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 3haq_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 LYALYVLFFG 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 0.000 174.977 174.900 0.128 0.000 0.946 6 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 7 R N 1.776 122.376 120.500 0.165 0.000 2.489 7 R HA 0.181 4.519 4.340 -0.003 0.000 0.287 7 R C -1.342 175.142 176.300 0.307 0.000 1.053 7 R CA -1.221 55.001 56.100 0.203 0.000 1.036 7 R CB 1.513 31.930 30.300 0.195 0.000 0.966 7 R HN 0.167 nan 8.270 nan 0.000 0.432 8 P HA -0.219 nan 4.420 nan 0.000 0.219 8 P C 0.791 178.073 177.300 -0.030 0.000 1.146 8 P CA 1.285 64.441 63.100 0.093 0.000 0.808 8 P CB 0.152 31.894 31.700 0.070 0.000 0.779 9 E N 0.574 120.837 120.200 0.105 0.000 2.472 9 E HA -0.163 4.185 4.350 -0.003 0.000 0.200 9 E C 1.973 178.592 176.600 0.032 0.000 1.046 9 E CA 0.510 56.991 56.400 0.136 0.000 0.871 9 E CB -1.375 28.476 29.700 0.251 0.000 0.806 9 E HN 0.547 nan 8.360 nan 0.000 0.533 10 W N 1.323 122.619 121.300 -0.007 0.000 2.350 10 W HA -0.200 4.464 4.660 0.006 0.000 0.289 10 W C 1.620 178.079 176.519 -0.100 0.000 1.215 10 W CA 0.682 58.008 57.345 -0.031 0.000 1.236 10 W CB -0.804 28.638 29.460 -0.030 0.000 1.130 10 W HN 0.064 nan 8.180 nan 0.000 0.541 11 I N 0.931 120.756 120.570 -1.241 0.000 2.286 11 I HA -0.190 3.978 4.170 -0.003 0.000 0.248 11 I C 2.032 177.712 176.117 -0.728 0.000 1.115 11 I CA 1.752 62.184 61.300 -1.446 0.000 1.392 11 I CB -0.669 36.273 38.000 -1.764 0.000 1.065 11 I HN 0.030 nan 8.210 nan 0.000 0.418 12 W N -0.280 120.907 121.300 -0.188 0.000 2.576 12 W HA 0.108 4.764 4.660 -0.007 0.000 0.270 12 W C 2.198 178.753 176.519 0.060 0.000 1.255 12 W CA 0.001 57.314 57.345 -0.055 0.000 1.314 12 W CB -0.400 29.045 29.460 -0.024 0.000 1.101 12 W HN 0.018 nan 8.180 nan 0.000 0.595 13 L N 0.330 121.706 121.223 0.254 0.000 2.141 13 L HA -0.122 4.216 4.340 -0.003 0.000 0.209 13 L C 2.601 179.627 176.870 0.260 0.000 1.094 13 L CA 1.201 56.223 54.840 0.303 0.000 0.763 13 L CB -0.961 41.200 42.059 0.170 0.000 0.908 13 L HN 0.026 nan 8.230 nan 0.000 0.437 14 A N 0.026 122.960 122.820 0.190 0.000 1.898 14 A HA -0.031 4.287 4.320 -0.003 0.000 0.214 14 A C 2.209 179.856 177.584 0.105 0.000 1.183 14 A CA 0.851 52.996 52.037 0.180 0.000 0.622 14 A CB -0.475 18.699 19.000 0.289 0.000 0.824 14 A HN 0.293 nan 8.150 nan 0.000 0.444 15 L N -0.374 120.889 121.223 0.066 0.000 2.093 15 L HA -0.072 4.266 4.340 -0.003 0.000 0.208 15 L C 2.774 179.653 176.870 0.014 0.000 1.085 15 L CA 1.048 55.925 54.840 0.061 0.000 0.755 15 L CB -0.604 41.523 42.059 0.113 0.000 0.904 15 L HN 0.467 nan 8.230 nan 0.000 0.435 16 G N -0.989 107.783 108.800 -0.046 0.000 2.422 16 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.218 16 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.218 16 G C 1.588 176.262 174.900 -0.376 0.000 1.146 16 G CA 1.334 46.170 45.100 -0.441 0.000 0.769 16 G HN 0.285 nan 8.290 nan 0.000 0.547 17 T N 1.592 116.094 114.554 -0.087 0.000 2.701 17 T HA 0.046 4.394 4.350 -0.003 0.000 0.263 17 T C 2.860 177.703 174.700 0.238 0.000 1.040 17 T CA 1.538 63.705 62.100 0.112 0.000 1.147 17 T CB -0.467 68.462 68.868 0.101 0.000 0.865 17 T HN 0.371 nan 8.240 nan 0.000 0.426 18 A N 1.484 124.384 122.820 0.134 0.000 1.873 18 A HA -0.088 4.230 4.320 -0.003 0.000 0.218 18 A C 2.313 179.920 177.584 0.038 0.000 1.193 18 A CA 1.590 53.686 52.037 0.098 0.000 0.629 18 A CB -1.036 18.002 19.000 0.064 0.000 0.826 18 A HN 0.490 nan 8.150 nan 0.000 0.447 19 L N -1.243 119.978 121.223 -0.003 0.000 2.093 19 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 19 L C 2.765 179.601 176.870 -0.056 0.000 1.085 19 L CA 0.934 55.752 54.840 -0.038 0.000 0.755 19 L CB -0.486 41.548 42.059 -0.042 0.000 0.904 19 L HN 0.338 nan 8.230 nan 0.000 0.435 20 M N -0.416 119.168 119.600 -0.027 0.000 2.200 20 M HA -0.024 4.454 4.480 -0.003 0.000 0.265 20 M C 2.378 178.644 176.300 -0.057 0.000 1.066 20 M CA 1.578 56.880 55.300 0.003 0.000 1.127 20 M CB -1.594 31.067 32.600 0.102 0.000 1.379 20 M HN 0.286 nan 8.290 nan 0.000 0.420 21 G N 0.414 109.164 108.800 -0.083 0.000 2.404 21 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.215 21 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.215 21 G C 1.691 176.412 174.900 -0.298 0.000 1.174 21 G CA 0.363 45.170 45.100 -0.489 0.000 0.780 21 G HN 0.377 nan 8.290 nan 0.000 0.537 22 L N 0.790 121.914 121.223 -0.165 0.000 2.046 22 L HA -0.001 4.337 4.340 -0.003 0.000 0.208 22 L C 3.158 179.930 176.870 -0.164 0.000 1.077 22 L CA 1.137 55.899 54.840 -0.131 0.000 0.747 22 L CB -0.636 41.369 42.059 -0.091 0.000 0.896 22 L HN 0.331 nan 8.230 nan 0.000 0.432 23 G N -1.028 107.619 108.800 -0.255 0.000 2.408 23 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.217 23 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.217 23 G C 1.561 176.046 174.900 -0.693 0.000 1.150 23 G CA 1.110 45.884 45.100 -0.543 0.000 0.776 23 G HN 0.278 nan 8.290 nan 0.000 0.542 24 T N 1.747 116.088 114.554 -0.356 0.000 2.652 24 T HA -0.090 4.258 4.350 -0.003 0.000 0.267 24 T C 2.394 177.044 174.700 -0.083 0.000 1.039 24 T CA 1.070 63.071 62.100 -0.165 0.000 1.153 24 T CB -0.294 68.482 68.868 -0.153 0.000 0.863 24 T HN 0.121 nan 8.240 nan 0.000 0.428 25 L N -0.450 120.709 121.223 -0.107 0.000 2.012 25 L HA -0.135 4.203 4.340 -0.003 0.000 0.210 25 L C 2.461 179.365 176.870 0.057 0.000 1.073 25 L CA 1.829 56.651 54.840 -0.031 0.000 0.748 25 L CB -0.752 41.281 42.059 -0.044 0.000 0.891 25 L HN 0.269 nan 8.230 nan 0.000 0.431 26 Y N 0.514 120.775 120.300 -0.065 0.000 2.114 26 Y HA -0.301 4.248 4.550 -0.001 0.000 0.282 26 Y C 2.422 178.476 175.900 0.257 0.000 1.165 26 Y CA 1.507 59.631 58.100 0.040 0.000 1.148 26 Y CB -0.359 38.091 38.460 -0.017 0.000 0.972 26 Y HN -0.013 nan 8.280 nan 0.000 0.504 27 F N -0.963 118.994 119.950 0.010 0.000 2.186 27 F HA -0.131 4.394 4.527 -0.004 0.000 0.299 27 F C 2.226 178.064 175.800 0.063 0.000 1.090 27 F CA 0.792 58.817 58.000 0.042 0.000 1.307 27 F CB -1.515 37.563 39.000 0.129 0.000 1.019 27 F HN 0.181 nan 8.300 nan 0.000 0.489 28 L N -0.075 121.272 121.223 0.207 0.000 2.017 28 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 28 L C 2.272 179.151 176.870 0.015 0.000 1.073 28 L CA 1.465 56.366 54.840 0.101 0.000 0.745 28 L CB -0.898 41.197 42.059 0.060 0.000 0.894 28 L HN -0.061 nan 8.230 nan 0.000 0.432 29 V N -0.050 119.862 119.914 -0.004 0.000 2.287 29 V HA -0.276 3.842 4.120 -0.003 0.000 0.248 29 V C 2.713 178.744 176.094 -0.105 0.000 1.053 29 V CA 1.873 64.149 62.300 -0.039 0.000 1.027 29 V CB -0.823 30.997 31.823 -0.005 0.000 0.646 29 V HN 0.416 nan 8.190 nan 0.000 0.447 30 K N 0.503 120.803 120.400 -0.166 0.000 2.097 30 K HA -0.062 4.256 4.320 -0.003 0.000 0.205 30 K C 2.213 178.511 176.600 -0.504 0.000 1.050 30 K CA 1.487 57.630 56.287 -0.240 0.000 0.938 30 K CB -0.893 31.500 32.500 -0.178 0.000 0.718 30 K HN 0.553 nan 8.250 nan 0.000 0.442 31 G N 0.761 109.234 108.800 -0.545 0.000 2.421 31 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.217 31 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.217 31 G C 1.529 176.196 174.900 -0.387 0.000 1.143 31 G CA 0.217 44.815 45.100 -0.837 0.000 0.784 31 G HN 0.164 nan 8.290 nan 0.000 0.541 32 M N 0.849 120.327 119.600 -0.203 0.000 2.419 32 M HA 0.099 4.577 4.480 -0.003 0.000 0.264 32 M C 2.663 178.896 176.300 -0.112 0.000 1.082 32 M CA 0.939 56.169 55.300 -0.116 0.000 1.119 32 M CB 0.043 32.606 32.600 -0.060 0.000 1.398 32 M HN 0.265 nan 8.290 nan 0.000 0.453 33 G N 0.004 108.721 108.800 -0.139 0.000 2.598 33 G HA2 0.024 3.982 3.960 -0.003 0.000 0.215 33 G HA3 0.024 3.982 3.960 -0.003 0.000 0.215 33 G C 0.547 175.393 174.900 -0.088 0.000 1.131 33 G CA 0.022 45.063 45.100 -0.097 0.000 0.785 33 G HN 0.276 nan 8.290 nan 0.000 0.539 34 V N 1.106 120.933 119.914 -0.145 0.000 2.567 34 V HA 0.435 4.553 