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 1l8i_1_B DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALICHLATMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.704 174.700 0.006 0.000 1.109 12 T CA 0.000 62.103 62.100 0.006 0.000 1.349 12 T CB 0.000 68.871 68.868 0.005 0.000 0.612 13 N N 0.974 119.679 118.700 0.009 0.000 2.405 13 N HA 0.623 5.357 4.740 -0.010 0.000 0.299 13 N C -0.418 175.102 175.510 0.015 0.000 1.075 13 N CA -0.793 52.264 53.050 0.012 0.000 0.884 13 N CB 1.277 39.772 38.487 0.014 0.000 1.194 13 N HN 0.242 nan 8.380 nan 0.000 0.491 14 L N 2.414 123.647 121.223 0.017 0.000 2.506 14 L HA 0.043 4.377 4.340 -0.010 0.000 0.281 14 L C 0.396 177.287 176.870 0.035 0.000 1.228 14 L CA -0.127 54.724 54.840 0.020 0.000 0.850 14 L CB 0.179 42.250 42.059 0.020 0.000 1.110 14 L HN 0.446 nan 8.230 nan 0.000 0.496 15 L N 2.155 123.396 121.223 0.030 0.000 2.387 15 L HA 0.282 4.616 4.340 -0.010 0.000 0.266 15 L C -0.244 176.673 176.870 0.079 0.000 1.059 15 L CA -0.254 54.617 54.840 0.052 0.000 0.801 15 L CB 1.177 43.253 42.059 0.029 0.000 1.223 15 L HN 0.436 nan 8.230 nan 0.000 0.456 16 Y N 0.890 121.187 120.300 -0.004 0.000 2.359 16 Y HA 0.303 4.850 4.550 -0.005 0.000 0.330 16 Y C 0.080 175.977 175.900 -0.005 0.000 1.143 16 Y CA 0.487 58.584 58.100 -0.004 0.000 1.318 16 Y CB 0.897 39.355 38.460 -0.004 0.000 1.234 16 Y HN 0.593 nan 8.280 nan 0.000 0.522 17 T N 6.162 120.149 114.554 -0.945 0.000 3.097 17 T HA 0.262 4.606 4.350 -0.010 0.000 0.332 17 T C 0.180 174.428 174.700 -0.752 0.000 1.269 17 T CA -0.807 60.832 62.100 -0.767 0.000 1.076 17 T CB 1.012 69.690 68.868 -0.317 0.000 1.209 17 T HN 0.859 nan 8.240 nan 0.000 0.474 18 R N 2.175 122.340 120.500 -0.558 0.000 2.377 18 R HA 0.018 4.351 4.340 -0.010 0.000 0.207 18 R C 0.909 177.121 176.300 -0.147 0.000 1.075 18 R CA 0.130 56.077 56.100 -0.256 0.000 1.035 18 R CB -0.104 30.125 30.300 -0.120 0.000 0.857 18 R HN 0.414 nan 8.270 nan 0.000 0.475 19 N N 2.871 121.471 118.700 -0.167 0.000 2.427 19 N HA -0.080 4.653 4.740 -0.010 0.000 0.269 19 N C -0.717 174.751 175.510 -0.071 0.000 1.235 19 N CA 0.249 53.239 53.050 -0.099 0.000 0.934 19 N CB 0.637 39.065 38.487 -0.098 0.000 1.121 19 N HN 0.132 nan 8.380 nan 0.000 0.480 20 D N 3.206 123.581 120.400 -0.041 0.000 2.845 20 D HA 0.053 4.687 4.640 -0.010 0.000 0.235 20 D C -0.388 175.902 176.300 -0.016 0.000 1.158 20 D CA -0.327 53.662 54.000 -0.020 0.000 0.990 20 D CB -0.192 40.605 40.800 -0.006 0.000 1.094 20 D HN -0.041 nan 8.370 nan 0.000 0.486 21 V N 1.519 121.420 119.914 -0.021 0.000 2.394 21 V HA 0.222 4.336 4.120 -0.010 0.000 0.282 21 V C 0.613 176.702 176.094 -0.009 0.000 1.031 21 V CA -1.040 61.251 62.300 -0.017 0.000 0.881 21 V CB 1.384 33.193 31.823 -0.023 0.000 0.982 21 V HN 0.567 nan 8.190 nan 0.000 0.451 22 S N 2.252 117.948 115.700 -0.005 0.000 2.702 22 S HA -0.083 4.381 4.470 -0.010 0.000 0.314 22 S C 0.701 175.301 174.600 -0.000 0.000 1.244 22 S CA -0.078 58.122 58.200 -0.001 0.000 1.058 22 S CB -0.041 63.158 63.200 -0.001 0.000 0.783 22 S HN 0.795 nan 8.310 nan 0.000 0.503 23 D N 2.423 122.826 120.400 0.006 0.000 2.322 23 D HA -0.119 4.515 4.640 -0.010 0.000 0.210 23 D C 1.826 178.127 176.300 0.003 0.000 0.983 23 D CA 1.523 55.528 54.000 0.007 0.000 0.902 23 D CB -0.146 40.663 40.800 0.014 0.000 0.905 23 D HN 0.615 nan 8.370 nan 0.000 0.483 24 S N -0.016 115.684 115.700 0.001 0.000 2.336 24 S HA -0.165 4.299 4.470 -0.010 0.000 0.216 24 S C 1.928 176.526 174.600 -0.005 0.000 1.032 24 S CA 0.946 59.145 58.200 -0.001 0.000 0.973 24 S CB -0.100 63.099 63.200 -0.001 0.000 0.888 24 S HN 0.089 nan 8.310 nan 0.000 0.455 25 E N 0.998 121.194 120.200 -0.006 0.000 2.153 25 E HA -0.064 4.280 4.350 -0.010 0.000 0.194 25 E C 2.004 178.597 176.600 -0.013 0.000 0.988 25 E CA 1.252 57.646 56.400 -0.010 0.000 0.811 25 E CB -0.067 29.627 29.700 -0.011 0.000 0.746 25 E HN 0.538 nan 8.360 nan 0.000 0.466 26 K N 0.258 120.651 120.400 -0.012 0.000 1.965 26 K HA -0.132 4.182 4.320 -0.010 0.000 0.214 26 K C 2.194 178.787 176.600 -0.013 0.000 1.046 26 K CA 1.629 57.907 56.287 -0.015 0.000 0.944 26 K CB -0.195 32.297 32.500 -0.013 0.000 0.726 26 K HN -0.018 nan 8.250 nan 0.000 0.441 27 K N 0.591 120.986 120.400 -0.008 0.000 2.089 27 K HA -0.222 4.092 4.320 -0.010 0.000 0.210 27 K C 2.234 178.829 176.600 -0.008 0.000 1.048 27 K CA 1.575 57.858 56.287 -0.006 0.000 0.926 27 K CB -0.270 32.228 32.500 -0.002 0.000 0.714 27 K HN 0.215 nan 8.250 nan 0.000 0.448 28 A N 0.785 123.600 122.820 -0.009 0.000 1.858 28 A HA -0.171 4.143 4.320 -0.010 0.000 0.216 28 A C 2.298 179.874 177.584 -0.014 0.000 1.190 28 A CA 2.161 54.192 52.037 -0.010 0.000 0.617 28 A CB -1.003 17.991 19.000 -0.010 0.000 0.827 28 A HN 0.273 nan 8.150 nan 0.000 0.443 29 T N -0.285 114.258 114.554 -0.018 0.000 2.737 29 T HA -0.106 4.238 4.350 -0.010 0.000 0.265 29 T C 1.858 176.543 174.700 -0.026 0.000 1.038 29 T CA 1.529 63.615 62.100 -0.023 0.000 1.144 29 T CB -0.449 68.403 68.868 -0.026 0.000 0.866 29 T HN 0.131 nan 8.240 nan 0.000 0.434 30 V N 1.682 121.583 119.914 -0.023 0.000 2.568 30 V HA -0.140 3.974 4.120 -0.010 0.000 0.253 30 V C 2.636 178.719 176.094 -0.020 0.000 1.072 30 V CA 1.537 63.824 62.300 -0.023 0.000 1.084 30 V CB -0.488 31.325 31.823 -0.018 0.000 0.676 30 V HN 0.444 nan 8.190 nan 0.000 0.469 31 E N -0.013 120.178 120.200 -0.016 0.000 2.076 31 E HA -0.136 4.207 4.350 -0.010 0.000 0.190 31 E C 2.121 178.713 176.600 -0.014 