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 3e3z_1_A DATA FIRST_RESID 0 DATA SEQUENCE SFWEWLNAVF NKVDHDRIRD VGPDRAASEW LLRCGAMVRY HGQQRWQKDY DATA SEQUENCE NHLPTGPLDK YKIQAIDATD SCIMSIGFDH MEGLQYVEKI RLCKCHYIED DATA SEQUENCE GCLERLSQLE NLQKSMLEME IISCGNVTDK GIIALHHFRN LKYLFLSDLP DATA SEQUENCE GVKEKEKIVQ AFKTSLPSLE LKLDLK 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.718 174.600 0.197 0.000 1.055 0 S CA 0.000 58.299 58.200 0.165 0.000 1.107 0 S CB 0.000 63.321 63.200 0.202 0.000 0.593 1 F N 0.835 120.799 119.950 0.024 0.000 2.134 1 F HA 0.163 4.695 4.527 0.009 0.000 0.299 1 F C 1.601 177.398 175.800 -0.005 0.000 1.097 1 F CA 1.436 59.405 58.000 -0.053 0.000 1.264 1 F CB -0.286 38.534 39.000 -0.300 0.000 1.001 1 F HN 0.692 nan 8.300 nan 0.000 0.479 2 W N 0.905 122.301 121.300 0.161 0.000 2.402 2 W HA -0.077 4.576 4.660 -0.011 0.000 0.286 2 W C 2.553 179.004 176.519 -0.114 0.000 1.221 2 W CA 1.147 58.484 57.345 -0.013 0.000 1.257 2 W CB -0.444 29.078 29.460 0.102 0.000 1.120 2 W HN 0.136 nan 8.180 nan 0.000 0.551 3 E N -0.160 120.134 120.200 0.157 0.000 2.072 3 E HA -0.275 4.067 4.350 -0.013 0.000 0.191 3 E C 1.945 178.540 176.600 -0.009 0.000 0.985 3 E CA 1.699 58.134 56.400 0.058 0.000 0.801 3 E CB -0.606 29.153 29.700 0.098 0.000 0.750 3 E HN 0.329 nan 8.360 nan 0.000 0.452 4 W N 0.839 122.056 121.300 -0.139 0.000 2.358 4 W HA -0.176 4.473 4.660 -0.018 0.000 0.303 4 W C 1.847 178.249 176.519 -0.196 0.000 1.208 4 W CA 1.220 58.469 57.345 -0.160 0.000 1.274 4 W CB -0.431 28.921 29.460 -0.181 0.000 1.138 4 W HN 0.228 nan 8.180 nan 0.000 0.515 5 L N 1.796 122.657 121.223 -0.604 0.000 2.046 5 L HA -0.206 4.126 4.340 -0.013 0.000 0.208 5 L C 2.369 178.945 176.870 -0.489 0.000 1.077 5 L CA 2.494 56.844 54.840 -0.816 0.000 0.747 5 L CB -1.381 40.301 42.059 -0.628 0.000 0.896 5 L HN 0.245 nan 8.230 nan 0.000 0.432 6 N N -0.639 117.850 118.700 -0.351 0.000 2.188 6 N HA -0.176 4.556 4.740 -0.013 0.000 0.184 6 N C 1.748 177.136 175.510 -0.203 0.000 1.018 6 N CA 1.183 54.054 53.050 -0.298 0.000 0.858 6 N CB 0.116 38.368 38.487 -0.392 0.000 0.989 6 N HN 0.478 nan 8.380 nan 0.000 0.426 7 A N 0.723 123.393 122.820 -0.249 0.000 1.898 7 A HA -0.057 4.255 4.320 -0.013 0.000 0.216 7 A C 2.309 179.776 177.584 -0.196 0.000 1.181 7 A CA 1.041 52.970 52.037 -0.181 0.000 0.620 7 A CB -0.822 18.094 19.000 -0.141 0.000 0.819 7 A HN 0.221 nan 8.150 nan 0.000 0.442 8 V N -1.430 118.245 119.914 -0.399 0.000 2.719 8 V HA -0.105 4.007 4.120 -0.013 0.000 0.252 8 V C 2.088 178.093 176.094 -0.147 0.000 1.065 8 V CA 1.375 63.465 62.300 -0.349 0.000 1.086 8 V CB -0.661 30.742 31.823 -0.701 0.000 0.700 8 V HN 0.589 nan 8.190 nan 0.000 0.467 9 F N 0.631 120.422 119.950 -0.264 0.000 2.216 9 F HA -0.156 4.370 4.527 -0.002 0.000 0.300 9 F C 2.093 177.933 175.800 0.066 0.000 1.085 9 F CA 2.157 60.093 58.000 -0.105 0.000 1.326 9 F CB -0.083 38.847 39.000 -0.116 0.000 1.027 9 F HN 0.307 nan 8.300 nan 0.000 0.497 10 N N -0.815 118.002 118.700 0.195 0.000 2.415 10 N HA -0.015 4.717 4.740 -0.013 0.000 0.174 10 N C 0.334 175.880 175.510 0.060 0.000 1.048 10 N CA -0.037 53.151 53.050 0.230 0.000 0.895 10 N CB 0.113 38.701 38.487 0.168 0.000 1.036 10 N HN -0.063 nan 8.380 nan 0.000 0.449 11 K N 1.609 122.008 120.400 -0.001 0.000 2.448 11 K HA 0.064 4.377 4.320 -0.013 0.000 0.278 11 K C -0.600 175.927 176.600 -0.121 0.000 1.009 11 K CA -0.093 56.147 56.287 -0.078 0.000 0.995 11 K CB 0.540 33.001 32.500 -0.065 0.000 0.917 11 K HN -0.202 nan 8.250 nan 0.000 0.481 12 V N 4.331 124.023 119.914 -0.370 0.000 2.572 12 V HA -0.030 4.082 4.120 -0.013 0.000 0.291 12 V C 0.269 176.109 176.094 -0.423 0.000 1.039 12 V CA -0.043 61.844 62.300 -0.688 0.000 1.055 12 V CB 1.103 32.300 31.823 -1.043 0.000 0.969 12 V HN 0.787 nan 8.190 nan 0.000 0.482 13 D N 3.320 123.555 120.400 -0.275 0.000 2.443 13 D HA 0.182 4.815 4.640 -0.013 0.000 0.221 13 D C 0.993 177.184 176.300 -0.181 0.000 1.097 13 D CA -0.335 53.573 54.000 -0.152 0.000 0.865 13 D CB 0.610 41.392 40.800 -0.031 0.000 1.034 13 D HN 0.587 nan 8.370 nan 0.000 0.511 14 H N 2.263 121.303 119.070 -0.050 0.000 2.491 14 H HA -0.071 4.481 4.556 -0.006 0.000 0.290 14 H C 0.636 175.955 175.328 -0.015 0.000 1.050 14 H CA 0.722 56.743 56.048 -0.044 0.000 1.309 14 H CB 0.614 30.345 29.762 -0.051 0.000 1.392 14 H HN 0.504 nan 8.280 nan 0.000 0.554 15 D N 0.623 121.075 120.400 0.087 0.000 2.117 15 D HA -0.116 4.517 4.640 -0.013 0.000 0.198 15 D C 2.380 178.707 176.300 0.046 0.000 0.982 15 D CA 0.723 54.758 54.000 0.059 0.000 0.828 15 D CB 0.001 40.828 40.800 0.045 0.000 0.967 15 D HN 0.158 nan 8.370 nan 0.000 0.464 16 R N 0.822 121.344 120.500 0.036 0.000 2.092 16 R HA 0.037 4.369 4.340 -0.013 0.000 0.231 16 R C 2.237 178.564 176.300 0.046 0.000 1.119 16 R CA 0.705 56.830 56.100 0.041 0.000 0.970 16 R CB -0.664 29.665 30.300 0.048 0.000 0.864 16 R HN 0.182 nan 8.270 nan 0.000 0.440 17 I N -0.050 120.544 120.570 0.039 0.000 2.252 17 I HA -0.234 3.928 4.170 -0.013 0.000 0.245 17 I C 2.599 178.747 176.117 0.052 0.000 1.102 17 I CA 1.270 62.599 61.300 0.050 0.000 1.385 17 I CB -0.315 37.710 38.000 0.042 0.000 1.064 17 I HN 0.216 nan 8.210 nan 0.000 0.414 18 R N 0.843 121.375 120.500 0.053 0.000 2.096 18 R HA -0.191 4.141 4.340 -0.013 0.000 0.235 18 R C 1.631 177.951 176.300 0.034 0.000 1.127 18 R CA 1.880 58.005 56.100 0.042 0.000 0.968 18 R CB -0.075 30.249 30.300 0.040 0.000 0.861 18 R HN 0.307 nan 8.270 nan 0.000 0.440 19 D N -0.675 119.746 120.400 0.035 0.000 2.183 19 D HA -0.080 4.552 4.640 -0.013 0.000 0.205 19 D C 1.542 177.859 176.300 0.029 0.000 0.962 19 D CA 1.397 55.415 54.000 0.030 0.000 0.849 19 D CB 0.473 41.291 40.800 0.031 0.000 0.978 19 D HN 0.313 nan 8.370 nan 0.000 0.488 20 V N -4.359 115.576 119.914 0.035 0.000 3.398 20 V HA 0.597 4.709 4.120 -0.013 0.000 0.298 20 V C 0.751 176.868 176.094 0.039 0.000 1.496 20 V CA 0.324 62.644 62.300 0.034 0.000 1.044 20 V CB 0.268 32.114 31.823 0.038 0.000 0.880 20 V HN 0.164 nan 8.190 nan 0.000 0.443 21 G N 1.032 109.859 108.800 0.044 0.000 2.730 21 G HA2 -0.078 