4.120 -0.003 0.000 0.289 34 V C 1.251 177.335 176.094 -0.017 0.000 1.049 34 V CA 0.428 62.688 62.300 -0.065 0.000 0.969 34 V CB 1.884 33.639 31.823 -0.114 0.000 0.995 34 V HN 0.308 nan 8.190 nan 0.000 0.471 35 S N 2.598 118.324 115.700 0.044 0.000 2.527 35 S HA 0.104 4.572 4.470 -0.003 0.000 0.227 35 S C 0.650 175.289 174.600 0.066 0.000 1.059 35 S CA 0.099 58.323 58.200 0.039 0.000 0.919 35 S CB -0.244 62.977 63.200 0.034 0.000 0.805 35 S HN 0.837 nan 8.310 nan 0.000 0.500 36 D N 4.927 125.405 120.400 0.130 0.000 2.554 36 D HA 0.080 4.718 4.640 -0.003 0.000 0.251 36 D C -1.105 175.239 176.300 0.074 0.000 1.213 36 D CA -1.074 53.015 54.000 0.147 0.000 0.900 36 D CB 0.941 41.929 40.800 0.313 0.000 1.135 36 D HN 0.102 nan 8.370 nan 0.000 0.522 37 P HA -0.144 nan 4.420 nan 0.000 0.218 37 P C 0.588 177.895 177.300 0.012 0.000 1.149 37 P CA 0.947 64.062 63.100 0.024 0.000 0.817 37 P CB 0.330 32.040 31.700 0.017 0.000 0.785 38 D N 0.072 120.489 120.400 0.027 0.000 2.117 38 D HA -0.076 4.561 4.640 -0.003 0.000 0.198 38 D C 2.222 178.558 176.300 0.059 0.000 0.982 38 D CA 1.584 55.600 54.000 0.027 0.000 0.828 38 D CB -0.793 40.051 40.800 0.074 0.000 0.967 38 D HN 0.064 nan 8.370 nan 0.000 0.464 39 A N 0.750 123.550 122.820 -0.032 0.000 1.930 39 A HA -0.190 4.128 4.320 -0.003 0.000 0.217 39 A C 1.961 179.635 177.584 0.150 0.000 1.175 39 A CA 1.205 53.180 52.037 -0.103 0.000 0.627 39 A CB -0.348 18.232 19.000 -0.701 0.000 0.815 39 A HN 0.079 nan 8.150 nan 0.000 0.443 40 K N -0.175 120.274 120.400 0.081 0.000 2.089 40 K HA -0.202 4.116 4.320 -0.003 0.000 0.210 40 K C 1.912 178.564 176.600 0.086 0.000 1.048 40 K CA 1.616 57.954 56.287 0.085 0.000 0.926 40 K CB -0.158 32.356 32.500 0.022 0.000 0.714 40 K HN 0.300 nan 8.250 nan 0.000 0.448 41 K N 0.154 120.551 120.400 -0.006 0.000 2.097 41 K HA -0.094 4.224 4.320 -0.003 0.000 0.205 41 K C 2.098 178.611 176.600 -0.145 0.000 1.050 41 K CA 1.265 57.483 56.287 -0.116 0.000 0.938 41 K CB -0.378 31.972 32.500 -0.249 0.000 0.718 41 K HN 0.111 nan 8.250 nan 0.000 0.442 42 F N 0.101 120.029 119.950 -0.036 0.000 2.186 42 F HA -0.149 4.376 4.527 -0.003 0.000 0.299 42 F C 2.284 178.003 175.800 -0.135 0.000 1.090 42 F CA 1.050 58.989 58.000 -0.102 0.000 1.307 42 F CB -0.799 38.079 39.000 -0.203 0.000 1.019 42 F HN 0.001 nan 8.300 nan 0.000 0.489 43 Y N -0.271 120.073 120.300 0.074 0.000 2.200 43 Y HA -0.181 4.367 4.550 -0.003 0.000 0.290 43 Y C 2.514 178.438 175.900 0.039 0.000 1.137 43 Y CA 1.185 59.295 58.100 0.015 0.000 1.163 43 Y CB -0.990 37.461 38.460 -0.014 0.000 0.988 43 Y HN 0.014 nan 8.280 nan 0.000 0.518 44 A N 0.197 123.125 122.820 0.180 0.000 1.877 44 A HA -0.185 4.133 4.320 -0.003 0.000 0.216 44 A C 2.217 179.861 177.584 0.099 0.000 1.186 44 A CA 1.945 54.050 52.037 0.113 0.000 0.620 44 A CB -1.065 17.972 19.000 0.062 0.000 0.822 44 A HN 0.480 nan 8.150 nan 0.000 0.443 45 I N -0.582 120.034 120.570 0.078 0.000 2.202 45 I HA -0.198 3.970 4.170 -0.003 0.000 0.242 45 I C 2.439 178.630 176.117 0.124 0.000 1.091 45 I CA 1.786 63.137 61.300 0.085 0.000 1.368 45 I CB -0.577 37.461 38.000 0.064 0.000 1.058 45 I HN 0.254 nan 8.210 nan 0.000 0.410 46 T N -0.530 114.097 114.554 0.122 0.000 2.942 46 T HA -0.081 4.267 4.350 -0.003 0.000 0.265 46 T C 1.871 176.717 174.700 0.243 0.000 1.062 46 T CA 1.502 63.679 62.100 0.129 0.000 1.139 46 T CB -0.201 68.646 68.868 -0.034 0.000 0.883 46 T HN 0.324 nan 8.240 nan 0.000 0.468 47 T N 2.393 117.098 114.554 0.252 0.000 2.857 47 T HA 0.137 4.484 4.350 -0.003 0.000 0.266 47 T C 1.950 176.791 174.700 0.235 0.000 1.048 47 T CA 0.621 62.923 62.100 0.338 0.000 1.139 47 T CB -0.350 68.687 68.868 0.281 0.000 0.874 47 T HN 0.222 nan 8.240 nan 0.000 0.455 48 L N 0.808 122.134 121.223 0.173 0.000 2.131 48 L HA -0.098 4.240 4.340 -0.003 0.000 0.210 48 L C 2.566 179.527 176.870 0.151 0.000 1.092 48 L CA 0.706 55.627 54.840 0.134 0.000 0.759 48 L CB -0.613 41.506 42.059 0.101 0.000 0.903 48 L HN 0.145 nan 8.230 nan 0.000 0.435 49 V N 0.566 120.586 119.914 0.177 0.000 2.220 49 V HA -0.194 3.924 4.120 -0.003 0.000 0.246 49 V C -0.281 175.929 176.094 0.194 0.000 1.049 49 V CA 2.310 64.718 62.300 0.180 0.000 1.003 49 V CB -1.775 30.148 31.823 0.167 0.000 0.634 49 V HN 0.388 nan 8.190 nan 0.000 0.444 50 P HA -0.070 nan 4.420 nan 0.000 0.223 50 P C 1.446 178.850 177.300 0.173 0.000 1.151 50 P CA 1.807 65.010 63.100 0.173 0.000 0.787 50 P CB -0.042 31.721 31.700 0.106 0.000 0.788 51 A N 0.249 123.163 122.820 0.158 0.000 1.873 51 A HA -0.131 4.187 4.320 -0.003 0.000 0.215 51 A C 2.289 179.995 177.584 0.204 0.000 1.186 51 A CA 1.271 53.406 52.037 0.163 0.000 0.616 51 A CB -1.513 17.556 19.000 0.115 0.000 0.823 51 A HN 0.105 nan 8.150 nan 0.000 0.442 52 I N -0.106 120.560 120.570 0.161 0.000 2.179 52 I HA -0.290 3.878 4.170 -0.003 0.000 0.242 52 I C 2.994 179.211 176.117 0.166 0.000 1.088 52 I CA 1.141 62.525 61.300 0.140 0.000 1.357 52 I CB -0.372 37.712 38.000 0.139 0.000 1.051 52 I HN 0.347 nan 8.210 nan 0.000 0.409 53 A N 0.705 123.650 122.820 0.209 0.000 1.908 53 A HA -0.285 4.033 4.320 -0.003 0.000 0.218 53 A C 2.273 180.055 177.584 0.330 0.000 1.181 53 A CA 1.753 53.950 52.037 0.266 0.000 0.627 53 A CB -1.119 18.056 19.000 0.290 0.000 0.818 53 A HN 0.485 nan 8.150 nan 0.000 0.445 54 F N 1.912 121.939 119.950 0.130 0.000 2.091 54 F HA -0.245 4.279 4.527 -0.005 0.000 0.299 54 F C 2.739 178.599 175.800 0.098 0.000 1.103 54 F CA 2.738 60.797 58.000 0.099 0.000 1.228 54 F CB -0.774 38.253 39.000 0.045 0.000 0.984 54 F HN 0.339 nan 8.300 nan 0.000 0.477 55 T N -1.526 113.035 114.554 0.012 0.000 2.833 55 T HA -0.192 4.156 4.350 -0.003 0.000 0.269 55 T C 1.875 176.490 174.700 -0.141 0.000 1.054 55 T CA 1.467 63.484 62.100 -0.138 0.000 1.135 55 T CB -0.328 68.542 68.868 0.003 0.000 0.869 55 T HN 0.231 nan 8.240 nan 0.000 0.466 56 M N -0.099 119.459 119.600 -0.070 0.000 2.193 56 M HA 0.177 4.655 4.480 -0.003 0.000 0.265 56 M C 2.131 178.313 176.300 -0.197 0.000 1.071 56 M CA 1.070 56.279 55.300 -0.151 0.000 1.140 56 M CB -1.421 31.071 32.600 -0.180 0.000 1.369 56 M HN 0.310 nan 8.290 nan 0.000 0.423 57 Y N 0.454 120.652 120.300 -0.169 0.000 2.207 57 Y HA -0.244 4.303 4.550 -0.004 0.000 0.287 57 Y C 2.401 178.194 175.900 -0.178 0.000 1.156 57 Y CA 1.406 59.414 58.100 -0.153 0.000 1.182 57 Y CB -0.475 37.941 38.460 -0.075 0.000 0.979 57 Y HN 0.145 nan 8.280 nan 0.000 0.521 58 L N -0.932 120.207 121.223 -0.141 0.000 2.072 58 L HA -0.156 4.182 4.340 -0.003 0.000 0.205 58 L C 2.311 179.112 176.870 -0.115 0.000 1.079 58 L CA 1.684 56.401 54.840 -0.205 0.000 0.752 58 L CB -0.908 40.860 42.059 -0.484 0.000 0.906 58 L HN -0.011 nan 8.230 nan 0.000 0.436 59 S N -0.056 115.566 115.700 -0.130 0.000 2.368 59 S HA -0.309 4.158 4.470 -0.003 0.000 0.226 59 S C 1.918 176.527 174.600 0.014 0.000 1.044 59 S CA 2.398 60.560 58.200 -0.063 0.000 1.062 59 S CB -0.505 62.611 63.200 -0.139 0.000 0.931 59 S HN 0.499 nan 8.310 nan 0.000 0.440 60 M N 0.271 119.819 119.600 -0.085 0.000 2.132 60 M HA -0.066 4.412 4.480 -0.003 0.000 0.263 60 M C 2.287 178.597 176.300 0.016 0.000 1.065 60 M CA 1.020 56.283 55.300 -0.062 0.000 1.122 60 M CB -0.595 31.824 32.600 -0.301 0.000 1.365 60 M HN 0.268 nan 8.290 nan 0.000 0.411 61 L N 1.010 122.239 121.223 0.010 0.000 2.043 61 L HA -0.168 4.170 4.340 -0.003 0.000 0.212 61 L C 1.814 178.718 176.870 0.056 0.000 1.075 61 L CA 1.909 56.792 54.840 0.072 0.000 0.752 61 L CB -0.477 41.630 42.059 0.080 0.000 0.891 61 L HN 0.287 nan 8.230 nan 0.000 0.432 62 L N -0.796 120.460 121.223 0.056 0.000 2.612 62 L HA 0.271 4.609 4.340 -0.003 0.000 0.230 62 L C 1.396 178.283 176.870 0.028 0.000 1.140 62 L CA 0.507 55.384 54.840 0.063 0.000 0.896 62 L CB -0.445 41.687 42.059 0.121 0.000 1.065 62 L HN 0.575 nan 8.230 nan 0.000 0.447 63 G N -1.496 107.312 108.800 0.013 0.000 2.159 63 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.227 