320 0.002 0.000 0.199 227 K C 1.969 178.540 176.600 -0.050 0.000 1.045 227 K CA 0.997 57.252 56.287 -0.053 0.000 0.962 227 K CB -0.313 32.168 32.500 -0.032 0.000 0.759 227 K HN 0.442 nan 8.250 nan 0.000 0.469 228 A N 2.351 125.149 122.820 -0.036 0.000 2.035 228 A HA 0.035 4.356 4.320 0.002 0.000 0.208 228 A C 1.605 179.157 177.584 -0.054 0.000 1.206 228 A CA 0.018 52.035 52.037 -0.034 0.000 0.773 228 A CB 0.031 19.021 19.000 -0.016 0.000 0.878 228 A HN 0.410 nan 8.150 nan 0.000 0.469 229 R N 0.183 120.651 120.500 -0.053 0.000 2.690 229 R HA 0.302 4.643 4.340 0.002 0.000 0.419 229 R C -0.622 175.627 176.300 -0.085 0.000 1.090 229 R CA 0.493 56.555 56.100 -0.063 0.000 1.064 229 R CB -0.104 30.177 30.300 -0.032 0.000 1.391 229 R HN 0.332 nan 8.270 nan 0.000 0.586 230 S N -1.135 114.492 115.700 -0.122 0.000 2.556 230 S HA 0.286 4.757 4.470 0.002 0.000 0.271 230 S C -0.548 173.887 174.600 -0.274 0.000 1.135 230 S CA -0.799 57.299 58.200 -0.169 0.000 0.858 230 S CB 2.098 65.243 63.200 -0.092 0.000 1.114 230 S HN 0.072 nan 8.310 nan 0.000 0.468 231 D N -0.099 120.031 120.400 -0.450 0.000 2.347 231 D HA 0.225 4.866 4.640 0.002 0.000 0.215 231 D C -0.546 175.482 176.300 -0.454 0.000 0.976 231 D CA 0.956 54.567 54.000 -0.648 0.000 0.884 231 D CB 0.044 40.075 40.800 -1.282 0.000 0.915 231 D HN 0.435 nan 8.370 nan 0.000 0.526 232 F N 0.491 120.167 119.950 -0.457 0.000 3.228 232 F HA 0.460 4.989 4.527 0.002 0.000 0.385 232 F C -1.424 174.281 175.800 -0.158 0.000 1.247 232 F CA -0.931 56.916 58.000 -0.255 0.000 1.211 232 F CB 0.887 39.842 39.000 -0.075 0.000 1.719 232 F HN -0.236 nan 8.300 nan 0.000 0.630 233 A N 6.795 129.422 122.820 -0.321 0.000 2.260 233 A HA 0.685 5.006 4.320 0.002 0.000 0.312 233 A C -0.559 176.873 177.584 -0.255 0.000 1.321 233 A CA -0.429 51.488 52.037 -0.199 0.000 0.928 233 A CB 0.020 18.925 19.000 -0.159 0.000 1.158 233 A HN 0.635 nan 8.150 nan 0.000 0.542 234 I N 4.269 124.763 120.570 -0.125 0.000 2.287 234 I HA 0.253 4.424 4.170 0.002 0.000 0.290 234 I C -0.528 175.628 176.117 0.066 0.000 1.069 234 I CA 0.222 61.454 61.300 -0.114 0.000 1.237 234 I CB 0.422 38.380 38.000 -0.071 0.000 1.418 234 I HN 0.475 nan 8.210 nan 0.000 0.481 235 I N 5.563 126.147 120.570 0.023 0.000 2.355 235 I HA 0.346 4.517 4.170 0.002 0.000 0.288 235 I C 1.050 177.274 176.117 0.179 0.000 0.999 235 I CA -0.679 60.686 61.300 0.107 0.000 1.163 235 I CB 1.450 39.463 38.000 0.021 0.000 1.316 235 I HN 0.582 nan 8.210 nan 0.000 0.454 236 G N 3.851 112.856 108.800 0.342 0.000 2.287 236 G HA2 0.266 4.227 3.960 0.002 0.000 0.235 236 G HA3 0.266 4.227 3.960 0.002 0.000 0.235 236 G C -0.127 174.904 174.900 0.219 0.000 1.258 236 G CA 0.379 45.687 45.100 0.347 0.000 0.884 236 G HN 0.611 nan 8.290 nan 0.000 0.518 237 T N 1.284 115.981 114.554 0.237 0.000 2.645 237 T HA 0.703 5.054 4.350 0.002 0.000 0.300 237 T C -1.720 173.236 174.700 0.428 0.000 1.210 237 T CA -0.388 61.819 62.100 0.178 0.000 1.034 237 T CB 0.849 69.709 68.868 -0.015 0.000 1.537 237 T HN 1.093 nan 8.240 nan 0.000 0.492 238 W N 0.169 121.590 121.300 0.202 0.000 3.042 238 W HA 0.779 5.440 4.660 0.002 0.000 0.342 238 W C -0.280 176.284 176.519 0.074 0.000 1.240 238 W CA -0.843 56.611 57.345 0.182 0.000 1.166 238 W CB 0.921 30.441 29.460 0.100 0.000 1.469 238 W HN 0.540 nan 8.180 nan 0.000 0.579 239 K N -0.152 120.363 120.400 0.193 0.000 2.425 239 K HA 0.038 4.359 4.320 0.002 0.000 0.201 239 K C 0.023 176.658 176.600 0.059 0.000 1.128 239 K CA 0.261 56.508 56.287 -0.065 0.000 1.000 239 K CB 0.444 32.741 32.500 -0.339 0.000 0.961 239 K HN 0.579 nan 8.250 nan 0.000 0.555 240 D N 0.081 120.615 120.400 0.224 0.000 2.494 240 D HA 0.102 4.743 4.640 0.002 0.000 0.256 240 D C -0.240 176.208 176.300 0.246 0.000 1.197 240 D CA -0.368 53.730 54.000 0.163 0.000 1.096 240 D CB -0.146 40.707 40.800 0.089 0.000 1.191 240 D HN -0.303 nan 8.370 nan 0.000 0.608 241 D N -0.305 120.170 120.400 0.126 0.000 2.210 241 D HA 0.326 4.967 4.640 0.002 0.000 0.249 241 D C 0.153 176.462 176.300 0.015 0.000 1.078 241 D CA -0.387 53.673 54.000 0.099 0.000 0.875 241 D CB 1.054 41.882 40.800 0.048 0.000 1.175 241 D HN 0.256 nan 8.370 nan 0.000 0.440 242 I N 2.220 122.811 120.570 0.036 0.000 2.752 242 I HA -0.140 4.031 4.170 0.002 0.000 0.289 242 I C 1.027 177.082 176.117 -0.102 0.000 1.197 242 I CA 0.621 61.847 61.300 -0.122 0.000 1.432 242 I CB 0.281 38.267 38.000 -0.022 0.000 1.359 242 I HN -0.005 nan 8.210 nan 0.000 0.571 243 K N 5.815 126.123 120.400 -0.154 0.000 2.234 243 K HA 0.477 4.798 4.320 0.002 0.000 0.282 243 K C -0.985 175.577 176.600 -0.062 0.000 1.039 243 K CA -0.494 55.740 56.287 -0.089 0.000 0.928 243 K CB 1.585 34.029 32.500 -0.094 0.000 1.039 243 K HN 0.296 nan 8.250 nan 0.000 0.470 244 V N 2.885 122.784 119.914 -0.025 0.000 2.443 244 V HA 0.049 4.170 4.120 0.002 0.000 0.293 244 V C -0.627 175.474 176.094 0.012 0.000 1.021 244 V CA -0.884 61.412 62.300 -0.006 0.000 0.848 244 V CB 1.624 33.454 31.823 0.011 0.000 0.998 244 V HN 0.737 nan 8.190 nan 0.000 0.424 245 D N 4.322 124.732 120.400 0.017 0.000 2.441 245 D HA 0.165 4.806 4.640 0.002 0.000 0.221 245 D C 1.102 177.427 176.300 0.042 0.000 1.156 245 D CA -0.200 53.816 54.000 0.026 0.000 0.896 245 D CB 1.409 42.223 40.800 0.022 0.000 1.028 245 D HN 0.467 nan 8.370 nan 0.000 0.509 246 Q N 2.342 122.175 119.800 0.056 0.000 2.135 246 Q HA -0.178 4.164 4.340 0.002 0.000 0.204 246 Q C 1.607 177.665 176.000 0.097 0.000 0.981 246 Q CA 1.164 57.023 55.803 0.092 0.000 0.856 246 Q CB 0.142 28.940 28.738 0.100 0.000 0.902 246 Q HN 0.723 nan 8.270 nan 0.000 0.425 247 E N 0.142 120.381 120.200 0.065 0.000 2.216 247 E HA -0.037 4.314 4.350 0.002 0.000 0.192 247 E C 1.811 178.429 176.600 0.030 0.000 0.988 247 E CA 0.944 57.379 56.400 0.058 0.000 0.834 247 E CB -0.264 29.461 29.700 0.042 0.000 0.772 247 E HN 0.184 nan 8.360 nan 0.000 0.479 248 A N 1.897 124.726 122.820 0.015 0.000 1.933 248 A HA -0.085 4.236 4.320 0.002 0.000 0.218 248 A C 2.567 180.151 177.584 -0.000 0.000 1.175 248 A CA 1.540 53.562 52.037 -0.024 0.000 0.628 248 A CB -0.767 18.233 19.000 0.000 0.000 0.814 248 A HN 0.151 nan 8.150 nan 0.000 0.444 249 V N 0.029 119.965 119.914 0.037 0.000 2.343 249 V HA -0.299 3.823 4.120 0.002 0.000 0.247 249 V C 2.426 178.449 176.094 -0.119 0.000 1.051 249 V CA 2.409 64.682 62.300 -0.045 0.000 1.036 249 V CB -0.744 30.998 31.823 -0.136 0.000 0.654 249 V HN 0.554 nan 8.190 nan 0.000 0.451 250 K N 0.091 120.505 120.400 0.023 0.000 2.009 250 K HA -0.264 4.057 4.320 0.002 0.000 0.210 250 K C 2.235 178.860 176.600 0.043 0.000 1.049 250 K CA 1.926 58.277 56.287 0.107 0.000 0.929 250 K CB -0.278 