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 3hap_1_A DATA FIRST_RESID 6 DATA SEQUENCE GRPEWIWLAL GTALMGLGTL YFLVKGMGVS DPDAKKFYAI TTLVPAIAFT DATA SEQUENCE MYLSMLLGYG LTMVPFGGEQ NPIYWARYAD WLFTTPLLLL DLALLVDADQ DATA SEQUENCE GTILAAVGAD GIMIGTGLVG ALTKVYSYRF VWWAISTAAM LYILYVLFFG DATA SEQUENCE FTSKAESMRP EVASTFKVLR NVTVVLWSAY PVVWLIGSEG AGIVPLNIET DATA SEQUENCE LLFMVLDVSA KVGFGLILLR SRAIFG 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 6 G C 0.000 174.970 174.900 0.116 0.000 0.946 6 G CA 0.000 45.078 45.100 -0.037 0.000 0.502 7 R N 1.475 122.072 120.500 0.162 0.000 2.442 7 R HA 0.291 4.628 4.340 -0.005 0.000 0.291 7 R C -1.244 175.239 176.300 0.305 0.000 1.069 7 R CA -1.137 55.084 56.100 0.203 0.000 1.022 7 R CB 1.202 31.619 30.300 0.194 0.000 0.976 7 R HN 0.014 nan 8.270 nan 0.000 0.443 8 P HA -0.230 nan 4.420 nan 0.000 0.219 8 P C 0.570 177.872 177.300 0.004 0.000 1.146 8 P CA 1.275 64.443 63.100 0.112 0.000 0.808 8 P CB 0.186 31.936 31.700 0.083 0.000 0.779 9 E N 0.431 120.704 120.200 0.122 0.000 2.478 9 E HA -0.152 4.195 4.350 -0.005 0.000 0.198 9 E C 1.947 178.569 176.600 0.037 0.000 1.046 9 E CA 0.416 56.901 56.400 0.142 0.000 0.870 9 E CB -1.335 28.514 29.700 0.249 0.000 0.818 9 E HN 0.532 nan 8.360 nan 0.000 0.527 10 W N 1.228 122.526 121.300 -0.004 0.000 2.350 10 W HA -0.198 4.464 4.660 0.004 0.000 0.289 10 W C 1.532 177.988 176.519 -0.104 0.000 1.215 10 W CA 0.555 57.881 57.345 -0.032 0.000 1.236 10 W CB -0.794 28.648 29.460 -0.030 0.000 1.130 10 W HN 0.045 nan 8.180 nan 0.000 0.541 11 I N 0.898 120.686 120.570 -1.302 0.000 2.286 11 I HA -0.174 3.992 4.170 -0.005 0.000 0.248 11 I C 2.099 177.751 176.117 -0.775 0.000 1.115 11 I CA 1.593 61.996 61.300 -1.494 0.000 1.392 11 I CB -0.718 36.227 38.000 -1.757 0.000 1.065 11 I HN 0.023 nan 8.210 nan 0.000 0.418 12 W N -0.296 120.878 121.300 -0.209 0.000 2.476 12 W HA 0.032 4.687 4.660 -0.008 0.000 0.281 12 W C 2.270 178.816 176.519 0.045 0.000 1.230 12 W CA 0.094 57.398 57.345 -0.067 0.000 1.287 12 W CB -0.416 29.024 29.460 -0.032 0.000 1.108 12 W HN 0.026 nan 8.180 nan 0.000 0.567 13 L N 0.324 121.692 121.223 0.241 0.000 2.046 13 L HA -0.174 4.163 4.340 -0.005 0.000 0.208 13 L C 2.709 179.725 176.870 0.243 0.000 1.077 13 L CA 1.295 56.307 54.840 0.287 0.000 0.747 13 L CB -1.209 40.942 42.059 0.154 0.000 0.896 13 L HN 0.014 nan 8.230 nan 0.000 0.432 14 A N 0.264 123.187 122.820 0.172 0.000 1.877 14 A HA -0.155 4.162 4.320 -0.005 0.000 0.216 14 A C 2.254 179.891 177.584 0.088 0.000 1.186 14 A CA 1.401 53.533 52.037 0.158 0.000 0.620 14 A CB -0.703 18.435 19.000 0.231 0.000 0.822 14 A HN 0.342 nan 8.150 nan 0.000 0.443 15 L N -0.730 120.523 121.223 0.051 0.000 2.093 15 L HA -0.109 4.227 4.340 -0.005 0.000 0.208 15 L C 2.836 179.712 176.870 0.011 0.000 1.085 15 L CA 0.992 55.865 54.840 0.054 0.000 0.755 15 L CB -0.823 41.306 42.059 0.117 0.000 0.904 15 L HN 0.507 nan 8.230 nan 0.000 0.435 16 G N 0.049 108.826 108.800 -0.039 0.000 2.446 16 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.217 16 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.217 16 G C 1.696 176.382 174.900 -0.357 0.000 1.168 16 G CA 1.431 46.282 45.100 -0.415 0.000 0.771 16 G HN 0.455 nan 8.290 nan 0.000 0.551 17 T N 0.052 114.553 114.554 -0.088 0.000 2.684 17 T HA 0.012 4.359 4.350 -0.005 0.000 0.267 17 T C 2.589 177.398 174.700 0.182 0.000 1.036 17 T CA 2.079 64.218 62.100 0.065 0.000 1.148 17 T CB -0.604 68.299 68.868 0.058 0.000 0.863 17 T HN 0.396 nan 8.240 nan 0.000 0.436 18 A N 1.816 124.700 122.820 0.106 0.000 1.877 18 A HA 0.121 4.438 4.320 -0.005 0.000 0.216 18 A C 2.519 180.130 177.584 0.045 0.000 1.186 18 A CA 1.589 53.683 52.037 0.095 0.000 0.620 18 A CB -0.960 18.076 19.000 0.060 0.000 0.822 18 A HN 0.549 nan 8.150 nan 0.000 0.443 19 L N -1.102 120.120 121.223 -0.002 0.000 2.093 19 L HA -0.169 4.168 4.340 -0.005 0.000 0.208 19 L C 2.791 179.636 176.870 -0.041 0.000 1.085 19 L CA 0.899 55.719 54.840 -0.033 0.000 0.755 19 L CB -0.478 41.555 42.059 -0.043 0.000 0.904 19 L HN 0.326 nan 8.230 nan 0.000 0.435 20 M N -0.340 119.248 119.600 -0.020 0.000 2.132 20 M HA -0.068 4.409 4.480 -0.005 0.000 0.263 20 M C 2.405 178.715 176.300 0.016 0.000 1.065 20 M CA 1.760 57.078 55.300 0.031 0.000 1.122 20 M CB -1.756 30.907 32.600 0.105 0.000 1.365 20 M HN 0.291 nan 8.290 nan 0.000 0.411 21 G N 0.423 109.265 108.800 0.069 0.000 2.421 21 G HA2 -0.150 3.807 3.960 -0.005 0.000 0.216 21 G HA3 -0.150 3.807 3.960 -0.005 0.000 0.216 21 G C 1.702 176.475 174.900 -0.213 0.000 1.171 21 G CA 0.507 45.451 45.100 -0.260 0.000 0.775 21 G HN 0.393 nan 8.290 nan 0.000 0.543 22 L N 0.843 121.997 121.223 -0.114 0.000 2.046 22 L HA 0.030 4.367 4.340 -0.005 0.000 0.208 22 L C 3.196 179.971 176.870 -0.158 0.000 1.077 22 L CA 1.018 55.794 54.840 -0.107 0.000 0.747 22 L CB -0.699 41.315 42.059 -0.075 0.000 0.896 22 L HN 0.319 nan 8.230 nan 0.000 0.432 23 G N -0.661 108.001 108.800 -0.231 0.000 2.446 23 G HA2 -0.258 3.699 3.960 -0.005 0.000 0.217 23 G HA3 -0.258 3.699 3.960 -0.005 0.000 0.217 23 G C 1.571 176.084 174.900 -0.644 0.000 1.168 23 G CA 1.377 46.176 45.100 -0.502 0.000 0.771 23 G HN 0.297 nan 8.290 nan 0.000 0.551 24 T N 1.017 115.381 114.554 -0.318 0.000 2.684 24 T HA -0.142 4.205 4.350 -0.005 0.000 0.267 24 T C 2.303 176.950 174.700 -0.089 0.000 1.036 24 T CA 1.240 63.248 62.100 -0.154 0.000 1.148 24 T CB -0.283 68.509 68.868 -0.127 0.000 0.863 24 T HN 0.175 nan 8.240 nan 0.000 0.436 25 L N -0.260 120.896 121.223 -0.112 0.000 2.012 25 L HA -0.130 4.207 4.340 -0.005 0.000 0.210 25 L C 2.371 179.267 176.870 0.042 0.000 1.073 25 L CA 1.610 56.424 54.840 -0.044 0.000 0.748 25 L CB -0.411 41.612 42.059 -0.060 0.000 0.891 25 L HN 0.260 nan 8.230 nan 0.000 0.431 26 Y N -0.485 119.763 120.300 -0.086 0.000 2.181 26 Y HA -0.276 4.273 4.550 -0.002 0.000 0.288 26 Y C 2.098 178.126 175.900 0.215 0.000 1.146 26 Y CA 1.623 59.733 58.100 0.016 0.000 1.164 26 Y CB -0.358 38.081 38.460 -0.034 0.000 0.982 26 Y HN 0.170 nan 8.280 nan 0.000 0.515 27 F N -0.326 119.661 119.950 0.063 0.000 2.171 27 F HA -0.191 4.333 4.527 -0.006 0.000 0.300 27 F C 2.444 178.269 175.800 0.042 0.000 1.090 27 F CA 0.875 58.920 58.000 0.074 0.000 1.293 27 F CB -1.451 37.656 39.000 0.179 0.000 1.013 27 F HN 0.149 nan 8.300 nan 0.000 0.486 28 L N -0.542 120.797 121.223 0.193 0.000 2.017 28 L HA -0.213 4.124 4.340 -0.005 0.000 0.208 28 L C 2.354 179.208 176.870 -0.025 0.000 1.073 28 L CA 0.977 55.860 54.840 0.073 0.000 0.745 28 L CB -0.361 41.722 42.059 0.041 0.000 0.894 28 L HN -0.088 nan 8.230 nan 0.000 0.432 29 V N -0.087 119.800 119.914 -0.045 0.000 2.295 29 V HA -0.286 3.831 4.120 -0.005 0.000 0.246 29 V C 2.635 178.632 176.094 -0.162 0.000 1.049 29 V CA 1.668 63.918 62.300 -0.084 0.000 1.024 29 V CB -0.652 31.141 31.823 -0.049 0.000 0.648 29 V HN 0.404 nan 8.190 nan 0.000 0.447 30 K N 0.619 120.873 120.400 -0.243 0.000 2.057 30 K HA -0.091 4.226 4.320 -0.005 0.000 0.207 30 K C 2.244 178.478 176.600 -0.609 0.000 1.049 30 K CA 1.597 57.693 56.287 -0.319 0.000 0.931 30 K CB -1.140 31.216 32.500 -0.239 0.000 0.714 30 K HN 0.541 nan 8.250 nan 0.000 0.440 31 G N 0.953 109.317 108.800 -0.727 0.000 2.408 31 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.217 31 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.217 31 G C 1.567 176.200 174.900 -0.445 0.000 1.150 31 G CA 0.487 44.988 45.100 -0.998 0.000 0.776 31 G HN 0.187 nan 8.290 nan 0.000 0.542 32 M N 0.968 120.422 119.600 -0.243 0.000 2.476 32 M HA 0.058 4.535 4.480 -0.005 0.000 0.262 32 M C 2.684 178.907 176.300 -0.129 0.000 1.079 32 M CA 0.973 56.190 55.300 -0.137 0.000 1.104 32 M CB -0.041 32.511 32.600 -0.080 0.000 1.409 32 M HN 0.304 nan 8.290 nan 0.000 0.467 33 G N -0.007 108.693 108.800 -0.168 0.000 2.430 33 G HA2 0.030 3.986 3.960 -0.005 0.000 0.216 33 G HA3 0.030 3.986 3.960 -0.005 0.000 0.216 33 G C 0.659 175.506 174.900 -0.089 0.000 