63 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.227 63 G C -0.107 174.655 174.900 -0.230 0.000 0.986 63 G CA -0.504 44.532 45.100 -0.106 0.000 0.651 63 G HN 0.222 nan 8.290 nan 0.000 0.523 64 Y N -0.518 119.763 120.300 -0.030 0.000 2.519 64 Y HA 0.503 5.051 4.550 -0.004 0.000 0.324 64 Y C 1.585 177.373 175.900 -0.187 0.000 1.214 64 Y CA 0.350 58.411 58.100 -0.065 0.000 1.260 64 Y CB 1.640 40.056 38.460 -0.073 0.000 1.311 64 Y HN 0.961 nan 8.280 nan 0.000 0.505 65 G N 0.799 109.479 108.800 -0.201 0.000 2.147 65 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.244 65 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.244 65 G C -0.978 173.531 174.900 -0.652 0.000 1.005 65 G CA 0.110 44.617 45.100 -0.988 0.000 0.713 65 G HN 0.493 nan 8.290 nan 0.000 0.515 66 L N 0.420 121.529 121.223 -0.190 0.000 2.385 66 L HA 0.911 5.249 4.340 -0.003 0.000 0.273 66 L C -0.060 176.862 176.870 0.087 0.000 0.990 66 L CA 0.109 54.856 54.840 -0.156 0.000 0.821 66 L CB 2.387 44.229 42.059 -0.362 0.000 1.279 66 L HN 0.228 nan 8.230 nan 0.000 0.412 67 T N 4.471 119.107 114.554 0.136 0.000 2.864 67 T HA 0.676 5.024 4.350 -0.003 0.000 0.289 67 T C -1.110 173.596 174.700 0.009 0.000 1.082 67 T CA -0.717 61.449 62.100 0.111 0.000 1.009 67 T CB 1.083 70.049 68.868 0.165 0.000 1.234 67 T HN 0.501 nan 8.240 nan 0.000 0.526 68 M N 3.073 122.667 119.600 -0.009 0.000 2.227 68 M HA 0.509 4.987 4.480 -0.003 0.000 0.335 68 M C -1.121 175.169 176.300 -0.017 0.000 1.053 68 M CA -0.770 54.508 55.300 -0.036 0.000 0.973 68 M CB 1.350 33.916 32.600 -0.058 0.000 1.623 68 M HN 0.291 nan 8.290 nan 0.000 0.434 69 V N 5.519 125.433 119.914 0.001 0.000 2.444 69 V HA 0.435 4.553 4.120 -0.003 0.000 0.294 69 V C -2.190 173.912 176.094 0.014 0.000 1.022 69 V CA -1.559 60.777 62.300 0.060 0.000 0.850 69 V CB 1.920 33.844 31.823 0.167 0.000 0.992 69 V HN 0.610 nan 8.190 nan 0.000 0.426 70 P HA 0.402 nan 4.420 nan 0.000 0.276 70 P C -1.114 176.208 177.300 0.036 0.000 1.253 70 P CA 0.116 63.175 63.100 -0.069 0.000 0.766 70 P CB 0.343 32.022 31.700 -0.036 0.000 0.845 71 F N -1.569 118.269 119.950 -0.188 0.000 2.703 71 F HA 0.612 5.136 4.527 -0.005 0.000 0.308 71 F C 0.565 176.171 175.800 -0.324 0.000 1.126 71 F CA -0.696 57.137 58.000 -0.278 0.000 0.959 71 F CB 0.486 39.229 39.000 -0.429 0.000 1.297 71 F HN 0.505 nan 8.300 nan 0.000 0.441 72 G N 0.658 109.426 108.800 -0.053 0.000 2.283 72 G HA2 0.230 4.188 3.960 -0.003 0.000 0.280 72 G HA3 0.230 4.188 3.960 -0.003 0.000 0.280 72 G C 1.139 176.024 174.900 -0.026 0.000 1.029 72 G CA 0.927 46.072 45.100 0.074 0.000 0.840 72 G HN 2.813 nan 8.290 nan 0.000 0.505 73 G N -1.814 106.956 108.800 -0.049 0.000 2.160 73 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.251 73 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.251 73 G C -0.054 174.786 174.900 -0.101 0.000 1.008 73 G CA 1.106 46.175 45.100 -0.052 0.000 0.724 73 G HN 1.185 nan 8.290 nan 0.000 0.514 74 E N -1.367 118.721 120.200 -0.186 0.000 2.392 74 E HA 0.434 4.782 4.350 -0.003 0.000 0.279 74 E C -0.898 175.522 176.600 -0.301 0.000 0.964 74 E CA -0.914 55.351 56.400 -0.224 0.000 0.777 74 E CB 1.447 30.990 29.700 -0.262 0.000 1.249 74 E HN 0.080 nan 8.360 nan 0.000 0.449 75 Q N 1.713 121.374 119.800 -0.233 0.000 2.322 75 Q HA 0.294 4.632 4.340 -0.003 0.000 0.256 75 Q C -1.479 174.367 176.000 -0.257 0.000 0.960 75 Q CA 0.036 55.710 55.803 -0.215 0.000 0.934 75 Q CB 0.562 29.222 28.738 -0.131 0.000 1.200 75 Q HN 0.306 nan 8.270 nan 0.000 0.435 76 N N 5.036 123.540 118.700 -0.326 0.000 2.400 76 N HA 0.460 5.198 4.740 -0.003 0.000 0.288 76 N C -2.622 172.811 175.510 -0.130 0.000 1.024 76 N CA -1.697 51.174 53.050 -0.298 0.000 0.894 76 N CB 1.512 39.654 38.487 -0.575 0.000 1.173 76 N HN 0.376 nan 8.380 nan 0.000 0.487 77 P HA 0.221 nan 4.420 nan 0.000 0.281 77 P C -0.919 176.327 177.300 -0.090 0.000 1.252 77 P CA -0.017 63.008 63.100 -0.125 0.000 0.778 77 P CB 0.873 32.478 31.700 -0.157 0.000 0.895 78 I N 4.223 124.741 120.570 -0.086 0.000 2.478 78 I HA 0.211 4.379 4.170 -0.003 0.000 0.287 78 I C -0.377 175.729 176.117 -0.019 0.000 1.042 78 I CA -1.143 60.171 61.300 0.023 0.000 1.067 78 I CB 1.247 39.314 38.000 0.113 0.000 1.233 78 I HN 0.281 nan 8.210 nan 0.000 0.431 79 Y N 5.803 126.162 120.300 0.097 0.000 2.600 79 Y HA 0.074 4.623 4.550 -0.003 0.000 0.351 79 Y C 1.273 177.217 175.900 0.073 0.000 1.042 79 Y CA -0.294 57.797 58.100 -0.015 0.000 1.333 79 Y CB 0.465 38.858 38.460 -0.113 0.000 1.172 79 Y HN 0.651 nan 8.280 nan 0.000 0.517 80 W N 1.138 122.540 121.300 0.170 0.000 2.800 80 W HA 0.092 4.751 4.660 -0.002 0.000 0.249 80 W C 0.778 177.383 176.519 0.144 0.000 1.294 80 W CA 0.815 58.278 57.345 0.196 0.000 1.402 80 W CB -0.593 28.904 29.460 0.062 0.000 1.126 80 W HN 0.551 nan 8.180 nan 0.000 0.652 81 A N 1.812 124.308 122.820 -0.541 0.000 2.119 81 A HA -0.063 4.255 4.320 -0.003 0.000 0.217 81 A C 2.156 179.464 177.584 -0.461 0.000 1.153 81 A CA 0.659 52.323 52.037 -0.622 0.000 0.692 81 A CB -0.629 17.939 19.000 -0.720 0.000 0.799 81 A HN 0.296 nan 8.150 nan 0.000 0.458 82 R N -1.500 118.640 120.500 -0.599 0.000 2.120 82 R HA -0.162 4.176 4.340 -0.003 0.000 0.234 82 R C 1.519 177.021 176.300 -1.331 0.000 1.123 82 R CA 1.781 57.153 56.100 -1.214 0.000 0.975 82 R CB -0.410 28.873 30.300 -1.695 0.000 0.866 82 R HN 0.750 nan 8.270 nan 0.000 0.446 83 Y N -0.174 119.817 120.300 -0.515 0.000 2.365 83 Y HA 0.053 4.602 4.550 -0.002 0.000 0.293 83 Y C 2.493 178.335 175.900 -0.096 0.000 1.119 83 Y CA 0.526 58.512 58.100 -0.190 0.000 1.203 83 Y CB -0.239 38.234 38.460 0.022 0.000 1.026 83 Y HN 0.055 nan 8.280 nan 0.000 0.549 84 A N 0.227 123.098 122.820 0.085 0.000 1.933 84 A HA -0.235 4.083 4.320 -0.003 0.000 0.218 84 A C 1.982 179.636 177.584 0.118 0.000 1.175 84 A CA 2.077 54.196 52.037 0.138 0.000 0.628 84 A CB -0.686 18.420 19.000 0.177 0.000 0.814 84 A HN 0.451 nan 8.150 nan 0.000 0.444 85 D N -1.116 119.236 120.400 -0.080 0.000 2.075 85 D HA -0.178 4.460 4.640 -0.003 0.000 0.196 85 D C 1.816 178.174 176.300 0.096 0.000 0.985 85 D CA 1.297 55.282 54.000 -0.025 0.000 0.834 85 D CB -0.426 40.235 40.800 -0.231 0.000 0.987 85 D HN 0.496 nan 8.370 nan 0.000 0.452 86 W N 0.885 122.112 121.300 -0.123 0.000 2.321 86 W HA -0.154 4.503 4.660 -0.006 0.000 0.306 86 W C 2.440 178.842 176.519 -0.194 0.000 1.217 86 W CA 0.287 57.504 57.345 -0.215 0.000 1.257 86 W CB -1.601 27.655 29.460 -0.341 0.000 1.145 86 W HN 0.141 nan 8.180 nan 0.000 0.509 87 L N -0.481 120.737 121.223 -0.009 0.000 2.051 87 L HA -0.248 4.090 4.340 -0.003 0.000 0.214 87 L C 2.103 178.697 176.870 -0.459 0.000 1.076 87 L CA 2.105 56.760 54.840 -0.308 0.000 0.758 87 L CB -0.957 40.772 42.059 -0.551 0.000 0.890 87 L HN -0.147 nan 8.230 nan 0.000 0.433 88 F N -1.868 118.131 119.950 0.082 0.000 2.582 88 F HA 0.074 4.599 4.527 -0.004 0.000 0.290 88 F C 2.421 178.265 175.800 0.074 0.000 1.115 88 F CA 0.882 58.926 58.000 0.074 0.000 1.445 88 F CB -1.244 37.797 39.000 0.067 0.000 1.126 88 F HN 0.149 nan 8.300 nan 0.000 0.574 89 T N -3.037 111.654 114.554 0.229 0.000 2.939 89 T HA -0.103 4.245 4.350 -0.003 0.000 0.254 89 T C 2.121 176.872 174.700 0.085 0.000 1.041 89 T CA 1.371 63.569 62.100 0.164 0.000 1.142 89 T CB -1.113 67.858 68.868 0.172 0.000 0.874 89 T HN 0.292 nan 8.240 nan 0.000 0.452 90 T N 1.195 115.753 114.554 0.007 0.000 2.684 90 T HA -0.030 4.318 4.350 -0.003 0.000 0.267 90 T C -0.166 174.632 174.700 0.163 0.000 1.036 90 T CA 1.265 63.346 62.100 -0.032 0.000 1.148 90 T CB -1.819 66.838 68.868 -0.352 0.000 0.863 90 T HN 0.361 nan 8.240 nan 0.000 0.436 91 P HA 0.107 nan 4.420 nan 0.000 0.221 91 P C 1.755 179.146 177.300 0.152 0.000 1.150 91 P CA 0.632 63.824 63.100 0.153 0.000 0.800 91 P CB -0.271 31.501 31.700 0.120 0.000 0.787 92 L N -0.986 120.323 121.223 0.143 0.000 2.046 92 L HA -0.134 4.204 4.340 -0.003 0.000 0.208 92 