32.315 32.500 0.154 0.000 0.714 250 K HN 0.426 nan 8.250 nan 0.000 0.440 251 E N 0.390 120.593 120.200 0.004 0.000 2.097 251 E HA -0.226 4.125 4.350 0.002 0.000 0.196 251 E C 1.730 178.325 176.600 -0.009 0.000 1.000 251 E CA 1.600 57.999 56.400 -0.001 0.000 0.804 251 E CB -0.299 29.359 29.700 -0.070 0.000 0.740 251 E HN 0.307 nan 8.360 nan 0.000 0.454 252 Y N 0.130 120.365 120.300 -0.108 0.000 2.128 252 Y HA -0.086 4.465 4.550 0.002 0.000 0.284 252 Y C 2.396 177.904 175.900 -0.653 0.000 1.154 252 Y CA 1.370 59.229 58.100 -0.403 0.000 1.149 252 Y CB -0.988 37.224 38.460 -0.413 0.000 0.976 252 Y HN 0.199 nan 8.280 nan 0.000 0.505 253 A N -0.605 122.059 122.820 -0.260 0.000 2.121 253 A HA -0.135 4.186 4.320 0.002 0.000 0.218 253 A C 2.333 179.881 177.584 -0.060 0.000 1.154 253 A CA 1.490 53.389 52.037 -0.230 0.000 0.679 253 A CB -0.972 17.967 19.000 -0.102 0.000 0.795 253 A HN 0.499 nan 8.150 nan 0.000 0.458 254 S N -0.915 114.784 115.700 -0.002 0.000 2.447 254 S HA -0.108 4.363 4.470 0.002 0.000 0.233 254 S C 1.519 176.229 174.600 0.184 0.000 1.006 254 S CA 0.966 59.238 58.200 0.120 0.000 0.957 254 S CB -0.535 62.773 63.200 0.180 0.000 0.773 254 S HN 1.039 nan 8.310 nan 0.000 0.507 255 W N -0.466 120.868 121.300 0.056 0.000 2.340 255 W HA 0.507 5.168 4.660 0.001 0.000 0.250 255 W C 0.047 176.596 176.519 0.049 0.000 0.952 255 W CA -0.665 56.710 57.345 0.050 0.000 1.219 255 W CB -0.016 29.471 29.460 0.044 0.000 0.921 255 W HN 0.175 nan 8.180 nan 0.000 0.603 256 M N 3.662 122.812 119.600 -0.750 0.000 2.238 256 M HA 0.241 4.722 4.480 0.002 0.000 0.350 256 M C -0.484 175.616 176.300 -0.333 0.000 1.138 256 M CA -0.225 54.653 55.300 -0.704 0.000 1.040 256 M CB 1.437 33.297 32.600 -1.232 0.000 1.639 256 M HN -0.214 nan 8.290 nan 0.000 0.451 257 D N 5.169 125.467 120.400 -0.169 0.000 2.545 257 D HA 0.108 4.749 4.640 0.002 0.000 0.227 257 D C 1.048 177.274 176.300 -0.124 0.000 1.150 257 D CA 0.187 54.135 54.000 -0.088 0.000 1.046 257 D CB -0.391 40.399 40.800 -0.017 0.000 1.098 257 D HN 0.673 nan 8.370 nan 0.000 0.502 258 I N 1.066 121.515 120.570 -0.202 0.000 2.335 258 I HA -0.251 3.920 4.170 0.002 0.000 0.251 258 I C 2.122 178.191 176.117 -0.079 0.000 1.129 258 I CA 0.747 61.901 61.300 -0.244 0.000 1.402 258 I CB -0.056 37.634 38.000 -0.517 0.000 1.069 258 I HN 0.295 nan 8.210 nan 0.000 0.424 259 E N 1.732 121.946 120.200 0.024 0.000 2.031 259 E HA -0.216 4.135 4.350 0.002 0.000 0.193 259 E C 1.891 178.512 176.600 0.035 0.000 0.994 259 E CA 1.728 58.172 56.400 0.073 0.000 0.800 259 E CB -0.073 29.688 29.700 0.102 0.000 0.752 259 E HN 0.377 nan 8.360 nan 0.000 0.447 260 N N -0.065 118.646 118.700 0.018 0.000 2.336 260 N HA -0.036 4.705 4.740 0.002 0.000 0.177 260 N C 1.315 176.837 175.510 0.020 0.000 1.018 260 N CA 0.908 53.970 53.050 0.019 0.000 0.878 260 N CB 0.043 38.541 38.487 0.018 0.000 0.997 260 N HN 0.322 nan 8.380 nan 0.000 0.433 261 E N 0.040 120.243 120.200 0.004 0.000 2.442 261 E HA 0.051 4.402 4.350 0.002 0.000 0.195 261 E C 1.078 177.735 176.600 0.095 0.000 1.030 261 E CA 0.248 56.666 56.400 0.030 0.000 0.869 261 E CB 0.751 30.437 29.700 -0.023 0.000 0.857 261 E HN 0.080 nan 8.360 nan 0.000 0.505 262 V N -0.886 119.044 119.914 0.027 0.000 3.449 262 V HA -0.067 4.054 4.120 0.002 0.000 0.208 262 V C 1.939 178.073 176.094 0.067 0.000 1.269 262 V CA 0.108 62.422 62.300 0.023 0.000 1.301 262 V CB -0.075 31.655 31.823 -0.154 0.000 1.306 262 V HN -0.031 nan 8.190 nan 0.000 0.531 263 V N 0.619 120.551 119.914 0.031 0.000 2.282 263 V HA -0.295 3.826 4.120 0.002 0.000 0.249 263 V C 2.376 178.499 176.094 0.049 0.000 1.057 263 V CA 2.454 64.785 62.300 0.052 0.000 1.032 263 V CB -0.737 31.129 31.823 0.072 0.000 0.645 263 V HN 0.481 nan 8.190 nan 0.000 0.447 264 K N -0.524 119.900 120.400 0.040 0.000 2.217 264 K HA 0.062 4.383 4.320 0.002 0.000 0.202 264 K C 1.879 178.483 176.600 0.007 0.000 1.051 264 K CA 0.831 57.131 56.287 0.023 0.000 0.952 264 K CB -0.092 32.418 32.500 0.018 0.000 0.736 264 K HN 0.409 nan 8.250 nan 0.000 0.453 265 L N 0.517 121.746 121.223 0.011 0.000 2.478 265 L HA 0.010 4.351 4.340 0.002 0.000 0.223 265 L C 1.227 178.065 176.870 -0.053 0.000 1.140 265 L CA -0.361 54.438 54.840 -0.067 0.000 0.842 265 L CB -0.201 41.747 42.059 -0.185 0.000 0.953 265 L HN 0.190 nan 8.230 nan 0.000 0.452 266 C N 3.260 122.585 119.300 0.040 0.000 2.648 266 C HA 0.132 4.593 4.460 0.002 0.000 0.415 266 C C -0.037 174.958 174.990 0.009 0.000 1.366 266 C CA -1.293 57.754 59.018 0.049 0.000 1.756 266 C CB 0.255 28.033 27.740 0.064 0.000 2.549 266 C HN 0.214 nan 8.230 nan 0.000 0.597 267 P HA 0.002 nan 4.420 nan 0.000 0.237 267 P C 0.814 178.110 177.300 -0.006 0.000 1.178 267 P CA 1.529 64.621 63.100 -0.014 0.000 0.766 267 P CB -0.080 31.608 31.700 -0.020 0.000 0.876 268 T N -6.198 108.358 114.554 0.003 0.000 3.091 268 T HA 0.419 4.770 4.350 0.002 0.000 0.277 268 T C 1.252 175.957 174.700 0.009 0.000 0.996 268 T CA 0.291 62.393 62.100 0.002 0.000 0.897 268 T CB -0.589 68.279 68.868 0.000 0.000 1.109 268 T HN 0.143 nan 8.240 nan 0.000 0.534 269 G N 1.327 110.136 108.800 0.014 0.000 2.305 269 G HA2 -0.166 3.795 3.960 0.002 0.000 0.287 269 G HA3 -0.166 3.795 3.960 0.002 0.000 0.287 269 G C 0.949 175.865 174.900 0.026 0.000 1.036 269 G CA 0.123 45.235 45.100 0.021 0.000 0.887 269 G HN 1.116 nan 8.290 nan 0.000 0.505 270 A N -0.982 121.856 122.820 0.030 0.000 2.123 270 A HA 0.559 4.880 4.320 0.002 0.000 0.214 270 A C 1.185 178.794 177.584 0.043 0.000 1.152 270 A CA 1.113 53.170 52.037 0.034 0.000 0.728 270 A CB 0.292 19.314 19.000 0.035 0.000 0.814 270 A HN 1.195 nan 8.150 nan 0.000 0.464 271 I N 0.277 120.876 120.570 0.048 0.000 2.378 271 I HA 0.438 4.609 4.170 0.002 0.000 0.291 271 I C -1.206 174.956 176.117 0.075 0.000 0.992 271 I CA -0.739 60.595 61.300 0.057 0.000 1.154 271 I CB 1.359 39.386 38.000 0.045 0.000 1.315 271 I HN 0.049 nan 8.210 nan 0.000 0.448 272 K N 7.624 128.084 120.400 0.100 0.000 2.375 272 K HA 0.459 4.781 4.320 0.002 0.000 0.249 272 K C -1.747 174.998 176.600 0.242 0.000 0.942 272 K CA -0.657 55.708 56.287 0.129 0.000 0.806 272 K CB 2.455 35.001 32.500 0.077 0.000 1.227 272 K HN 0.580 nan 8.250 nan 0.000 0.430 273 W N 4.117 125.409 121.300 -0.013 0.000 3.097 273 W HA 0.163 4.824 4.660 0.002 0.000 0.335 273 W C -1.161 175.351 176.519 -0.012 0.000 1.114 273 W CA -0.597 56.739 57.345 -0.016 0.000 1.231 273 W CB 1.705 31.149 29.460 -0.026 0.000 1.388 273 W HN 0.814 nan 8.180 nan 0.000 0.485 274 D N 2.188 122.166 120.400 -0.704 0.000 2.535 274 D HA 0.267 4.908 4.640 0.002 0.000 0.229 274 D C 1.318 177.117 176.300 -0.836 0.000 1.238 274 D CA 