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 1pxr_1_A DATA FIRST_RESID 6 DATA SEQUENCE GRPEWIWLAL GTALMGLGTL YFLVKGMGVS DPDAKKFYAI TTLVAAIAFT DATA SEQUENCE MYLSMLLGYG LTMVPFGGEQ NPIYWARYAD WLFTTPLLLL DLALLVDADQ DATA SEQUENCE GTILALVGAD 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 3.959 3.960 -0.001 0.000 0.244 6 G C 0.000 175.006 174.900 0.177 0.000 0.946 6 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 7 R N 1.596 122.216 120.500 0.200 0.000 2.640 7 R HA 0.136 4.475 4.340 -0.001 0.000 0.270 7 R C -1.498 174.988 176.300 0.309 0.000 1.024 7 R CA -1.044 55.191 56.100 0.225 0.000 1.085 7 R CB 0.989 31.409 30.300 0.200 0.000 0.963 7 R HN 0.120 nan 8.270 nan 0.000 0.426 8 P HA -0.233 nan 4.420 nan 0.000 0.218 8 P C 0.745 178.067 177.300 0.036 0.000 1.146 8 P CA 1.295 64.452 63.100 0.095 0.000 0.813 8 P CB 0.150 31.904 31.700 0.091 0.000 0.778 9 E N -0.641 119.643 120.200 0.139 0.000 2.474 9 E HA -0.103 4.247 4.350 -0.001 0.000 0.194 9 E C 1.751 178.403 176.600 0.088 0.000 1.041 9 E CA 0.144 56.648 56.400 0.173 0.000 0.874 9 E CB -1.274 28.580 29.700 0.256 0.000 0.914 9 E HN 0.528 nan 8.360 nan 0.000 0.498 10 W N 1.277 122.591 121.300 0.025 0.000 2.350 10 W HA -0.168 4.492 4.660 -0.001 0.000 0.289 10 W C 1.388 177.860 176.519 -0.079 0.000 1.215 10 W CA 0.433 57.770 57.345 -0.014 0.000 1.236 10 W CB -0.648 28.801 29.460 -0.019 0.000 1.130 10 W HN 0.032 nan 8.180 nan 0.000 0.541 11 I N 0.743 120.617 120.570 -1.159 0.000 2.394 11 I HA -0.128 4.041 4.170 -0.001 0.000 0.251 11 I C 2.007 177.689 176.117 -0.724 0.000 1.136 11 I CA 1.284 61.764 61.300 -1.367 0.000 1.425 11 I CB -0.761 36.232 38.000 -1.678 0.000 1.079 11 I HN 0.012 nan 8.210 nan 0.000 0.425 12 W N -0.283 120.918 121.300 -0.166 0.000 2.518 12 W HA 0.031 4.690 4.660 -0.001 0.000 0.273 12 W C 2.225 178.799 176.519 0.092 0.000 1.247 12 W CA 0.149 57.476 57.345 -0.029 0.000 1.288 12 W CB -0.281 29.176 29.460 -0.006 0.000 1.107 12 W HN 0.034 nan 8.180 nan 0.000 0.586 13 L N -0.043 121.345 121.223 0.275 0.000 2.156 13 L HA -0.062 4.278 4.340 -0.001 0.000 0.208 13 L C 2.614 179.664 176.870 0.301 0.000 1.095 13 L CA 1.053 56.089 54.840 0.326 0.000 0.770 13 L CB -0.947 41.212 42.059 0.166 0.000 0.914 13 L HN -0.017 nan 8.230 nan 0.000 0.439 14 A N -0.236 122.720 122.820 0.226 0.000 1.929 14 A HA -0.117 4.203 4.320 -0.001 0.000 0.216 14 A C 2.262 179.926 177.584 0.135 0.000 1.176 14 A CA 1.000 53.161 52.037 0.207 0.000 0.628 14 A CB -0.452 18.725 19.000 0.296 0.000 0.816 14 A HN 0.345 nan 8.150 nan 0.000 0.444 15 L N -0.769 120.514 121.223 0.100 0.000 2.109 15 L HA -0.052 4.288 4.340 -0.001 0.000 0.207 15 L C 2.525 179.427 176.870 0.053 0.000 1.086 15 L CA 1.204 56.096 54.840 0.088 0.000 0.760 15 L CB -0.521 41.625 42.059 0.144 0.000 0.910 15 L HN 0.477 nan 8.230 nan 0.000 0.437 16 G N -1.280 107.532 108.800 0.020 0.000 2.402 16 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 16 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 16 G C 1.455 176.174 174.900 -0.302 0.000 1.162 16 G CA 1.084 45.974 45.100 -0.351 0.000 0.777 16 G HN 0.292 nan 8.290 nan 0.000 0.539 17 T N 1.690 116.240 114.554 -0.006 0.000 2.708 17 T HA -0.010 4.339 4.350 -0.001 0.000 0.266 17 T C 2.827 177.691 174.700 0.273 0.000 1.037 17 T CA 1.579 63.770 62.100 0.152 0.000 1.146 17 T CB -0.378 68.566 68.868 0.127 0.000 0.865 17 T HN 0.361 nan 8.240 nan 0.000 0.435 18 A N 1.276 124.192 122.820 0.161 0.000 1.877 18 A HA 0.009 4.329 4.320 -0.001 0.000 0.216 18 A C 2.322 179.942 177.584 0.060 0.000 1.186 18 A CA 1.230 53.342 52.037 0.124 0.000 0.620 18 A CB -0.849 18.200 19.000 0.081 0.000 0.822 18 A HN 0.474 nan 8.150 nan 0.000 0.443 19 L N -1.110 120.126 121.223 0.023 0.000 2.093 19 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 19 L C 2.775 179.635 176.870 -0.016 0.000 1.085 19 L CA 0.963 55.795 54.840 -0.012 0.000 0.755 19 L CB -0.540 41.507 42.059 -0.020 0.000 0.904 19 L HN 0.345 nan 8.230 nan 0.000 0.435 20 M N -0.331 119.281 119.600 0.021 0.000 2.175 20 M HA -0.053 4.426 4.480 -0.001 0.000 0.264 20 M C 2.390 178.703 176.300 0.021 0.000 1.063 20 M CA 1.663 57.009 55.300 0.077 0.000 1.119 20 M CB -1.672 31.027 32.600 0.165 0.000 1.377 20 M HN 0.270 nan 8.290 nan 0.000 0.415 21 G N 0.529 109.326 108.800 -0.005 0.000 2.433 21 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.216 21 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.216 21 G C 1.686 176.393 174.900 -0.322 0.000 1.186 21 G CA 0.473 45.259 45.100 -0.523 0.000 0.779 21 G HN 0.391 nan 8.290 nan 0.000 0.543 22 L N 0.835 121.954 121.223 -0.174 0.000 2.046 22 L HA -0.002 4.337 4.340 -0.001 0.000 0.208 22 L C 3.179 179.930 176.870 -0.197 0.000 1.077 22 L CA 1.045 55.795 54.840 -0.150 0.000 0.747 22 L CB -0.701 41.293 42.059 -0.108 0.000 0.896 22 L HN 0.336 nan 8.230 nan 0.000 0.432 23 G N -0.797 107.858 108.800 -0.242 0.000 2.418 23 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.217 23 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.217 23 G C 1.573 176.123 174.900 -0.583 0.000 1.158 23 G CA 1.229 46.032 45.100 -0.494 0.000 0.771 23 G HN 0.273 nan 8.290 nan 0.000 0.545 24 T N 1.566 115.983 114.554 -0.229 0.000 2.652 24 T HA -0.096 4.254 4.350 -0.001 0.000 0.267 24 T C 2.431 177.095 174.700 -0.060 0.000 1.039 24 T CA 1.169 63.230 62.100 -0.065 0.000 1.153 24 T CB -0.281 68.526 68.868 -0.101 0.000 0.863 24 T HN 0.160 nan 8.240 nan 0.000 0.428 25 L N -0.513 120.639 121.223 -0.118 0.000 2.012 25 L HA -0.135 4.205 4.340 -0.001 0.000 0.210 25 L C 2.434 179.311 176.870 0.013 0.000 1.073 25 L CA 1.708 56.514 54.840 -0.057 0.000 0.748 25 L CB -0.662 41.354 42.059 -0.072 0.000 0.891 25 L HN 0.247 nan 8.230 nan 0.000 0.431 26 Y N 0.223 120.432 120.300 -0.151 0.000 2.181 26 Y HA -0.270 4.279 4.550 -0.001 0.000 0.288 26 Y C 2.361 178.319 175.900 0.096 0.000 1.146 26 Y CA 1.289 59.337 58.100 -0.086 0.000 1.164 26 Y CB -0.346 38.001 38.460 -0.189 0.000 0.982 26 Y HN -0.021 nan 8.280 nan 0.000 0.515 27 F N -0.518 119.457 119.950 0.042 0.000 2.171 27 F HA -0.214 4.312 4.527 -0.001 0.000 0.300 27 F C 2.520 178.330 175.800 0.016 0.000 1.090 27 F CA 0.801 58.832 58.000 0.052 0.000 1.293 27 F CB -1.305 37.786 39.000 0.153 0.000 1.013 27 F HN 0.135 nan 8.300 nan 0.000 0.486 28 L N -0.342 120.985 121.223 0.173 0.000 1.994 28 L HA -0.186 4.153 4.340 -0.001 0.000 0.208 28 L C 2.315 179.167 176.870 -0.030 0.000 1.071 28 L CA 1.383 56.263 54.840 0.066 0.000 0.745 28 L CB -0.470 41.614 42.059 0.040 0.000 0.892 28 L HN -0.032 nan 8.230 nan 0.000 0.431 29 V N 0.239 120.122 119.914 -0.051 0.000 2.343 29 V HA -0.318 3.801 4.120 -0.001 0.000 0.247 29 V C 2.555 178.547 176.094 -0.170 0.000 1.051 29 V CA 2.169 64.417 62.300 -0.086 0.000 1.036 29 V CB -0.639 31.157 31.823 -0.046 0.000 0.654 29 V HN 0.466 nan 8.190 nan 0.000 0.451 30 K N 0.215 120.456 120.400 -0.265 0.000 2.103 30 K HA -0.080 4.240 4.320 -0.001 0.000 0.204 30 K C 2.153 178.358 176.600 -0.658 0.000 1.052 30 K CA 1.338 57.405 56.287 -0.367 0.000 0.945 30 K CB -0.476 31.811 32.500 -0.355 0.000 0.722 30 K HN 0.482 nan 8.250 nan 0.000 0.443 31 G N 0.793 109.148 108.800 -0.742 0.000 2.422 31 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.218 31 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.218 31 G C 1.337 175.982 174.900 -0.425 0.000 1.140 31 G CA 0.570 45.102 45.100 -0.948 0.000 0.775 31 G HN 0.229 nan 8.290 nan 0.000 0.545 32 M N 1.232 120.684 119.600 -0.248 0.000 2.374 32 M HA 0.168 4.648 4.480 -0.001 0.000 0.264 32 M C 2.378 178.600 176.300 -0.130 0.000 1.067 32 M CA 1.348 56.565 55.300 -0.139 0.000 1.103 32 M CB -0.068 32.479 32.600 -0.088 0.000 1.402 32 M HN 0.168 nan 8.290 nan 0.000 0.444 33 G N -1.273 107.426 108.800 -0.168 0.000 2.492 33 G HA2 0.101 4.061 3.960 -0.001 0.000 0.214 33 G HA3 0.101 4.061 3.960 -0.001 0.000 0.214 33 G C 0.323 175.166 174.900 -0.094 0.000 1.147 33 G CA -0.174 44.860 45.100 -0.111 0.000 0.809 33 G HN 0.233 nan 8.290 nan 0.000 0.533 34 