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 1jts_1_E DATA FIRST_RESID 12 DATA SEQUENCE TNLLYTRNDV SDSEKKATVE LLNRQVIQFI DLSLITKQAH WNMRGANFIA DATA SEQUENCE VHEMLDGFRT ALICHLATMA ERAVQLGGVA LGTTQVINSK TPLKSYPLDI DATA SEQUENCE HNVQDHLKEL ADRYAIVAND VRKAIGEAKD DDTADILTAA SRDLDKFLWF DATA SEQUENCE IESNIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.705 174.700 0.008 0.000 1.109 12 T CA 0.000 62.104 62.100 0.007 0.000 1.349 12 T CB 0.000 68.871 68.868 0.005 0.000 0.612 13 N N 2.620 121.326 118.700 0.011 0.000 2.441 13 N HA 0.411 5.151 4.740 0.000 0.000 0.251 13 N C 0.731 176.251 175.510 0.017 0.000 1.242 13 N CA -0.588 52.470 53.050 0.014 0.000 0.898 13 N CB 0.369 38.865 38.487 0.016 0.000 1.100 13 N HN 0.555 nan 8.380 nan 0.000 0.443 14 L N -1.487 119.747 121.223 0.018 0.000 2.466 14 L HA 0.413 4.753 4.340 0.000 0.000 0.257 14 L C -0.043 176.847 176.870 0.034 0.000 1.189 14 L CA -1.192 53.659 54.840 0.018 0.000 0.813 14 L CB 0.152 42.216 42.059 0.009 0.000 1.118 14 L HN 0.366 nan 8.230 nan 0.000 0.471 15 L N 1.136 122.376 121.223 0.027 0.000 2.436 15 L HA 0.195 4.536 4.340 0.000 0.000 0.265 15 L C 0.003 176.911 176.870 0.063 0.000 1.168 15 L CA 0.116 54.984 54.840 0.047 0.000 0.815 15 L CB 0.384 42.457 42.059 0.023 0.000 1.109 15 L HN 0.658 nan 8.230 nan 0.000 0.462 16 Y N 1.445 121.743 120.300 -0.004 0.000 2.411 16 Y HA 0.278 4.828 4.550 0.000 0.000 0.333 16 Y C 0.347 176.244 175.900 -0.005 0.000 1.186 16 Y CA 0.527 58.624 58.100 -0.004 0.000 1.381 16 Y CB 0.966 39.423 38.460 -0.004 0.000 1.273 16 Y HN 0.653 nan 8.280 nan 0.000 0.546 17 T N 5.712 119.633 114.554 -1.054 0.000 3.047 17 T HA 0.272 4.622 4.350 0.000 0.000 0.340 17 T C 0.088 174.293 174.700 -0.826 0.000 1.421 17 T CA -0.823 60.788 62.100 -0.816 0.000 1.090 17 T CB 1.118 69.786 68.868 -0.334 0.000 1.292 17 T HN 0.839 nan 8.240 nan 0.000 0.480 18 R N 1.840 122.011 120.500 -0.548 0.000 2.316 18 R HA 0.072 4.412 4.340 0.000 0.000 0.202 18 R C 0.914 177.124 176.300 -0.150 0.000 1.029 18 R CA -0.011 55.938 56.100 -0.251 0.000 1.018 18 R CB -0.081 30.154 30.300 -0.108 0.000 0.888 18 R HN 0.419 nan 8.270 nan 0.000 0.471 19 N N 2.973 121.571 118.700 -0.170 0.000 2.423 19 N HA -0.098 4.642 4.740 0.000 0.000 0.275 19 N C -0.196 175.269 175.510 -0.075 0.000 1.283 19 N CA 0.340 53.329 53.050 -0.102 0.000 0.932 19 N CB 0.572 38.999 38.487 -0.099 0.000 1.185 19 N HN 0.182 nan 8.380 nan 0.000 0.483 20 D N 3.191 123.565 120.400 -0.044 0.000 2.652 20 D HA -0.030 4.610 4.640 0.000 0.000 0.247 20 D C -0.124 176.165 176.300 -0.018 0.000 1.232 20 D CA -0.168 53.819 54.000 -0.022 0.000 0.863 20 D CB -0.306 40.488 40.800 -0.010 0.000 1.023 20 D HN 0.023 nan 8.370 nan 0.000 0.474 21 V N 1.484 121.383 119.914 -0.025 0.000 2.546 21 V HA 0.107 4.227 4.120 0.000 0.000 0.284 21 V C 0.906 176.993 176.094 -0.012 0.000 1.050 21 V CA -0.845 61.444 62.300 -0.019 0.000 0.981 21 V CB 1.265 33.073 31.823 -0.025 0.000 0.990 21 V HN 0.457 nan 8.190 nan 0.000 0.474 22 S N 2.603 118.299 115.700 -0.007 0.000 2.593 22 S HA -0.063 4.407 4.470 0.000 0.000 0.300 22 S C 0.782 175.382 174.600 -0.001 0.000 1.267 22 S CA -0.217 57.983 58.200 -0.001 0.000 1.065 22 S CB 0.262 63.461 63.200 -0.001 0.000 0.807 22 S HN 0.752 nan 8.310 nan 0.000 0.499 23 D N 2.557 122.960 120.400 0.006 0.000 2.133 23 D HA -0.142 4.499 4.640 0.000 0.000 0.192 23 D C 2.069 178.370 176.300 0.003 0.000 1.001 23 D CA 1.893 55.897 54.000 0.007 0.000 0.844 23 D CB -0.529 40.280 40.800 0.015 0.000 0.944 23 D HN 0.639 nan 8.370 nan 0.000 0.447 24 S N -0.084 115.617 115.700 0.002 0.000 2.378 24 S HA -0.278 4.193 4.470 0.000 0.000 0.221 24 S C 1.917 176.515 174.600 -0.004 0.000 1.037 24 S CA 1.941 60.141 58.200 -0.000 0.000 1.069 24 S CB -0.382 62.818 63.200 0.000 0.000 1.006 24 S HN 0.174 nan 8.310 nan 0.000 0.423 25 E N 0.908 121.104 120.200 -0.005 0.000 2.130 25 E HA -0.157 4.193 4.350 0.000 0.000 0.196 25 E C 2.005 178.598 176.600 -0.012 0.000 0.998 25 E CA 1.576 57.971 56.400 -0.009 0.000 0.806 25 E CB -0.206 29.488 29.700 -0.010 0.000 0.738 25 E HN 0.578 nan 8.360 nan 0.000 0.459 26 K N 0.098 120.491 120.400 -0.012 0.000 1.985 26 K HA -0.135 4.186 4.320 0.000 0.000 0.210 26 K C 2.261 178.853 176.600 -0.013 0.000 1.047 26 K CA 1.696 57.974 56.287 -0.015 0.000 0.932 26 K CB -0.164 32.327 32.500 -0.015 0.000 0.716 26 K HN 0.034 nan 8.250 nan 0.000 0.439 27 K N 0.546 120.941 120.400 -0.008 0.000 2.063 27 K HA -0.174 4.146 4.320 0.000 0.000 0.208 27 K C 2.261 178.856 176.600 -0.008 0.000 1.048 27 K CA 1.351 57.635 56.287 -0.006 0.000 0.928 27 K CB -0.243 32.256 32.500 -0.002 0.000 0.713 27 K HN 0.167 nan 8.250 nan 0.000 0.442 28 A N 1.135 123.950 122.820 -0.008 0.000 1.859 28 A HA -0.215 4.105 4.320 0.000 0.000 0.217 28 A C 2.322 179.898 177.584 -0.012 0.000 1.198 28 A CA 2.418 54.449 52.037 -0.009 0.000 0.629 28 A CB -1.232 17.762 19.000 -0.009 0.000 0.830 28 A HN 0.301 nan 8.150 nan 0.000 0.446 29 T N -0.224 114.321 114.554 -0.016 0.000 2.684 29 T HA -0.139 4.211 4.350 0.000 0.000 0.267 29 T C 1.868 176.554 174.700 -0.023 0.000 1.036 29 T CA 1.630 63.718 62.100 -0.021 0.000 1.148 29 T CB -0.600 68.254 68.868 -0.024 0.000 0.863 29 T HN 0.151 nan 8.240 nan 0.000 0.436 30 V N 1.938 121.840 119.914 -0.021 0.000 2.380 30 V HA -0.184 3.936 4.120 0.000 0.000 0.251 30 V C 2.643 178.726 176.094 -0.018 0.000 1.063 30 V CA 1.652 63.939 62.300 -0.021 0.000 1.055 30 V CB -0.584 31.229 31.823 -0.017 0.000 0.657 30 V HN 0.459 nan 