0.235 53.883 54.000 -0.587 0.000 0.824 274 D CB 0.375 40.977 40.800 -0.329 0.000 1.045 274 D HN 0.748 nan 8.370 nan 0.000 0.500 275 G N 0.635 108.423 108.800 -1.687 0.000 2.284 275 G HA2 -0.392 3.569 3.960 0.002 0.000 0.247 275 G HA3 -0.392 3.569 3.960 0.002 0.000 0.247 275 G C 1.153 175.506 174.900 -0.912 0.000 1.012 275 G CA 0.576 45.051 45.100 -1.042 0.000 0.618 275 G HN 0.450 nan 8.290 nan 0.000 0.521 276 K N -0.719 119.118 120.400 -0.938 0.000 2.362 276 K HA 0.269 4.590 4.320 0.002 0.000 0.203 276 K C 0.350 176.760 176.600 -0.316 0.000 1.198 276 K CA 0.248 56.270 56.287 -0.441 0.000 0.908 276 K CB 0.557 32.907 32.500 -0.251 0.000 1.236 276 K HN 0.216 nan 8.250 nan 0.000 0.487 277 E N 1.360 121.329 120.200 -0.385 0.000 2.241 277 E HA 0.184 4.535 4.350 0.002 0.000 0.263 277 E C -1.682 175.017 176.600 0.165 0.000 0.882 277 E CA -0.619 55.765 56.400 -0.027 0.000 0.769 277 E CB 2.237 31.907 29.700 -0.050 0.000 1.185 277 E HN -0.036 nan 8.360 nan 0.000 0.415 278 L N 2.834 124.311 121.223 0.424 0.000 2.290 278 L HA 0.322 4.663 4.340 0.002 0.000 0.284 278 L C -0.446 176.532 176.870 0.180 0.000 1.078 278 L CA 0.368 55.444 54.840 0.394 0.000 0.815 278 L CB 1.214 43.447 42.059 0.289 0.000 1.162 278 L HN 0.302 nan 8.230 nan 0.000 0.435 279 T N 6.292 120.930 114.554 0.141 0.000 2.824 279 T HA 0.603 4.954 4.350 0.002 0.000 0.282 279 T C -0.434 174.310 174.700 0.073 0.000 0.993 279 T CA -0.214 61.936 62.100 0.083 0.000 0.967 279 T CB 0.917 69.821 68.868 0.059 0.000 0.960 279 T HN 0.371 nan 8.240 nan 0.000 0.441 280 I N 2.550 123.155 120.570 0.058 0.000 2.406 280 I HA 0.289 4.460 4.170 0.002 0.000 0.290 280 I C -0.258 175.888 176.117 0.048 0.000 0.999 280 I CA -0.798 60.534 61.300 0.054 0.000 1.124 280 I CB 1.727 39.761 38.000 0.056 0.000 1.289 280 I HN 0.473 nan 8.210 nan 0.000 0.441 281 D N 6.041 126.467 120.400 0.043 0.000 2.483 281 D HA 0.093 4.734 4.640 0.002 0.000 0.220 281 D C 0.855 177.179 176.300 0.040 0.000 1.173 281 D CA 0.074 54.095 54.000 0.035 0.000 0.964 281 D CB 0.286 41.102 40.800 0.026 0.000 1.046 281 D HN 0.394 nan 8.370 nan 0.000 0.517 282 N N 2.470 121.200 118.700 0.050 0.000 2.513 282 N HA -0.129 4.612 4.740 0.002 0.000 0.187 282 N C 1.308 176.838 175.510 0.033 0.000 1.056 282 N CA 0.477 53.565 53.050 0.063 0.000 0.907 282 N CB 0.245 38.789 38.487 0.094 0.000 0.954 282 N HN 0.436 nan 8.380 nan 0.000 0.445 283 R N 0.715 121.227 120.500 0.019 0.000 2.189 283 R HA 0.013 4.354 4.340 0.002 0.000 0.218 283 R C 1.141 177.439 176.300 -0.002 0.000 1.074 283 R CA 0.686 56.788 56.100 0.003 0.000 0.991 283 R CB 0.200 30.501 30.300 0.002 0.000 0.883 283 R HN 0.215 nan 8.270 nan 0.000 0.457 284 E N -0.272 119.931 120.200 0.006 0.000 2.415 284 E HA -0.007 4.344 4.350 0.002 0.000 0.197 284 E C 0.389 176.989 176.600 0.001 0.000 1.007 284 E CA -0.016 56.386 56.400 0.002 0.000 0.890 284 E CB 0.057 29.762 29.700 0.009 0.000 0.891 284 E HN 0.104 nan 8.360 nan 0.000 0.496 285 C N 1.821 121.127 119.300 0.010 0.000 2.662 285 C HA 0.121 4.582 4.460 0.002 0.000 0.420 285 C C 1.765 176.733 174.990 -0.036 0.000 1.314 285 C CA -0.085 58.940 59.018 0.011 0.000 1.963 285 C CB -0.138 27.635 27.740 0.055 0.000 2.686 285 C HN 0.244 nan 8.230 nan 0.000 0.609 286 V N 3.048 122.932 119.914 -0.049 0.000 3.176 286 V HA 0.450 4.571 4.120 0.002 0.000 0.332 286 V C 0.771 176.777 176.094 -0.147 0.000 1.414 286 V CA -0.037 62.208 62.300 -0.092 0.000 1.133 286 V CB -1.081 30.707 31.823 -0.058 0.000 1.088 286 V HN 1.054 nan 8.190 nan 0.000 0.473 287 R N -0.296 120.113 120.500 -0.151 0.000 3.525 287 R HA -0.227 4.114 4.340 0.002 0.000 0.276 287 R C 1.388 177.615 176.300 -0.123 0.000 1.116 287 R CA 0.774 56.716 56.100 -0.263 0.000 0.745 287 R CB -2.826 26.964 30.300 -0.849 0.000 1.185 287 R HN 0.952 nan 8.270 nan 0.000 0.454 288 C N -2.009 117.278 119.300 -0.021 0.000 2.419 288 C HA 0.062 4.523 4.460 0.002 0.000 0.283 288 C C 1.696 176.726 174.990 0.066 0.000 1.373 288 C CA 0.592 59.621 59.018 0.018 0.000 1.781 288 C CB 0.040 27.799 27.740 0.032 0.000 1.886 288 C HN 0.746 nan 8.230 nan 0.000 0.520 289 M N -0.928 118.733 119.600 0.101 0.000 3.007 289 M HA -0.205 4.276 4.480 0.002 0.000 0.210 289 M C 0.930 177.250 176.300 0.034 0.000 0.585 289 M CA 1.611 56.961 55.300 0.082 0.000 0.804 289 M CB -2.611 30.023 32.600 0.057 0.000 2.870 289 M HN 0.775 nan 8.290 nan 0.000 0.297 290 H N 0.764 119.828 119.070 -0.009 0.000 2.265 290 H HA -0.161 4.396 4.556 0.002 0.000 0.295 290 H C 2.195 177.490 175.328 -0.056 0.000 1.084 290 H CA 3.588 59.623 56.048 -0.023 0.000 1.261 290 H CB -0.328 29.423 29.762 -0.018 0.000 1.360 290 H HN 0.750 nan 8.280 nan 0.000 0.487 291 C N -0.074 119.092 119.300 -0.223 0.000 2.429 291 C HA -0.052 4.409 4.460 0.002 0.000 0.277 291 C C 2.798 177.621 174.990 -0.279 0.000 1.262 291 C CA 0.763 59.606 59.018 -0.292 0.000 1.733 291 C CB -1.415 26.246 27.740 -0.132 0.000 2.010 291 C HN 0.617 nan 8.230 nan 0.000 0.483 292 I N 2.403 122.834 120.570 -0.232 0.000 2.179 292 I HA -0.187 3.984 4.170 0.002 0.000 0.242 292 I C 2.422 178.374 176.117 -0.275 0.000 1.088 292 I CA 1.854 62.968 61.300 -0.311 0.000 1.357 292 I CB -0.720 36.992 38.000 -0.480 0.000 1.051 292 I HN 0.371 nan 8.210 nan 0.000 0.409 293 N N 1.000 119.567 118.700 -0.221 0.000 2.149 293 N HA -0.160 4.581 4.740 0.002 0.000 0.188 293 N C 1.760 177.251 175.510 -0.032 0.000 1.019 293 N CA 1.122 54.189 53.050 0.028 0.000 0.857 293 N CB -0.273 38.248 38.487 0.056 0.000 0.997 293 N HN 0.321 nan 8.380 nan 0.000 0.426 294 K N 0.245 120.494 120.400 -0.251 0.000 2.097 294 K HA 0.091 4.412 4.320 0.002 0.000 0.205 294 K C 0.831 177.190 176.600 -0.401 0.000 1.050 294 K CA 0.765 56.851 56.287 -0.335 0.000 0.938 294 K CB 0.086 32.278 32.500 -0.514 0.000 0.718 294 K HN 0.270 nan 8.250 nan 0.000 0.442 295 M N 1.253 120.619 119.600 -0.390 0.000 3.200 295 M HA 0.116 4.597 4.480 0.002 0.000 0.335 295 M C -1.978 174.294 176.300 -0.047 0.000 1.446 295 M CA -1.053 53.907 55.300 -0.566 0.000 0.691 295 M CB 1.491 33.709 32.600 -0.638 0.000 1.409 295 M HN -0.195 nan 8.290 nan 0.000 0.488 296 P HA -0.116 nan 4.420 nan 0.000 0.228 296 P C 0.663 178.112 177.300 0.248 0.000 1.151 296 P CA 1.169 64.427 63.100 0.263 0.000 0.770 296 P CB 0.086 31.989 31.700 0.339 0.000 0.786 297 K N -0.869 119.736 120.400 0.342 0.000 2.400 297 K HA 0.211 4.532 4.320 0.002 0.000 0.194 297 K C 1.791 178.494 176.600 0.171 0.000 1.033 297 K CA 0.698 57.114 56.287 0.216 0.000 1.021 297 K CB 0.189 32.749 32.500 0.100 0.000 0.808 297 K HN 0.058 nan 8.250 nan 0.000 0.505 298 A N -0.261 122.696 122.820 0.228 0.000 2.141 298 A HA 0.247 4.568 4.320 0.002 0.000 0.201 298 A C -0.168 177.442 177.584 0.042 0.000 1.344 298 A CA -0.027 52.089 52.037 0.132 0.000 0.971 298 A CB 0.644 19.765 19.000 0.202 0.000 1.035 298 A HN 0.042 nan 8.150 nan 0.000 0.480 299 L N 0.802 122.030 121.223 0.010 0.000 2.362 299 L HA 0.549 4.890 4.340 0.002 0.000 0.275 299 L C -0.475 176.326 176.870 -0.114 0.000 0.998 299 L CA -0.041 54.757 54.840 -0.071 0.000 0.820 299 L CB 1.885 43.876 42.059 -0.113 0.000 1.270 299 L HN 0.146 nan 8.230 nan 0.000 0.415 300 K N 3.428 123.723 120.400 -0.174 0.000 2.435 300 K HA 0.614 4.935 4.320 0.002 0.000 0.251 300 K C -2.625 173.686 176.600 -0.482 0.000 0.954 300 K CA -1.920 54.216 56.287 -0.252 0.000 0.820 300 K CB 2.079 34.485 32.500 -0.156 0.000 1.292 300 K HN 0.209 nan 8.250 nan 0.000 0.436 301 P HA -0.062 nan 4.420 nan 0.000 0.267 301 P C 0.005 176.735 177.300 -0.950 0.000 1.200 301 P CA 0.083 62.328 63.100 -1.424 0.000 0.772 301 P CB 0.407 31.516 31.700 -0.985 0.000 0.855 302 G N 1.554 109.630 108.800 -1.208 0.000 2.750 302 G HA2 -0.073 3.888 3.960 0.002 0.000 0.250 302 G HA3 -0.073 3.888 3.960 0.002 0.000 0.250 302 G C 0.427 175.243 174.900 -0.140 0.000 1.230 302 G CA -0.211 44.655 45.100 -0.390 0.000 0.883 302 G HN 0.454 nan 8.290 nan 0.000 0.573 303 D N -0.737 119.653 120.400 -0.017 0.000 2.367 303 D HA -0.010 4.632 4.640 0.002 0.000 0.207 303 D C 0.636 176.993 176.300 0.094 0.000 1.034 303 D CA 0.369 54.386 54.000 0.027 0.000 0.861 303 D CB 0.549 41.358 40.800 0.015 0.000 0.943 303 D HN 0.464 nan 8.370 nan 0.000 0.515 304 E N 1.879 122.156 120.200 0.129 0.000 1.892 304 E HA 0.139 4.490 4.350 0.002 0.000 0.271 304 E C -0.182 176.596 176.600 0.296 0.000 1.146 304 E CA -0.078 56.414 56.400 0.153 0.000 1.096 304 E CB 0.353 30.089 29.700 0.060 0.000 1.155 304 E HN 0.058 nan 8.360 nan 0.000 0.458 305 R N 0.163 120.863 120.500 0.333 0.000 2.573 305 R HA 0.672 5.013 4.340 0.002 0.000 0.272 305 R C 0.395 176.962 176.300 0.446 0.000 1.009 305 R CA -0.319 56.030 56.100 0.415 0.000 1.059 305 R CB 1.760 32.236 30.300 0.293 0.000 1.112 305 R HN 0.444 nan 8.270 nan 0.000 0.517 306 G N -0.565 108.412 108.800 0.294 0.000 2.512 306 G HA2 0.542 4.503 3.960 0.002 0.000 0.186 306 G HA3 0.542 4.503 3.960 0.002 0.000 0.186 306 G C -1.929 172.844 174.900 -0.211 0.000 1.189 306 G CA 0.049 45.012 45.100 -0.228 0.000 0.994 306 G HN 0.730 nan 8.290 nan 0.000 0.506 307 A N -1.276 121.222 122.820 -0.538 0.000 2.606 307 A HA 0.824 5.145 4.320 0.002 0.000 0.293 307 A C -0.658 176.740 177.584 -0.309 0.000 1.082 307 A CA -0.092 51.782 52.037 -0.272 0.000 0.685 307 A CB 1.341 20.157 19.000 -0.306 0.000 1.284 307 A HN 1.100 nan 8.150 nan 0.000 0.408 308 T N 1.546 116.006 114.554 -0.156 0.000 2.829 308 T HA 0.572 4.924 4.350 0.002 0.000 0.282 308 T C -0.224 174.352 174.700 -0.207 0.000 0.990 308 T CA 0.061 62.073 62.100 -0.147 0.000 1.028 308 T CB 0.514 69.333 68.868 -0.082 0.000 0.951 308 T HN 0.405 nan 8.240 nan 0.000 0.460 309 I N 3.808 124.221 120.570 -0.262 0.000 2.330 309 I HA 0.260 4.431 4.170 0.002 0.000 0.289 309 I C -0.880 175.015 176.117 -0.371 0.000 1.001 309 I CA -0.852 60.197 61.300 -0.419 0.000 1.193 309 I CB 1.074 38.730 38.000 -0.573 0.000 1.345 309 I HN 0.205 nan 8.210 nan 0.000 0.461 310 L N 7.547 128.541 121.223 -0.381 0.000 2.289 310 L HA 0.448 4.789 4.340 0.002 0.000 0.285 310 L C -0.279 176.295 176.870 -0.493 0.000 1.049 310 L CA -0.317 54.314 54.840 -0.348 0.000 0.804 310 L CB 1.231 43.157 42.059 -0.222 0.000 1.195 310 L HN 0.413 nan 8.230 nan 0.000 0.428 311 I N 2.002 122.179 120.570 -0.655 0.000 2.460 311 I HA 0.690 4.862 4.170 0.002 0.000 0.298 311 I C 0.831 176.314 176.117 -1.057 0.000 0.989 311 I CA 0.613 61.434 61.300 -0.798 0.000 1.173 311 I CB 1.641 39.116 38.000 -0.875 0.000 1.338 311 I HN 0.700 nan 8.210 nan 0.000 0.456 312 G N 4.039 112.381 108.800 -0.764 0.000 2.231 312 G HA2 -0.153 3.808 3.960 0.002 0.000 0.206 312 G HA3 -0.153 3.808 3.960 0.002 0.000 0.206 312 G C 0.696 175.367 174.900 -0.381 0.000 0.996 312 G CA -0.271 44.415 45.100 -0.690 0.000 0.645 312 G HN 1.184 nan 8.290 nan 0.000 0.498 313 G N 1.047 109.662 108.800 -0.309 0.000 2.187 313 G HA2 0.481 4.442 3.960 0.002 0.000 0.239 313 G HA3 0.481 4.442 3.960 0.002 0.000 0.239 313 G C 0.185 174.961 174.900 -0.207 0.000 1.200 313 G CA 1.339 46.325 45.100 -0.190 0.000 0.888 313 G HN 1.555 nan 8.290 nan 0.000 0.482 314 K N 0.546 120.862 120.400 -0.141 0.000 2.660 314 K HA 0.642 4.963 4.320 0.002 0.000 0.285 314 K C -0.195 176.353 176.600 -0.087 0.000 0.997 314 K CA -0.683 55.520 56.287 -0.139 0.000 0.861 314 K CB 0.473 32.866 32.500 -0.177 0.000 1.469 314 K HN 0.859 nan 8.250 nan 0.000 0.395 315 A N 1.267 124.038 122.820 -0.083 0.000 2.455 315 A HA 0.243 4.564 4.320 0.002 0.000 0.244 315 A C -1.585 175.949 177.584 -0.084 0.000 1.099 315 A CA -0.636 51.355 52.037 -0.078 0.000 0.786 315 A CB -0.728 18.234 19.000 -0.064 0.000 1.051 315 A HN 0.688 nan 8.150 nan 0.000 0.508 316 P HA -0.094 nan 4.420 nan 0.000 0.215 316 P C 0.025 177.271 177.300 -0.089 0.000 1.157 316 P CA 0.929 63.914 63.100 -0.192 0.000 0.868 316 P CB -0.122 31.326 31.700 -0.420 0.000 0.788 317 F N -1.086 118.898 119.950 0.056 0.000 2.538 317 F HA -0.003 4.525 4.527 0.002 0.000 0.371 317 F C 1.775 177.627 175.800 0.088 0.000 1.087 317 F CA 0.036 58.081 58.000 0.075 0.000 1.250 317 F CB -0.126 38.923 39.000 0.082 0.000 1.110 317 F HN -0.279 nan 8.300 nan 0.000 0.570 318 V N 2.414 122.512 119.914 0.307 0.000 2.949 318 V HA -0.032 4.090 4.120 0.002 0.000 0.245 318 V C 1.473 177.727 176.094 0.267 0.000 1.086 318 V CA 1.108 63.609 62.300 0.336 0.000 1.097 318 V CB -0.162 31.780 31.823 0.199 0.000 0.762 318 V HN 0.718 nan 8.190 nan 0.000 0.470 319 E N 0.413 120.755 120.200 0.237 0.000 2.479 319 E HA 0.405 4.756 4.350 0.002 0.000 0.193 319 E C 0.807 177.606 176.600 0.332 0.000 1.049 319 E CA 0.595 57.173 56.400 0.297 0.000 0.870 319 E CB 0.632 30.583 29.700 0.418 0.000 0.944 319 E HN 0.534 nan 8.360 nan 0.000 0.492 320 G N 1.080 110.014 108.800 0.223 0.000 2.453 320 G HA2 0.155 4.116 3.960 0.002 0.000 0.665 320 G HA3 0.155 4.116 3.960 0.002 0.000 0.665 320 G C -0.658 174.329 174.900 0.145 0.000 1.411 320 G CA -0.653 44.553 45.100 0.178 0.000 0.889 320 G HN 0.218 nan 8.290 nan 0.000 0.651 321 A N -0.023 122.834 122.820 0.062 0.000 2.483 321 A HA 0.683 5.005 4.320 0.002 0.000 0.238 321 A C 0.470 178.115 177.584 0.102 0.000 1.070 321 A CA 0.438 52.494 52.037 0.032 0.000 0.770 321 A CB 0.777 19.770 19.000 -0.012 0.000 1.008 321 A HN 1.937 nan 8.150 nan 0.000 0.497 322 V N 3.324 123.277 119.914 0.065 0.000 2.623 322 V HA 0.308 4.430 4.120 0.002 0.000 0.304 322 V C -0.373 175.763 176.094 0.071 