L C 2.796 179.729 176.870 0.106 0.000 1.077 92 L CA 1.172 56.088 54.840 0.128 0.000 0.747 92 L CB -0.998 41.140 42.059 0.133 0.000 0.896 92 L HN -0.104 nan 8.230 nan 0.000 0.432 93 L N -0.514 120.744 121.223 0.059 0.000 2.012 93 L HA -0.264 4.074 4.340 -0.003 0.000 0.210 93 L C 2.524 179.450 176.870 0.094 0.000 1.073 93 L CA 1.359 56.154 54.840 -0.075 0.000 0.748 93 L CB -0.491 41.479 42.059 -0.149 0.000 0.891 93 L HN 0.264 nan 8.230 nan 0.000 0.431 94 L N -0.976 120.351 121.223 0.173 0.000 2.083 94 L HA -0.245 4.093 4.340 -0.003 0.000 0.209 94 L C 2.566 179.605 176.870 0.282 0.000 1.083 94 L CA 0.667 55.633 54.840 0.210 0.000 0.752 94 L CB -0.497 41.673 42.059 0.186 0.000 0.899 94 L HN 0.264 nan 8.230 nan 0.000 0.433 95 L N 0.097 121.448 121.223 0.214 0.000 2.017 95 L HA -0.246 4.092 4.340 -0.003 0.000 0.208 95 L C 2.126 179.113 176.870 0.195 0.000 1.073 95 L CA 1.885 56.830 54.840 0.174 0.000 0.745 95 L CB -0.784 41.344 42.059 0.115 0.000 0.894 95 L HN 0.193 nan 8.230 nan 0.000 0.432 96 D N -0.556 120.000 120.400 0.260 0.000 2.133 96 D HA -0.234 4.404 4.640 -0.003 0.000 0.192 96 D C 2.303 178.876 176.300 0.454 0.000 1.001 96 D CA 1.783 56.031 54.000 0.414 0.000 0.844 96 D CB -0.211 40.917 40.800 0.546 0.000 0.944 96 D HN 0.367 nan 8.370 nan 0.000 0.447 97 L N 0.309 121.804 121.223 0.452 0.000 2.046 97 L HA -0.141 4.197 4.340 -0.003 0.000 0.208 97 L C 2.543 179.538 176.870 0.209 0.000 1.077 97 L CA 1.196 56.326 54.840 0.484 0.000 0.747 97 L CB -0.409 42.052 42.059 0.670 0.000 0.896 97 L HN -0.027 nan 8.230 nan 0.000 0.432 98 A N -0.150 122.752 122.820 0.136 0.000 1.969 98 A HA -0.090 4.228 4.320 -0.003 0.000 0.218 98 A C 2.248 179.718 177.584 -0.190 0.000 1.169 98 A CA 1.167 53.034 52.037 -0.282 0.000 0.635 98 A CB -0.486 18.494 19.000 -0.033 0.000 0.810 98 A HN 0.356 nan 8.150 nan 0.000 0.445 99 L N -0.818 120.406 121.223 0.002 0.000 2.131 99 L HA -0.071 4.267 4.340 -0.003 0.000 0.206 99 L C 2.449 179.410 176.870 0.151 0.000 1.087 99 L CA 0.597 55.440 54.840 0.004 0.000 0.767 99 L CB -0.486 41.480 42.059 -0.155 0.000 0.917 99 L HN 0.350 nan 8.230 nan 0.000 0.441 100 L N -0.058 121.331 121.223 0.277 0.000 2.081 100 L HA -0.201 4.137 4.340 -0.003 0.000 0.212 100 L C 2.159 178.993 176.870 -0.061 0.000 1.080 100 L CA 1.427 56.353 54.840 0.143 0.000 0.754 100 L CB -0.403 41.718 42.059 0.104 0.000 0.893 100 L HN 0.304 nan 8.230 nan 0.000 0.433 101 V N -4.824 114.949 119.914 -0.235 0.000 3.621 101 V HA 0.179 4.297 4.120 -0.003 0.000 0.285 101 V C 0.486 176.394 176.094 -0.310 0.000 1.346 101 V CA 0.219 62.292 62.300 -0.378 0.000 1.104 101 V CB -0.056 31.339 31.823 -0.714 0.000 0.913 101 V HN 0.498 nan 8.190 nan 0.000 0.432 102 D N 1.079 121.342 120.400 -0.228 0.000 2.697 102 D HA -0.173 4.465 4.640 -0.003 0.000 0.238 102 D C 0.392 176.555 176.300 -0.228 0.000 1.152 102 D CA 0.872 54.765 54.000 -0.177 0.000 0.666 102 D CB -1.076 39.655 40.800 -0.115 0.000 1.037 102 D HN 1.182 nan 8.370 nan 0.000 0.423 103 A N 1.212 123.821 122.820 -0.351 0.000 2.466 103 A HA 0.335 4.653 4.320 -0.003 0.000 0.238 103 A C 0.448 177.936 177.584 -0.160 0.000 1.074 103 A CA 0.085 51.904 52.037 -0.365 0.000 0.774 103 A CB 0.413 18.994 19.000 -0.698 0.000 1.015 103 A HN 0.359 nan 8.150 nan 0.000 0.498 104 D N 0.915 121.268 120.400 -0.078 0.000 2.414 104 D HA 0.032 4.670 4.640 -0.003 0.000 0.242 104 D C 1.173 177.480 176.300 0.010 0.000 1.129 104 D CA 0.076 54.063 54.000 -0.022 0.000 0.885 104 D CB 0.657 41.461 40.800 0.006 0.000 1.198 104 D HN 0.703 nan 8.370 nan 0.000 0.437 105 Q N 1.789 121.594 119.800 0.010 0.000 2.096 105 Q HA -0.201 4.137 4.340 -0.003 0.000 0.208 105 Q C 1.890 177.921 176.000 0.052 0.000 0.993 105 Q CA 2.079 57.897 55.803 0.026 0.000 0.862 105 Q CB -0.314 28.434 28.738 0.016 0.000 0.915 105 Q HN 0.727 nan 8.270 nan 0.000 0.416 106 G N -0.998 107.834 108.800 0.053 0.000 2.432 106 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.219 106 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.219 106 G C 1.287 176.249 174.900 0.104 0.000 1.135 106 G CA 1.195 46.336 45.100 0.069 0.000 0.767 106 G HN 0.356 nan 8.290 nan 0.000 0.550 107 T N 1.300 115.927 114.554 0.121 0.000 2.777 107 T HA -0.023 4.325 4.350 -0.003 0.000 0.266 107 T C 2.391 177.220 174.700 0.215 0.000 1.040 107 T CA 0.865 63.077 62.100 0.187 0.000 1.141 107 T CB -0.133 68.874 68.868 0.232 0.000 0.868 107 T HN 0.260 nan 8.240 nan 0.000 0.444 108 I N 0.675 121.354 120.570 0.182 0.000 2.179 108 I HA -0.153 4.015 4.170 -0.003 0.000 0.242 108 I C 2.333 178.540 176.117 0.150 0.000 1.088 108 I CA 0.938 62.348 61.300 0.183 0.000 1.357 108 I CB -0.381 37.693 38.000 0.123 0.000 1.051 108 I HN 0.160 nan 8.210 nan 0.000 0.409 109 L N 1.127 122.420 121.223 0.117 0.000 2.046 109 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 109 L C 2.587 179.525 176.870 0.113 0.000 1.077 109 L CA 2.146 57.045 54.840 0.099 0.000 0.747 109 L CB -0.725 41.378 42.059 0.074 0.000 0.896 109 L HN 0.201 nan 8.230 nan 0.000 0.432 110 A N -0.621 122.283 122.820 0.140 0.000 1.883 110 A HA -0.197 4.120 4.320 -0.003 0.000 0.217 110 A C 2.323 180.059 177.584 0.253 0.000 1.186 110 A CA 1.996 54.142 52.037 0.181 0.000 0.624 110 A CB -0.936 18.208 19.000 0.239 0.000 0.822 110 A HN 0.482 nan 8.150 nan 0.000 0.444 111 L N -0.437 120.925 121.223 0.232 0.000 1.970 111 L HA -0.210 4.128 4.340 -0.003 0.000 0.212 111 L C 2.632 179.602 176.870 0.167 0.000 1.071 111 L CA 1.801 56.753 54.840 0.188 0.000 0.751 111 L CB -0.541 41.599 42.059 0.134 0.000 0.889 111 L HN 0.295 nan 8.230 nan 0.000 0.432 112 V N -0.065 119.936 119.914 0.145 0.000 2.287 112 V HA -0.256 3.862 4.120 -0.003 0.000 0.248 112 V C 2.598 178.749 176.094 0.094 0.000 1.053 112 V CA 1.987 64.357 62.300 0.117 0.000 1.027 112 V CB -1.366 30.520 31.823 0.105 0.000 0.646 112 V HN 0.633 nan 8.190 nan 0.000 0.447 113 G N -0.239 108.614 108.800 0.090 0.000 2.514 113 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.217 113 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.217 113 G C 1.807 176.741 174.900 0.056 0.000 1.198 113 G CA 1.294 46.430 45.100 0.059 0.000 0.780 113 G HN 0.634 nan 8.290 nan 0.000 0.565 114 A N 0.783 123.661 122.820 0.097 0.000 1.917 114 A HA -0.159 4.158 4.320 -0.003 0.000 0.219 114 A C 2.046 179.692 177.584 0.104 0.000 1.182 114 A CA 2.402 54.508 52.037 0.115 0.000 0.633 114 A CB -0.752 18.441 19.000 0.323 0.000 0.819 114 A HN 0.457 nan 8.150 nan 0.000 0.448 115 D N -1.161 119.309 120.400 0.117 0.000 2.104 115 D HA -0.056 4.582 4.640 -0.003 0.000 0.194 115 D C 2.046 178.365 176.300 0.032 0.000 0.994 115 D CA 1.742 55.796 54.000 0.089 0.000 0.830 115 D CB -0.348 40.518 40.800 0.110 0.000 0.959 115 D HN 0.346 nan 8.370 nan 0.000 0.452 116 G N 0.441 109.255 108.800 0.023 0.000 2.446 116 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.217 116 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.217 116 G C 1.707 176.605 174.900 -0.003 0.000 1.168 116 G CA 0.870 45.966 45.100 -0.007 0.000 0.771 116 G HN 0.349 nan 8.290 nan 0.000 0.551 117 I N 0.441 121.016 120.570 0.008 0.000 2.194 117 I HA -0.300 3.868 4.170 -0.003 0.000 0.246 117 I C 2.808 178.933 176.117 0.013 0.000 1.093 117 I CA 1.740 63.047 61.300 0.012 0.000 1.355 117 I CB -0.237 37.767 38.000 0.007 0.000 1.046 117 I HN 0.260 nan 8.210 nan 0.000 0.413 118 M N 0.633 120.237 119.600 0.007 0.000 2.067 118 M HA -0.230 4.248 4.480 -0.003 0.000 0.260 118 M C 2.242 178.544 176.300 0.003 0.000 1.069 118 M CA 2.023 57.314 55.300 -0.015 0.000 1.117 118 M CB 0.034 32.620 32.600 -0.023 0.000 1.334 118 M HN 0.101 nan 8.290 nan 0.000 0.407 119 I N 0.079 120.665 120.570 0.028 0.000 2.406 119 I HA -0.079 4.089 4.170 -0.003 0.000 0.249 119 I C 2.661 178.839 176.117 0.102 0.000 1.122 119 I CA 1.416 62.793 61.300 0.128 0.000 1.431 119 I CB -2.231 35.832 38.000 0.105 0.000 1.087 119 I HN 0.416 nan 8.210 nan 0.000 0.424 120 