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 1iw9_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGRPEWIWLA LGTALMGLGT LYFLVKGMGV SDPDAKKFYA ITTLVPAIAF DATA SEQUENCE TMYLSMLLGY GLTMVPFGGE QNPIYWARYA DWLFTTPLLL LDLALLVDAD DATA SEQUENCE QGTILALVGA DGIMIGTGLV GALTKVYSYR FVWWAISTAA MLYILYVLFF DATA SEQUENCE GFTSKAESMR PEVASTFKVL RNVTVVLWSA YPVVWLIGSE GAGIVPLNIE DATA SEQUENCE TLLFMVLDVS AKVGFGLILL RSRAIFG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.750 174.700 0.083 0.000 1.109 5 T CA 0.000 62.123 62.100 0.039 0.000 1.349 5 T CB 0.000 68.882 68.868 0.022 0.000 0.612 6 G N 1.047 109.884 108.800 0.061 0.000 3.506 6 G HA2 0.496 4.457 3.960 0.001 0.000 0.268 6 G HA3 0.496 4.457 3.960 0.001 0.000 0.268 6 G C 0.293 175.291 174.900 0.163 0.000 0.959 6 G CA 0.065 45.245 45.100 0.134 0.000 1.823 6 G HN 0.637 nan 8.290 nan 0.000 0.615 7 R N 1.033 121.643 120.500 0.183 0.000 4.379 7 R HA 0.181 4.521 4.340 0.001 0.000 0.112 7 R C -0.884 175.592 176.300 0.293 0.000 0.659 7 R CA 0.434 56.642 56.100 0.182 0.000 1.167 7 R CB -0.142 30.215 30.300 0.095 0.000 1.572 7 R HN 0.174 nan 8.270 nan 0.000 0.426 8 P HA -0.138 nan 4.420 nan 0.000 0.221 8 P C 0.132 177.505 177.300 0.122 0.000 1.145 8 P CA 1.260 64.498 63.100 0.230 0.000 0.795 8 P CB 0.122 31.910 31.700 0.146 0.000 0.775 9 E N 0.139 120.421 120.200 0.137 0.000 2.479 9 E HA -0.084 4.266 4.350 0.001 0.000 0.193 9 E C 1.903 178.411 176.600 -0.153 0.000 1.049 9 E CA -0.070 56.345 56.400 0.025 0.000 0.870 9 E CB -1.346 28.524 29.700 0.285 0.000 0.944 9 E HN 0.475 nan 8.360 nan 0.000 0.492 10 W N 1.435 122.697 121.300 -0.064 0.000 2.313 10 W HA -0.213 4.447 4.660 0.000 0.000 0.293 10 W C 1.593 178.032 176.519 -0.132 0.000 1.216 10 W CA 0.680 57.987 57.345 -0.063 0.000 1.223 10 W CB -1.146 28.284 29.460 -0.050 0.000 1.138 10 W HN 0.086 nan 8.180 nan 0.000 0.535 11 I N 0.180 119.595 120.570 -1.925 0.000 2.394 11 I HA -0.229 3.942 4.170 0.001 0.000 0.251 11 I C 2.283 177.838 176.117 -0.937 0.000 1.136 11 I CA 1.963 62.106 61.300 -1.928 0.000 1.425 11 I CB -0.437 36.376 38.000 -1.978 0.000 1.079 11 I HN -0.059 nan 8.210 nan 0.000 0.425 12 W N 0.600 121.674 121.300 -0.377 0.000 2.418 12 W HA -0.085 4.575 4.660 -0.000 0.000 0.292 12 W C 2.345 178.799 176.519 -0.108 0.000 1.213 12 W CA 0.154 57.386 57.345 -0.189 0.000 1.283 12 W CB -0.327 29.071 29.460 -0.103 0.000 1.119 12 W HN 0.053 nan 8.180 nan 0.000 0.542 13 L N 0.162 121.443 121.223 0.097 0.000 2.093 13 L HA -0.128 4.212 4.340 0.001 0.000 0.208 13 L C 2.659 179.592 176.870 0.105 0.000 1.085 13 L CA 1.137 56.072 54.840 0.158 0.000 0.755 13 L CB -1.211 40.876 42.059 0.047 0.000 0.904 13 L HN 0.002 nan 8.230 nan 0.000 0.435 14 A N 0.209 123.023 122.820 -0.010 0.000 1.872 14 A HA -0.176 4.145 4.320 0.001 0.000 0.214 14 A C 2.197 179.772 177.584 -0.014 0.000 1.187 14 A CA 1.340 53.386 52.037 0.015 0.000 0.614 14 A CB -0.598 18.401 19.000 -0.001 0.000 0.826 14 A HN 0.304 nan 8.150 nan 0.000 0.442 15 L N 0.191 121.372 121.223 -0.070 0.000 2.093 15 L HA 0.026 4.366 4.340 0.001 0.000 0.208 15 L C 2.272 179.110 176.870 -0.053 0.000 1.085 15 L CA 2.273 57.091 54.840 -0.037 0.000 0.755 15 L CB -1.013 41.048 42.059 0.004 0.000 0.904 15 L HN 0.277 nan 8.230 nan 0.000 0.435 16 G N -1.924 106.806 108.800 -0.117 0.000 2.394 16 G HA2 -0.195 3.765 3.960 0.001 0.000 0.215 16 G HA3 -0.195 3.765 3.960 0.001 0.000 0.215 16 G C 1.413 176.111 174.900 -0.336 0.000 1.165 16 G CA 0.983 45.852 45.100 -0.386 0.000 0.784 16 G HN 0.413 nan 8.290 nan 0.000 0.535 17 T N 1.831 116.314 114.554 -0.118 0.000 2.684 17 T HA -0.069 4.281 4.350 0.001 0.000 0.267 17 T C 2.817 177.636 174.700 0.200 0.000 1.036 17 T CA 1.690 63.833 62.100 0.072 0.000 1.148 17 T CB -0.422 68.495 68.868 0.081 0.000 0.863 17 T HN 0.368 nan 8.240 nan 0.000 0.436 18 A N 1.229 124.114 122.820 0.108 0.000 1.858 18 A HA -0.021 4.299 4.320 0.001 0.000 0.216 18 A C 2.344 179.953 177.584 0.041 0.000 1.190 18 A CA 1.353 53.446 52.037 0.094 0.000 0.617 18 A CB -0.937 18.091 19.000 0.047 0.000 0.827 18 A HN 0.472 nan 8.150 nan 0.000 0.443 19 L N -1.082 120.137 121.223 -0.006 0.000 2.017 19 L HA -0.237 4.103 4.340 0.001 0.000 0.208 19 L C 2.900 179.760 176.870 -0.016 0.000 1.073 19 L CA 1.325 56.146 54.840 -0.032 0.000 0.745 19 L CB -0.562 41.464 42.059 -0.055 0.000 0.894 19 L HN 0.337 nan 8.230 nan 0.000 0.432 20 M N -0.267 119.343 119.600 0.017 0.000 2.086 20 M HA -0.119 4.361 4.480 0.001 0.000 0.261 20 M C 2.443 178.790 176.300 0.079 0.000 1.067 20 M CA 1.973 57.327 55.300 0.090 0.000 1.116 20 M CB -1.955 30.749 32.600 0.173 0.000 1.348 20 M HN 0.334 nan 8.290 nan 0.000 0.407 21 G N 0.421 109.285 108.800 0.107 0.000 2.459 21 G HA2 -0.195 3.765 3.960 0.001 0.000 0.217 21 G HA3 -0.195 3.765 3.960 0.001 0.000 0.217 21 G C 1.714 176.502 174.900 -0.186 0.000 1.183 21 G CA 0.696 45.651 45.100 -0.242 0.000 0.776 21 G HN 0.407 nan 8.290 nan 0.000 0.552 22 L N 0.804 121.966 121.223 -0.101 0.000 2.083 22 L HA 0.007 4.348 4.340 0.001 0.000 0.209 22 L C 3.192 179.982 176.870 -0.135 0.000 1.083 22 L CA 0.863 55.642 54.840 -0.102 0.000 0.752 22 L CB -0.661 41.349 42.059 -0.081 0.000 0.899 22 L HN 0.351 nan 8.230 nan 0.000 0.433 23 G N -0.628 108.083 108.800 -0.149 0.000 2.440 23 G HA2 -0.258 3.702 3.960 0.001 0.000 0.218 23 G HA3 -0.258 3.702 3.960 0.001 0.000 0.218 23 G C 1.562 176.242 174.900 -0.368 0.000 1.154 23 G CA 1.399 46.327 45.100 -0.287 0.000 0.767 23 G HN 0.299 nan 8.290 nan 0.000 0.552 24 T N 1.167 115.650 114.554 -0.119 0.000 2.737 24 T HA -0.055 4.296 4.350 0.001 0.000 0.265 24 T C 2.294 176.980 174.700 -0.023 0.000 1.038 24 T CA 0.850 62.948 62.100 -0.003 0.000 1.144 24 T CB -0.244 68.618 68.868 -0.010 0.000 0.866 24 T HN 0.038 nan 8.240 nan 0.000 0.434 25 L N 0.582 121.762 121.223 -0.071 0.000 2.013 25 L HA -0.115 4.225 4.340 0.001 0.000 0.212 25 L C 2.179 179.063 176.870 0.024 0.000 1.073 25 L CA 1.736 56.556 54.840 -0.033 0.000 0.753 25 L CB -1.185 40.843 42.059 -0.052 0.000 0.890 25 L HN 0.355 nan 8.230 nan 0.000 0.432 26 Y N -0.873 119.336 120.300 -0.152 0.000 2.114 26 Y HA -0.293 4.258 4.550 0.001 0.000 0.284 26 Y C 2.352 178.287 175.900 0.058 0.000 1.143 26 Y CA 1.516 59.550 58.100 -0.110 0.000 1.135 26 Y CB -0.614 37.706 38.460 -0.233 0.000 0.980 26 Y HN 0.137 nan 8.280 nan 0.000 0.499 27 F N 0.005 119.901 119.950 -0.090 0.000 2.171 27 F HA -0.207 4.321 4.527 0.001 0.000 0.300 27 F C 2.425 178.203 175.800 -0.037 0.000 1.090 27 F CA 1.019 58.958 58.000 -0.102 0.000 1.293 27 F CB -1.392 37.653 39.000 0.075 0.000 1.013 27 F HN 0.124 nan 8.300 nan 0.000 0.486 28 L N -0.685 120.633 121.223 0.158 0.000 1.989 28 L HA -0.234 4.106 4.340 0.001 0.000 0.211 28 L C 2.422 179.285 176.870 -0.012 0.000 1.071 28 L CA 1.058 55.939 54.840 0.069 0.000 0.749 28 L CB -0.682 41.404 42.059 0.045 0.000 0.890 28 L HN -0.050 nan 8.230 nan 0.000 0.431 29 V N -0.181 119.722 119.914 -0.019 0.000 2.358 29 V HA -0.310 3.810 4.120 0.001 0.000 0.246 29 V C 2.457 178.498 176.094 -0.088 0.000 1.047 29 V CA 1.967 64.246 62.300 -0.036 0.000 1.035 29 V CB -0.575 31.253 31.823 0.010 0.000 0.658 29 V HN 0.450 nan 8.190 nan 0.000 0.452 30 K N 0.574 120.887 120.400 -0.146 0.000 2.097 30 K HA -0.123 4.198 4.320 0.001 0.000 0.206 30 K C 1.872 178.285 176.600 -0.311 0.000 1.049 30 K CA 1.568 57.755 56.287 -0.167 0.000 0.933 30 K CB -0.429 31.922 32.500 -0.248 0.000 0.717 30 K HN 0.510 nan 8.250 nan 0.000 0.442 31 G N 0.368 108.863 108.800 -0.508 0.000 2.985 31 G HA2 -0.049 3.912 3.960 0.001 0.000 0.209 31 G HA3 -0.049 3.912 3.960 0.001 0.000 0.209 31 G C 1.218 175.829 174.900 -0.481 0.000 1.165 31 G CA -0.261 44.192 45.100 -1.078 0.000 0.776 31 G HN 0.110 nan 8.290 nan 0.000 0.541 32 M N 1.215 120.662 119.600 -0.255 0.000 2.082 32 M HA -0.080 4.401 4.480 0.001 0.000 0.258 32 M C 2.268 178.499 176.300 -0.115 0.000 1.071 32 M CA 1.741 56.958 55.300 -0.137 0.000 1.103 32 M