0.000 1.054 322 V CA -0.212 62.161 62.300 0.122 0.000 0.882 322 V CB 1.672 33.546 31.823 0.085 0.000 1.002 322 V HN 0.759 nan 8.190 nan 0.000 0.424 323 I N 3.669 124.302 120.570 0.105 0.000 2.342 323 I HA 0.472 4.643 4.170 0.002 0.000 0.291 323 I C 1.243 177.439 176.117 0.132 0.000 1.010 323 I CA 0.051 61.395 61.300 0.073 0.000 1.308 323 I CB 1.392 39.430 38.000 0.063 0.000 1.400 323 I HN 0.768 nan 8.210 nan 0.000 0.488 324 G N 5.478 114.297 108.800 0.032 0.000 2.554 324 G HA2 0.152 4.113 3.960 0.002 0.000 0.238 324 G HA3 0.152 4.113 3.960 0.002 0.000 0.238 324 G C -0.981 173.983 174.900 0.108 0.000 1.259 324 G CA -0.358 44.729 45.100 -0.022 0.000 0.843 324 G HN 0.797 nan 8.290 nan 0.000 0.582 325 W N 0.163 121.422 121.300 -0.068 0.000 2.736 325 W HA 0.611 5.272 4.660 0.002 0.000 0.355 325 W C -0.552 175.935 176.519 -0.054 0.000 1.102 325 W CA -1.558 55.762 57.345 -0.041 0.000 1.164 325 W CB 0.846 30.308 29.460 0.003 0.000 1.422 325 W HN 0.376 nan 8.180 nan 0.000 0.572 326 V N 3.496 123.507 119.914 0.162 0.000 2.475 326 V HA 0.136 4.257 4.120 0.002 0.000 0.292 326 V C 0.829 176.942 176.094 0.032 0.000 1.003 326 V CA 1.334 63.659 62.300 0.041 0.000 1.120 326 V CB -0.177 31.689 31.823 0.072 0.000 0.937 326 V HN 0.916 nan 8.190 nan 0.000 0.476 327 A N 5.226 127.998 122.820 -0.079 0.000 1.970 327 A HA 0.430 4.751 4.320 0.002 0.000 0.204 327 A C 0.586 178.174 177.584 0.007 0.000 1.325 327 A CA 0.319 52.366 52.037 0.017 0.000 0.767 327 A CB 0.562 19.547 19.000 -0.025 0.000 0.949 327 A HN 0.589 nan 8.150 nan 0.000 0.481 328 V N 0.988 120.860 119.914 -0.069 0.000 2.447 328 V HA 0.277 4.398 4.120 0.002 0.000 0.292 328 V C -2.178 173.885 176.094 -0.052 0.000 1.021 328 V CA -0.981 61.280 62.300 -0.066 0.000 0.850 328 V CB 1.669 33.426 31.823 -0.109 0.000 1.005 328 V HN 0.161 nan 8.190 nan 0.000 0.426 329 P HA -0.067 nan 4.420 nan 0.000 0.215 329 P C -0.118 177.244 177.300 0.104 0.000 1.153 329 P CA 1.346 64.467 63.100 0.035 0.000 0.853 329 P CB 0.262 31.990 31.700 0.047 0.000 0.788 330 F N -1.399 118.514 119.950 -0.060 0.000 2.581 330 F HA 0.589 5.117 4.527 0.002 0.000 0.311 330 F C -1.500 174.270 175.800 -0.050 0.000 1.113 330 F CA -1.113 56.855 58.000 -0.053 0.000 0.935 330 F CB 1.765 40.742 39.000 -0.039 0.000 1.232 330 F HN -0.410 nan 8.300 nan 0.000 0.445 331 V N 4.843 124.310 119.914 -0.744 0.000 2.888 331 V HA 0.430 4.551 4.120 0.002 0.000 0.309 331 V C -0.926 174.778 176.094 -0.650 0.000 1.114 331 V CA -0.520 61.512 62.300 -0.447 0.000 0.940 331 V CB 2.126 33.793 31.823 -0.260 0.000 1.021 331 V HN 0.824 nan 8.190 nan 0.000 0.426 332 E N 2.496 122.536 120.200 -0.267 0.000 2.413 332 E HA 0.348 4.699 4.350 0.002 0.000 0.263 332 E C -0.751 175.766 176.600 -0.138 0.000 1.015 332 E CA 0.260 56.575 56.400 -0.141 0.000 0.916 332 E CB 1.179 30.889 29.700 0.015 0.000 0.947 332 E HN 0.510 nan 8.360 nan 0.000 0.440 333 V N 4.159 124.017 119.914 -0.093 0.000 2.276 333 V HA 0.317 4.438 4.120 0.002 0.000 0.268 333 V C -0.394 175.812 176.094 0.187 0.000 1.032 333 V CA -0.435 61.856 62.300 -0.014 0.000 0.810 333 V CB 0.626 32.254 31.823 -0.324 0.000 1.060 333 V HN 0.612 nan 8.190 nan 0.000 0.446 334 E N 2.739 123.036 120.200 0.161 0.000 2.263 334 E HA 0.372 4.723 4.350 0.002 0.000 0.268 334 E C -0.570 175.717 176.600 -0.520 0.000 0.884 334 E CA -0.866 55.504 56.400 -0.050 0.000 0.766 334 E CB 1.951 31.629 29.700 -0.036 0.000 1.196 334 E HN 0.528 nan 8.360 nan 0.000 0.416 335 K N 3.867 123.772 120.400 -0.825 0.000 2.524 335 K HA 0.038 4.359 4.320 0.002 0.000 0.279 335 K C -1.674 174.599 176.600 -0.544 0.000 0.993 335 K CA -0.725 54.890 56.287 -1.121 0.000 1.030 335 K CB 0.518 32.694 32.500 -0.540 0.000 0.891 335 K HN 0.285 nan 8.250 nan 0.000 0.488 336 P HA 0.067 nan 4.420 nan 0.000 0.249 336 P C -1.147 175.973 177.300 -0.300 0.000 1.583 336 P CA -0.199 62.631 63.100 -0.450 0.000 0.988 336 P CB -0.100 31.497 31.700 -0.172 0.000 1.530 337 Y N -1.214 119.068 120.300 -0.030 0.000 3.589 337 Y HA -0.238 4.313 4.550 0.002 0.000 0.218 337 Y C 1.205 177.083 175.900 -0.037 0.000 1.234 337 Y CA 0.262 58.338 58.100 -0.040 0.000 1.576 337 Y CB -3.130 35.309 38.460 -0.036 0.000 1.487 337 Y HN 0.100 nan 8.280 nan 0.000 0.616 338 D N 0.779 121.196 120.400 0.027 0.000 2.182 338 D HA -0.178 4.463 4.640 0.002 0.000 0.201 338 D C 1.939 178.244 176.300 0.008 0.000 0.986 338 D CA 1.562 55.569 54.000 0.012 0.000 0.847 338 D CB -0.020 40.769 40.800 -0.018 0.000 0.942 338 D HN 0.774 nan 8.370 nan 0.000 0.467 339 E N 0.087 120.291 120.200 0.006 0.000 2.106 339 E HA -0.112 4.239 4.350 0.002 0.000 0.192 339 E C 2.270 178.864 176.600 -0.011 0.000 0.984 339 E CA 0.390 56.783 56.400 -0.011 0.000 0.806 339 E CB 0.053 29.743 29.700 -0.017 0.000 0.750 339 E HN 0.232 nan 8.360 nan 0.000 0.458 340 I N 0.863 121.446 120.570 0.021 0.000 2.163 340 I HA -0.282 3.889 4.170 0.002 0.000 0.240 340 I C 2.359 178.457 176.117 -0.032 0.000 1.081 340 I CA 1.219 62.538 61.300 0.031 0.000 1.353 340 I CB -0.137 37.896 38.000 0.055 0.000 1.054 340 I HN 0.008 nan 8.210 nan 0.000 0.407 341 K N 0.359 120.766 120.400 0.011 0.000 2.103 341 K HA -0.269 4.053 4.320 0.002 0.000 0.207 341 K C 2.065 178.613 176.600 -0.087 0.000 1.048 341 K CA 1.702 57.999 56.287 0.017 0.000 0.930 341 K CB -0.205 32.363 32.500 0.113 0.000 0.716 341 K HN 0.315 nan 8.250 nan 0.000 0.444 342 E N 0.851 121.010 120.200 -0.069 0.000 2.077 342 E HA -0.169 4.183 4.350 0.002 0.000 0.193 342 E C 1.941 178.441 176.600 -0.166 0.000 0.989 342 E CA 0.943 57.288 56.400 -0.092 0.000 0.800 342 E CB 0.017 29.678 29.700 -0.065 0.000 0.746 342 E HN 0.219 nan 8.360 nan 0.000 0.452 343 I N 0.575 121.045 120.570 -0.167 0.000 2.142 343 I HA -0.319 3.852 4.170 0.002 0.000 0.240 343 I C 2.305 178.176 176.117 -0.410 0.000 1.078 343 I CA 1.015 62.196 61.300 -0.199 0.000 1.343 343 I CB -0.185 37.788 38.000 -0.046 0.000 1.046 343 I HN 0.174 nan 8.210 nan 0.000 0.405 344 L N 0.141 120.971 121.223 -0.655 0.000 2.012 344 L HA -0.250 4.091 4.340 0.002 0.000 0.210 344 L C 2.527 178.542 176.870 -1.425 0.000 1.073 344 L CA 1.637 55.666 54.840 -1.352 0.000 0.748 344 L CB -0.629 40.454 42.059 -1.627 0.000 0.891 344 L HN 0.248 nan 8.230 nan 0.000 0.431 345 E N -0.172 119.550 120.200 -0.797 0.000 2.110 345 E HA -0.226 4.125 4.350 0.002 0.000 0.193 345 E C 2.262 178.730 176.600 -0.219 0.000 0.988 345 E CA 1.108 57.284 56.400 -0.374 0.000 0.804 345 E CB -0.170 29.482 29.700 -0.080 0.000 0.745 345 E HN 0.520 nan 8.360 nan 0.000 0.458 346 A N 0.983 123.663 122.820 -0.234 0.000 1.930 346 A HA -0.139 4.183 4.320 0.002 0.000 0.217 346 A C 2.135 179.688 177.584 -0.053 0.000 1.175 346 A CA 