8.190 nan 0.000 0.455 31 E N -0.227 119.965 120.200 -0.013 0.000 2.072 31 E HA -0.160 4.190 4.350 0.000 0.000 0.190 31 E C 2.103 178.697 176.600 -0.011 0.000 0.982 31 E CA 0.872 57.267 56.400 -0.009 0.000 0.803 31 E CB -0.657 29.040 29.700 -0.006 0.000 0.755 31 E HN 0.479 nan 8.360 nan 0.000 0.453 32 L N 1.029 122.243 121.223 -0.014 0.000 2.042 32 L HA -0.131 4.209 4.340 0.000 0.000 0.210 32 L C 2.183 179.038 176.870 -0.024 0.000 1.076 32 L CA 1.510 56.340 54.840 -0.016 0.000 0.749 32 L CB -0.729 41.319 42.059 -0.019 0.000 0.893 32 L HN 0.058 nan 8.230 nan 0.000 0.432 33 L N -0.621 120.581 121.223 -0.036 0.000 2.005 33 L HA -0.192 4.148 4.340 0.000 0.000 0.207 33 L C 2.411 179.251 176.870 -0.050 0.000 1.072 33 L CA 1.317 56.123 54.840 -0.057 0.000 0.744 33 L CB -0.869 41.153 42.059 -0.061 0.000 0.895 33 L HN 0.348 nan 8.230 nan 0.000 0.433 34 N N 0.096 118.778 118.700 -0.031 0.000 2.205 34 N HA -0.196 4.544 4.740 0.000 0.000 0.186 34 N C 1.928 177.436 175.510 -0.004 0.000 1.015 34 N CA 1.139 54.177 53.050 -0.019 0.000 0.862 34 N CB -0.133 38.348 38.487 -0.010 0.000 0.986 34 N HN 0.289 nan 8.380 nan 0.000 0.429 35 R N 0.757 121.257 120.500 -0.000 0.000 2.088 35 R HA -0.105 4.235 4.340 0.000 0.000 0.232 35 R C 2.109 178.433 176.300 0.040 0.000 1.136 35 R CA 1.337 57.447 56.100 0.018 0.000 0.926 35 R CB -0.068 30.241 30.300 0.015 0.000 0.837 35 R HN 0.252 nan 8.270 nan 0.000 0.429 36 Q N 0.054 119.872 119.800 0.030 0.000 2.077 36 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 36 Q C 2.276 178.327 176.000 0.086 0.000 0.989 36 Q CA 1.488 57.338 55.803 0.078 0.000 0.853 36 Q CB -0.616 28.080 28.738 -0.070 0.000 0.907 36 Q HN 0.235 nan 8.270 nan 0.000 0.418 37 V N 1.519 121.413 119.914 -0.033 0.000 2.252 37 V HA -0.284 3.836 4.120 0.000 0.000 0.249 37 V C 2.423 178.560 176.094 0.073 0.000 1.056 37 V CA 1.796 64.084 62.300 -0.020 0.000 1.022 37 V CB -0.658 31.143 31.823 -0.037 0.000 0.641 37 V HN 0.280 nan 8.190 nan 0.000 0.445 38 I N -0.500 120.106 120.570 0.059 0.000 2.118 38 I HA -0.371 3.799 4.170 0.000 0.000 0.241 38 I C 2.682 178.849 176.117 0.084 0.000 1.070 38 I CA 2.224 63.560 61.300 0.060 0.000 1.327 38 I CB -0.475 37.551 38.000 0.042 0.000 1.034 38 I HN 0.406 nan 8.210 nan 0.000 0.405 39 Q N 0.503 120.370 119.800 0.112 0.000 2.061 39 Q HA -0.230 4.110 4.340 0.000 0.000 0.204 39 Q C 2.248 178.300 176.000 0.087 0.000 0.984 39 Q CA 2.002 57.861 55.803 0.094 0.000 0.846 39 Q CB -0.065 28.741 28.738 0.115 0.000 0.902 39 Q HN 0.352 nan 8.270 nan 0.000 0.421 40 F N 0.329 120.244 119.950 -0.058 0.000 2.163 40 F HA -0.114 4.414 4.527 0.000 0.000 0.297 40 F C 2.077 177.847 175.800 -0.051 0.000 1.094 40 F CA 0.839 58.799 58.000 -0.067 0.000 1.290 40 F CB -0.292 38.686 39.000 -0.036 0.000 1.017 40 F HN 0.088 nan 8.300 nan 0.000 0.483 41 I N -0.071 120.603 120.570 0.172 0.000 2.151 41 I HA -0.341 3.829 4.170 0.000 0.000 0.243 41 I C 2.234 178.373 176.117 0.037 0.000 1.080 41 I CA 1.944 63.296 61.300 0.086 0.000 1.339 41 I CB -0.452 37.586 38.000 0.064 0.000 1.039 41 I HN 0.103 nan 8.210 nan 0.000 0.409 42 D N 0.820 121.236 120.400 0.026 0.000 2.117 42 D HA -0.190 4.451 4.640 0.000 0.000 0.198 42 D C 2.011 178.283 176.300 -0.047 0.000 0.982 42 D CA 0.968 54.968 54.000 0.001 0.000 0.828 42 D CB -0.042 40.765 40.800 0.011 0.000 0.967 42 D HN 0.114 nan 8.370 nan 0.000 0.464 43 L N 0.487 121.645 121.223 -0.108 0.000 2.079 43 L HA -0.144 4.196 4.340 0.000 0.000 0.210 43 L C 2.305 179.078 176.870 -0.161 0.000 1.081 43 L CA 2.270 56.979 54.840 -0.218 0.000 0.752 43 L CB -1.005 40.775 42.059 -0.466 0.000 0.896 43 L HN 0.192 nan 8.230 nan 0.000 0.433 44 S N -1.319 114.324 115.700 -0.095 0.000 2.371 44 S HA -0.166 4.304 4.470 0.000 0.000 0.224 44 S C 2.087 176.628 174.600 -0.097 0.000 1.029 44 S CA 1.262 59.425 58.200 -0.061 0.000 0.978 44 S CB -0.978 62.218 63.200 -0.007 0.000 0.833 44 S HN 0.471 nan 8.310 nan 0.000 0.466 45 L N 0.881 122.063 121.223 -0.069 0.000 2.012 45 L HA -0.071 4.269 4.340 0.000 0.000 0.210 45 L C 2.690 179.485 176.870 -0.124 0.000 1.073 45 L CA 1.522 56.321 54.840 -0.068 0.000 0.748 45 L CB -0.613 41.443 42.059 -0.005 0.000 0.891 45 L HN 0.328 nan 8.230 nan 0.000 0.431 46 I N -0.614 119.880 120.570 -0.127 0.000 2.163 46 I HA -0.322 3.848 4.170 0.000 0.000 0.243 46 I C 2.494 178.416 176.117 -0.324 0.000 1.085 46 I CA 1.776 62.934 61.300 -0.236 0.000 1.347 46 I CB -0.594 37.301 38.000 -0.175 0.000 1.044 46 I HN 0.298 nan 8.210 nan 0.000 0.408 47 T N 0.507 114.950 114.554 -0.185 0.000 2.737 47 T HA -0.216 4.134 4.350 0.000 0.000 0.269 47 T C 1.979 176.490 174.700 -0.314 0.000 1.040 47 T CA 1.217 63.226 62.100 -0.151 0.000 1.142 47 T CB -0.165 68.695 68.868 -0.014 0.000 0.861 47 T HN 0.151 nan 8.240 nan 0.000 0.456 48 K N 0.684 120.821 120.400 -0.438 0.000 2.155 48 K HA 0.002 4.322 4.320 0.000 0.000 0.203 48 K C 2.462 178.611 176.600 -0.752 0.000 1.052 48 K CA 1.021 56.820 56.287 -0.813 0.000 0.948 48 K CB -0.341 31.529 32.500 -1.050 0.000 0.728 48 K HN 0.308 nan 8.250 nan 0.000 0.448 49 Q N 0.754 120.338 119.800 -0.360 0.000 2.002 49 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 49 Q C 1.841 177.788 176.000 -0.089 0.000 0.988 49 Q CA 2.313 58.097 55.803 -0.032 0.000 0.843 49 Q CB -0.472 28.223 28.738 -0.072 0.000 0.908 49 Q HN 0.223 nan 8.270 nan 0.000 0.420 50 A N -0.322 122.296 122.820 -0.336 0.000 1.865 50 A HA -0.263 4.057 4.320 0.000 0.000 0.217 50 A C 2.060 179.417 177.584 -0.377 0.000 