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 1hac_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.823 31.823 0.000 0.000 1.184 2 L N 1.816 123.055 121.223 0.026 0.000 3.272 2 L HA -0.102 4.238 4.340 0.001 0.000 0.701 2 L C 0.407 177.289 176.870 0.021 0.000 1.155 2 L CA 1.205 56.066 54.840 0.036 0.000 1.249 2 L CB -1.563 40.529 42.059 0.055 0.000 1.796 2 L HN 0.707 nan 8.230 nan 0.000 0.896 3 S N 3.189 118.898 115.700 0.015 0.000 2.593 3 S HA 0.590 5.060 4.470 0.001 0.000 0.269 3 S C -0.512 174.092 174.600 0.008 0.000 1.334 3 S CA -0.345 57.859 58.200 0.008 0.000 1.015 3 S CB 1.232 64.434 63.200 0.003 0.000 0.912 3 S HN 0.445 nan 8.310 nan 0.000 0.541 4 P HA -0.238 nan 4.420 nan 0.000 0.215 4 P C 1.545 178.845 177.300 0.000 0.000 1.163 4 P CA 2.381 65.483 63.100 0.002 0.000 0.894 4 P CB -0.510 31.190 31.700 -0.000 0.000 0.791 5 A N 0.637 123.457 122.820 -0.001 0.000 1.873 5 A HA -0.261 4.060 4.320 0.001 0.000 0.218 5 A C 2.143 179.725 177.584 -0.004 0.000 1.193 5 A CA 2.588 54.622 52.037 -0.005 0.000 0.629 5 A CB -1.598 17.398 19.000 -0.006 0.000 0.826 5 A HN 0.130 nan 8.150 nan 0.000 0.447 6 D N -0.009 120.391 120.400 0.001 0.000 2.126 6 D HA -0.196 4.444 4.640 0.001 0.000 0.190 6 D C 1.946 178.246 176.300 0.001 0.000 1.001 6 D CA 1.852 55.856 54.000 0.007 0.000 0.841 6 D CB -0.362 40.451 40.800 0.022 0.000 0.949 6 D HN 0.622 nan 8.370 nan 0.000 0.446 7 K N 0.235 120.637 120.400 0.004 0.000 2.097 7 K HA -0.091 4.230 4.320 0.001 0.000 0.206 7 K C 2.227 178.815 176.600 -0.020 0.000 1.049 7 K CA 1.080 57.363 56.287 -0.006 0.000 0.933 7 K CB -0.563 31.938 32.500 0.003 0.000 0.717 7 K HN 0.077 nan 8.250 nan 0.000 0.442 8 T N 2.231 116.778 114.554 -0.011 0.000 2.580 8 T HA -0.153 4.198 4.350 0.001 0.000 0.265 8 T C 1.621 176.315 174.700 -0.010 0.000 1.063 8 T CA 2.074 64.168 62.100 -0.008 0.000 1.170 8 T CB -0.403 68.462 68.868 -0.006 0.000 0.863 8 T HN 0.265 nan 8.240 nan 0.000 0.418 9 N N 0.776 119.467 118.700 -0.014 0.000 2.166 9 N HA -0.052 4.688 4.740 0.001 0.000 0.186 9 N C 1.864 177.365 175.510 -0.016 0.000 1.019 9 N CA 0.535 53.578 53.050 -0.013 0.000 0.856 9 N CB -0.956 37.517 38.487 -0.022 0.000 0.993 9 N HN 0.175 nan 8.380 nan 0.000 0.426 10 V N 1.594 121.473 119.914 -0.058 0.000 2.287 10 V HA -0.240 3.880 4.120 0.001 0.000 0.248 10 V C 2.159 178.221 176.094 -0.053 0.000 1.053 10 V CA 1.589 63.799 62.300 -0.151 0.000 1.027 10 V CB -0.298 31.340 31.823 -0.307 0.000 0.646 10 V HN 0.358 nan 8.190 nan 0.000 0.447 11 K N 0.112 120.500 120.400 -0.021 0.000 2.001 11 K HA -0.081 4.239 4.320 0.001 0.000 0.208 11 K C 2.357 178.998 176.600 0.067 0.000 1.048 11 K CA 1.452 57.763 56.287 0.040 0.000 0.932 11 K CB -0.576 31.934 32.500 0.017 0.000 0.715 11 K HN 0.443 nan 8.250 nan 0.000 0.437 12 A N 1.880 124.722 122.820 0.037 0.000 1.892 12 A HA -0.188 4.132 4.320 0.001 0.000 0.218 12 A C 2.433 180.047 177.584 0.049 0.000 1.188 12 A CA 2.314 54.370 52.037 0.033 0.000 0.631 12 A CB -0.691 18.320 19.000 0.018 0.000 0.822 12 A HN 0.377 nan 8.150 nan 0.000 0.447 13 A N -2.143 120.721 122.820 0.075 0.000 1.898 13 A HA -0.074 4.247 4.320 0.001 0.000 0.214 13 A C 2.154 179.829 177.584 0.152 0.000 1.183 13 A CA 1.060 53.163 52.037 0.110 0.000 0.622 13 A CB -0.807 18.276 19.000 0.138 0.000 0.824 13 A HN 0.809 nan 8.150 nan 0.000 0.444 14 W N 0.748 122.025 121.300 -0.038 0.000 2.381 14 W HA -0.121 4.540 4.660 0.000 0.000 0.301 14 W C 2.129 178.646 176.519 -0.003 0.000 1.205 14 W CA 1.234 58.561 57.345 -0.030 0.000 1.285 14 W CB -0.221 29.185 29.460 -0.090 0.000 1.133 14 W HN 0.412 nan 8.180 nan 0.000 0.521 15 G N 0.787 109.629 108.800 0.070 0.000 2.440 15 G HA2 -0.307 3.653 3.960 0.001 0.000 0.218 15 G HA3 -0.307 3.653 3.960 0.001 0.000 0.218 15 G C 1.619 176.470 174.900 -0.081 0.000 1.154 15 G CA 0.897 45.990 45.100 -0.012 0.000 0.767 15 G HN 0.062 nan 8.290 nan 0.000 0.552 16 K N 0.308 120.676 120.400 -0.054 0.000 2.063 16 K HA -0.102 4.219 4.320 0.001 0.000 0.208 16 K C 2.743 179.271 176.600 -0.121 0.000 1.048 16 K CA 1.449 57.701 56.287 -0.059 0.000 0.928 16 K CB -0.542 31.950 32.500 -0.014 0.000 0.713 16 K HN 0.297 nan 8.250 nan 0.000 0.442 17 V N -0.239 119.540 119.914 -0.225 0.000 2.282 17 V HA -0.229 3.891 4.120 0.001 0.000 0.249 17 V C 1.946 177.862 176.094 -0.298 0.000 1.057 17 V CA 1.846 63.951 62.300 -0.326 0.000 1.032 17 V CB -1.639 29.709 31.823 -0.792 0.000 0.645 17 V HN 0.620 nan 8.190 nan 0.000 0.447 18 G N 0.373 108.988 108.800 -0.309 0.000 2.596 18 G HA2 -0.291 3.670 3.960 0.001 0.000 0.304 18 G HA3 -0.291 3.670 3.960 0.001 0.000 0.304 18 G C 0.978 175.770 174.900 -0.180 0.000 1.189 18 G CA 0.921 45.915 45.100 -0.177 0.000 0.986 18 G HN 1.435 nan 8.290 nan 0.000 0.548 19 A N -0.872 121.886 122.820 -0.103 0.000 2.251 19 A HA 0.335 4.655 4.320 0.001 0.000 0.209 