REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3mma_1_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 -0.025 0.000 1.055 1 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 2 E N 2.214 122.396 120.200 -0.031 0.000 2.110 2 E HA -0.049 4.302 4.350 0.002 0.000 0.193 2 E C 0.901 177.477 176.600 -0.039 0.000 0.988 2 E CA 1.702 58.082 56.400 -0.035 0.000 0.804 2 E CB 0.106 29.784 29.700 -0.038 0.000 0.745 2 E HN 0.810 nan 8.360 nan 0.000 0.458 3 T N -1.660 112.867 114.554 -0.045 0.000 3.418 3 T HA 0.255 4.607 4.350 0.002 0.000 0.315 3 T C -2.189 172.482 174.700 -0.049 0.000 1.447 3 T CA -1.541 60.526 62.100 -0.055 0.000 1.641 3 T CB 1.512 70.332 68.868 -0.080 0.000 0.904 3 T HN -0.163 nan 8.240 nan 0.000 0.640 4 P HA -0.078 nan 4.420 nan 0.000 0.216 4 P C 1.483 178.784 177.300 0.000 0.000 1.150 4 P CA 0.515 63.608 63.100 -0.011 0.000 0.837 4 P CB 0.207 31.908 31.700 0.001 0.000 0.786 5 L N -1.252 119.980 121.223 0.015 0.000 2.131 5 L HA 0.003 4.344 4.340 0.002 0.000 0.206 5 L C 2.716 179.595 176.870 0.015 0.000 1.087 5 L CA 1.256 56.137 54.840 0.068 0.000 0.767 5 L CB -1.682 40.477 42.059 0.168 0.000 0.917 5 L HN -0.015 nan 8.230 nan 0.000 0.441 6 L N -0.510 120.640 121.223 -0.120 0.000 2.156 6 L HA -0.186 4.156 4.340 0.002 0.000 0.208 6 L C 2.086 178.860 176.870 -0.160 0.000 1.095 6 L CA 0.756 55.455 54.840 -0.235 0.000 0.770 6 L CB -0.383 41.494 42.059 -0.304 0.000 0.914 6 L HN 0.199 nan 8.230 nan 0.000 0.439 7 D N -0.159 120.180 120.400 -0.103 0.000 2.218 7 D HA -0.180 4.462 4.640 0.002 0.000 0.204 7 D C 2.079 178.348 176.300 -0.053 0.000 0.976 7 D CA 0.777 54.729 54.000 -0.081 0.000 0.853 7 D CB -0.049 40.718 40.800 -0.055 0.000 0.939 7 D HN 0.233 nan 8.370 nan 0.000 0.481 8 E N -0.148 120.038 120.200 -0.022 0.000 2.265 8 E HA -0.087 4.264 4.350 0.002 0.000 0.196 8 E C 1.629 178.236 176.600 0.012 0.000 0.996 8 E CA 0.438 56.843 56.400 0.009 0.000 0.832 8 E CB 0.113 29.839 29.700 0.044 0.000 0.756 8 E HN 0.398 nan 8.360 nan 0.000 0.491 9 L N -0.083 121.127 121.223 -0.022 0.000 2.640 9 L HA 0.107 4.449 4.340 0.002 0.000 0.230 9 L C 1.721 178.536 176.870 -0.092 0.000 1.123 9 L CA 0.031 54.856 54.840 -0.025 0.000 0.900 9 L CB 0.135 42.181 42.059 -0.022 0.000 1.146 9 L HN -0.060 nan 8.230 nan 0.000 0.484 10 E N 0.580 120.721 120.200 -0.099 0.000 2.371 10 E HA -0.014 4.337 4.350 0.002 0.000 0.194 10 E C 0.364 176.943 176.600 -0.035 0.000 1.012 10 E CA 0.291 56.638 56.400 -0.089 0.000 0.860 10 E CB 0.421 30.065 29.700 -0.094 0.000 0.811 10 E HN 0.418 nan 8.360 nan 0.000 0.502 11 K N 0.188 120.580 120.400 -0.012 0.000 2.120 11 K HA 0.381 4.702 4.320 0.002 0.000 0.245 11 K C 0.276 176.900 176.600 0.039 0.000 1.024 11 K CA 0.284 56.578 56.287 0.011 0.000 0.906 11 K CB 0.851 33.360 32.500 0.014 0.000 1.051 11 K HN 0.110 nan 8.250 nan 0.000 0.491 12 G N 0.826 109.655 108.800 0.048 0.000 2.690 12 G HA2 -0.138 3.823 3.960 0.002 0.000 0.686 12 G HA3 -0.138 3.823 3.960 0.002 0.000 0.686 12 G C -1.729 173.224 174.900 0.089 0.000 1.277 12 G CA -0.701 44.446 45.100 0.078 0.000 0.799 12 G HN 0.497 nan 8.290 nan 0.000 0.613 13 P HA 0.011 nan 4.420 nan 0.000 0.220 13 P C 1.002 178.401 177.300 0.164 0.000 1.152 13 P CA 0.855 64.023 63.100 0.114 0.000 0.812 13 P CB 0.095 31.864 31.700 0.116 0.000 0.792 14 W N 4.082 125.398 121.300 0.025 0.000 2.223 14 W HA 0.103 4.764 4.660 0.002 0.000 0.334 14 W C -2.031 174.510 176.519 0.038 0.000 1.334 14 W CA -1.577 55.789 57.345 0.035 0.000 1.246 14 W CB 0.241 29.732 29.460 0.051 0.000 1.184 14 W HN -0.045 nan 8.180 nan 0.000 0.563 15 P HA -0.102 nan 4.420 nan 0.000 0.258 15 P C -0.296 176.889 177.300 -0.192 0.000 1.187 15 P CA 0.502 63.352 63.100 -0.417 0.000 0.767 15 P CB 0.672 32.016 31.700 -0.594 0.000 0.770 16 S N 2.801 118.465 115.700 -0.060 0.000 2.528 16 S HA 0.185 4.656 4.470 0.002 0.000 0.277 16 S C 1.160 175.760 174.600 -0.000 0.000 1.297 16 S CA -0.763 57.429 58.200 -0.013 0.000 1.052 16 S CB -0.271 62.871 63.200 -0.096 0.000 0.917 16 S HN 0.374 nan 8.310 nan 0.000 0.492 17 F N 4.383 124.365 119.950 0.052 0.000 2.367 17 F HA 0.110 4.638 4.527 0.002 0.000 0.298 17 F C 1.553 177.374 175.800 0.034 0.000 1.094 17 F CA 0.426 58.456 58.000 0.050 0.000 1.409 17 F CB -0.862 38.193 39.000 0.091 0.000 1.064 17 F HN 0.395 nan 8.300 nan 0.000 0.528 18 V N 1.136 120.530 119.914 -0.865 0.000 2.407 18 V HA -0.271 3.850 4.120 0.002 0.000 0.248 18 V C 2.650 178.602 176.094 -0.236 0.000 1.055 18 V CA 2.173 64.131 62.300 -0.571 0.000 1.049 18 V CB -0.911 30.530 31.823 -0.636 0.000 0.662 18 V HN 0.409 nan 8.190 nan 0.000 0.455 19 K N -0.223 120.063 120.400 -0.190 0.000 2.097 19 K HA -0.188 4.133 4.320 0.002 0.000 0.206 19 K C 2.253 178.822 176.600 -0.052 0.000 1.049 19 K CA 1.309 57.535 56.287 -0.101 0.000 0.933 19 K CB -0.018 32.429 32.500 -0.087 0.000 0.717 19 K HN 0.416 nan 8.250 nan 0.000 0.442 20 E N 0.821 121.011 120.200 -0.017 0.000 2.051 20 E HA -0.179 4.172 4.350 0.002 0.000 0.192 20 E C 2.081 178.709 176.600 0.047 0.000 0.991 20 E CA 1.087 57.506 56.400 0.031 0.000 0.799 20 E CB -0.254 29.498 29.700 0.086 0.000 0.748 20 E HN 0.391 nan 8.360 nan 0.000 0.449 21 I N 1.061 121.669 120.570 0.063 0.000 2.179 21 I HA -0.283 3.888 4.170 0.002 0.000 0.242 21 I C 2.446 178.579 176.117 0.027 0.000 1.088 21 I CA 1.231 62.575 61.300 0.074 0.000 1.357 21 I CB -0.205 37.854 38.000 0.098 0.000 1.051 21 I HN 0.032 nan 8.210 nan 0.000 0.409 22 K N 0.788 121.181 120.400 -0.012 0.000 2.009 22 K HA -0.242 4.080 4.320 0.002 0.000 0.210 22 K C 2.209 178.798 176.600 -0.018 0.000 1.049 22 K CA 1.438 57.710 56.287 -0.025 0.000 0.929 22 K CB -0.241 32.230 32.500 -0.048 0.000 0.714 22 K HN 0.153 nan 8.250 nan 0.000 0.440 23 K N 0.525 120.914 120.400 -0.019 0.000 2.173 23 K HA -0.188 4.134 4.320 0.002 0.000 0.207 23 K C 1.816 178.410 176.600 -0.011 0.000 1.046 23 K CA 1.854 58.130 56.287 -0.019 0.000 0.929 23 K CB -0.020 32.468 32.500 -0.020 0.000 0.720 23 K HN 0.200 nan 8.250 nan 0.000 0.453 24 T N 0.299 114.856 114.554 0.004 0.000 2.643 24 T HA -0.056 4.295 4.350 0.002 0.000 0.256 24 T C 1.888 176.585 174.700 -0.005 0.000 1.061 24 T CA 1.219 63.324 62.100 0.009 0.000 1.163 24 T CB -0.438 68.455 68.868 0.043 0.000 0.865 24 T HN 0.362 nan 8.240 nan 0.000 0.407 25 A N 1.928 124.750 122.820 0.004 0.000 1.884 25 A HA -0.254 4.067 4.320 0.002 0.000 0.219 25 A C 2.181 179.752 177.584 -0.021 0.000 1.197 25 A CA 2.204 54.237 52.037 -0.007 0.000 0.637 25 A CB -0.890 18.110 19.000 0.000 0.000 0.827 25 A HN 0.651 nan 8.150 nan 0.000 0.450 26 E N -0.330 119.857 120.200 -0.022 0.000 2.097 26 E HA -0.187 4.164 4.350 0.002 0.000 0.196 26 E C 1.930 178.511 176.600 -0.032 0.000 1.000 26 E CA 1.401 57.785 56.400 -0.027 0.000 0.804 26 E CB -0.319 29.364 29.700 -0.027 0.000 0.740 26 E HN 0.656 nan 8.360 nan 0.000 0.454 27 L N 0.032 121.236 121.223 -0.032 0.000 2.270 27 L HA -0.032 4.309 4.340 0.002 0.000 0.210 27 L C 2.444 179.285 176.870 -0.049 0.000 1.104 27 L CA 0.304 55.121 54.840 -0.038 0.000 0.804 27 L CB -0.218 41.820 42.059 -0.036 0.000 0.937 27 L HN 0.220 nan 8.230 nan 0.000 0.450 28 M N -0.262 119.306 119.600 -0.053 0.000 2.200 28 M HA -0.145 4.336 4.480 0.002 0.000 0.265 28 M C 1.909 178.168 176.300 -0.069 0.000 1.066 28 M CA 1.625 56.881 55.300 -0.073 0.000 1.127 28 M CB -0.662 31.890 32.600 -0.081 0.000 1.379 28 M HN 0.252 nan 8.290 nan 0.000 0.420 29 E N -0.129 120.040 120.200 -0.052 0.000 2.216 29 E HA -0.135 4.216 4.350 0.002 0.000 0.192 29 E C 1.996 178.569 176.600 -0.045 0.000 0.988 29 E CA 0.703 57.075 56.400 -0.046 0.000 0.834 29 E CB 0.022 29.701 29.700 -0.036 0.000 0.772 29 E HN 0.389 nan 8.360 nan 0.000 0.479 30 K N 0.684 121.058 120.400 -0.044 0.000 2.148 30 K HA -0.067 4.254 4.320 0.002 0.000 0.204 30 K C 2.022 178.594 176.600 -0.047 0.000 1.050 30 K CA 0.975 57.238 56.287 -0.041 0.000 0.942 30 K CB 0.017 32.495 32.500 -0.037 0.000 0.724 30 K HN 0.085 nan 8.250 nan 0.000 0.446 31 A N 0.928 123.714 122.820 -0.057 0.000 1.872 31 A HA -0.017 4.304 4.320 0.002 0.000 0.214 31 A C 2.298 179.839 177.584 -0.071 0.000 1.187 31 A CA 1.559 53.556 52.037 -0.066 0.000 0.614 31 A CB -0.753 18.199 19.000 -0.080 0.000 0.826 31 A HN 0.400 nan 8.150 nan 0.000 0.442 32 A N -0.128 122.647 122.820 -0.076 0.000 1.933 32 A HA 0.181 4.503 4.320 0.002 0.000 0.218 32 A C 2.391 179.940 177.584 -0.058 0.000 1.175 32 A CA 1.934 53.925 52.037 -0.076 0.000 0.628 32 A CB -0.869 18.084 19.000 -0.078 0.000 0.814 32 A HN 1.067 nan 8.150 nan 0.000 0.444 33 A N -0.531 122.260 122.820 -0.049 0.000 2.119 33 A HA -0.037 4.284 4.320 0.002 0.000 0.217 33 A C 1.599 179.161 177.584 -0.038 0.000 1.153 33 A CA 1.288 53.301 52.037 -0.039 0.000 0.692 33 A CB -0.309 18.670 19.000 -0.034 0.000 0.799 33 A HN 0.608 nan 8.150 nan 0.000 0.458 34 E N -1.286 118.888 120.200 -0.043 0.000 2.437 34 E HA 0.313 4.664 4.350 0.002 0.000 0.189 34 E C 0.924 177.498 176.600 -0.043 0.000 1.054 34 E CA 0.231 56.607 56.400 -0.040 0.000 0.874 34 E CB -0.044 29.632 29.700 -0.040 0.000 1.011 34 E HN 0.662 nan 8.360 nan 0.000 0.474 35 G N 1.883 110.654 108.800 -0.048 0.000 2.136 35 G HA2 -0.319 3.642 3.960 0.002 0.000 0.242 35 G HA3 -0.319 3.642 3.960 0.002 0.000 0.242 35 G C 0.191 175.052 174.900 -0.065 0.000 0.989 35 G CA 0.087 45.157 45.100 -0.051 0.000 0.682 35 G HN 0.178 nan 8.290 nan 0.000 0.522 36 K N 0.081 120.435 120.400 -0.077 0.000 2.202 36 K HA 0.298 4.619 4.320 0.002 0.000 0.264 36 K C 0.033 176.554 176.600 -0.132 0.000 1.010 36 K CA -0.447 55.781 56.287 -0.099 0.000 0.940 36 K CB 0.410 32.850 32.500 -0.101 0.000 0.983 36 K HN 0.023 nan 8.250 nan 0.000 0.475 37 D N 2.552 122.853 120.400 -0.165 0.000 2.767 37 D HA 0.049 4.690 4.640 0.002 0.000 0.231 37 D C -1.124 174.986 176.300 -0.317 0.000 1.105 37 D CA 0.002 53.864 54.000 -0.229 0.000 1.024 37 D CB -0.276 40.376 40.800 -0.248 0.000 1.123 37 D HN 0.051 nan 8.370 nan 0.000 0.470 38 V N 3.671 123.429 119.914 -0.260 0.000 2.333 38 V HA 0.152 4.273 4.120 0.002 0.000 0.274 38 V C 1.483 177.407 176.094 -0.283 0.000 1.028 38 V CA -0.668 61.458 62.300 -0.290 0.000 0.851 38 V CB 1.615 33.312 31.823 -0.211 0.000 1.000 38 V HN 0.107 nan 8.190 nan 0.000 0.456 39 K N 3.359 123.520 120.400 -0.398 0.000 2.167 39 K HA 0.207 4.528 4.320 0.002 0.000 0.203 39 K C 0.532 177.005 176.600 -0.211 0.000 1.052 39 K CA 1.179 57.252 56.287 -0.357 0.000 0.956 39 K CB 0.177 32.266 32.500 -0.686 0.000 0.735 39 K HN 0.520 nan 8.250 nan 0.000 0.451 40 M N 1.498 120.956 119.600 -0.236 0.000 2.386 40 M HA 0.154 4.635 4.480 0.002 0.000 0.245 40 M C -2.064 174.168 176.300 -0.113 0.000 0.982 40 M CA -1.582 53.654 55.300 -0.107 0.000 0.860 40 M CB 1.613 34.165 32.600 -0.080 0.000 1.371 40 M HN -0.195 nan 8.290 nan 0.000 0.425 41 P HA 0.027 nan 4.420 nan 0.000 0.230 41 P C 0.583 177.864 177.300 -0.032 0.000 1.168 41 P CA 0.894 63.950 63.100 -0.073 0.000 0.793 41 P CB 0.215 31.873 31.700 -0.069 0.000 0.851 42 K N -0.407 119.989 120.400 -0.006 0.000 2.418 42 K HA 0.094 4.415 4.320 0.002 0.000 0.195 42 K C 2.166 178.789 176.600 0.039 0.000 1.035 42 K CA 0.683 56.976 56.287 0.010 0.000 1.003 42 K CB -0.670 31.838 32.500 0.015 0.000 0.793 42 K HN 0.096 nan 8.250 nan 0.000 0.494 43 G N 1.810 110.657 108.800 0.078 0.000 2.514 43 G HA2 -0.334 3.627 3.960 0.002 0.000 0.217 43 G HA3 -0.334 3.627 3.960 0.002 0.000 0.217 43 G C 1.596 176.610 174.900 0.190 0.000 1.198 43 G CA 1.141 46.364 45.100 0.206 0.000 0.780 43 G HN 0.359 nan 8.290 nan 0.000 0.565 44 A N 0.370 123.275 122.820 0.142 0.000 1.968 44 A HA 0.101 4.422 4.320 0.002 0.000 0.217 44 A C 2.296 179.914 177.584 0.057 0.000 1.169 44 A CA 1.833 53.951 52.037 0.134 0.000 0.638 44 A CB -0.358 18.703 19.000 0.103 0.000 0.812 44 A HN 0.408 nan 8.150 nan 0.000 0.446 45 R N -0.236 120.276 120.500 0.020 0.000 2.062 45 R HA -0.043 4.298 4.340 0.002 0.000 0.231 45 R C 2.216 178.494 176.300 -0.036 0.000 1.136 45 R CA 1.853 57.947 56.100 -0.010 0.000 0.948 45 R CB -0.955 29.335 30.300 -0.017 0.000 0.845 45 R HN 0.339 nan 8.270 nan 0.000 0.430 46 G N 1.686 110.457 108.800 -0.050 0.000 2.442 46 G HA2 -0.249 3.712 3.960 0.002 0.000 0.219 46 G HA3 -0.249 3.712 3.960 0.002 0.000 0.219 46 G C 1.404 176.217 174.900 -0.145 0.000 1.141 46 G CA 0.697 45.738 45.100 -0.098 0.000 0.763 46 G HN 0.301 nan 8.290 nan 0.000 0.554 47 L N -0.029 121.106 121.223 -0.147 0.000 2.046 47 L HA 0.008 4.350 4.340 0.002 0.000 0.208 47 L C 2.662 179.520 176.870 -0.020 0.000 1.077 47 L CA 1.750 56.520 54.840 -0.118 0.000 0.747 47 L CB -0.603 41.431 42.059 -0.042 0.000 0.896 47 L HN 0.287 nan 8.230 nan 0.000 0.432 48 L N 0.411 121.626 121.223 -0.012 0.000 2.056 48 L HA -0.197 4.144 4.340 0.002 0.000 0.207 48 L C 2.612 179.448 176.870 -0.056 0.000 1.078 48 L CA 1.743 56.572 54.840 -0.018 0.000 0.749 48 L CB -0.463 41.582 42.059 -0.024 0.000 0.901 48 L HN 0.144 nan 8.230 nan 0.000 0.433 49 K N -0.948 119.407 120.400 -0.074 0.000 2.097 49 K HA -0.232 4.090 4.320 0.002 0.000 0.206 49 K C 2.126 178.652 176.600 -0.123 0.000 1.049 49 K CA 1.692 57.923 56.287 -0.092 0.000 0.933 49 K CB -0.172 32.273 32.500 -0.093 0.000 0.717 49 K HN 0.499 nan 8.250 nan 0.000 0.442 50 Q N 0.870 120.578 119.800 -0.154 0.000 2.083 50 Q HA -0.142 4.199 4.340 0.002 0.000 0.198 50 Q C 2.131 178.058 176.000 -0.122 0.000 0.969 50 Q CA 0.941 56.611 55.803 -0.222 0.000 0.838 50 Q CB 0.014 28.541 28.738 -0.351 0.000 0.900 50 Q HN 0.173 nan 8.270 nan 0.000 0.436 51 L N 1.242 122.447 121.223 -0.030 0.000 2.131 51 L HA -0.165 4.176 4.340 0.002 0.000 0.210 51 L C 2.124 179.016 176.870 0.037 0.000 1.092 51 L CA 2.075 56.957 54.840 0.069 0.000 0.759 51 L CB -0.419 41.698 42.059 0.096 0.000 0.903 51 L HN 0.282 nan 8.230 nan 0.000 0.435 52 E N -0.068 120.105 120.200 -0.046 0.000 2.077 52 E HA -0.212 4.140 4.350 0.002 0.000 0.193 52 E C 2.081 178.701 176.600 0.033 0.000 0.989 52 E CA 1.814 58.190 56.400 -0.041 0.000 0.800 52 E CB -0.342 29.317 29.700 -0.067 0.000 0.746 52 E HN 0.612 nan 8.360 nan 0.000 0.452 53 I N -0.064 120.491 120.570 -0.025 0.000 2.252 53 I HA -0.226 3.945 4.170 0.002 0.000 0.245 53 I C 2.263 178.428 176.117 0.082 0.000 1.102 53 I CA 1.025 62.296 61.300 -0.049 0.000 1.385 53 I CB -0.234 37.617 38.000 -0.248 0.000 1.064 53 I HN 0.056 nan 8.210 nan 0.000 0.414 54 S N -0.219 115.581 115.700 0.166 0.000 2.382 54 S HA -0.201 4.271 4.470 0.002 0.000 0.228 54 S C 1.961 176.728 174.600 0.278 0.000 1.027 54 S CA 1.356 59.738 58.200 0.303 0.000 