1.191 50 A CA 2.074 53.828 52.037 -0.471 0.000 0.623 50 A CB -1.420 17.387 19.000 -0.322 0.000 0.826 50 A HN 0.772 nan 8.150 nan 0.000 0.444 51 H N -1.772 117.095 119.070 -0.338 0.000 2.325 51 H HA -0.250 4.307 4.556 0.000 0.000 0.293 51 H C 1.840 177.218 175.328 0.083 0.000 1.106 51 H CA 2.616 58.522 56.048 -0.238 0.000 1.247 51 H CB -0.303 29.166 29.762 -0.487 0.000 1.359 51 H HN 0.620 nan 8.280 nan 0.000 0.488 52 W N 0.708 121.939 121.300 -0.114 0.000 2.381 52 W HA -0.008 4.652 4.660 0.000 0.000 0.301 52 W C 1.262 177.726 176.519 -0.092 0.000 1.205 52 W CA 0.893 58.179 57.345 -0.100 0.000 1.285 52 W CB -0.613 28.848 29.460 0.003 0.000 1.133 52 W HN 0.366 nan 8.180 nan 0.000 0.521 53 N N 0.379 119.154 118.700 0.125 0.000 2.276 53 N HA 0.055 4.795 4.740 0.000 0.000 0.212 53 N C 0.409 175.895 175.510 -0.040 0.000 1.127 53 N CA 0.223 53.267 53.050 -0.010 0.000 0.834 53 N CB -0.115 38.393 38.487 0.035 0.000 1.014 53 N HN 0.226 nan 8.380 nan 0.000 0.491 54 M N -0.493 119.109 119.600 0.002 0.000 2.359 54 M HA 0.533 5.014 4.480 0.000 0.000 0.322 54 M C -0.379 175.978 176.300 0.094 0.000 1.166 54 M CA -0.335 55.063 55.300 0.165 0.000 1.067 54 M CB 1.633 34.356 32.600 0.205 0.000 1.523 54 M HN -0.241 nan 8.290 nan 0.000 0.467 55 R N 0.172 120.735 120.500 0.105 0.000 2.680 55 R HA 0.824 5.164 4.340 0.000 0.000 0.269 55 R C -0.673 175.661 176.300 0.056 0.000 1.026 55 R CA -0.228 55.830 56.100 -0.071 0.000 0.889 55 R CB 2.357 32.609 30.300 -0.080 0.000 1.241 55 R HN 1.171 nan 8.270 nan 0.000 0.463 56 G N 0.410 109.220 108.800 0.017 0.000 2.306 56 G HA2 0.221 4.181 3.960 0.000 0.000 0.262 56 G HA3 0.221 4.181 3.960 0.000 0.000 0.262 56 G C -1.314 173.643 174.900 0.096 0.000 1.263 56 G CA -0.535 44.601 45.100 0.060 0.000 1.088 56 G HN 0.751 nan 8.290 nan 0.000 0.489 57 A N -0.281 122.584 122.820 0.075 0.000 2.477 57 A HA 0.542 4.862 4.320 0.000 0.000 0.246 57 A C 1.214 178.844 177.584 0.077 0.000 1.078 57 A CA 1.591 53.667 52.037 0.064 0.000 0.770 57 A CB -0.158 18.865 19.000 0.039 0.000 1.011 57 A HN 2.541 nan 8.150 nan 0.000 0.494 58 N N 0.128 118.865 118.700 0.061 0.000 2.725 58 N HA -0.256 4.484 4.740 0.000 0.000 0.249 58 N C 0.027 175.559 175.510 0.038 0.000 1.103 58 N CA 1.455 54.520 53.050 0.026 0.000 0.707 58 N CB -1.861 36.620 38.487 -0.011 0.000 1.043 58 N HN 0.803 nan 8.380 nan 0.000 0.553 59 F N 0.419 120.354 119.950 -0.026 0.000 2.031 59 F HA -0.112 4.415 4.527 0.000 0.000 0.295 59 F C 2.098 177.885 175.800 -0.021 0.000 1.133 59 F CA 1.781 59.764 58.000 -0.029 0.000 1.188 59 F CB -0.628 38.339 39.000 -0.056 0.000 0.974 59 F HN 0.186 nan 8.300 nan 0.000 0.473 60 I N 1.465 121.714 120.570 -0.535 0.000 2.113 60 I HA -0.311 3.860 4.170 0.000 0.000 0.242 60 I C 2.488 178.382 176.117 -0.372 0.000 1.064 60 I CA 1.868 62.810 61.300 -0.596 0.000 1.320 60 I CB -1.291 36.625 38.000 -0.139 0.000 1.028 60 I HN 0.331 nan 8.210 nan 0.000 0.406 61 A N -0.643 122.038 122.820 -0.233 0.000 1.908 61 A HA -0.176 4.144 4.320 0.000 0.000 0.218 61 A C 2.382 179.818 177.584 -0.248 0.000 1.181 61 A CA 2.345 54.259 52.037 -0.205 0.000 0.627 61 A CB -1.268 17.633 19.000 -0.165 0.000 0.818 61 A HN 0.355 nan 8.150 nan 0.000 0.445 62 V N -0.358 119.412 119.914 -0.240 0.000 2.379 62 V HA -0.243 3.877 4.120 0.000 0.000 0.245 62 V C 2.440 178.383 176.094 -0.250 0.000 1.044 62 V CA 1.971 64.134 62.300 -0.228 0.000 1.036 62 V CB -1.029 30.713 31.823 -0.134 0.000 0.664 62 V HN 0.803 nan 8.190 nan 0.000 0.453 63 H N 0.904 119.710 119.070 -0.440 0.000 2.265 63 H HA -0.218 4.338 4.556 0.000 0.000 0.295 63 H C 2.340 177.562 175.328 -0.178 0.000 1.084 63 H CA 2.453 58.261 56.048 -0.399 0.000 1.261 63 H CB 0.154 29.357 29.762 -0.933 0.000 1.360 63 H HN 0.554 nan 8.280 nan 0.000 0.487 64 E N 0.302 120.338 120.200 -0.273 0.000 2.072 64 E HA -0.182 4.168 4.350 0.000 0.000 0.191 64 E C 2.544 178.905 176.600 -0.398 0.000 0.985 64 E CA 0.890 57.111 56.400 -0.299 0.000 0.801 64 E CB -0.145 29.440 29.700 -0.191 0.000 0.750 64 E HN 0.490 nan 8.360 nan 0.000 0.452 65 M N 0.804 120.147 119.600 -0.428 0.000 2.082 65 M HA -0.227 4.253 4.480 0.000 0.000 0.258 65 M C 1.958 177.651 176.300 -1.013 0.000 1.069 65 M CA 1.399 56.322 55.300 -0.629 0.000 1.102 65 M CB -0.010 32.254 32.600 -0.560 0.000 1.336 65 M HN 0.113 nan 8.290 nan 0.000 0.404 66 L N 0.965 121.719 121.223 -0.782 0.000 2.042 66 L HA -0.266 4.074 4.340 0.000 0.000 0.210 66 L C 2.209 178.693 176.870 -0.643 0.000 1.076 66 L CA 1.946 56.361 54.840 -0.709 0.000 0.749 66 L CB -1.438 40.402 42.059 -0.366 0.000 0.893 66 L HN 0.389 nan 8.230 nan 0.000 0.432 67 D N -0.798 119.205 120.400 -0.661 0.000 2.123 67 D HA -0.155 4.486 4.640 0.000 0.000 0.196 67 D C 2.091 178.147 176.300 -0.407 0.000 0.992 67 D CA 1.359 54.994 54.000 -0.608 0.000 0.833 67 D CB -0.056 40.388 40.800 -0.593 0.000 0.954 67 D HN 0.392 nan 8.370 nan 0.000 0.455 68 G N -0.022 108.520 108.800 -0.431 0.000 2.446 68 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 68 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 68 G C 1.448 176.239 174.900 -0.182 0.000 1.168 68 G CA 0.435 45.363 45.100 -0.286 0.000 0.771 68 G HN 0.187 nan 8.290 nan 0.000 0.551 69 F N 0.855 120.540 119.950 -0.442 0.000 2.126 69 F HA 0.042 4.569 4.527 0.000 0.000 0.299 69 F C 2.636 178.339 175.800 -0.161 0.000 1.096 69 F CA 0.819 58.467 58.000 -0.585 0.000 1.255 69 F CB -1.014 37.618 39.000 -0.614 0.000 0.997 69 F HN 0.069 nan 8.300 nan 0.000 0.479 70 R N 0.093 120.600 