1.146 33 G CA -0.047 44.986 45.100 -0.112 0.000 0.793 33 G HN 0.228 nan 8.290 nan 0.000 0.537 34 V N 1.002 120.830 119.914 -0.145 0.000 2.811 34 V HA 0.234 4.351 4.120 -0.005 0.000 0.302 34 V C 1.117 177.210 176.094 -0.002 0.000 1.063 34 V CA 0.329 62.604 62.300 -0.041 0.000 1.088 34 V CB 1.708 33.479 31.823 -0.087 0.000 0.982 34 V HN 0.225 nan 8.190 nan 0.000 0.485 35 S N 1.161 116.901 115.700 0.066 0.000 2.514 35 S HA 0.050 4.516 4.470 -0.005 0.000 0.223 35 S C 0.575 175.221 174.600 0.077 0.000 1.046 35 S CA -0.202 58.031 58.200 0.055 0.000 0.914 35 S CB -0.015 63.216 63.200 0.053 0.000 0.807 35 S HN 0.995 nan 8.310 nan 0.000 0.497 36 D N 2.612 123.096 120.400 0.140 0.000 2.472 36 D HA 0.075 4.712 4.640 -0.005 0.000 0.248 36 D C -1.730 174.606 176.300 0.060 0.000 1.174 36 D CA -1.355 52.730 54.000 0.141 0.000 0.883 36 D CB 1.024 41.995 40.800 0.285 0.000 1.149 36 D HN -0.008 nan 8.370 nan 0.000 0.488 37 P HA -0.133 nan 4.420 nan 0.000 0.215 37 P C 0.634 177.942 177.300 0.012 0.000 1.153 37 P CA 0.894 64.009 63.100 0.024 0.000 0.853 37 P CB 0.221 31.935 31.700 0.022 0.000 0.788 38 D N -0.760 119.656 120.400 0.027 0.000 2.097 38 D HA -0.122 4.515 4.640 -0.005 0.000 0.195 38 D C 2.059 178.403 176.300 0.074 0.000 0.989 38 D CA 1.649 55.672 54.000 0.039 0.000 0.827 38 D CB -0.942 39.916 40.800 0.098 0.000 0.966 38 D HN 0.024 nan 8.370 nan 0.000 0.456 39 A N 0.764 123.554 122.820 -0.050 0.000 1.933 39 A HA -0.204 4.112 4.320 -0.005 0.000 0.218 39 A C 2.013 179.671 177.584 0.124 0.000 1.175 39 A CA 1.389 53.341 52.037 -0.141 0.000 0.628 39 A CB -0.371 18.157 19.000 -0.788 0.000 0.814 39 A HN 0.140 nan 8.150 nan 0.000 0.444 40 K N -0.127 120.318 120.400 0.076 0.000 2.097 40 K HA -0.148 4.168 4.320 -0.005 0.000 0.206 40 K C 2.028 178.680 176.600 0.087 0.000 1.049 40 K CA 1.601 57.948 56.287 0.100 0.000 0.933 40 K CB -0.163 32.356 32.500 0.031 0.000 0.717 40 K HN 0.462 nan 8.250 nan 0.000 0.442 41 K N 0.082 120.479 120.400 -0.005 0.000 2.026 41 K HA -0.130 4.187 4.320 -0.005 0.000 0.208 41 K C 2.015 178.535 176.600 -0.134 0.000 1.048 41 K CA 1.573 57.789 56.287 -0.117 0.000 0.929 41 K CB -0.230 32.111 32.500 -0.266 0.000 0.713 41 K HN 0.025 nan 8.250 nan 0.000 0.439 42 F N -0.159 119.765 119.950 -0.044 0.000 2.171 42 F HA -0.178 4.346 4.527 -0.005 0.000 0.300 42 F C 2.157 177.882 175.800 -0.125 0.000 1.090 42 F CA 1.217 59.155 58.000 -0.103 0.000 1.293 42 F CB -0.601 38.273 39.000 -0.210 0.000 1.013 42 F HN 0.019 nan 8.300 nan 0.000 0.486 43 Y N -0.222 120.130 120.300 0.086 0.000 2.181 43 Y HA -0.192 4.355 4.550 -0.005 0.000 0.288 43 Y C 2.491 178.414 175.900 0.039 0.000 1.146 43 Y CA 1.136 59.248 58.100 0.020 0.000 1.164 43 Y CB -1.020 37.432 38.460 -0.013 0.000 0.982 43 Y HN 0.017 nan 8.280 nan 0.000 0.515 44 A N 0.152 123.078 122.820 0.177 0.000 1.877 44 A HA -0.182 4.135 4.320 -0.005 0.000 0.216 44 A C 2.242 179.887 177.584 0.103 0.000 1.186 44 A CA 1.921 54.026 52.037 0.114 0.000 0.620 44 A CB -1.089 17.947 19.000 0.060 0.000 0.822 44 A HN 0.458 nan 8.150 nan 0.000 0.443 45 I N -0.417 120.199 120.570 0.077 0.000 2.179 45 I HA -0.221 3.946 4.170 -0.005 0.000 0.242 45 I C 2.412 178.606 176.117 0.128 0.000 1.088 45 I CA 1.828 63.180 61.300 0.086 0.000 1.357 45 I CB -0.513 37.524 38.000 0.062 0.000 1.051 45 I HN 0.255 nan 8.210 nan 0.000 0.409 46 T N -0.614 114.017 114.554 0.128 0.000 3.023 46 T HA -0.080 4.267 4.350 -0.005 0.000 0.266 46 T C 1.823 176.670 174.700 0.246 0.000 1.093 46 T CA 1.457 63.637 62.100 0.134 0.000 1.129 46 T CB -0.167 68.687 68.868 -0.024 0.000 0.899 46 T HN 0.347 nan 8.240 nan 0.000 0.491 47 T N 2.345 117.055 114.554 0.259 0.000 2.896 47 T HA 0.106 4.453 4.350 -0.005 0.000 0.263 47 T C 1.816 176.660 174.700 0.240 0.000 1.050 47 T CA 0.240 62.547 62.100 0.346 0.000 1.140 47 T CB -0.184 68.856 68.868 0.288 0.000 0.877 47 T HN 0.087 nan 8.240 nan 0.000 0.457 48 L N 1.450 122.780 121.223 0.178 0.000 2.079 48 L HA -0.049 4.288 4.340 -0.005 0.000 0.210 48 L C 2.548 179.512 176.870 0.157 0.000 1.081 48 L CA 1.287 56.209 54.840 0.137 0.000 0.752 48 L CB -1.396 40.727 42.059 0.107 0.000 0.896 48 L HN 0.150 nan 8.230 nan 0.000 0.433 49 V N 1.395 121.420 119.914 0.186 0.000 2.220 49 V HA -0.200 3.917 4.120 -0.005 0.000 0.246 49 V C -0.179 176.038 176.094 0.204 0.000 1.049 49 V CA 2.358 64.771 62.300 0.188 0.000 1.003 49 V CB -1.796 30.132 31.823 0.174 0.000 0.634 49 V HN 0.331 nan 8.190 nan 0.000 0.444 50 P HA -0.074 nan 4.420 nan 0.000 0.223 50 P C 1.470 178.880 177.300 0.184 0.000 1.151 50 P CA 1.806 65.020 63.100 0.191 0.000 0.787 50 P CB -0.014 31.771 31.700 0.142 0.000 0.788 51 A N 0.455 123.373 122.820 0.163 0.000 1.902 51 A HA -0.148 4.169 4.320 -0.005 0.000 0.217 51 A C 2.316 180.029 177.584 0.214 0.000 1.181 51 A CA 1.378 53.508 52.037 0.155 0.000 0.623 51 A CB -1.519 17.544 19.000 0.105 0.000 0.818 51 A HN 0.123 nan 8.150 nan 0.000 0.443 52 I N -0.330 120.344 120.570 0.173 0.000 2.252 52 I HA -0.246 3.921 4.170 -0.005 0.000 0.245 52 I C 2.967 179.192 176.117 0.181 0.000 1.102 52 I CA 0.997 62.388 61.300 0.151 0.000 1.385 52 I CB -0.340 37.743 38.000 0.138 0.000 1.064 52 I HN 0.347 nan 8.210 nan 0.000 0.414 53 A N 0.772 123.727 122.820 0.224 0.000 1.902 53 A HA -0.270 4.047 4.320 -0.005 0.000 0.217 53 A C 2.255 180.039 177.584 0.334 0.000 1.181 53 A CA 1.527 53.733 52.037 0.282 0.000 0.623 53 A CB -1.032 18.153 19.000 0.307 0.000 0.818 53 A HN 0.485 nan 8.150 nan 0.000 0.443 54 F N 1.506 121.538 119.950 0.137 0.000 2.095 54 F HA -0.193 4.330 4.527 -0.007 0.000 0.298 54 F C 2.381 178.243 175.800 0.104 0.000 1.104 54 F CA 2.420 60.483 58.000 0.106 0.000 1.232 54 F CB -0.761 38.270 39.000 0.052 0.000 0.987 54 F HN 0.202 nan 8.300 nan 0.000 0.475 55 T N 1.219 115.824 114.554 0.085 0.000 2.720 55 T HA -0.187 4.160 4.350 -0.005 0.000 0.268 55 T C 1.967 176.584 174.700 -0.139 0.000 1.037 55 T CA 1.746 63.801 62.100 -0.075 0.000 1.144 55 T CB -0.168 68.730 68.868 0.050 0.000 0.864 55 T HN 0.200 nan 8.240 nan 0.000 0.444 56 M N -0.408 119.148 119.600 -0.073 0.000 2.236 56 M HA 0.102 4.579 4.480 -0.005 0.000 0.266 56 M C 2.001 178.166 176.300 -0.226 0.000 1.070 56 M CA 1.226 56.429 55.300 -0.163 0.000 1.137 56 M CB -1.125 31.363 32.600 -0.187 0.000 1.378 56 M HN 0.274 nan 8.290 nan 0.000 0.426 57 Y N 0.675 120.865 120.300 -0.183 0.000 2.165 57 Y HA -0.251 4.296 4.550 -0.005 0.000 0.286 57 Y C 2.423 178.201 175.900 -0.203 0.000 1.155 57 Y CA 1.373 59.371 58.100 -0.171 0.000 1.164 57 Y CB -0.505 37.897 38.460 -0.097 0.000 0.978 57 Y HN 0.104 nan 8.280 nan 0.000 0.513 58 L N -0.114 121.000 121.223 -0.182 0.000 2.046 58 L HA -0.205 4.132 4.340 -0.005 0.000 0.208 58 L C 2.578 179.363 176.870 -0.142 0.000 1.077 58 L CA 2.189 56.876 54.840 -0.255 0.000 0.747 58 L CB -1.209 40.512 42.059 -0.563 0.000 0.896 58 L HN 0.297 nan 8.230 nan 0.000 0.432 59 S N -0.889 114.718 115.700 -0.155 0.000 2.359 59 S HA -0.286 4.181 4.470 -0.005 0.000 0.224 59 S C 2.016 176.613 174.600 -0.005 0.000 1.035 59 S CA 1.809 59.956 58.200 -0.088 0.000 1.018 59 S CB -0.754 62.355 63.200 -0.152 0.000 0.876 59 S HN 0.525 nan 8.310 nan 0.000 0.448 60 M N 0.494 120.034 119.600 -0.100 0.000 2.117 60 M HA 0.018 4.495 4.480 -0.005 0.000 0.262 60 M C 2.336 178.646 176.300 0.017 0.000 1.065 60 M CA 1.249 56.507 55.300 -0.071 0.000 1.114 60 M CB -0.635 31.781 32.600 -0.307 0.000 1.361 60 M HN 0.384 nan 8.290 nan 0.000 0.408 61 L N 0.898 122.127 121.223 0.009 0.000 2.042 61 L HA -0.147 4.189 4.340 -0.005 0.000 0.210 61 L C 1.789 178.695 176.870 0.060 0.000 1.076 61 L CA 1.866 56.749 54.840 0.071 0.000 0.749 61 L CB -0.460 41.645 42.059 0.075 0.000 0.893 61 L HN 0.276 nan 8.230 nan 0.000 0.432 62 L N -0.632 120.628 121.223 0.062 0.000 2.612 62 L HA 0.256 4.593 4.340 -0.005 0.000 0.230 62 L C 1.367 178.287 176.870 0.083 0.000 1.140 62 L CA 0.510 55.401 54.840 0.085 0.000 0.896 62 L CB -0.642 41.495 42.059 0.130 0.000 1.065 62 L