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 3iyn_1_Q DATA FIRST_RESID 7 DATA SEQUENCE DGSIVSSYLT TRMPPWAGVR QNVMGSSIDG RPVLPANSTT LTYETVSGTP DATA SEQUENCE LETAASAAAS AAAATARGIV TDFAFLSPLA SSAASRSSAR DDKLTALLAQ DATA SEQUENCE LDSLTRELNV VSQQLLDLRQ QVSALKAS 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.309 176.300 0.014 0.000 2.045 7 D CA 0.000 54.008 54.000 0.013 0.000 0.868 7 D CB 0.000 40.809 40.800 0.014 0.000 0.688 8 G N 2.030 110.838 108.800 0.013 0.000 2.396 8 G HA2 0.445 4.405 3.960 0.000 0.000 0.292 8 G HA3 0.445 4.405 3.960 0.000 0.000 0.292 8 G C 0.399 175.311 174.900 0.019 0.000 1.106 8 G CA -0.195 44.913 45.100 0.013 0.000 1.055 8 G HN 0.376 nan 8.290 nan 0.000 0.424 9 S N 2.421 118.135 115.700 0.024 0.000 2.554 9 S HA 0.624 5.094 4.470 0.000 0.000 0.278 9 S C -0.062 174.558 174.600 0.033 0.000 1.242 9 S CA -0.874 57.347 58.200 0.036 0.000 1.051 9 S CB 1.694 64.917 63.200 0.039 0.000 0.986 9 S HN 0.297 nan 8.310 nan 0.000 0.502 10 I N 3.801 124.397 120.570 0.043 0.000 2.382 10 I HA 0.207 4.377 4.170 0.000 0.000 0.286 10 I C 0.792 176.945 176.117 0.060 0.000 1.002 10 I CA -0.800 60.519 61.300 0.032 0.000 1.135 10 I CB 1.401 39.405 38.000 0.007 0.000 1.288 10 I HN 0.596 nan 8.210 nan 0.000 0.448 11 V N 4.233 124.177 119.914 0.051 0.000 3.041 11 V HA -0.103 4.017 4.120 0.000 0.000 0.260 11 V C 1.921 178.055 176.094 0.067 0.000 1.105 11 V CA 1.537 63.877 62.300 0.066 0.000 1.125 11 V CB -0.506 31.342 31.823 0.042 0.000 0.730 11 V HN 0.899 nan 8.190 nan 0.000 0.479 12 S N 0.063 115.784 115.700 0.036 0.000 2.556 12 S HA -0.023 4.447 4.470 0.000 0.000 0.216 12 S C 1.925 176.519 174.600 -0.009 0.000 0.970 12 S CA 0.517 58.728 58.200 0.019 0.000 0.912 12 S CB -0.073 63.129 63.200 0.004 0.000 0.790 12 S HN 0.651 nan 8.310 nan 0.000 0.504 13 S N 0.096 115.776 115.700 -0.034 0.000 2.428 13 S HA 0.112 4.582 4.470 0.000 0.000 0.230 13 S C 0.051 174.479 174.600 -0.287 0.000 1.014 13 S CA -0.047 58.044 58.200 -0.182 0.000 0.957 13 S CB -0.716 62.325 63.200 -0.265 0.000 0.784 13 S HN 0.613 nan 8.310 nan 0.000 0.499 14 Y N 2.819 123.118 120.300 -0.002 0.000 2.356 14 Y HA 0.522 5.072 4.550 0.000 0.000 0.334 14 Y C -0.147 175.751 175.900 -0.004 0.000 0.958 14 Y CA -1.675 56.424 58.100 -0.002 0.000 1.196 14 Y CB 0.940 39.399 38.460 -0.001 0.000 1.137 14 Y HN 0.123 nan 8.280 nan 0.000 0.485 15 L N 1.297 122.594 121.223 0.123 0.000 2.540 15 L HA 0.275 4.615 4.340 0.000 0.000 0.276 15 L C 0.132 177.043 176.870 0.067 0.000 1.212 15 L CA 0.137 55.019 54.840 0.070 0.000 0.893 15 L CB -0.305 41.779 42.059 0.041 0.000 1.138 15 L HN 0.441 nan 8.230 nan 0.000 0.491 16 T N 2.474 117.053 114.554 0.041 0.000 2.856 16 T HA 0.334 4.684 4.350 0.000 0.000 0.292 16 T C 0.504 175.207 174.700 0.005 0.000 0.980 16 T CA -0.367 61.747 62.100 0.023 0.000 1.091 16 T CB 0.671 69.547 68.868 0.015 0.000 0.936 16 T HN 0.811 nan 8.240 nan 0.000 0.503 17 T N 3.348 117.898 114.554 -0.006 0.000 2.899 17 T HA 0.144 4.494 4.350 0.000 0.000 0.295 17 T C 1.779 176.455 174.700 -0.040 0.000 1.033 17 T CA -0.751 61.335 62.100 -0.024 0.000 1.084 17 T CB 0.798 69.646 68.868 -0.033 0.000 0.979 17 T HN 0.637 nan 8.240 nan 0.000 0.532 18 R N 2.450 122.918 120.500 -0.054 0.000 2.221 18 R HA 0.069 4.409 4.340 0.000 0.000 0.215 18 R C 0.681 176.931 176.300 -0.083 0.000 1.092 18 R CA 0.831 56.892 56.100 -0.064 0.000 0.858 18 R CB -0.079 30.177 30.300 -0.073 0.000 0.791 18 R HN 0.561 nan 8.270 nan 0.000 0.442 19 M N 0.821 120.344 119.600 -0.128 0.000 2.750 19 M HA 0.125 4.605 4.480 0.000 0.000 0.111 19 M C -2.793 173.355 176.300 -0.253 0.000 0.867 19 M CA -0.967 54.239 55.300 -0.157 0.000 0.633 19 M CB 1.311 33.849 32.600 -0.102 0.000 2.950 19 M HN 0.236 nan 8.290 nan 0.000 0.286 20 P HA 0.254 nan 4.420 nan 0.000 0.267 20 P C -2.682 174.234 177.300 -0.639 0.000 1.209 20 P CA -0.597 62.054 63.100 -0.748 0.000 0.763 20 P CB 0.014 30.828 31.700 -1.477 0.000 0.816 21 P HA 0.061 nan 4.420 nan 0.000 0.249 21 P C -0.558 176.747 177.300 0.008 0.000 1.737 21 P CA 0.175 