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 3mug_1_I DATA FIRST_RESID 2 DATA SEQUENCE SALTQPASXV SGSPGQTITI ScNGTVGGFD SVSWYQQSPG KAPKVMVFDV DATA SEQUENCE SHRPSGISNR FSGSKSGNTA SLTISGLHIE DEGDYFcSSL TDRHRIFGGG DATA SEQUENCE TKVTLGQPKA APSVTLFPPS SEELQANKAT LVcLISDFYP GAVTVAWKAD DATA SEQUENCE SSPVKAGVET TTPSKQSXNN KYAASSYLSL TPEQWKSHKS YScQVTHEGX DATA SEQUENCE XSTVEKTVAP T 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.640 174.600 0.067 0.000 1.055 2 S CA 0.000 58.233 58.200 0.055 0.000 1.107 2 S CB 0.000 63.232 63.200 0.054 0.000 0.593 3 A N 0.896 123.753 122.820 0.062 0.000 2.566 3 A HA 0.785 5.105 4.320 -0.000 0.000 0.290 3 A C -2.137 175.484 177.584 0.062 0.000 1.071 3 A CA -0.688 51.395 52.037 0.076 0.000 0.658 3 A CB 0.617 19.669 19.000 0.086 0.000 1.285 3 A HN 0.172 nan 8.150 nan 0.000 0.427 4 L N 0.153 121.417 121.223 0.069 0.000 2.330 4 L HA 0.736 5.076 4.340 -0.000 0.000 0.271 4 L C 0.334 177.242 176.870 0.063 0.000 1.013 4 L CA -0.718 54.152 54.840 0.050 0.000 0.816 4 L CB 2.086 44.155 42.059 0.017 0.000 1.287 4 L HN 0.715 nan 8.230 nan 0.000 0.435 5 T N 1.554 116.141 114.554 0.055 0.000 2.749 5 T HA 0.403 4.753 4.350 -0.000 0.000 0.287 5 T C -0.596 174.147 174.700 0.071 0.000 0.970 5 T CA -0.282 61.854 62.100 0.061 0.000 0.980 5 T CB 0.430 69.328 68.868 0.050 0.000 0.924 5 T HN 0.554 nan 8.240 nan 0.000 0.456 6 Q N 4.300 124.146 119.800 0.078 0.000 2.394 6 Q HA 0.499 4.839 4.340 -0.000 0.000 0.273 6 Q C -2.370 173.670 176.000 0.066 0.000 1.089 6 Q CA -2.240 53.619 55.803 0.094 0.000 0.812 6 Q CB 2.131 30.934 28.738 0.109 0.000 1.353 6 Q HN 0.513 nan 8.270 nan 0.000 0.438 7 P HA 0.044 nan 4.420 nan 0.000 0.271 7 P C -0.425 176.884 177.300 0.014 0.000 1.216 7 P CA 0.140 63.254 63.100 0.024 0.000 0.776 7 P CB 0.993 32.699 31.700 0.010 0.000 0.881 8 A N 2.066 124.885 122.820 -0.001 0.000 1.969 8 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 8 A C 1.307 178.876 177.584 -0.025 0.000 1.169 8 A CA 1.594 53.626 52.037 -0.008 0.000 0.635 8 A CB -0.417 18.579 19.000 -0.007 0.000 0.810 8 A HN 0.653 nan 8.150 nan 0.000 0.445 12 S N 2.359 118.004 115.700 -0.092 0.000 2.627 12 S HA 1.048 5.518 4.470 -0.000 0.000 0.283 12 S C -0.386 174.173 174.600 -0.068 0.000 1.127 12 S CA -0.127 58.022 58.200 -0.085 0.000 0.863 12 S CB 2.603 65.736 63.200 -0.111 0.000 1.121 12 S HN 2.044 nan 8.310 nan 0.000 0.479 13 G N 0.225 108.996 108.800 -0.049 0.000 2.576 13 G HA2 0.564 4.524 3.960 -0.000 0.000 0.290 13 G HA3 0.564 4.524 3.960 -0.000 0.000 0.290 13 G C -1.254 173.637 174.900 -0.016 0.000 1.442 13 G CA -0.722 44.355 45.100 -0.039 0.000 0.792 13 G HN 0.828 nan 8.290 nan 0.000 0.491 14 S N 0.929 116.621 115.700 -0.013 0.000 2.632 14 S HA 0.596 5.066 4.470 -0.000 0.000 0.271 14 S C -2.382 172.207 174.600 -0.018 0.000 1.260 14 S CA -0.778 57.420 58.200 -0.003 0.000 1.010 14 S CB 1.426 64.625 63.200 -0.002 0.000 0.965 14 S HN 0.431 nan 8.310 nan 0.000 0.534 15 P HA 0.179 nan 4.420 nan 0.000 0.264 15 P C 0.934 178.217 177.300 -0.029 0.000 1.183 15 P CA 0.995 64.072 63.100 -0.037 0.000 0.763 15 P CB 0.127 31.792 31.700 -0.058 0.000 0.807 16 G N 1.250 110.034 108.800 -0.027 0.000 2.241 16 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 16 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 16 G C 0.288 175.163 174.900 -0.041 0.000 0.998 16 G CA -0.110 44.975 45.100 -0.025 0.000 0.621 16 G HN 0.662 nan 8.290 nan 0.000 0.519 17 Q N 0.982 120.754 119.800 -0.047 0.000 2.354 17 Q HA 0.541 4.881 4.340 -0.000 0.000 0.244 17 Q C -0.355 175.594 176.000 -0.085 0.000 0.969 17 Q CA 0.252 56.020 55.803 -0.058 0.000 0.885 17 Q CB 0.534 29.241 28.738 -0.050 0.000 1.241 17 Q HN 0.230 nan 8.270 nan 0.000 0.461 18 T N 4.117 118.615 114.554 -0.093 0.000 2.799 18 T HA 0.521 4.871 4.350 -0.000 0.000 0.286 18 T C -0.221 174.405 174.700 -0.124 0.000 0.973 18 T CA -0.456 61.571 62.100 -0.122 0.000 1.035 18 T CB 0.218 69.019 68.868 -0.111 0.000 0.932 18 T HN 0.524 nan 8.240 nan 0.000 0.469 19 I N -0.339 120.135 120.570 -0.159 0.000 2.828 19 I HA 0.804 4.974 4.170 -0.000 0.000 0.302 19 I C -0.610 175.395 176.117 -0.187 0.000 1.101 19 I CA -0.803 60.404 61.300 -0.156 0.000 1.031 19 I CB 2.630 40.539 38.000 -0.153 0.000 1.231 19 I HN 0.353 nan 8.210 nan 0.000 0.427 20 T N 5.337 119.795 114.554 -0.160 0.000 2.861 20 T HA 0.649 4.999 4.350 -0.000 0.000 0.287 20 T C -0.425 174.187 174.700 -0.148 0.000 1.003 20 T CA -0.325 61.671 62.100 -0.172 0.000 0.977 20 T CB 1.593 70.380 68.868 -0.133 0.000 0.996 20 T HN 0.440 nan 8.240 nan 0.000 0.448 21 I N 2.947 123.405 120.570 -0.187 0.000 2.389 21 I HA 0.378 4.548 4.170 -0.000 0.000 0.288 21 I C 0.599 176.744 176.117 0.047 0.000 0.999 21 I CA -0.737 60.517 61.300 -0.076 0.000 1.129 21 I CB 1.715 39.664 38.000 -0.085 0.000 1.288 21 I HN 0.658 nan 8.210 nan 0.000 0.444 22 S N 4.472 120.251 115.700 0.131 0.000 2.646 22 S HA 0.564 5.034 4.470 -0.000 0.000 0.276 22 S C -0.492 174.284 174.600 0.294 0.000 1.222 22 S CA -0.682 57.633 58.200 0.191 0.000 1.014 22 S CB 1.894 65.153 63.200 0.098 0.000 0.991 22 S HN 0.762 nan 8.310 nan 0.000 0.533 23 c N 3.443 122.205 118.600 0.271 0.000 2.781 23 c HA 0.509 5.079 4.570 -0.000 0.000 0.348 23 c C -1.323 172.830 174.090 0.105 0.000 1.051 23 c CA -0.763 55.668 56.329 0.170 0.000 1.347 23 c CB -0.779 41.782 42.510 0.085 0.000 1.846 23 c HN 0.911 nan 8.230 nan 0.000 0.473 24 N N 3.380 122.125 118.700 0.076 0.000 2.419 24 N HA 0.587 5.327 4.740 -0.000 0.000 0.264 24 N C 0.360 175.896 175.510 0.044 0.000 1.031 24 N CA 0.249 53.333 53.050 0.058 0.000 0.951 24 N CB 2.073 40.590 38.487 0.050 0.000 1.101 24 N HN 0.931 nan 8.380 nan 0.000 0.488 25 G N -0.387 108.438 108.800 0.041 0.000 3.257 25 G HA2 0.407 4.367 3.960 -0.000 0.000 0.205 25 G HA3 0.407 4.367 3.960 -0.000 0.000 0.205 25 G C 0.385 175.305 174.900 0.034 0.000 1.234 25 G CA -0.180 44.941 45.100 0.036 0.000 0.918 25 G HN 0.436 nan 8.290 nan 0.000 0.602 26 T N -3.938 110.637 114.554 0.035 0.000 3.041 26 T HA 0.275 4.625 4.350 -0.000 0.000 0.276 26 T C 1.591 176.305 174.700 0.023 0.000 0.948 26 T CA 1.302 63.418 62.100 0.027 0.000 0.885 26 T CB 0.370 69.253 68.868 0.024 0.000 1.175 26 T HN 1.239 nan 8.240 nan 0.000 0.529 27 V N 1.190 121.173 119.914 0.115 0.000 0.514 27 V HA -0.368 3.752 4.120 -0.000 0.000 0.092 27 V C 2.451 178.592 176.094 0.077 0.000 2.257 27 V CA 2.283 64.637 62.300 0.091 0.000 3.579 27 V CB -1.990 29.868 31.823 0.059 0.000 0.869 27 V HN 0.704 nan 8.190 nan 0.000 0.908 28 G N -1.042 107.783 108.800 0.042 0.000 2.572 28 G HA2 0.214 4.174 3.960 -0.000 0.000 0.216 28 G HA3 0.214 4.174 3.960 -0.000 0.000 0.216 28 G C 1.177 176.038 174.900 -0.065 0.000 1.133 28 G CA 1.071 46.171 45.100 -0.000 0.000 0.791 28 G HN 1.018 nan 8.290 nan 0.000 0.538 29 G N -0.528 108.209 108.800 -0.106 0.000 2.539 29 G HA2 0.364 4.324 3.960 -0.000 0.000 0.215 29 G HA3 0.364 4.324 3.960 -0.000 0.000 0.215 29 G C 0.121 174.566 174.900 -0.759 0.000 1.141 29 