19 A C 1.665 179.059 177.584 -0.318 0.000 1.187 19 A CA 1.362 53.292 52.037 -0.179 0.000 0.823 19 A CB -0.389 18.512 19.000 -0.167 0.000 0.846 19 A HN 0.716 nan 8.150 nan 0.000 0.486 20 H N -0.398 118.399 119.070 -0.455 0.000 2.524 20 H HA -0.008 4.549 4.556 0.000 0.000 0.282 20 H C 2.431 177.258 175.328 -0.835 0.000 1.016 20 H CA 0.703 56.304 56.048 -0.744 0.000 1.270 20 H CB -0.006 29.075 29.762 -1.136 0.000 1.394 20 H HN 0.578 nan 8.280 nan 0.000 0.568 21 A N 1.265 123.800 122.820 -0.476 0.000 2.001 21 A HA -0.286 4.034 4.320 0.001 0.000 0.224 21 A C 2.734 180.238 177.584 -0.135 0.000 1.203 21 A CA 1.965 53.830 52.037 -0.287 0.000 0.667 21 A CB -1.316 17.583 19.000 -0.168 0.000 0.823 21 A HN 0.521 nan 8.150 nan 0.000 0.473 22 G N -1.193 107.511 108.800 -0.160 0.000 2.484 22 G HA2 -0.198 3.763 3.960 0.001 0.000 0.215 22 G HA3 -0.198 3.763 3.960 0.001 0.000 0.215 22 G C 1.334 176.197 174.900 -0.061 0.000 1.219 22 G CA 1.072 46.122 45.100 -0.083 0.000 0.791 22 G HN 0.616 nan 8.290 nan 0.000 0.550 23 E N -0.451 119.670 120.200 -0.133 0.000 2.068 23 E HA -0.242 4.108 4.350 0.001 0.000 0.207 23 E C 2.358 179.044 176.600 0.144 0.000 1.032 23 E CA 1.905 58.290 56.400 -0.025 0.000 0.839 23 E CB -0.309 29.349 29.700 -0.070 0.000 0.758 23 E HN 0.499 nan 8.360 nan 0.000 0.457 24 Y N -0.428 119.807 120.300 -0.108 0.000 2.224 24 Y HA -0.067 4.484 4.550 0.000 0.000 0.289 24 Y C 2.464 178.338 175.900 -0.043 0.000 1.146 24 Y CA 1.146 59.156 58.100 -0.149 0.000 1.182 24 Y CB -1.259 37.089 38.460 -0.187 0.000 0.983 24 Y HN 0.132 nan 8.280 nan 0.000 0.524 25 G N -0.971 107.927 108.800 0.163 0.000 2.484 25 G HA2 0.005 3.966 3.960 0.001 0.000 0.218 25 G HA3 0.005 3.966 3.960 0.001 0.000 0.218 25 G C 1.805 176.743 174.900 0.064 0.000 1.130 25 G CA 0.815 45.984 45.100 0.115 0.000 0.784 25 G HN 0.453 nan 8.290 nan 0.000 0.543 26 A N 0.272 123.133 122.820 0.068 0.000 1.956 26 A HA 0.243 4.563 4.320 0.001 0.000 0.212 26 A C 2.002 179.626 177.584 0.068 0.000 1.188 26 A CA 1.388 53.463 52.037 0.064 0.000 0.675 26 A CB -0.196 18.837 19.000 0.055 0.000 0.845 26 A HN 0.341 nan 8.150 nan 0.000 0.455 27 E N 0.193 120.440 120.200 0.078 0.000 2.051 27 E HA -0.157 4.194 4.350 0.001 0.000 0.192 27 E C 2.211 178.817 176.600 0.011 0.000 0.991 27 E CA 1.043 57.480 56.400 0.062 0.000 0.799 27 E CB -0.197 29.529 29.700 0.044 0.000 0.748 27 E HN 0.528 nan 8.360 nan 0.000 0.449 28 A N 1.241 124.060 122.820 -0.002 0.000 1.865 28 A HA -0.201 4.119 4.320 0.001 0.000 0.217 28 A C 2.237 179.763 177.584 -0.097 0.000 1.191 28 A CA 1.284 53.301 52.037 -0.034 0.000 0.623 28 A CB -0.902 18.102 19.000 0.006 0.000 0.826 28 A HN 0.303 nan 8.150 nan 0.000 0.444 29 L N -0.940 120.217 121.223 -0.109 0.000 2.013 29 L HA -0.276 4.064 4.340 0.001 0.000 0.212 29 L C 2.758 179.375 176.870 -0.421 0.000 1.073 29 L CA 2.148 56.814 54.840 -0.289 0.000 0.753 29 L CB -0.487 41.519 42.059 -0.089 0.000 0.890 29 L HN 0.619 nan 8.230 nan 0.000 0.432 30 E N -0.192 119.964 120.200 -0.073 0.000 2.058 30 E HA -0.243 4.107 4.350 0.001 0.000 0.194 30 E C 2.356 178.946 176.600 -0.016 0.000 0.997 30 E CA 1.090 57.532 56.400 0.071 0.000 0.801 30 E CB 0.094 29.874 29.700 0.133 0.000 0.746 30 E HN 0.324 nan 8.360 nan 0.000 0.450 31 R N -0.032 120.434 120.500 -0.056 0.000 2.117 31 R HA -0.189 4.151 4.340 0.001 0.000 0.243 31 R C 2.430 178.692 176.300 -0.063 0.000 1.143 31 R CA 1.616 57.683 56.100 -0.054 0.000 0.968 31 R CB -0.482 29.787 30.300 -0.052 0.000 0.863 31 R HN 0.390 nan 8.270 nan 0.000 0.444 32 M N -0.029 119.488 119.600 -0.137 0.000 2.123 32 M HA -0.108 4.372 4.480 0.001 0.000 0.263 32 M C 1.562 177.833 176.300 -0.048 0.000 1.069 32 M CA 1.635 56.885 55.300 -0.084 0.000 1.133 32 M CB -0.022 32.407 32.600 -0.286 0.000 1.356 32 M HN -0.057 nan 8.290 nan 0.000 0.415 33 F N 0.584 120.596 119.950 0.102 0.000 2.171 33 F HA -0.178 4.349 4.527 0.000 0.000 0.300 33 F C 1.983 177.816 175.800 0.055 0.000 1.090 33 F CA 1.216 59.271 58.000 0.093 0.000 1.293 33 F CB -1.105 37.933 39.000 0.064 0.000 1.013 33 F HN 0.135 nan 8.300 nan 0.000 0.486 34 L N -1.219 120.095 121.223 0.153 0.000 2.022 34 L HA -0.133 4.208 4.340 0.001 0.000 0.204 34 L C 2.525 179.346 176.870 -0.082 0.000 1.076 34 L CA 1.268 56.133 54.840 0.041 0.000 0.749 34 L CB -0.873 41.186 42.059 -0.000 0.000 0.903 34 L HN -0.092 nan 8.230 nan 0.000 0.439 35 S N -0.880 114.678 115.700 -0.236 0.000 2.399 35 S HA -0.038 4.432 4.470 0.001 0.000 0.231 35 S C 0.137 174.259 174.600 -0.797 0.000 1.022 35 S CA 1.050 58.869 58.200 -0.635 0.000 0.983 35 S CB -0.126 62.464 63.200 -1.018 0.000 0.803 35 S HN 0.165 nan 8.310 nan 0.000 0.480 36 F N 0.640 120.636 119.950 0.077 0.000 2.564 36 F HA 0.393 4.920 4.527 0.001 0.000 0.361 36 F C -2.232 173.649 175.800 0.135 0.000 1.161 36 F CA -2.631 55.421 58.000 0.087 