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 2ri4_1_I DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKSNV KAAWGKVGGN AGAYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGE KVAAALTKAV GHLDDLPGTL SDLSDLHAXK LRVDPVNFKL DATA SEQUENCE LSHSLLVTLA CHLPNDFTPA VHASLDKFLA NVSTVLTS 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 0.000 176.100 176.094 0.010 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 2 L N 3.416 124.644 121.223 0.009 0.000 2.969 2 L HA 0.563 4.903 4.340 -0.000 0.000 0.250 2 L C 0.717 177.587 176.870 -0.001 0.000 0.953 2 L CA 0.410 55.256 54.840 0.009 0.000 1.066 2 L CB 0.625 42.700 42.059 0.025 0.000 1.497 2 L HN 0.500 nan 8.230 nan 0.000 0.512 3 S N 1.809 117.505 115.700 -0.005 0.000 2.642 3 S HA -0.361 4.109 4.470 -0.000 0.000 0.330 3 S C 1.527 176.121 174.600 -0.010 0.000 1.309 3 S CA 3.773 61.968 58.200 -0.009 0.000 1.141 3 S CB -0.600 62.593 63.200 -0.011 0.000 1.210 3 S HN 2.358 nan 8.310 nan 0.000 0.440 4 A N -1.420 121.392 122.820 -0.014 0.000 3.988 4 A HA 0.137 4.457 4.320 -0.000 0.000 0.193 4 A C 1.455 179.027 177.584 -0.021 0.000 1.133 4 A CA 1.088 53.114 52.037 -0.018 0.000 1.690 4 A CB -2.029 16.962 19.000 -0.015 0.000 0.802 4 A HN 1.434 nan 8.150 nan 0.000 0.729 5 A N 0.375 123.184 122.820 -0.019 0.000 1.855 5 A HA 0.066 4.386 4.320 -0.000 0.000 0.213 5 A C 1.635 179.204 177.584 -0.026 0.000 1.195 5 A CA 1.735 53.760 52.037 -0.020 0.000 0.610 5 A CB -0.483 18.507 19.000 -0.018 0.000 0.837 5 A HN 0.604 nan 8.150 nan 0.000 0.444 6 D N 0.557 120.944 120.400 -0.023 0.000 2.106 6 D HA -0.201 4.439 4.640 -0.000 0.000 0.191 6 D C 1.781 178.051 176.300 -0.050 0.000 0.997 6 D CA 1.649 55.633 54.000 -0.026 0.000 0.834 6 D CB -0.357 40.439 40.800 -0.007 0.000 0.956 6 D HN 0.458 nan 8.370 nan 0.000 0.448 7 K N 0.900 121.271 120.400 -0.048 0.000 2.034 7 K HA -0.163 4.157 4.320 -0.000 0.000 0.214 7 K C 2.532 179.081 176.600 -0.084 0.000 1.051 7 K CA 1.826 58.068 56.287 -0.075 0.000 0.931 7 K CB -0.407 32.062 32.500 -0.052 0.000 0.715 7 K HN 0.177 nan 8.250 nan 0.000 0.446 8 S N 1.126 116.793 115.700 -0.055 0.000 2.355 8 S HA -0.164 4.306 4.470 -0.000 0.000 0.222 8 S C 1.779 176.354 174.600 -0.042 0.000 1.031 8 S CA 1.316 59.489 58.200 -0.045 0.000 0.993 8 S CB -0.745 62.437 63.200 -0.030 0.000 0.859 8 S HN 0.311 nan 8.310 nan 0.000 0.453 9 N N 1.398 120.074 118.700 -0.039 0.000 2.027 9 N HA -0.156 4.583 4.740 -0.000 0.000 0.200 9 N C 1.737 177.222 175.510 -0.041 0.000 1.042 9 N CA 1.966 54.996 53.050 -0.033 0.000 0.871 9 N CB -0.571 37.896 38.487 -0.033 0.000 1.063 9 N HN 0.257 nan 8.380 nan 0.000 0.438 10 V N 1.244 121.099 119.914 -0.098 0.000 2.392 10 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 10 V C 2.162 178.172 176.094 -0.139 0.000 1.059 10 V CA 1.602 63.788 62.300 -0.190 0.000 1.051 10 V CB -0.466 31.069 31.823 -0.480 0.000 0.658 10 V HN 0.262 nan 8.190 nan 0.000 0.455 11 K N 0.374 120.702 120.400 -0.119 0.000 2.074 11 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 11 K C 2.154 178.776 176.600 0.038 0.000 1.048 11 K CA 1.804 58.063 56.287 -0.046 0.000 0.926 11 K CB -0.537 31.931 32.500 -0.053 0.000 0.713 11 K HN 0.505 nan 8.250 nan 0.000 0.444 12 A N -0.067 122.769 122.820 0.026 0.000 1.975 12 A HA 0.142 4.462 4.320 -0.000 0.000 0.215 12 A C 2.196 179.824 177.584 0.074 0.000 1.170 12 A CA 1.229 53.290 52.037 0.040 0.000 0.656 12 A CB -0.497 18.514 19.000 0.018 0.000 0.821 12 A HN 0.304 nan 8.150 nan 0.000 0.449 13 A N -1.185 121.697 122.820 0.104 0.000 1.898 13 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 13 A C 2.126 179.835 177.584 0.208 0.000 1.181 13 A CA 1.214 53.344 52.037 0.156 0.000 0.620 13 A CB -0.807 18.305 19.000 0.187 0.000 0.819 13 A HN 0.796 nan 8.150 nan 0.000 0.442 14 W N 0.454 121.747 121.300 -0.011 0.000 2.379 14 W HA -0.116 4.544 4.660 -0.001 0.000 0.307 14 W C 2.297 178.809 176.519 -0.012 0.000 1.200 14 W CA 1.326 58.665 57.345 -0.009 0.000 1.297 14 W CB -0.457 28.969 29.460 -0.058 0.000 1.140 14 W HN 0.426 nan 8.180 nan 0.000 0.507 15 G N 0.945 109.817 108.800 0.121 0.000 2.513 15 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.219 15 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.219 15 G C 1.601 176.472 174.900 -0.048 0.000 1.160 15 G CA 1.049 46.162 45.100 0.021 0.000 0.767 15 G HN 0.078 nan 8.290 nan 0.000 0.571 16 K N 0.048 120.434 120.400 -0.024 0.000 2.152 16 K HA -0.014 4.306 4.320 -0.000 0.000 0.206 16 K C 2.627 179.170 176.600 -0.095 0.000 1.048 16 K CA 0.758 57.025 56.287 -0.032 0.000 0.933 16 K CB -0.555 31.954 32.500 0.015 0.000 0.721 16 K HN 0.295 nan 8.250 nan 0.000 0.447 17 V N 0.362 120.161 119.914 -0.192 0.000 2.427 17 V HA -0.169 3.950 4.120 -0.000 0.000 0.248 17 V C 1.781 177.610 176.094 -0.441 0.000 1.051 17 V CA 1.543 63.622 62.300 -0.369 0.000 1.048 17 V CB -0.957 30.414 31.823 -0.753 0.000 0.666 17 V HN 0.629 nan 8.190 nan 0.000 0.456 18 G N 0.443 109.015 108.800 -0.381 0.000 2.672 18 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.324 18 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.324 18 G C 1.016 175.740 174.900 -0.293 0.000 1.286 18 G CA 0.407 45.350 45.100 -0.262 0.000 1.004 18 G HN 1.017 nan 8.290 nan 0.000 0.548 19 G N -0.069 108.593 108.800 -0.229 0.000 3.061 19 G HA2 0.249 4.209 3.960 -0.000 0.000 0.208 19 G HA3 0.249 4.209 3.960 -0.000 0.000 0.208 19 G C 1.017 175.746 174.900 -0.285 0.000 1.175 19 G CA 1.130 46.108 45.100 -0.203 0.000 0.812 19 G HN 0.513 nan 8.290 nan 0.000 0.523 20 N N 0.117 118.541 118.700 -0.460 0.000 2.184 20 N HA 0.145 4.885 4.740 -0.000 0.000 0.206 20 N C 2.060 176.999 175.510 -0.951 0.000 1.151 20 N CA 0.436 53.053 53.050 -0.722 0.000 0.878 20 N CB 0.637 38.594 38.487 -0.884 0.000 1.014 20 N HN 0.199 nan 8.380 nan 0.000 0.512 21 A N 0.541 122.968 122.820 -0.655 0.000 2.024 21 A HA -0.009 4.311 4.320 -0.000 0.000 0.220 21 A C 2.180 179.639 177.584 -0.208 0.000 1.164 21 A CA 1.854 53.617 52.037 -0.457 0.000 0.643 21 A CB -0.854 17.917 19.000 -0.381 0.000 0.806 21 A HN 0.298 nan 8.150 nan 0.000 0.451 22 G N -0.414 108.261 108.800 -0.208 0.000 2.484 22 G HA2 0.013 3.973 3.960 -0.000 0.000 0.215 22 G HA3 0.013 3.973 3.960 -0.000 0.000 0.215 22 G C 1.801 176.652 174.900 -0.082 0.000 1.219 22 G CA 1.401 46.440 45.100 -0.101 0.000 0.791 22 G HN 0.797 nan 8.290 nan 0.000 0.550 23 A N -0.139 122.602 122.820 -0.132 0.000 1.933 23 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 23 A C 2.279 179.928 177.584 0.109 0.000 1.175 23 A CA 1.618 53.639 52.037 -0.027 0.000 0.628 23 A CB -0.643 18.347 19.000 -0.016 0.000 0.814 23 A HN 0.400 nan 8.150 nan 0.000 0.444 24 Y N 0.116 120.289 120.300 -0.212 0.000 2.333 24 Y HA -0.078 4.472 4.550 -0.000 0.000 0.290 24 Y C 2.682 178.510 175.900 -0.119 0.000 1.144 24 Y CA 0.287 58.242 58.100 -0.243 0.000 1.228 24 Y CB -1.467 36.818 38.460 -0.292 0.000 0.985 24 Y HN 0.320 nan 8.280 nan 0.000 0.542 25 G N -0.843 108.011 108.800 0.090 0.000 2.408 25 G HA2 -0.040 3.919 3.960 -0.000 0.000 0.215 25 G HA3 -0.040 3.919 3.960 -0.000 0.000 0.215 25 G C 1.904 176.818 174.900 0.022 0.000 1.156 25 G CA 0.769 45.906 45.100 0.061 0.000 0.793 25 G HN 0.429 nan 8.290 nan 0.000 0.535 26 A N 0.614 123.447 122.820 0.022 0.000 1.929 26 A HA 0.096 4.416 4.320 -0.000 0.000 0.216 26 A C 2.090 179.663 177.584 -0.018 0.000 1.176 26 A CA 1.816 53.859 52.037 0.011 0.000 0.628 26 A CB -0.312 18.695 19.000 0.012 0.000 0.816 26 A HN 0.443 nan 8.150 nan 0.000 0.444 27 E N 0.071 120.264 120.200 -0.012 0.000 2.072 27 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 27 E C 2.133 178.693 176.600 -0.067 0.000 0.982 27 E CA 0.904 57.286 56.400 -0.030 0.000 0.803 27 E CB -0.251 29.442 29.700 -0.011 0.000 0.755 27 E HN 0.492 nan 8.360 nan 0.000 0.453 28 A N 1.537 124.314 122.820 -0.071 0.000 1.917 28 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 28 A C 2.215 179.696 177.584 -0.172 0.000 1.182 28 A CA 1.287 53.264 52.037 -0.099 0.000 0.633 28 A CB -0.758 18.207 19.000 -0.058 0.000 0.819 28 A HN 0.326 nan 8.150 nan 0.000 0.448 29 L N -0.953 120.147 121.223 -0.204 0.000 1.943 29 L HA -0.249 4.091 4.340 -0.000 0.000 0.215 29 L C 2.710 179.306 176.870 -0.458 0.000 1.074 29 L CA 2.053 56.628 54.840 -0.441 0.000 0.759 29 L CB -0.874 41.009 42.059 -0.293 0.000 0.888 29 L HN 0.504 nan 8.230 nan 0.000 0.433 30 E N -0.197 119.913 120.200 -0.150 0.000 2.136 30 E HA -0.313 4.037 4.350 -0.000 0.000 0.208 30 E C 2.289 178.866 176.600 -0.039 0.000 1.035 30 E CA 1.746 58.143 56.400 -0.005 0.000 0.838 30 E CB -0.127 29.566 29.700 -0.013 0.000 0.748 30 E HN 0.391 nan 8.360 nan 0.000 0.459 31 R N -0.056 120.391 120.500 -0.088 0.000 2.083 31 R HA -0.135 4.205 4.340 -0.000 0.000 0.237 31 R C 2.486 178.753 176.300 -0.056 0.000 1.137 31 R CA 1.420 57.475 56.100 -0.074 0.000 0.951 31 R CB -0.330 29.913 30.300 -0.095 0.000 0.851 31 R HN 0.278 nan 8.270 nan 0.000 0.434 32 M N -0.079 119.439 119.600 -0.136 0.000 2.080 32 M HA -0.176 4.304 4.480 -0.000 0.000 0.260 32 M C 1.616 177.971 176.300 0.091 0.000 1.068 32 M CA 1.809 57.091 55.300 -0.030 0.000 1.109 32 M CB -0.081 32.358 32.600 -0.268 0.000 1.342 32 M HN 0.041 nan 8.290 nan 0.000 0.405 33 F N 0.091 120.092 119.950 0.085 0.000 2.269 33 F HA -0.144 4.384 4.527 0.001 0.000 0.301 33 F C 2.123 177.954 175.800 0.051 0.000 1.082 33 F CA 0.960 59.001 58.000 0.068 0.000 1.360 33 F CB -0.812 38.193 39.000 0.008 0.000 1.041 33 F HN 0.170 nan 