G CA -0.053 44.785 45.100 -0.436 0.000 0.806 29 G HN 0.284 nan 8.290 nan 0.000 0.533 30 F N -0.967 118.992 119.950 0.015 0.000 2.629 30 F HA 0.431 4.958 4.527 -0.000 0.000 0.316 30 F C -0.905 174.915 175.800 0.032 0.000 1.081 30 F CA -1.290 56.723 58.000 0.022 0.000 0.954 30 F CB 1.681 40.692 39.000 0.019 0.000 1.337 30 F HN -0.287 nan 8.300 nan 0.000 0.474 31 D N 0.475 121.016 120.400 0.234 0.000 3.168 31 D HA 0.238 4.878 4.640 -0.000 0.000 0.255 31 D C -0.315 176.092 176.300 0.178 0.000 1.314 31 D CA 0.284 54.386 54.000 0.169 0.000 0.900 31 D CB 0.216 41.096 40.800 0.133 0.000 1.072 31 D HN 0.311 nan 8.370 nan 0.000 0.487 32 S N -0.093 115.715 115.700 0.181 0.000 2.558 32 S HA 0.198 4.668 4.470 -0.000 0.000 0.238 32 S C 0.017 174.664 174.600 0.079 0.000 1.183 32 S CA -0.485 57.787 58.200 0.120 0.000 1.185 32 S CB 0.865 64.092 63.200 0.045 0.000 1.003 32 S HN -0.014 nan 8.310 nan 0.000 0.478 33 V N 3.194 123.167 119.914 0.098 0.000 2.407 33 V HA 0.584 4.704 4.120 -0.000 0.000 0.278 33 V C 0.282 176.415 176.094 0.065 0.000 1.037 33 V CA -0.438 61.885 62.300 0.039 0.000 0.900 33 V CB 1.290 33.155 31.823 0.070 0.000 0.983 33 V HN 0.624 nan 8.190 nan 0.000 0.459 34 S N 3.364 119.039 115.700 -0.042 0.000 2.536 34 S HA 0.793 5.263 4.470 -0.000 0.000 0.298 34 S C -1.494 172.942 174.600 -0.275 0.000 1.083 34 S CA -0.844 57.330 58.200 -0.044 0.000 0.995 34 S CB 1.531 64.728 63.200 -0.006 0.000 1.058 34 S HN 0.523 nan 8.310 nan 0.000 0.488 35 W N 0.729 121.868 121.300 -0.269 0.000 2.666 35 W HA 0.655 5.315 4.660 0.000 0.000 0.334 35 W C -1.391 174.854 176.519 -0.458 0.000 1.051 35 W CA -0.623 56.639 57.345 -0.137 0.000 1.224 35 W CB 1.193 30.687 29.460 0.057 0.000 1.405 35 W HN 0.658 nan 8.180 nan 0.000 0.513 36 Y N 1.322 121.890 120.300 0.446 0.000 2.425 36 Y HA 0.350 4.900 4.550 0.000 0.000 0.344 36 Y C 0.009 176.027 175.900 0.198 0.000 0.969 36 Y CA -1.336 56.944 58.100 0.300 0.000 1.052 36 Y CB 1.996 40.638 38.460 0.304 0.000 1.215 36 Y HN 0.297 nan 8.280 nan 0.000 0.451 37 Q N 3.216 123.064 119.800 0.080 0.000 2.293 37 Q HA 0.366 4.706 4.340 -0.000 0.000 0.261 37 Q C -1.402 174.543 176.000 -0.091 0.000 0.960 37 Q CA -0.855 54.748 55.803 -0.333 0.000 0.882 37 Q CB 1.803 30.270 28.738 -0.451 0.000 1.275 37 Q HN 0.833 nan 8.270 nan 0.000 0.445 38 Q N 2.519 122.263 119.800 -0.093 0.000 2.347 38 Q HA 0.366 4.706 4.340 -0.000 0.000 0.265 38 Q C -1.468 174.536 176.000 0.007 0.000 1.024 38 Q CA -0.345 55.480 55.803 0.036 0.000 0.731 38 Q CB 1.696 30.547 28.738 0.188 0.000 1.245 38 Q HN 0.645 nan 8.270 nan 0.000 0.472 39 S N 4.596 120.303 115.700 0.011 0.000 2.586 39 S HA 0.457 4.927 4.470 -0.000 0.000 0.274 39 S C -2.391 172.238 174.600 0.048 0.000 1.281 39 S CA -1.016 57.204 58.200 0.034 0.000 1.035 39 S CB 0.910 64.133 63.200 0.038 0.000 0.962 39 S HN 0.575 nan 8.310 nan 0.000 0.512 40 P HA 0.133 nan 4.420 nan 0.000 0.263 40 P C 0.778 178.106 177.300 0.048 0.000 1.195 40 P CA 0.651 63.788 63.100 0.062 0.000 0.762 40 P CB 0.016 31.762 31.700 0.077 0.000 0.799 41 G N 0.803 109.626 108.800 0.039 0.000 2.162 41 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.260 41 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.260 41 G C 0.312 175.224 174.900 0.020 0.000 0.976 41 G CA 0.594 45.711 45.100 0.027 0.000 0.655 41 G HN 0.931 nan 8.290 nan 0.000 0.533 42 K N -0.552 119.861 120.400 0.022 0.000 2.208 42 K HA 1.018 5.338 4.320 -0.000 0.000 0.247 42 K C 0.418 177.023 176.600 0.008 0.000 0.953 42 K CA 0.418 56.715 56.287 0.016 0.000 0.837 42 K CB 1.358 33.870 32.500 0.021 0.000 1.131 42 K HN 1.881 nan 8.250 nan 0.000 0.431 43 A N 2.416 125.237 122.820 0.001 0.000 2.445 43 A HA 0.562 4.882 4.320 -0.000 0.000 0.242 43 A C -2.017 175.570 177.584 0.005 0.000 1.075 43 A CA -0.820 51.211 52.037 -0.009 0.000 0.777 43 A CB -0.611 18.384 19.000 -0.009 0.000 1.013 43 A HN 0.647 nan 8.150 nan 0.000 0.493 44 P HA 0.367 nan 4.420 nan 0.000 0.272 44 P C -0.863 176.498 177.300 0.102 0.000 1.230 44 P CA -0.149 62.983 63.100 0.053 0.000 0.788 44 P CB 0.464 32.170 31.700 0.009 0.000 0.949 45 K N -0.508 119.987 120.400 0.159 0.000 2.468 45 K HA 0.529 4.849 4.320 -0.000 0.000 0.252 45 K C -1.026 175.692 176.600 0.197 0.000 0.932 45 K CA -1.086 55.292 56.287 0.151 0.000 0.794 45 K CB 1.344 33.875 32.500 0.052 0.000 1.241 45 K HN 0.124 nan 8.250 nan 0.000 0.428 46 V N 2.066 122.091 119.914 0.186 0.000 2.585 46 V HA 0.053 4.173 4.120 -0.000 0.000 0.296 46 V C 0.777 176.859 176.094 -0.019 0.000 1.035 46 V CA -0.456 61.845 62.300 0.002 0.000 1.084 46 V CB 0.253 32.100 31.823 0.041 0.000 0.953 46 V HN 0.901 nan 8.190 nan 0.000 0.483 47 M N 3.913 123.479 119.600 -0.057 0.000 2.800 47 M HA 0.361 4.841 4.480 -0.000 0.000 0.257 47 M C 0.184 176.505 176.300 0.035 0.000 1.309 47 M CA 0.848 56.108 55.300 -0.067 0.000 1.202 47 M CB 0.459 33.000 32.600 -0.098 0.000 1.273 47 M HN 0.542 nan 8.290 nan 0.000 0.528 48 V N 0.830 120.809 119.914 0.108 0.000 2.971 48 V HA 0.573 4.693 4.120 -0.000 0.000 0.309 48 V C -1.272 174.958 176.094 0.226 0.000 1.130 48 V CA -0.971 61.415 62.300 0.144 0.000 0.964 48 V CB 2.795 34.712 31.823 0.157 0.000 1.029 48 V HN 0.326 nan 8.190 nan 0.000 0.427 49 F N -0.043 119.977 119.950 0.116 0.000 2.626 49 F HA 0.752 5.278 4.527 -0.000 0.000 0.311 49 F C -0.133 175.773 175.800 0.176 0.000 1.088 49 F CA -1.079 56.981 58.000 0.100 0.000 0.949 49 F CB 1.483 40.515 39.000 0.054 0.000 1.322 49 F HN 0.482 nan 8.300 nan 0.000 0.461 50 D N 1.926 122.497 120.400 0.285 0.000 2.686 50 D HA -0.152 4.488 4.640 -0.000 0.000 0.235 50 D C 0.981 177.395 176.300 0.190 0.000 1.160 50 D CA 1.237 55.369 54.000 0.219 0.000 0.645 50 D CB -0.916 40.007 40.800 0.205 0.000 1.039 50 D HN 0.916 nan 8.370 nan 0.000 0.423 51 V N -1.859 118.148 119.914 0.155 0.000 0.582 51 V HA -0.456 3.664 4.120 -0.000 0.000 0.092 51 V C 1.801 177.930 176.094 0.057 0.000 1.874 51 V CA 2.921 65.302 62.300 0.135 0.000 3.418 51 V CB -1.594 30.294 31.823 0.108 0.000 0.707 51 V HN 0.646 nan 8.190 nan 0.000 0.732 52 S N -0.843 114.804 115.700 -0.088 0.000 2.603 52 S HA 0.335 4.805 4.470 -0.000 0.000 0.232 52 S C 0.050 174.377 174.600 -0.455 0.000 1.016 52 S CA 0.113 58.164 58.200 -0.249 0.000 0.976 52 S CB 0.065 63.098 63.200 -0.277 0.000 0.921 52 S HN 0.845 nan 8.310 nan 0.000 0.516 53 H N 1.789 120.625 119.070 -0.390 0.000 2.502 53 H HA 0.579 5.135 4.556 -0.000 0.000 0.327 53 H C 0.116 175.108 175.328 -0.559 0.000 1.099 53 H CA -0.343 55.336 56.048 -0.615 0.000 1.323 53 H CB 0.686 29.775 29.762 -1.121 0.000 1.450 53 H HN 0.104 nan 8.280 nan 0.000 0.502 54 R N 3.360 123.781 120.500 -0.132 0.000 2.346 54 R HA 0.303 4.643 4.340 -0.000 0.000 0.311 54 R C -2.339 174.113 176.300 0.252 0.000 0.983 54 R CA -1.876 54.256 56.100 0.054 0.000 0.880 54 R CB 0.993 31.325 30.300 0.054 0.000 1.100 54 R HN 0.516 nan 8.270 nan 0.000 0.453 55 P HA 0.070 nan 4.420 nan 0.000 0.273 55 P C -0.578 176.821 177.300 0.166 0.000 1.250 55 P CA -0.393 62.895 