V N 1.981 121.801 119.914 -0.158 0.000 2.655 34 V HA 0.166 4.285 4.120 -0.001 0.000 0.300 34 V C 1.582 177.659 176.094 -0.027 0.000 1.044 34 V CA 0.850 63.106 62.300 -0.074 0.000 1.095 34 V CB 1.509 33.252 31.823 -0.134 0.000 0.952 34 V HN 0.443 nan 8.190 nan 0.000 0.485 35 S N 1.887 117.608 115.700 0.035 0.000 2.483 35 S HA 0.030 4.499 4.470 -0.001 0.000 0.221 35 S C 0.603 175.236 174.600 0.054 0.000 1.030 35 S CA -0.074 58.147 58.200 0.036 0.000 0.925 35 S CB -0.161 63.065 63.200 0.043 0.000 0.795 35 S HN 0.803 nan 8.310 nan 0.000 0.511 36 D N 3.640 124.099 120.400 0.098 0.000 2.493 36 D HA 0.186 4.825 4.640 -0.001 0.000 0.240 36 D C -1.601 174.726 176.300 0.044 0.000 1.142 36 D CA -1.394 52.670 54.000 0.107 0.000 0.872 36 D CB 1.045 41.958 40.800 0.188 0.000 1.173 36 D HN 0.020 nan 8.370 nan 0.000 0.467 37 P HA -0.098 nan 4.420 nan 0.000 0.215 37 P C 0.602 177.895 177.300 -0.012 0.000 1.157 37 P CA 0.938 64.044 63.100 0.009 0.000 0.868 37 P CB 0.228 31.934 31.700 0.009 0.000 0.788 38 D N -0.947 119.452 120.400 -0.001 0.000 2.084 38 D HA -0.126 4.513 4.640 -0.001 0.000 0.194 38 D C 2.078 178.386 176.300 0.014 0.000 0.990 38 D CA 1.540 55.526 54.000 -0.022 0.000 0.826 38 D CB -0.828 40.008 40.800 0.061 0.000 0.971 38 D HN -0.057 nan 8.370 nan 0.000 0.453 39 A N 0.811 123.628 122.820 -0.005 0.000 1.917 39 A HA -0.258 4.061 4.320 -0.001 0.000 0.219 39 A C 2.032 179.724 177.584 0.179 0.000 1.182 39 A CA 1.509 53.530 52.037 -0.025 0.000 0.633 39 A CB -0.427 18.358 19.000 -0.357 0.000 0.819 39 A HN 0.067 nan 8.150 nan 0.000 0.448 40 K N 0.233 120.692 120.400 0.098 0.000 2.063 40 K HA -0.215 4.105 4.320 -0.001 0.000 0.208 40 K C 2.154 178.798 176.600 0.073 0.000 1.048 40 K CA 1.790 58.139 56.287 0.104 0.000 0.928 40 K CB -0.383 32.132 32.500 0.025 0.000 0.713 40 K HN 0.847 nan 8.250 nan 0.000 0.442 41 K N 0.087 120.454 120.400 -0.054 0.000 2.020 41 K HA -0.167 4.152 4.320 -0.001 0.000 0.212 41 K C 2.088 178.600 176.600 -0.148 0.000 1.050 41 K CA 1.756 57.942 56.287 -0.168 0.000 0.929 41 K CB -0.673 31.604 32.500 -0.372 0.000 0.714 41 K HN -0.071 nan 8.250 nan 0.000 0.443 42 F N 0.726 120.646 119.950 -0.050 0.000 2.134 42 F HA -0.113 4.414 4.527 -0.001 0.000 0.299 42 F C 2.365 178.073 175.800 -0.154 0.000 1.097 42 F CA 1.152 59.079 58.000 -0.120 0.000 1.264 42 F CB -0.861 38.003 39.000 -0.226 0.000 1.001 42 F HN -0.031 nan 8.300 nan 0.000 0.479 43 Y N -0.188 120.157 120.300 0.076 0.000 2.181 43 Y HA -0.165 4.384 4.550 -0.001 0.000 0.288 43 Y C 2.498 178.404 175.900 0.010 0.000 1.146 43 Y CA 1.138 59.236 58.100 -0.002 0.000 1.164 43 Y CB -1.035 37.412 38.460 -0.022 0.000 0.982 43 Y HN 0.015 nan 8.280 nan 0.000 0.515 44 A N -0.121 122.798 122.820 0.165 0.000 1.898 44 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 44 A C 2.232 179.868 177.584 0.087 0.000 1.181 44 A CA 1.630 53.729 52.037 0.104 0.000 0.620 44 A CB -0.959 18.075 19.000 0.057 0.000 0.819 44 A HN 0.461 nan 8.150 nan 0.000 0.442 45 I N -0.572 120.041 120.570 0.071 0.000 2.202 45 I HA -0.202 3.967 4.170 -0.001 0.000 0.242 45 I C 2.541 178.716 176.117 0.096 0.000 1.091 45 I CA 1.769 63.116 61.300 0.078 0.000 1.368 45 I CB -0.710 37.336 38.000 0.078 0.000 1.058 45 I HN 0.233 nan 8.210 nan 0.000 0.410 46 T N -0.129 114.467 114.554 0.071 0.000 2.821 46 T HA -0.137 4.212 4.350 -0.001 0.000 0.267 46 T C 1.884 176.648 174.700 0.108 0.000 1.046 46 T CA 1.875 63.987 62.100 0.021 0.000 1.139 46 T CB -0.328 68.421 68.868 -0.200 0.000 0.871 46 T HN 0.352 nan 8.240 nan 0.000 0.454 47 T N 2.282 116.933 114.554 0.162 0.000 2.821 47 T HA 0.123 4.473 4.350 -0.001 0.000 0.267 47 T C 1.898 176.728 174.700 0.218 0.000 1.046 47 T CA 0.483 62.756 62.100 0.289 0.000 1.139 47 T CB -0.327 68.693 68.868 0.254 0.000 0.871 47 T HN 0.201 nan 8.240 nan 0.000 0.454 48 L N 1.095 122.411 121.223 0.156 0.000 2.046 48 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 48 L C 2.482 179.443 176.870 0.151 0.000 1.077 48 L CA 1.283 56.200 54.840 0.128 0.000 0.747 48 L CB -0.392 41.724 42.059 0.095 0.000 0.896 48 L HN 0.140 nan 8.230 nan 0.000 0.432 49 V N 0.162 120.174 119.914 0.163 0.000 2.332 49 V HA -0.318 3.802 4.120 -0.001 0.000 0.248 49 V C 2.753 178.976 176.094 0.214 0.000 1.055 49 V CA 1.851 64.257 62.300 0.176 0.000 1.038 49 V CB -0.887 31.025 31.823 0.147 0.000 0.651 49 V HN 0.582 nan 8.190 nan 0.000 0.450 50 A N -0.355 122.621 122.820 0.260 0.000 1.929 50 A HA -0.004 4.315 4.320 -0.001 0.000 0.216 50 A C 2.405 180.137 177.584 0.246 0.000 1.176 50 A CA 1.763 53.964 52.037 0.273 0.000 0.628 50 A CB -0.676 18.528 19.000 0.341 0.000 0.816 50 A HN 0.555 nan 8.150 nan 0.000 0.444 51 A N 0.075 123.026 122.820 0.218 0.000 1.902 51 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 51 A C 2.095 179.826 177.584 0.246 0.000 1.181 51 A CA 1.534 53.703 52.037 0.219 0.000 0.623 51 A CB -0.581 18.512 19.000 0.155 0.000 0.818 51 A HN 0.494 nan 8.150 nan 0.000 0.443 52 I N -0.412 120.272 120.570 0.189 0.000 2.252 52 I HA -0.235 3.934 4.170 -0.001 0.000 0.245 52 I C 2.951 179.177 176.117 0.181 0.000 1.102 52 I CA 0.937 62.330 61.300 0.154 0.000 1.385 52 I CB -0.324 37.762 38.000 0.143 0.000 1.064 52 I HN 0.355 nan 8.210 nan 0.000 0.414 53 A N 0.869 123.829 122.820 0.233 0.000 1.902 53 A HA -0.258 4.062 4.320 -0.001 0.000 0.217 53 A C 2.237 180.014 177.584 0.321 0.000 1.181 53 A CA 1.427 53.634 52.037 0.284 0.000 0.623 53 A CB -0.983 18.192 19.000 0.293 0.000 0.818 53 A HN 0.447 nan 8.150 nan 0.000 0.443 54 F N 2.173 122.210 119.950 0.145 0.000 2.095 54 F HA -0.237 4.290 4.527 -0.001 0.000 0.298 54 F C 2.723 178.593 175.800 0.118 0.000 1.104 54 F CA 2.648 60.717 58.000 0.115 0.000 1.232 54 F CB -0.873 38.170 39.000 0.072 0.000 0.987 54 F HN 0.345 nan 8.300 nan 0.000 0.475 55 T N -1.566 112.969 114.554 -0.032 0.000 2.788 55 T HA -0.207 4.142 4.350 -0.001 0.000 0.268 55 T C 1.920 176.524 174.700 -0.160 0.000 1.044 55 T CA 1.554 63.549 62.100 -0.175 0.000 1.139 55 T CB -0.428 68.432 68.868 -0.012 0.000 0.867 55 T HN 0.238 nan 8.240 nan 0.000 0.454 56 M N -0.221 119.337 119.600 -0.069 0.000 2.200 56 M HA 0.155 4.634 4.480 -0.001 0.000 0.265 56 M C 2.103 178.290 176.300 -0.189 0.000 1.066 56 M CA 1.063 56.283 55.300 -0.133 0.000 1.127 56 M CB -1.268 31.250 32.600 -0.136 0.000 1.379 56 M HN 0.294 nan 8.290 nan 0.000 0.420 57 Y N 0.425 120.626 120.300 -0.165 0.000 2.242 57 Y HA -0.207 4.343 4.550 -0.001 0.000 0.291 57 Y C 2.350 178.148 175.900 -0.170 0.000 1.137 57 Y CA 1.168 59.181 58.100 -0.145 0.000 1.181 57 Y CB -0.419 38.001 38.460 -0.067 0.000 0.989 57 Y HN 0.090 nan 8.280 nan 0.000 0.527 58 L N -0.906 120.236 121.223 -0.135 0.000 2.056 58 L HA -0.186 4.154 4.340 -0.001 0.000 0.207 58 L C 2.288 179.087 176.870 -0.118 0.000 1.078 58 L CA 1.800 56.515 54.840 -0.208 0.000 0.749 58 L CB -0.985 40.785 42.059 -0.482 0.000 0.901 58 L HN 0.001 nan 8.230 nan 0.000 0.433 59 S N -0.773 114.848 115.700 -0.133 0.000 2.368 59 S HA -0.171 4.298 4.470 -0.001 0.000 0.225 59 S C 1.903 176.519 174.600 0.028 0.000 1.030 59 S CA 1.843 60.006 58.200 -0.062 0.000 0.999 59 S CB -0.277 62.840 63.200 -0.138 0.000 0.844 59 S HN 0.454 nan 8.310 nan 0.000 0.459 60 M N 0.376 119.924 119.600 -0.087 0.000 2.200 60 M HA -0.030 4.450 4.480 -0.001 0.000 0.265 60 M C 2.178 178.473 176.300 -0.009 0.000 1.066 60 M CA 0.934 56.184 55.300 -0.085 0.000 1.127 60 M CB -0.459 31.936 32.600 -0.342 0.000 1.379 60 M HN 0.264 nan 8.290 nan 0.000 0.420 61 L N 0.910 122.128 121.223 -0.008 0.000 2.079 61 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 61 L C 1.755 178.647 176.870 0.037 0.000 1.081 61 L CA 1.821 56.694 54.840 0.055 0.000 0.752 61 L CB -0.418 41.683 42.059 0.071 0.000 0.896 61 L HN 0.270 nan 8.230 nan 0.000 0.433 62 L N -0.702 120.550 121.223 0.047 0.000 2.612 62 L HA 0.278 4.617 4.340 -0.001 0.000 0.230 62 L C 1.411 178.287 176.870 0.009 0.000 1.140 62 L CA 0.525 55.402 54.840 0.062 0.000 0.896 62 L CB -0.633 41.511 42.059 0.140 0.000 1.065 62 L