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 3hx2_1_Q DATA FIRST_RESID 0 DATA SEQUENCE RMSSQIRQNY STDVEAAVNS LVNLYLQASY TYLSLGFYFD RDDVALEGVS DATA SEQUENCE HFFRELAEEK REGYERLLKM QNQRGGRALF QDIKKPAEDE WGKTPDAMKA DATA SEQUENCE AMALEKKLNQ ALLDLHALGS ARTDPHLCDF LETHFLDEEV KLIKKMGDHL DATA SEQUENCE TNLHRLGGPE AGLGE 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 0 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.293 176.300 -0.011 0.000 0.893 0 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 0 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 1 M N 0.448 120.041 119.600 -0.011 0.000 1.727 1 M HA 0.286 4.765 4.480 -0.000 0.000 0.109 1 M C 0.598 176.893 176.300 -0.008 0.000 0.997 1 M CA 0.694 55.989 55.300 -0.010 0.000 0.733 1 M CB 0.119 32.713 32.600 -0.010 0.000 0.720 1 M HN 0.500 nan 8.290 nan 0.000 0.384 2 S N -1.431 114.265 115.700 -0.007 0.000 2.627 2 S HA 0.253 4.723 4.470 -0.000 0.000 0.268 2 S C -1.540 173.057 174.600 -0.006 0.000 1.130 2 S CA -0.813 57.385 58.200 -0.003 0.000 0.819 2 S CB 1.526 64.726 63.200 -0.001 0.000 1.100 2 S HN 0.588 nan 8.310 nan 0.000 0.465 3 S N 0.940 116.638 115.700 -0.004 0.000 2.554 3 S HA 0.300 4.769 4.470 -0.000 0.000 0.278 3 S C 1.257 175.847 174.600 -0.017 0.000 1.242 3 S CA -0.073 58.119 58.200 -0.014 0.000 1.051 3 S CB 1.084 64.272 63.200 -0.021 0.000 0.986 3 S HN 0.709 nan 8.310 nan 0.000 0.502 4 Q N 3.917 123.704 119.800 -0.021 0.000 2.364 4 Q HA -0.057 4.283 4.340 -0.000 0.000 0.207 4 Q C 1.431 177.415 176.000 -0.027 0.000 0.970 4 Q CA 1.550 57.340 55.803 -0.021 0.000 0.888 4 Q CB -0.575 28.151 28.738 -0.020 0.000 0.951 4 Q HN 0.913 nan 8.270 nan 0.000 0.469 5 I N -2.669 117.878 120.570 -0.037 0.000 4.035 5 I HA 0.238 4.408 4.170 -0.000 0.000 0.321 5 I C 0.930 177.013 176.117 -0.055 0.000 1.289 5 I CA -0.742 60.527 61.300 -0.051 0.000 1.236 5 I CB 0.131 38.091 38.000 -0.067 0.000 1.076 5 I HN -0.093 nan 8.210 nan 0.000 0.418 6 R N 3.150 123.626 120.500 -0.040 0.000 2.504 6 R HA 0.027 4.367 4.340 -0.000 0.000 0.291 6 R C -0.354 175.944 176.300 -0.002 0.000 0.974 6 R CA 0.758 56.847 56.100 -0.017 0.000 1.077 6 R CB 0.210 30.522 30.300 0.020 0.000 0.926 6 R HN 0.561 nan 8.270 nan 0.000 0.407 7 Q N 4.072 123.877 119.800 0.009 0.000 2.371 7 Q HA 0.053 4.393 4.340 -0.000 0.000 0.244 7 Q C -1.079 174.946 176.000 0.042 0.000 0.882 7 Q CA -0.489 55.321 55.803 0.012 0.000 0.866 7 Q CB 0.917 29.644 28.738 -0.019 0.000 1.399 7 Q HN 0.843 nan 8.270 nan 0.000 0.432 8 N N 2.252 120.984 118.700 0.054 0.000 2.850 8 N HA -0.241 4.499 4.740 -0.000 0.000 0.249 8 N C -1.901 173.681 175.510 0.120 0.000 1.060 8 N CA 0.891 53.978 53.050 0.061 0.000 0.825 8 N CB -1.097 37.419 38.487 0.048 0.000 1.132 8 N HN 0.623 nan 8.380 nan 0.000 0.564 9 Y N 1.765 122.048 120.300 -0.029 0.000 2.595 9 Y HA 0.446 4.995 4.550 -0.000 0.000 0.336 9 Y C 0.278 176.159 175.900 -0.031 0.000 0.996 9 Y CA -0.707 57.375 58.100 -0.030 0.000 1.260 9 Y CB 0.018 38.455 38.460 -0.039 0.000 1.108 9 Y HN 0.185 nan 8.280 nan 0.000 0.509 10 S N 1.214 116.749 115.700 -0.276 0.000 2.560 10 S HA -0.013 4.457 4.470 -0.000 0.000 0.284 10 S C 1.451 175.845 174.600 -0.344 0.000 1.327 10 S CA 0.019 58.072 58.200 -0.246 0.000 1.055 10 S CB 1.014 64.106 63.200 -0.180 0.000 0.868 10 S HN 0.785 nan 8.310 nan 0.000 0.506 11 T N -1.145 113.291 114.554 -0.196 0.000 2.929 11 T HA -0.145 4.205 4.350 -0.000 0.000 0.271 11 T C 0.819 175.417 174.700 -0.170 0.000 1.085 11 T CA 1.410 63.412 62.100 -0.163 0.000 1.125 11 T CB -0.520 68.294 68.868 -0.090 0.000 0.874 11 T HN 0.566 nan 8.240 nan 0.000 0.494 12 D N 1.054 121.354 120.400 -0.168 0.000 2.097 12 D HA 0.003 4.643 4.640 -0.000 0.000 0.197 12 D C 2.307 178.506 176.300 -0.169 0.000 0.984 12 D CA 0.663 54.581 54.000 -0.135 0.000 0.826 12 D CB -0.523 40.212 40.800 -0.107 0.000 0.973 12 D HN 0.300 nan 8.370 nan 0.000 0.460 13 V N 0.970 120.725 119.914 -0.264 0.000 2.358 13 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 13 V C 2.402 178.317 176.094 -0.299 0.000 1.047 13 V CA 1.543 63.667 62.300 -0.294 0.000 1.035 13 V CB -0.360 31.212 31.823 -0.418 0.000 0.658 13 V HN 0.245 nan 8.190 nan 0.000 0.452 14 E N 0.267 120.207 120.200 -0.432 0.000 2.058 14 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 14 E C 2.227 178.785 176.600 -0.071 0.000 0.997 14 E CA 1.628 57.920 56.400 -0.179 0.000 0.801 14 E CB -0.157 29.476 29.700 -0.113 0.000 0.746 14 E HN 0.570 nan 8.360 nan 0.000 0.450 15 A N 0.919 123.684 122.820 -0.092 0.000 1.930 15 A HA -0.003 4.316 4.320 -0.000 0.000 0.217 15 A C 2.314 179.873 177.584 -0.041 0.000 1.175 15 A CA 1.554 53.556 52.037 -0.058 0.000 0.627 15 A CB -0.482 18.484 19.000 -0.057 0.000 0.815 15 A HN 0.386 nan 8.150 nan 0.000 0.443 16 A N -0.627 122.162 122.820 -0.051 0.000 1.930 16 A HA 0.061 4.381 4.320 -0.000 0.000 0.217 16 A C 2.175 179.750 177.584 -0.015 0.000 1.175 16 A CA 1.568 53.587 52.037 -0.030 0.000 0.627 16 A CB -0.751 18.226 19.000 -0.039 0.000 0.815 16 A HN 0.330 nan 8.150 nan 0.000 0.443 17 V N 0.869 120.774 119.914 -0.015 0.000 2.427 17 V HA -0.222 3.897 4.120 -0.000 0.000 0.248 17 V C 2.257 178.357 176.094 0.009 0.000 1.051 17 V CA 2.110 64.412 62.300 0.003 0.000 1.048 17 V CB -0.872 30.980 31.823 0.048 0.000 0.666 17 V HN 0.538 nan 8.190 nan 0.000 0.456 18 N N -0.431 118.270 118.700 0.002 0.000 2.244 18 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 18 N C 2.114 177.641 175.510 0.027 0.000 1.016 18 N CA 1.567 54.617 53.050 -0.001 0.000 0.866 18 N CB -0.238 38.225 38.487 -0.039 0.000 0.980 18 N HN 0.397 nan 8.380 nan 0.000 0.430 19 S N 0.195 115.909 115.700 0.022 0.000 2.357 19 S HA 0.027 4.496 4.470 -0.000 0.000 0.221 19 S C 1.833 176.473 174.600 0.067 0.000 1.031 19 S CA 0.375 58.597 58.200 0.038 0.000 0.982 19 S CB -0.247 62.968 63.200 0.024 0.000 0.853 19 S HN 0.218 nan 