G N 1.364 110.172 108.800 0.012 0.000 2.433 120 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.216 120 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.216 120 G C 1.740 176.575 174.900 -0.108 0.000 1.186 120 G CA 1.796 46.865 45.100 -0.052 0.000 0.779 120 G HN 0.463 nan 8.290 nan 0.000 0.543 121 T N -0.964 113.568 114.554 -0.036 0.000 2.821 121 T HA 0.074 4.422 4.350 -0.003 0.000 0.267 121 T C 2.445 177.124 174.700 -0.035 0.000 1.046 121 T CA 1.613 63.720 62.100 0.011 0.000 1.139 121 T CB -0.662 68.360 68.868 0.256 0.000 0.871 121 T HN 0.265 nan 8.240 nan 0.000 0.454 122 G N 1.685 110.476 108.800 -0.015 0.000 2.446 122 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.217 122 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.217 122 G C 1.455 176.288 174.900 -0.111 0.000 1.168 122 G CA 1.040 46.154 45.100 0.025 0.000 0.771 122 G HN 0.485 nan 8.290 nan 0.000 0.551 123 L N 0.802 121.799 121.223 -0.377 0.000 2.027 123 L HA 0.012 4.350 4.340 -0.003 0.000 0.206 123 L C 2.940 179.550 176.870 -0.435 0.000 1.074 123 L CA 1.450 55.857 54.840 -0.721 0.000 0.745 123 L CB -0.618 41.107 42.059 -0.556 0.000 0.898 123 L HN 0.081 nan 8.230 nan 0.000 0.433 124 V N 0.362 120.008 119.914 -0.447 0.000 2.332 124 V HA -0.262 3.856 4.120 -0.003 0.000 0.248 124 V C 2.638 178.405 176.094 -0.545 0.000 1.055 124 V CA 1.872 63.789 62.300 -0.638 0.000 1.038 124 V CB -1.760 29.352 31.823 -1.184 0.000 0.651 124 V HN 0.653 nan 8.190 nan 0.000 0.450 125 G N -0.296 108.313 108.800 -0.319 0.000 2.446 125 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.217 125 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.217 125 G C 1.749 176.794 174.900 0.242 0.000 1.168 125 G CA 1.029 46.198 45.100 0.115 0.000 0.771 125 G HN 0.640 nan 8.290 nan 0.000 0.551 126 A N 0.088 123.083 122.820 0.292 0.000 2.076 126 A HA 0.123 4.441 4.320 -0.003 0.000 0.220 126 A C 2.194 179.765 177.584 -0.021 0.000 1.160 126 A CA 1.259 53.406 52.037 0.183 0.000 0.653 126 A CB -0.242 18.867 19.000 0.181 0.000 0.801 126 A HN 0.407 nan 8.150 nan 0.000 0.455 127 L N -1.236 119.935 121.223 -0.087 0.000 2.693 127 L HA 0.120 4.458 4.340 -0.003 0.000 0.235 127 L C 0.313 177.140 176.870 -0.072 0.000 1.127 127 L CA -0.261 54.526 54.840 -0.089 0.000 0.914 127 L CB 0.049 42.020 42.059 -0.147 0.000 1.193 127 L HN 0.029 nan 8.230 nan 0.000 0.502 128 T N 0.323 114.834 114.554 -0.072 0.000 2.907 128 T HA 0.106 4.454 4.350 -0.003 0.000 0.298 128 T C 1.048 175.751 174.700 0.005 0.000 1.017 128 T CA 0.069 62.170 62.100 0.002 0.000 1.118 128 T CB 1.485 70.426 68.868 0.122 0.000 0.948 128 T HN 0.148 nan 8.240 nan 0.000 0.531 129 K N 1.250 121.684 120.400 0.056 0.000 2.361 129 K HA 0.198 4.516 4.320 -0.003 0.000 0.194 129 K C 0.037 176.677 176.600 0.068 0.000 1.032 129 K CA 0.098 56.430 56.287 0.074 0.000 1.048 129 K CB 0.677 33.211 32.500 0.058 0.000 0.842 129 K HN 0.288 nan 8.250 nan 0.000 0.526 130 V N 2.242 122.178 119.914 0.035 0.000 2.364 130 V HA 0.012 4.129 4.120 -0.003 0.000 0.272 130 V C 0.576 176.699 176.094 0.047 0.000 1.036 130 V CA -0.448 61.815 62.300 -0.062 0.000 0.880 130 V CB 0.712 32.289 31.823 -0.410 0.000 0.991 130 V HN 0.183 nan 8.190 nan 0.000 0.460 131 Y N 3.963 124.264 120.300 0.002 0.000 2.128 131 Y HA -0.236 4.312 4.550 -0.004 0.000 0.284 131 Y C 2.543 178.527 175.900 0.140 0.000 1.154 131 Y CA 2.059 60.200 58.100 0.068 0.000 1.149 131 Y CB -0.347 38.225 38.460 0.188 0.000 0.976 131 Y HN 0.652 nan 8.280 nan 0.000 0.505 132 S N -0.612 115.270 115.700 0.303 0.000 2.383 132 S HA -0.216 4.252 4.470 -0.003 0.000 0.229 132 S C 1.775 176.661 174.600 0.476 0.000 1.030 132 S CA 1.464 59.862 58.200 0.330 0.000 1.002 132 S CB -0.670 62.650 63.200 0.199 0.000 0.829 132 S HN 0.468 nan 8.310 nan 0.000 0.467 133 Y N 1.875 122.313 120.300 0.229 0.000 2.373 133 Y HA 0.123 4.671 4.550 -0.004 0.000 0.293 133 Y C 2.261 178.340 175.900 0.298 0.000 1.129 133 Y CA -0.274 57.948 58.100 0.204 0.000 1.226 133 Y CB -0.861 37.728 38.460 0.216 0.000 1.000 133 Y HN 0.203 nan 8.280 nan 0.000 0.549 134 R N -0.648 120.071 120.500 0.366 0.000 2.119 134 R HA -0.213 4.125 4.340 -0.003 0.000 0.246 134 R C 1.909 178.343 176.300 0.223 0.000 1.146 134 R CA 2.067 58.295 56.100 0.213 0.000 0.962 134 R CB -0.710 29.478 30.300 -0.187 0.000 0.863 134 R HN 0.257 nan 8.270 nan 0.000 0.442 135 F N -0.228 119.963 119.950 0.402 0.000 2.293 135 F HA -0.083 4.441 4.527 -0.005 0.000 0.297 135 F C 2.345 178.343 175.800 0.330 0.000 1.089 135 F CA 0.538 58.753 58.000 0.358 0.000 1.377 135 F CB -0.512 38.604 39.000 0.192 0.000 1.051 135 F HN -0.228 nan 8.300 nan 0.000 0.511 136 V N -0.991 119.117 119.914 0.324 0.000 2.287 136 V HA -0.322 3.796 4.120 -0.003 0.000 0.248 136 V C 2.055 178.118 176.094 -0.050 0.000 1.053 136 V CA 1.850 64.175 62.300 0.043 0.000 1.027 136 V CB -0.882 30.813 31.823 -0.214 0.000 0.646 136 V HN 0.414 nan 8.190 nan 0.000 0.447 137 W N -1.287 120.081 121.300 0.113 0.000 2.379 137 W HA -0.160 4.497 4.660 -0.004 0.000 0.307 137 W C 2.457 178.947 176.519 -0.048 0.000 1.200 137 W CA 1.098 58.455 57.345 0.020 0.000 1.297 137 W CB -0.694 28.776 29.460 0.018 0.000 1.140 137 W HN 0.340 nan 8.180 nan 0.000 0.507 138 W N 1.425 122.713 121.300 -0.021 0.000 2.304 138 W HA -0.360 4.297 4.660 -0.005 0.000 0.315 138 W C 2.372 178.839 176.519 -0.087 0.000 1.233 138 W CA 3.354 60.530 57.345 -0.282 0.000 1.261 138 W CB -0.783 28.472 29.460 -0.341 0.000 1.150 138 W HN -0.117 nan 8.180 nan 0.000 0.494 139 A N 0.132 122.976 122.820 0.040 0.000 1.898 139 A HA -0.168 4.150 4.320 -0.003 0.000 0.216 139 A C 2.027 179.462 177.584 -0.249 0.000 1.181 139 A CA 1.984 53.894 52.037 -0.211 0.000 0.620 139 A CB -1.024 18.046 19.000 0.117 0.000 0.819 139 A HN 0.421 nan 8.150 nan 0.000 0.442 140 I N -0.601 119.885 120.570 -0.140 0.000 2.179 140 I HA -0.234 3.934 4.170 -0.003 0.000 0.242 140 I C 2.859 178.902 176.117 -0.124 0.000 1.088 140 I CA 1.594 62.826 61.300 -0.112 0.000 1.357 140 I CB -0.248 37.712 38.000 -0.065 0.000 1.051 140 I HN 0.427 nan 8.210 nan 0.000 0.409 141 S N -0.411 115.197 115.700 -0.153 0.000 2.368 141 S HA -0.234 4.234 4.470 -0.003 0.000 0.225 141 S C 2.185 176.633 174.600 -0.254 0.000 1.030 141 S CA 2.288 60.383 58.200 -0.175 0.000 0.999 141 S CB -0.394 62.691 63.200 -0.191 0.000 0.844 141 S HN 0.472 nan 8.310 nan 0.000 0.459 142 T N 0.824 115.105 114.554 -0.455 0.000 2.821 142 T HA 0.087 4.435 4.350 -0.003 0.000 0.267 142 T C 1.845 176.410 174.700 -0.226 0.000 1.046 142 T CA 1.502 63.346 62.100 -0.427 0.000 1.139 142 T CB -0.691 67.717 68.868 -0.767 0.000 0.871 142 T HN 0.509 nan 8.240 nan 0.000 0.454 143 A N 1.128 123.828 122.820 -0.200 0.000 1.883 143 A HA 0.165 4.483 4.320 -0.003 0.000 0.217 143 A C 2.715 180.286 177.584 -0.022 0.000 1.186 143 A CA 2.093 54.071 52.037 -0.098 0.000 0.624 143 A CB -1.334 17.607 19.000 -0.099 0.000 0.822 143 A HN 0.637 nan 8.150 nan 0.000 0.444 144 A N -0.943 121.862 122.820 -0.026 0.000 1.902 144 A HA -0.157 4.161 4.320 -0.003 0.000 0.217 144 A C 2.226 179.878 177.584 0.114 0.000 1.181 144 A CA 2.025 54.089 52.037 0.045 0.000 0.623 144 A CB -0.544 18.462 19.000 0.009 0.000 0.818 144 A HN 0.516 nan 8.150 nan 0.000 0.443 145 M N -0.144 119.484 119.600 0.046 0.000 2.080 145 M HA -0.125 4.353 4.480 -0.003 0.000 0.260 145 M C 1.990 178.347 176.300 0.094 0.000 1.068 145 M CA 1.795 57.145 55.300 0.083 0.000 1.109 145 M CB -0.818 31.796 32.600 0.024 0.000 1.342 145 M HN 0.444 nan 8.290 nan 0.000 0.405 146 L N -1.155 120.106 121.223 0.064 0.000 2.141 146 L HA -0.227 4.111 4.340 -0.003 0.000 0.209 146 L C 2.509 179.458 176.870 0.132 0.000 1.094 146 L CA 1.024 55.910 54.840 0.078 0.000 0.763 146 L CB -1.025 41.063 42.059 0.048 0.000 0.908 146 L HN 0.302 nan 8.230 nan 0.000 0.437 147 Y N 1.017 121.338 120.300 0.035 0.000 2.128 147 Y HA -0.306 4.242 4.550 -0.003 0.000 0.284 147 Y C 2.475 178.430 175.900 0.091 0.000 