0.991 54 S CB -0.393 62.985 63.200 0.296 0.000 0.823 54 S HN 0.396 nan 8.310 nan 0.000 0.469 55 Y N 1.467 121.817 120.300 0.084 0.000 2.242 55 Y HA -0.180 4.371 4.550 0.002 0.000 0.291 55 Y C 2.475 178.409 175.900 0.056 0.000 1.137 55 Y CA 1.348 59.492 58.100 0.074 0.000 1.181 55 Y CB -0.047 38.457 38.460 0.073 0.000 0.989 55 Y HN 0.120 nan 8.280 nan 0.000 0.527 56 K N 0.690 121.208 120.400 0.197 0.000 2.025 56 K HA -0.161 4.160 4.320 0.002 0.000 0.207 56 K C 1.243 177.896 176.600 0.088 0.000 1.049 56 K CA 2.265 58.619 56.287 0.112 0.000 0.933 56 K CB -0.355 32.192 32.500 0.079 0.000 0.714 56 K HN 0.073 nan 8.250 nan 0.000 0.438 57 D N 0.441 120.910 120.400 0.115 0.000 2.277 57 D HA -0.020 4.621 4.640 0.002 0.000 0.208 57 D C -0.142 176.191 176.300 0.055 0.000 0.962 57 D CA 0.626 54.689 54.000 0.104 0.000 0.865 57 D CB 0.122 41.044 40.800 0.202 0.000 0.939 57 D HN 0.275 nan 8.370 nan 0.000 0.510 58 K N -0.076 120.350 120.400 0.044 0.000 3.117 58 K HA -0.230 4.091 4.320 0.002 0.000 0.269 58 K C -0.173 176.423 176.600 -0.007 0.000 1.098 58 K CA 0.659 56.941 56.287 -0.008 0.000 0.785 58 K CB -1.542 30.944 32.500 -0.024 0.000 1.242 58 K HN 0.394 nan 8.250 nan 0.000 0.491 59 K N -1.752 118.650 120.400 0.003 0.000 2.536 59 K HA 0.423 4.744 4.320 0.002 0.000 0.269 59 K C -0.378 176.187 176.600 -0.058 0.000 0.965 59 K CA -0.965 55.294 56.287 -0.047 0.000 0.860 59 K CB 1.957 34.390 32.500 -0.111 0.000 1.423 59 K HN -0.084 nan 8.250 nan 0.000 0.438 60 T N -0.069 114.454 114.554 -0.052 0.000 2.855 60 T HA 0.040 4.391 4.350 0.002 0.000 0.314 60 T C -0.024 174.532 174.700 -0.239 0.000 1.077 60 T CA 0.151 62.249 62.100 -0.003 0.000 1.095 60 T CB 0.059 68.991 68.868 0.107 0.000 0.987 60 T HN 0.641 nan 8.240 nan 0.000 0.546 61 H N 2.258 121.245 119.070 -0.138 0.000 2.665 61 H HA 0.197 4.755 4.556 0.002 0.000 0.248 61 H C -1.066 174.003 175.328 -0.432 0.000 1.175 61 H CA -0.293 55.588 56.048 -0.279 0.000 0.952 61 H CB 0.118 29.675 29.762 -0.343 0.000 1.883 61 H HN 0.555 nan 8.280 nan 0.000 0.623 62 W N 3.061 124.434 121.300 0.123 0.000 2.529 62 W HA 0.325 4.987 4.660 0.002 0.000 0.321 62 W C 0.388 176.971 176.519 0.106 0.000 1.047 62 W CA -0.874 56.546 57.345 0.126 0.000 1.216 62 W CB 1.471 31.002 29.460 0.118 0.000 1.357 62 W HN 0.006 nan 8.180 nan 0.000 0.489 63 K N 1.169 121.798 120.400 0.381 0.000 2.267 63 K HA 0.449 4.770 4.320 0.002 0.000 0.236 63 K C -0.063 176.709 176.600 0.287 0.000 1.030 63 K CA -0.910 55.546 56.287 0.281 0.000 0.930 63 K CB 0.639 33.279 32.500 0.233 0.000 1.182 63 K HN 0.409 nan 8.250 nan 0.000 0.474 64 H N -0.601 118.584 119.070 0.193 0.000 2.871 64 H HA 0.034 4.592 4.556 0.002 0.000 0.355 64 H C 0.052 175.527 175.328 0.245 0.000 1.092 64 H CA 0.880 57.035 56.048 0.179 0.000 1.420 64 H CB 0.972 30.799 29.762 0.108 0.000 1.400 64 H HN 0.785 nan 8.280 nan 0.000 0.604 65 G N 1.493 110.508 108.800 0.357 0.000 2.327 65 G HA2 0.301 4.263 3.960 0.002 0.000 0.302 65 G HA3 0.301 4.263 3.960 0.002 0.000 0.302 65 G C 0.396 175.513 174.900 0.361 0.000 1.113 65 G CA -0.329 45.040 45.100 0.448 0.000 0.921 65 G HN 0.703 nan 8.290 nan 0.000 0.425 66 G N 3.183 112.237 108.800 0.423 0.000 2.346 66 G HA2 0.322 4.283 3.960 0.002 0.000 0.275 66 G HA3 0.322 4.283 3.960 0.002 0.000 0.275 66 G C 0.647 175.692 174.900 0.241 0.000 1.190 66 G CA -0.564 44.682 45.100 0.243 0.000 1.015 66 G HN 0.588 nan 8.290 nan 0.000 0.441 67 I N 1.640 122.284 120.570 0.123 0.000 2.919 67 I HA -0.013 4.159 4.170 0.002 0.000 0.303 67 I C 0.625 176.737 176.117 -0.008 0.000 1.221 67 I CA 0.639 61.971 61.300 0.053 0.000 1.444 67 I CB 0.431 38.453 38.000 0.037 0.000 1.331 67 I HN 0.151 nan 8.210 nan 0.000 0.572 68 V N 5.741 125.609 119.914 -0.077 0.000 3.120 68 V HA 0.729 4.850 4.120 0.002 0.000 0.303 68 V C -0.330 175.681 176.094 -0.139 0.000 1.238 68 V CA 0.055 62.265 62.300 -0.150 0.000 1.008 68 V CB 2.530 34.160 31.823 -0.322 0.000 1.064 68 V HN 1.117 nan 8.190 nan 0.000 0.434 69 S N 3.507 119.130 115.700 -0.127 0.000 2.800 69 S HA 0.852 5.323 4.470 0.002 0.000 0.293 69 S C -0.716 173.807 174.600 -0.129 0.000 1.209 69 S CA -0.045 58.089 58.200 -0.111 0.000 0.884 69 S CB 1.299 64.456 63.200 -0.073 0.000 1.244 69 S HN 1.995 nan 8.310 nan 0.000 0.540 70 V N -1.125 118.694 119.914 -0.158 0.000 3.103 70 V HA 0.858 4.979 4.120 0.002 0.000 0.318 70 V C -0.095 175.875 176.094 -0.206 0.000 1.114 70 V CA -1.054 61.117 62.300 -0.214 0.000 1.020 70 V CB 1.221 32.807 31.823 -0.395 0.000 1.085 70 V HN 0.868 nan 8.190 nan 0.000 0.446 71 V N 2.675 122.483 119.914 -0.176 0.000 2.540 71 V HA 0.494 4.615 4.120 0.002 0.000 0.297 71 V C 1.632 177.601 176.094 -0.208 0.000 1.024 71 V CA 1.720 63.937 62.300 -0.138 0.000 1.105 71 V CB -0.422 31.352 31.823 -0.082 0.000 0.938 71 V HN 1.758 nan 8.190 nan 0.000 0.482 72 G N 4.135 112.865 108.800 -0.117 0.000 2.420 72 G HA2 -0.231 3.730 3.960 0.002 0.000 0.221 72 G HA3 -0.231 3.730 3.960 0.002 0.000 0.221 72 G C -0.007 174.953 174.900 0.099 0.000 1.117 72 G CA -0.021 45.046 45.100 -0.054 0.000 0.657 72 G HN 0.528 nan 8.290 nan 0.000 0.512 73 Y N 1.039 121.252 120.300 -0.145 0.000 2.316 73 Y HA 0.615 5.166 4.550 0.002 0.000 0.324 73 Y C 1.587 177.413 175.900 -0.123 0.000 1.267 73 Y CA -0.602 57.408 58.100 -0.150 0.000 1.311 73 Y CB 1.282 39.597 38.460 -0.242 0.000 1.267 73 Y HN 0.244 nan 8.280 nan 0.000 0.516 74 G N -0.495 108.337 108.800 0.054 0.000 2.759 74 G HA2 0.370 4.331 3.960 0.002 0.000 0.208 74 G HA3 0.370 4.331 3.960 0.002 0.000 0.208 74 G C 0.346 175.224 174.900 -0.037 0.000 1.076 74 G CA 0.425 45.516 45.100 -0.015 0.000 0.789 74 G HN 0.906 nan 8.290 nan 0.000 0.546 75 G N -2.421 106.347 108.800 -0.053 0.000 2.630 75 G HA2 0.553 4.514 3.960 0.002 0.000 0.296 75 G HA3 0.553 4.514 3.960 0.002 0.000 0.296 75 G C 0.576 175.432 174.900 -0.073 0.000 1.285 75 G CA -0.301 44.753 45.100 -0.076 0.000 0.958 75 G HN 1.210 nan 8.290 nan 0.000 0.479 76 G N -1.996 106.756 108.800 -0.079 0.000 2.253 76 G HA2 -0.071 3.890 3.960 0.002 0.000 0.209 76 G HA3 -0.071 3.890 3.960 0.002 0.000 0.209 76 G C -0.060 174.792 174.900 -0.080 0.000 0.997 76 G CA 0.337 45.389 45.100 -0.081 0.000 0.640 76 G HN 1.479 nan 8.290 nan 0.000 0.496 77 V N 2.444 122.314 119.914 -0.075 0.000 2.444 77 V HA 0.615 4.736 4.120 0.002 0.000 0.294 77 V C 0.115 176.166 176.094 -0.071 0.000 1.022 77 V CA -0.700 61.553 62.300 -0.078 0.000 0.850 77 V CB 1.787 33.552 31.823 -0.097 0.000 0.992 77 V HN 0.288 nan 8.190 nan 0.000 0.426 78 I N 4.150 124.689 120.570 -0.051 0.000 2.330 78 I HA 0.430 4.601 4.170 0.002 0.000 0.289 78 I C 1.028 177.146 176.117 0.001 0.000 1.001 78 I CA -0.234 61.050 61.300 -0.027 0.000 1.193 78 I CB 1.615 39.604 38.000 -0.019 0.000 1.345 78 I HN 0.744 nan 8.210 nan 0.000 0.461 79 G N 5.292 114.088 108.800 -0.008 0.000 2.442 79 G HA2 0.435 4.396 3.960 0.002 0.000 0.249 79 G HA3 0.435 4.396 3.960 0.002 0.000 0.249 79 G C -0.434 174.598 174.900 0.220 0.000 1.263 79 G CA -0.115 45.024 45.100 0.065 0.000 0.846 79 G HN 0.546 nan 8.290 nan 0.000 0.555 80 R N 0.588 121.255 120.500 0.278 0.000 2.566 80 R HA 0.524 4.866 4.340 0.002 0.000 0.271 80 R C -1.941 174.394 176.300 0.059 0.000 1.071 80 R CA -0.887 55.310 56.100 0.161 0.000 0.915 80 R CB 1.052 31.337 30.300 -0.024 0.000 1.228 80 R HN 0.552 nan 8.270 nan 0.000 0.449 81 Y N 0.333 120.871 120.300 0.398 0.000 2.499 81 Y HA 0.537 5.088 4.550 0.002 0.000 0.347 81 Y C 0.104 176.302 175.900 0.497 0.000 0.987 81 Y CA -0.754 57.594 58.100 0.412 0.000 1.044 81 Y CB 2.601 41.247 38.460 0.310 0.000 1.245 81 Y HN 0.533 nan 8.280 nan 0.000 0.461 82 S N 0.685 116.676 115.700 0.485 0.000 2.525 82 S HA 0.166 4.637 4.470 0.002 0.000 0.278 82 S C 0.418 175.078 174.600 0.098 0.000 1.234 82 S CA -0.671 57.603 58.200 0.124 0.000 1.058 82 S CB 0.381 63.458 63.200 -0.205 0.000 0.983 82 S HN 0.762 nan 8.310 nan 0.000 0.495 83 D N 3.752 124.187 120.400 0.058 0.000 2.363 83 D HA -0.001 4.640 4.640 0.002 0.000 0.226 83 D C 0.740 177.057 176.300 0.029 0.000 1.020 83 D CA 0.522 54.565 54.000 0.071 0.000 0.892 83 D CB -0.246 40.610 40.800 0.093 0.000 0.900 83 D HN 0.513 nan 8.370 nan 0.000 0.531 84 L N 0.291 121.485 121.223 -0.050 0.000 2.912 84 L HA 0.426 4.767 4.340 0.002 0.000 0.240 84 L C 2.058 178.878 176.870 -0.083 0.000 1.262 84 L CA -0.331 54.450 54.840 -0.099 0.000 1.058 84 L CB 0.368 42.296 42.059 -0.218 0.000 1.383 84 L HN 0.158 nan 8.230 nan 0.000 0.512 85 G N 0.921 109.703 108.800 -0.031 0.000 2.469 85 G HA2 -0.268 3.694 3.960 0.002 0.000 0.220 85 G HA3 -0.268 3.694 3.960 0.002 0.000 0.220 85 G C 1.401 176.285 174.900 -0.026 0.000 1.136 85 G CA 1.110 46.203 45.100 -0.012 0.000 0.759 85 G HN 0.679 nan 8.290 nan 0.000 0.562 86 E N -0.432 119.753 120.200 -0.025 0.000 2.190 86 E HA -0.010 4.341 4.350 0.002 0.000 0.191 86 E C 2.251 178.830 176.600 -0.035 0.000 0.978 86 E CA 0.643 57.028 56.400 -0.024 0.000 0.839 86 E CB -0.451 29.241 29.700 -0.014 0.000 0.787 86 E HN 0.526 nan 8.360 nan 0.000 0.473 87 Q N 0.960 120.731 119.800 -0.049 0.000 2.079 87 Q HA -0.023 4.318 4.340 0.002 0.000 0.200 87 Q C 0.517 176.476 176.000 -0.069 0.000 0.974 87 Q CA 0.977 56.744 55.803 -0.060 0.000 0.840 87 Q CB 0.210 28.901 28.738 -0.078 0.000 0.898 87 Q HN 0.315 nan 8.270 nan 0.000 0.430 88 I N 1.210 121.729 120.570 -0.085 0.000 2.503 88 I HA 0.195 4.367 4.170 0.002 0.000 0.277 88 I C -2.113 173.964 176.117 -0.066 0.000 1.078 88 I CA -1.905 59.343 61.300 -0.087 0.000 1.184 88 I CB 1.524 39.446 38.000 -0.131 0.000 1.353 88 I HN -0.016 nan 8.210 nan 0.000 0.490 89 P HA -0.212 nan 4.420 nan 0.000 0.216 89 P C 1.282 178.573 177.300 -0.015 0.000 1.150 89 P CA 1.229 64.313 63.100 -0.027 0.000 0.837 89 P CB 0.107 31.798 31.700 -0.014 0.000 0.786 90 E N 0.157 120.354 120.200 -0.005 0.000 2.478 90 E HA -0.055 4.296 4.350 0.002 0.000 0.198 90 E C 0.992 177.630 176.600 0.063 0.000 1.046 90 E CA 0.997 57.420 56.400 0.038 0.000 0.870 90 E CB -0.625 29.099 29.700 0.040 0.000 0.818 90 E HN 0.262 nan 8.360 nan 0.000 0.527 91 V N -2.254 117.660 119.914 0.000 0.000 3.085 91 V HA 0.270 4.391 4.120 0.002 0.000 0.345 91 V C 1.534 177.696 176.094 0.112 0.000 1.397 91 V CA -0.159 62.157 62.300 0.027 0.000 1.165 91 V CB 0.168 31.888 31.823 -0.172 0.000 1.153 91 V HN -0.029 nan 8.190 nan 0.000 0.495 92 E N 1.118 121.339 120.200 0.035 0.000 2.107 92 E HA -0.036 4.315 4.350 0.002 0.000 0.191 92 E C 0.184 176.762 176.600 -0.036 0.000 0.982 92 E CA 0.872 57.269 56.400 -0.005 0.000 0.809 92 E CB 0.051 29.664 29.700 -0.146 0.000 0.756 92 E HN 0.892 nan 8.360 nan 0.000 0.459 93 H N -1.615 117.466 119.070 0.017 0.000 2.589 93 H HA 0.293 4.850 4.556 0.002 0.000 0.335 93 H C -1.418 173.825 175.328 -0.142 0.000 1.019 93 H CA -0.736 55.117 56.048 -0.325 0.000 1.213 93 H CB 1.107 30.672 29.762 -0.328 0.000 1.472 93 H HN 0.002 nan 8.280 nan 0.000 0.508 94 F N 3.951 123.680 119.950 -0.368 0.000 2.627 94 F HA 0.162 4.690 4.527 0.002 0.000 0.344 94 F C -0.515 175.159 175.800 -0.211 0.000 1.505 94 F CA -0.569 57.331 58.000 -0.166 0.000 1.111 94 F CB -0.075 38.934 39.000 0.016 0.000 1.585 94 F HN 0.625 nan 8.300 nan 0.000 0.582 95 H N 0.447 119.489 119.070 -0.046 0.000 2.732 95 H HA 0.307 4.865 4.556 0.002 0.000 0.351 95 H C 0.507 175.787 175.328 -0.081 0.000 1.090 95 H CA 0.118 56.119 56.048 -0.078 0.000 1.431 95 H CB 0.705 30.431 29.762 -0.060 0.000 1.447 95 H HN 0.268 nan 8.280 nan 0.000 0.582 96 T N 0.853 115.429 114.554 0.037 0.000 2.882 96 T HA 0.570 4.921 4.350 0.002 0.000 0.287 96 T C 0.599 175.281 174.700 -0.029 0.000 0.992 96 T CA -0.928 61.154 62.100 -0.029 0.000 1.076 96 T CB 1.105 69.929 68.868 -0.073 0.000 0.961 96 T HN 0.374 nan 8.240 nan 0.000 0.490 97 M N 2.397 121.946 119.600 -0.085 0.000 2.311 97 M HA 0.413 4.894 4.480 0.002 0.000 0.325 97 M C -0.119 176.025 176.300 -0.261 0.000 1.061 97 M CA -0.652 54.562 55.300 -0.143 0.000 0.957 97 M CB 2.413 34.942 32.600 -0.117 0.000 1.646 97 M HN 0.458 nan 8.290 nan 0.000 0.434 98 R N 3.106 123.476 120.500 -0.218 0.000 2.229 98 R HA 0.550 4.891 4.340 0.002 0.000 0.332 98 R C -0.986 175.169 176.300 -0.242 0.000 0.989 98 R CA -0.570 55.402 56.100 -0.214 0.000 0.842 98 R CB 1.058 31.282 30.300 -0.127 0.000 1.119 98 R HN 0.512 nan 8.270 nan 0.000 0.456 99 I N 2.654 123.027 120.570 -0.329 0.000 2.339 99 I HA 0.125 4.296 4.170 0.002 0.000 0.290 99 I C 0.356 176.449 176.117 -0.040 0.000 0.994 99 I CA -1.065 60.068 61.300 -0.279 0.000 1.191 99 I CB 1.086 38.705 38.000 -0.635 0.000 1.343 99 I HN 0.573 nan 8.210 nan 0.000 0.458 100 N N 6.000 124.738 118.700 0.063 0.000 2.414 100 N HA -0.045 4.696 4.740 0.002 0.000 0.268 100 N C 0.414 176.056 175.510 0.220 0.000 1.286 100 N CA -0.170 52.940 53.050 0.100 0.000 0.896 100 N CB 0.591 39.122 38.487 0.075 0.000 1.093 100 N HN 0.492 nan 8.380 nan 0.000 0.480 101 Q N 4.339 124.242 119.800 0.172 0.000 2.354 101 Q HA 0.336 4.677 4.340 0.002 0.000 0.244 101 Q C -2.685 173.328 176.000 0.021 0.000 0.969 101 Q CA -1.539 54.394 55.803 0.217 0.000 0.885 101 Q CB 0.347 29.177 28.738 0.154 0.000 1.241 101 Q HN 0.308 nan 8.270 nan 0.000 0.461 102 P HA 0.108 nan 4.420 nan 0.000 0.275 102 P C -0.782 176.388 177.300 -0.218 0.000 1.227 102 P CA -0.167 62.854 63.100 -0.131 0.000 0.781 102 P CB 0.602 32.175 31.700 -0.212 0.000 0.906 103 S N 2.115 117.726 115.700 -0.148 0.000 2.626 103 S HA 0.261 4.732 4.470 0.002 0.000 0.303 103 S C 1.565 176.075 174.600 -0.149 0.000 1.256 103 S CA 0.964 59.043 58.200 -0.203 0.000 1.069 103 S CB -0.884 62.269 63.200 -0.078 0.000 0.807 103 S HN 0.955 nan 8.310 nan 0.000 0.500 104 G N 2.974 111.565 108.800 -0.348 0.000 2.143 104 G HA2 -0.250 3.712 3.960 0.002 0.000 0.249 104 G HA3 -0.250 3.712 3.960 0.002 0.000 0.249 104 G C 0.254 175.258 174.900 0.173 0.000 0.981 104 G CA -0.078 45.032 45.100 0.016 0.000 0.665 104 G HN 0.860 nan 8.290 nan 0.000 0.528 105 W N -2.480 118.806 121.300 -0.023 0.000 4.849 105 W HA -0.193 4.469 4.660 0.002 0.000 0.358 105 W C 0.283 176.704 176.519 -0.162 0.000 1.331 105 W CA 0.472 57.739 57.345 -0.129 0.000 0.844 105 W CB -2.589 26.763 29.460 -0.181 0.000 2.434 105 W HN 0.377 nan 8.180 nan 0.000 1.458 106 F N 0.424 120.327 119.950 -0.079 0.000 2.399 106 F HA 0.485 5.013 4.527 0.002 0.000 0.342 106 F C 0.638 176.286 175.800 -0.252 0.000 1.106 106 F CA 0.161 58.142 58.000 -0.032 0.000 1.196 106 F CB 0.492 39.474 39.000 -0.030 0.000 1.163 106 F HN -0.233 nan 8.300 nan 0.000 0.547 107 Y N -0.047 120.443 120.300 0.316 0.000 