CB -0.924 31.627 32.600 -0.082 0.000 1.307 32 M HN 0.266 nan 8.290 nan 0.000 0.409 33 G N 0.593 109.331 108.800 -0.104 0.000 3.496 33 G HA2 0.374 4.334 3.960 0.001 0.000 0.273 33 G HA3 0.374 4.334 3.960 0.001 0.000 0.273 33 G C -0.141 174.735 174.900 -0.039 0.000 1.279 33 G CA -0.247 44.819 45.100 -0.057 0.000 1.041 33 G HN 0.185 nan 8.290 nan 0.000 0.539 34 V N 1.432 121.300 119.914 -0.077 0.000 2.432 34 V HA 0.270 4.390 4.120 0.001 0.000 0.275 34 V C 1.206 177.328 176.094 0.047 0.000 1.043 34 V CA 0.366 62.672 62.300 0.010 0.000 0.925 34 V CB 1.366 33.151 31.823 -0.062 0.000 0.985 34 V HN 0.418 nan 8.190 nan 0.000 0.466 35 S N 1.739 117.496 115.700 0.096 0.000 2.514 35 S HA 0.059 4.529 4.470 0.001 0.000 0.223 35 S C 0.603 175.272 174.600 0.116 0.000 1.046 35 S CA -0.130 58.117 58.200 0.079 0.000 0.914 35 S CB -0.136 63.096 63.200 0.053 0.000 0.807 35 S HN 0.724 nan 8.310 nan 0.000 0.497 36 D N 4.748 125.266 120.400 0.197 0.000 2.520 36 D HA 0.111 4.752 4.640 0.001 0.000 0.243 36 D C -0.938 175.464 176.300 0.170 0.000 1.160 36 D CA -1.223 52.918 54.000 0.234 0.000 0.877 36 D CB 1.059 42.145 40.800 0.477 0.000 1.150 36 D HN 0.123 nan 8.370 nan 0.000 0.494 37 P HA -0.154 nan 4.420 nan 0.000 0.218 37 P C 0.615 177.957 177.300 0.069 0.000 1.148 37 P CA 0.945 64.091 63.100 0.077 0.000 0.822 37 P CB 0.402 32.134 31.700 0.053 0.000 0.784 38 D N 0.189 120.650 120.400 0.101 0.000 2.077 38 D HA -0.059 4.582 4.640 0.001 0.000 0.196 38 D C 2.313 178.715 176.300 0.171 0.000 0.986 38 D CA 1.617 55.675 54.000 0.098 0.000 0.829 38 D CB -0.765 40.137 40.800 0.170 0.000 0.983 38 D HN -0.030 nan 8.370 nan 0.000 0.453 39 A N 0.866 123.801 122.820 0.191 0.000 1.948 39 A HA -0.282 4.038 4.320 0.001 0.000 0.220 39 A C 2.010 179.759 177.584 0.274 0.000 1.177 39 A CA 2.006 54.135 52.037 0.152 0.000 0.636 39 A CB -0.710 18.205 19.000 -0.142 0.000 0.815 39 A HN 0.211 nan 8.150 nan 0.000 0.449 40 K N 0.085 120.607 120.400 0.203 0.000 2.044 40 K HA -0.258 4.063 4.320 0.001 0.000 0.210 40 K C 1.962 178.638 176.600 0.126 0.000 1.049 40 K CA 2.058 58.447 56.287 0.170 0.000 0.927 40 K CB -0.245 32.310 32.500 0.091 0.000 0.713 40 K HN 0.538 nan 8.250 nan 0.000 0.443 41 K N -0.352 120.061 120.400 0.022 0.000 2.026 41 K HA -0.119 4.202 4.320 0.001 0.000 0.208 41 K C 2.137 178.693 176.600 -0.074 0.000 1.048 41 K CA 1.685 57.925 56.287 -0.079 0.000 0.929 41 K CB -0.313 32.053 32.500 -0.224 0.000 0.713 41 K HN 0.052 nan 8.250 nan 0.000 0.439 42 F N 0.394 120.314 119.950 -0.051 0.000 2.091 42 F HA -0.234 4.293 4.527 0.001 0.000 0.299 42 F C 2.217 177.901 175.800 -0.194 0.000 1.103 42 F CA 1.415 59.328 58.000 -0.144 0.000 1.228 42 F CB -0.813 38.032 39.000 -0.259 0.000 0.984 42 F HN 0.028 nan 8.300 nan 0.000 0.477 43 Y N -0.514 119.836 120.300 0.083 0.000 2.181 43 Y HA -0.216 4.335 4.550 0.001 0.000 0.288 43 Y C 2.484 178.388 175.900 0.006 0.000 1.146 43 Y CA 1.186 59.283 58.100 -0.005 0.000 1.164 43 Y CB -0.875 37.578 38.460 -0.011 0.000 0.982 43 Y HN 0.034 nan 8.280 nan 0.000 0.515 44 A N 0.379 123.294 122.820 0.158 0.000 1.845 44 A HA -0.200 4.120 4.320 0.001 0.000 0.215 44 A C 2.198 179.828 177.584 0.076 0.000 1.195 44 A CA 2.021 54.118 52.037 0.101 0.000 0.616 44 A CB -1.138 17.901 19.000 0.064 0.000 0.832 44 A HN 0.449 nan 8.150 nan 0.000 0.443 45 I N -0.265 120.335 120.570 0.051 0.000 2.127 45 I HA -0.269 3.901 4.170 0.001 0.000 0.241 45 I C 2.612 178.770 176.117 0.069 0.000 1.075 45 I CA 1.970 63.305 61.300 0.057 0.000 1.334 45 I CB -0.869 37.160 38.000 0.049 0.000 1.040 45 I HN 0.292 nan 8.210 nan 0.000 0.405 46 T N -0.320 114.254 114.554 0.033 0.000 2.788 46 T HA -0.145 4.205 4.350 0.001 0.000 0.268 46 T C 1.849 176.541 174.700 -0.013 0.000 1.044 46 T CA 1.915 63.991 62.100 -0.040 0.000 1.139 46 T CB -0.443 68.276 68.868 -0.249 0.000 0.867 46 T HN 0.390 nan 8.240 nan 0.000 0.454 47 T N 2.078 116.669 114.554 0.061 0.000 2.904 47 T HA 0.164 4.515 4.350 0.001 0.000 0.267 47 T C 1.903 176.736 174.700 0.222 0.000 1.059 47 T CA 0.467 62.710 62.100 0.237 0.000 1.137 47 T CB -0.319 68.693 68.868 0.240 0.000 0.879 47 T HN 0.223 nan 8.240 nan 0.000 0.467 48 L N 0.997 122.313 121.223 0.154 0.000 2.275 48 L HA -0.073 4.268 4.340 0.001 0.000 0.215 48 L C 2.369 179.335 176.870 0.160 0.000 1.119 48 L CA 0.638 55.561 54.840 0.138 0.000 0.790 48 L CB -0.306 41.815 42.059 0.104 0.000 0.919 48 L HN 0.181 nan 8.230 nan 0.000 0.443 49 V N 0.665 120.684 119.914 0.175 0.000 2.255 49 V HA -0.129 3.991 4.120 0.001 0.000 0.243 49 V C -0.303 175.927 176.094 0.226 0.000 1.038 49 V CA 1.879 64.291 62.300 0.186 0.000 1.008 49 V CB -1.768 30.150 31.823 0.159 0.000 0.645 49 V HN 0.378 nan 8.190 nan 0.000 0.449 50 P HA -0.104 nan 4.420 nan 0.000 0.221 50 P C 1.554 179.006 177.300 0.254 0.000 1.150 50 P CA 1.941 65.202 63.100 0.268 0.000 0.800 50 P CB 0.038 31.918 31.700 0.301 0.000 0.787 51 A N 0.744 123.702 122.820 0.229 0.000 1.858 51 A HA -0.161 4.160 4.320 0.001 0.000 0.216 51 A C 2.384 180.126 177.584 0.264 0.000 1.190 51 A CA 1.579 53.746 52.037 0.217 0.000 0.617 51 A CB -1.557 17.539 19.000 0.160 0.000 0.827 51 A HN 0.108 nan 8.150 nan 0.000 0.443 52 I N -0.173 120.524 120.570 0.210 0.000 2.179 52 I HA -0.294 3.876 4.170 0.001 0.000 0.242 52 I C 2.973 179.215 176.117 0.209 0.000 1.088 52 I CA 1.151 62.564 61.300 0.187 0.000 1.357 52 I CB -0.534 37.575 38.000 0.180 0.000 1.051 52 I HN 0.360 nan 8.210 nan 0.000 0.409 53 A N 0.808 123.774 122.820 0.243 0.000 1.986 53 A HA -0.275 4.045 4.320 0.001 0.000 0.220 53 A C 2.221 180.001 177.584 0.326 0.000 1.171 53 A CA 1.641 53.848 52.037 0.283 0.000 0.640 53 A CB -0.969 18.212 19.000 0.301 0.000 0.811 53 A HN 0.496 nan 8.150 nan 0.000 0.451 54 F N 1.962 122.007 119.950 0.158 0.000 2.075 54 F HA -0.192 4.336 4.527 0.001 0.000 0.297 54 F C 2.752 178.625 175.800 0.122 0.000 1.113 54 F CA 2.580 60.657 58.000 0.128 0.000 1.218 54 F CB -0.943 38.108 39.000 0.084 0.000 0.984 54 F HN 0.326 nan 8.300 nan 0.000 0.472 55 T N -1.330 113.195 114.554 -0.048 0.000 2.788 55 T HA -0.212 4.138 4.350 0.001 0.000 0.268 55 T C 1.959 176.564 174.700 -0.160 0.000 1.044 55 T CA 1.557 63.551 62.100 -0.176 0.000 1.139 55 T CB -0.471 68.408 68.868 0.019 0.000 0.867 55 T HN 0.242 nan 8.240 nan 0.000 0.454 56 M N -0.191 119.361 119.600 -0.081 0.000 2.200 56 M HA 0.117 4.598 4.480 0.001 0.000 0.265 56 M C 2.157 178.286 176.300 -0.285 0.000 1.066 56 M CA 1.232 56.430 55.300 -0.170 0.000 1.127 56 M CB -1.153 31.345 32.600 -0.169 0.000 1.379 56 M HN 0.308 nan 8.290 nan 0.000 0.420 57 Y N 0.524 120.698 120.300 -0.209 0.000 2.163 57 Y HA -0.233 4.318 4.550 0.001 0.000 0.288 57 Y C 2.361 178.123 175.900 -0.229 0.000 1.136 57 Y CA 1.281 59.256 58.100 -0.208 0.000 1.147 57 Y CB -0.505 37.875 38.460 -0.133 0.000 0.987 57 Y HN 0.112 nan 8.280 nan 0.000 0.509 58 L N -0.003 121.105 121.223 -0.191 0.000 2.079 58 L HA -0.222 4.119 4.340 0.001 0.000 0.210 58 L C 2.447 179.234 176.870 -0.139 0.000 1.081 58 L CA 2.281 56.979 54.840 -0.236 0.000 0.752 58 L CB -1.117 40.645 42.059 -0.494 0.000 0.896 58 L HN 0.280 nan 8.230 nan 0.000 0.433 59 S N -1.455 114.153 115.700 -0.153 0.000 2.423 59 S HA -0.175 4.295 4.470 0.001 0.000 0.231 59 S C 1.916 176.478 174.600 -0.063 0.000 1.014 59 S CA 1.270 59.426 58.200 -0.073 0.000 0.965 59 S CB -0.522 62.638 63.200 -0.066 0.000 0.785 59 S HN 0.555 nan 8.310 nan 0.000 0.495 60 M N 0.206 119.708 119.600 -0.163 0.000 2.193 60 M HA 0.112 4.592 4.480 0.001 0.000 0.265 60 M C 2.237 178.536 176.300 -0.002 0.000 1.071 60 M CA 0.982 56.201 55.300 -0.136 0.000 1.140 60 M CB -0.499 31.816 32.600 -0.475 0.000 1.369 60 M HN 0.405 nan 8.290 nan 0.000 0.423 61 L N 1.062 122.277 121.223 -0.013 0.000 2.017 61 L HA -0.129 4.211 4.340 0.001 0.000 0.208 61 L C 1.981 178.907 176.870 0.094 0.000 1.073 61 L CA 1.879 56.764 54.840 0.075 0.000 0.745 61 L CB -0.595 41.514 42.059 0.083 0.000 0.894 61 L HN 0.241 