HN 0.545 nan 8.230 nan 0.000 0.447 63 G N -1.520 107.264 108.800 -0.026 0.000 2.163 63 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.213 63 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.213 63 G C -0.096 174.590 174.900 -0.357 0.000 0.991 63 G CA -0.513 44.476 45.100 -0.184 0.000 0.653 63 G HN 0.230 nan 8.290 nan 0.000 0.518 64 Y N -0.467 119.793 120.300 -0.067 0.000 2.545 64 Y HA 0.508 5.058 4.550 -0.001 0.000 0.324 64 Y C 1.622 177.364 175.900 -0.263 0.000 1.220 64 Y CA 0.198 58.219 58.100 -0.132 0.000 1.290 64 Y CB 1.372 39.748 38.460 -0.140 0.000 1.355 64 Y HN 0.956 nan 8.280 nan 0.000 0.516 65 G N 0.674 109.250 108.800 -0.373 0.000 2.179 65 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.257 65 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.257 65 G C -0.907 173.546 174.900 -0.743 0.000 1.010 65 G CA 0.306 44.737 45.100 -1.115 0.000 0.736 65 G HN 0.501 nan 8.290 nan 0.000 0.513 66 L N 0.326 121.346 121.223 -0.339 0.000 2.385 66 L HA 0.911 5.250 4.340 -0.001 0.000 0.273 66 L C -0.246 176.610 176.870 -0.024 0.000 0.990 66 L CA -0.021 54.657 54.840 -0.270 0.000 0.821 66 L CB 2.502 44.303 42.059 -0.430 0.000 1.279 66 L HN 0.256 nan 8.230 nan 0.000 0.412 67 T N 5.386 119.973 114.554 0.054 0.000 2.916 67 T HA 0.572 4.921 4.350 -0.001 0.000 0.305 67 T C -0.905 173.791 174.700 -0.007 0.000 1.119 67 T CA -0.711 61.439 62.100 0.084 0.000 1.008 67 T CB 0.879 69.864 68.868 0.195 0.000 1.129 67 T HN 0.519 nan 8.240 nan 0.000 0.480 68 M N 4.326 123.906 119.600 -0.034 0.000 2.105 68 M HA 0.390 4.869 4.480 -0.001 0.000 0.350 68 M C -0.576 175.699 176.300 -0.041 0.000 1.308 68 M CA -0.512 54.750 55.300 -0.064 0.000 1.108 68 M CB 0.507 33.061 32.600 -0.077 0.000 1.622 68 M HN 0.294 nan 8.290 nan 0.000 0.468 69 V N 7.133 127.027 119.914 -0.034 0.000 2.459 69 V HA 0.462 4.581 4.120 -0.001 0.000 0.295 69 V C -2.042 174.034 176.094 -0.030 0.000 1.029 69 V CA -1.492 60.823 62.300 0.024 0.000 0.874 69 V CB 1.957 33.860 31.823 0.132 0.000 0.985 69 V HN 0.618 nan 8.190 nan 0.000 0.438 70 P HA 0.502 nan 4.420 nan 0.000 0.287 70 P C -1.179 176.151 177.300 0.050 0.000 1.281 70 P CA -0.032 63.029 63.100 -0.066 0.000 0.781 70 P CB 0.743 32.424 31.700 -0.032 0.000 0.903 71 F N -1.481 118.371 119.950 -0.163 0.000 2.746 71 F HA 0.533 5.059 4.527 -0.001 0.000 0.311 71 F C 0.417 176.037 175.800 -0.301 0.000 1.135 71 F CA -0.332 57.521 58.000 -0.244 0.000 0.954 71 F CB 0.109 38.887 39.000 -0.370 0.000 1.276 71 F HN 0.536 nan 8.300 nan 0.000 0.440 72 G N 0.554 109.375 108.800 0.035 0.000 2.203 72 G HA2 0.238 4.198 3.960 -0.001 0.000 0.263 72 G HA3 0.238 4.198 3.960 -0.001 0.000 0.263 72 G C 1.411 176.323 174.900 0.020 0.000 1.012 72 G CA 1.237 46.410 45.100 0.121 0.000 0.749 72 G HN 2.941 nan 8.290 nan 0.000 0.512 73 G N -2.004 106.785 108.800 -0.019 0.000 2.148 73 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.254 73 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.254 73 G C 0.053 174.896 174.900 -0.096 0.000 0.981 73 G CA 1.201 46.280 45.100 -0.036 0.000 0.670 73 G HN 1.077 nan 8.290 nan 0.000 0.528 74 E N -0.818 119.265 120.200 -0.196 0.000 2.423 74 E HA 0.514 4.864 4.350 -0.001 0.000 0.269 74 E C -0.620 175.802 176.600 -0.298 0.000 0.948 74 E CA -0.846 55.415 56.400 -0.232 0.000 0.802 74 E CB 0.815 30.356 29.700 -0.265 0.000 1.339 74 E HN 0.096 nan 8.360 nan 0.000 0.445 75 Q N 1.667 121.323 119.800 -0.239 0.000 2.465 75 Q HA 0.361 4.701 4.340 -0.001 0.000 0.237 75 Q C -0.764 175.077 176.000 -0.265 0.000 1.051 75 Q CA -0.279 55.392 55.803 -0.219 0.000 0.874 75 Q CB 0.403 29.059 28.738 -0.137 0.000 1.207 75 Q HN 0.289 nan 8.270 nan 0.000 0.508 76 N N 4.156 122.627 118.700 -0.381 0.000 2.434 76 N HA 0.248 4.988 4.740 -0.001 0.000 0.272 76 N C -2.381 173.021 175.510 -0.181 0.000 1.040 76 N CA -1.372 51.464 53.050 -0.358 0.000 0.956 76 N CB 1.385 39.457 38.487 -0.692 0.000 1.108 76 N HN 0.187 nan 8.380 nan 0.000 0.481 77 P HA 0.172 nan 4.420 nan 0.000 0.273 77 P C -0.577 176.645 177.300 -0.130 0.000 1.319 77 P CA -0.039 62.965 63.100 -0.159 0.000 0.885 77 P CB 0.369 31.975 31.700 -0.156 0.000 1.015 78 I N 5.141 125.649 120.570 -0.102 0.000 2.355 78 I HA 0.198 4.367 4.170 -0.001 0.000 0.288 78 I C 0.155 176.271 176.117 -0.002 0.000 0.999 78 I CA -1.234 60.074 61.300 0.014 0.000 1.163 78 I CB 0.529 38.589 38.000 0.100 0.000 1.316 78 I HN 0.266 nan 8.210 nan 0.000 0.454 79 Y N 6.264 126.616 120.300 0.086 0.000 2.613 79 Y HA 0.060 4.610 4.550 -0.001 0.000 0.354 79 Y C 1.235 177.174 175.900 0.065 0.000 1.063 79 Y CA -0.261 57.824 58.100 -0.025 0.000 1.384 79 Y CB 0.395 38.791 38.460 -0.107 0.000 1.199 79 Y HN 0.629 nan 8.280 nan 0.000 0.517 80 W N 1.085 122.485 121.300 0.167 0.000 2.905 80 W HA 0.160 4.819 4.660 -0.001 0.000 0.251 80 W C 0.910 177.508 176.519 0.131 0.000 1.305 80 W CA 0.712 58.175 57.345 0.197 0.000 1.465 80 W CB -0.632 28.863 29.460 0.059 0.000 1.122 80 W HN 0.552 nan 8.180 nan 0.000 0.659 81 A N 2.087 124.655 122.820 -0.420 0.000 2.070 81 A HA -0.155 4.165 4.320 -0.001 0.000 0.220 81 A C 2.181 179.538 177.584 -0.378 0.000 1.159 81 A CA 1.239 52.977 52.037 -0.498 0.000 0.656 81 A CB -0.678 17.985 19.000 -0.561 0.000 0.800 81 A HN 0.328 nan 8.150 nan 0.000 0.453 82 R N -1.548 118.639 120.500 -0.521 0.000 2.091 82 R HA -0.179 4.160 4.340 -0.001 0.000 0.238 82 R C 1.793 177.303 176.300 -1.318 0.000 1.136 82 R CA 1.937 57.335 56.100 -1.170 0.000 0.959 82 R CB -0.522 28.804 30.300 -1.623 0.000 0.856 82 R HN 0.725 nan 8.270 nan 0.000 0.437 83 Y N 0.036 120.029 120.300 -0.512 0.000 2.439 83 Y HA -0.046 4.503 4.550 -0.001 0.000 0.292 83 Y C 2.419 178.269 175.900 -0.082 0.000 1.130 83 Y CA 0.675 58.668 58.100 -0.179 0.000 1.254 83 Y CB -0.228 38.246 38.460 0.024 0.000 1.000 83 Y HN 0.121 nan 8.280 nan 0.000 0.554 84 A N -0.227 122.647 122.820 0.090 0.000 1.968 84 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 84 A C 1.972 179.649 177.584 0.155 0.000 1.169 84 A CA 1.679 53.817 52.037 0.167 0.000 0.638 84 A CB -0.477 18.666 19.000 0.239 0.000 0.812 84 A HN 0.417 nan 8.150 nan 0.000 0.446 85 D N -0.878 119.494 120.400 -0.047 0.000 2.084 85 D HA -0.153 4.487 4.640 -0.001 0.000 0.199 85 D C 1.726 178.101 176.300 0.125 0.000 0.981 85 D CA 1.143 55.145 54.000 0.004 0.000 0.841 85 D CB -0.339 40.328 40.800 -0.221 0.000 0.997 85 D HN 0.507 nan 8.370 nan 0.000 0.454 86 W N 0.980 122.230 121.300 -0.083 0.000 2.392 86 W HA -0.075 4.585 4.660 -0.001 0.000 0.279 86 W C 2.270 178.692 176.519 -0.162 0.000 1.225 86 W CA -0.028 57.213 57.345 -0.173 0.000 1.233 86 W CB -1.456 27.815 29.460 -0.314 0.000 1.122 86 W HN 0.127 nan 8.180 nan 0.000 0.561 87 L N -0.447 120.777 121.223 0.002 0.000 2.127 87 L HA -0.195 4.145 4.340 -0.001 0.000 0.211 87 L C 1.892 178.537 176.870 -0.374 0.000 1.089 87 L CA 2.037 56.715 54.840 -0.270 0.000 0.757 87 L CB -0.807 40.915 42.059 -0.563 0.000 0.899 87 L HN -0.183 nan 8.230 nan 0.000 0.434 88 F N -1.829 118.180 119.950 0.098 0.000 2.559 88 F HA 0.092 4.619 4.527 -0.001 0.000 0.286 88 F C 2.470 178.323 175.800 0.087 0.000 1.108 88 F CA 0.875 58.926 58.000 0.086 0.000 1.436 88 F CB -1.218 37.829 39.000 0.078 0.000 1.130 88 F HN 0.098 nan 8.300 nan 0.000 0.584 89 T N -2.551 112.161 114.554 0.263 0.000 2.896 89 T HA -0.129 4.220 4.350 -0.001 0.000 0.263 89 T C 2.070 176.831 174.700 0.101 0.000 1.050 89 T CA 1.610 63.820 62.100 0.183 0.000 1.140 89 T CB -1.135 67.849 68.868 0.193 0.000 0.877 89 T HN 0.316 nan 8.240 nan 0.000 0.457 90 T N 0.860 115.434 114.554 0.034 0.000 2.708 90 T HA 0.008 4.357 4.350 -0.001 0.000 0.266 90 T C -0.158 174.644 174.700 0.170 0.000 1.037 90 T CA 1.046 63.140 62.100 -0.011 0.000 1.146 90 T CB -1.693 66.996 68.868 -0.299 0.000 0.865 90 T HN 0.363 nan 8.240 nan 0.000 0.435 91 P HA 0.108 nan 4.420 nan 0.000 0.221 91 P C 1.727 179.117 177.300 0.149 0.000 1.150 91 P CA 0.625 63.816 63.100 0.152 0.000 0.800 91 P CB -0.225 31.548 31.700 0.121 0.000 0.787 92 L N -0.985 120.325 121.223 