2.504 107 Y HA 0.406 4.957 4.550 0.002 0.000 0.344 107 Y C -0.213 175.806 175.900 0.200 0.000 1.023 107 Y CA -1.183 57.075 58.100 0.264 0.000 1.020 107 Y CB 2.131 40.740 38.460 0.249 0.000 1.282 107 Y HN 0.538 nan 8.280 nan 0.000 0.454 108 S N -1.126 114.775 115.700 0.336 0.000 2.651 108 S HA 0.261 4.733 4.470 0.002 0.000 0.291 108 S C 0.949 175.686 174.600 0.227 0.000 1.141 108 S CA 0.014 58.352 58.200 0.229 0.000 1.027 108 S CB 1.441 64.739 63.200 0.163 0.000 1.043 108 S HN 0.824 nan 8.310 nan 0.000 0.530 109 T N -0.042 114.601 114.554 0.149 0.000 2.759 109 T HA -0.167 4.184 4.350 0.002 0.000 0.269 109 T C 1.560 176.331 174.700 0.119 0.000 1.042 109 T CA 1.460 63.624 62.100 0.106 0.000 1.140 109 T CB -0.559 68.347 68.868 0.064 0.000 0.864 109 T HN 0.708 nan 8.240 nan 0.000 0.455 110 K N 1.728 122.207 120.400 0.132 0.000 1.978 110 K HA -0.030 4.292 4.320 0.002 0.000 0.214 110 K C 2.706 179.429 176.600 0.205 0.000 1.049 110 K CA 1.404 57.775 56.287 0.140 0.000 0.939 110 K CB -0.890 31.684 32.500 0.123 0.000 0.721 110 K HN 0.345 nan 8.250 nan 0.000 0.441 111 A N 1.210 124.202 122.820 0.286 0.000 1.894 111 A HA -0.270 4.052 4.320 0.002 0.000 0.220 111 A C 2.229 180.062 177.584 0.415 0.000 1.237 111 A CA 2.244 54.568 52.037 0.478 0.000 0.660 111 A CB -1.134 18.237 19.000 0.619 0.000 0.835 111 A HN 0.407 nan 8.150 nan 0.000 0.461 112 L N -1.742 119.659 121.223 0.296 0.000 2.012 112 L HA -0.226 4.115 4.340 0.002 0.000 0.210 112 L C 2.926 179.839 176.870 0.073 0.000 1.073 112 L CA 1.882 56.786 54.840 0.106 0.000 0.748 112 L CB -0.414 41.619 42.059 -0.042 0.000 0.891 112 L HN 0.375 nan 8.230 nan 0.000 0.431 113 R N -0.430 120.121 120.500 0.084 0.000 2.096 113 R HA -0.134 4.208 4.340 0.002 0.000 0.235 113 R C 2.327 178.684 176.300 0.095 0.000 1.127 113 R CA 1.253 57.393 56.100 0.066 0.000 0.968 113 R CB -0.680 29.656 30.300 0.060 0.000 0.861 113 R HN 0.462 nan 8.270 nan 0.000 0.440 114 G N 0.794 109.681 108.800 0.145 0.000 2.421 114 G HA2 -0.248 3.713 3.960 0.002 0.000 0.216 114 G HA3 -0.248 3.713 3.960 0.002 0.000 0.216 114 G C 1.361 176.366 174.900 0.174 0.000 1.171 114 G CA 0.606 45.810 45.100 0.174 0.000 0.775 114 G HN 0.155 nan 8.290 nan 0.000 0.543 115 L N 0.072 121.381 121.223 0.142 0.000 2.042 115 L HA -0.153 4.188 4.340 0.002 0.000 0.210 115 L C 3.065 180.023 176.870 0.146 0.000 1.076 115 L CA 1.011 55.946 54.840 0.157 0.000 0.749 115 L CB -0.553 41.539 42.059 0.055 0.000 0.893 115 L HN 0.262 nan 8.230 nan 0.000 0.432 116 C N -0.345 119.010 119.300 0.092 0.000 2.446 116 C HA -0.144 4.318 4.460 0.002 0.000 0.277 116 C C 2.422 177.445 174.990 0.055 0.000 1.275 116 C CA 0.450 59.504 59.018 0.060 0.000 1.727 116 C CB -0.849 26.909 27.740 0.030 0.000 2.010 116 C HN 0.553 nan 8.230 nan 0.000 0.486 117 D N 0.786 121.225 120.400 0.064 0.000 2.092 117 D HA -0.122 4.519 4.640 0.002 0.000 0.193 117 D C 2.160 178.489 176.300 0.049 0.000 0.994 117 D CA 1.194 55.219 54.000 0.041 0.000 0.828 117 D CB -0.600 40.236 40.800 0.059 0.000 0.963 117 D HN 0.271 nan 8.370 nan 0.000 0.450 118 V N 0.143 120.147 119.914 0.151 0.000 2.358 118 V HA -0.174 3.947 4.120 0.002 0.000 0.246 118 V C 2.065 178.328 176.094 0.283 0.000 1.047 118 V CA 1.201 63.661 62.300 0.266 0.000 1.035 118 V CB -0.404 31.659 31.823 0.401 0.000 0.658 118 V HN 0.415 nan 8.190 nan 0.000 0.452 119 W N 0.800 122.044 121.300 -0.093 0.000 2.476 119 W HA -0.115 4.546 4.660 0.002 0.000 0.281 119 W C 2.370 178.767 176.519 -0.202 0.000 1.230 119 W CA 1.417 58.595 57.345 -0.279 0.000 1.287 119 W CB 0.222 29.204 29.460 -0.797 0.000 1.108 119 W HN 0.392 nan 8.180 nan 0.000 0.567 120 E N 1.064 121.156 120.200 -0.180 0.000 2.085 120 E HA -0.302 4.049 4.350 0.002 0.000 0.194 120 E C 2.188 178.576 176.600 -0.352 0.000 0.994 120 E CA 1.577 57.817 56.400 -0.267 0.000 0.801 120 E CB -0.256 29.353 29.700 -0.152 0.000 0.743 120 E HN 0.160 nan 8.360 nan 0.000 0.453 121 K N -0.487 119.702 120.400 -0.352 0.000 1.984 121 K HA -0.152 4.169 4.320 0.002 0.000 0.209 121 K C 1.596 177.776 176.600 -0.699 0.000 1.046 121 K CA 1.815 57.755 56.287 -0.579 0.000 0.934 121 K CB -0.181 31.885 32.500 -0.723 0.000 0.717 121 K HN 0.225 nan 8.250 nan 0.000 0.438 122 W N -0.008 121.098 121.300 -0.323 0.000 3.114 122 W HA 0.234 4.895 4.660 0.002 0.000 0.279 122 W C 1.017 177.171 176.519 -0.609 0.000 1.277 122 W CA -0.336 56.771 57.345 -0.397 0.000 1.630 122 W CB 0.531 29.941 29.460 -0.085 0.000 1.087 122 W HN 0.175 nan 8.180 nan 0.000 0.637 123 G N -0.442 107.829 108.800 -0.882 0.000 3.251 123 G HA2 0.276 4.237 3.960 0.002 0.000 0.248 123 G HA3 0.276 4.237 3.960 0.002 0.000 0.248 123 G C 0.553 174.773 174.900 -1.134 0.000 1.320 123 G CA 0.193 44.293 45.100 -1.665 0.000 0.982 123 G HN -0.105 nan 8.290 nan 0.000 0.575 124 S N -1.925 113.183 115.700 -0.986 0.000 2.528 124 S HA 0.324 4.795 4.470 0.002 0.000 0.219 124 S C 1.832 176.286 174.600 -0.243 0.000 0.985 124 S CA 1.138 59.150 58.200 -0.313 0.000 0.914 124 S CB 0.133 63.364 63.200 0.052 0.000 0.776 124 S HN 2.452 nan 8.310 nan 0.000 0.526 125 G N 0.389 108.902 108.800 -0.478 0.000 2.159 125 G HA2 -0.192 3.769 3.960 0.002 0.000 0.256 125 G HA3 -0.192 3.769 3.960 0.002 0.000 0.256 125 G C -0.296 174.731 174.900 0.213 0.000 0.977 125 G CA 0.270 45.305 45.100 -0.107 0.000 0.652 125 G HN 0.484 nan 8.290 nan 0.000 0.531 126 L N 1.952 123.403 121.223 0.379 0.000 2.282 126 L HA 0.787 5.128 4.340 0.002 0.000 0.288 126 L C 0.825 177.870 176.870 0.291 0.000 1.033 126 L CA -0.086 54.944 54.840 0.316 0.000 0.807 126 L CB 1.410 43.645 42.059 0.292 0.000 1.209 126 L HN 0.505 nan 8.230 nan 0.000 0.423 127 T N 0.075 114.717 114.554 0.148 0.000 2.901 127 T HA 0.632 4.983 4.350 0.002 0.000 0.293 127 T C -0.498 174.201 174.700 -0.001 0.000 1.084 127 T CA -0.967 61.132 62.100 -0.002 0.000 1.008 127 T CB 1.785 70.661 68.868 0.013 0.000 1.170 127 T HN 0.318 nan 8.240 nan 0.000 0.509 128 N N 0.714 119.318 118.700 -0.159 0.000 2.407 128 N HA 0.488 5.230 4.740 0.002 0.000 0.277 128 N C -1.833 173.432 175.510 -0.408 0.000 0.995 128 N CA -0.491 52.471 53.050 -0.147 0.000 0.903 128 N CB 1.083 39.508 38.487 -0.103 0.000 1.218 128 N HN 0.566 nan 8.380 nan 0.000 0.487 129 F N 2.473 122.298 119.950 -0.208 0.000 2.359 129 F HA 0.332 4.860 4.527 0.002 0.000 0.369 129 F C 0.704 176.419 175.800 -0.142 0.000 1.084 129 F CA -0.458 57.290 58.000 -0.419 0.000 1.096 129 F CB 0.718 39.471 39.000 -0.413 0.000 1.335 129 F HN 0.291 nan 8.300 nan 0.000 0.457 130 H N 0.508 119.581 119.070 0.005 0.000 2.797 130 H HA 0.502 5.059 4.556 0.002 0.000 0.362 130 H C 0.287 175.587 175.328 -0.048 0.000 1.183 130 H CA -0.872 55.150 56.048 -0.043 0.000 1.197 130 H CB 2.016 31.756 29.762 -0.037 0.000 1.835 130 H HN 0.656 nan 8.280 nan 0.000 0.567 131 G N -0.106 108.757 108.800 0.105 0.000 2.614 131 G HA2 -0.022 3.940 3.960 0.002 0.000 0.239 131 G HA3 -0.022 3.940 3.960 0.002 0.000 0.239 131 G C 1.080 176.036 174.900 0.093 0.000 1.240 131 G CA 0.157 45.295 45.100 0.063 0.000 0.842 131 G HN 0.538 nan 8.290 nan 0.000 0.584 132 S N -0.264 115.467 115.700 0.052 0.000 2.353 132 S HA -0.174 4.297 4.470 0.002 0.000 0.222 132 S C 2.632 177.287 174.600 0.092 0.000 1.035 132 S CA 2.309 60.538 58.200 0.049 0.000 1.025 132 S CB -0.490 62.723 63.200 0.022 0.000 0.902 132 S HN 0.714 nan 8.310 nan 0.000 0.440 133 T N -0.392 114.216 114.554 0.089 0.000 2.788 133 T HA 0.183 4.534 4.350 0.002 0.000 0.268 133 T C 1.566 176.393 174.700 0.211 0.000 1.044 133 T CA 1.394 63.558 62.100 0.106 0.000 1.139 133 T CB -0.406 68.493 68.868 0.053 0.000 0.867 133 T HN 0.693 nan 8.240 nan 0.000 0.454 134 G N 0.582 109.551 108.800 0.283 0.000 2.738 134 G HA2 -0.111 3.850 3.960 0.002 0.000 0.195 134 G HA3 -0.111 3.850 3.960 0.002 0.000 0.195 134 G C -0.366 174.822 174.900 0.481 0.000 1.001 134 G CA -0.381 45.049 45.100 0.551 0.000 0.759 134 G HN 0.416 nan 8.290 nan 0.000 0.494 135 D N 1.023 121.566 120.400 0.239 0.000 2.423 135 D HA 0.268 4.909 4.640 0.002 0.000 0.238 135 D C 0.940 177.335 176.300 0.158 0.000 1.142 135 D CA 0.350 54.442 54.000 0.153 0.000 0.884 135 D CB 1.181 41.991 40.800 0.016 0.000 1.199 135 D HN 0.314 nan 8.370 nan 0.000 0.438 136 I N 2.062 122.660 120.570 0.047 0.000 2.556 136 I HA -0.009 4.163 4.170 0.002 0.000 0.284 136 I C 0.468 176.372 176.117 -0.354 0.000 1.114 136 I CA -0.035 61.080 61.300 -0.308 0.000 1.418 136 I CB 0.507 38.278 38.000 -0.383 0.000 1.394 136 I HN 0.050 nan 8.210 nan 0.000 0.552 137 I N 7.247 127.592 120.570 -0.374 0.000 2.306 137 I HA 0.236 4.407 4.170 0.002 0.000 0.288 137 I C -0.126 175.868 176.117 -0.205 0.000 1.036 137 I CA -0.135 61.012 61.300 -0.254 0.000 1.221 137 I CB 0.052 37.948 38.000 -0.173 0.000 1.385 137 I HN 0.432 nan 8.210 nan 0.000 0.472 138 F N 6.516 126.079 119.950 -0.645 0.000 2.434 138 F HA 0.154 4.682 4.527 0.002 0.000 0.358 138 F C 0.421 175.833 175.800 -0.646 0.000 1.136 138 F CA -0.786 56.522 58.000 -1.154 0.000 1.157 138 F CB 0.953 38.956 39.000 -1.663 0.000 1.167 138 F HN 0.312 nan 8.300 nan 0.000 0.539 139 L N 4.893 126.051 121.223 -0.107 0.000 2.288 139 L HA 0.581 4.922 4.340 0.002 0.000 0.283 139 L C 0.065 176.904 176.870 -0.051 0.000 1.072 139 L CA 0.112 54.956 54.840 0.006 0.000 0.862 139 L CB 0.456 42.548 42.059 0.056 0.000 1.245 139 L HN 0.688 nan 8.230 nan 0.000 0.432 140 G N 2.051 110.631 108.800 -0.367 0.000 3.238 140 G HA2 0.091 4.052 3.960 0.002 0.000 0.684 140 G HA3 0.091 4.052 3.960 0.002 0.000 0.684 140 G C -0.446 174.140 174.900 -0.524 0.000 1.156 140 G CA -0.187 44.065 45.100 -1.414 0.000 1.048 140 G HN 0.883 nan 8.290 nan 0.000 0.462 141 T N 0.956 115.408 114.554 -0.171 0.000 2.769 141 T HA 0.744 5.096 4.350 0.002 0.000 0.306 141 T C 0.308 175.100 174.700 0.154 0.000 1.400 141 T CA -0.587 61.576 62.100 0.104 0.000 1.007 141 T CB 1.244 70.304 68.868 0.319 0.000 1.392 141 T HN 0.749 nan 8.240 nan 0.000 0.500 142 R N 0.636 121.318 120.500 0.303 0.000 2.549 142 R HA 0.538 4.879 4.340 0.002 0.000 0.259 142 R C 1.375 177.743 176.300 0.113 0.000 1.095 142 R CA -0.602 55.581 56.100 0.138 0.000 1.148 142 R CB 0.517 30.796 30.300 -0.035 0.000 1.181 142 R HN 0.618 nan 8.270 nan 0.000 0.571 143 S N 1.197 116.878 115.700 -0.032 0.000 2.387 143 S HA -0.127 4.344 4.470 0.002 0.000 0.226 143 S C 1.421 175.951 174.600 -0.117 0.000 1.026 143 S CA 1.253 59.399 58.200 -0.090 0.000 0.972 143 S CB -0.024 63.037 63.200 -0.232 0.000 0.814 143 S HN 0.711 nan 8.310 nan 0.000 0.477 144 E N 0.260 120.341 120.200 -0.199 0.000 2.489 144 E HA -0.048 4.304 4.350 0.002 0.000 0.193 144 E C 0.590 177.128 176.600 -0.103 0.000 1.057 144 E CA 0.540 56.842 56.400 -0.163 0.000 0.866 144 E CB -0.282 29.323 29.700 -0.158 0.000 0.916 144 E HN 0.535 nan 8.360 nan 0.000 0.500 145 Y N 0.998 121.292 120.300 -0.010 0.000 2.503 145 Y HA 0.219 4.770 4.550 0.002 0.000 0.278 145 Y C 2.311 178.086 175.900 -0.208 0.000 1.111 145 Y CA -0.227 57.810 58.100 -0.106 0.000 1.270 145 Y CB -0.386 38.161 38.460 0.145 0.000 1.063 145 Y HN -0.068 nan 8.280 nan 0.000 0.548 146 L N -0.363 120.899 121.223 0.065 0.000 1.990 146 L HA -0.298 4.044 4.340 0.002 0.000 0.213 146 L C 2.592 179.440 176.870 -0.036 0.000 1.072 146 L CA 1.871 56.732 54.840 0.034 0.000 0.755 146 L CB -0.632 41.426 42.059 -0.002 0.000 0.889 146 L HN 0.144 nan 8.230 nan 0.000 0.432 147 Q N 0.177 119.931 119.800 -0.076 0.000 2.030 147 Q HA -0.146 4.195 4.340 0.002 0.000 0.204 147 Q C -0.411 175.512 176.000 -0.128 0.000 0.986 147 Q CA 2.103 57.867 55.803 -0.064 0.000 0.843 147 Q CB -1.314 27.382 28.738 -0.069 0.000 0.904 147 Q HN 0.243 nan 8.270 nan 0.000 0.420 148 P HA -0.111 nan 4.420 nan 0.000 0.217 148 P C 1.375 178.331 177.300 -0.574 0.000 1.150 148 P CA 1.222 64.026 63.100 -0.492 0.000 0.832 148 P CB -0.308 30.856 31.700 -0.893 0.000 0.787 149 C N -1.310 117.565 119.300 -0.709 0.000 2.429 149 C HA -0.153 4.308 4.460 0.002 0.000 0.277 149 C C 2.448 177.477 174.990 0.066 0.000 1.262 149 C CA 0.521 59.344 59.018 -0.324 0.000 1.733 149 C CB -2.189 25.539 27.740 -0.019 0.000 2.010 149 C HN 0.150 nan 8.230 nan 0.000 0.483 150 F N 1.789 121.687 119.950 -0.088 0.000 2.186 150 F HA 0.019 4.547 4.527 0.002 0.000 0.299 150 F C 2.195 177.972 175.800 -0.038 0.000 1.090 150 F CA 2.025 59.998 58.000 -0.045 0.000 1.307 150 F CB -0.789 38.149 39.000 -0.103 0.000 1.019 150 F HN 0.356 nan 8.300 nan 0.000 0.489 151 E N 0.033 120.087 120.200 -0.244 0.000 2.038 151 E HA -0.242 4.109 4.350 0.002 0.000 0.195 151 E C 1.807 178.310 176.600 -0.161 0.000 1.000 151 E CA 1.687 57.917 56.400 -0.282 0.000 0.803 151 E CB -0.210 29.405 29.700 -0.141 0.000 0.750 151 E HN 0.419 nan 8.360 nan 0.000 0.448 152 D N 0.349 120.742 120.400 -0.013 0.000 2.149 152 D HA -0.081 4.560 4.640 0.002 0.000 0.201 152 D C 2.098 178.469 176.300 0.118 0.000 0.972 152 D CA 0.542 54.602 54.000 0.100 0.000 0.835 152 D CB -0.188 40.764 40.800 0.253 0.000 0.966 152 D HN 0.130 nan 8.370 nan 0.000 0.476 153 L N 0.647 121.955 121.223 0.143 0.000 2.042 153 L HA -0.117 4.224 4.340 0.002 0.000 0.210 153 L C 2.454 179.407 176.870 0.139 0.000 1.076 153 L CA 1.513 56.476 54.840 0.206 0.000 0.749 153 L CB -0.560 41.657 42.059 0.263 0.000 0.893 153 L HN 0.108 nan 8.230 nan 0.000 0.432 154 G N -0.994 107.789 108.800 -0.028 0.000 2.484 154 G HA2 -0.187 3.774 3.960 0.002 0.000 0.218 154 G HA3 -0.187 3.774 3.960 0.002 0.000 0.218 154 G C 1.248 176.131 174.900 -0.028 0.000 1.130 154 G CA 0.260 45.316 45.100 -0.074 0.000 0.784 154 G HN 0.300 nan 8.290 nan 0.000 0.543 155 N N 0.147 118.842 118.700 -0.008 0.000 2.336 155 N HA 0.165 4.907 4.740 0.002 0.000 0.189 155 N C 0.515 176.062 175.510 0.061 0.000 1.113 155 N CA -0.091 52.968 53.050 0.016 0.000 0.858 155 N CB 0.285 38.777 38.487 0.009 0.000 0.970 155 N HN 0.254 nan 8.380 nan 0.000 0.471 156 L N 1.036 122.319 121.223 0.101 0.000 2.426 156 L HA 0.047 4.388 4.340 0.002 0.000 0.271 156 L C 1.984 178.918 176.870 0.107 0.000 1.169 156 L CA -0.055 54.865 54.840 0.134 0.000 0.836 156 L CB 0.847 43.036 42.059 0.217 0.000 1.112 156 L HN 0.146 nan 8.230 nan 0.000 0.465 157 E N 2.812 123.071 120.200 0.098 0.000 2.114 157 E HA -0.187 4.165 4.350 0.002 0.000 0.199 157 E C 0.310 176.955 176.600 0.075 0.000 1.008 157 E CA 1.194 57.640 56.400 0.076 0.000 0.810 157 E CB 0.131 29.875 29.700 0.074 0.000 0.739 157 E HN 0.490 nan 8.360 nan 0.000 0.456 158 I N 2.658 123.299 120.570 0.118 0.000 2.388 158 I HA 0.272 4.443 4.170 0.002 0.000 0.281 158 I C -2.366 173.822 