0.000 1.198 36 F CB 1.099 40.142 39.000 0.073 0.000 1.424 36 F HN -0.072 nan 8.300 nan 0.000 0.517 37 P HA -0.177 nan 4.420 nan 0.000 0.222 37 P C 1.973 179.407 177.300 0.223 0.000 1.147 37 P CA 1.544 64.769 63.100 0.208 0.000 0.790 37 P CB -0.020 31.757 31.700 0.128 0.000 0.780 38 T N -1.349 113.334 114.554 0.214 0.000 2.778 38 T HA -0.206 4.145 4.350 0.001 0.000 0.269 38 T C 1.762 176.604 174.700 0.237 0.000 1.050 38 T CA 2.530 64.739 62.100 0.182 0.000 1.137 38 T CB -1.465 67.504 68.868 0.168 0.000 0.860 38 T HN 0.280 nan 8.240 nan 0.000 0.468 39 T N -1.219 113.535 114.554 0.333 0.000 3.023 39 T HA 0.141 4.491 4.350 0.001 0.000 0.266 39 T C 1.904 176.965 174.700 0.601 0.000 1.093 39 T CA 0.589 62.965 62.100 0.460 0.000 1.129 39 T CB -0.382 68.732 68.868 0.411 0.000 0.899 39 T HN 0.460 nan 8.240 nan 0.000 0.491 40 K N 0.482 121.172 120.400 0.483 0.000 2.283 40 K HA -0.032 4.289 4.320 0.001 0.000 0.202 40 K C 2.330 179.051 176.600 0.202 0.000 1.048 40 K CA 1.182 57.662 56.287 0.322 0.000 0.948 40 K CB -0.396 32.197 32.500 0.155 0.000 0.742 40 K HN 0.332 nan 8.250 nan 0.000 0.458 41 T N -0.239 114.401 114.554 0.144 0.000 2.977 41 T HA -0.118 4.233 4.350 0.001 0.000 0.271 41 T C 0.972 175.585 174.700 -0.145 0.000 1.105 41 T CA 1.051 63.126 62.100 -0.042 0.000 1.116 41 T CB -0.074 68.704 68.868 -0.149 0.000 0.878 41 T HN 0.213 nan 8.240 nan 0.000 0.509 42 Y N -0.846 119.440 120.300 -0.023 0.000 2.462 42 Y HA 0.362 4.913 4.550 0.001 0.000 0.261 42 Y C 0.303 175.879 175.900 -0.540 0.000 1.146 42 Y CA -0.258 57.681 58.100 -0.268 0.000 1.283 42 Y CB 0.379 38.621 38.460 -0.363 0.000 1.090 42 Y HN 0.197 nan 8.280 nan 0.000 0.526 43 F N 0.003 119.961 119.950 0.013 0.000 2.739 43 F HA 0.347 4.874 4.527 0.000 0.000 0.345 43 F C -1.833 173.842 175.800 -0.208 0.000 1.373 43 F CA -2.296 55.537 58.000 -0.279 0.000 1.160 43 F CB 0.453 39.172 39.000 -0.468 0.000 1.137 43 F HN -0.085 nan 8.300 nan 0.000 0.524 44 P HA -0.188 nan 4.420 nan 0.000 0.218 44 P C 1.115 178.510 177.300 0.158 0.000 1.149 44 P CA 1.536 64.698 63.100 0.103 0.000 0.817 44 P CB -0.202 31.541 31.700 0.071 0.000 0.785 45 H N -2.281 116.810 119.070 0.034 0.000 2.669 45 H HA 0.250 4.806 4.556 0.000 0.000 0.297 45 H C -0.415 175.195 175.328 0.469 0.000 1.071 45 H CA -0.359 55.782 56.048 0.155 0.000 1.182 45 H CB -1.154 28.673 29.762 0.108 0.000 1.343 45 H HN 0.029 nan 8.280 nan 0.000 0.582 46 F N 0.780 120.600 119.950 -0.217 0.000 2.613 46 F HA 0.253 4.780 4.527 0.000 0.000 0.314 46 F C -0.270 175.446 175.800 -0.139 0.000 1.075 46 F CA -2.000 55.866 58.000 -0.222 0.000 0.945 46 F CB 1.903 40.727 39.000 -0.293 0.000 1.310 46 F HN 0.020 nan 8.300 nan 0.000 0.467 47 D N 1.604 122.008 120.400 0.008 0.000 2.280 47 D HA 0.328 4.968 4.640 0.001 0.000 0.243 47 D C 0.086 176.353 176.300 -0.055 0.000 1.129 47 D CA -0.035 53.945 54.000 -0.033 0.000 0.848 47 D CB 1.045 41.806 40.800 -0.065 0.000 1.107 47 D HN 0.246 nan 8.370 nan 0.000 0.471 48 L N 2.756 123.938 121.223 -0.068 0.000 2.640 48 L HA 0.156 4.497 4.340 0.001 0.000 0.230 48 L C 1.086 177.943 176.870 -0.022 0.000 1.123 48 L CA 0.138 54.898 54.840 -0.133 0.000 0.900 48 L CB -0.974 40.919 42.059 -0.277 0.000 1.146 48 L HN 0.499 nan 8.230 nan 0.000 0.484 49 S N -1.665 114.035 115.700 -0.000 0.000 2.560 49 S HA -0.129 4.341 4.470 0.001 0.000 0.276 49 S C 1.582 176.239 174.600 0.094 0.000 1.350 49 S CA 0.290 58.517 58.200 0.046 0.000 1.024 49 S CB 0.546 63.762 63.200 0.027 0.000 0.864 49 S HN 0.460 nan 8.310 nan 0.000 0.536 50 H N 2.974 122.054 119.070 0.017 0.000 2.257 50 H HA -0.087 4.469 4.556 0.001 0.000 0.292 50 H C 2.272 177.609 175.328 0.016 0.000 1.075 50 H CA 2.737 58.800 56.048 0.025 0.000 1.212 50 H CB -1.113 28.661 29.762 0.020 0.000 1.354 50 H HN 0.794 nan 8.280 nan 0.000 0.497 51 G N -0.154 108.523 108.800 -0.205 0.000 2.505 51 G HA2 -0.287 3.673 3.960 0.001 0.000 0.220 51 G HA3 -0.287 3.673 3.960 0.001 0.000 0.220 51 G C 0.820 175.610 174.900 -0.184 0.000 1.145 51 G CA 1.017 45.949 45.100 -0.280 0.000 0.761 51 G HN 0.624 nan 8.290 nan 0.000 0.571 52 S N -0.074 115.560 115.700 -0.109 0.000 4.466 52 S HA -0.010 4.460 4.470 0.001 0.000 0.529 52 S C 1.549 176.088 174.600 -0.102 0.000 1.031 52 S CA 0.444 58.590 58.200 -0.090 0.000 0.906 52 S CB 0.108 63.271 63.200 -0.063 0.000 1.279 52 S HN 0.872 nan 8.310 nan 0.000 0.417 53 A N 4.374 127.127 122.820 -0.113 0.000 1.943 53 A HA 0.021 4.342 4.320 0.001 0.000 0.213 53 A C 1.956 179.445 177.584 -0.158 0.000 1.181 53 A CA 1.127 53.096 52.037 -0.113 0.000 0.653 53 A CB -0.430 18.510 19.000 -0.100 0.000 0.833 53 A HN 0.858 nan 8.150 nan 0.000 0.451 54 Q N -0.221 119.429 119.800 -0.249 0.000 2.124 54 Q HA -0.134 4.206 4.340 0.001 0.000 0.202 54 Q C 2.001 177.726 176.000 -0.459 0.000 0.977 54 Q CA 1.909 57.419 55.803 -0.488 0.000 