8.310 nan 0.000 0.458 20 L N 1.485 122.743 121.223 0.058 0.000 2.131 20 L HA 0.012 4.352 4.340 -0.000 0.000 0.210 20 L C 2.169 179.123 176.870 0.140 0.000 1.092 20 L CA 1.195 56.090 54.840 0.093 0.000 0.759 20 L CB -0.371 41.689 42.059 0.001 0.000 0.903 20 L HN 0.182 nan 8.230 nan 0.000 0.435 21 V N -0.051 119.922 119.914 0.099 0.000 2.358 21 V HA -0.281 3.838 4.120 -0.000 0.000 0.246 21 V C 2.421 178.601 176.094 0.144 0.000 1.047 21 V CA 1.979 64.365 62.300 0.142 0.000 1.035 21 V CB -0.812 31.098 31.823 0.145 0.000 0.658 21 V HN 0.640 nan 8.190 nan 0.000 0.452 22 N N 0.150 118.918 118.700 0.115 0.000 2.244 22 N HA -0.158 4.581 4.740 -0.000 0.000 0.183 22 N C 1.862 177.431 175.510 0.097 0.000 1.016 22 N CA 1.286 54.383 53.050 0.077 0.000 0.866 22 N CB -0.030 38.498 38.487 0.068 0.000 0.980 22 N HN 0.381 nan 8.380 nan 0.000 0.430 23 L N 0.358 121.672 121.223 0.152 0.000 2.093 23 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 23 L C 1.729 178.723 176.870 0.208 0.000 1.085 23 L CA 1.354 56.291 54.840 0.163 0.000 0.755 23 L CB -0.745 41.425 42.059 0.185 0.000 0.904 23 L HN 0.134 nan 8.230 nan 0.000 0.435 24 Y N -1.161 119.213 120.300 0.122 0.000 2.337 24 Y HA -0.084 4.466 4.550 -0.001 0.000 0.293 24 Y C 2.280 178.316 175.900 0.227 0.000 1.123 24 Y CA 1.020 59.243 58.100 0.206 0.000 1.201 24 Y CB -0.246 38.408 38.460 0.323 0.000 1.011 24 Y HN 0.092 nan 8.280 nan 0.000 0.545 25 L N -0.571 120.789 121.223 0.228 0.000 2.093 25 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 25 L C 2.508 179.418 176.870 0.067 0.000 1.085 25 L CA 1.562 56.417 54.840 0.024 0.000 0.755 25 L CB -0.436 41.482 42.059 -0.234 0.000 0.904 25 L HN 0.215 nan 8.230 nan 0.000 0.435 26 Q N -0.172 119.667 119.800 0.064 0.000 2.046 26 Q HA -0.208 4.132 4.340 -0.000 0.000 0.200 26 Q C 2.301 178.325 176.000 0.040 0.000 0.975 26 Q CA 1.776 57.624 55.803 0.075 0.000 0.836 26 Q CB -0.098 28.672 28.738 0.053 0.000 0.896 26 Q HN 0.497 nan 8.270 nan 0.000 0.428 27 A N -0.206 122.587 122.820 -0.044 0.000 1.933 27 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 27 A C 2.177 179.628 177.584 -0.222 0.000 1.175 27 A CA 1.795 53.692 52.037 -0.234 0.000 0.628 27 A CB -0.897 17.932 19.000 -0.286 0.000 0.814 27 A HN 0.430 nan 8.150 nan 0.000 0.444 28 S N -2.305 113.420 115.700 0.042 0.000 2.402 28 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 28 S C 1.865 176.584 174.600 0.199 0.000 1.021 28 S CA 1.219 59.519 58.200 0.167 0.000 0.974 28 S CB -0.463 62.915 63.200 0.297 0.000 0.800 28 S HN 0.620 nan 8.310 nan 0.000 0.484 29 Y N 2.421 122.726 120.300 0.008 0.000 2.263 29 Y HA 0.010 4.560 4.550 -0.001 0.000 0.292 29 Y C 2.553 178.449 175.900 -0.006 0.000 1.130 29 Y CA 1.588 59.698 58.100 0.017 0.000 1.179 29 Y CB -1.044 37.421 38.460 0.008 0.000 0.998 29 Y HN 0.240 nan 8.280 nan 0.000 0.532 30 T N -0.271 114.251 114.554 -0.052 0.000 2.746 30 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 30 T C 1.526 176.034 174.700 -0.320 0.000 1.039 30 T CA 1.792 63.755 62.100 -0.228 0.000 1.142 30 T CB -0.529 68.109 68.868 -0.383 0.000 0.866 30 T HN 0.276 nan 8.240 nan 0.000 0.444 31 Y N 0.658 120.841 120.300 -0.194 0.000 2.439 31 Y HA 0.179 4.729 4.550 -0.000 0.000 0.292 31 Y C 2.002 177.854 175.900 -0.081 0.000 1.130 31 Y CA -0.637 57.310 58.100 -0.255 0.000 1.254 31 Y CB -0.777 37.578 38.460 -0.175 0.000 1.000 31 Y HN 0.129 nan 8.280 nan 0.000 0.554 32 L N -1.145 120.179 121.223 0.169 0.000 2.093 32 L HA -0.125 4.214 4.340 -0.000 0.000 0.208 32 L C 2.543 179.566 176.870 0.254 0.000 1.085 32 L CA 1.720 56.707 54.840 0.245 0.000 0.755 32 L CB -0.856 41.346 42.059 0.238 0.000 0.904 32 L HN 0.103 nan 8.230 nan 0.000 0.435 33 S N -0.736 115.029 115.700 0.109 0.000 2.343 33 S HA -0.169 4.301 4.470 -0.000 0.000 0.219 33 S C 2.038 176.807 174.600 0.282 0.000 1.033 33 S CA 1.685 60.006 58.200 0.200 0.000 1.014 33 S CB -0.456 62.886 63.200 0.237 0.000 0.915 33 S HN 0.469 nan 8.310 nan 0.000 0.435 34 L N 0.833 121.984 121.223 -0.120 0.000 2.013 34 L HA -0.108 4.231 4.340 -0.000 0.000 0.212 34 L C 2.758 179.837 176.870 0.350 0.000 1.073 34 L CA 1.448 56.111 54.840 -0.296 0.000 0.753 34 L CB -1.115 40.297 42.059 -1.079 0.000 0.890 34 L HN 0.521 nan 8.230 nan 0.000 0.432 35 G N -0.625 108.355 108.800 0.300 0.000 2.446 35 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.217 35 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.217 35 G C 1.293 176.347 174.900 0.258 0.000 1.168 35 G CA 0.677 45.962 45.100 0.307 0.000 0.771 35 G HN 0.254 nan 8.290 nan 0.000 0.551 36 F N -0.806 119.308 119.950 0.273 0.000 2.661 36 F HA 0.165 4.691 4.527 -0.000 0.000 0.298 36 F C 2.116 178.092 175.800 0.294 0.000 1.137 36 F CA 0.032 58.176 58.000 0.240 0.000 1.454 36 F CB -0.175 38.932 39.000 0.178 0.000 1.103 36 F HN 0.229 nan 8.300 nan 0.000 0.577 37 Y N -0.185 120.366 120.300 0.419 0.000 2.133 37 Y HA -0.206 4.344 4.550 -0.000 0.000 0.287 37 Y C 1.709 177.719 175.900 0.183 0.000 1.134 37 Y CA 1.424 59.719 58.100 0.325 0.000 1.133 37 Y CB -0.982 37.753 38.460 0.458 0.000 0.987 37 Y HN 0.009 nan 8.280 nan 0.000 0.502 38 F N 0.287 120.293 119.950 0.093 0.000 2.722 38 F HA -0.037 4.489 4.527 -0.000 0.000 0.298 38 F C 1.553 177.304 175.800 -0.081 0.000 1.175 38 F CA 1.204 59.169 58.000 -0.059 0.000 1.462 38 F CB -0.176 38.882 39.000 0.097 0.000 1.111 38 F HN 0.170 nan 8.300 nan 0.000 0.592 39 D N -0.444 119.994 120.400 0.063 0.000 2.379 39 D HA 0.053 4.692 4.640 -0.000 0.000 0.208 39 D C 0.744 177.041 176.300 -0.005 0.000 1.065 39 D CA 0.038 54.041 54.000 0.005 0.000 0.848 39 D CB 0.301 41.062 40.800 -0.065 0.000 0.949 39 D HN -0.004 nan 8.370 nan 0.000 0.509 40 R N 0.401 120.869 120.500 -0.054 0.000 2.590 40 R HA 0.086 4.426 4.340 -0.000 0.000 0.274 40 R C 1.010 177.261 176.300 -0.081 0.000 1.061 40 R CA 0.495 56.557 56.100 -0.063 