63.177 63.100 -0.164 0.000 1.128 21 P CB -0.151 31.499 31.700 -0.084 0.000 1.942 22 W N 1.038 122.340 121.300 0.003 0.000 3.139 22 W HA 0.539 5.199 4.660 0.000 0.000 0.399 22 W C 1.560 178.080 176.519 0.003 0.000 1.484 22 W CA -0.902 56.445 57.345 0.003 0.000 1.287 22 W CB -0.353 29.109 29.460 0.003 0.000 1.948 22 W HN 0.109 nan 8.180 nan 0.000 0.668 23 A N 0.400 123.378 122.820 0.263 0.000 1.873 23 A HA 0.255 4.575 4.320 0.000 0.000 0.215 23 A C 0.925 178.581 177.584 0.120 0.000 1.186 23 A CA 1.739 53.856 52.037 0.133 0.000 0.616 23 A CB -0.877 18.165 19.000 0.070 0.000 0.823 23 A HN 0.607 nan 8.150 nan 0.000 0.442 24 G N -1.387 107.501 108.800 0.147 0.000 2.954 24 G HA2 0.484 4.444 3.960 0.000 0.000 0.290 24 G HA3 0.484 4.444 3.960 0.000 0.000 0.290 24 G C -0.246 174.740 174.900 0.143 0.000 1.574 24 G CA 0.171 45.339 45.100 0.113 0.000 1.088 24 G HN 0.164 nan 8.290 nan 0.000 0.557 25 V N 2.059 122.046 119.914 0.121 0.000 3.371 25 V HA 0.150 4.270 4.120 0.000 0.000 0.246 25 V C 1.783 177.903 176.094 0.044 0.000 1.303 25 V CA 0.696 63.056 62.300 0.101 0.000 1.156 25 V CB -0.252 31.605 31.823 0.057 0.000 0.929 25 V HN 0.711 nan 8.190 nan 0.000 0.459 26 R N 1.837 122.355 120.500 0.030 0.000 2.879 26 R HA 0.265 4.605 4.340 0.000 0.000 0.219 26 R C 0.292 176.603 176.300 0.018 0.000 1.167 26 R CA -0.545 55.563 56.100 0.015 0.000 1.062 26 R CB -0.430 29.875 30.300 0.007 0.000 1.093 26 R HN 0.434 nan 8.270 nan 0.000 0.510 27 Q N 0.960 120.768 119.800 0.012 0.000 2.549 27 Q HA -0.128 4.212 4.340 0.000 0.000 0.347 27 Q C -0.836 175.173 176.000 0.016 0.000 1.081 27 Q CA 0.529 56.339 55.803 0.011 0.000 1.093 27 Q CB -0.254 28.489 28.738 0.008 0.000 1.067 27 Q HN 0.415 nan 8.270 nan 0.000 0.398 28 N N 2.894 121.602 118.700 0.014 0.000 2.410 28 N HA 0.106 4.846 4.740 0.000 0.000 0.281 28 N C -1.038 174.481 175.510 0.014 0.000 1.241 28 N CA -0.156 52.904 53.050 0.016 0.000 0.998 28 N CB 0.492 38.987 38.487 0.013 0.000 1.376 28 N HN 0.348 nan 8.380 nan 0.000 0.490 29 V N 2.532 122.456 119.914 0.017 0.000 3.001 29 V HA 0.191 4.311 4.120 0.000 0.000 0.314 29 V C 1.304 177.408 176.094 0.017 0.000 1.099 29 V CA -0.740 61.568 62.300 0.015 0.000 0.989 29 V CB 2.229 34.061 31.823 0.014 0.000 1.040 29 V HN 0.576 nan 8.190 nan 0.000 0.434 30 M N 1.364 120.973 119.600 0.015 0.000 2.267 30 M HA 0.137 4.617 4.480 0.000 0.000 0.263 30 M C 1.140 177.451 176.300 0.018 0.000 1.063 30 M CA 1.847 57.157 55.300 0.016 0.000 1.090 30 M CB -0.317 32.291 32.600 0.014 0.000 1.392 30 M HN 1.096 nan 8.290 nan 0.000 0.422 31 G N -0.060 108.750 108.800 0.017 0.000 2.660 31 G HA2 -0.187 3.773 3.960 0.000 0.000 0.247 31 G HA3 -0.187 3.773 3.960 0.000 0.000 0.247 31 G C -0.352 174.556 174.900 0.014 0.000 1.328 31 G CA -0.299 44.811 45.100 0.017 0.000 0.884 31 G HN 0.288 nan 8.290 nan 0.000 0.531 32 S N -0.490 115.218 115.700 0.014 0.000 2.680 32 S HA 0.577 5.047 4.470 0.000 0.000 0.140 32 S C 0.090 174.697 174.600 0.010 0.000 1.357 32 S CA 0.696 58.903 58.200 0.011 0.000 1.201 32 S CB -0.210 62.996 63.200 0.010 0.000 1.547 32 S HN 1.367 nan 8.310 nan 0.000 0.411 33 S N 2.510 118.216 115.700 0.010 0.000 2.576 33 S HA 0.335 4.805 4.470 0.000 0.000 0.276 33 S C 0.412 175.015 174.600 0.006 0.000 1.339 33 S CA -0.405 57.800 58.200 0.008 0.000 1.039 33 S CB 0.529 63.733 63.200 0.006 0.000 0.902 33 S HN 0.796 nan 8.310 nan 0.000 0.516 34 I N 3.096 123.669 120.570 0.004 0.000 2.662 34 I HA -0.058 4.112 4.170 0.000 0.000 0.285 34 I C 0.023 176.140 176.117 0.001 0.000 1.161 34 I CA 0.555 61.857 61.300 0.003 0.000 1.415 34 I CB -0.069 37.932 38.000 0.003 0.000 1.385 34 I HN 0.656 nan 8.210 nan 0.000 0.552 35 D N 5.396 125.796 120.400 0.001 0.000 2.956 35 D HA -0.128 4.512 4.640 0.000 0.000 0.240 35 D C -0.548 175.752 176.300 0.000 0.000 1.141 35 D CA 1.286 55.286 54.000 0.000 0.000 0.820 35 D CB -0.834 39.965 40.800 -0.001 0.000 0.988 35 D HN 0.941 nan 8.370 nan 0.000 0.417 36 G N 1.035 109.837 108.800 0.002 0.000 2.742 36 G HA2 0.657 4.617 3.960 0.000 0.000 0.296 36 G