0.850 54 Q CB -0.197 28.080 28.738 -0.769 0.000 0.901 54 Q HN 0.492 nan 8.270 nan 0.000 0.429 55 V N 0.834 120.608 119.914 -0.234 0.000 2.379 55 V HA -0.244 3.876 4.120 0.001 0.000 0.245 55 V C 1.979 178.101 176.094 0.048 0.000 1.044 55 V CA 1.701 64.001 62.300 -0.000 0.000 1.036 55 V CB -0.477 31.395 31.823 0.081 0.000 0.664 55 V HN 0.300 nan 8.190 nan 0.000 0.453 56 K N 0.704 121.098 120.400 -0.010 0.000 2.032 56 K HA -0.160 4.160 4.320 0.001 0.000 0.209 56 K C 2.318 178.930 176.600 0.019 0.000 1.048 56 K CA 1.691 57.978 56.287 -0.000 0.000 0.927 56 K CB -0.817 31.663 32.500 -0.034 0.000 0.712 56 K HN 0.545 nan 8.250 nan 0.000 0.441 57 G N 0.885 109.684 108.800 -0.000 0.000 2.491 57 G HA2 -0.323 3.637 3.960 0.001 0.000 0.218 57 G HA3 -0.323 3.637 3.960 0.001 0.000 0.218 57 G C 1.373 176.357 174.900 0.139 0.000 1.180 57 G CA 1.400 46.521 45.100 0.034 0.000 0.774 57 G HN 0.339 nan 8.290 nan 0.000 0.562 58 H N 0.910 120.021 119.070 0.069 0.000 2.423 58 H HA 0.042 4.599 4.556 0.000 0.000 0.297 58 H C 2.683 178.100 175.328 0.149 0.000 1.075 58 H CA 1.417 57.577 56.048 0.187 0.000 1.342 58 H CB -0.594 29.381 29.762 0.355 0.000 1.395 58 H HN 0.244 nan 8.280 nan 0.000 0.530 59 G N 0.356 109.203 108.800 0.079 0.000 2.422 59 G HA2 -0.282 3.678 3.960 0.001 0.000 0.218 59 G HA3 -0.282 3.678 3.960 0.001 0.000 0.218 59 G C 1.761 176.669 174.900 0.013 0.000 1.146 59 G CA 0.706 45.817 45.100 0.019 0.000 0.769 59 G HN 0.376 nan 8.290 nan 0.000 0.547 60 K N 0.373 120.788 120.400 0.025 0.000 2.057 60 K HA -0.080 4.240 4.320 0.001 0.000 0.206 60 K C 2.561 179.185 176.600 0.039 0.000 1.050 60 K CA 0.954 57.258 56.287 0.029 0.000 0.935 60 K CB -0.065 32.449 32.500 0.024 0.000 0.715 60 K HN 0.090 nan 8.250 nan 0.000 0.439 61 K N 0.519 120.938 120.400 0.032 0.000 2.032 61 K HA -0.132 4.188 4.320 0.001 0.000 0.209 61 K C 2.197 178.800 176.600 0.005 0.000 1.048 61 K CA 1.306 57.616 56.287 0.038 0.000 0.927 61 K CB -0.672 31.880 32.500 0.086 0.000 0.712 61 K HN 0.045 nan 8.250 nan 0.000 0.441 62 V N 1.867 121.735 119.914 -0.076 0.000 2.261 62 V HA -0.257 3.863 4.120 0.001 0.000 0.246 62 V C 2.628 178.772 176.094 0.083 0.000 1.047 62 V CA 2.035 64.323 62.300 -0.020 0.000 1.015 62 V CB -1.070 30.732 31.823 -0.036 0.000 0.642 62 V HN 0.323 nan 8.190 nan 0.000 0.446 63 A N 0.278 123.172 122.820 0.123 0.000 1.873 63 A HA -0.341 3.980 4.320 0.001 0.000 0.218 63 A C 1.960 179.702 177.584 0.263 0.000 1.193 63 A CA 2.496 54.684 52.037 0.252 0.000 0.629 63 A CB -0.962 18.146 19.000 0.180 0.000 0.826 63 A HN 0.551 nan 8.150 nan 0.000 0.447 64 D N -0.214 120.283 120.400 0.161 0.000 2.133 64 D HA -0.122 4.519 4.640 0.001 0.000 0.192 64 D C 2.227 178.611 176.300 0.139 0.000 1.001 64 D CA 1.877 55.964 54.000 0.144 0.000 0.844 64 D CB -0.415 40.442 40.800 0.095 0.000 0.944 64 D HN 0.462 nan 8.370 nan 0.000 0.447 65 A N 0.269 123.151 122.820 0.103 0.000 1.877 65 A HA -0.130 4.190 4.320 0.001 0.000 0.216 65 A C 2.354 179.968 177.584 0.051 0.000 1.186 65 A CA 0.985 53.062 52.037 0.067 0.000 0.620 65 A CB -0.819 18.213 19.000 0.054 0.000 0.822 65 A HN 0.235 nan 8.150 nan 0.000 0.443 66 L N -0.758 120.495 121.223 0.050 0.000 2.042 66 L HA -0.198 4.142 4.340 0.001 0.000 0.210 66 L C 2.837 179.634 176.870 -0.121 0.000 1.076 66 L CA 1.841 56.636 54.840 -0.075 0.000 0.749 66 L CB -0.975 40.966 42.059 -0.197 0.000 0.893 66 L HN 0.384 nan 8.230 nan 0.000 0.432 67 T N -0.441 114.190 114.554 0.129 0.000 2.595 67 T HA -0.239 4.111 4.350 0.001 0.000 0.264 67 T C 1.614 176.401 174.700 0.145 0.000 1.058 67 T CA 2.023 64.269 62.100 0.242 0.000 1.166 67 T CB -0.427 68.671 68.868 0.382 0.000 0.863 67 T HN 0.365 nan 8.240 nan 0.000 0.415 68 N N 1.289 120.066 118.700 0.128 0.000 2.348 68 N HA -0.063 4.677 4.740 0.001 0.000 0.185 68 N C 1.601 177.182 175.510 0.119 0.000 1.019 68 N CA 1.303 54.422 53.050 0.115 0.000 0.880 68 N CB -0.236 38.263 38.487 0.020 0.000 0.965 68 N HN 0.378 nan 8.380 nan 0.000 0.437 69 A N -0.415 122.455 122.820 0.083 0.000 1.935 69 A HA 0.090 4.411 4.320 0.001 0.000 0.214 69 A C 2.264 179.959 177.584 0.186 0.000 1.178 69 A CA 0.900 52.999 52.037 0.103 0.000 0.640 69 A CB -0.488 18.549 19.000 0.061 0.000 0.825 69 A HN 0.176 nan 8.150 nan 0.000 0.447 70 V N 0.264 120.235 119.914 0.095 0.000 2.407 70 V HA -0.232 3.888 4.120 0.001 0.000 0.248 70 V C 2.944 179.071 176.094 0.054 0.000 1.055 70 V CA 1.714 63.992 62.300 -0.035 0.000 1.049 70 V CB -1.351 30.310 31.823 -0.270 0.000 0.662 70 V HN 0.598 nan 8.190 nan 0.000 0.455 71 A N 0.403 123.306 122.820 0.138 0.000 1.829 71 A HA -0.214 4.106 4.320 0.001 0.000 0.216 71 A C 1.625 179.227 177.584 0.030 0.000 1.207 71 A CA 1.875 53.975 52.037 0.105 0.000 0.622 71 A CB -0.911 18.230 19.000 0.235 0.000 0.846 71 A HN 0.685 nan 8.150 nan 0.000 0.447 72 H N -0.246 118.844 