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 2ozb_1_D DATA FIRST_RESID 4 DATA SEQUENCE ADVNPKAYPL ADAHLTKKLL DLVQQSCNYK QLRKGANEAT KTLNRGISEF DATA SEQUENCE IVMAADAEPL EIILHLPLLC EDKNVPYVFV RSKQALGRAC GVSRPVIACS DATA SEQUENCE VTIKEGSQLK QQIQSIQQSI ERLLV 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.585 177.584 0.002 0.000 1.274 4 A CA 0.000 52.039 52.037 0.004 0.000 0.836 4 A CB 0.000 19.000 19.000 0.001 0.000 0.831 5 D N -1.033 119.366 120.400 -0.003 0.000 3.205 5 D HA 0.025 4.665 4.640 0.000 0.000 0.227 5 D C -0.725 175.572 176.300 -0.005 0.000 1.171 5 D CA 1.444 55.442 54.000 -0.005 0.000 0.929 5 D CB -0.874 39.925 40.800 -0.001 0.000 0.900 5 D HN 0.967 nan 8.370 nan 0.000 0.404 6 V N 1.943 121.849 119.914 -0.013 0.000 2.638 6 V HA 0.309 4.429 4.120 0.000 0.000 0.306 6 V C 0.466 176.537 176.094 -0.040 0.000 1.052 6 V CA -1.108 61.179 62.300 -0.021 0.000 0.885 6 V CB 2.057 33.869 31.823 -0.017 0.000 0.999 6 V HN 0.416 nan 8.190 nan 0.000 0.424 7 N N 6.708 125.379 118.700 -0.048 0.000 2.301 7 N HA -0.002 4.738 4.740 0.000 0.000 0.267 7 N C -1.371 174.090 175.510 -0.082 0.000 1.304 7 N CA -0.735 52.280 53.050 -0.059 0.000 0.851 7 N CB 1.505 39.954 38.487 -0.064 0.000 1.070 7 N HN 0.389 nan 8.380 nan 0.000 0.483 8 P HA -0.069 nan 4.420 nan 0.000 0.230 8 P C 0.486 177.750 177.300 -0.059 0.000 1.158 8 P CA 1.043 64.093 63.100 -0.083 0.000 0.769 8 P CB 0.320 31.967 31.700 -0.089 0.000 0.807 9 K N -0.020 120.357 120.400 -0.040 0.000 2.439 9 K HA 0.101 4.421 4.320 0.000 0.000 0.197 9 K C 1.106 177.652 176.600 -0.090 0.000 1.041 9 K CA 0.374 56.675 56.287 0.023 0.000 0.970 9 K CB -0.078 32.426 32.500 0.007 0.000 0.773 9 K HN 0.028 nan 8.250 nan 0.000 0.479 10 A N 1.622 124.240 122.820 -0.337 0.000 3.078 10 A HA 0.217 4.537 4.320 0.000 0.000 0.279 10 A C -0.764 176.470 177.584 -0.584 0.000 1.594 10 A CA -0.490 50.894 52.037 -1.088 0.000 1.301 10 A CB -0.781 17.678 19.000 -0.903 0.000 1.162 10 A HN 0.339 nan 8.150 nan 0.000 0.585 11 Y N -0.275 119.812 120.300 -0.356 0.000 2.562 11 Y HA 0.803 5.353 4.550 0.000 0.000 0.345 11 Y C -3.039 173.065 175.900 0.341 0.000 1.045 11 Y CA -2.914 55.214 58.100 0.048 0.000 1.028 11 Y CB 1.351 39.814 38.460 0.006 0.000 1.297 11 Y HN 0.203 nan 8.280 nan 0.000 0.463 12 P HA 0.161 nan 4.420 nan 0.000 0.275 12 P C -1.214 176.249 177.300 0.272 0.000 1.227 12 P CA -0.155 63.064 63.100 0.198 0.000 0.781 12 P CB 1.886 33.615 31.700 0.050 0.000 0.906 13 L N 3.041 124.394 121.223 0.217 0.000 2.264 13 L HA 0.561 4.901 4.340 0.000 0.000 0.289 13 L C 0.015 176.958 176.870 0.122 0.000 1.044 13 L CA -0.787 54.164 54.840 0.185 0.000 0.807 13 L CB 0.645 42.780 42.059 0.127 0.000 1.192 13 L HN 0.491 nan 8.230 nan 0.000 0.425 14 A N 3.766 126.655 122.820 0.114 0.000 2.477 14 A HA 0.381 4.701 4.320 0.000 0.000 0.246 14 A C -0.106 177.519 177.584 0.068 0.000 1.078 14 A CA -0.245 51.836 52.037 0.073 0.000 0.770 14 A CB -0.317 18.721 19.000 0.063 0.000 1.011 14 A HN 0.835 nan 8.150 nan 0.000 0.494 15 D N 1.871 122.306 120.400 0.058 0.000 2.414 15 D HA 0.356 4.996 4.640 0.000 0.000 0.251 15 D C 1.257 177.601 176.300 0.073 0.000 1.252 15 D CA 0.135 54.171 54.000 0.060 0.000 0.999 15 D CB 0.328 41.160 40.800 0.053 0.000 1.093 15 D HN 0.463 nan 8.370 nan 0.000 0.515 16 A N -0.275 122.586 122.820 0.068 0.000 1.927 16 A HA -0.320 4.000 4.320 0.000 0.000 0.220 16 A C 2.207 179.833 177.584 0.071 0.000 1.185 16 A CA 2.477 54.548 52.037 0.057 0.000 0.639 16 A CB -1.470 17.555 19.000 0.041 0.000 0.820 16 A HN 0.853 nan 8.150 nan 0.000 0.451 17 H N -1.548 117.525 119.070 0.006 0.000 2.299 17 H HA -0.031 4.525 4.556 0.000 0.000 0.302 17 H C 1.924 177.249 175.328 -0.004 0.000 1.078 17 H CA 1.525 57.573 56.048 0.000 0.000 1.323 17 H CB -0.093 29.667 29.762 -0.004 0.000 1.381 17 H HN 0.357 nan 8.280 nan 0.000 0.498 18 L N 0.215 121.560 121.223 0.203 0.000 2.141 18 L HA -0.118 4.222 4.340 0.000 0.000 0.209 18 L C 2.154 179.063 176.870 0.066 0.000 1.094 18 L CA 1.780 56.684 54.840 0.107 0.000 0.763 18 L CB -0.690 41.389 42.059 0.035 0.000 0.908 18 L HN 0.285 nan 8.230 nan 0.000 0.437 19 T N -0.478 114.114 114.554 0.063 0.000 2.684 19 T HA -0.269 4.081 4.350 0.000 0.000 0.267 19 T C 1.865 176.587 174.700 0.037 0.000 1.036 19 T CA 1.880 64.010 62.100 0.049 0.000 1.148 19 