HN 0.572 nan 8.230 nan 0.000 0.447 63 G N -1.531 107.296 108.800 0.045 0.000 2.144 63 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.218 63 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.218 63 G C -0.088 174.679 174.900 -0.223 0.000 0.988 63 G CA -0.478 44.572 45.100 -0.082 0.000 0.659 63 G HN 0.234 nan 8.290 nan 0.000 0.522 64 Y N -0.439 119.838 120.300 -0.037 0.000 2.458 64 Y HA 0.492 5.038 4.550 -0.006 0.000 0.322 64 Y C 1.629 177.410 175.900 -0.199 0.000 1.259 64 Y CA 0.370 58.422 58.100 -0.079 0.000 1.302 64 Y CB 1.446 39.852 38.460 -0.088 0.000 1.314 64 Y HN 0.958 nan 8.280 nan 0.000 0.509 65 G N 0.829 109.492 108.800 -0.229 0.000 2.179 65 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.257 65 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.257 65 G C -0.945 173.529 174.900 -0.709 0.000 1.010 65 G CA 0.210 44.687 45.100 -1.038 0.000 0.736 65 G HN 0.474 nan 8.290 nan 0.000 0.513 66 L N 0.407 121.503 121.223 -0.211 0.000 2.381 66 L HA 0.912 5.249 4.340 -0.005 0.000 0.274 66 L C -0.116 176.802 176.870 0.079 0.000 0.988 66 L CA -0.057 54.673 54.840 -0.182 0.000 0.824 66 L CB 2.387 44.210 42.059 -0.392 0.000 1.263 66 L HN 0.221 nan 8.230 nan 0.000 0.410 67 T N 4.878 119.515 114.554 0.139 0.000 2.906 67 T HA 0.640 4.987 4.350 -0.005 0.000 0.295 67 T C -0.868 173.836 174.700 0.007 0.000 1.075 67 T CA -0.725 61.439 62.100 0.107 0.000 1.005 67 T CB 0.956 69.914 68.868 0.150 0.000 1.136 67 T HN 0.503 nan 8.240 nan 0.000 0.498 68 M N 3.408 122.996 119.600 -0.020 0.000 2.209 68 M HA 0.490 4.967 4.480 -0.005 0.000 0.355 68 M C -0.807 175.477 176.300 -0.027 0.000 1.171 68 M CA -0.718 54.554 55.300 -0.047 0.000 1.069 68 M CB 0.988 33.549 32.600 -0.065 0.000 1.622 68 M HN 0.291 nan 8.290 nan 0.000 0.459 69 V N 5.946 125.851 119.914 -0.016 0.000 2.487 69 V HA 0.450 4.567 4.120 -0.005 0.000 0.298 69 V C -2.213 173.876 176.094 -0.008 0.000 1.028 69 V CA -1.527 60.799 62.300 0.042 0.000 0.860 69 V CB 2.102 34.021 31.823 0.160 0.000 0.991 69 V HN 0.630 nan 8.190 nan 0.000 0.427 70 P HA 0.460 nan 4.420 nan 0.000 0.282 70 P C -1.166 176.156 177.300 0.036 0.000 1.274 70 P CA 0.021 63.078 63.100 -0.073 0.000 0.770 70 P CB 0.500 32.177 31.700 -0.039 0.000 0.867 71 F N -1.597 118.242 119.950 -0.185 0.000 2.703 71 F HA 0.615 5.138 4.527 -0.006 0.000 0.308 71 F C 0.574 176.193 175.800 -0.301 0.000 1.126 71 F CA -0.620 57.221 58.000 -0.266 0.000 0.959 71 F CB 0.443 39.192 39.000 -0.417 0.000 1.297 71 F HN 0.516 nan 8.300 nan 0.000 0.441 72 G N 0.516 109.329 108.800 0.022 0.000 2.225 72 G HA2 0.228 4.185 3.960 -0.005 0.000 0.267 72 G HA3 0.228 4.185 3.960 -0.005 0.000 0.267 72 G C 1.235 176.149 174.900 0.024 0.000 1.024 72 G CA 1.039 46.231 45.100 0.152 0.000 0.784 72 G HN 2.824 nan 8.290 nan 0.000 0.507 73 G N -1.305 107.483 108.800 -0.021 0.000 2.159 73 G HA2 0.007 3.964 3.960 -0.005 0.000 0.256 73 G HA3 0.007 3.964 3.960 -0.005 0.000 0.256 73 G C 0.143 174.989 174.900 -0.089 0.000 0.977 73 G CA 1.429 46.508 45.100 -0.035 0.000 0.652 73 G HN 2.103 nan 8.290 nan 0.000 0.531 74 E N -1.022 119.071 120.200 -0.178 0.000 2.446 74 E HA 0.676 5.023 4.350 -0.005 0.000 0.276 74 E C -0.920 175.505 176.600 -0.291 0.000 0.969 74 E CA -1.240 55.036 56.400 -0.207 0.000 0.800 74 E CB 0.942 30.522 29.700 -0.200 0.000 1.341 74 E HN -0.028 nan 8.360 nan 0.000 0.460 75 Q N 1.425 121.089 119.800 -0.227 0.000 2.296 75 Q HA 0.342 4.679 4.340 -0.005 0.000 0.257 75 Q C -1.168 174.672 176.000 -0.266 0.000 0.942 75 Q CA -0.246 55.425 55.803 -0.219 0.000 0.939 75 Q CB 1.028 29.685 28.738 -0.135 0.000 1.198 75 Q HN 0.442 nan 8.270 nan 0.000 0.429 76 N N 3.674 122.176 118.700 -0.330 0.000 2.392 76 N HA 0.368 5.105 4.740 -0.005 0.000 0.283 76 N C -2.625 172.796 175.510 -0.147 0.000 1.003 76 N CA -1.487 51.372 53.050 -0.319 0.000 0.892 76 N CB 1.648 39.756 38.487 -0.632 0.000 1.193 76 N HN 0.208 nan 8.380 nan 0.000 0.487 77 P HA 0.199 nan 4.420 nan 0.000 0.281 77 P C -0.875 176.361 177.300 -0.107 0.000 1.286 77 P CA 0.016 63.037 63.100 -0.132 0.000 0.772 77 P CB 0.739 32.347 31.700 -0.153 0.000 0.862 78 I N 4.857 125.375 120.570 -0.087 0.000 2.410 78 I HA 0.206 4.373 4.170 -0.005 0.000 0.286 78 I C -0.093 176.024 176.117 0.001 0.000 1.009 78 I CA -1.072 60.242 61.300 0.023 0.000 1.111 78 I CB 1.090 39.159 38.000 0.115 0.000 1.262 78 I HN 0.281 nan 8.210 nan 0.000 0.443 79 Y N 6.144 126.500 120.300 0.093 0.000 2.624 79 Y HA 0.035 4.583 4.550 -0.004 0.000 0.354 79 Y C 1.286 177.227 175.900 0.069 0.000 1.051 79 Y CA -0.152 57.936 58.100 -0.019 0.000 1.377 79 Y CB 0.375 38.767 38.460 -0.113 0.000 1.168 79 Y HN 0.626 nan 8.280 nan 0.000 0.525 80 W N 1.117 122.522 121.300 0.175 0.000 2.770 80 W HA 0.130 4.787 4.660 -0.004 0.000 0.256 80 W C 1.067 177.676 176.519 0.150 0.000 1.291 80 W CA 0.763 58.235 57.345 0.212 0.000 1.396 80 W CB -0.816 28.686 29.460 0.071 0.000 1.114 80 W HN 0.556 nan 8.180 nan 0.000 0.637 81 A N 2.211 124.717 122.820 -0.524 0.000 2.019 81 A HA -0.178 4.139 4.320 -0.005 0.000 0.219 81 A C 2.189 179.498 177.584 -0.458 0.000 1.164 81 A CA 1.450 53.144 52.037 -0.571 0.000 0.644 81 A CB -0.749 17.875 19.000 -0.627 0.000 0.805 81 A HN 0.315 nan 8.150 nan 0.000 0.449 82 R N -1.559 118.563 120.500 -0.631 0.000 2.105 82 R HA -0.204 4.133 4.340 -0.005 0.000 0.239 82 R C 1.823 177.289 176.300 -1.389 0.000 1.135 82 R CA 1.948 57.280 56.100 -1.280 0.000 0.967 82 R CB -0.564 28.683 30.300 -1.755 0.000 0.861 82 R HN 0.734 nan 8.270 nan 0.000 0.442 83 Y N 0.139 120.106 120.300 -0.556 0.000 2.373 83 Y HA -0.038 4.510 4.550 -0.004 0.000 0.293 83 Y C 2.506 178.350 175.900 -0.094 0.000 1.129 83 Y CA 0.733 58.709 58.100 -0.206 0.000 1.226 83 Y CB -0.297 38.167 38.460 0.006 0.000 1.000 83 Y HN 0.103 nan 8.280 nan 0.000 0.549 84 A N -0.027 122.832 122.820 0.065 0.000 1.930 84 A HA -0.192 4.125 4.320 -0.005 0.000 0.217 84 A C 1.994 179.670 177.584 0.152 0.000 1.175 84 A CA 1.782 53.906 52.037 0.145 0.000 0.627 84 A CB -0.627 18.482 19.000 0.182 0.000 0.815 84 A HN 0.429 nan 8.150 nan 0.000 0.443 85 D N -0.843 119.531 120.400 -0.043 0.000 2.077 85 D HA -0.186 4.451 4.640 -0.005 0.000 0.196 85 D C 1.742 178.131 176.300 0.147 0.000 0.986 85 D CA 1.336 55.346 54.000 0.018 0.000 0.829 85 D CB -0.369 40.309 40.800 -0.203 0.000 0.983 85 D HN 0.520 nan 8.370 nan 0.000 0.453 86 W N 1.062 122.307 121.300 -0.092 0.000 2.374 86 W HA 0.017 4.673 4.660 -0.007 0.000 0.288 86 W C 2.522 178.942 176.519 -0.164 0.000 1.218 86 W CA -0.072 57.164 57.345 -0.181 0.000 1.245 86 W CB -1.276 27.997 29.460 -0.313 0.000 1.126 86 W HN 0.111 nan 8.180 nan 0.000 0.545 87 L N -1.096 120.144 121.223 0.027 0.000 2.089 87 L HA -0.273 4.063 4.340 -0.005 0.000 0.213 87 L C 2.196 178.837 176.870 -0.382 0.000 1.079 87 L CA 1.653 56.334 54.840 -0.265 0.000 0.758 87 L CB -0.625 41.105 42.059 -0.549 0.000 0.891 87 L HN -0.113 nan 8.230 nan 0.000 0.433 88 F N -1.839 118.167 119.950 0.093 0.000 2.437 88 F HA -0.046 4.477 4.527 -0.006 0.000 0.288 88 F C 2.706 178.555 175.800 0.082 0.000 1.085 88 F CA 1.025 59.074 58.000 0.082 0.000 1.430 88 F CB -0.968 38.077 39.000 0.075 0.000 1.120 88 F HN 0.038 nan 8.300 nan 0.000 0.556 89 T N -2.549 112.158 114.554 0.255 0.000 2.857 89 T HA -0.139 4.208 4.350 -0.005 0.000 0.266 89 T C 2.046 176.799 174.700 0.089 0.000 1.048 89 T CA 1.614 63.818 62.100 0.174 0.000 1.139 89 T CB -1.162 67.814 68.868 0.181 0.000 0.874 89 T HN 0.336 nan 8.240 nan 0.000 0.455 90 T N 0.723 115.286 114.554 0.015 0.000 2.737 90 T HA 0.015 4.362 4.350 -0.005 0.000 0.265 90 T C -0.391 174.413 174.700 0.174 0.000 1.038 90 T CA 0.913 62.994 62.100 -0.031 0.000 1.144 90 T CB -1.686 66.948 68.868 -0.390 0.000 0.866 90 T HN 0.339 nan 8.240 nan 0.000 0.434 91 P HA 0.105 nan 4.420 nan 0.000 0.219 91 P C 1.746 179.141 177.300 0.158 0.000 1.150 91 P CA 0.653 63.848 63.100 0.159 0.000 0.814 91 P CB -0.302 31.473 31.700 0.126 0.000 0.787 92 L N -1.184 120.128 121.223 