0.000 0.979 31 E CA 0.843 57.236 56.400 -0.012 0.000 0.807 31 E CB -0.110 29.586 29.700 -0.008 0.000 0.761 31 E HN 0.468 nan 8.360 nan 0.000 0.454 32 L N 1.085 122.297 121.223 -0.018 0.000 2.046 32 L HA -0.134 4.200 4.340 -0.010 0.000 0.208 32 L C 2.274 179.125 176.870 -0.032 0.000 1.077 32 L CA 1.447 56.274 54.840 -0.021 0.000 0.747 32 L CB -0.668 41.377 42.059 -0.024 0.000 0.896 32 L HN 0.113 nan 8.230 nan 0.000 0.432 33 L N -0.699 120.499 121.223 -0.042 0.000 1.988 33 L HA -0.188 4.146 4.340 -0.010 0.000 0.207 33 L C 2.403 179.240 176.870 -0.056 0.000 1.071 33 L CA 1.308 56.110 54.840 -0.064 0.000 0.744 33 L CB -0.865 41.155 42.059 -0.065 0.000 0.893 33 L HN 0.318 nan 8.230 nan 0.000 0.433 34 N N 0.208 118.886 118.700 -0.036 0.000 2.132 34 N HA -0.252 4.482 4.740 -0.010 0.000 0.191 34 N C 1.905 177.409 175.510 -0.010 0.000 1.015 34 N CA 1.353 54.389 53.050 -0.022 0.000 0.864 34 N CB -0.267 38.213 38.487 -0.012 0.000 1.006 34 N HN 0.260 nan 8.380 nan 0.000 0.430 35 R N 0.718 121.214 120.500 -0.007 0.000 2.083 35 R HA -0.092 4.242 4.340 -0.010 0.000 0.237 35 R C 1.976 178.294 176.300 0.030 0.000 1.137 35 R CA 1.264 57.370 56.100 0.011 0.000 0.951 35 R CB 0.103 30.407 30.300 0.008 0.000 0.851 35 R HN 0.237 nan 8.270 nan 0.000 0.434 36 Q N -0.195 119.611 119.800 0.011 0.000 2.079 36 Q HA -0.093 4.241 4.340 -0.010 0.000 0.200 36 Q C 2.266 178.298 176.000 0.054 0.000 0.974 36 Q CA 1.260 57.088 55.803 0.042 0.000 0.840 36 Q CB -0.287 28.386 28.738 -0.109 0.000 0.898 36 Q HN 0.240 nan 8.270 nan 0.000 0.430 37 V N 1.662 121.551 119.914 -0.042 0.000 2.282 37 V HA -0.284 3.830 4.120 -0.010 0.000 0.249 37 V C 2.370 178.509 176.094 0.076 0.000 1.057 37 V CA 1.676 63.965 62.300 -0.017 0.000 1.032 37 V CB -0.636 31.167 31.823 -0.032 0.000 0.645 37 V HN 0.267 nan 8.190 nan 0.000 0.447 38 I N -0.603 120.004 120.570 0.063 0.000 2.142 38 I HA -0.339 3.825 4.170 -0.010 0.000 0.240 38 I C 2.669 178.840 176.117 0.091 0.000 1.078 38 I CA 2.076 63.414 61.300 0.064 0.000 1.343 38 I CB -0.519 37.507 38.000 0.043 0.000 1.046 38 I HN 0.358 nan 8.210 nan 0.000 0.405 39 Q N 0.543 120.414 119.800 0.118 0.000 2.077 39 Q HA -0.251 4.083 4.340 -0.010 0.000 0.206 39 Q C 2.247 178.302 176.000 0.091 0.000 0.989 39 Q CA 2.207 58.071 55.803 0.102 0.000 0.853 39 Q CB -0.095 28.726 28.738 0.139 0.000 0.907 39 Q HN 0.338 nan 8.270 nan 0.000 0.418 40 F N 0.258 120.174 119.950 -0.057 0.000 2.084 40 F HA -0.148 4.375 4.527 -0.007 0.000 0.296 40 F C 2.157 177.929 175.800 -0.046 0.000 1.111 40 F CA 1.015 58.979 58.000 -0.060 0.000 1.224 40 F CB -0.462 38.519 39.000 -0.032 0.000 0.991 40 F HN 0.085 nan 8.300 nan 0.000 0.471 41 I N -0.048 120.628 120.570 0.177 0.000 2.236 41 I HA -0.348 3.816 4.170 -0.010 0.000 0.249 41 I C 2.139 178.277 176.117 0.035 0.000 1.102 41 I CA 1.875 63.227 61.300 0.087 0.000 1.365 41 I CB -0.444 37.595 38.000 0.066 0.000 1.051 41 I HN 0.138 nan 8.210 nan 0.000 0.420 42 D N 0.768 121.181 120.400 0.021 0.000 2.123 42 D HA -0.137 4.497 4.640 -0.010 0.000 0.200 42 D C 2.265 178.528 176.300 -0.061 0.000 0.976 42 D CA 0.863 54.858 54.000 -0.008 0.000 0.831 42 D CB -0.032 40.769 40.800 0.002 0.000 0.974 42 D HN 0.193 nan 8.370 nan 0.000 0.469 43 L N 0.430 121.578 121.223 -0.125 0.000 2.079 43 L HA -0.203 4.131 4.340 -0.010 0.000 0.210 43 L C 2.303 179.063 176.870 -0.182 0.000 1.081 43 L CA 1.843 56.536 54.840 -0.244 0.000 0.752 43 L CB -0.520 41.245 42.059 -0.490 0.000 0.896 43 L HN 0.208 nan 8.230 nan 0.000 0.433 44 S N -0.338 115.296 115.700 -0.110 0.000 2.355 44 S HA -0.194 4.270 4.470 -0.010 0.000 0.222 44 S C 1.954 176.490 174.600 -0.107 0.000 1.031 44 S CA 0.899 59.056 58.200 -0.072 0.000 0.993 44 S CB -0.795 62.396 63.200 -0.014 0.000 0.859 44 S HN 0.429 nan 8.310 nan 0.000 0.453 45 L N 0.924 122.099 121.223 -0.079 0.000 2.042 45 L HA -0.078 4.256 4.340 -0.010 0.000 0.210 45 L C 2.656 179.440 176.870 -0.144 0.000 1.076 45 L CA 1.440 56.231 54.840 -0.082 0.000 0.749 45 L CB -0.688 41.362 42.059 -0.015 0.000 0.893 45 L HN 0.328 nan 8.230 nan 0.000 0.432 46 I N -0.735 119.746 120.570 -0.148 0.000 2.226 46 I HA -0.266 3.898 4.170 -0.010 0.000 0.245 46 I C 2.499 178.420 176.117 -0.327 0.000 1.100 46 I CA 1.469 62.617 61.300 -0.253 0.000 1.374 46 I CB -0.542 37.351 38.000 -0.178 0.000 1.057 46 I HN 0.255 nan 8.210 nan 0.000 0.413 47 T N 0.565 115.006 114.554 -0.188 0.000 2.720 47 T HA -0.171 4.173 4.350 -0.010 0.000 0.268 47 T C 1.978 176.488 174.700 -0.317 0.000 1.037 47 T CA 1.138 63.154 62.100 -0.139 0.000 1.144 47 T CB -0.109 68.760 68.868 0.001 0.000 0.864 47 T HN 0.141 nan 8.240 nan 0.000 0.444 48 K N 0.820 120.944 120.400 -0.461 0.000 2.211 48 K HA 0.048 4.362 4.320 -0.010 0.000 0.203 48 K C 2.495 178.604 176.600 -0.819 0.000 1.050 48 K CA 0.684 56.454 56.287 -0.860 0.000 0.945 48 K CB -0.246 31.572 32.500 -1.137 0.000 0.732 48 K HN 0.291 nan 8.250 nan 0.000 0.451 49 Q N 0.377 119.923 119.800 -0.424 0.000 1.993 49 Q HA -0.091 4.243 4.340 -0.010 0.000 0.202 49 Q C 2.054 177.966 176.000 -0.147 0.000 0.984 49 Q CA 1.798 57.525 55.803 -0.126 0.000 0.837 49 Q CB -0.313 28.316 28.738 -0.180 0.000 0.902 49 Q HN 0.257 nan 8.270 nan 0.000 0.423 50 A N 0.061 122.676 122.820 -0.342 0.000 1.865 50 A HA -0.268 4.045 4.320 -0.010 0.000 0.217 50 A C 1.951 179.341 177.584 -0.324 0.000 1.191 50 A CA 2.157 53.964 52.037 -0.384 0.000 0.623 50 A CB -1.177 17.711 19.000 -0.186 0.000 0.826 50 A HN 0.623 nan 8.150 nan 0.000 0.444 51 H N -1.567 117.299 119.070 -0.340 0.000 2.267 51 H HA -0.256 4.295 4.556 -0.009 0.000 0.291 51 H C 1.871 177.198 175.328 -0.002 0.000 1.094 51 H CA 2.767 58.629 56.048 -0.310 0.000 1.227 51 H CB -0.325 29.085 29.762 -0.587 0.000 1.351 51 H HN 0.626 nan 8.280 nan 0.000 0.483 52 W N 0.595 121.826 121.300 -0.115 0.000 2.381 52 W HA -0.012 4.643 4.660 -0.009 0.000 0.301 52 W C 1.370 177.833 176.519 -0.093 0.000 1.205 52 W CA 0.829 58.122 57.345 -0.087 0.000 1.285 52 W CB -0.685 28.782 29.460 0.012 0.000 1.133 52 W HN 0.359 nan 8.180 nan 0.000 0.521 53 N N 0.461 119.221 118.700 0.101 0.000 2.313 53 N HA 0.050 4.784 4.740 -0.010 0.000 0.207 53 N C 0.414 175.791 175.510 -0.221 0.000 1.141 53 N CA 0.249 53.245 53.050 -0.090 0.000 0.830 53 N CB -0.132 38.368 38.487 0.022 0.000 1.008 53 N HN 0.231 nan 8.380 nan 0.000 0.481 54 M N -0.475 119.054 119.600 -0.118 0.000 2.444 54 M HA 0.535 5.009 4.480 -0.010 0.000 0.319 54 M C -0.406 175.885 176.300 -0.014 0.000 1.183 54 M CA -0.344 54.975 55.300 0.032 0.000 1.032 54 M CB 1.613 34.284 32.600 0.119 0.000 1.569 54 M HN -0.245 nan 8.290 nan 0.000 0.468 55 R N 0.289 120.801 120.500 0.020 0.000 2.680 55 R HA 0.833 5.167 4.340 -0.010 0.000 0.269 55 R C -0.750 175.559 176.300 0.016 0.000 1.026 55 R CA -0.248 55.769 56.100 -0.139 0.000 0.889 55 R CB 2.365 32.589 30.300 -0.127 0.000 1.241 55 R HN 1.191 nan 8.270 nan 0.000 0.463 56 G N 0.441 109.233 108.800 -0.013 0.000 2.373 56 G HA2 0.241 4.194 3.960 -0.010 0.000 0.634 56 G HA3 0.241 4.194 3.960 -0.010 0.000 0.634 56 G C -1.107 173.844 174.900 0.086 0.000 1.267 56 G CA -0.593 44.533 45.100 0.044 0.000 1.008 56 G HN 0.770 nan 8.290 nan 0.000 0.497 57 A N -0.354 122.505 122.820 0.065 0.000 2.561 57 A HA 0.500 4.814 4.320 -0.010 0.000 0.234 57 A C 1.385 179.012 177.584 0.073 0.000 1.055 57 A CA 1.689 53.761 52.037 0.058 0.000 0.756 57 A CB -0.447 18.573 19.000 0.034 0.000 0.986 57 A HN 2.349 nan 8.150 nan 0.000 0.505 58 N N 0.195 118.928 118.700 0.054 0.000 2.708 58 N HA -0.251 4.483 4.740 -0.010 0.000 0.251 58 N C 0.520 176.049 175.510 0.032 0.000 1.123 58 N CA 0.844 53.905 53.050 0.018 0.000 0.739 58 N CB -1.114 37.364 38.487 -0.014 0.000 1.113 58 N HN 0.796 nan 8.380 nan 0.000 0.561 59 F N 0.955 120.883 119.950 -0.037 0.000 2.011 59 F HA -0.243 4.278 4.527 -0.009 0.000 0.296 59 F C 2.215 177.990 175.800 -0.041 0.000 1.144 59 F CA 2.031 60.005 58.000 -0.043 0.000 1.185 59 F CB -0.540 38.419 39.000 -0.068 0.000 0.961 59 F HN 0.189 nan 8.300 nan 0.000 0.485 60 I N 1.390 121.617 120.570 -0.571 0.000 2.113 60 I HA -0.325 3.839 4.170 -0.010 0.000 0.242 60 I C 2.477 178.358 176.117 -0.393 0.000 1.064 60 I CA 1.936 62.839 61.300 -0.661 0.000 1.320 60 I CB -1.313 36.561 38.000 -0.211 0.000 1.028 60 I HN 0.350 nan 8.210 nan 0.000 0.406 61 A N -0.553 122.122 122.820 -0.241 0.000 1.883 61 A HA -0.191 4.122 4.320 -0.010 0.000 0.217 61 A C 2.392 179.831 177.584 -0.241 0.000 1.186 61 A CA 2.482 54.396 52.037 -0.206 0.000 0.624 61 A CB -1.343 17.556 19.000 -0.168 0.000 0.822 61 A HN 0.376 nan 8.150 nan 0.000 0.444 62 V N -0.252 119.521 119.914 -0.235 0.000 2.270 62 V HA -0.269 3.845 4.120 -0.010 0.000 0.245 62 V C 2.498 178.447 176.094 -0.241 0.000 1.043 62 V CA 2.082 64.249 62.300 -0.221 0.000 1.014 62 V CB -1.057 30.688 31.823 -0.129 0.000 0.645 62 V HN 0.813 nan 8.190 nan 0.000 0.447 63 H N 0.745 119.554 119.070 -0.434 0.000 2.289 63 H HA -0.241 4.310 4.556 -0.009 0.000 0.294 63 H C 2.325 177.542 175.328 -0.185 0.000 1.095 63 H CA 2.557 58.361 56.048 -0.407 0.000 1.256 63 H CB 0.090 29.291 29.762 -0.936 0.000 1.359 63 H HN 0.570 nan 8.280 nan 0.000 0.487 64 E N 0.165 120.256 120.200 -0.181 0.000 2.072 64 E HA -0.164 4.180 4.350 -0.010 0.000 0.191 64 E C 2.558 178.955 176.600 -0.339 0.000 0.985 64 E CA 0.822 57.099 56.400 -0.205 0.000 0.801 64 E CB -0.140 29.478 29.700 -0.136 0.000 0.750 64 E HN 0.480 nan 8.360 nan 0.000 0.452 65 M N 0.892 120.259 119.600 -0.388 0.000 2.106 65 M HA -0.215 4.259 4.480 -0.010 0.000 0.259 65 M C 1.775 177.506 176.300 -0.949 0.000 1.068 65 M CA 1.333 56.279 55.300 -0.590 0.000 1.100 65 M CB 0.060 32.333 32.600 -0.545 0.000 1.351 65 M HN 0.105 nan 8.290 nan 0.000 0.404 66 L N 0.449 121.245 121.223 -0.710 0.000 2.046 66 L HA -0.236 4.098 4.340 -0.010 0.000 0.208 66 L C 2.164 178.689 176.870 -0.575 0.000 1.077 66 L CA 1.830 56.288 54.840 -0.636 0.000 0.747 66 L CB -1.937 39.928 42.059 -0.323 0.000 0.896 66 L HN 0.363 nan 8.230 nan 0.000 0.432 67 D N -0.195 119.849 120.400 -0.592 0.000 2.104 67 D HA -0.159 4.475 4.640 -0.010 0.000 0.194 67 D C 2.104 178.185 176.300 -0.366 0.000 0.994 67 D CA 1.473 55.150 54.000 -0.538 0.000 0.830 67 D CB -0.082 40.424 40.800 -0.491 0.000 0.959 67 D HN 0.357 nan 8.370 nan 0.000 0.452 68 G N 0.361 108.916 108.800 -0.408 0.000 2.529 68 G HA2 -0.296 3.657 3.960 -0.010 0.000 0.219 68 G HA3 -0.296 3.657 3.960 -0.010 0.000 0.219 68 G C 1.468 176.267 174.900 -0.168 0.000 1.177 68 G CA 0.721 45.646 45.100 -0.291 0.000 0.773 68 G HN 0.176 nan 8.290 nan 0.000 0.573 69 F N 0.892 120.595 119.950 -0.411 0.000 2.095 69 F HA -0.028 4.492 4.527 -0.012 0.000 0.298 69 F C 2.661 178.395 175.800 -0.109 0.000 1.104 69 F CA 1.106 58.803 58.000 -0.505 0.000 1.232 69 F CB -1.143 37.542 39.000 -0.525 0.000 0.987 69 F HN 0.092 nan 8.300 nan 0.000 0.475 70 R N -0.030 120.504 120.500 0.057 0.000 2.103 70 R HA -0.188 4.146 4.340 -0.010 0.000 0.242 70 R C 2.094 178.418 176.300 0.041 0.000 1.142 70 R CA 2.130 58.236 