119.070 0.033 0.000 2.989 72 H HA 0.277 4.833 4.556 0.001 0.000 0.284 72 H C 1.125 176.473 175.328 0.034 0.000 1.440 72 H CA 0.243 56.307 56.048 0.027 0.000 1.209 72 H CB -0.603 29.172 29.762 0.021 0.000 1.453 72 H HN 0.221 nan 8.280 nan 0.000 0.550 73 V N -0.528 119.469 119.914 0.140 0.000 2.828 73 V HA -0.221 3.899 4.120 0.001 0.000 0.260 73 V C 1.438 177.588 176.094 0.092 0.000 1.101 73 V CA 1.985 64.365 62.300 0.134 0.000 1.123 73 V CB 0.074 31.960 31.823 0.105 0.000 0.704 73 V HN 0.458 nan 8.190 nan 0.000 0.493 74 D N 0.081 120.524 120.400 0.072 0.000 2.234 74 D HA 0.003 4.643 4.640 0.001 0.000 0.205 74 D C 0.675 177.004 176.300 0.049 0.000 0.962 74 D CA 1.489 55.517 54.000 0.046 0.000 0.855 74 D CB 0.213 41.029 40.800 0.026 0.000 0.951 74 D HN 0.759 nan 8.370 nan 0.000 0.500 75 D N -0.284 120.162 120.400 0.077 0.000 2.735 75 D HA 0.080 4.720 4.640 0.001 0.000 0.291 75 D C 1.211 177.541 176.300 0.049 0.000 1.205 75 D CA -0.076 53.958 54.000 0.057 0.000 0.777 75 D CB 0.053 40.891 40.800 0.064 0.000 1.234 75 D HN -0.157 nan 8.370 nan 0.000 0.520 76 M N -0.089 119.525 119.600 0.023 0.000 2.394 76 M HA 0.108 4.588 4.480 0.001 0.000 0.264 76 M C -0.895 175.376 176.300 -0.049 0.000 1.073 76 M CA 0.561 55.851 55.300 -0.017 0.000 1.111 76 M CB -1.343 31.225 32.600 -0.053 0.000 1.401 76 M HN 0.132 nan 8.290 nan 0.000 0.448 77 P HA -0.158 nan 4.420 nan 0.000 0.215 77 P C 1.095 178.369 177.300 -0.043 0.000 1.153 77 P CA 1.623 64.692 63.100 -0.052 0.000 0.853 77 P CB -0.297 31.379 31.700 -0.040 0.000 0.788 78 N N 0.192 118.875 118.700 -0.027 0.000 2.207 78 N HA -0.051 4.689 4.740 0.001 0.000 0.182 78 N C 1.643 177.124 175.510 -0.050 0.000 1.020 78 N CA 1.309 54.344 53.050 -0.026 0.000 0.858 78 N CB -0.943 37.541 38.487 -0.006 0.000 0.991 78 N HN -0.082 nan 8.380 nan 0.000 0.427 79 A N -0.034 122.745 122.820 -0.067 0.000 2.186 79 A HA -0.010 4.311 4.320 0.001 0.000 0.219 79 A C 1.477 178.997 177.584 -0.107 0.000 1.159 79 A CA 1.035 52.988 52.037 -0.141 0.000 0.680 79 A CB -0.342 18.568 19.000 -0.149 0.000 0.787 79 A HN 0.390 nan 8.150 nan 0.000 0.467 80 L N -2.676 118.503 121.223 -0.074 0.000 3.259 80 L HA 0.192 4.532 4.340 0.001 0.000 0.292 80 L C 1.839 178.684 176.870 -0.040 0.000 1.219 80 L CA 0.175 54.979 54.840 -0.060 0.000 1.035 80 L CB 0.117 42.126 42.059 -0.083 0.000 1.424 80 L HN 0.082 nan 8.230 nan 0.000 0.603 81 S N 1.095 116.773 115.700 -0.037 0.000 2.399 81 S HA -0.343 4.127 4.470 0.001 0.000 0.235 81 S C 2.178 176.777 174.600 -0.002 0.000 1.063 81 S CA 2.179 60.367 58.200 -0.021 0.000 1.070 81 S CB -0.050 63.141 63.200 -0.014 0.000 0.904 81 S HN 0.591 nan 8.310 nan 0.000 0.456 82 A N 1.453 124.277 122.820 0.006 0.000 1.824 82 A HA -0.029 4.291 4.320 0.001 0.000 0.215 82 A C 1.978 179.589 177.584 0.045 0.000 1.209 82 A CA 1.387 53.439 52.037 0.024 0.000 0.614 82 A CB -1.008 18.007 19.000 0.026 0.000 0.852 82 A HN 0.407 nan 8.150 nan 0.000 0.447 83 L N 0.350 121.617 121.223 0.073 0.000 2.089 83 L HA -0.186 4.154 4.340 0.001 0.000 0.213 83 L C 2.829 179.825 176.870 0.210 0.000 1.079 83 L CA 2.240 57.189 54.840 0.181 0.000 0.758 83 L CB -1.589 40.575 42.059 0.175 0.000 0.891 83 L HN 0.531 nan 8.230 nan 0.000 0.433 84 S N -0.571 115.157 115.700 0.045 0.000 2.353 84 S HA -0.226 4.244 4.470 0.001 0.000 0.222 84 S C 1.671 176.207 174.600 -0.108 0.000 1.035 84 S CA 1.826 59.988 58.200 -0.064 0.000 1.025 84 S CB -0.150 62.987 63.200 -0.104 0.000 0.902 84 S HN 0.491 nan 8.310 nan 0.000 0.440 85 D N 0.518 120.896 120.400 -0.037 0.000 2.123 85 D HA -0.089 4.551 4.640 0.001 0.000 0.196 85 D C 1.849 178.143 176.300 -0.011 0.000 0.992 85 D CA 1.121 55.139 54.000 0.029 0.000 0.833 85 D CB -0.262 40.624 40.800 0.143 0.000 0.954 85 D HN 0.308 nan 8.370 nan 0.000 0.455 86 L N -0.098 121.121 121.223 -0.006 0.000 2.083 86 L HA -0.129 4.211 4.340 0.001 0.000 0.209 86 L C 1.588 178.366 176.870 -0.153 0.000 1.083 86 L CA 1.974 56.770 54.840 -0.073 0.000 0.752 86 L CB -0.708 41.289 42.059 -0.104 0.000 0.899 86 L HN 0.117 nan 8.230 nan 0.000 0.433 87 H N -0.751 118.284 119.070 -0.060 0.000 2.343 87 H HA 0.158 4.715 4.556 0.000 0.000 0.303 87 H C 2.111 177.365 175.328 -0.123 0.000 1.068 87 H CA 1.467 57.492 56.048 -0.038 0.000 1.359 87 H CB -0.285 29.531 29.762 0.090 0.000 1.402 87 H HN 0.473 nan 8.280 nan 0.000 0.515 88 A N 0.895 123.561 122.820 -0.255 0.000 1.821 88 A HA -0.169 4.151 4.320 0.001 0.000 0.215 88 A C 1.891 179.310 177.584 -0.276 0.000 1.214 88 A CA 1.639 53.303 52.037 -0.621 0.000 0.608 88 A CB -0.659 17.690 19.000 -1.085 0.000 0.862 88 A HN 0.432 nan 8.150 nan 0.000 0.448 89 H N -0.506 118.525 119.070 -0.065 0.000 2.307 89 H HA -0.043 4.513 4.556 0.000 0.000 0.303 89 H C 2.091 177.422 175.328 0.006 0.000 1.073 89 H CA 1.763 57.808 56.048 -0.005 0.000 1.338 89 H CB -0.476 29.273 