0.149 0.000 2.046 92 L HA -0.157 4.179 4.340 -0.005 0.000 0.208 92 L C 2.665 179.607 176.870 0.120 0.000 1.077 92 L CA 1.295 56.216 54.840 0.135 0.000 0.747 92 L CB -0.994 41.147 42.059 0.137 0.000 0.896 92 L HN -0.086 nan 8.230 nan 0.000 0.432 93 L N -0.666 120.606 121.223 0.081 0.000 2.046 93 L HA -0.247 4.090 4.340 -0.005 0.000 0.208 93 L C 2.505 179.438 176.870 0.106 0.000 1.077 93 L CA 1.224 56.043 54.840 -0.035 0.000 0.747 93 L CB -0.452 41.524 42.059 -0.138 0.000 0.896 93 L HN 0.266 nan 8.230 nan 0.000 0.432 94 L N -0.695 120.622 121.223 0.156 0.000 2.046 94 L HA -0.249 4.088 4.340 -0.005 0.000 0.208 94 L C 2.535 179.564 176.870 0.264 0.000 1.077 94 L CA 1.186 56.127 54.840 0.169 0.000 0.747 94 L CB -0.489 41.660 42.059 0.150 0.000 0.896 94 L HN 0.269 nan 8.230 nan 0.000 0.432 95 L N -0.490 120.859 121.223 0.211 0.000 2.046 95 L HA -0.251 4.086 4.340 -0.005 0.000 0.208 95 L C 2.311 179.302 176.870 0.202 0.000 1.077 95 L CA 1.155 56.103 54.840 0.179 0.000 0.747 95 L CB -0.547 41.583 42.059 0.117 0.000 0.896 95 L HN 0.258 nan 8.230 nan 0.000 0.432 96 D N -0.014 120.541 120.400 0.258 0.000 2.116 96 D HA -0.189 4.448 4.640 -0.005 0.000 0.193 96 D C 2.339 178.922 176.300 0.472 0.000 0.998 96 D CA 1.337 55.576 54.000 0.397 0.000 0.836 96 D CB -0.147 40.962 40.800 0.515 0.000 0.951 96 D HN 0.240 nan 8.370 nan 0.000 0.449 97 L N 0.327 121.837 121.223 0.479 0.000 2.046 97 L HA -0.137 4.200 4.340 -0.005 0.000 0.208 97 L C 2.541 179.691 176.870 0.467 0.000 1.077 97 L CA 1.105 56.278 54.840 0.555 0.000 0.747 97 L CB -0.399 42.018 42.059 0.596 0.000 0.896 97 L HN -0.025 nan 8.230 nan 0.000 0.432 98 A N 0.089 123.154 122.820 0.409 0.000 1.933 98 A HA -0.141 4.175 4.320 -0.005 0.000 0.218 98 A C 2.244 179.812 177.584 -0.026 0.000 1.175 98 A CA 1.332 53.399 52.037 0.050 0.000 0.628 98 A CB -0.614 18.446 19.000 0.099 0.000 0.814 98 A HN 0.360 nan 8.150 nan 0.000 0.444 99 L N -0.793 120.483 121.223 0.089 0.000 2.156 99 L HA -0.107 4.230 4.340 -0.005 0.000 0.208 99 L C 2.493 179.486 176.870 0.206 0.000 1.095 99 L CA 0.642 55.514 54.840 0.053 0.000 0.770 99 L CB -0.435 41.540 42.059 -0.140 0.000 0.914 99 L HN 0.367 nan 8.230 nan 0.000 0.439 100 L N -0.232 121.183 121.223 0.320 0.000 2.083 100 L HA -0.173 4.164 4.340 -0.005 0.000 0.209 100 L C 2.139 179.023 176.870 0.024 0.000 1.083 100 L CA 1.267 56.239 54.840 0.221 0.000 0.752 100 L CB -0.247 41.927 42.059 0.192 0.000 0.899 100 L HN 0.286 nan 8.230 nan 0.000 0.433 101 V N -4.788 115.057 119.914 -0.115 0.000 3.621 101 V HA 0.165 4.281 4.120 -0.005 0.000 0.285 101 V C 0.463 176.413 176.094 -0.240 0.000 1.346 101 V CA 0.172 62.306 62.300 -0.278 0.000 1.104 101 V CB -0.115 31.364 31.823 -0.573 0.000 0.913 101 V HN 0.490 nan 8.190 nan 0.000 0.432 102 D N 1.104 121.407 120.400 -0.162 0.000 2.697 102 D HA -0.177 4.460 4.640 -0.005 0.000 0.238 102 D C 0.441 176.611 176.300 -0.216 0.000 1.152 102 D CA 0.874 54.787 54.000 -0.146 0.000 0.666 102 D CB -1.066 39.675 40.800 -0.099 0.000 1.037 102 D HN 1.172 nan 8.370 nan 0.000 0.423 103 A N 1.140 123.762 122.820 -0.330 0.000 2.466 103 A HA 0.308 4.624 4.320 -0.005 0.000 0.238 103 A C 0.493 177.939 177.584 -0.231 0.000 1.074 103 A CA 0.070 51.852 52.037 -0.424 0.000 0.774 103 A CB 0.409 18.925 19.000 -0.808 0.000 1.015 103 A HN 0.346 nan 8.150 nan 0.000 0.498 104 D N 0.659 120.953 120.400 -0.176 0.000 2.423 104 D HA 0.042 4.679 4.640 -0.005 0.000 0.238 104 D C 1.231 177.498 176.300 -0.054 0.000 1.142 104 D CA 0.147 54.094 54.000 -0.088 0.000 0.884 104 D CB 0.669 41.438 40.800 -0.052 0.000 1.199 104 D HN 0.696 nan 8.370 nan 0.000 0.438 105 Q N 1.684 121.466 119.800 -0.030 0.000 2.077 105 Q HA -0.184 4.153 4.340 -0.005 0.000 0.206 105 Q C 1.881 177.894 176.000 0.022 0.000 0.989 105 Q CA 2.015 57.815 55.803 -0.004 0.000 0.853 105 Q CB -0.288 28.448 28.738 -0.002 0.000 0.907 105 Q HN 0.714 nan 8.270 nan 0.000 0.418 106 G N -0.348 108.467 108.800 0.024 0.000 2.422 106 G HA2 -0.301 3.656 3.960 -0.005 0.000 0.218 106 G HA3 -0.301 3.656 3.960 -0.005 0.000 0.218 106 G C 1.472 176.421 174.900 0.081 0.000 1.146 106 G CA 1.464 46.592 45.100 0.047 0.000 0.769 106 G HN 0.593 nan 8.290 nan 0.000 0.547 107 T N -0.187 114.414 114.554 0.077 0.000 2.821 107 T HA 0.016 4.363 4.350 -0.005 0.000 0.267 107 T C 2.383 177.200 174.700 0.197 0.000 1.046 107 T CA 1.023 63.209 62.100 0.142 0.000 1.139 107 T CB -0.249 68.680 68.868 0.101 0.000 0.871 107 T HN 0.262 nan 8.240 nan 0.000 0.454 108 I N 0.730 121.379 120.570 0.132 0.000 2.179 108 I HA -0.064 4.103 4.170 -0.005 0.000 0.242 108 I C 2.494 178.701 176.117 0.151 0.000 1.088 108 I CA 0.974 62.372 61.300 0.163 0.000 1.357 108 I CB -0.493 37.563 38.000 0.093 0.000 1.051 108 I HN 0.184 nan 8.210 nan 0.000 0.409 109 L N 1.257 122.546 121.223 0.111 0.000 2.042 109 L HA -0.202 4.134 4.340 -0.005 0.000 0.210 109 L C 2.550 179.489 176.870 0.116 0.000 1.076 109 L CA 2.218 57.116 54.840 0.096 0.000 0.749 109 L CB -0.728 41.372 42.059 0.068 0.000 0.893 109 L HN 0.210 nan 8.230 nan 0.000 0.432 110 A N -0.743 122.165 122.820 0.148 0.000 1.898 110 A HA -0.059 4.258 4.320 -0.005 0.000 0.216 110 A C 2.440 180.184 177.584 0.267 0.000 1.181 110 A CA 1.745 53.891 52.037 0.181 0.000 0.620 110 A CB -1.156 17.989 19.000 0.242 0.000 0.819 110 A HN 0.566 nan 8.150 nan 0.000 0.442 111 A N -0.556 122.445 122.820 0.301 0.000 1.877 111 A HA -0.004 4.313 4.320 -0.005 0.000 0.216 111 A C 2.224 179.934 177.584 0.210 0.000 1.186 111 A CA 1.815 54.024 52.037 0.287 0.000 0.620 111 A CB -0.975 18.162 19.000 0.230 0.000 0.822 111 A HN 0.397 nan 8.150 nan 0.000 0.443 112 V N 0.003 120.022 119.914 0.174 0.000 2.407 112 V HA -0.168 3.949 4.120 -0.005 0.000 0.248 112 V C 2.800 178.954 176.094 0.100 0.000 1.055 112 V CA 1.864 64.244 62.300 0.134 0.000 1.049 112 V CB -1.456 30.439 31.823 0.121 0.000 0.662 112 V HN 0.621 nan 8.190 nan 0.000 0.455 113 G N -0.195 108.660 108.800 0.091 0.000 2.446 113 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.217 113 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.217 113 G C 1.786 176.711 174.900 0.041 0.000 1.168 113 G CA 1.080 46.211 45.100 0.051 0.000 0.771 113 G HN 0.606 nan 8.290 nan 0.000 0.551 114 A N 0.599 123.460 122.820 0.068 0.000 1.940 114 A HA -0.109 4.208 4.320 -0.005 0.000 0.219 114 A C 2.125 179.762 177.584 0.088 0.000 1.176 114 A CA 2.136 54.213 52.037 0.067 0.000 0.631 114 A CB -0.529 18.593 19.000 0.203 0.000 0.814 114 A HN 0.365 nan 8.150 nan 0.000 0.446 115 D N -0.351 120.118 120.400 0.114 0.000 2.097 115 D HA -0.101 4.536 4.640 -0.005 0.000 0.195 115 D C 2.102 178.423 176.300 0.034 0.000 0.989 115 D CA 1.592 55.649 54.000 0.095 0.000 0.827 115 D CB -0.445 40.432 40.800 0.128 0.000 0.966 115 D HN 0.344 nan 8.370 nan 0.000 0.456 116 G N 0.986 109.800 108.800 0.023 0.000 2.440 116 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.218 116 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.218 116 G C 2.005 176.904 174.900 -0.003 0.000 1.154 116 G CA 0.637 45.732 45.100 -0.008 0.000 0.767 116 G HN 0.348 nan 8.290 nan 0.000 0.552 117 I N 0.327 120.901 120.570 0.006 0.000 2.163 117 I HA -0.217 3.950 4.170 -0.005 0.000 0.243 117 I C 2.795 178.920 176.117 0.014 0.000 1.085 117 I CA 1.464 62.769 61.300 0.009 0.000 1.347 117 I CB -0.200 37.799 38.000 -0.001 0.000 1.044 117 I HN 0.240 nan 8.210 nan 0.000 0.408 118 M N 0.641 120.247 119.600 0.010 0.000 2.080 118 M HA -0.242 4.234 4.480 -0.005 0.000 0.260 118 M C 2.234 178.542 176.300 0.013 0.000 1.068 118 M CA 2.047 57.342 55.300 -0.008 0.000 1.109 118 M CB 0.019 32.611 32.600 -0.014 0.000 1.342 118 M HN 0.095 nan 8.290 nan 0.000 0.405 119 I N 0.292 120.883 120.570 0.035 0.000 2.286 119 I HA -0.102 4.065 4.170 -0.005 0.000 0.245 119 I C 2.707 178.885 176.117 0.102 0.000 1.104 119 I CA 1.540 62.917 61.300 0.128 0.000 1.397 119 I CB -2.335 35.731 38.000 0.110 0.000 1.072 119 I HN 0.418 nan 8.210 nan 0.000 0.417 120 G