T CB -0.203 68.695 68.868 0.051 0.000 0.863 19 T HN 0.278 nan 8.240 nan 0.000 0.436 20 K N 1.049 121.461 120.400 0.021 0.000 2.032 20 K HA -0.140 4.180 4.320 0.000 0.000 0.209 20 K C 2.183 178.788 176.600 0.009 0.000 1.048 20 K CA 1.495 57.779 56.287 -0.005 0.000 0.927 20 K CB -0.059 32.401 32.500 -0.067 0.000 0.712 20 K HN 0.128 nan 8.250 nan 0.000 0.441 21 K N 0.015 120.432 120.400 0.029 0.000 2.009 21 K HA -0.132 4.188 4.320 0.000 0.000 0.210 21 K C 1.935 178.550 176.600 0.026 0.000 1.049 21 K CA 1.444 57.750 56.287 0.031 0.000 0.929 21 K CB -0.362 32.164 32.500 0.044 0.000 0.714 21 K HN 0.005 nan 8.250 nan 0.000 0.440 22 L N 0.894 122.130 121.223 0.023 0.000 1.990 22 L HA -0.198 4.142 4.340 0.000 0.000 0.213 22 L C 2.073 178.991 176.870 0.079 0.000 1.072 22 L CA 1.726 56.591 54.840 0.041 0.000 0.755 22 L CB -0.864 41.218 42.059 0.038 0.000 0.889 22 L HN 0.215 nan 8.230 nan 0.000 0.432 23 L N -1.107 120.152 121.223 0.060 0.000 2.083 23 L HA -0.214 4.126 4.340 0.000 0.000 0.209 23 L C 2.186 179.090 176.870 0.057 0.000 1.083 23 L CA 1.015 55.890 54.840 0.058 0.000 0.752 23 L CB -0.709 41.376 42.059 0.043 0.000 0.899 23 L HN 0.259 nan 8.230 nan 0.000 0.433 24 D N 0.117 120.546 120.400 0.048 0.000 2.117 24 D HA -0.179 4.461 4.640 0.000 0.000 0.197 24 D C 2.051 178.391 176.300 0.067 0.000 0.987 24 D CA 0.984 55.013 54.000 0.048 0.000 0.829 24 D CB -0.204 40.617 40.800 0.034 0.000 0.961 24 D HN 0.082 nan 8.370 nan 0.000 0.460 25 L N 0.650 121.921 121.223 0.081 0.000 2.017 25 L HA -0.126 4.214 4.340 0.000 0.000 0.208 25 L C 2.266 179.212 176.870 0.127 0.000 1.073 25 L CA 1.258 56.164 54.840 0.111 0.000 0.745 25 L CB -0.683 41.463 42.059 0.144 0.000 0.894 25 L HN -0.102 nan 8.230 nan 0.000 0.432 26 V N -0.303 119.690 119.914 0.131 0.000 2.278 26 V HA -0.417 3.703 4.120 0.000 0.000 0.251 26 V C 2.649 178.784 176.094 0.068 0.000 1.062 26 V CA 2.261 64.617 62.300 0.093 0.000 1.038 26 V CB -0.635 31.237 31.823 0.082 0.000 0.646 26 V HN 0.669 nan 8.190 nan 0.000 0.447 27 Q N -0.882 118.958 119.800 0.067 0.000 2.084 27 Q HA -0.263 4.077 4.340 0.000 0.000 0.202 27 Q C 2.348 178.396 176.000 0.081 0.000 0.978 27 Q CA 1.954 57.792 55.803 0.058 0.000 0.844 27 Q CB -0.092 28.675 28.738 0.048 0.000 0.898 27 Q HN 0.700 nan 8.270 nan 0.000 0.426 28 Q N -0.618 119.248 119.800 0.109 0.000 2.079 28 Q HA -0.109 4.231 4.340 0.000 0.000 0.200 28 Q C 2.310 178.453 176.000 0.237 0.000 0.974 28 Q CA 1.448 57.360 55.803 0.182 0.000 0.840 28 Q CB 0.019 28.856 28.738 0.165 0.000 0.898 28 Q HN 0.298 nan 8.270 nan 0.000 0.430 29 S N 0.588 116.374 115.700 0.144 0.000 2.383 29 S HA -0.204 4.266 4.470 0.000 0.000 0.229 29 S C 2.078 176.737 174.600 0.098 0.000 1.030 29 S CA 1.158 59.423 58.200 0.109 0.000 1.002 29 S CB -0.493 62.727 63.200 0.034 0.000 0.829 29 S HN 0.546 nan 8.310 nan 0.000 0.467 30 C N 2.355 121.697 119.300 0.070 0.000 2.425 30 C HA -0.074 4.386 4.460 0.000 0.000 0.277 30 C C 2.173 177.181 174.990 0.030 0.000 1.280 30 C CA 1.047 60.088 59.018 0.038 0.000 1.744 30 C CB -1.866 25.889 27.740 0.025 0.000 1.989 30 C HN 0.638 nan 8.230 nan 0.000 0.491 31 N N -1.469 117.255 118.700 0.041 0.000 2.270 31 N HA -0.058 4.682 4.740 0.000 0.000 0.181 31 N C 0.783 176.191 175.510 -0.170 0.000 1.016 31 N CA 1.187 54.195 53.050 -0.070 0.000 0.870 31 N CB -0.213 38.208 38.487 -0.111 0.000 0.979 31 N HN 0.600 nan 8.380 nan 0.000 0.431 32 Y N 1.167 121.466 120.300 -0.002 0.000 2.462 32 Y HA 0.200 4.750 4.550 0.000 0.000 0.293 32 Y C -0.102 175.793 175.900 -0.009 0.000 1.195 32 Y CA -0.033 58.065 58.100 -0.003 0.000 1.276 32 Y CB -0.066 38.394 38.460 0.000 0.000 1.082 32 Y HN -0.167 nan 8.280 nan 0.000 0.514 33 K N 1.016 121.456 120.400 0.068 0.000 3.419 33 K HA -0.314 4.006 4.320 0.000 0.000 0.272 33 K C 0.237 176.861 176.600 0.040 0.000 0.973 33 K CA 0.801 57.107 56.287 0.032 0.000 0.749 33 K CB -1.464 31.043 32.500 0.011 0.000 1.403 33 K HN 0.555 nan 8.250 nan 0.000 0.456 34 Q N 0.475 120.301 119.800 0.042 0.000 2.055 34 Q HA 0.234 4.575 4.340 0.000 0.000 0.226 34 Q C -1.224 174.759 176.000 -0.028 0.000 0.805 34 Q CA -0.298 55.515 55.803 0.017 0.000 1.072 34 Q CB 0.650 29.415 28.738 0.045 0.000 1.219 34 Q HN 0.347 nan 8.270 nan 0.000 0.451 35 L N 0.396 121.603 121.223 -0.027 0.000 2.408 35 L HA 0.602 4.942 