120.500 0.012 0.000 2.094 70 R HA -0.182 4.158 4.340 0.000 0.000 0.239 70 R C 2.172 178.487 176.300 0.025 0.000 1.137 70 R CA 2.316 58.406 56.100 -0.017 0.000 0.943 70 R CB -0.680 29.516 30.300 -0.173 0.000 0.850 70 R HN 0.223 nan 8.270 nan 0.000 0.433 71 T N 0.557 115.103 114.554 -0.013 0.000 2.665 71 T HA -0.196 4.154 4.350 0.000 0.000 0.268 71 T C 1.775 176.526 174.700 0.085 0.000 1.035 71 T CA 1.657 63.764 62.100 0.012 0.000 1.151 71 T CB -0.343 68.513 68.868 -0.019 0.000 0.862 71 T HN 0.488 nan 8.240 nan 0.000 0.438 72 A N 0.969 123.895 122.820 0.177 0.000 1.933 72 A HA -0.003 4.317 4.320 0.000 0.000 0.218 72 A C 2.197 180.014 177.584 0.389 0.000 1.175 72 A CA 1.108 53.320 52.037 0.292 0.000 0.628 72 A CB -0.746 18.606 19.000 0.586 0.000 0.814 72 A HN 0.326 nan 8.150 nan 0.000 0.444 73 L N 0.007 121.478 121.223 0.414 0.000 1.989 73 L HA -0.181 4.160 4.340 0.000 0.000 0.211 73 L C 2.465 179.531 176.870 0.327 0.000 1.071 73 L CA 1.739 56.840 54.840 0.435 0.000 0.749 73 L CB -0.884 41.334 42.059 0.266 0.000 0.890 73 L HN 0.427 nan 8.230 nan 0.000 0.431 74 I N -1.544 119.131 120.570 0.176 0.000 2.151 74 I HA -0.440 3.730 4.170 0.000 0.000 0.243 74 I C 2.832 178.983 176.117 0.056 0.000 1.080 74 I CA 1.500 62.858 61.300 0.097 0.000 1.339 74 I CB -0.543 37.485 38.000 0.046 0.000 1.039 74 I HN 0.480 nan 8.210 nan 0.000 0.409 75 C N 0.994 120.308 119.300 0.023 0.000 2.413 75 C HA -0.237 4.223 4.460 0.000 0.000 0.277 75 C C 2.951 177.877 174.990 -0.107 0.000 1.228 75 C CA 1.316 60.289 59.018 -0.075 0.000 1.731 75 C CB -1.268 26.381 27.740 -0.152 0.000 2.042 75 C HN 0.475 nan 8.230 nan 0.000 0.468 76 H N 0.318 119.400 119.070 0.020 0.000 2.319 76 H HA -0.132 4.424 4.556 0.000 0.000 0.299 76 H C 2.345 177.539 175.328 -0.223 0.000 1.092 76 H CA 1.987 57.986 56.048 -0.081 0.000 1.302 76 H CB -0.958 28.790 29.762 -0.023 0.000 1.373 76 H HN 0.611 nan 8.280 nan 0.000 0.497 77 L N 0.630 121.816 121.223 -0.061 0.000 1.990 77 L HA -0.219 4.122 4.340 0.000 0.000 0.213 77 L C 2.646 179.452 176.870 -0.105 0.000 1.072 77 L CA 1.828 56.573 54.840 -0.159 0.000 0.755 77 L CB -0.539 41.540 42.059 0.033 0.000 0.889 77 L HN 0.212 nan 8.230 nan 0.000 0.432 78 A N -0.637 122.152 122.820 -0.052 0.000 1.933 78 A HA -0.208 4.112 4.320 0.000 0.000 0.218 78 A C 2.196 179.743 177.584 -0.062 0.000 1.175 78 A CA 2.316 54.325 52.037 -0.047 0.000 0.628 78 A CB -1.159 17.821 19.000 -0.033 0.000 0.814 78 A HN 0.589 nan 8.150 nan 0.000 0.444 79 T N 0.182 114.692 114.554 -0.073 0.000 2.788 79 T HA -0.154 4.196 4.350 0.000 0.000 0.268 79 T C 1.916 176.567 174.700 -0.080 0.000 1.044 79 T CA 1.801 63.858 62.100 -0.071 0.000 1.139 79 T CB -0.317 68.512 68.868 -0.066 0.000 0.867 79 T HN 0.483 nan 8.240 nan 0.000 0.454 80 M N 0.851 120.381 119.600 -0.117 0.000 2.123 80 M HA 0.046 4.526 4.480 0.000 0.000 0.263 80 M C 2.934 179.178 176.300 -0.093 0.000 1.069 80 M CA 1.370 56.593 55.300 -0.128 0.000 1.133 80 M CB -0.534 31.938 32.600 -0.213 0.000 1.356 80 M HN 0.291 nan 8.290 nan 0.000 0.415 81 A N 0.690 123.459 122.820 -0.085 0.000 1.892 81 A HA -0.217 4.103 4.320 0.000 0.000 0.218 81 A C 1.938 179.494 177.584 -0.047 0.000 1.188 81 A CA 2.032 54.035 52.037 -0.057 0.000 0.631 81 A CB -0.809 18.165 19.000 -0.045 0.000 0.822 81 A HN 0.546 nan 8.150 nan 0.000 0.447 82 E N -1.216 118.955 120.200 -0.048 0.000 2.077 82 E HA -0.223 4.128 4.350 0.000 0.000 0.193 82 E C 2.311 178.886 176.600 -0.043 0.000 0.989 82 E CA 1.206 57.581 56.400 -0.041 0.000 0.800 82 E CB -0.129 29.547 29.700 -0.040 0.000 0.746 82 E HN 0.449 nan 8.360 nan 0.000 0.452 83 R N 1.236 121.706 120.500 -0.049 0.000 2.091 83 R HA -0.131 4.209 4.340 0.000 0.000 0.238 83 R C 1.959 178.232 176.300 -0.044 0.000 1.136 83 R CA 1.760 57.831 56.100 -0.047 0.000 0.959 83 R CB -0.807 29.462 30.300 -0.052 0.000 0.856 83 R HN 0.163 nan 8.270 nan 0.000 0.437 84 A N -0.315 122.478 122.820 -0.044 0.000 1.865 84 A HA -0.129 4.191 4.320 0.000 0.000 0.217 84 A C 2.368 179.932 177.584 -0.034 0.000 1.191 84 A CA 1.979 53.993 52.037 -0.038 0.000 0.623 84 A CB -0.937 18.041 19.000 -0.036 0.000 0.826 84 A HN 0.179 nan 8.150 nan 0.000 0.444 85 V N 0.085 119.979 119.914 -0.033 0.000 2.392 85 V HA -0.338 3.782 4.120 0.000 0.000 0.249 85 V C 2.582 178.653 176.094 -0.037 0.000 1.059 85 V CA 2.309 64.591 62.300 -0.030 0.000 1.051 85 V CB -1.028 30.779 31.823 -0.027 0.000 0.658 85 V HN 0.662 nan 8.190 nan 0.000 0.455 86 Q N -0.501 119.274 119.800 -0.041 0.000 2.224 86 Q HA -0.050 4.290 4.340 0.000 0.000 0.203 86 Q C 1.928 177.894 176.000 -0.056 0.000 0.970 86 Q CA 1.102 56.875 55.803 -0.049 0.000 0.865 86 Q CB -0.125 28.585 28.738 -0.046 0.000 0.922 86 Q HN 0.551 nan 8.270 nan 0.000 0.445 87 L N -1.008 120.186 121.223 -0.047 0.000 2.591 87 L HA 0.179 4.519 4.340 0.000 0.000 0.228 87 L C 0.998 177.842 176.870 -0.043 0.000 1.133 87 L CA 0.390 55.202 54.840 -0.046 0.000 0.880 87 L CB 0.142 42.179 42.059 -0.037 0.000 1.033 87 L HN 0.429 nan 8.230 nan 0.000 0.450 88 G N -0.527 108.248 108.800 -0.042 0.000 2.176 88 G HA2 -0.205 3.755 3.960 0.000 0.000 0.232 88 G HA3 -0.205 3.755 3.960 0.000 0.000 0.232 88 G C 0.526 175.417 174.900 -0.016 0.000 0.986 88 G CA -0.221 44.861 45.100 -0.031 0.000 0.643 88 G HN 0.486 nan 8.290 nan 0.000 0.522 89 G N -1.193 107.596 108.800 -0.018 0.000 2.510 89 G HA2 0.642 4.603 3.960 0.000 0.000 0.280 89 G HA3 0.642 4.603 3.960 0.000 0.000 0.280 89 G C -0.483 174.410 174.900 -0.011 0.000 1.386 89 G CA 0.071 