N 1.063 109.872 108.800 0.015 0.000 2.421 120 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.216 120 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.216 120 G C 1.711 176.553 174.900 -0.097 0.000 1.171 120 G CA 1.803 46.873 45.100 -0.050 0.000 0.775 120 G HN 0.473 nan 8.290 nan 0.000 0.543 121 T N -1.034 113.506 114.554 -0.023 0.000 2.821 121 T HA 0.082 4.429 4.350 -0.005 0.000 0.267 121 T C 2.451 177.147 174.700 -0.006 0.000 1.046 121 T CA 1.549 63.669 62.100 0.033 0.000 1.139 121 T CB -0.621 68.394 68.868 0.246 0.000 0.871 121 T HN 0.257 nan 8.240 nan 0.000 0.454 122 G N 1.612 110.412 108.800 0.000 0.000 2.440 122 G HA2 -0.117 3.839 3.960 -0.005 0.000 0.218 122 G HA3 -0.117 3.839 3.960 -0.005 0.000 0.218 122 G C 1.450 176.305 174.900 -0.076 0.000 1.154 122 G CA 1.018 46.135 45.100 0.029 0.000 0.767 122 G HN 0.474 nan 8.290 nan 0.000 0.552 123 L N 0.777 121.792 121.223 -0.346 0.000 2.056 123 L HA 0.042 4.379 4.340 -0.005 0.000 0.207 123 L C 2.942 179.566 176.870 -0.410 0.000 1.078 123 L CA 1.343 55.758 54.840 -0.707 0.000 0.749 123 L CB -0.600 41.128 42.059 -0.551 0.000 0.901 123 L HN 0.081 nan 8.230 nan 0.000 0.433 124 V N 0.325 119.989 119.914 -0.417 0.000 2.287 124 V HA -0.265 3.851 4.120 -0.005 0.000 0.248 124 V C 2.650 178.446 176.094 -0.496 0.000 1.053 124 V CA 1.923 63.857 62.300 -0.611 0.000 1.027 124 V CB -1.761 29.383 31.823 -1.131 0.000 0.646 124 V HN 0.636 nan 8.190 nan 0.000 0.447 125 G N -0.377 108.277 108.800 -0.243 0.000 2.469 125 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.219 125 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.219 125 G C 1.721 176.775 174.900 0.256 0.000 1.150 125 G CA 1.090 46.291 45.100 0.168 0.000 0.763 125 G HN 0.652 nan 8.290 nan 0.000 0.561 126 A N 0.021 123.014 122.820 0.288 0.000 2.070 126 A HA 0.206 4.523 4.320 -0.005 0.000 0.220 126 A C 2.178 179.758 177.584 -0.006 0.000 1.159 126 A CA 1.020 53.183 52.037 0.210 0.000 0.656 126 A CB -0.192 18.922 19.000 0.191 0.000 0.800 126 A HN 0.389 nan 8.150 nan 0.000 0.453 127 L N -0.826 120.350 121.223 -0.079 0.000 2.693 127 L HA 0.111 4.447 4.340 -0.005 0.000 0.235 127 L C 0.181 177.003 176.870 -0.079 0.000 1.127 127 L CA -0.218 54.567 54.840 -0.092 0.000 0.914 127 L CB 0.115 42.079 42.059 -0.159 0.000 1.193 127 L HN 0.052 nan 8.230 nan 0.000 0.502 128 T N 0.318 114.823 114.554 -0.083 0.000 2.832 128 T HA 0.110 4.457 4.350 -0.005 0.000 0.296 128 T C 1.105 175.794 174.700 -0.018 0.000 0.968 128 T CA -0.057 62.034 62.100 -0.016 0.000 1.107 128 T CB 1.507 70.436 68.868 0.102 0.000 0.916 128 T HN 0.155 nan 8.240 nan 0.000 0.517 129 K N 1.542 121.971 120.400 0.049 0.000 2.314 129 K HA 0.129 4.446 4.320 -0.005 0.000 0.198 129 K C 0.346 176.986 176.600 0.067 0.000 1.045 129 K CA 0.280 56.610 56.287 0.071 0.000 0.988 129 K CB 0.442 32.980 32.500 0.063 0.000 0.783 129 K HN 0.309 nan 8.250 nan 0.000 0.484 130 V N 2.421 122.366 119.914 0.053 0.000 2.408 130 V HA -0.032 4.085 4.120 -0.005 0.000 0.267 130 V C 0.721 176.828 176.094 0.021 0.000 1.047 130 V CA -0.263 62.015 62.300 -0.037 0.000 0.937 130 V CB 0.520 32.159 31.823 -0.307 0.000 0.999 130 V HN 0.181 nan 8.190 nan 0.000 0.472 131 Y N 4.546 124.825 120.300 -0.036 0.000 2.114 131 Y HA -0.273 4.274 4.550 -0.006 0.000 0.282 131 Y C 2.700 178.626 175.900 0.042 0.000 1.165 131 Y CA 2.075 60.171 58.100 -0.007 0.000 1.148 131 Y CB -0.438 38.104 38.460 0.138 0.000 0.972 131 Y HN 0.763 nan 8.280 nan 0.000 0.504 132 S N -0.894 114.952 115.700 0.243 0.000 2.383 132 S HA -0.233 4.234 4.470 -0.005 0.000 0.229 132 S C 1.882 176.722 174.600 0.399 0.000 1.030 132 S CA 1.478 59.846 58.200 0.279 0.000 1.002 132 S CB -1.172 62.099 63.200 0.119 0.000 0.829 132 S HN 0.419 nan 8.310 nan 0.000 0.467 133 Y N 2.340 122.763 120.300 0.206 0.000 2.373 133 Y HA 0.190 4.737 4.550 -0.006 0.000 0.293 133 Y C 2.569 178.623 175.900 0.258 0.000 1.129 133 Y CA -0.102 58.108 58.100 0.184 0.000 1.226 133 Y CB -0.853 37.726 38.460 0.199 0.000 1.000 133 Y HN 0.264 nan 8.280 nan 0.000 0.549 134 R N -0.781 119.899 120.500 0.301 0.000 2.117 134 R HA -0.196 4.141 4.340 -0.005 0.000 0.243 134 R C 1.822 178.254 176.300 0.220 0.000 1.143 134 R CA 1.910 58.112 56.100 0.169 0.000 0.968 134 R CB -0.666 29.477 30.300 -0.262 0.000 0.863 134 R HN 0.255 nan 8.270 nan 0.000 0.444 135 F N -0.313 119.874 119.950 0.394 0.000 2.456 135 F HA -0.055 4.468 4.527 -0.006 0.000 0.298 135 F C 2.250 178.247 175.800 0.328 0.000 1.104 135 F CA 0.396 58.606 58.000 0.350 0.000 1.435 135 F CB -0.407 38.701 39.000 0.180 0.000 1.078 135 F HN -0.230 nan 8.300 nan 0.000 0.546 136 V N -1.024 119.090 119.914 0.334 0.000 2.295 136 V HA -0.303 3.814 4.120 -0.005 0.000 0.246 136 V C 2.048 178.121 176.094 -0.034 0.000 1.049 136 V CA 1.781 64.115 62.300 0.057 0.000 1.024 136 V CB -0.877 30.826 31.823 -0.200 0.000 0.648 136 V HN 0.397 nan 8.190 nan 0.000 0.447 137 W N -1.120 120.254 121.300 0.124 0.000 2.358 137 W HA -0.184 4.472 4.660 -0.006 0.000 0.303 137 W C 2.477 178.983 176.519 -0.021 0.000 1.208 137 W CA 1.177 58.541 57.345 0.032 0.000 1.274 137 W CB -0.655 28.819 29.460 0.023 0.000 1.138 137 W HN 0.364 nan 8.180 nan 0.000 0.515 138 W N 1.302 122.602 121.300 0.000 0.000 2.338 138 W HA -0.286 4.370 4.660 -0.007 0.000 0.304 138 W C 2.336 178.809 176.519 -0.077 0.000 1.212 138 W CA 3.053 60.244 57.345 -0.257 0.000 1.264 138 W CB -0.611 28.658 29.460 -0.318 0.000 1.142 138 W HN -0.129 nan 8.180 nan 0.000 0.512 139 A N 0.315 123.213 122.820 0.130 0.000 1.898 139 A HA -0.156 4.161 4.320 -0.005 0.000 0.216 139 A C 1.994 179.457 177.584 -0.202 0.000 1.181 139 A CA 1.887 53.855 52.037 -0.115 0.000 0.620 139 A CB -0.970 18.123 19.000 0.155 0.000 0.819 139 A HN 0.416 nan 8.150 nan 0.000 0.442 140 I N -0.751 119.751 120.570 -0.114 0.000 2.179 140 I HA -0.221 3.946 4.170 -0.005 0.000 0.242 140 I C 2.842 178.889 176.117 -0.117 0.000 1.088 140 I CA 1.539 62.778 61.300 -0.101 0.000 1.357 140 I CB -0.274 37.689 38.000 -0.061 0.000 1.051 140 I HN 0.410 nan 8.210 nan 0.000 0.409 141 S N -0.311 115.303 115.700 -0.144 0.000 2.368 141 S HA -0.239 4.228 4.470 -0.005 0.000 0.225 141 S C 2.191 176.637 174.600 -0.256 0.000 1.030 141 S CA 2.338 60.435 58.200 -0.171 0.000 0.999 141 S CB -0.381 62.695 63.200 -0.206 0.000 0.844 141 S HN 0.463 nan 8.310 nan 0.000 0.459 142 T N 0.945 115.221 114.554 -0.463 0.000 2.788 142 T HA 0.040 4.387 4.350 -0.005 0.000 0.268 142 T C 1.852 176.415 174.700 -0.228 0.000 1.044 142 T CA 1.556 63.383 62.100 -0.455 0.000 1.139 142 T CB -0.680 67.681 68.868 -0.845 0.000 0.867 142 T HN 0.502 nan 8.240 nan 0.000 0.454 143 A N 1.044 123.749 122.820 -0.190 0.000 1.908 143 A HA 0.156 4.473 4.320 -0.005 0.000 0.218 143 A C 2.692 180.268 177.584 -0.013 0.000 1.181 143 A CA 2.089 54.075 52.037 -0.084 0.000 0.627 143 A CB -1.267 17.686 19.000 -0.080 0.000 0.818 143 A HN 0.632 nan 8.150 nan 0.000 0.445 144 A N -0.970 121.834 122.820 -0.026 0.000 1.902 144 A HA -0.142 4.175 4.320 -0.005 0.000 0.217 144 A C 2.222 179.872 177.584 0.110 0.000 1.181 144 A CA 1.952 54.013 52.037 0.039 0.000 0.623 144 A CB -0.523 18.479 19.000 0.004 0.000 0.818 144 A HN 0.509 nan 8.150 nan 0.000 0.443 145 M N -0.216 119.411 119.600 0.045 0.000 2.080 145 M HA -0.110 4.367 4.480 -0.005 0.000 0.260 145 M C 2.005 178.367 176.300 0.103 0.000 1.068 145 M CA 1.728 57.081 55.300 0.089 0.000 1.109 145 M CB -0.778 31.839 32.600 0.028 0.000 1.342 145 M HN 0.441 nan 8.290 nan 0.000 0.405 146 L N -1.131 120.134 121.223 0.070 0.000 2.141 146 L HA -0.240 4.097 4.340 -0.005 0.000 0.209 146 L C 2.505 179.455 176.870 0.134 0.000 1.094 146 L CA 1.165 56.055 54.840 0.083 0.000 0.763 146 L CB -1.042 41.050 42.059 0.054 0.000 0.908 146 L HN 0.293 nan 8.230 nan 0.000 0.437 147 Y N 0.960 121.285 120.300 0.041 0.000 2.128 147 Y HA -0.288 4.259 4.550 -0.005 0.000 0.284 147 Y C 2.351 178.311 175.900 0.100 0.000 1.154 147 Y CA 1.651 59.785 58.100 0.056 0.000 1.149 147 