63.100 0.314 0.000 0.793 55 P CB 0.599 32.419 31.700 0.200 0.000 1.011 56 S N -0.152 115.619 115.700 0.118 0.000 2.549 56 S HA 0.384 4.854 4.470 -0.000 0.000 0.283 56 S C 1.367 176.002 174.600 0.058 0.000 1.320 56 S CA 1.057 59.304 58.200 0.079 0.000 1.058 56 S CB -0.478 62.759 63.200 0.060 0.000 0.882 56 S HN 0.882 nan 8.310 nan 0.000 0.498 57 G N 2.754 111.584 108.800 0.050 0.000 2.217 57 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.246 57 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.246 57 G C -0.017 174.905 174.900 0.036 0.000 0.990 57 G CA -0.293 44.830 45.100 0.038 0.000 0.627 57 G HN 0.595 nan 8.290 nan 0.000 0.522 58 I N 2.254 122.850 120.570 0.045 0.000 2.371 58 I HA 0.490 4.660 4.170 -0.000 0.000 0.290 58 I C 1.189 177.358 176.117 0.088 0.000 1.028 58 I CA 0.004 61.325 61.300 0.035 0.000 1.345 58 I CB 1.649 39.648 38.000 -0.002 0.000 1.407 58 I HN 0.164 nan 8.210 nan 0.000 0.501 59 S N 4.161 119.947 115.700 0.143 0.000 2.558 59 S HA -0.053 4.417 4.470 -0.000 0.000 0.291 59 S C 1.214 175.931 174.600 0.195 0.000 1.306 59 S CA -0.193 58.119 58.200 0.186 0.000 1.056 59 S CB 0.113 63.470 63.200 0.261 0.000 0.836 59 S HN 0.687 nan 8.310 nan 0.000 0.504 60 N N 3.538 122.297 118.700 0.099 0.000 2.520 60 N HA -0.012 4.728 4.740 -0.000 0.000 0.185 60 N C 1.418 176.937 175.510 0.015 0.000 1.068 60 N CA 0.624 53.704 53.050 0.050 0.000 0.911 60 N CB -0.073 38.425 38.487 0.018 0.000 0.961 60 N HN 0.541 nan 8.380 nan 0.000 0.446 61 R N -0.275 120.224 120.500 -0.002 0.000 2.189 61 R HA 0.058 4.398 4.340 -0.000 0.000 0.218 61 R C -0.323 175.784 176.300 -0.322 0.000 1.074 61 R CA 0.472 56.469 56.100 -0.172 0.000 0.991 61 R CB -0.105 30.047 30.300 -0.247 0.000 0.883 61 R HN 0.194 nan 8.270 nan 0.000 0.457 62 F N 1.087 120.999 119.950 -0.064 0.000 2.405 62 F HA 0.184 4.711 4.527 -0.000 0.000 0.355 62 F C 0.366 176.095 175.800 -0.118 0.000 1.121 62 F CA -0.526 57.417 58.000 -0.095 0.000 1.112 62 F CB 1.423 40.397 39.000 -0.044 0.000 1.126 62 F HN -0.144 nan 8.300 nan 0.000 0.481 63 S N 1.439 117.111 115.700 -0.047 0.000 2.541 63 S HA 0.899 5.369 4.470 -0.000 0.000 0.280 63 S C -0.490 174.010 174.600 -0.166 0.000 1.112 63 S CA -0.980 57.163 58.200 -0.094 0.000 0.925 63 S CB 1.764 64.899 63.200 -0.108 0.000 1.067 63 S HN 0.819 nan 8.310 nan 0.000 0.479 64 G N 0.049 108.763 108.800 -0.142 0.000 2.420 64 G HA2 0.683 4.643 3.960 -0.000 0.000 0.331 64 G HA3 0.683 4.643 3.960 -0.000 0.000 0.331 64 G C -0.967 173.891 174.900 -0.071 0.000 1.168 64 G CA -0.730 44.291 45.100 -0.132 0.000 0.936 64 G HN 0.910 nan 8.290 nan 0.000 0.479 65 S N -0.096 115.592 115.700 -0.020 0.000 2.579 65 S HA 0.764 5.234 4.470 -0.000 0.000 0.272 65 S C -1.228 173.414 174.600 0.070 0.000 1.141 65 S CA -0.812 57.389 58.200 0.002 0.000 0.843 65 S CB 2.055 65.237 63.200 -0.031 0.000 1.122 65 S HN 0.689 nan 8.310 nan 0.000 0.468 66 K N 1.086 121.520 120.400 0.056 0.000 2.523 66 K HA 0.597 4.917 4.320 -0.000 0.000 0.257 66 K C -1.903 174.723 176.600 0.043 0.000 0.932 66 K CA -0.499 55.832 56.287 0.073 0.000 0.812 66 K CB 1.700 34.251 32.500 0.084 0.000 1.326 66 K HN 0.724 nan 8.250 nan 0.000 0.433 67 S N 1.868 117.594 115.700 0.043 0.000 2.737 67 S HA 0.602 5.072 4.470 -0.000 0.000 0.269 67 S C 0.407 175.023 174.600 0.028 0.000 1.150 67 S CA -0.104 58.112 58.200 0.027 0.000 1.077 67 S CB 1.171 64.382 63.200 0.018 0.000 1.075 67 S HN 1.124 nan 8.310 nan 0.000 0.476 68 G N 4.249 113.061 108.800 0.020 0.000 2.602 68 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.310 68 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.310 68 G C 0.404 175.318 174.900 0.024 0.000 1.183 68 G CA 0.562 45.671 45.100 0.016 0.000 0.979 68 G HN 0.719 nan 8.290 nan 0.000 0.545 69 N N 1.748 120.464 118.700 0.026 0.000 2.322 69 N HA 0.252 4.992 4.740 -0.000 0.000 0.194 69 N C 0.067 175.606 175.510 0.048 0.000 1.126 69 N CA 1.021 54.091 53.050 0.033 0.000 0.845 69 N CB 0.506 39.008 38.487 0.025 0.000 0.976 69 N HN 0.516 nan 8.380 nan 0.000 0.475 70 T N 0.282 114.870 114.554 0.056 0.000 2.807 70 T HA 0.699 5.049 4.350 -0.000 0.000 0.279 70 T C -0.317 174.448 174.700 0.108 0.000 0.993 70 T CA -0.695 61.452 62.100 0.078 0.000 0.970 70 T CB 2.122 71.028 68.868 0.064 0.000 0.950 70 T HN 0.074 nan 8.240 nan 0.000 0.441 71 A N 2.499 125.420 122.820 0.168 0.000 2.340 71 A HA 0.864 5.184 4.320 -0.000 0.000 0.331 71 A C -0.224 177.584 177.584 0.373 0.000 1.140 71 A CA -0.683 51.516 52.037 0.270 0.000 0.801 71 A CB 1.143 20.333 19.000 0.316 0.000 1.234 71 A HN 0.698 nan 8.150 nan 0.000 0.469 72 S N 0.147 116.014 115.700 0.278 0.000 2.536 72 S HA 0.609 5.079 4.470 -0.000 0.000 0.287 72 S C -1.268 173.139 174.600 -0.320 0.000 1.101 72 S CA -0.404 57.827 58.200 0.051 0.000 0.950 72 S CB 1.475 64.662 63.200 -0.022 0.000 1.056 72 S HN 0.841 nan 8.310 nan 0.000 0.481 73 L N 2.897 123.638 121.223 -0.804 0.000 2.325 73 L HA 0.664 5.004 4.340 -0.000 0.000 0.281 73 L C -0.686 175.848 176.870 -0.560 0.000 1.004 73 L CA 0.281 54.499 54.840 -1.036 0.000 0.823 73 L CB 1.489 42.441 42.059 -1.846 0.000 1.236 73 L HN 0.623 nan 8.230 nan 0.000 0.415 74 T N 6.378 120.697 114.554 -0.392 0.000 2.797 74 T HA 0.612 4.962 4.350 -0.000 0.000 0.279 74 T C -0.226 174.269 174.700 -0.343 0.000 0.991 74 T CA -0.092 61.825 62.100 -0.305 0.000 0.979 74 T CB 0.915 69.650 68.868 -0.221 0.000 0.943 74 T HN 0.422 nan 8.240 nan 0.000 0.444 75 I N 3.289 123.629 120.570 -0.383 0.000 2.382 75 I HA 0.330 4.500 4.170 -0.000 0.000 0.285 75 I C 0.571 176.470 176.117 -0.364 0.000 1.007 75 I CA -0.684 60.299 61.300 -0.528 0.000 1.142 75 I CB 1.374 39.008 38.000 -0.612 0.000 1.289 75 I HN 0.624 nan 8.210 nan 0.000 0.453 76 S N 3.683 119.183 115.700 -0.333 0.000 2.617 76 S HA 0.667 5.137 4.470 -0.000 0.000 0.283 76 S C 0.847 175.336 174.600 -0.185 0.000 1.189 76 S CA -0.071 58.002 58.200 -0.211 0.000 1.036 76 S CB 1.638 64.740 63.200 -0.162 0.000 1.014 76 S HN 1.143 nan 8.310 nan 0.000 0.522 77 G N 1.515 110.245 108.800 -0.117 0.000 2.371 77 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.299 77 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.299 77 G C -0.048 174.821 174.900 -0.052 0.000 1.014 77 G CA 0.002 45.061 45.100 -0.068 0.000 1.097 77 G HN 0.920 nan 8.290 nan 0.000 0.512 78 L N 0.913 122.092 121.223 -0.073 0.000 2.678 78 L HA -0.014 4.326 4.340 -0.000 0.000 0.285 78 L C 0.991 177.881 176.870 0.034 0.000 1.233 78 L CA 0.681 55.492 54.840 -0.049 0.000 0.920 78 L CB 0.309 42.332 42.059 -0.059 0.000 1.176 78 L HN 0.526 nan 8.230 nan 0.000 0.495 79 H N 4.473 123.534 119.070 -0.014 0.000 2.622 79 H HA 0.188 4.744 4.556 -0.000 0.000 0.363 79 H C 0.722 176.086 175.328 0.062 0.000 1.151 79 H CA -0.733 55.332 56.048 0.028 0.000 1.184 79 H CB 1.764 31.552 29.762 0.044 0.000 1.643 79 H HN 0.585 nan 8.280 nan 0.000 0.531 80 I N 1.480 121.927 120.570 -0.204 0.000 2.530 80 I HA -0.209 3.961 4.170 -0.000 0.000 0.257 80 I C 1.919 178.151 176.117 0.192 