0.000 1.081 40 R CB 0.597 30.815 30.300 -0.138 0.000 0.984 40 R HN 0.268 nan 8.270 nan 0.000 0.448 41 D N 0.759 121.134 120.400 -0.042 0.000 2.221 41 D HA -0.219 4.420 4.640 -0.000 0.000 0.204 41 D C 0.703 176.967 176.300 -0.059 0.000 0.982 41 D CA 1.286 55.263 54.000 -0.039 0.000 0.857 41 D CB 0.016 40.805 40.800 -0.017 0.000 0.934 41 D HN 0.611 nan 8.370 nan 0.000 0.475 42 D N 0.335 120.688 120.400 -0.079 0.000 2.319 42 D HA -0.033 4.607 4.640 -0.000 0.000 0.230 42 D C 1.218 177.431 176.300 -0.145 0.000 1.094 42 D CA 0.033 53.981 54.000 -0.087 0.000 0.856 42 D CB 0.617 41.379 40.800 -0.062 0.000 0.915 42 D HN 0.368 nan 8.370 nan 0.000 0.517 43 V N -0.112 119.684 119.914 -0.198 0.000 3.165 43 V HA 0.274 4.394 4.120 -0.000 0.000 0.231 43 V C 1.006 177.007 176.094 -0.155 0.000 1.365 43 V CA 0.156 62.288 62.300 -0.281 0.000 1.286 43 V CB -0.344 31.097 31.823 -0.637 0.000 1.081 43 V HN 0.310 nan 8.190 nan 0.000 0.477 44 A N 1.456 124.209 122.820 -0.111 0.000 1.852 44 A HA -0.206 4.114 4.320 -0.000 0.000 0.247 44 A C 0.009 177.594 177.584 0.001 0.000 1.259 44 A CA 1.171 53.184 52.037 -0.041 0.000 0.749 44 A CB -1.549 17.429 19.000 -0.036 0.000 1.176 44 A HN 0.556 nan 8.150 nan 0.000 0.290 45 L N 0.903 122.164 121.223 0.063 0.000 2.625 45 L HA 0.205 4.544 4.340 -0.000 0.000 0.255 45 L C 1.407 178.326 176.870 0.082 0.000 1.493 45 L CA 0.157 55.060 54.840 0.105 0.000 0.796 45 L CB 0.604 42.817 42.059 0.256 0.000 1.064 45 L HN 0.848 nan 8.230 nan 0.000 0.516 46 E N 1.290 121.505 120.200 0.026 0.000 2.164 46 E HA -0.274 4.075 4.350 -0.000 0.000 0.206 46 E C 1.863 178.457 176.600 -0.010 0.000 1.032 46 E CA 2.106 58.508 56.400 0.003 0.000 0.832 46 E CB 0.211 29.897 29.700 -0.024 0.000 0.742 46 E HN 0.759 nan 8.360 nan 0.000 0.460 47 G N 0.225 108.997 108.800 -0.046 0.000 2.421 47 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 47 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 47 G C 1.656 176.481 174.900 -0.125 0.000 1.171 47 G CA 1.135 46.185 45.100 -0.082 0.000 0.775 47 G HN 0.264 nan 8.290 nan 0.000 0.543 48 V N 0.925 120.709 119.914 -0.216 0.000 2.343 48 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 48 V C 3.033 178.862 176.094 -0.442 0.000 1.051 48 V CA 2.202 64.207 62.300 -0.491 0.000 1.036 48 V CB -0.488 30.952 31.823 -0.638 0.000 0.654 48 V HN 0.507 nan 8.190 nan 0.000 0.451 49 S N -0.750 114.865 115.700 -0.142 0.000 2.368 49 S HA -0.297 4.173 4.470 -0.000 0.000 0.225 49 S C 2.167 176.761 174.600 -0.009 0.000 1.030 49 S CA 1.781 59.985 58.200 0.006 0.000 0.999 49 S CB -0.574 62.669 63.200 0.072 0.000 0.844 49 S HN 0.779 nan 8.310 nan 0.000 0.459 50 H N -0.680 118.337 119.070 -0.089 0.000 2.457 50 H HA -0.076 4.480 4.556 -0.001 0.000 0.294 50 H C 1.924 177.211 175.328 -0.069 0.000 1.064 50 H CA 1.508 57.512 56.048 -0.074 0.000 1.330 50 H CB -0.371 29.353 29.762 -0.064 0.000 1.395 50 H HN 0.607 nan 8.280 nan 0.000 0.541 51 F N 0.370 120.172 119.950 -0.247 0.000 2.113 51 F HA -0.102 4.425 4.527 -0.001 0.000 0.297 51 F C 1.914 177.510 175.800 -0.340 0.000 1.103 51 F CA 1.259 59.049 58.000 -0.350 0.000 1.248 51 F CB -0.848 37.839 39.000 -0.523 0.000 0.999 51 F HN 0.029 nan 8.300 nan 0.000 0.475 52 F N 0.350 120.133 119.950 -0.279 0.000 2.259 52 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 52 F C 2.372 177.962 175.800 -0.350 0.000 1.088 52 F CA 0.462 58.207 58.000 -0.425 0.000 1.358 52 F CB -0.259 38.615 39.000 -0.210 0.000 1.040 52 F HN -0.156 nan 8.300 nan 0.000 0.505 53 R N 0.235 120.686 120.500 -0.082 0.000 2.148 53 R HA -0.107 4.232 4.340 -0.000 0.000 0.223 53 R C 1.790 177.982 176.300 -0.182 0.000 1.088 53 R CA 0.912 56.962 56.100 -0.083 0.000 0.985 53 R CB -0.271 29.973 30.300 -0.093 0.000 0.880 53 R HN 0.381 nan 8.270 nan 0.000 0.451 54 E N 0.756 120.756 120.200 -0.333 0.000 2.072 54 E HA -0.097 4.253 4.350 -0.000 0.000 0.190 54 E C 1.949 178.366 176.600 -0.306 0.000 0.982 54 E CA 0.768 56.967 56.400 -0.335 0.000 0.803 54 E CB 0.084 29.544 29.700 -0.400 0.000 0.755 54 E HN 0.251 nan 8.360 nan 0.000 0.453 55 L N 0.359 121.312 121.223 -0.451 0.000 2.141 55 L HA -0.140 4.199 4.340 -0.000 0.000 0.209 55 L C 2.522 179.302 176.870 -0.150 0.000 1.094 55 L CA 0.791 55.348 54.840 -0.470 0.000 0.763 55 L CB -0.471 40.959 42.059 -1.047 0.000 0.908 55 L HN 0.169 nan 8.230 nan 0.000 0.437 56 A N -0.137 122.655 122.820 -0.046 0.000 1.933 56 A HA -0.234 4.085 4.320 -0.000 0.000 0.218 56 A C 2.141 179.761 177.584 0.059 0.000 1.175 56 A CA 1.728 53.847 52.037 0.137 0.000 0.628 56 A CB -0.327 18.765 19.000 0.152 0.000 0.814 56 A HN 0.305 nan 8.150 nan 0.000 0.444 57 E N -0.264 119.922 120.200 -0.023 0.000 2.358 57 E HA -0.021 4.328 4.350 -0.000 0.000 0.195 57 E C 1.833 178.387 176.600 -0.077 0.000 1.010 57 E CA 0.764 57.134 56.400 -0.050 0.000 0.856 57 E CB -0.091 29.569 29.700 -0.066 0.000 0.795 57 E HN 0.716 nan 8.360 nan 0.000 0.504 58 E N -0.307 119.846 120.200 -0.078 0.000 2.076 58 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 58 E C 1.520 178.114 176.600 -0.010 0.000 0.979 58 E CA 0.636 56.991 56.400 -0.074 0.000 0.807 58 E CB 0.200 29.837 29.700 -0.104 0.000 0.761 58 E HN -0.003 nan 8.360 nan 0.000 0.454 59 K N 0.602 121.032 120.400 0.049 0.000 2.217 59 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 59 K C 1.975 178.624 176.600 0.082 0.000 1.051 59 K CA 0.611 56.993 56.287 0.158 0.000 0.952 59 K CB -0.212 32.374 32.500 0.143 0.000 0.736 59 K HN 0.052 nan 8.250 nan 0.000 0.453 60 R N 1.527 121.935 120.500 -0.153 0.000 2.075 60 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 60 R C 1.637 177.521 176.300 -0.693 0.000 1.126 60 R CA 1.409 57.094 56.100 -0.691 0.000 0.963 60 R CB 0.071 30.166 30.300 -0.341 0.000 0.858 60 R HN 0.206 nan 8.270 nan 0.000 0.435 61 E N -1.111 118.915 120.200 -0.290 0.000 2.338 61 E HA -0.077 4.272 