8.300 nan 0.000 0.512 34 L N -1.680 119.650 121.223 0.180 0.000 2.253 34 L HA -0.057 4.283 4.340 -0.000 0.000 0.205 34 L C 2.240 179.088 176.870 -0.037 0.000 1.078 34 L CA 0.751 55.635 54.840 0.073 0.000 0.805 34 L CB -0.421 41.664 42.059 0.044 0.000 0.963 34 L HN 0.008 nan 8.230 nan 0.000 0.459 35 S N -0.373 115.228 115.700 -0.164 0.000 2.406 35 S HA 0.045 4.515 4.470 -0.000 0.000 0.224 35 S C 0.327 174.583 174.600 -0.574 0.000 1.030 35 S CA 0.679 58.586 58.200 -0.488 0.000 0.958 35 S CB 0.042 62.737 63.200 -0.842 0.000 0.811 35 S HN 0.179 nan 8.310 nan 0.000 0.489 36 F N 1.095 121.092 119.950 0.078 0.000 2.449 36 F HA 0.420 4.947 4.527 -0.001 0.000 0.344 36 F C -2.259 173.618 175.800 0.128 0.000 1.180 36 F CA -2.562 55.494 58.000 0.093 0.000 1.209 36 F CB 0.854 39.906 39.000 0.087 0.000 1.440 36 F HN -0.056 nan 8.300 nan 0.000 0.526 37 P HA -0.205 nan 4.420 nan 0.000 0.216 37 P C 1.835 179.253 177.300 0.198 0.000 1.153 37 P CA 2.110 65.319 63.100 0.182 0.000 0.858 37 P CB -0.114 31.652 31.700 0.110 0.000 0.789 38 T N -3.067 111.605 114.554 0.196 0.000 2.802 38 T HA -0.242 4.108 4.350 -0.000 0.000 0.269 38 T C 1.753 176.588 174.700 0.225 0.000 1.062 38 T CA 2.144 64.345 62.100 0.167 0.000 1.133 38 T CB -1.922 67.036 68.868 0.149 0.000 0.852 38 T HN 0.292 nan 8.240 nan 0.000 0.485 39 T N -0.035 114.706 114.554 0.311 0.000 2.951 39 T HA 0.020 4.370 4.350 -0.000 0.000 0.268 39 T C 1.824 176.825 174.700 0.502 0.000 1.073 39 T CA 0.904 63.247 62.100 0.406 0.000 1.134 39 T CB -0.487 68.572 68.868 0.317 0.000 0.884 39 T HN 0.443 nan 8.240 nan 0.000 0.479 40 K N 1.007 121.637 120.400 0.384 0.000 2.127 40 K HA -0.226 4.094 4.320 -0.000 0.000 0.212 40 K C 2.641 179.303 176.600 0.103 0.000 1.050 40 K CA 2.277 58.655 56.287 0.150 0.000 0.929 40 K CB -0.812 31.715 32.500 0.043 0.000 0.715 40 K HN 0.742 nan 8.250 nan 0.000 0.457 41 T N -1.926 112.663 114.554 0.058 0.000 2.929 41 T HA -0.167 4.183 4.350 -0.000 0.000 0.271 41 T C 1.649 176.237 174.700 -0.187 0.000 1.085 41 T CA 1.019 63.062 62.100 -0.096 0.000 1.125 41 T CB -0.349 68.386 68.868 -0.222 0.000 0.874 41 T HN 0.208 nan 8.240 nan 0.000 0.494 42 Y N 0.351 120.595 120.300 -0.093 0.000 2.516 42 Y HA 0.314 4.864 4.550 0.001 0.000 0.291 42 Y C 0.614 176.151 175.900 -0.605 0.000 1.131 42 Y CA -0.065 57.827 58.100 -0.347 0.000 1.281 42 Y CB -0.070 38.110 38.460 -0.468 0.000 1.013 42 Y HN 0.290 nan 8.280 nan 0.000 0.554 43 F N 0.123 119.978 119.950 -0.159 0.000 2.739 43 F HA 0.334 4.861 4.527 -0.001 0.000 0.345 43 F C -1.743 173.837 175.800 -0.367 0.000 1.373 43 F CA -2.280 55.397 58.000 -0.540 0.000 1.160 43 F CB 0.423 38.821 39.000 -1.004 0.000 1.137 43 F HN -0.115 nan 8.300 nan 0.000 0.524 44 P HA -0.185 nan 4.420 nan 0.000 0.222 44 P C 0.675 178.052 177.300 0.128 0.000 1.147 44 P CA 1.607 64.747 63.100 0.066 0.000 0.790 44 P CB -0.319 31.431 31.700 0.083 0.000 0.780 45 H N -4.254 114.908 119.070 0.154 0.000 2.519 45 H HA 0.354 4.910 4.556 -0.001 0.000 0.289 45 H C -0.258 175.314 175.328 0.405 0.000 1.040 45 H CA -0.675 55.505 56.048 0.221 0.000 1.165 45 H CB -0.693 29.194 29.762 0.209 0.000 1.462 45 H HN -0.093 nan 8.280 nan 0.000 0.555 46 F N 1.609 121.414 119.950 -0.242 0.000 2.469 46 F HA 0.201 4.728 4.527 -0.001 0.000 0.332 46 F C 0.070 175.781 175.800 -0.148 0.000 1.103 46 F CA -2.143 55.738 58.000 -0.199 0.000 0.979 46 F CB 1.447 40.266 39.000 -0.302 0.000 1.137 46 F HN 0.128 nan 8.300 nan 0.000 0.463 47 D N 3.878 124.294 120.400 0.028 0.000 2.389 47 D HA 0.053 4.693 4.640 -0.000 0.000 0.263 47 D C 0.346 176.641 176.300 -0.009 0.000 1.255 47 D CA 0.503 54.501 54.000 -0.004 0.000 0.914 47 D CB 0.544 41.329 40.800 -0.024 0.000 1.116 47 D HN 0.562 nan 8.370 nan 0.000 0.502 48 L N 2.881 124.071 121.223 -0.055 0.000 2.700 48 L HA 0.104 4.444 4.340 -0.000 0.000 0.234 48 L C 1.240 178.082 176.870 -0.046 0.000 1.156 48 L CA -0.383 54.382 54.840 -0.125 0.000 0.946 48 L CB -0.150 41.697 42.059 -0.354 0.000 1.216 48 L HN 0.295 nan 8.230 nan 0.000 0.493 49 S N -0.459 115.237 115.700 -0.006 0.000 2.569 49 S HA -0.074 4.396 4.470 -0.000 0.000 0.274 49 S C 0.239 174.885 174.600 0.076 0.000 1.353 49 S CA -0.204 58.020 58.200 0.040 0.000 1.023 49 S CB 0.293 63.517 63.200 0.039 0.000 0.876 49 S HN 0.439 nan 8.310 nan 0.000 0.540 50 H N 1.579 120.660 119.070 0.018 0.000 3.034 50 H HA 0.347 4.903 4.556 -0.000 0.000 0.324 50 H C 1.368 176.708 175.328 0.021 0.000 1.015 50 H CA 1.424 57.488 56.048 0.027 0.000 1.429 50 H CB -0.202 29.573 29.762 0.022 0.000 1.429 50 H HN 1.153 nan 8.280 nan 0.000 0.585 51 G N 3.892 112.629 108.800 -0.104 0.000 2.256 51 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.272 51 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.272 