3.874 3.960 -0.013 0.000 0.686 21 G HA3 -0.078 3.874 3.960 -0.013 0.000 0.686 21 G C -1.770 173.173 174.900 0.073 0.000 1.343 21 G CA -0.178 44.952 45.100 0.051 0.000 0.826 21 G HN 0.252 nan 8.290 nan 0.000 0.582 22 P HA 0.017 nan 4.420 nan 0.000 0.216 22 P C 1.267 178.651 177.300 0.139 0.000 1.153 22 P CA 1.802 64.964 63.100 0.102 0.000 0.848 22 P CB 0.019 31.771 31.700 0.087 0.000 0.787 23 D N -1.377 119.106 120.400 0.139 0.000 2.117 23 D HA -0.154 4.478 4.640 -0.013 0.000 0.198 23 D C 2.103 178.515 176.300 0.187 0.000 0.982 23 D CA 0.931 55.042 54.000 0.185 0.000 0.828 23 D CB -0.288 40.626 40.800 0.190 0.000 0.967 23 D HN -0.068 nan 8.370 nan 0.000 0.464 24 R N 1.134 121.711 120.500 0.130 0.000 2.066 24 R HA 0.036 4.368 4.340 -0.013 0.000 0.232 24 R C 1.852 178.217 176.300 0.108 0.000 1.131 24 R CA 1.705 57.870 56.100 0.109 0.000 0.955 24 R CB -0.873 29.466 30.300 0.066 0.000 0.851 24 R HN 0.114 nan 8.270 nan 0.000 0.432 25 A N 0.312 123.204 122.820 0.120 0.000 1.908 25 A HA -0.047 4.265 4.320 -0.013 0.000 0.218 25 A C 2.374 180.059 177.584 0.170 0.000 1.181 25 A CA 1.917 54.041 52.037 0.144 0.000 0.627 25 A CB -1.084 18.013 19.000 0.161 0.000 0.818 25 A HN 0.495 nan 8.150 nan 0.000 0.445 26 A N -0.724 122.223 122.820 0.211 0.000 1.969 26 A HA -0.001 4.311 4.320 -0.013 0.000 0.218 26 A C 2.397 180.107 177.584 0.210 0.000 1.169 26 A CA 1.851 54.053 52.037 0.275 0.000 0.635 26 A CB -0.703 18.494 19.000 0.330 0.000 0.810 26 A HN 0.449 nan 8.150 nan 0.000 0.445 27 S N -0.063 115.729 115.700 0.152 0.000 2.368 27 S HA -0.174 4.289 4.470 -0.013 0.000 0.225 27 S C 1.813 176.416 174.600 0.004 0.000 1.030 27 S CA 1.576 59.823 58.200 0.078 0.000 0.999 27 S CB -0.293 62.990 63.200 0.139 0.000 0.844 27 S HN 0.726 nan 8.310 nan 0.000 0.459 28 E N 0.039 120.248 120.200 0.016 0.000 2.051 28 E HA -0.207 4.135 4.350 -0.013 0.000 0.192 28 E C 1.780 178.470 176.600 0.150 0.000 0.991 28 E CA 1.332 57.761 56.400 0.048 0.000 0.799 28 E CB -0.219 29.532 29.700 0.085 0.000 0.748 28 E HN 0.701 nan 8.360 nan 0.000 0.449 29 W N 1.723 122.918 121.300 -0.174 0.000 2.333 29 W HA -0.218 4.424 4.660 -0.030 0.000 0.316 29 W C 1.697 178.119 176.519 -0.161 0.000 1.215 29 W CA 1.468 58.618 57.345 -0.326 0.000 1.278 29 W CB -0.614 28.282 29.460 -0.940 0.000 1.154 29 W HN -0.038 nan 8.180 nan 0.000 0.486 30 L N 0.041 120.956 121.223 -0.513 0.000 1.989 30 L HA -0.257 4.075 4.340 -0.013 0.000 0.211 30 L C 2.591 179.273 176.870 -0.313 0.000 1.071 30 L CA 1.365 55.812 54.840 -0.655 0.000 0.749 30 L CB -1.205 40.603 42.059 -0.419 0.000 0.890 30 L HN 0.047 nan 8.230 nan 0.000 0.431 31 L N -0.176 120.979 121.223 -0.114 0.000 2.093 31 L HA -0.169 4.163 4.340 -0.013 0.000 0.208 31 L C 2.778 179.697 176.870 0.082 0.000 1.085 31 L CA 1.611 56.456 54.840 0.009 0.000 0.755 31 L CB -0.744 41.354 42.059 0.065 0.000 0.904 31 L HN 0.295 nan 8.230 nan 0.000 0.435 32 R N -1.322 119.252 120.500 0.122 0.000 2.189 32 R HA -0.096 4.236 4.340 -0.013 0.000 0.223 32 R C 1.443 177.831 176.300 0.145 0.000 1.092 32 R CA 1.556 57.678 56.100 0.038 0.000 0.989 32 R CB -1.150 29.046 30.300 -0.173 0.000 0.876 32 R HN 0.329 nan 8.270 nan 0.000 0.457 33 C N 1.222 120.532 119.300 0.017 0.000 2.693 33 C HA 0.393 4.845 4.460 -0.013 0.000 0.286 33 C C 1.250 176.200 174.990 -0.066 0.000 1.277 33 C CA 0.153 59.175 59.018 0.006 0.000 1.705 33 C CB -0.604 27.016 27.740 -0.201 0.000 1.879 33 C HN 0.845 nan 8.230 nan 0.000 0.607 34 G N 0.776 109.547 108.800 -0.047 0.000 2.137 34 G HA2 0.010 3.962 3.960 -0.013 0.000 0.237 34 G HA3 0.010 3.962 3.960 -0.013 0.000 0.237 34 G C 0.053 174.900 174.900 -0.089 0.000 1.002 34 G CA 0.298 45.367 45.100 -0.052 0.000 0.702 34 G HN 0.870 nan 8.290 nan 0.000 0.515 35 A N -0.738 122.005 122.820 -0.128 0.000 2.261 35 A HA 1.001 5.313 4.320 -0.013 0.000 0.323 35 A C 0.154 177.697 177.584 -0.069 0.000 1.107 35 A CA -0.399 51.562 52.037 -0.126 0.000 0.883 35 A CB 0.971 19.845 19.000 -0.211 0.000 1.251 35 A HN 0.633 nan 8.150 nan 0.000 0.502 36 M N 0.217 119.812 119.600 -0.009 0.000 2.619 36 M HA 0.591 5.063 4.480 -0.013 0.000 0.297 36 M C -0.818 175.620 176.300 0.229 0.000 1.229 36 M CA -0.909 54.456 55.300 0.108 0.000 0.860 36 M CB 2.219 34.902 32.600 0.138 0.000 1.741 36 M HN 0.748 nan 8.290 nan 0.000 0.462 37 V N -0.620 119.377 119.914 0.137 0.000 3.078 37 V HA 0.800 4.913 4.120 -0.013 0.000 0.311 37 V C -1.361 174.381 176.094 -0.587 0.000 1.138 37 V CA -0.801 61.408 62.300 -0.152 0.000 1.007 37 V CB 2.319 33.983 31.823 -0.264 0.000 1.045 37 V HN 1.010 nan 8.190 nan 0.000 0.432 38 R N 1.948 121.829 120.500 -1.031 0.000 2.532 38 R HA 0.571 4.903 4.340 -0.013 0.000 0.297 38 R C -1.795 174.061 176.300 -0.740 0.000 0.984 38 R CA -0.603 54.781 56.100 -1.193 0.000 0.884 38 R CB 1.688 30.835 30.300 -1.921 0.000 1.182 38 R HN 0.846 nan 8.270 nan 0.000 0.442 39 Y N 2.172 122.269 120.300 -0.339 0.000 2.304 39 Y HA 0.162 4.703 4.550 -0.016 0.000 0.327 39 Y C 0.880 176.670 175.900 -0.184 0.000 1.209 39 Y CA -0.272 57.729 58.100 -0.165 0.000 1.299 39 Y CB 0.476 38.925 38.460 -0.019 0.000 1.249 39 Y HN 0.348 nan 8.280 nan 0.000 0.519 40 H N 1.502 120.632 119.070 0.100 0.000 3.167 40 H HA 0.034 4.582 4.556 -0.014 0.000 0.306 40 H C 1.257 176.601 175.328 0.028 0.000 0.965 40 H CA 1.805 57.858 56.048 0.008 0.000 1.408 40 H CB 0.199 29.922 29.762 -0.066 0.000 1.406 40 H HN 0.984 nan 8.280 nan 0.000 0.576 41 G N 3.321 112.172 108.800 0.086 0.000 2.195 41 G HA2 -0.218 3.735 3.960 -0.013 0.000 0.246 41 G HA3 -0.218 3.735 3.960 -0.013 0.000 0.246 41 G C 0.102 175.029 174.900 0.044 0.000 0.984 41 G CA -0.148 44.990 45.100 0.064 0.000 0.633 41 G HN 0.595 nan 8.290 nan 0.000 0.525 42 Q N -0.439 119.370 119.800 0.016 0.000 2.337 42 Q HA 0.521 4.853 4.340 -0.013 0.000 0.266 42 Q C 0.780 176.732 176.000 -0.079 0.000 1.023 42 Q CA -0.525 55.269 55.803 -0.015 0.000 0.829 42 Q CB 1.961 30.695 28.738 -0.006 0.000 1.306 42 Q HN 0.332 nan 8.270 nan 0.000 0.449 43 Q N 1.946 121.722 119.800 -0.040 0.000 2.137 43 Q HA -0.006 4.326 4.340 -0.013 0.000 0.198 43 Q C -0.113 175.884 176.000 -0.005 0.000 0.960 43 Q CA 0.900 56.691 55.803 -0.020 0.000 0.847 43 Q CB 0.532 29.278 28.738 0.013 0.000 0.915 43 Q HN 0.421 nan 8.270 nan 0.000 0.448 44 R N -0.342 120.153 120.500 -0.008 0.000 2.459 44 R HA 0.157 4.489 4.340 -0.013 0.000 0.281 44 R C -1.222 175.057 176.300 -0.035 0.000 1.050 44 R CA -0.446 55.687 56.100 0.055 0.000 1.055 44 R CB 0.585 30.910 30.300 0.042 0.000 1.045 44 R HN 0.066 nan 8.270 nan 0.000 0.495 45 W N 1.124 122.373 121.300 -0.085 0.000 2.381 45 W HA 0.204 4.854 4.660 -0.016 0.000 0.329 45 W C 0.055 176.495 176.519 -0.132 0.000 1.157 45 W CA -0.398 56.870 57.345 -0.128 0.000 1.240 45 W CB 0.854 30.251 29.460 -0.105 0.000 1.199 45 W HN 0.160 nan 8.180 nan 0.000 0.579 46 Q N 3.264 123.063 119.800 -0.001 0.000 2.314 46 Q HA 0.118 4.450 4.340 -0.013 0.000 0.257 46 Q C 0.648 176.678 176.000 0.050 0.000 0.975 46 Q CA 0.021 55.805 55.803 -0.031 0.000 0.933 46 Q CB 0.973 29.601 28.738 -0.183 0.000 1.195 46 Q HN 0.724 nan 8.270 nan 0.000 0.426 47 K N 0.075 120.508 120.400 0.056 0.000 2.511 47 K HA 0.160 4.472 4.320 -0.013 0.000 0.209 47 K C -0.189 176.418 176.600 0.012 0.000 1.301 47 K CA -0.184 56.125 56.287 0.037 0.000 0.967 47 K CB 0.863 33.382 32.500 0.032 0.000 1.109 47 K HN 0.232 nan 8.250 nan 0.000 0.561 48 D N 0.650 121.051 120.400 0.001 0.000 2.381 48 D HA 0.063 4.695 4.640 -0.013 0.000 0.235 48 D C 0.418 176.691 176.300 -0.046 0.000 1.068 48 D CA -0.855 53.103 54.000 -0.070 0.000 0.832 48 D CB 0.943 41.583 40.800 -0.266 0.000 1.101 48 D HN 0.112 nan 8.370 nan 0.000 0.515 49 Y N 4.552 124.790 120.300 -0.104 0.000 2.139 49 Y HA -0.298 4.245 4.550 -0.012 0.000 0.282 49 Y C 1.338 177.205 175.900 -0.055 0.000 1.179 49 Y CA 1.890 59.951 58.100 -0.065 0.000 1.161 49 Y CB 0.086 38.511 38.460 -0.059 0.000 0.970 49 Y HN 0.423 nan 8.280 nan 0.000 0.511 50 N N -0.715 118.035 118.700 0.084 0.000 2.550 50 N HA -0.084 4.649 4.740 -0.013 0.000 0.186 50 N C 0.381 175.962 175.510 0.119 0.000 1.110 50 N CA 1.199 54.296 53.050 0.079 0.000 0.912 50 N CB -0.369 38.139 38.487 0.034 0.000 0.968 50 N HN 0.657 nan 8.380 nan 0.000 0.448 51 H N -0.931 118.143 119.070 0.007 0.000 2.594 51 H HA 0.256 4.805 4.556 -0.011 0.000 0.279 51 H C 0.148 175.448 175.328 -0.046 0.000 1.042 51 H CA -0.568 55.472 56.048 -0.012 0.000 1.177 51 H CB 0.803 30.565 29.762 -0.001 0.000 1.524 51 H HN -0.024 nan 8.280 nan 0.000 0.537 52 L N 3.604 124.835 121.223 0.014 0.000 2.514 52 L HA 0.050 4.383 4.340 -0.013 0.000 0.280 52 L C -1.652 175.205 176.870 -0.021 0.000 1.223 52 L CA -1.752 53.066 54.840 -0.037 0.000 0.864 52 L CB 0.166 42.138 42.059 -0.144 0.000 1.118 52 L HN 0.076 nan 8.230 nan 0.000 0.494 53 P HA 0.046 nan 4.420 nan 0.000 0.271 53 P C 0.307 177.614 177.300 0.011 0.000 1.218 53 P CA -0.335 62.736 63.100 -0.049 0.000 0.780 53 P CB 0.810 32.385 31.700 -0.210 0.000 0.901 54 T N -0.627 113.947 114.554 0.033 0.000 2.814 54 T HA 0.225 4.567 4.350 -0.013 0.000 0.254 54 T C 1.132 175.868 174.700 0.060 0.000 1.037 54 T CA 0.690 62.812 62.100 0.038 0.000 1.143 54 T CB -1.311 67.576 68.868 0.032 0.000 0.866 54 T HN 0.772 nan 8.240 nan 0.000 0.431 55 G N 2.812 111.664 108.800 0.085 0.000 2.914 55 G HA2 -0.053 3.900 3.960 -0.013 0.000 0.254 55 G HA3 -0.053 3.900 3.960 -0.013 0.000 0.254 55 G C -2.588 172.338 174.900 0.044 0.000 1.449 55 G CA -0.544 44.634 45.100 0.130 0.000 0.925 55 G HN 0.673 nan 8.290 nan 0.000 0.555 56 P HA 0.394 nan 4.420 nan 0.000 0.275 56 P C 0.454 177.707 177.300 -0.080 0.000 1.227 56 P CA -0.608 62.446 63.100 -0.075 0.000 0.781 56 P CB 0.555 32.167 31.700 -0.147 0.000 0.906 57 L N 3.404 124.596 121.223 -0.052 0.000 2.700 57 L HA -0.097 4.235 4.340 -0.013 0.000 0.272 57 L C 0.814 177.649 176.870 -0.059 0.000 1.176 57 L CA 0.881 55.699 54.840 -0.037 0.000 0.961 57 L CB -0.750 41.297 42.059 -0.022 0.000 1.249 57 L HN 0.570 nan 8.230 nan 0.000 0.487 58 D N 1.260 121.630 120.400 -0.050 0.000 2.981 58 D HA -0.239 4.393 4.640 -0.013 0.000 0.223 58 D C 1.358 177.587 176.300 -0.117 0.000 1.151 58 D CA 1.443 55.414 54.000 -0.049 0.000 0.827 58 D CB -0.254 40.536 40.800 -0.017 0.000 1.101 58 D HN 0.638 nan 8.370 nan 0.000 0.426 59 K N -0.711 119.550 120.400 -0.232 0.000 2.076 59 K HA -0.099 4.214 4.320 -0.013 0.000 0.204 59 K C 0.218 176.521 176.600 -0.494 0.000 1.051 59 K CA 0.530 56.574 56.287 -0.404 0.000 0.949 59 K CB 0.040 32.169 32.500 -0.618 0.000 0.726 59 K HN 0.219 nan 8.250 nan 0.000 0.443 60 Y N 2.301 122.421 120.300 -0.301 0.000 2.359 60 Y HA 0.155 4.696 4.550 -0.014 0.000 0.334 60 Y C -0.005 175.663 175.900 -0.387 0.000 1.058 60 Y CA -0.363 57.406 58.100 -0.552 0.000 1.244 60 Y CB 0.866 38.611 38.460 -1.191 0.000 1.187 60 Y HN -0.186 nan 8.280 nan 0.000 0.510 61 K N 4.912 125.325 120.400 0.022 0.000 2.323 61 K HA 0.418 4.730 4.320 -0.013 0.000 0.259 61 K C -0.584 176.311 176.600 0.493 0.000 0.947 61 K CA -0.664 55.770 56.287 0.246 0.000 0.819 61 K CB 2.173 34.745 32.500 0.120 0.000 1.109 61 K HN 0.646 nan 8.250 nan 0.000 0.429 62 I N 2.578 123.432 120.570 0.473 0.000 2.598 62 I HA -0.091 4.071 4.170 -0.013 0.000 0.284 62 I C 1.794 178.037 176.117 0.210 0.000 1.140 62 I CA 0.415 61.904 61.300 0.315 0.000 1.420 62 I CB 0.589 38.717 38.000 0.213 0.000 1.387 62 I HN 0.646 nan 8.210 nan 0.000 0.553 63 Q N 5.559 125.299 119.800 -0.101 0.000 2.390 63 Q HA 0.300 4.632 4.340 -0.013 0.000 0.216 63 Q C 0.164 176.046 176.000 -0.197 0.000 0.916 63 Q CA 0.295 55.877 55.803 -0.368 0.000 0.911 63 Q CB 0.669 28.815 28.738 -0.987 0.000 1.035 63 Q HN 0.825 nan 8.270 nan 0.000 0.541 64 A N 0.529 123.197 122.820 -0.255 0.000 2.449 64 A HA 0.677 4.989 4.320 -0.013 0.000 0.302 64 A C -1.384 176.143 177.584 -0.095 0.000 1.048 64 A CA -0.688 51.256 52.037 -0.155 0.000 0.708 64 A CB 1.293 20.177 19.000 -0.193 0.000 1.274 64 A HN 0.306 nan 8.150 nan 0.000 0.410 65 I N 1.351 122.006 120.570 0.142 0.000 2.545 65 I HA 0.403 4.566 4.170 -0.013 0.000 0.292 65 I C -1.289 175.014 176.117 0.310 0.000 1.040 65 I CA -0.401 61.031 61.300 0.219 0.000 1.068 65 I CB 2.400 40.487 38.000 0.144 0.000 1.251 65 I HN 0.637 nan 8.210 nan 0.000 0.424 