1.154 147 Y CA 1.427 59.555 58.100 0.046 0.000 1.149 147 Y CB -0.341 38.117 38.460 -0.003 0.000 0.976 147 Y HN 0.082 nan 8.280 nan 0.000 0.505 148 A N 0.629 123.409 122.820 -0.067 0.000 1.873 148 A HA -0.133 4.185 4.320 -0.003 0.000 0.215 148 A C 2.325 179.777 177.584 -0.220 0.000 1.186 148 A CA 1.773 53.700 52.037 -0.183 0.000 0.616 148 A CB -1.203 17.811 19.000 0.023 0.000 0.823 148 A HN 0.563 nan 8.150 nan 0.000 0.442 149 L N -2.095 119.062 121.223 -0.109 0.000 2.127 149 L HA -0.229 4.109 4.340 -0.003 0.000 0.211 149 L C 2.596 179.438 176.870 -0.047 0.000 1.089 149 L CA 1.942 56.711 54.840 -0.119 0.000 0.757 149 L CB -0.668 41.350 42.059 -0.069 0.000 0.899 149 L HN 0.629 nan 8.230 nan 0.000 0.434 150 Y N 0.207 120.461 120.300 -0.077 0.000 2.184 150 Y HA -0.196 4.352 4.550 -0.004 0.000 0.290 150 Y C 2.468 178.393 175.900 0.042 0.000 1.129 150 Y CA 1.453 59.607 58.100 0.089 0.000 1.144 150 Y CB -0.067 38.433 38.460 0.066 0.000 0.995 150 Y HN -0.194 nan 8.280 nan 0.000 0.513 151 V N 0.810 120.691 119.914 -0.056 0.000 2.287 151 V HA -0.363 3.755 4.120 -0.003 0.000 0.248 151 V C 2.381 178.264 176.094 -0.351 0.000 1.053 151 V CA 2.183 64.347 62.300 -0.226 0.000 1.027 151 V CB -0.798 30.741 31.823 -0.472 0.000 0.646 151 V HN 0.461 nan 8.190 nan 0.000 0.447 152 L N -1.636 119.333 121.223 -0.423 0.000 2.056 152 L HA -0.169 4.169 4.340 -0.003 0.000 0.207 152 L C 2.339 179.200 176.870 -0.013 0.000 1.078 152 L CA 1.879 56.494 54.840 -0.374 0.000 0.749 152 L CB -0.538 41.357 42.059 -0.273 0.000 0.901 152 L HN 0.341 nan 8.230 nan 0.000 0.433 153 F N -0.511 119.289 119.950 -0.250 0.000 2.219 153 F HA -0.103 4.422 4.527 -0.003 0.000 0.294 153 F C 2.033 177.546 175.800 -0.478 0.000 1.086 153 F CA 1.187 58.967 58.000 -0.366 0.000 1.330 153 F CB 0.055 38.725 39.000 -0.550 0.000 1.047 153 F HN -0.170 nan 8.300 nan 0.000 0.495 154 F N -0.136 119.669 119.950 -0.242 0.000 2.164 154 F HA 0.187 4.713 4.527 -0.002 0.000 0.287 154 F C 2.626 178.339 175.800 -0.145 0.000 1.086 154 F CA 1.293 59.114 58.000 -0.298 0.000 1.249 154 F CB -1.374 37.324 39.000 -0.504 0.000 1.059 154 F HN -0.073 nan 8.300 nan 0.000 0.490 155 G N -0.234 108.637 108.800 0.119 0.000 2.414 155 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 1.557 176.586 174.900 0.216 0.000 1.188 155 G CA 0.618 45.814 45.100 0.160 0.000 0.783 155 G HN 0.160 nan 8.290 nan 0.000 0.537 156 F N 1.819 121.712 119.950 -0.095 0.000 2.186 156 F HA 0.024 4.549 4.527 -0.004 0.000 0.299 156 F C 3.045 178.577 175.800 -0.446 0.000 1.090 156 F CA 1.184 59.019 58.000 -0.275 0.000 1.307 156 F CB -1.109 37.761 39.000 -0.217 0.000 1.019 156 F HN 0.068 nan 8.300 nan 0.000 0.489 157 T N -1.025 113.545 114.554 0.027 0.000 2.746 157 T HA -0.180 4.167 4.350 -0.003 0.000 0.267 157 T C 2.363 177.002 174.700 -0.101 0.000 1.039 157 T CA 1.638 63.736 62.100 -0.005 0.000 1.142 157 T CB -0.517 68.281 68.868 -0.117 0.000 0.866 157 T HN 0.138 nan 8.240 nan 0.000 0.444 158 S N 0.879 116.536 115.700 -0.072 0.000 2.365 158 S HA -0.139 4.329 4.470 -0.003 0.000 0.225 158 S C 2.198 176.743 174.600 -0.091 0.000 1.039 158 S CA 1.071 59.239 58.200 -0.054 0.000 1.033 158 S CB -0.184 63.012 63.200 -0.005 0.000 0.887 158 S HN 0.359 nan 8.310 nan 0.000 0.447 159 K N 1.553 121.872 120.400 -0.136 0.000 2.097 159 K HA 0.101 4.419 4.320 -0.003 0.000 0.206 159 K C 2.233 178.695 176.600 -0.229 0.000 1.049 159 K CA 1.155 57.328 56.287 -0.190 0.000 0.933 159 K CB -0.885 31.451 32.500 -0.274 0.000 0.717 159 K HN 0.375 nan 8.250 nan 0.000 0.442 160 A N 1.715 124.348 122.820 -0.311 0.000 2.024 160 A HA -0.160 4.158 4.320 -0.003 0.000 0.220 160 A C 1.771 179.281 177.584 -0.123 0.000 1.164 160 A CA 1.411 53.286 52.037 -0.269 0.000 0.643 160 A CB -0.205 18.621 19.000 -0.290 0.000 0.806 160 A HN 0.174 nan 8.150 nan 0.000 0.451 161 E N 0.211 120.351 120.200 -0.099 0.000 2.427 161 E HA -0.063 4.285 4.350 -0.003 0.000 0.196 161 E C 2.069 178.635 176.600 -0.056 0.000 1.028 161 E CA 1.109 57.472 56.400 -0.061 0.000 0.864 161 E CB -0.350 29.320 29.700 -0.050 0.000 0.813 161 E HN 0.782 nan 8.360 nan 0.000 0.514 162 S N -0.753 114.905 115.700 -0.070 0.000 2.548 162 S HA 0.118 4.586 4.470 -0.003 0.000 0.215 162 S C 1.037 175.603 174.600 -0.056 0.000 0.976 162 S CA -0.197 57.968 58.200 -0.058 0.000 0.908 162 S CB 0.122 63.285 63.200 -0.061 0.000 0.781 162 S HN -0.066 nan 8.310 nan 0.000 0.519 163 M N 2.991 122.551 119.600 -0.066 0.000 2.227 163 M HA 0.340 4.818 4.480 -0.003 0.000 0.316 163 M C 0.663 176.943 176.300 -0.034 0.000 1.144 163 M CA -0.489 54.779 55.300 -0.054 0.000 1.121 163 M CB 0.295 32.855 32.600 -0.068 0.000 1.440 163 M HN 0.366 nan 8.290 nan 0.000 0.473 164 R N 0.713 121.199 120.500 -0.024 0.000 2.679 164 R HA 0.121 4.459 4.340 -0.003 0.000 0.268 164 R C -2.083 174.207 176.300 -0.016 0.000 1.044 164 R CA -0.977 55.112 56.100 -0.017 0.000 1.105 164 R CB -0.622 29.672 30.300 -0.010 0.000 0.989 164 R HN 0.292 nan 8.270 nan 0.000 0.447 165 P HA -0.265 nan 4.420 nan 0.000 0.217 165 P C 0.977 178.270 177.300 -0.012 0.000 1.151 165 P CA 1.734 64.827 63.100 -0.013 0.000 0.849 165 P CB 0.111 31.803 31.700 -0.013 0.000 0.787 166 E N -0.226 119.966 120.200 -0.013 0.000 2.077 166 E HA -0.139 4.209 4.350 -0.003 0.000 0.193 166 E C 1.739 178.327 176.600 -0.020 0.000 0.989 166 E CA 1.358 57.748 56.400 -0.017 0.000 0.800 166 E CB -1.250 28.442 29.700 -0.013 0.000 0.746 166 E HN -0.022 nan 8.360 nan 0.000 0.452 167 V N 1.009 120.913 119.914 -0.018 0.000 2.307 167 V HA -0.216 3.902 4.120 -0.003 0.000 0.245 167 V C 2.470 178.572 176.094 0.013 0.000 1.045 167 V CA 1.842 64.129 62.300 -0.021 0.000 1.024 167 V CB -1.069 30.738 31.823 -0.026 0.000 0.651 167 V HN 0.486 nan 8.190 nan 0.000 0.449 168 A N -0.306 122.524 122.820 0.017 0.000 1.902 168 A HA -0.198 4.120 4.320 -0.003 0.000 0.217 168 A C 2.489 180.125 177.584 0.087 0.000 1.181 168 A CA 2.211 54.286 52.037 0.063 0.000 0.623 168 A CB -0.735 18.277 19.000 0.021 0.000 0.818 168 A HN 0.501 nan 8.150 nan 0.000 0.443 169 S N -0.345 115.367 115.700 0.020 0.000 2.370 169 S HA -0.139 4.329 4.470 -0.003 0.000 0.226 169 S C 2.031 176.606 174.600 -0.041 0.000 1.033 169 S CA 1.849 60.041 58.200 -0.013 0.000 1.011 169 S CB -0.569 62.616 63.200 -0.025 0.000 0.852 169 S HN 0.706 nan 8.310 nan 0.000 0.457 170 T N 1.851 116.380 114.554 -0.042 0.000 2.777 170 T HA -0.049 4.299 4.350 -0.003 0.000 0.266 170 T C 1.441 176.080 174.700 -0.102 0.000 1.040 170 T CA 1.145 63.190 62.100 -0.092 0.000 1.141 170 T CB -0.431 68.371 68.868 -0.110 0.000 0.868 170 T HN 0.452 nan 8.240 nan 0.000 0.444 171 F N 2.251 122.125 119.950 -0.128 0.000 2.126 171 F HA -0.076 4.450 4.527 -0.001 0.000 0.299 171 F C 2.079 177.825 175.800 -0.089 0.000 1.096 171 F CA 1.284 59.223 58.000 -0.101 0.000 1.255 171 F CB -0.259 38.698 39.000 -0.070 0.000 0.997 171 F HN -0.024 nan 8.300 nan 0.000 0.479 172 K N 0.005 120.219 120.400 -0.311 0.000 2.057 172 K HA -0.112 4.205 4.320 -0.003 0.000 0.206 172 K C 2.044 178.436 176.600 -0.348 0.000 1.050 172 K CA 1.615 57.666 56.287 -0.394 0.000 0.935 172 K CB -0.544 31.870 32.500 -0.144 0.000 0.715 172 K HN 0.207 nan 8.250 nan 0.000 0.439 173 V N 1.961 121.729 119.914 -0.243 0.000 2.332 173 V HA -0.260 3.858 4.120 -0.003 0.000 0.248 173 V C 2.217 178.160 176.094 -0.252 0.000 1.055 173 V CA 1.685 63.864 62.300 -0.202 0.000 1.038 173 V CB -0.445 31.282 31.823 -0.160 0.000 0.651 173 V HN 0.275 nan 8.190 nan 0.000 0.450 174 L N -0.459 120.554 121.223 -0.348 0.000 2.131 174 L HA -0.084 4.254 4.340 -0.003 0.000 0.206 174 L C 2.751 179.449 176.870 -0.287 0.000 1.087 174 L CA 1.467 56.080 54.840 -0.379 0.000 0.767 174 L CB -0.625 41.118 42.059 -0.527 0.000 0.917 174 L HN 0.270 nan 8.230 nan 0.000 0.441 175 R N 0.613 120.792 120.500 -0.535 0.000 2.091 175 R HA -0.190 4.148 4.340 -0.003 0.000 0.238 175 R C 1.902 178.044 176.300 -0.264 0.000 1.136 175 R CA 1.925 