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 3has_1_A DATA FIRST_RESID 6 DATA SEQUENCE GRPEWIWLAL GTALMGLGTL YFLVKGMGVS DPDAKKFYAI TTLVPAIAFT DATA SEQUENCE MYLSMLLGYG LTMVPFGGEQ NPIYWARYAD WLFTTPLLLL DLALLVDADQ DATA SEQUENCE GTILALVGAD GIMIGTGLVG ALTKVYSYRF VWWAISTAAM LYILYVAFFG 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 3.958 3.960 -0.003 0.000 0.244 6 G C 0.000 174.966 174.900 0.110 0.000 0.946 6 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 7 R N 1.569 122.167 120.500 0.163 0.000 2.491 7 R HA 0.263 4.601 4.340 -0.003 0.000 0.283 7 R C -1.239 175.249 176.300 0.313 0.000 1.072 7 R CA -1.355 54.868 56.100 0.206 0.000 1.048 7 R CB 1.394 31.812 30.300 0.197 0.000 0.983 7 R HN 0.116 nan 8.270 nan 0.000 0.450 8 P HA -0.233 nan 4.420 nan 0.000 0.219 8 P C 0.613 177.924 177.300 0.019 0.000 1.146 8 P CA 1.300 64.473 63.100 0.122 0.000 0.808 8 P CB 0.162 31.917 31.700 0.091 0.000 0.779 9 E N 0.462 120.740 120.200 0.131 0.000 2.478 9 E HA -0.155 4.193 4.350 -0.003 0.000 0.198 9 E C 1.950 178.578 176.600 0.048 0.000 1.046 9 E CA 0.441 56.934 56.400 0.153 0.000 0.870 9 E CB -1.319 28.525 29.700 0.240 0.000 0.818 9 E HN 0.534 nan 8.360 nan 0.000 0.527 10 W N 1.344 122.644 121.300 -0.000 0.000 2.342 10 W HA -0.208 4.456 4.660 0.006 0.000 0.297 10 W C 1.612 178.072 176.519 -0.098 0.000 1.213 10 W CA 0.662 57.990 57.345 -0.028 0.000 1.251 10 W CB -0.870 28.573 29.460 -0.028 0.000 1.136 10 W HN 0.060 nan 8.180 nan 0.000 0.526 11 I N 0.953 120.740 120.570 -1.306 0.000 2.264 11 I HA -0.210 3.958 4.170 -0.003 0.000 0.248 11 I C 2.117 177.765 176.117 -0.782 0.000 1.111 11 I CA 1.786 62.190 61.300 -1.493 0.000 1.382 11 I CB -0.699 36.252 38.000 -1.747 0.000 1.060 11 I HN 0.035 nan 8.210 nan 0.000 0.418 12 W N -0.273 120.900 121.300 -0.211 0.000 2.523 12 W HA 0.055 4.710 4.660 -0.007 0.000 0.278 12 W C 2.293 178.834 176.519 0.037 0.000 1.236 12 W CA 0.095 57.396 57.345 -0.072 0.000 1.306 12 W CB -0.397 29.042 29.460 -0.035 0.000 1.101 12 W HN 0.036 nan 8.180 nan 0.000 0.577 13 L N 0.374 121.746 121.223 0.249 0.000 2.046 13 L HA -0.186 4.152 4.340 -0.003 0.000 0.208 13 L C 2.714 179.728 176.870 0.240 0.000 1.077 13 L CA 1.331 56.349 54.840 0.297 0.000 0.747 13 L CB -1.244 40.917 42.059 0.171 0.000 0.896 13 L HN 0.010 nan 8.230 nan 0.000 0.432 14 A N 0.217 123.140 122.820 0.171 0.000 1.877 14 A HA -0.163 4.155 4.320 -0.003 0.000 0.216 14 A C 2.260 179.896 177.584 0.085 0.000 1.186 14 A CA 1.484 53.615 52.037 0.156 0.000 0.620 14 A CB -0.705 18.426 19.000 0.218 0.000 0.822 14 A HN 0.353 nan 8.150 nan 0.000 0.443 15 L N -0.826 120.425 121.223 0.046 0.000 2.093 15 L HA -0.082 4.256 4.340 -0.003 0.000 0.208 15 L C 2.817 179.693 176.870 0.009 0.000 1.085 15 L CA 0.922 55.792 54.840 0.049 0.000 0.755 15 L CB -0.712 41.413 42.059 0.110 0.000 0.904 15 L HN 0.500 nan 8.230 nan 0.000 0.435 16 G N -0.744 108.028 108.800 -0.047 0.000 2.418 16 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.217 16 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.217 16 G C 1.570 176.255 174.900 -0.359 0.000 1.158 16 G CA 1.264 46.116 45.100 -0.413 0.000 0.771 16 G HN 0.263 nan 8.290 nan 0.000 0.545 17 T N 1.742 116.242 114.554 -0.090 0.000 2.652 17 T HA -0.033 4.315 4.350 -0.003 0.000 0.267 17 T C 2.839 177.663 174.700 0.208 0.000 1.039 17 T CA 1.693 63.849 62.100 0.092 0.000 1.153 17 T CB -0.477 68.445 68.868 0.089 0.000 0.863 17 T HN 0.378 nan 8.240 nan 0.000 0.428 18 A N 1.274 124.166 122.820 0.120 0.000 1.865 18 A HA -0.052 4.266 4.320 -0.003 0.000 0.217 18 A C 2.344 179.951 177.584 0.039 0.000 1.191 18 A CA 1.442 53.536 52.037 0.095 0.000 0.623 18 A CB -0.957 18.078 19.000 0.058 0.000 0.826 18 A HN 0.482 nan 8.150 nan 0.000 0.444 19 L N -1.194 120.028 121.223 -0.002 0.000 2.056 19 L HA -0.188 4.150 4.340 -0.003 0.000 0.207 19 L C 2.838 179.680 176.870 -0.047 0.000 1.078 19 L CA 1.048 55.867 54.840 -0.035 0.000 0.749 19 L CB -0.485 41.548 42.059 -0.043 0.000 0.901 19 L HN 0.348 nan 8.230 nan 0.000 0.433 20 M N -0.425 119.164 119.600 -0.018 0.000 2.175 20 M HA -0.065 4.413 4.480 -0.003 0.000 0.264 20 M C 2.404 178.691 176.300 -0.022 0.000 1.063 20 M CA 1.713 57.027 55.300 0.023 0.000 1.119 20 M CB -1.697 30.972 32.600 0.115 0.000 1.377 20 M HN 0.293 nan 8.290 nan 0.000 0.415 21 G N 0.484 109.277 108.800 -0.011 0.000 2.433 21 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.216 21 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.216 21 G C 1.695 176.430 174.900 -0.276 0.000 1.186 21 G CA 0.534 45.393 45.100 -0.403 0.000 0.779 21 G HN 0.386 nan 8.290 nan 0.000 0.543 22 L N 0.767 121.899 121.223 -0.152 0.000 2.056 22 L HA 0.037 4.375 4.340 -0.003 0.000 0.207 22 L C 3.204 179.974 176.870 -0.167 0.000 1.078 22 L CA 0.933 55.697 54.840 -0.126 0.000 0.749 22 L CB -0.691 41.314 42.059 -0.090 0.000 0.901 22 L HN 0.336 nan 8.230 nan 0.000 0.433 23 G N -0.553 108.105 108.800 -0.237 0.000 2.446 23 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.217 23 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.217 23 G C 1.556 176.089 174.900 -0.612 0.000 1.168 23 G CA 1.394 46.200 45.100 -0.490 0.000 0.771 23 G HN 0.288 nan 8.290 nan 0.000 0.551 24 T N 1.041 115.409 114.554 -0.310 0.000 2.684 24 T HA -0.152 4.196 4.350 -0.003 0.000 0.267 24 T C 2.307 176.960 174.700 -0.078 0.000 1.036 24 T CA 1.258 63.273 62.100 -0.143 0.000 1.148 24 T CB -0.304 68.488 68.868 -0.128 0.000 0.863 24 T HN 0.165 nan 8.240 nan 0.000 0.436 25 L N -0.318 120.839 121.223 -0.109 0.000 2.012 25 L HA -0.145 4.193 4.340 -0.003 0.000 0.210 25 L C 2.374 179.274 176.870 0.050 0.000 1.073 25 L CA 1.632 56.449 54.840 -0.039 0.000 0.748 25 L CB -0.410 41.613 42.059 -0.060 0.000 0.891 25 L HN 0.259 nan 8.230 nan 0.000 0.431 26 Y N -0.529 119.721 120.300 -0.082 0.000 2.181 26 Y HA -0.294 4.256 4.550 -0.001 0.000 0.288 26 Y C 2.128 178.162 175.900 0.223 0.000 1.146 26 Y CA 1.674 59.785 58.100 0.019 0.000 1.164 26 Y CB -0.365 38.070 38.460 -0.042 0.000 0.982 26 Y HN 0.160 nan 8.280 nan 0.000 0.515 27 F N -0.712 119.272 119.950 0.057 0.000 2.186 27 F HA -0.159 4.365 4.527 -0.004 0.000 0.299 27 F C 2.245 178.085 175.800 0.066 0.000 1.090 27 F CA 0.849 58.894 58.000 0.076 0.000 1.307 27 F CB -1.517 37.581 39.000 0.162 0.000 1.019 27 F HN 0.184 nan 8.300 nan 0.000 0.489 28 L N -0.145 121.205 121.223 0.211 0.000 2.017 28 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 28 L C 2.293 179.162 176.870 -0.002 0.000 1.073 28 L CA 1.431 56.327 54.840 0.095 0.000 0.745 28 L CB -0.913 41.179 42.059 0.056 0.000 0.894 28 L HN -0.056 nan 8.230 nan 0.000 0.432 29 V N -0.095 119.805 119.914 -0.023 0.000 2.295 29 V HA -0.276 3.842 4.120 -0.003 0.000 0.246 29 V C 2.719 178.730 176.094 -0.138 0.000 1.049 29 V CA 1.826 64.088 62.300 -0.064 0.000 1.024 29 V CB -0.759 31.043 31.823 -0.035 0.000 0.648 29 V HN 0.412 nan 8.190 nan 0.000 0.447 30 K N 0.635 120.911 120.400 -0.206 0.000 2.057 30 K HA -0.088 4.230 4.320 -0.003 0.000 0.207 30 K C 2.241 178.507 176.600 -0.557 0.000 1.049 30 K CA 1.591 57.709 56.287 -0.281 0.000 0.931 30 K CB -1.206 31.174 32.500 -0.199 0.000 0.714 30 K HN 0.535 nan 8.250 nan 0.000 0.440 31 G N 1.029 109.443 108.800 -0.642 0.000 2.402 31 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.216 31 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.216 31 G C 1.567 176.211 174.900 -0.426 0.000 1.162 31 G CA 0.560 45.107 45.100 -0.921 0.000 0.777 31 G HN 0.194 nan 8.290 nan 0.000 0.539 32 M N 0.968 120.434 119.600 -0.224 0.000 2.476 32 M HA 0.061 4.539 4.480 -0.003 0.000 0.262 32 M C 2.635 178.859 176.300 -0.126 0.000 1.079 32 M CA 0.964 56.185 55.300 -0.130 0.000 1.104 32 M CB 0.017 32.574 32.600 -0.072 0.000 1.409 32 M HN 0.301 nan 8.290 nan 0.000 0.467 33 G N -0.264 108.438 108.800 -0.163 0.000 2.551 33 G HA2 0.032 3.990 3.960 -0.003 0.000 0.216 33 G HA3 0.032 3.990 3.960 -0.003 0.000 0.216 33 G C 0.552 175.395 174.900 -0.095 0.000 1.137 33 G