4.350 -0.000 0.000 0.197 61 E C 1.647 178.168 176.600 -0.131 0.000 1.007 61 E CA 0.782 57.064 56.400 -0.196 0.000 0.849 61 E CB 0.079 29.695 29.700 -0.140 0.000 0.774 61 E HN 0.552 nan 8.360 nan 0.000 0.506 62 G N 0.915 109.697 108.800 -0.030 0.000 2.395 62 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.214 62 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.214 62 G C 1.452 176.486 174.900 0.222 0.000 1.177 62 G CA 0.785 45.978 45.100 0.155 0.000 0.794 62 G HN 0.391 nan 8.290 nan 0.000 0.532 63 Y N 0.490 120.930 120.300 0.234 0.000 2.373 63 Y HA 0.251 4.801 4.550 0.000 0.000 0.293 63 Y C 2.136 178.121 175.900 0.142 0.000 1.129 63 Y CA 0.914 59.105 58.100 0.152 0.000 1.226 63 Y CB -0.509 38.077 38.460 0.209 0.000 1.000 63 Y HN 0.290 nan 8.280 nan 0.000 0.549 64 E N 0.555 120.858 120.200 0.171 0.000 2.208 64 E HA -0.127 4.222 4.350 -0.000 0.000 0.193 64 E C 2.170 178.862 176.600 0.153 0.000 0.988 64 E CA 0.565 57.070 56.400 0.174 0.000 0.828 64 E CB -0.087 29.609 29.700 -0.006 0.000 0.763 64 E HN 0.511 nan 8.360 nan 0.000 0.478 65 R N 0.664 121.257 120.500 0.155 0.000 2.119 65 R HA -0.037 4.303 4.340 -0.000 0.000 0.222 65 R C 2.166 178.687 176.300 0.368 0.000 1.088 65 R CA 0.531 56.759 56.100 0.214 0.000 0.984 65 R CB 0.061 30.453 30.300 0.153 0.000 0.884 65 R HN 0.143 nan 8.270 nan 0.000 0.447 66 L N 0.486 121.915 121.223 0.344 0.000 2.072 66 L HA -0.122 4.217 4.340 -0.000 0.000 0.205 66 L C 2.289 179.229 176.870 0.115 0.000 1.079 66 L CA 0.932 55.914 54.840 0.235 0.000 0.752 66 L CB -0.267 41.860 42.059 0.113 0.000 0.906 66 L HN 0.233 nan 8.230 nan 0.000 0.436 67 L N -0.364 120.956 121.223 0.160 0.000 2.093 67 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 67 L C 2.611 179.518 176.870 0.061 0.000 1.085 67 L CA 0.924 55.838 54.840 0.122 0.000 0.755 67 L CB -0.405 41.783 42.059 0.214 0.000 0.904 67 L HN 0.166 nan 8.230 nan 0.000 0.435 68 K N 0.176 120.623 120.400 0.077 0.000 2.057 68 K HA -0.186 4.133 4.320 -0.000 0.000 0.207 68 K C 2.111 178.691 176.600 -0.033 0.000 1.049 68 K CA 1.426 57.735 56.287 0.036 0.000 0.931 68 K CB -0.182 32.354 32.500 0.060 0.000 0.714 68 K HN 0.067 nan 8.250 nan 0.000 0.440 69 M N 0.381 119.931 119.600 -0.084 0.000 2.254 69 M HA -0.137 4.343 4.480 -0.000 0.000 0.265 69 M C 1.930 178.060 176.300 -0.283 0.000 1.066 69 M CA 1.664 56.791 55.300 -0.287 0.000 1.123 69 M CB -0.314 31.807 32.600 -0.799 0.000 1.388 69 M HN 0.217 nan 8.290 nan 0.000 0.425 70 Q N 1.080 120.770 119.800 -0.184 0.000 2.030 70 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 70 Q C 1.582 177.464 176.000 -0.197 0.000 0.986 70 Q CA 2.429 58.134 55.803 -0.164 0.000 0.843 70 Q CB -0.324 28.381 28.738 -0.056 0.000 0.904 70 Q HN 0.490 nan 8.270 nan 0.000 0.420 71 N N -0.149 118.476 118.700 -0.126 0.000 2.104 71 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 71 N C 1.544 176.967 175.510 -0.144 0.000 1.024 71 N CA 1.428 54.413 53.050 -0.109 0.000 0.853 71 N CB -0.148 38.304 38.487 -0.058 0.000 1.008 71 N HN 0.419 nan 8.380 nan 0.000 0.424 72 Q N -0.302 119.402 119.800 -0.160 0.000 2.291 72 Q HA 0.025 4.365 4.340 -0.000 0.000 0.205 72 Q C 1.170 177.021 176.000 -0.248 0.000 0.970 72 Q CA 0.694 56.398 55.803 -0.165 0.000 0.876 72 Q CB 0.172 28.835 28.738 -0.124 0.000 0.935 72 Q HN 0.245 nan 8.270 nan 0.000 0.455 73 R N -0.996 119.270 120.500 -0.389 0.000 2.280 73 R HA 0.074 4.413 4.340 -0.000 0.000 0.195 73 R C 1.336 177.367 176.300 -0.447 0.000 0.935 73 R CA 0.835 56.589 56.100 -0.577 0.000 1.033 73 R CB 0.536 30.096 30.300 -1.234 0.000 0.964 73 R HN 0.436 nan 8.270 nan 0.000 0.489 74 G N -0.351 108.272 108.800 -0.295 0.000 2.195 74 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.224 74 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.224 74 G C 0.589 175.444 174.900 -0.075 0.000 0.990 74 G CA -0.101 44.913 45.100 -0.144 0.000 0.639 74 G HN 0.600 nan 8.290 nan 0.000 0.514 75 G N -0.200 108.543 108.800 -0.095 0.000 2.664 75 G HA2 0.474 4.433 3.960 -0.000 0.000 0.242 75 G HA3 0.474 4.433 3.960 -0.000 0.000 0.242 75 G C -0.048 174.851 174.900 -0.001 0.000 1.225 75 G CA -0.243 44.910 45.100 0.087 0.000 0.849 75 G HN 0.345 nan 8.290 nan 0.000 0.581 76 R N -0.068 120.430 120.500 -0.002 0.000 2.437 76 R HA 0.518 4.858 4.340 -0.000 0.000 0.310 76 R C 0.072 176.306 176.300 -0.110 0.000 0.955 76 R CA -0.765 55.300 56.100 -0.059 0.000 0.851 76 R CB 1.506 31.773 30.300 -0.055 0.000 1.161 76 R HN 0.624 nan 8.270 nan 0.000 0.446 77 A N 4.605 127.315 122.820 -0.184 0.000 2.454 77 A HA 0.437 4.757 4.320 -0.000 0.000 0.260 77 A C -0.166 177.120 177.584 -0.497 0.000 1.106 77 A CA -0.116 51.709 52.037 -0.354 0.000 0.780 77 A CB 0.206 18.934 19.000 -0.452 0.000 1.044 77 A HN 0.603 nan 8.150 nan 0.000 0.498 78 L N 3.277 124.216 121.223 -0.472 0.000 2.372 78 L HA 0.456 4.795 4.340 -0.000 0.000 0.274 78 L C -1.281 175.388 176.870 -0.335 0.000 0.988 78 L CA -0.396 54.223 54.840 -0.368 0.000 0.833 78 L CB 1.351 43.311 42.059 -0.164 0.000 1.236 78 L HN 0.625 nan 8.230 nan 0.000 0.410 79 F N 1.702 121.633 119.950 -0.031 0.000 2.397 79 F HA 0.543 5.070 4.527 -0.001 0.000 0.331 79 F C 0.640 176.415 175.800 -0.041 0.000 1.090 79 F CA -0.507 57.466 58.000 -0.046 0.000 1.065 79 F CB 1.169 40.133 39.000 -0.060 0.000 1.184 79 F HN 0.406 nan 8.300 nan 0.000 0.499 80 Q N 0.202 120.103 119.800 0.169 0.000 3.105 80 Q HA 0.324 4.664 4.340 -0.000 0.000 0.280 80 Q C -1.207 174.813 176.000 0.033 0.000 1.042 80 Q CA -0.874 54.973 55.803 0.073 0.000 0.857 80 Q CB 0.978 29.744 28.738 0.046 0.000 1.468 80 Q HN 0.437 nan 8.270 nan 0.000 0.494 81 D N 0.964 121.370 120.400 0.009 0.000 2.389 81 D HA 0.259 4.899 4.640 -0.000 0.000 0.247 81 D C -0.165 176.117 176.300 -0.031 0.000 1.128 81 D CA 0.181 54.170 54.000 -0.018 0.000 0.884 81 D CB 0.608 41.404 40.800 -0.007 0.000 1.194 81 D HN 