56.100 0.010 0.000 0.960 70 R CB -0.548 29.666 30.300 -0.144 0.000 0.858 70 R HN 0.251 nan 8.270 nan 0.000 0.439 71 T N 0.328 114.891 114.554 0.015 0.000 2.708 71 T HA -0.109 4.234 4.350 -0.010 0.000 0.266 71 T C 1.762 176.515 174.700 0.088 0.000 1.037 71 T CA 1.467 63.583 62.100 0.027 0.000 1.146 71 T CB -0.283 68.583 68.868 -0.003 0.000 0.865 71 T HN 0.486 nan 8.240 nan 0.000 0.435 72 A N 1.129 124.060 122.820 0.184 0.000 1.902 72 A HA -0.013 4.301 4.320 -0.010 0.000 0.217 72 A C 2.195 179.957 177.584 0.296 0.000 1.181 72 A CA 1.145 53.327 52.037 0.240 0.000 0.623 72 A CB -0.822 18.498 19.000 0.534 0.000 0.818 72 A HN 0.333 nan 8.150 nan 0.000 0.443 73 L N 0.053 121.516 121.223 0.399 0.000 1.990 73 L HA -0.191 4.143 4.340 -0.010 0.000 0.213 73 L C 2.433 179.490 176.870 0.311 0.000 1.072 73 L CA 1.771 56.863 54.840 0.420 0.000 0.755 73 L CB -0.775 41.448 42.059 0.273 0.000 0.889 73 L HN 0.445 nan 8.230 nan 0.000 0.432 74 I N -1.819 118.852 120.570 0.169 0.000 2.286 74 I HA -0.381 3.783 4.170 -0.010 0.000 0.248 74 I C 2.795 178.943 176.117 0.051 0.000 1.115 74 I CA 1.178 62.536 61.300 0.097 0.000 1.392 74 I CB -0.558 37.472 38.000 0.050 0.000 1.065 74 I HN 0.457 nan 8.210 nan 0.000 0.418 75 C N 0.920 120.225 119.300 0.008 0.000 2.432 75 C HA -0.201 4.253 4.460 -0.010 0.000 0.277 75 C C 2.957 177.885 174.990 -0.104 0.000 1.249 75 C CA 1.155 60.121 59.018 -0.086 0.000 1.725 75 C CB -1.145 26.488 27.740 -0.177 0.000 2.028 75 C HN 0.470 nan 8.230 nan 0.000 0.477 76 H N 0.356 119.442 119.070 0.027 0.000 2.293 76 H HA -0.108 4.441 4.556 -0.011 0.000 0.300 76 H C 2.331 177.553 175.328 -0.176 0.000 1.082 76 H CA 1.965 57.975 56.048 -0.064 0.000 1.308 76 H CB -1.046 28.708 29.762 -0.013 0.000 1.375 76 H HN 0.577 nan 8.280 nan 0.000 0.495 77 L N 0.559 121.787 121.223 0.008 0.000 1.963 77 L HA -0.267 4.066 4.340 -0.010 0.000 0.220 77 L C 2.634 179.460 176.870 -0.074 0.000 1.076 77 L CA 2.021 56.810 54.840 -0.085 0.000 0.772 77 L CB -0.558 41.551 42.059 0.083 0.000 0.892 77 L HN 0.241 nan 8.230 nan 0.000 0.435 78 A N -1.048 121.755 122.820 -0.028 0.000 1.933 78 A HA -0.209 4.105 4.320 -0.010 0.000 0.218 78 A C 2.189 179.745 177.584 -0.047 0.000 1.175 78 A CA 2.278 54.296 52.037 -0.032 0.000 0.628 78 A CB -1.149 17.839 19.000 -0.020 0.000 0.814 78 A HN 0.606 nan 8.150 nan 0.000 0.444 79 T N 0.276 114.799 114.554 -0.052 0.000 2.720 79 T HA -0.192 4.152 4.350 -0.010 0.000 0.268 79 T C 1.934 176.595 174.700 -0.064 0.000 1.037 79 T CA 1.869 63.938 62.100 -0.050 0.000 1.144 79 T CB -0.343 68.502 68.868 -0.038 0.000 0.864 79 T HN 0.486 nan 8.240 nan 0.000 0.444 80 M N 0.899 120.440 119.600 -0.098 0.000 2.099 80 M HA -0.017 4.457 4.480 -0.010 0.000 0.262 80 M C 2.924 179.172 176.300 -0.088 0.000 1.067 80 M CA 1.595 56.823 55.300 -0.120 0.000 1.124 80 M CB -0.570 31.905 32.600 -0.209 0.000 1.353 80 M HN 0.300 nan 8.290 nan 0.000 0.410 81 A N 0.419 123.192 122.820 -0.078 0.000 1.940 81 A HA -0.199 4.115 4.320 -0.010 0.000 0.219 81 A C 1.938 179.496 177.584 -0.043 0.000 1.176 81 A CA 1.869 53.875 52.037 -0.053 0.000 0.631 81 A CB -0.759 18.217 19.000 -0.039 0.000 0.814 81 A HN 0.553 nan 8.150 nan 0.000 0.446 82 E N -1.102 119.073 120.200 -0.043 0.000 2.077 82 E HA -0.222 4.122 4.350 -0.010 0.000 0.193 82 E C 2.311 178.888 176.600 -0.039 0.000 0.989 82 E CA 1.226 57.604 56.400 -0.036 0.000 0.800 82 E CB -0.125 29.555 29.700 -0.034 0.000 0.746 82 E HN 0.467 nan 8.360 nan 0.000 0.452 83 R N 1.258 121.731 120.500 -0.045 0.000 2.081 83 R HA -0.097 4.237 4.340 -0.010 0.000 0.235 83 R C 1.977 178.252 176.300 -0.042 0.000 1.131 83 R CA 1.689 57.762 56.100 -0.044 0.000 0.960 83 R CB -0.758 29.512 30.300 -0.049 0.000 0.856 83 R HN 0.142 nan 8.270 nan 0.000 0.436 84 A N -0.217 122.577 122.820 -0.043 0.000 1.865 84 A HA -0.128 4.186 4.320 -0.010 0.000 0.217 84 A C 2.347 179.911 177.584 -0.032 0.000 1.191 84 A CA 1.969 53.984 52.037 -0.037 0.000 0.623 84 A CB -0.926 18.052 19.000 -0.036 0.000 0.826 84 A HN 0.181 nan 8.150 nan 0.000 0.444 85 V N 0.029 119.924 119.914 -0.031 0.000 2.490 85 V HA -0.324 3.790 4.120 -0.010 0.000 0.250 85 V C 2.589 178.663 176.094 -0.034 0.000 1.061 85 V CA 2.246 64.529 62.300 -0.028 0.000 1.064 85 V CB -0.976 30.832 31.823 -0.024 0.000 0.670 85 V HN 0.646 nan 8.190 nan 0.000 0.461 86 Q N -0.418 119.359 119.800 -0.038 0.000 2.170 86 Q HA -0.066 4.268 4.340 -0.010 0.000 0.203 86 Q C 1.828 177.797 176.000 -0.052 0.000 0.976 86 Q CA 1.153 56.929 55.803 -0.045 0.000 0.858 86 Q CB -0.127 28.585 28.738 -0.043 0.000 0.907 86 Q HN 0.542 nan 8.270 nan 0.000 0.433 87 L N -0.529 120.667 121.223 -0.044 0.000 2.645 87 L HA 0.175 4.509 4.340 -0.010 0.000 0.234 87 L C 0.892 177.739 176.870 -0.039 0.000 1.165 87 L CA 0.294 55.108 54.840 -0.043 0.000 0.944 87 L CB -0.129 41.909 42.059 -0.035 0.000 1.149 87 L HN 0.408 nan 8.230 nan 0.000 0.446 88 G N -0.374 108.402 108.800 -0.039 0.000 2.157 88 G HA2 -0.222 3.732 3.960 -0.010 0.000 0.248 88 G HA3 -0.222 3.732 3.960 -0.010 0.000 0.248 88 G C 0.536 175.427 174.900 -0.014 0.000 0.979 88 G CA -0.120 44.963 45.100 -0.027 0.000 0.650 88 G HN 0.522 nan 8.290 nan 0.000 0.529 89 G N -1.401 107.389 108.800 -0.017 0.000 2.525 89 G HA2 0.629 4.582 3.960 -0.010 0.000 0.287 89 G HA3 0.629 4.582 3.960 -0.010 0.000 0.287 89 G C -0.442 174.451 174.900 -0.010 0.000 1.350 89 G CA 0.046 45.139 45.100 -0.012 0.000 1.039 89 G HN 0.987 nan 8.290 nan 0.000 0.513 90 V N 0.686 120.595 119.914 -0.008 