CA -0.094 44.940 45.100 -0.111 0.000 0.798 33 G HN 0.283 nan 8.290 nan 0.000 0.536 34 V N 1.610 121.429 119.914 -0.157 0.000 2.649 34 V HA 0.410 4.528 4.120 -0.003 0.000 0.292 34 V C 1.317 177.398 176.094 -0.022 0.000 1.055 34 V CA 0.622 62.882 62.300 -0.067 0.000 1.023 34 V CB 1.775 33.522 31.823 -0.128 0.000 0.992 34 V HN 0.318 nan 8.190 nan 0.000 0.480 35 S N 2.605 118.333 115.700 0.047 0.000 2.506 35 S HA 0.109 4.577 4.470 -0.003 0.000 0.219 35 S C 0.616 175.252 174.600 0.061 0.000 1.031 35 S CA 0.180 58.404 58.200 0.040 0.000 0.911 35 S CB -0.233 62.989 63.200 0.036 0.000 0.812 35 S HN 0.866 nan 8.310 nan 0.000 0.497 36 D N 4.019 124.491 120.400 0.121 0.000 2.451 36 D HA 0.160 4.798 4.640 -0.003 0.000 0.254 36 D C -1.628 174.695 176.300 0.038 0.000 1.204 36 D CA -1.258 52.814 54.000 0.120 0.000 0.896 36 D CB 0.988 41.943 40.800 0.257 0.000 1.136 36 D HN 0.036 nan 8.370 nan 0.000 0.499 37 P HA -0.113 nan 4.420 nan 0.000 0.216 37 P C 0.635 177.933 177.300 -0.004 0.000 1.153 37 P CA 0.787 63.893 63.100 0.009 0.000 0.848 37 P CB 0.237 31.944 31.700 0.010 0.000 0.787 38 D N -0.557 119.848 120.400 0.008 0.000 2.097 38 D HA -0.131 4.507 4.640 -0.003 0.000 0.195 38 D C 2.062 178.394 176.300 0.052 0.000 0.989 38 D CA 1.682 55.694 54.000 0.020 0.000 0.827 38 D CB -0.960 39.884 40.800 0.074 0.000 0.966 38 D HN 0.027 nan 8.370 nan 0.000 0.456 39 A N 0.838 123.611 122.820 -0.079 0.000 1.933 39 A HA -0.203 4.115 4.320 -0.003 0.000 0.218 39 A C 2.019 179.663 177.584 0.100 0.000 1.175 39 A CA 1.370 53.301 52.037 -0.176 0.000 0.628 39 A CB -0.373 18.108 19.000 -0.865 0.000 0.814 39 A HN 0.128 nan 8.150 nan 0.000 0.444 40 K N -0.485 119.943 120.400 0.047 0.000 2.147 40 K HA -0.158 4.160 4.320 -0.003 0.000 0.205 40 K C 2.141 178.785 176.600 0.072 0.000 1.049 40 K CA 1.554 57.887 56.287 0.077 0.000 0.936 40 K CB -0.126 32.381 32.500 0.013 0.000 0.722 40 K HN 0.508 nan 8.250 nan 0.000 0.446 41 K N 0.299 120.690 120.400 -0.015 0.000 2.057 41 K HA -0.126 4.192 4.320 -0.003 0.000 0.207 41 K C 1.870 178.384 176.600 -0.144 0.000 1.049 41 K CA 1.360 57.573 56.287 -0.123 0.000 0.931 41 K CB -0.077 32.266 32.500 -0.262 0.000 0.714 41 K HN -0.044 nan 8.250 nan 0.000 0.440 42 F N -0.321 119.598 119.950 -0.052 0.000 2.146 42 F HA -0.146 4.379 4.527 -0.003 0.000 0.298 42 F C 1.947 177.666 175.800 -0.135 0.000 1.096 42 F CA 1.187 59.121 58.000 -0.109 0.000 1.275 42 F CB -0.580 38.298 39.000 -0.203 0.000 1.008 42 F HN 0.051 nan 8.300 nan 0.000 0.480 43 Y N -0.136 120.206 120.300 0.071 0.000 2.165 43 Y HA -0.241 4.307 4.550 -0.003 0.000 0.286 43 Y C 2.493 178.410 175.900 0.028 0.000 1.155 43 Y CA 1.247 59.352 58.100 0.008 0.000 1.164 43 Y CB -0.974 37.473 38.460 -0.021 0.000 0.978 43 Y HN 0.028 nan 8.280 nan 0.000 0.513 44 A N 0.058 122.974 122.820 0.161 0.000 1.858 44 A HA -0.166 4.152 4.320 -0.003 0.000 0.216 44 A C 2.225 179.862 177.584 0.088 0.000 1.190 44 A CA 1.845 53.943 52.037 0.102 0.000 0.617 44 A CB -1.058 17.972 19.000 0.050 0.000 0.827 44 A HN 0.448 nan 8.150 nan 0.000 0.443 45 I N -0.332 120.274 120.570 0.060 0.000 2.179 45 I HA -0.226 3.942 4.170 -0.003 0.000 0.242 45 I C 2.459 178.642 176.117 0.110 0.000 1.088 45 I CA 1.856 63.198 61.300 0.069 0.000 1.357 45 I CB -0.509 37.515 38.000 0.041 0.000 1.051 45 I HN 0.254 nan 8.210 nan 0.000 0.409 46 T N -0.693 113.923 114.554 0.105 0.000 2.951 46 T HA -0.090 4.258 4.350 -0.003 0.000 0.268 46 T C 1.851 176.679 174.700 0.214 0.000 1.073 46 T CA 1.517 63.684 62.100 0.111 0.000 1.134 46 T CB -0.204 68.639 68.868 -0.041 0.000 0.884 46 T HN 0.337 nan 8.240 nan 0.000 0.479 47 T N 2.247 116.939 114.554 0.229 0.000 2.896 47 T HA 0.164 4.512 4.350 -0.003 0.000 0.263 47 T C 1.954 176.795 174.700 0.234 0.000 1.050 47 T CA 0.531 62.828 62.100 0.328 0.000 1.140 47 T CB -0.315 68.717 68.868 0.274 0.000 0.877 47 T HN 0.230 nan 8.240 nan 0.000 0.457 48 L N 0.802 122.128 121.223 0.171 0.000 2.079 48 L HA -0.116 4.222 4.340 -0.003 0.000 0.210 48 L C 2.579 179.542 176.870 0.155 0.000 1.081 48 L CA 0.845 55.766 54.840 0.135 0.000 0.752 48 L CB -0.655 41.466 42.059 0.103 0.000 0.896 48 L HN 0.146 nan 8.230 nan 0.000 0.433 49 V N 0.560 120.582 119.914 0.180 0.000 2.220 49 V HA -0.199 3.919 4.120 -0.003 0.000 0.246 49 V C -0.283 175.934 176.094 0.205 0.000 1.049 49 V CA 2.419 64.831 62.300 0.187 0.000 1.003 49 V CB -1.760 30.167 31.823 0.173 0.000 0.634 49 V HN 0.395 nan 8.190 nan 0.000 0.444 50 P HA -0.054 nan 4.420 nan 0.000 0.229 50 P C 1.431 178.843 177.300 0.187 0.000 1.160 50 P CA 1.721 64.937 63.100 0.194 0.000 0.777 50 P CB 0.021 31.807 31.700 0.143 0.000 0.814 51 A N 0.478 123.398 122.820 0.167 0.000 1.877 51 A HA -0.139 4.179 4.320 -0.003 0.000 0.216 51 A C 2.302 180.015 177.584 0.216 0.000 1.186 51 A CA 1.293 53.428 52.037 0.163 0.000 0.620 51 A CB -1.511 17.558 19.000 0.114 0.000 0.822 51 A HN 0.112 nan 8.150 nan 0.000 0.443 52 I N -0.243 120.429 120.570 0.171 0.000 2.179 52 I HA -0.271 3.897 4.170 -0.003 0.000 0.242 52 I C 2.981 179.204 176.117 0.177 0.000 1.088 52 I CA 1.069 62.456 61.300 0.145 0.000 1.357 52 I CB -0.316 37.766 38.000 0.137 0.000 1.051 52 I HN 0.351 nan 8.210 nan 0.000 0.409 53 A N 0.657 123.611 122.820 0.223 0.000 1.902 53 A HA -0.276 4.042 4.320 -0.003 0.000 0.217 53 A C 2.258 180.042 177.584 0.334 0.000 1.181 53 A CA 1.589 53.793 52.037 0.278 0.000 0.623 53 A CB -1.072 18.113 19.000 0.308 0.000 0.818 53 A HN 0.474 nan 8.150 nan 0.000 0.443 54 F N 1.798 121.831 119.950 0.137 0.000 2.091 54 F HA -0.218 4.306 4.527 -0.005 0.000 0.299 54 F C 2.406 178.269 175.800 0.105 0.000 1.103 54 F CA 2.479 60.543 58.000 0.107 0.000 1.228 54 F CB -0.792 38.241 39.000 0.055 0.000 0.984 54 F HN 0.232 nan 8.300 nan 0.000 0.477 55 T N 0.965 115.550 114.554 0.052 0.000 2.788 55 T HA -0.191 4.157 4.350 -0.003 0.000 0.268 55 T C 1.959 176.575 174.700 -0.140 0.000 1.044 55 T CA 1.660 63.696 62.100 -0.108 0.000 1.139 55 T CB -0.194 68.685 68.868 0.019 0.000 0.867 55 T HN 0.189 nan 8.240 nan 0.000 0.454 56 M N -0.234 119.326 119.600 -0.067 0.000 2.236 56 M HA 0.131 4.609 4.480 -0.003 0.000 0.266 56 M C 1.985 178.162 176.300 -0.206 0.000 1.070 56 M CA 1.145 56.354 55.300 -0.150 0.000 1.137 56 M CB -1.177 31.317 32.600 -0.177 0.000 1.378 56 M HN 0.258 nan 8.290 nan 0.000 0.426 57 Y N 0.456 120.654 120.300 -0.171 0.000 2.181 57 Y HA -0.235 4.313 4.550 -0.003 0.000 0.288 57 Y C 2.373 178.162 175.900 -0.184 0.000 1.146 57 Y CA 1.245 59.252 58.100 -0.156 0.000 1.164 57 Y CB -0.448 37.962 38.460 -0.083 0.000 0.982 57 Y HN 0.102 nan 8.280 nan 0.000 0.515 58 L N -0.789 120.342 121.223 -0.153 0.000 2.017 58 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 58 L C 2.315 179.110 176.870 -0.125 0.000 1.073 58 L CA 1.833 56.532 54.840 -0.235 0.000 0.745 58 L CB -1.100 40.630 42.059 -0.548 0.000 0.894 58 L HN 0.013 nan 8.230 nan 0.000 0.432 59 S N -0.550 115.067 115.700 -0.138 0.000 2.359 59 S HA -0.237 4.231 4.470 -0.003 0.000 0.224 59 S C 1.914 176.522 174.600 0.014 0.000 1.035 59 S CA 2.096 60.255 58.200 -0.068 0.000 1.018 59 S CB -0.347 62.773 63.200 -0.132 0.000 0.876 59 S HN 0.480 nan 8.310 nan 0.000 0.448 60 M N 0.286 119.840 119.600 -0.078 0.000 2.132 60 M HA -0.067 4.411 4.480 -0.003 0.000 0.263 60 M C 2.236 178.556 176.300 0.034 0.000 1.065 60 M CA 0.993 56.267 55.300 -0.044 0.000 1.122 60 M CB -0.551 31.886 32.600 -0.271 0.000 1.365 60 M HN 0.263 nan 8.290 nan 0.000 0.411 61 L N 1.085 122.322 121.223 0.024 0.000 2.043 61 L HA -0.166 4.172 4.340 -0.003 0.000 0.212 61 L C 1.864 178.776 176.870 0.069 0.000 1.075 61 L CA 1.898 56.788 54.840 0.084 0.000 0.752 61 L CB -0.544 41.569 42.059 0.090 0.000 0.891 61 L HN 0.279 nan 8.230 nan 0.000 0.432 62 L N -0.611 120.654 121.223 0.069 0.000 2.627 62 L HA 0.204 4.542 4.340 -0.003 0.000 0.233 62 L C 1.416 178.324 176.870 0.062 0.000 1.144 62 L CA 0.545 55.437 54.840 0.088 0.000 0.892 62 L CB -0.710 41.440 42.059 0.151 0.000 1.039 62 L HN 0.605 nan 