66 D N 5.739 126.319 120.400 0.301 0.000 2.389 66 D HA 0.487 5.119 4.640 -0.013 0.000 0.256 66 D C -0.867 175.426 176.300 -0.011 0.000 1.239 66 D CA -0.280 53.759 54.000 0.065 0.000 0.925 66 D CB 1.643 42.309 40.800 -0.222 0.000 1.145 66 D HN 0.564 nan 8.370 nan 0.000 0.542 67 A N 3.346 126.160 122.820 -0.010 0.000 2.582 67 A HA 0.566 4.879 4.320 -0.013 0.000 0.336 67 A C -0.102 177.441 177.584 -0.068 0.000 1.445 67 A CA -0.408 51.596 52.037 -0.054 0.000 0.997 67 A CB 0.293 19.268 19.000 -0.042 0.000 1.148 67 A HN 0.372 nan 8.150 nan 0.000 0.514 68 T N 1.777 116.275 114.554 -0.093 0.000 2.792 68 T HA 0.430 4.772 4.350 -0.013 0.000 0.280 68 T C -0.499 174.133 174.700 -0.114 0.000 0.990 68 T CA -0.075 61.962 62.100 -0.105 0.000 0.960 68 T CB 0.853 69.659 68.868 -0.104 0.000 0.939 68 T HN 0.642 nan 8.240 nan 0.000 0.439 69 D N 1.383 121.694 120.400 -0.149 0.000 2.699 69 D HA -0.137 4.496 4.640 -0.013 0.000 0.239 69 D C -0.132 176.102 176.300 -0.109 0.000 1.136 69 D CA 0.935 54.850 54.000 -0.142 0.000 0.668 69 D CB -0.712 40.038 40.800 -0.084 0.000 1.060 69 D HN 0.474 nan 8.370 nan 0.000 0.429 70 S N -0.467 115.161 115.700 -0.121 0.000 2.568 70 S HA 0.490 4.952 4.470 -0.013 0.000 0.302 70 S C 1.187 175.787 174.600 -0.001 0.000 1.082 70 S CA -0.294 57.860 58.200 -0.077 0.000 1.009 70 S CB 1.484 64.620 63.200 -0.108 0.000 1.069 70 S HN 0.380 nan 8.310 nan 0.000 0.500 71 C N 4.424 123.755 119.300 0.052 0.000 2.614 71 C HA 0.490 4.943 4.460 -0.013 0.000 0.299 71 C C 0.987 176.065 174.990 0.146 0.000 1.293 71 C CA -1.018 58.134 59.018 0.223 0.000 1.713 71 C CB -2.590 25.220 27.740 0.117 0.000 1.890 71 C HN 0.747 nan 8.230 nan 0.000 0.602 72 I N 1.121 121.713 120.570 0.037 0.000 2.752 72 I HA 0.487 4.650 4.170 -0.013 0.000 0.287 72 I C -0.207 176.016 176.117 0.177 0.000 1.188 72 I CA 0.429 61.735 61.300 0.011 0.000 1.427 72 I CB 0.447 38.269 38.000 -0.296 0.000 1.365 72 I HN 0.611 nan 8.210 nan 0.000 0.585 73 M N 3.691 123.407 119.600 0.192 0.000 2.694 73 M HA 0.429 4.901 4.480 -0.013 0.000 0.276 73 M C 0.290 176.787 176.300 0.328 0.000 1.167 73 M CA -0.112 55.391 55.300 0.338 0.000 0.849 73 M CB 1.749 34.501 32.600 0.252 0.000 1.705 73 M HN 1.076 nan 8.290 nan 0.000 0.504 74 S N 1.765 117.741 115.700 0.460 0.000 4.137 74 S HA -0.346 4.117 4.470 -0.013 0.000 0.541 74 S C 1.071 175.835 174.600 0.274 0.000 1.855 74 S CA 2.054 60.446 58.200 0.319 0.000 4.197 74 S CB -2.202 61.099 63.200 0.168 0.000 0.627 74 S HN 1.670 nan 8.310 nan 0.000 0.490 75 I N 0.921 121.559 120.570 0.114 0.000 3.083 75 I HA 0.309 4.471 4.170 -0.013 0.000 0.273 75 I C 2.262 178.313 176.117 -0.110 0.000 1.297 75 I CA 1.134 62.445 61.300 0.019 0.000 1.452 75 I CB -1.388 36.603 38.000 -0.015 0.000 1.078 75 I HN 0.652 nan 8.210 nan 0.000 0.484 76 G N 1.436 110.169 108.800 -0.111 0.000 2.432 76 G HA2 -0.203 3.749 3.960 -0.013 0.000 0.219 76 G HA3 -0.203 3.749 3.960 -0.013 0.000 0.219 76 G C 1.191 175.538 174.900 -0.922 0.000 1.135 76 G CA 0.448 45.277 45.100 -0.450 0.000 0.767 76 G HN 0.460 nan 8.290 nan 0.000 0.550 77 F N 1.299 121.106 119.950 -0.239 0.000 2.641 77 F HA 0.071 4.597 4.527 -0.002 0.000 0.298 77 F C 1.905 177.586 175.800 -0.197 0.000 1.146 77 F CA 0.558 58.468 58.000 -0.149 0.000 1.464 77 F CB 0.096 39.160 39.000 0.106 0.000 1.101 77 F HN 0.062 nan 8.300 nan 0.000 0.585 78 D N -1.105 119.207 120.400 -0.146 0.000 2.310 78 D HA -0.149 4.484 4.640 -0.013 0.000 0.212 78 D C 1.750 177.894 176.300 -0.260 0.000 0.965 78 D CA 1.093 54.995 54.000 -0.165 0.000 0.879 78 D CB -0.396 40.294 40.800 -0.185 0.000 0.921 78 D HN 0.375 nan 8.370 nan 0.000 0.510 79 H N -0.563 118.240 119.070 -0.445 0.000 2.491 79 H HA 0.052 4.588 4.556 -0.034 0.000 0.290 79 H C 1.817 177.089 175.328 -0.093 0.000 1.050 79 H CA 0.727 56.562 56.048 -0.354 0.000 1.309 79 H CB 0.145 29.558 29.762 -0.581 0.000 1.392 79 H HN 0.069 nan 8.280 nan 0.000 0.554 80 M N -0.000 119.649 119.600 0.082 0.000 2.619 80 M HA -0.062 4.410 4.480 -0.013 0.000 0.251 80 M C 1.873 178.240 176.300 0.112 0.000 1.106 80 M CA 0.661 56.069 55.300 0.180 0.000 1.086 80 M CB -0.068 32.696 32.600 0.273 0.000 1.465 80 M HN 0.361 nan 8.290 nan 0.000 0.506 81 E N 1.154 121.390 120.200 0.061 0.000 2.118 81 E HA -0.140 4.203 4.350 -0.013 0.000 0.195 81 E C 1.698 178.319 176.600 0.034 0.000 0.992 81 E CA 1.536 57.961 56.400 0.043 0.000 0.804 81 E CB 0.027 29.740 29.700 0.022 0.000 0.741 81 E HN 0.518 nan 8.360 nan 0.000 0.458 82 G N 0.416 109.241 108.800 0.041 0.000 3.189 82 G HA2 0.177 4.129 3.960 -0.013 0.000 0.225 82 G HA3 0.177 4.129 3.960 -0.013 0.000 0.225 82 G C 0.563 175.476 174.900 0.021 0.000 1.159 82 G CA -0.389 44.727 45.100 0.027 0.000 0.763 82 G HN 0.039 nan 8.290 nan 0.000 0.549 83 L N 0.792 122.041 121.223 0.042 0.000 2.319 83 L HA 0.274 4.606 4.340 -0.013 0.000 0.280 83 L C 0.987 177.820 176.870 -0.062 0.000 1.099 83 L CA -0.570 54.296 54.840 0.044 0.000 0.828 83 L CB 1.555 43.685 42.059 0.118 0.000 1.150 83 L HN 0.037 nan 8.230 nan 0.000 0.442 84 Q N 2.220 121.885 119.800 -0.225 0.000 2.378 84 Q HA 0.059 4.391 4.340 -0.013 0.000 0.216 84 Q C 0.193 175.846 176.000 -0.579 0.000 0.892 84 Q CA 0.855 56.327 55.803 -0.551 0.000 0.931 84 Q CB 0.485 28.621 28.738 -1.005 0.000 1.086 84 Q HN 0.693 nan 8.270 nan 0.000 0.528 85 Y N -0.554 119.783 120.300 0.062 0.000 2.707 85 Y HA 0.258 4.800 4.550 -0.014 0.000 0.249 85 Y C 0.301 176.342 175.900 0.236 0.000 1.166 85 Y CA -0.670 57.493 58.100 0.105 0.000 1.184 85 Y CB 0.838 39.298 38.460 -0.001 0.000 1.240 85 Y HN -0.293 nan 8.280 nan 0.000 0.547 86 V N 1.892 121.933 119.914 0.213 0.000 2.470 86 V HA 0.038 4.150 4.120 -0.013 0.000 0.276 86 V C 0.642 176.779 176.094 0.072 0.000 1.040 86 V CA 0.471 62.855 62.300 0.141 0.000 1.008 86 V CB 1.105 32.986 31.823 0.096 0.000 0.990 86 V HN 0.463 nan 8.190 nan 0.000 0.477 87 E N 2.961 123.201 120.200 0.067 0.000 2.399 87 E HA 0.199 4.541 4.350 -0.013 0.000 0.205 87 E C -0.021 176.595 176.600 0.026 0.000 0.906 87 E CA 0.166 56.589 56.400 0.038 0.000 0.998 87 E CB 0.688 30.427 29.700 0.066 0.000 1.002 87 E HN 0.598 nan 