4.340 0.000 0.000 0.268 35 L C -1.607 175.236 176.870 -0.046 0.000 0.986 35 L CA -0.325 54.484 54.840 -0.052 0.000 0.820 35 L CB 1.750 43.791 42.059 -0.030 0.000 1.303 35 L HN -0.042 nan 8.230 nan 0.000 0.411 36 R N 3.878 124.341 120.500 -0.062 0.000 2.494 36 R HA 0.558 4.898 4.340 0.000 0.000 0.305 36 R C -1.134 175.141 176.300 -0.042 0.000 0.959 36 R CA -0.950 55.122 56.100 -0.045 0.000 0.864 36 R CB 1.919 32.191 30.300 -0.045 0.000 1.159 36 R HN 0.530 nan 8.270 nan 0.000 0.446 37 K N 1.173 121.558 120.400 -0.025 0.000 2.307 37 K HA 0.656 4.976 4.320 0.000 0.000 0.263 37 K C -0.276 176.318 176.600 -0.010 0.000 0.973 37 K CA -0.585 55.691 56.287 -0.018 0.000 0.846 37 K CB 2.117 34.611 32.500 -0.010 0.000 1.100 37 K HN 0.821 nan 8.250 nan 0.000 0.438 38 G N 0.986 109.781 108.800 -0.008 0.000 2.592 38 G HA2 0.128 4.088 3.960 0.000 0.000 0.685 38 G HA3 0.128 4.088 3.960 0.000 0.000 0.685 38 G C 0.347 175.252 174.900 0.007 0.000 1.278 38 G CA -0.484 44.618 45.100 0.003 0.000 0.822 38 G HN 0.531 nan 8.290 nan 0.000 0.652 39 A N 1.285 124.121 122.820 0.026 0.000 1.908 39 A HA -0.090 4.230 4.320 0.000 0.000 0.218 39 A C 2.303 179.932 177.584 0.076 0.000 1.181 39 A CA 2.361 54.431 52.037 0.055 0.000 0.627 39 A CB -0.422 18.642 19.000 0.107 0.000 0.818 39 A HN 0.777 nan 8.150 nan 0.000 0.445 40 N N -0.061 118.671 118.700 0.052 0.000 2.104 40 N HA -0.162 4.578 4.740 0.000 0.000 0.190 40 N C 1.675 177.201 175.510 0.027 0.000 1.024 40 N CA 1.719 54.793 53.050 0.040 0.000 0.853 40 N CB -0.353 38.143 38.487 0.015 0.000 1.008 40 N HN 0.687 nan 8.380 nan 0.000 0.424 41 E N 0.661 120.868 120.200 0.010 0.000 2.112 41 E HA 0.018 4.368 4.350 0.000 0.000 0.190 41 E C 2.045 178.638 176.600 -0.013 0.000 0.979 41 E CA 0.642 57.040 56.400 -0.004 0.000 0.814 41 E CB -0.056 29.637 29.700 -0.011 0.000 0.762 41 E HN 0.300 nan 8.360 nan 0.000 0.460 42 A N 1.199 124.008 122.820 -0.019 0.000 1.892 42 A HA -0.257 4.063 4.320 0.000 0.000 0.218 42 A C 2.398 179.962 177.584 -0.034 0.000 1.188 42 A CA 2.265 54.276 52.037 -0.044 0.000 0.631 42 A CB -1.160 17.803 19.000 -0.061 0.000 0.822 42 A HN 0.204 nan 8.150 nan 0.000 0.447 43 T N -0.213 114.348 114.554 0.011 0.000 2.684 43 T HA -0.177 4.173 4.350 0.000 0.000 0.267 43 T C 1.948 176.659 174.700 0.018 0.000 1.036 43 T CA 1.931 64.058 62.100 0.044 0.000 1.148 43 T CB -0.244 68.719 68.868 0.158 0.000 0.863 43 T HN 0.563 nan 8.240 nan 0.000 0.436 44 K N 0.704 121.111 120.400 0.011 0.000 2.103 44 K HA -0.112 4.208 4.320 0.000 0.000 0.207 44 K C 2.714 179.308 176.600 -0.012 0.000 1.048 44 K CA 1.736 58.024 56.287 0.000 0.000 0.930 44 K CB -0.342 32.157 32.500 -0.002 0.000 0.716 44 K HN 0.555 nan 8.250 nan 0.000 0.444 45 T N -0.980 113.560 114.554 -0.023 0.000 2.904 45 T HA -0.015 4.335 4.350 0.000 0.000 0.267 45 T C 1.839 176.519 174.700 -0.033 0.000 1.059 45 T CA 0.660 62.740 62.100 -0.034 0.000 1.137 45 T CB -0.205 68.631 68.868 -0.052 0.000 0.879 45 T HN 0.051 nan 8.240 nan 0.000 0.467 46 L N 1.025 122.228 121.223 -0.034 0.000 2.072 46 L HA 0.008 4.348 4.340 0.000 0.000 0.205 46 L C 2.924 179.784 176.870 -0.016 0.000 1.079 46 L CA 1.083 55.904 54.840 -0.031 0.000 0.752 46 L CB -0.642 41.388 42.059 -0.047 0.000 0.906 46 L HN 0.233 nan 8.230 nan 0.000 0.436 47 N N 0.542 119.236 118.700 -0.009 0.000 2.149 47 N HA -0.168 4.572 4.740 0.000 0.000 0.188 47 N C 1.796 177.304 175.510 -0.004 0.000 1.019 47 N CA 1.280 54.330 53.050 -0.002 0.000 0.857 47 N CB -0.152 38.338 38.487 0.005 0.000 0.997 47 N HN 0.326 nan 8.380 nan 0.000 0.426 48 R N -0.304 120.192 120.500 -0.008 0.000 2.310 48 R HA 0.131 4.471 4.340 0.000 0.000 0.202 48 R C 0.834 177.129 176.300 -0.009 0.000 0.933 48 R CA 0.402 56.498 56.100 -0.008 0.000 1.054 48 R CB 0.179 30.473 30.300 -0.010 0.000 0.985 48 R HN 0.157 nan 8.270 nan 0.000 0.489 49 G N 2.262 111.056 108.800 -0.010 0.000 2.221 49 G HA2 -0.244 3.716 3.960 0.000 0.000 0.265 49 G HA3 -0.244 3.716 3.960 0.000 0.000 0.265 49 G C 0.439 175.332 174.900 -0.011 0.000 1.041 49 G CA 0.601 45.696 45.100 -0.008 0.000 0.807 49 G HN 0.542 nan 8.290 nan 0.000 0.502 50 I N -2.534 118.024 120.570 -0.019 0.000 3.856 50 I HA 0.622 4.792 4.170 0.000 0.000 0.330 50 I C 0.416 176.509 176.117 -0.039 0.000 1.546 50 I CA -0.126 61.160 61.300 -0.024 0.000 1.132 50 I