45.163 45.100 -0.013 0.000 1.047 89 G HN 1.002 nan 8.290 nan 0.000 0.527 90 V N 0.389 120.298 119.914 -0.009 0.000 2.483 90 V HA 0.591 4.711 4.120 0.000 0.000 0.297 90 V C 0.445 176.534 176.094 -0.009 0.000 1.027 90 V CA -0.829 61.467 62.300 -0.007 0.000 0.855 90 V CB 1.074 32.896 31.823 -0.001 0.000 0.995 90 V HN 1.049 nan 8.190 nan 0.000 0.424 91 A N 6.504 129.318 122.820 -0.011 0.000 2.450 91 A HA 0.682 5.003 4.320 0.000 0.000 0.255 91 A C -0.406 177.175 177.584 -0.006 0.000 1.096 91 A CA -0.010 52.019 52.037 -0.013 0.000 0.778 91 A CB 0.008 18.997 19.000 -0.017 0.000 1.031 91 A HN 0.813 nan 8.150 nan 0.000 0.494 92 L N 3.023 124.244 121.223 -0.004 0.000 2.298 92 L HA 0.609 4.949 4.340 0.000 0.000 0.284 92 L C 0.925 177.799 176.870 0.007 0.000 1.013 92 L CA -0.125 54.717 54.840 0.003 0.000 0.824 92 L CB 1.823 43.885 42.059 0.005 0.000 1.221 92 L HN 0.870 nan 8.230 nan 0.000 0.418 93 G N 0.688 109.495 108.800 0.011 0.000 4.765 93 G HA2 0.102 4.062 3.960 0.000 0.000 0.276 93 G HA3 0.102 4.062 3.960 0.000 0.000 0.276 93 G C 0.230 175.142 174.900 0.020 0.000 0.986 93 G CA -0.060 45.050 45.100 0.016 0.000 0.755 93 G HN 0.510 nan 8.290 nan 0.000 0.391 94 T N -2.194 112.372 114.554 0.019 0.000 2.904 94 T HA 0.358 4.709 4.350 0.000 0.000 0.290 94 T C 1.666 176.381 174.700 0.025 0.000 1.018 94 T CA 0.469 62.582 62.100 0.021 0.000 1.075 94 T CB 1.660 70.539 68.868 0.018 0.000 0.986 94 T HN -0.102 nan 8.240 nan 0.000 0.523 95 T N 2.054 116.625 114.554 0.028 0.000 2.624 95 T HA -0.228 4.122 4.350 0.000 0.000 0.268 95 T C 2.304 177.022 174.700 0.030 0.000 1.041 95 T CA 1.947 64.067 62.100 0.032 0.000 1.159 95 T CB -0.412 68.477 68.868 0.035 0.000 0.863 95 T HN 0.811 nan 8.240 nan 0.000 0.434 96 Q N 1.126 120.942 119.800 0.026 0.000 2.077 96 Q HA -0.090 4.250 4.340 0.000 0.000 0.206 96 Q C 2.500 178.515 176.000 0.024 0.000 0.989 96 Q CA 1.346 57.164 55.803 0.024 0.000 0.853 96 Q CB -1.460 27.290 28.738 0.021 0.000 0.907 96 Q HN 0.469 nan 8.270 nan 0.000 0.418 97 V N 1.614 121.541 119.914 0.022 0.000 2.407 97 V HA -0.217 3.904 4.120 0.000 0.000 0.248 97 V C 2.526 178.634 176.094 0.024 0.000 1.055 97 V CA 1.253 63.565 62.300 0.021 0.000 1.049 97 V CB -0.517 31.317 31.823 0.018 0.000 0.662 97 V HN 0.224 nan 8.190 nan 0.000 0.455 98 I N 0.569 121.156 120.570 0.028 0.000 2.133 98 I HA -0.243 3.927 4.170 0.000 0.000 0.238 98 I C 2.321 178.457 176.117 0.033 0.000 1.074 98 I CA 1.837 63.157 61.300 0.032 0.000 1.342 98 I CB -1.680 36.341 38.000 0.035 0.000 1.053 98 I HN 0.439 nan 8.210 nan 0.000 0.404 99 N N 0.177 118.898 118.700 0.034 0.000 2.430 99 N HA -0.180 4.560 4.740 0.000 0.000 0.186 99 N C 2.005 177.534 175.510 0.031 0.000 1.032 99 N CA 1.130 54.201 53.050 0.036 0.000 0.893 99 N CB 0.240 38.749 38.487 0.037 0.000 0.957 99 N HN 0.289 nan 8.380 nan 0.000 0.442 100 S N 0.077 115.794 115.700 0.027 0.000 2.421 100 S HA 0.058 4.528 4.470 0.000 0.000 0.224 100 S C 1.438 176.052 174.600 0.023 0.000 1.035 100 S CA 0.694 58.908 58.200 0.024 0.000 0.953 100 S CB 0.201 63.414 63.200 0.021 0.000 0.810 100 S HN 0.252 nan 8.310 nan 0.000 0.497 101 K N 0.663 121.077 120.400 0.024 0.000 2.402 101 K HA 0.188 4.508 4.320 0.000 0.000 0.203 101 K C 0.304 176.919 176.600 0.025 0.000 1.077 101 K CA 0.018 56.319 56.287 0.023 0.000 1.051 101 K CB 0.618 33.131 32.500 0.021 0.000 0.907 101 K HN 0.251 nan 8.250 nan 0.000 0.554 102 T N 3.867 118.438 114.554 0.028 0.000 2.822 102 T HA 0.015 4.365 4.350 0.000 0.000 0.288 102 T C -1.679 173.037 174.700 0.026 0.000 0.991 102 T CA -1.054 61.064 62.100 0.029 0.000 1.176 102 T CB 0.529 69.417 68.868 0.033 0.000 0.951 102 T HN 0.047 nan 8.240 nan 0.000 0.526 103 P HA 0.191 nan 4.420 nan 0.000 0.255 103 P C -0.327 176.985 177.300 0.019 0.000 1.357 103 P CA 0.080 63.192 63.100 0.019 0.000 0.839 103 P CB 0.043 31.752 31.700 0.015 0.000 1.356 104 L N -0.013 121.225 121.223 0.025 0.000 2.317 104 L HA 0.408 4.748 4.340 0.000 0.000 0.281 104 L C 0.834 177.737 176.870 0.056 0.000 1.024 104 L CA -1.170 53.692 54.840 0.037 0.000 0.810 104 L CB 1.859 43.937 42.059 0.032 0.000 1.240 104 L HN -0.168 nan 8.230 nan 0.000 0.427 105 K N 1.731 122.168 120.400 0.061 0.000 2.469 105 K HA 0.043 4.363 4.320 0.000 0.000 0.274 105 K C 0.295 176.949 176.600 0.091 0.000 0.983 105 K CA -0.091 56.233 56.287 0.061 0.000 0.974 105 K CB 0.849 33.377 32.500 0.048 0.000 0.913 105 K HN 0.593 nan 8.250 nan 0.000 0.493 106 S N 2.720 118.469 115.700 0.081 0.000 2.560 106 S HA -0.063 4.407 4.470 0.000 0.000 0.284 106 S C -0.753 173.934 174.600 0.145 0.000 1.327 106 S CA -0.347 57.920 58.200 0.112 0.000 1.055 106 S CB 0.100 63.351 63.200 0.084 0.000 0.868 106 S HN 0.463 nan 8.310 nan 0.000 0.506 107 Y N 5.153 125.496 120.300 0.071 0.000 2.319 107 Y HA 0.360 4.910 4.550 0.000 0.000 0.328 107 Y C -1.988 173.969 175.900 0.095 0.000 1.133 107 Y CA -1.915 56.239 58.100 0.090 0.000 1.265 107 Y CB 0.618 39.145 38.460 0.112 0.000 1.218 107 Y HN 0.553 nan 8.280 nan 0.000 0.508 108 P HA -0.029 nan 4.420 nan 0.000 0.261 108 P C -0.543 176.788 177.300 0.053 0.000 1.203 108 P CA 0.538 63.539 63.100 -0.165 0.000 0.767 108 P CB 0.392 31.886 31.700 -0.344 0.000 0.785 109 L N 2.619 123.909 121.223 0.112 0.000 2.653 109 L HA 0.125 4.465 4.340 0.000 0.000 0.231 109 L C 1.040 178.011 176.870 0.169 0.000 1.153 109 L CA 0.775 55.722 54.840 0.179 0.000 0.933 109 L CB -0.627 41.524 42.059 0.153 0.000 1.175 109 L HN 0.297 nan 8.230 nan 0.000 0.473 110 D N -1.777 118.703 