0.145 0.000 2.093 92 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 92 L C 2.785 179.726 176.870 0.118 0.000 1.085 92 L CA 1.080 56.000 54.840 0.133 0.000 0.755 92 L CB -0.833 41.307 42.059 0.136 0.000 0.904 92 L HN -0.106 nan 8.230 nan 0.000 0.435 93 L N -0.643 120.629 121.223 0.081 0.000 2.056 93 L HA -0.223 4.116 4.340 -0.001 0.000 0.207 93 L C 2.439 179.361 176.870 0.086 0.000 1.078 93 L CA 1.114 55.934 54.840 -0.035 0.000 0.749 93 L CB -0.366 41.594 42.059 -0.164 0.000 0.901 93 L HN 0.269 nan 8.230 nan 0.000 0.433 94 L N -0.733 120.568 121.223 0.129 0.000 2.131 94 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 94 L C 2.495 179.488 176.870 0.204 0.000 1.092 94 L CA 0.921 55.833 54.840 0.119 0.000 0.759 94 L CB -0.374 41.741 42.059 0.094 0.000 0.903 94 L HN 0.330 nan 8.230 nan 0.000 0.435 95 L N -0.345 120.989 121.223 0.185 0.000 2.056 95 L HA -0.221 4.118 4.340 -0.001 0.000 0.207 95 L C 2.241 179.245 176.870 0.223 0.000 1.078 95 L CA 1.429 56.375 54.840 0.176 0.000 0.749 95 L CB -0.316 41.819 42.059 0.126 0.000 0.901 95 L HN 0.317 nan 8.230 nan 0.000 0.433 96 D N 0.028 120.595 120.400 0.279 0.000 2.092 96 D HA -0.222 4.418 4.640 -0.001 0.000 0.193 96 D C 2.337 178.906 176.300 0.448 0.000 0.994 96 D CA 1.366 55.619 54.000 0.422 0.000 0.828 96 D CB -0.180 40.920 40.800 0.501 0.000 0.963 96 D HN 0.304 nan 8.370 nan 0.000 0.450 97 L N 0.550 122.036 121.223 0.439 0.000 2.046 97 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 97 L C 2.606 179.714 176.870 0.396 0.000 1.077 97 L CA 1.192 56.312 54.840 0.465 0.000 0.747 97 L CB -0.451 41.920 42.059 0.520 0.000 0.896 97 L HN -0.024 nan 8.230 nan 0.000 0.432 98 A N 0.164 123.241 122.820 0.428 0.000 1.902 98 A HA -0.166 4.153 4.320 -0.001 0.000 0.217 98 A C 2.236 179.807 177.584 -0.022 0.000 1.181 98 A CA 1.454 53.580 52.037 0.148 0.000 0.623 98 A CB -0.708 18.428 19.000 0.228 0.000 0.818 98 A HN 0.373 nan 8.150 nan 0.000 0.443 99 L N -1.219 120.070 121.223 0.110 0.000 2.201 99 L HA -0.127 4.213 4.340 -0.001 0.000 0.212 99 L C 2.456 179.458 176.870 0.220 0.000 1.105 99 L CA 0.523 55.418 54.840 0.092 0.000 0.775 99 L CB -0.408 41.639 42.059 -0.019 0.000 0.913 99 L HN 0.358 nan 8.230 nan 0.000 0.440 100 L N -0.102 121.278 121.223 0.261 0.000 2.056 100 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 100 L C 2.110 178.942 176.870 -0.064 0.000 1.078 100 L CA 1.660 56.573 54.840 0.121 0.000 0.749 100 L CB -0.164 41.922 42.059 0.045 0.000 0.901 100 L HN 0.213 nan 8.230 nan 0.000 0.433 101 V N -4.264 115.509 119.914 -0.235 0.000 3.542 101 V HA 0.282 4.402 4.120 -0.001 0.000 0.296 101 V C 0.662 176.562 176.094 -0.324 0.000 1.364 101 V CA 0.422 62.492 62.300 -0.384 0.000 1.118 101 V CB -0.577 30.802 31.823 -0.740 0.000 0.972 101 V HN 0.513 nan 8.190 nan 0.000 0.430 102 D N 0.737 121.003 120.400 -0.223 0.000 2.723 102 D HA -0.166 4.474 4.640 -0.001 0.000 0.236 102 D C 0.482 176.633 176.300 -0.248 0.000 1.138 102 D CA 0.844 54.737 54.000 -0.179 0.000 0.676 102 D CB -1.077 39.649 40.800 -0.123 0.000 1.069 102 D HN 1.171 nan 8.370 nan 0.000 0.430 103 A N 1.059 123.651 122.820 -0.380 0.000 2.448 103 A HA 0.376 4.695 4.320 -0.001 0.000 0.239 103 A C 0.808 178.277 177.584 -0.192 0.000 1.080 103 A CA 0.363 52.148 52.037 -0.419 0.000 0.779 103 A CB 0.335 18.914 19.000 -0.702 0.000 1.026 103 A HN 0.494 nan 8.150 nan 0.000 0.499 104 D N 0.405 120.731 120.400 -0.123 0.000 2.387 104 D HA 0.077 4.717 4.640 -0.001 0.000 0.251 104 D C 0.628 176.920 176.300 -0.012 0.000 1.141 104 D CA -0.498 53.469 54.000 -0.055 0.000 0.987 104 D CB 0.489 41.268 40.800 -0.036 0.000 1.116 104 D HN 0.564 nan 8.370 nan 0.000 0.491 105 Q N 0.392 120.192 119.800 -0.001 0.000 2.062 105 Q HA -0.153 4.187 4.340 -0.001 0.000 0.209 105 Q C 2.054 178.079 176.000 0.042 0.000 0.996 105 Q CA 2.380 58.194 55.803 0.020 0.000 0.859 105 Q CB -0.797 27.949 28.738 0.014 0.000 0.920 105 Q HN 0.821 nan 8.270 nan 0.000 0.415 106 G N -0.316 108.510 108.800 0.042 0.000 2.442 106 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.219 106 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.219 106 G C 1.409 176.366 174.900 0.095 0.000 1.141 106 G CA 1.433 46.569 45.100 0.060 0.000 0.763 106 G HN 0.330 nan 8.290 nan 0.000 0.554 107 T N 1.350 115.967 114.554 0.105 0.000 2.737 107 T HA -0.033 4.317 4.350 -0.001 0.000 0.265 107 T C 2.398 177.215 174.700 0.196 0.000 1.038 107 T CA 0.996 63.197 62.100 0.169 0.000 1.144 107 T CB -0.164 68.809 68.868 0.174 0.000 0.866 107 T HN 0.253 nan 8.240 nan 0.000 0.434 108 I N 0.721 121.387 120.570 0.159 0.000 2.163 108 I HA -0.158 4.012 4.170 -0.001 0.000 0.243 108 I C 2.371 178.570 176.117 0.137 0.000 1.085 108 I CA 0.977 62.374 61.300 0.162 0.000 1.347 108 I CB -0.409 37.658 38.000 0.112 0.000 1.044 108 I HN 0.163 nan 8.210 nan 0.000 0.408 109 L N 1.217 122.505 121.223 0.110 0.000 2.046 109 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 109 L C 2.539 179.475 176.870 0.111 0.000 1.077 109 L CA 2.141 57.038 54.840 0.095 0.000 0.747 109 L CB -0.708 41.394 42.059 0.071 0.000 0.896 109 L HN 0.181 nan 8.230 nan 0.000 0.432 110 A N -0.860 122.044 122.820 0.139 0.000 1.930 110 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 110 A C 2.282 180.017 177.584 0.252 0.000 1.175 110 A CA 1.711 53.852 52.037 0.173 0.000 0.627 110 A CB -0.749 18.383 19.000 0.219 0.000 0.815 110 A HN 0.489 nan 8.150 nan 0.000 0.443 111 L N -0.624 120.741 121.223 0.236 0.000 2.027 111 L HA -0.139 4.201 4.340 -0.001 0.000 0.206 111 L C 2.521 179.492 176.870 0.168 0.000 1.074 111 L CA 1.077 56.040 54.840 0.204 0.000 0.745 111 L CB -0.389 41.742 42.059 0.121 0.000 0.898 111 L HN 0.250 nan 8.230 nan 0.000 0.433 112 V N -0.091 119.907 119.914 0.140 0.000 2.490 112 V HA -0.200 3.920 4.120 -0.001 0.000 0.250 112 V C 2.541 178.693 176.094 0.097 0.000 1.061 112 V CA 1.866 64.236 62.300 0.116 0.000 1.064 112 V CB -1.122 30.763 31.823 0.103 0.000 0.670 112 V HN 0.586 nan 8.190 nan 0.000 0.461 113 G N -0.411 108.446 108.800 0.095 0.000 2.402 113 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.216 113 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.216 113 G C 1.756 176.695 174.900 0.065 0.000 1.162 113 G CA 0.925 46.064 45.100 0.065 0.000 0.777 113 G HN 0.591 nan 8.290 nan 0.000 0.539 114 A N 0.646 123.532 122.820 0.110 0.000 1.930 114 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 114 A C 2.099 179.753 177.584 0.116 0.000 1.175 114 A CA 1.985 54.098 52.037 0.127 0.000 0.627 114 A CB -0.456 18.733 19.000 0.316 0.000 0.815 114 A HN 0.337 nan 8.150 nan 0.000 0.443 115 D N -0.256 120.219 120.400 0.126 0.000 2.144 115 D HA -0.088 4.551 4.640 -0.001 0.000 0.200 115 D C 2.033 178.363 176.300 0.050 0.000 0.978 115 D CA 1.464 55.527 54.000 0.104 0.000 0.833 115 D CB -0.316 40.560 40.800 0.127 0.000 0.961 115 D HN 0.354 nan 8.370 nan 0.000 0.470 116 G N 0.994 109.818 108.800 0.040 0.000 2.418 116 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.217 116 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.217 116 G C 1.980 176.888 174.900 0.012 0.000 1.158 116 G CA 0.437 45.543 45.100 0.010 0.000 0.771 116 G HN 0.324 nan 8.290 nan 0.000 0.545 117 I N 0.360 120.945 120.570 0.024 0.000 2.179 117 I HA -0.208 3.962 4.170 -0.001 0.000 0.242 117 I C 2.785 178.919 176.117 0.028 0.000 1.088 117 I CA 1.438 62.753 61.300 0.025 0.000 1.357 117 I CB -0.258 37.754 38.000 0.020 0.000 1.051 117 I HN 0.241 nan 8.210 nan 0.000 0.409 118 M N 0.892 120.507 119.600 0.026 0.000 2.073 118 M HA -0.259 4.220 4.480 -0.001 0.000 0.258 118 M C 2.218 178.535 176.300 0.028 0.000 1.070 118 M CA 2.122 57.426 55.300 0.006 0.000 1.103 118 M CB -0.011 32.589 32.600 -0.000 0.000 1.321 118 M HN 0.091 nan 8.290 nan 0.000 0.405 119 I N 0.130 120.731 120.570 0.051 0.000 2.353 119 I HA -0.090 4.079 4.170 -0.001 0.000 0.248 119 I C 2.669 178.857 176.117 0.119 0.000 1.119 119 I CA 1.434 62.822 61.300 0.146 0.000 1.417 119 I CB -2.333 35.738 38.000 0.118 0.000 