Y CB -0.208 38.261 38.460 0.014 0.000 0.976 147 Y HN 0.010 nan 8.280 nan 0.000 0.505 148 I N -0.198 120.396 120.570 0.041 0.000 2.179 148 I HA -0.344 3.823 4.170 -0.005 0.000 0.242 148 I C 2.353 178.360 176.117 -0.183 0.000 1.088 148 I CA 1.422 62.666 61.300 -0.093 0.000 1.357 148 I CB -0.474 37.558 38.000 0.053 0.000 1.051 148 I HN 0.269 nan 8.210 nan 0.000 0.409 149 L N -0.707 120.464 121.223 -0.087 0.000 2.083 149 L HA -0.249 4.088 4.340 -0.005 0.000 0.209 149 L C 2.674 179.533 176.870 -0.018 0.000 1.083 149 L CA 1.488 56.263 54.840 -0.107 0.000 0.752 149 L CB -0.807 41.215 42.059 -0.063 0.000 0.899 149 L HN 0.269 nan 8.230 nan 0.000 0.433 150 Y N 1.080 121.351 120.300 -0.049 0.000 2.145 150 Y HA -0.260 4.287 4.550 -0.005 0.000 0.286 150 Y C 2.578 178.537 175.900 0.098 0.000 1.145 150 Y CA 2.169 60.335 58.100 0.109 0.000 1.148 150 Y CB -0.085 38.410 38.460 0.057 0.000 0.981 150 Y HN 0.036 nan 8.280 nan 0.000 0.507 151 V N -1.516 118.428 119.914 0.051 0.000 2.515 151 V HA -0.230 3.887 4.120 -0.005 0.000 0.250 151 V C 2.105 178.146 176.094 -0.088 0.000 1.058 151 V CA 1.780 64.079 62.300 -0.001 0.000 1.064 151 V CB -1.053 30.664 31.823 -0.177 0.000 0.675 151 V HN 0.469 nan 8.190 nan 0.000 0.461 152 L N -1.167 119.870 121.223 -0.310 0.000 2.046 152 L HA -0.072 4.265 4.340 -0.005 0.000 0.208 152 L C 2.529 179.393 176.870 -0.009 0.000 1.077 152 L CA 2.405 57.024 54.840 -0.368 0.000 0.747 152 L CB -0.596 41.216 42.059 -0.411 0.000 0.896 152 L HN 0.388 nan 8.230 nan 0.000 0.432 153 F N -0.544 119.269 119.950 -0.228 0.000 2.163 153 F HA -0.192 4.332 4.527 -0.005 0.000 0.297 153 F C 1.985 177.518 175.800 -0.445 0.000 1.094 153 F CA 1.403 59.189 58.000 -0.358 0.000 1.290 153 F CB 0.069 38.745 39.000 -0.539 0.000 1.017 153 F HN -0.144 nan 8.300 nan 0.000 0.483 154 F N -0.503 119.320 119.950 -0.213 0.000 2.289 154 F HA 0.218 4.743 4.527 -0.004 0.000 0.280 154 F C 2.584 178.323 175.800 -0.102 0.000 1.045 154 F CA 1.137 58.980 58.000 -0.262 0.000 1.236 154 F CB -1.355 37.396 39.000 -0.415 0.000 1.116 154 F HN -0.113 nan 8.300 nan 0.000 0.550 155 G N -0.200 108.723 108.800 0.204 0.000 2.433 155 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.216 155 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.216 155 G C 1.524 176.541 174.900 0.194 0.000 1.186 155 G CA 0.708 45.934 45.100 0.210 0.000 0.779 155 G HN 0.168 nan 8.290 nan 0.000 0.543 156 F N 1.594 121.499 119.950 -0.074 0.000 2.186 156 F HA 0.021 4.546 4.527 -0.004 0.000 0.299 156 F C 3.068 178.626 175.800 -0.405 0.000 1.090 156 F CA 1.357 59.222 58.000 -0.224 0.000 1.307 156 F CB -0.926 38.001 39.000 -0.122 0.000 1.019 156 F HN 0.051 nan 8.300 nan 0.000 0.489 157 T N -1.136 113.427 114.554 0.016 0.000 2.777 157 T HA -0.155 4.192 4.350 -0.005 0.000 0.266 157 T C 2.321 176.950 174.700 -0.119 0.000 1.040 157 T CA 1.608 63.688 62.100 -0.033 0.000 1.141 157 T CB -0.433 68.364 68.868 -0.118 0.000 0.868 157 T HN 0.144 nan 8.240 nan 0.000 0.444 158 S N 0.994 116.643 115.700 -0.086 0.000 2.370 158 S HA -0.101 4.366 4.470 -0.005 0.000 0.226 158 S C 2.164 176.699 174.600 -0.108 0.000 1.033 158 S CA 0.953 59.111 58.200 -0.070 0.000 1.011 158 S CB -0.159 63.030 63.200 -0.019 0.000 0.852 158 S HN 0.354 nan 8.310 nan 0.000 0.457 159 K N 1.574 121.879 120.400 -0.158 0.000 2.057 159 K HA 0.069 4.386 4.320 -0.005 0.000 0.207 159 K C 2.305 178.766 176.600 -0.233 0.000 1.049 159 K CA 1.164 57.327 56.287 -0.207 0.000 0.931 159 K CB -0.724 31.597 32.500 -0.298 0.000 0.714 159 K HN 0.368 nan 8.250 nan 0.000 0.440 160 A N 1.854 124.484 122.820 -0.318 0.000 1.978 160 A HA -0.164 4.152 4.320 -0.005 0.000 0.220 160 A C 1.835 179.339 177.584 -0.133 0.000 1.170 160 A CA 1.349 53.216 52.037 -0.283 0.000 0.636 160 A CB -0.238 18.539 19.000 -0.372 0.000 0.810 160 A HN 0.231 nan 8.150 nan 0.000 0.448 161 E N 0.526 120.661 120.200 -0.108 0.000 2.333 161 E HA -0.119 4.228 4.350 -0.005 0.000 0.198 161 E C 2.051 178.615 176.600 -0.060 0.000 1.007 161 E CA 1.283 57.643 56.400 -0.067 0.000 0.845 161 E CB -0.367 29.297 29.700 -0.060 0.000 0.766 161 E HN 0.804 nan 8.360 nan 0.000 0.507 162 S N -0.727 114.929 115.700 -0.074 0.000 2.548 162 S HA 0.107 4.574 4.470 -0.005 0.000 0.215 162 S C 1.092 175.659 174.600 -0.054 0.000 0.976 162 S CA -0.176 57.987 58.200 -0.060 0.000 0.908 162 S CB 0.156 63.318 63.200 -0.065 0.000 0.781 162 S HN -0.062 nan 8.310 nan 0.000 0.519 163 M N 1.855 121.418 119.600 -0.061 0.000 2.267 163 M HA 0.421 4.897 4.480 -0.005 0.000 0.303 163 M C 0.621 176.903 176.300 -0.030 0.000 1.164 163 M CA -0.400 54.873 55.300 -0.046 0.000 1.060 163 M CB 0.045 32.612 32.600 -0.056 0.000 1.455 163 M HN 0.099 nan 8.290 nan 0.000 0.483 164 R N 0.904 121.393 120.500 -0.020 0.000 2.640 164 R HA -0.006 4.331 4.340 -0.005 0.000 0.270 164 R C -1.480 174.812 176.300 -0.014 0.000 1.024 164 R CA -1.021 55.071 56.100 -0.014 0.000 1.085 164 R CB -0.322 29.974 30.300 -0.008 0.000 0.963 164 R HN 0.345 nan 8.270 nan 0.000 0.426 165 P HA -0.263 nan 4.420 nan 0.000 0.217 165 P C 0.755 178.049 177.300 -0.010 0.000 1.148 165 P CA 1.544 64.637 63.100 -0.012 0.000 0.828 165 P CB 0.092 31.785 31.700 -0.013 0.000 0.783 166 E N -0.820 119.373 120.200 -0.012 0.000 2.110 166 E HA -0.131 4.216 4.350 -0.005 0.000 0.193 166 E C 1.696 178.286 176.600 -0.017 0.000 0.988 166 E CA 1.254 57.645 56.400 -0.015 0.000 0.804 166 E CB -1.185 28.506 29.700 -0.014 0.000 0.745 166 E HN 0.041 nan 8.360 nan 0.000 0.458 167 V N 1.635 121.541 119.914 -0.013 0.000 2.323 167 V HA -0.179 3.938 4.120 -0.005 0.000 0.244 167 V C 2.616 178.725 176.094 0.026 0.000 1.041 167 V CA 1.674 63.967 62.300 -0.012 0.000 1.025 167 V CB -0.646 31.168 31.823 -0.015 0.000 0.656 167 V HN 0.495 nan 8.190 nan 0.000 0.451 168 A N -0.298 122.536 122.820 0.024 0.000 1.908 168 A HA -0.222 4.095 4.320 -0.005 0.000 0.218 168 A C 2.483 180.124 177.584 0.094 0.000 1.181 168 A CA 2.387 54.465 52.037 0.068 0.000 0.627 168 A CB -0.682 18.331 19.000 0.022 0.000 0.818 168 A HN 0.505 nan 8.150 nan 0.000 0.445 169 S N -0.650 115.066 115.700 0.027 0.000 2.368 169 S HA -0.111 4.356 4.470 -0.005 0.000 0.224 169 S C 2.066 176.646 174.600 -0.033 0.000 1.029 169 S CA 1.714 59.910 58.200 -0.006 0.000 0.988 169 S CB -0.497 62.690 63.200 -0.021 0.000 0.838 169 S HN 0.704 nan 8.310 nan 0.000 0.462 170 T N 1.961 116.493 114.554 -0.035 0.000 2.746 170 T HA -0.069 4.278 4.350 -0.005 0.000 0.267 170 T C 1.457 176.100 174.700 -0.094 0.000 1.039 170 T CA 1.258 63.306 62.100 -0.087 0.000 1.142 170 T CB -0.463 68.340 68.868 -0.108 0.000 0.866 170 T HN 0.445 nan 8.240 nan 0.000 0.444 171 F N 2.277 122.156 119.950 -0.117 0.000 2.095 171 F HA -0.116 4.409 4.527 -0.003 0.000 0.298 171 F C 2.085 177.834 175.800 -0.085 0.000 1.104 171 F CA 1.367 59.314 58.000 -0.089 0.000 1.232 171 F CB -0.251 38.723 39.000 -0.044 0.000 0.987 171 F HN -0.003 nan 8.300 nan 0.000 0.475 172 K N -0.077 120.164 120.400 -0.265 0.000 2.097 172 K HA -0.111 4.206 4.320 -0.005 0.000 0.206 172 K C 2.040 178.439 176.600 -0.334 0.000 1.049 172 K CA 1.484 57.556 56.287 -0.358 0.000 0.933 172 K CB -0.475 31.954 32.500 -0.117 0.000 0.717 172 K HN 0.219 nan 8.250 nan 0.000 0.442 173 V N 1.864 121.631 119.914 -0.245 0.000 2.295 173 V HA -0.244 3.873 4.120 -0.005 0.000 0.246 173 V C 2.198 178.137 176.094 -0.258 0.000 1.049 173 V CA 1.655 63.833 62.300 -0.204 0.000 1.024 173 V CB -0.404 31.322 31.823 -0.162 0.000 0.648 173 V HN 0.267 nan 8.190 nan 0.000 0.447 174 L N -0.419 120.589 121.223 -0.359 0.000 2.093 174 L HA -0.142 4.195 4.340 -0.005 0.000 0.208 174 L C 2.730 179.421 176.870 -0.298 0.000 1.085 174 L CA 1.611 56.212 54.840 -0.399 0.000 0.755 174 L CB -0.630 41.076 42.059 -0.589 0.000 0.904 174 L HN 0.274 nan 8.230 nan 0.000 0.435 175 R N 0.512 120.686 120.500 -0.543 0.000 2.083 175 R HA -0.184 4.153 4.340 -0.005 0.000 0.237 175 R C 2.052 178.184 176.300 -0.281 0.000 1.137 175 R CA 1.918 57.698 56.100 -0.533 