120.400 0.133 0.000 2.479 110 D HA 0.100 4.740 4.640 0.000 0.000 0.216 110 D C 0.751 177.184 176.300 0.222 0.000 1.110 110 D CA -0.146 53.944 54.000 0.151 0.000 0.841 110 D CB 0.072 40.907 40.800 0.059 0.000 1.040 110 D HN 0.145 nan 8.370 nan 0.000 0.505 111 I N 0.622 121.277 120.570 0.142 0.000 2.892 111 I HA 0.051 4.222 4.170 0.000 0.000 0.287 111 I C 0.870 177.163 176.117 0.294 0.000 1.205 111 I CA 0.284 61.615 61.300 0.053 0.000 1.409 111 I CB 0.558 38.365 38.000 -0.323 0.000 1.367 111 I HN -0.004 nan 8.210 nan 0.000 0.597 112 H N 1.185 120.224 119.070 -0.051 0.000 2.276 112 H HA 0.092 4.649 4.556 0.000 0.000 0.199 112 H C 0.578 175.973 175.328 0.112 0.000 0.867 112 H CA -0.214 55.892 56.048 0.097 0.000 0.948 112 H CB -0.024 29.771 29.762 0.056 0.000 1.251 112 H HN 0.520 nan 8.280 nan 0.000 0.388 113 N N 1.812 120.604 118.700 0.154 0.000 2.345 113 N HA -0.083 4.658 4.740 0.000 0.000 0.243 113 N C 1.325 176.937 175.510 0.170 0.000 1.246 113 N CA 0.404 53.526 53.050 0.120 0.000 0.863 113 N CB 1.180 39.702 38.487 0.057 0.000 1.096 113 N HN -0.005 nan 8.380 nan 0.000 0.446 114 V N 2.964 122.989 119.914 0.186 0.000 2.261 114 V HA -0.242 3.878 4.120 0.000 0.000 0.246 114 V C 2.361 178.557 176.094 0.169 0.000 1.047 114 V CA 1.595 64.025 62.300 0.217 0.000 1.015 114 V CB -0.570 31.350 31.823 0.161 0.000 0.642 114 V HN 0.681 nan 8.190 nan 0.000 0.446 115 Q N -0.356 119.506 119.800 0.102 0.000 2.291 115 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 115 Q C 1.899 177.936 176.000 0.062 0.000 0.976 115 Q CA 1.330 57.177 55.803 0.073 0.000 0.875 115 Q CB -0.525 28.241 28.738 0.047 0.000 0.927 115 Q HN 0.651 nan 8.270 nan 0.000 0.450 116 D N -0.257 120.163 120.400 0.033 0.000 2.103 116 D HA -0.113 4.528 4.640 0.000 0.000 0.199 116 D C 1.880 178.175 176.300 -0.009 0.000 0.978 116 D CA 0.890 54.868 54.000 -0.037 0.000 0.829 116 D CB -0.121 40.602 40.800 -0.130 0.000 0.981 116 D HN 0.342 nan 8.370 nan 0.000 0.464 117 H N 0.181 119.329 119.070 0.130 0.000 2.293 117 H HA -0.057 4.499 4.556 0.000 0.000 0.300 117 H C 2.268 177.702 175.328 0.177 0.000 1.082 117 H CA 0.610 56.791 56.048 0.223 0.000 1.308 117 H CB -0.383 29.514 29.762 0.224 0.000 1.375 117 H HN 0.070 nan 8.280 nan 0.000 0.495 118 L N 1.298 122.664 121.223 0.238 0.000 1.997 118 L HA -0.227 4.113 4.340 0.000 0.000 0.216 118 L C 2.475 179.419 176.870 0.124 0.000 1.074 118 L CA 1.753 56.677 54.840 0.139 0.000 0.763 118 L CB -0.544 41.567 42.059 0.088 0.000 0.890 118 L HN 0.151 nan 8.230 nan 0.000 0.434 119 K N -1.077 119.385 120.400 0.105 0.000 2.057 119 K HA -0.164 4.156 4.320 0.000 0.000 0.207 119 K C 2.047 178.710 176.600 0.105 0.000 1.049 119 K CA 1.221 57.557 56.287 0.082 0.000 0.931 119 K CB -0.139 32.389 32.500 0.047 0.000 0.714 119 K HN 0.266 nan 8.250 nan 0.000 0.440 120 E N 0.963 121.241 120.200 0.129 0.000 2.051 120 E HA -0.151 4.199 4.350 0.000 0.000 0.192 120 E C 2.173 178.961 176.600 0.314 0.000 0.991 120 E CA 1.013 57.510 56.400 0.162 0.000 0.799 120 E CB -0.218 29.512 29.700 0.050 0.000 0.748 120 E HN 0.282 nan 8.360 nan 0.000 0.449 121 L N 0.645 122.086 121.223 0.364 0.000 1.994 121 L HA -0.178 4.162 4.340 0.000 0.000 0.208 121 L C 2.640 179.667 176.870 0.261 0.000 1.071 121 L CA 1.212 56.250 54.840 0.330 0.000 0.745 121 L CB -0.692 41.477 42.059 0.183 0.000 0.892 121 L HN 0.065 nan 8.230 nan 0.000 0.431 122 A N 0.144 123.052 122.820 0.147 0.000 1.940 122 A HA -0.319 4.001 4.320 0.000 0.000 0.221 122 A C 1.913 179.589 177.584 0.153 0.000 1.190 122 A CA 2.477 54.584 52.037 0.116 0.000 0.647 122 A CB -0.723 18.329 19.000 0.087 0.000 0.821 122 A HN 0.434 nan 8.150 nan 0.000 0.457 123 D N -0.696 119.792 120.400 0.146 0.000 2.077 123 D HA -0.128 4.512 4.640 0.000 0.000 0.196 123 D C 2.305 178.682 176.300 0.129 0.000 0.986 123 D CA 1.351 55.422 54.000 0.118 0.000 0.829 123 D CB -0.400 40.457 40.800 0.095 0.000 0.983 123 D HN 0.436 nan 8.370 nan 0.000 0.453 124 R N 0.109 120.711 120.500 0.171 0.000 2.083 124 R HA -0.160 4.180 4.340 0.000 0.000 0.237 124 R C 2.416 178.759 176.300 0.070 0.000 1.137 124 R CA 0.860 57.034 56.100 0.123 0.000 0.951 124 R CB -1.177 29.219 30.300 0.160 0.000 0.851 124 R HN 0.342 nan 8.270 nan 0.000 0.434 125 Y N 1.525 121.823 120.300 -0.004 0.000 2.165 125 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 125 Y C 2.756 178.620 175.900 -0.060 0.000 1.155 125 Y CA 1.375 59.442 58.100 -0.054 0.000 1.164 125 Y CB -0.681 37.760 38.460 -0.031 0.000 0.978 125 Y HN 0.160 nan 8.280 nan 0.000 0.513 126 A N -0.138 122.766 122.820 0.139 0.000 1.908 126 A HA -0.215 4.105 4.320 0.000 0.000 0.218 126 A C 2.149 179.742 177.584 0.016 0.000 1.181 126 A CA 2.016 54.093 52.037 0.067 0.000 0.627 126 A CB -1.045 17.997 19.000 0.071 0.000 0.818 126 A HN 0.370 nan 8.150 nan 0.000 0.445 127 I N -0.366 120.210 120.570 0.010 0.000 2.127 127 I HA -0.219 3.952 4.170 0.000 0.000 0.241 127 I C 2.485 178.573 176.117 -0.049 0.000 1.075 127 I CA 1.375 62.668 61.300 -0.012 0.000 1.334 127 I CB -0.534 37.463 38.000 -0.006 0.000 1.040 127 I HN 0.155 nan 8.210 nan 0.000 0.405 128 V N 0.578 120.427 119.914 -0.110 0.000 2.295 128 V HA -0.288 3.832 4.120 0.000 0.000 0.246 128 V C 2.656 178.654 176.094 -0.160 0.000 1.049 128 V CA 1.831 64.019 62.300 -0.188 0.000 1.024 128 V CB -1.468 30.106 31.823 -0.415 0.000 0.648 128 V HN 0.502 nan 8.190 nan 0.000 0.447 129 A N 0.880 123.612 122.820 -0.148 0.000 1.873 129 A HA -0.273 4.047 4.320 0.000 0.000 0.218 129 A C 