57.721 56.100 -0.508 0.000 0.959 175 R CB -0.201 29.497 30.300 -1.004 0.000 0.856 175 R HN 0.366 nan 8.270 nan 0.000 0.437 176 N N 0.266 118.831 118.700 -0.224 0.000 2.188 176 N HA -0.105 4.633 4.740 -0.003 0.000 0.184 176 N C 1.792 177.258 175.510 -0.072 0.000 1.018 176 N CA 1.148 54.129 53.050 -0.115 0.000 0.858 176 N CB -0.309 38.120 38.487 -0.096 0.000 0.989 176 N HN 0.037 nan 8.380 nan 0.000 0.426 177 V N 0.903 120.783 119.914 -0.057 0.000 2.343 177 V HA -0.207 3.911 4.120 -0.003 0.000 0.247 177 V C 2.090 178.228 176.094 0.072 0.000 1.051 177 V CA 1.792 64.109 62.300 0.029 0.000 1.036 177 V CB -0.849 31.006 31.823 0.052 0.000 0.654 177 V HN 0.361 nan 8.190 nan 0.000 0.451 178 T N -0.123 114.428 114.554 -0.006 0.000 2.674 178 T HA -0.167 4.181 4.350 -0.003 0.000 0.265 178 T C 1.958 176.506 174.700 -0.253 0.000 1.039 178 T CA 1.702 63.679 62.100 -0.205 0.000 1.150 178 T CB -0.283 68.348 68.868 -0.394 0.000 0.864 178 T HN 0.269 nan 8.240 nan 0.000 0.427 179 V N 1.445 121.244 119.914 -0.192 0.000 2.287 179 V HA -0.177 3.941 4.120 -0.003 0.000 0.248 179 V C 2.686 178.773 176.094 -0.011 0.000 1.053 179 V CA 1.486 63.709 62.300 -0.129 0.000 1.027 179 V CB -0.814 30.914 31.823 -0.158 0.000 0.646 179 V HN 0.321 nan 8.190 nan 0.000 0.447 180 V N -0.206 119.715 119.914 0.012 0.000 2.261 180 V HA -0.256 3.861 4.120 -0.003 0.000 0.246 180 V C 2.284 178.459 176.094 0.134 0.000 1.047 180 V CA 2.139 64.470 62.300 0.052 0.000 1.015 180 V CB -0.624 31.218 31.823 0.032 0.000 0.642 180 V HN 0.433 nan 8.190 nan 0.000 0.446 181 L N -1.863 119.489 121.223 0.215 0.000 2.056 181 L HA -0.160 4.178 4.340 -0.003 0.000 0.207 181 L C 2.483 179.662 176.870 0.515 0.000 1.078 181 L CA 1.715 56.753 54.840 0.329 0.000 0.749 181 L CB -0.597 41.701 42.059 0.397 0.000 0.901 181 L HN 0.387 nan 8.230 nan 0.000 0.433 182 W N 0.209 121.616 121.300 0.180 0.000 2.418 182 W HA -0.099 4.557 4.660 -0.006 0.000 0.292 182 W C 3.103 179.727 176.519 0.175 0.000 1.213 182 W CA 1.068 58.520 57.345 0.180 0.000 1.283 182 W CB -1.175 28.273 29.460 -0.020 0.000 1.119 182 W HN 0.242 nan 8.180 nan 0.000 0.542 183 S N 0.312 116.209 115.700 0.329 0.000 2.419 183 S HA -0.158 4.310 4.470 -0.003 0.000 0.235 183 S C 1.927 176.646 174.600 0.198 0.000 1.019 183 S CA 1.426 59.746 58.200 0.200 0.000 0.982 183 S CB -0.631 62.634 63.200 0.107 0.000 0.789 183 S HN 0.104 nan 8.310 nan 0.000 0.490 184 A N -0.001 122.939 122.820 0.199 0.000 2.014 184 A HA 0.176 4.494 4.320 -0.003 0.000 0.218 184 A C 1.849 179.517 177.584 0.140 0.000 1.163 184 A CA 0.805 52.910 52.037 0.114 0.000 0.652 184 A CB -0.876 18.126 19.000 0.003 0.000 0.808 184 A HN 0.600 nan 8.150 nan 0.000 0.449 185 Y N 0.747 121.136 120.300 0.147 0.000 2.145 185 Y HA -0.113 4.438 4.550 0.001 0.000 0.286 185 Y C -0.023 176.088 175.900 0.350 0.000 1.145 185 Y CA 2.070 60.307 58.100 0.229 0.000 1.148 185 Y CB -1.204 37.223 38.460 -0.054 0.000 0.981 185 Y HN 0.326 nan 8.280 nan 0.000 0.507 186 P HA -0.143 nan 4.420 nan 0.000 0.216 186 P C 1.713 179.460 177.300 0.746 0.000 1.150 186 P CA 1.639 65.073 63.100 0.555 0.000 0.837 186 P CB -0.036 31.814 31.700 0.249 0.000 0.786 187 V N 0.165 120.361 119.914 0.470 0.000 2.358 187 V HA -0.169 3.949 4.120 -0.003 0.000 0.246 187 V C 2.839 179.090 176.094 0.261 0.000 1.047 187 V CA 1.547 64.052 62.300 0.341 0.000 1.035 187 V CB -1.161 30.785 31.823 0.205 0.000 0.658 187 V HN -0.065 nan 8.190 nan 0.000 0.452 188 V N -1.186 118.846 119.914 0.197 0.000 2.332 188 V HA -0.306 3.812 4.120 -0.003 0.000 0.248 188 V C 2.001 178.231 176.094 0.226 0.000 1.055 188 V CA 2.427 64.748 62.300 0.034 0.000 1.038 188 V CB -0.744 30.880 31.823 -0.332 0.000 0.651 188 V HN 0.761 nan 8.190 nan 0.000 0.450 189 W N 0.179 121.675 121.300 0.326 0.000 2.355 189 W HA -0.211 4.446 4.660 -0.005 0.000 0.309 189 W C 2.299 178.947 176.519 0.216 0.000 1.206 189 W CA 1.718 59.314 57.345 0.417 0.000 1.284 189 W CB -0.212 29.618 29.460 0.616 0.000 1.145 189 W HN 0.198 nan 8.180 nan 0.000 0.502 190 L N 1.493 123.061 121.223 0.575 0.000 2.043 190 L HA -0.221 4.117 4.340 -0.003 0.000 0.212 190 L C 2.241 179.217 176.870 0.176 0.000 1.075 190 L CA 2.589 57.567 54.840 0.231 0.000 0.752 190 L CB -0.852 41.162 42.059 -0.076 0.000 0.891 190 L HN 0.321 nan 8.230 nan 0.000 0.432 191 I N -3.914 116.735 120.570 0.131 0.000 3.603 191 I HA 0.331 4.499 4.170 -0.003 0.000 0.297 191 I C 1.305 177.457 176.117 0.057 0.000 1.269 191 I CA 0.341 61.686 61.300 0.075 0.000 1.361 191 I CB -0.844 37.180 38.000 0.041 0.000 1.063 191 I HN 0.162 nan 8.210 nan 0.000 0.448 192 G N 0.908 109.735 108.800 0.045 0.000 2.641 192 G HA2 0.236 4.194 3.960 -0.003 0.000 0.239 192 G HA3 0.236 4.194 3.960 -0.003 0.000 0.239 192 G C 0.674 175.579 174.900 0.009 0.000 1.402 192 G CA 0.238 45.344 45.100 0.011 0.000 1.046 192 G HN 0.171 nan 8.290 nan 0.000 0.565 193 S N -0.009 115.699 115.700 0.012 0.000 2.383 193 S HA -0.130 4.338 4.470 -0.003 0.000 0.229 193 S C 2.059 176.650 174.600 -0.015 0.000 1.030 193 S CA 1.964 60.181 58.200 0.028 0.000 1.002 193 S CB -0.239 63.001 63.200 0.066 0.000 0.829 193 S HN 0.616 nan 8.310 nan 0.000 0.467 194 E N 0.696 120.727 120.200 -0.281 0.000 2.358 194 E HA 0.159 4.507 4.350 -0.003 0.000 0.195 194 E C 1.574 177.619 176.600 -0.925 0.000 1.010 194 E CA 0.763 56.721 56.400 -0.738 0.000 0.856 194 E CB -0.172 28.581 29.700 -1.578 0.000 0.795 194 E HN 0.511 nan 8.360 nan 0.000 0.504 195 G N -0.132 108.389 108.800 -0.464 0.000 3.069 195 G HA2 0.382 4.340 3.960 -0.003 0.000 0.205 195 G HA3 0.382 4.340 3.960 -0.003 0.000 0.205 195 G C 0.973 176.098 174.900 0.375 0.000 1.771 195 G CA 0.054 45.082 45.100 -0.119 0.000 0.739 195 G HN 0.176 nan 8.290 nan 0.000 0.784 196 A N -0.718 122.320 122.820 0.363 0.000 2.169 196 A HA 0.433 4.751 4.320 -0.003 0.000 0.212 196 A C 1.901 179.642 177.584 0.262 0.000 1.153 196 A CA 1.560 53.795 52.037 0.331 0.000 0.756 196 A CB -0.704 18.383 19.000 0.144 0.000 0.813 196 A HN 2.210 nan 8.150 nan 0.000 0.471 197 G N -0.760 108.156 108.800 0.194 0.000 2.221 197 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.265 197 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.265 197 G C 0.617 175.566 174.900 0.081 0.000 1.041 197 G CA 0.649 45.825 45.100 0.127 0.000 0.807 197 G HN 0.456 nan 8.290 nan 0.000 0.502 198 I N -0.890 119.720 120.570 0.068 0.000 2.429 198 I HA 0.067 4.234 4.170 -0.003 0.000 0.247 198 I C 1.314 177.445 176.117 0.023 0.000 1.099 198 I CA 0.515 61.839 61.300 0.040 0.000 1.422 198 I CB 0.066 38.085 38.000 0.032 0.000 1.112 198 I HN 0.069 nan 8.210 nan 0.000 0.430 199 V N 4.066 123.990 119.914 0.016 0.000 2.432 199 V HA 0.192 4.310 4.120 -0.003 0.000 0.271 199 V C -2.087 174.012 176.094 0.009 0.000 1.046 199 V CA -1.578 60.720 62.300 -0.003 0.000 0.945 199 V CB 0.320 32.123 31.823 -0.033 0.000 0.992 199 V HN 0.058 nan 8.190 nan 0.000 0.471 200 P HA 0.035 nan 4.420 nan 0.000 0.269 200 P C 0.843 178.171 177.300 0.047 0.000 1.209 200 P CA -0.365 62.754 63.100 0.032 0.000 0.776 200 P CB 0.817 32.538 31.700 0.035 0.000 0.876 201 L N 3.110 124.377 121.223 0.074 0.000 2.103 201 L HA -0.279 4.059 4.340 -0.003 0.000 0.215 201 L C 1.992 178.955 176.870 0.155 0.000 1.080 201 L CA 2.320 57.236 54.840 0.128 0.000 0.764 201 L CB -1.387 40.761 42.059 0.149 0.000 0.890 201 L HN 0.486 nan 8.230 nan 0.000 0.435 202 N N -0.509 118.280 118.700 0.149 0.000 2.142 202 N HA -0.202 4.536 4.740 -0.003 0.000 0.186 202 N C 1.732 177.334 175.510 0.153 0.000 1.023 202 N CA 2.000 55.179 53.050 0.215 0.000 0.852 202 N CB -0.734 37.881 38.487 0.213 0.000 0.998 202 N HN 0.345 nan 8.380 nan 0.000 0.424 203 I N 1.695 122.294 120.570 0.047 0.000 2.286 203 I HA -0.125 4.043 4.170 -0.003 0.000 0.245 203 I C 2.547 178.573 176.117 -0.151 0.000 1.104 203 I CA 0.935 62.189 61.300 -0.077 0.000 1.397 203 I CB -1.232 36.731 38.000 -0.062 0.000 1.072 203 I HN 0.385 nan 8.210 nan 0.000 0.417 