nan 8.230 nan 0.000 0.432 62 L N -0.981 120.278 121.223 0.059 0.000 2.376 62 L HA 0.116 4.457 4.340 0.001 0.000 0.219 62 L C 1.809 178.735 176.870 0.094 0.000 1.133 62 L CA 0.770 55.649 54.840 0.065 0.000 0.816 62 L CB -0.653 41.432 42.059 0.043 0.000 0.933 62 L HN 0.634 nan 8.230 nan 0.000 0.449 63 G N -1.603 107.267 108.800 0.117 0.000 2.278 63 G HA2 -0.374 3.586 3.960 0.001 0.000 0.210 63 G HA3 -0.374 3.586 3.960 0.001 0.000 0.210 63 G C 0.724 175.705 174.900 0.135 0.000 1.000 63 G CA 0.237 45.413 45.100 0.126 0.000 0.635 63 G HN 0.210 nan 8.290 nan 0.000 0.495 64 Y N 1.730 122.051 120.300 0.035 0.000 2.165 64 Y HA 0.124 4.675 4.550 0.001 0.000 0.286 64 Y C 2.578 178.502 175.900 0.039 0.000 1.155 64 Y CA 2.853 61.002 58.100 0.083 0.000 1.164 64 Y CB -0.316 38.193 38.460 0.082 0.000 0.978 64 Y HN 0.283 nan 8.280 nan 0.000 0.513 65 G N -0.135 108.559 108.800 -0.176 0.000 2.956 65 G HA2 0.050 4.010 3.960 0.001 0.000 0.207 65 G HA3 0.050 4.010 3.960 0.001 0.000 0.207 65 G C 0.076 174.599 174.900 -0.628 0.000 1.162 65 G CA -0.212 44.378 45.100 -0.851 0.000 0.796 65 G HN 0.270 nan 8.290 nan 0.000 0.527 66 L N 0.139 121.230 121.223 -0.221 0.000 2.317 66 L HA 0.719 5.059 4.340 0.001 0.000 0.281 66 L C -0.320 176.512 176.870 -0.063 0.000 1.024 66 L CA -0.428 54.227 54.840 -0.307 0.000 0.810 66 L CB 2.438 44.285 42.059 -0.354 0.000 1.240 66 L HN 0.039 nan 8.230 nan 0.000 0.427 67 T N 3.840 118.376 114.554 -0.029 0.000 2.812 67 T HA 0.573 4.923 4.350 0.001 0.000 0.294 67 T C -1.088 173.597 174.700 -0.024 0.000 1.159 67 T CA -0.687 61.443 62.100 0.050 0.000 1.008 67 T CB 1.463 70.436 68.868 0.175 0.000 1.289 67 T HN 0.381 nan 8.240 nan 0.000 0.514 68 M N 2.792 122.383 119.600 -0.015 0.000 2.383 68 M HA 0.599 5.080 4.480 0.001 0.000 0.325 68 M C -1.223 175.081 176.300 0.008 0.000 1.092 68 M CA -0.799 54.486 55.300 -0.025 0.000 0.961 68 M CB 1.453 34.029 32.600 -0.040 0.000 1.672 68 M HN 0.361 nan 8.290 nan 0.000 0.438 69 V N 5.533 125.465 119.914 0.030 0.000 2.525 69 V HA 0.505 4.626 4.120 0.001 0.000 0.299 69 V C -2.341 173.780 176.094 0.045 0.000 1.034 69 V CA -1.331 61.033 62.300 0.107 0.000 0.863 69 V CB 2.383 34.361 31.823 0.259 0.000 0.999 69 V HN 0.628 nan 8.190 nan 0.000 0.423 70 P HA 0.638 nan 4.420 nan 0.000 0.290 70 P C -1.308 176.073 177.300 0.135 0.000 1.276 70 P CA -0.213 62.866 63.100 -0.035 0.000 0.808 70 P CB 1.284 32.981 31.700 -0.004 0.000 0.966 71 F N -1.621 118.353 119.950 0.039 0.000 2.746 71 F HA 0.535 5.063 4.527 0.001 0.000 0.311 71 F C 0.649 176.456 175.800 0.012 0.000 1.135 71 F CA -0.135 57.912 58.000 0.077 0.000 0.954 71 F CB 0.127 39.227 39.000 0.166 0.000 1.276 71 F HN 0.599 nan 8.300 nan 0.000 0.440 72 G N 0.286 109.229 108.800 0.239 0.000 2.435 72 G HA2 0.244 4.204 3.960 0.001 0.000 0.245 72 G HA3 0.244 4.204 3.960 0.001 0.000 0.245 72 G C 1.320 176.169 174.900 -0.086 0.000 1.073 72 G CA 0.888 45.943 45.100 -0.075 0.000 0.638 72 G HN 3.021 nan 8.290 nan 0.000 0.521 73 G N -0.358 108.394 108.800 -0.080 0.000 2.610 73 G HA2 0.506 4.467 3.960 0.001 0.000 0.136 73 G HA3 0.506 4.467 3.960 0.001 0.000 0.136 73 G C -0.378 174.450 174.900 -0.120 0.000 1.070 73 G CA 0.930 45.984 45.100 -0.077 0.000 0.812 73 G HN 2.008 nan 8.290 nan 0.000 0.495 74 E N -1.163 118.933 120.200 -0.174 0.000 2.427 74 E HA 0.472 4.823 4.350 0.001 0.000 0.279 74 E C -1.425 175.027 176.600 -0.247 0.000 1.120 74 E CA -1.183 55.101 56.400 -0.194 0.000 0.869 74 E CB 0.485 30.056 29.700 -0.215 0.000 1.393 74 E HN -0.022 nan 8.360 nan 0.000 0.443 75 Q N 1.355 121.037 119.800 -0.197 0.000 2.331 75 Q HA 0.379 4.720 4.340 0.001 0.000 0.257 75 Q C -0.969 174.899 176.000 -0.220 0.000 0.957 75 Q CA -0.358 55.338 55.803 -0.179 0.000 0.923 75 Q CB 1.071 29.745 28.738 -0.106 0.000 1.212 75 Q HN 0.355 nan 8.270 nan 0.000 0.443 76 N N 4.345 122.878 118.700 -0.278 0.000 2.417 76 N HA 0.338 5.078 4.740 0.001 0.000 0.274 76 N C -2.555 172.910 175.510 -0.075 0.000 0.987 76 N CA -1.444 51.465 53.050 -0.234 0.000 0.912 76 N CB 2.061 40.256 38.487 -0.488 0.000 1.177 76 N HN 0.207 nan 8.380 nan 0.000 0.490 77 P HA 0.222 nan 4.420 nan 0.000 0.276 77 P C -0.593 176.649 177.300 -0.097 0.000 1.253 77 P CA -0.097 62.933 63.100 -0.117 0.000 0.766 77 P CB 0.804 32.416 31.700 -0.146 0.000 0.845 78 I N 4.996 125.511 120.570 -0.092 0.000 2.382 78 I HA 0.185 4.356 4.170 0.001 0.000 0.286 78 I C 0.038 176.114 176.117 -0.068 0.000 1.002 78 I CA -1.098 60.213 61.300 0.019 0.000 1.135 78 I CB 0.885 38.970 38.000 0.141 0.000 1.288 78 I HN 0.288 nan 8.210 nan 0.000 0.448 79 Y N 6.288 126.623 120.300 0.059 0.000 2.568 79 Y HA 0.041 4.592 4.550 0.001 0.000 0.338 79 Y C 1.422 177.264 175.900 -0.096 0.000 1.245 79 Y CA -0.354 57.669 58.100 -0.129 0.000 1.667 79 Y CB 0.145 38.480 38.460 -0.210 0.000 1.568 79 Y HN 0.633 nan 8.280 nan 0.000 0.471 80 W N 0.420 121.787 121.300 0.112 0.000 2.392 80 W HA -0.155 4.505 4.660 0.001 0.000 0.279 80 W C 1.241 177.804 176.519 0.072 0.000 1.225 80 W CA 1.034 58.459 57.345 0.134 0.000 1.233 80 W CB -0.941 28.514 29.460 -0.008 0.000 1.122 80 W HN 0.495 nan 8.180 nan 0.000 0.561 81 A N 1.835 124.176 122.820 -0.798 0.000 2.076 81 A HA -0.180 4.141 4.320 0.001 0.000 0.220 81 A C 2.179 179.428 177.584 -0.559 0.000 1.160 81 A CA 1.606 53.176 52.037 -0.778 0.000 0.653 81 A CB -0.777 17.655 19.000 -0.947 0.000 0.801 81 A HN 0.380 nan 8.150 nan 0.000 0.455 82 R N -1.730 118.353 120.500 -0.695 0.000 2.081 82 R HA -0.157 4.183 4.340 0.001 0.000 0.235 82 R C 1.902 177.240 176.300 -1.603 0.000 1.131 82 R CA 1.905 57.205 56.100 -1.333 0.000 0.960 82 R CB -0.472 28.836 30.300 -1.653 0.000 0.856 82 R HN 0.706 nan 8.270 nan 0.000 0.436 83 Y N 0.178 120.060 120.300 -0.696 0.000 2.220 83 Y HA -0.074 4.476 4.550 0.001 0.000 0.291 83 Y C 2.547 178.319 175.900 -0.214 0.000 1.129 83 Y CA 0.906 58.813 58.100 -0.322 0.000 1.161 83 Y CB -0.531 37.878 38.460 -0.086 0.000 0.997 83 Y HN 0.094 nan 8.280 nan 0.000 0.522 84 A N 0.111 122.949 122.820 0.030 0.000 1.940 84 A HA -0.261 4.059 4.320 0.001 0.000 0.219 84 A C 1.892 179.478 177.584 0.004 0.000 1.176 84 A CA 2.139 54.225 52.037 0.082 0.000 0.631 84 A CB -0.866 18.352 19.000 0.363 0.000 0.814 84 A HN 0.469 nan 8.150 nan 0.000 0.446 85 D N -1.224 119.098 120.400 -0.131 0.000 2.078 85 D HA -0.179 4.461 4.640 0.001 0.000 0.193 85 D C 1.789 178.103 176.300 0.024 0.000 0.990 85 D CA 1.419 55.382 54.000 -0.062 0.000 0.827 85 D CB -0.293 40.340 40.800 -0.277 0.000 0.975 85 D HN 0.545 nan 8.370 nan 0.000 0.451 86 W N 0.563 121.761 121.300 -0.170 0.000 2.342 86 W HA -0.082 4.578 4.660 0.000 0.000 0.297 86 W C 2.251 178.613 176.519 -0.262 0.000 1.213 86 W CA 0.139 57.332 57.345 -0.254 0.000 1.251 86 W CB -1.525 27.712 29.460 -0.371 0.000 1.136 86 W HN 0.144 nan 8.180 nan 0.000 0.526 87 L N -0.330 120.820 121.223 -0.122 0.000 2.081 87 L HA -0.232 4.108 4.340 0.001 0.000 0.212 87 L C 1.997 178.609 176.870 -0.430 0.000 1.080 87 L CA 2.053 56.666 54.840 -0.379 0.000 0.754 87 L CB -0.903 40.744 42.059 -0.687 0.000 0.893 87 L HN -0.179 nan 8.230 nan 0.000 0.433 88 F N -2.441 117.555 119.950 0.075 0.000 2.582 88 F HA 0.113 4.640 4.527 0.001 0.000 0.290 88 F C 2.305 178.144 175.800 0.065 0.000 1.115 88 F CA 0.802 58.842 58.000 0.067 0.000 1.445 88 F CB -1.282 37.759 39.000 0.068 0.000 1.126 88 F HN -0.147 nan 8.300 nan 0.000 0.574 89 T N -0.255 114.424 114.554 0.209 0.000 2.701 89 T HA -0.148 4.203 4.350 0.001 0.000 0.263 89 T C 2.216 176.949 174.700 0.055 0.000 1.040 89 T CA 2.287 64.472 62.100 0.143 0.000 1.147 89 T CB -0.593 68.369 68.868 0.157 0.000 0.865 89 T HN 0.372 nan 8.240 nan 0.000 0.426 90 T N 0.805 115.341 114.554 -0.030 0.000 2.759 90 T HA -0.070 4.281 4.350 0.001 0.000 0.269 90 T C -0.825 173.941 174.700 0.111 0.000 1.042 90 T CA 0.918 62.979 62.100 -0.066 0.000 1.140 90 T CB -1.641 67.047 68.868 -0.301 0.000 0.864 90 T HN 0.329 nan 8.240 nan 0.000 0.455 91 P