0.000 0.951 175 R CB -0.143 29.609 30.300 -0.913 0.000 0.851 175 R HN 0.368 nan 8.270 nan 0.000 0.434 176 N N 0.194 118.755 118.700 -0.232 0.000 2.120 176 N HA -0.123 4.614 4.740 -0.005 0.000 0.188 176 N C 1.808 177.274 175.510 -0.075 0.000 1.024 176 N CA 1.266 54.242 53.050 -0.122 0.000 0.852 176 N CB -0.392 38.035 38.487 -0.100 0.000 1.003 176 N HN 0.042 nan 8.380 nan 0.000 0.424 177 V N 0.948 120.828 119.914 -0.056 0.000 2.343 177 V HA -0.225 3.892 4.120 -0.005 0.000 0.247 177 V C 2.147 178.288 176.094 0.079 0.000 1.051 177 V CA 1.862 64.184 62.300 0.035 0.000 1.036 177 V CB -0.945 30.922 31.823 0.073 0.000 0.654 177 V HN 0.363 nan 8.190 nan 0.000 0.451 178 T N -0.146 114.415 114.554 0.012 0.000 2.708 178 T HA -0.170 4.177 4.350 -0.005 0.000 0.266 178 T C 1.944 176.514 174.700 -0.217 0.000 1.037 178 T CA 1.708 63.707 62.100 -0.168 0.000 1.146 178 T CB -0.256 68.367 68.868 -0.408 0.000 0.865 178 T HN 0.273 nan 8.240 nan 0.000 0.435 179 V N 1.158 120.964 119.914 -0.179 0.000 2.343 179 V HA -0.143 3.974 4.120 -0.005 0.000 0.247 179 V C 2.652 178.748 176.094 0.003 0.000 1.051 179 V CA 1.332 63.561 62.300 -0.118 0.000 1.036 179 V CB -0.641 31.096 31.823 -0.143 0.000 0.654 179 V HN 0.311 nan 8.190 nan 0.000 0.451 180 V N -0.349 119.577 119.914 0.019 0.000 2.307 180 V HA -0.223 3.894 4.120 -0.005 0.000 0.245 180 V C 2.231 178.406 176.094 0.135 0.000 1.045 180 V CA 1.938 64.270 62.300 0.054 0.000 1.024 180 V CB -0.455 31.388 31.823 0.033 0.000 0.651 180 V HN 0.426 nan 8.190 nan 0.000 0.449 181 L N -2.002 119.350 121.223 0.214 0.000 2.044 181 L HA -0.117 4.220 4.340 -0.005 0.000 0.205 181 L C 2.470 179.637 176.870 0.496 0.000 1.075 181 L CA 1.529 56.559 54.840 0.315 0.000 0.747 181 L CB -0.580 41.706 42.059 0.377 0.000 0.903 181 L HN 0.371 nan 8.230 nan 0.000 0.435 182 W N 0.579 121.978 121.300 0.164 0.000 2.363 182 W HA -0.174 4.482 4.660 -0.008 0.000 0.296 182 W C 3.080 179.703 176.519 0.173 0.000 1.212 182 W CA 1.357 58.781 57.345 0.131 0.000 1.260 182 W CB -1.141 28.283 29.460 -0.061 0.000 1.131 182 W HN 0.256 nan 8.180 nan 0.000 0.530 183 S N -0.312 115.583 115.700 0.325 0.000 2.474 183 S HA -0.020 4.447 4.470 -0.005 0.000 0.235 183 S C 1.865 176.586 174.600 0.201 0.000 0.997 183 S CA 1.066 59.387 58.200 0.203 0.000 0.949 183 S CB -0.602 62.666 63.200 0.112 0.000 0.766 183 S HN 0.110 nan 8.310 nan 0.000 0.517 184 A N 0.238 123.185 122.820 0.211 0.000 2.016 184 A HA 0.216 4.532 4.320 -0.005 0.000 0.217 184 A C 1.798 179.474 177.584 0.154 0.000 1.162 184 A CA 0.548 52.658 52.037 0.122 0.000 0.662 184 A CB -0.853 18.156 19.000 0.015 0.000 0.812 184 A HN 0.538 nan 8.150 nan 0.000 0.450 185 Y N 0.853 121.236 120.300 0.138 0.000 2.128 185 Y HA -0.141 4.409 4.550 -0.001 0.000 0.284 185 Y C -0.117 175.987 175.900 0.341 0.000 1.154 185 Y CA 2.265 60.499 58.100 0.223 0.000 1.149 185 Y CB -1.358 37.086 38.460 -0.026 0.000 0.976 185 Y HN 0.322 nan 8.280 nan 0.000 0.505 186 P HA -0.129 nan 4.420 nan 0.000 0.218 186 P C 1.719 179.456 177.300 0.730 0.000 1.149 186 P CA 1.531 64.956 63.100 0.541 0.000 0.817 186 P CB -0.049 31.792 31.700 0.236 0.000 0.785 187 V N -0.044 120.143 119.914 0.456 0.000 2.379 187 V HA -0.162 3.955 4.120 -0.005 0.000 0.245 187 V C 2.756 179.008 176.094 0.263 0.000 1.044 187 V CA 1.486 63.986 62.300 0.332 0.000 1.036 187 V CB -1.145 30.796 31.823 0.197 0.000 0.664 187 V HN -0.059 nan 8.190 nan 0.000 0.453 188 V N -1.156 118.876 119.914 0.197 0.000 2.343 188 V HA -0.304 3.813 4.120 -0.005 0.000 0.247 188 V C 2.010 178.244 176.094 0.234 0.000 1.051 188 V CA 2.426 64.743 62.300 0.028 0.000 1.036 188 V CB -0.744 30.864 31.823 -0.358 0.000 0.654 188 V HN 0.758 nan 8.190 nan 0.000 0.451 189 W N 0.112 121.611 121.300 0.332 0.000 2.355 189 W HA -0.208 4.448 4.660 -0.007 0.000 0.309 189 W C 2.267 178.947 176.519 0.268 0.000 1.206 189 W CA 1.664 59.275 57.345 0.444 0.000 1.284 189 W CB -0.180 29.668 29.460 0.647 0.000 1.145 189 W HN 0.197 nan 8.180 nan 0.000 0.502 190 L N 1.427 123.033 121.223 0.639 0.000 2.042 190 L HA -0.180 4.157 4.340 -0.005 0.000 0.210 190 L C 2.191 179.177 176.870 0.192 0.000 1.076 190 L CA 2.423 57.426 54.840 0.271 0.000 0.749 190 L CB -0.865 41.173 42.059 -0.035 0.000 0.893 190 L HN 0.314 nan 8.230 nan 0.000 0.432 191 I N -4.104 116.554 120.570 0.148 0.000 3.603 191 I HA 0.358 4.525 4.170 -0.005 0.000 0.297 191 I C 1.256 177.413 176.117 0.066 0.000 1.269 191 I CA 0.297 61.645 61.300 0.081 0.000 1.361 191 I CB -0.733 37.293 38.000 0.043 0.000 1.063 191 I HN 0.138 nan 8.210 nan 0.000 0.448 192 G N 0.825 109.662 108.800 0.061 0.000 2.695 192 G HA2 0.236 4.193 3.960 -0.005 0.000 0.213 192 G HA3 0.236 4.193 3.960 -0.005 0.000 0.213 192 G C 0.592 175.502 174.900 0.018 0.000 1.406 192 G CA 0.174 45.288 45.100 0.023 0.000 1.049 192 G HN 0.141 nan 8.290 nan 0.000 0.573 193 S N -0.143 115.567 115.700 0.018 0.000 2.419 193 S HA -0.101 4.366 4.470 -0.005 0.000 0.235 193 S C 2.036 176.630 174.600 -0.010 0.000 1.019 193 S CA 1.834 60.053 58.200 0.031 0.000 0.982 193 S CB -0.161 63.079 63.200 0.067 0.000 0.789 193 S HN 0.597 nan 8.310 nan 0.000 0.490 194 E N 0.514 120.556 120.200 -0.263 0.000 2.299 194 E HA 0.185 4.532 4.350 -0.005 0.000 0.193 194 E C 1.640 177.720 176.600 -0.868 0.000 0.998 194 E CA 0.666 56.649 56.400 -0.695 0.000 0.851 194 E CB -0.145 28.643 29.700 -1.520 0.000 0.795 194 E HN 0.470 nan 8.360 nan 0.000 0.492 195 G N -0.016 108.530 108.800 -0.425 0.000 3.110 195 G HA2 0.354 4.311 3.960 -0.005 0.000 0.207 195 G HA3 0.354 4.311 3.960 -0.005 0.000 0.207 195 G C 1.098 176.248 174.900 0.418 0.000 1.841 195 G CA 0.098 45.185 45.100 -0.021 0.000 0.751 195 G HN 0.191 nan 8.290 nan 0.000 0.771 196 A N -0.710 122.350 122.820 0.400 0.000 2.119 196 A HA 0.404 4.720 4.320 -0.005 0.000 0.217 196 A C 1.997 179.739 177.584 0.263 0.000 1.153 196 A CA 1.670 53.907 52.037 0.333 0.000 0.692 196 A CB -0.803 18.277 19.000 0.135 0.000 0.799 196 A HN 2.185 nan 8.150 nan 0.000 0.458 197 G N -0.885 108.034 108.800 0.198 0.000 2.176 197 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.252 197 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.252 197 G C 0.675 175.626 174.900 0.085 0.000 1.024 197 G CA 0.634 45.814 45.100 0.134 0.000 0.755 197 G HN 0.471 nan 8.290 nan 0.000 0.507 198 I N -0.710 119.902 120.570 0.070 0.000 2.339 198 I HA 0.029 4.196 4.170 -0.005 0.000 0.245 198 I C 1.399 177.531 176.117 0.025 0.000 1.096 198 I CA 0.627 61.952 61.300 0.041 0.000 1.408 198 I CB -0.109 37.909 38.000 0.030 0.000 1.092 198 I HN 0.068 nan 8.210 nan 0.000 0.423 199 V N 4.037 123.962 119.914 0.018 0.000 2.432 199 V HA 0.171 4.288 4.120 -0.005 0.000 0.271 199 V C -1.985 174.116 176.094 0.012 0.000 1.046 199 V CA -1.483 60.818 62.300 0.001 0.000 0.945 199 V CB 0.351 32.157 31.823 -0.027 0.000 0.992 199 V HN 0.085 nan 8.190 nan 0.000 0.471 200 P HA 0.065 nan 4.420 nan 0.000 0.272 200 P C 0.747 178.077 177.300 0.050 0.000 1.230 200 P CA -0.412 62.709 63.100 0.035 0.000 0.788 200 P CB 1.037 32.760 31.700 0.038 0.000 0.949 201 L N 2.350 123.619 121.223 0.077 0.000 2.127 201 L HA -0.212 4.125 4.340 -0.005 0.000 0.211 201 L C 2.071 179.032 176.870 0.151 0.000 1.089 201 L CA 2.092 57.007 54.840 0.126 0.000 0.757 201 L CB -1.411 40.739 42.059 0.151 0.000 0.899 201 L HN 0.434 nan 8.230 nan 0.000 0.434 202 N N 0.240 119.029 118.700 0.148 0.000 2.120 202 N HA -0.239 4.498 4.740 -0.005 0.000 0.188 202 N C 1.842 177.456 175.510 0.172 0.000 1.024 202 N CA 2.452 55.630 53.050 0.214 0.000 0.852 202 N CB -0.885 37.724 38.487 0.205 0.000 1.003 202 N HN 0.527 nan 8.380 nan 0.000 0.424 203 I N 0.896 121.501 120.570 0.058 0.000 2.286 203 I HA -0.134 4.033 4.170 -0.005 0.000 0.245 203 I C 2.683 178.716 176.117 -0.139 0.000 1.104 203 I CA 1.067 62.326 61.300 -0.069 0.000 1.397 203 I CB -0.385 37.580 38.000 -0.057 0.000 1.072 203 I HN 0.234 nan 8.210 nan 0.000 0.417 204 E N 1.096 121.247 120.200 -0.081 0.000 2.085 