0.251 nan 8.370 nan 0.000 0.441 82 I N 2.539 123.060 120.570 -0.080 0.000 2.301 82 I HA 0.087 4.256 4.170 -0.000 0.000 0.292 82 I C 0.927 177.029 176.117 -0.024 0.000 1.046 82 I CA -0.486 60.758 61.300 -0.093 0.000 1.282 82 I CB 0.560 38.415 38.000 -0.241 0.000 1.409 82 I HN -0.064 nan 8.210 nan 0.000 0.484 83 K N 6.577 127.005 120.400 0.047 0.000 2.350 83 K HA 0.101 4.421 4.320 -0.000 0.000 0.279 83 K C 0.180 176.914 176.600 0.224 0.000 1.027 83 K CA -0.431 55.915 56.287 0.099 0.000 0.969 83 K CB 0.758 33.297 32.500 0.066 0.000 0.954 83 K HN 0.517 nan 8.250 nan 0.000 0.474 84 K N 3.155 123.700 120.400 0.241 0.000 2.440 84 K HA 0.093 4.413 4.320 -0.000 0.000 0.270 84 K C -2.453 174.200 176.600 0.087 0.000 0.980 84 K CA -1.041 55.398 56.287 0.253 0.000 0.953 84 K CB -0.081 32.497 32.500 0.131 0.000 0.925 84 K HN 0.146 nan 8.250 nan 0.000 0.497 85 P HA -0.067 nan 4.420 nan 0.000 0.269 85 P C 0.006 177.302 177.300 -0.007 0.000 1.217 85 P CA 0.058 63.177 63.100 0.033 0.000 0.783 85 P CB 0.629 32.390 31.700 0.101 0.000 0.898 86 A N 1.190 124.024 122.820 0.024 0.000 2.076 86 A HA -0.119 4.200 4.320 -0.000 0.000 0.220 86 A C 0.771 178.181 177.584 -0.290 0.000 1.160 86 A CA 1.596 53.582 52.037 -0.084 0.000 0.653 86 A CB -0.414 18.577 19.000 -0.015 0.000 0.801 86 A HN 0.520 nan 8.150 nan 0.000 0.455 87 E N -1.644 118.203 120.200 -0.588 0.000 2.393 87 E HA 0.303 4.652 4.350 -0.000 0.000 0.273 87 E C -0.813 175.337 176.600 -0.751 0.000 0.918 87 E CA -0.618 55.269 56.400 -0.855 0.000 0.773 87 E CB 1.230 30.044 29.700 -1.476 0.000 1.275 87 E HN 0.101 nan 8.360 nan 0.000 0.451 88 D N 0.524 120.588 120.400 -0.560 0.000 2.338 88 D HA 0.075 4.714 4.640 -0.000 0.000 0.208 88 D C -0.424 175.649 176.300 -0.379 0.000 0.997 88 D CA 0.820 54.616 54.000 -0.339 0.000 0.880 88 D CB 0.896 41.581 40.800 -0.192 0.000 0.980 88 D HN 0.323 nan 8.370 nan 0.000 0.509 89 E N -0.654 119.191 120.200 -0.591 0.000 2.256 89 E HA 0.206 4.556 4.350 -0.000 0.000 0.268 89 E C -0.491 175.551 176.600 -0.930 0.000 0.877 89 E CA -0.547 55.486 56.400 -0.612 0.000 0.757 89 E CB 1.662 31.229 29.700 -0.222 0.000 1.183 89 E HN 0.028 nan 8.360 nan 0.000 0.418 90 W N 2.120 122.785 121.300 -1.057 0.000 3.316 90 W HA 0.274 4.934 4.660 0.000 0.000 0.327 90 W C 1.228 177.601 176.519 -0.243 0.000 1.232 90 W CA 0.428 57.435 57.345 -0.562 0.000 1.805 90 W CB 0.530 29.748 29.460 -0.403 0.000 1.090 90 W HN 0.982 nan 8.180 nan 0.000 0.654 91 G N 1.395 110.163 108.800 -0.053 0.000 2.556 91 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.283 91 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.283 91 G C 0.172 175.216 174.900 0.240 0.000 1.177 91 G CA 0.009 45.183 45.100 0.124 0.000 0.978 91 G HN 0.137 nan 8.290 nan 0.000 0.554 92 K N -0.059 120.472 120.400 0.218 0.000 2.095 92 K HA 0.574 4.893 4.320 -0.000 0.000 0.252 92 K C 1.715 178.528 176.600 0.355 0.000 0.977 92 K CA -0.015 56.412 56.287 0.233 0.000 0.900 92 K CB 1.086 33.675 32.500 0.149 0.000 1.060 92 K HN 0.451 nan 8.250 nan 0.000 0.449 93 T N 2.037 116.829 114.554 0.396 0.000 2.649 93 T HA -0.143 4.207 4.350 -0.000 0.000 0.268 93 T C -1.164 173.697 174.700 0.269 0.000 1.036 93 T CA 1.659 64.008 62.100 0.415 0.000 1.157 93 T CB -0.791 68.226 68.868 0.248 0.000 0.861 93 T HN 0.494 nan 8.240 nan 0.000 0.445 94 P HA 0.010 nan 4.420 nan 0.000 0.223 94 P C 0.983 178.398 177.300 0.192 0.000 1.151 94 P CA 0.879 64.076 63.100 0.162 0.000 0.787 94 P CB -0.012 31.766 31.700 0.131 0.000 0.788 95 D N -0.685 119.852 120.400 0.227 0.000 2.162 95 D HA -0.022 4.618 4.640 -0.000 0.000 0.205 95 D C 1.997 178.471 176.300 0.289 0.000 0.964 95 D CA 1.126 55.263 54.000 0.228 0.000 0.847 95 D CB -0.503 40.423 40.800 0.210 0.000 0.988 95 D HN 0.044 nan 8.370 nan 0.000 0.480 96 A N 1.015 124.066 122.820 0.386 0.000 1.902 96 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 96 A C 2.150 179.930 177.584 0.328 0.000 1.181 96 A CA 1.422 53.698 52.037 0.399 0.000 0.623 96 A CB -0.438 18.957 19.000 0.659 0.000 0.818 96 A HN 0.115 nan 8.150 nan 0.000 0.443 97 M N -0.278 119.528 119.600 0.343 0.000 2.229 97 M HA -0.028 4.452 4.480 -0.000 0.000 0.264 97 M C 1.789 178.221 176.300 0.221 0.000 1.063 97 M CA 1.625 57.106 55.300 0.302 0.000 1.114 97 M CB -0.322 32.393 32.600 0.192 0.000 1.387 97 M HN 0.355 nan 8.290 nan 0.000 0.420 98 K N -0.664 119.850 120.400 0.189 0.000 2.097 98 K HA -0.044 4.276 4.320 -0.000 0.000 0.205 98 K C 1.971 178.657 176.600 0.143 0.000 1.050 98 K CA 1.271 57.648 56.287 0.149 0.000 0.938 98 K CB -0.316 32.266 32.500 0.135 0.000 0.718 98 K HN 0.418 nan 8.250 nan 0.000 0.442 99 A N 1.514 124.432 122.820 0.163 0.000 1.877 99 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 99 A C 2.379 180.012 177.584 0.082 0.000 1.186 99 A CA 1.890 54.012 52.037 0.142 0.000 0.620 99 A CB -0.790 18.343 19.000 0.221 0.000 0.822 99 A HN 0.329 nan 8.150 nan 0.000 0.443 100 A N -0.870 122.009 122.820 0.097 0.000 1.908 100 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 100 A C 2.210 179.903 177.584 0.182 0.000 1.181 100 A CA 2.387 54.535 52.037 0.185 0.000 0.627 100 A CB -0.549 18.661 19.000 0.350 0.000 0.818 100 A HN 0.643 nan 8.150 nan 0.000 0.445 101 M N 0.388 120.086 119.600 0.163 0.000 2.065 101 M HA -0.093 4.386 4.480 -0.000 0.000 0.259 101 M C 2.158 178.512 176.300 0.090 0.000 1.069 101 M CA 2.193 57.568 55.300 0.125 0.000 1.110 101 M CB -0.610 32.057 32.600 0.112 0.000 1.328 101 M HN 0.349 nan 8.290 nan 0.000 0.405 102 A N -0.247 122.621 122.820 0.080 0.000 1.933 102 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 102 A C 2.143 179.751 177.584 0.040 0.000 1.175 102 A CA 1.827 53.899 52.037 0.059 0.000 0.628 102 A CB -1.230 17.806 19.000 0.061 0.000 0.814 102 A HN 0.635 nan 8.150 nan 0.000 0.444 103 L N -0.362 120.877 121.223 0.027 0.000 2.093 103 