176.117 0.118 0.000 1.046 158 I CA -2.245 59.108 61.300 0.089 0.000 1.187 158 I CB 1.218 39.300 38.000 0.136 0.000 1.351 158 I HN -0.060 nan 8.210 nan 0.000 0.472 159 P HA 0.411 nan 4.420 nan 0.000 0.286 159 P C -1.058 176.215 177.300 -0.044 0.000 1.261 159 P CA -0.285 62.870 63.100 0.092 0.000 0.821 159 P CB 0.826 32.555 31.700 0.047 0.000 1.013 160 F N 0.610 120.632 119.950 0.119 0.000 2.520 160 F HA 0.376 4.904 4.527 0.002 0.000 0.322 160 F C 0.765 176.649 175.800 0.141 0.000 1.103 160 F CA -0.331 57.744 58.000 0.124 0.000 0.926 160 F CB 1.596 40.669 39.000 0.122 0.000 1.154 160 F HN 0.190 nan 8.300 nan 0.000 0.453 161 D N 1.310 121.892 120.400 0.304 0.000 2.478 161 D HA 0.416 5.057 4.640 0.002 0.000 0.263 161 D C -0.382 176.091 176.300 0.288 0.000 1.153 161 D CA -0.262 53.946 54.000 0.346 0.000 1.038 161 D CB 1.251 42.234 40.800 0.305 0.000 1.120 161 D HN 0.111 nan 8.370 nan 0.000 0.564 162 I N 0.902 121.652 120.570 0.301 0.000 2.472 162 I HA 0.294 4.465 4.170 0.002 0.000 0.290 162 I C 1.388 177.554 176.117 0.081 0.000 1.016 162 I CA -0.447 60.928 61.300 0.126 0.000 1.348 162 I CB 0.407 38.441 38.000 0.057 0.000 1.417 162 I HN 0.287 nan 8.210 nan 0.000 0.521 163 G N 3.573 112.353 108.800 -0.033 0.000 2.553 163 G HA2 0.490 4.451 3.960 0.002 0.000 0.278 163 G HA3 0.490 4.451 3.960 0.002 0.000 0.278 163 G C -0.002 174.808 174.900 -0.150 0.000 1.349 163 G CA -0.426 44.620 45.100 -0.090 0.000 1.037 163 G HN 0.807 nan 8.290 nan 0.000 0.508 164 G N -0.978 107.727 108.800 -0.158 0.000 2.356 164 G HA2 0.569 4.530 3.960 0.002 0.000 0.322 164 G HA3 0.569 4.530 3.960 0.002 0.000 0.322 164 G C -0.251 174.581 174.900 -0.114 0.000 1.125 164 G CA 0.527 45.521 45.100 -0.176 0.000 0.885 164 G HN 1.317 nan 8.290 nan 0.000 0.467 165 S N 0.437 116.072 115.700 -0.109 0.000 2.607 165 S HA 0.905 5.376 4.470 0.002 0.000 0.273 165 S C 0.439 175.004 174.600 -0.058 0.000 1.148 165 S CA 0.430 58.588 58.200 -0.070 0.000 0.833 165 S CB 1.489 64.654 63.200 -0.057 0.000 1.130 165 S HN 2.571 nan 8.310 nan 0.000 0.470 166 G N 1.320 110.108 108.800 -0.019 0.000 2.498 166 G HA2 -0.148 3.813 3.960 0.002 0.000 0.245 166 G HA3 -0.148 3.813 3.960 0.002 0.000 0.245 166 G C -0.028 174.894 174.900 0.036 0.000 1.204 166 G CA -0.129 44.979 45.100 0.014 0.000 0.933 166 G HN 1.736 nan 8.290 nan 0.000 0.574 167 S N 2.674 118.399 115.700 0.041 0.000 3.334 167 S HA 0.517 4.989 4.470 0.002 0.000 0.188 167 S C -0.237 174.359 174.600 -0.007 0.000 1.404 167 S CA 0.412 58.670 58.200 0.098 0.000 1.040 167 S CB 0.053 63.323 63.200 0.118 0.000 1.352 167 S HN 0.874 nan 8.310 nan 0.000 0.501 168 D N 0.101 120.477 120.400 -0.041 0.000 2.781 168 D HA 0.333 4.974 4.640 0.002 0.000 0.295 168 D C -0.491 175.738 176.300 -0.118 0.000 1.143 168 D CA -1.028 52.793 54.000 -0.298 0.000 1.076 168 D CB 0.193 40.788 40.800 -0.342 0.000 1.444 168 D HN 0.125 nan 8.370 nan 0.000 0.567 169 L N 0.796 121.775 121.223 -0.407 0.000 2.369 169 L HA 0.314 4.656 4.340 0.002 0.000 0.279 169 L C 0.129 176.959 176.870 -0.067 0.000 1.108 169 L CA -0.151 54.661 54.840 -0.046 0.000 0.852 169 L CB -0.048 41.884 42.059 -0.211 0.000 1.169 169 L HN 0.237 nan 8.230 nan 0.000 0.452 170 R N 2.778 123.305 120.500 0.044 0.000 2.707 170 R HA 0.211 4.552 4.340 0.002 0.000 0.270 170 R C -0.082 176.200 176.300 -0.029 0.000 1.083 170 R CA -0.405 55.683 56.100 -0.020 0.000 1.182 170 R CB -0.111 30.188 30.300 -0.001 0.000 1.084 170 R HN 0.640 nan 8.270 nan 0.000 0.528 171 T N 4.777 119.295 114.554 -0.060 0.000 2.778 171 T HA 0.069 4.420 4.350 0.002 0.000 0.282 171 T C -2.064 172.625 174.700 -0.018 0.000 0.983 171 T CA -0.513 61.553 62.100 -0.056 0.000 1.193 171 T CB 0.035 68.873 68.868 -0.049 0.000 0.938 171 T HN 0.259 nan 8.240 nan 0.000 0.523 172 P HA 0.299 nan 4.420 nan 0.000 0.274 172 P C -0.539 176.725 177.300 -0.059 0.000 1.231 172 P CA -0.526 62.575 63.100 0.001 0.000 0.790 172 P CB 0.704 32.416 31.700 0.020 0.000 0.951 173 S N 0.289 115.959 115.700 -0.051 0.000 2.632 173 S HA 0.929 5.400 4.470 0.002 0.000 0.289 173 S C -1.257 173.277 174.600 -0.109 0.000 1.115 173 S CA -0.871 57.230 58.200 -0.165 0.000 0.889 173 S CB 1.906 65.063 63.200 -0.072 0.000 1.116 173 S HN 0.565 nan 8.310 nan 0.000 0.486 174 A N 0.382 123.075 122.820 -0.212 0.000 2.549 174 A HA 0.696 5.017 4.320 0.002 0.000 0.297 174 A C 0.237 177.828 177.584 0.010 0.000 1.061 174 A CA -0.556 51.443 52.037 -0.063 0.000 0.690 174 A CB 0.382 19.345 19.000 -0.061 0.000 1.287 174 A HN 2.032 nan 8.150 nan 0.000 0.402 175 C N 2.006 121.367 119.300 0.103 0.000 2.705 175 C HA 0.384 4.846 4.460 0.002 0.000 0.365 175 C C 2.188 177.275 174.990 0.162 0.000 1.353 175 C CA 0.217 59.341 59.018 0.177 0.000 2.339 175 C CB -0.634 27.181 27.740 0.124 0.000 2.576 175 C HN 1.166 nan 8.230 nan 0.000 0.716 176 M N 1.760 121.492 119.600 0.219 0.000 2.260 176 M HA 0.162 4.643 4.480 0.002 0.000 0.261 176 M C 1.330 177.723 176.300 0.156 0.000 1.066 176 M CA 1.942 57.413 55.300 0.285 0.000 1.082 176 M CB -1.751 31.015 32.600 0.277 0.000 1.388 176 M HN 1.462 nan 8.290 nan 0.000 0.419 177 G N 2.130 110.970 108.800 0.066 0.000 2.652 177 G HA2 -0.317 3.644 3.960 0.002 0.000 0.318 177 G HA3 -0.317 3.644 3.960 0.002 0.000 0.318 177 G C -1.450 173.445 174.900 -0.008 0.000 1.295 177 G CA 0.570 45.658 45.100 -0.019 0.000 0.999 177 G HN 0.448 nan 8.290 nan 0.000 0.548 178 P HA 0.075 nan 4.420 nan 0.000 0.230 178 P C 1.720 178.995 177.300 -0.041 0.000 1.158 178 P CA 2.273 65.354 63.100 -0.032 0.000 0.769 178 P CB -0.335 31.344 31.700 -0.036 0.000 0.807 179 A N -0.352 122.432 122.820 -0.060 0.000 1.969 179 A HA -0.045 4.276 4.320 0.002 0.000 0.218 179 A C 2.137 179.728 177.584 0.011 0.000 1.169 179 A CA 1.324 53.294 52.037 -0.112 0.000 0.635 179 A CB -0.944 17.850 19.000 -0.343 0.000 0.810 179 A HN 0.238 nan 8.150 nan 0.000 0.445 180 L N -3.130 118.136 121.223 0.072 0.000 3.227 180 L HA 0.212 4.554 4.340 0.002 0.000 0.287 180 L C 0.102 176.979 176.870 0.012 0.000 1.161 180 L CA -0.297 54.588 54.840 0.074 0.000 1.048 180 L CB 1.116 43.263 42.059 0.147 0.000 1.541 180 L HN 0.314 nan 8.230 nan 0.000 0.590 181 C N 1.999 121.299 119.300 0.000 0.000 2.281 181 C HA 0.206 4.668 4.460 0.002 0.000 0.323 181 C C 1.718 176.684 174.990 -0.041 0.000 1.270 181 C CA -0.635 58.351 59.018 -0.054 0.000 1.559 181 C CB 0.615 28.337 27.740 -0.030 0.000 2.239 181 C HN 0.497 nan 8.230 nan 0.000 0.488 182 E N 3.603 123.743 120.200 -0.100 0.000 2.472 182 E HA -0.139 4.212 4.350 0.002 0.000 0.200 182 E C 0.703 177.401 176.600 0.164 0.000 1.046 182 E CA 1.200 57.593 56.400 -0.011 0.000 0.871 182 E CB -0.209 29.469 29.700 -0.036 0.000 0.806 182 E HN 0.741 nan 8.360 nan 0.000 0.533 183 F N 1.760 121.713 119.950 0.005 0.000 2.569 183 F HA 0.329 4.857 4.527 0.002 0.000 0.295 183 F C 1.521 177.332 175.800 0.020 0.000 1.115 183 F CA -0.690 57.316 58.000 0.009 0.000 1.450 183 F CB -1.033 37.989 39.000 0.037 0.000 1.107 183 F HN -0.070 nan 8.300 nan 0.000 0.563 184 A N -0.258 122.675 122.820 0.187 0.000 2.591 184 A HA -0.066 4.256 4.320 0.002 0.000 0.244 184 A C 1.174 178.815 177.584 0.094 0.000 1.031 184 A CA 0.299 52.381 52.037 0.075 0.000 0.767 184 A CB -0.459 18.540 19.000 -0.003 0.000 0.942 184 A HN 0.507 nan 8.150 nan 0.000 0.514 185 C N 1.744 121.114 119.300 0.116 0.000 2.780 185 C HA 0.428 4.889 4.460 0.002 0.000 0.267 185 C C 0.355 175.525 174.990 0.301 0.000 1.266 185 C CA 0.677 59.837 59.018 0.237 0.000 1.709 185 C CB -2.241 25.722 27.740 0.370 0.000 1.975 185 C HN 0.871 nan 8.230 nan 0.000 0.582 186 Y N -2.614 117.753 120.300 0.111 0.000 2.713 186 Y HA 0.478 5.029 4.550 0.002 0.000 0.335 186 Y C -1.112 174.835 175.900 0.078 0.000 1.222 186 Y CA -1.337 56.820 58.100 0.094 0.000 1.061 186 Y CB 0.020 38.532 38.460 0.087 0.000 1.314 186 Y HN -0.178 nan 8.280 nan 0.000 0.453 187 D N 1.982 122.519 120.400 0.228 0.000 2.455 187 D HA 0.099 4.740 4.640 0.002 0.000 0.234 187 D C 1.227 177.586 176.300 0.098 0.000 1.224 187 D CA 0.908 54.970 54.000 0.103 0.000 0.999 187 D CB 0.739 41.630 40.800 0.151 0.000 1.072 187 D HN 0.795 nan 8.370 nan 0.000 0.514 188 T N 0.829 115.280 114.554 -0.172 0.000 2.720 188 T HA -0.213 4.138 4.350 0.002 0.000 0.268 188 T C 1.961 176.663 174.700 0.004 0.000 1.037 188 T CA 0.447 62.481 62.100 -0.110 0.000 1.144 188 T CB -0.046 68.689 68.868 -0.222 0.000 0.864 188 T HN 0.225 nan 8.240 nan 0.000 0.444 189 L N 1.332 122.539 121.223 -0.027 0.000 2.056 189 L HA 0.135 4.476 4.340 0.002 0.000 0.207 189 L C 2.816 179.689 176.870 0.005 0.000 1.078 189 L CA 1.590 56.410 54.840 -0.034 0.000 0.749 189 L CB -1.176 40.831 42.059 -0.087 0.000 0.901 189 L HN 0.260 nan 8.230 nan 0.000 0.433 190 E N -0.319 119.900 120.200 0.032 0.000 2.058 190 E HA -0.247 4.104 4.350 0.002 0.000 0.194 190 E C 2.127 178.783 176.600 0.094 0.000 0.997 190 E CA 1.258 57.715 56.400 0.095 0.000 0.801 190 E CB -0.436 29.358 29.700 0.158 0.000 0.746 190 E HN 0.240 nan 8.360 nan 0.000 0.450 191 L N 0.191 121.396 121.223 -0.029 0.000 2.042 191 L HA -0.177 4.164 4.340 0.002 0.000 0.210 191 L C 2.473 179.266 176.870 -0.128 0.000 1.076 191 L CA 2.102 56.744 54.840 -0.330 0.000 0.749 191 L CB -1.077 40.781 42.059 -0.335 0.000 0.893 191 L HN 0.459 nan 8.230 nan 0.000 0.432 192 C N -1.162 118.126 119.300 -0.020 0.000 2.413 192 C HA -0.255 4.207 4.460 0.002 0.000 0.277 192 C C 2.767 177.767 174.990 0.017 0.000 1.228 192 C CA 1.211 60.225 59.018 -0.007 0.000 1.731 192 C CB -1.153 26.567 27.740 -0.032 0.000 2.042 192 C HN 0.715 nan 8.230 nan 0.000 0.468 193 Y N 1.327 121.586 120.300 -0.068 0.000 2.145 193 Y HA -0.113 4.438 4.550 0.002 0.000 0.286 193 Y C 2.378 178.258 175.900 -0.032 0.000 1.145 193 Y CA 2.346 60.412 58.100 -0.056 0.000 1.148 193 Y CB -0.721 37.705 38.460 -0.056 0.000 0.981 193 Y HN 0.425 nan 8.280 nan 0.000 0.507 194 D N 0.231 120.728 120.400 0.161 0.000 2.123 194 D HA -0.216 4.425 4.640 0.002 0.000 0.196 194 D C 2.132 178.400 176.300 -0.054 0.000 0.992 194 D CA 1.778 55.837 54.000 0.097 0.000 0.833 194 D CB -0.147 40.794 40.800 0.234 0.000 0.954 194 D HN 0.489 nan 8.370 nan 0.000 0.455 195 L N 0.293 121.494 121.223 -0.038 0.000 2.005 195 L HA -0.159 4.182 4.340 0.002 0.000 0.207 195 L C 2.809 179.679 176.870 -0.000 0.000 1.072 195 L CA 1.462 56.320 54.840 0.029 0.000 0.744 195 L CB -0.831 41.289 42.059 0.101 0.000 0.895 195 L HN 0.021 nan 8.230 nan 0.000 0.433 196 T N -0.322 114.184 114.554 -0.080 0.000 2.685 196 T HA -0.246 4.105 4.350 0.002 0.000 0.268 196 T C 1.936 176.502 174.700 -0.223 0.000 1.034 196 T CA 1.485 63.496 62.100 -0.148 0.000 1.149 196 T CB -0.142 68.602 68.868 -0.206 0.000 0.860 196 T HN 0.139 nan 8.240 nan 0.000 0.449 197 M N 1.015 120.409 119.600 -0.343 0.000 2.123 197 M HA -0.013 4.469 4.480 0.002 0.000 0.263 197 M C 2.651 178.813 176.300 -0.230 0.000 1.069 197 M CA 1.387 56.493 55.300 -0.323 0.000 1.133 197 M CB -1.796 30.544 32.600 -0.432 0.000 1.356 197 M HN 0.232 nan 8.290 nan 0.000 0.415 198 T N -0.090 114.294 114.554 -0.283 0.000 2.684 198 T HA -0.174 4.177 4.350 0.002 0.000 0.267 198 T C 0.655 175.049 174.700 -0.511 0.000 1.036 198 T CA 1.388 63.216 62.100 -0.453 0.000 1.148 198 T CB -0.397 68.058 68.868 -0.689 0.000 0.863 198 T HN 0.376 nan 8.240 nan 0.000 0.436 199 Y N 1.394 121.682 120.300 -0.020 0.000 2.839 199 Y HA 0.342 4.893 4.550 0.002 0.000 0.361 199 Y C 1.791 177.592 175.900 -0.165 0.000 1.008 199 Y CA -0.868 57.203 58.100 -0.048 0.000 1.534 199 Y CB -0.008 38.469 38.460 0.029 0.000 1.395 199 Y HN -0.013 nan 8.280 nan 0.000 0.534 200 Q N 0.727 120.483 119.800 -0.073 0.000 2.061 200 Q HA -0.234 4.107 4.340 0.002 0.000 0.204 200 Q C 1.557 177.473 176.000 -0.141 0.000 0.984 200 Q CA 2.000 57.730 55.803 -0.122 0.000 0.846 200 Q CB -0.117 28.623 28.738 0.004 0.000 0.902 200 Q HN 0.650 nan 8.270 nan 0.000 0.421 201 D N 0.441 120.799 120.400 -0.071 0.000 2.104 201 D HA -0.174 4.468 4.640 0.002 0.000 0.194 201 D C 1.377 177.523 176.300 -0.256 0.000 0.994 201 D CA 1.331 55.272 54.000 -0.099 0.000 0.830 201 D CB 0.127 40.894 40.800 -0.055 0.000 0.959 201 D HN 0.154 nan 8.370 nan 0.000 0.452 202 E N -0.615 119.386 120.200 -0.331 0.000 2.338 202 E HA -0.022 4.329 4.350 0.002 0.000 0.197 202 E C 1.826 178.002 176.600 -0.707 0.000 1.007 202 E CA 0.199 56.188 56.400 -0.685 0.000 0.849 202 E CB -0.023 29.167 29.700 -0.850 0.000 0.774 202 E HN 0.382 nan 8.360 nan 0.000 0.506 203 L N -0.391 120.519 121.223 -0.521 0.000 2.145 203 L HA -0.047 4.294 4.340 0.002 0.000 0.201 203 L C 1.887 178.410 176.870 -0.577 0.000 1.075 203 L CA 1.032 55.544 54.840 -0.546 0.000 0.773 203 L CB 0.050 41.755 42.059 -0.591 0.000 0.936 203 L HN 0.203 nan 8.230 nan 0.000 0.451 204 H N -0.028 118.772 119.070 -0.450 0.000 2.448 204 H HA 0.163 4.720 4.556 0.002 0.000 0.292 204 H C 0.405 175.506 175.328 -0.378 0.000 1.035 204 H CA 0.560 56.246 56.048 -0.603 0.000 1.349 204 H CB 0.215 29.364 29.762 -1.022 0.000 1.425 204 H HN 0.233 nan 8.280 nan 0.000 0.539 205 R N 1.561 121.934 120.500 -0.211 0.000 2.312 205 R HA 0.259 4.601 4.340 0.002 0.000 0.310 205 R C -2.689 173.432 176.300 -0.299 0.000 1.064 205 R CA -1.887 54.103 56.100 -0.183 0.000 0.983 205 R CB 1.326 31.552 30.300 -0.124 0.000 1.139 205 R HN 0.044 nan 8.270 nan 0.000 0.536 206 P HA 0.039 nan 4.420 nan 0.000 0.266 206 P C 0.028 177.154 177.300 -0.291 0.000 1.215 206 P CA 0.184 63.097 63.100 -0.311 0.000 0.763 206 P CB 0.772 32.371 31.700 -0.169 0.000 0.806 207 M N 0.311 119.648 119.600 -0.439 0.000 2.231 207 M HA 0.171 4.652 4.480 0.002 0.000 0.347 207 M C -0.447 175.753 176.300 -0.167 0.000 0.901 207 M CA 0.244 55.364 55.300 -0.299 0.000 1.064 207 M CB 0.141 32.546 32.600 -0.325 0.000 1.861 207 M HN 0.310 nan 8.290 nan 0.000 0.638 208 W N 1.721 122.853 121.300 -0.280 0.000 2.332 208 W HA 0.353 5.015 4.660 0.002 0.000 0.351 208 W C -1.553 174.682 176.519 -0.473 0.000 1.195 208 W CA -1.854 55.194 57.345 -0.495 0.000 1.334 208 W CB -0.809 28.272 29.460 -0.631 0.000 1.206 208 W HN -0.079 nan 8.180 nan 0.000 0.637 209 P HA -0.140 nan 4.420 nan 0.000 0.222 209 P C -0.313 176.944 177.300 -0.072 0.000 1.147 209 P CA 1.894 64.797 63.100 -0.328 0.000 0.790 209 P CB 0.297 31.664 31.700 -0.554 0.000 0.780 210 Y N -1.467 118.771 120.300 -0.103 0.000 2.930 210 Y HA 0.242 4.794 4.550 0.002 0.000 0.336 210 Y C -0.806 175.349 175.900 0.425 0.000 1.416 210 Y CA -2.334 55.863 58.100 0.161 0.000 1.091 210 Y CB 0.515 39.120 38.460 0.241 0.000 1.631 210 Y HN -0.358 