51 G C -0.192 174.711 174.900 0.005 0.000 1.076 51 G CA 0.301 45.392 45.100 -0.014 0.000 0.882 51 G HN 0.963 nan 8.290 nan 0.000 0.497 52 S N -0.936 114.757 115.700 -0.011 0.000 2.438 52 S HA 0.756 5.226 4.470 -0.000 0.000 0.316 52 S C 1.578 176.163 174.600 -0.025 0.000 1.084 52 S CA 0.416 58.608 58.200 -0.013 0.000 1.107 52 S CB 1.935 65.127 63.200 -0.013 0.000 0.981 52 S HN 1.800 nan 8.310 nan 0.000 0.466 53 A N 3.162 125.962 122.820 -0.033 0.000 2.067 53 A HA -0.248 4.072 4.320 -0.000 0.000 0.224 53 A C 2.149 179.696 177.584 -0.063 0.000 1.172 53 A CA 2.055 54.070 52.037 -0.038 0.000 0.662 53 A CB -0.852 18.123 19.000 -0.041 0.000 0.814 53 A HN 0.919 nan 8.150 nan 0.000 0.468 54 Q N -1.167 118.557 119.800 -0.126 0.000 2.137 54 Q HA -0.035 4.305 4.340 -0.000 0.000 0.198 54 Q C 2.097 178.083 176.000 -0.024 0.000 0.960 54 Q CA 1.328 56.970 55.803 -0.268 0.000 0.847 54 Q CB -0.155 28.200 28.738 -0.638 0.000 0.915 54 Q HN 0.537 nan 8.270 nan 0.000 0.448 55 V N 0.796 120.755 119.914 0.075 0.000 2.453 55 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 55 V C 2.064 178.234 176.094 0.127 0.000 1.048 55 V CA 1.541 63.945 62.300 0.173 0.000 1.049 55 V CB -0.294 31.611 31.823 0.137 0.000 0.672 55 V HN 0.181 nan 8.190 nan 0.000 0.457 56 K N 0.879 121.314 120.400 0.059 0.000 2.002 56 K HA -0.095 4.225 4.320 -0.000 0.000 0.209 56 K C 2.152 178.790 176.600 0.064 0.000 1.048 56 K CA 1.609 57.920 56.287 0.040 0.000 0.930 56 K CB -1.017 31.490 32.500 0.012 0.000 0.714 56 K HN 0.439 nan 8.250 nan 0.000 0.438 57 G N -1.062 107.779 108.800 0.069 0.000 2.440 57 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 57 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 57 G C 1.390 176.381 174.900 0.153 0.000 1.154 57 G CA 1.349 46.498 45.100 0.082 0.000 0.767 57 G HN 0.401 nan 8.290 nan 0.000 0.552 58 H N 0.495 119.641 119.070 0.127 0.000 2.395 58 H HA 0.095 4.651 4.556 0.000 0.000 0.299 58 H C 2.693 178.089 175.328 0.113 0.000 1.070 58 H CA 1.397 57.554 56.048 0.182 0.000 1.356 58 H CB -0.459 29.481 29.762 0.296 0.000 1.401 58 H HN 0.248 nan 8.280 nan 0.000 0.524 59 G N 0.544 109.413 108.800 0.115 0.000 2.672 59 G HA2 -0.380 3.579 3.960 -0.000 0.000 0.218 59 G HA3 -0.380 3.579 3.960 -0.000 0.000 0.218 59 G C 1.505 176.414 174.900 0.016 0.000 1.238 59 G CA 1.254 46.380 45.100 0.043 0.000 0.791 59 G HN 0.530 nan 8.290 nan 0.000 0.606 60 E N 0.228 120.440 120.200 0.019 0.000 2.136 60 E HA -0.244 4.106 4.350 -0.000 0.000 0.208 60 E C 2.504 179.109 176.600 0.009 0.000 1.035 60 E CA 1.779 58.186 56.400 0.012 0.000 0.838 60 E CB -0.126 29.585 29.700 0.019 0.000 0.748 60 E HN 0.460 nan 8.360 nan 0.000 0.459 61 K N -0.174 120.213 120.400 -0.022 0.000 2.202 61 K HA 0.044 4.364 4.320 -0.000 0.000 0.201 61 K C 2.058 178.619 176.600 -0.066 0.000 1.051 61 K CA 0.419 56.682 56.287 -0.039 0.000 0.977 61 K CB 0.313 32.784 32.500 -0.049 0.000 0.792 61 K HN -0.066 nan 8.250 nan 0.000 0.469 62 V N 1.221 121.053 119.914 -0.137 0.000 2.626 62 V HA -0.166 3.954 4.120 -0.000 0.000 0.252 62 V C 1.964 178.080 176.094 0.037 0.000 1.067 62 V CA 1.986 64.237 62.300 -0.082 0.000 1.081 62 V CB -0.220 31.549 31.823 -0.090 0.000 0.686 62 V HN 0.326 nan 8.190 nan 0.000 0.468 63 A N -0.803 122.065 122.820 0.080 0.000 2.195 63 A HA 0.416 4.736 4.320 -0.000 0.000 0.210 63 A C 2.232 179.946 177.584 0.217 0.000 1.165 63 A CA 0.998 53.157 52.037 0.203 0.000 0.806 63 A CB -0.180 18.924 19.000 0.174 0.000 0.847 63 A HN 0.464 nan 8.150 nan 0.000 0.482 64 A N 0.062 122.956 122.820 0.122 0.000 1.930 64 A HA 0.313 4.633 4.320 -0.000 0.000 0.215 64 A C 2.366 180.021 177.584 0.118 0.000 1.176 64 A CA 1.588 53.693 52.037 0.113 0.000 0.632 64 A CB -0.682 18.359 19.000 0.069 0.000 0.819 64 A HN 0.818 nan 8.150 nan 0.000 0.445 65 A N 0.003 122.876 122.820 0.089 0.000 1.854 65 A HA 0.043 4.363 4.320 -0.000 0.000 0.214 65 A C 2.063 179.688 177.584 0.069 0.000 1.192 65 A CA 1.284 53.362 52.037 0.067 0.000 0.611 65 A CB -0.677 18.346 19.000 0.038 0.000 0.832 65 A HN 0.423 nan 8.150 nan 0.000 0.442 66 L N -0.287 120.980 121.223 0.073 0.000 2.261 66 L HA -0.173 4.167 4.340 -0.000 0.000 0.216 66 L C 2.625 179.433 176.870 -0.103 0.000 1.114 66 L CA 1.577 56.413 54.840 -0.007 0.000 0.777 66 L CB -0.823 41.212 42.059 -0.042 0.000 0.910 66 L HN 0.384 nan 8.230 nan 0.000 0.440 67 T N -0.774 113.867 114.554 0.146 0.000 2.732 67 T HA -0.184 4.166 4.350 -0.000 0.000 0.261 67 T C 1.942 176.714 174.700 0.121 0.000 1.040 67 T CA 1.111 63.353 62.100 0.237 0.000 1.145 67 T CB -0.013 69.108 68.868 0.422 0.000 0.866 67 T HN 0.218 nan 8.240 nan 0.000 0.427 68 K N 1.101 121.586 120.400 0.141 0.000 2.044 68 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 