1.078 119 I HN 0.441 nan 8.210 nan 0.000 0.421 120 G N 1.316 110.133 108.800 0.029 0.000 2.433 120 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.216 120 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.216 120 G C 1.718 176.570 174.900 -0.080 0.000 1.186 120 G CA 1.749 46.828 45.100 -0.036 0.000 0.779 120 G HN 0.461 nan 8.290 nan 0.000 0.543 121 T N -1.057 113.494 114.554 -0.005 0.000 2.867 121 T HA 0.096 4.446 4.350 -0.001 0.000 0.268 121 T C 2.422 177.137 174.700 0.024 0.000 1.057 121 T CA 1.537 63.672 62.100 0.058 0.000 1.136 121 T CB -0.517 68.511 68.868 0.267 0.000 0.874 121 T HN 0.260 nan 8.240 nan 0.000 0.466 122 G N 1.556 110.376 108.800 0.033 0.000 2.418 122 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.217 122 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.217 122 G C 1.435 176.332 174.900 -0.005 0.000 1.158 122 G CA 0.954 46.103 45.100 0.083 0.000 0.771 122 G HN 0.468 nan 8.290 nan 0.000 0.545 123 L N 0.810 121.871 121.223 -0.271 0.000 2.056 123 L HA 0.067 4.407 4.340 -0.001 0.000 0.207 123 L C 2.927 179.564 176.870 -0.387 0.000 1.078 123 L CA 1.270 55.719 54.840 -0.651 0.000 0.749 123 L CB -0.580 41.162 42.059 -0.527 0.000 0.901 123 L HN 0.078 nan 8.230 nan 0.000 0.433 124 V N 0.263 119.938 119.914 -0.397 0.000 2.287 124 V HA -0.260 3.860 4.120 -0.001 0.000 0.248 124 V C 2.617 178.432 176.094 -0.466 0.000 1.053 124 V CA 1.914 63.861 62.300 -0.588 0.000 1.027 124 V CB -1.678 29.478 31.823 -1.111 0.000 0.646 124 V HN 0.633 nan 8.190 nan 0.000 0.447 125 G N -0.533 108.138 108.800 -0.214 0.000 2.418 125 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.217 125 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.217 125 G C 1.683 176.751 174.900 0.281 0.000 1.158 125 G CA 0.901 46.111 45.100 0.184 0.000 0.771 125 G HN 0.637 nan 8.290 nan 0.000 0.545 126 A N -0.035 122.970 122.820 0.308 0.000 2.121 126 A HA 0.260 4.579 4.320 -0.001 0.000 0.218 126 A C 2.152 179.745 177.584 0.016 0.000 1.154 126 A CA 0.855 53.022 52.037 0.216 0.000 0.679 126 A CB -0.173 18.942 19.000 0.192 0.000 0.795 126 A HN 0.386 nan 8.150 nan 0.000 0.458 127 L N -1.115 120.071 121.223 -0.062 0.000 2.664 127 L HA 0.095 4.435 4.340 -0.001 0.000 0.233 127 L C 0.260 177.095 176.870 -0.057 0.000 1.113 127 L CA -0.178 54.615 54.840 -0.078 0.000 0.896 127 L CB -0.047 41.916 42.059 -0.159 0.000 1.163 127 L HN 0.051 nan 8.230 nan 0.000 0.497 128 T N 0.879 115.400 114.554 -0.054 0.000 2.888 128 T HA 0.030 4.380 4.350 -0.001 0.000 0.301 128 T C 1.135 175.847 174.700 0.020 0.000 1.001 128 T CA 0.238 62.346 62.100 0.015 0.000 1.147 128 T CB 1.117 70.069 68.868 0.139 0.000 0.931 128 T HN 0.188 nan 8.240 nan 0.000 0.541 129 K N 1.454 121.900 120.400 0.077 0.000 2.400 129 K HA 0.132 4.451 4.320 -0.001 0.000 0.194 129 K C 0.202 176.868 176.600 0.111 0.000 1.033 129 K CA 0.204 56.551 56.287 0.101 0.000 1.021 129 K CB 0.492 33.046 32.500 0.090 0.000 0.808 129 K HN 0.316 nan 8.250 nan 0.000 0.505 130 V N 2.342 122.336 119.914 0.134 0.000 2.364 130 V HA -0.010 4.110 4.120 -0.001 0.000 0.272 130 V C 0.731 176.888 176.094 0.105 0.000 1.036 130 V CA -0.441 61.919 62.300 0.100 0.000 0.880 130 V CB 0.560 32.423 31.823 0.067 0.000 0.991 130 V HN 0.175 nan 8.190 nan 0.000 0.460 131 Y N 3.904 124.196 120.300 -0.014 0.000 2.069 131 Y HA -0.281 4.268 4.550 -0.001 0.000 0.278 131 Y C 2.564 178.496 175.900 0.053 0.000 1.175 131 Y CA 2.233 60.317 58.100 -0.027 0.000 1.134 131 Y CB -0.403 38.120 38.460 0.106 0.000 0.965 131 Y HN 0.619 nan 8.280 nan 0.000 0.498 132 S N -0.869 114.956 115.700 0.210 0.000 2.370 132 S HA -0.212 4.257 4.470 -0.001 0.000 0.226 132 S C 1.799 176.569 174.600 0.283 0.000 1.033 132 S CA 1.405 59.709 58.200 0.172 0.000 1.011 132 S CB -0.572 62.584 63.200 -0.073 0.000 0.852 132 S HN 0.489 nan 8.310 nan 0.000 0.457 133 Y N 1.827 122.252 120.300 0.208 0.000 2.352 133 Y HA 0.038 4.588 4.550 -0.001 0.000 0.292 133 Y C 2.277 178.330 175.900 0.255 0.000 1.136 133 Y CA 0.161 58.369 58.100 0.180 0.000 1.227 133 Y CB -0.652 37.923 38.460 0.192 0.000 0.991 133 Y HN 0.193 nan 8.280 nan 0.000 0.545 134 R N -1.064 119.634 120.500 0.331 0.000 2.127 134 R HA -0.181 4.158 4.340 -0.001 0.000 0.238 134 R C 1.698 178.120 176.300 0.203 0.000 1.134 134 R CA 1.684 57.905 56.100 0.201 0.000 0.975 134 R CB -0.564 29.616 30.300 -0.200 0.000 0.865 134 R HN 0.269 nan 8.270 nan 0.000 0.447 135 F N -0.695 119.475 119.950 0.367 0.000 2.615 135 F HA -0.031 4.495 4.527 -0.001 0.000 0.297 135 F C 2.148 178.133 175.800 0.309 0.000 1.124 135 F CA 0.341 58.537 58.000 0.326 0.000 1.451 135 F CB -0.155 38.940 39.000 0.158 0.000 1.103 135 F HN -0.230 nan 8.300 nan 0.000 0.569 136 V N -1.327 118.785 119.914 0.329 0.000 2.323 136 V HA -0.272 3.847 4.120 -0.001 0.000 0.244 136 V C 1.986 178.047 176.094 -0.055 0.000 1.041 136 V CA 1.606 63.949 62.300 0.071 0.000 1.025 136 V CB -0.686 31.066 31.823 -0.118 0.000 0.656 136 V HN 0.394 nan 8.190 nan 0.000 0.451 137 W N -1.104 120.278 121.300 0.136 0.000 2.358 137 W HA -0.183 4.476 4.660 -0.001 0.000 0.303 137 W C 2.447 178.959 176.519 -0.011 0.000 1.208 137 W CA 1.215 58.585 57.345 0.043 0.000 1.274 137 W CB -0.606 28.875 29.460 0.036 0.000 1.138 137 W HN 0.375 nan 8.180 nan 0.000 0.515 138 W N 1.297 122.592 121.300 -0.009 0.000 2.338 138 W HA -0.266 4.393 4.660 -0.001 0.000 0.304 138 W C 2.337 178.792 176.519 -0.107 0.000 1.212 138 W CA 3.013 60.180 57.345 -0.296 0.000 1.264 138 W CB -0.680 28.519 29.460 -0.435 0.000 1.142 138 W HN -0.127 nan 8.180 nan 0.000 0.512 139 A N 0.529 123.421 122.820 0.120 0.000 1.902 139 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 139 A C 2.023 179.475 177.584 -0.220 0.000 1.181 139 A CA 2.135 54.108 52.037 -0.107 0.000 0.623 139 A CB -1.041 18.051 19.000 0.153 0.000 0.818 139 A HN 0.428 nan 8.150 nan 0.000 0.443 140 I N -0.857 119.639 120.570 -0.123 0.000 2.252 140 I HA -0.191 3.979 4.170 -0.001 0.000 0.245 140 I C 2.800 178.843 176.117 -0.122 0.000 1.102 140 I CA 1.419 62.657 61.300 -0.105 0.000 1.385 140 I CB -0.353 37.613 38.000 -0.057 0.000 1.064 140 I HN 0.413 nan 8.210 nan 0.000 0.414 141 S N 0.402 116.009 115.700 -0.155 0.000 2.368 141 S HA -0.190 4.279 4.470 -0.001 0.000 0.225 141 S C 2.078 176.523 174.600 -0.257 0.000 1.030 141 S CA 2.297 60.391 58.200 -0.176 0.000 0.999 141 S CB -0.340 62.733 63.200 -0.211 0.000 0.844 141 S HN 0.429 nan 8.310 nan 0.000 0.459 142 T N 1.924 116.198 114.554 -0.466 0.000 2.788 142 T HA 0.050 4.400 4.350 -0.001 0.000 0.268 142 T C 2.065 176.631 174.700 -0.225 0.000 1.044 142 T CA 1.242 63.077 62.100 -0.443 0.000 1.139 142 T CB -0.653 67.745 68.868 -0.783 0.000 0.867 142 T HN 0.526 nan 8.240 nan 0.000 0.454 143 A N 1.405 124.109 122.820 -0.193 0.000 1.933 143 A HA 0.184 4.504 4.320 -0.001 0.000 0.218 143 A C 2.629 180.200 177.584 -0.022 0.000 1.175 143 A CA 1.720 53.702 52.037 -0.093 0.000 0.628 143 A CB -1.009 17.937 19.000 -0.091 0.000 0.814 143 A HN 0.502 nan 8.150 nan 0.000 0.444 144 A N -0.558 122.246 122.820 -0.027 0.000 1.902 144 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 144 A C 2.277 179.926 177.584 0.109 0.000 1.181 144 A CA 1.840 53.904 52.037 0.046 0.000 0.623 144 A CB -0.539 18.472 19.000 0.019 0.000 0.818 144 A HN 0.604 nan 8.150 nan 0.000 0.443 145 M N -0.439 119.190 119.600 0.047 0.000 2.159 145 M HA -0.090 4.390 4.480 -0.001 0.000 0.263 145 M C 1.777 178.129 176.300 0.088 0.000 1.063 145 M CA 1.589 56.944 55.300 0.091 0.000 1.110 145 M CB -0.285 32.346 32.600 0.052 0.000 1.374 145 M HN 0.413 nan 8.290 nan 0.000 0.411 146 L N -0.752 120.505 121.223 0.057 0.000 2.201 146 L HA -0.210 4.130 4.340 -0.001 0.000 0.212 146 L C 2.506 179.443 176.870 0.111 0.000 1.105 146 L CA 1.031 55.910 54.840 0.065 0.000 0.775 146 L CB -0.952 41.127 42.059 0.034 0.000 0.913 146 L HN 0.394 nan 8.230 nan 0.000 0.440 147 Y N 0.982 121.297 120.300 0.025 0.000 2.163 147 Y HA -0.215 4.335 4.550 -0.001 0.000 0.288 147 Y C 2.341 178.297 175.900 0.093 0.000 1.136 