0.000 2.380 90 V HA 0.556 4.670 4.120 -0.010 0.000 0.286 90 V C 0.534 176.624 176.094 -0.008 0.000 1.015 90 V CA -0.826 61.470 62.300 -0.006 0.000 0.834 90 V CB 0.864 32.686 31.823 -0.001 0.000 1.009 90 V HN 1.051 nan 8.190 nan 0.000 0.428 91 A N 6.636 129.450 122.820 -0.010 0.000 2.492 91 A HA 0.586 4.900 4.320 -0.010 0.000 0.254 91 A C -0.313 177.268 177.584 -0.005 0.000 1.091 91 A CA 0.177 52.207 52.037 -0.012 0.000 0.768 91 A CB -0.042 18.949 19.000 -0.016 0.000 1.028 91 A HN 0.812 nan 8.150 nan 0.000 0.498 92 L N 3.110 124.331 121.223 -0.003 0.000 2.294 92 L HA 0.598 4.932 4.340 -0.010 0.000 0.283 92 L C 0.942 177.816 176.870 0.008 0.000 1.015 92 L CA -0.069 54.773 54.840 0.004 0.000 0.831 92 L CB 1.802 43.864 42.059 0.005 0.000 1.217 92 L HN 0.872 nan 8.230 nan 0.000 0.420 93 G N 0.696 109.503 108.800 0.011 0.000 4.908 93 G HA2 0.104 4.058 3.960 -0.010 0.000 0.267 93 G HA3 0.104 4.058 3.960 -0.010 0.000 0.267 93 G C 0.173 175.086 174.900 0.021 0.000 0.958 93 G CA -0.081 45.029 45.100 0.017 0.000 0.743 93 G HN 0.500 nan 8.290 nan 0.000 0.410 94 T N -2.967 111.599 114.554 0.019 0.000 2.910 94 T HA 0.357 4.701 4.350 -0.010 0.000 0.293 94 T C 1.490 176.205 174.700 0.025 0.000 1.015 94 T CA 0.548 62.660 62.100 0.021 0.000 1.094 94 T CB 2.003 70.882 68.868 0.018 0.000 0.968 94 T HN -0.037 nan 8.240 nan 0.000 0.521 95 T N 1.186 115.756 114.554 0.028 0.000 2.737 95 T HA -0.193 4.151 4.350 -0.010 0.000 0.269 95 T C 1.930 176.648 174.700 0.030 0.000 1.040 95 T CA 1.860 63.979 62.100 0.032 0.000 1.142 95 T CB -0.477 68.412 68.868 0.035 0.000 0.861 95 T HN 0.696 nan 8.240 nan 0.000 0.456 96 Q N 0.622 120.437 119.800 0.026 0.000 2.020 96 Q HA -0.053 4.281 4.340 -0.010 0.000 0.202 96 Q C 2.538 178.552 176.000 0.023 0.000 0.982 96 Q CA 1.386 57.203 55.803 0.024 0.000 0.838 96 Q CB -1.306 27.444 28.738 0.020 0.000 0.899 96 Q HN 0.505 nan 8.270 nan 0.000 0.423 97 V N 1.985 121.912 119.914 0.021 0.000 2.287 97 V HA -0.245 3.869 4.120 -0.010 0.000 0.248 97 V C 2.536 178.644 176.094 0.023 0.000 1.053 97 V CA 1.436 63.749 62.300 0.020 0.000 1.027 97 V CB -0.606 31.228 31.823 0.018 0.000 0.646 97 V HN 0.235 nan 8.190 nan 0.000 0.447 98 I N 0.892 121.478 120.570 0.027 0.000 2.099 98 I HA -0.254 3.910 4.170 -0.010 0.000 0.239 98 I C 2.487 178.622 176.117 0.031 0.000 1.066 98 I CA 2.213 63.531 61.300 0.030 0.000 1.324 98 I CB -1.765 36.255 38.000 0.033 0.000 1.037 98 I HN 0.441 nan 8.210 nan 0.000 0.401 99 N N 1.555 120.275 118.700 0.033 0.000 2.091 99 N HA -0.221 4.513 4.740 -0.010 0.000 0.193 99 N C 1.841 177.370 175.510 0.031 0.000 1.021 99 N CA 2.448 55.519 53.050 0.035 0.000 0.862 99 N CB -0.229 38.279 38.487 0.035 0.000 1.018 99 N HN 0.453 nan 8.380 nan 0.000 0.429 100 S N -1.916 113.800 115.700 0.027 0.000 2.527 100 S HA 0.145 4.609 4.470 -0.010 0.000 0.222 100 S C 1.214 175.827 174.600 0.022 0.000 0.985 100 S CA 0.300 58.514 58.200 0.023 0.000 0.921 100 S CB 0.158 63.370 63.200 0.020 0.000 0.772 100 S HN 0.245 nan 8.310 nan 0.000 0.529 101 K N 1.013 121.427 120.400 0.023 0.000 2.481 101 K HA 0.174 4.488 4.320 -0.010 0.000 0.210 101 K C 0.471 177.085 176.600 0.024 0.000 1.161 101 K CA 0.181 56.481 56.287 0.022 0.000 1.023 101 K CB 0.629 33.141 32.500 0.020 0.000 0.971 101 K HN 0.406 nan 8.250 nan 0.000 0.577 102 T N 3.962 118.531 114.554 0.026 0.000 2.902 102 T HA 0.083 4.427 4.350 -0.010 0.000 0.301 102 T C -1.598 173.116 174.700 0.023 0.000 1.012 102 T CA -0.852 61.264 62.100 0.026 0.000 1.151 102 T CB 0.751 69.637 68.868 0.029 0.000 0.946 102 T HN -0.006 nan 8.240 nan 0.000 0.542 103 P HA 0.238 nan 4.420 nan 0.000 0.257 103 P C -0.343 176.967 177.300 0.017 0.000 1.325 103 P CA -0.005 63.105 63.100 0.016 0.000 0.850 103 P CB 0.076 31.784 31.700 0.013 0.000 1.324 104 L N 0.612 121.848 121.223 0.021 0.000 2.280 104 L HA 0.345 4.679 4.340 -0.010 0.000 0.287 104 L C 0.762 177.664 176.870 0.052 0.000 1.023 104 L CA -0.911 53.948 54.840 0.032 0.000 0.819 104 L CB 1.411 43.483 42.059 0.023 0.000 1.212 104 L HN -0.232 nan 8.230 nan 0.000 0.420 105 K N 2.059 122.492 120.400 0.054 0.000 2.511 105 K HA -0.006 4.308 4.320 -0.010 0.000 0.280 105 K C 0.548 177.198 176.600 0.084 0.000 1.008 105 K CA 0.068 56.389 56.287 0.056 0.000 1.050 105 K CB 0.694 33.219 32.500 0.041 0.000 0.889 105 K HN 0.588 nan 8.250 nan 0.000 0.484 106 S N 2.953 118.701 115.700 0.080 0.000 2.643 106 S HA -0.178 4.286 4.470 -0.010 0.000 0.310 106 S C -0.496 174.192 174.600 0.147 0.000 1.253 106 S CA -0.007 58.259 58.200 0.111 0.000 1.047 106 S CB 0.060 63.310 63.200 0.084 0.000 0.767 106 S HN 0.373 nan 8.310 nan 0.000 0.498 107 Y N 6.497 126.838 120.300 0.069 0.000 2.304 107 Y HA 0.397 4.942 4.550 -0.009 0.000 0.328 107 Y C -1.682 174.276 175.900 0.096 0.000 1.123 107 Y CA -2.041 56.113 58.100 0.089 0.000 1.218 107 Y CB 0.777 39.304 38.460 0.112 0.000 1.207 107 Y HN 0.535 nan 8.280 nan 0.000 0.495 108 P HA -0.016 nan 4.420 nan 0.000 0.263 108 P C -0.160 177.204 177.300 0.106 0.000 1.195 108 P CA 0.496 63.536 63.100 -0.100 0.000 0.762 108 P CB 0.819 32.369 31.700 -0.250 0.000 0.799 109 L N 1.766 123.076 121.223 0.146 0.000 2.607 109 L HA 0.075 4.409 4.340 -0.010 0.000 0.228 109 L C 1.288 178.270 176.870 0.187 0.000 1.123 109 L CA 0.213 55.184 54.840 0.218 0.000 0.890 109 L CB -0.495 41.671 42.059 0.178 0.000 1.103 109 L HN 0.319 nan 8.230 nan 0.000 0.468 110 D N 0.999 121.463 120.400 0.106 0.000 2.379 110 D HA 0.012 4.646 4.640 -0.010 0.000 0.218 110 