68 K C 2.439 179.172 176.600 0.222 0.000 1.049 68 K CA 1.450 57.847 56.287 0.183 0.000 0.927 68 K CB -0.364 32.212 32.500 0.126 0.000 0.713 68 K HN 0.270 nan 8.250 nan 0.000 0.443 69 A N 0.422 123.321 122.820 0.132 0.000 1.940 69 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 69 A C 2.181 179.836 177.584 0.118 0.000 1.176 69 A CA 1.840 53.971 52.037 0.158 0.000 0.631 69 A CB -0.534 18.571 19.000 0.174 0.000 0.814 69 A HN 0.204 nan 8.150 nan 0.000 0.446 70 V N -0.273 119.595 119.914 -0.076 0.000 2.667 70 V HA -0.087 4.033 4.120 -0.000 0.000 0.252 70 V C 2.720 178.712 176.094 -0.170 0.000 1.065 70 V CA 1.446 63.566 62.300 -0.299 0.000 1.083 70 V CB -1.263 30.206 31.823 -0.590 0.000 0.692 70 V HN 0.608 nan 8.190 nan 0.000 0.468 71 G N -0.061 108.675 108.800 -0.108 0.000 2.422 71 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 71 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 71 G C 0.752 175.398 174.900 -0.424 0.000 1.146 71 G CA 0.741 45.675 45.100 -0.277 0.000 0.769 71 G HN 0.692 nan 8.290 nan 0.000 0.547 72 H N -0.473 118.589 119.070 -0.014 0.000 2.500 72 H HA 0.447 5.003 4.556 -0.000 0.000 0.243 72 H C 1.401 176.732 175.328 0.005 0.000 1.318 72 H CA -0.577 55.470 56.048 -0.003 0.000 1.077 72 H CB 0.433 30.199 29.762 0.007 0.000 1.748 72 H HN 0.109 nan 8.280 nan 0.000 0.556 73 L N 0.007 121.263 121.223 0.054 0.000 1.990 73 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 73 L C 0.184 177.090 176.870 0.059 0.000 1.072 73 L CA 1.401 56.273 54.840 0.053 0.000 0.755 73 L CB -0.155 41.894 42.059 -0.017 0.000 0.889 73 L HN 0.457 nan 8.230 nan 0.000 0.432 74 D N 1.030 121.453 120.400 0.040 0.000 2.359 74 D HA 0.267 4.907 4.640 -0.000 0.000 0.250 74 D C -0.324 176.003 176.300 0.045 0.000 1.264 74 D CA 0.216 54.235 54.000 0.033 0.000 0.911 74 D CB 0.355 41.166 40.800 0.019 0.000 1.056 74 D HN 0.167 nan 8.370 nan 0.000 0.499 75 D N 1.844 122.267 120.400 0.037 0.000 3.653 75 D HA -0.156 4.483 4.640 -0.000 0.000 0.247 75 D C -0.295 176.029 176.300 0.040 0.000 1.025 75 D CA 0.050 54.069 54.000 0.032 0.000 1.053 75 D CB -0.997 39.821 40.800 0.030 0.000 0.932 75 D HN 0.395 nan 8.370 nan 0.000 0.414 76 L N 2.122 123.362 121.223 0.030 0.000 2.127 76 L HA 0.185 4.525 4.340 -0.000 0.000 0.203 76 L C -0.553 176.311 176.870 -0.010 0.000 1.080 76 L CA 0.312 55.164 54.840 0.020 0.000 0.768 76 L CB -0.946 41.123 42.059 0.016 0.000 0.924 76 L HN 0.268 nan 8.230 nan 0.000 0.444 77 P HA -0.192 nan 4.420 nan 0.000 0.217 77 P C 1.524 178.810 177.300 -0.023 0.000 1.151 77 P CA 1.953 65.038 63.100 -0.026 0.000 0.849 77 P CB -0.171 31.515 31.700 -0.023 0.000 0.787 78 G N -1.631 107.156 108.800 -0.021 0.000 2.448 78 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 78 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 78 G C 1.553 176.424 174.900 -0.048 0.000 1.135 78 G CA 1.414 46.497 45.100 -0.028 0.000 0.784 78 G HN 0.373 nan 8.290 nan 0.000 0.543 79 T N -0.963 113.557 114.554 -0.056 0.000 3.010 79 T HA 0.183 4.533 4.350 -0.000 0.000 0.252 79 T C 2.349 177.016 174.700 -0.054 0.000 1.047 79 T CA 0.351 62.394 62.100 -0.095 0.000 1.140 79 T CB -0.114 68.669 68.868 -0.143 0.000 0.885 79 T HN 0.134 nan 8.240 nan 0.000 0.464 80 L N 0.512 121.716 121.223 -0.031 0.000 2.084 80 L HA 0.112 4.452 4.340 -0.000 0.000 0.202 80 L C 2.479 179.350 176.870 0.000 0.000 1.074 80 L CA 0.727 55.557 54.840 -0.016 0.000 0.757 80 L CB -1.004 41.037 42.059 -0.031 0.000 0.918 80 L HN 0.378 nan 8.230 nan 0.000 0.444 81 S N 0.271 115.966 115.700 -0.007 0.000 4.155 81 S HA -0.418 4.052 4.470 -0.000 0.000 0.538 81 S C 1.475 176.089 174.600 0.023 0.000 1.583 81 S CA 2.258 60.458 58.200 0.000 0.000 3.950 81 S CB -1.413 61.781 63.200 -0.009 0.000 1.452 81 S HN 0.794 nan 8.310 nan 0.000 0.461 82 D N 1.629 122.043 120.400 0.023 0.000 2.558 82 D HA -0.256 4.384 4.640 -0.000 0.000 0.190 82 D C 1.990 178.337 176.300 0.078 0.000 1.047 82 D CA 2.389 56.413 54.000 0.040 0.000 0.880 82 D CB -0.977 39.845 40.800 0.035 0.000 0.926 82 D HN 0.598 nan 8.370 nan 0.000 0.465 83 L N 0.782 122.066 121.223 0.102 0.000 2.093 83 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 83 L C 2.972 180.006 176.870 0.274 0.000 1.085 83 L CA 1.180 56.146 54.840 0.210 0.000 0.755 83 L CB -0.357 41.796 42.059 0.158 0.000 0.904 83 L HN 0.054 nan 8.230 nan 0.000 0.435 84 S N -0.096 115.675 115.700 0.118 0.000 2.359 84 S HA -0.281 4.188 4.470 -0.000 0.000 0.222 84 S C 1.534 176.191 174.600 0.095 0.000 1.038 84 S CA 1.757 60.006 58.200 0.082 0.000 1.051 84 S CB -0.510 62.698 63.200 0.012 0.000 0.944 84 S HN 0.431 nan 8.310 nan 0.000 0.433 85 D N 1.096 121.535 120.400 0.064 0.000 2.204 85 D HA -0.184 4.456 4.640 -0.000 0.000 0.189 85 D C 1.870 178.198 176.300 0.047 0.000 1.006 85 D CA 1.428 55.454 54.000 0.044 0.000 0.855 85 D CB -0.417 40.402 40.800 0.032 0.000 0.946 85 D HN 0.240 nan 8.370 nan 0.000 0.448 86 L N -0.406 120.851 121.223 0.057 0.000 2.012 86 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 86 L C 1.780 178.592 176.870 -0.097 0.000 1.073 86 L CA 2.015 56.834 54.840 -0.034 0.000 0.748 86 L CB -0.610 41.402 42.059 -0.079 0.000 0.891 86 L HN 0.203 nan 8.230 nan 0.000 0.431 87 H N -0.863 118.246 119.070 0.065 0.000 2.553 87 H HA 0.533 5.090 4.556 0.000 0.000 0.265 87 H C 0.527 175.900 175.328 0.075 0.000 0.964 87 H CA 0.294 56.401 56.048 0.099 0.000 1.156 87 H CB 0.044 29.932 29.762 0.209 0.000 1.411 87 H HN 0.495 nan 8.280 nan 0.000 0.558 91 L N 1.115 122.333 121.223 -0.008 0.000 2.609 91 L HA 0.320 4.660 4.340 -0.000 0.000 0.230 91 L C -0.062 176.862 176.870 0.090 0.000 1.064 91 L CA -0.125 54.724 54.840 0.015 0.000 0.873 91 L CB 0.284 42.313 42.059 -0.050 0.000 1.139 91 L HN 0.048 nan 8.230 nan 0.000 0.490 92 R N 0.643 121.193 120.500 0.083 0.000 3.152 92 R HA -0.112 4.227 4.340 -0.000 0.000 0.252 92 R C -0.768 175.643 176.300 0.184 0.000 0.930 92 R CA -0.100 56.065 56.100 0.107 0.000 0.642 92 R CB -2.509 27.838 30.300 0.078 0.000 1.205 92 R HN 0.067 nan 8.270 nan 0.000 0.452 93 V N 1.667 121.692 119.914 0.184 0.000 2.461 93 V HA 0.065 4.185 4.120 -0.000 0.000 0.275 93 V C 1.099 177.322 176.094 0.215 0.000 1.047 93 V CA -0.431 61.961 62.300 0.152 0.000 0.955 93 V CB 1.488 33.312 31.823 0.001 0.000 0.988 93 V HN 0.272 nan 8.190 nan 0.000 0.471 94 D N 7.589 128.128 120.400 0.233 0.000 2.472 94 D HA 0.030 4.670 4.640 -0.000 0.000 0.237 94 D C -1.337 175.087 176.300 0.207 0.000 1.141 94 D CA -1.272 52.841 54.000 0.187 0.000 0.875 94 D CB 1.874 42.792 40.800 0.195 0.000 1.192 94 D HN 0.268 nan 8.370 nan 0.000 0.450 95 P HA -0.130 nan 4.420 nan 0.000 0.222 95 P C 1.479 178.886 177.300 0.179 0.000 1.147 95 P CA 0.689 63.855 63.100 0.112 0.000 0.790 95 P CB -0.044 31.634 31.700 -0.036 0.000 0.780 96 V N -1.838 118.141 119.914 0.109 0.000 2.809 96 V HA -0.141 3.979 4.120 -0.000 0.000 0.256 96 V C 1.723 177.825 176.094 0.013 0.000 1.080 96 V CA 1.674 64.005 62.300 0.051 0.000 1.102 96 V CB -1.909 29.926 31.823 0.020 0.000 0.705 96 V HN -0.049 nan 8.190 nan 0.000 0.475 97 N N 0.579 119.293 118.700 0.023 0.000 2.205 97 N HA -0.094 4.645 4.740 -0.000 0.000 0.186 97 N C 1.505 176.892 175.510 -0.206 0.000 1.015 97 N CA 2.021 54.999 53.050 -0.121 0.000 0.862 97 N CB -0.499 37.862 38.487 -0.211 0.000 0.986 97 N HN 0.579 nan 8.380 nan 0.000 0.429 98 F N 1.465 121.336 119.950 -0.132 0.000 2.126 98 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 98 F C 2.184 177.916 175.800 -0.113 0.000 1.096 98 F CA 1.157 59.081 58.000 -0.127 0.000 1.255 98 F CB -0.150 38.774 39.000 -0.127 0.000 0.997 98 F HN -0.046 nan 8.300 nan 0.000 0.479 99 K N 0.584 121.022 120.400 0.063 0.000 1.977 99 K HA -0.206 4.114 4.320 -0.000 0.000 0.218 99 K C 1.968 178.539 176.600 -0.048 0.000 1.051 99 K CA 2.018 58.307 56.287 0.004 0.000 0.953 99 K CB -0.902 31.584 32.500 -0.024 0.000 0.727 99 K HN 0.241 nan 8.250 nan 0.000 0.445 100 L N 0.977 122.072 121.223 -0.214 0.000 2.103 100 L HA -0.250 4.090 4.340 -0.000 0.000 0.215 100 L C 2.556 179.303 176.870 -0.206 0.000 1.080 100 L CA 0.874 55.449 54.840 -0.442 0.000 0.764 100 L CB -0.762 40.744 42.059 -0.922 0.000 0.890 100 L HN 0.210 nan 8.230 nan 0.000 0.435 101 L N -0.870 120.251 121.223 -0.171 0.000 2.034 101 L HA -0.058 4.282 4.340 -0.000 0.000 0.203 101 L C 2.630 179.464 176.870 -0.059 0.000 1.074 101 L CA 1.623 56.380 54.840 -0.138 0.000 0.748 101 L CB -0.532 41.400 42.059 -0.212 0.000 0.905 101 L HN 0.026 nan 8.230 nan 0.000 0.439 102 S N -0.672 115.014 115.700 -0.024 0.000 2.381 102 S HA -0.363 4.107 4.470 -0.000 0.000 0.230 102 S C 2.031 176.694 174.600 0.105 0.000 1.052 102 S CA 1.877 60.102 58.200 0.042 0.000 1.068 102 S CB -0.797 62.436 63.200 0.054 0.000 0.918 102 S HN 0.801 nan 8.310 nan 0.000 0.448 103 H N 1.345 120.432 119.070 0.028 0.000 2.422 103 H HA 0.015 4.570 4.556 -0.000 0.000 0.298 103 H C 1.895 177.268 175.328 0.075 0.000 1.098 103 H CA 1.852 57.943 56.048 0.070 0.000 1.315 103 H CB -0.389 29.419 29.762 0.077 0.000 1.382 103 H HN 0.296 nan 8.280 nan 0.000 0.523 104 S N -0.317 115.280 115.700 -0.172 0.000 2.446 104 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 104 S C 2.236 176.755 174.600 -0.135 0.000 1.016 104 S CA 0.707 58.778 58.200 -0.215 0.000 0.943 104 S CB -0.021 63.112 63.200 -0.111 0.000 0.786 104 S HN 0.326 nan 8.310 nan 0.000 0.508 105 L N 1.363 122.560 121.223 -0.043 0.000 2.027 105 L HA -0.051 4.289 4.340 -0.000 