29.762 -0.021 0.000 1.389 89 H HN 0.541 nan 8.280 nan 0.000 0.503 90 K N 0.719 121.178 120.400 0.098 0.000 1.991 90 K HA -0.012 4.308 4.320 0.001 0.000 0.207 90 K C 2.270 178.877 176.600 0.013 0.000 1.045 90 K CA 0.767 57.074 56.287 0.032 0.000 0.937 90 K CB 0.010 32.498 32.500 -0.020 0.000 0.720 90 K HN 0.077 nan 8.250 nan 0.000 0.438 91 L N 0.318 121.532 121.223 -0.015 0.000 2.270 91 L HA 0.077 4.418 4.340 0.001 0.000 0.210 91 L C 0.434 177.377 176.870 0.123 0.000 1.104 91 L CA 0.229 55.072 54.840 0.004 0.000 0.804 91 L CB -0.222 41.774 42.059 -0.104 0.000 0.937 91 L HN 0.280 nan 8.230 nan 0.000 0.450 92 R N 0.423 121.013 120.500 0.150 0.000 3.322 92 R HA -0.147 4.193 4.340 0.001 0.000 0.253 92 R C -0.327 176.160 176.300 0.310 0.000 0.987 92 R CA -0.034 56.232 56.100 0.276 0.000 0.666 92 R CB -2.112 28.319 30.300 0.218 0.000 1.072 92 R HN 0.103 nan 8.270 nan 0.000 0.447 93 V N 1.303 121.345 119.914 0.213 0.000 2.655 93 V HA -0.032 4.089 4.120 0.001 0.000 0.300 93 V C 1.147 177.340 176.094 0.165 0.000 1.044 93 V CA 0.060 62.312 62.300 -0.079 0.000 1.095 93 V CB 1.196 32.802 31.823 -0.363 0.000 0.952 93 V HN 0.178 nan 8.190 nan 0.000 0.485 94 D N 7.662 128.142 120.400 0.133 0.000 2.425 94 D HA 0.082 4.723 4.640 0.001 0.000 0.247 94 D C -1.263 175.119 176.300 0.137 0.000 1.147 94 D CA -1.594 52.477 54.000 0.117 0.000 0.879 94 D CB 1.795 42.676 40.800 0.134 0.000 1.179 94 D HN 0.298 nan 8.370 nan 0.000 0.456 95 P HA -0.141 nan 4.420 nan 0.000 0.224 95 P C 1.560 179.002 177.300 0.237 0.000 1.142 95 P CA 0.340 63.635 63.100 0.324 0.000 0.778 95 P CB 0.470 32.263 31.700 0.155 0.000 0.764 96 V N 0.782 120.754 119.914 0.098 0.000 2.358 96 V HA -0.220 3.900 4.120 0.001 0.000 0.246 96 V C 2.017 178.109 176.094 -0.002 0.000 1.047 96 V CA 2.089 64.410 62.300 0.035 0.000 1.035 96 V CB -1.547 30.278 31.823 0.003 0.000 0.658 96 V HN 0.131 nan 8.190 nan 0.000 0.452 97 N N -0.359 118.308 118.700 -0.055 0.000 2.417 97 N HA -0.185 4.555 4.740 0.001 0.000 0.187 97 N C 1.494 176.852 175.510 -0.253 0.000 1.027 97 N CA 1.325 54.271 53.050 -0.173 0.000 0.891 97 N CB -0.260 38.050 38.487 -0.296 0.000 0.956 97 N HN 0.456 nan 8.380 nan 0.000 0.442 98 F N 1.243 121.158 119.950 -0.059 0.000 2.163 98 F HA 0.017 4.545 4.527 0.001 0.000 0.297 98 F C 1.959 177.721 175.800 -0.062 0.000 1.094 98 F CA 0.885 58.844 58.000 -0.069 0.000 1.290 98 F CB -0.120 38.831 39.000 -0.081 0.000 1.017 98 F HN -0.068 nan 8.300 nan 0.000 0.483 99 K N 0.158 120.617 120.400 0.097 0.000 2.360 99 K HA -0.103 4.217 4.320 0.001 0.000 0.201 99 K C 1.823 178.400 176.600 -0.038 0.000 1.046 99 K CA 1.000 57.301 56.287 0.023 0.000 0.945 99 K CB -0.272 32.217 32.500 -0.019 0.000 0.750 99 K HN 0.366 nan 8.250 nan 0.000 0.464 100 L N 0.009 121.165 121.223 -0.112 0.000 2.253 100 L HA -0.031 4.310 4.340 0.001 0.000 0.205 100 L C 2.229 179.097 176.870 -0.002 0.000 1.078 100 L CA 0.094 54.799 54.840 -0.225 0.000 0.805 100 L CB -0.188 41.627 42.059 -0.405 0.000 0.963 100 L HN 0.093 nan 8.230 nan 0.000 0.459 101 L N -0.451 120.766 121.223 -0.009 0.000 2.044 101 L HA -0.092 4.248 4.340 0.001 0.000 0.205 101 L C 2.545 179.447 176.870 0.054 0.000 1.075 101 L CA 1.714 56.562 54.840 0.012 0.000 0.747 101 L CB -0.467 41.571 42.059 -0.035 0.000 0.903 101 L HN 0.036 nan 8.230 nan 0.000 0.435 102 S N -0.910 114.835 115.700 0.074 0.000 2.374 102 S HA -0.302 4.168 4.470 0.001 0.000 0.227 102 S C 1.981 176.655 174.600 0.123 0.000 1.037 102 S CA 1.563 59.821 58.200 0.096 0.000 1.024 102 S CB -0.801 62.456 63.200 0.096 0.000 0.861 102 S HN 0.696 nan 8.310 nan 0.000 0.456 103 H N 0.090 119.197 119.070 0.061 0.000 2.321 103 H HA -0.082 4.474 4.556 0.000 0.000 0.300 103 H C 1.587 176.967 175.328 0.086 0.000 1.087 103 H CA 1.679 57.778 56.048 0.084 0.000 1.319 103 H CB -0.250 29.564 29.762 0.087 0.000 1.379 103 H HN 0.417 nan 8.280 nan 0.000 0.501 104 C N 1.103 120.401 119.300 -0.003 0.000 2.539 104 C HA 0.025 4.486 4.460 0.001 0.000 0.271 104 C C 2.490 177.429 174.990 -0.084 0.000 1.412 104 C CA -0.298 58.669 59.018 -0.085 0.000 1.729 104 C CB -0.921 26.837 27.740 0.029 0.000 1.739 104 C HN 0.475 nan 8.230 nan 0.000 0.570 105 L N -0.011 121.191 121.223 -0.034 0.000 2.221 105 L HA 0.196 4.536 4.340 0.001 0.000 0.202 105 L C 2.238 179.100 176.870 -0.014 0.000 1.074 105 L CA 1.312 56.160 54.840 0.014 0.000 0.795 105 L CB -1.189 40.920 42.059 0.083 0.000 0.960 105 L HN 0.239 nan 8.230 nan 0.000 0.458 106 L N -0.989 120.224 121.223 -0.016 0.000 1.978 106 L HA -0.301 4.039 4.340 0.001 0.000 0.218 106 L C 2.399 179.090 176.870 -0.299 0.000 1.075 106 L CA 1.571 56.384 54.840 -0.044 0.000 0.767 106 L CB -0.482 41.590 42.059 0.022 0.000 0.890 106 L HN 0.076 nan 8.230 nan 0.000 0.434 107 V N -0.923 118.782 119.914 -0.349 0.000 2.568 107 V HA -0.274 3.846 4.120 0.001 0.000 