HA 0.090 nan 4.420 nan 0.000 0.216 91 P C 1.715 179.089 177.300 0.123 0.000 1.153 91 P CA 0.653 63.825 63.100 0.120 0.000 0.848 91 P CB -0.205 31.561 31.700 0.110 0.000 0.787 92 L N -1.532 119.759 121.223 0.114 0.000 1.994 92 L HA -0.174 4.166 4.340 0.001 0.000 0.208 92 L C 2.231 179.156 176.870 0.091 0.000 1.071 92 L CA 1.181 56.083 54.840 0.102 0.000 0.745 92 L CB -1.167 40.955 42.059 0.104 0.000 0.892 92 L HN -0.036 nan 8.230 nan 0.000 0.431 93 L N -0.644 120.609 121.223 0.050 0.000 2.013 93 L HA -0.268 4.073 4.340 0.001 0.000 0.212 93 L C 2.512 179.428 176.870 0.077 0.000 1.073 93 L CA 1.713 56.520 54.840 -0.056 0.000 0.753 93 L CB -1.234 40.743 42.059 -0.137 0.000 0.890 93 L HN 0.180 nan 8.230 nan 0.000 0.432 94 L N -1.422 119.886 121.223 0.142 0.000 2.042 94 L HA -0.204 4.136 4.340 0.001 0.000 0.210 94 L C 2.419 179.409 176.870 0.200 0.000 1.076 94 L CA 1.319 56.248 54.840 0.148 0.000 0.749 94 L CB -1.013 41.133 42.059 0.145 0.000 0.893 94 L HN 0.176 nan 8.230 nan 0.000 0.432 95 L N -0.686 120.634 121.223 0.161 0.000 2.079 95 L HA -0.232 4.109 4.340 0.001 0.000 0.210 95 L C 2.225 179.187 176.870 0.152 0.000 1.081 95 L CA 1.639 56.559 54.840 0.135 0.000 0.752 95 L CB -0.878 41.233 42.059 0.086 0.000 0.896 95 L HN 0.304 nan 8.230 nan 0.000 0.433 96 D N -0.937 119.589 120.400 0.209 0.000 2.087 96 D HA -0.179 4.461 4.640 0.001 0.000 0.192 96 D C 2.214 178.760 176.300 0.411 0.000 0.993 96 D CA 1.102 55.298 54.000 0.325 0.000 0.828 96 D CB -0.096 40.972 40.800 0.447 0.000 0.968 96 D HN 0.111 nan 8.370 nan 0.000 0.448 97 L N 1.013 122.510 121.223 0.457 0.000 2.081 97 L HA -0.167 4.174 4.340 0.001 0.000 0.212 97 L C 2.425 179.575 176.870 0.467 0.000 1.080 97 L CA 1.419 56.595 54.840 0.560 0.000 0.754 97 L CB -1.388 41.031 42.059 0.600 0.000 0.893 97 L HN -0.038 nan 8.230 nan 0.000 0.433 98 A N -0.975 122.086 122.820 0.402 0.000 1.873 98 A HA -0.130 4.190 4.320 0.001 0.000 0.215 98 A C 2.321 179.864 177.584 -0.069 0.000 1.186 98 A CA 1.293 53.379 52.037 0.081 0.000 0.616 98 A CB -0.606 18.503 19.000 0.183 0.000 0.823 98 A HN 0.361 nan 8.150 nan 0.000 0.442 99 L N -1.041 120.181 121.223 -0.002 0.000 2.012 99 L HA -0.200 4.140 4.340 0.001 0.000 0.210 99 L C 2.606 179.492 176.870 0.027 0.000 1.073 99 L CA 1.471 56.253 54.840 -0.096 0.000 0.748 99 L CB -0.748 41.097 42.059 -0.356 0.000 0.891 99 L HN 0.450 nan 8.230 nan 0.000 0.431 100 L N -0.353 121.021 121.223 0.252 0.000 2.043 100 L HA -0.196 4.145 4.340 0.001 0.000 0.212 100 L C 2.145 179.025 176.870 0.018 0.000 1.075 100 L CA 1.686 56.706 54.840 0.301 0.000 0.752 100 L CB -0.360 41.886 42.059 0.311 0.000 0.891 100 L HN 0.001 nan 8.230 nan 0.000 0.432 101 V N -0.994 118.821 119.914 -0.166 0.000 3.647 101 V HA 0.099 4.220 4.120 0.001 0.000 0.279 101 V C 0.101 175.983 176.094 -0.353 0.000 1.314 101 V CA 0.696 62.762 62.300 -0.391 0.000 1.125 101 V CB -0.697 30.655 31.823 -0.786 0.000 0.907 101 V HN 0.756 nan 8.190 nan 0.000 0.434 102 D N 0.713 120.962 120.400 -0.253 0.000 2.760 102 D HA -0.146 4.495 4.640 0.001 0.000 0.244 102 D C 0.280 176.421 176.300 -0.265 0.000 1.123 102 D CA 0.836 54.712 54.000 -0.206 0.000 0.719 102 D CB -0.832 39.879 40.800 -0.148 0.000 1.045 102 D HN 0.694 nan 8.370 nan 0.000 0.426 103 A N 0.640 123.250 122.820 -0.350 0.000 2.346 103 A HA 0.406 4.727 4.320 0.001 0.000 0.252 103 A C 0.614 178.111 177.584 -0.146 0.000 1.089 103 A CA -0.267 51.565 52.037 -0.342 0.000 0.797 103 A CB 0.551 19.269 19.000 -0.470 0.000 1.047 103 A HN 0.241 nan 8.150 nan 0.000 0.494 104 D N 0.056 120.406 120.400 -0.084 0.000 2.358 104 D HA 0.159 4.799 4.640 0.001 0.000 0.244 104 D C 1.125 177.428 176.300 0.005 0.000 1.163 104 D CA -0.046 53.936 54.000 -0.030 0.000 0.945 104 D CB 0.672 41.468 40.800 -0.007 0.000 1.152 104 D HN 0.603 nan 8.370 nan 0.000 0.451 105 Q N 0.520 120.325 119.800 0.009 0.000 2.079 105 Q HA -0.063 4.277 4.340 0.001 0.000 0.200 105 Q C 2.022 178.049 176.000 0.045 0.000 0.974 105 Q CA 1.237 57.055 55.803 0.024 0.000 0.840 105 Q CB -0.153 28.594 28.738 0.015 0.000 0.898 105 Q HN 0.661 nan 8.270 nan 0.000 0.430 106 G N 0.393 109.220 108.800 0.044 0.000 2.446 106 G HA2 -0.341 3.619 3.960 0.001 0.000 0.217 106 G HA3 -0.341 3.619 3.960 0.001 0.000 0.217 106 G C 1.458 176.411 174.900 0.088 0.000 1.168 106 G CA 1.505 46.639 45.100 0.057 0.000 0.771 106 G HN 0.407 nan 8.290 nan 0.000 0.551 107 T N 0.279 114.897 114.554 0.106 0.000 2.867 107 T HA -0.016 4.335 4.350 0.001 0.000 0.268 107 T C 2.446 177.256 174.700 0.184 0.000 1.057 107 T CA 1.175 63.374 62.100 0.164 0.000 1.136 107 T CB -0.248 68.737 68.868 0.196 0.000 0.874 107 T HN 0.293 nan 8.240 nan 0.000 0.466 108 I N 0.751 121.412 120.570 0.152 0.000 2.163 108 I HA -0.063 4.108 4.170 0.001 0.000 0.240 108 I C 2.427 178.616 176.117 0.120 0.000 1.081 108 I CA 0.996 62.387 61.300 0.152 0.000 1.353 108 I CB -0.551 37.514 38.000 0.109 0.000 1.054 108 I HN 0.277 nan 8.210 nan 0.000 0.407 109 L N 1.540 122.818 121.223 0.091 0.000 2.042 109 L HA -0.183 4.157 4.340 0.001 0.000 0.210 109 L C 2.519 179.436 176.870 0.078 0.000 1.076 109 L CA 2.145 57.029 54.840 0.073 0.000 0.749 109 L CB -0.941 41.150 42.059 0.054 0.000 0.893 109 L HN 0.206 nan 8.230 nan 0.000 0.432 110 A N -0.519 122.361 122.820 0.099 0.000 1.858 110 A HA -0.145 4.175 4.320 0.001 0.000 0.216 110 A C 2.173 179.842 177.584 0.143 0.000 1.190 110 A CA 1.809 53.912 52.037 0.110 0.000 0.617 110 A CB -0.859 18.240 19.000 0.165 0.000 0.827 110 A HN 0.425 nan 8.150 nan 0.000 0.443 111 L N -0.153 121.177 121.223 0.178 0.000 2.012 111 L HA -0.148 4.193 4.340 0.001 0.000 0.210 111 L C 2.691 179.638 176.870 0.128 0.000 1.073 111 L CA 1.621 56.561 54.840 0.166 0.000 0.748 111 L CB -1.363 40.765 42.059 0.116 0.000 0.891 111 L HN 0.263 nan 8.230 nan 0.000 0.431 112 V N -0.104 119.876 119.914 0.110 0.000 2.358 112 V HA -0.172 3.948 4.120 0.001 0.000 0.246 112 V C 2.661 178.794 176.094 0.065 0.000 1.047 112 V CA 1.701 64.056 62.300 0.091 0.000 1.035 112 V CB -1.210 30.664 31.823 0.086 0.000 0.658 112 V HN 0.543 nan 8.190 nan 0.000 0.452 113 G N -0.342 108.489 108.800 0.052 0.000 2.418 113 G HA2 -0.215 3.745 3.960 0.001 0.000 0.217 113 G HA3 -0.215 3.745 3.960 0.001 0.000 0.217 113 G C 1.750 176.653 174.900 0.006 0.000 1.158 113 G CA 1.075 46.188 45.100 0.021 0.000 0.771 113 G HN 0.607 nan 8.290 nan 0.000 0.545 114 A N 0.549 123.379 122.820 0.018 0.000 1.930 114 A HA -0.058 4.263 4.320 0.001 0.000 0.217 114 A C 2.101 179.709 177.584 0.041 0.000 1.175 114 A CA 1.961 54.003 52.037 0.008 0.000 0.627 114 A CB -0.490 18.551 19.000 0.068 0.000 0.815 114 A HN 0.375 nan 8.150 nan 0.000 0.443 115 D N -0.248 120.195 120.400 0.072 0.000 2.097 115 D HA -0.115 4.525 4.640 0.001 0.000 0.195 115 D C 2.083 178.388 176.300 0.009 0.000 0.989 115 D CA 1.606 55.647 54.000 0.069 0.000 0.827 115 D CB -0.318 40.547 40.800 0.108 0.000 0.966 115 D HN 0.349 nan 8.370 nan 0.000 0.456 116 G N 1.129 109.931 108.800 0.002 0.000 2.440 116 G HA2 -0.212 3.749 3.960 0.001 0.000 0.218 116 G HA3 -0.212 3.749 3.960 0.001 0.000 0.218 116 G C 1.980 176.859 174.900 -0.035 0.000 1.154 116 G CA 0.493 45.577 45.100 -0.027 0.000 0.767 116 G HN 0.345 nan 8.290 nan 0.000 0.552 117 I N 0.297 120.852 120.570 -0.025 0.000 2.226 117 I HA -0.186 3.985 4.170 0.001 0.000 0.245 117 I C 2.771 178.868 176.117 -0.032 0.000 1.100 117 I CA 1.284 62.566 61.300 -0.029 0.000 1.374 117 I CB -0.197 37.786 38.000 -0.028 0.000 1.057 117 I HN 0.252 nan 8.210 nan 0.000 0.413 118 M N 0.725 120.307 119.600 -0.031 0.000 2.086 118 M HA -0.227 4.254 4.480 0.001 0.000 0.261 118 M C 2.218 178.484 176.300 -0.057 0.000 1.067 118 M CA 1.999 57.268 55.300 -0.052 0.000 1.116 118 M CB 0.077 32.651 32.600 -0.043 0.000 1.348 118 M HN 0.078 nan 8.290 nan 0.000 0.407 119 I N 0.167 120.712 120.570 -0.041 0.000 2.277 119 I HA -0.084 4.087 4.170 0.001 0.000 0.243 119 I C 2.718 178.838 176.117 0.005 