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 103 L C 1.964 178.829 176.870 -0.007 0.000 1.085 103 L CA 2.142 56.968 54.840 -0.024 0.000 0.755 103 L CB -0.487 41.500 42.059 -0.121 0.000 0.904 103 L HN 0.323 nan 8.230 nan 0.000 0.435 104 E N -0.173 120.054 120.200 0.045 0.000 2.216 104 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 104 E C 2.092 178.721 176.600 0.049 0.000 0.988 104 E CA 0.671 57.103 56.400 0.054 0.000 0.834 104 E CB -0.046 29.709 29.700 0.091 0.000 0.772 104 E HN 0.565 nan 8.360 nan 0.000 0.479 105 K N 0.696 121.124 120.400 0.047 0.000 2.167 105 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 105 K C 2.127 178.752 176.600 0.042 0.000 1.052 105 K CA 0.483 56.797 56.287 0.045 0.000 0.956 105 K CB 0.120 32.645 32.500 0.042 0.000 0.735 105 K HN -0.070 nan 8.250 nan 0.000 0.451 106 K N 1.240 121.660 120.400 0.034 0.000 2.025 106 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 106 K C 2.045 178.672 176.600 0.046 0.000 1.049 106 K CA 0.921 57.228 56.287 0.033 0.000 0.933 106 K CB 0.049 32.560 32.500 0.019 0.000 0.714 106 K HN 0.048 nan 8.250 nan 0.000 0.438 107 L N 0.862 122.108 121.223 0.038 0.000 2.056 107 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 107 L C 2.352 179.296 176.870 0.124 0.000 1.078 107 L CA 1.249 56.134 54.840 0.075 0.000 0.749 107 L CB -0.681 41.370 42.059 -0.013 0.000 0.901 107 L HN 0.314 nan 8.230 nan 0.000 0.433 108 N N 0.024 118.782 118.700 0.097 0.000 2.149 108 N HA -0.261 4.479 4.740 -0.000 0.000 0.188 108 N C 1.855 177.414 175.510 0.081 0.000 1.019 108 N CA 1.363 54.472 53.050 0.098 0.000 0.857 108 N CB -0.012 38.518 38.487 0.072 0.000 0.997 108 N HN 0.156 nan 8.380 nan 0.000 0.426 109 Q N 0.190 120.030 119.800 0.067 0.000 2.050 109 Q HA 0.094 4.433 4.340 -0.000 0.000 0.202 109 Q C 1.918 177.957 176.000 0.065 0.000 0.980 109 Q CA 1.956 57.792 55.803 0.056 0.000 0.840 109 Q CB -0.835 27.931 28.738 0.046 0.000 0.898 109 Q HN 0.414 nan 8.270 nan 0.000 0.424 110 A N 0.084 122.951 122.820 0.078 0.000 1.940 110 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 110 A C 2.129 179.762 177.584 0.080 0.000 1.176 110 A CA 1.561 53.647 52.037 0.082 0.000 0.631 110 A CB -0.787 18.278 19.000 0.109 0.000 0.814 110 A HN 0.452 nan 8.150 nan 0.000 0.446 111 L N -0.850 120.432 121.223 0.097 0.000 2.027 111 L HA -0.128 4.211 4.340 -0.000 0.000 0.206 111 L C 2.485 179.405 176.870 0.084 0.000 1.074 111 L CA 0.967 55.852 54.840 0.076 0.000 0.745 111 L CB -0.520 41.603 42.059 0.108 0.000 0.898 111 L HN 0.359 nan 8.230 nan 0.000 0.433 112 L N -0.479 120.789 121.223 0.075 0.000 2.191 112 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 112 L C 1.997 178.923 176.870 0.093 0.000 1.103 112 L CA 0.861 55.743 54.840 0.071 0.000 0.769 112 L CB -0.545 41.540 42.059 0.043 0.000 0.908 112 L HN 0.299 nan 8.230 nan 0.000 0.438 113 D N -0.168 120.276 120.400 0.073 0.000 2.137 113 D HA -0.114 4.526 4.640 -0.000 0.000 0.202 113 D C 2.031 178.364 176.300 0.055 0.000 0.970 113 D CA 0.775 54.810 54.000 0.058 0.000 0.837 113 D CB 0.016 40.841 40.800 0.043 0.000 0.981 113 D HN 0.120 nan 8.370 nan 0.000 0.475 114 L N 0.387 121.643 121.223 0.056 0.000 2.201 114 L HA -0.111 4.228 4.340 -0.000 0.000 0.212 114 L C 2.025 178.927 176.870 0.053 0.000 1.105 114 L CA 1.637 56.498 54.840 0.035 0.000 0.775 114 L CB -0.442 41.629 42.059 0.019 0.000 0.913 114 L HN 0.147 nan 8.230 nan 0.000 0.440 115 H N -0.726 118.350 119.070 0.009 0.000 2.428 115 H HA 0.028 4.584 4.556 -0.001 0.000 0.296 115 H C 1.899 177.236 175.328 0.015 0.000 1.062 115 H CA 1.156 57.215 56.048 0.017 0.000 1.350 115 H CB 0.437 30.212 29.762 0.022 0.000 1.403 115 H HN 0.471 nan 8.280 nan 0.000 0.533 116 A N 1.034 123.916 122.820 0.103 0.000 1.897 116 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 116 A C 2.426 180.002 177.584 -0.014 0.000 1.181 116 A CA 0.930 52.999 52.037 0.053 0.000 0.620 116 A CB -0.669 18.370 19.000 0.065 0.000 0.821 116 A HN 0.387 nan 8.150 nan 0.000 0.443 117 L N 0.247 121.460 121.223 -0.016 0.000 2.131 117 L HA -0.015 4.324 4.340 -0.000 0.000 0.210 117 L C 2.238 179.068 176.870 -0.066 0.000 1.092 117 L CA 2.144 56.962 54.840 -0.037 0.000 0.759 117 L CB -0.793 41.246 42.059 -0.034 0.000 0.903 117 L HN 0.282 nan 8.230 nan 0.000 0.435 118 G N -1.994 106.749 108.800 -0.095 0.000 2.421 118 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 118 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 118 G C 1.542 176.366 174.900 -0.125 0.000 1.143 118 G CA 0.719 45.748 45.100 -0.118 0.000 0.784 118 G HN 0.458 nan 8.290 nan 0.000 0.541 119 S N 0.655 116.269 115.700 -0.143 0.000 2.436 119 S HA 0.174 4.643 4.470 -0.000 0.000 0.228 119 S C 2.646 177.217 174.600 -0.049 0.000 1.014 119 S CA 0.778 58.920 58.200 -0.096 0.000 0.950 119 S CB -0.014 63.141 63.200 -0.075 0.000 0.784 119 S HN 0.525 nan 8.310 nan 0.000 0.504 120 A N 1.728 124.521 122.820 -0.044 0.000 1.929 120 A HA 0.047 4.367 4.320 -0.000 0.000 0.216 120 A C 1.790 179.354 177.584 -0.033 0.000 1.176 120 A CA 0.759 52.778 52.037 -0.030 0.000 0.628 120 A CB -0.092 18.892 19.000 -0.027 0.000 0.816 120 A HN 0.225 nan 8.150 nan 0.000 0.444 121 R N 0.718 121.191 120.500 -0.045 0.000 2.426 121 R HA 0.073 4.413 4.340 -0.000 0.000 0.263 121 R C 0.201 176.482 176.300 -0.032 0.000 0.961 121 R CA 0.797 56.871 56.100 -0.044 0.000 1.086 121 R CB -1.211 29.049 30.300 -0.066 0.000 1.186 121 R HN 0.675 nan 8.270 nan 0.000 0.537 122 T N -0.651 113.885 114.554 -0.029 0.000 3.398 122 T HA -0.218 4.132 4.350 -0.000 0.000 0.408 122 T C -0.184 174.514 174.700 -0.003 0.000 0.769 122 T CA 0.749 62.839 62.100 -0.017 0.000 2.018 122 T CB -1.316 67.547 68.868 -0.007 0.000 1.703 122 T HN 0.149 nan 8.240 nan 0.000 0.639 123 D N 2.120 122.515 120.400 -0.009 0.000 2.505 123 D HA 0.285 4.925 4.640 -0.000 0.000 0.242 123 D C -0.509 175.813 176.300 