0.890 52.854 52.037 -0.122 0.000 0.627 346 A CB -0.455 18.449 19.000 -0.161 0.000 0.815 346 A HN 0.131 nan 8.150 nan 0.000 0.443 347 I N -1.690 118.778 120.570 -0.171 0.000 2.226 347 I HA -0.269 3.902 4.170 0.002 0.000 0.245 347 I C 2.436 178.653 176.117 0.166 0.000 1.100 347 I CA 0.998 62.326 61.300 0.047 0.000 1.374 347 I CB -0.334 37.595 38.000 -0.118 0.000 1.057 347 I HN 0.484 nan 8.210 nan 0.000 0.413 348 W N 1.276 122.460 121.300 -0.194 0.000 2.381 348 W HA -0.133 4.528 4.660 0.002 0.000 0.301 348 W C 2.362 178.842 176.519 -0.065 0.000 1.205 348 W CA 0.501 57.660 57.345 -0.310 0.000 1.285 348 W CB -1.400 27.741 29.460 -0.531 0.000 1.133 348 W HN 0.193 nan 8.180 nan 0.000 0.521 349 D N -0.904 119.648 120.400 0.253 0.000 2.116 349 D HA -0.209 4.432 4.640 0.002 0.000 0.193 349 D C 1.803 178.251 176.300 0.247 0.000 0.998 349 D CA 1.653 55.783 54.000 0.216 0.000 0.836 349 D CB -0.982 39.919 40.800 0.167 0.000 0.951 349 D HN 0.229 nan 8.370 nan 0.000 0.449 350 W N 0.442 121.796 121.300 0.090 0.000 2.378 350 W HA -0.149 4.512 4.660 0.002 0.000 0.313 350 W C 2.148 178.772 176.519 0.174 0.000 1.197 350 W CA 0.783 58.193 57.345 0.107 0.000 1.304 350 W CB -0.887 28.630 29.460 0.096 0.000 1.148 350 W HN 0.053 nan 8.180 nan 0.000 0.494 351 W N 1.935 123.161 121.300 -0.124 0.000 2.321 351 W HA -0.259 4.402 4.660 0.002 0.000 0.306 351 W C 1.990 178.370 176.519 -0.232 0.000 1.217 351 W CA 2.609 59.756 57.345 -0.330 0.000 1.257 351 W CB -1.078 28.262 29.460 -0.200 0.000 1.145 351 W HN 0.047 nan 8.180 nan 0.000 0.509 352 D N -0.637 119.683 120.400 -0.133 0.000 2.183 352 D HA -0.205 4.437 4.640 0.002 0.000 0.203 352 D C 1.913 178.139 176.300 -0.124 0.000 0.969 352 D CA 1.636 55.514 54.000 -0.204 0.000 0.842 352 D CB -0.132 40.657 40.800 -0.019 0.000 0.957 352 D HN 0.213 nan 8.370 nan 0.000 0.484 353 E N -0.018 120.145 120.200 -0.062 0.000 2.112 353 E HA -0.078 4.274 4.350 0.002 0.000 0.190 353 E C 1.416 177.961 176.600 -0.093 0.000 0.979 353 E CA 1.083 57.459 56.400 -0.041 0.000 0.814 353 E CB 0.117 29.837 29.700 0.034 0.000 0.762 353 E HN 0.182 nan 8.360 nan 0.000 0.460 354 E N -0.361 119.725 120.200 -0.190 0.000 2.447 354 E HA 0.185 4.536 4.350 0.002 0.000 0.204 354 E C 0.489 176.976 176.600 -0.188 0.000 0.977 354 E CA 0.464 56.743 56.400 -0.203 0.000 0.950 354 E CB 0.600 30.105 29.700 -0.324 0.000 0.975 354 E HN 0.174 nan 8.360 nan 0.000 0.496 355 G N 1.572 110.242 108.800 -0.217 0.000 2.432 355 G HA2 0.205 4.167 3.960 0.002 0.000 0.257 355 G HA3 0.205 4.167 3.960 0.002 0.000 0.257 355 G C -0.009 174.830 174.900 -0.103 0.000 1.238 355 G CA -0.328 44.684 45.100 -0.147 0.000 0.838 355 G HN -0.098 nan 8.290 nan 0.000 0.547 356 K N 0.133 120.515 120.400 -0.029 0.000 2.102 356 K HA 0.212 4.533 4.320 0.002 0.000 0.244 356 K C -0.117 176.493 176.600 0.017 0.000 1.021 356 K CA -0.556 55.737 56.287 0.010 0.000 0.913 356 K CB 0.909 33.430 32.500 0.034 0.000 1.062 356 K HN 0.404 nan 8.250 nan 0.000 0.485 357 F N 2.138 122.027 119.950 -0.103 0.000 2.590 357 F HA -0.041 4.487 4.527 0.002 0.000 0.389 357 F C 0.452 176.146 175.800 -0.177 0.000 1.049 357 F CA 0.459 58.377 58.000 -0.137 0.000 1.199 357 F CB -0.074 38.853 39.000 -0.121 0.000 1.058 357 F HN 0.581 nan 8.300 nan 0.000 0.556 358 R N 2.534 122.521 120.500 -0.854 0.000 3.651 358 R HA -0.254 4.087 4.340 0.002 0.000 0.292 358 R C -0.331 175.754 176.300 -0.358 0.000 1.161 358 R CA 1.039 56.484 56.100 -1.092 0.000 0.787 358 R CB -1.715 27.703 30.300 -1.471 0.000 1.249 358 R HN 0.801 nan 8.270 nan 0.000 0.476 359 E N 1.521 121.722 120.200 0.001 0.000 2.130 359 E HA 0.135 4.486 4.350 0.002 0.000 0.284 359 E C -0.038 176.846 176.600 0.473 0.000 1.018 359 E CA -0.692 55.832 56.400 0.207 0.000 0.817 359 E CB 0.634 30.423 29.700 0.148 0.000 1.078 359 E HN 0.020 nan 8.360 nan 0.000 0.396 360 R N 3.385 124.086 120.500 0.334 0.000 2.641 360 R HA 0.053 4.394 4.340 0.002 0.000 0.269 360 R C 1.239 177.472 176.300 -0.112 0.000 1.074 360 R CA -0.197 55.973 56.100 0.117 0.000 1.133 360 R CB 0.296 30.552 30.300 -0.073 0.000 1.029 360 R HN 0.701 nan 8.270 nan 0.000 0.488 361 I N 2.106 122.389 120.570 -0.478 0.000 2.194 361 I HA -0.212 3.959 4.170 0.002 0.000 0.246 361 I C 2.047 177.948 176.117 -0.361 0.000 1.093 361 I CA 2.131 63.103 61.300 -0.547 0.000 1.355 361 I CB -0.675 36.954 38.000 -0.618 0.000 1.046 361 I HN 0.866 nan 8.210 nan 0.000 0.413 362 G N -0.667 107.877 108.800 -0.428 0.000 2.442 362 G HA2 -0.259 3.702 3.960 0.002 0.000 0.219 362 G HA3 -0.259 3.702 3.960 0.002 0.000 0.219 362 G C 1.576 176.147 174.900 -0.549 0.000 1.141 362 G CA 0.941 45.755 45.100 -0.477 0.000 0.763 362 G HN 0.518 nan 8.290 nan 0.000 0.554 363 E N -0.529 119.442 120.200 -0.382 0.000 2.112 363 E HA -0.002 4.349 4.350 0.002 0.000 0.190 363 E C 2.340 178.940 176.600 -0.000 0.000 0.979 363 E CA 0.247 56.532 56.400 -0.192 0.000 0.814 363 E CB -0.118 29.554 29.700 -0.048 0.000 0.762 363 E HN 0.311 nan 8.360 nan 0.000 0.460 364 L N 1.301 122.512 121.223 -0.020 0.000 2.012 364 L HA -0.181 4.160 4.340 0.002 0.000 0.210 364 L C 1.987 178.941 176.870 0.140 0.000 1.073 364 L CA 1.644 56.485 54.840 0.003 0.000 0.748 364 L CB -0.324 41.650 42.059 -0.141 0.000 0.891 364 L HN 0.115 nan 8.230 nan 0.000 0.431 365 I N -2.117 118.552 120.570 0.165 0.000 2.226 365 I HA -0.303 3.869 4.170 0.002 0.000 0.245 365 I C 2.119 178.468 176.117 0.387 0.000 1.100 365 I CA 1.064 62.555 61.300 0.318 0.000 1.374 365 I CB -0.612 37.480 38.000 0.153 0.000 1.057 365 I HN 0.366 nan 8.210 nan 0.000 0.413 366 W N 1.310 122.706 121.300 0.160 0.000 2.363 366 W HA -0.122 4.540 4.660 0.002 0.000 0.296 366 W C 2.822 179.382 176.519 0.068 0.000 1.212 366 W CA 0.957 58.343 57.345 0.067 0.000 1.260 366 W CB -0.925 28.552 29.460 0.028 0.000 1.131 366 W HN 0.170 nan 8.180 nan 0.000 0.530 367 R N 0.622 121.307 120.500 0.308 0.000 2.062 367 R HA -0.093 4.248 4.340 0.002 0.000 0.229 367 R C 2.055 178.454 176.300 0.165 0.000 1.128 367 R CA 1.299 57.517 56.100 0.197 0.000 0.960 367 R CB -0.158 30.229 30.300 0.145 0.000 0.855 367 R HN -0.193 nan 8.270 nan 0.000 0.432 368 K N -0.316 120.214 120.400 0.217 0.000 2.314 368 K HA 0.180 4.501 4.320 0.002 0.000 0.198 368 K C 0.485 177.197 176.600 0.187 0.000 1.045 368 K CA 0.880 57.303 56.287 0.227 0.000 0.988 368 K CB 0.639 33.391 32.500 0.420 0.000 0.783 368 K HN 0.437 nan 8.250 nan 0.000 0.484 369 G N 1.171 110.106 108.800 0.225 0.000 2.699 369 G HA2 -0.208 3.753 3.960 0.002 0.000 0.686 369 G HA3 -0.208 3.753 3.960 0.002 0.000 0.686 369 G C 0.449 175.479 174.900 0.216 0.000 1.301 369 G CA -0.351 44.851 45.100 0.170 0.000 0.816 369 G HN -0.079 nan 8.290 nan 