0.253 107 V C 2.381 178.304 176.094 -0.285 0.000 1.072 107 V CA 2.165 64.243 62.300 -0.369 0.000 1.084 107 V CB -0.750 30.849 31.823 -0.374 0.000 0.676 107 V HN 0.527 nan 8.190 nan 0.000 0.469 108 T N -0.069 114.347 114.554 -0.230 0.000 2.814 108 T HA -0.009 4.341 4.350 0.001 0.000 0.254 108 T C 1.890 176.399 174.700 -0.318 0.000 1.037 108 T CA 0.776 62.737 62.100 -0.232 0.000 1.143 108 T CB -0.224 68.517 68.868 -0.213 0.000 0.866 108 T HN 0.124 nan 8.240 nan 0.000 0.431 109 L N 1.856 122.924 121.223 -0.259 0.000 1.963 109 L HA -0.124 4.216 4.340 0.001 0.000 0.220 109 L C 2.936 179.642 176.870 -0.272 0.000 1.076 109 L CA 2.193 56.919 54.840 -0.190 0.000 0.772 109 L CB -1.704 40.370 42.059 0.025 0.000 0.892 109 L HN 0.288 nan 8.230 nan 0.000 0.435 110 A N -0.865 121.586 122.820 -0.614 0.000 1.927 110 A HA -0.240 4.080 4.320 0.001 0.000 0.220 110 A C 2.397 179.741 177.584 -0.400 0.000 1.185 110 A CA 2.304 53.818 52.037 -0.872 0.000 0.639 110 A CB -0.915 17.287 19.000 -1.329 0.000 0.820 110 A HN 0.493 nan 8.150 nan 0.000 0.451 111 A N -1.988 120.659 122.820 -0.287 0.000 2.067 111 A HA -0.113 4.207 4.320 0.001 0.000 0.219 111 A C 1.679 179.112 177.584 -0.250 0.000 1.158 111 A CA 1.308 53.227 52.037 -0.197 0.000 0.661 111 A CB -0.601 18.347 19.000 -0.087 0.000 0.801 111 A HN 0.747 nan 8.150 nan 0.000 0.452 112 H N -1.682 117.186 119.070 -0.338 0.000 2.581 112 H HA 0.354 4.910 4.556 0.000 0.000 0.275 112 H C -0.899 174.330 175.328 -0.164 0.000 1.126 112 H CA -0.041 55.836 56.048 -0.285 0.000 1.097 112 H CB 0.357 29.784 29.762 -0.558 0.000 1.626 112 H HN 0.406 nan 8.280 nan 0.000 0.565 113 L N -0.197 121.005 121.223 -0.035 0.000 2.613 113 L HA 0.291 4.631 4.340 0.001 0.000 0.275 113 L C -2.158 174.743 176.870 0.052 0.000 1.453 113 L CA -1.282 53.572 54.840 0.024 0.000 0.725 113 L CB 1.042 43.145 42.059 0.073 0.000 1.013 113 L HN -0.180 nan 8.230 nan 0.000 0.520 114 P HA -0.282 nan 4.420 nan 0.000 0.214 114 P C 1.600 178.927 177.300 0.046 0.000 1.163 114 P CA 2.267 65.379 63.100 0.020 0.000 0.889 114 P CB 0.391 32.082 31.700 -0.016 0.000 0.790 115 A N 0.147 122.984 122.820 0.029 0.000 1.972 115 A HA -0.160 4.160 4.320 0.001 0.000 0.219 115 A C 2.038 179.650 177.584 0.046 0.000 1.169 115 A CA 1.517 53.572 52.037 0.030 0.000 0.635 115 A CB -0.732 18.278 19.000 0.016 0.000 0.810 115 A HN 0.165 nan 8.150 nan 0.000 0.446 116 E N -1.765 118.474 120.200 0.065 0.000 2.452 116 E HA 0.101 4.452 4.350 0.001 0.000 0.197 116 E C -0.293 176.375 176.600 0.115 0.000 1.022 116 E CA -0.144 56.300 56.400 0.073 0.000 0.890 116 E CB -0.077 29.664 29.700 0.069 0.000 0.918 116 E HN 0.559 nan 8.360 nan 0.000 0.496 117 F N 3.561 123.511 119.950 0.001 0.000 2.626 117 F HA 0.102 4.629 4.527 0.001 0.000 0.353 117 F C 0.034 175.851 175.800 0.029 0.000 1.230 117 F CA -0.284 57.718 58.000 0.004 0.000 1.298 117 F CB -0.252 38.728 39.000 -0.034 0.000 1.670 117 F HN -0.300 nan 8.300 nan 0.000 0.633 118 T N 3.275 117.772 114.554 -0.094 0.000 2.898 118 T HA 0.108 4.458 4.350 0.001 0.000 0.301 118 T C -1.550 173.079 174.700 -0.118 0.000 1.049 118 T CA -1.288 60.773 62.100 -0.065 0.000 1.095 118 T CB 0.699 69.530 68.868 -0.061 0.000 0.976 118 T HN 0.201 nan 8.240 nan 0.000 0.539 119 P HA 0.008 nan 4.420 nan 0.000 0.234 119 P C 0.822 178.070 177.300 -0.087 0.000 1.162 119 P CA 0.434 63.513 63.100 -0.035 0.000 0.759 119 P CB -0.213 31.485 31.700 -0.005 0.000 0.813 120 A N -0.753 122.010 122.820 -0.094 0.000 1.920 120 A HA 0.024 4.345 4.320 0.001 0.000 0.209 120 A C 2.172 179.695 177.584 -0.102 0.000 1.229 120 A CA 0.739 52.729 52.037 -0.080 0.000 0.671 120 A CB -0.986 17.981 19.000 -0.055 0.000 0.886 120 A HN 0.013 nan 8.150 nan 0.000 0.461 121 V N 0.130 119.954 119.914 -0.150 0.000 2.427 121 V HA -0.264 3.857 4.120 0.001 0.000 0.248 121 V C 2.392 178.317 176.094 -0.281 0.000 1.051 121 V CA 2.213 64.404 62.300 -0.181 0.000 1.048 121 V CB -1.167 30.538 31.823 -0.195 0.000 0.666 121 V HN 0.838 nan 8.190 nan 0.000 0.456 122 H N 0.251 118.917 119.070 -0.673 0.000 2.387 122 H HA -0.184 4.373 4.556 0.000 0.000 0.299 122 H C 2.206 177.398 175.328 -0.226 0.000 1.099 122 H CA 1.422 56.988 56.048 -0.803 0.000 1.315 122 H CB 0.151 29.514 29.762 -0.666 0.000 1.380 122 H HN 0.436 nan 8.280 nan 0.000 0.513 123 A N 0.049 122.842 122.820 -0.045 0.000 1.854 123 A HA -0.121 4.199 4.320 0.001 0.000 0.214 123 A C 2.596 180.193 177.584 0.021 0.000 1.192 123 A CA 1.417 53.426 52.037 -0.047 0.000 0.611 123 A CB -0.777 18.174 19.000 -0.082 0.000 0.832 123 A HN 0.473 nan 8.150 nan 0.000 0.442 124 S N 0.138 115.841 115.700 0.005 0.000 2.359 124 S HA -0.143 4.328 4.470 0.001 0.000 0.224 124 S C 1.870 176.526 174.600 0.093 0.000 1.035 124 S CA 1.534 59.753 58.200 0.033 0.000 1.018 124 S CB -0.546 62.654 63.200 0.000 0.000 0.876 124 S HN 0.467 