D C 1.084 177.399 176.300 0.025 0.000 1.006 110 D CA -0.122 53.901 54.000 0.039 0.000 0.893 110 D CB -0.128 40.663 40.800 -0.015 0.000 1.019 110 D HN 0.365 nan 8.370 nan 0.000 0.503 111 I N -1.351 119.243 120.570 0.040 0.000 2.836 111 I HA 0.189 4.353 4.170 -0.010 0.000 0.285 111 I C 0.348 176.633 176.117 0.280 0.000 1.174 111 I CA 0.139 61.434 61.300 -0.009 0.000 1.405 111 I CB 0.691 38.558 38.000 -0.222 0.000 1.385 111 I HN -0.206 nan 8.210 nan 0.000 0.594 112 H N 2.111 121.152 119.070 -0.048 0.000 3.329 112 H HA 0.226 4.776 4.556 -0.010 0.000 0.234 112 H C 0.111 175.540 175.328 0.168 0.000 0.957 112 H CA -0.215 55.917 56.048 0.141 0.000 1.066 112 H CB -0.215 29.606 29.762 0.099 0.000 1.435 112 H HN 0.730 nan 8.280 nan 0.000 0.513 113 N N 0.899 119.703 118.700 0.174 0.000 2.412 113 N HA -0.050 4.684 4.740 -0.010 0.000 0.254 113 N C 1.377 177.001 175.510 0.190 0.000 1.232 113 N CA 0.236 53.370 53.050 0.140 0.000 0.880 113 N CB 0.912 39.441 38.487 0.070 0.000 1.076 113 N HN -0.089 nan 8.380 nan 0.000 0.458 114 V N 2.486 122.519 119.914 0.198 0.000 2.324 114 V HA -0.261 3.853 4.120 -0.010 0.000 0.250 114 V C 2.124 178.316 176.094 0.163 0.000 1.060 114 V CA 1.646 64.074 62.300 0.215 0.000 1.042 114 V CB -0.548 31.375 31.823 0.166 0.000 0.650 114 V HN 0.750 nan 8.190 nan 0.000 0.450 115 Q N -0.865 118.997 119.800 0.104 0.000 2.291 115 Q HA -0.161 4.173 4.340 -0.010 0.000 0.205 115 Q C 1.877 177.917 176.000 0.067 0.000 0.970 115 Q CA 1.173 57.020 55.803 0.073 0.000 0.876 115 Q CB -0.283 28.484 28.738 0.048 0.000 0.935 115 Q HN 0.657 nan 8.270 nan 0.000 0.455 116 D N -0.445 119.987 120.400 0.054 0.000 2.084 116 D HA -0.106 4.528 4.640 -0.010 0.000 0.199 116 D C 1.844 178.155 176.300 0.017 0.000 0.981 116 D CA 0.892 54.884 54.000 -0.013 0.000 0.841 116 D CB -0.228 40.513 40.800 -0.097 0.000 0.997 116 D HN 0.296 nan 8.370 nan 0.000 0.454 117 H N 0.097 119.243 119.070 0.126 0.000 2.353 117 H HA -0.125 4.425 4.556 -0.010 0.000 0.298 117 H C 2.199 177.634 175.328 0.180 0.000 1.103 117 H CA 0.720 56.895 56.048 0.212 0.000 1.293 117 H CB -0.362 29.540 29.762 0.233 0.000 1.372 117 H HN 0.080 nan 8.280 nan 0.000 0.501 118 L N 1.377 122.747 121.223 0.245 0.000 2.013 118 L HA -0.201 4.133 4.340 -0.010 0.000 0.212 118 L C 2.373 179.318 176.870 0.125 0.000 1.073 118 L CA 1.730 56.659 54.840 0.148 0.000 0.753 118 L CB -0.485 41.631 42.059 0.096 0.000 0.890 118 L HN 0.133 nan 8.230 nan 0.000 0.432 119 K N -1.151 119.310 120.400 0.102 0.000 2.025 119 K HA -0.211 4.103 4.320 -0.010 0.000 0.207 119 K C 2.068 178.727 176.600 0.097 0.000 1.049 119 K CA 1.394 57.728 56.287 0.078 0.000 0.933 119 K CB -0.129 32.398 32.500 0.044 0.000 0.714 119 K HN 0.148 nan 8.250 nan 0.000 0.438 120 E N 1.236 121.497 120.200 0.102 0.000 2.058 120 E HA -0.144 4.200 4.350 -0.010 0.000 0.194 120 E C 1.840 178.599 176.600 0.265 0.000 0.997 120 E CA 1.113 57.579 56.400 0.111 0.000 0.801 120 E CB -0.135 29.546 29.700 -0.032 0.000 0.746 120 E HN 0.161 nan 8.360 nan 0.000 0.450 121 L N -0.244 121.189 121.223 0.350 0.000 2.017 121 L HA -0.204 4.130 4.340 -0.010 0.000 0.208 121 L C 2.500 179.549 176.870 0.297 0.000 1.073 121 L CA 1.203 56.263 54.840 0.366 0.000 0.745 121 L CB -0.643 41.568 42.059 0.253 0.000 0.894 121 L HN 0.212 nan 8.230 nan 0.000 0.432 122 A N -0.083 122.839 122.820 0.171 0.000 1.927 122 A HA -0.291 4.023 4.320 -0.010 0.000 0.220 122 A C 1.928 179.609 177.584 0.162 0.000 1.185 122 A CA 2.322 54.439 52.037 0.133 0.000 0.639 122 A CB -0.626 18.429 19.000 0.092 0.000 0.820 122 A HN 0.403 nan 8.150 nan 0.000 0.451 123 D N -0.634 119.854 120.400 0.147 0.000 2.078 123 D HA -0.123 4.511 4.640 -0.010 0.000 0.193 123 D C 2.252 178.626 176.300 0.123 0.000 0.990 123 D CA 1.155 55.224 54.000 0.114 0.000 0.827 123 D CB -0.342 40.511 40.800 0.088 0.000 0.975 123 D HN 0.270 nan 8.370 nan 0.000 0.451 124 R N 0.130 120.726 120.500 0.160 0.000 2.091 124 R HA -0.158 4.176 4.340 -0.010 0.000 0.238 124 R C 2.411 178.740 176.300 0.048 0.000 1.136 124 R CA 0.851 57.017 56.100 0.110 0.000 0.959 124 R CB -1.274 29.117 30.300 0.152 0.000 0.856 124 R HN 0.387 nan 8.270 nan 0.000 0.437 125 Y N 1.109 121.409 120.300 -0.000 0.000 2.181 125 Y HA -0.139 4.404 4.550 -0.011 0.000 0.288 125 Y C 2.585 178.453 175.900 -0.054 0.000 1.146 125 Y CA 1.389 59.459 58.100 -0.050 0.000 1.164 125 Y CB -0.558 37.882 38.460 -0.034 0.000 0.982 125 Y HN 0.139 nan 8.280 nan 0.000 0.515 126 A N -0.145 122.755 122.820 0.132 0.000 1.972 126 A HA -0.154 4.160 4.320 -0.010 0.000 0.219 126 A C 2.249 179.843 177.584 0.017 0.000 1.169 126 A CA 1.577 53.654 52.037 0.067 0.000 0.635 126 A CB -0.958 18.085 19.000 0.071 0.000 0.810 126 A HN 0.488 nan 8.150 nan 0.000 0.446 127 I N -0.465 120.108 120.570 0.006 0.000 2.142 127 I HA -0.214 3.950 4.170 -0.010 0.000 0.240 127 I C 2.354 178.443 176.117 -0.047 0.000 1.078 127 I CA 1.362 62.654 61.300 -0.014 0.000 1.343 127 I CB -0.384 37.610 38.000 -0.010 0.000 1.046 127 I HN 0.167 nan 8.210 nan 0.000 0.405 128 V N 1.082 120.930 119.914 -0.110 0.000 2.343 128 V HA -0.272 3.842 4.120 -0.010 0.000 0.247 128 V C 2.720 178.729 176.094 -0.142 0.000 1.051 128 V CA 1.863 64.058 62.300 -0.174 0.000 1.036 128 V CB -1.200 30.382 31.823 -0.402 0.000 0.654 128 V HN 0.483 nan 8.190 nan 0.000 0.451 129 A N 0.657 123.399 122.820 -0.129 0.000 1.865 129 A HA -0.314 4.000 4.320 -0.010 0.000 0.217 129 A C 2.088 179.643 177.584 -0.048 0.000 1.191 129 A CA 2.578 54.563 52.037 -0.086 0.000 0.623 129 A CB -0.949 18.031 19.000 -0.033 0.000 0.826 129 A HN 0.695 nan 8.150 nan 0.000 0.444 130 N N -0.663 118.020 118.700 -0.028 0.000 2.106 130 N HA -0.176 4.558 4.740 -0.010 0.000 0.188 130 N C 1.679 177.181 175.510 -0.014 0.000 1.029 130 N CA 1.102 54.142 53.050 -0.017 0.000 0.848 130 N CB -0.222 38.261 38.487 -0.006 0.000 1.007 130 N HN 0.551 nan 8.380 nan 0.000 0.423 131 D N 1.129 121.522 120.400 -0.011 0.000 2.092 131 D HA -0.142 4.492 4.640 -0.010 0.000 0.193 131 D C 1.937 178.243 176.300 0.009 0.000 0.994 131 D CA 0.736 54.736 54.000 0.000 0.000 0.828 131 D CB -0.438 40.366 40.800 0.006 0.000 0.963 131 D HN 0.004 nan 8.370 nan 0.000 0.450 132 V N 0.671 120.598 119.914 0.022 0.000 2.407 132 V HA -0.197 3.917 4.120 -0.010 0.000 0.248 132 V C 2.676 178.768 176.094 -0.002 0.000 1.055 132 V CA 2.307 64.630 62.300 0.039 0.000 1.049 132 V CB -0.474 31.415 31.823 0.111 0.000 0.662 132 V HN 0.191 nan 8.190 nan 0.000 0.455 133 R N -0.479 120.011 120.500 -0.017 0.000 2.120 133 R HA -0.134 4.200 4.340 -0.010 0.000 0.234 133 R C 2.258 178.544 176.300 -0.024 0.000 1.123 133 R CA 1.368 57.450 56.100 -0.029 0.000 0.975 133 R CB -0.058 30.222 30.300 -0.034 0.000 0.866 133 R HN 0.410 nan 8.270 nan 0.000 0.446 134 K N 0.003 120.393 120.400 -0.016 0.000 2.044 134 K HA 0.045 4.359 4.320 -0.010 0.000 0.204 134 K C 2.040 178.631 176.600 -0.014 0.000 1.049 134 K CA 1.142 57.420 56.287 -0.014 0.000 0.945 134 K CB -0.519 31.975 32.500 -0.009 0.000 0.724 134 K HN 0.194 nan 8.250 nan 0.000 0.440 135 A N 2.055 124.868 122.820 -0.011 0.000 2.042 135 A HA -0.186 4.128 4.320 -0.010 0.000 0.222 135 A C 2.245 179.816 177.584 -0.022 0.000 1.167 135 A CA 1.343 53.371 52.037 -0.014 0.000 0.649 135 A CB -0.856 18.139 19.000 -0.009 0.000 0.809 135 A HN 0.238 nan 8.150 nan 0.000 0.457 136 I N -0.545 120.010 120.570 -0.026 0.000 2.099 136 I HA -0.234 3.930 4.170 -0.010 0.000 0.239 136 I C 2.650 178.751 176.117 -0.026 0.000 1.066 136 I CA 1.436 62.717 61.300 -0.031 0.000 1.324 136 I CB -0.796 37.184 38.000 -0.034 0.000 1.037 136 I HN 0.393 nan 8.210 nan 0.000 0.401 137 G N -0.376 108.411 108.800 -0.023 0.000 2.559 137 G HA2 -0.208 3.746 3.960 -0.010 0.000 0.216 137 G HA3 -0.208 3.746 3.960 -0.010 0.000 0.216 137 G C 1.496 176.386 174.900 -0.017 0.000 1.126 137 G CA 0.336 45.424 45.100 -0.020 0.000 0.778 137 G HN 0.472 nan 8.290 nan 0.000 0.543 138 E N -0.016 120.173 120.200 -0.017 0.000 2.385 138 E HA 0.326 4.670 4.350 -0.010 0.000 0.194 138 E C 1.231 177.821 176.600 -0.017 0.000 1.013 138 E CA -0.126 56.265 56.400 -0.015 0.000 0.866 138 E CB 0.111 29.803 29.700 -0.013 0.000 0.832 138 E HN 0.288 nan 8.360 nan 0.000 0.500 139 A N 1.213 124.020 122.820 -0.021 0.000 2.354 139 A HA 0.178 4.492 4.320 -0.010 0.000 0.281 139 A C 0.446 178.018 177.584 -0.021 0.000 1.174 139 A CA -0.317 51.707 52.037 -0.023 0.000 0.828 139 A CB 0.571 19.554 19.000 -0.029 0.000 1.099 139 A HN 0.133 nan 8.150 nan 0.000 0.516 140 K N 1.162 121.551 120.400 -0.019 0.000 2.262 140 K HA -0.021 4.293 4.320 -0.010 0.000 0.200 140 K C -0.046 176.543 176.600 -0.018 0.000 1.049 140 K CA 0.467 56.744 56.287 -0.017 0.000 0.979 140 K CB 0.161 32.653 32.500 -0.014 0.000 0.773 140 K HN 0.775 nan 8.250 nan 0.000 0.474 141 D N 1.820 122.207 120.400 -0.021 0.000 2.338 141 D HA -0.030 4.604 4.640 -0.010 0.000 0.255 141 D C 0.440 176.726 176.300 -0.024 0.000 1.237 141 D CA 0.059 54.046 54.000 -0.022 0.000 0.883 141 D CB 0.615 41.400 40.800 -0.025 0.000 1.087 141 D HN 0.004 nan 8.370 nan 0.000 0.485 142 D N 3.424 123.812 120.400 -0.021 0.000 2.160 142 D HA -0.228 4.406 4.640 -0.010 0.000 0.189 142 D C 0.995 177.281 176.300 -0.024 0.000 1.003 142 D CA 1.313 55.300 54.000 -0.021 0.000 0.846 142 D CB 0.116 40.905 40.800 -0.019 0.000 0.949 142 D HN 0.561 nan 8.370 nan 0.000 0.446 143 D N 0.157 120.542 120.400 -0.024 0.000 2.106 143 D HA -0.120 4.513 4.640 -0.010 0.000 0.191 143 D C 2.152 178.433 176.300 -0.031 0.000 0.997 143 D CA 1.515 55.499 54.000 -0.026 0.000 0.834 143 D CB -0.752 40.032 40.800 -0.027 0.000 0.956 143 D HN 0.182 nan 8.370 nan 0.000 0.448 144 T N 0.743 115.276 114.554 -0.034 0.000 2.720 144 T HA -0.159 4.185 4.350 -0.010 0.000 0.268 144 T C 1.987 176.661 174.700 -0.043 0.000 1.037 144 T CA 1.631 63.706 62.100 -0.042 0.000 1.144 144 T CB -0.393 68.450 68.868 -0.041 0.000 0.864 144 T HN 0.233 nan 8.240 nan 0.000 0.444 145 A N 1.531 124.329 122.820 -0.036 0.000 1.908 145 A HA -0.193 4.121 4.320 -0.010 0.000 0.218 145 A C 2.089 179.650 177.584 -0.038 0.000 1.181 145 A CA 2.214 54.230 52.037 -0.036 0.000 0.627 145 A CB -0.944 18.038 19.000 -0.029 0.000 0.818 145 A HN 0.541 nan 8.150 nan 0.000 0.445 146 D N -0.261 120.119 120.400 -0.032 0.000 2.087 146 D HA -0.148 4.486 4.640 -0.010 0.000 0.192 146 D C 1.758 178.040 176.300 -0.030 0.000 0.993 146 D CA 1.655 55.638 54.000 -0.028 0.000 0.828 146 D CB -0.239 40.548 40.800 -0.022 0.000 0.968 146 D HN 0.462 nan 8.370 nan 0.000 0.448 147 I N 0.129 120.680 120.570 -0.032 0.000 2.185 147 I HA -0.310 3.854 4.170 -0.010 0.000 0.246 147 I C 2.329 178.411 176.117 -0.059 0.000 1.088 147 I CA 0.937 62.218 61.300 -0.031 0.000 1.347 147 I CB -0.317 37.655 38.000 -0.047 0.000 1.041 147 I HN 0.189 nan 8.210 nan 0.000 0.415 148 L N -0.309 120.868 121.223 -0.077 0.000 2.141 148 L HA -0.160 4.174 4.340 -0.010 0.000 0.209 148 L C 2.584 179.399 176.870 -0.093 0.000 1.094 148 L CA 1.308 56.089 54.840 -0.098 0.000 0.763 148 L