8.230 nan 0.000 0.442 63 G N -1.593 107.224 108.800 0.029 0.000 2.141 63 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.231 63 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.231 63 G C -0.067 174.676 174.900 -0.262 0.000 0.984 63 G CA -0.454 44.582 45.100 -0.107 0.000 0.660 63 G HN 0.243 nan 8.290 nan 0.000 0.525 64 Y N -0.480 119.797 120.300 -0.038 0.000 2.458 64 Y HA 0.488 5.036 4.550 -0.004 0.000 0.322 64 Y C 1.657 177.432 175.900 -0.208 0.000 1.259 64 Y CA 0.365 58.416 58.100 -0.082 0.000 1.302 64 Y CB 1.363 39.772 38.460 -0.085 0.000 1.314 64 Y HN 0.939 nan 8.280 nan 0.000 0.509 65 G N 0.759 109.417 108.800 -0.237 0.000 2.179 65 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.257 65 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.257 65 G C -0.914 173.526 174.900 -0.767 0.000 1.010 65 G CA 0.256 44.718 45.100 -1.064 0.000 0.736 65 G HN 0.453 nan 8.290 nan 0.000 0.513 66 L N 0.176 121.240 121.223 -0.265 0.000 2.365 66 L HA 0.932 5.270 4.340 -0.003 0.000 0.273 66 L C -0.076 176.824 176.870 0.051 0.000 1.000 66 L CA -0.003 54.691 54.840 -0.244 0.000 0.819 66 L CB 2.449 44.239 42.059 -0.449 0.000 1.284 66 L HN 0.240 nan 8.230 nan 0.000 0.418 67 T N 4.543 119.156 114.554 0.099 0.000 2.864 67 T HA 0.638 4.986 4.350 -0.003 0.000 0.299 67 T C -1.096 173.607 174.700 0.006 0.000 1.166 67 T CA -0.719 61.442 62.100 0.102 0.000 1.007 67 T CB 0.996 69.967 68.868 0.172 0.000 1.219 67 T HN 0.494 nan 8.240 nan 0.000 0.506 68 M N 3.305 122.896 119.600 -0.016 0.000 2.238 68 M HA 0.499 4.977 4.480 -0.003 0.000 0.350 68 M C -0.854 175.434 176.300 -0.020 0.000 1.138 68 M CA -0.771 54.504 55.300 -0.042 0.000 1.040 68 M CB 1.060 33.623 32.600 -0.062 0.000 1.639 68 M HN 0.296 nan 8.290 nan 0.000 0.451 69 V N 6.093 126.003 119.914 -0.006 0.000 2.444 69 V HA 0.420 4.538 4.120 -0.003 0.000 0.294 69 V C -2.161 173.934 176.094 0.000 0.000 1.022 69 V CA -1.531 60.804 62.300 0.059 0.000 0.850 69 V CB 1.961 33.897 31.823 0.188 0.000 0.992 69 V HN 0.620 nan 8.190 nan 0.000 0.426 70 P HA 0.412 nan 4.420 nan 0.000 0.282 70 P C -1.123 176.198 177.300 0.035 0.000 1.274 70 P CA 0.086 63.141 63.100 -0.075 0.000 0.770 70 P CB 0.384 32.062 31.700 -0.036 0.000 0.867 71 F N -1.538 118.310 119.950 -0.171 0.000 2.703 71 F HA 0.614 5.138 4.527 -0.004 0.000 0.308 71 F C 0.610 176.227 175.800 -0.305 0.000 1.126 71 F CA -0.618 57.237 58.000 -0.242 0.000 0.959 71 F CB 0.502 39.287 39.000 -0.358 0.000 1.297 71 F HN 0.515 nan 8.300 nan 0.000 0.441 72 G N 0.449 109.253 108.800 0.005 0.000 2.203 72 G HA2 0.227 4.185 3.960 -0.003 0.000 0.263 72 G HA3 0.227 4.185 3.960 -0.003 0.000 0.263 72 G C 1.207 176.110 174.900 0.004 0.000 1.012 72 G CA 0.978 46.138 45.100 0.100 0.000 0.749 72 G HN 2.827 nan 8.290 nan 0.000 0.512 73 G N -1.838 106.939 108.800 -0.039 0.000 2.157 73 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.248 73 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.248 73 G C -0.037 174.804 174.900 -0.098 0.000 0.979 73 G CA 1.061 46.134 45.100 -0.045 0.000 0.650 73 G HN 1.077 nan 8.290 nan 0.000 0.529 74 E N -1.122 118.964 120.200 -0.190 0.000 2.416 74 E HA 0.527 4.875 4.350 -0.003 0.000 0.273 74 E C -0.871 175.555 176.600 -0.290 0.000 0.935 74 E CA -1.011 55.256 56.400 -0.222 0.000 0.784 74 E CB 1.334 30.883 29.700 -0.252 0.000 1.301 74 E HN 0.035 nan 8.360 nan 0.000 0.454 75 Q N 1.448 121.112 119.800 -0.227 0.000 2.322 75 Q HA 0.278 4.616 4.340 -0.003 0.000 0.256 75 Q C -1.522 174.320 176.000 -0.263 0.000 0.960 75 Q CA 0.108 55.783 55.803 -0.214 0.000 0.934 75 Q CB 0.483 29.142 28.738 -0.132 0.000 1.200 75 Q HN 0.292 nan 8.270 nan 0.000 0.435 76 N N 4.956 123.453 118.700 -0.338 0.000 2.392 76 N HA 0.452 5.190 4.740 -0.003 0.000 0.283 76 N C -2.621 172.804 175.510 -0.142 0.000 1.003 76 N CA -1.665 51.193 53.050 -0.320 0.000 0.892 76 N CB 1.615 39.717 38.487 -0.642 0.000 1.193 76 N HN 0.347 nan 8.380 nan 0.000 0.487 77 P HA 0.215 nan 4.420 nan 0.000 0.281 77 P C -0.893 176.361 177.300 -0.075 0.000 1.252 77 P CA -0.009 63.023 63.100 -0.115 0.000 0.778 77 P CB 0.970 32.589 31.700 -0.135 0.000 0.895 78 I N 4.297 124.821 120.570 -0.076 0.000 2.478 78 I HA 0.204 4.372 4.170 -0.003 0.000 0.287 78 I C -0.347 175.763 176.117 -0.010 0.000 1.042 78 I CA -0.993 60.326 61.300 0.032 0.000 1.067 78 I CB 1.299 39.373 38.000 0.124 0.000 1.233 78 I HN 0.293 nan 8.210 nan 0.000 0.431 79 Y N 5.997 126.347 120.300 0.083 0.000 2.600 79 Y HA 0.072 4.621 4.550 -0.002 0.000 0.351 79 Y C 1.277 177.200 175.900 0.039 0.000 1.042 79 Y CA -0.227 57.849 58.100 -0.041 0.000 1.333 79 Y CB 0.468 38.849 38.460 -0.132 0.000 1.172 79 Y HN 0.629 nan 8.280 nan 0.000 0.517 80 W N 0.995 122.395 121.300 0.166 0.000 2.770 80 W HA 0.109 4.768 4.660 -0.002 0.000 0.256 80 W C 1.068 177.681 176.519 0.156 0.000 1.291 80 W CA 0.781 58.250 57.345 0.206 0.000 1.396 80 W CB -0.803 28.695 29.460 0.063 0.000 1.114 80 W HN 0.556 nan 8.180 nan 0.000 0.637 81 A N 2.234 124.743 122.820 -0.519 0.000 2.019 81 A HA -0.182 4.136 4.320 -0.003 0.000 0.219 81 A C 2.184 179.511 177.584 -0.427 0.000 1.164 81 A CA 1.472 53.179 52.037 -0.550 0.000 0.644 81 A CB -0.752 17.867 19.000 -0.634 0.000 0.805 81 A HN 0.330 nan 8.150 nan 0.000 0.449 82 R N -1.598 118.547 120.500 -0.592 0.000 2.105 82 R HA -0.197 4.141 4.340 -0.003 0.000 0.239 82 R C 1.796 177.321 176.300 -1.290 0.000 1.135 82 R CA 1.901 57.270 56.100 -1.218 0.000 0.967 82 R CB -0.543 28.726 30.300 -1.718 0.000 0.861 82 R HN 0.737 nan 8.270 nan 0.000 0.442 83 Y N 0.207 120.210 120.300 -0.495 0.000 2.314 83 Y HA -0.022 4.527 4.550 -0.002 0.000 0.293 83 Y C 2.550 178.405 175.900 -0.074 0.000 1.129 83 Y CA 0.669 58.669 58.100 -0.167 0.000 1.201 83 Y CB -0.284 38.200 38.460 0.040 0.000 0.999 83 Y HN 0.093 nan 8.280 nan 0.000 0.541 84 A N 0.154 123.028 122.820 0.090 0.000 1.933 84 A HA -0.224 4.094 4.320 -0.003 0.000 0.218 84 A C 1.996 179.679 177.584 0.165 0.000 1.175 84 A CA 1.943 54.075 52.037 0.159 0.000 0.628 84 A CB -0.712 18.411 19.000 0.206 0.000 0.814 84 A HN 0.445 nan 8.150 nan 0.000 0.444 85 D N -0.953 119.429 120.400 -0.030 0.000 2.078 85 D HA -0.192 4.446 4.640 -0.003 0.000 0.193 85 D C 1.750 178.137 176.300 0.145 0.000 0.990 85 D CA 1.376 55.390 54.000 0.023 0.000 0.827 85 D CB -0.387 40.296 40.800 -0.195 0.000 0.975 85 D HN 0.529 nan 8.370 nan 0.000 0.451 86 W N 0.650 121.902 121.300 -0.081 0.000 2.374 86 W HA -0.039 4.617 4.660 -0.006 0.000 0.288 86 W C 2.310 178.734 176.519 -0.159 0.000 1.218 86 W CA 0.004 57.245 57.345 -0.174 0.000 1.245 86 W CB -1.429 27.846 29.460 -0.308 0.000 1.126 86 W HN 0.131 nan 8.180 nan 0.000 0.545 87 L N -0.411 120.828 121.223 0.028 0.000 2.079 87 L HA -0.208 4.130 4.340 -0.003 0.000 0.210 87 L C 2.028 178.679 176.870 -0.365 0.000 1.081 87 L CA 2.080 56.770 54.840 -0.250 0.000 0.752 87 L CB -0.901 40.854 42.059 -0.507 0.000 0.896 87 L HN -0.183 nan 8.230 nan 0.000 0.433 88 F N -1.495 118.512 119.950 0.096 0.000 2.374 88 F HA 0.041 4.565 4.527 -0.004 0.000 0.291 88 F C 2.512 178.364 175.800 0.086 0.000 1.084 88 F CA 1.031 59.081 58.000 0.084 0.000 1.413 88 F CB -1.300 37.745 39.000 0.076 0.000 1.099 88 F HN 0.131 nan 8.300 nan 0.000 0.534 89 T N -2.783 111.925 114.554 0.257 0.000 2.896 89 T HA -0.120 4.228 4.350 -0.003 0.000 0.263 89 T C 2.054 176.819 174.700 0.108 0.000 1.050 89 T CA 1.473 63.683 62.100 0.184 0.000 1.140 89 T CB -1.149 67.832 68.868 0.188 0.000 0.877 89 T HN 0.326 nan 8.240 nan 0.000 0.457 90 T N 0.880 115.457 114.554 0.039 0.000 2.708 90 T HA -0.006 4.343 4.350 -0.003 0.000 0.266 90 T C -0.280 174.539 174.700 0.199 0.000 1.037 90 T CA 1.039 63.144 62.100 0.009 0.000 1.146 90 T CB -1.730 66.951 68.868 -0.313 0.000 0.865 90 T HN 0.349 nan 8.240 nan 0.000 0.435 91 P HA 0.105 nan 4.420 nan 0.000 0.221 91 P C 1.758 179.153 177.300 0.159 0.000 1.150 91 P CA 0.632 63.832 63.100 0.166 0.000 0.800 91 P CB -0.270 31.506 31.700 0.127 0.000 0.787 92 L N -1.062 120.251 121.223 