0.000 1.094 119 I CA 1.518 62.832 61.300 0.024 0.000 1.393 119 I CB -2.304 35.706 38.000 0.016 0.000 1.078 119 I HN 0.405 nan 8.210 nan 0.000 0.417 120 G N 0.362 109.127 108.800 -0.057 0.000 2.476 120 G HA2 -0.283 3.677 3.960 0.001 0.000 0.218 120 G HA3 -0.283 3.677 3.960 0.001 0.000 0.218 120 G C 1.744 176.534 174.900 -0.184 0.000 1.164 120 G CA 1.618 46.650 45.100 -0.113 0.000 0.768 120 G HN 0.299 nan 8.290 nan 0.000 0.560 121 T N 0.443 114.914 114.554 -0.139 0.000 2.867 121 T HA 0.022 4.372 4.350 0.001 0.000 0.268 121 T C 2.446 177.043 174.700 -0.173 0.000 1.057 121 T CA 1.570 63.584 62.100 -0.143 0.000 1.136 121 T CB -0.429 68.465 68.868 0.042 0.000 0.874 121 T HN 0.361 nan 8.240 nan 0.000 0.466 122 G N 1.327 110.053 108.800 -0.122 0.000 2.404 122 G HA2 -0.127 3.834 3.960 0.001 0.000 0.215 122 G HA3 -0.127 3.834 3.960 0.001 0.000 0.215 122 G C 1.499 176.239 174.900 -0.267 0.000 1.174 122 G CA 0.824 45.851 45.100 -0.122 0.000 0.780 122 G HN 0.438 nan 8.290 nan 0.000 0.537 123 L N 0.958 121.978 121.223 -0.339 0.000 1.989 123 L HA -0.040 4.300 4.340 0.001 0.000 0.211 123 L C 2.901 179.463 176.870 -0.514 0.000 1.071 123 L CA 1.555 55.985 54.840 -0.684 0.000 0.749 123 L CB -0.837 40.995 42.059 -0.378 0.000 0.890 123 L HN 0.083 nan 8.230 nan 0.000 0.431 124 V N 0.502 120.119 119.914 -0.496 0.000 2.250 124 V HA -0.332 3.789 4.120 0.001 0.000 0.250 124 V C 2.619 178.353 176.094 -0.600 0.000 1.060 124 V CA 2.157 64.067 62.300 -0.650 0.000 1.030 124 V CB -1.622 29.546 31.823 -1.093 0.000 0.643 124 V HN 0.686 nan 8.190 nan 0.000 0.445 125 G N -1.048 107.447 108.800 -0.508 0.000 2.450 125 G HA2 -0.193 3.768 3.960 0.001 0.000 0.220 125 G HA3 -0.193 3.768 3.960 0.001 0.000 0.220 125 G C 1.643 176.543 174.900 0.000 0.000 1.130 125 G CA 0.983 46.006 45.100 -0.128 0.000 0.760 125 G HN 0.669 nan 8.290 nan 0.000 0.557 126 A N 0.075 122.853 122.820 -0.069 0.000 2.066 126 A HA 0.306 4.626 4.320 0.001 0.000 0.218 126 A C 2.147 179.713 177.584 -0.031 0.000 1.157 126 A CA 0.711 52.774 52.037 0.044 0.000 0.670 126 A CB -0.118 18.796 19.000 -0.144 0.000 0.804 126 A HN 0.366 nan 8.150 nan 0.000 0.453 127 L N -0.477 120.676 121.223 -0.117 0.000 2.640 127 L HA 0.095 4.435 4.340 0.001 0.000 0.230 127 L C 0.118 176.974 176.870 -0.023 0.000 1.123 127 L CA -0.159 54.642 54.840 -0.065 0.000 0.900 127 L CB -0.157 41.824 42.059 -0.129 0.000 1.146 127 L HN 0.048 nan 8.230 nan 0.000 0.484 128 T N 0.995 115.531 114.554 -0.030 0.000 2.817 128 T HA 0.032 4.383 4.350 0.001 0.000 0.295 128 T C 1.190 175.956 174.700 0.111 0.000 0.958 128 T CA 0.133 62.273 62.100 0.066 0.000 1.157 128 T CB 0.977 69.950 68.868 0.176 0.000 0.898 128 T HN 0.196 nan 8.240 nan 0.000 0.536 129 K N 1.807 122.300 120.400 0.156 0.000 2.288 129 K HA 0.031 4.352 4.320 0.001 0.000 0.201 129 K C 0.507 177.237 176.600 0.216 0.000 1.048 129 K CA 0.433 56.843 56.287 0.205 0.000 0.956 129 K CB 0.261 32.855 32.500 0.157 0.000 0.746 129 K HN 0.345 nan 8.250 nan 0.000 0.461 130 V N 2.729 122.746 119.914 0.173 0.000 2.356 130 V HA -0.049 4.071 4.120 0.001 0.000 0.258 130 V C 0.765 176.903 176.094 0.073 0.000 1.065 130 V CA -0.215 62.123 62.300 0.064 0.000 0.935 130 V CB -0.132 31.593 31.823 -0.163 0.000 1.061 130 V HN 0.224 nan 8.190 nan 0.000 0.484 131 Y N 4.470 124.800 120.300 0.050 0.000 2.096 131 Y HA -0.375 4.176 4.550 0.001 0.000 0.276 131 Y C 2.647 178.622 175.900 0.125 0.000 1.209 131 Y CA 2.515 60.658 58.100 0.071 0.000 1.137 131 Y CB -0.186 38.400 38.460 0.211 0.000 0.956 131 Y HN 0.623 nan 8.280 nan 0.000 0.506 132 S N -0.918 114.815 115.700 0.056 0.000 2.359 132 S HA -0.259 4.212 4.470 0.001 0.000 0.222 132 S C 1.930 176.616 174.600 0.144 0.000 1.038 132 S CA 1.797 60.017 58.200 0.033 0.000 1.051 132 S CB -0.807 62.324 63.200 -0.115 0.000 0.944 132 S HN 0.587 nan 8.310 nan 0.000 0.433 133 Y N 1.924 122.276 120.300 0.086 0.000 2.193 133 Y HA -0.042 4.509 4.550 0.001 0.000 0.285 133 Y C 2.494 178.424 175.900 0.049 0.000 1.166 133 Y CA 0.961 59.087 58.100 0.044 0.000 1.181 133 Y CB -1.057 37.460 38.460 0.094 0.000 0.976 133 Y HN 0.307 nan 8.280 nan 0.000 0.520 134 R N -0.966 119.614 120.500 0.135 0.000 2.204 134 R HA -0.229 4.111 4.340 0.001 0.000 0.253 134 R C 1.796 178.023 176.300 -0.122 0.000 1.172 134 R CA 1.912 57.994 56.100 -0.029 0.000 0.994 134 R CB -0.715 29.321 30.300 -0.440 0.000 0.874 134 R HN 0.300 nan 8.270 nan 0.000 0.462 135 F N -0.849 119.189 119.950 0.146 0.000 2.512 135 F HA -0.032 4.496 4.527 0.001 0.000 0.296 135 F C 2.191 178.105 175.800 0.190 0.000 1.110 135 F CA 0.330 58.431 58.000 0.169 0.000 1.446 135 F CB -0.198 38.808 39.000 0.009 0.000 1.092 135 F HN -0.229 nan 8.300 nan 0.000 0.554 136 V N -0.881 119.129 119.914 0.158 0.000 2.244 136 V HA -0.294 3.826 4.120 0.001 0.000 0.244 136 V C 2.055 178.095 176.094 -0.089 0.000 1.042 136 V CA 1.773 64.038 62.300 -0.058 0.000 1.006 136 V CB -0.885 30.724 31.823 -0.357 0.000 0.641 136 V HN 0.393 nan 8.190 nan 0.000 0.446 137 W N -0.980 120.336 121.300 0.027 0.000 2.321 137 W HA -0.266 4.394 4.660 0.000 0.000 0.306 137 W C 2.484 178.937 176.519 -0.110 0.000 1.217 137 W CA 1.390 58.696 57.345 -0.065 0.000 1.257 137 W CB -0.685 28.714 29.460 -0.103 0.000 1.145 137 W HN 0.397 nan 8.180 nan 0.000 0.509 138 W N 1.260 122.499 121.300 -0.100 0.000 2.338 138 W HA -0.279 4.382 4.660 0.001 0.000 0.304 138 W C 2.356 178.823 176.519 -0.087 0.000 1.212 138 W CA 3.017 60.188 57.345 -0.291 0.000 1.264 138 W CB -0.703 28.577 29.460 -0.300 0.000 1.142 138 W HN -0.118 nan 8.180 nan 0.000 0.512 139 A N 0.580 123.503 122.820 0.172 0.000 1.845 139 A HA -0.196 4.124 4.320 0.001 0.000 0.215 139 A C 2.028 179.506 177.584 -0.177 0.000 1.195 139 A CA 2.221 54.238 52.037 -0.033 0.000 0.616 139 A CB -1.157 17.944 19.000 0.169 0.000 0.832 139 A HN 0.381 nan 8.150 nan 0.000 0.443 140 I N -0.429 120.088 120.570 -0.089 0.000 2.208 140 I HA -0.263 3.908 4.170 0.001 0.000 0.245 140 I C 2.852 178.907 176.117 -0.103 0.000 1.097 140 I CA 1.614 62.869 61.300 -0.075 0.000 1.363 140 I CB -0.336 37.655 38.000 -0.014 0.000 1.051 140 I HN 0.432 nan 8.210 nan 0.000 0.413 141 S N 0.224 115.844 115.700 -0.133 0.000 2.359 141 S HA -0.213 4.258 4.470 0.001 0.000 0.224 141 S C 2.090 176.533 174.600 -0.260 0.000 1.035 141 S CA 2.367 60.458 58.200 -0.182 0.000 1.018 141 S CB -0.412 62.648 63.200 -0.233 0.000 0.876 141 S HN 0.451 nan 8.310 nan 0.000 0.448 142 T N 1.979 116.254 114.554 -0.465 0.000 2.833 142 T HA 0.044 4.394 4.350 0.001 0.000 0.269 142 T C 2.036 176.591 174.700 -0.242 0.000 1.054 142 T CA 1.204 63.023 62.100 -0.469 0.000 1.135 142 T CB -0.664 67.671 68.868 -0.888 0.000 0.869 142 T HN 0.541 nan 8.240 nan 0.000 0.466 143 A N 1.663 124.365 122.820 -0.197 0.000 1.877 143 A HA 0.142 4.463 4.320 0.001 0.000 0.216 143 A C 2.699 180.272 177.584 -0.019 0.000 1.186 143 A CA 1.827 53.810 52.037 -0.090 0.000 0.620 143 A CB -1.241 17.712 19.000 -0.077 0.000 0.822 143 A HN 0.500 nan 8.150 nan 0.000 0.443 144 A N -0.562 122.240 122.820 -0.030 0.000 1.917 144 A HA -0.221 4.100 4.320 0.001 0.000 0.219 144 A C 2.302 179.942 177.584 0.094 0.000 1.182 144 A CA 2.113 54.167 52.037 0.029 0.000 0.633 144 A CB -0.595 18.399 19.000 -0.010 0.000 0.819 144 A HN 0.654 nan 8.150 nan 0.000 0.448 145 M N -0.594 119.028 119.600 0.037 0.000 2.117 145 M HA -0.123 4.357 4.480 0.001 0.000 0.262 145 M C 1.972 178.325 176.300 0.088 0.000 1.065 145 M CA 1.737 57.091 55.300 0.090 0.000 1.114 145 M CB -0.306 32.323 32.600 0.049 0.000 1.361 145 M HN 0.432 nan 8.290 nan 0.000 0.408 146 L N -0.765 120.490 121.223 0.053 0.000 2.042 146 L HA -0.255 4.086 4.340 0.001 0.000 0.210 146 L C 2.557 179.480 176.870 0.088 0.000 1.076 146 L CA 1.598 56.472 54.840 0.056 0.000 0.749 146 L CB -0.982 41.095 42.059 0.030 0.000 0.893 146 L HN 0.382 nan 8.230 nan 0.000 0.432 147 Y N 0.709 121.019 120.300 0.017 0.000 2.128 147 Y HA -0.285 4.265 4.550 0.001 0.000 