0.000 1.179 80 I CA 1.430 62.736 61.300 0.010 0.000 1.440 80 I CB -0.671 37.301 38.000 -0.047 0.000 1.087 80 I HN 0.636 nan 8.210 nan 0.000 0.440 81 E N 0.689 121.140 120.200 0.419 0.000 2.511 81 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 81 E C 0.584 177.356 176.600 0.287 0.000 1.066 81 E CA 0.674 57.266 56.400 0.320 0.000 0.871 81 E CB -0.362 29.506 29.700 0.280 0.000 0.863 81 E HN 0.515 nan 8.360 nan 0.000 0.520 82 D N 1.400 121.994 120.400 0.324 0.000 2.348 82 D HA 0.009 4.649 4.640 -0.000 0.000 0.211 82 D C 0.009 176.544 176.300 0.392 0.000 0.998 82 D CA 0.214 54.456 54.000 0.404 0.000 0.873 82 D CB 0.058 41.065 40.800 0.344 0.000 0.925 82 D HN 0.277 nan 8.370 nan 0.000 0.524 83 E N 0.749 121.108 120.200 0.264 0.000 2.465 83 E HA 0.339 4.689 4.350 -0.000 0.000 0.260 83 E C 0.625 177.351 176.600 0.210 0.000 0.980 83 E CA 0.364 56.898 56.400 0.224 0.000 0.927 83 E CB 0.761 30.560 29.700 0.165 0.000 0.934 83 E HN 0.212 nan 8.360 nan 0.000 0.459 84 G N 3.170 112.098 108.800 0.213 0.000 2.345 84 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.285 84 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.285 84 G C -1.690 173.275 174.900 0.108 0.000 1.297 84 G CA -0.914 44.248 45.100 0.104 0.000 0.875 84 G HN 0.420 nan 8.290 nan 0.000 0.506 85 D N 0.198 120.585 120.400 -0.022 0.000 2.193 85 D HA 0.559 5.199 4.640 -0.000 0.000 0.244 85 D C -1.037 175.102 176.300 -0.269 0.000 1.064 85 D CA 0.287 54.224 54.000 -0.104 0.000 0.845 85 D CB 1.406 42.133 40.800 -0.121 0.000 1.148 85 D HN 0.285 nan 8.370 nan 0.000 0.464 86 Y N 1.202 121.365 120.300 -0.228 0.000 2.335 86 Y HA 0.404 4.954 4.550 -0.000 0.000 0.338 86 Y C -0.363 175.455 175.900 -0.136 0.000 0.977 86 Y CA -0.852 57.251 58.100 0.006 0.000 1.114 86 Y CB 1.081 39.653 38.460 0.187 0.000 1.182 86 Y HN 0.178 nan 8.280 nan 0.000 0.463 87 F N 2.666 122.878 119.950 0.437 0.000 2.493 87 F HA 0.488 5.015 4.527 0.000 0.000 0.329 87 F C -0.018 175.910 175.800 0.212 0.000 1.126 87 F CA -1.265 56.936 58.000 0.334 0.000 0.937 87 F CB 0.976 40.177 39.000 0.335 0.000 1.146 87 F HN 0.478 nan 8.300 nan 0.000 0.442 88 c N 0.807 119.350 118.600 -0.096 0.000 2.405 88 c HA 0.856 5.426 4.570 -0.000 0.000 0.365 88 c C 0.243 174.220 174.090 -0.188 0.000 1.233 88 c CA -0.723 55.182 56.329 -0.707 0.000 2.230 88 c CB 0.724 42.384 42.510 -1.417 0.000 2.443 88 c HN 0.854 nan 8.230 nan 0.000 0.556 89 S N 1.216 116.761 115.700 -0.259 0.000 2.569 89 S HA 0.806 5.276 4.470 -0.000 0.000 0.280 89 S C -0.854 173.588 174.600 -0.263 0.000 1.111 89 S CA -0.156 57.822 58.200 -0.371 0.000 0.887 89 S CB 1.852 64.674 63.200 -0.629 0.000 1.095 89 S HN 1.307 nan 8.310 nan 0.000 0.476 90 S N 2.037 117.592 115.700 -0.242 0.000 2.564 90 S HA 0.673 5.142 4.470 -0.000 0.000 0.274 90 S C -1.388 173.124 174.600 -0.148 0.000 1.124 90 S CA -0.651 57.469 58.200 -0.132 0.000 0.869 90 S CB 1.256 64.425 63.200 -0.052 0.000 1.105 90 S HN 0.826 nan 8.310 nan 0.000 0.472 91 L N 3.083 124.213 121.223 -0.154 0.000 2.395 91 L HA 0.602 4.942 4.340 -0.000 0.000 0.269 91 L C 0.137 176.854 176.870 -0.254 0.000 1.133 91 L CA 0.700 55.378 54.840 -0.270 0.000 0.812 91 L CB 1.207 42.998 42.059 -0.446 0.000 1.125 91 L HN 0.695 nan 8.230 nan 0.000 0.452 92 T N 2.134 116.564 114.554 -0.207 0.000 2.945 92 T HA 0.231 4.581 4.350 -0.000 0.000 0.286 92 T C 0.492 175.156 174.700 -0.059 0.000 1.025 92 T CA 0.109 62.180 62.100 -0.048 0.000 1.039 92 T CB 1.211 70.071 68.868 -0.014 0.000 1.068 92 T HN 0.749 nan 8.240 nan 0.000 0.497 93 D N 0.759 121.283 120.400 0.206 0.000 2.378 93 D HA -0.081 4.559 4.640 -0.000 0.000 0.222 93 D C 1.407 177.754 176.300 0.079 0.000 0.980 93 D CA 0.863 55.037 54.000 0.289 0.000 0.907 93 D CB 0.260 41.211 40.800 0.251 0.000 0.899 93 D HN 0.326 nan 8.370 nan 0.000 0.527 94 R N -1.054 119.426 120.500 -0.033 0.000 2.064 94 R HA 0.204 4.544 4.340 -0.000 0.000 0.210 94 R C 0.083 176.390 176.300 0.012 0.000 1.221 94 R CA 0.364 56.407 56.100 -0.096 0.000 1.055 94 R CB 0.202 30.288 30.300 -0.357 0.000 0.946 94 R HN 0.192 nan 8.270 nan 0.000 0.459 95 H N -2.205 116.812 119.070 -0.089 0.000 2.919 95 H HA 0.162 4.718 4.556 -0.000 0.000 0.224 95 H C -1.325 173.936 175.328 -0.112 0.000 1.317 95 H CA -0.772 55.231 56.048 -0.074 0.000 1.251 95 H CB 0.196 29.932 29.762 -0.043 0.000 1.787 95 H HN -0.070 nan 8.280 nan 0.000 0.389 96 R N 0.986 121.487 120.500 0.002 0.000 2.599 96 R HA 0.624 4.964 4.340 -0.000 0.000 0.295 96 R C -0.831 175.415 176.300 -0.090 0.000 0.963 96 R CA -0.861 55.169 56.100 -0.116 0.000 0.883 96 R CB 1.846 32.033 30.300 -0.189 0.000 1.171 96 R HN 0.408 nan 8.270 nan 0.000 0.450 97 I N 3.168 123.639 120.570 -0.164 0.000 2.498 97 I HA 0.436 4.606 4.170 -0.000 0.000 0.290 97 I C -0.519 175.499 176.117 -0.164 0.000 1.032 97 I CA -1.515 59.746 61.300 -0.065 0.000 1.073 97 I CB 1.342 39.336 38.000 -0.009 0.000 1.251 97 I HN 0.434 nan 8.210 nan 0.000 0.426 98 F N 2.769 122.715 119.950 -0.006 0.000 2.483 98 F HA 0.723 5.250 4.527 -0.000 0.000 0.329 98 F C 1.111 176.939 175.800 0.047 0.000 1.064 98 F CA -0.341 57.665 58.000 0.010 0.000 0.986 98 F CB 1.752 40.734 39.000 -0.031 0.000 1.218 98 F HN 0.488 nan 8.300 nan 0.000 0.484 99 G N -0.010 108.970 108.800 0.299 0.000 2.580 99 G HA2 0.391 4.351 3.960 -0.000 0.000 0.278 99 G HA3 0.391 4.351 3.960 -0.000 0.000 0.278 99 G C 0.931 176.012 174.900 0.300 0.000 1.212 99 G CA -0.268 44.957 45.100 0.208 0.000 0.939 99 G HN 0.901 nan 8.290 nan 0.000 0.513 100 G N -1.339 107.585 108.800 0.207 0.000 2.471 100 G HA2 0.439 4.399 3.960 -0.000 0.000 0.219 100 G HA3 0.439 4.399 3.960 -0.000 0.000 0.219 100 G C 0.991 176.030 174.900 0.232 0.000 1.125 100 G CA 1.043 46.268 45.100 0.209 0.000 0.775 100 G HN 2.013 nan 8.290 nan 0.000 0.548 101 G N -2.194 106.657 108.800 0.085 0.000 2.697 101 G HA2 0.224 4.184 3.960 -0.000 0.000 0.686 101 G HA3 0.224 4.184 3.960 -0.000 0.000 0.686 101 G C -0.666 174.128 174.900 -0.177 0.000 1.179 101 G CA -0.372 44.496 45.100 -0.387 0.000 0.765 101 G HN 0.615 nan 8.290 nan 0.000 0.649 102 T N 1.594 116.041 114.554 -0.178 0.000 2.841 102 T HA 0.524 4.874 4.350 -0.000 0.000 0.285 102 T C 0.189 174.886 174.700 -0.006 0.000 0.991 102 T CA -0.625 61.459 62.100 -0.027 0.000 0.966 102 T CB 1.711 70.615 68.868 0.061 0.000 0.962 102 T HN 0.732 nan 8.240 nan 0.000 0.438 103 K N 3.030 123.423 120.400 -0.011 0.000 2.312 103 K HA 0.468 4.788 4.320 -0.000 0.000 0.287 103 K C -0.777 175.842 176.600 0.032 0.000 1.062 103 K CA -0.419 55.877 56.287 0.015 0.000 0.934 103 K CB 0.459 32.945 32.500 -0.024 0.000 1.027 103 K HN 0.318 nan 8.250 nan 0.000 0.478 104 V N 5.093 125.073 119.914 0.110 0.000 2.350 104 V HA 0.208 4.328 4.120 -0.000 0.000 0.276 104 V C 0.094 176.224 176.094 0.061 0.000 1.028 104 V CA -0.408 61.936 62.300 0.072 0.000 0.860 104 V CB 1.329 33.206 31.823 0.090 0.000 0.990 104 V HN 0.973 nan 8.190 nan 0.000 0.453 105 T N 5.494 120.042 114.554 -0.009 0.000 2.780 105 T HA 0.723 5.073 4.350 -0.000 0.000 0.263 105 T C -0.613 174.090 174.700 0.005 0.000 0.993 105 T CA -0.623 61.466 62.100 -0.017 0.000 1.010 105 T CB 1.039 69.818 68.868 -0.147 0.000 1.642 105 T HN 0.335 nan 8.240 nan 0.000 0.587 106 L N 0.667 121.956 121.223 0.110 0.000 2.446 106 L HA 0.592 4.932 4.340 -0.000 0.000 0.268 106 L C 0.773 177.752 176.870 0.182 0.000 0.975 106 L CA -0.720 54.252 54.840 0.220 0.000 0.848 106 L CB 1.726 43.886 42.059 0.168 0.000 1.225 106 L HN 0.901 nan 8.230 nan 0.000 0.410 107 G N 2.229 111.163 108.800 0.223 0.000 3.192 107 G HA2 0.256 4.216 3.960 -0.000 0.000 0.239 107 G HA3 0.256 4.216 3.960 -0.000 0.000 0.239 107 G C 0.047 174.924 174.900 -0.038 0.000 1.084 107 G CA 0.185 45.324 45.100 0.065 0.000 0.784 107 G HN 0.600 nan 8.290 nan 0.000 0.540 108 Q N -0.485 119.273 119.800 -0.070 0.000 2.687 108 Q HA 0.483 4.823 4.340 -0.000 0.000 0.295 108 Q C -3.212 172.778 176.000 -0.016 0.000 0.920 108 Q CA -1.823 53.889 55.803 -0.151 0.000 0.766 108 Q CB 1.358 29.877 28.738 -0.366 0.000 1.467 108 Q HN -0.054 nan 8.270 nan 0.000 0.415 109 P HA 0.106 nan 4.420 nan 0.000 0.271 109 P C -0.972 176.456 177.300 0.212 0.000 1.218 109 P CA -0.078 63.081 63.100 0.098 0.000 0.780 109 P CB 0.706 32.437 31.700 0.052 0.000 0.901 110 K N 1.091 121.652 120.400 0.270 0.000 2.382 110 K HA 0.469 4.789 4.320 -0.000 0.000 0.275 110 K C 0.084 176.843 176.600 0.264 0.000 1.009 110 K CA -0.051 56.438 56.287 0.338 0.000 0.970 110 K CB 0.418 33.045 32.500 0.211 0.000 0.934 110 K HN 0.565 nan 8.250 nan 0.000 0.479 111 A N 1.496 124.506 122.820 0.316 0.000 2.398 111 A HA 0.610 4.930 4.320 -0.000 0.000 0.301 111 A C -0.777 176.928 177.584 0.201 0.000 1.041 111 A CA -0.787 51.378 52.037 0.213 0.000 0.711 111 A CB 1.485 20.581 19.000 0.160 0.000 1.240 111 A HN 0.729 nan 8.150 nan 0.000 0.420 112 A N 3.472 126.376 122.820 0.141 0.000 2.386 112 A HA 0.713 5.033 4.320 -0.000 0.000 0.248 112 A C -2.226 175.338 177.584 -0.033 0.000 1.082 112 A CA -1.184 50.891 52.037 0.062 0.000 0.789 112 A CB -0.371 18.682 19.000 0.088 0.000 1.025 112 A HN 0.608 nan 8.150 nan 0.000 0.490 113 P HA 0.219 nan 4.420 nan 0.000 0.274 113 P C -0.624 176.667 177.300 -0.016 0.000 1.231 113 P CA -0.213 62.862 63.100 -0.040 0.000 0.790 113 P CB 0.916 32.471 31.700 -0.241 0.000 0.951 114 S N 0.706 116.423 115.700 0.029 0.000 2.438 114 S HA 0.339 4.809 4.470 -0.000 0.000 0.293 114 S C 0.005 174.598 174.600 -0.011 0.000 1.141 114 S CA -0.559 57.644 58.200 0.006 0.000 1.080 114 S CB 0.406 63.620 63.200 0.023 0.000 0.978 114 S HN 0.180 nan 8.310 nan 0.000 0.479 115 V N 4.113 123.996 119.914 -0.051 0.000 2.384 115 V HA 0.471 4.591 4.120 -0.000 0.000 0.287 115 V C -0.031 176.002 176.094 -0.102 0.000 1.020 115 V CA -0.545 61.706 62.300 -0.082 0.000 0.850 115 V CB 1.622 33.374 31.823 -0.119 0.000 0.987 115 V HN 0.877 nan 8.190 nan 0.000 0.436 116 T N 6.339 120.823 114.554 -0.116 0.000 2.815 116 T HA 0.551 4.901 4.350 -0.000 0.000 0.289 116 T C -0.730 173.806 174.700 -0.274 0.000 1.000 116 T CA -0.300 61.662 62.100 -0.230 0.000 0.958 116 T CB 1.362 70.092 68.868 -0.230 0.000 0.944 116 T HN 0.396 nan 8.240 nan 0.000 0.442 117 L N 4.325 125.363 121.223 -0.309 0.000 2.287 117 L HA 0.680 5.020 4.340 -0.000 0.000 0.287 117 L C -1.566 175.148 176.870 -0.259 0.000 1.022 117 L CA -0.673 54.066 54.840 -0.167 0.000 0.814 117 L CB 0.164 42.185 42.059 -0.063 0.000 1.217 117 L HN 0.529 nan 8.230 nan 0.000 0.420 118 F N 7.034 127.028 119.950 0.073 0.000 2.415 118 F HA 0.594 5.121 4.527 -0.000 0.000 0.348 118 F C -1.775 174.035 175.800 0.017 0.000 1.119 118 F CA -1.689 56.339 58.000 0.046 0.000 1.069 118 F CB 1.163 40.179 39.000 0.028 0.000 1.124 118 F HN 0.456 nan 8.300 nan 0.000 0.472 119 P HA 0.233 nan 4.420 nan 0.000 0.276 119 P C -2.731 174.429 177.300 -0.232 0.000 1.261 119 P CA -1.862 61.191 63.100 -0.079 0.000 0.800 119 P CB 0.021 31.774 31.700 0.089 0.000 1.066 120 P HA 0.028 nan 4.420 nan 0.000 0.268 120 P C 0.237 177.389 177.300 -0.247 0.000 1.204 120 P CA 0.293 63.122 63.100 -0.452 0.000 0.768 120 P CB 0.009 31.272 31.700 -0.729 0.000 0.842 121 S N 0.951 116.567 115.700 -0.140 0.000 2.593 121 S HA 0.085 4.555 4.470 -0.000 0.000 0.269 121 S C 1.450 176.015 174.600 -0.058 0.000 1.334 121 S CA 0.146 58.305 58.200 -0.068 0.000 1.015 121 S CB 0.339 63.502 63.200 -0.061 0.000 0.912 121 S HN 0.485 nan 8.310 nan 0.000 0.541 122 S N 0.878 116.571 115.700 -0.011 0.000 2.419 122 S HA -0.162 4.308 4.470 -0.000 0.000 0.233 122 S C 1.398 175.993 174.600 -0.009 0.000 1.016 122 S CA 1.100 59.304 58.200 0.007 0.000 0.974 122 S CB -0.722 62.495 63.200 0.029 0.000 0.786 122 S HN 0.826 nan 8.310 nan 0.000 0.492 123 E N 1.315 121.502 120.200 -0.021 0.000 2.051 123 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 123 E C 2.202 178.779 176.600 -0.037 0.000 0.991 123 E CA 1.351 57.735 56.400 -0.026 0.000 0.799 123 E CB -0.153 29.528 29.700 -0.031 0.000 0.748 123 E HN 0.731 nan 8.360 nan 0.000 0.449 124 E N 0.329 120.495 120.200 -0.057 0.000 2.072 124 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 124 E C 2.065 178.625 176.600 -0.066 0.000 0.985 124 E CA 0.629 56.985 56.400 -0.073 0.000 0.801 124 E CB 0.030 29.667 29.700 -0.105 0.000 0.750 124 E HN 0.208 nan 8.360 nan 0.000 0.452 125 L N 0.554 121.739 121.223 -0.064 0.000 2.079 125 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 125 L C 2.563 179.430 176.870 -0.006 0.000 1.081 125 L CA 1.282 56.102 54.840 -0.033 0.000 0.752 125 L CB -0.324 41.735 42.059 0.001 0.000 0.896 125 L HN 0.189 nan 8.230 nan 0.000 0.433 126 Q N -0.525 119.271 119.800 -0.006 0.000 2.369 126 Q HA -0.059 4.281 4.340 -0.000 0.000 0.206 126 Q C 1.865 177.860 176.000 -0.008 0.000 0.963 126 Q CA 1.008 56.811 55.803 -0.000 0.000 0.894 126 Q CB -0.017 28.722 28.738 0.001 0.000 0.965 126 Q HN 0.525 nan 8.270 nan 0.000 0.475 127 A N 0.641 123.449 122.820 -0.020 0.000 2.337 127 A HA 0.027 4.346 4.320 -0.000 0.000 0.227 127 A C 0.351 177.920 177.584 -0.024 0.000 1.259 127 A CA -0.220 51.803 52.037 -0.024 0.000 0.870 127 A CB 0.076 19.056 19.000 -0.033 0.000 0.927 127 A HN 0.384 nan 8.150 nan 0.000 0.497 128 N N -0.648 118.042 118.700 -0.017 0.000 2.754 128 N HA -0.138 4.602 4.740 -0.000 0.000 0.248 128 N C -0.744 174.751 175.510 -0.025 0.000 1.093 128 N CA 1.386 54.428 53.050 -0.012 0.000 0.699 128 N CB -0.783 37.700 38.487 -0.006 0.000 1.016 128 N HN 0.708 nan 8.380 nan 0.000 0.552 129 K N -0.227 120.147 120.400 -0.043 0.000 2.482 129 K HA 0.847 5.167 4.320 -0.000 0.000 0.257 129 K C -0.990 175.550 176.600 -0.100 0.000 0.969 129 K CA -0.507 55.740 56.287 -0.065 0.000 0.842 129 K CB 2.135 34.592 32.500 -0.072 0.000 1.359 129 K HN 0.159 nan 8.250 nan 0.000 0.441 130 A N 0.999 123.740 122.820 -0.132 0.000 2.465 130 A HA 0.645 4.965 4.320 -0.000 0.000 0.292 130 A C -1.339 176.106 177.584 -0.231 0.000 1.041 130 A CA -0.638 51.264 52.037 -0.226 0.000 0.718 130 A CB 1.500 20.350 19.000 -0.249 0.000 1.266 130 A HN 0.478 nan 8.150 