0.149 0.000 2.046 92 L HA -0.138 4.200 4.340 -0.003 0.000 0.208 92 L C 2.742 179.677 176.870 0.108 0.000 1.077 92 L CA 1.243 56.159 54.840 0.127 0.000 0.747 92 L CB -0.971 41.167 42.059 0.131 0.000 0.896 92 L HN -0.097 nan 8.230 nan 0.000 0.432 93 L N -0.556 120.711 121.223 0.074 0.000 2.012 93 L HA -0.257 4.081 4.340 -0.003 0.000 0.210 93 L C 2.519 179.445 176.870 0.093 0.000 1.073 93 L CA 1.294 56.105 54.840 -0.050 0.000 0.748 93 L CB -0.495 41.489 42.059 -0.125 0.000 0.891 93 L HN 0.263 nan 8.230 nan 0.000 0.431 94 L N -0.840 120.486 121.223 0.172 0.000 2.083 94 L HA -0.245 4.093 4.340 -0.003 0.000 0.209 94 L C 2.580 179.602 176.870 0.253 0.000 1.083 94 L CA 0.734 55.702 54.840 0.214 0.000 0.752 94 L CB -0.538 41.640 42.059 0.197 0.000 0.899 94 L HN 0.261 nan 8.230 nan 0.000 0.433 95 L N 0.046 121.380 121.223 0.185 0.000 2.042 95 L HA -0.248 4.090 4.340 -0.003 0.000 0.210 95 L C 2.083 179.035 176.870 0.136 0.000 1.076 95 L CA 1.887 56.807 54.840 0.133 0.000 0.749 95 L CB -0.730 41.382 42.059 0.087 0.000 0.893 95 L HN 0.189 nan 8.230 nan 0.000 0.432 96 D N -0.493 120.033 120.400 0.210 0.000 2.116 96 D HA -0.222 4.416 4.640 -0.003 0.000 0.193 96 D C 2.298 178.828 176.300 0.383 0.000 0.998 96 D CA 1.822 56.035 54.000 0.355 0.000 0.836 96 D CB -0.209 40.889 40.800 0.497 0.000 0.951 96 D HN 0.383 nan 8.370 nan 0.000 0.449 97 L N 0.385 121.832 121.223 0.372 0.000 2.056 97 L HA -0.137 4.201 4.340 -0.003 0.000 0.207 97 L C 2.574 179.427 176.870 -0.028 0.000 1.078 97 L CA 1.139 56.188 54.840 0.349 0.000 0.749 97 L CB -0.468 41.928 42.059 0.560 0.000 0.901 97 L HN -0.025 nan 8.230 nan 0.000 0.433 98 A N 0.124 122.868 122.820 -0.127 0.000 1.933 98 A HA -0.155 4.163 4.320 -0.003 0.000 0.218 98 A C 2.256 179.668 177.584 -0.286 0.000 1.175 98 A CA 1.392 53.130 52.037 -0.498 0.000 0.628 98 A CB -0.628 18.297 19.000 -0.125 0.000 0.814 98 A HN 0.367 nan 8.150 nan 0.000 0.444 99 L N -0.861 120.316 121.223 -0.077 0.000 2.093 99 L HA -0.118 4.220 4.340 -0.003 0.000 0.208 99 L C 2.508 179.446 176.870 0.113 0.000 1.085 99 L CA 0.759 55.578 54.840 -0.036 0.000 0.755 99 L CB -0.492 41.455 42.059 -0.187 0.000 0.904 99 L HN 0.365 nan 8.230 nan 0.000 0.435 100 L N -0.136 121.208 121.223 0.201 0.000 2.079 100 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 100 L C 2.105 178.911 176.870 -0.107 0.000 1.081 100 L CA 1.236 56.135 54.840 0.099 0.000 0.752 100 L CB -0.284 41.812 42.059 0.062 0.000 0.896 100 L HN 0.297 nan 8.230 nan 0.000 0.433 101 V N -4.862 114.874 119.914 -0.296 0.000 3.542 101 V HA 0.180 4.298 4.120 -0.003 0.000 0.296 101 V C 0.460 176.369 176.094 -0.308 0.000 1.364 101 V CA 0.051 62.102 62.300 -0.416 0.000 1.118 101 V CB -0.060 31.304 31.823 -0.765 0.000 0.972 101 V HN 0.459 nan 8.190 nan 0.000 0.430 102 D N 1.123 121.391 120.400 -0.220 0.000 2.697 102 D HA -0.178 4.460 4.640 -0.003 0.000 0.238 102 D C 0.442 176.633 176.300 -0.181 0.000 1.152 102 D CA 0.928 54.834 54.000 -0.157 0.000 0.666 102 D CB -1.064 39.674 40.800 -0.104 0.000 1.037 102 D HN 1.161 nan 8.370 nan 0.000 0.423 103 A N 0.991 123.650 122.820 -0.267 0.000 2.406 103 A HA 0.330 4.648 4.320 -0.003 0.000 0.243 103 A C 0.495 178.041 177.584 -0.064 0.000 1.082 103 A CA 0.005 51.922 52.037 -0.200 0.000 0.786 103 A CB 0.422 19.222 19.000 -0.332 0.000 1.029 103 A HN 0.317 nan 8.150 nan 0.000 0.495 104 D N 0.334 120.737 120.400 0.005 0.000 2.372 104 D HA 0.083 4.721 4.640 -0.003 0.000 0.243 104 D C 1.169 177.493 176.300 0.041 0.000 1.121 104 D CA 0.043 54.056 54.000 0.022 0.000 0.898 104 D CB 0.782 41.607 40.800 0.041 0.000 1.202 104 D HN 0.680 nan 8.370 nan 0.000 0.428 105 Q N 1.494 121.312 119.800 0.029 0.000 2.096 105 Q HA -0.149 4.189 4.340 -0.003 0.000 0.204 105 Q C 1.830 177.864 176.000 0.057 0.000 0.982 105 Q CA 1.822 57.647 55.803 0.036 0.000 0.850 105 Q CB -0.240 28.512 28.738 0.023 0.000 0.901 105 Q HN 0.705 nan 8.270 nan 0.000 0.422 106 G N -0.724 108.110 108.800 0.058 0.000 2.432 106 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.219 106 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.219 106 G C 1.290 176.249 174.900 0.099 0.000 1.135 106 G CA 1.203 46.344 45.100 0.068 0.000 0.767 106 G HN 0.362 nan 8.290 nan 0.000 0.550 107 T N 1.301 115.925 114.554 0.118 0.000 2.777 107 T HA -0.015 4.333 4.350 -0.003 0.000 0.266 107 T C 2.378 177.188 174.700 0.184 0.000 1.040 107 T CA 0.837 63.036 62.100 0.166 0.000 1.141 107 T CB -0.106 68.894 68.868 0.221 0.000 0.868 107 T HN 0.259 nan 8.240 nan 0.000 0.444 108 I N 0.605 121.275 120.570 0.168 0.000 2.226 108 I HA -0.119 4.049 4.170 -0.003 0.000 0.245 108 I C 2.312 178.509 176.117 0.134 0.000 1.100 108 I CA 0.784 62.183 61.300 0.165 0.000 1.374 108 I CB -0.343 37.728 38.000 0.118 0.000 1.057 108 I HN 0.150 nan 8.210 nan 0.000 0.413 109 L N 1.176 122.463 121.223 0.106 0.000 2.046 109 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 109 L C 2.564 179.495 176.870 0.103 0.000 1.077 109 L CA 2.167 57.061 54.840 0.090 0.000 0.747 109 L CB -0.759 41.340 42.059 0.068 0.000 0.896 109 L HN 0.200 nan 8.230 nan 0.000 0.432 110 A N -0.721 122.175 122.820 0.126 0.000 1.902 110 A HA -0.166 4.152 4.320 -0.003 0.000 0.217 110 A C 2.280 179.998 177.584 0.222 0.000 1.181 110 A CA 1.939 54.071 52.037 0.158 0.000 0.623 110 A CB -0.874 18.253 19.000 0.212 0.000 0.818 110 A HN 0.487 nan 8.150 nan 0.000 0.443 111 L N -0.593 120.760 121.223 0.217 0.000 2.046 111 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 111 L C 2.526 179.497 176.870 0.167 0.000 1.077 111 L CA 1.034 55.992 54.840 0.198 0.000 0.747 111 L CB -0.443 41.690 42.059 0.124 0.000 0.896 111 L HN 0.257 nan 8.230 nan 0.000 0.432 112 V N -0.078 119.919 119.914 0.140 0.000 2.358 112 V HA -0.178 3.940 4.120 -0.003 0.000 0.246 112 V C 2.603 178.750 176.094 0.088 0.000 1.047 112 V CA 1.880 64.248 62.300 0.113 0.000 1.035 112 V CB -1.141 30.742 31.823 0.100 0.000 0.658 112 V HN 0.563 nan 8.190 nan 0.000 0.452 113 G N -0.170 108.679 108.800 0.081 0.000 2.446 113 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.217 113 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.217 113 G C 1.786 176.713 174.900 0.045 0.000 1.168 113 G CA 1.118 46.247 45.100 0.049 0.000 0.771 113 G HN 0.601 nan 8.290 nan 0.000 0.551 114 A N 0.573 123.441 122.820 0.080 0.000 1.902 114 A HA -0.106 4.212 4.320 -0.003 0.000 0.217 114 A C 2.123 179.765 177.584 0.096 0.000 1.181 114 A CA 2.098 54.188 52.037 0.090 0.000 0.623 114 A CB -0.566 18.584 19.000 0.251 0.000 0.818 114 A HN 0.379 nan 8.150 nan 0.000 0.443 115 D N -0.409 120.061 120.400 0.116 0.000 2.097 115 D HA -0.113 4.525 4.640 -0.003 0.000 0.195 115 D C 2.101 178.424 176.300 0.038 0.000 0.989 115 D CA 1.588 55.646 54.000 0.096 0.000 0.827 115 D CB -0.354 40.521 40.800 0.125 0.000 0.966 115 D HN 0.360 nan 8.370 nan 0.000 0.456 116 G N 1.113 109.929 108.800 0.026 0.000 2.440 116 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.218 116 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.218 116 G C 1.977 176.878 174.900 0.001 0.000 1.154 116 G CA 0.633 45.730 45.100 -0.005 0.000 0.767 116 G HN 0.344 nan 8.290 nan 0.000 0.552 117 I N 0.291 120.868 120.570 0.011 0.000 2.208 117 I HA -0.223 3.945 4.170 -0.003 0.000 0.245 117 I C 2.792 178.919 176.117 0.016 0.000 1.097 117 I CA 1.477 62.785 61.300 0.013 0.000 1.363 117 I CB -0.224 37.779 38.000 0.005 0.000 1.051 117 I HN 0.236 nan 8.210 nan 0.000 0.413 118 M N 0.724 120.332 119.600 0.013 0.000 2.065 118 M HA -0.230 4.248 4.480 -0.003 0.000 0.259 118 M C 2.276 178.583 176.300 0.012 0.000 1.069 118 M CA 2.019 57.315 55.300 -0.007 0.000 1.110 118 M CB 0.030 32.622 32.600 -0.013 0.000 1.328 118 M HN 0.091 nan 8.290 nan 0.000 0.405 119 I N 0.294 120.884 120.570 0.033 0.000 2.202 119 I HA -0.123 4.045 4.170 -0.003 0.000 0.242 119 I C 2.699 178.885 176.117 0.116 0.000 1.091 119 I CA 1.604 62.981 61.300 0.128 0.000 1.368 119 I CB -2.355 35.711 38.000 0.111 0.000 1.058 