8.360 nan 0.000 0.501 88 K N 1.125 121.549 120.400 0.040 0.000 2.482 88 K HA 0.536 4.849 4.320 -0.013 0.000 0.251 88 K C -1.122 175.546 176.600 0.114 0.000 0.936 88 K CA -0.299 56.039 56.287 0.084 0.000 0.791 88 K CB 2.555 35.114 32.500 0.098 0.000 1.213 88 K HN -0.107 nan 8.250 nan 0.000 0.428 89 I N 2.179 122.831 120.570 0.138 0.000 2.534 89 I HA 0.386 4.548 4.170 -0.013 0.000 0.288 89 I C -0.780 175.433 176.117 0.158 0.000 1.077 89 I CA -0.789 60.607 61.300 0.160 0.000 1.051 89 I CB 2.266 40.370 38.000 0.173 0.000 1.234 89 I HN 0.444 nan 8.210 nan 0.000 0.425 90 R N 7.085 127.673 120.500 0.147 0.000 2.393 90 R HA 0.700 5.033 4.340 -0.013 0.000 0.315 90 R C -1.861 174.486 176.300 0.078 0.000 0.952 90 R CA -0.539 55.627 56.100 0.109 0.000 0.842 90 R CB 1.168 31.523 30.300 0.092 0.000 1.163 90 R HN 0.635 nan 8.270 nan 0.000 0.450 91 L N 5.262 126.519 121.223 0.057 0.000 2.316 91 L HA 0.519 4.851 4.340 -0.013 0.000 0.280 91 L C -0.859 175.997 176.870 -0.024 0.000 1.006 91 L CA -0.954 53.907 54.840 0.034 0.000 0.836 91 L CB 1.730 43.827 42.059 0.063 0.000 1.221 91 L HN 0.675 nan 8.230 nan 0.000 0.418 92 C N 4.613 123.881 119.300 -0.054 0.000 2.446 92 C HA 0.365 4.817 4.460 -0.013 0.000 0.329 92 C C 0.356 175.256 174.990 -0.150 0.000 1.166 92 C CA -0.752 58.214 59.018 -0.087 0.000 1.341 92 C CB 0.465 28.168 27.740 -0.062 0.000 1.970 92 C HN 0.968 nan 8.230 nan 0.000 0.452 93 K N 3.540 123.824 120.400 -0.193 0.000 3.148 93 K HA -0.186 4.126 4.320 -0.013 0.000 0.267 93 K C -0.325 175.878 176.600 -0.661 0.000 0.996 93 K CA 0.632 56.679 56.287 -0.399 0.000 0.737 93 K CB -1.884 30.474 32.500 -0.237 0.000 1.308 93 K HN 0.778 nan 8.250 nan 0.000 0.470 94 C N 1.859 120.902 119.300 -0.427 0.000 2.135 94 C HA 0.196 4.649 4.460 -0.013 0.000 0.345 94 C C 1.584 176.406 174.990 -0.281 0.000 1.067 94 C CA -0.920 57.919 59.018 -0.299 0.000 1.517 94 C CB -0.614 27.089 27.740 -0.062 0.000 1.923 94 C HN 0.420 nan 8.230 nan 0.000 0.466 95 H N 0.677 119.620 119.070 -0.212 0.000 2.547 95 H HA -0.007 4.541 4.556 -0.014 0.000 0.272 95 H C 0.859 176.004 175.328 -0.305 0.000 0.989 95 H CA 1.290 57.149 56.048 -0.315 0.000 1.214 95 H CB 0.228 29.707 29.762 -0.471 0.000 1.389 95 H HN 0.725 nan 8.280 nan 0.000 0.577 96 Y N -0.134 120.229 120.300 0.105 0.000 2.478 96 Y HA 0.177 4.728 4.550 0.000 0.000 0.261 96 Y C 1.299 177.269 175.900 0.117 0.000 1.127 96 Y CA -0.551 57.609 58.100 0.100 0.000 1.288 96 Y CB 0.635 39.146 38.460 0.085 0.000 1.084 96 Y HN -0.015 nan 8.280 nan 0.000 0.530 97 I N 1.977 122.686 120.570 0.233 0.000 2.634 97 I HA 0.018 4.180 4.170 -0.013 0.000 0.284 97 I C 0.139 176.339 176.117 0.139 0.000 1.124 97 I CA 0.538 61.967 61.300 0.214 0.000 1.417 97 I CB 0.765 38.875 38.000 0.183 0.000 1.396 97 I HN 0.292 nan 8.210 nan 0.000 0.571 98 E N 3.547 123.819 120.200 0.120 0.000 2.423 98 E HA 0.182 4.524 4.350 -0.013 0.000 0.269 98 E C -0.089 176.532 176.600 0.035 0.000 0.948 98 E CA -0.802 55.642 56.400 0.074 0.000 0.802 98 E CB 1.128 30.878 29.700 0.083 0.000 1.339 98 E HN 0.416 nan 8.360 nan 0.000 0.445 99 D N 0.767 121.180 120.400 0.022 0.000 2.158 99 D HA -0.147 4.486 4.640 -0.013 0.000 0.197 99 D C 1.766 178.061 176.300 -0.008 0.000 0.995 99 D CA 1.623 55.624 54.000 0.001 0.000 0.846 99 D CB -0.461 40.341 40.800 0.005 0.000 0.941 99 D HN 0.664 nan 8.370 nan 0.000 0.456 100 G N 0.052 108.860 108.800 0.012 0.000 2.432 100 G HA2 -0.239 3.713 3.960 -0.013 0.000 0.219 100 G HA3 -0.239 3.713 3.960 -0.013 0.000 0.219 100 G C 1.899 176.794 174.900 -0.007 0.000 1.135 100 G CA 0.923 46.029 45.100 0.011 0.000 0.767 100 G HN 0.331 nan 8.290 nan 0.000 0.550 101 C N 0.340 119.637 119.300 -0.006 0.000 2.453 101 C HA 0.088 4.540 4.460 -0.013 0.000 0.277 101 C C 2.840 177.658 174.990 -0.286 0.000 1.262 101 C CA 0.402 59.360 59.018 -0.099 0.000 1.718 101 C CB -1.096 26.632 27.740 -0.020 0.000 2.031 101 C HN 0.414 nan 8.230 nan 0.000 0.480 102 L N 0.645 121.753 121.223 -0.192 0.000 2.093 102 L HA -0.133 4.199 4.340 -0.013 0.000 0.208 102 L C 2.621 179.390 176.870 -0.168 0.000 1.085 102 L CA 1.464 56.188 54.840 -0.194 0.000 0.755 102 L CB -0.790 41.198 42.059 -0.118 0.000 0.904 102 L HN 0.441 nan 8.230 nan 0.000 0.435 103 E N 0.088 120.222 120.200 -0.110 0.000 2.058 103 E HA -0.271 4.072 4.350 -0.013 0.000 0.194 103 E C 2.279 178.821 176.600 -0.098 0.000 0.997 103 E CA 1.211 57.558 56.400 -0.088 0.000 0.801 103 E CB -0.122 29.551 29.700 -0.045 0.000 0.746 103 E HN 0.305 nan 8.360 nan 0.000 0.450 104 R N 0.864 121.316 120.500 -0.080 0.000 2.091 104 R HA -0.165 4.168 4.340 -0.013 0.000 0.238 104 R C 2.334 178.608 176.300 -0.043 0.000 1.136 104 R CA 1.148 57.220 56.100 -0.046 0.000 0.959 104 R CB -0.250 30.051 30.300 0.001 0.000 0.856 104 R HN 0.165 nan 8.270 nan 0.000 0.437 105 L N 0.620 121.780 121.223 -0.105 0.000 2.017 105 L HA -0.178 4.154 4.340 -0.013 0.000 0.208 105 L C 2.666 179.576 176.870 0.067 0.000 1.073 105 L CA 1.743 56.583 54.840 -0.001 0.000 0.745 105 L CB -0.437 41.586 42.059 -0.060 0.000 0.894 105 L HN 0.395 nan 8.230 nan 0.000 0.432 106 S N -1.351 114.252 115.700 -0.161 0.000 2.442 106 S HA -0.179 4.284 4.470 -0.013 0.000 0.236 106 S C 1.746 176.266 174.600 -0.135 0.000 1.007 106 S CA 0.714 58.703 58.200 -0.352 0.000 0.965 106 S CB -0.174 62.806 63.200 -0.367 0.000 0.773 106 S HN 0.418 nan 8.310 nan 0.000 0.504 107 Q N 0.468 120.204 119.800 -0.107 0.000 2.360 107 Q HA 0.361 4.694 4.340 -0.013 0.000 0.202 107 Q C -0.106 175.880 176.000 -0.023 0.000 0.915 107 Q CA 0.067 55.794 55.803 -0.126 0.000 0.943 107 Q CB 0.044 28.703 28.738 -0.131 0.000 1.064 107 Q HN 0.589 nan 8.270 nan 0.000 0.511 108 L N 1.572 122.835 121.223 0.066 0.000 2.283 108 L HA 0.113 4.445 4.340 -0.013 0.000 0.287 108 L C 1.456 178.379 176.870 0.088 0.000 1.073 108 L CA -0.130 54.757 54.840 0.078 0.000 0.822 108 L CB 0.613 42.737 42.059 0.109 0.000 1.186 108 L HN 0.039 nan 8.230 nan 0.000 0.436 109 E N 2.101 122.326 120.200 0.041 0.000 2.110 109 E HA -0.211 4.131 4.350 -0.013 0.000 0.193 109 E C 1.514 178.129 176.600 0.024 0.000 0.988 109 E CA 1.368 57.789 