CB 0.941 38.928 38.000 -0.023 0.000 1.157 50 I HN 0.119 nan 8.210 nan 0.000 0.440 51 S N 1.297 116.973 115.700 -0.041 0.000 2.433 51 S HA 0.335 4.805 4.470 0.000 0.000 0.310 51 S C 1.051 175.621 174.600 -0.050 0.000 1.097 51 S CA -0.469 57.690 58.200 -0.069 0.000 1.103 51 S CB 1.089 64.248 63.200 -0.068 0.000 0.992 51 S HN 0.309 nan 8.310 nan 0.000 0.469 52 E N 3.399 123.544 120.200 -0.091 0.000 2.015 52 E HA 0.037 4.388 4.350 0.000 0.000 0.191 52 E C 0.159 176.831 176.600 0.120 0.000 0.991 52 E CA 1.257 57.655 56.400 -0.003 0.000 0.802 52 E CB -0.016 29.672 29.700 -0.020 0.000 0.759 52 E HN 0.748 nan 8.360 nan 0.000 0.447 53 F N -1.800 118.140 119.950 -0.018 0.000 2.741 53 F HA 0.554 5.081 4.527 0.000 0.000 0.313 53 F C -1.050 174.736 175.800 -0.022 0.000 1.153 53 F CA -1.346 56.644 58.000 -0.018 0.000 0.931 53 F CB 1.021 40.005 39.000 -0.027 0.000 1.335 53 F HN -0.347 nan 8.300 nan 0.000 0.460 54 I N 2.663 123.340 120.570 0.178 0.000 2.509 54 I HA 0.590 4.760 4.170 0.000 0.000 0.293 54 I C -0.911 175.274 176.117 0.113 0.000 1.020 54 I CA -1.004 60.320 61.300 0.041 0.000 1.088 54 I CB 1.847 39.838 38.000 -0.015 0.000 1.267 54 I HN 0.548 nan 8.210 nan 0.000 0.430 55 V N 6.705 126.641 119.914 0.037 0.000 2.540 55 V HA 0.545 4.665 4.120 0.000 0.000 0.302 55 V C 0.048 176.085 176.094 -0.095 0.000 1.035 55 V CA -0.512 61.792 62.300 0.007 0.000 0.873 55 V CB 2.024 33.903 31.823 0.094 0.000 0.992 55 V HN 0.665 nan 8.190 nan 0.000 0.428 56 M N 3.032 122.500 119.600 -0.220 0.000 2.716 56 M HA 0.822 5.302 4.480 0.000 0.000 0.307 56 M C -0.299 175.988 176.300 -0.021 0.000 1.223 56 M CA -0.619 54.545 55.300 -0.227 0.000 0.871 56 M CB 2.373 34.630 32.600 -0.571 0.000 1.739 56 M HN 0.667 nan 8.290 nan 0.000 0.475 57 A N 0.653 123.543 122.820 0.116 0.000 2.271 57 A HA 0.733 5.053 4.320 0.000 0.000 0.317 57 A C 0.667 178.438 177.584 0.313 0.000 1.245 57 A CA -0.461 51.693 52.037 0.195 0.000 0.857 57 A CB 0.741 19.810 19.000 0.115 0.000 1.175 57 A HN 1.004 nan 8.150 nan 0.000 0.512 58 A N 2.153 125.175 122.820 0.337 0.000 2.024 58 A HA -0.117 4.203 4.320 0.000 0.000 0.220 58 A C 1.214 178.857 177.584 0.098 0.000 1.164 58 A CA 1.895 54.048 52.037 0.193 0.000 0.643 58 A CB -0.365 18.688 19.000 0.088 0.000 0.806 58 A HN 0.824 nan 8.150 nan 0.000 0.451 59 D N -0.102 120.356 120.400 0.097 0.000 2.325 59 D HA 0.365 5.005 4.640 0.000 0.000 0.225 59 D C 0.546 176.886 176.300 0.067 0.000 1.096 59 D CA 0.340 54.379 54.000 0.064 0.000 0.844 59 D CB -0.756 40.075 40.800 0.052 0.000 0.925 59 D HN 0.356 nan 8.370 nan 0.000 0.513 60 A N 0.682 123.557 122.820 0.091 0.000 2.546 60 A HA 0.169 4.489 4.320 0.000 0.000 0.243 60 A C 0.247 177.868 177.584 0.062 0.000 1.063 60 A CA 0.147 52.232 52.037 0.081 0.000 0.757 60 A CB 0.145 19.209 19.000 0.105 0.000 0.991 60 A HN 0.220 nan 8.150 nan 0.000 0.503 61 E N 3.156 123.384 120.200 0.047 0.000 2.216 61 E HA 0.393 4.744 4.350 0.000 0.000 0.260 61 E C -2.456 174.163 176.600 0.032 0.000 0.880 61 E CA -1.556 54.865 56.400 0.036 0.000 0.765 61 E CB 1.815 31.531 29.700 0.028 0.000 1.174 61 E HN 0.672 nan 8.360 nan 0.000 0.417 62 P HA 0.196 nan 4.420 nan 0.000 0.279 62 P C 0.802 178.130 177.300 0.047 0.000 1.252 62 P CA -0.637 62.482 63.100 0.032 0.000 0.811 62 P CB 1.508 33.223 31.700 0.025 0.000 1.035 63 L N 0.897 122.148 121.223 0.048 0.000 2.079 63 L HA -0.179 4.161 4.340 0.000 0.000 0.210 63 L C 2.061 178.985 176.870 0.089 0.000 1.081 63 L CA 1.756 56.638 54.840 0.070 0.000 0.752 63 L CB -0.341 41.743 42.059 0.042 0.000 0.896 63 L HN 0.493 nan 8.230 nan 0.000 0.433 64 E N 0.604 120.845 120.200 0.068 0.000 2.401 64 E HA -0.243 4.107 4.350 0.000 0.000 0.199 64 E C 1.875 178.533 176.600 0.096 0.000 1.023 64 E CA 1.209 57.656 56.400 0.078 0.000 0.859 64 E CB -0.798 28.935 29.700 0.054 0.000 0.780 64 E HN 0.782 nan 8.360 nan 0.000 0.523 65 I N -0.961 119.660 120.570 0.086 0.000 2.916 65 I HA -0.055 4.115 4.170 0.000 0.000 0.267 65 I C 1.988 178.210 176.117 0.174 0.000 1.263 65 I CA 0.981 62.333 61.300 0.086 0.000 1.471 65 I CB -0.491 37.542 38.000 0.055 0.000 1.089 65 I HN 0.041 nan 8.210 nan 0.000 0.468 66 I N -2.457 118.225 120.570 0.186 0.000 4.240 66 I HA 0.219 4.389 4.170 0.000 0.000 0.331 66 I C 1.464 177.637 176.117 0.093 0.000 1.381 66 I CA -0.181 61.222 61.300 