119 I HN 0.418 nan 8.210 nan 0.000 0.410 120 G N 1.065 109.879 108.800 0.024 0.000 2.421 120 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.216 120 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.216 120 G C 1.706 176.551 174.900 -0.091 0.000 1.171 120 G CA 1.768 46.843 45.100 -0.042 0.000 0.775 120 G HN 0.481 nan 8.290 nan 0.000 0.543 121 T N -1.168 113.374 114.554 -0.020 0.000 2.904 121 T HA 0.112 4.460 4.350 -0.003 0.000 0.267 121 T C 2.439 177.133 174.700 -0.009 0.000 1.059 121 T CA 1.465 63.582 62.100 0.028 0.000 1.137 121 T CB -0.501 68.507 68.868 0.233 0.000 0.879 121 T HN 0.246 nan 8.240 nan 0.000 0.467 122 G N 1.715 110.517 108.800 0.003 0.000 2.446 122 G HA2 -0.118 3.840 3.960 -0.003 0.000 0.217 122 G HA3 -0.118 3.840 3.960 -0.003 0.000 0.217 122 G C 1.441 176.299 174.900 -0.070 0.000 1.168 122 G CA 1.010 46.133 45.100 0.038 0.000 0.771 122 G HN 0.472 nan 8.290 nan 0.000 0.551 123 L N 0.780 121.811 121.223 -0.320 0.000 2.056 123 L HA 0.042 4.380 4.340 -0.003 0.000 0.207 123 L C 2.910 179.529 176.870 -0.417 0.000 1.078 123 L CA 1.347 55.766 54.840 -0.701 0.000 0.749 123 L CB -0.565 41.187 42.059 -0.512 0.000 0.901 123 L HN 0.081 nan 8.230 nan 0.000 0.433 124 V N 0.269 119.935 119.914 -0.413 0.000 2.295 124 V HA -0.231 3.887 4.120 -0.003 0.000 0.246 124 V C 2.658 178.456 176.094 -0.494 0.000 1.049 124 V CA 1.796 63.737 62.300 -0.599 0.000 1.024 124 V CB -1.703 29.473 31.823 -1.078 0.000 0.648 124 V HN 0.634 nan 8.190 nan 0.000 0.447 125 G N -0.070 108.571 108.800 -0.265 0.000 2.529 125 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.219 125 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.219 125 G C 1.744 176.793 174.900 0.248 0.000 1.177 125 G CA 1.287 46.475 45.100 0.146 0.000 0.773 125 G HN 0.654 nan 8.290 nan 0.000 0.573 126 A N -0.034 122.962 122.820 0.293 0.000 2.019 126 A HA 0.171 4.489 4.320 -0.003 0.000 0.219 126 A C 2.242 179.823 177.584 -0.005 0.000 1.164 126 A CA 1.223 53.384 52.037 0.207 0.000 0.644 126 A CB -0.224 18.868 19.000 0.153 0.000 0.805 126 A HN 0.401 nan 8.150 nan 0.000 0.449 127 L N -0.799 120.376 121.223 -0.080 0.000 2.640 127 L HA 0.101 4.439 4.340 -0.003 0.000 0.230 127 L C 0.233 177.062 176.870 -0.068 0.000 1.123 127 L CA -0.216 54.571 54.840 -0.088 0.000 0.900 127 L CB 0.025 41.989 42.059 -0.157 0.000 1.146 127 L HN 0.065 nan 8.230 nan 0.000 0.484 128 T N 0.270 114.783 114.554 -0.068 0.000 2.869 128 T HA 0.115 4.463 4.350 -0.003 0.000 0.295 128 T C 1.072 175.779 174.700 0.012 0.000 0.987 128 T CA -0.057 62.044 62.100 0.003 0.000 1.109 128 T CB 1.465 70.404 68.868 0.119 0.000 0.932 128 T HN 0.152 nan 8.240 nan 0.000 0.518 129 K N 1.383 121.825 120.400 0.070 0.000 2.379 129 K HA 0.177 4.495 4.320 -0.003 0.000 0.194 129 K C 0.123 176.778 176.600 0.092 0.000 1.031 129 K CA 0.150 56.492 56.287 0.092 0.000 1.037 129 K CB 0.593 33.138 32.500 0.074 0.000 0.824 129 K HN 0.290 nan 8.250 nan 0.000 0.516 130 V N 2.321 122.278 119.914 0.071 0.000 2.364 130 V HA -0.001 4.117 4.120 -0.003 0.000 0.272 130 V C 0.616 176.747 176.094 0.063 0.000 1.036 130 V CA -0.435 61.856 62.300 -0.016 0.000 0.880 130 V CB 0.644 32.293 31.823 -0.289 0.000 0.991 130 V HN 0.184 nan 8.190 nan 0.000 0.460 131 Y N 3.969 124.268 120.300 -0.002 0.000 2.114 131 Y HA -0.238 4.310 4.550 -0.004 0.000 0.282 131 Y C 2.518 178.477 175.900 0.099 0.000 1.165 131 Y CA 2.103 60.229 58.100 0.043 0.000 1.148 131 Y CB -0.342 38.223 38.460 0.174 0.000 0.972 131 Y HN 0.629 nan 8.280 nan 0.000 0.504 132 S N -0.666 115.190 115.700 0.260 0.000 2.382 132 S HA -0.201 4.267 4.470 -0.003 0.000 0.228 132 S C 1.776 176.627 174.600 0.418 0.000 1.027 132 S CA 1.332 59.706 58.200 0.290 0.000 0.991 132 S CB -0.585 62.699 63.200 0.139 0.000 0.823 132 S HN 0.468 nan 8.310 nan 0.000 0.469 133 Y N 1.898 122.326 120.300 0.214 0.000 2.373 133 Y HA 0.099 4.647 4.550 -0.004 0.000 0.293 133 Y C 2.246 178.305 175.900 0.264 0.000 1.129 133 Y CA -0.151 58.062 58.100 0.189 0.000 1.226 133 Y CB -0.771 37.810 38.460 0.202 0.000 1.000 133 Y HN 0.201 nan 8.280 nan 0.000 0.549 134 R N -0.763 119.934 120.500 0.329 0.000 2.103 134 R HA -0.204 4.134 4.340 -0.003 0.000 0.242 134 R C 1.871 178.278 176.300 0.180 0.000 1.142 134 R CA 1.965 58.172 56.100 0.177 0.000 0.960 134 R CB -0.686 29.485 30.300 -0.215 0.000 0.858 134 R HN 0.253 nan 8.270 nan 0.000 0.439 135 F N -0.241 119.938 119.950 0.382 0.000 2.456 135 F HA -0.078 4.447 4.527 -0.004 0.000 0.298 135 F C 2.275 178.267 175.800 0.321 0.000 1.104 135 F CA 0.482 58.687 58.000 0.342 0.000 1.435 135 F CB -0.418 38.690 39.000 0.180 0.000 1.078 135 F HN -0.221 nan 8.300 nan 0.000 0.546 136 V N -1.116 118.992 119.914 0.323 0.000 2.295 136 V HA -0.305 3.813 4.120 -0.003 0.000 0.246 136 V C 2.019 178.095 176.094 -0.030 0.000 1.049 136 V CA 1.772 64.102 62.300 0.050 0.000 1.024 136 V CB -0.869 30.826 31.823 -0.215 0.000 0.648 136 V HN 0.406 nan 8.190 nan 0.000 0.447 137 W N -1.212 120.152 121.300 0.106 0.000 2.388 137 W HA -0.149 4.508 4.660 -0.004 0.000 0.294 137 W C 2.453 178.948 176.519 -0.040 0.000 1.212 137 W CA 1.007 58.361 57.345 0.015 0.000 1.271 137 W CB -0.601 28.863 29.460 0.006 0.000 1.126 137 W HN 0.364 nan 8.180 nan 0.000 0.535 138 W N 1.351 122.636 121.300 -0.025 0.000 2.338 138 W HA -0.266 4.391 4.660 -0.005 0.000 0.304 138 W C 2.338 178.806 176.519 -0.085 0.000 1.212 138 W CA 3.059 60.239 57.345 -0.276 0.000 1.264 138 W CB -0.651 28.610 29.460 -0.333 0.000 1.142 138 W HN -0.134 nan 8.180 nan 0.000 0.512 139 A N 0.349 123.234 122.820 0.109 0.000 1.898 139 A HA -0.164 4.154 4.320 -0.003 0.000 0.216 139 A C 2.007 179.457 177.584 -0.222 0.000 1.181 139 A CA 1.957 53.910 52.037 -0.139 0.000 0.620 139 A CB -0.987 18.094 19.000 0.135 0.000 0.819 139 A HN 0.414 nan 8.150 nan 0.000 0.442 140 I N -0.768 119.727 120.570 -0.124 0.000 2.226 140 I HA -0.214 3.954 4.170 -0.003 0.000 0.245 140 I C 2.838 178.882 176.117 -0.122 0.000 1.100 140 I CA 1.496 62.732 61.300 -0.106 0.000 1.374 140 I CB -0.258 37.705 38.000 -0.061 0.000 1.057 140 I HN 0.407 nan 8.210 nan 0.000 0.413 141 S N -0.312 115.300 115.700 -0.147 0.000 2.368 141 S HA -0.248 4.220 4.470 -0.003 0.000 0.225 141 S C 2.200 176.645 174.600 -0.257 0.000 1.030 141 S CA 2.368 60.464 58.200 -0.174 0.000 0.999 141 S CB -0.398 62.681 63.200 -0.202 0.000 0.844 141 S HN 0.485 nan 8.310 nan 0.000 0.459 142 T N 0.714 114.992 114.554 -0.461 0.000 2.867 142 T HA 0.106 4.454 4.350 -0.003 0.000 0.268 142 T C 1.825 176.385 174.700 -0.233 0.000 1.057 142 T CA 1.477 63.310 62.100 -0.445 0.000 1.136 142 T CB -0.650 67.735 68.868 -0.806 0.000 0.874 142 T HN 0.487 nan 8.240 nan 0.000 0.466 143 A N 1.074 123.774 122.820 -0.200 0.000 1.902 143 A HA 0.185 4.503 4.320 -0.003 0.000 0.217 143 A C 2.715 180.285 177.584 -0.023 0.000 1.181 143 A CA 2.044 54.024 52.037 -0.094 0.000 0.623 143 A CB -1.297 17.647 19.000 -0.093 0.000 0.818 143 A HN 0.645 nan 8.150 nan 0.000 0.443 144 A N -0.910 121.890 122.820 -0.032 0.000 1.877 144 A HA -0.147 4.171 4.320 -0.003 0.000 0.216 144 A C 2.229 179.877 177.584 0.107 0.000 1.186 144 A CA 1.988 54.048 52.037 0.038 0.000 0.620 144 A CB -0.541 18.464 19.000 0.008 0.000 0.822 144 A HN 0.503 nan 8.150 nan 0.000 0.443 145 M N -0.130 119.496 119.600 0.042 0.000 2.080 145 M HA -0.123 4.355 4.480 -0.003 0.000 0.260 145 M C 2.003 178.363 176.300 0.100 0.000 1.068 145 M CA 1.759 57.112 55.300 0.088 0.000 1.109 145 M CB -0.829 31.789 32.600 0.031 0.000 1.342 145 M HN 0.443 nan 8.290 nan 0.000 0.405 146 L N -1.130 120.133 121.223 0.066 0.000 2.141 146 L HA -0.237 4.101 4.340 -0.003 0.000 0.209 146 L C 2.517 179.466 176.870 0.131 0.000 1.094 146 L CA 1.166 56.055 54.840 0.081 0.000 0.763 146 L CB -1.049 41.041 42.059 0.051 0.000 0.908 146 L HN 0.311 nan 8.230 nan 0.000 0.437 147 Y N 0.890 121.207 120.300 0.029 0.000 2.145 147 Y HA -0.243 4.305 4.550 -0.003 0.000 0.286 147 Y C 2.338 178.281 175.900 0.071 0.000 1.145 147 Y CA 1.443 