147 Y CA 1.317 59.442 58.100 0.041 0.000 1.147 147 Y CB -0.266 38.196 38.460 0.002 0.000 0.987 147 Y HN -0.024 nan 8.280 nan 0.000 0.509 148 I N 0.084 120.580 120.570 -0.123 0.000 2.163 148 I HA -0.367 3.802 4.170 -0.001 0.000 0.243 148 I C 2.403 178.368 176.117 -0.254 0.000 1.085 148 I CA 1.659 62.818 61.300 -0.234 0.000 1.347 148 I CB -0.523 37.459 38.000 -0.031 0.000 1.044 148 I HN 0.275 nan 8.210 nan 0.000 0.408 149 L N -0.843 120.304 121.223 -0.128 0.000 2.083 149 L HA -0.246 4.094 4.340 -0.001 0.000 0.209 149 L C 2.660 179.533 176.870 0.004 0.000 1.083 149 L CA 1.361 56.136 54.840 -0.109 0.000 0.752 149 L CB -0.770 41.258 42.059 -0.051 0.000 0.899 149 L HN 0.275 nan 8.230 nan 0.000 0.433 150 Y N 0.464 120.733 120.300 -0.052 0.000 2.145 150 Y HA -0.240 4.310 4.550 -0.001 0.000 0.286 150 Y C 2.455 178.413 175.900 0.097 0.000 1.145 150 Y CA 1.706 59.865 58.100 0.099 0.000 1.148 150 Y CB -0.251 38.206 38.460 -0.004 0.000 0.981 150 Y HN -0.186 nan 8.280 nan 0.000 0.507 151 V N 0.587 120.470 119.914 -0.051 0.000 2.343 151 V HA -0.335 3.785 4.120 -0.001 0.000 0.247 151 V C 2.443 178.427 176.094 -0.183 0.000 1.051 151 V CA 2.050 64.269 62.300 -0.134 0.000 1.036 151 V CB -0.735 30.888 31.823 -0.333 0.000 0.654 151 V HN 0.464 nan 8.190 nan 0.000 0.451 152 L N -1.704 119.328 121.223 -0.319 0.000 2.093 152 L HA -0.167 4.172 4.340 -0.001 0.000 0.208 152 L C 2.322 179.213 176.870 0.035 0.000 1.085 152 L CA 1.711 56.355 54.840 -0.327 0.000 0.755 152 L CB -0.493 41.360 42.059 -0.343 0.000 0.904 152 L HN 0.348 nan 8.230 nan 0.000 0.435 153 F N -0.374 119.487 119.950 -0.149 0.000 2.179 153 F HA -0.087 4.439 4.527 -0.001 0.000 0.292 153 F C 2.062 177.682 175.800 -0.300 0.000 1.089 153 F CA 1.291 59.165 58.000 -0.210 0.000 1.295 153 F CB -0.165 38.676 39.000 -0.264 0.000 1.041 153 F HN -0.164 nan 8.300 nan 0.000 0.487 154 F N -0.221 119.574 119.950 -0.258 0.000 2.147 154 F HA 0.145 4.672 4.527 -0.001 0.000 0.291 154 F C 2.601 178.299 175.800 -0.170 0.000 1.093 154 F CA 1.280 59.076 58.000 -0.340 0.000 1.263 154 F CB -1.242 37.393 39.000 -0.608 0.000 1.036 154 F HN -0.020 nan 8.300 nan 0.000 0.481 155 G N -0.158 108.707 108.800 0.109 0.000 2.464 155 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.214 155 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.214 155 G C 1.538 176.565 174.900 0.211 0.000 1.218 155 G CA 0.614 45.818 45.100 0.173 0.000 0.794 155 G HN 0.124 nan 8.290 nan 0.000 0.542 156 F N 1.710 121.623 119.950 -0.062 0.000 2.069 156 F HA -0.072 4.455 4.527 -0.001 0.000 0.298 156 F C 3.195 178.870 175.800 -0.208 0.000 1.113 156 F CA 1.585 59.477 58.000 -0.181 0.000 1.214 156 F CB -1.216 37.694 39.000 -0.150 0.000 0.978 156 F HN 0.062 nan 8.300 nan 0.000 0.474 157 T N -1.036 113.686 114.554 0.280 0.000 2.685 157 T HA -0.282 4.068 4.350 -0.001 0.000 0.268 157 T C 2.330 177.029 174.700 -0.002 0.000 1.034 157 T CA 1.807 64.054 62.100 0.246 0.000 1.149 157 T CB -0.682 68.147 68.868 -0.066 0.000 0.860 157 T HN 0.260 nan 8.240 nan 0.000 0.449 158 S N 0.396 116.066 115.700 -0.050 0.000 2.355 158 S HA -0.132 4.338 4.470 -0.001 0.000 0.222 158 S C 2.073 176.621 174.600 -0.086 0.000 1.031 158 S CA 1.625 59.787 58.200 -0.063 0.000 0.993 158 S CB -0.256 62.923 63.200 -0.035 0.000 0.859 158 S HN 0.343 nan 8.310 nan 0.000 0.453 159 K N 1.618 121.941 120.400 -0.128 0.000 2.103 159 K HA 0.098 4.417 4.320 -0.001 0.000 0.207 159 K C 1.669 178.139 176.600 -0.216 0.000 1.048 159 K CA 1.438 57.606 56.287 -0.198 0.000 0.930 159 K CB -0.743 31.561 32.500 -0.328 0.000 0.716 159 K HN 0.352 nan 8.250 nan 0.000 0.444 160 A N 1.008 123.681 122.820 -0.244 0.000 2.239 160 A HA -0.103 4.216 4.320 -0.001 0.000 0.209 160 A C 1.686 179.219 177.584 -0.085 0.000 1.171 160 A CA 1.173 53.095 52.037 -0.192 0.000 0.768 160 A CB -0.721 18.191 19.000 -0.147 0.000 0.790 160 A HN 0.641 nan 8.150 nan 0.000 0.478 161 E N 0.285 120.437 120.200 -0.081 0.000 2.216 161 E HA -0.130 4.220 4.350 -0.001 0.000 0.192 161 E C 1.518 178.087 176.600 -0.052 0.000 0.988 161 E CA 1.379 57.746 56.400 -0.055 0.000 0.834 161 E CB -0.327 29.341 29.700 -0.053 0.000 0.772 161 E HN 0.575 nan 8.360 nan 0.000 0.479 162 S N -0.470 115.190 115.700 -0.067 0.000 2.558 162 S HA 0.138 4.607 4.470 -0.001 0.000 0.217 162 S C 0.766 175.336 174.600 -0.051 0.000 0.975 162 S CA -0.300 57.866 58.200 -0.057 0.000 0.912 162 S CB -0.077 63.085 63.200 -0.064 0.000 0.776 162 S HN 0.029 nan 8.310 nan 0.000 0.526 163 M N 1.809 121.376 119.600 -0.056 0.000 2.219 163 M HA 0.444 4.924 4.480 -0.001 0.000 0.280 163 M C 0.519 176.803 176.300 -0.027 0.000 1.189 163 M CA -0.427 54.847 55.300 -0.044 0.000 1.010 163 M CB 0.451 33.019 32.600 -0.054 0.000 1.422 163 M HN -0.067 nan 8.290 nan 0.000 0.504 164 R N 0.648 121.138 120.500 -0.018 0.000 2.500 164 R HA 0.295 4.634 4.340 -0.001 0.000 0.275 164 R C -1.812 174.482 176.300 -0.010 0.000 1.051 164 R CA -1.858 54.234 56.100 -0.012 0.000 1.088 164 R CB -0.456 29.840 30.300 -0.007 0.000 1.063 164 R HN 0.380 nan 8.270 nan 0.000 0.511 165 P HA -0.300 nan 4.420 nan 0.000 0.219 165 P C 0.939 178.234 177.300 -0.008 0.000 1.161 165 P CA 1.992 65.086 63.100 -0.010 0.000 0.909 165 P CB 0.174 31.867 31.700 -0.012 0.000 0.793 166 E N -0.901 119.294 120.200 -0.008 0.000 2.065 166 E HA -0.188 4.161 4.350 -0.001 0.000 0.201 166 E C 1.771 178.365 176.600 -0.010 0.000 1.016 166 E CA 1.735 58.129 56.400 -0.009 0.000 0.818 166 E CB -1.415 28.282 29.700 -0.005 0.000 0.749 166 E HN 0.052 nan 8.360 nan 0.000 0.453 167 V N 1.354 121.264 119.914 -0.006 0.000 2.379 167 V HA -0.166 3.953 4.120 -0.001 0.000 0.245 167 V C 2.551 178.662 176.094 0.029 0.000 1.044 167 V CA 1.651 63.946 62.300 -0.007 0.000 1.036 167 V CB -0.670 31.145 31.823 -0.014 0.000 0.664 167 V HN 0.514 nan 8.190 nan 0.000 0.453 168 A N -0.543 122.295 122.820 0.031 0.000 1.930 168 A HA -0.210 4.109 4.320 -0.001 0.000 0.217 168 A C 2.550 180.179 177.584 0.075 0.000 1.175 168 A CA 2.094 54.177 52.037 0.077 0.000 0.627 168 A CB -0.662 18.358 19.000 0.033 0.000 0.815 168 A HN 0.477 nan 8.150 nan 0.000 0.443 169 S N -0.899 114.812 115.700 0.019 0.000 2.355 169 S HA -0.135 4.335 4.470 -0.001 0.000 0.222 169 S C 2.059 176.638 174.600 -0.034 0.000 1.031 169 S CA 2.185 60.377 58.200 -0.014 0.000 0.993 169 S CB -0.583 62.604 63.200 -0.022 0.000 0.859 169 S HN 0.587 nan 8.310 nan 0.000 0.453 170 T N 1.560 116.097 114.554 -0.028 0.000 2.821 170 T HA -0.032 4.317 4.350 -0.001 0.000 0.267 170 T C 1.345 176.004 174.700 -0.068 0.000 1.046 170 T CA 1.371 63.429 62.100 -0.070 0.000 1.139 170 T CB -0.497 68.316 68.868 -0.092 0.000 0.871 170 T HN 0.544 nan 8.240 nan 0.000 0.454 171 F N 2.233 122.113 119.950 -0.117 0.000 2.134 171 F HA 0.006 4.532 4.527 -0.001 0.000 0.299 171 F C 2.027 177.782 175.800 -0.075 0.000 1.097 171 F CA 1.098 59.043 58.000 -0.091 0.000 1.264 171 F CB -0.304 38.666 39.000 -0.051 0.000 1.001 171 F HN -0.026 nan 8.300 nan 0.000 0.479 172 K N 0.033 120.198 120.400 -0.392 0.000 2.032 172 K HA -0.143 4.177 4.320 -0.001 0.000 0.209 172 K C 2.056 178.452 176.600 -0.341 0.000 1.048 172 K CA 1.759 57.779 56.287 -0.444 0.000 0.927 172 K CB -0.592 31.786 32.500 -0.203 0.000 0.712 172 K HN 0.205 nan 8.250 nan 0.000 0.441 173 V N 1.909 121.685 119.914 -0.231 0.000 2.295 173 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 173 V C 2.239 178.212 176.094 -0.202 0.000 1.049 173 V CA 1.690 63.884 62.300 -0.176 0.000 1.024 173 V CB -0.461 31.278 31.823 -0.139 0.000 0.648 173 V HN 0.282 nan 8.190 nan 0.000 0.447 174 L N -0.365 120.694 121.223 -0.273 0.000 2.083 174 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 174 L C 2.755 179.521 176.870 -0.173 0.000 1.083 174 L CA 1.851 56.518 54.840 -0.288 0.000 0.752 174 L CB -0.663 41.127 42.059 -0.449 0.000 0.899 174 L HN 0.298 nan 8.230 nan 0.000 0.433 175 R N 0.492 120.763 120.500 -0.381 0.000 2.073 175 R HA -0.172 4.168 4.340 -0.001 0.000 0.234 175 R C 2.095 178.268 176.300 -0.212 0.000 1.134 175 R CA 