0.171 0.000 1.136 66 I CB 0.094 38.152 38.000 0.097 0.000 1.137 66 I HN 0.031 nan 8.210 nan 0.000 0.411 67 L N 2.577 123.891 121.223 0.151 0.000 2.610 67 L HA -0.009 4.331 4.340 0.000 0.000 0.232 67 L C 2.661 179.553 176.870 0.037 0.000 1.149 67 L CA 0.407 55.296 54.840 0.081 0.000 0.872 67 L CB -0.832 41.287 42.059 0.100 0.000 0.992 67 L HN 0.516 nan 8.230 nan 0.000 0.447 68 H N -0.327 118.724 119.070 -0.031 0.000 2.462 68 H HA -0.075 4.481 4.556 0.000 0.000 0.292 68 H C 1.984 177.258 175.328 -0.089 0.000 1.049 68 H CA 0.739 56.758 56.048 -0.048 0.000 1.334 68 H CB -0.484 29.259 29.762 -0.032 0.000 1.404 68 H HN 0.331 nan 8.280 nan 0.000 0.544 69 L N 0.774 121.556 121.223 -0.734 0.000 2.017 69 L HA -0.065 4.275 4.340 0.000 0.000 0.208 69 L C -0.218 176.372 176.870 -0.468 0.000 1.073 69 L CA 1.293 55.764 54.840 -0.614 0.000 0.745 69 L CB -1.571 40.155 42.059 -0.555 0.000 0.894 69 L HN 0.294 nan 8.230 nan 0.000 0.432 70 P HA -0.183 nan 4.420 nan 0.000 0.218 70 P C 1.904 178.990 177.300 -0.357 0.000 1.148 70 P CA 1.349 63.955 63.100 -0.823 0.000 0.822 70 P CB 0.041 31.241 31.700 -0.835 0.000 0.784 71 L N -1.561 119.536 121.223 -0.209 0.000 2.017 71 L HA -0.179 4.162 4.340 0.000 0.000 0.208 71 L C 2.381 179.207 176.870 -0.073 0.000 1.073 71 L CA 1.462 56.248 54.840 -0.089 0.000 0.745 71 L CB -0.984 41.054 42.059 -0.035 0.000 0.894 71 L HN -0.030 nan 8.230 nan 0.000 0.432 72 L N -1.406 119.756 121.223 -0.102 0.000 2.275 72 L HA -0.204 4.136 4.340 0.000 0.000 0.215 72 L C 2.534 179.371 176.870 -0.056 0.000 1.119 72 L CA 0.528 55.328 54.840 -0.067 0.000 0.790 72 L CB -0.414 41.600 42.059 -0.076 0.000 0.919 72 L HN 0.402 nan 8.230 nan 0.000 0.443 73 C N -0.425 118.826 119.300 -0.081 0.000 2.450 73 C HA -0.111 4.349 4.460 0.000 0.000 0.279 73 C C 2.698 177.719 174.990 0.052 0.000 1.335 73 C CA 0.754 59.774 59.018 0.004 0.000 1.749 73 C CB -0.372 27.409 27.740 0.069 0.000 1.963 73 C HN 0.575 nan 8.230 nan 0.000 0.501 74 E N 2.347 122.569 120.200 0.036 0.000 2.017 74 E HA -0.209 4.141 4.350 0.000 0.000 0.193 74 E C 1.239 177.858 176.600 0.032 0.000 0.997 74 E CA 2.328 58.758 56.400 0.050 0.000 0.804 74 E CB -0.401 29.324 29.700 0.042 0.000 0.757 74 E HN 0.688 nan 8.360 nan 0.000 0.448 75 D N 0.061 120.471 120.400 0.017 0.000 2.178 75 D HA -0.138 4.502 4.640 0.000 0.000 0.201 75 D C 1.435 177.744 176.300 0.015 0.000 0.980 75 D CA 1.073 55.082 54.000 0.014 0.000 0.842 75 D CB 0.025 40.830 40.800 0.009 0.000 0.948 75 D HN 0.054 nan 8.370 nan 0.000 0.472 76 K N 0.349 120.758 120.400 0.015 0.000 2.426 76 K HA 0.047 4.367 4.320 0.000 0.000 0.193 76 K C -0.011 176.602 176.600 0.023 0.000 1.028 76 K CA -0.138 56.157 56.287 0.015 0.000 1.047 76 K CB -0.552 31.953 32.500 0.008 0.000 0.821 76 K HN 0.163 nan 8.250 nan 0.000 0.513 77 N N 0.890 119.609 118.700 0.031 0.000 2.678 77 N HA -0.190 4.550 4.740 0.000 0.000 0.268 77 N C -1.356 174.181 175.510 0.044 0.000 1.010 77 N CA 0.019 53.092 53.050 0.038 0.000 0.784 77 N CB -0.471 38.031 38.487 0.026 0.000 0.905 77 N HN -0.155 nan 8.380 nan 0.000 0.552 78 V N 2.149 122.102 119.914 0.066 0.000 2.417 78 V HA 0.490 4.610 4.120 0.000 0.000 0.291 78 V C -1.747 174.423 176.094 0.127 0.000 1.024 78 V CA -1.345 61.004 62.300 0.081 0.000 0.861 78 V CB 1.687 33.548 31.823 0.063 0.000 0.985 78 V HN 0.221 nan 8.190 nan 0.000 0.436 79 P HA 0.307 nan 4.420 nan 0.000 0.275 79 P C -1.564 175.788 177.300 0.086 0.000 1.227 79 P CA -0.018 63.087 63.100 0.008 0.000 0.781 79 P CB 0.581 32.257 31.700 -0.040 0.000 0.906 80 Y N 0.487 120.765 120.300 -0.037 0.000 2.553 80 Y HA 0.756 5.306 4.550 0.000 0.000 0.347 80 Y C -1.031 174.802 175.900 -0.113 0.000 1.019 80 Y CA -1.472 56.579 58.100 -0.081 0.000 1.032 80 Y CB 1.225 39.593 38.460 -0.153 0.000 1.284 80 Y HN 0.280 nan 8.280 nan 0.000 0.466 81 V N -0.279 119.615 119.914 -0.034 0.000 3.114 81 V HA 0.605 4.725 4.120 0.000 0.000 0.308 81 V C -1.270 174.747 176.094 -0.128 0.000 1.168 81 V CA -1.365 60.908 62.300 -0.044 0.000 1.015 81 V CB 2.029 33.839 31.823 -0.023 0.000 1.050 81 V HN 0.773 nan 8.190 nan 0.000 0.433 82 F N 1.178 121.177 119.950 0.081 0.000 2.422 82 F HA 0.802 5.329 4.527 0.000 0.000 0.333 82 F C 0.411 176.248 175.800 0.062 0.000 1.095 82 F CA -0.665 57.383 58.000 0.080 0.000 1.038 82 F CB 2.081 41.133 