nan 8.310 nan 0.000 0.448 125 L N 1.054 122.334 121.223 0.095 0.000 2.042 125 L HA -0.218 4.122 4.340 0.001 0.000 0.210 125 L C 2.442 179.469 176.870 0.262 0.000 1.076 125 L CA 1.821 56.767 54.840 0.176 0.000 0.749 125 L CB -0.633 41.546 42.059 0.199 0.000 0.893 125 L HN 0.355 nan 8.230 nan 0.000 0.432 126 D N -0.120 120.418 120.400 0.231 0.000 2.123 126 D HA -0.214 4.427 4.640 0.001 0.000 0.196 126 D C 2.134 178.519 176.300 0.141 0.000 0.992 126 D CA 1.412 55.538 54.000 0.210 0.000 0.833 126 D CB 0.182 41.106 40.800 0.208 0.000 0.954 126 D HN 0.159 nan 8.370 nan 0.000 0.455 127 K N -0.668 119.803 120.400 0.119 0.000 2.057 127 K HA -0.117 4.203 4.320 0.001 0.000 0.207 127 K C 2.081 178.731 176.600 0.084 0.000 1.049 127 K CA 1.191 57.526 56.287 0.080 0.000 0.931 127 K CB -0.406 32.130 32.500 0.060 0.000 0.714 127 K HN 0.274 nan 8.250 nan 0.000 0.440 128 F N 1.703 121.643 119.950 -0.017 0.000 2.234 128 F HA -0.092 4.435 4.527 0.000 0.000 0.299 128 F C 1.583 177.348 175.800 -0.059 0.000 1.087 128 F CA 1.113 59.087 58.000 -0.043 0.000 1.340 128 F CB -0.147 38.821 39.000 -0.054 0.000 1.031 128 F HN -0.121 nan 8.300 nan 0.000 0.500 129 L N 0.161 121.219 121.223 -0.274 0.000 2.156 129 L HA -0.076 4.265 4.340 0.001 0.000 0.208 129 L C 2.846 179.544 176.870 -0.287 0.000 1.095 129 L CA 0.953 55.570 54.840 -0.372 0.000 0.770 129 L CB -1.062 40.999 42.059 0.005 0.000 0.914 129 L HN 0.297 nan 8.230 nan 0.000 0.439 130 A N -0.703 122.021 122.820 -0.159 0.000 1.930 130 A HA -0.162 4.158 4.320 0.001 0.000 0.217 130 A C 2.503 179.971 177.584 -0.194 0.000 1.175 130 A CA 1.848 53.808 52.037 -0.127 0.000 0.627 130 A CB -0.472 18.493 19.000 -0.058 0.000 0.815 130 A HN 0.340 nan 8.150 nan 0.000 0.443 131 S N -0.338 115.223 115.700 -0.231 0.000 2.353 131 S HA -0.152 4.318 4.470 0.001 0.000 0.222 131 S C 1.935 176.347 174.600 -0.313 0.000 1.035 131 S CA 1.511 59.571 58.200 -0.233 0.000 1.025 131 S CB -0.546 62.531 63.200 -0.206 0.000 0.902 131 S HN 0.348 nan 8.310 nan 0.000 0.440 132 V N 1.714 121.343 119.914 -0.474 0.000 2.255 132 V HA -0.204 3.916 4.120 0.001 0.000 0.247 132 V C 2.467 178.327 176.094 -0.389 0.000 1.051 132 V CA 2.103 64.124 62.300 -0.465 0.000 1.018 132 V CB -0.992 30.462 31.823 -0.615 0.000 0.641 132 V HN 0.436 nan 8.190 nan 0.000 0.445 133 S N -0.732 114.746 115.700 -0.371 0.000 2.370 133 S HA -0.232 4.238 4.470 0.001 0.000 0.226 133 S C 2.055 176.347 174.600 -0.514 0.000 1.033 133 S CA 1.947 59.855 58.200 -0.485 0.000 1.011 133 S CB -0.491 62.546 63.200 -0.271 0.000 0.852 133 S HN 0.680 nan 8.310 nan 0.000 0.457 134 T N 2.477 116.837 114.554 -0.323 0.000 2.607 134 T HA -0.136 4.214 4.350 0.001 0.000 0.267 134 T C 1.976 176.516 174.700 -0.267 0.000 1.049 134 T CA 1.755 63.709 62.100 -0.244 0.000 1.162 134 T CB -0.630 68.137 68.868 -0.169 0.000 0.863 134 T HN 0.227 nan 8.240 nan 0.000 0.424 135 V N 1.857 121.616 119.914 -0.259 0.000 2.231 135 V HA -0.184 3.936 4.120 0.001 0.000 0.248 135 V C 2.557 178.477 176.094 -0.290 0.000 1.054 135 V CA 1.690 63.852 62.300 -0.231 0.000 1.015 135 V CB -0.906 30.793 31.823 -0.206 0.000 0.638 135 V HN 0.469 nan 8.190 nan 0.000 0.444 136 L N 0.773 121.759 121.223 -0.395 0.000 2.351 136 L HA -0.136 4.204 4.340 0.001 0.000 0.220 136 L C 2.025 178.576 176.870 -0.531 0.000 1.127 136 L CA 2.082 56.638 54.840 -0.473 0.000 0.786 136 L CB -0.864 40.780 42.059 -0.692 0.000 0.914 136 L HN 0.719 nan 8.230 nan 0.000 0.443 137 T N -5.989 108.256 114.554 -0.515 0.000 3.252 137 T HA 0.087 4.437 4.350 0.001 0.000 0.286 137 T C 1.415 175.970 174.700 -0.241 0.000 1.013 137 T CA 0.284 62.145 62.100 -0.397 0.000 0.914 137 T CB 0.308 69.080 68.868 -0.161 0.000 1.131 137 T HN 0.246 nan 8.240 nan 0.000 0.529 138 S N 1.675 117.228 115.700 -0.245 0.000 2.436 138 S HA 0.020 4.491 4.470 0.001 0.000 0.228 138 S C 1.798 176.325 174.600 -0.123 0.000 1.014 138 S CA -0.133 57.983 58.200 -0.140 0.000 0.950 138 S CB -0.309 62.814 63.200 -0.128 0.000 0.784 138 S HN 0.313 nan 8.310 nan 0.000 0.504 139 K N 0.687 120.941 120.400 -0.244 0.000 2.442 139 K HA 0.018 4.338 4.320 0.001 0.000 0.198 139 K C 0.404 176.937 176.600 -0.111 0.000 1.042 139 K CA 0.644 56.800 56.287 -0.218 0.000 0.958 139 K CB -0.546 31.678 32.500 -0.460 0.000 0.766 139 K HN 0.517 nan 8.250 nan 0.000 0.474 140 Y N 0.878 121.133 120.300 -0.075 0.000 2.465 140 Y HA 0.066 4.617 4.550 0.001 0.000 0.311 140 Y C 0.835 176.725 175.900 -0.017 0.000 1.204 140 Y CA -0.140 57.939 58.100 -0.035 0.000 1.272 140 Y CB -0.173 38.263 38.460 -0.040 0.000 1.083 140 Y HN -0.096 nan 8.280 nan 0.000 0.508 141 R N 0.000 120.568 120.500 0.114 0.000 2.786 141 R HA 0.000 4.340 4.340 0.001 0.000 0.208 141 R CA 0.000 56.138 56.100 0.064 0.000 0.921 141 R CB 0.000 30.317 30.300 0.029 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535