nan 8.280 nan 0.000 0.436 211 K N 1.492 121.975 120.400 0.138 0.000 2.180 211 K HA 0.519 4.841 4.320 0.002 0.000 0.251 211 K C -1.634 175.153 176.600 0.312 0.000 1.014 211 K CA -0.107 56.253 56.287 0.121 0.000 0.913 211 K CB 1.274 33.652 32.500 -0.204 0.000 1.008 211 K HN 0.467 nan 8.250 nan 0.000 0.490 212 F N 0.399 120.437 119.950 0.147 0.000 2.588 212 F HA 0.394 4.923 4.527 0.002 0.000 0.314 212 F C -1.429 174.405 175.800 0.056 0.000 1.134 212 F CA -0.710 57.325 58.000 0.058 0.000 0.961 212 F CB 2.059 41.139 39.000 0.134 0.000 1.239 212 F HN 0.517 nan 8.300 nan 0.000 0.448 213 K N 6.810 127.071 120.400 -0.231 0.000 2.318 213 K HA 0.739 5.060 4.320 0.002 0.000 0.249 213 K C -1.426 175.139 176.600 -0.058 0.000 0.942 213 K CA -0.836 55.409 56.287 -0.069 0.000 0.808 213 K CB 2.904 35.333 32.500 -0.118 0.000 1.189 213 K HN 0.524 nan 8.250 nan 0.000 0.428 214 I N 2.145 122.776 120.570 0.102 0.000 2.533 214 I HA 0.367 4.538 4.170 0.002 0.000 0.290 214 I C -0.881 175.296 176.117 0.099 0.000 1.056 214 I CA -0.798 60.599 61.300 0.161 0.000 1.057 214 I CB 1.993 40.142 38.000 0.247 0.000 1.240 214 I HN 0.352 nan 8.210 nan 0.000 0.423 215 K N 4.808 125.261 120.400 0.089 0.000 2.427 215 K HA 0.645 4.967 4.320 0.002 0.000 0.252 215 K C -1.589 175.067 176.600 0.094 0.000 0.931 215 K CA -0.600 55.731 56.287 0.074 0.000 0.793 215 K CB 2.446 34.982 32.500 0.060 0.000 1.211 215 K HN 0.554 nan 8.250 nan 0.000 0.426 216 C N 2.228 121.589 119.300 0.102 0.000 2.281 216 C HA 0.747 5.208 4.460 0.002 0.000 0.323 216 C C 0.122 175.188 174.990 0.126 0.000 1.270 216 C CA -0.984 58.133 59.018 0.164 0.000 1.559 216 C CB 0.053 27.910 27.740 0.196 0.000 2.239 216 C HN 0.799 nan 8.230 nan 0.000 0.488 217 A N 2.310 125.218 122.820 0.148 0.000 2.318 217 A HA 0.681 5.002 4.320 0.002 0.000 0.324 217 A C 1.129 178.724 177.584 0.019 0.000 1.170 217 A CA 0.135 52.221 52.037 0.082 0.000 0.810 217 A CB 0.736 19.791 19.000 0.092 0.000 1.198 217 A HN 1.120 nan 8.150 nan 0.000 0.484 218 G N 0.667 109.421 108.800 -0.077 0.000 2.442 218 G HA2 0.028 3.989 3.960 0.002 0.000 0.219 218 G HA3 0.028 3.989 3.960 0.002 0.000 0.219 218 G C 0.812 175.734 174.900 0.037 0.000 1.141 218 G CA 1.672 46.672 45.100 -0.166 0.000 0.763 218 G HN 1.755 nan 8.290 nan 0.000 0.554 219 C N -4.709 114.667 119.300 0.127 0.000 3.323 219 C HA 0.670 5.132 4.460 0.002 0.000 0.324 219 C C -2.362 172.712 174.990 0.140 0.000 1.428 219 C CA -1.671 57.459 59.018 0.186 0.000 1.368 219 C CB 1.327 29.204 27.740 0.227 0.000 1.731 219 C HN 0.020 nan 8.230 nan 0.000 0.455 220 P HA -0.028 nan 4.420 nan 0.000 0.234 220 P C 0.982 178.324 177.300 0.070 0.000 1.162 220 P CA 1.237 64.373 63.100 0.059 0.000 0.759 220 P CB -0.137 31.569 31.700 0.009 0.000 0.813 221 N N -0.271 118.492 118.700 0.104 0.000 2.381 221 N HA -0.117 4.625 4.740 0.002 0.000 0.182 221 N C 0.259 175.825 175.510 0.094 0.000 1.025 221 N CA 0.989 54.107 53.050 0.112 0.000 0.888 221 N CB -0.801 37.788 38.487 0.170 0.000 0.965 221 N HN 0.069 nan 8.380 nan 0.000 0.438 222 D N -1.055 119.400 120.400 0.090 0.000 2.746 222 D HA -0.164 4.477 4.640 0.002 0.000 0.241 222 D C 0.131 176.479 176.300 0.080 0.000 1.140 222 D CA 0.088 54.133 54.000 0.075 0.000 0.707 222 D CB -1.449 39.381 40.800 0.051 0.000 1.034 222 D HN 0.237 nan 8.370 nan 0.000 0.423 223 C N 0.014 119.371 119.300 0.096 0.000 2.511 223 C HA 0.035 4.496 4.460 0.002 0.000 0.277 223 C C 2.143 177.199 174.990 0.109 0.000 1.451 223 C CA 0.604 59.681 59.018 0.098 0.000 1.735 223 C CB -1.107 26.698 27.740 0.108 0.000 1.704 223 C HN 0.570 nan 8.230 nan 0.000 0.571 224 V N -2.701 117.284 119.914 0.118 0.000 3.085 224 V HA 0.611 4.732 4.120 0.002 0.000 0.345 224 V C 1.130 177.281 176.094 0.096 0.000 1.397 224 V CA 0.265 62.652 62.300 0.145 0.000 1.165 224 V CB -1.247 30.698 31.823 0.203 0.000 1.153 224 V HN 0.390 nan 8.190 nan 0.000 0.495 225 A N 1.307 124.165 122.820 0.065 0.000 2.748 225 A HA -0.265 4.056 4.320 0.002 0.000 0.297 225 A C 1.970 179.568 177.584 0.024 0.000 1.508 225 A CA 1.316 53.376 52.037 0.038 0.000 0.799 225 A CB -2.033 16.984 19.000 0.029 0.000 1.011 225 A HN 1.672 nan 8.150 nan 0.000 0.500 226 S N 0.502 116.220 115.700 0.029 0.000 2.382 226 S HA -0.275 4.196 4.470 0.002 0.000 0.228 226 S C 1.745 176.324 174.600 -0.035 0.000 1.027 226 S CA 1.421 59.626 58.200 0.007 0.000 0.991 226 S CB -0.465 62.748 63.200 0.021 0.000 0.823 226 S HN 1.166 nan 8.310 nan 0.000 0.469 227 K N 1.479 121.860 120.400 -0.031 0.000 2.283 227 K HA 0.227 4.548 4.320 0.002 0.000 0.202 227 K C 1.962 178.532 176.600 -0.050 0.000 1.048 227 K CA 1.055 57.310 56.287 -0.052 0.000 0.948 227 K CB -0.316 32.165 32.500 -0.030 0.000 0.742 227 K HN 0.438 nan 8.250 nan 0.000 0.458 228 A N 1.201 124.000 122.820 -0.035 0.000 2.035 228 A HA 0.201 4.523 4.320 0.002 0.000 0.208 228 A C 1.728 179.280 177.584 -0.053 0.000 1.206 228 A CA -0.097 51.919 52.037 -0.035 0.000 0.773 228 A CB 0.175 19.165 19.000 -0.017 0.000 0.878 228 A HN 0.209 nan 8.150 nan 0.000 0.469 229 R N 0.226 120.697 120.500 -0.048 0.000 2.468 229 R HA 0.191 4.532 4.340 0.002 0.000 0.280 229 R C -0.644 175.610 176.300 -0.077 0.000 0.963 229 R CA 0.660 56.730 56.100 -0.049 0.000 1.083 229 R CB 0.385 30.678 30.300 -0.011 0.000 1.200 229 R HN 0.544 nan 8.270 nan 0.000 0.541 230 S N -2.053 113.576 115.700 -0.118 0.000 2.533 230 S HA 0.215 4.686 4.470 0.002 0.000 0.271 230 S C -0.465 173.966 174.600 -0.282 0.000 1.143 230 S CA -1.000 57.096 58.200 -0.173 0.000 0.891 230 S CB 1.842 64.984 63.200 -0.097 0.000 1.105 230 S HN -0.085 nan 8.310 nan 0.000 0.468 231 D N 0.375 120.496 120.400 -0.465 0.000 2.218 231 D HA 0.105 4.746 4.640 0.002 0.000 0.204 231 D C -0.310 175.704 176.300 -0.477 0.000 0.976 231 D CA 1.459 55.066 54.000 -0.655 0.000 0.853 231 D CB -0.027 40.020 40.800 -1.255 0.000 0.939 231 D HN 0.491 nan 8.370 nan 0.000 0.481 232 F N 0.224 119.879 119.950 -0.493 0.000 2.771 232 F HA 0.518 5.046 4.527 0.002 0.000 0.365 232 F C -1.085 174.625 175.800 -0.150 0.000 1.169 232 F CA -0.992 56.862 58.000 -0.242 0.000 1.093 232 F CB 1.032 40.027 39.000 -0.009 0.000 1.363 232 F HN -0.232 nan 8.300 nan 0.000 0.496 233 A N 7.008 129.667 122.820 -0.267 0.000 2.253 233 A HA 0.629 4.950 4.320 0.002 0.000 0.316 233 A C -0.498 176.972 177.584 -0.190 0.000 1.327 233 A CA -0.445 51.499 52.037 -0.156 0.000 0.917 233 A CB -0.045 18.869 19.000 -0.143 0.000 1.162 233 A HN 0.677 nan 8.150 nan 0.000 0.535 234 I N 4.435 124.970 120.570 -0.058 0.000 2.282 234 I HA 0.236 4.407 4.170 0.002 0.000 0.290 234 I C -0.560 175.594 176.117 0.061 0.000 1.090 234 I CA 0.217 61.486 61.300 -0.051 0.000 1.231 234 I CB 0.294 38.299 38.000 0.010 0.000 1.434 234 I HN 0.489 nan 8.210 nan 0.000 0.487 235 I N 5.376 125.958 120.570 0.021 0.000 2.362 235 I HA 0.357 4.528 4.170 0.002 0.000 0.289 235 I C 1.039 177.255 176.117 0.166 0.000 0.994 235 I CA -0.649 60.716 61.300 0.108 0.000 1.158 235 I CB 1.522 39.542 38.000 0.034 0.000 1.315 235 I HN 0.524 nan 8.210 nan 0.000 0.451 236 G N 3.612 112.626 108.800 0.357 0.000 2.414 236 G HA2 0.343 4.304 3.960 0.002 0.000 0.236 236 G HA3 0.343 4.304 3.960 0.002 0.000 0.236 236 G C -0.183 174.862 174.900 0.241 0.000 1.293 236 G CA 0.333 45.669 45.100 0.394 0.000 0.869 236 G HN 0.619 nan 8.290 nan 0.000 0.556 237 T N 0.900 115.613 114.554 0.266 0.000 2.711 237 T HA 0.646 4.997 4.350 0.002 0.000 0.302 237 T C -1.854 173.106 174.700 0.433 0.000 1.373 237 T CA -0.463 61.744 62.100 0.179 0.000 1.000 237 T CB 0.722 69.576 68.868 -0.022 0.000 1.483 237 T HN 1.122 nan 8.240 nan 0.000 0.499 238 W N 0.608 122.029 121.300 0.201 0.000 3.062 238 W HA 0.790 5.451 4.660 0.002 0.000 0.336 238 W C 0.029 176.565 176.519 0.029 0.000 1.224 238 W CA -0.866 56.577 57.345 0.163 0.000 1.159 238 W CB 0.937 30.452 29.460 0.091 0.000 1.454 238 W HN 0.596 nan 8.180 nan 0.000 0.569 239 K N -0.180 120.292 120.400 0.120 0.000 2.329 239 K HA 0.005 4.327 4.320 0.002 0.000 0.198 239 K C 0.487 177.128 176.600 0.068 0.000 1.085 239 K CA 0.538 56.767 56.287 -0.097 0.000 0.961 239 K CB 0.013 32.305 32.500 -0.347 0.000 0.971 239 K HN 0.601 nan 8.250 nan 0.000 0.502 240 D N 0.901 121.406 120.400 0.176 0.000 2.399 240 D HA 0.023 4.664 4.640 0.002 0.000 0.288 240 D C -0.096 176.338 176.300 0.225 0.000 1.197 240 D CA -0.199 53.885 54.000 0.141 0.000 1.081 240 D CB -0.169 40.675 40.800 0.074 0.000 1.139 240 D HN -0.252 nan 8.370 nan 0.000 0.554 241 D N -0.742 119.726 120.400 0.112 0.000 2.255 241 D HA 0.290 4.931 4.640 0.002 0.000 0.249 241 D C 0.017 176.317 176.300 0.000 0.000 1.078 241 D CA -0.359 53.695 54.000 0.089 0.000 0.896 241 D CB 0.751 41.578 40.800 0.045 0.000 1.194 241 D HN 0.273 nan 8.370 nan 0.000 0.429 242 I N 2.099 122.677 120.570 0.013 0.000 2.662 242 I HA -0.099 4.072 4.170 0.002 0.000 0.285 242 I C 0.883 176.942 176.117 -0.097 0.000 1.161 242 I CA 0.393 61.616 61.300 -0.128 0.000 1.415 242 I CB 0.148 38.127 38.000 -0.036 0.000 1.385 242 I HN -0.024 nan 8.210 nan 0.000 0.552 243 K N 5.972 126.287 120.400 -0.142 0.000 2.349 243 K HA 0.352 4.673 4.320 0.002 0.000 0.288 243 K C -0.882 175.686 176.600 -0.053 0.000 1.058 243 K CA -0.284 55.956 56.287 -0.080 0.000 0.953 243 K CB 1.035 33.485 32.500 -0.084 0.000 0.997 243 K HN 0.322 nan 8.250 nan 0.000 0.477 244 V N 3.398 123.299 119.914 -0.021 0.000 2.376 244 V HA 0.047 4.168 4.120 0.002 0.000 0.287 244 V C -0.475 175.625 176.094 0.010 0.000 1.015 244 V CA -0.909 61.390 62.300 -0.002 0.000 0.834 244 V CB 1.445 33.278 31.823 0.016 0.000 1.001 244 V HN 0.700 nan 8.190 nan 0.000 0.428 245 D N 4.091 124.496 120.400 0.009 0.000 2.339 245 D HA 0.173 4.814 4.640 0.002 0.000 0.241 245 D C 1.028 177.342 176.300 0.023 0.000 1.183 245 D CA -0.073 53.934 54.000 0.012 0.000 0.859 245 D CB 1.550 42.351 40.800 0.002 0.000 1.067 245 D HN 0.453 nan 8.370 nan 0.000 0.484 246 Q N 2.900 122.725 119.800 0.042 0.000 2.119 246 Q HA -0.153 4.188 4.340 0.002 0.000 0.201 246 Q C 1.706 177.750 176.000 0.074 0.000 0.972 246 Q CA 1.004 56.854 55.803 0.079 0.000 0.847 246 Q CB 0.079 28.875 28.738 0.096 0.000 0.903 246 Q HN 0.766 nan 8.270 nan 0.000 0.433 247 E N 0.537 120.762 120.200 0.042 0.000 2.077 247 E HA -0.152 4.199 4.350 0.002 0.000 0.193 247 E C 1.914 178.503 176.600 -0.019 0.000 0.989 247 E CA 1.237 57.652 56.400 0.026 0.000 0.800 247 E CB -0.287 29.421 29.700 0.013 0.000 0.746 247 E HN 0.173 nan 8.360 nan 0.000 0.452 248 A N 1.630 124.423 122.820 -0.045 0.000 1.940 248 A HA -0.124 4.197 4.320 0.002 0.000 0.219 248 A C 2.532 180.010 177.584 -0.177 0.000 1.176 248 A CA 1.741 53.705 52.037 -0.123 0.000 0.631 248 A CB -0.756 18.192 19.000 -0.086 0.000 0.814 248 A HN 0.211 nan 8.150 nan 0.000 0.446 249 V N -0.250 119.616 119.914 -0.081 0.000 2.427 249 V HA -0.237 3.884 4.120 0.002 0.000 0.248 249 V C 2.361 178.322 176.094 -0.221 0.000 1.051 249 V CA 2.190 64.406 62.300 -0.140 0.000 1.048 249 V CB -0.678 31.024 31.823 -0.201 0.000 0.666 249 V HN 0.526 nan 8.190 nan 0.000 0.456 250 K N -0.045 120.324 120.400 -0.052 0.000 2.103 250 K HA -0.245 4.076 4.320 0.002 0.000 0.207 250 K C 2.219 178.806 176.600 -0.022 0.000 1.048 250 K CA 1.677 57.996 56.287 0.053 0.000 0.930 250 K CB -0.123 32.454 32.500 0.128 0.000 0.716 250 K HN 0.367 nan 8.250 nan 0.000 0.444 251 E N -0.275 119.867 120.200 -0.096 0.000 2.153 251 E HA -0.168 4.184 4.350 0.002 0.000 0.194 251 E C 1.385 177.894 176.600 -0.151 0.000 0.988 251 E CA 1.330 57.661 56.400 -0.116 0.000 0.811 251 E CB 0.002 29.579 29.700 -0.204 0.000 0.746 251 E HN 0.278 nan 8.360 nan 0.000 0.466 252 Y N -0.208 119.963 120.300 -0.215 0.000 2.138 252 Y HA 0.095 4.646 4.550 0.002 0.000 0.286 252 Y C 2.281 177.767 175.900 -0.688 0.000 1.115 252 Y CA 0.961 58.727 58.100 -0.556 0.000 1.105 252 Y CB -1.153 36.978 38.460 -0.548 0.000 1.004 252 Y HN 0.098 nan 8.280 nan 0.000 0.494 253 A N 0.048 122.678 122.820 -0.316 0.000 2.093 253 A HA -0.260 4.061 4.320 0.002 0.000 0.222 253 A C 2.430 179.993 177.584 -0.036 0.000 1.162 253 A CA 2.066 53.980 52.037 -0.205 0.000 0.655 253 A CB -1.194 17.769 19.000 -0.061 0.000 0.805 253 A HN 0.550 nan 8.150 nan 0.000 0.461 254 S N -0.738 114.963 115.700 0.002 0.000 2.400 254 S HA -0.185 4.287 4.470 0.002 0.000 0.232 254 S C 1.691 176.419 174.600 0.213 0.000 1.025 254 S CA 1.507 59.783 58.200 0.127 0.000 0.993 254 S CB -0.615 62.692 63.200 0.178 0.000 0.808 254 S HN 1.042 nan 8.310 nan 0.000 0.478 255 W N -0.821 120.516 121.300 0.062 0.000 3.728 255 W HA 0.491 5.152 4.660 0.002 0.000 0.210 255 W C 0.653 177.201 176.519 0.049 0.000 1.105 255 W CA -0.686 56.692 57.345 0.055 0.000 1.561 255 W CB -0.198 29.294 29.460 0.053 0.000 0.718 255 W HN 0.155 nan 8.180 nan 0.000 0.847 256 M N 3.471 122.662 119.600 -0.680 0.000 2.243 256 M HA 0.068 4.550 4.480 0.002 0.000 0.341 256 M C -0.123 176.011 176.300 -0.277 0.000 1.130 256 M CA 0.604 55.508 55.300 -0.660 0.000 1.162 256 M CB 0.663 32.589 32.600 -1.124 0.000 1.497 256 M HN -0.202 nan 8.290 nan 0.000 0.456 257 D N 4.964 125.270 120.400 -0.155 0.000 2.619 257 D HA 0.161 4.802 4.640 0.002 0.000 0.224 257 D C 1.112 177.347 176.300 -0.108 0.000 1.133 257 D CA 0.004 53.961 54.000 -0.072 0.000 1.017 257 D CB -0.243 40.554 40.800 -0.005 0.000 1.077 257 D HN 0.591 nan 8.370 nan 0.000 0.503 258 I N 0.748 121.213 120.570 -0.176 0.000 2.454 258 I HA -0.215 3.956 4.170 0.002 0.000 0.254 258 I C 2.086 178.169 176.117 -0.057 0.000 1.156 258 I CA 0.609 61.775 61.300 -0.223 0.000 1.433 258 I CB -0.065 37.633 38.000 -0.503 0.000 1.082 258 I HN 0.242 nan 8.210 nan 0.000 0.432 259 E N 1.991 122.217 120.200 0.044 0.000 2.047 259 E HA -0.189 4.163 4.350 0.002 0.000 0.191 259 E C 1.920 178.550 176.600 0.049 0.000 0.987 259 E CA 1.616 58.069 56.400 0.089 0.000 0.799 259 E CB -0.054 29.716 29.700 0.117 0.000 0.752 259 E HN 0.363 nan 8.360 nan 0.000 0.449 260 N N 0.117 118.836 118.700 0.032 0.000 2.251 260 N HA -0.047 4.694 4.740 0.002 0.000 0.181 260 N C 1.208 176.736 175.510 0.031 0.000 1.019 260 N CA 0.994 54.061 53.050 0.028 0.000 0.862 260 N CB -0.018 38.484 38.487 0.026 0.000 0.992 260 N HN 0.294 nan 8.380 nan 0.000 0.429 261 E N -0.016 120.194 120.200 0.017 0.000 2.489 261 E HA 0.075 4.426 4.350 0.002 0.000 0.193 261 E C 0.842 177.509 176.600 0.111 0.000 1.057 261 E CA 0.013 56.439 56.400 0.043 0.000 0.866 261 E CB 0.712 30.405 29.700 -0.012 0.000 0.916 261 E HN 0.061 nan 8.360 nan 0.000 0.500 262 V N -1.646 118.306 119.914 0.063 0.000 4.138 262 V HA -0.076 4.045 4.120 0.002 0.000 0.171 262 V C 1.744 177.890 176.094 0.087 0.000 1.315 262 V CA 0.014 62.355 62.300 0.068 0.000 1.238 262 V CB -0.079 31.682 31.823 -0.102 0.000 1.358 262 V HN -0.039 nan 8.190 nan 0.000 0.587 263 V N 0.764 120.708 119.914 0.051 0.000 2.231 263 V HA -0.315 3.806 4.120 0.002 0.000 0.248 263 V C 2.325 178.452 176.094 0.056 0.000 1.054 263 V CA 2.684 65.023 62.300 0.066 0.000 1.015 263 V CB -0.739 31.136 31.823 0.087 0.000 0.638 263 V HN 0.481 nan 8.190 nan 0.000 0.444 264 K N -0.645 119.782 120.400 0.045 0.000 2.362 264 K HA -0.004 4.317 4.320 0.002 0.000 0.200 264 K C 1.799 178.404 176.600 0.010 0.000 1.046 264 K CA 0.890 57.193 56.287 0.027 0.000 0.952 264 K CB -0.123 32.391 32.500 0.023 0.000 0.753 264 K HN 0.413 nan 8.250 nan 0.000 0.466 265 L N 0.086 121.317 121.223 0.013 0.000 2.529 265 L HA 0.058 4.399 4.340 0.002 0.000 0.223 265 L C 0.967 177.806 176.870 -0.052 0.000 1.113 265 L CA -0.494 54.313 54.840 -0.056 0.000 0.861 265 L CB 0.318 42.294 42.059 -0.140 0.000 1.012 265 L HN 0.158 nan 8.230 nan 0.000 0.461 266 C N 2.827 122.145 119.300 0.030 0.000 2.651 266 C HA 0.137 4.599 4.460 0.002 0.000 0.410 266 C C 0.007 175.002 174.990 0.008 0.000 1.372 266 C CA -1.490 57.552 59.018 0.041 0.000 1.707 266 C CB 0.348 28.125 27.740 0.063 0.000 2.501 266 C HN 0.219 nan 8.230 nan 0.000 0.598 267 P HA -0.113 nan 4.420 nan 0.000 0.216 267 P C 1.001 178.299 177.300 -0.004 0.000 1.150 267 P CA 2.518 65.610 63.100 -0.013 0.000 0.843 267 P CB -0.182 31.509 31.700 -0.015 0.000 0.787 268 T N -6.182 108.375 114.554 0.005 0.000 3.129 268 T HA 0.470 4.821 4.350 0.002 0.000 0.267 268 T C 1.281 175.989 174.700 0.013 0.000 1.018 268 T CA 0.248 62.351 62.100 0.006 0.000 0.903 268 T CB -0.554 68.316 68.868 0.004 0.000 1.067 268 T HN 0.241 nan 8.240 nan 0.000 0.549 269 G N 1.173 109.984 108.800 0.019 0.000 2.225 269 G HA2 -0.207 3.754 3.960 0.002 0.000 0.267 269 G HA3 -0.207 3.754 3.960 0.002 0.000 0.267 269 G C 0.990 175.909 174.900 0.031 0.000 1.024 269 G CA 0.070 45.185 45.100 0.025 0.000 0.784 269 G HN 1.097 nan 8.290 nan 0.000 0.507 270 A N -0.971 121.870 122.820 0.035 0.000 2.119 270 A HA 0.543 4.865 4.320 0.002 0.000 0.216 270 A C 1.185 178.799 177.584 0.050 0.000 1.152 270 A CA 1.205 53.265 52.037 0.039 0.000 0.708 270 A CB 0.219 19.244 19.000 0.041 0.000 0.805 270 A HN 1.243 nan 8.150 nan 0.000 0.460 271 I N 0.647 121.251 120.570 0.057 0.000 2.362 271 I HA 0.351 4.522 4.170 0.002 0.000 0.289 271 I C -1.109 175.059 176.117 0.085 0.000 0.994 271 I CA -0.684 60.657 61.300 0.069 0.000 1.158 271 I CB 1.041 39.079 38.000 0.063 0.000 1.315 271 I HN -0.101 nan 8.210 nan 0.000 0.451 272 K N 7.830 128.292 120.400 0.103 0.000 2.259 272 K HA 0.413 4.734 4.320 0.002 0.000 0.249 272 K C -1.545 175.188 176.600 0.222 0.000 0.942 272 K CA -0.537 55.823 56.287 0.123 0.000 0.816 272 K CB 2.659 35.202 32.500 0.072 0.000 1.155 272 K HN 0.683 nan 8.250 nan 0.000 0.428 273 W N 4.933 126.231 121.300 -0.003 0.000 2.968 273 W HA 0.120 4.781 4.660 0.002 0.000 0.337 273 W C -0.831 175.685 176.519 -0.005 0.000 1.060 273 W CA -0.565 56.777 57.345 -0.006 0.000 1.240 273 W CB 1.440 30.893 29.460 -0.013 0.000 1.370 273 W HN 0.713 nan 8.180 nan 0.000 0.459 274 D N 2.588 122.609 120.400 -0.631 0.000 2.398 274 D HA 0.263 4.904 4.640 0.002 0.000 0.210 274 D C 1.417 177.268 176.300 -0.747 0.000 1.094 274 D CA 0.731 54.415 54.000 -0.527 0.000 0.839 274 D CB 0.599 41.216 40.800 -0.305 0.000 0.963 274 D HN 0.735 nan 8.370 nan 0.000 0.506 275 G N 0.512 108.396 108.800 -1.526 0.000 2.436 275 G HA2 -0.279 3.682 3.960 0.002 0.000 0.204 275 G HA3 -0.279 3.682 3.960 0.002 0.000 0.204 275 G C 1.027 175.361 174.900 -0.944 0.000 1.026 275 G CA 0.238 44.720 45.100 -1.029 0.000 0.658 275 G HN 0.345 nan 8.290 nan 0.000 0.499 276 K N 0.040 119.967 120.400 -0.788 0.000 2.216 276 K HA 0.221 4.543 4.320 0.002 0.000 0.207 276 K C 0.132 176.539 176.600 -0.322 0.000 1.041 276 K CA 0.437 56.481 56.287 -0.405 0.000 0.966 276 K CB 0.204 32.576 32.500 -0.213 0.000 0.955 276 K HN 0.330 nan 8.250 nan 0.000 0.468 277 E N 1.266 121.281 120.200 -0.308 0.000 2.207 277 E HA 0.188 4.539 4.350 0.002 0.000 0.270 277 E C -1.199 175.504 176.600 0.172 0.000 0.927 277 E CA -0.667 55.729 56.400 -0.006 0.000 0.799 277 E CB 2.107 31.800 29.700 -0.013 0.000 1.172 277 E HN 0.050 nan 8.360 nan 0.000 0.404 278 L N 1.471 122.926 121.223 0.387 0.000 2.309 278 L HA 0.371 4.712 4.340 0.002 0.000 0.282 278 L C -0.681 176.294 176.870 0.175 0.000 1.036 278 L CA 0.106 55.170 54.840 0.373 0.000 0.806 278 L CB 1.512 43.759 42.059 0.313 0.000 1.220 278 L HN 0.345 nan 8.230 nan 0.000 0.429 279 T N 6.182 120.819 114.554 0.138 0.000 2.840 279 T HA 0.573 4.925 4.350 0.002 0.000 0.287 279 T C -0.448 174.297 174.700 0.076 0.000 0.991 279 T CA -0.176 61.975 62.100 0.085 0.000 0.964 279 T CB 0.870 69.774 68.868 0.059 0.000 0.954 279 T HN 0.374 nan 8.240 nan 0.000 0.438 280 I N 2.557 123.166 120.570 0.063 0.000 2.389 280 I HA 0.279 4.450 4.170 0.002 0.000 0.288 280 I C -0.279 175.870 176.117 0.054 0.000 0.999 280 I CA -0.813 60.523 61.300 0.061 0.000 1.129 280 I CB 1.539 39.578 38.000 0.064 0.000 1.288 280 I HN 0.489 nan 8.210 nan 0.000 0.444 281 D N 6.215 126.644 120.400 0.048 0.000 2.435 281 D HA 0.085 4.727 4.640 0.002 0.000 0.230 281 D C 0.882 177.209 176.300 0.045 0.000 1.215 281 D CA 0.113 54.137 54.000 0.040 0.000 0.947 281 D CB 0.420 41.238 40.800 0.030 0.000 1.048 281 D HN 0.392 nan 8.370 nan 0.000 0.512 282 N N 2.751 121.483 118.700 0.054 0.000 2.520 282 N HA -0.083 4.658 4.740 0.002 0.000 0.185 282 N C 1.335 176.867 175.510 0.036 0.000 1.068 282 N CA 0.367 53.457 53.050 0.067 0.000 0.911 282 N CB 0.331 38.874 38.487 0.093 0.000 0.961 282 N HN 0.422 nan 8.380 nan 0.000 0.446 283 R N 0.812 121.326 120.500 0.022 0.000 2.115 283 R HA 0.017 4.358 4.340 0.002 0.000 0.226 283 R C 1.016 177.317 176.300 0.002 0.000 1.100 283 R CA 0.741 56.845 56.100 0.006 0.000 0.980 283 R CB 0.160 30.463 30.300 0.005 0.000 0.875 283 R HN 0.177 nan 8.270 nan 0.000 0.445 284 E N -0.193 120.013 120.200 0.011 0.000 2.472 284 E HA 0.003 4.355 4.350 0.002 0.000 0.196 284 E C 0.212 176.817 176.600 0.009 0.000 1.033 284 E CA -0.028 56.377 56.400 0.008 0.000 0.886 284 E CB 0.014 29.722 29.700 0.013 0.000 0.944 284 E HN 0.106 nan 8.360 nan 0.000 0.492 285 C N 1.731 121.041 119.300 0.017 0.000 2.637 285 C HA 0.160 4.622 4.460 0.002 0.000 0.418 285 C C 1.729 176.703 174.990 -0.027 0.000 1.319 285 C CA -0.307 58.724 59.018 0.021 0.000 1.949 285 C CB -0.157 27.625 27.740 0.070 0.000 2.639 285 C HN 0.254 nan 8.230 nan 0.000 0.594 286 V N 3.365 123.258 119.914 -0.036 0.000 3.214 286 V HA 0.404 4.525 4.120 0.002 0.000 0.330 286 V C 0.783 176.799 176.094 -0.130 0.000 1.403 286 V CA -0.201 62.052 62.300 -0.079 0.000 1.143 286 V CB -1.133 30.660 31.823 -0.050 0.000 1.098 286 V HN 1.035 nan 8.190 nan 0.000 0.463 287 R N -0.223 120.195 120.500 -0.135 0.000 3.301 287 R HA -0.233 4.108 4.340 0.002 0.000 0.249 287 R C 1.325 177.558 176.300 -0.111 0.000 0.964 287 R CA 0.769 56.735 56.100 -0.224 0.000 0.653 287 R CB -2.688 27.082 30.300 -0.885 0.000 1.043 287 R HN 0.959 nan 8.270 nan 0.000 0.454 288 C N -1.994 117.302 119.300 -0.008 0.000 2.456 288 C HA 0.134 4.595 4.460 0.002 0.000 0.279 288 C C 1.679 176.704 174.990 0.058 0.000 1.427 288 C CA 0.453 59.481 59.018 0.017 0.000 1.778 288 C CB 0.123 27.879 27.740 0.027 0.000 1.842 288 C HN 0.772 nan 8.230 nan 0.000 0.531 289 M N -0.782 118.871 119.600 0.087 0.000 2.999 289 M HA -0.209 4.272 4.480 0.002 0.000 0.208 289 M C 1.043 177.351 176.300 0.015 0.000 0.591 289 M CA 1.904 57.227 55.300 0.039 0.000 0.795 289 M CB -2.502 30.100 32.600 0.002 0.000 2.839 289 M HN 0.719 nan 8.290 nan 0.000 0.292 290 H N 0.781 119.844 119.070 -0.013 0.000 2.289 290 H HA -0.178 4.379 4.556 0.002 0.000 0.294 290 H C 2.211 177.517 175.328 -0.037 0.000 1.095 290 H CA 3.688 59.727 56.048 -0.015 0.000 1.256 290 H CB -0.279 29.477 29.762 -0.010 0.000 1.359 290 H HN 0.771 nan 8.280 nan 0.000 0.487 291 C N -0.210 119.003 119.300 -0.145 0.000 2.429 291 C HA -0.023 4.438 4.460 0.002 0.000 0.277 291 C C 2.778 177.645 174.990 -0.205 0.000 1.262 291 C CA 0.702 59.592 59.018 -0.213 0.000 1.733 291 C CB -1.320 26.376 27.740 -0.072 0.000 2.010 291 C HN 0.618 nan 8.230 nan 0.000 0.483 292 I N 2.271 122.739 120.570 -0.169 0.000 2.315 292 I HA -0.146 4.025 4.170 0.002 0.000 0.248 292 I C 2.334 178.392 176.117 -0.098 0.000 1.117 292 I CA 1.539 62.720 61.300 -0.199 0.000 1.404 292 I CB -0.775 36.983 38.000 -0.404 0.000 1.071 292 I HN 0.356 nan 8.210 nan 0.000 0.419 293 N N 1.140 119.775 118.700 -0.110 0.000 2.149 293 N HA -0.153 4.588 4.740 0.002 0.000 0.188 293 N C 1.798 177.293 175.510 -0.025 0.000 1.019 293 N CA 1.130 54.236 53.050 0.093 0.000 0.857 293 N CB -0.217 38.311 38.487 0.067 0.000 0.997 293 N HN 0.294 nan 8.380 nan 0.000 0.426 294 K N 0.248 120.500 120.400 -0.247 0.000 2.116 294 K HA 0.135 4.456 4.320 0.002 0.000 0.203 294 K C 0.647 176.998 176.600 -0.416 0.000 1.052 294 K CA 0.724 56.799 56.287 -0.354 0.000 0.952 294 K CB 0.165 32.356 32.500 -0.515 0.000 0.729 294 K HN 0.274 nan 8.250 nan 0.000 0.446 295 M N 1.313 120.717 119.600 -0.326 0.000 2.952 295 M HA 0.153 4.634 4.480 0.002 0.000 0.259 295 M C -2.067 174.284 176.300 0.084 0.000 1.306 295 M CA -1.213 53.873 55.300 -0.357 0.000 0.626 295 M CB 1.651 34.037 32.600 -0.357 0.000 1.423 295 M HN -0.214 nan 8.290 nan 0.000 0.459 296 P HA -0.098 nan 4.420 nan 0.000 0.219 296 P C 0.894 178.322 177.300 0.213 0.000 1.150 296 P CA 1.333 64.587 63.100 0.257 0.000 0.814 296 P CB 0.207 32.047 31.700 0.234 0.000 0.787 297 K N 0.221 120.769 120.400 0.246 0.000 2.009 297 K HA -0.099 4.222 4.320 0.002 0.000 0.210 297 K C 2.371 179.040 176.600 0.115 0.000 1.049 297 K CA 1.782 58.157 56.287 0.146 0.000 0.929 297 K CB -0.697 31.849 32.500 0.078 0.000 0.714 297 K HN 0.041 nan 8.250 nan 0.000 0.440 298 A N 0.865 123.804 122.820 0.197 0.000 1.854 298 A HA -0.007 4.314 4.320 0.002 0.000 0.214 298 A C 0.801 178.419 177.584 0.057 0.000 1.192 298 A CA 0.902 53.006 52.037 0.112 0.000 0.611 298 A CB -0.158 18.947 19.000 0.176 0.000 0.832 298 A HN 0.072 nan 8.150 nan 0.000 0.442 299 L N -0.961 120.294 121.223 0.052 0.000 2.334 299 L HA 0.585 4.926 4.340 0.002 0.000 0.272 299 L C -0.108 176.739 176.870 -0.037 0.000 1.020 299 L CA 0.039 54.869 54.840 -0.017 0.000 0.812 299 L CB 1.720 43.748 42.059 -0.052 0.000 1.264 299 L HN 0.232 nan 8.230 nan 0.000 0.439 300 K N 1.755 122.080 120.400 -0.127 0.000 2.532 300 K HA 0.544 4.865 4.320 0.002 0.000 0.265 300 K C -2.629 173.699 176.600 -0.453 0.000 0.948 300 K CA -1.721 54.450 56.287 -0.193 0.000 0.842 300 K CB 2.222 34.653 32.500 -0.115 0.000 1.392 300 K HN 0.230 nan 8.250 nan 0.000 0.436 301 P HA -0.015 nan 4.420 nan 0.000 0.269 301 P C -0.151 176.574 177.300 -0.958 0.000 1.217 301 P CA -0.155 62.142 63.100 -1.338 0.000 0.783 301 P CB 0.422 31.619 31.700 -0.840 0.000 0.898 302 G N 0.767 108.774 108.800 -1.320 0.000 2.684 302 G HA2 -0.026 3.935 3.960 0.002 0.000 0.255 302 G HA3 -0.026 3.935 3.960 0.002 0.000 0.255 302 G C 0.497 175.316 174.900 -0.135 0.000 1.219 302 G CA -0.254 44.568 45.100 -0.464 0.000 0.901 302 G HN 0.397 nan 8.290 nan 0.000 0.548 303 D N -0.408 119.978 120.400 -0.023 0.000 2.213 303 D HA -0.037 4.604 4.640 0.002 0.000 0.205 303 D C 0.819 177.179 176.300 0.100 0.000 0.961 303 D CA 0.769 54.788 54.000 0.030 0.000 0.853 303 D CB 0.234 41.046 40.800 0.020 0.000 0.967 303 D HN 0.497 nan 8.370 nan 0.000 0.496 304 E N 1.759 122.039 120.200 0.132 0.000 1.814 304 E HA 0.163 4.515 4.350 0.002 0.000 0.264 304 E C -0.072 176.712 176.600 0.306 0.000 1.179 304 E CA 0.018 56.516 56.400 0.162 0.000 0.972 304 E CB 0.564 30.304 29.700 0.067 0.000 1.077 304 E HN 0.063 nan 8.360 nan 0.000 0.417 305 R N 0.711 121.415 120.500 0.340 0.000 2.674 305 R HA 0.709 5.051 4.340 0.002 0.000 0.266 305 R C 0.398 176.962 176.300 0.441 0.000 1.016 305 R CA -0.318 56.034 56.100 0.421 0.000 1.062 305 R CB 1.750 32.235 30.300 0.308 0.000 1.142 305 R HN 0.520 nan 8.270 nan 0.000 0.517 306 G N -0.651 108.315 108.800 0.277 0.000 2.441 306 G HA2 0.484 4.445 3.960 0.002 0.000 0.225 306 G HA3 0.484 4.445 3.960 0.002 0.000 0.225 306 G C -1.954 172.807 174.900 -0.231 0.000 1.200 306 G CA -0.015 44.942 45.100 -0.238 0.000 0.947 306 G HN 0.730 nan 8.290 nan 0.000 0.484 307 A N -1.046 121.453 122.820 -0.534 0.000 2.574 307 A HA 0.818 5.139 4.320 0.002 0.000 0.297 307 A C -0.496 176.926 177.584 -0.271 0.000 1.062 307 A CA 0.000 51.867 52.037 -0.284 0.000 0.686 307 A CB 1.397 20.191 19.000 -0.344 0.000 1.285 307 A HN 1.161 nan 8.150 nan 0.000 0.403 308 T N 2.089 116.566 114.554 -0.129 0.000 2.882 308 T HA 0.554 4.905 4.350 0.002 0.000 0.287 308 T C -0.063 174.532 174.700 -0.175 0.000 0.992 308 T CA 0.086 62.115 62.100 -0.118 0.000 1.076 308 T CB 0.394 69.221 68.868 -0.068 0.000 0.961 308 T HN 0.406 nan 8.240 nan 0.000 0.490 309 I N 3.680 124.113 120.570 -0.228 0.000 2.330 309 I HA 0.274 4.445 4.170 0.002 0.000 0.289 309 I C -0.907 174.988 176.117 -0.371 0.000 1.001 309 I CA -0.881 60.196 61.300 -0.372 0.000 1.193 309 I CB 1.179 38.867 38.000 -0.519 0.000 1.345 309 I HN 0.234 nan 8.210 nan 0.000 0.461 310 L N 7.505 128.500 121.223 -0.379 0.000 2.264 310 L HA 0.421 4.762 4.340 0.002 0.000 0.289 310 L C -0.237 176.315 176.870 -0.529 0.000 1.044 310 L CA -0.196 54.424 54.840 -0.367 0.000 0.807 310 L CB 1.167 43.091 42.059 -0.225 0.000 1.192 310 L HN 0.435 nan 8.230 nan 0.000 0.425 311 I N 2.427 122.567 120.570 -0.716 0.000 2.428 311 I HA 0.686 4.857 4.170 0.002 0.000 0.296 311 I C 0.987 176.472 176.117 -1.054 0.000 0.985 311 I CA 0.774 61.568 61.300 -0.845 0.000 1.260 311 I CB 1.501 38.968 38.000 -0.889 0.000 1.389 311 I HN 0.704 nan 8.210 nan 0.000 0.484 312 G N 4.076 112.414 108.800 -0.769 0.000 2.259 312 G HA2 -0.169 3.792 3.960 0.002 0.000 0.217 312 G HA3 -0.169 3.792 3.960 0.002 0.000 0.217 312 G C 0.753 175.427 174.900 -0.377 0.000 1.001 312 G CA -0.226 44.474 45.100 -0.667 0.000 0.627 312 G HN 1.219 nan 8.290 nan 0.000 0.501 313 G N 1.340 109.960 108.800 -0.300 0.000 2.115 313 G HA2 0.442 4.403 3.960 0.002 0.000 0.244 313 G HA3 0.442 4.403 3.960 0.002 0.000 0.244 313 G C 0.199 174.981 174.900 -0.196 0.000 1.105 313 G CA 1.409 46.399 45.100 -0.183 0.000 0.893 313 G HN 1.526 nan 8.290 nan 0.000 0.443 314 K N 0.805 121.125 120.400 -0.134 0.000 2.597 