2.078 179.624 177.584 -0.063 0.000 1.193 129 A CA 2.341 54.312 52.037 -0.109 0.000 0.629 129 A CB -0.795 18.169 19.000 -0.061 0.000 0.826 129 A HN 0.610 nan 8.150 nan 0.000 0.447 130 N N 0.053 118.730 118.700 -0.039 0.000 2.188 130 N HA -0.143 4.598 4.740 0.000 0.000 0.184 130 N C 1.491 176.990 175.510 -0.020 0.000 1.018 130 N CA 1.509 54.544 53.050 -0.024 0.000 0.858 130 N CB -0.492 37.988 38.487 -0.012 0.000 0.989 130 N HN 0.613 nan 8.380 nan 0.000 0.426 131 D N 0.944 121.333 120.400 -0.019 0.000 2.084 131 D HA -0.091 4.550 4.640 0.000 0.000 0.196 131 D C 1.936 178.240 176.300 0.005 0.000 0.985 131 D CA 0.542 54.539 54.000 -0.005 0.000 0.826 131 D CB -0.342 40.458 40.800 -0.001 0.000 0.978 131 D HN -0.016 nan 8.370 nan 0.000 0.456 132 V N 0.711 120.635 119.914 0.017 0.000 2.407 132 V HA -0.196 3.924 4.120 0.000 0.000 0.248 132 V C 2.662 178.757 176.094 0.002 0.000 1.055 132 V CA 2.321 64.647 62.300 0.043 0.000 1.049 132 V CB -0.478 31.419 31.823 0.123 0.000 0.662 132 V HN 0.184 nan 8.190 nan 0.000 0.455 133 R N -0.242 120.247 120.500 -0.019 0.000 2.105 133 R HA -0.188 4.153 4.340 0.000 0.000 0.239 133 R C 2.355 178.641 176.300 -0.023 0.000 1.135 133 R CA 2.017 58.099 56.100 -0.031 0.000 0.967 133 R CB -0.207 30.070 30.300 -0.039 0.000 0.861 133 R HN 0.514 nan 8.270 nan 0.000 0.442 134 K N -0.373 120.018 120.400 -0.016 0.000 2.062 134 K HA 0.002 4.323 4.320 0.000 0.000 0.205 134 K C 2.096 178.690 176.600 -0.011 0.000 1.051 134 K CA 1.048 57.327 56.287 -0.013 0.000 0.941 134 K CB -0.102 32.393 32.500 -0.009 0.000 0.719 134 K HN 0.203 nan 8.250 nan 0.000 0.440 135 A N 1.824 124.640 122.820 -0.007 0.000 1.986 135 A HA -0.206 4.114 4.320 0.000 0.000 0.220 135 A C 2.073 179.648 177.584 -0.015 0.000 1.171 135 A CA 1.432 53.465 52.037 -0.008 0.000 0.640 135 A CB -0.824 18.175 19.000 -0.001 0.000 0.811 135 A HN 0.220 nan 8.150 nan 0.000 0.451 136 I N -0.472 120.087 120.570 -0.019 0.000 2.151 136 I HA -0.293 3.877 4.170 0.000 0.000 0.243 136 I C 2.681 178.785 176.117 -0.021 0.000 1.080 136 I CA 1.393 62.678 61.300 -0.024 0.000 1.339 136 I CB -0.803 37.180 38.000 -0.028 0.000 1.039 136 I HN 0.415 nan 8.210 nan 0.000 0.409 137 G N 1.184 109.973 108.800 -0.018 0.000 2.404 137 G HA2 -0.238 3.722 3.960 0.000 0.000 0.215 137 G HA3 -0.238 3.722 3.960 0.000 0.000 0.215 137 G C 1.396 176.288 174.900 -0.014 0.000 1.174 137 G CA 0.762 45.852 45.100 -0.016 0.000 0.780 137 G HN 0.646 nan 8.290 nan 0.000 0.537 138 E N 0.612 120.804 120.200 -0.013 0.000 2.516 138 E HA 0.310 4.660 4.350 0.000 0.000 0.199 138 E C 1.016 177.608 176.600 -0.013 0.000 1.069 138 E CA 0.237 56.631 56.400 -0.011 0.000 0.876 138 E CB -0.044 29.650 29.700 -0.009 0.000 0.843 138 E HN 0.280 nan 8.360 nan 0.000 0.530 139 A N 1.466 124.276 122.820 -0.016 0.000 2.310 139 A HA 0.223 4.543 4.320 0.000 0.000 0.300 139 A C 0.385 177.958 177.584 -0.017 0.000 1.269 139 A CA -0.642 51.384 52.037 -0.018 0.000 0.909 139 A CB 0.694 19.680 19.000 -0.023 0.000 1.144 139 A HN -0.012 nan 8.150 nan 0.000 0.540 140 K N 1.116 121.506 120.400 -0.016 0.000 2.186 140 K HA -0.003 4.317 4.320 0.000 0.000 0.202 140 K C 0.327 176.917 176.600 -0.016 0.000 1.052 140 K CA 0.820 57.098 56.287 -0.015 0.000 0.965 140 K CB 0.022 32.514 32.500 -0.013 0.000 0.746 140 K HN 0.786 nan 8.250 nan 0.000 0.457 141 D N 1.114 121.503 120.400 -0.019 0.000 2.338 141 D HA -0.023 4.617 4.640 0.000 0.000 0.255 141 D C 0.298 176.585 176.300 -0.021 0.000 1.237 141 D CA 0.118 54.105 54.000 -0.020 0.000 0.883 141 D CB 0.562 41.347 40.800 -0.023 0.000 1.087 141 D HN -0.000 nan 8.370 nan 0.000 0.485 142 D N 3.344 123.732 120.400 -0.020 0.000 2.126 142 D HA -0.210 4.430 4.640 0.000 0.000 0.190 142 D C 1.026 177.313 176.300 -0.022 0.000 1.001 142 D CA 1.244 55.232 54.000 -0.019 0.000 0.841 142 D CB 0.112 40.902 40.800 -0.017 0.000 0.949 142 D HN 0.570 nan 8.370 nan 0.000 0.446 143 D N 0.029 120.415 120.400 -0.023 0.000 2.104 143 D HA -0.107 4.533 4.640 0.000 0.000 0.194 143 D C 2.098 178.381 176.300 -0.028 0.000 0.994 143 D CA 1.275 55.260 54.000 -0.025 0.000 0.830 143 D CB -0.621 40.163 40.800 -0.026 0.000 0.959 143 D HN 0.190 nan 8.370 nan 0.000 0.452 144 T N 0.631 115.167 114.554 -0.031 0.000 2.788 144 T HA -0.100 4.250 4.350 0.000 0.000 0.268 144 T C 2.000 176.679 174.700 -0.036 0.000 1.044 144 T CA 1.400 63.478 62.100 -0.036 0.000 1.139 144 T CB -0.273 68.573 68.868 -0.036 0.000 0.867 144 T HN 0.207 nan 8.240 nan 0.000 0.454 145 A N 1.638 124.440 122.820 -0.030 0.000 1.902 145 A HA -0.166 4.154 4.320 0.000 0.000 0.217 145 A C 2.087 179.653 177.584 -0.029 0.000 1.181 145 A CA 2.127 54.147 52.037 -0.029 0.000 0.623 145 A CB -0.920 18.066 19.000 -0.024 0.000 0.818 145 A HN 0.539 nan 8.150 nan 0.000 0.443 146 D N -0.308 120.077 120.400 -0.026 0.000 2.117 146 D HA -0.139 4.501 4.640 0.000 0.000 0.197 146 D C 1.748 178.037 176.300 -0.020 0.000 0.987 146 D CA 1.488 55.475 54.000 -0.022 0.000 0.829 146 D CB -0.202 40.587 40.800 -0.018 0.000 0.961 146 D HN 0.486 nan 8.370 nan 0.000 0.460 147 I N 0.082 120.638 120.570 -0.024 0.000 2.163 147 I HA -0.273 3.897 4.170 0.000 0.000 0.243 147 I C 2.275 178.373 176.117 -0.031 0.000 1.085 147 I CA 0.833 62.121 61.300 -0.021 0.000 1.347 147 I CB -0.273 37.703 38.000 -0.040 0.000 1.044 147 I HN 0.175 nan 8.210 nan 0.000 0.408 148 L N -0.152 121.042 121.223 -0.050 0.000 2.083 148 L HA -0.183 4.157 4.340 0.000 0.000 0.209 148 L C 2.610 179.445 176.870 -0.058 0.000 1.083 148 L CA 1.407 