1.857 57.723 56.100 -0.391 0.000 0.952 175 R CB -0.148 29.684 30.300 -0.780 0.000 0.850 175 R HN 0.368 nan 8.270 nan 0.000 0.433 176 N N 0.321 118.909 118.700 -0.187 0.000 2.084 176 N HA -0.138 4.601 4.740 -0.001 0.000 0.190 176 N C 1.844 177.326 175.510 -0.047 0.000 1.030 176 N CA 1.475 54.466 53.050 -0.098 0.000 0.849 176 N CB -0.474 37.962 38.487 -0.085 0.000 1.012 176 N HN 0.059 nan 8.380 nan 0.000 0.423 177 V N 0.971 120.872 119.914 -0.020 0.000 2.343 177 V HA -0.218 3.902 4.120 -0.001 0.000 0.247 177 V C 2.175 178.335 176.094 0.111 0.000 1.051 177 V CA 1.878 64.216 62.300 0.064 0.000 1.036 177 V CB -1.032 30.858 31.823 0.111 0.000 0.654 177 V HN 0.361 nan 8.190 nan 0.000 0.451 178 T N 0.049 114.643 114.554 0.067 0.000 2.674 178 T HA -0.176 4.174 4.350 -0.001 0.000 0.265 178 T C 1.976 176.591 174.700 -0.141 0.000 1.039 178 T CA 1.757 63.812 62.100 -0.075 0.000 1.150 178 T CB -0.326 68.366 68.868 -0.293 0.000 0.864 178 T HN 0.269 nan 8.240 nan 0.000 0.427 179 V N 1.199 121.028 119.914 -0.142 0.000 2.332 179 V HA -0.156 3.964 4.120 -0.001 0.000 0.248 179 V C 2.657 178.762 176.094 0.017 0.000 1.055 179 V CA 1.377 63.619 62.300 -0.096 0.000 1.038 179 V CB -0.683 31.064 31.823 -0.127 0.000 0.651 179 V HN 0.309 nan 8.190 nan 0.000 0.450 180 V N -0.474 119.461 119.914 0.034 0.000 2.307 180 V HA -0.216 3.904 4.120 -0.001 0.000 0.245 180 V C 2.230 178.407 176.094 0.139 0.000 1.045 180 V CA 1.898 64.236 62.300 0.064 0.000 1.024 180 V CB -0.414 31.435 31.823 0.043 0.000 0.651 180 V HN 0.425 nan 8.190 nan 0.000 0.449 181 L N -1.898 119.454 121.223 0.215 0.000 2.005 181 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 181 L C 2.477 179.636 176.870 0.482 0.000 1.072 181 L CA 1.752 56.779 54.840 0.312 0.000 0.744 181 L CB -0.618 41.667 42.059 0.378 0.000 0.895 181 L HN 0.371 nan 8.230 nan 0.000 0.433 182 W N 0.589 121.988 121.300 0.165 0.000 2.342 182 W HA -0.203 4.457 4.660 -0.001 0.000 0.297 182 W C 3.109 179.724 176.519 0.159 0.000 1.213 182 W CA 1.492 58.914 57.345 0.128 0.000 1.251 182 W CB -1.144 28.287 29.460 -0.049 0.000 1.136 182 W HN 0.276 nan 8.180 nan 0.000 0.526 183 S N -0.321 115.572 115.700 0.322 0.000 2.442 183 S HA -0.057 4.413 4.470 -0.001 0.000 0.236 183 S C 1.886 176.604 174.600 0.197 0.000 1.007 183 S CA 1.130 59.451 58.200 0.202 0.000 0.965 183 S CB -0.661 62.609 63.200 0.117 0.000 0.773 183 S HN 0.124 nan 8.310 nan 0.000 0.504 184 A N 0.379 123.321 122.820 0.204 0.000 1.970 184 A HA 0.183 4.502 4.320 -0.001 0.000 0.216 184 A C 1.840 179.501 177.584 0.129 0.000 1.170 184 A CA 0.721 52.825 52.037 0.111 0.000 0.645 184 A CB -0.936 18.066 19.000 0.004 0.000 0.816 184 A HN 0.548 nan 8.150 nan 0.000 0.447 185 Y N 0.862 121.233 120.300 0.117 0.000 2.165 185 Y HA -0.156 4.394 4.550 -0.001 0.000 0.286 185 Y C -0.007 176.086 175.900 0.321 0.000 1.155 185 Y CA 2.237 60.454 58.100 0.196 0.000 1.164 185 Y CB -1.298 37.138 38.460 -0.040 0.000 0.978 185 Y HN 0.358 nan 8.280 nan 0.000 0.513 186 P HA -0.112 nan 4.420 nan 0.000 0.220 186 P C 1.647 179.369 177.300 0.702 0.000 1.148 186 P CA 1.516 64.941 63.100 0.541 0.000 0.803 186 P CB 0.035 31.879 31.700 0.240 0.000 0.782 187 V N 0.291 120.465 119.914 0.432 0.000 2.323 187 V HA -0.158 3.962 4.120 -0.001 0.000 0.244 187 V C 2.857 179.097 176.094 0.243 0.000 1.041 187 V CA 1.481 63.969 62.300 0.313 0.000 1.025 187 V CB -1.114 30.817 31.823 0.179 0.000 0.656 187 V HN -0.071 nan 8.190 nan 0.000 0.451 188 V N -1.151 118.860 119.914 0.161 0.000 2.332 188 V HA -0.307 3.813 4.120 -0.001 0.000 0.248 188 V C 2.001 178.200 176.094 0.175 0.000 1.055 188 V CA 2.405 64.689 62.300 -0.026 0.000 1.038 188 V CB -0.757 30.788 31.823 -0.462 0.000 0.651 188 V HN 0.759 nan 8.190 nan 0.000 0.450 189 W N 0.087 121.556 121.300 0.282 0.000 2.355 189 W HA -0.203 4.457 4.660 -0.001 0.000 0.309 189 W C 2.262 178.911 176.519 0.215 0.000 1.206 189 W CA 1.643 59.232 57.345 0.407 0.000 1.284 189 W CB -0.231 29.599 29.460 0.617 0.000 1.145 189 W HN 0.182 nan 8.180 nan 0.000 0.502 190 L N 1.404 122.980 121.223 0.589 0.000 2.042 190 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 190 L C 2.188 179.165 176.870 0.177 0.000 1.076 190 L CA 2.375 57.369 54.840 0.257 0.000 0.749 190 L CB -0.899 41.156 42.059 -0.007 0.000 0.893 190 L HN 0.331 nan 8.230 nan 0.000 0.432 191 I N -4.184 116.465 120.570 0.131 0.000 3.860 191 I HA 0.368 4.537 4.170 -0.001 0.000 0.319 191 I C 1.208 177.357 176.117 0.054 0.000 1.279 191 I CA 0.230 61.575 61.300 0.075 0.000 1.220 191 I CB -0.670 37.354 38.000 0.040 0.000 1.027 191 I HN 0.116 nan 8.210 nan 0.000 0.428 192 G N 0.759 109.585 108.800 0.044 0.000 2.641 192 G HA2 0.212 4.171 3.960 -0.001 0.000 0.239 192 G HA3 0.212 4.171 3.960 -0.001 0.000 0.239 192 G C 0.570 175.477 174.900 0.011 0.000 1.402 192 G CA 0.120 45.228 45.100 0.014 0.000 1.046 192 G HN 0.133 nan 8.290 nan 0.000 0.565 193 S N -0.237 115.474 115.700 0.017 0.000 2.419 193 S HA -0.107 4.362 4.470 -0.001 0.000 0.235 193 S C 2.125 176.712 174.600 -0.022 0.000 1.019 193 S CA 1.789 60.001 58.200 0.020 0.000 0.982 193 S CB -0.165 63.067 63.200 0.052 0.000 0.789 193 S HN 0.565 nan 8.310 nan 0.000 0.490 194 E N 0.341 120.390 120.200 -0.251 0.000 2.299 194 E HA 0.161 4.510 4.350 -0.001 0.000 0.193 194 E C 1.615 177.706 176.600 -0.848 0.000 0.998 194 E CA 0.724 56.714 56.400 -0.683 0.000 0.851 194 E CB -0.239 28.534 29.700 -1.546 0.000 0.795 194 E HN 0.472 nan 8.360 nan 0.000 0.492 195 G N -0.306 108.237 108.800 -0.428 0.000 2.887 195 G HA2 0.342 4.301 3.960 -0.001 0.000 0.210 195 G HA3 0.342 4.301 3.960 -0.001 0.000 0.210 195 G C 1.143 176.263 174.900 0.368 0.000 1.964 195 G CA 0.113 45.162 45.100 -0.085 0.000 0.738 195 G HN 0.194 nan 8.290 nan 0.000 0.790 196 A N -0.417 122.617 122.820 0.357 0.000 2.121 196 A HA 0.383 4.702 4.320 -0.001 0.000 0.218 196 A C 2.036 179.763 177.584 0.238 0.000 1.154 196 A CA 1.722 53.939 52.037 0.299 0.000 0.679 196 A CB -0.927 18.157 19.000 0.139 0.000 0.795 196 A HN 2.169 nan 8.150 nan 0.000 0.458 197 G N -0.986 107.921 108.800 0.179 0.000 2.249 197 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.273 197 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.273 197 G C 0.636 175.582 174.900 0.076 0.000 1.036 197 G CA 0.698 45.869 45.100 0.117 0.000 0.824 197 G HN 0.482 nan 8.290 nan 0.000 0.504 198 I N -0.785 119.823 120.570 0.064 0.000 2.296 198 I HA 0.037 4.207 4.170 -0.001 0.000 0.242 198 I C 1.425 177.554 176.117 0.021 0.000 1.087 198 I CA 0.581 61.903 61.300 0.038 0.000 1.393 198 I CB -0.069 37.949 38.000 0.030 0.000 1.093 198 I HN 0.074 nan 8.210 nan 0.000 0.421 199 V N 4.043 123.965 119.914 0.013 0.000 2.488 199 V HA 0.163 4.283 4.120 -0.001 0.000 0.277 199 V C -1.961 174.137 176.094 0.006 0.000 1.046 199 V CA -1.513 60.784 62.300 -0.005 0.000 0.986 199 V CB 0.239 32.042 31.823 -0.033 0.000 0.989 199 V HN 0.124 nan 8.190 nan 0.000 0.475 200 P HA 0.035 nan 4.420 nan 0.000 0.269 200 P C 0.784 178.109 177.300 0.043 0.000 1.209 200 P CA -0.368 62.749 63.100 0.028 0.000 0.776 200 P CB 1.171 32.890 31.700 0.031 0.000 0.876 201 L N 3.655 124.920 121.223 0.070 0.000 2.129 201 L HA -0.255 4.084 4.340 -0.001 0.000 0.212 201 L C 2.163 179.120 176.870 0.146 0.000 1.087 201 L CA 2.470 57.382 54.840 0.119 0.000 0.757 201 L CB -1.539 40.604 42.059 0.140 0.000 0.896 201 L HN 0.554 nan 8.230 nan 0.000 0.434 202 N N -1.415 117.368 118.700 0.140 0.000 2.142 202 N HA -0.193 4.547 4.740 -0.001 0.000 0.186 202 N C 1.706 177.297 175.510 0.136 0.000 1.023 202 N CA 1.466 54.639 53.050 0.205 0.000 0.852 202 N CB -0.364 38.243 38.487 0.200 0.000 0.998 202 N HN 0.249 nan 8.380 nan 0.000 0.424 203 I N 1.353 121.941 120.570 0.031 0.000 2.286 203 I HA -0.147 4.022 4.170 -0.001 0.000 0.245 203 I C 2.565 178.593 176.117 -0.148 0.000 1.104 203 I CA 1.105 62.347 61.300 -0.097 0.000 1.397 203 I CB -1.309 36.648 38.000 -0.071 0.000 1.072 203 I HN 0.458 nan 8.210 nan 0.000 0.417 204 E N 0.933 121.087 120.200 -0.077 0.000 2.085 