204 E N 0.977 121.119 120.200 -0.096 0.000 2.118 204 E HA -0.213 4.135 4.350 -0.003 0.000 0.195 204 E C 1.931 178.437 176.600 -0.156 0.000 0.992 204 E CA 2.070 58.360 56.400 -0.183 0.000 0.804 204 E CB 0.053 29.694 29.700 -0.099 0.000 0.741 204 E HN 0.383 nan 8.360 nan 0.000 0.458 205 T N 1.636 116.206 114.554 0.027 0.000 2.821 205 T HA -0.138 4.210 4.350 -0.003 0.000 0.267 205 T C 1.733 176.442 174.700 0.015 0.000 1.046 205 T CA 1.026 63.205 62.100 0.132 0.000 1.139 205 T CB -0.312 68.675 68.868 0.198 0.000 0.871 205 T HN 0.148 nan 8.240 nan 0.000 0.454 206 L N 1.441 122.480 121.223 -0.306 0.000 1.971 206 L HA -0.074 4.264 4.340 -0.003 0.000 0.215 206 L C 2.161 178.802 176.870 -0.381 0.000 1.072 206 L CA 1.733 56.130 54.840 -0.738 0.000 0.758 206 L CB -1.070 40.332 42.059 -1.096 0.000 0.889 206 L HN 0.250 nan 8.230 nan 0.000 0.433 207 L N -1.709 119.321 121.223 -0.321 0.000 1.989 207 L HA -0.248 4.090 4.340 -0.003 0.000 0.211 207 L C 2.505 179.263 176.870 -0.187 0.000 1.071 207 L CA 1.407 56.071 54.840 -0.293 0.000 0.749 207 L CB -0.742 41.087 42.059 -0.383 0.000 0.890 207 L HN 0.202 nan 8.230 nan 0.000 0.431 208 F N -0.616 119.311 119.950 -0.038 0.000 2.161 208 F HA -0.266 4.261 4.527 -0.000 0.000 0.300 208 F C 2.562 178.457 175.800 0.158 0.000 1.089 208 F CA 1.334 59.375 58.000 0.068 0.000 1.282 208 F CB -0.645 38.481 39.000 0.211 0.000 1.010 208 F HN 0.083 nan 8.300 nan 0.000 0.485 209 M N -0.446 119.342 119.600 0.314 0.000 2.099 209 M HA -0.171 4.307 4.480 -0.003 0.000 0.262 209 M C 2.098 178.473 176.300 0.125 0.000 1.067 209 M CA 1.673 57.132 55.300 0.265 0.000 1.124 209 M CB -0.355 32.368 32.600 0.205 0.000 1.353 209 M HN -0.009 nan 8.290 nan 0.000 0.410 210 V N 1.360 121.292 119.914 0.030 0.000 2.343 210 V HA -0.299 3.819 4.120 -0.003 0.000 0.247 210 V C 2.449 178.573 176.094 0.050 0.000 1.051 210 V CA 1.696 63.997 62.300 0.002 0.000 1.036 210 V CB -0.750 31.026 31.823 -0.078 0.000 0.654 210 V HN 0.524 nan 8.190 nan 0.000 0.451 211 L N -0.330 120.921 121.223 0.046 0.000 1.994 211 L HA -0.194 4.144 4.340 -0.003 0.000 0.208 211 L C 2.421 179.433 176.870 0.236 0.000 1.071 211 L CA 1.792 56.669 54.840 0.063 0.000 0.745 211 L CB -0.839 41.081 42.059 -0.232 0.000 0.892 211 L HN 0.311 nan 8.230 nan 0.000 0.431 212 D N -0.276 120.318 120.400 0.324 0.000 2.104 212 D HA -0.157 4.481 4.640 -0.003 0.000 0.194 212 D C 2.305 178.748 176.300 0.239 0.000 0.994 212 D CA 1.167 55.385 54.000 0.363 0.000 0.830 212 D CB -0.321 40.770 40.800 0.485 0.000 0.959 212 D HN 0.071 nan 8.370 nan 0.000 0.452 213 V N 0.633 120.644 119.914 0.161 0.000 2.270 213 V HA -0.207 3.911 4.120 -0.003 0.000 0.245 213 V C 2.487 178.673 176.094 0.153 0.000 1.043 213 V CA 1.706 64.072 62.300 0.110 0.000 1.014 213 V CB -0.655 31.194 31.823 0.043 0.000 0.645 213 V HN 0.137 nan 8.190 nan 0.000 0.447 214 S N 0.570 116.361 115.700 0.151 0.000 2.374 214 S HA -0.238 4.230 4.470 -0.003 0.000 0.227 214 S C 2.066 176.814 174.600 0.248 0.000 1.037 214 S CA 1.694 59.996 58.200 0.171 0.000 1.024 214 S CB -0.518 62.767 63.200 0.142 0.000 0.861 214 S HN 0.670 nan 8.310 nan 0.000 0.456 215 A N 0.505 123.488 122.820 0.271 0.000 2.123 215 A HA 0.088 4.406 4.320 -0.003 0.000 0.214 215 A C 1.925 179.676 177.584 0.279 0.000 1.152 215 A CA 0.816 53.049 52.037 0.325 0.000 0.728 215 A CB -0.019 19.181 19.000 0.335 0.000 0.814 215 A HN 0.458 nan 8.150 nan 0.000 0.464 216 K N -1.483 119.077 120.400 0.267 0.000 2.353 216 K HA 0.187 4.505 4.320 -0.003 0.000 0.206 216 K C 1.581 178.419 176.600 0.396 0.000 1.191 216 K CA 0.822 57.267 56.287 0.263 0.000 0.897 216 K CB 0.100 32.729 32.500 0.215 0.000 1.283 216 K HN 0.145 nan 8.250 nan 0.000 0.477 217 V N 1.149 121.258 119.914 0.325 0.000 2.446 217 V HA -0.046 4.072 4.120 -0.003 0.000 0.244 217 V C 2.251 178.594 176.094 0.415 0.000 1.039 217 V CA 2.068 64.585 62.300 0.361 0.000 1.045 217 V CB -0.615 31.282 31.823 0.123 0.000 0.681 217 V HN 0.486 nan 8.190 nan 0.000 0.459 218 G N -0.297 108.680 108.800 0.296 0.000 2.433 218 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.216 218 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.216 218 G C 1.557 176.609 174.900 0.253 0.000 1.186 218 G CA 1.104 46.347 45.100 0.239 0.000 0.779 218 G HN 0.415 nan 8.290 nan 0.000 0.543 219 F N 2.349 122.386 119.950 0.145 0.000 2.045 219 F HA -0.153 4.371 4.527 -0.005 0.000 0.297 219 F C 2.632 178.466 175.800 0.057 0.000 1.114 219 F CA 2.315 60.378 58.000 0.104 0.000 1.207 219 F CB -0.589 38.498 39.000 0.144 0.000 0.964 219 F HN 0.125 nan 8.300 nan 0.000 0.486 220 G N 0.029 109.088 108.800 0.431 0.000 2.408 220 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.217 220 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.217 220 G C 1.756 176.546 174.900 -0.183 0.000 1.150 220 G CA 0.920 46.039 45.100 0.031 0.000 0.776 220 G HN 0.449 nan 8.290 nan 0.000 0.542 221 L N -0.003 121.329 121.223 0.182 0.000 2.083 221 L HA -0.010 4.328 4.340 -0.003 0.000 0.209 221 L C 2.793 179.671 176.870 0.012 0.000 1.083 221 L CA 0.687 55.633 54.840 0.178 0.000 0.752 221 L CB -0.290 41.930 42.059 0.268 0.000 0.899 221 L HN 0.212 nan 8.230 nan 0.000 0.433 222 I N -0.872 119.665 120.570 -0.056 0.000 2.202 222 I HA -0.277 3.891 4.170 -0.003 0.000 0.242 222 I C 2.417 178.397 176.117 -0.228 0.000 1.091 222 I CA 0.887 62.105 61.300 -0.136 0.000 1.368 222 I CB -0.218 37.674 38.000 -0.181 0.000 1.058 222 I HN 0.191 nan 8.210 nan 0.000 0.410 223 L N 0.796 121.814 121.223 -0.341 0.000 2.005 223 L HA -0.128 4.210 4.340 -0.003 0.000 0.207 223 L C 2.184 178.830 176.870 -0.374 0.000 1.072 223 L CA 1.904 56.503 54.840 -0.402 0.000 0.744 223 L CB -0.465 41.335 42.059 -0.432 0.000 0.895 223 L HN 0.127 nan 8.230 nan 0.000 0.433 224 L N -0.200 120.781 121.223 -0.403 0.000 2.395 224 L HA -0.056 4.282 4.340 -0.003 0.000 0.218 224 L C 2.437 179.202 176.870 -0.175 0.000 1.130 224 L CA 0.881 55.428 54.840 -0.489 0.000 0.826 224 L CB -0.497 41.080 42.059 -0.804 0.000 0.941 224 L HN 0.426 nan 8.230 nan 0.000 0.451 225 R N -0.815 119.638 120.500 -0.079 0.000 2.300 225 R HA 0.096 4.434 4.340 -0.003 0.000 0.199 225 R C 1.032 177.348 176.300 0.027 0.000 0.920 225 R CA -0.034 56.085 56.100 0.032 0.000 1.046 225 R CB 0.051 30.384 30.300 0.055 0.000 0.984 225 R HN 0.020 nan 8.270 nan 0.000 0.493 226 S N 0.623 116.301 115.700 -0.037 0.000 2.592 226 S HA 0.177 4.645 4.470 -0.003 0.000 0.271 226 S C 0.844 175.493 174.600 0.081 0.000 1.326 226 S CA -0.716 57.468 58.200 -0.027 0.000 1.024 226 S CB 1.083 64.213 63.200 -0.117 0.000 0.921 226 S HN 0.428 nan 8.310 nan 0.000 0.527 227 R N 2.416 122.962 120.500 0.077 0.000 2.280 227 R HA 0.033 4.371 4.340 -0.003 0.000 0.207 227 R C 2.162 178.571 176.300 0.180 0.000 1.043 227 R CA 0.907 57.101 56.100 0.157 0.000 1.006 227 R CB -0.453 29.869 30.300 0.036 0.000 0.885 227 R HN 0.679 nan 8.270 nan 0.000 0.467 228 A N 2.059 124.890 122.820 0.018 0.000 2.076 228 A HA -0.131 4.187 4.320 -0.003 0.000 0.220 228 A C 2.091 179.573 177.584 -0.170 0.000 1.160 228 A CA 1.145 53.137 52.037 -0.075 0.000 0.653 228 A CB -0.581 18.330 19.000 -0.149 0.000 0.801 228 A HN 0.479 nan 8.150 nan 0.000 0.455 229 I N -5.149 115.266 120.570 -0.259 0.000 3.578 229 I HA 0.275 4.443 4.170 -0.003 0.000 0.295 229 I C -0.160 175.803 176.117 -0.257 0.000 1.280 229 I CA -0.372 60.630 61.300 -0.498 0.000 1.347 229 I CB -0.132 37.436 38.000 -0.720 0.000 1.051 229 I HN 0.020 nan 8.210 nan 0.000 0.460 230 F N 2.477 122.438 119.950 0.019 0.000 2.384 230 F HA 0.633 5.157 4.527 -0.004 0.000 0.338 230 F C 1.478 177.314 175.800 0.061 0.000 1.103 230 F CA -0.419 57.617 58.000 0.061 0.000 1.157 230 F CB 0.797 39.818 39.000 0.035 0.000 1.167 230 F HN -0.068 nan 8.300 nan 0.000 0.529 231 G N 0.000 108.928 108.800 0.213 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 45.182 45.100 0.137 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925