0.037 0.000 1.136 123 D CA -2.442 51.577 54.000 0.032 0.000 0.954 123 D CB 1.362 42.184 40.800 0.037 0.000 1.002 123 D HN 0.267 nan 8.370 nan 0.000 0.512 124 P HA -0.183 nan 4.420 nan 0.000 0.220 124 P C 1.326 178.694 177.300 0.113 0.000 1.148 124 P CA 0.913 64.051 63.100 0.062 0.000 0.803 124 P CB 0.243 31.982 31.700 0.065 0.000 0.782 125 H N -0.039 119.063 119.070 0.054 0.000 2.395 125 H HA -0.035 4.521 4.556 -0.001 0.000 0.299 125 H C 1.946 177.350 175.328 0.127 0.000 1.070 125 H CA 0.758 56.853 56.048 0.078 0.000 1.356 125 H CB -0.170 29.619 29.762 0.044 0.000 1.401 125 H HN -0.022 nan 8.280 nan 0.000 0.524 126 L N 0.700 121.961 121.223 0.062 0.000 2.093 126 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 126 L C 2.647 179.574 176.870 0.094 0.000 1.085 126 L CA 1.274 56.150 54.840 0.060 0.000 0.755 126 L CB -0.830 41.282 42.059 0.087 0.000 0.904 126 L HN 0.326 nan 8.230 nan 0.000 0.435 127 C N -0.349 118.959 119.300 0.015 0.000 2.432 127 C HA -0.169 4.291 4.460 -0.000 0.000 0.277 127 C C 2.504 177.611 174.990 0.195 0.000 1.249 127 C CA 1.127 60.150 59.018 0.008 0.000 1.725 127 C CB -1.106 26.549 27.740 -0.141 0.000 2.028 127 C HN 0.720 nan 8.230 nan 0.000 0.477 128 D N -0.562 119.907 120.400 0.115 0.000 2.144 128 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 128 D C 1.885 178.235 176.300 0.083 0.000 0.978 128 D CA 0.814 54.867 54.000 0.088 0.000 0.833 128 D CB -0.302 40.536 40.800 0.064 0.000 0.961 128 D HN 0.509 nan 8.370 nan 0.000 0.470 129 F N 0.534 120.443 119.950 -0.068 0.000 2.126 129 F HA -0.111 4.416 4.527 -0.001 0.000 0.299 129 F C 1.727 177.629 175.800 0.171 0.000 1.096 129 F CA 1.291 59.296 58.000 0.009 0.000 1.255 129 F CB 0.039 38.975 39.000 -0.107 0.000 0.997 129 F HN 0.005 nan 8.300 nan 0.000 0.479 130 L N -0.311 120.985 121.223 0.123 0.000 2.131 130 L HA -0.096 4.243 4.340 -0.000 0.000 0.206 130 L C 2.254 179.172 176.870 0.080 0.000 1.087 130 L CA 1.068 55.960 54.840 0.088 0.000 0.767 130 L CB -0.717 41.431 42.059 0.149 0.000 0.917 130 L HN 0.111 nan 8.230 nan 0.000 0.441 131 E N -0.282 119.954 120.200 0.060 0.000 2.110 131 E HA -0.167 4.182 4.350 -0.000 0.000 0.193 131 E C 2.017 178.574 176.600 -0.071 0.000 0.988 131 E CA 1.717 58.110 56.400 -0.012 0.000 0.804 131 E CB 0.009 29.717 29.700 0.014 0.000 0.745 131 E HN 0.418 nan 8.360 nan 0.000 0.458 132 T N -0.418 114.047 114.554 -0.148 0.000 2.852 132 T HA -0.031 4.319 4.350 -0.000 0.000 0.256 132 T C 1.350 175.781 174.700 -0.448 0.000 1.038 132 T CA 0.776 62.675 62.100 -0.335 0.000 1.141 132 T CB -0.005 68.566 68.868 -0.494 0.000 0.869 132 T HN 0.243 nan 8.240 nan 0.000 0.439 133 H N -1.273 117.695 119.070 -0.171 0.000 2.705 133 H HA 0.346 4.901 4.556 -0.001 0.000 0.269 133 H C 0.884 175.940 175.328 -0.453 0.000 0.998 133 H CA 0.247 56.104 56.048 -0.319 0.000 1.193 133 H CB 0.461 29.933 29.762 -0.485 0.000 1.485 133 H HN 0.368 nan 8.280 nan 0.000 0.521 134 F N -0.440 119.454 119.950 -0.094 0.000 2.421 134 F HA 0.119 4.646 4.527 0.000 0.000 0.270 134 F C 2.225 178.020 175.800 -0.008 0.000 0.894 134 F CA -0.121 57.862 58.000 -0.027 0.000 1.128 134 F CB -0.042 38.944 39.000 -0.023 0.000 1.011 134 F HN -0.143 nan 8.300 nan 0.000 0.788 135 L N 0.507 121.829 121.223 0.166 0.000 2.021 135 L HA -0.280 4.059 4.340 -0.000 0.000 0.215 135 L C 1.898 178.786 176.870 0.029 0.000 1.074 135 L CA 2.129 57.010 54.840 0.069 0.000 0.760 135 L CB -0.568 41.486 42.059 -0.008 0.000 0.889 135 L HN 0.204 nan 8.230 nan 0.000 0.433 136 D N -0.767 119.633 120.400 -0.001 0.000 2.234 136 D HA -0.136 4.504 4.640 -0.000 0.000 0.205 136 D C 2.099 178.390 176.300 -0.015 0.000 0.962 136 D CA 0.564 54.554 54.000 -0.017 0.000 0.855 136 D CB 0.205 40.984 40.800 -0.035 0.000 0.951 136 D HN 0.180 nan 8.370 nan 0.000 0.500 137 E N 0.541 120.730 120.200 -0.018 0.000 2.072 137 E HA -0.137 4.212 4.350 -0.000 0.000 0.191 137 E C 1.931 178.532 176.600 0.002 0.000 0.985 137 E CA 0.734 57.117 56.400 -0.029 0.000 0.801 137 E CB -0.090 29.566 29.700 -0.073 0.000 0.750 137 E HN 0.455 nan 8.360 nan 0.000 0.452 138 E N 0.617 120.843 120.200 0.043 0.000 2.072 138 E HA -0.081 4.268 4.350 -0.000 0.000 0.191 138 E C 2.366 178.986 176.600 0.034 0.000 0.985 138 E CA 0.432 56.867 56.400 0.058 0.000 0.801 138 E CB -0.232 29.530 29.700 0.104 0.000 0.750 138 E HN 0.058 nan 8.360 nan 0.000 0.452 139 V N 1.791 121.719 119.914 0.023 0.000 2.407 139 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 139 V C 2.298 178.391 176.094 -0.002 0.000 1.055 139 V CA 1.657 63.963 62.300 0.009 0.000 1.049 139 V CB -0.300 31.523 31.823 0.001 0.000 0.662 139 V HN 0.215 nan 8.190 nan 0.000 0.455 140 K N -0.711 119.684 120.400 -0.008 0.000 2.057 140 K HA -0.137 4.182 4.320 -0.000 0.000 0.206 140 K C 2.074 178.662 176.600 -0.020 0.000 1.050 140 K CA 1.197 57.473 56.287 -0.019 0.000 0.935 140 K CB -0.293 32.193 32.500 -0.024 0.000 0.715 140 K HN 0.263 nan 8.250 nan 0.000 0.439 141 L N 1.599 122.816 121.223 -0.010 0.000 2.056 141 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 141 L C 1.935 178.811 176.870 0.010 0.000 1.078 141 L CA 1.420 56.258 54.840 -0.003 0.000 0.749 141 L CB -0.217 41.842 42.059 -0.000 0.000 0.901 141 L HN 0.111 nan 8.230 nan 0.000 0.433 142 I N -0.483 120.097 120.570 0.017 0.000 2.226 142 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 142 I C 2.436 178.553 176.117 -0.001 0.000 1.100 142 I CA 1.337 62.651 61.300 0.024 0.000 1.374 142 I CB -0.355 37.661 38.000 0.027 0.000 1.057 142 I HN 0.240 nan 8.210 nan 0.000 0.413 143 K N 1.710 122.099 120.400 -0.017 0.000 2.097 143 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 143 K C 2.003 178.556 176.600 -0.078 0.000 1.049 143 K CA 1.615 57.880 56.287 -0.037 0.000 0.933 143 K CB -0.231 32.249 32.500 -0.034 0.000 0.717 143 K HN 0.116 nan 8.250 nan 0.000 0.442 144 K N -0.320 120.021 