59.566 58.100 0.037 0.000 1.148 147 Y CB -0.199 38.256 38.460 -0.008 0.000 0.981 147 Y HN -0.005 nan 8.280 nan 0.000 0.507 148 I N -0.048 120.503 120.570 -0.031 0.000 2.163 148 I HA -0.356 3.812 4.170 -0.003 0.000 0.243 148 I C 2.394 178.382 176.117 -0.214 0.000 1.085 148 I CA 1.538 62.744 61.300 -0.157 0.000 1.347 148 I CB -0.481 37.541 38.000 0.037 0.000 1.044 148 I HN 0.278 nan 8.210 nan 0.000 0.408 149 L N -0.804 120.362 121.223 -0.095 0.000 2.093 149 L HA -0.247 4.091 4.340 -0.003 0.000 0.208 149 L C 2.662 179.511 176.870 -0.035 0.000 1.085 149 L CA 1.414 56.191 54.840 -0.105 0.000 0.755 149 L CB -0.733 41.298 42.059 -0.046 0.000 0.904 149 L HN 0.282 nan 8.230 nan 0.000 0.435 150 Y N 0.430 120.689 120.300 -0.068 0.000 2.145 150 Y HA -0.257 4.291 4.550 -0.003 0.000 0.286 150 Y C 2.451 178.376 175.900 0.042 0.000 1.145 150 Y CA 1.812 59.966 58.100 0.089 0.000 1.148 150 Y CB -0.175 38.314 38.460 0.048 0.000 0.981 150 Y HN -0.179 nan 8.280 nan 0.000 0.507 151 V N 0.256 120.125 119.914 -0.075 0.000 2.358 151 V HA -0.308 3.810 4.120 -0.003 0.000 0.246 151 V C 2.610 178.433 176.094 -0.453 0.000 1.047 151 V CA 1.780 63.922 62.300 -0.263 0.000 1.035 151 V CB -1.452 30.065 31.823 -0.509 0.000 0.658 151 V HN 0.572 nan 8.190 nan 0.000 0.452 152 A N -1.101 121.409 122.820 -0.517 0.000 1.969 152 A HA -0.187 4.131 4.320 -0.003 0.000 0.218 152 A C 2.089 179.629 177.584 -0.073 0.000 1.169 152 A CA 1.838 53.581 52.037 -0.490 0.000 0.635 152 A CB -0.541 18.253 19.000 -0.344 0.000 0.810 152 A HN 0.546 nan 8.150 nan 0.000 0.445 153 F N -1.428 118.361 119.950 -0.268 0.000 2.123 153 F HA 0.078 4.603 4.527 -0.003 0.000 0.289 153 F C 1.891 177.446 175.800 -0.408 0.000 1.099 153 F CA 1.413 59.205 58.000 -0.346 0.000 1.234 153 F CB 0.007 38.700 39.000 -0.512 0.000 1.034 153 F HN 0.196 nan 8.300 nan 0.000 0.479 154 F N 0.242 120.006 119.950 -0.310 0.000 2.147 154 F HA 0.141 4.666 4.527 -0.002 0.000 0.291 154 F C 2.616 178.294 175.800 -0.203 0.000 1.093 154 F CA 1.363 59.144 58.000 -0.366 0.000 1.263 154 F CB -1.349 37.322 39.000 -0.548 0.000 1.036 154 F HN 0.003 nan 8.300 nan 0.000 0.481 155 G N -0.321 108.505 108.800 0.043 0.000 2.404 155 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.215 155 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.215 155 G C 1.590 176.594 174.900 0.173 0.000 1.174 155 G CA 0.564 45.717 45.100 0.088 0.000 0.780 155 G HN 0.164 nan 8.290 nan 0.000 0.537 156 F N 1.777 121.681 119.950 -0.076 0.000 2.206 156 F HA 0.027 4.552 4.527 -0.004 0.000 0.298 156 F C 3.040 178.620 175.800 -0.366 0.000 1.090 156 F CA 1.197 59.075 58.000 -0.204 0.000 1.323 156 F CB -1.115 37.846 39.000 -0.065 0.000 1.028 156 F HN 0.071 nan 8.300 nan 0.000 0.492 157 T N -0.772 113.818 114.554 0.060 0.000 2.746 157 T HA -0.167 4.181 4.350 -0.003 0.000 0.267 157 T C 2.332 176.973 174.700 -0.098 0.000 1.039 157 T CA 1.664 63.761 62.100 -0.004 0.000 1.142 157 T CB -0.443 68.344 68.868 -0.135 0.000 0.866 157 T HN 0.138 nan 8.240 nan 0.000 0.444 158 S N 1.015 116.676 115.700 -0.065 0.000 2.359 158 S HA -0.117 4.351 4.470 -0.003 0.000 0.224 158 S C 2.164 176.717 174.600 -0.077 0.000 1.035 158 S CA 0.984 59.156 58.200 -0.047 0.000 1.018 158 S CB -0.180 63.020 63.200 0.000 0.000 0.876 158 S HN 0.377 nan 8.310 nan 0.000 0.448 159 K N 1.539 121.877 120.400 -0.104 0.000 2.057 159 K HA 0.056 4.374 4.320 -0.003 0.000 0.207 159 K C 2.309 178.777 176.600 -0.221 0.000 1.049 159 K CA 1.184 57.377 56.287 -0.156 0.000 0.931 159 K CB -0.704 31.678 32.500 -0.197 0.000 0.714 159 K HN 0.374 nan 8.250 nan 0.000 0.440 160 A N 1.461 124.083 122.820 -0.329 0.000 2.019 160 A HA -0.183 4.135 4.320 -0.003 0.000 0.219 160 A C 1.916 179.411 177.584 -0.148 0.000 1.164 160 A CA 1.443 53.289 52.037 -0.318 0.000 0.644 160 A CB -0.388 18.361 19.000 -0.418 0.000 0.805 160 A HN 0.384 nan 8.150 nan 0.000 0.449 161 E N 0.147 120.281 120.200 -0.110 0.000 2.265 161 E HA -0.127 4.221 4.350 -0.003 0.000 0.196 161 E C 1.926 178.490 176.600 -0.059 0.000 0.996 161 E CA 1.182 57.542 56.400 -0.066 0.000 0.832 161 E CB -0.077 29.592 29.700 -0.052 0.000 0.756 161 E HN 0.816 nan 8.360 nan 0.000 0.491 162 S N -0.599 115.058 115.700 -0.073 0.000 2.575 162 S HA 0.124 4.592 4.470 -0.003 0.000 0.215 162 S C 0.805 175.370 174.600 -0.058 0.000 0.966 162 S CA -0.251 57.914 58.200 -0.058 0.000 0.911 162 S CB 0.216 63.381 63.200 -0.058 0.000 0.780 162 S HN -0.049 nan 8.310 nan 0.000 0.514 163 M N 2.851 122.409 119.600 -0.071 0.000 2.371 163 M HA 0.379 4.857 4.480 -0.003 0.000 0.301 163 M C 0.620 176.896 176.300 -0.041 0.000 1.173 163 M CA -0.551 54.712 55.300 -0.062 0.000 1.020 163 M CB 0.545 33.095 32.600 -0.084 0.000 1.490 163 M HN 0.352 nan 8.290 nan 0.000 0.485 164 R N 0.632 121.114 120.500 -0.031 0.000 2.679 164 R HA 0.158 4.496 4.340 -0.003 0.000 0.268 164 R C -2.145 174.141 176.300 -0.022 0.000 1.044 164 R CA -1.024 55.062 56.100 -0.023 0.000 1.105 164 R CB -0.497 29.793 30.300 -0.016 0.000 0.989 164 R HN 0.272 nan 8.270 nan 0.000 0.447 165 P HA -0.245 nan 4.420 nan 0.000 0.216 165 P C 0.947 178.238 177.300 -0.015 0.000 1.150 165 P CA 1.613 64.703 63.100 -0.016 0.000 0.843 165 P CB 0.103 31.794 31.700 -0.015 0.000 0.787 166 E N -0.564 119.625 120.200 -0.018 0.000 2.077 166 E HA -0.145 4.203 4.350 -0.003 0.000 0.193 166 E C 1.748 178.333 176.600 -0.025 0.000 0.989 166 E CA 1.159 57.546 56.400 -0.021 0.000 0.800 166 E CB -0.463 29.225 29.700 -0.020 0.000 0.746 166 E HN -0.054 nan 8.360 nan 0.000 0.452 167 V N 0.972 120.871 119.914 -0.025 0.000 2.307 167 V HA -0.217 3.901 4.120 -0.003 0.000 0.245 167 V C 2.419 178.516 176.094 0.005 0.000 1.045 167 V CA 1.689 63.970 62.300 -0.031 0.000 1.024 167 V CB -0.808 30.991 31.823 -0.041 0.000 0.651 167 V HN 0.471 nan 8.190 nan 0.000 0.449 168 A N -0.248 122.576 122.820 0.007 0.000 1.908 168 A HA -0.238 4.080 4.320 -0.003 0.000 0.218 168 A C 2.492 180.129 177.584 0.088 0.000 1.181 168 A CA 2.461 54.532 52.037 0.057 0.000 0.627 168 A CB -0.771 18.238 19.000 0.015 0.000 0.818 168 A HN 0.504 nan 8.150 nan 0.000 0.445 169 S N -0.722 114.991 115.700 0.021 0.000 2.368 169 S HA -0.114 4.354 4.470 -0.003 0.000 0.224 169 S C 2.054 176.633 174.600 -0.036 0.000 1.029 169 S CA 1.729 59.923 58.200 -0.009 0.000 0.988 169 S CB -0.482 62.704 63.200 -0.023 0.000 0.838 169 S HN 0.708 nan 8.310 nan 0.000 0.462 170 T N 1.836 116.367 114.554 -0.039 0.000 2.777 170 T HA -0.043 4.305 4.350 -0.003 0.000 0.266 170 T C 1.445 176.086 174.700 -0.098 0.000 1.040 170 T CA 1.138 63.183 62.100 -0.091 0.000 1.141 170 T CB -0.423 68.377 68.868 -0.113 0.000 0.868 170 T HN 0.451 nan 8.240 nan 0.000 0.444 171 F N 2.302 122.168 119.950 -0.139 0.000 2.095 171 F HA -0.105 4.421 4.527 -0.001 0.000 0.298 171 F C 2.074 177.817 175.800 -0.096 0.000 1.104 171 F CA 1.361 59.289 58.000 -0.119 0.000 1.232 171 F CB -0.262 38.680 39.000 -0.096 0.000 0.987 171 F HN -0.011 nan 8.300 nan 0.000 0.475 172 K N -0.047 120.168 120.400 -0.310 0.000 2.097 172 K HA -0.115 4.203 4.320 -0.003 0.000 0.206 172 K C 2.042 178.435 176.600 -0.345 0.000 1.049 172 K CA 1.520 57.567 56.287 -0.399 0.000 0.933 172 K CB -0.479 31.940 32.500 -0.135 0.000 0.717 172 K HN 0.222 nan 8.250 nan 0.000 0.442 173 V N 1.932 121.698 119.914 -0.247 0.000 2.295 173 V HA -0.252 3.866 4.120 -0.003 0.000 0.246 173 V C 2.229 178.174 176.094 -0.248 0.000 1.049 173 V CA 1.657 63.838 62.300 -0.199 0.000 1.024 173 V CB -0.447 31.282 31.823 -0.157 0.000 0.648 173 V HN 0.267 nan 8.190 nan 0.000 0.447 174 L N -0.301 120.715 121.223 -0.345 0.000 2.046 174 L HA -0.188 4.150 4.340 -0.003 0.000 0.208 174 L C 2.755 179.466 176.870 -0.266 0.000 1.077 174 L CA 1.869 56.476 54.840 -0.389 0.000 0.747 174 L CB -0.678 41.046 42.059 -0.559 0.000 0.896 174 L HN 0.290 nan 8.230 nan 0.000 0.432 175 R N 0.467 120.670 120.500 -0.495 0.000 2.083 175 R HA -0.186 4.152 4.340 -0.003 0.000 0.237 175 R C 2.047 178.219 176.300 -0.214 0.000 1.137 175 R CA 1.949 