314 K HA 0.706 5.027 4.320 0.002 0.000 0.282 314 K C -0.257 176.299 176.600 -0.073 0.000 0.975 314 K CA -0.791 55.420 56.287 -0.126 0.000 0.867 314 K CB 0.875 33.283 32.500 -0.153 0.000 1.465 314 K HN 0.714 nan 8.250 nan 0.000 0.417 315 A N 1.173 123.955 122.820 -0.062 0.000 2.366 315 A HA 0.353 4.674 4.320 0.002 0.000 0.250 315 A C -1.723 175.832 177.584 -0.048 0.000 1.099 315 A CA -1.190 50.812 52.037 -0.058 0.000 0.794 315 A CB -0.555 18.412 19.000 -0.055 0.000 1.056 315 A HN 0.682 nan 8.150 nan 0.000 0.499 316 P HA -0.045 nan 4.420 nan 0.000 0.225 316 P C 0.002 177.317 177.300 0.024 0.000 1.148 316 P CA 0.546 63.593 63.100 -0.089 0.000 0.779 316 P CB -0.044 31.525 31.700 -0.218 0.000 0.780 317 F N -0.047 119.932 119.950 0.049 0.000 2.553 317 F HA -0.033 4.495 4.527 0.002 0.000 0.356 317 F C 1.935 177.778 175.800 0.072 0.000 1.142 317 F CA -0.295 57.743 58.000 0.064 0.000 1.322 317 F CB -0.510 38.534 39.000 0.073 0.000 1.126 317 F HN -0.219 nan 8.300 nan 0.000 0.599 318 V N 0.984 121.138 119.914 0.401 0.000 0.686 318 V HA -0.460 3.661 4.120 0.002 0.000 0.092 318 V C 1.513 177.746 176.094 0.232 0.000 0.856 318 V CA 1.500 63.932 62.300 0.221 0.000 3.113 318 V CB -1.304 30.593 31.823 0.123 0.000 0.236 318 V HN 0.820 nan 8.190 nan 0.000 0.173 319 E N 2.723 123.050 120.200 0.211 0.000 2.502 319 E HA 0.397 4.748 4.350 0.002 0.000 0.194 319 E C 0.715 177.509 176.600 0.324 0.000 1.062 319 E CA 0.786 57.349 56.400 0.271 0.000 0.867 319 E CB 0.350 30.269 29.700 0.365 0.000 0.888 319 E HN 1.292 nan 8.360 nan 0.000 0.510 320 G N 0.734 109.674 108.800 0.235 0.000 2.428 320 G HA2 0.131 4.092 3.960 0.002 0.000 0.681 320 G HA3 0.131 4.092 3.960 0.002 0.000 0.681 320 G C -0.868 174.121 174.900 0.149 0.000 1.340 320 G CA -0.643 44.576 45.100 0.198 0.000 0.915 320 G HN 0.219 nan 8.290 nan 0.000 0.645 321 A N -0.215 122.658 122.820 0.088 0.000 2.425 321 A HA 0.711 5.032 4.320 0.002 0.000 0.249 321 A C 0.357 177.997 177.584 0.093 0.000 1.084 321 A CA 0.097 52.160 52.037 0.044 0.000 0.781 321 A CB 0.930 19.931 19.000 0.003 0.000 1.019 321 A HN 1.872 nan 8.150 nan 0.000 0.490 322 V N 4.129 124.074 119.914 0.052 0.000 2.531 322 V HA 0.300 4.421 4.120 0.002 0.000 0.301 322 V C -0.260 175.870 176.094 0.061 0.000 1.034 322 V CA -0.222 62.137 62.300 0.098 0.000 0.865 322 V CB 1.591 33.440 31.823 0.044 0.000 0.995 322 V HN 0.765 nan 8.190 nan 0.000 0.424 323 I N 3.993 124.623 120.570 0.100 0.000 2.325 323 I HA 0.388 4.559 4.170 0.002 0.000 0.291 323 I C 1.329 177.519 176.117 0.122 0.000 1.019 323 I CA -0.014 61.327 61.300 0.069 0.000 1.302 323 I CB 1.194 39.232 38.000 0.063 0.000 1.401 323 I HN 0.776 nan 8.210 nan 0.000 0.485 324 G N 6.039 114.846 108.800 0.012 0.000 2.464 324 G HA2 -0.016 3.945 3.960 0.002 0.000 0.231 324 G HA3 -0.016 3.945 3.960 0.002 0.000 0.231 324 G C -0.681 174.258 174.900 0.065 0.000 1.267 324 G CA -0.285 44.769 45.100 -0.076 0.000 0.863 324 G HN 0.807 nan 8.290 nan 0.000 0.559 325 W N 0.726 121.979 121.300 -0.078 0.000 2.578 325 W HA 0.629 5.290 4.660 0.002 0.000 0.364 325 W C -0.497 175.983 176.519 -0.064 0.000 1.144 325 W CA -1.560 55.757 57.345 -0.047 0.000 1.242 325 W CB 0.681 30.140 29.460 -0.002 0.000 1.382 325 W HN 0.383 nan 8.180 nan 0.000 0.625 326 V N 3.108 123.106 119.914 0.140 0.000 2.485 326 V HA 0.263 4.384 4.120 0.002 0.000 0.287 326 V C 0.734 176.829 176.094 0.001 0.000 1.022 326 V CA 0.917 63.226 62.300 0.016 0.000 1.067 326 V CB -0.008 31.848 31.823 0.055 0.000 0.967 326 V HN 0.923 nan 8.190 nan 0.000 0.479 327 A N 4.829 127.586 122.820 -0.105 0.000 1.999 327 A HA 0.461 4.783 4.320 0.002 0.000 0.200 327 A C 0.534 178.113 177.584 -0.009 0.000 1.363 327 A CA 0.274 52.311 52.037 -0.000 0.000 0.844 327 A CB 0.603 19.592 19.000 -0.019 0.000 0.954 327 A HN 0.586 nan 8.150 nan 0.000 0.481 328 V N 1.278 121.141 119.914 -0.085 0.000 2.419 328 V HA 0.275 4.396 4.120 0.002 0.000 0.287 328 V C -2.142 173.918 176.094 -0.057 0.000 1.017 328 V CA -1.023 61.233 62.300 -0.074 0.000 0.844 328 V CB 1.648 33.405 31.823 -0.111 0.000 1.011 328 V HN 0.165 nan 8.190 nan 0.000 0.429 329 P HA -0.091 nan 4.420 nan 0.000 0.215 329 P C -0.077 177.285 177.300 0.104 0.000 1.157 329 P CA 1.392 64.512 63.100 0.032 0.000 0.868 329 P CB 0.271 31.998 31.700 0.045 0.000 0.788 330 F N -1.337 118.576 119.950 -0.061 0.000 2.574 330 F HA 0.589 5.117 4.527 0.002 0.000 0.313 330 F C -1.430 174.342 175.800 -0.048 0.000 1.130 330 F CA -1.100 56.868 58.000 -0.054 0.000 0.936 330 F CB 1.806 40.782 39.000 -0.041 0.000 1.219 330 F HN -0.376 nan 8.300 nan 0.000 0.445 331 V N 4.882 124.372 119.914 -0.706 0.000 2.932 331 V HA 0.481 4.602 4.120 0.002 0.000 0.307 331 V C -1.239 174.447 176.094 -0.680 0.000 1.147 331 V CA -0.521 61.501 62.300 -0.462 0.000 0.951 331 V CB 2.269 33.943 31.823 -0.249 0.000 1.031 331 V HN 0.791 nan 8.190 nan 0.000 0.426 332 E N 3.192 123.199 120.200 -0.322 0.000 2.354 332 E HA 0.415 4.766 4.350 0.002 0.000 0.269 332 E C -0.706 175.805 176.600 -0.148 0.000 1.036 332 E CA -0.097 56.186 56.400 -0.195 0.000 0.876 332 E CB 1.417 31.110 29.700 -0.011 0.000 1.009 332 E HN 0.477 nan 8.360 nan 0.000 0.416 333 V N 3.563 123.411 119.914 -0.110 0.000 2.257 333 V HA 0.268 4.389 4.120 0.002 0.000 0.269 333 V C -0.285 175.904 176.094 0.158 0.000 1.040 333 V CA -0.383 61.922 62.300 0.008 0.000 0.813 333 V CB 0.004 31.660 31.823 -0.279 0.000 1.065 333 V HN 0.586 nan 8.190 nan 0.000 0.457 334 E N 2.599 122.845 120.200 0.075 0.000 2.275 334 E HA 0.356 4.708 4.350 0.002 0.000 0.270 334 E C -0.762 175.435 176.600 -0.671 0.000 0.882 334 E CA -0.960 55.346 56.400 -0.158 0.000 0.758 334 E CB 2.957 32.604 29.700 -0.088 0.000 1.195 334 E HN 0.465 nan 8.360 nan 0.000 0.419 335 K N 3.061 122.910 120.400 -0.920 0.000 2.489 335 K HA 0.049 4.370 4.320 0.002 0.000 0.278 335 K C -1.568 174.737 176.600 -0.490 0.000 1.000 335 K CA -0.748 54.905 56.287 -1.057 0.000 1.012 335 K CB 0.486 32.677 32.500 -0.514 0.000 0.903 335 K HN 0.221 nan 8.250 nan 0.000 0.485 336 P HA 0.062 nan 4.420 nan 0.000 0.254 336 P C -1.152 176.053 177.300 -0.157 0.000 1.494 336 P CA -0.121 62.798 63.100 -0.303 0.000 0.961 336 P CB -0.033 31.608 31.700 -0.098 0.000 1.493 337 Y N -1.199 119.092 120.300 -0.015 0.000 3.790 337 Y HA -0.211 4.340 4.550 0.002 0.000 0.226 337 Y C 1.230 177.115 175.900 -0.024 0.000 1.257 337 Y CA 0.225 58.311 58.100 -0.024 0.000 1.765 337 Y CB -3.163 35.288 38.460 -0.016 0.000 1.552 337 Y HN 0.077 nan 8.280 nan 0.000 0.650 338 D N 0.798 121.225 120.400 0.045 0.000 2.182 338 D HA -0.173 4.469 4.640 0.002 0.000 0.201 338 D C 1.904 178.215 176.300 0.018 0.000 0.986 338 D CA 1.536 55.551 54.000 0.025 0.000 0.847 338 D CB 0.034 40.831 40.800 -0.005 0.000 0.942 338 D HN 0.726 nan 8.370 nan 0.000 0.467 339 E N 0.025 120.232 120.200 0.013 0.000 2.106 339 E HA -0.090 4.262 4.350 0.002 0.000 0.192 339 E C 2.282 178.877 176.600 -0.009 0.000 0.984 339 E CA 0.340 56.736 56.400 -0.007 0.000 0.806 339 E CB 0.118 29.809 29.700 -0.015 0.000 0.750 339 E HN 0.290 nan 8.360 nan 0.000 0.458 340 I N 0.584 121.167 120.570 0.022 0.000 2.406 340 I HA -0.218 3.953 4.170 0.002 0.000 0.249 340 I C 2.277 178.371 176.117 -0.037 0.000 1.122 340 I CA 0.849 62.162 61.300 0.021 0.000 1.431 340 I CB -0.030 37.996 38.000 0.043 0.000 1.087 340 I HN -0.040 nan 8.210 nan 0.000 0.424 341 K N 0.629 121.035 120.400 0.011 0.000 2.026 341 K HA -0.226 4.095 4.320 0.002 0.000 0.208 341 K C 2.050 178.607 176.600 -0.072 0.000 1.048 341 K CA 1.444 57.746 56.287 0.026 0.000 0.929 341 K CB -0.187 32.388 32.500 0.125 0.000 0.713 341 K HN 0.246 nan 8.250 nan 0.000 0.439 342 E N 0.956 121.125 120.200 -0.053 0.000 2.097 342 E HA -0.227 4.124 4.350 0.002 0.000 0.196 342 E C 1.929 178.437 176.600 -0.154 0.000 1.000 342 E CA 1.236 57.589 56.400 -0.079 0.000 0.804 342 E CB -0.032 29.635 29.700 -0.055 0.000 0.740 342 E HN 0.252 nan 8.360 nan 0.000 0.454 343 I N 0.395 120.866 120.570 -0.165 0.000 2.163 343 I HA -0.303 3.868 4.170 0.002 0.000 0.240 343 I C 2.403 178.279 176.117 -0.402 0.000 1.081 343 I CA 0.882 62.064 61.300 -0.197 0.000 1.353 343 I CB -0.226 37.745 38.000 -0.048 0.000 1.054 343 I HN 0.164 nan 8.210 nan 0.000 0.407 344 L N 0.376 121.204 121.223 -0.659 0.000 2.012 344 L HA -0.257 4.084 4.340 0.002 0.000 0.210 344 L C 2.540 178.487 176.870 -1.540 0.000 1.073 344 L CA 1.676 55.683 54.840 -1.389 0.000 0.748 344 L CB -0.603 40.465 42.059 -1.653 0.000 0.891 344 L HN 0.254 nan 8.230 nan 0.000 0.431 345 E N -0.251 119.447 120.200 -0.837 0.000 2.077 345 E HA -0.227 4.124 4.350 0.002 0.000 0.193 345 E C 2.295 178.773 176.600 -0.204 0.000 0.989 345 E CA 1.117 57.306 56.400 -0.352 0.000 0.800 345 E CB -0.209 29.456 29.700 -0.058 0.000 0.746 345 E HN 0.521 nan 8.360 nan 0.000 0.452 346 A N 1.209 123.897 122.820 -0.220 0.000 1.902 346 A HA -0.182 4.139 4.320 0.002 0.000 0.217 346 A C 2.183 179.740 177.584 -0.046 0.000 1.181 346 A CA 1.109 53.077 52.037 -0.115 0.000 0.623 346 A CB -0.612 18.294 19.000 -0.156 0.000 0.818 346 A HN 0.147 nan 8.150 nan 0.000 0.443 347 I N -1.713 118.764 120.570 -0.155 0.000 2.208 347 I HA -0.293 3.879 4.170 0.002 0.000 0.245 347 I C 2.482 178.670 176.117 0.119 0.000 1.097 347 I CA 1.176 62.494 61.300 0.030 0.000 1.363 347 I CB -0.378 37.546 38.000 -0.127 0.000 1.051 347 I HN 0.503 nan 8.210 nan 0.000 0.413 348 W N 1.219 122.404 121.300 -0.191 0.000 2.409 348 W HA -0.119 4.543 4.660 0.002 0.000 0.299 348 W C 2.380 178.833 176.519 -0.110 0.000 1.203 348 W CA 0.453 57.598 57.345 -0.334 0.000 1.298 348 W CB -1.297 27.816 29.460 -0.578 0.000 1.127 348 W HN 0.213 nan 8.180 nan 0.000 0.528 349 D N -0.843 119.687 120.400 0.216 0.000 2.123 349 D HA -0.205 4.436 4.640 0.002 0.000 0.196 349 D C 1.831 178.265 176.300 0.222 0.000 0.992 349 D CA 1.584 55.697 54.000 0.188 0.000 0.833 349 D CB -0.921 39.971 40.800 0.154 0.000 0.954 349 D HN 0.231 nan 8.370 nan 0.000 0.455 350 W N 0.504 121.851 121.300 0.078 0.000 2.409 350 W HA -0.146 4.515 4.660 0.002 0.000 0.299 350 W C 2.106 178.727 176.519 0.171 0.000 1.203 350 W CA 0.599 58.005 57.345 0.102 0.000 1.298 350 W CB -0.738 28.777 29.460 0.093 0.000 1.127 350 W HN 0.048 nan 8.180 nan 0.000 0.528 351 W N 1.821 123.019 121.300 -0.171 0.000 2.402 351 W HA -0.107 4.554 4.660 0.002 0.000 0.286 351 W C 1.945 178.323 176.519 -0.236 0.000 1.221 351 W CA 2.125 59.255 57.345 -0.359 0.000 1.257 351 W CB -0.876 28.450 29.460 -0.224 0.000 1.120 351 W HN -0.003 nan 8.180 nan 0.000 0.551 352 D N -0.018 120.259 120.400 -0.205 0.000 2.123 352 D HA -0.224 4.417 4.640 0.002 0.000 0.200 352 D C 1.879 178.091 176.300 -0.148 0.000 0.976 352 D CA 1.749 55.601 54.000 -0.247 0.000 0.831 352 D CB -0.207 40.554 40.800 -0.065 0.000 0.974 352 D HN 0.126 nan 8.370 nan 0.000 0.469 353 E N -0.024 120.135 120.200 -0.069 0.000 2.152 353 E HA -0.100 4.251 4.350 0.002 0.000 0.192 353 E C 1.471 178.026 176.600 -0.074 0.000 0.983 353 E CA 1.197 57.578 56.400 -0.032 0.000 0.818 353 E CB 0.089 29.817 29.700 0.048 0.000 0.758 353 E HN 0.255 nan 8.360 nan 0.000 0.467 354 E N -0.748 119.352 120.200 -0.167 0.000 2.434 354 E HA 0.185 4.536 4.350 0.002 0.000 0.207 354 E C 0.472 176.966 176.600 -0.177 0.000 0.929 354 E CA 0.501 56.791 56.400 -0.183 0.000 1.001 354 E CB 0.426 29.941 29.700 -0.308 0.000 1.016 354 E HN 0.152 nan 8.360 nan 0.000 0.502 355 G N 2.017 110.689 108.800 -0.213 0.000 2.365 355 G HA2 0.100 4.061 3.960 0.002 0.000 0.249 355 G HA3 0.100 4.061 3.960 0.002 0.000 0.249 355 G C 0.080 174.925 174.900 -0.092 0.000 1.288 355 G CA -0.178 44.842 45.100 -0.135 0.000 0.887 355 G HN -0.083 nan 8.290 nan 0.000 0.524 356 K N 0.645 121.034 120.400 -0.017 0.000 2.187 356 K HA 0.112 4.434 4.320 0.002 0.000 0.247 356 K C 0.110 176.728 176.600 0.030 0.000 1.019 356 K CA -0.436 55.862 56.287 0.019 0.000 0.893 356 K CB 0.641 33.163 32.500 0.037 0.000 1.025 356 K HN 0.416 nan 8.250 nan 0.000 0.500 357 F N 2.197 122.090 119.950 -0.094 0.000 2.590 357 F HA -0.059 4.469 4.527 0.002 0.000 0.389 357 F C 0.424 176.120 175.800 -0.175 0.000 1.049 357 F CA 0.554 58.479 58.000 -0.125 0.000 1.199 357 F CB -0.107 38.827 39.000 -0.110 0.000 1.058 357 F HN 0.551 nan 8.300 nan 0.000 0.556 358 R N 2.815 122.804 120.500 -0.852 0.000 3.423 358 R HA -0.246 4.096 4.340 0.002 0.000 0.271 358 R C -0.488 175.499 176.300 -0.522 0.000 1.093 358 R CA 0.987 56.400 56.100 -1.145 0.000 0.730 358 R CB -1.631 27.832 30.300 -1.394 0.000 1.190 358 R HN 0.794 nan 8.270 nan 0.000 0.437 359 E N 1.362 121.525 120.200 -0.062 0.000 2.113 359 E HA 0.197 4.548 4.350 0.002 0.000 0.273 359 E C -0.157 176.714 176.600 0.451 0.000 0.924 359 E CA -0.857 55.643 56.400 0.166 0.000 0.764 359 E CB 0.752 30.531 29.700 0.131 0.000 1.104 359 E HN 0.023 nan 8.360 nan 0.000 0.406 360 R N 3.332 124.029 120.500 0.328 0.000 2.641 360 R HA 0.056 4.398 4.340 0.002 0.000 0.269 360 R C 1.256 177.475 176.300 -0.135 0.000 1.074 360 R CA -0.188 55.992 56.100 0.133 0.000 1.133 360 R CB 0.307 30.596 30.300 -0.019 0.000 1.029 360 R HN 0.711 nan 8.270 nan 0.000 0.488 361 I N 2.206 122.468 120.570 -0.514 0.000 2.248 361 I HA -0.209 3.963 4.170 0.002 0.000 0.248 361 I C 1.970 177.852 176.117 -0.392 0.000 1.107 361 I CA 2.085 63.005 61.300 -0.633 0.000 1.373 361 I CB -0.709 36.892 38.000 -0.664 0.000 1.055 361 I HN 0.846 nan 8.210 nan 0.000 0.418 362 G N -0.641 107.903 108.800 -0.426 0.000 2.422 362 G HA2 -0.217 3.744 3.960 0.002 0.000 0.218 362 G HA3 -0.217 3.744 3.960 0.002 0.000 0.218 362 G C 1.526 176.087 174.900 -0.566 0.000 1.140 362 G CA 0.763 45.586 45.100 -0.462 0.000 0.775 362 G HN 0.532 nan 8.290 nan 0.000 0.545 363 E N -0.367 119.597 120.200 -0.392 0.000 2.152 363 E HA -0.023 4.329 4.350 0.002 0.000 0.192 363 E C 2.321 178.935 176.600 0.023 0.000 0.983 363 E CA 0.340 56.636 56.400 -0.173 0.000 0.818 363 E CB -0.107 29.570 29.700 -0.038 0.000 0.758 363 E HN 0.332 nan 8.360 nan 0.000 0.467 364 L N 1.330 122.539 121.223 -0.023 0.000 2.017 364 L HA -0.158 4.184 4.340 0.002 0.000 0.208 364 L C 2.043 178.995 176.870 0.136 0.000 1.073 364 L CA 1.579 56.422 54.840 0.004 0.000 0.745 364 L CB -0.302 41.672 42.059 -0.141 0.000 0.894 364 L HN 0.092 nan 8.230 nan 0.000 0.432 365 I N -2.006 118.661 120.570 0.162 0.000 2.208 365 I HA -0.326 3.845 4.170 0.002 0.000 0.245 365 I C 2.173 178.529 176.117 0.397 0.000 1.097 365 I CA 1.296 62.789 61.300 0.323 0.000 1.363 365 I CB -0.639 37.466 38.000 0.174 0.000 1.051 365 I HN 0.375 nan 8.210 nan 