120.400 -0.098 0.000 2.097 144 K HA -0.036 4.283 4.320 -0.000 0.000 0.205 144 K C 1.959 178.355 176.600 -0.340 0.000 1.050 144 K CA 1.510 57.666 56.287 -0.217 0.000 0.938 144 K CB -0.045 32.369 32.500 -0.144 0.000 0.718 144 K HN 0.179 nan 8.250 nan 0.000 0.442 145 M N -0.584 118.948 119.600 -0.112 0.000 2.319 145 M HA -0.019 4.460 4.480 -0.000 0.000 0.265 145 M C 2.083 178.381 176.300 -0.004 0.000 1.068 145 M CA 1.294 56.590 55.300 -0.007 0.000 1.118 145 M CB 0.016 32.689 32.600 0.123 0.000 1.395 145 M HN 0.298 nan 8.290 nan 0.000 0.435 146 G N 0.155 108.938 108.800 -0.028 0.000 2.403 146 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 146 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 146 G C 1.040 175.926 174.900 -0.023 0.000 1.154 146 G CA 0.742 45.836 45.100 -0.011 0.000 0.784 146 G HN 0.299 nan 8.290 nan 0.000 0.538 147 D N 0.160 120.513 120.400 -0.078 0.000 2.097 147 D HA -0.062 4.578 4.640 -0.000 0.000 0.197 147 D C 2.263 178.568 176.300 0.009 0.000 0.984 147 D CA 0.772 54.733 54.000 -0.066 0.000 0.826 147 D CB -0.334 40.387 40.800 -0.132 0.000 0.973 147 D HN 0.214 nan 8.370 nan 0.000 0.460 148 H N 0.529 119.566 119.070 -0.055 0.000 2.319 148 H HA -0.047 4.509 4.556 -0.001 0.000 0.299 148 H C 2.433 177.732 175.328 -0.048 0.000 1.092 148 H CA 0.601 56.592 56.048 -0.095 0.000 1.302 148 H CB -0.728 28.924 29.762 -0.185 0.000 1.373 148 H HN 0.147 nan 8.280 nan 0.000 0.497 149 L N -0.130 121.162 121.223 0.115 0.000 2.012 149 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 149 L C 2.452 179.374 176.870 0.087 0.000 1.073 149 L CA 1.744 56.640 54.840 0.093 0.000 0.748 149 L CB -0.590 41.516 42.059 0.078 0.000 0.891 149 L HN 0.276 nan 8.230 nan 0.000 0.431 150 T N -0.656 113.932 114.554 0.056 0.000 2.833 150 T HA -0.140 4.209 4.350 -0.000 0.000 0.269 150 T C 1.679 176.424 174.700 0.075 0.000 1.054 150 T CA 1.189 63.316 62.100 0.045 0.000 1.135 150 T CB -0.194 68.682 68.868 0.013 0.000 0.869 150 T HN 0.330 nan 8.240 nan 0.000 0.466 151 N N 0.924 119.663 118.700 0.066 0.000 2.300 151 N HA 0.112 4.851 4.740 -0.000 0.000 0.179 151 N C 1.808 177.346 175.510 0.046 0.000 1.016 151 N CA 0.629 53.710 53.050 0.051 0.000 0.876 151 N CB -0.127 38.384 38.487 0.039 0.000 0.979 151 N HN 0.366 nan 8.380 nan 0.000 0.432 152 L N 0.107 121.362 121.223 0.054 0.000 2.217 152 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 152 L C 2.385 179.297 176.870 0.070 0.000 1.107 152 L CA 0.801 55.665 54.840 0.041 0.000 0.783 152 L CB -0.452 41.630 42.059 0.039 0.000 0.919 152 L HN 0.286 nan 8.230 nan 0.000 0.442 153 H N 1.008 120.088 119.070 0.017 0.000 2.436 153 H HA -0.099 4.457 4.556 -0.001 0.000 0.294 153 H C 2.336 177.673 175.328 0.013 0.000 1.048 153 H CA 1.189 57.249 56.048 0.020 0.000 1.353 153 H CB 0.303 30.079 29.762 0.024 0.000 1.414 153 H HN 0.256 nan 8.280 nan 0.000 0.536 154 R N 0.775 121.362 120.500 0.146 0.000 2.092 154 R HA -0.023 4.317 4.340 -0.000 0.000 0.231 154 R C 1.484 177.794 176.300 0.017 0.000 1.119 154 R CA 0.738 56.890 56.100 0.087 0.000 0.970 154 R CB -0.280 30.064 30.300 0.072 0.000 0.864 154 R HN 0.267 nan 8.270 nan 0.000 0.440 155 L N 1.291 122.514 121.223 0.001 0.000 2.747 155 L HA 0.094 4.434 4.340 -0.000 0.000 0.248 155 L C 1.600 178.448 176.870 -0.037 0.000 1.191 155 L CA 0.165 54.995 54.840 -0.017 0.000 1.003 155 L CB -0.023 42.026 42.059 -0.017 0.000 1.235 155 L HN 0.458 nan 8.230 nan 0.000 0.426 156 G N -0.497 108.265 108.800 -0.063 0.000 2.508 156 G HA2 0.189 4.148 3.960 -0.000 0.000 0.212 156 G HA3 0.189 4.148 3.960 -0.000 0.000 0.212 156 G C 0.923 175.791 174.900 -0.054 0.000 1.206 156 G CA 0.731 45.779 45.100 -0.086 0.000 0.822 156 G HN 0.446 nan 8.290 nan 0.000 0.550 157 G N 0.302 109.076 108.800 -0.044 0.000 3.306 157 G HA2 0.438 4.398 3.960 -0.000 0.000 0.202 157 G HA3 0.438 4.398 3.960 -0.000 0.000 0.202 157 G C -0.517 174.377 174.900 -0.011 0.000 1.673 157 G CA 0.554 45.640 45.100 -0.024 0.000 0.776 157 G HN 0.170 nan 8.290 nan 0.000 0.740 158 P HA -0.135 nan 4.420 nan 0.000 0.217 158 P C 0.576 177.878 177.300 0.004 0.000 1.158 158 P CA 1.286 64.388 63.100 0.002 0.000 0.887 158 P CB -0.018 31.686 31.700 0.007 0.000 0.792 159 E N -0.196 120.010 120.200 0.009 0.000 2.379 159 E HA 0.209 4.559 4.350 -0.000 0.000 0.209 159 E C 1.462 178.065 176.600 0.005 0.000 1.284 159 E CA 0.045 56.451 56.400 0.011 0.000 1.333 159 E CB -0.744 28.969 29.700 0.023 0.000 1.307 159 E HN 0.258 nan 8.360 nan 0.000 0.441 160 A N 0.769 123.589 122.820 -0.001 0.000 2.277 160 A HA 0.033 4.353 4.320 -0.000 0.000 0.208 160 A C 1.345 178.925 177.584 -0.006 0.000 1.202 160 A CA 0.605 52.639 52.037 -0.006 0.000 0.762 160 A CB -0.141 18.854 19.000 -0.008 0.000 0.770 160 A HN 0.285 nan 8.150 nan 0.000 0.487 161 G N -0.309 108.489 108.800 -0.003 0.000 2.404 161 G HA2 0.481 4.441 3.960 -0.000 0.000 0.316 161 G HA3 0.481 4.441 3.960 -0.000 0.000 0.316 161 G C 0.462 175.360 174.900 -0.004 0.000 1.074 161 G CA -0.503 44.594 45.100 -0.004 0.000 0.989 161 G HN 0.236 nan 8.290 nan 0.000 0.430 162 L N 2.754 123.973 121.223 -0.008 0.000 1.958 162 L HA 0.284 4.623 4.340 -0.000 0.000 0.215 162 L C 2.041 178.907 176.870 -0.007 0.000 1.146 162 L CA 0.332 55.167 54.840 -0.008 0.000 1.182 162 L CB -0.218 41.832 42.059 -0.016 0.000 1.060 162 L HN 0.494 nan 8.230 nan 0.000 0.623 163 G N 1.255 110.049 108.800 -0.010 0.000 2.605 163 G HA2 0.148 4.108 3.960 -0.000 0.000 0.301 163 G HA3 0.148 4.108 3.960 -0.000 0.000 0.301 163 G C -0.022 174.873 174.900 -0.008 0.000 0.881 163 G CA -0.338 44.756 45.100 -0.009 0.000 1.553 163 G HN 0.241 nan 8.290 nan 0.000 0.483 164 E N 0.000 120.196 120.200 -0.006 0.000 2.725 164 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 164 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 164 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440