56.211 54.840 -0.061 0.000 0.752 148 L CB -1.030 40.999 42.059 -0.049 0.000 0.899 148 L HN 0.253 nan 8.230 nan 0.000 0.433 149 T N 0.116 114.643 114.554 -0.046 0.000 2.708 149 T HA -0.193 4.158 4.350 0.000 0.000 0.266 149 T C 2.061 176.724 174.700 -0.061 0.000 1.037 149 T CA 1.422 63.492 62.100 -0.050 0.000 1.146 149 T CB -0.280 68.566 68.868 -0.037 0.000 0.865 149 T HN 0.452 nan 8.240 nan 0.000 0.435 150 A N 1.333 124.134 122.820 -0.033 0.000 1.933 150 A HA 0.167 4.487 4.320 0.000 0.000 0.218 150 A C 2.610 180.139 177.584 -0.093 0.000 1.175 150 A CA 1.828 53.868 52.037 0.004 0.000 0.628 150 A CB -1.018 18.036 19.000 0.090 0.000 0.814 150 A HN 0.517 nan 8.150 nan 0.000 0.444 151 A N -0.933 121.757 122.820 -0.217 0.000 1.872 151 A HA -0.053 4.267 4.320 0.000 0.000 0.214 151 A C 2.481 179.834 177.584 -0.385 0.000 1.187 151 A CA 2.011 53.667 52.037 -0.635 0.000 0.614 151 A CB -1.073 17.742 19.000 -0.307 0.000 0.826 151 A HN 0.570 nan 8.150 nan 0.000 0.442 152 S N -0.617 114.970 115.700 -0.188 0.000 2.365 152 S HA -0.262 4.209 4.470 0.000 0.000 0.225 152 S C 2.198 176.670 174.600 -0.213 0.000 1.039 152 S CA 1.929 60.035 58.200 -0.157 0.000 1.033 152 S CB -0.384 62.759 63.200 -0.095 0.000 0.887 152 S HN 0.547 nan 8.310 nan 0.000 0.447 153 R N 0.593 120.978 120.500 -0.192 0.000 2.103 153 R HA -0.113 4.227 4.340 0.000 0.000 0.242 153 R C 1.832 177.960 176.300 -0.288 0.000 1.142 153 R CA 2.122 58.112 56.100 -0.184 0.000 0.960 153 R CB -0.370 29.859 30.300 -0.119 0.000 0.858 153 R HN 0.400 nan 8.270 nan 0.000 0.439 154 D N -0.673 119.475 120.400 -0.421 0.000 2.137 154 D HA -0.086 4.554 4.640 0.000 0.000 0.202 154 D C 1.721 177.300 176.300 -1.203 0.000 0.970 154 D CA 0.594 54.133 54.000 -0.769 0.000 0.837 154 D CB -0.003 40.404 40.800 -0.655 0.000 0.981 154 D HN 0.095 nan 8.370 nan 0.000 0.475 155 L N 1.203 121.972 121.223 -0.757 0.000 2.042 155 L HA -0.173 4.167 4.340 0.000 0.000 0.210 155 L C 1.656 178.336 176.870 -0.317 0.000 1.076 155 L CA 1.702 56.230 54.840 -0.520 0.000 0.749 155 L CB -0.969 40.892 42.059 -0.330 0.000 0.893 155 L HN 0.024 nan 8.230 nan 0.000 0.432 156 D N -0.500 119.747 120.400 -0.256 0.000 2.144 156 D HA -0.206 4.434 4.640 0.000 0.000 0.199 156 D C 2.182 178.438 176.300 -0.073 0.000 0.984 156 D CA 1.030 54.955 54.000 -0.126 0.000 0.834 156 D CB 0.018 40.748 40.800 -0.117 0.000 0.955 156 D HN 0.271 nan 8.370 nan 0.000 0.465 157 K N -0.044 120.246 120.400 -0.184 0.000 2.057 157 K HA -0.091 4.229 4.320 0.000 0.000 0.206 157 K C 2.162 178.715 176.600 -0.078 0.000 1.050 157 K CA 0.805 57.051 56.287 -0.069 0.000 0.935 157 K CB -0.218 32.173 32.500 -0.181 0.000 0.715 157 K HN 0.173 nan 8.250 nan 0.000 0.439 158 F N 0.701 120.401 119.950 -0.416 0.000 2.102 158 F HA -0.236 4.291 4.527 0.000 0.000 0.298 158 F C 2.355 177.906 175.800 -0.414 0.000 1.105 158 F CA -0.054 57.473 58.000 -0.788 0.000 1.239 158 F CB -0.292 38.062 39.000 -1.077 0.000 0.991 158 F HN 0.102 nan 8.300 nan 0.000 0.474 159 L N 0.570 121.800 121.223 0.011 0.000 1.990 159 L HA -0.263 4.077 4.340 0.000 0.000 0.213 159 L C 2.182 179.141 176.870 0.148 0.000 1.072 159 L CA 1.909 56.785 54.840 0.059 0.000 0.755 159 L CB -1.290 40.829 42.059 0.099 0.000 0.889 159 L HN 0.368 nan 8.230 nan 0.000 0.432 160 W N -0.318 120.995 121.300 0.022 0.000 2.318 160 W HA -0.284 4.376 4.660 0.000 0.000 0.313 160 W C 2.251 178.932 176.519 0.269 0.000 1.221 160 W CA 1.727 59.133 57.345 0.102 0.000 1.266 160 W CB -0.839 28.658 29.460 0.062 0.000 1.150 160 W HN 0.195 nan 8.180 nan 0.000 0.496 161 F N 0.484 120.279 119.950 -0.259 0.000 2.146 161 F HA -0.150 4.377 4.527 0.000 0.000 0.298 161 F C 2.387 178.088 175.800 -0.165 0.000 1.096 161 F CA 1.291 59.071 58.000 -0.368 0.000 1.275 161 F CB -1.339 37.623 39.000 -0.062 0.000 1.008 161 F HN -0.113 nan 8.300 nan 0.000 0.480 162 I N -0.264 120.381 120.570 0.125 0.000 2.113 162 I HA -0.297 3.873 4.170 0.000 0.000 0.238 162 I C 2.323 178.453 176.117 0.023 0.000 1.070 162 I CA 1.482 62.807 61.300 0.041 0.000 1.332 162 I CB -0.647 37.320 38.000 -0.056 0.000 1.044 162 I HN 0.117 nan 8.210 nan 0.000 0.402 163 E N 0.792 121.023 120.200 0.052 0.000 2.049 163 E HA -0.218 4.132 4.350 0.000 0.000 0.198 163 E C 2.236 178.864 176.600 0.046 0.000 1.007 163 E CA 1.836 58.278 56.400 0.071 0.000 0.809 163 E CB -0.135 29.643 29.700 0.130 0.000 0.749 163 E HN 0.353 nan 8.360 nan 0.000 0.450 164 S N 0.844 116.549 115.700 0.008 0.000 2.493 164 S HA -0.086 4.385 4.470 0.000 0.000 0.243 164 S C 1.357 175.916 174.600 -0.069 0.000 0.991 164 S CA 0.536 58.715 58.200 -0.035 0.000 0.957 164 S CB -0.129 62.965 63.200 -0.178 0.000 0.756 164 S HN 0.251 nan 8.310 nan 0.000 0.521 165 N N 0.645 119.302 118.700 -0.072 0.000 2.373 165 N HA 0.191 4.931 4.740 0.000 0.000 0.181 165 N C 0.077 175.574 175.510 -0.022 0.000 1.082 165 N CA 0.191 53.199 53.050 -0.070 0.000 0.885 165 N CB 0.238 38.672 38.487 -0.089 0.000 0.977 165 N HN 0.395 nan 8.380 nan 0.000 0.462 166 I N 3.020 123.591 120.570 0.002 0.000 2.436 166 I HA -0.019 4.151 4.170 0.000 0.000 0.289 166 I C 0.994 177.123 176.117 0.019 0.000 1.083 166 I CA -0.188 61.124 61.300 0.021 0.000 1.372 166 I CB 0.453 38.474 38.000 0.035 0.000 1.408 166 I HN 0.098 nan 8.210 nan 0.000 0.516 167 E N 0.000 120.210 120.200 0.017 0.000 2.725 167 E HA 0.000 4.350 4.350 0.000 0.000 0.291 167 E CA 0.000 56.410 56.400 0.016 0.000 0.976 167 E CB 0.000 29.707 29.700 0.012 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440