CB -0.863 41.151 42.059 -0.076 0.000 0.908 148 L HN 0.255 nan 8.230 nan 0.000 0.437 149 T N 0.011 114.524 114.554 -0.069 0.000 2.737 149 T HA -0.154 4.190 4.350 -0.010 0.000 0.265 149 T C 2.078 176.729 174.700 -0.081 0.000 1.038 149 T CA 1.317 63.377 62.100 -0.066 0.000 1.144 149 T CB -0.245 68.595 68.868 -0.046 0.000 0.866 149 T HN 0.430 nan 8.240 nan 0.000 0.434 150 A N 1.562 124.348 122.820 -0.056 0.000 1.908 150 A HA 0.105 4.419 4.320 -0.010 0.000 0.218 150 A C 2.650 180.145 177.584 -0.147 0.000 1.181 150 A CA 1.941 53.967 52.037 -0.019 0.000 0.627 150 A CB -1.153 17.893 19.000 0.076 0.000 0.818 150 A HN 0.513 nan 8.150 nan 0.000 0.445 151 A N -0.859 121.760 122.820 -0.336 0.000 1.902 151 A HA -0.094 4.220 4.320 -0.010 0.000 0.217 151 A C 2.504 179.831 177.584 -0.428 0.000 1.181 151 A CA 2.212 53.763 52.037 -0.809 0.000 0.623 151 A CB -0.985 17.712 19.000 -0.504 0.000 0.818 151 A HN 0.614 nan 8.150 nan 0.000 0.443 152 S N -0.694 114.873 115.700 -0.221 0.000 2.356 152 S HA -0.229 4.235 4.470 -0.010 0.000 0.223 152 S C 2.185 176.663 174.600 -0.203 0.000 1.032 152 S CA 1.696 59.799 58.200 -0.162 0.000 1.005 152 S CB -0.377 62.762 63.200 -0.102 0.000 0.867 152 S HN 0.555 nan 8.310 nan 0.000 0.449 153 R N 0.769 121.161 120.500 -0.179 0.000 2.119 153 R HA -0.142 4.192 4.340 -0.010 0.000 0.246 153 R C 1.837 177.994 176.300 -0.239 0.000 1.146 153 R CA 2.268 58.273 56.100 -0.160 0.000 0.962 153 R CB -0.494 29.743 30.300 -0.105 0.000 0.863 153 R HN 0.407 nan 8.270 nan 0.000 0.442 154 D N -0.518 119.673 120.400 -0.349 0.000 2.123 154 D HA -0.095 4.539 4.640 -0.010 0.000 0.200 154 D C 1.813 177.472 176.300 -1.067 0.000 0.976 154 D CA 0.933 54.542 54.000 -0.650 0.000 0.831 154 D CB -0.053 40.420 40.800 -0.545 0.000 0.974 154 D HN 0.143 nan 8.370 nan 0.000 0.469 155 L N 0.787 121.590 121.223 -0.700 0.000 2.083 155 L HA -0.148 4.186 4.340 -0.010 0.000 0.209 155 L C 1.738 178.463 176.870 -0.242 0.000 1.083 155 L CA 1.272 55.823 54.840 -0.481 0.000 0.752 155 L CB -0.211 41.673 42.059 -0.291 0.000 0.899 155 L HN -0.093 nan 8.230 nan 0.000 0.433 156 D N -0.713 119.570 120.400 -0.194 0.000 2.219 156 D HA -0.189 4.445 4.640 -0.010 0.000 0.205 156 D C 2.130 178.426 176.300 -0.007 0.000 0.970 156 D CA 0.838 54.792 54.000 -0.076 0.000 0.851 156 D CB 0.010 40.760 40.800 -0.082 0.000 0.943 156 D HN 0.277 nan 8.370 nan 0.000 0.488 157 K N -0.113 120.237 120.400 -0.083 0.000 2.062 157 K HA -0.052 4.262 4.320 -0.010 0.000 0.205 157 K C 2.068 178.710 176.600 0.070 0.000 1.051 157 K CA 0.633 56.952 56.287 0.054 0.000 0.941 157 K CB -0.179 32.283 32.500 -0.064 0.000 0.719 157 K HN 0.141 nan 8.250 nan 0.000 0.440 158 F N 0.871 120.625 119.950 -0.327 0.000 2.102 158 F HA -0.236 4.285 4.527 -0.010 0.000 0.298 158 F C 2.341 177.906 175.800 -0.392 0.000 1.105 158 F CA 0.016 57.604 58.000 -0.687 0.000 1.239 158 F CB -0.246 38.166 39.000 -0.981 0.000 0.991 158 F HN 0.115 nan 8.300 nan 0.000 0.474 159 L N 0.497 121.745 121.223 0.041 0.000 2.013 159 L HA -0.252 4.082 4.340 -0.010 0.000 0.212 159 L C 2.168 179.141 176.870 0.171 0.000 1.073 159 L CA 1.891 56.776 54.840 0.074 0.000 0.753 159 L CB -1.220 40.909 42.059 0.117 0.000 0.890 159 L HN 0.356 nan 8.230 nan 0.000 0.432 160 W N -0.139 121.191 121.300 0.049 0.000 2.338 160 W HA -0.248 4.405 4.660 -0.012 0.000 0.304 160 W C 2.248 178.935 176.519 0.280 0.000 1.212 160 W CA 1.814 59.233 57.345 0.125 0.000 1.264 160 W CB -0.901 28.619 29.460 0.099 0.000 1.142 160 W HN 0.217 nan 8.180 nan 0.000 0.512 161 F N 0.143 119.975 119.950 -0.196 0.000 2.113 161 F HA -0.219 4.303 4.527 -0.008 0.000 0.297 161 F C 2.391 178.098 175.800 -0.154 0.000 1.103 161 F CA 1.313 59.111 58.000 -0.337 0.000 1.248 161 F CB -0.435 38.535 39.000 -0.049 0.000 0.999 161 F HN -0.210 nan 8.300 nan 0.000 0.475 162 I N 0.211 120.864 120.570 0.139 0.000 2.127 162 I HA -0.313 3.851 4.170 -0.010 0.000 0.241 162 I C 2.243 178.377 176.117 0.027 0.000 1.075 162 I CA 1.536 62.862 61.300 0.042 0.000 1.334 162 I CB -0.624 37.338 38.000 -0.063 0.000 1.040 162 I HN 0.161 nan 8.210 nan 0.000 0.405 163 E N 0.603 120.840 120.200 0.061 0.000 2.097 163 E HA -0.206 4.138 4.350 -0.010 0.000 0.196 163 E C 2.226 178.860 176.600 0.057 0.000 1.000 163 E CA 1.664 58.111 56.400 0.079 0.000 0.804 163 E CB -0.115 29.667 29.700 0.137 0.000 0.740 163 E HN 0.381 nan 8.360 nan 0.000 0.454 164 S N 0.674 116.386 115.700 0.020 0.000 2.507 164 S HA -0.057 4.407 4.470 -0.010 0.000 0.235 164 S C 1.202 175.762 174.600 -0.066 0.000 0.988 164 S CA 0.625 58.810 58.200 -0.025 0.000 0.944 164 S CB -0.146 62.967 63.200 -0.144 0.000 0.762 164 S HN 0.263 nan 8.310 nan 0.000 0.526 165 N N 0.299 118.958 118.700 -0.069 0.000 2.336 165 N HA 0.260 4.994 4.740 -0.010 0.000 0.189 165 N C -0.230 175.267 175.510 -0.022 0.000 1.113 165 N CA 0.070 53.078 53.050 -0.070 0.000 0.858 165 N CB 0.271 38.704 38.487 -0.090 0.000 0.970 165 N HN 0.333 nan 8.380 nan 0.000 0.471 166 I N 1.561 122.133 120.570 0.002 0.000 2.416 166 I HA 0.032 4.196 4.170 -0.010 0.000 0.288 166 I C 0.682 176.810 176.117 0.018 0.000 1.051 166 I CA -0.198 61.114 61.300 0.020 0.000 1.375 166 I CB 0.779 38.800 38.000 0.035 0.000 1.407 166 I HN 0.130 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.211 120.200 0.018 0.000 2.725 167 E HA 0.000 4.344 4.350 -0.010 0.000 0.291 167 E CA 0.000 56.409 56.400 0.016 0.000 0.976 167 E CB 0.000 29.709 29.700 0.014 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440