56.400 0.036 0.000 0.804 109 E CB 0.079 29.787 29.700 0.013 0.000 0.745 109 E HN 0.766 nan 8.360 nan 0.000 0.458 110 N N 1.219 119.923 118.700 0.007 0.000 2.223 110 N HA -0.182 4.551 4.740 -0.013 0.000 0.185 110 N C 1.910 177.395 175.510 -0.041 0.000 1.016 110 N CA 1.023 54.056 53.050 -0.029 0.000 0.863 110 N CB -0.467 37.998 38.487 -0.036 0.000 0.983 110 N HN 0.238 nan 8.380 nan 0.000 0.429 111 L N 0.407 121.621 121.223 -0.016 0.000 2.179 111 L HA -0.012 4.320 4.340 -0.013 0.000 0.208 111 L C 2.602 179.339 176.870 -0.222 0.000 1.096 111 L CA 0.693 55.458 54.840 -0.125 0.000 0.779 111 L CB -0.403 41.609 42.059 -0.078 0.000 0.922 111 L HN 0.111 nan 8.230 nan 0.000 0.443 112 Q N 0.402 120.211 119.800 0.015 0.000 2.135 112 Q HA -0.231 4.102 4.340 -0.013 0.000 0.204 112 Q C 2.089 178.096 176.000 0.012 0.000 0.981 112 Q CA 1.528 57.401 55.803 0.117 0.000 0.856 112 Q CB -0.045 28.812 28.738 0.199 0.000 0.902 112 Q HN 0.440 nan 8.270 nan 0.000 0.425 113 K N -0.006 120.387 120.400 -0.012 0.000 2.155 113 K HA -0.072 4.241 4.320 -0.013 0.000 0.203 113 K C 2.240 178.821 176.600 -0.032 0.000 1.052 113 K CA 1.510 57.788 56.287 -0.014 0.000 0.948 113 K CB 0.105 32.591 32.500 -0.022 0.000 0.728 113 K HN 0.166 nan 8.250 nan 0.000 0.448 114 S N -0.565 115.093 115.700 -0.071 0.000 2.497 114 S HA 0.167 4.629 4.470 -0.013 0.000 0.221 114 S C 0.826 175.382 174.600 -0.074 0.000 1.037 114 S CA -0.337 57.834 58.200 -0.049 0.000 0.920 114 S CB 0.179 63.361 63.200 -0.030 0.000 0.800 114 S HN -0.047 nan 8.310 nan 0.000 0.505 115 M N 2.103 121.583 119.600 -0.200 0.000 2.246 115 M HA 0.300 4.773 4.480 -0.013 0.000 0.350 115 M C 0.433 176.671 176.300 -0.104 0.000 1.406 115 M CA 0.205 55.353 55.300 -0.253 0.000 1.089 115 M CB 0.661 32.834 32.600 -0.713 0.000 1.782 115 M HN 0.353 nan 8.290 nan 0.000 0.457 116 L N 1.286 122.493 121.223 -0.027 0.000 2.653 116 L HA 0.244 4.576 4.340 -0.013 0.000 0.230 116 L C 0.125 177.046 176.870 0.084 0.000 1.055 116 L CA 0.415 55.276 54.840 0.035 0.000 0.880 116 L CB 0.435 42.520 42.059 0.043 0.000 1.195 116 L HN 0.632 nan 8.230 nan 0.000 0.492 117 E N 0.648 120.907 120.200 0.098 0.000 2.308 117 E HA 0.546 4.889 4.350 -0.013 0.000 0.275 117 E C -1.289 175.414 176.600 0.171 0.000 0.890 117 E CA -0.252 56.260 56.400 0.187 0.000 0.754 117 E CB 3.265 33.101 29.700 0.226 0.000 1.207 117 E HN -0.044 nan 8.360 nan 0.000 0.426 118 M N 1.997 121.701 119.600 0.173 0.000 2.446 118 M HA 0.360 4.833 4.480 -0.013 0.000 0.294 118 M C -1.885 174.482 176.300 0.111 0.000 1.158 118 M CA -0.312 55.076 55.300 0.147 0.000 0.899 118 M CB 2.265 34.961 32.600 0.159 0.000 1.687 118 M HN 0.433 nan 8.290 nan 0.000 0.455 119 E N 4.990 125.264 120.200 0.123 0.000 2.256 119 E HA 0.590 4.932 4.350 -0.013 0.000 0.268 119 E C -1.450 175.146 176.600 -0.006 0.000 0.877 119 E CA -0.585 55.868 56.400 0.089 0.000 0.757 119 E CB 2.705 32.550 29.700 0.240 0.000 1.183 119 E HN 0.587 nan 8.360 nan 0.000 0.418 120 I N 4.137 124.632 120.570 -0.126 0.000 2.468 120 I HA 0.427 4.589 4.170 -0.013 0.000 0.284 120 I C -0.930 175.052 176.117 -0.225 0.000 1.038 120 I CA -0.554 60.672 61.300 -0.123 0.000 1.083 120 I CB 1.053 39.005 38.000 -0.080 0.000 1.223 120 I HN 0.385 nan 8.210 nan 0.000 0.443 121 I N 4.595 125.057 120.570 -0.180 0.000 2.478 121 I HA 0.283 4.445 4.170 -0.013 0.000 0.287 121 I C 0.389 176.436 176.117 -0.118 0.000 1.042 121 I CA -0.467 60.712 61.300 -0.202 0.000 1.067 121 I CB 1.977 39.864 38.000 -0.189 0.000 1.233 121 I HN 0.578 nan 8.210 nan 0.000 0.431 122 S N 2.593 118.235 115.700 -0.096 0.000 3.682 122 S HA -0.175 4.288 4.470 -0.013 0.000 0.354 122 S C -0.105 174.476 174.600 -0.032 0.000 1.034 122 S CA 0.239 58.413 58.200 -0.044 0.000 1.084 122 S CB -1.310 61.874 63.200 -0.026 0.000 0.903 122 S HN 0.711 nan 8.310 nan 0.000 0.470 123 C N 1.558 120.835 119.300 -0.039 0.000 2.206 123 C HA 0.540 4.992 4.460 -0.013 0.000 0.324 123 C C 2.067 177.064 174.990 0.010 0.000 1.120 123 C CA -0.437 58.570 59.018 -0.019 0.000 1.546 123 C CB -0.265 27.457 27.740 -0.029 0.000 2.023 123 C HN 0.804 nan 8.230 nan 0.000 0.448 124 G N 2.274 111.102 108.800 0.046 0.000 2.471 124 G HA2 -0.167 3.786 3.960 -0.013 0.000 0.219 124 G HA3 -0.167 3.786 3.960 -0.013 0.000 0.219 124 G C 1.209 176.120 174.900 0.019 0.000 1.125 124 G CA 0.622 45.738 45.100 0.027 0.000 0.775 124 G HN 0.778 nan 8.290 nan 0.000 0.548 125 N N -0.618 118.100 118.700 0.030 0.000 2.446 125 N HA 0.071 4.803 4.740 -0.013 0.000 0.179 125 N C 0.268 175.791 175.510 0.021 0.000 1.054 125 N CA -0.316 52.752 53.050 0.030 0.000 0.905 125 N CB 0.419 38.937 38.487 0.050 0.000 0.973 125 N HN 0.085 nan 8.380 nan 0.000 0.448 126 V N 1.612 121.535 119.914 0.014 0.000 2.585 126 V HA 0.059 4.171 4.120 -0.013 0.000 0.296 126 V C 0.846 176.941 176.094 0.001 0.000 1.035 126 V CA 0.143 62.446 62.300 0.006 0.000 1.084 126 V CB 0.861 32.682 31.823 -0.004 0.000 0.953 126 V HN 0.291 nan 8.190 nan 0.000 0.483 127 T N 0.028 114.582 114.554 0.001 0.000 2.905 127 T HA 0.340 4.682 4.350 -0.013 0.000 0.283 127 T C 0.696 175.394 174.700 -0.004 0.000 1.031 127 T CA -0.363 61.736 62.100 -0.002 0.000 1.002 127 T CB 1.387 70.254 68.868 -0.002 0.000 1.200 127 T HN 0.513 nan 8.240 nan 0.000 0.560 128 D N -0.075 120.320 120.400 -0.009 0.000 2.203 128 D HA -0.107 4.525 4.640 -0.013 0.000 0.199 128 D C 1.863 178.150 176.300 -0.022 0.000 0.997 128 D CA 1.402 55.392 54.000 -0.017 0.000 0.863 128 D CB -0.057 40.726 40.800 -0.028 0.000 0.928 128 D HN 0.661 nan 8.370 nan 0.000 0.458 129 K N 0.245 120.635 120.400 -0.016 0.000 2.057 129 K HA -0.070 4.242 4.320 -0.013 0.000 0.206 129 K C 2.177 178.774 176.600 -0.006 0.000 1.050 129 K CA 1.408 57.687 56.287 -0.014 0.000 0.935 129 K CB -0.235 32.261 32.500 -0.007 0.000 0.715 129 K HN 0.201 nan 8.250 nan 0.000 0.439 130 G N 1.124 109.922 108.800 -0.004 0.000 2.403 130 G HA2 -0.136 3.817 3.960 -0.013 0.000 0.216 130 G HA3 -0.136 3.817 3.960 -0.013 0.000 0.216 130 G C 1.388 176.290 174.900 0.003 0.000 1.154 130 G CA 0.349 45.444 45.100 -0.008 0.000 0.784 130 G HN 0.148 nan 8.290 nan 0.000 0.538 