nan 0.000 0.403 131 T N 2.747 117.149 114.554 -0.253 0.000 2.928 131 T HA 0.522 4.872 4.350 -0.000 0.000 0.296 131 T C -0.678 173.905 174.700 -0.194 0.000 1.000 131 T CA -0.261 61.725 62.100 -0.189 0.000 0.989 131 T CB 0.933 69.742 68.868 -0.099 0.000 1.005 131 T HN 0.493 nan 8.240 nan 0.000 0.442 132 L N 3.109 124.209 121.223 -0.205 0.000 2.276 132 L HA 0.620 4.960 4.340 -0.000 0.000 0.286 132 L C -0.435 176.502 176.870 0.112 0.000 1.061 132 L CA -0.797 53.993 54.840 -0.083 0.000 0.807 132 L CB 1.232 43.212 42.059 -0.131 0.000 1.177 132 L HN 0.382 nan 8.230 nan 0.000 0.429 133 V N 2.861 122.922 119.914 0.245 0.000 2.378 133 V HA 0.225 4.345 4.120 -0.000 0.000 0.288 133 V C -0.403 175.861 176.094 0.284 0.000 1.016 133 V CA -0.591 61.858 62.300 0.249 0.000 0.840 133 V CB 1.616 33.599 31.823 0.266 0.000 0.994 133 V HN 0.840 nan 8.190 nan 0.000 0.431 134 c N 7.742 126.464 118.600 0.203 0.000 2.251 134 c HA 0.681 5.251 4.570 -0.000 0.000 0.323 134 c C -0.172 173.917 174.090 -0.001 0.000 1.241 134 c CA -0.595 55.781 56.329 0.078 0.000 1.601 134 c CB -0.878 41.608 42.510 -0.041 0.000 2.251 134 c HN 0.830 nan 8.230 nan 0.000 0.488 135 L N 7.447 128.689 121.223 0.032 0.000 2.287 135 L HA 0.586 4.926 4.340 -0.000 0.000 0.287 135 L C -0.401 176.486 176.870 0.028 0.000 1.022 135 L CA -0.320 54.551 54.840 0.051 0.000 0.814 135 L CB 1.219 43.358 42.059 0.135 0.000 1.217 135 L HN 0.515 nan 8.230 nan 0.000 0.420 136 I N 3.021 123.625 120.570 0.056 0.000 2.354 136 I HA 0.417 4.587 4.170 -0.000 0.000 0.286 136 I C 0.147 176.414 176.117 0.250 0.000 1.007 136 I CA 0.104 61.454 61.300 0.083 0.000 1.167 136 I CB 1.522 39.519 38.000 -0.004 0.000 1.320 136 I HN 0.673 nan 8.210 nan 0.000 0.458 137 S N 2.814 118.650 115.700 0.226 0.000 2.661 137 S HA 0.515 4.985 4.470 -0.000 0.000 0.285 137 S C -0.317 174.408 174.600 0.208 0.000 1.138 137 S CA -0.742 57.585 58.200 0.213 0.000 0.855 137 S CB 1.971 65.234 63.200 0.104 0.000 1.136 137 S HN 0.677 nan 8.310 nan 0.000 0.484 138 D N 0.302 120.746 120.400 0.073 0.000 2.723 138 D HA -0.138 4.502 4.640 -0.000 0.000 0.236 138 D C -0.505 175.855 176.300 0.100 0.000 1.138 138 D CA 1.300 55.323 54.000 0.037 0.000 0.676 138 D CB -1.521 39.303 40.800 0.041 0.000 1.069 138 D HN 0.580 nan 8.370 nan 0.000 0.430 139 F N -0.904 119.073 119.950 0.044 0.000 2.507 139 F HA 0.722 5.249 4.527 -0.000 0.000 0.327 139 F C -0.742 175.193 175.800 0.224 0.000 1.068 139 F CA -1.320 56.660 58.000 -0.032 0.000 0.965 139 F CB 1.428 40.212 39.000 -0.360 0.000 1.192 139 F HN -0.104 nan 8.300 nan 0.000 0.476 140 Y N 2.663 123.116 120.300 0.254 0.000 2.399 140 Y HA 0.515 5.065 4.550 -0.000 0.000 0.327 140 Y C -3.060 173.088 175.900 0.412 0.000 1.111 140 Y CA -2.608 55.670 58.100 0.297 0.000 1.047 140 Y CB 2.315 40.890 38.460 0.191 0.000 1.259 140 Y HN 0.455 nan 8.280 nan 0.000 0.434 141 P HA 0.201 nan 4.420 nan 0.000 0.272 141 P C -0.010 177.286 177.300 -0.006 0.000 1.240 141 P CA -0.005 62.836 63.100 -0.431 0.000 0.791 141 P CB 0.789 32.246 31.700 -0.404 0.000 0.978 142 G N 0.368 108.875 108.800 -0.488 0.000 3.197 142 G HA2 0.428 4.388 3.960 -0.000 0.000 0.257 142 G HA3 0.428 4.388 3.960 -0.000 0.000 0.257 142 G C -0.264 174.577 174.900 -0.099 0.000 0.835 142 G CA 0.087 44.760 45.100 -0.712 0.000 2.001 142 G HN 0.631 nan 8.290 nan 0.000 0.625 143 A N 0.233 123.197 122.820 0.240 0.000 2.437 143 A HA 0.754 5.074 4.320 -0.000 0.000 0.293 143 A C -0.645 177.003 177.584 0.107 0.000 1.038 143 A CA -0.422 51.690 52.037 0.125 0.000 0.708 143 A CB 1.611 20.616 19.000 0.007 0.000 1.251 143 A HN 1.365 nan 8.150 nan 0.000 0.409 144 V N -1.010 118.894 119.914 -0.017 0.000 3.114 144 V HA 0.912 5.032 4.120 -0.000 0.000 0.308 144 V C -0.472 175.575 176.094 -0.079 0.000 1.168 144 V CA -0.632 61.586 62.300 -0.137 0.000 1.015 144 V CB 1.542 33.097 31.823 -0.446 0.000 1.050 144 V HN 0.774 nan 8.190 nan 0.000 0.433 145 T N 2.110 116.614 114.554 -0.082 0.000 2.779 145 T HA 0.693 5.043 4.350 -0.000 0.000 0.280 145 T C -0.571 174.081 174.700 -0.081 0.000 0.987 145 T CA -0.334 61.734 62.100 -0.052 0.000 0.966 145 T CB 1.428 70.275 68.868 -0.035 0.000 0.933 145 T HN 0.787 nan 8.240 nan 0.000 0.442 146 V N 2.801 122.681 119.914 -0.056 0.000 2.384 146 V HA 0.830 4.950 4.120 -0.000 0.000 0.287 146 V C 0.012 176.072 176.094 -0.057 0.000 1.020 146 V CA -0.853 61.388 62.300 -0.099 0.000 0.850 146 V CB 1.204 32.981 31.823 -0.076 0.000 0.987 146 V HN 1.053 nan 8.190 nan 0.000 0.436 147 A N 4.380 127.116 122.820 -0.140 0.000 2.386 147 A HA 0.880 5.200 4.320 -0.000 0.000 0.311 147 A C -1.623 175.873 177.584 -0.146 0.000 1.068 147 A CA -0.558 51.453 52.037 -0.044 0.000 0.743 147 A CB 1.088 20.074 19.000 -0.023 0.000 1.258 147 A HN 0.775 nan 8.150 nan 0.000 0.429 148 W N 1.120 122.441 121.300 0.035 0.000 2.627 148 W HA 0.674 5.334 4.660 0.000 0.000 0.339 148 W C -0.055 176.494 176.519 0.050 0.000 1.058 148 W CA -0.252 57.129 57.345 0.060 0.000 1.223 148 W CB 2.037 31.551 29.460 0.090 0.000 1.389 148 W HN 0.559 nan 8.180 nan 0.000 0.541 149 K N 1.788 122.371 120.400 0.305 0.000 2.468 149 K HA 0.747 5.067 4.320 -0.000 0.000 0.252 149 K C -0.992 175.658 176.600 0.082 0.000 0.932 149 K CA -0.996 55.371 56.287 0.133 0.000 0.794 149 K CB 2.166 34.686 32.500 0.034 0.000 1.241 149 K HN 0.417 nan 8.250 nan 0.000 0.428 150 A N 3.292 126.034 122.820 -0.130 0.000 2.256 150 A HA 0.463 4.783 4.320 -0.000 0.000 0.317 150 A C -0.155 177.051 177.584 -0.630 0.000 1.318 150 A CA -0.177 51.498 52.037 -0.605 0.000 0.894 150 A CB 0.014 18.642 19.000 -0.619 0.000 1.165 150 A HN 0.892 nan 8.150 nan 0.000 0.525 151 D N 1.465 121.526 120.400 -0.565 0.000 4.230 151 D HA -0.208 4.432 4.640 -0.000 0.000 0.138 151 D C 1.222 177.415 176.300 -0.179 0.000 0.772 151 D CA 2.066 55.880 54.000 -0.310 0.000 1.136 151 D CB -1.078 39.565 40.800 -0.262 0.000 0.547 151 D HN 0.524 nan 8.370 nan 0.000 0.537 152 S N -0.533 115.085 115.700 -0.137 0.000 2.520 152 S HA 0.170 4.640 4.470 -0.000 0.000 0.219 152 S C 0.089 174.649 174.600 -0.066 0.000 1.028 152 S CA 0.521 58.673 58.200 -0.080 0.000 0.921 152 S CB 0.350 63.517 63.200 -0.056 0.000 0.844 152 S HN 0.444 nan 8.310 nan 0.000 0.495 153 S N 3.868 119.515 115.700 -0.088 0.000 2.545 153 S HA 0.416 4.886 4.470 -0.000 0.000 0.275 153 S C -2.716 171.865 174.600 -0.031 0.000 1.299 153 S CA -1.230 56.937 58.200 -0.054 0.000 1.048 153 S CB 0.601 63.768 63.200 -0.056 0.000 0.938 153 S HN 0.203 nan 8.310 nan 0.000 0.496 154 P HA 0.313 nan 4.420 nan 0.000 0.277 154 P C -0.738 176.606 177.300 0.073 0.000 1.240 154 P CA -0.590 62.541 63.100 0.053 0.000 0.798 154 P CB 0.802 32.533 31.700 0.052 0.000 0.979 155 V N -0.350 119.641 119.914 0.129 0.000 2.443 155 V HA 0.428 4.547 4.120 -0.000 0.000 0.293 155 V C 0.697 176.872 176.094 0.136 0.000 1.021 155 V CA -0.469 61.908 62.300 0.129 0.000 0.848 155 V CB 1.680 33.592 31.823 0.149 0.000 0.998 155 V HN 0.399 nan 8.190 nan 0.000 0.424 156 K N 2.756 123.214 120.400 