0.000 0.413 366 W N 1.294 122.666 121.300 0.120 0.000 2.338 366 W HA -0.161 4.500 4.660 0.002 0.000 0.304 366 W C 2.892 179.435 176.519 0.039 0.000 1.212 366 W CA 1.213 58.579 57.345 0.036 0.000 1.264 366 W CB -0.875 28.593 29.460 0.014 0.000 1.142 366 W HN 0.132 nan 8.180 nan 0.000 0.512 367 R N 0.389 121.070 120.500 0.302 0.000 2.073 367 R HA -0.110 4.231 4.340 0.002 0.000 0.229 367 R C 2.100 178.489 176.300 0.147 0.000 1.120 367 R CA 1.330 57.539 56.100 0.182 0.000 0.967 367 R CB -0.143 30.242 30.300 0.142 0.000 0.862 367 R HN -0.171 nan 8.270 nan 0.000 0.436 368 K N -0.514 120.011 120.400 0.209 0.000 2.211 368 K HA 0.178 4.499 4.320 0.002 0.000 0.201 368 K C 0.423 177.119 176.600 0.160 0.000 1.052 368 K CA 0.946 57.368 56.287 0.225 0.000 0.973 368 K CB 0.537 33.313 32.500 0.459 0.000 0.766 368 K HN 0.416 nan 8.250 nan 0.000 0.466 369 G N 1.271 110.188 108.800 0.194 0.000 2.712 369 G HA2 -0.183 3.778 3.960 0.002 0.000 0.686 369 G HA3 -0.183 3.778 3.960 0.002 0.000 0.686 369 G C 0.471 175.484 174.900 0.188 0.000 1.181 369 G CA -0.377 44.799 45.100 0.128 0.000 0.762 369 G HN -0.117 nan 8.290 nan 0.000 0.641 370 M N 0.762 120.472 119.600 0.184 0.000 2.279 370 M HA -0.059 4.422 4.480 0.002 0.000 0.264 370 M C 2.534 178.925 176.300 0.151 0.000 1.062 370 M CA 1.586 57.035 55.300 0.248 0.000 1.099 370 M CB -0.840 31.899 32.600 0.232 0.000 1.394 370 M HN 0.740 nan 8.290 nan 0.000 0.426 371 R N 0.481 121.015 120.500 0.058 0.000 2.080 371 R HA -0.203 4.139 4.340 0.002 0.000 0.236 371 R C 2.055 178.322 176.300 -0.055 0.000 1.137 371 R CA 2.040 58.135 56.100 -0.009 0.000 0.943 371 R CB -0.235 30.043 30.300 -0.036 0.000 0.846 371 R HN 0.445 nan 8.270 nan 0.000 0.431 372 E N -0.571 119.602 120.200 -0.045 0.000 2.051 372 E HA -0.226 4.125 4.350 0.002 0.000 0.192 372 E C 1.812 178.189 176.600 -0.372 0.000 0.991 372 E CA 1.366 57.681 56.400 -0.140 0.000 0.799 372 E CB -0.265 29.440 29.700 0.008 0.000 0.748 372 E HN 0.325 nan 8.360 nan 0.000 0.449 373 F N 1.130 120.824 119.950 -0.427 0.000 2.161 373 F HA -0.173 4.355 4.527 0.002 0.000 0.300 373 F C 1.742 177.316 175.800 -0.377 0.000 1.089 373 F CA 1.377 59.037 58.000 -0.567 0.000 1.282 373 F CB -0.147 38.758 39.000 -0.160 0.000 1.010 373 F HN 0.021 nan 8.300 nan 0.000 0.485 374 L N -0.396 120.627 121.223 -0.335 0.000 2.109 374 L HA -0.158 4.184 4.340 0.002 0.000 0.207 374 L C 2.318 178.977 176.870 -0.351 0.000 1.086 374 L CA 1.179 55.801 54.840 -0.364 0.000 0.760 374 L CB -0.582 41.397 42.059 -0.134 0.000 0.910 374 L HN -0.023 nan 8.230 nan 0.000 0.437 375 K N -0.306 119.916 120.400 -0.297 0.000 2.148 375 K HA -0.084 4.238 4.320 0.002 0.000 0.204 375 K C 1.955 178.367 176.600 -0.314 0.000 1.050 375 K CA 0.738 56.874 56.287 -0.252 0.000 0.942 375 K CB -0.399 31.988 32.500 -0.187 0.000 0.724 375 K HN -0.007 nan 8.250 nan 0.000 0.446 376 V N 1.808 121.439 119.914 -0.471 0.000 2.287 376 V HA -0.222 3.899 4.120 0.002 0.000 0.248 376 V C 1.945 177.800 176.094 -0.398 0.000 1.053 376 V CA 2.033 64.040 62.300 -0.489 0.000 1.027 376 V CB -0.515 30.824 31.823 -0.806 0.000 0.646 376 V HN 0.411 nan 8.190 nan 0.000 0.447 377 I N -1.480 118.785 120.570 -0.509 0.000 3.684 377 I HA 0.399 4.570 4.170 0.002 0.000 0.304 377 I C 1.343 177.293 176.117 -0.279 0.000 1.278 377 I CA 0.761 61.817 61.300 -0.407 0.000 1.272 377 I CB -0.637 37.040 38.000 -0.538 0.000 1.029 377 I HN 0.355 nan 8.210 nan 0.000 0.458 378 G N 2.294 110.941 108.800 -0.256 0.000 2.272 378 G HA2 -0.255 3.707 3.960 0.002 0.000 0.280 378 G HA3 -0.255 3.707 3.960 0.002 0.000 0.280 378 G C -0.019 174.792 174.900 -0.148 0.000 1.067 378 G CA -0.039 44.958 45.100 -0.173 0.000 0.902 378 G HN 0.598 nan 8.290 nan 0.000 0.500 379 R N -0.649 119.747 120.500 -0.173 0.000 2.807 379 R HA 0.483 4.824 4.340 0.002 0.000 0.276 379 R C -0.406 175.836 176.300 -0.097 0.000 0.979 379 R CA -1.035 54.991 56.100 -0.124 0.000 0.928 379 R CB 1.357 31.580 30.300 -0.129 0.000 1.191 379 R HN 0.184 nan 8.270 nan 0.000 0.471 380 E N 1.028 121.192 120.200 -0.060 0.000 2.343 380 E HA 0.221 4.572 4.350 0.002 0.000 0.269 380 E C -0.375 176.212 176.600 -0.022 0.000 1.047 380 E CA -0.257 56.120 56.400 -0.039 0.000 0.874 380 E CB 1.441 31.126 29.700 -0.025 0.000 1.033 380 E HN 0.626 nan 8.360 nan 0.000 0.409 381 A N 2.801 125.614 122.820 -0.011 0.000 2.498 381 A HA 0.066 4.388 4.320 0.002 0.000 0.239 381 A C 0.122 177.712 177.584 0.010 0.000 1.068 381 A CA 0.256 52.299 52.037 0.010 0.000 0.766 381 A CB 0.255 19.260 19.000 0.009 0.000 1.003 381 A HN 0.510 nan 8.150 nan 0.000 0.497 382 D N 1.971 122.384 120.400 0.022 0.000 2.964 382 D HA 0.151 4.792 4.640 0.002 0.000 0.234 382 D C 0.725 177.038 176.300 0.022 0.000 1.223 382 D CA -0.484 53.526 54.000 0.017 0.000 0.889 382 D CB 2.099 42.910 40.800 0.017 0.000 1.609 382 D HN 0.254 nan 8.370 nan 0.000 0.523 383 V N 5.152 125.073 119.914 0.012 0.000 2.527 383 V HA -0.240 3.881 4.120 0.002 0.000 0.255 383 V C 2.083 178.186 176.094 0.014 0.000 1.081 383 V CA 1.962 64.267 62.300 0.009 0.000 1.092 383 V CB -0.298 31.525 31.823 0.001 0.000 0.673 383 V HN 0.520 nan 8.190 nan 0.000 0.470 384 R N -0.810 119.699 120.500 0.016 0.000 2.285 384 R HA -0.013 4.328 4.340 0.002 0.000 0.213 384 R C 2.077 178.403 176.300 0.042 0.000 1.068 384 R CA 1.447 57.558 56.100 0.019 0.000 1.004 384 R CB -0.287 30.019 30.300 0.010 0.000 0.873 384 R HN 0.530 nan 8.270 nan 0.000 0.467 385 M N 0.218 119.856 119.600 0.063 0.000 2.492 385 M HA 0.007 4.488 4.480 0.002 0.000 0.262 385 M C 0.511 176.877 176.300 0.110 0.000 1.090 385 M CA 0.555 55.926 55.300 0.119 0.000 1.110 385 M CB 0.335 33.022 32.600 0.145 0.000 1.407 385 M HN -0.051 nan 8.290 nan 0.000 0.470 386 V N -2.988 116.957 119.914 0.052 0.000 2.864 386 V HA 0.389 4.510 4.120 0.002 0.000 0.314 386 V C 0.527 176.625 176.094 0.006 0.000 1.073 386 V CA -1.047 61.263 62.300 0.016 0.000 0.956 386 V CB 2.140 33.958 31.823 -0.008 0.000 1.023 386 V HN 0.095 nan 8.190 nan 0.000 0.435 387 K N 1.342 121.737 120.400 -0.008 0.000 2.296 387 K HA 0.517 4.838 4.320 0.002 0.000 0.200 387 K C 0.469 177.057 176.600 -0.019 0.000 1.048 387 K CA 1.156 57.436 56.287 -0.012 0.000 0.966 387 K CB 0.261 32.749 32.500 -0.019 0.000 0.754 387 K HN 1.178 nan 8.250 nan 0.000 0.466 388 A N 0.946 123.751 122.820 -0.025 0.000 2.594 388 A HA 0.428 4.749 4.320 0.002 0.000 0.296 388 A C -2.871 174.695 177.584 -0.031 0.000 1.056 388 A CA -1.309 50.712 52.037 -0.027 0.000 0.693 388 A CB 0.733 19.715 19.000 -0.031 0.000 1.278 388 A HN -0.036 nan 8.150 nan 0.000 0.408 389 P HA 0.330 nan 4.420 nan 0.000 0.271 389 P C -0.175 177.102 177.300 -0.039 0.000 1.233 389 P CA -0.330 62.751 63.100 -0.030 0.000 0.789 389 P CB 0.348 32.032 31.700 -0.027 0.000 0.951 390 R N 1.632 122.108 120.500 -0.041 0.000 2.638 390 R HA 0.010 4.351 4.340 0.002 0.000 0.268 390 R C 0.405 176.677 176.300 -0.047 0.000 1.006 390 R CA 0.031 56.104 56.100 -0.044 0.000 1.088 390 R CB -0.261 30.016 30.300 -0.038 0.000 0.950 390 R HN 0.401 nan 8.270 nan 0.000 0.419 391 N N 1.267 119.941 118.700 -0.043 0.000 2.295 391 N HA -0.036 4.705 4.740 0.002 0.000 0.221 391 N C -1.389 174.090 175.510 -0.052 0.000 1.129 391 N CA -0.458 52.566 53.050 -0.044 0.000 0.836 391 N CB -0.319 38.147 38.487 -0.035 0.000 1.040 391 N HN 0.836 nan 8.380 nan 0.000 0.494 392 N N -2.162 116.491 118.700 -0.078 0.000 2.710 392 N HA 0.405 5.146 4.740 0.002 0.000 0.257 392 N C -2.965 172.372 175.510 -0.289 0.000 1.327 392 N CA -1.301 51.645 53.050 -0.174 0.000 0.861 392 N CB 1.676 40.161 38.487 -0.003 0.000 1.532 392 N HN -0.259 nan 8.380 nan 0.000 0.499 393 P HA 0.222 nan 4.420 nan 0.000 0.258 393 P C -0.833 176.218 177.300 -0.416 0.000 1.416 393 P CA 0.033 62.866 63.100 -0.446 0.000 0.927 393 P CB -0.377 31.061 31.700 -0.437 0.000 1.444 394 F N 0.727 120.659 119.950 -0.029 0.000 2.666 394 F HA 0.282 4.810 4.527 0.002 0.000 0.362 394 F C 1.119 176.861 175.800 -0.096 0.000 1.190 394 F CA -0.519 57.441 58.000 -0.066 0.000 1.328 394 F CB -0.624 38.336 39.000 -0.068 0.000 1.682 394 F HN -0.245 nan 8.300 nan 0.000 0.623 395 M N 0.680 120.282 119.600 0.004 0.000 2.211 395 M HA 0.285 4.767 4.480 0.002 0.000 0.356 395 M C -0.493 175.692 176.300 -0.191 0.000 1.216 395 M CA -0.314 54.917 55.300 -0.115 0.000 1.134 395 M CB 0.771 33.180 32.600 -0.320 0.000 1.564 395 M HN 0.088 nan 8.290 nan 0.000 0.463 396 F N 2.295 122.137 119.950 -0.180 0.000 2.427 396 F HA 0.375 4.903 4.527 0.002 0.000 0.352 396 F C -0.397 175.216 175.800 -0.312 0.000 1.100 396 F CA 0.269 58.201 58.000 -0.113 0.000 1.191 396 F CB 0.396 39.361 39.000 -0.058 0.000 1.128 396 F HN 0.314 nan 8.300 nan 0.000 0.533 397 F N 1.347 121.381 119.950 0.140 0.000 2.469 397 F HA 0.351 4.879 4.527 0.002 0.000 0.332 397 F C 0.260 176.089 175.800 0.048 0.000 1.103 397 F CA -0.996 57.049 58.000 0.075 0.000 0.979 397 F CB 1.263 40.284 39.000 0.034 0.000 1.137 397 F HN 0.410 nan 8.300 nan 0.000 0.463 398 E N 2.458 122.762 120.200 0.173 0.000 2.354 398 E HA 0.111 4.462 4.350 0.002 0.000 0.269 398 E C 0.742 177.332 176.600 -0.016 0.000 1.036 398 E CA -0.230 56.196 56.400 0.044 0.000 0.876 398 E CB 0.917 30.623 29.700 0.010 0.000 1.009 398 E HN 0.564 nan 8.360 nan 0.000 0.416 399 K N 2.158 122.428 120.400 -0.216 0.000 2.052 399 K HA -0.280 4.042 4.320 0.002 0.000 0.215 399 K C 1.288 177.807 176.600 -0.135 0.000 1.053 399 K CA 2.328 58.329 56.287 -0.477 0.000 0.934 399 K CB -0.280 31.514 32.500 -1.178 0.000 0.717 399 K HN 0.598 nan 8.250 nan 0.000 0.450 400 D N 0.405 120.763 120.400 -0.071 0.000 2.371 400 D HA -0.111 4.530 4.640 0.002 0.000 0.221 400 D C 1.159 177.513 176.300 0.090 0.000 0.986 400 D CA 0.702 54.741 54.000 0.065 0.000 0.899 400 D CB -0.032 40.796 40.800 0.046 0.000 0.902 400 D HN 0.319 nan 8.370 nan 0.000 0.530 401 E N -0.300 119.953 120.200 0.089 0.000 2.481 401 E HA 0.122 4.473 4.350 0.002 0.000 0.195 401 E C 0.215 176.868 176.600 0.087 0.000 1.047 401 E CA -0.072 56.394 56.400 0.110 0.000 0.867 401 E CB 0.257 30.066 29.700 0.181 0.000 0.858 401 E HN 0.414 nan 8.360 nan 0.000 0.513 402 L N 1.706 122.993 121.223 0.107 0.000 2.375 402 L HA 0.216 4.557 4.340 0.002 0.000 0.271 402 L C 0.475 177.405 176.870 0.101 0.000 1.107 402 L CA -0.756 54.139 54.840 0.091 0.000 0.806 402 L CB 0.737 42.896 42.059 0.167 0.000 1.146 402 L HN -0.155 nan 8.230 nan 0.000 0.447 403 K N 2.668 123.100 120.400 0.052 0.000 2.416 403 K HA 0.202 4.523 4.320 0.002 0.000 0.283 403 K C -2.201 174.443 176.600 0.073 0.000 1.037 403 K CA -1.464 54.852 56.287 0.048 0.000 0.995 403 K CB 0.321 32.830 32.500 0.014 0.000 0.938 403 K HN 0.262 nan 8.250 nan 0.000 0.475 404 P HA -0.020 nan 4.420 nan 0.000 0.265 404 P C -0.565 176.754 177.300 0.033 0.000 1.193 404 P CA 0.248 63.376 63.100 0.047 0.000 0.765 404 P CB 0.608 32.323 31.700 0.024 0.000 0.823 405 S N 0.674 116.392 115.700 0.031 0.000 2.596 405 S HA 0.632 5.103 4.470 0.002 0.000 0.270 405 S C 0.989 175.607 174.600 0.030 0.000 1.155 405 S CA -0.274 57.951 58.200 0.040 0.000 0.827 405 S CB 1.234 64.479 63.200 0.074 0.000 1.130 405 S HN 0.319 nan 8.310 nan 0.000 0.467 406 A N 0.690 123.530 122.820 0.034 0.000 1.954 406 A HA -0.173 4.148 4.320 0.002 0.000 0.222 406 A C 1.787 179.391 177.584 0.034 0.000 1.199 406 A CA 2.400 54.451 52.037 0.024 0.000 0.657 406 A CB -1.551 17.472 19.000 0.039 0.000 0.823 406 A HN 1.058 nan 8.150 nan 0.000 0.463 407 Y N 1.184 121.470 120.300 -0.024 0.000 2.184 407 Y HA -0.188 4.363 4.550 0.002 0.000 0.290 407 Y C 3.060 178.946 175.900 -0.024 0.000 1.129 407 Y CA 2.558 60.651 58.100 -0.012 0.000 1.144 407 Y CB -0.419 38.047 38.460 0.010 0.000 0.995 407 Y HN 0.497 nan 8.280 nan 0.000 0.513 408 T N -2.262 112.377 114.554 0.143 0.000 2.833 408 T HA -0.150 4.202 4.350 0.002 0.000 0.269 408 T C 1.596 176.119 174.700 -0.294 0.000 1.054 408 T CA 1.399 63.483 62.100 -0.027 0.000 1.135 408 T CB -0.283 68.600 68.868 0.025 0.000 0.869 408 T HN 0.255 nan 8.240 nan 0.000 0.466 409 E N 1.179 121.253 120.200 -0.209 0.000 2.106 409 E HA -0.082 4.269 4.350 0.002 0.000 0.192 409 E C 2.399 178.872 176.600 -0.212 0.000 0.984 409 E CA 0.804 57.069 56.400 -0.226 0.000 0.806 409 E CB -0.289 29.325 29.700 -0.143 0.000 0.750 409 E HN 0.531 nan 8.360 nan 0.000 0.458 410 E N 0.766 120.839 120.200 -0.211 0.000 2.058 410 E HA -0.132 4.220 4.350 0.002 0.000 0.194 410 E C 2.386 178.849 176.600 -0.229 0.000 0.997 410 E CA 0.578 56.836 56.400 -0.236 0.000 0.801 410 E CB -0.292 29.202 29.700 -0.343 0.000 0.746 410 E HN 0.272 nan 8.360 nan 0.000 0.450 411 L N 0.608 121.682 121.223 -0.247 0.000 2.017 411 L HA -0.190 4.151 4.340 0.002 0.000 0.208 411 L C 2.553 179.369 176.870 -0.090 0.000 1.073 411 L CA 1.281 56.053 54.840 -0.112 0.000 0.745 411 L CB -0.326 41.765 42.059 0.054 0.000 0.894 411 L HN 0.047 nan 8.230 nan 0.000 0.432 412 K N 0.136 120.390 120.400 -0.243 0.000 2.032 412 K HA -0.260 4.061 4.320 0.002 0.000 0.209 412 K C 2.190 178.716 176.600 -0.124 0.000 1.048 412 K CA 1.538 57.681 56.287 -0.241 0.000 0.927 412 K CB -0.129 32.123 32.500 -0.413 0.000 0.712 412 K HN 0.011 nan 8.250 nan 0.000 0.441 413 K N 0.970 121.293 120.400 -0.129 0.000 2.211 413 K HA -0.125 4.196 4.320 0.002 0.000 0.204 413 K C 1.538 178.106 176.600 -0.054 0.000 1.047 413 K CA 1.352 57.586 56.287 -0.088 0.000 0.935 413 K CB 0.162 32.606 32.500 -0.093 0.000 0.728 413 K HN 0.095 nan 8.250 nan 0.000 0.452 414 R N -1.592 118.880 120.500 -0.046 0.000 2.397 414 R HA 0.204 4.545 4.340 0.002 0.000 0.241 414 R C 0.395 176.702 176.300 0.012 0.000 0.914 414 R CA 0.513 56.602 56.100 -0.019 0.000 1.071 414 R CB 0.810 31.095 30.300 -0.024 0.000 1.116 414 R HN 0.251 nan 8.270 nan 0.000 0.524 415 G N 2.623 111.439 108.800 0.027 0.000 2.272 415 G HA2 -0.279 3.682 3.960 0.002 0.000 0.280 415 G HA3 -0.279 3.682 3.960 0.002 0.000 0.280 415 G C 0.287 175.246 174.900 0.099 0.000 1.067 415 G CA 0.904 46.043 45.100 0.066 0.000 0.902 415 G HN 0.318 nan 8.290 nan 0.000 0.500 416 M N -3.516 116.162 119.600 0.130 0.000 2.319 416 M HA 0.830 5.311 4.480 0.002 0.000 0.213 416 M C 1.007 177.494 176.300 0.313 0.000 1.322 416 M CA -0.023 55.379 55.300 0.169 0.000 1.877 416 M CB 0.140 32.815 32.600 0.125 0.000 1.118 416 M HN 1.014 nan 8.290 nan 0.000 0.907 417 W N 0.000 121.331 121.300 0.052 0.000 2.388 417 W HA 0.000 4.661 4.660 0.002 0.000 0.303 417 W CA 0.000 57.388 57.345 0.072 0.000 1.226 417 W CB 0.000 29.492 29.460 0.054 0.000 1.126 417 W HN 0.000 nan 8.180 nan 0.000 0.535