0.284 147 Y C 2.379 178.324 175.900 0.076 0.000 1.154 147 Y CA 1.674 59.793 58.100 0.033 0.000 1.149 147 Y CB -0.148 38.310 38.460 -0.005 0.000 0.976 147 Y HN 0.014 nan 8.280 nan 0.000 0.505 148 I N -0.255 120.375 120.570 0.101 0.000 2.179 148 I HA -0.342 3.829 4.170 0.001 0.000 0.242 148 I C 2.227 178.232 176.117 -0.187 0.000 1.088 148 I CA 1.481 62.763 61.300 -0.030 0.000 1.357 148 I CB -0.450 37.571 38.000 0.036 0.000 1.051 148 I HN 0.239 nan 8.210 nan 0.000 0.409 149 L N -0.798 120.344 121.223 -0.134 0.000 2.201 149 L HA -0.233 4.107 4.340 0.001 0.000 0.212 149 L C 2.582 179.391 176.870 -0.101 0.000 1.105 149 L CA 1.161 55.894 54.840 -0.177 0.000 0.775 149 L CB -0.762 41.228 42.059 -0.114 0.000 0.913 149 L HN 0.259 nan 8.230 nan 0.000 0.440 150 Y N 0.569 120.782 120.300 -0.145 0.000 2.109 150 Y HA -0.229 4.321 4.550 0.001 0.000 0.285 150 Y C 2.452 178.340 175.900 -0.021 0.000 1.131 150 Y CA 1.788 59.877 58.100 -0.018 0.000 1.121 150 Y CB -0.270 38.147 38.460 -0.073 0.000 0.987 150 Y HN -0.175 nan 8.280 nan 0.000 0.495 151 V N 0.644 120.510 119.914 -0.080 0.000 2.407 151 V HA -0.323 3.797 4.120 0.001 0.000 0.248 151 V C 2.393 178.325 176.094 -0.270 0.000 1.055 151 V CA 1.980 64.190 62.300 -0.150 0.000 1.049 151 V CB -0.790 30.904 31.823 -0.215 0.000 0.662 151 V HN 0.449 nan 8.190 nan 0.000 0.455 152 L N -1.646 119.332 121.223 -0.409 0.000 2.072 152 L HA -0.117 4.223 4.340 0.001 0.000 0.205 152 L C 2.328 179.103 176.870 -0.158 0.000 1.079 152 L CA 1.664 56.200 54.840 -0.507 0.000 0.752 152 L CB -0.527 41.227 42.059 -0.508 0.000 0.906 152 L HN 0.318 nan 8.230 nan 0.000 0.436 153 F N 0.017 119.739 119.950 -0.380 0.000 2.098 153 F HA -0.190 4.338 4.527 0.001 0.000 0.294 153 F C 2.036 177.510 175.800 -0.544 0.000 1.107 153 F CA 1.629 59.317 58.000 -0.521 0.000 1.234 153 F CB -0.078 38.398 39.000 -0.872 0.000 1.002 153 F HN -0.144 nan 8.300 nan 0.000 0.472 154 F N -0.199 119.709 119.950 -0.070 0.000 2.243 154 F HA 0.222 4.750 4.527 0.001 0.000 0.287 154 F C 2.641 178.377 175.800 -0.106 0.000 1.067 154 F CA 0.918 58.829 58.000 -0.148 0.000 1.304 154 F CB -1.522 37.302 39.000 -0.294 0.000 1.087 154 F HN -0.038 nan 8.300 nan 0.000 0.513 155 G N 0.370 109.227 108.800 0.094 0.000 2.514 155 G HA2 -0.270 3.690 3.960 0.001 0.000 0.217 155 G HA3 -0.270 3.690 3.960 0.001 0.000 0.217 155 G C 1.620 176.645 174.900 0.208 0.000 1.198 155 G CA 1.034 46.225 45.100 0.151 0.000 0.780 155 G HN 0.160 nan 8.290 nan 0.000 0.565 156 F N 1.481 121.360 119.950 -0.118 0.000 2.113 156 F HA 0.000 4.528 4.527 0.001 0.000 0.297 156 F C 3.157 178.695 175.800 -0.437 0.000 1.103 156 F CA 1.373 59.206 58.000 -0.278 0.000 1.248 156 F CB -1.163 37.715 39.000 -0.203 0.000 0.999 156 F HN 0.068 nan 8.300 nan 0.000 0.475 157 T N -1.086 113.463 114.554 -0.009 0.000 2.665 157 T HA -0.266 4.085 4.350 0.001 0.000 0.268 157 T C 2.345 176.970 174.700 -0.125 0.000 1.035 157 T CA 1.899 63.973 62.100 -0.044 0.000 1.151 157 T CB -0.710 68.071 68.868 -0.145 0.000 0.862 157 T HN 0.231 nan 8.240 nan 0.000 0.438 158 S N 0.219 115.872 115.700 -0.079 0.000 2.383 158 S HA -0.140 4.330 4.470 0.001 0.000 0.229 158 S C 2.039 176.572 174.600 -0.113 0.000 1.030 158 S CA 1.539 59.702 58.200 -0.063 0.000 1.002 158 S CB -0.213 62.978 63.200 -0.014 0.000 0.829 158 S HN 0.320 nan 8.310 nan 0.000 0.467 159 K N 1.057 121.352 120.400 -0.175 0.000 2.155 159 K HA 0.229 4.550 4.320 0.001 0.000 0.203 159 K C 1.816 178.248 176.600 -0.279 0.000 1.052 159 K CA 1.141 57.284 56.287 -0.239 0.000 0.948 159 K CB -0.511 31.778 32.500 -0.352 0.000 0.728 159 K HN 0.339 nan 8.250 nan 0.000 0.448 160 A N -0.006 122.604 122.820 -0.351 0.000 2.119 160 A HA -0.005 4.316 4.320 0.001 0.000 0.216 160 A C 1.639 179.131 177.584 -0.154 0.000 1.152 160 A CA 0.979 52.829 52.037 -0.312 0.000 0.708 160 A CB -0.274 18.457 19.000 -0.448 0.000 0.805 160 A HN 0.237 nan 8.150 nan 0.000 0.460 161 E N 0.390 120.517 120.200 -0.121 0.000 2.409 161 E HA -0.086 4.264 4.350 0.001 0.000 0.198 161 E C 1.996 178.557 176.600 -0.064 0.000 1.024 161 E CA 1.135 57.493 56.400 -0.071 0.000 0.861 161 E CB -0.177 29.489 29.700 -0.056 0.000 0.788 161 E HN 0.737 nan 8.360 nan 0.000 0.521 162 S N -1.261 114.390 115.700 -0.081 0.000 2.535 162 S HA 0.162 4.633 4.470 0.001 0.000 0.214 162 S C 0.815 175.377 174.600 -0.062 0.000 0.980 162 S CA -0.334 57.826 58.200 -0.066 0.000 0.907 162 S CB 0.159 63.316 63.200 -0.071 0.000 0.790 162 S HN -0.063 nan 8.310 nan 0.000 0.510 163 M N 2.674 122.230 119.600 -0.072 0.000 2.267 163 M HA 0.379 4.859 4.480 0.001 0.000 0.303 163 M C 0.608 176.887 176.300 -0.035 0.000 1.164 163 M CA -0.491 54.776 55.300 -0.056 0.000 1.060 163 M CB 0.480 33.038 32.600 -0.070 0.000 1.455 163 M HN 0.376 nan 8.290 nan 0.000 0.483 164 R N 1.975 122.462 120.500 -0.021 0.000 2.679 164 R HA 0.136 4.476 4.340 0.001 0.000 0.268 164 R C -1.806 174.487 176.300 -0.011 0.000 1.044 164 R CA -0.739 55.354 56.100 -0.011 0.000 1.105 164 R CB -0.314 29.986 30.300 -0.001 0.000 0.989 164 R HN 0.338 nan 8.270 nan 0.000 0.447 165 P HA -0.274 nan 4.420 nan 0.000 0.218 165 P C 0.423 177.719 177.300 -0.006 0.000 1.152 165 P CA 1.708 64.803 63.100 -0.008 0.000 0.857 165 P CB 0.070 31.766 31.700 -0.007 0.000 0.787 166 E N -0.467 119.730 120.200 -0.004 0.000 2.058 166 E HA -0.122 4.229 4.350 0.001 0.000 0.194 166 E C 2.167 178.758 176.600 -0.015 0.000 0.997 166 E CA 1.259 57.654 56.400 -0.007 0.000 0.801 166 E CB -0.452 29.249 29.700 0.003 0.000 0.746 166 E HN 0.064 nan 8.360 nan 0.000 0.450 167 V N 1.235 121.143 119.914 -0.011 0.000 2.270 167 V HA -0.274 3.846 4.120 0.001 0.000 0.245 167 V C 2.341 178.451 176.094 0.027 0.000 1.043 167 V CA 1.835 64.130 62.300 -0.009 0.000 1.014 167 V CB -0.827 30.986 31.823 -0.016 0.000 0.645 167 V HN 0.337 nan 8.190 nan 0.000 0.447 168 A N 0.924 123.751 122.820 0.012 0.000 1.917 168 A HA -0.263 4.057 4.320 0.001 0.000 0.219 168 A C 2.526 180.154 177.584 0.074 0.000 1.182 168 A CA 2.810 54.869 52.037 0.036 0.000 0.633 168 A CB -0.812 18.188 19.000 -0.001 0.000 0.819 168 A HN 0.704 nan 8.150 nan 0.000 0.448 169 S N -1.303 114.412 115.700 0.025 0.000 2.377 169 S HA -0.115 4.355 4.470 0.001 0.000 0.223 169 S C 1.896 176.483 174.600 -0.022 0.000 1.030 169 S CA 1.634 59.834 58.200 -0.000 0.000 0.970 169 S CB -1.159 62.032 63.200 -0.015 0.000 0.830 169 S HN 0.490 nan 8.310 nan 0.000 0.473 170 T N 2.324 116.863 114.554 -0.026 0.000 2.652 170 T HA -0.048 4.302 4.350 0.001 0.000 0.267 170 T C 1.324 175.974 174.700 -0.083 0.000 1.039 170 T CA 1.559 63.613 62.100 -0.078 0.000 1.153 170 T CB -0.719 68.086 68.868 -0.105 0.000 0.863 170 T HN 0.421 nan 8.240 nan 0.000 0.428 171 F N 2.864 122.742 119.950 -0.120 0.000 2.043 171 F HA -0.225 4.302 4.527 0.001 0.000 0.297 171 F C 2.186 177.926 175.800 -0.100 0.000 1.118 171 F CA 1.522 59.465 58.000 -0.095 0.000 1.202 171 F CB -0.318 38.644 39.000 -0.062 0.000 0.965 171 F HN -0.121 nan 8.300 nan 0.000 0.482 172 K N 0.550 120.845 120.400 -0.176 0.000 2.052 172 K HA -0.218 4.103 4.320 0.001 0.000 0.215 172 K C 2.189 178.594 176.600 -0.326 0.000 1.053 172 K CA 1.912 58.037 56.287 -0.270 0.000 0.934 172 K CB -1.344 31.103 32.500 -0.088 0.000 0.717 172 K HN 0.338 nan 8.250 nan 0.000 0.450 173 V N 1.973 121.746 119.914 -0.234 0.000 2.233 173 V HA -0.260 3.861 4.120 0.001 0.000 0.247 173 V C 2.576 178.516 176.094 -0.257 0.000 1.050 173 V CA 1.784 63.965 62.300 -0.199 0.000 1.010 173 V CB -0.560 31.165 31.823 -0.163 0.000 0.637 173 V HN 0.230 nan 8.190 nan 0.000 0.444 174 L N -0.437 120.575 121.223 -0.353 0.000 2.079 174 L HA -0.234 4.106 4.340 0.001 0.000 0.210 174 L C 2.765 179.440 176.870 -0.326 0.000 1.081 174 L CA 1.967 56.583 54.840 -0.374 0.000 0.752 174 L CB -0.675 41.100 42.059 -0.474 0.000 0.896 174 L HN 0.314 nan 8.230 nan 0.000 0.433 175 R N 0.483 120.609 120.500 -0.623 0.000 2.080 175 R HA -0.181 4.159 4.340 0.001 0.000 0.236 175 