HA3 0.657 4.617 3.960 0.000 0.000 0.296 36 G C -0.738 174.165 174.900 0.005 0.000 1.436 36 G CA -0.920 44.181 45.100 0.003 0.000 0.928 36 G HN 0.187 nan 8.290 nan 0.000 0.520 37 R N 0.631 121.134 120.500 0.005 0.000 2.828 37 R HA 0.597 4.937 4.340 0.000 0.000 0.264 37 R C -2.111 174.194 176.300 0.009 0.000 1.022 37 R CA -1.582 54.522 56.100 0.007 0.000 1.021 37 R CB 1.121 31.424 30.300 0.006 0.000 1.163 37 R HN 0.331 nan 8.270 nan 0.000 0.494 38 P HA -0.178 nan 4.420 nan 0.000 0.017 38 P C -0.571 176.739 177.300 0.016 0.000 0.488 38 P CA 0.498 63.605 63.100 0.012 0.000 1.034 38 P CB -0.642 31.065 31.700 0.011 0.000 1.898 39 V N 1.390 121.314 119.914 0.016 0.000 3.319 39 V HA 0.058 4.178 4.120 0.000 0.000 0.303 39 V C 1.317 177.425 176.094 0.024 0.000 1.094 39 V CA -0.453 61.859 62.300 0.020 0.000 1.106 39 V CB 0.475 32.308 31.823 0.018 0.000 1.099 39 V HN 0.142 nan 8.190 nan 0.000 0.476 40 L N 4.205 125.447 121.223 0.031 0.000 2.292 40 L HA 0.403 4.743 4.340 0.000 0.000 0.284 40 L C -1.838 175.050 176.870 0.030 0.000 1.065 40 L CA -1.446 53.416 54.840 0.036 0.000 0.806 40 L CB 0.981 43.073 42.059 0.056 0.000 1.175 40 L HN 0.525 nan 8.230 nan 0.000 0.431 41 P HA 0.223 nan 4.420 nan 0.000 0.289 41 P C -0.738 176.576 177.300 0.024 0.000 1.299 41 P CA -0.519 62.594 63.100 0.022 0.000 0.766 41 P CB 0.796 32.505 31.700 0.016 0.000 1.226 42 A N -0.081 122.753 122.820 0.024 0.000 2.287 42 A HA 0.321 4.641 4.320 0.000 0.000 0.273 42 A C 0.421 178.016 177.584 0.019 0.000 1.091 42 A CA -0.142 51.911 52.037 0.026 0.000 0.817 42 A CB -1.094 17.924 19.000 0.031 0.000 1.069 42 A HN 0.667 nan 8.150 nan 0.000 0.492 43 N N -0.936 117.776 118.700 0.020 0.000 2.708 43 N HA -0.144 4.596 4.740 0.000 0.000 0.251 43 N C 0.024 175.537 175.510 0.004 0.000 1.123 43 N CA 1.414 54.471 53.050 0.012 0.000 0.739 43 N CB -1.718 36.775 38.487 0.009 0.000 1.113 43 N HN 0.596 nan 8.380 nan 0.000 0.561 44 S N -1.337 114.366 115.700 0.006 0.000 2.616 44 S HA 0.410 4.880 4.470 0.000 0.000 0.277 44 S C 1.411 176.001 174.600 -0.017 0.000 1.234 44 S CA -0.288 57.909 58.200 -0.004 0.000 1.028 44 S CB 0.854 64.057 63.200 0.004 0.000 0.988 44 S HN 0.268 nan 8.310 nan 0.000 0.522 45 T N 2.215 116.744 114.554 -0.042 0.000 2.995 45 T HA -0.063 4.287 4.350 0.000 0.000 0.269 45 T C 1.840 176.463 174.700 -0.129 0.000 1.091 45 T CA 1.452 63.508 62.100 -0.073 0.000 1.128 45 T CB -0.253 68.563 68.868 -0.086 0.000 0.891 45 T HN 0.683 nan 8.240 nan 0.000 0.492 46 T N 1.247 115.729 114.554 -0.120 0.000 3.055 46 T HA 0.088 4.438 4.350 0.000 0.000 0.265 46 T C 1.563 176.326 174.700 0.105 0.000 1.111 46 T CA 0.238 62.233 62.100 -0.176 0.000 1.118 46 T CB -0.305 68.534 68.868 -0.048 0.000 0.909 46 T HN 0.162 nan 8.240 nan 0.000 0.501 47 L N 0.960 122.234 121.223 0.085 0.000 2.552 47 L HA 0.234 4.574 4.340 0.000 0.000 0.227 47 L C 2.371 179.317 176.870 0.126 0.000 1.146 47 L CA 1.237 56.148 54.840 0.119 0.000 0.858 47 L CB -0.662 41.433 42.059 0.059 0.000 0.969 47 L HN 0.181 nan 8.230 nan 0.000 0.451 48 T N -1.177 113.446 114.554 0.114 0.000 2.937 48 T HA -0.062 4.288 4.350 0.000 0.000 0.260 48 T C 0.302 175.113 174.700 0.186 0.000 1.051 48 T CA 0.418 62.575 62.100 0.095 0.000 1.141 48 T CB -0.241 68.645 68.868 0.029 0.000 0.879 48 T HN 0.351 nan 8.240 nan 0.000 0.459 49 Y N 2.851 123.142 120.300 -0.015 0.000 2.327 49 Y HA 0.577 5.127 4.550 0.000 0.000 0.336 49 Y C -0.123 175.768 175.900 -0.015 0.000 1.035 49 Y CA -3.153 54.938 58.100 -0.014 0.000 1.165 49 Y CB -0.295 38.158 38.460 -0.011 0.000 1.181 49 Y HN 0.236 nan 8.280 nan 0.000 0.494 50 E N 3.033 123.180 120.200 -0.088 0.000 2.360 50 E HA 0.282 4.632 4.350 0.000 0.000 0.269 50 E C -1.035 175.346 176.600 -0.364 0.000 1.022 50 E CA -0.251 56.036 56.400 -0.187 0.000 0.887 50 E CB 0.824 30.466 29.700 -0.096 0.000 0.990 50 E HN 0.794 nan 8.360 nan 0.000 0.426 51 T N 2.962 117.307 114.554 -0.349 0.000 2.848 51 T HA 0.385 4.735 4.350 0.000 0.000 0.285 51 T C -1.033 173.563 174.700 -0.173 0.000 0.995 51 T CA -0.733 61.166 62.100 -0.334 0.000 0.970 51 T CB 1.104 69.727 68.868 -0.408 0.000 0.976 51 T HN 0.434 nan 8.240 nan 0.000 0.441 52 V N 3.009 122.844 119.914 -0.131 0.000 2.304 52 V HA 0.611 4.731 4.120 0.000 0.000 0.278 52 V C 0.124 176.179 176.094 -0.064 0.000 1.018 52 V CA -0.802 61.448 62.300 -0.083 0.000 0.814 52 V CB 0.813 32.596 31.823 -0.066 0.000 1.021 52 V HN 0.815 nan 8.190 nan 0.000 0.440 53 S N 4.197 119.865 115.700 -0.054 0.000 2.405 53 S HA 0.714 5.184 4.470 0.000 0.000 0.291 53 S C 0.601 175.184 174.600 -0.028 0.000 1.137 53 S CA 0.151 58.328 58.200 -0.038 0.000 1.061 53 S CB 0.691 63.872 63.200 -0.031 0.000 1.001 53 S HN 1.350 nan 8.310 nan 0.000 0.507 54 G N 1.023 109.808 108.800 -0.025 0.000 2.668 54 G HA2 0.445 4.405 3.960 0.000 0.000 0.284 54 G HA3 0.445 4.405 3.960 0.000 0.000 0.284 54 G C -0.487 174.404 174.900 -0.015 0.000 1.456 54 G CA -0.435 44.654 45.100 -0.019 0.000 1.214 54 G HN 0.429 nan 8.290 nan 0.000 0.568 55 T N 3.290 117.837 114.554 -0.012 0.000 3.393 55 T HA 0.451 4.801 4.350 0.000 0.000 0.255 55 T C -1.992 172.703 174.700 -0.008 0.000 1.008 55 T CA -0.860 61.235 62.100 -0.010 0.000 1.053 55 T CB 0.128 68.992 68.868 -0.008 0.000 1.120 55 T HN 0.383 nan 8.240 nan 0.000 0.538 56 P HA 0.462 nan 4.420 nan 0.000 0.195 56 P C -0.585 176.710 177.300 -0.008 0.000 1.882 56 P CA -0.410 62.685 63.100 -0.008 0.000 1.111 56 P CB 0.289 31.984 31.700 -0.008 0.000 1.795 57 L N 0.165 121.384 121.223 -0.007 0.000 2.375 57 L HA 0.376 4.716 4.340 0.000 0.000 0.271 57 L C 0.989 177.856 176.870 -0.006 0.000 1.107 57 L CA -1.017 53.819 54.840 -0.007 0.000 0.806 57 L CB 0.451 42.506 42.059 -0.006 0.000 1.146 57 L HN 0.083 nan 8.230 nan 0.000 0.447 58 E N 1.414 121.611 120.200 -0.006 0.000 2.608 58 E HA -0.047 4.303 4.350 0.000 0.000 0.259 58 E C -0.646 175.951 176.600 -0.005 0.000 0.951 58 E CA 0.273 56.670 56.400 -0.005 0.000 0.945 58 E CB 0.365 30.062 29.700 -0.005 0.000 0.916 58 E HN 0.481 nan 8.360 nan 0.000 0.477 59 T N 4.638 119.190 114.554 -0.005 0.000 2.761 59 T HA 0.319 4.669 4.350 0.000 0.000 0.287 59 T C 0.031 174.729 174.700 -0.005 0.000 0.931 59 T CA 0.235 62.332 62.100 -0.004 0.000 1.164 59 T CB 0.248 69.114 68.868 -0.004 0.000 0.876 59 T HN 0.583 nan 8.240 nan 0.000 0.534 60 A N 3.755 126.572 122.820 -0.005 0.000 2.567 60 A HA 0.495 4.815 4.320 0.000 0.000 0.240 60 A C 1.013 178.594 177.584 -0.005 0.000 1.053 60 A CA -0.466 51.568 52.037 -0.005 0.000 0.755 60 A CB -0.223 18.774 19.000 -0.004 0.000 0.978 60 A HN 1.085 nan 8.150 nan 0.000 0.507 61 A N 3.177 125.994 122.820 -0.005 0.000 2.531 61 A HA 0.352 4.672 4.320 0.000 0.000 0.236 61 A C 1.521 179.102 177.584 -0.005 0.000 1.062 61 A CA 0.450 52.484 52.037 -0.005 0.000 0.760 61 A CB -0.167 18.830 19.000 -0.006 0.000 0.995 61 A HN 1.180 nan 8.150 nan 0.000 0.501 62 S N 1.313 117.011 115.700 -0.005 0.000 2.374 62 S HA -0.016 4.454 4.470 0.000 0.000 0.227 62 S C 1.040 175.637 174.600 -0.005 0.000 1.037 62 S CA 1.696 59.893 58.200 -0.005 0.000 1.024 62 S CB -0.144 63.053 63.200 -0.004 0.000 0.861 62 S HN 1.523 nan 8.310 nan 0.000 0.456 63 A N -0.317 122.499 122.820 -0.006 0.000 3.127 63 A HA 0.771 5.091 4.320 0.000 0.000 0.319 63 A C 0.604 178.184 177.584 -0.007 0.000 1.104 63 A CA -0.003 52.030 52.037 -0.006 0.000 0.802 63 A CB 0.415 19.411 19.000 -0.006 0.000 1.193 63 A HN 0.257 nan 8.150 nan 0.000 0.479 64 A N 0.253 123.069 122.820 -0.007 0.000 2.169 64 A HA 0.436 4.756 4.320 0.000 0.000 0.212 64 A C 1.888 179.467 177.584 -0.009 0.000 1.153 64 A CA 1.582 53.614 52.037 -0.008 0.000 0.756 64 A CB -0.028 18.967 19.000 -0.007 0.000 0.813 64 A HN 1.402 nan 8.150 nan 0.000 0.471 65 A N -1.065 121.750 122.820 -0.008 0.000 1.956 65 A HA 0.178 4.498 4.320 0.000 0.000 0.212 65 A C 2.211 179.789 177.584 -0.010 0.000 1.188 65 A CA 1.368 53.400 52.037 -0.009 0.000 0.675 65 A CB -0.315 18.681 19.000 -0.008 0.000 0.845 65 A HN 0.346 nan 8.150 nan 0.000 0.455 66 S N -0.052 115.642 115.700 -0.009 0.000 2.446 66 S HA 0.164 4.634 4.470 0.000 0.000 0.225 66 S C 2.073 176.667 174.600 -0.011 0.000 1.016 66 S CA 0.821 59.015 58.200 -0.010 0.000 0.943 66 S CB -0.036 63.159 63.200 -0.008 0.000 0.786 66 S HN 0.704 nan 8.310 nan 0.000 0.508 67 A N 1.222 124.035 122.820 -0.011 0.000 1.975 67 A HA 0.458 4.778 4.320 0.000 0.000 0.215 67 A C 2.167 179.742 177.584 -0.015 0.000 1.170 67 A CA 1.011 53.041 52.037 -0.012 0.000 0.656 67 A CB -0.649 18.345 19.000 -0.011 0.000 0.821 67 A HN 0.452 nan 8.150 nan 0.000 0.449 68 A N -0.419 122.393 122.820 -0.014 0.000 2.119 68 A HA 0.347 4.667 4.320 0.000 0.000 0.217 68 A C 2.159 179.731 177.584 -0.019 0.000 1.153 68 A CA 1.508 53.535 52.037 -0.016 0.000 0.692 68 A CB -0.477 18.515 19.000 -0.014 0.000 0.799 68 A HN 0.843 nan 8.150 nan 0.000 0.458 69 A N -0.677 122.131 122.820 -0.018 0.000 1.997 69 A HA 0.472 4.792 4.320 0.000 0.000 0.212 69 A C 2.302 179.872 177.584 -0.024 0.000 1.178 69 A CA 1.188 53.213 52.037 -0.021 0.000 0.698 69 A CB -0.560 18.430 19.000 -0.017 0.000 0.842 69 A HN 0.802 nan 8.150 nan 0.000 0.458 70 A N -0.879 121.927 122.820 -0.022 0.000 1.929 70 A HA 0.007 4.327 4.320 0.000 0.000 0.216 70 A C 2.160 179.726 177.584 -0.030 0.000 1.176 70 A CA 2.050 54.072 52.037 -0.024 0.000 0.628 70 A CB -0.845 18.144 19.000 -0.019 0.000 0.816 70 A HN 0.348 nan 8.150 nan 0.000 0.444 71 T N -0.185 114.352 114.554 -0.029 0.000 3.043 71 T HA 0.199 4.549 4.350 0.000 0.000 0.263 71 T C 2.107 176.781 174.700 -0.043 0.000 1.094 71 T CA 0.924 63.004 62.100 -0.033 0.000 1.127 71 T CB -0.129 68.723 68.868 -0.027 0.000 0.905 71 T HN 0.524 nan 8.240 nan 0.000 0.490 72 A N 1.967 124.763 122.820 -0.040 0.000 1.898 72 A HA -0.015 4.305 4.320 0.000 0.000 0.216 72 A C 2.251 179.797 177.584 -0.063 0.000 1.181 72 A CA 0.952 52.961 52.037 -0.046 0.000 0.620 72 A CB -0.311 18.667 19.000 -0.036 0.000 0.819 72 A HN 0.342 nan 8.150 nan 0.000 0.442 73 R N -0.764 119.701 120.500 -0.059 0.000 2.313 73 R HA 0.023 4.363 4.340 0.000 0.000 0.199 73 R C 1.743 177.989 176.300 -0.089 0.000 0.958 73 R CA 0.539 56.596 56.100 -0.071 0.000 1.047 73 R CB -0.076 30.193 30.300 -0.052 0.000 0.955 73 R HN 0.510 nan 8.270 nan 0.000 0.481 74 G N 0.797 109.548 108.800 -0.083 0.000 2.833 74 G HA2 -0.032 3.928 3.960 0.000 0.000 0.210 74 G HA3 -0.032 3.928 3.960 0.000 0.000 0.210 74 G C 1.191 176.023 174.900 -0.113 0.000 1.139 74 G CA -0.128 44.919 45.100 -0.087 0.000 0.771 74 G HN 0.265 nan 8.290 nan 0.000 0.535 75 I N 0.025 120.526 120.570 -0.115 0.000 3.883 75 I HA 0.226 4.396 4.170 0.000 0.000 0.326 75 I C 1.768 177.767 176.117 -0.197 0.000 1.283 75 I CA 0.111 61.336 61.300 -0.126 0.000 1.161 75 I CB 0.426 38.376 38.000 -0.083 0.000 1.012 75 I HN -0.030 nan 8.210 nan 0.000 0.421 76 V N -3.792 115.968 119.914 -0.255 0.000 3.431 76 V HA 0.128 4.248 4.120 0.000 0.000 0.253 76 V C 1.977 177.604 176.094 -0.778 0.000 1.184 76 V CA 1.168 63.235 62.300 -0.388 0.000 1.104 76 V CB -0.626 31.050 31.823 -0.245 0.000 0.799 76 V HN 0.435 nan 8.190 nan 0.000 0.462 77 T N -0.035 114.180 114.554 -0.565 0.000 3.035 77 T HA -0.050 4.300 4.350 0.000 0.000 0.259 77 T C 1.503 175.877 174.700 -0.543 0.000 1.078 77 T CA 1.552 63.302 62.100 -0.584 0.000 1.132 77 T CB -0.308 68.421 68.868 -0.232 0.000 0.900 77 T HN 0.499 nan 8.240 nan 0.000 0.480 78 D N -0.263 119.913 120.400 -0.372 0.000 2.183 78 D HA 0.075 4.715 4.640 0.000 0.000 0.203 78 D C 1.077 177.313 176.300 -0.108 0.000 0.969 78 D CA 0.592 54.493 54.000 -0.164 0.000 0.842 78 D CB -0.099 40.639 40.800 -0.104 0.000 0.957 78 D HN 0.509 nan 8.370 nan 0.000 0.484 79 F N -0.590 119.271 119.950 -0.147 0.000 2.575 79 F HA -0.393 4.134 4.527 0.000 0.000 0.673 79 F C 1.195 176.831 175.800 -0.273 0.000 0.487 79 F CA 1.310 59.186 58.000 -0.206 0.000 0.705 79 F CB -1.418 37.425 39.000 -0.260 0.000 1.604 79 F HN 0.244 nan 8.300 nan 0.000 0.262 80 A N -1.243 121.447 122.820 -0.216 0.000 4.450 80 A HA 0.210 4.530 4.320 0.000 0.000 0.571 80 A C -0.683 176.540 177.584 -0.603 0.000 1.076 80 A CA 0.338 52.208 52.037 -0.279 0.000 0.392 80 A CB -1.368 17.592 19.000 -0.067 0.000 3.263 80 A HN 0.817 