131 I N 1.597 122.182 120.570 0.024 0.000 2.202 131 I HA -0.074 4.088 4.170 -0.013 0.000 0.242 131 I C 2.705 178.901 176.117 0.133 0.000 1.091 131 I CA 0.577 61.930 61.300 0.088 0.000 1.368 131 I CB -0.896 37.168 38.000 0.106 0.000 1.058 131 I HN 0.071 nan 8.210 nan 0.000 0.410 132 I N 1.448 122.026 120.570 0.013 0.000 2.335 132 I HA -0.242 3.920 4.170 -0.013 0.000 0.251 132 I C 2.700 178.886 176.117 0.115 0.000 1.129 132 I CA 1.379 62.635 61.300 -0.073 0.000 1.402 132 I CB -1.550 36.362 38.000 -0.145 0.000 1.069 132 I HN 0.128 nan 8.210 nan 0.000 0.424 133 A N 0.455 123.326 122.820 0.086 0.000 2.070 133 A HA -0.130 4.182 4.320 -0.013 0.000 0.220 133 A C 2.279 179.830 177.584 -0.055 0.000 1.159 133 A CA 0.990 53.071 52.037 0.073 0.000 0.656 133 A CB -0.722 18.279 19.000 0.003 0.000 0.800 133 A HN 0.461 nan 8.150 nan 0.000 0.453 134 L N 0.133 121.343 121.223 -0.021 0.000 2.551 134 L HA -0.116 4.216 4.340 -0.013 0.000 0.228 134 L C 2.409 179.260 176.870 -0.031 0.000 1.153 134 L CA 0.794 55.524 54.840 -0.184 0.000 0.851 134 L CB -0.755 41.286 42.059 -0.030 0.000 0.959 134 L HN 0.712 nan 8.230 nan 0.000 0.451 135 H N -1.078 118.049 119.070 0.094 0.000 2.518 135 H HA -0.181 4.368 4.556 -0.012 0.000 0.292 135 H C 1.405 176.705 175.328 -0.046 0.000 1.068 135 H CA 1.176 57.286 56.048 0.104 0.000 1.275 135 H CB -0.467 29.256 29.762 -0.066 0.000 1.375 135 H HN 0.491 nan 8.280 nan 0.000 0.563 136 H N 0.066 118.812 119.070 -0.539 0.000 2.524 136 H HA -0.024 4.524 4.556 -0.012 0.000 0.282 136 H C 0.064 175.429 175.328 0.063 0.000 1.016 136 H CA 0.171 56.034 56.048 -0.308 0.000 1.270 136 H CB -0.086 29.476 29.762 -0.333 0.000 1.394 136 H HN 0.226 nan 8.280 nan 0.000 0.568 137 F N 2.968 122.950 119.950 0.053 0.000 2.619 137 F HA 0.103 4.621 4.527 -0.015 0.000 0.350 137 F C 1.803 177.635 175.800 0.053 0.000 1.259 137 F CA -0.624 57.408 58.000 0.053 0.000 1.204 137 F CB -0.279 38.748 39.000 0.045 0.000 1.556 137 F HN 0.197 nan 8.300 nan 0.000 0.650 138 R N -0.321 120.321 120.500 0.236 0.000 2.237 138 R HA -0.057 4.275 4.340 -0.013 0.000 0.219 138 R C 0.488 176.859 176.300 0.119 0.000 1.080 138 R CA 1.065 57.258 56.100 0.155 0.000 0.995 138 R CB -0.099 30.277 30.300 0.126 0.000 0.875 138 R HN 0.218 nan 8.270 nan 0.000 0.462 139 N N 0.759 119.522 118.700 0.105 0.000 2.270 139 N HA 0.049 4.781 4.740 -0.013 0.000 0.198 139 N C -0.314 175.236 175.510 0.067 0.000 1.117 139 N CA -0.184 52.907 53.050 0.069 0.000 0.845 139 N CB 0.343 38.855 38.487 0.042 0.000 0.980 139 N HN 0.101 nan 8.380 nan 0.000 0.486 140 L N 1.769 123.048 121.223 0.094 0.000 2.499 140 L HA 0.004 4.336 4.340 -0.013 0.000 0.273 140 L C 1.209 178.119 176.870 0.066 0.000 1.195 140 L CA 0.585 55.475 54.840 0.085 0.000 0.882 140 L CB 0.745 42.871 42.059 0.111 0.000 1.133 140 L HN -0.186 nan 8.230 nan 0.000 0.483 141 K N 4.250 124.699 120.400 0.082 0.000 2.365 141 K HA 0.145 4.457 4.320 -0.013 0.000 0.195 141 K C -0.758 175.936 176.600 0.157 0.000 1.079 141 K CA 0.490 56.833 56.287 0.094 0.000 0.979 141 K CB 0.239 32.790 32.500 0.084 0.000 0.929 141 K HN 0.558 nan 8.250 nan 0.000 0.523 142 Y N 0.194 120.494 120.300 -0.001 0.000 2.433 142 Y HA 0.507 5.049 4.550 -0.013 0.000 0.337 142 Y C -1.879 174.025 175.900 0.007 0.000 1.026 142 Y CA -1.847 56.253 58.100 0.000 0.000 1.037 142 Y CB 1.421 39.889 38.460 0.013 0.000 1.245 142 Y HN -0.142 nan 8.280 nan 0.000 0.443 143 L N 7.808 128.744 121.223 -0.479 0.000 2.439 143 L HA 0.572 4.904 4.340 -0.013 0.000 0.270 143 L C -2.430 174.145 176.870 -0.492 0.000 0.972 143 L CA -0.659 53.933 54.840 -0.412 0.000 0.836 143 L CB 1.347 43.197 42.059 -0.349 0.000 1.255 143 L HN 0.543 nan 8.230 nan 0.000 0.404 144 F N 6.366 125.982 119.950 -0.555 0.000 2.449 144 F HA 0.722 5.241 4.527 -0.012 0.000 0.342 144 F C -1.645 174.058 175.800 -0.162 0.000 1.127 144 F CA -1.286 56.492 58.000 -0.370 0.000 0.975 144 F CB 1.130 39.964 39.000 -0.277 0.000 1.146 144 F HN 0.333 nan 8.300 nan 0.000 0.444 145 L N 5.497 126.534 121.223 -0.310 0.000 2.356 145 L HA 0.621 4.953 4.340 -0.013 0.000 0.277 145 L C -0.391 176.201 176.870 -0.463 0.000 0.996 145 L CA -0.772 53.845 54.840 -0.373 0.000 0.822 145 L CB 1.827 43.801 42.059 -0.141 0.000 1.256 145 L HN 0.622 nan 8.230 nan 0.000 0.413 146 S N 1.483 116.877 115.700 -0.510 0.000 2.575 146 S HA 0.401 4.863 4.470 -0.013 0.000 0.278 146 S C -0.610 173.877 174.600 -0.188 0.000 1.139 146 S CA -0.414 57.576 58.200 -0.350 0.000 0.954 146 S CB 1.268 64.170 63.200 -0.496 0.000 1.054 146 S HN 0.771 nan 8.310 nan 0.000 0.483 147 D N 2.528 122.870 120.400 -0.097 0.000 2.737 147 D HA -0.158 4.474 4.640 -0.013 0.000 0.238 147 D C -0.922 175.344 176.300 -0.058 0.000 1.157 147 D CA 0.939 54.904 54.000 -0.058 0.000 0.694 147 D CB -1.430 39.343 40.800 -0.045 0.000 1.021 147 D HN 0.558 nan 8.370 nan 0.000 0.420 148 L N 1.186 122.376 121.223 -0.055 0.000 2.435 148 L HA 0.336 4.669 4.340 -0.013 0.000 0.253 148 L C -1.117 175.738 176.870 -0.024 0.000 1.087 148 L CA -1.651 53.164 54.840 -0.041 0.000 0.950 148 L CB 1.187 43.217 42.059 -0.050 0.000 1.304 148 L HN -0.005 nan 8.230 nan 0.000 0.453 149 P HA -0.094 nan 4.420 nan 0.000 0.226 149 P C 1.372 178.667 177.300 -0.009 0.000 1.153 149 P CA 0.802 63.895 63.100 -0.013 0.000 0.777 149 P CB 0.401 32.095 31.700 -0.011 0.000 0.794 150 G N 0.025 108.820 108.800 -0.008 0.000 2.650 150 G HA2 -0.005 3.948 3.960 -0.013 0.000 0.214 150 G HA3 -0.005 3.948 3.960 -0.013 0.000 0.214 150 G C 0.517 175.413 174.900 -0.007 0.000 1.136 150 G CA 0.032 45.129 45.100 -0.005 0.000 0.789 150 G HN 0.194 nan 8.290 nan 0.000 0.536 151 V N 1.923 121.832 119.914 -0.009 0.000 2.356 151 V HA 0.217 4.329 4.120 -0.013 0.000 0.258 151 V C 0.652 176.742 176.094 -0.007 0.000 1.065 151 V CA -0.286 62.009 62.300 -0.008 0.000 0.935 151 V CB 1.157 32.976 31.823 -0.007 0.000 1.061 151 V HN 0.127 nan 8.190 nan 0.000 0.484 152 K N 2.716 123.111 120.400 -0.008 0.000 2.354 152 K HA 0.215 4.527 4.320 -0.013 0.000 0.194 152 K C 0.458 177.053 176.600 -0.009 0.000 1.038 152 K CA 0.332 56.614 56.287 -0.008 0.000 1.052 152 K CB 0.801 