57.779 56.100 -0.450 0.000 0.951 175 R CB -0.163 29.626 30.300 -0.852 0.000 0.851 175 R HN 0.371 nan 8.270 nan 0.000 0.434 176 N N 0.176 118.764 118.700 -0.188 0.000 2.142 176 N HA -0.115 4.623 4.740 -0.003 0.000 0.186 176 N C 1.781 177.263 175.510 -0.047 0.000 1.023 176 N CA 1.173 54.170 53.050 -0.089 0.000 0.852 176 N CB -0.341 38.098 38.487 -0.080 0.000 0.998 176 N HN 0.035 nan 8.380 nan 0.000 0.424 177 V N 0.839 120.735 119.914 -0.031 0.000 2.343 177 V HA -0.220 3.898 4.120 -0.003 0.000 0.247 177 V C 2.117 178.281 176.094 0.117 0.000 1.051 177 V CA 1.809 64.144 62.300 0.059 0.000 1.036 177 V CB -0.858 31.020 31.823 0.092 0.000 0.654 177 V HN 0.365 nan 8.190 nan 0.000 0.451 178 T N -0.164 114.426 114.554 0.059 0.000 2.708 178 T HA -0.166 4.182 4.350 -0.003 0.000 0.266 178 T C 1.945 176.563 174.700 -0.137 0.000 1.037 178 T CA 1.722 63.764 62.100 -0.096 0.000 1.146 178 T CB -0.240 68.434 68.868 -0.323 0.000 0.865 178 T HN 0.269 nan 8.240 nan 0.000 0.435 179 V N 1.272 121.113 119.914 -0.121 0.000 2.255 179 V HA -0.165 3.953 4.120 -0.003 0.000 0.247 179 V C 2.677 178.788 176.094 0.028 0.000 1.051 179 V CA 1.473 63.724 62.300 -0.081 0.000 1.018 179 V CB -0.772 30.972 31.823 -0.132 0.000 0.641 179 V HN 0.306 nan 8.190 nan 0.000 0.445 180 V N -0.244 119.692 119.914 0.037 0.000 2.295 180 V HA -0.259 3.859 4.120 -0.003 0.000 0.246 180 V C 2.271 178.452 176.094 0.146 0.000 1.049 180 V CA 2.145 64.485 62.300 0.065 0.000 1.024 180 V CB -0.555 31.293 31.823 0.041 0.000 0.648 180 V HN 0.433 nan 8.190 nan 0.000 0.447 181 L N -2.014 119.345 121.223 0.228 0.000 2.044 181 L HA -0.136 4.202 4.340 -0.003 0.000 0.205 181 L C 2.460 179.624 176.870 0.489 0.000 1.075 181 L CA 1.622 56.655 54.840 0.323 0.000 0.747 181 L CB -0.609 41.685 42.059 0.391 0.000 0.903 181 L HN 0.368 nan 8.230 nan 0.000 0.435 182 W N 0.511 121.918 121.300 0.179 0.000 2.374 182 W HA -0.159 4.497 4.660 -0.006 0.000 0.288 182 W C 3.051 179.674 176.519 0.173 0.000 1.218 182 W CA 1.347 58.783 57.345 0.152 0.000 1.245 182 W CB -1.012 28.436 29.460 -0.021 0.000 1.126 182 W HN 0.255 nan 8.180 nan 0.000 0.545 183 S N -0.541 115.356 115.700 0.329 0.000 2.481 183 S HA 0.046 4.514 4.470 -0.003 0.000 0.231 183 S C 1.878 176.598 174.600 0.199 0.000 0.996 183 S CA 0.909 59.233 58.200 0.206 0.000 0.942 183 S CB -0.566 62.705 63.200 0.118 0.000 0.768 183 S HN 0.097 nan 8.310 nan 0.000 0.520 184 A N 0.510 123.452 122.820 0.203 0.000 1.970 184 A HA 0.176 4.494 4.320 -0.003 0.000 0.216 184 A C 1.827 179.498 177.584 0.146 0.000 1.170 184 A CA 0.692 52.797 52.037 0.113 0.000 0.645 184 A CB -0.940 18.062 19.000 0.003 0.000 0.816 184 A HN 0.528 nan 8.150 nan 0.000 0.447 185 Y N 0.835 121.210 120.300 0.125 0.000 2.114 185 Y HA -0.161 4.389 4.550 0.001 0.000 0.282 185 Y C -0.065 176.032 175.900 0.328 0.000 1.165 185 Y CA 2.357 60.578 58.100 0.202 0.000 1.148 185 Y CB -1.365 37.067 38.460 -0.047 0.000 0.972 185 Y HN 0.335 nan 8.280 nan 0.000 0.504 186 P HA -0.128 nan 4.420 nan 0.000 0.218 186 P C 1.697 179.438 177.300 0.735 0.000 1.149 186 P CA 1.602 65.040 63.100 0.564 0.000 0.817 186 P CB -0.050 31.807 31.700 0.261 0.000 0.785 187 V N 0.054 120.240 119.914 0.453 0.000 2.379 187 V HA -0.159 3.959 4.120 -0.003 0.000 0.245 187 V C 2.794 179.040 176.094 0.253 0.000 1.044 187 V CA 1.477 63.975 62.300 0.329 0.000 1.036 187 V CB -1.181 30.759 31.823 0.195 0.000 0.664 187 V HN -0.066 nan 8.190 nan 0.000 0.453 188 V N -1.139 118.879 119.914 0.174 0.000 2.332 188 V HA -0.306 3.812 4.120 -0.003 0.000 0.248 188 V C 2.016 178.234 176.094 0.207 0.000 1.055 188 V CA 2.413 64.711 62.300 -0.004 0.000 1.038 188 V CB -0.745 30.822 31.823 -0.427 0.000 0.651 188 V HN 0.756 nan 8.190 nan 0.000 0.450 189 W N 0.074 121.566 121.300 0.321 0.000 2.355 189 W HA -0.210 4.447 4.660 -0.005 0.000 0.309 189 W C 2.264 178.932 176.519 0.248 0.000 1.206 189 W CA 1.695 59.302 57.345 0.437 0.000 1.284 189 W CB -0.208 29.632 29.460 0.633 0.000 1.145 189 W HN 0.191 nan 8.180 nan 0.000 0.502 190 L N 1.349 122.933 121.223 0.603 0.000 2.042 190 L HA -0.181 4.157 4.340 -0.003 0.000 0.210 190 L C 2.207 179.184 176.870 0.179 0.000 1.076 190 L CA 2.385 57.382 54.840 0.262 0.000 0.749 190 L CB -0.844 41.185 42.059 -0.051 0.000 0.893 190 L HN 0.318 nan 8.230 nan 0.000 0.432 191 I N -4.156 116.494 120.570 0.133 0.000 3.783 191 I HA 0.357 4.525 4.170 -0.003 0.000 0.310 191 I C 1.234 177.384 176.117 0.055 0.000 1.274 191 I CA 0.288 61.630 61.300 0.071 0.000 1.294 191 I CB -0.700 37.322 38.000 0.037 0.000 1.051 191 I HN 0.128 nan 8.210 nan 0.000 0.435 192 G N 0.904 109.731 108.800 0.045 0.000 2.641 192 G HA2 0.243 4.201 3.960 -0.003 0.000 0.239 192 G HA3 0.243 4.201 3.960 -0.003 0.000 0.239 192 G C 0.628 175.534 174.900 0.010 0.000 1.402 192 G CA 0.203 45.312 45.100 0.014 0.000 1.046 192 G HN 0.175 nan 8.290 nan 0.000 0.565 193 S N -0.201 115.510 115.700 0.018 0.000 2.400 193 S HA -0.111 4.357 4.470 -0.003 0.000 0.232 193 S C 1.989 176.585 174.600 -0.007 0.000 1.025 193 S CA 1.825 60.046 58.200 0.035 0.000 0.993 193 S CB -0.169 63.076 63.200 0.074 0.000 0.808 193 S HN 0.605 nan 8.310 nan 0.000 0.478 194 E N 0.676 120.718 120.200 -0.262 0.000 2.299 194 E HA 0.181 4.529 4.350 -0.003 0.000 0.193 194 E C 1.626 177.712 176.600 -0.857 0.000 0.998 194 E CA 0.692 56.683 56.400 -0.682 0.000 0.851 194 E CB -0.161 28.628 29.700 -1.519 0.000 0.795 194 E HN 0.495 nan 8.360 nan 0.000 0.492 195 G N -0.113 108.428 108.800 -0.432 0.000 3.110 195 G HA2 0.358 4.316 3.960 -0.003 0.000 0.207 195 G HA3 0.358 4.316 3.960 -0.003 0.000 0.207 195 G C 1.091 176.230 174.900 0.398 0.000 1.841 195 G CA 0.082 45.152 45.100 -0.051 0.000 0.751 195 G HN 0.184 nan 8.290 nan 0.000 0.771 196 A N -0.678 122.366 122.820 0.374 0.000 2.119 196 A HA 0.395 4.713 4.320 -0.003 0.000 0.217 196 A C 2.027 179.768 177.584 0.262 0.000 1.153 196 A CA 1.719 53.949 52.037 0.322 0.000 0.692 196 A CB -0.841 18.235 19.000 0.127 0.000 0.799 196 A HN 2.200 nan 8.150 nan 0.000 0.458 197 G N -0.960 107.955 108.800 0.191 0.000 2.198 197 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.260 197 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.260 197 G C 0.685 175.634 174.900 0.081 0.000 1.025 197 G CA 0.638 45.815 45.100 0.127 0.000 0.769 197 G HN 0.471 nan 8.290 nan 0.000 0.507 198 I N -0.705 119.906 120.570 0.068 0.000 2.339 198 I HA 0.023 4.191 4.170 -0.003 0.000 0.245 198 I C 1.379 177.511 176.117 0.024 0.000 1.096 198 I CA 0.725 62.049 61.300 0.040 0.000 1.408 198 I CB -0.084 37.934 38.000 0.030 0.000 1.092 198 I HN 0.074 nan 8.210 nan 0.000 0.423 199 V N 3.806 123.730 119.914 0.016 0.000 2.432 199 V HA 0.190 4.308 4.120 -0.003 0.000 0.271 199 V C -2.023 174.078 176.094 0.011 0.000 1.046 199 V CA -1.556 60.743 62.300 -0.002 0.000 0.945 199 V CB 0.405 32.210 31.823 -0.031 0.000 0.992 199 V HN 0.063 nan 8.190 nan 0.000 0.471 200 P HA 0.047 nan 4.420 nan 0.000 0.270 200 P C 0.766 178.096 177.300 0.051 0.000 1.223 200 P CA -0.376 62.745 63.100 0.036 0.000 0.785 200 P CB 0.881 32.605 31.700 0.039 0.000 0.923 201 L N 2.564 123.835 121.223 0.079 0.000 2.079 201 L HA -0.221 4.117 4.340 -0.003 0.000 0.210 201 L C 2.093 179.052 176.870 0.149 0.000 1.081 201 L CA 2.083 56.999 54.840 0.127 0.000 0.752 201 L CB -1.458 40.693 42.059 0.154 0.000 0.896 201 L HN 0.453 nan 8.230 nan 0.000 0.433 202 N N -0.013 118.776 118.700 0.148 0.000 2.069 202 N HA -0.248 4.490 4.740 -0.003 0.000 0.191 202 N C 1.713 177.315 175.510 0.154 0.000 1.031 202 N CA 2.247 55.422 53.050 0.208 0.000 0.852 202 N CB -0.731 37.878 38.487 0.204 0.000 1.018 202 N HN 0.342 nan 8.380 nan 0.000 0.423 203 I N 1.601 122.201 120.570 0.050 0.000 2.286 203 I HA -0.100 4.068 4.170 -0.003 0.000 0.245 203 I C 2.583 178.617 176.117 -0.138 0.000 1.104 203 I CA 0.804 62.059 61.300 -0.075 0.000 1.397 203 I CB -1.360 36.603 38.000 -0.062 0.000 1.072 203 I HN 0.344 nan 8.210 nan 0.000 0.417 204 E N 0.905 121.059 120.200 -0.076 0.000 