39.000 0.086 0.000 1.156 82 F HN 0.588 nan 8.300 nan 0.000 0.483 83 V N 0.669 120.718 119.914 0.225 0.000 3.096 83 V HA 0.567 4.687 4.120 0.000 0.000 0.319 83 V C 0.616 176.810 176.094 0.167 0.000 1.103 83 V CA -1.032 61.362 62.300 0.157 0.000 1.016 83 V CB 1.900 33.784 31.823 0.102 0.000 1.090 83 V HN 0.802 nan 8.190 nan 0.000 0.449 84 R N 0.457 121.026 120.500 0.115 0.000 2.153 84 R HA 0.174 4.514 4.340 0.000 0.000 0.218 84 R C 0.806 177.158 176.300 0.086 0.000 1.072 84 R CA 1.138 57.296 56.100 0.096 0.000 0.990 84 R CB 0.139 30.480 30.300 0.067 0.000 0.889 84 R HN 0.730 nan 8.270 nan 0.000 0.452 85 S N 0.835 116.582 115.700 0.079 0.000 2.774 85 S HA 0.155 4.625 4.470 0.000 0.000 0.297 85 S C 0.755 175.391 174.600 0.060 0.000 1.143 85 S CA -0.908 57.329 58.200 0.061 0.000 1.090 85 S CB 1.036 64.264 63.200 0.047 0.000 1.019 85 S HN 0.273 nan 8.310 nan 0.000 0.482 86 K N 3.742 124.178 120.400 0.060 0.000 2.103 86 K HA -0.202 4.118 4.320 0.000 0.000 0.207 86 K C 1.698 178.322 176.600 0.039 0.000 1.048 86 K CA 1.348 57.666 56.287 0.052 0.000 0.930 86 K CB -0.276 32.254 32.500 0.051 0.000 0.716 86 K HN 0.658 nan 8.250 nan 0.000 0.444 87 Q N 0.703 120.525 119.800 0.035 0.000 2.084 87 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 87 Q C 2.144 178.161 176.000 0.028 0.000 0.978 87 Q CA 1.590 57.410 55.803 0.028 0.000 0.844 87 Q CB -0.158 28.595 28.738 0.025 0.000 0.898 87 Q HN 0.531 nan 8.270 nan 0.000 0.426 88 A N 0.323 123.162 122.820 0.032 0.000 1.968 88 A HA -0.105 4.215 4.320 0.000 0.000 0.217 88 A C 1.883 179.487 177.584 0.033 0.000 1.169 88 A CA 0.774 52.829 52.037 0.031 0.000 0.638 88 A CB -0.432 18.588 19.000 0.033 0.000 0.812 88 A HN 0.448 nan 8.150 nan 0.000 0.446 89 L N 0.150 121.396 121.223 0.038 0.000 2.093 89 L HA 0.048 4.388 4.340 0.000 0.000 0.208 89 L C 2.332 179.219 176.870 0.029 0.000 1.085 89 L CA 1.985 56.847 54.840 0.037 0.000 0.755 89 L CB -1.049 41.035 42.059 0.041 0.000 0.904 89 L HN 0.295 nan 8.230 nan 0.000 0.435 90 G N -0.654 108.162 108.800 0.026 0.000 2.459 90 G HA2 -0.284 3.676 3.960 0.000 0.000 0.217 90 G HA3 -0.284 3.676 3.960 0.000 0.000 0.217 90 G C 1.752 176.663 174.900 0.018 0.000 1.183 90 G CA 0.768 45.880 45.100 0.020 0.000 0.776 90 G HN 0.360 nan 8.290 nan 0.000 0.552 91 R N 0.471 120.982 120.500 0.019 0.000 2.117 91 R HA -0.096 4.244 4.340 0.000 0.000 0.243 91 R C 2.992 179.304 176.300 0.019 0.000 1.143 91 R CA 1.276 57.386 56.100 0.017 0.000 0.968 91 R CB -0.395 29.915 30.300 0.017 0.000 0.863 91 R HN 0.387 nan 8.270 nan 0.000 0.444 92 A N 0.432 123.266 122.820 0.024 0.000 1.898 92 A HA -0.143 4.177 4.320 0.000 0.000 0.216 92 A C 2.216 179.815 177.584 0.026 0.000 1.181 92 A CA 1.210 53.264 52.037 0.029 0.000 0.620 92 A CB -0.584 18.439 19.000 0.037 0.000 0.819 92 A HN 0.458 nan 8.150 nan 0.000 0.442 93 C N -0.511 118.802 119.300 0.021 0.000 2.485 93 C HA 0.335 4.795 4.460 0.000 0.000 0.283 93 C C 1.894 176.891 174.990 0.010 0.000 1.478 93 C CA 0.233 59.259 59.018 0.013 0.000 1.741 93 C CB -1.736 26.009 27.740 0.008 0.000 1.675 93 C HN 1.089 nan 8.230 nan 0.000 0.573 94 G N 0.670 109.477 108.800 0.012 0.000 2.246 94 G HA2 -0.190 3.770 3.960 0.000 0.000 0.273 94 G HA3 -0.190 3.770 3.960 0.000 0.000 0.273 94 G C -0.111 174.792 174.900 0.005 0.000 1.055 94 G CA 0.451 45.556 45.100 0.008 0.000 0.851 94 G HN 0.443 nan 8.290 nan 0.000 0.500 95 V N -0.041 119.877 119.914 0.007 0.000 2.864 95 V HA 0.686 4.806 4.120 0.000 0.000 0.314 95 V C 1.174 177.272 176.094 0.007 0.000 1.073 95 V CA 0.185 62.488 62.300 0.005 0.000 0.956 95 V CB 2.117 33.943 31.823 0.005 0.000 1.023 95 V HN 0.736 nan 8.190 nan 0.000 0.435 96 S N 3.236 118.939 115.700 0.006 0.000 2.622 96 S HA 0.412 4.882 4.470 0.000 0.000 0.236 96 S C 0.309 174.914 174.600 0.008 0.000 0.956 96 S CA -0.498 57.706 58.200 0.007 0.000 0.971 96 S CB -0.208 62.995 63.200 0.005 0.000 0.782 96 S HN 0.548 nan 8.310 nan 0.000 0.468 97 R N 0.976 121.482 120.500 0.009 0.000 2.836 97 R HA 0.560 4.900 4.340 0.000 0.000 0.269 97 R C -3.294 173.014 176.300 0.014 0.000 1.010 97 R CA -2.203 53.903 56.100 0.011 0.000 0.930 97 R CB 0.154 30.459 30.300 0.010 0.000 1.218 97 R HN 0.041 nan 8.270 nan 0.000 0.473 98 P HA 0.076 nan 4.420 nan 0.000 0.269 98 P C -0.679 176.634 177.300 0.021 0.000 1.217 98 P CA -0.164 62.949 63.100 0.022 0.000 0.783 98 P CB 0.503 32.218 31.700 0.025 0.000 0.898 99 V N 3.133 123.062 119.914 0.024 0.000 2.638 99 V HA 0.234 4.354 4.120 0.000 0.000 0.306 99 V C 1.283 177.394 176.094 0.029 0.000 1.052 99 V CA -0.428 61.885 62.300 0.022 0.000 0.885 99 V CB 1.557 33.389 31.823 0.015 0.000 0.999 99 V HN 0.525 nan 8.190 nan 0.000 0.424 100 I N 1.059 121.648 120.570 0.031 0.000 3.645 100 I HA 0.739 4.909 4.170 0.000 0.000 0.300 100 I C 0.651 176.782 176.117 0.023 0.000 1.260 100 I CA 0.404 61.730 61.300 0.043 0.000 1.365 100 I CB 0.474 38.507 38.000 0.056 0.000 1.077 100 I HN 0.562 nan 8.210 nan 0.000 0.439 101 A N 1.095 123.917 122.820 0.002 0.000 2.565 101 A HA 0.639 4.959 4.320 0.000 0.000 0.298 101 A C -0.719 176.846 177.584 -0.032 0.000 1.062 101 A CA -0.342 51.676 52.037 -0.032 0.000 0.723 101 A CB 0.685 19.656 19.000 -0.048 0.000 1.282 101 A HN 0.526 nan 8.150 nan 0.000 0.400 102 C N -0.141 119.130 119.300 -0.048 0.000 3.236 102 C HA 0.974 5.434 4.460 0.000 0.000 0.312 102 C C -0.198 174.731 174.990 -0.101 0.000 1.374 102 C CA -0.539 58.443 59.018 -0.059 0.000 1.455 102 C CB 1.258 28.972 27.740 -0.043 0.000 1.834 102 C HN 1.730 nan 8.230 nan 0.000 0.460 103 S N 0.522 116.143 115.700 -0.132 0.000 2.647 103 S HA 0.659 5.129 4.470 0.000 0.000 0.300 103 S C -0.986 173.453 174.600 -0.270 0.000 1.129 103 S CA -0.283 57.797 58.200 -0.200 0.000 1.029 103 S CB 1.088 64.204 63.200 -0.140 0.000 1.007 103 S HN 0.956 nan 8.310 nan 0.000 0.484 104 V N 4.663 124.274 119.914 -0.505 0.000 2.498 104 V HA 0.403 4.523 4.120 0.000 0.000 0.279 104 V C 0.860 176.746 176.094 -0.347 0.000 1.048 104 V CA -0.079 61.920 62.300 -0.502 0.000 0.967 104 V CB 1.505 32.793 31.823 -0.891 0.000 0.988 104 V HN 0.935 nan 8.190 nan 0.000 0.473 105 T N 5.609 120.048 114.554 -0.191 0.000 2.929 105 T HA 0.571 4.921 4.350 0.000 0.000 0.284 105 T C -0.047 174.608 174.700 -0.076 0.000 1.014 105 T CA -0.391 61.639 62.100 -0.116 0.000 1.051 105 T CB 0.765 69.587 68.868 -0.078 0.000 1.028 105 T HN 0.411 nan 8.240 nan 0.000 0.485 106 I N 3.637 124.176 120.570 -0.051 0.000 2.517 106 I HA 0.251 4.422 4.170 0.000 0.000 0.285 106 I C 0.421 176.528 176.117 -0.018 0.000 1.106 106 I CA 0.112 61.396 61.300 -0.027 0.000 1.402 106 I CB 0.437 38.427 38.000 -0.017 0.000 1.399 106 I HN 0.316 nan 8.210 nan 0.000 0.535 107 K N 7.124 127.517 120.400 -0.012 0.000 2.413 107 K HA 0.269 4.589 4.320 0.000 0.000 0.257 107 K C -0.312 176.287 176.600 -0.002 0.000 0.946 107 K CA -0.626 55.660 56.287 -0.002 0.000 0.823 107 K CB 1.242 33.747 32.500 0.008 0.000 1.109 107 K HN 0.499 nan 8.250 nan 0.000 0.427 108 E N 2.383 122.584 120.200 0.001 0.000 2.465 108 E HA 0.023 4.373 4.350 0.000 0.000 0.260 108 E C 0.472 177.074 176.600 0.004 0.000 0.980 108 E CA 1.487 57.888 56.400 0.001 0.000 0.927 108 E CB 0.325 30.027 29.700 0.003 0.000 0.934 108 E HN 0.937 nan 8.360 nan 0.000 0.459 109 G N 3.180 111.980 108.800 -0.000 0.000 2.159 109 G HA2 -0.313 3.647 3.960 0.000 0.000 0.256 109 G HA3 -0.313 3.647 3.960 0.000 0.000 0.256 109 G C 0.325 175.222 174.900 -0.006 0.000 0.977 109 G CA 0.456 45.556 45.100 0.001 0.000 0.652 109 G HN 0.587 nan 8.290 nan 0.000 0.531 110 S N 0.735 116.425 115.700 -0.018 0.000 2.537 110 S HA 0.292 4.762 4.470 0.000 0.000 0.286 110 S C 1.893 176.437 174.600 -0.094 0.000 1.299 110 S CA 0.716 58.884 58.200 -0.053 0.000 1.067 110 S CB 0.555 63.719 63.200 -0.060 0.000 0.864 110 S HN 0.468 nan 8.310 nan 0.000 0.494 111 Q N 3.901 123.607 119.800 -0.157 0.000 2.436 111 Q HA -0.036 4.304 4.340 0.000 0.000 0.209 111 Q C 0.924 176.786 176.000 -0.230 0.000 0.965 111 Q CA 0.531 56.227 55.803 -0.178 0.000 0.910 111 Q CB -0.276 28.352 28.738 -0.185 0.000 0.980 111 Q HN 0.593 nan 8.270 nan 0.000 0.491 112 L N 0.939 121.994 121.223 -0.280 0.000 2.591 112 L HA 0.075 4.415 4.340 0.000 0.000 0.228 112 L C 1.959 178.776 176.870 -0.088 0.000 1.133 112 L CA 0.668 55.382 54.840 -0.211 0.000 0.880 112 L CB -0.392 41.523 42.059 -0.240 0.000 1.033 112 L HN -0.015 nan 8.230 nan 0.000 0.450 113 K N 0.110 120.468 120.400 -0.071 0.000 2.034 113 K HA -0.225 4.095 4.320 0.000 0.000 0.214 113 K C 1.850 178.438 176.600 -0.021 0.000 1.051 113 K CA 1.695 57.964 56.287 -0.031 0.000 0.931 113 K CB -0.118 32.365 32.500 -0.028 0.000 0.715 113 