204 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 204 E C 1.971 178.528 176.600 -0.070 0.000 0.994 204 E CA 2.057 58.382 56.400 -0.126 0.000 0.801 204 E CB 0.079 29.762 29.700 -0.030 0.000 0.743 204 E HN 0.352 nan 8.360 nan 0.000 0.453 205 T N 1.478 116.073 114.554 0.069 0.000 2.821 205 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 205 T C 1.739 176.473 174.700 0.056 0.000 1.046 205 T CA 1.138 63.336 62.100 0.163 0.000 1.139 205 T CB -0.255 68.738 68.868 0.207 0.000 0.871 205 T HN 0.200 nan 8.240 nan 0.000 0.454 206 L N 1.026 122.091 121.223 -0.264 0.000 2.046 206 L HA 0.062 4.401 4.340 -0.001 0.000 0.208 206 L C 2.059 178.727 176.870 -0.338 0.000 1.077 206 L CA 1.605 56.059 54.840 -0.643 0.000 0.747 206 L CB -0.789 40.525 42.059 -1.242 0.000 0.896 206 L HN 0.228 nan 8.230 nan 0.000 0.432 207 L N -1.579 119.474 121.223 -0.283 0.000 2.017 207 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 207 L C 2.508 179.289 176.870 -0.149 0.000 1.073 207 L CA 1.267 55.951 54.840 -0.261 0.000 0.745 207 L CB -0.757 41.087 42.059 -0.358 0.000 0.894 207 L HN 0.207 nan 8.230 nan 0.000 0.432 208 F N -0.644 119.278 119.950 -0.047 0.000 2.171 208 F HA -0.231 4.295 4.527 -0.001 0.000 0.300 208 F C 2.553 178.440 175.800 0.145 0.000 1.090 208 F CA 1.127 59.151 58.000 0.041 0.000 1.293 208 F CB -0.554 38.557 39.000 0.186 0.000 1.013 208 F HN 0.076 nan 8.300 nan 0.000 0.486 209 M N -0.272 119.527 119.600 0.331 0.000 2.132 209 M HA -0.147 4.333 4.480 -0.001 0.000 0.263 209 M C 2.035 178.414 176.300 0.131 0.000 1.065 209 M CA 1.544 57.013 55.300 0.280 0.000 1.122 209 M CB -0.527 32.216 32.600 0.239 0.000 1.365 209 M HN 0.019 nan 8.290 nan 0.000 0.411 210 V N 1.114 121.054 119.914 0.044 0.000 2.358 210 V HA -0.281 3.838 4.120 -0.001 0.000 0.246 210 V C 2.545 178.670 176.094 0.052 0.000 1.047 210 V CA 1.445 63.751 62.300 0.009 0.000 1.035 210 V CB -0.722 31.062 31.823 -0.064 0.000 0.658 210 V HN 0.477 nan 8.190 nan 0.000 0.452 211 L N -0.471 120.782 121.223 0.049 0.000 2.027 211 L HA -0.136 4.203 4.340 -0.001 0.000 0.206 211 L C 2.435 179.444 176.870 0.232 0.000 1.074 211 L CA 1.514 56.392 54.840 0.064 0.000 0.745 211 L CB -0.736 41.184 42.059 -0.231 0.000 0.898 211 L HN 0.310 nan 8.230 nan 0.000 0.433 212 D N -0.101 120.487 120.400 0.313 0.000 2.092 212 D HA -0.161 4.479 4.640 -0.001 0.000 0.193 212 D C 2.327 178.764 176.300 0.229 0.000 0.994 212 D CA 1.303 55.516 54.000 0.355 0.000 0.828 212 D CB -0.282 40.800 40.800 0.469 0.000 0.963 212 D HN 0.071 nan 8.370 nan 0.000 0.450 213 V N 0.937 120.942 119.914 0.151 0.000 2.332 213 V HA -0.224 3.896 4.120 -0.001 0.000 0.248 213 V C 2.542 178.726 176.094 0.150 0.000 1.055 213 V CA 1.737 64.101 62.300 0.108 0.000 1.038 213 V CB -0.544 31.308 31.823 0.048 0.000 0.651 213 V HN 0.125 nan 8.190 nan 0.000 0.450 214 S N 0.202 115.993 115.700 0.151 0.000 2.368 214 S HA -0.109 4.360 4.470 -0.001 0.000 0.224 214 S C 2.107 176.844 174.600 0.228 0.000 1.029 214 S CA 1.353 59.653 58.200 0.167 0.000 0.988 214 S CB -0.414 62.868 63.200 0.137 0.000 0.838 214 S HN 0.655 nan 8.310 nan 0.000 0.462 215 A N 0.773 123.738 122.820 0.241 0.000 2.119 215 A HA 0.055 4.375 4.320 -0.001 0.000 0.216 215 A C 1.929 179.629 177.584 0.192 0.000 1.152 215 A CA 0.942 53.134 52.037 0.259 0.000 0.708 215 A CB -0.049 19.103 19.000 0.252 0.000 0.805 215 A HN 0.412 nan 8.150 nan 0.000 0.460 216 K N -1.424 119.107 120.400 0.218 0.000 2.313 216 K HA 0.170 4.490 4.320 -0.001 0.000 0.215 216 K C 1.685 178.501 176.600 0.360 0.000 1.109 216 K CA 0.808 57.231 56.287 0.226 0.000 0.895 216 K CB -0.046 32.584 32.500 0.215 0.000 1.234 216 K HN 0.134 nan 8.250 nan 0.000 0.463 217 V N 1.350 121.469 119.914 0.341 0.000 2.453 217 V HA -0.104 4.016 4.120 -0.001 0.000 0.247 217 V C 2.253 178.579 176.094 0.386 0.000 1.048 217 V CA 2.187 64.734 62.300 0.412 0.000 1.049 217 V CB -0.764 31.182 31.823 0.205 0.000 0.672 217 V HN 0.525 nan 8.190 nan 0.000 0.457 218 G N -0.426 108.545 108.800 0.285 0.000 2.453 218 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.215 218 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.215 218 G C 1.566 176.624 174.900 0.264 0.000 1.201 218 G CA 1.045 46.286 45.100 0.235 0.000 0.784 218 G HN 0.449 nan 8.290 nan 0.000 0.545 219 F N 2.501 122.529 119.950 0.129 0.000 2.095 219 F HA -0.037 4.490 4.527 -0.000 0.000 0.298 219 F C 2.585 178.407 175.800 0.038 0.000 1.104 219 F CA 1.849 59.899 58.000 0.083 0.000 1.232 219 F CB -0.572 38.494 39.000 0.110 0.000 0.987 219 F HN 0.124 nan 8.300 nan 0.000 0.475 220 G N 0.804 109.841 108.800 0.395 0.000 2.459 220 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.217 220 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.217 220 G C 1.800 176.677 174.900 -0.038 0.000 1.183 220 G CA 1.220 46.338 45.100 0.030 0.000 0.776 220 G HN 0.449 nan 8.290 nan 0.000 0.552 221 L N 0.136 121.529 121.223 0.285 0.000 2.012 221 L HA -0.103 4.237 4.340 -0.001 0.000 0.210 221 L C 2.924 179.844 176.870 0.085 0.000 1.073 221 L CA 0.953 55.965 54.840 0.287 0.000 0.748 221 L CB -0.428 41.805 42.059 0.289 0.000 0.891 221 L HN 0.219 nan 8.230 nan 0.000 0.431 222 I N -0.616 119.959 120.570 0.007 0.000 2.179 222 I HA -0.316 3.853 4.170 -0.001 0.000 0.242 222 I C 2.520 178.530 176.117 -0.178 0.000 1.088 222 I CA 1.139 62.388 61.300 -0.084 0.000 1.357 222 I CB -0.278 37.642 38.000 -0.133 0.000 1.051 222 I HN 0.242 nan 8.210 nan 0.000 0.409 223 L N 1.043 122.092 121.223 -0.290 0.000 1.994 223 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 223 L C 2.246 178.904 176.870 -0.355 0.000 1.071 223 L CA 1.922 56.533 54.840 -0.382 0.000 0.745 223 L CB -0.581 41.205 42.059 -0.454 0.000 0.892 223 L HN 0.120 nan 8.230 nan 0.000 0.431 224 L N -0.133 120.879 121.223 -0.352 0.000 2.275 224 L HA -0.100 4.240 4.340 -0.001 0.000 0.215 224 L C 2.484 179.272 176.870 -0.137 0.000 1.119 224 L CA 1.174 55.761 54.840 -0.422 0.000 0.790 224 L CB -0.607 41.129 42.059 -0.538 0.000 0.919 224 L HN 0.441 nan 8.230 nan 0.000 0.443 225 R N -0.069 120.414 120.500 -0.029 0.000 2.317 225 R HA 0.107 4.446 4.340 -0.001 0.000 0.208 225 R C 1.031 177.360 176.300 0.048 0.000 0.914 225 R CA 0.182 56.324 56.100 0.069 0.000 1.060 225 R CB -0.167 30.196 30.300 0.105 0.000 1.015 225 R HN 0.254 nan 8.270 nan 0.000 0.498 226 S N 0.304 115.989 115.700 -0.025 0.000 2.645 226 S HA 0.217 4.686 4.470 -0.001 0.000 0.266 226 S C 0.735 175.381 174.600 0.078 0.000 1.258 226 S CA -0.833 57.358 58.200 -0.014 0.000 0.990 226 S CB 1.939 65.080 63.200 -0.098 0.000 0.967 226 S HN 0.252 nan 8.310 nan 0.000 0.556 227 R N 0.327 120.885 120.500 0.097 0.000 2.280 227 R HA 0.367 4.706 4.340 -0.001 0.000 0.195 227 R C 2.064 178.499 176.300 0.225 0.000 0.935 227 R CA 0.927 57.162 56.100 0.226 0.000 1.033 227 R CB -1.033 29.312 30.300 0.076 0.000 0.964 227 R HN 0.820 nan 8.270 nan 0.000 0.489 228 A N 1.080 123.923 122.820 0.038 0.000 2.125 228 A HA -0.096 4.223 4.320 -0.001 0.000 0.219 228 A C 1.877 179.390 177.584 -0.118 0.000 1.156 228 A CA 1.394 53.408 52.037 -0.038 0.000 0.671 228 A CB -0.842 18.091 19.000 -0.112 0.000 0.794 228 A HN 0.544 nan 8.150 nan 0.000 0.459 229 I N -5.049 115.390 120.570 -0.218 0.000 3.111 229 I HA 0.157 4.327 4.170 -0.001 0.000 0.272 229 I C 0.022 176.104 176.117 -0.058 0.000 1.268 229 I CA -0.100 60.981 61.300 -0.366 0.000 1.467 229 I CB -0.272 37.413 38.000 -0.525 0.000 1.087 229 I HN 0.051 nan 8.210 nan 0.000 0.467 230 F N 2.971 122.959 119.950 0.063 0.000 2.456 230 F HA 0.526 5.053 4.527 -0.000 0.000 0.358 230 F C 1.529 177.382 175.800 0.089 0.000 1.095 230 F CA -0.148 57.906 58.000 0.090 0.000 1.216 230 F CB 0.721 39.752 39.000 0.051 0.000 1.125 230 F HN -0.044 nan 8.300 nan 0.000 0.549 231 G N 0.000 108.939 108.800 0.232 0.000 5.446 231 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 231 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 231 G CA 0.000 45.192 45.100 0.153 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925