2.085 204 E HA -0.220 4.128 4.350 -0.003 0.000 0.194 204 E C 2.012 178.560 176.600 -0.087 0.000 0.994 204 E CA 2.118 58.435 56.400 -0.138 0.000 0.801 204 E CB 0.112 29.790 29.700 -0.036 0.000 0.743 204 E HN 0.380 nan 8.360 nan 0.000 0.453 205 T N 1.469 116.056 114.554 0.056 0.000 2.746 205 T HA -0.159 4.189 4.350 -0.003 0.000 0.267 205 T C 1.735 176.455 174.700 0.033 0.000 1.039 205 T CA 1.101 63.285 62.100 0.140 0.000 1.142 205 T CB -0.324 68.655 68.868 0.184 0.000 0.866 205 T HN 0.147 nan 8.240 nan 0.000 0.444 206 L N 1.323 122.379 121.223 -0.277 0.000 1.990 206 L HA -0.074 4.264 4.340 -0.003 0.000 0.213 206 L C 2.150 178.804 176.870 -0.360 0.000 1.072 206 L CA 1.715 56.149 54.840 -0.677 0.000 0.755 206 L CB -0.944 40.401 42.059 -1.190 0.000 0.889 206 L HN 0.264 nan 8.230 nan 0.000 0.432 207 L N -1.825 119.215 121.223 -0.304 0.000 1.989 207 L HA -0.239 4.099 4.340 -0.003 0.000 0.211 207 L C 2.497 179.263 176.870 -0.173 0.000 1.071 207 L CA 1.380 56.052 54.840 -0.280 0.000 0.749 207 L CB -0.795 41.042 42.059 -0.369 0.000 0.890 207 L HN 0.191 nan 8.230 nan 0.000 0.431 208 F N -0.545 119.371 119.950 -0.058 0.000 2.216 208 F HA -0.240 4.287 4.527 -0.000 0.000 0.300 208 F C 2.572 178.450 175.800 0.132 0.000 1.085 208 F CA 1.242 59.261 58.000 0.032 0.000 1.326 208 F CB -0.567 38.539 39.000 0.177 0.000 1.027 208 F HN 0.065 nan 8.300 nan 0.000 0.497 209 M N -0.506 119.270 119.600 0.293 0.000 2.086 209 M HA -0.184 4.294 4.480 -0.003 0.000 0.261 209 M C 2.106 178.468 176.300 0.103 0.000 1.067 209 M CA 1.682 57.121 55.300 0.232 0.000 1.116 209 M CB -0.347 32.356 32.600 0.172 0.000 1.348 209 M HN -0.000 nan 8.290 nan 0.000 0.407 210 V N 1.277 121.198 119.914 0.013 0.000 2.295 210 V HA -0.303 3.815 4.120 -0.003 0.000 0.246 210 V C 2.447 178.565 176.094 0.040 0.000 1.049 210 V CA 1.740 64.033 62.300 -0.011 0.000 1.024 210 V CB -0.733 31.040 31.823 -0.084 0.000 0.648 210 V HN 0.521 nan 8.190 nan 0.000 0.447 211 L N -0.359 120.882 121.223 0.029 0.000 2.017 211 L HA -0.199 4.139 4.340 -0.003 0.000 0.208 211 L C 2.430 179.436 176.870 0.227 0.000 1.073 211 L CA 1.764 56.635 54.840 0.050 0.000 0.745 211 L CB -0.811 41.100 42.059 -0.246 0.000 0.894 211 L HN 0.327 nan 8.230 nan 0.000 0.432 212 D N -0.237 120.349 120.400 0.311 0.000 2.084 212 D HA -0.153 4.485 4.640 -0.003 0.000 0.194 212 D C 2.340 178.784 176.300 0.240 0.000 0.990 212 D CA 1.221 55.446 54.000 0.374 0.000 0.826 212 D CB -0.335 40.754 40.800 0.482 0.000 0.971 212 D HN 0.052 nan 8.370 nan 0.000 0.453 213 V N 0.970 120.976 119.914 0.153 0.000 2.287 213 V HA -0.246 3.872 4.120 -0.003 0.000 0.248 213 V C 2.484 178.667 176.094 0.148 0.000 1.053 213 V CA 1.904 64.266 62.300 0.104 0.000 1.027 213 V CB -0.612 31.232 31.823 0.035 0.000 0.646 213 V HN 0.143 nan 8.190 nan 0.000 0.447 214 S N 0.388 116.178 115.700 0.151 0.000 2.382 214 S HA -0.146 4.322 4.470 -0.003 0.000 0.228 214 S C 2.098 176.846 174.600 0.247 0.000 1.027 214 S CA 1.397 59.700 58.200 0.172 0.000 0.991 214 S CB -0.457 62.827 63.200 0.139 0.000 0.823 214 S HN 0.667 nan 8.310 nan 0.000 0.469 215 A N 0.881 123.862 122.820 0.268 0.000 2.119 215 A HA 0.074 4.392 4.320 -0.003 0.000 0.216 215 A C 1.964 179.699 177.584 0.252 0.000 1.152 215 A CA 0.876 53.097 52.037 0.308 0.000 0.708 215 A CB -0.038 19.143 19.000 0.301 0.000 0.805 215 A HN 0.423 nan 8.150 nan 0.000 0.460 216 K N -1.384 119.168 120.400 0.254 0.000 2.313 216 K HA 0.178 4.496 4.320 -0.003 0.000 0.215 216 K C 1.697 178.524 176.600 0.378 0.000 1.109 216 K CA 0.815 57.254 56.287 0.254 0.000 0.895 216 K CB -0.057 32.576 32.500 0.221 0.000 1.234 216 K HN 0.135 nan 8.250 nan 0.000 0.463 217 V N 1.337 121.440 119.914 0.315 0.000 2.407 217 V HA -0.097 4.021 4.120 -0.003 0.000 0.245 217 V C 2.281 178.612 176.094 0.396 0.000 1.041 217 V CA 2.197 64.710 62.300 0.355 0.000 1.040 217 V CB -0.767 31.131 31.823 0.125 0.000 0.671 217 V HN 0.527 nan 8.190 nan 0.000 0.455 218 G N -0.515 108.459 108.800 0.290 0.000 2.433 218 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.216 218 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.216 218 G C 1.576 176.635 174.900 0.265 0.000 1.186 218 G CA 1.046 46.290 45.100 0.241 0.000 0.779 218 G HN 0.440 nan 8.290 nan 0.000 0.543 219 F N 2.394 122.432 119.950 0.147 0.000 2.091 219 F HA -0.075 4.449 4.527 -0.005 0.000 0.299 219 F C 2.628 178.464 175.800 0.060 0.000 1.103 219 F CA 2.012 60.074 58.000 0.104 0.000 1.228 219 F CB -0.520 38.565 39.000 0.141 0.000 0.984 219 F HN 0.128 nan 8.300 nan 0.000 0.477 220 G N 0.423 109.491 108.800 0.447 0.000 2.418 220 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.217 220 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.217 220 G C 1.779 176.588 174.900 -0.153 0.000 1.158 220 G CA 1.095 46.233 45.100 0.063 0.000 0.771 220 G HN 0.441 nan 8.290 nan 0.000 0.545 221 L N 0.050 121.397 121.223 0.206 0.000 2.012 221 L HA -0.080 4.258 4.340 -0.003 0.000 0.210 221 L C 2.878 179.762 176.870 0.023 0.000 1.073 221 L CA 0.880 55.838 54.840 0.197 0.000 0.748 221 L CB -0.374 41.847 42.059 0.270 0.000 0.891 221 L HN 0.210 nan 8.230 nan 0.000 0.431 222 I N -0.718 119.831 120.570 -0.036 0.000 2.127 222 I HA -0.320 3.848 4.170 -0.003 0.000 0.241 222 I C 2.465 178.459 176.117 -0.205 0.000 1.075 222 I CA 1.192 62.419 61.300 -0.122 0.000 1.334 222 I CB -0.288 37.606 38.000 -0.177 0.000 1.040 222 I HN 0.220 nan 8.210 nan 0.000 0.405 223 L N 0.707 121.745 121.223 -0.308 0.000 2.027 223 L HA -0.128 4.210 4.340 -0.003 0.000 0.206 223 L C 2.148 178.813 176.870 -0.341 0.000 1.074 223 L CA 1.874 56.495 54.840 -0.366 0.000 0.745 223 L CB -0.453 41.372 42.059 -0.391 0.000 0.898 223 L HN 0.132 nan 8.230 nan 0.000 0.433 224 L N -0.940 120.062 121.223 -0.368 0.000 2.478 224 L HA -0.005 4.333 4.340 -0.003 0.000 0.223 224 L C 2.343 179.131 176.870 -0.138 0.000 1.140 224 L CA 0.359 54.931 54.840 -0.447 0.000 0.842 224 L CB -0.422 41.185 42.059 -0.753 0.000 0.953 224 L HN 0.219 nan 8.230 nan 0.000 0.452 225 R N -0.754 119.710 120.500 -0.059 0.000 2.276 225 R HA 0.079 4.417 4.340 -0.003 0.000 0.196 225 R C 1.007 177.321 176.300 0.024 0.000 0.961 225 R CA -0.060 56.062 56.100 0.037 0.000 1.024 225 R CB 0.341 30.668 30.300 0.045 0.000 0.940 225 R HN 0.103 nan 8.270 nan 0.000 0.480 226 S N 0.107 115.788 115.700 -0.032 0.000 2.610 226 S HA 0.159 4.627 4.470 -0.003 0.000 0.273 226 S C 1.050 175.687 174.600 0.063 0.000 1.274 226 S CA -0.581 57.602 58.200 -0.029 0.000 1.023 226 S CB 1.172 64.306 63.200 -0.109 0.000 0.962 226 S HN 0.169 nan 8.310 nan 0.000 0.523 227 R N 2.380 122.912 120.500 0.053 0.000 2.276 227 R HA 0.048 4.386 4.340 -0.003 0.000 0.203 227 R C 2.098 178.484 176.300 0.144 0.000 1.017 227 R CA 0.860 57.031 56.100 0.118 0.000 1.010 227 R CB -0.416 29.887 30.300 0.004 0.000 0.900 227 R HN 0.677 nan 8.270 nan 0.000 0.469 228 A N 2.033 124.855 122.820 0.002 0.000 2.070 228 A HA -0.126 4.192 4.320 -0.003 0.000 0.220 228 A C 2.116 179.593 177.584 -0.178 0.000 1.159 228 A CA 1.091 53.078 52.037 -0.084 0.000 0.656 228 A CB -0.552 18.356 19.000 -0.153 0.000 0.800 228 A HN 0.474 nan 8.150 nan 0.000 0.453 229 I N -5.040 115.372 120.570 -0.263 0.000 3.251 229 I HA 0.214 4.382 4.170 -0.003 0.000 0.277 229 I C 0.002 175.980 176.117 -0.230 0.000 1.268 229 I CA -0.202 60.791 61.300 -0.512 0.000 1.449 229 I CB -0.196 37.389 38.000 -0.691 0.000 1.083 229 I HN 0.028 nan 8.210 nan 0.000 0.464 230 F N 2.419 122.361 119.950 -0.013 0.000 2.399 230 F HA 0.627 5.151 4.527 -0.004 0.000 0.342 230 F C 1.266 177.094 175.800 0.047 0.000 1.106 230 F CA -0.220 57.806 58.000 0.042 0.000 1.196 230 F CB 1.010 40.024 39.000 0.023 0.000 1.163 230 F HN -0.067 nan 8.300 nan 0.000 0.547 231 G N 0.000 108.922 108.800 0.203 0.000 5.446 231 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 231 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 231 G CA 0.000 45.178 45.100 0.129 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925