0.000 0.206 105 L C 2.180 179.061 176.870 0.018 0.000 1.074 105 L CA 1.086 55.943 54.840 0.029 0.000 0.745 105 L CB -0.715 41.423 42.059 0.132 0.000 0.898 105 L HN 0.269 nan 8.230 nan 0.000 0.433 106 L N -1.132 120.119 121.223 0.047 0.000 2.127 106 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 106 L C 2.491 179.214 176.870 -0.246 0.000 1.089 106 L CA 0.789 55.647 54.840 0.031 0.000 0.757 106 L CB -0.688 41.479 42.059 0.180 0.000 0.899 106 L HN 0.099 nan 8.230 nan 0.000 0.434 107 V N -0.600 119.176 119.914 -0.229 0.000 2.379 107 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 107 V C 2.550 178.486 176.094 -0.262 0.000 1.044 107 V CA 2.205 64.341 62.300 -0.273 0.000 1.036 107 V CB -0.469 31.180 31.823 -0.289 0.000 0.664 107 V HN 0.460 nan 8.190 nan 0.000 0.453 108 T N 0.745 115.170 114.554 -0.214 0.000 2.643 108 T HA -0.138 4.212 4.350 -0.000 0.000 0.264 108 T C 1.912 176.440 174.700 -0.288 0.000 1.045 108 T CA 1.656 63.627 62.100 -0.216 0.000 1.155 108 T CB -0.355 68.378 68.868 -0.225 0.000 0.863 108 T HN 0.244 nan 8.240 nan 0.000 0.420 109 L N 1.051 122.116 121.223 -0.263 0.000 1.978 109 L HA -0.221 4.119 4.340 -0.000 0.000 0.218 109 L C 3.075 179.787 176.870 -0.263 0.000 1.075 109 L CA 1.788 56.510 54.840 -0.196 0.000 0.767 109 L CB -0.983 41.126 42.059 0.082 0.000 0.890 109 L HN 0.281 nan 8.230 nan 0.000 0.434 110 A N -1.444 121.006 122.820 -0.616 0.000 2.125 110 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 110 A C 2.395 179.768 177.584 -0.351 0.000 1.156 110 A CA 1.604 53.188 52.037 -0.755 0.000 0.671 110 A CB -0.989 17.161 19.000 -1.417 0.000 0.794 110 A HN 0.573 nan 8.150 nan 0.000 0.459 111 C N -1.673 117.466 119.300 -0.269 0.000 2.473 111 C HA -0.070 4.390 4.460 -0.000 0.000 0.279 111 C C 2.609 177.482 174.990 -0.195 0.000 1.250 111 C CA 1.179 60.077 59.018 -0.199 0.000 1.713 111 C CB -1.211 26.445 27.740 -0.140 0.000 2.066 111 C HN 0.718 nan 8.230 nan 0.000 0.474 112 H N -0.603 118.293 119.070 -0.289 0.000 2.415 112 H HA 0.116 4.672 4.556 -0.000 0.000 0.297 112 H C 0.519 175.793 175.328 -0.089 0.000 1.048 112 H CA 0.923 56.836 56.048 -0.224 0.000 1.365 112 H CB 0.031 29.517 29.762 -0.459 0.000 1.421 112 H HN 0.374 nan 8.280 nan 0.000 0.533 113 L N 1.599 122.851 121.223 0.048 0.000 2.825 113 L HA 0.235 4.575 4.340 -0.000 0.000 0.236 113 L C -2.004 174.920 176.870 0.090 0.000 1.301 113 L CA -1.360 53.533 54.840 0.088 0.000 0.977 113 L CB 1.183 43.326 42.059 0.141 0.000 1.300 113 L HN -0.058 nan 8.230 nan 0.000 0.486 114 P HA -0.078 nan 4.420 nan 0.000 0.218 114 P C 0.933 178.296 177.300 0.106 0.000 1.149 114 P CA 1.150 64.284 63.100 0.057 0.000 0.817 114 P CB 0.169 31.873 31.700 0.007 0.000 0.785 115 N N -0.657 118.091 118.700 0.081 0.000 2.457 115 N HA -0.066 4.674 4.740 -0.000 0.000 0.180 115 N C 0.660 176.224 175.510 0.090 0.000 1.050 115 N CA 0.980 54.074 53.050 0.073 0.000 0.906 115 N CB -0.303 38.214 38.487 0.050 0.000 0.968 115 N HN 0.243 nan 8.380 nan 0.000 0.445 116 D N -0.544 119.929 120.400 0.121 0.000 2.417 116 D HA 0.023 4.663 4.640 -0.000 0.000 0.207 116 D C -0.045 176.350 176.300 0.158 0.000 1.075 116 D CA -0.165 53.906 54.000 0.119 0.000 0.851 116 D CB -0.106 40.759 40.800 0.108 0.000 0.976 116 D HN 0.082 nan 8.370 nan 0.000 0.505 117 F N 3.342 123.317 119.950 0.043 0.000 2.705 117 F HA 0.077 4.604 4.527 -0.000 0.000 0.355 117 F C 0.583 176.422 175.800 0.065 0.000 1.172 117 F CA -0.504 57.525 58.000 0.050 0.000 1.332 117 F CB -0.703 38.306 39.000 0.015 0.000 1.621 117 F HN -0.291 nan 8.300 nan 0.000 0.605 118 T N 0.826 115.368 114.554 -0.020 0.000 2.932 118 T HA 0.065 4.415 4.350 -0.000 0.000 0.312 118 T C -1.410 173.243 174.700 -0.078 0.000 1.071 118 T CA -1.387 60.703 62.100 -0.017 0.000 1.128 118 T CB 0.784 69.645 68.868 -0.012 0.000 0.984 118 T HN 0.114 nan 8.240 nan 0.000 0.549 119 P HA -0.214 nan 4.420 nan 0.000 0.219 119 P C 1.151 178.420 177.300 -0.051 0.000 1.151 119 P CA 1.771 64.882 63.100 0.018 0.000 0.850 119 P CB -0.149 31.565 31.700 0.022 0.000 0.784 120 A N -2.305 120.476 122.820 -0.065 0.000 2.229 120 A HA 0.128 4.448 4.320 -0.000 0.000 0.211 120 A C 2.069 179.600 177.584 -0.088 0.000 1.193 120 A CA 0.222 52.217 52.037 -0.071 0.000 0.879 120 A CB -0.617 18.357 19.000 -0.044 0.000 0.911 120 A HN 0.016 nan 8.150 nan 0.000 0.492 121 V N -0.630 119.208 119.914 -0.127 0.000 2.488 121 V HA -0.193 3.926 4.120 -0.000 0.000 0.246 121 V C 2.243 178.221 176.094 -0.193 0.000 1.046 121 V CA 1.907 64.124 62.300 -0.137 0.000 1.053 121 V CB -0.803 30.950 31.823 -0.117 0.000 0.679 121 V HN 0.845 nan 8.190 nan 0.000 0.458 122 H N -0.064 118.673 119.070 -0.556 0.000 2.457 122 H HA -0.170 4.386 4.556 -0.000 0.000 0.297 122 H C 