204 E HA -0.228 4.119 4.350 -0.005 0.000 0.194 204 E C 2.021 178.550 176.600 -0.117 0.000 0.994 204 E CA 2.074 58.380 56.400 -0.157 0.000 0.801 204 E CB 0.056 29.720 29.700 -0.061 0.000 0.743 204 E HN 0.386 nan 8.360 nan 0.000 0.453 205 T N 1.493 116.076 114.554 0.049 0.000 2.788 205 T HA -0.162 4.185 4.350 -0.005 0.000 0.268 205 T C 1.750 176.469 174.700 0.031 0.000 1.044 205 T CA 1.114 63.301 62.100 0.144 0.000 1.139 205 T CB -0.297 68.692 68.868 0.200 0.000 0.867 205 T HN 0.159 nan 8.240 nan 0.000 0.454 206 L N 1.198 122.245 121.223 -0.295 0.000 2.012 206 L HA -0.024 4.313 4.340 -0.005 0.000 0.210 206 L C 2.125 178.767 176.870 -0.379 0.000 1.073 206 L CA 1.678 56.083 54.840 -0.725 0.000 0.748 206 L CB -0.847 40.442 42.059 -1.283 0.000 0.891 206 L HN 0.245 nan 8.230 nan 0.000 0.431 207 L N -1.743 119.289 121.223 -0.318 0.000 2.017 207 L HA -0.215 4.122 4.340 -0.005 0.000 0.208 207 L C 2.487 179.250 176.870 -0.177 0.000 1.073 207 L CA 1.256 55.924 54.840 -0.286 0.000 0.745 207 L CB -0.756 41.084 42.059 -0.366 0.000 0.894 207 L HN 0.194 nan 8.230 nan 0.000 0.432 208 F N -0.491 119.425 119.950 -0.058 0.000 2.216 208 F HA -0.239 4.286 4.527 -0.002 0.000 0.300 208 F C 2.571 178.448 175.800 0.130 0.000 1.085 208 F CA 1.233 59.253 58.000 0.033 0.000 1.326 208 F CB -0.593 38.519 39.000 0.187 0.000 1.027 208 F HN 0.060 nan 8.300 nan 0.000 0.497 209 M N -0.444 119.333 119.600 0.294 0.000 2.086 209 M HA -0.193 4.284 4.480 -0.005 0.000 0.261 209 M C 2.087 178.446 176.300 0.099 0.000 1.067 209 M CA 1.729 57.164 55.300 0.226 0.000 1.116 209 M CB -0.333 32.362 32.600 0.159 0.000 1.348 209 M HN -0.002 nan 8.290 nan 0.000 0.407 210 V N 1.213 121.133 119.914 0.010 0.000 2.295 210 V HA -0.303 3.814 4.120 -0.005 0.000 0.246 210 V C 2.434 178.553 176.094 0.040 0.000 1.049 210 V CA 1.777 64.069 62.300 -0.013 0.000 1.024 210 V CB -0.759 31.014 31.823 -0.084 0.000 0.648 210 V HN 0.525 nan 8.190 nan 0.000 0.447 211 L N -0.325 120.918 121.223 0.033 0.000 2.017 211 L HA -0.192 4.145 4.340 -0.005 0.000 0.208 211 L C 2.432 179.439 176.870 0.228 0.000 1.073 211 L CA 1.726 56.599 54.840 0.055 0.000 0.745 211 L CB -0.784 41.129 42.059 -0.244 0.000 0.894 211 L HN 0.324 nan 8.230 nan 0.000 0.432 212 D N -0.304 120.280 120.400 0.307 0.000 2.097 212 D HA -0.155 4.482 4.640 -0.005 0.000 0.195 212 D C 2.324 178.758 176.300 0.223 0.000 0.989 212 D CA 1.207 55.419 54.000 0.353 0.000 0.827 212 D CB -0.284 40.794 40.800 0.463 0.000 0.966 212 D HN 0.065 nan 8.370 nan 0.000 0.456 213 V N 0.773 120.773 119.914 0.144 0.000 2.343 213 V HA -0.212 3.905 4.120 -0.005 0.000 0.247 213 V C 2.487 178.665 176.094 0.140 0.000 1.051 213 V CA 1.695 64.052 62.300 0.096 0.000 1.036 213 V CB -0.549 31.292 31.823 0.030 0.000 0.654 213 V HN 0.133 nan 8.190 nan 0.000 0.451 214 S N 0.478 116.263 115.700 0.142 0.000 2.368 214 S HA -0.168 4.299 4.470 -0.005 0.000 0.225 214 S C 2.121 176.861 174.600 0.234 0.000 1.030 214 S CA 1.468 59.767 58.200 0.164 0.000 0.999 214 S CB -0.478 62.803 63.200 0.134 0.000 0.844 214 S HN 0.659 nan 8.310 nan 0.000 0.459 215 A N 0.807 123.776 122.820 0.248 0.000 2.119 215 A HA 0.032 4.349 4.320 -0.005 0.000 0.217 215 A C 1.944 179.653 177.584 0.209 0.000 1.153 215 A CA 0.962 53.164 52.037 0.274 0.000 0.692 215 A CB -0.060 19.098 19.000 0.263 0.000 0.799 215 A HN 0.442 nan 8.150 nan 0.000 0.458 216 K N -1.515 119.022 120.400 0.228 0.000 2.309 216 K HA 0.180 4.497 4.320 -0.005 0.000 0.210 216 K C 1.680 178.509 176.600 0.383 0.000 1.114 216 K CA 0.803 57.232 56.287 0.238 0.000 0.912 216 K CB -0.036 32.588 32.500 0.207 0.000 1.198 216 K HN 0.145 nan 8.250 nan 0.000 0.471 217 V N 1.362 121.468 119.914 0.320 0.000 2.407 217 V HA -0.086 4.031 4.120 -0.005 0.000 0.245 217 V C 2.304 178.639 176.094 0.401 0.000 1.041 217 V CA 2.194 64.714 62.300 0.366 0.000 1.040 217 V CB -0.781 31.120 31.823 0.131 0.000 0.671 217 V HN 0.516 nan 8.190 nan 0.000 0.455 218 G N -0.407 108.564 108.800 0.285 0.000 2.433 218 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.216 218 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.216 218 G C 1.578 176.636 174.900 0.263 0.000 1.186 218 G CA 1.115 46.356 45.100 0.235 0.000 0.779 218 G HN 0.437 nan 8.290 nan 0.000 0.543 219 F N 2.405 122.436 119.950 0.136 0.000 2.065 219 F HA -0.079 4.444 4.527 -0.007 0.000 0.298 219 F C 2.622 178.453 175.800 0.052 0.000 1.112 219 F CA 2.067 60.122 58.000 0.092 0.000 1.212 219 F CB -0.559 38.516 39.000 0.125 0.000 0.975 219 F HN 0.124 nan 8.300 nan 0.000 0.476 220 G N 0.369 109.439 108.800 0.451 0.000 2.418 220 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.217 220 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.217 220 G C 1.786 176.591 174.900 -0.158 0.000 1.158 220 G CA 1.042 46.174 45.100 0.054 0.000 0.771 220 G HN 0.447 nan 8.290 nan 0.000 0.545 221 L N 0.022 121.361 121.223 0.193 0.000 2.046 221 L HA -0.047 4.290 4.340 -0.005 0.000 0.208 221 L C 2.855 179.737 176.870 0.021 0.000 1.077 221 L CA 0.786 55.740 54.840 0.190 0.000 0.747 221 L CB -0.319 41.900 42.059 0.267 0.000 0.896 221 L HN 0.212 nan 8.230 nan 0.000 0.432 222 I N -0.818 119.729 120.570 -0.038 0.000 2.179 222 I HA -0.313 3.854 4.170 -0.005 0.000 0.242 222 I C 2.457 178.449 176.117 -0.208 0.000 1.088 222 I CA 1.057 62.284 61.300 -0.121 0.000 1.357 222 I CB -0.276 37.620 38.000 -0.173 0.000 1.051 222 I HN 0.207 nan 8.210 nan 0.000 0.409 223 L N 0.763 121.798 121.223 -0.315 0.000 1.994 223 L HA -0.164 4.173 4.340 -0.005 0.000 0.208 223 L C 2.183 178.842 176.870 -0.352 0.000 1.071 223 L CA 1.938 56.553 54.840 -0.376 0.000 0.745 223 L CB -0.469 41.346 42.059 -0.407 0.000 0.892 223 L HN 0.141 nan 8.230 nan 0.000 0.431 224 L N -0.350 120.652 121.223 -0.368 0.000 2.478 224 L HA -0.037 4.300 4.340 -0.005 0.000 0.223 224 L C 2.378 179.162 176.870 -0.143 0.000 1.140 224 L CA 0.764 55.338 54.840 -0.442 0.000 0.842 224 L CB -0.477 41.177 42.059 -0.675 0.000 0.953 224 L HN 0.409 nan 8.230 nan 0.000 0.452 225 R N -0.930 119.534 120.500 -0.060 0.000 2.317 225 R HA 0.108 4.445 4.340 -0.005 0.000 0.208 225 R C 0.978 177.291 176.300 0.021 0.000 0.914 225 R CA -0.028 56.094 56.100 0.037 0.000 1.060 225 R CB 0.080 30.416 30.300 0.061 0.000 1.015 225 R HN 0.032 nan 8.270 nan 0.000 0.498 226 S N 0.401 116.077 115.700 -0.039 0.000 2.610 226 S HA 0.234 4.701 4.470 -0.005 0.000 0.273 226 S C 0.740 175.372 174.600 0.054 0.000 1.274 226 S CA -0.787 57.392 58.200 -0.034 0.000 1.023 226 S CB 1.313 64.445 63.200 -0.115 0.000 0.962 226 S HN 0.411 nan 8.310 nan 0.000 0.523 227 R N 2.194 122.727 120.500 0.056 0.000 2.236 227 R HA 0.056 4.393 4.340 -0.005 0.000 0.208 227 R C 2.191 178.574 176.300 0.139 0.000 1.036 227 R CA 0.935 57.113 56.100 0.129 0.000 1.001 227 R CB -0.418 29.895 30.300 0.023 0.000 0.896 227 R HN 0.697 nan 8.270 nan 0.000 0.464 228 A N 1.896 124.713 122.820 -0.005 0.000 2.024 228 A HA -0.144 4.173 4.320 -0.005 0.000 0.220 228 A C 2.094 179.570 177.584 -0.181 0.000 1.164 228 A CA 1.232 53.219 52.037 -0.084 0.000 0.643 228 A CB -0.624 18.288 19.000 -0.145 0.000 0.806 228 A HN 0.491 nan 8.150 nan 0.000 0.451 229 I N -5.122 115.278 120.570 -0.283 0.000 3.251 229 I HA 0.212 4.378 4.170 -0.005 0.000 0.277 229 I C -0.010 175.969 176.117 -0.230 0.000 1.268 229 I CA -0.141 60.834 61.300 -0.542 0.000 1.449 229 I CB -0.177 37.380 38.000 -0.739 0.000 1.083 229 I HN 0.039 nan 8.210 nan 0.000 0.464 230 F N 2.510 122.453 119.950 -0.011 0.000 2.396 230 F HA 0.614 5.138 4.527 -0.006 0.000 0.343 230 F C 1.374 177.207 175.800 0.055 0.000 1.104 230 F CA -0.306 57.724 58.000 0.049 0.000 1.161 230 F CB 1.051 40.067 39.000 0.027 0.000 1.146 230 F HN -0.064 nan 8.300 nan 0.000 0.522 231 G N 0.000 108.932 108.800 0.221 0.000 5.446 231 G HA2 0.000 3.957 3.960 -0.005 0.000 0.244 231 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 231 G CA 0.000 45.188 45.100 0.147 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925