0.096 0.000 2.334 156 K HA 0.470 4.790 4.320 -0.000 0.000 0.195 156 K C 0.988 177.623 176.600 0.059 0.000 1.045 156 K CA 0.716 57.056 56.287 0.088 0.000 1.004 156 K CB 0.944 33.489 32.500 0.076 0.000 0.837 156 K HN 0.876 nan 8.250 nan 0.000 0.510 157 A N 0.605 123.452 122.820 0.046 0.000 2.388 157 A HA 0.474 4.794 4.320 -0.000 0.000 0.257 157 A C 0.952 178.534 177.584 -0.004 0.000 1.095 157 A CA 0.546 52.598 52.037 0.026 0.000 0.791 157 A CB -0.047 18.972 19.000 0.032 0.000 1.029 157 A HN 0.456 nan 8.150 nan 0.000 0.489 158 G N 0.590 109.379 108.800 -0.019 0.000 2.143 158 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.248 158 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.248 158 G C 0.088 174.928 174.900 -0.100 0.000 0.991 158 G CA 0.236 45.302 45.100 -0.057 0.000 0.689 158 G HN 1.346 nan 8.290 nan 0.000 0.522 159 V N 0.848 120.724 119.914 -0.062 0.000 2.439 159 V HA 0.652 4.772 4.120 -0.000 0.000 0.282 159 V C -0.142 175.982 176.094 0.050 0.000 1.039 159 V CA -0.561 61.708 62.300 -0.051 0.000 0.913 159 V CB 1.742 33.582 31.823 0.029 0.000 0.983 159 V HN 0.291 nan 8.190 nan 0.000 0.460 160 E N 2.646 122.914 120.200 0.113 0.000 2.260 160 E HA 0.466 4.816 4.350 -0.000 0.000 0.266 160 E C -1.018 175.735 176.600 0.255 0.000 0.887 160 E CA -0.417 56.086 56.400 0.170 0.000 0.777 160 E CB 2.376 32.169 29.700 0.155 0.000 1.205 160 E HN 0.652 nan 8.360 nan 0.000 0.414 161 T N 1.305 115.981 114.554 0.203 0.000 2.863 161 T HA 0.442 4.791 4.350 -0.000 0.000 0.285 161 T C 0.318 175.115 174.700 0.162 0.000 1.009 161 T CA -0.752 61.456 62.100 0.181 0.000 0.989 161 T CB 1.550 70.512 68.868 0.157 0.000 1.004 161 T HN 0.482 nan 8.240 nan 0.000 0.455 162 T N 0.070 114.720 114.554 0.159 0.000 2.874 162 T HA 0.446 4.796 4.350 -0.000 0.000 0.281 162 T C 0.224 175.009 174.700 0.141 0.000 0.994 162 T CA -0.632 61.559 62.100 0.152 0.000 1.015 162 T CB 0.557 69.522 68.868 0.162 0.000 1.028 162 T HN 0.414 nan 8.240 nan 0.000 0.523 163 T N 3.924 118.559 114.554 0.134 0.000 2.832 163 T HA 0.401 4.751 4.350 -0.000 0.000 0.296 163 T C -2.290 172.513 174.700 0.173 0.000 0.968 163 T CA -0.650 61.532 62.100 0.137 0.000 1.107 163 T CB 0.505 69.442 68.868 0.116 0.000 0.916 163 T HN 0.547 nan 8.240 nan 0.000 0.517 164 P HA 0.140 nan 4.420 nan 0.000 0.264 164 P C -0.687 176.791 177.300 0.297 0.000 1.183 164 P CA -0.142 63.128 63.100 0.283 0.000 0.763 164 P CB 0.362 32.241 31.700 0.297 0.000 0.807 165 S N 1.356 117.217 115.700 0.269 0.000 2.570 165 S HA 0.511 4.981 4.470 -0.000 0.000 0.286 165 S C -0.529 174.064 174.600 -0.013 0.000 1.099 165 S CA -1.133 57.169 58.200 0.170 0.000 0.913 165 S CB 1.576 64.831 63.200 0.092 0.000 1.085 165 S HN 0.219 nan 8.310 nan 0.000 0.480 166 K N 1.211 121.486 120.400 -0.207 0.000 2.436 166 K HA 0.068 4.388 4.320 -0.000 0.000 0.275 166 K C 0.638 177.096 176.600 -0.236 0.000 0.999 166 K CA 0.016 56.039 56.287 -0.439 0.000 0.980 166 K CB 0.326 32.593 32.500 -0.388 0.000 0.919 166 K HN 0.795 nan 8.250 nan 0.000 0.484 167 Q N 2.578 122.230 119.800 -0.245 0.000 2.404 167 Q HA 0.149 4.489 4.340 -0.000 0.000 0.368 167 Q C -0.818 175.112 176.000 -0.116 0.000 0.939 167 Q CA -0.309 55.412 55.803 -0.138 0.000 1.099 167 Q CB 0.143 28.817 28.738 -0.106 0.000 1.284 167 Q HN 0.781 nan 8.270 nan 0.000 0.421 171 N N 0.595 119.181 118.700 -0.190 0.000 2.677 171 N HA -0.277 4.463 4.740 -0.000 0.000 0.236 171 N C -0.403 174.899 175.510 -0.347 0.000 1.109 171 N CA 2.043 54.942 53.050 -0.252 0.000 0.993 171 N CB -0.451 37.915 38.487 -0.202 0.000 1.165 171 N HN 0.605 nan 8.380 nan 0.000 0.603 172 K N -0.722 119.511 120.400 -0.277 0.000 2.120 172 K HA 0.235 4.555 4.320 -0.000 0.000 0.245 172 K C -0.302 176.073 176.600 -0.375 0.000 1.024 172 K CA -0.127 56.041 56.287 -0.198 0.000 0.906 172 K CB 0.379 32.816 32.500 -0.106 0.000 1.051 172 K HN 0.065 nan 8.250 nan 0.000 0.491 173 Y N -0.506 119.565 120.300 -0.382 0.000 2.453 173 Y HA 0.546 5.096 4.550 -0.000 0.000 0.326 173 Y C 0.094 175.553 175.900 -0.736 0.000 1.186 173 Y CA -0.730 56.992 58.100 -0.630 0.000 1.200 173 Y CB 1.955 39.876 38.460 -0.899 0.000 1.247 173 Y HN 0.555 nan 8.280 nan 0.000 0.482 174 A N 0.772 123.468 122.820 -0.207 0.000 2.539 174 A HA 0.961 5.281 4.320 -0.000 0.000 0.296 174 A C -1.523 176.210 177.584 0.248 0.000 1.073 174 A CA -0.221 51.861 52.037 0.075 0.000 0.700 174 A CB 1.396 20.428 19.000 0.053 0.000 1.296 174 A HN 0.992 nan 8.150 nan 0.000 0.405 175 A N 0.180 123.202 122.820 0.337 0.000 2.602 175 A HA 0.958 5.278 4.320 -0.000 0.000 0.290 175 A C -0.440 177.227 177.584 0.139 0.000 1.114 175 A CA 0.124 52.310 52.037 0.249 0.000 0.683 175 A CB 1.174 20.355 19.000 0.302 0.000 1.281 175 A HN 2.401 nan 8.150 nan 0.000 0.416 176 S N -0.438 115.306 115.700 0.073 0.000 2.546 176 S HA 0.842 5.312 4.470 -0.000 0.000 0.274 176 S C -0.710 173.819 174.600 -0.117 0.000 1.121 176 S CA -0.352 57.812 58.200 -0.061 0.000 0.887 176 S CB 1.644 64.769 63.200 -0.124 0.000 1.094 176 S HN 1.644 nan 8.310 nan 0.000 0.474 177 S N 0.681 116.266 115.700 -0.193 0.000 2.536 177 S HA 0.787 5.257 4.470 -0.000 0.000 0.287 177 S C -2.039 172.507 174.600 -0.091 0.000 1.101 177 S CA -0.551 57.657 58.200 0.013 0.000 0.950 177 S CB 0.678 64.064 63.200 0.310 0.000 1.056 177 S HN 0.635 nan 8.310 nan 0.000 0.481 178 Y N 2.424 122.851 120.300 0.213 0.000 2.425 178 Y HA 0.651 5.201 4.550 -0.000 0.000 0.344 178 Y C -0.577 175.100 175.900 -0.372 0.000 0.969 178 Y CA -0.978 57.106 58.100 -0.025 0.000 1.052 178 Y CB 1.664 40.103 38.460 -0.035 0.000 1.215 178 Y HN 0.501 nan 8.280 nan 0.000 0.451 179 L N 2.698 123.584 121.223 -0.562 0.000 2.318 179 L HA 0.590 4.930 4.340 -0.000 0.000 0.277 179 L C -0.730 175.906 176.870 -0.390 0.000 1.008 179 L CA -0.214 54.168 54.840 -0.763 0.000 0.846 179 L CB 1.087 42.287 42.059 -1.433 0.000 1.220 179 L HN 0.542 nan 8.230 nan 0.000 0.423 180 S N 5.827 121.384 115.700 -0.238 0.000 2.489 180 S HA 0.740 5.210 4.470 -0.000 0.000 0.277 180 S C -0.268 174.250 174.600 -0.136 0.000 1.230 180 S CA -0.330 57.771 58.200 -0.164 0.000 1.053 180 S CB 0.471 63.601 63.200 -0.116 0.000 0.955 180 S HN 0.549 nan 8.310 nan 0.000 0.488 181 L N 1.752 122.901 121.223 -0.123 0.000 2.303 181 L HA 0.611 4.951 4.340 -0.000 0.000 0.256 181 L C 0.485 177.336 176.870 -0.031 0.000 1.034 181 L CA -1.103 53.704 54.840 -0.055 0.000 0.832 181 L CB 2.061 44.090 42.059 -0.050 0.000 1.403 181 L HN 0.590 nan 8.230 nan 0.000 0.419 182 T N -3.521 111.045 114.554 0.020 0.000 2.913 182 T HA 0.318 4.668 4.350 -0.000 0.000 0.287 182 T C -2.149 172.592 174.700 0.067 0.000 1.008 182 T CA -1.762 60.353 62.100 0.026 0.000 1.067 182 T CB 1.471 70.359 68.868 0.033 0.000 0.996 182 T HN 0.311 nan 8.240 nan 0.000 0.513 183 P HA -0.041 nan 4.420 nan 0.000 0.219 183 P C 1.016 178.428 177.300 0.186 0.000 1.146 183 P CA 0.873 64.054 63.100 0.135 0.000 0.808 183 P CB 0.088 31.842 31.700 0.090 0.000 0.779 184 E N -0.334 119.933 120.200 0.112 0.000 2.047 184 