0.000 0.595 370 M N 0.296 120.014 119.600 0.197 0.000 2.349 370 M HA 0.015 4.496 4.480 0.002 0.000 0.266 370 M C 2.561 178.955 176.300 0.157 0.000 1.076 370 M CA 1.235 56.688 55.300 0.255 0.000 1.126 370 M CB -0.702 32.053 32.600 0.258 0.000 1.392 370 M HN 0.735 nan 8.290 nan 0.000 0.440 371 R N 0.804 121.347 120.500 0.072 0.000 2.091 371 R HA -0.208 4.133 4.340 0.002 0.000 0.238 371 R C 1.921 178.201 176.300 -0.034 0.000 1.136 371 R CA 1.949 58.053 56.100 0.006 0.000 0.959 371 R CB -0.198 30.092 30.300 -0.018 0.000 0.856 371 R HN 0.447 nan 8.270 nan 0.000 0.437 372 E N -0.640 119.555 120.200 -0.008 0.000 2.072 372 E HA -0.207 4.144 4.350 0.002 0.000 0.191 372 E C 1.796 178.226 176.600 -0.284 0.000 0.985 372 E CA 1.180 57.536 56.400 -0.074 0.000 0.801 372 E CB -0.242 29.506 29.700 0.080 0.000 0.750 372 E HN 0.340 nan 8.360 nan 0.000 0.452 373 F N 1.368 121.110 119.950 -0.346 0.000 2.075 373 F HA -0.167 4.361 4.527 0.002 0.000 0.297 373 F C 1.831 177.393 175.800 -0.398 0.000 1.113 373 F CA 1.431 59.093 58.000 -0.564 0.000 1.218 373 F CB -0.386 38.490 39.000 -0.206 0.000 0.984 373 F HN -0.005 nan 8.300 nan 0.000 0.472 374 L N 0.344 121.349 121.223 -0.363 0.000 2.042 374 L HA -0.267 4.074 4.340 0.002 0.000 0.210 374 L C 2.658 179.302 176.870 -0.376 0.000 1.076 374 L CA 1.861 56.461 54.840 -0.401 0.000 0.749 374 L CB -0.889 41.083 42.059 -0.145 0.000 0.893 374 L HN 0.160 nan 8.230 nan 0.000 0.432 375 K N 0.259 120.479 120.400 -0.299 0.000 2.001 375 K HA -0.207 4.114 4.320 0.002 0.000 0.214 375 K C 2.070 178.475 176.600 -0.324 0.000 1.050 375 K CA 1.947 58.080 56.287 -0.256 0.000 0.934 375 K CB -0.187 32.196 32.500 -0.194 0.000 0.718 375 K HN 0.053 nan 8.250 nan 0.000 0.443 376 V N 2.283 121.912 119.914 -0.475 0.000 2.277 376 V HA -0.292 3.830 4.120 0.002 0.000 0.253 376 V C 2.149 177.993 176.094 -0.416 0.000 1.067 376 V CA 2.346 64.346 62.300 -0.501 0.000 1.047 376 V CB -0.625 30.688 31.823 -0.851 0.000 0.649 376 V HN 0.527 nan 8.190 nan 0.000 0.447 377 I N -1.440 118.808 120.570 -0.537 0.000 3.735 377 I HA 0.459 4.630 4.170 0.002 0.000 0.310 377 I C 1.295 177.237 176.117 -0.292 0.000 1.270 377 I CA 0.653 61.699 61.300 -0.423 0.000 1.207 377 I CB -0.622 37.044 38.000 -0.557 0.000 1.013 377 I HN 0.340 nan 8.210 nan 0.000 0.452 378 G N 2.090 110.733 108.800 -0.261 0.000 2.273 378 G HA2 -0.225 3.737 3.960 0.002 0.000 0.280 378 G HA3 -0.225 3.737 3.960 0.002 0.000 0.280 378 G C -0.104 174.705 174.900 -0.152 0.000 1.047 378 G CA -0.138 44.856 45.100 -0.176 0.000 0.869 378 G HN 0.437 nan 8.290 nan 0.000 0.502 379 R N -0.284 120.110 120.500 -0.177 0.000 2.750 379 R HA 0.511 4.853 4.340 0.002 0.000 0.281 379 R C -0.040 176.199 176.300 -0.103 0.000 0.972 379 R CA -0.903 55.118 56.100 -0.131 0.000 0.912 379 R CB 1.202 31.412 30.300 -0.149 0.000 1.187 379 R HN 0.336 nan 8.270 nan 0.000 0.464 380 E N 0.947 121.109 120.200 -0.063 0.000 2.319 380 E HA 0.345 4.696 4.350 0.002 0.000 0.268 380 E C -0.277 176.309 176.600 -0.025 0.000 1.050 380 E CA -0.478 55.897 56.400 -0.042 0.000 0.878 380 E CB 1.518 31.202 29.700 -0.028 0.000 1.066 380 E HN 0.616 nan 8.360 nan 0.000 0.406 381 A N 2.502 125.314 122.820 -0.013 0.000 2.531 381 A HA 0.024 4.346 4.320 0.002 0.000 0.236 381 A C 0.125 177.715 177.584 0.010 0.000 1.062 381 A CA 0.407 52.450 52.037 0.009 0.000 0.760 381 A CB 0.252 19.257 19.000 0.008 0.000 0.995 381 A HN 0.528 nan 8.150 nan 0.000 0.501 382 D N 1.511 121.925 120.400 0.023 0.000 2.964 382 D HA 0.163 4.804 4.640 0.002 0.000 0.234 382 D C 0.660 176.974 176.300 0.023 0.000 1.223 382 D CA -0.404 53.607 54.000 0.018 0.000 0.889 382 D CB 2.086 42.896 40.800 0.018 0.000 1.609 382 D HN 0.284 nan 8.370 nan 0.000 0.523 383 V N 5.161 125.082 119.914 0.012 0.000 2.546 383 V HA -0.215 3.906 4.120 0.002 0.000 0.254 383 V C 1.988 178.090 176.094 0.014 0.000 1.076 383 V CA 1.888 64.194 62.300 0.009 0.000 1.087 383 V CB -0.297 31.526 31.823 -0.000 0.000 0.674 383 V HN 0.516 nan 8.190 nan 0.000 0.470 384 R N -0.791 119.719 120.500 0.016 0.000 2.285 384 R HA -0.017 4.324 4.340 0.002 0.000 0.213 384 R C 2.093 178.420 176.300 0.045 0.000 1.068 384 R CA 1.425 57.537 56.100 0.019 0.000 1.004 384 R CB -0.354 29.952 30.300 0.010 0.000 0.873 384 R HN 0.497 nan 8.270 nan 0.000 0.467 385 M N 0.408 120.048 119.600 0.066 0.000 2.319 385 M HA -0.034 4.447 4.480 0.002 0.000 0.265 385 M C 0.711 177.076 176.300 0.109 0.000 1.068 385 M CA 0.745 56.120 55.300 0.124 0.000 1.118 385 M CB 0.293 32.984 32.600 0.152 0.000 1.395 385 M HN -0.006 nan 8.290 nan 0.000 0.435 386 V N -3.316 116.628 119.914 0.050 0.000 2.919 386 V HA 0.366 4.487 4.120 0.002 0.000 0.316 386 V C 0.538 176.632 176.094 0.001 0.000 1.077 386 V CA -1.037 61.269 62.300 0.010 0.000 0.977 386 V CB 1.903 33.719 31.823 -0.011 0.000 1.039 386 V HN 0.063 nan 8.190 nan 0.000 0.441 387 K N 1.261 121.650 120.400 -0.017 0.000 2.305 387 K HA 0.521 4.842 4.320 0.002 0.000 0.199 387 K C 0.501 177.086 176.600 -0.025 0.000 1.047 387 K CA 1.195 57.471 56.287 -0.019 0.000 0.976 387 K CB 0.672 33.156 32.500 -0.026 0.000 0.765 387 K HN 1.023 nan 8.250 nan 0.000 0.474 388 A N 1.540 124.341 122.820 -0.032 0.000 2.604 388 A HA 0.479 4.800 4.320 0.002 0.000 0.295 388 A C -2.828 174.735 177.584 -0.036 0.000 1.067 388 A CA -1.309 50.709 52.037 -0.033 0.000 0.683 388 A CB 0.892 19.870 19.000 -0.038 0.000 1.281 388 A HN -0.136 nan 8.150 nan 0.000 0.407 389 P HA 0.338 nan 4.420 nan 0.000 0.270 389 P C -0.281 176.993 177.300 -0.043 0.000 1.223 389 P CA -0.388 62.691 63.100 -0.034 0.000 0.785 389 P CB 0.336 32.018 31.700 -0.031 0.000 0.923 390 R N 1.503 121.975 120.500 -0.046 0.000 2.638 390 R HA -0.017 4.325 4.340 0.002 0.000 0.268 390 R C 0.386 176.653 176.300 -0.055 0.000 1.006 390 R CA 0.060 56.130 56.100 -0.050 0.000 1.088 390 R CB -0.407 29.866 30.300 -0.045 0.000 0.950 390 R HN 0.405 nan 8.270 nan 0.000 0.419 391 N N 1.137 119.806 118.700 -0.051 0.000 2.322 391 N HA -0.052 4.689 4.740 0.002 0.000 0.216 391 N C -1.319 174.152 175.510 -0.065 0.000 1.144 391 N CA -0.399 52.619 53.050 -0.053 0.000 0.830 391 N CB -0.276 38.186 38.487 -0.042 0.000 1.034 391 N HN 0.827 nan 8.380 nan 0.000 0.484 392 N N -2.174 116.470 118.700 -0.093 0.000 2.591 392 N HA 0.403 5.144 4.740 0.002 0.000 0.263 392 N C -2.868 172.451 175.510 -0.319 0.000 1.308 392 N CA -1.347 51.587 53.050 -0.193 0.000 0.837 392 N CB 1.522 39.983 38.487 -0.044 0.000 1.548 392 N HN -0.247 nan 8.380 nan 0.000 0.493 393 P HA 0.182 nan 4.420 nan 0.000 0.257 393 P C -0.767 176.254 177.300 -0.466 0.000 1.325 393 P CA 0.157 62.957 63.100 -0.500 0.000 0.850 393 P CB -0.306 31.090 31.700 -0.507 0.000 1.324 