2.085 177.313 175.328 -0.166 0.000 1.092 122 H CA 1.123 56.837 56.048 -0.557 0.000 1.309 122 H CB 0.254 29.618 29.762 -0.663 0.000 1.382 122 H HN 0.480 nan 8.280 nan 0.000 0.535 123 A N 0.612 123.352 122.820 -0.133 0.000 1.836 123 A HA -0.196 4.124 4.320 -0.000 0.000 0.212 123 A C 2.582 180.155 177.584 -0.018 0.000 1.243 123 A CA 1.683 53.653 52.037 -0.112 0.000 0.620 123 A CB -1.241 17.703 19.000 -0.093 0.000 0.889 123 A HN 0.531 nan 8.150 nan 0.000 0.463 124 S N 0.286 115.981 115.700 -0.008 0.000 2.425 124 S HA -0.298 4.172 4.470 -0.000 0.000 0.256 124 S C 1.816 176.480 174.600 0.107 0.000 1.101 124 S CA 2.057 60.274 58.200 0.029 0.000 1.188 124 S CB -1.026 62.170 63.200 -0.007 0.000 1.085 124 S HN 0.447 nan 8.310 nan 0.000 0.439 125 L N 1.365 122.663 121.223 0.124 0.000 2.042 125 L HA -0.191 4.148 4.340 -0.000 0.000 0.210 125 L C 2.614 179.650 176.870 0.277 0.000 1.076 125 L CA 1.686 56.678 54.840 0.254 0.000 0.749 125 L CB -0.762 41.458 42.059 0.269 0.000 0.893 125 L HN 0.421 nan 8.230 nan 0.000 0.432 126 D N 0.687 121.218 120.400 0.217 0.000 2.078 126 D HA -0.210 4.429 4.640 -0.000 0.000 0.193 126 D C 2.057 178.421 176.300 0.106 0.000 0.990 126 D CA 1.492 55.597 54.000 0.175 0.000 0.827 126 D CB 0.127 41.007 40.800 0.132 0.000 0.975 126 D HN 0.254 nan 8.370 nan 0.000 0.451 127 K N -0.373 120.078 120.400 0.085 0.000 2.044 127 K HA -0.193 4.127 4.320 -0.000 0.000 0.210 127 K C 2.252 178.899 176.600 0.078 0.000 1.049 127 K CA 1.247 57.569 56.287 0.058 0.000 0.927 127 K CB -0.508 32.024 32.500 0.052 0.000 0.713 127 K HN 0.211 nan 8.250 nan 0.000 0.443 128 F N 1.797 121.737 119.950 -0.018 0.000 2.171 128 F HA -0.145 4.382 4.527 -0.000 0.000 0.300 128 F C 1.639 177.416 175.800 -0.038 0.000 1.090 128 F CA 1.273 59.249 58.000 -0.040 0.000 1.293 128 F CB -0.155 38.809 39.000 -0.060 0.000 1.013 128 F HN -0.102 nan 8.300 nan 0.000 0.486 129 L N -0.240 120.832 121.223 -0.252 0.000 2.313 129 L HA -0.013 4.327 4.340 -0.000 0.000 0.214 129 L C 2.717 179.466 176.870 -0.201 0.000 1.119 129 L CA 0.747 55.392 54.840 -0.325 0.000 0.809 129 L CB -1.041 40.963 42.059 -0.091 0.000 0.933 129 L HN 0.238 nan 8.230 nan 0.000 0.449 130 A N 0.602 123.353 122.820 -0.115 0.000 1.873 130 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 130 A C 2.027 179.526 177.584 -0.143 0.000 1.186 130 A CA 1.815 53.794 52.037 -0.095 0.000 0.616 130 A CB -0.646 18.326 19.000 -0.047 0.000 0.823 130 A HN 0.478 nan 8.150 nan 0.000 0.442 131 N N -0.032 118.579 118.700 -0.147 0.000 2.058 131 N HA -0.132 4.608 4.740 -0.000 0.000 0.191 131 N C 1.678 177.066 175.510 -0.203 0.000 1.037 131 N CA 1.492 54.459 53.050 -0.138 0.000 0.848 131 N CB -0.330 38.120 38.487 -0.061 0.000 1.021 131 N HN 0.220 nan 8.380 nan 0.000 0.422 132 V N 1.197 120.911 119.914 -0.333 0.000 2.250 132 V HA -0.283 3.836 4.120 -0.000 0.000 0.250 132 V C 2.113 178.052 176.094 -0.259 0.000 1.060 132 V CA 1.824 63.918 62.300 -0.344 0.000 1.030 132 V CB -0.668 30.795 31.823 -0.600 0.000 0.643 132 V HN 0.315 nan 8.190 nan 0.000 0.445 133 S N -0.934 114.619 115.700 -0.244 0.000 2.474 133 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 133 S C 1.924 176.263 174.600 -0.435 0.000 0.997 133 S CA 1.469 59.498 58.200 -0.285 0.000 0.949 133 S CB -0.215 62.924 63.200 -0.101 0.000 0.766 133 S HN 0.734 nan 8.310 nan 0.000 0.517 134 T N 1.485 115.869 114.554 -0.282 0.000 2.939 134 T HA 0.065 4.415 4.350 -0.000 0.000 0.254 134 T C 1.999 176.564 174.700 -0.225 0.000 1.041 134 T CA 0.559 62.515 62.100 -0.241 0.000 1.142 134 T CB -0.220 68.557 68.868 -0.153 0.000 0.874 134 T HN 0.169 nan 8.240 nan 0.000 0.452 135 V N 2.174 121.973 119.914 -0.193 0.000 2.255 135 V HA -0.155 3.964 4.120 -0.000 0.000 0.247 135 V C 2.550 178.528 176.094 -0.194 0.000 1.051 135 V CA 1.581 63.789 62.300 -0.154 0.000 1.018 135 V CB -0.761 30.992 31.823 -0.117 0.000 0.641 135 V HN 0.431 nan 8.190 nan 0.000 0.445 136 L N 0.736 121.795 121.223 -0.274 0.000 2.081 136 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 136 L C 2.343 179.022 176.870 -0.319 0.000 1.080 136 L CA 2.165 56.834 54.840 -0.286 0.000 0.754 136 L CB -1.000 40.912 42.059 -0.245 0.000 0.893 136 L HN 0.621 nan 8.230 nan 0.000 0.433 137 T N -3.109 111.149 114.554 -0.494 0.000 3.380 137 T HA 0.073 4.423 4.350 -0.000 0.000 0.250 137 T C 0.946 175.546 174.700 -0.166 0.000 1.082 137 T CA 0.039 61.944 62.100 -0.325 0.000 0.968 137 T CB -0.580 68.060 68.868 -0.380 0.000 1.027 137 T HN 0.315 nan 8.240 nan 0.000 0.575 138 S N 0.000 115.621 115.700 -0.132 0.000 2.498 138 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 138 S CA 0.000 58.150 58.200 -0.084 0.000 1.107 138 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517