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 184 E C 2.173 178.823 176.600 0.084 0.000 0.987 184 E CA 1.138 57.585 56.400 0.078 0.000 0.799 184 E CB -0.852 28.874 29.700 0.043 0.000 0.752 184 E HN 0.364 nan 8.360 nan 0.000 0.449 185 Q N -0.301 119.569 119.800 0.116 0.000 2.084 185 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 185 Q C 1.998 178.172 176.000 0.290 0.000 0.978 185 Q CA 1.282 57.177 55.803 0.153 0.000 0.844 185 Q CB -0.409 28.442 28.738 0.188 0.000 0.898 185 Q HN 0.510 nan 8.270 nan 0.000 0.426 186 W N 1.953 123.312 121.300 0.098 0.000 2.338 186 W HA -0.225 4.435 4.660 -0.000 0.000 0.304 186 W C 1.030 177.672 176.519 0.205 0.000 1.212 186 W CA 1.279 58.684 57.345 0.100 0.000 1.264 186 W CB 0.071 29.504 29.460 -0.045 0.000 1.142 186 W HN 0.040 nan 8.180 nan 0.000 0.512 187 K N 0.171 120.544 120.400 -0.045 0.000 2.365 187 K HA -0.009 4.311 4.320 -0.000 0.000 0.197 187 K C 2.108 178.627 176.600 -0.135 0.000 1.042 187 K CA 0.973 57.147 56.287 -0.189 0.000 0.987 187 K CB -0.022 32.447 32.500 -0.051 0.000 0.779 187 K HN -0.089 nan 8.250 nan 0.000 0.484 188 S N 0.039 115.674 115.700 -0.109 0.000 2.428 188 S HA -0.019 4.451 4.470 -0.000 0.000 0.230 188 S C 0.505 174.920 174.600 -0.308 0.000 1.014 188 S CA 0.660 58.728 58.200 -0.220 0.000 0.957 188 S CB -0.073 62.949 63.200 -0.296 0.000 0.784 188 S HN 0.294 nan 8.310 nan 0.000 0.499 189 H N -0.170 118.861 119.070 -0.064 0.000 2.533 189 H HA 0.440 4.996 4.556 -0.000 0.000 0.343 189 H C 1.212 176.419 175.328 -0.202 0.000 1.160 189 H CA -0.036 55.910 56.048 -0.169 0.000 1.218 189 H CB 1.173 30.718 29.762 -0.362 0.000 1.566 189 H HN 0.108 nan 8.280 nan 0.000 0.522 190 K N 1.493 121.870 120.400 -0.038 0.000 2.155 190 K HA 0.033 4.353 4.320 -0.000 0.000 0.203 190 K C 1.003 177.544 176.600 -0.098 0.000 1.052 190 K CA 1.392 57.632 56.287 -0.078 0.000 0.948 190 K CB -0.001 32.467 32.500 -0.053 0.000 0.728 190 K HN 0.714 nan 8.250 nan 0.000 0.448 191 S N -2.662 112.951 115.700 -0.144 0.000 2.615 191 S HA 0.714 5.184 4.470 -0.000 0.000 0.269 191 S C -1.493 172.967 174.600 -0.233 0.000 1.161 191 S CA -0.918 57.234 58.200 -0.079 0.000 0.817 191 S CB 0.810 63.990 63.200 -0.033 0.000 1.131 191 S HN 0.304 nan 8.310 nan 0.000 0.467 192 Y N -0.158 120.223 120.300 0.135 0.000 2.492 192 Y HA 0.719 5.269 4.550 -0.000 0.000 0.346 192 Y C -0.063 175.962 175.900 0.207 0.000 0.997 192 Y CA -0.478 57.758 58.100 0.227 0.000 1.025 192 Y CB 2.828 41.532 38.460 0.407 0.000 1.263 192 Y HN 0.843 nan 8.280 nan 0.000 0.454 193 S N 1.267 117.156 115.700 0.315 0.000 2.542 193 S HA 0.503 4.973 4.470 -0.000 0.000 0.293 193 S C -1.526 173.049 174.600 -0.041 0.000 1.089 193 S CA -0.668 57.605 58.200 0.120 0.000 0.961 193 S CB 1.772 64.985 63.200 0.023 0.000 1.062 193 S HN 0.731 nan 8.310 nan 0.000 0.483 194 c N 3.443 121.837 118.600 -0.344 0.000 2.301 194 c HA 0.574 5.144 4.570 -0.000 0.000 0.323 194 c C -0.319 173.494 174.090 -0.462 0.000 1.265 194 c CA -0.299 55.529 56.329 -0.835 0.000 1.503 194 c CB -0.202 41.709 42.510 -0.999 0.000 2.195 194 c HN 0.909 nan 8.230 nan 0.000 0.477 195 Q N 4.677 124.229 119.800 -0.413 0.000 2.348 195 Q HA 0.634 4.974 4.340 -0.000 0.000 0.265 195 Q C -1.447 174.410 176.000 -0.238 0.000 0.998 195 Q CA -0.332 55.324 55.803 -0.245 0.000 0.831 195 Q CB 1.573 30.215 28.738 -0.159 0.000 1.251 195 Q HN 0.715 nan 8.270 nan 0.000 0.456 196 V N 3.603 123.397 119.914 -0.200 0.000 2.378 196 V HA 0.394 4.514 4.120 -0.000 0.000 0.288 196 V C -0.295 175.715 176.094 -0.139 0.000 1.016 196 V CA -0.582 61.603 62.300 -0.192 0.000 0.840 196 V CB 1.778 33.467 31.823 -0.224 0.000 0.994 196 V HN 0.762 nan 8.190 nan 0.000 0.431 197 T N 4.741 119.226 114.554 -0.116 0.000 2.771 197 T HA 0.477 4.827 4.350 -0.000 0.000 0.281 197 T C -0.687 173.989 174.700 -0.041 0.000 0.982 197 T CA -0.252 61.806 62.100 -0.070 0.000 0.978 197 T CB 0.391 69.222 68.868 -0.062 0.000 0.930 197 T HN 0.759 nan 8.240 nan 0.000 0.447 198 H N 2.851 121.838 119.070 -0.137 0.000 2.934 198 H HA 0.156 4.712 4.556 -0.000 0.000 0.340 198 H C -0.548 174.735 175.328 -0.074 0.000 1.008 198 H CA -0.431 55.537 56.048 -0.133 0.000 1.317 198 H CB 0.949 30.606 29.762 -0.174 0.000 1.670 198 H HN 0.640 nan 8.280 nan 0.000 0.516 199 E N 2.764 122.708 120.200 -0.427 0.000 2.389 199 E HA -0.191 4.159 4.350 -0.000 0.000 0.243 199 E C 0.671 177.186 176.600 -0.141 0.000 1.154 199 E CA 1.261 57.473 56.400 -0.312 0.000 0.723 199 E CB -1.723 27.770 29.700 -0.345 0.000 1.261 199 E HN 1.170 nan 8.360 nan 0.000 0.390 204 T N 1.843 116.381 114.554 -0.027 0.000 2.861 204 T HA 0.673 5.022 4.350 -0.000 0.000 0.287 204 T C -0.961 173.710 174.700 -0.048 0.000 1.003 204 T CA -0.587 61.487 62.100 -0.043 0.000 0.977 204 T CB 1.504 70.343 68.868 -0.048 0.000 0.996 204 T HN 0.403 nan 8.240 nan 0.000 0.448 205 V N 2.436 122.309 119.914 -0.069 0.000 2.495 205 V HA 0.605 4.725 4.120 -0.000 0.000 0.298 205 V C -0.168 175.866 176.094 -0.100 0.000 1.031 205 V CA -0.805 61.450 62.300 -0.076 0.000 0.871 205 V CB 1.673 33.448 31.823 -0.081 0.000 0.988 205 V HN 0.934 nan 8.190 nan 0.000 0.432 206 E N 3.956 124.103 120.200 -0.089 0.000 2.218 206 E HA 0.478 4.828 4.350 -0.000 0.000 0.263 206 E C -1.236 175.312 176.600 -0.086 0.000 0.879 206 E CA -0.837 55.502 56.400 -0.102 0.000 0.762 206 E CB 1.415 31.067 29.700 -0.081 0.000 1.166 206 E HN 0.511 nan 8.360 nan 0.000 0.415 207 K N 2.500 122.838 120.400 -0.105 0.000 2.164 207 K HA 0.477 4.797 4.320 -0.000 0.000 0.258 207 K C -0.835 175.744 176.600 -0.035 0.000 0.951 207 K CA -0.719 55.525 56.287 -0.073 0.000 0.844 207 K CB 2.080 34.525 32.500 -0.093 0.000 1.099 207 K HN 0.485 nan 8.250 nan 0.000 0.435 208 T N 0.943 115.501 114.554 0.007 0.000 2.861 208 T HA 0.466 4.816 4.350 -0.000 0.000 0.287 208 T C -0.443 174.319 174.700 0.103 0.000 1.003 208 T CA -0.790 61.347 62.100 0.062 0.000 0.977 208 T CB 1.510 70.401 68.868 0.037 0.000 0.996 208 T HN 0.398 nan 8.240 nan 0.000 0.448 209 V N -0.166 119.866 119.914 0.197 0.000 2.769 209 V HA 1.053 5.173 4.120 -0.000 0.000 0.312 209 V C -0.520 175.743 176.094 0.282 0.000 1.061 209 V CA -1.278 61.176 62.300 0.257 0.000 0.931 209 V CB 1.436 33.464 31.823 0.342 0.000 1.010 209 V HN 1.114 nan 8.190 nan 0.000 0.433 210 A N 3.648 126.595 122.820 0.212 0.000 2.386 210 A HA 0.978 5.298 4.320 -0.000 0.000 0.311 210 A C -2.970 174.600 177.584 -0.023 0.000 1.068 210 A CA -1.985 50.087 52.037 0.058 0.000 0.743 210 A CB 1.558 20.571 19.000 0.021 0.000 1.258 210 A HN 0.787 nan 8.150 nan 0.000 0.429 211 P HA 0.212 nan 4.420 nan 0.000 0.265 211 P C 0.171 177.425 177.300 -0.078 0.000 1.222 211 P CA 0.472 63.323 63.100 -0.415 0.000 0.767 211 P CB 0.522 31.727 31.700 -0.826 0.000 0.801 212 T N 0.000 114.604 114.554 0.083 0.000 3.816 212 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 212 T CA 0.000 62.147 62.100 0.078 0.000 1.349 212 T CB 0.000 68.930 68.868 0.103 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658