R C 2.117 178.258 176.300 -0.265 0.000 1.137 175 R CA 2.015 57.749 56.100 -0.610 0.000 0.943 175 R CB -0.164 29.592 30.300 -0.907 0.000 0.846 175 R HN 0.445 nan 8.270 nan 0.000 0.431 176 N N 0.154 118.738 118.700 -0.194 0.000 2.142 176 N HA -0.124 4.616 4.740 0.001 0.000 0.186 176 N C 1.891 177.377 175.510 -0.040 0.000 1.023 176 N CA 1.248 54.258 53.050 -0.066 0.000 0.852 176 N CB -0.385 38.072 38.487 -0.051 0.000 0.998 176 N HN 0.081 nan 8.380 nan 0.000 0.424 177 V N 1.555 121.443 119.914 -0.044 0.000 2.343 177 V HA -0.215 3.905 4.120 0.001 0.000 0.247 177 V C 2.722 178.880 176.094 0.107 0.000 1.051 177 V CA 2.264 64.587 62.300 0.038 0.000 1.036 177 V CB -1.133 30.719 31.823 0.049 0.000 0.654 177 V HN 0.546 nan 8.190 nan 0.000 0.451 178 T N -2.395 112.198 114.554 0.065 0.000 2.857 178 T HA -0.111 4.240 4.350 0.001 0.000 0.266 178 T C 1.837 176.490 174.700 -0.077 0.000 1.048 178 T CA 1.486 63.596 62.100 0.017 0.000 1.139 178 T CB -0.395 68.309 68.868 -0.273 0.000 0.874 178 T HN 0.206 nan 8.240 nan 0.000 0.455 179 V N 1.504 121.350 119.914 -0.112 0.000 2.343 179 V HA -0.133 3.988 4.120 0.001 0.000 0.247 179 V C 2.937 179.048 176.094 0.028 0.000 1.051 179 V CA 1.552 63.806 62.300 -0.078 0.000 1.036 179 V CB -0.642 31.136 31.823 -0.076 0.000 0.654 179 V HN 0.425 nan 8.190 nan 0.000 0.451 180 V N -0.611 119.331 119.914 0.048 0.000 2.323 180 V HA -0.197 3.923 4.120 0.001 0.000 0.244 180 V C 2.236 178.408 176.094 0.131 0.000 1.041 180 V CA 1.702 64.042 62.300 0.067 0.000 1.025 180 V CB -0.445 31.405 31.823 0.045 0.000 0.656 180 V HN 0.402 nan 8.190 nan 0.000 0.451 181 L N -1.646 119.699 121.223 0.203 0.000 1.976 181 L HA -0.175 4.166 4.340 0.001 0.000 0.209 181 L C 2.522 179.645 176.870 0.422 0.000 1.071 181 L CA 2.033 57.041 54.840 0.281 0.000 0.746 181 L CB -0.623 41.649 42.059 0.355 0.000 0.890 181 L HN 0.365 nan 8.230 nan 0.000 0.432 182 W N 0.596 121.981 121.300 0.142 0.000 2.305 182 W HA -0.249 4.411 4.660 0.001 0.000 0.308 182 W C 3.016 179.634 176.519 0.165 0.000 1.226 182 W CA 1.652 59.070 57.345 0.121 0.000 1.253 182 W CB -1.270 28.165 29.460 -0.041 0.000 1.146 182 W HN 0.252 nan 8.180 nan 0.000 0.507 183 S N -0.603 115.287 115.700 0.317 0.000 2.507 183 S HA 0.082 4.553 4.470 0.001 0.000 0.235 183 S C 1.827 176.530 174.600 0.172 0.000 0.988 183 S CA 0.818 59.137 58.200 0.198 0.000 0.944 183 S CB -0.729 62.545 63.200 0.123 0.000 0.762 183 S HN 0.186 nan 8.310 nan 0.000 0.526 184 A N 0.520 123.426 122.820 0.143 0.000 2.067 184 A HA 0.162 4.483 4.320 0.001 0.000 0.217 184 A C 1.748 179.322 177.584 -0.018 0.000 1.156 184 A CA 0.532 52.578 52.037 0.014 0.000 0.683 184 A CB -0.758 18.182 19.000 -0.100 0.000 0.808 184 A HN 0.501 nan 8.150 nan 0.000 0.455 185 Y N 0.813 121.141 120.300 0.047 0.000 2.089 185 Y HA -0.123 4.427 4.550 0.002 0.000 0.282 185 Y C 0.028 176.099 175.900 0.284 0.000 1.139 185 Y CA 2.166 60.344 58.100 0.129 0.000 1.123 185 Y CB -1.297 37.121 38.460 -0.070 0.000 0.980 185 Y HN 0.303 nan 8.280 nan 0.000 0.493 186 P HA -0.126 nan 4.420 nan 0.000 0.221 186 P C 1.453 179.195 177.300 0.738 0.000 1.145 186 P CA 1.598 65.026 63.100 0.548 0.000 0.795 186 P CB 0.012 31.829 31.700 0.194 0.000 0.775 187 V N -0.121 120.043 119.914 0.418 0.000 2.379 187 V HA -0.127 3.993 4.120 0.001 0.000 0.243 187 V C 2.842 179.051 176.094 0.192 0.000 1.035 187 V CA 1.259 63.735 62.300 0.294 0.000 1.035 187 V CB -1.069 30.847 31.823 0.155 0.000 0.673 187 V HN -0.073 nan 8.190 nan 0.000 0.457 188 V N -0.915 119.036 119.914 0.062 0.000 2.332 188 V HA -0.297 3.823 4.120 0.001 0.000 0.248 188 V C 2.048 178.185 176.094 0.071 0.000 1.055 188 V CA 2.429 64.639 62.300 -0.150 0.000 1.038 188 V CB -0.757 30.647 31.823 -0.698 0.000 0.651 188 V HN 0.769 nan 8.190 nan 0.000 0.450 189 W N 0.210 121.653 121.300 0.238 0.000 2.338 189 W HA -0.222 4.439 4.660 0.001 0.000 0.304 189 W C 2.212 178.878 176.519 0.244 0.000 1.212 189 W CA 1.809 59.425 57.345 0.451 0.000 1.264 189 W CB -0.262 29.580 29.460 0.636 0.000 1.142 189 W HN 0.195 nan 8.180 nan 0.000 0.512 190 L N 1.316 122.838 121.223 0.499 0.000 2.083 190 L HA -0.151 4.190 4.340 0.001 0.000 0.209 190 L C 2.257 179.143 176.870 0.028 0.000 1.083 190 L CA 2.298 57.234 54.840 0.160 0.000 0.752 190 L CB -0.833 41.227 42.059 0.000 0.000 0.899 190 L HN 0.319 nan 8.230 nan 0.000 0.433 191 I N -3.888 116.702 120.570 0.033 0.000 3.603 191 I HA 0.330 4.501 4.170 0.001 0.000 0.297 191 I C 1.211 177.319 176.117 -0.016 0.000 1.269 191 I CA 0.181 61.482 61.300 0.002 0.000 1.361 191 I CB -0.868 37.130 38.000 -0.003 0.000 1.063 191 I HN 0.115 nan 8.210 nan 0.000 0.448 192 G N 1.178 109.953 108.800 -0.041 0.000 2.588 192 G HA2 0.222 4.183 3.960 0.001 0.000 0.281 192 G HA3 0.222 4.183 3.960 0.001 0.000 0.281 192 G C 0.994 175.867 174.900 -0.045 0.000 1.236 192 G CA 0.206 45.290 45.100 -0.028 0.000 0.969 192 G HN 0.335 nan 8.290 nan 0.000 0.504 193 S N -1.263 114.451 115.700 0.023 0.000 2.462 193 S HA -0.149 4.322 4.470 0.001 0.000 0.243 193 S C 1.507 176.157 174.600 0.082 0.000 1.003 193 S CA 1.863 60.106 58.200 0.071 0.000 0.970 193 S CB -0.291 62.967 63.200 0.097 0.000 0.762 193 S HN 0.711 nan 8.310 nan 0.000 0.510 194 E N 0.968 121.079 120.200 -0.148 0.000 2.358 194 E HA 0.175 4.525 4.350 0.001 0.000 0.195 194 E C 1.446 177.517 176.600 -0.881 0.000 1.010 194 E CA 0.556 56.720 56.400 -0.393 0.000 0.856 194 E CB -0.058 29.285 29.700 -0.594 0.000 0.795 194 E HN 0.704 nan 8.360 nan 0.000 0.504 195 G N 1.108 109.452 108.800 -0.760 0.000 3.392 195 G HA2 0.490 4.450 3.960 0.001 0.000 0.185 195 G HA3 0.490 4.450 3.960 0.001 0.000 0.185 195 G C -0.776 174.223 174.900 0.165 0.000 1.206 195 G CA -0.086 44.671 45.100 -0.571 0.000 0.776 195 G HN 0.153 nan 8.290 nan 0.000 0.697 196 A N 0.583 123.561 122.820 0.263 0.000 2.457 196 A HA 0.548 4.869 4.320 0.001 0.000 0.298 196 A C 0.934 178.596 177.584 0.130 0.000 1.288 196 A CA 0.377 52.561 52.037 0.245 0.000 0.956 196 A CB -0.617 18.433 19.000 0.083 0.000 1.135 196 A HN 1.354 nan 8.150 nan 0.000 0.535 197 G N 2.021 110.913 108.800 0.153 0.000 2.305 197 G HA2 0.332 4.293 3.960 0.001 0.000 0.281 197 G HA3 0.332 4.293 3.960 0.001 0.000 0.281 197 G C 0.339 175.267 174.900 0.047 0.000 1.085 197 G CA 0.026 45.176 45.100 0.083 0.000 1.211 197 G HN 0.762 nan 8.290 nan 0.000 0.421 198 I N 1.382 121.969 120.570 0.029 0.000 4.655 198 I HA 0.130 4.300 4.170 0.001 0.000 0.333 198 I C -0.360 175.762 176.117 0.007 0.000 1.312 198 I CA 0.211 61.520 61.300 0.014 0.000 1.270 198 I CB 0.942 38.946 38.000 0.006 0.000 1.318 198 I HN 0.193 nan 8.210 nan 0.000 0.456 199 V N 2.655 122.574 119.914 0.009 0.000 2.808 199 V HA 0.401 4.522 4.120 0.001 0.000 0.308 199 V C -2.442 173.666 176.094 0.023 0.000 1.099 199 V CA -1.481 60.822 62.300 0.005 0.000 0.920 199 V CB 2.081 33.895 31.823 -0.016 0.000 1.014 199 V HN -0.078 nan 8.190 nan 0.000 0.425 200 P HA 0.127 nan 4.420 nan 0.000 0.272 200 P C 0.810 178.158 177.300 0.079 0.000 1.230 200 P CA -0.287 62.846 63.100 0.055 0.000 0.788 200 P CB 1.249 32.985 31.700 0.060 0.000 0.949 201 L N 2.467 123.751 121.223 0.103 0.000 2.043 201 L HA -0.218 4.122 4.340 0.001 0.000 0.212 201 L C 2.135 179.115 176.870 0.183 0.000 1.075 201 L CA 2.013 56.943 54.840 0.151 0.000 0.752 201 L CB -1.568 40.588 42.059 0.162 0.000 0.891 201 L HN 0.485 nan 8.230 nan 0.000 0.432 202 N N -0.218 118.592 118.700 0.183 0.000 2.094 202 N HA -0.237 4.504 4.740 0.001 0.000 0.191 202 N C 1.760 177.392 175.510 0.204 0.000 1.023 202 N CA 2.130 55.333 53.050 0.255 0.000 0.857 202 N CB -0.006 38.623 38.487 0.237 0.000 1.013 202 N HN 0.411 nan 8.380 nan 0.000 0.426 203 I N 1.675 122.297 120.570 0.087 0.000 2.233 203 I HA -0.151 4.019 4.170 0.001 0.000 0.243 203 I C 2.545 178.612 176.117 -0.082 0.000 1.093 203 I CA 0.840 62.116 61.300 -0.040 0.000 1.380 203 I CB -1.646 36.332 38.000 -0.035 0.000 1.067 203 I HN 0.337 nan 8.210 nan 0.000 0.413 