394 F N 0.634 120.557 119.950 -0.045 0.000 2.733 394 F HA 0.290 4.818 4.527 0.002 0.000 0.344 394 F C 1.141 176.848 175.800 -0.155 0.000 1.179 394 F CA -0.541 57.402 58.000 -0.095 0.000 1.316 394 F CB -0.533 38.409 39.000 -0.096 0.000 1.577 394 F HN -0.248 nan 8.300 nan 0.000 0.591 395 M N 0.657 120.240 119.600 -0.028 0.000 2.216 395 M HA 0.278 4.759 4.480 0.002 0.000 0.356 395 M C -0.444 175.733 176.300 -0.206 0.000 1.205 395 M CA -0.313 54.904 55.300 -0.138 0.000 1.122 395 M CB 0.794 33.215 32.600 -0.299 0.000 1.571 395 M HN 0.093 nan 8.290 nan 0.000 0.464 396 F N 2.391 122.259 119.950 -0.137 0.000 2.443 396 F HA 0.343 4.872 4.527 0.002 0.000 0.353 396 F C -0.367 175.258 175.800 -0.292 0.000 1.101 396 F CA 0.269 58.220 58.000 -0.082 0.000 1.226 396 F CB 0.399 39.376 39.000 -0.040 0.000 1.140 396 F HN 0.313 nan 8.300 nan 0.000 0.557 397 F N 1.774 121.822 119.950 0.163 0.000 2.469 397 F HA 0.339 4.868 4.527 0.002 0.000 0.332 397 F C 0.296 176.131 175.800 0.059 0.000 1.103 397 F CA -1.126 56.927 58.000 0.089 0.000 0.979 397 F CB 1.010 40.038 39.000 0.047 0.000 1.137 397 F HN 0.318 nan 8.300 nan 0.000 0.463 398 E N 2.452 122.754 120.200 0.170 0.000 2.392 398 E HA -0.005 4.346 4.350 0.002 0.000 0.264 398 E C 0.988 177.604 176.600 0.025 0.000 1.024 398 E CA -0.054 56.382 56.400 0.060 0.000 0.903 398 E CB 0.708 30.430 29.700 0.037 0.000 0.963 398 E HN 0.678 nan 8.360 nan 0.000 0.432 399 K N 1.599 121.911 120.400 -0.146 0.000 2.209 399 K HA -0.195 4.126 4.320 0.002 0.000 0.204 399 K C 0.820 177.402 176.600 -0.029 0.000 1.048 399 K CA 1.852 57.944 56.287 -0.325 0.000 0.940 399 K CB -0.107 31.729 32.500 -1.105 0.000 0.729 399 K HN 0.399 nan 8.250 nan 0.000 0.451 400 D N 1.104 121.519 120.400 0.025 0.000 2.348 400 D HA -0.125 4.517 4.640 0.002 0.000 0.216 400 D C 1.170 177.541 176.300 0.118 0.000 0.970 400 D CA 0.608 54.675 54.000 0.113 0.000 0.889 400 D CB 0.120 40.969 40.800 0.081 0.000 0.912 400 D HN 0.440 nan 8.370 nan 0.000 0.524 401 E N -0.090 120.182 120.200 0.119 0.000 2.435 401 E HA 0.087 4.438 4.350 0.002 0.000 0.195 401 E C 0.373 177.039 176.600 0.109 0.000 1.029 401 E CA 0.001 56.482 56.400 0.136 0.000 0.865 401 E CB 0.246 30.076 29.700 0.216 0.000 0.833 401 E HN 0.449 nan 8.360 nan 0.000 0.510 402 L N 1.626 122.926 121.223 0.129 0.000 2.418 402 L HA 0.218 4.559 4.340 0.002 0.000 0.265 402 L C 0.469 177.409 176.870 0.116 0.000 1.143 402 L CA -0.441 54.465 54.840 0.110 0.000 0.809 402 L CB 0.646 42.827 42.059 0.203 0.000 1.124 402 L HN -0.140 nan 8.230 nan 0.000 0.456 403 K N 2.316 122.754 120.400 0.064 0.000 2.322 403 K HA 0.259 4.580 4.320 0.002 0.000 0.283 403 K C -2.226 174.415 176.600 0.070 0.000 1.042 403 K CA -1.626 54.693 56.287 0.052 0.000 0.958 403 K CB 0.365 32.875 32.500 0.016 0.000 0.984 403 K HN 0.277 nan 8.250 nan 0.000 0.473 404 P HA -0.060 nan 4.420 nan 0.000 0.265 404 P C -0.809 176.499 177.300 0.013 0.000 1.193 404 P CA 0.311 63.425 63.100 0.024 0.000 0.765 404 P CB 0.654 32.358 31.700 0.006 0.000 0.823 405 S N 0.960 116.662 115.700 0.005 0.000 2.588 405 S HA 0.624 5.095 4.470 0.002 0.000 0.269 405 S C 0.903 175.512 174.600 0.015 0.000 1.157 405 S CA -0.255 57.960 58.200 0.024 0.000 0.824 405 S CB 1.258 64.495 63.200 0.061 0.000 1.126 405 S HN 0.290 nan 8.310 nan 0.000 0.464 406 A N 0.649 123.484 122.820 0.026 0.000 1.958 406 A HA -0.090 4.231 4.320 0.002 0.000 0.221 406 A C 1.759 179.364 177.584 0.036 0.000 1.178 406 A CA 2.113 54.160 52.037 0.017 0.000 0.642 406 A CB -1.413 17.603 19.000 0.026 0.000 0.816 406 A HN 1.033 nan 8.150 nan 0.000 0.453 407 Y N 1.334 121.617 120.300 -0.028 0.000 2.163 407 Y HA -0.207 4.344 4.550 0.002 0.000 0.288 407 Y C 3.039 178.924 175.900 -0.026 0.000 1.136 407 Y CA 2.526 60.619 58.100 -0.012 0.000 1.147 407 Y CB -0.424 38.044 38.460 0.013 0.000 0.987 407 Y HN 0.492 nan 8.280 nan 0.000 0.509 408 T N -2.384 112.254 114.554 0.139 0.000 2.833 408 T HA -0.157 4.194 4.350 0.002 0.000 0.269 408 T C 1.628 176.130 174.700 -0.330 0.000 1.054 408 T CA 1.435 63.492 62.100 -0.072 0.000 1.135 408 T CB -0.289 68.508 68.868 -0.119 0.000 0.869 408 T HN 0.249 nan 8.240 nan 0.000 0.466 409 E N 1.026 121.090 120.200 -0.228 0.000 2.150 409 E HA -0.071 4.280 4.350 0.002 0.000 0.193 409 E C 2.184 178.662 176.600 -0.204 0.000 0.985 409 E CA 1.135 57.396 56.400 -0.233 0.000 0.814 409 E CB -0.264 29.349 29.700 -0.146 0.000 0.752 409 E HN 0.650 nan 8.360 nan 0.000 0.466 410 E N 0.797 120.877 120.200 -0.199 0.000 2.072 410 E HA -0.069 4.282 4.350 0.002 0.000 0.190 410 E C 2.171 178.652 176.600 -0.198 0.000 0.982 410 E CA 0.616 56.888 56.400 -0.213 0.000 0.803 410 E CB -0.246 29.275 29.700 -0.298 0.000 0.755 410 E HN 0.163 nan 8.360 nan 0.000 0.453 411 L N 0.322 121.426 121.223 -0.199 0.000 2.012 411 L HA -0.210 4.131 4.340 0.002 0.000 0.210 411 L C 2.511 179.369 176.870 -0.020 0.000 1.073 411 L CA 1.597 56.412 54.840 -0.042 0.000 0.748 411 L CB -0.415 41.757 42.059 0.187 0.000 0.891 411 L HN 0.084 nan 8.230 nan 0.000 0.431 412 K N 0.095 120.381 120.400 -0.190 0.000 2.026 412 K HA -0.233 4.088 4.320 0.002 0.000 0.208 412 K C 2.195 178.738 176.600 -0.094 0.000 1.048 412 K CA 1.343 57.509 56.287 -0.201 0.000 0.929 412 K CB -0.212 32.039 32.500 -0.414 0.000 0.713 412 K HN 0.144 nan 8.250 nan 0.000 0.439 413 K N 1.343 121.678 120.400 -0.109 0.000 2.160 413 K HA -0.199 4.122 4.320 0.002 0.000 0.206 413 K C 1.682 178.259 176.600 -0.039 0.000 1.047 413 K CA 1.562 57.806 56.287 -0.072 0.000 0.930 413 K CB 0.053 32.505 32.500 -0.080 0.000 0.720 413 K HN 0.093 nan 8.250 nan 0.000 0.450 414 R N -1.369 119.113 120.500 -0.029 0.000 2.312 414 R HA 0.070 4.412 4.340 0.002 0.000 0.205 414 R C 0.708 177.024 176.300 0.025 0.000 0.904 414 R CA 0.522 56.619 56.100 -0.006 0.000 1.052 414 R CB 0.575 30.866 30.300 -0.015 0.000 1.014 414 R HN 0.433 nan 8.270 nan 0.000 0.503 415 G N 1.571 110.399 108.800 0.046 0.000 2.182 415 G HA2 -0.272 3.690 3.960 0.002 0.000 0.248 415 G HA3 -0.272 3.690 3.960 0.002 0.000 0.248 415 G C 0.200 175.170 174.900 0.117 0.000 1.042 415 G CA 0.039 45.190 45.100 0.085 0.000 0.775 415 G HN 0.232 nan 8.290 nan 0.000 0.501 416 M N -0.115 119.574 119.600 0.148 0.000 3.123 416 M HA 0.394 4.875 4.480 0.002 0.000 0.283 416 M C 0.313 176.786 176.300 0.289 0.000 1.191 416 M CA -0.294 55.107 55.300 0.169 0.000 1.012 416 M CB 0.324 33.001 32.600 0.129 0.000 1.247 416 M HN 0.423 nan 8.290 nan 0.000 0.542 417 W N 0.000 121.324 121.300 0.040 0.000 2.388 417 W HA 0.000 4.661 4.660 0.002 0.000 0.303 417 W CA 0.000 57.375 57.345 0.051 0.000 1.226 417 W CB 0.000 29.484 29.460 0.039 0.000 1.126 417 W HN 0.000 nan 8.180 nan 0.000 0.535