K HN 0.514 nan 8.250 nan 0.000 0.446 114 Q N 0.344 120.125 119.800 -0.031 0.000 2.030 114 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 114 Q C 2.281 178.268 176.000 -0.023 0.000 0.986 114 Q CA 1.733 57.521 55.803 -0.025 0.000 0.843 114 Q CB -0.340 28.382 28.738 -0.027 0.000 0.904 114 Q HN 0.384 nan 8.270 nan 0.000 0.420 115 Q N 0.650 120.435 119.800 -0.025 0.000 2.124 115 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 115 Q C 2.067 178.063 176.000 -0.006 0.000 0.977 115 Q CA 1.138 56.930 55.803 -0.017 0.000 0.850 115 Q CB -0.168 28.562 28.738 -0.013 0.000 0.901 115 Q HN 0.384 nan 8.270 nan 0.000 0.429 116 I N 0.442 121.030 120.570 0.031 0.000 2.127 116 I HA -0.360 3.810 4.170 0.000 0.000 0.241 116 I C 2.288 178.420 176.117 0.025 0.000 1.075 116 I CA 1.507 62.869 61.300 0.103 0.000 1.334 116 I CB -0.313 37.778 38.000 0.151 0.000 1.040 116 I HN 0.290 nan 8.210 nan 0.000 0.405 117 Q N -0.305 119.499 119.800 0.006 0.000 2.226 117 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 117 Q C 2.384 178.354 176.000 -0.049 0.000 0.975 117 Q CA 1.633 57.427 55.803 -0.015 0.000 0.866 117 Q CB -0.105 28.627 28.738 -0.011 0.000 0.915 117 Q HN 0.398 nan 8.270 nan 0.000 0.440 118 S N 0.151 115.817 115.700 -0.056 0.000 2.355 118 S HA -0.090 4.380 4.470 0.000 0.000 0.222 118 S C 1.836 176.368 174.600 -0.112 0.000 1.031 118 S CA 0.650 58.809 58.200 -0.069 0.000 0.993 118 S CB 0.006 63.175 63.200 -0.052 0.000 0.859 118 S HN 0.254 nan 8.310 nan 0.000 0.453 119 I N 1.689 122.161 120.570 -0.163 0.000 2.315 119 I HA -0.122 4.048 4.170 0.000 0.000 0.248 119 I C 2.534 178.443 176.117 -0.348 0.000 1.117 119 I CA 1.290 62.418 61.300 -0.286 0.000 1.404 119 I CB -1.508 36.235 38.000 -0.428 0.000 1.071 119 I HN 0.457 nan 8.210 nan 0.000 0.419 120 Q N 0.111 119.736 119.800 -0.293 0.000 2.077 120 Q HA -0.277 4.063 4.340 0.000 0.000 0.206 120 Q C 2.236 178.152 176.000 -0.140 0.000 0.989 120 Q CA 1.900 57.589 55.803 -0.190 0.000 0.853 120 Q CB -0.101 28.599 28.738 -0.062 0.000 0.907 120 Q HN 0.553 nan 8.270 nan 0.000 0.418 121 Q N -0.802 118.930 119.800 -0.113 0.000 2.172 121 Q HA -0.076 4.264 4.340 0.000 0.000 0.200 121 Q C 2.191 178.130 176.000 -0.102 0.000 0.964 121 Q CA 1.037 56.786 55.803 -0.090 0.000 0.855 121 Q CB 0.203 28.900 28.738 -0.067 0.000 0.918 121 Q HN 0.238 nan 8.270 nan 0.000 0.444 122 S N 0.732 116.358 115.700 -0.123 0.000 2.368 122 S HA -0.133 4.337 4.470 0.000 0.000 0.225 122 S C 1.867 176.392 174.600 -0.124 0.000 1.030 122 S CA 0.953 59.082 58.200 -0.118 0.000 0.999 122 S CB -0.147 62.977 63.200 -0.126 0.000 0.844 122 S HN 0.309 nan 8.310 nan 0.000 0.459 123 I N 1.882 122.355 120.570 -0.161 0.000 2.179 123 I HA -0.190 3.980 4.170 0.000 0.000 0.242 123 I C 2.505 178.530 176.117 -0.153 0.000 1.088 123 I CA 1.191 62.389 61.300 -0.169 0.000 1.357 123 I CB -0.474 37.398 38.000 -0.213 0.000 1.051 123 I HN 0.352 nan 8.210 nan 0.000 0.409 124 E N 0.950 121.071 120.200 -0.131 0.000 2.110 124 E HA -0.220 4.130 4.350 0.000 0.000 0.193 124 E C 2.200 178.750 176.600 -0.084 0.000 0.988 124 E CA 0.870 57.205 56.400 -0.109 0.000 0.804 124 E CB -0.401 29.250 29.700 -0.081 0.000 0.745 124 E HN 0.515 nan 8.360 nan 0.000 0.458 125 R N 0.677 121.132 120.500 -0.075 0.000 2.127 125 R HA -0.097 4.243 4.340 0.000 0.000 0.238 125 R C 2.541 178.813 176.300 -0.047 0.000 1.134 125 R CA 0.925 56.991 56.100 -0.057 0.000 0.975 125 R CB -0.385 29.880 30.300 -0.058 0.000 0.865 125 R HN 0.218 nan 8.270 nan 0.000 0.447 126 L N 0.138 121.327 121.223 -0.057 0.000 2.093 126 L HA -0.162 4.178 4.340 0.000 0.000 0.208 126 L C 2.072 178.935 176.870 -0.011 0.000 1.085 126 L CA 0.727 55.548 54.840 -0.033 0.000 0.755 126 L CB -0.302 41.733 42.059 -0.040 0.000 0.904 126 L HN 0.199 nan 8.230 nan 0.000 0.435 127 L N -0.506 120.694 121.223 -0.038 0.000 2.610 127 L HA 0.121 4.461 4.340 0.000 0.000 0.232 127 L C 0.501 177.371 176.870 0.001 0.000 1.149 127 L CA 0.523 55.359 54.840 -0.008 0.000 0.872 127 L CB -0.288 41.743 42.059 -0.047 0.000 0.992 127 L HN 0.134 nan 8.230 nan 0.000 0.447 128 V N 0.000 119.907 119.914 -0.011 0.000 2.409 128 V HA 0.000 4.120 4.120 0.000 0.000 0.244 128 V CA 0.000 62.295 62.300 -0.007 0.000 1.235 128 V CB 0.000 31.826 31.823 0.006 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556