nan 8.150 nan 0.000 0.496 81 F N -1.252 118.731 119.950 0.055 0.000 2.576 81 F HA 0.662 5.189 4.527 0.000 0.000 0.313 81 F C 0.553 176.369 175.800 0.027 0.000 1.078 81 F CA -0.742 57.279 58.000 0.036 0.000 0.921 81 F CB 1.637 40.653 39.000 0.027 0.000 1.232 81 F HN 0.666 nan 8.300 nan 0.000 0.459 82 L N 1.166 122.509 121.223 0.200 0.000 2.453 82 L HA 0.250 4.590 4.340 0.000 0.000 0.261 82 L C 1.031 177.963 176.870 0.103 0.000 1.179 82 L CA -0.102 54.807 54.840 0.114 0.000 0.813 82 L CB 0.899 43.006 42.059 0.079 0.000 1.110 82 L HN 0.730 nan 8.230 nan 0.000 0.466 83 S N 0.579 116.319 115.700 0.068 0.000 2.496 83 S HA 0.034 4.504 4.470 0.000 0.000 0.224 83 S C -1.086 173.535 174.600 0.036 0.000 0.996 83 S CA 0.350 58.579 58.200 0.049 0.000 0.927 83 S CB -0.352 62.871 63.200 0.038 0.000 0.774 83 S HN 0.609 nan 8.310 nan 0.000 0.524 84 P HA 0.182 nan 4.420 nan 0.000 0.216 84 P C 0.711 178.026 177.300 0.026 0.000 1.151 84 P CA 0.486 63.601 63.100 0.026 0.000 0.863 84 P CB -0.091 31.624 31.700 0.025 0.000 0.790 85 L N -0.741 120.505 121.223 0.038 0.000 3.084 85 L HA -0.020 4.320 4.340 0.000 0.000 0.266 85 L C 1.394 178.278 176.870 0.023 0.000 1.149 85 L CA 0.457 55.319 54.840 0.037 0.000 0.931 85 L CB -0.926 41.169 42.059 0.062 0.000 1.211 85 L HN 0.038 nan 8.230 nan 0.000 0.428 86 A N -2.235 120.593 122.820 0.013 0.000 1.977 86 A HA 0.112 4.432 4.320 0.000 0.000 0.197 86 A C 2.154 179.734 177.584 -0.006 0.000 1.554 86 A CA 0.234 52.268 52.037 -0.005 0.000 1.037 86 A CB 0.228 19.223 19.000 -0.008 0.000 1.083 86 A HN 0.202 nan 8.150 nan 0.000 0.471 87 S N 0.601 116.301 115.700 0.001 0.000 2.309 87 S HA -0.005 4.465 4.470 0.000 0.000 0.206 87 S C 1.273 175.873 174.600 -0.000 0.000 1.028 87 S CA 1.177 59.377 58.200 -0.000 0.000 0.972 87 S CB -0.231 62.971 63.200 0.003 0.000 0.961 87 S HN 0.424 nan 8.310 nan 0.000 0.449 88 S N 1.946 117.648 115.700 0.003 0.000 3.593 88 S HA 0.323 4.793 4.470 0.000 0.000 0.224 88 S C 1.018 175.619 174.600 0.002 0.000 1.333 88 S CA 0.067 58.269 58.200 0.002 0.000 1.164 88 S CB -0.180 63.022 63.200 0.004 0.000 1.281 88 S HN 0.510 nan 8.310 nan 0.000 0.457 89 A N 1.036 123.855 122.820 -0.001 0.000 2.072 89 A HA 0.355 4.675 4.320 0.000 0.000 0.216 89 A C 2.068 179.650 177.584 -0.003 0.000 1.156 89 A CA 0.899 52.935 52.037 -0.002 0.000 0.701 89 A CB -0.262 18.734 19.000 -0.007 0.000 0.816 89 A HN 0.640 nan 8.150 nan 0.000 0.458 90 A N -1.323 121.495 122.820 -0.003 0.000 2.147 90 A HA 0.246 4.566 4.320 0.000 0.000 0.211 90 A C 2.077 179.659 177.584 -0.002 0.000 1.160 90 A CA 1.242 53.277 52.037 -0.004 0.000 0.781 90 A CB -0.167 18.831 19.000 -0.004 0.000 0.842 90 A HN 0.331 nan 8.150 nan 0.000 0.475 91 S N -0.633 115.067 115.700 -0.001 0.000 2.486 91 S HA 0.058 4.528 4.470 0.000 0.000 0.220 91 S C 1.953 176.554 174.600 0.001 0.000 1.011 91 S CA 0.020 58.220 58.200 -0.000 0.000 0.921 91 S CB -0.055 63.145 63.200 0.000 0.000 0.785 91 S HN 0.469 nan 8.310 nan 0.000 0.517 92 R N 1.002 121.502 120.500 0.001 0.000 2.127 92 R HA 0.226 4.566 4.340 0.000 0.000 0.217 92 R C 2.148 178.449 176.300 0.001 0.000 1.074 92 R CA 0.599 56.700 56.100 0.002 0.000 0.991 92 R CB -0.580 29.723 30.300 0.004 0.000 0.895 92 R HN 0.258 nan 8.270 nan 0.000 0.450 93 S N 0.879 116.579 115.700 0.000 0.000 2.355 93 S HA -0.060 4.410 4.470 0.000 0.000 0.222 93 S C 1.908 176.508 174.600 -0.001 0.000 1.031 93 S CA 1.346 59.545 58.200 -0.001 0.000 0.993 93 S CB -0.025 63.174 63.200 -0.002 0.000 0.859 93 S HN 0.243 nan 8.310 nan 0.000 0.453 94 S N 1.155 116.854 115.700 -0.001 0.000 2.522 94 S HA 0.218 4.688 4.470 0.000 0.000 0.227 94 S C 1.882 176.481 174.600 -0.000 0.000 0.986 94 S CA 0.567 58.767 58.200 -0.001 0.000 0.929 94 S CB -0.104 63.095 63.200 -0.001 0.000 0.769 94 S HN 0.551 nan 8.310 nan 0.000 0.529 95 A N 1.554 124.374 122.820 -0.000 0.000 2.030 95 A HA 0.132 4.452 4.320 0.000 0.000 0.215 95 A C 2.001 179.585 177.584 0.000 0.000 1.164 95 A CA 0.535 52.572 52.037 0.000 0.000 0.697 95 A CB -0.260 18.741 19.000 0.001 0.000 0.827 