204 E N 1.212 121.412 120.200 -0.000 0.000 2.086 204 E HA -0.272 4.078 4.350 0.001 0.000 0.200 204 E C 1.984 178.651 176.600 0.111 0.000 1.012 204 E CA 2.669 59.083 56.400 0.022 0.000 0.812 204 E CB 0.021 29.803 29.700 0.135 0.000 0.743 204 E HN 0.412 nan 8.360 nan 0.000 0.453 205 T N 2.365 117.021 114.554 0.170 0.000 2.788 205 T HA -0.143 4.208 4.350 0.001 0.000 0.268 205 T C 1.735 176.459 174.700 0.039 0.000 1.044 205 T CA 1.100 63.319 62.100 0.197 0.000 1.139 205 T CB -0.229 68.782 68.868 0.239 0.000 0.867 205 T HN 0.214 nan 8.240 nan 0.000 0.454 206 L N 0.908 121.956 121.223 -0.291 0.000 2.056 206 L HA 0.023 4.364 4.340 0.001 0.000 0.207 206 L C 2.161 178.783 176.870 -0.412 0.000 1.078 206 L CA 1.643 56.023 54.840 -0.766 0.000 0.749 206 L CB -0.888 40.310 42.059 -1.436 0.000 0.901 206 L HN 0.326 nan 8.230 nan 0.000 0.433 207 L N -0.989 120.050 121.223 -0.308 0.000 2.017 207 L HA -0.246 4.094 4.340 0.001 0.000 0.208 207 L C 2.614 179.348 176.870 -0.226 0.000 1.073 207 L CA 1.242 55.902 54.840 -0.299 0.000 0.745 207 L CB -0.739 41.103 42.059 -0.361 0.000 0.894 207 L HN 0.131 nan 8.230 nan 0.000 0.432 208 F N -0.875 119.039 119.950 -0.061 0.000 2.216 208 F HA -0.229 4.299 4.527 0.002 0.000 0.300 208 F C 2.552 178.414 175.800 0.102 0.000 1.085 208 F CA 1.115 59.137 58.000 0.035 0.000 1.326 208 F CB -0.435 38.685 39.000 0.199 0.000 1.027 208 F HN 0.064 nan 8.300 nan 0.000 0.497 209 M N -0.140 119.603 119.600 0.239 0.000 2.086 209 M HA -0.168 4.313 4.480 0.001 0.000 0.261 209 M C 2.153 178.483 176.300 0.051 0.000 1.067 209 M CA 1.632 57.033 55.300 0.169 0.000 1.116 209 M CB -0.586 32.065 32.600 0.084 0.000 1.348 209 M HN 0.022 nan 8.290 nan 0.000 0.407 210 V N 0.781 120.672 119.914 -0.037 0.000 2.343 210 V HA -0.272 3.849 4.120 0.001 0.000 0.247 210 V C 2.504 178.598 176.094 -0.000 0.000 1.051 210 V CA 1.143 63.411 62.300 -0.053 0.000 1.036 210 V CB -0.903 30.848 31.823 -0.119 0.000 0.654 210 V HN 0.356 nan 8.190 nan 0.000 0.451 211 L N 0.162 121.378 121.223 -0.011 0.000 2.017 211 L HA -0.156 4.185 4.340 0.001 0.000 0.208 211 L C 2.211 179.201 176.870 0.200 0.000 1.073 211 L CA 1.939 56.777 54.840 -0.002 0.000 0.745 211 L CB -1.118 40.756 42.059 -0.307 0.000 0.894 211 L HN 0.333 nan 8.230 nan 0.000 0.432 212 D N -1.119 119.465 120.400 0.307 0.000 2.117 212 D HA -0.133 4.508 4.640 0.001 0.000 0.197 212 D C 2.370 178.801 176.300 0.219 0.000 0.987 212 D CA 1.164 55.387 54.000 0.372 0.000 0.829 212 D CB -0.149 40.952 40.800 0.502 0.000 0.961 212 D HN 0.142 nan 8.370 nan 0.000 0.460 213 V N 0.950 120.937 119.914 0.122 0.000 2.407 213 V HA -0.203 3.917 4.120 0.001 0.000 0.248 213 V C 2.448 178.617 176.094 0.124 0.000 1.055 213 V CA 1.621 63.968 62.300 0.079 0.000 1.049 213 V CB -0.446 31.383 31.823 0.011 0.000 0.662 213 V HN 0.138 nan 8.190 nan 0.000 0.455 214 S N 0.554 116.328 115.700 0.124 0.000 2.368 214 S HA -0.144 4.327 4.470 0.001 0.000 0.225 214 S C 2.199 176.928 174.600 0.215 0.000 1.030 214 S CA 1.392 59.678 58.200 0.144 0.000 0.999 214 S CB -0.484 62.784 63.200 0.113 0.000 0.844 214 S HN 0.648 nan 8.310 nan 0.000 0.459 215 A N 1.628 124.583 122.820 0.224 0.000 1.969 215 A HA -0.034 4.287 4.320 0.001 0.000 0.218 215 A C 1.967 179.676 177.584 0.208 0.000 1.169 215 A CA 1.127 53.302 52.037 0.230 0.000 0.635 215 A CB -0.199 18.908 19.000 0.179 0.000 0.810 215 A HN 0.486 nan 8.150 nan 0.000 0.445 216 K N -1.190 119.343 120.400 0.222 0.000 2.354 216 K HA 0.239 4.560 4.320 0.001 0.000 0.194 216 K C 1.227 178.037 176.600 0.350 0.000 1.045 216 K CA 0.689 57.127 56.287 0.250 0.000 1.026 216 K CB 0.530 33.168 32.500 0.231 0.000 0.866 216 K HN 0.286 nan 8.250 nan 0.000 0.530 217 V N 0.104 120.201 119.914 0.305 0.000 2.908 217 V HA 0.049 4.169 4.120 0.001 0.000 0.240 217 V C 2.175 178.486 176.094 0.361 0.000 1.117 217 V CA 1.374 63.882 62.300 0.348 0.000 1.133 217 V CB 0.025 31.945 31.823 0.162 0.000 0.857 217 V HN 0.357 nan 8.190 nan 0.000 0.478 218 G N 0.080 109.036 108.800 0.260 0.000 2.480 218 G HA2 -0.330 3.630 3.960 0.001 0.000 0.216 218 G HA3 -0.330 3.630 3.960 0.001 0.000 0.216 218 G C 1.555 176.600 174.900 0.242 0.000 1.200 218 G CA 1.312 46.540 45.100 0.213 0.000 0.782 218 G HN 0.402 nan 8.290 nan 0.000 0.554 219 F N 2.472 122.498 119.950 0.126 0.000 2.087 219 F HA -0.097 4.430 4.527 0.001 0.000 0.299 219 F C 2.620 178.450 175.800 0.052 0.000 1.100 219 F CA 2.035 60.087 58.000 0.087 0.000 1.226 219 F CB -0.592 38.477 39.000 0.116 0.000 0.983 219 F HN 0.129 nan 8.300 nan 0.000 0.479 220 G N 0.524 109.568 108.800 0.405 0.000 2.446 220 G HA2 -0.238 3.722 3.960 0.001 0.000 0.217 220 G HA3 -0.238 3.722 3.960 0.001 0.000 0.217 220 G C 1.813 176.724 174.900 0.019 0.000 1.168 220 G CA 1.100 46.250 45.100 0.083 0.000 0.771 220 G HN 0.444 nan 8.290 nan 0.000 0.551 221 L N 0.132 121.539 121.223 0.306 0.000 1.971 221 L HA -0.124 4.216 4.340 0.001 0.000 0.215 221 L C 2.937 179.853 176.870 0.077 0.000 1.072 221 L CA 1.201 56.218 54.840 0.296 0.000 0.758 221 L CB -0.445 41.776 42.059 0.269 0.000 0.889 221 L HN 0.212 nan 8.230 nan 0.000 0.433 222 I N -0.659 119.906 120.570 -0.008 0.000 2.151 222 I HA -0.347 3.824 4.170 0.001 0.000 0.243 222 I C 2.479 178.477 176.117 -0.197 0.000 1.080 222 I CA 1.353 62.588 61.300 -0.107 0.000 1.339 222 I CB -0.311 37.588 38.000 -0.167 0.000 1.039 222 I HN 0.276 nan 8.210 nan 0.000 0.409 223 L N 0.799 121.838 121.223 -0.306 0.000 2.007 223 L HA -0.106 4.234 4.340 0.001 0.000 0.205 223 L C 2.216 178.867 176.870 -0.365 0.000 1.073 223 L CA 1.744 56.354 54.840 -0.384 0.000 0.744 223 L CB -0.577 41.208 42.059 -0.457 0.000 0.898 223 L HN 0.093 nan 8.230 nan 0.000 0.435 224 L N -0.310 120.697 121.223 -0.360 0.000 2.447 224 L HA -0.134 4.206 4.340 0.001 0.000 0.225 224 L C 1.874 178.632 176.870 -0.186 0.000 1.148 224 L CA 0.849 55.432 54.840 -0.428 0.000 0.808 224 L CB -0.459 41.284 42.059 -0.527 0.000 0.928 224 L HN 0.342 nan 8.230 nan 0.000 0.448 225 R N -0.730 119.724 120.500 -0.076 0.000 2.468 225 R HA 0.107 4.448 4.340 0.001 0.000 0.280 225 R C 0.647 176.944 176.300 -0.006 0.000 0.963 225 R CA -0.096 56.021 56.100 0.028 0.000 1.083 225 R CB 0.448 30.806 30.300 0.097 0.000 1.200 225 R HN 0.248 nan 8.270 nan 0.000 0.541 226 S N -0.844 114.800 115.700 -0.094 0.000 2.690 226 S HA 0.447 4.917 4.470 0.001 0.000 0.291 226 S C 1.162 175.737 174.600 -0.043 0.000 1.138 226 S CA -0.595 57.555 58.200 -0.084 0.000 1.013 226 S CB 1.921 65.024 63.200 -0.161 0.000 1.053 226 S HN 0.260 nan 8.310 nan 0.000 0.539 227 R N 0.264 120.784 120.500 0.034 0.000 2.240 227 R HA 0.465 4.806 4.340 0.001 0.000 0.203 227 R C 2.449 178.796 176.300 0.078 0.000 1.011 227 R CA 1.322 57.537 56.100 0.192 0.000 1.007 227 R CB -1.869 28.523 30.300 0.153 0.000 0.911 227 R HN 1.103 nan 8.270 nan 0.000 0.468 228 A N 2.206 124.976 122.820 -0.084 0.000 1.971 228 A HA -0.188 4.133 4.320 0.001 0.000 0.222 228 A C 2.302 179.708 177.584 -0.298 0.000 1.182 228 A CA 1.824 53.765 52.037 -0.160 0.000 0.649 228 A CB -0.705 18.170 19.000 -0.208 0.000 0.818 228 A HN 0.937 nan 8.150 nan 0.000 0.458 229 I N -4.502 115.719 120.570 -0.582 0.000 2.916 229 I HA 0.060 4.231 4.170 0.001 0.000 0.267 229 I C -0.089 175.803 176.117 -0.374 0.000 1.263 229 I CA 0.172 60.961 61.300 -0.851 0.000 1.471 229 I CB -0.336 37.011 38.000 -1.089 0.000 1.089 229 I HN 0.064 nan 8.210 nan 0.000 0.468 230 F N 2.842 122.784 119.950 -0.014 0.000 2.420 230 F HA 0.588 5.116 4.527 0.001 0.000 0.352 230 F C 1.477 177.314 175.800 0.063 0.000 1.108 230 F CA -0.465 57.568 58.000 0.055 0.000 1.162 230 F CB 0.706 39.723 39.000 0.029 0.000 1.118 230 F HN -0.061 nan 8.300 nan 0.000 0.510 231 G N 0.000 108.951 108.800 0.252 0.000 5.446 231 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 231 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 231 G CA 0.000 45.196 45.100 0.161 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925