95 A HN 0.383 nan 8.150 nan 0.000 0.457 96 R N 0.007 120.507 120.500 0.000 0.000 2.073 96 R HA -0.104 4.236 4.340 0.000 0.000 0.229 96 R C 1.260 177.560 176.300 -0.001 0.000 1.120 96 R CA 1.576 57.676 56.100 -0.000 0.000 0.967 96 R CB -0.255 30.045 30.300 -0.000 0.000 0.862 96 R HN 0.475 nan 8.270 nan 0.000 0.436 97 D N 0.365 120.765 120.400 -0.001 0.000 2.144 97 D HA -0.147 4.493 4.640 0.000 0.000 0.200 97 D C 1.157 177.457 176.300 -0.001 0.000 0.978 97 D CA 1.133 55.133 54.000 -0.001 0.000 0.833 97 D CB -0.074 40.725 40.800 -0.001 0.000 0.961 97 D HN 0.245 nan 8.370 nan 0.000 0.470 98 D N 0.350 120.750 120.400 -0.001 0.000 2.178 98 D HA -0.076 4.564 4.640 0.000 0.000 0.202 98 D C 1.911 178.211 176.300 -0.000 0.000 0.974 98 D CA 0.726 54.725 54.000 -0.000 0.000 0.841 98 D CB 0.218 41.018 40.800 -0.000 0.000 0.953 98 D HN 0.017 nan 8.370 nan 0.000 0.478 99 K N 0.016 120.416 120.400 -0.000 0.000 2.243 99 K HA 0.027 4.347 4.320 0.000 0.000 0.201 99 K C 1.897 178.497 176.600 -0.000 0.000 1.051 99 K CA -0.101 56.186 56.287 -0.000 0.000 0.970 99 K CB 0.044 32.544 32.500 0.000 0.000 0.755 99 K HN 0.188 nan 8.250 nan 0.000 0.465 100 L N 0.955 122.177 121.223 -0.001 0.000 2.044 100 L HA -0.080 4.260 4.340 0.000 0.000 0.205 100 L C 2.254 179.124 176.870 -0.001 0.000 1.075 100 L CA 1.708 56.547 54.840 -0.001 0.000 0.747 100 L CB -1.074 40.984 42.059 -0.001 0.000 0.903 100 L HN 0.137 nan 8.230 nan 0.000 0.435 101 T N -0.565 113.989 114.554 -0.001 0.000 2.962 101 T HA -0.068 4.282 4.350 0.000 0.000 0.270 101 T C 1.741 176.441 174.700 -0.001 0.000 1.088 101 T CA 1.150 63.250 62.100 -0.001 0.000 1.127 101 T CB 0.101 68.969 68.868 -0.001 0.000 0.883 101 T HN 0.415 nan 8.240 nan 0.000 0.493 102 A N 0.928 123.748 122.820 -0.001 0.000 1.970 102 A HA 0.210 4.530 4.320 0.000 0.000 0.216 102 A C 2.219 179.802 177.584 -0.000 0.000 1.170 102 A CA 0.641 52.678 52.037 -0.000 0.000 0.645 102 A CB -0.544 18.456 19.000 -0.000 0.000 0.816 102 A HN 0.495 nan 8.150 nan 0.000 0.447 103 L N -0.150 121.073 121.223 -0.000 0.000 2.179 103 L HA 0.031 4.371 4.340 0.000 0.000 0.208 103 L C 1.979 178.849 176.870 -0.001 0.000 1.096 103 L CA 1.289 56.129 54.840 -0.001 0.000 0.779 103 L CB -0.593 41.466 42.059 -0.001 0.000 0.922 103 L HN 0.330 nan 8.230 nan 0.000 0.443 104 L N -0.395 120.828 121.223 -0.001 0.000 2.217 104 L HA -0.080 4.260 4.340 0.000 0.000 0.211 104 L C 2.631 179.500 176.870 -0.001 0.000 1.107 104 L CA 1.145 55.985 54.840 -0.001 0.000 0.783 104 L CB -1.035 41.023 42.059 -0.001 0.000 0.919 104 L HN 0.252 nan 8.230 nan 0.000 0.442 105 A N -0.838 121.982 122.820 -0.001 0.000 2.016 105 A HA -0.108 4.212 4.320 0.000 0.000 0.217 105 A C 2.073 179.657 177.584 -0.000 0.000 1.162 105 A CA 0.688 52.725 52.037 -0.001 0.000 0.662 105 A CB -0.086 18.913 19.000 -0.000 0.000 0.812 105 A HN 0.349 nan 8.150 nan 0.000 0.450 106 Q N -1.176 118.624 119.800 -0.000 0.000 2.424 106 Q HA 0.118 4.458 4.340 0.000 0.000 0.204 106 Q C 1.526 177.526 176.000 -0.000 0.000 0.933 106 Q CA 0.408 56.211 55.803 -0.000 0.000 0.929 106 Q CB 0.151 28.889 28.738 -0.000 0.000 1.037 106 Q HN 0.552 nan 8.270 nan 0.000 0.511 107 L N 0.633 121.856 121.223 -0.001 0.000 2.298 107 L HA 0.018 4.358 4.340 0.000 0.000 0.209 107 L C 1.722 178.592 176.870 -0.001 0.000 1.084 107 L CA 1.366 56.206 54.840 -0.001 0.000 0.816 107 L CB -0.017 42.041 42.059 -0.001 0.000 0.967 107 L HN -0.048 nan 8.230 nan 0.000 0.460 108 D N -1.310 119.090 120.400 -0.001 0.000 2.103 108 D HA -0.142 4.498 4.640 0.000 0.000 0.199 108 D C 2.137 178.437 176.300 -0.000 0.000 0.978 108 D CA 1.299 55.299 54.000 -0.001 0.000 0.829 108 D CB 0.355 41.155 40.800 -0.001 0.000 0.981 108 D HN 0.240 nan 8.370 nan 0.000 0.464 109 S N -0.427 115.272 115.700 -0.000 0.000 2.428 109 S HA -0.021 4.449 4.470 0.000 0.000 0.230 109 S C 1.931 176.530 174.600 -0.000 0.000 1.014 109 S CA 0.231 58.431 58.200 -0.000 0.000 0.957 109 S CB -0.135 63.065 63.200 -0.000 0.000 0.784 109 S HN 0.320 nan 8.310 nan 0.000 0.499 110 L N 1.418 122.641 121.223 -0.000 0.000 2.093 110 L HA -0.089 4.251 4.340 0.000 0.000 0.208 110 L C 2.431 179.301 176.870 -0.000 0.000 1.085 110 L CA 1.862 56.702 54.840 -0.000 0.000 0.755 110 L CB -0.677 41.382 42.059 -0.000 0.000 0.904 110 L HN 0.435 nan 8.230 nan 0.000 0.435 111 T N -3.425 111.129 114.554 -0.000 0.000 2.951 111 T HA -0.125 4.225 4.350 0.000 0.000 0.268 111 T C 1.975 176.675 174.700 -0.000 0.000 1.073 111 T CA 0.741 62.841 62.100 -0.000 0.000 1.134 111 T CB -0.376 68.491 68.868 -0.000 0.000 0.884 111 T HN 0.343 nan 8.240 nan 0.000 0.479 112 R N 0.933 121.433 120.500 -0.000 0.000 2.148 112 R HA 0.091 4.431 4.340 0.000 0.000 0.223 112 R C 2.460 178.760 176.300 -0.000 0.000 1.088 112 R CA 1.119 57.218 56.100 -0.000 0.000 0.985 112 R CB -0.045 30.254 30.300 -0.000 0.000 0.880 112 R HN 0.587 nan 8.270 nan 0.000 0.451 113 E N 0.089 120.289 120.200 -0.000 0.000 2.230 113 E HA -0.101 4.249 4.350 0.000 0.000 0.192 113 E C 1.492 178.092 176.600 -0.000 0.000 0.987 113 E CA 0.395 56.795 56.400 -0.000 0.000 0.841 113 E CB 0.204 29.904 29.700 -0.000 0.000 0.783 113 E HN 0.071 nan 8.360 nan 0.000 0.481 114 L N 1.195 122.418 121.223 -0.000 0.000 2.375 114 L HA 0.041 4.381 4.340 0.000 0.000 0.215 114 L C 1.607 178.477 176.870 -0.000 0.000 1.108 114 L CA 1.122 55.962 54.840 -0.000 0.000 0.830 114 L CB -0.258 41.801 42.059 -0.000 0.000 0.959 114 L HN 0.036 nan 8.230 nan 0.000 0.457 115 N N -0.478 118.222 118.700 -0.000 0.000 2.216 115 N HA -0.131 4.609 4.740 0.000 0.000 0.183 115 N C 1.816 177.326 175.510 -0.000 0.000 1.017 115 N CA 1.671 54.721 53.050 -0.000 0.000 0.861 115 N CB 0.287 38.773 38.487 -0.000 0.000 0.986 115 N HN 0.379 nan 8.380 nan 0.000 0.428 116 V N -1.106 118.808 119.914 -0.000 0.000 2.548 116 V HA -0.048 4.072 4.120 0.000 0.000 0.249 116 V C 2.276 178.370 176.094 -0.000 0.000 1.055 116 V CA 0.997 63.297 62.300 -0.000 0.000 1.065 116 V CB -0.690 31.133 31.823 -0.000 0.000 0.681 116 V HN -0.020 nan 8.190 nan 0.000 0.462 117 V N 0.543 120.457 119.914 -0.000 0.000 2.515 117 V HA -0.180 3.940 4.120 0.000 0.000 0.250 117 V C 2.841 178.935 176.094 -0.000 0.000 1.058 117 V CA 2.235 64.535 62.300 -0.000 0.000 1.064 117 V CB -0.368 31.455 31.823 -0.000 0.000 0.675 117 V HN 0.675 nan 8.190 nan 0.000 0.461 118 S N -0.703 114.997 115.700 -0.000 0.000 2.345 118 S HA -0.202 4.268 4.470 0.000 0.000 0.219 118 S C 2.041 176.641 174.600 -0.000 0.000 1.031 118 S CA 1.506 59.706 58.200 -0.000 0.000 0.984 118 S CB -0.136 63.064 63.200 -0.000 0.000 0.874 118 S HN 0.664 nan 8.310 nan 0.000 0.451 119 Q N 0.190 119.990 119.800 -0.000 0.000 2.124 119 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 119 Q C 2.210 178.210 176.000 -0.000 0.000 0.977 119 Q CA 1.248 57.051 55.803 -0.000 0.000 0.850 119 Q CB -0.188 28.550 28.738 -0.000 0.000 0.901 119 Q HN 0.660 nan 8.270 nan 0.000 0.429 120 Q N -0.135 119.665 119.800 -0.000 0.000 2.432 120 Q HA 0.043 4.383 4.340 0.000 0.000 0.205 120 Q C 1.742 177.741 176.000 -0.000 0.000 0.945 120 Q CA 0.332 56.135 55.803 -0.000 0.000 0.924 120 Q CB 0.346 29.084 28.738 -0.000 0.000 1.016 120 Q HN 0.339 nan 8.270 nan 0.000 0.503 121 L N -0.271 120.952 121.223 -0.000 0.000 2.408 121 L HA 0.066 4.406 4.340 0.000 0.000 0.215 121 L C 1.676 178.546 176.870 -0.000 0.000 1.081 121 L CA 0.244 55.084 54.840 -0.000 0.000 0.840 121 L CB 0.340 42.399 42.059 -0.000 0.000 1.002 121 L HN 0.204 nan 8.230 nan 0.000 0.468 122 L N -0.727 120.495 121.223 -0.000 0.000 2.313 122 L HA -0.107 4.233 4.340 0.000 0.000 0.214 122 L C 1.547 178.417 176.870 -0.000 0.000 1.119 122 L CA 0.433 55.273 54.840 -0.000 0.000 0.809 122 L CB -0.325 41.734 42.059 -0.000 0.000 0.933 122 L HN 0.187 nan 8.230 nan 0.000 0.449 123 D N 0.304 120.704 120.400 -0.000 0.000 2.310 123 D HA -0.104 4.536 4.640 0.000 0.000 0.212 123 D C 2.054 178.354 176.300 -0.000 0.000 0.965 123 D CA 0.815 54.815 54.000 -0.000 0.000 0.879 123 D CB 0.144 40.944 40.800 -0.000 0.000 0.921 123 D HN 0.305 nan 8.370 nan 0.000 0.510 124 L 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