33.296 32.500 -0.009 0.000 0.861 152 K HN 0.655 nan 8.250 nan 0.000 0.535 153 E N 1.426 121.620 120.200 -0.011 0.000 3.896 153 E HA 0.062 4.404 4.350 -0.013 0.000 0.217 153 E C 0.554 177.147 176.600 -0.011 0.000 1.150 153 E CA -0.115 56.276 56.400 -0.014 0.000 1.338 153 E CB 0.737 30.423 29.700 -0.024 0.000 1.242 153 E HN 0.162 nan 8.360 nan 0.000 0.435 154 K N 0.206 120.606 120.400 -0.000 0.000 2.152 154 K HA -0.188 4.125 4.320 -0.013 0.000 0.206 154 K C 0.973 177.582 176.600 0.015 0.000 1.048 154 K CA 1.320 57.615 56.287 0.013 0.000 0.933 154 K CB 0.094 32.604 32.500 0.018 0.000 0.721 154 K HN -0.004 nan 8.250 nan 0.000 0.447 155 E N 1.405 121.608 120.200 0.005 0.000 2.150 155 E HA -0.072 4.270 4.350 -0.013 0.000 0.193 155 E C 1.684 178.280 176.600 -0.007 0.000 0.985 155 E CA 1.236 57.639 56.400 0.005 0.000 0.814 155 E CB 0.046 29.746 29.700 0.001 0.000 0.752 155 E HN 0.374 nan 8.360 nan 0.000 0.466 156 K N -0.014 120.372 120.400 -0.024 0.000 2.228 156 K HA 0.046 4.358 4.320 -0.013 0.000 0.202 156 K C 1.919 178.470 176.600 -0.082 0.000 1.051 156 K CA 0.571 56.827 56.287 -0.051 0.000 0.960 156 K CB 0.056 32.521 32.500 -0.057 0.000 0.743 156 K HN 0.120 nan 8.250 nan 0.000 0.458 157 I N 0.342 120.877 120.570 -0.059 0.000 2.286 157 I HA -0.244 3.918 4.170 -0.013 0.000 0.245 157 I C 2.054 178.176 176.117 0.008 0.000 1.104 157 I CA 0.844 62.095 61.300 -0.081 0.000 1.397 157 I CB -0.070 37.944 38.000 0.023 0.000 1.072 157 I HN -0.104 nan 8.210 nan 0.000 0.417 158 V N 0.392 120.347 119.914 0.069 0.000 2.332 158 V HA -0.297 3.815 4.120 -0.013 0.000 0.248 158 V C 2.447 178.582 176.094 0.069 0.000 1.055 158 V CA 1.667 64.032 62.300 0.107 0.000 1.038 158 V CB -0.622 31.243 31.823 0.069 0.000 0.651 158 V HN 0.459 nan 8.190 nan 0.000 0.450 159 Q N -0.602 119.201 119.800 0.005 0.000 2.187 159 Q HA 0.030 4.363 4.340 -0.013 0.000 0.199 159 Q C 2.395 178.360 176.000 -0.058 0.000 0.957 159 Q CA 1.545 57.338 55.803 -0.016 0.000 0.857 159 Q CB -0.599 28.122 28.738 -0.029 0.000 0.929 159 Q HN 0.650 nan 8.270 nan 0.000 0.453 160 A N 0.068 122.803 122.820 -0.141 0.000 1.877 160 A HA -0.138 4.175 4.320 -0.013 0.000 0.216 160 A C 1.759 179.204 177.584 -0.233 0.000 1.186 160 A CA 1.156 53.031 52.037 -0.269 0.000 0.620 160 A CB -0.683 18.040 19.000 -0.461 0.000 0.822 160 A HN 0.256 nan 8.150 nan 0.000 0.443 161 F N 0.055 119.988 119.950 -0.030 0.000 2.325 161 F HA 0.035 4.554 4.527 -0.014 0.000 0.299 161 F C 2.173 177.972 175.800 -0.002 0.000 1.090 161 F CA 1.091 59.086 58.000 -0.008 0.000 1.392 161 F CB -0.240 38.763 39.000 0.005 0.000 1.053 161 F HN 0.139 nan 8.300 nan 0.000 0.521 162 K N -0.280 120.207 120.400 0.146 0.000 2.097 162 K HA -0.155 4.157 4.320 -0.013 0.000 0.206 162 K C 2.087 178.724 176.600 0.062 0.000 1.049 162 K CA 1.961 58.302 56.287 0.090 0.000 0.933 162 K CB -0.297 32.235 32.500 0.054 0.000 0.717 162 K HN 0.393 nan 8.250 nan 0.000 0.442 163 T N -2.254 112.320 114.554 0.034 0.000 2.983 163 T HA -0.049 4.293 4.350 -0.013 0.000 0.250 163 T C 2.105 176.823 174.700 0.029 0.000 1.037 163 T CA 0.996 63.104 62.100 0.014 0.000 1.142 163 T CB -0.125 68.730 68.868 -0.021 0.000 0.876 163 T HN 0.157 nan 8.240 nan 0.000 0.455 164 S N 1.323 117.044 115.700 0.034 0.000 2.414 164 S HA 0.247 4.710 4.470 -0.013 0.000 0.227 164 S C 0.896 175.581 174.600 0.141 0.000 1.022 164 S CA -0.019 58.218 58.200 0.062 0.000 0.958 164 S CB -0.545 62.660 63.200 0.009 0.000 0.797 164 S HN 0.495 nan 8.310 nan 0.000 0.493 165 L N 1.963 123.296 121.223 0.183 0.000 2.502 165 L HA 0.384 4.716 4.340 -0.013 0.000 0.249 165 L C -2.182 174.758 176.870 0.117 0.000 1.446 165 L CA -1.545 53.392 54.840 0.160 0.000 0.887 165 L CB 1.870 44.041 42.059 0.187 0.000 1.126 165 L HN 0.042 nan 8.230 nan 0.000 0.509 166 P HA -0.137 nan 4.420 nan 0.000 0.222 166 P C 1.188 178.524 177.300 0.059 0.000 1.147 166 P CA 1.048 64.190 63.100 0.069 0.000 0.790 166 P CB 0.283 32.015 31.700 0.053 0.000 0.780 167 S N -1.824 113.911 115.700 0.058 0.000 2.556 167 S HA 0.119 4.582 4.470 -0.013 0.000 0.216 167 S C 0.643 175.272 174.600 0.048 0.000 0.970 167 S CA -0.528 57.701 58.200 0.049 0.000 0.912 167 S CB -0.982 62.246 63.200 0.047 0.000 0.790 167 S HN -0.017 nan 8.310 nan 0.000 0.504 168 L N 3.067 124.316 121.223 0.044 0.000 2.410 168 L HA 0.339 4.671 4.340 -0.013 0.000 0.273 168 L C 0.227 177.111 176.870 0.023 0.000 1.144 168 L CA 0.172 55.021 54.840 0.015 0.000 0.863 168 L CB 0.509 42.537 42.059 -0.052 0.000 1.140 168 L HN 0.298 nan 8.230 nan 0.000 0.463 169 E N 4.964 125.195 120.200 0.051 0.000 2.052 169 E HA 0.217 4.560 4.350 -0.013 0.000 0.283 169 E C -1.381 175.220 176.600 0.000 0.000 1.071 169 E CA -0.681 55.767 56.400 0.080 0.000 0.851 169 E CB 0.712 30.526 29.700 0.189 0.000 1.066 169 E HN 0.572 nan 8.360 nan 0.000 0.396 170 L N 5.621 126.828 121.223 -0.027 0.000 2.280 170 L HA 0.342 4.675 4.340 -0.013 0.000 0.287 170 L C -0.837 176.019 176.870 -0.023 0.000 1.023 170 L CA -0.227 54.564 54.840 -0.081 0.000 0.819 170 L CB 1.084 43.118 42.059 -0.041 0.000 1.212 170 L HN 0.376 nan 8.230 nan 0.000 0.420 171 K N 6.130 126.502 120.400 -0.046 0.000 2.265 171 K HA 0.568 4.881 4.320 -0.013 0.000 0.267 171 K C -1.701 175.005 176.600 0.177 0.000 0.994 171 K CA -0.533 55.798 56.287 0.073 0.000 0.860 171 K CB 0.812 33.347 32.500 0.060 0.000 1.099 171 K HN 0.685 nan 8.250 nan 0.000 0.448 172 L N 4.107 125.414 121.223 0.141 0.000 2.349 172 L HA 0.339 4.671 4.340 -0.013 0.000 0.278 172 L C -0.902 176.045 176.870 0.128 0.000 0.996 172 L CA -0.796 54.110 54.840 0.109 0.000 0.825 172 L CB 1.835 43.932 42.059 0.063 0.000 1.243 172 L HN 0.629 nan 8.230 nan 0.000 0.412 173 D N 5.446 125.919 120.400 0.121 0.000 2.551 173 D HA 0.464 5.096 4.640 -0.013 0.000 0.294 173 D C -0.565 175.750 176.300 0.024 0.000 1.201 173 D CA 0.110 54.171 54.000 0.101 0.000 0.941 173 D CB 0.911 41.818 40.800 0.179 0.000 0.995 173 D HN 0.239 nan 8.370 nan 0.000 0.502 174 L N 0.476 121.711 121.223 0.020 0.000 2.381 174 L HA 0.432 4.764 4.340 -0.013 0.000 0.268 174 L C 0.865 177.739 176.870 0.007 0.000 0.997 174 L CA -0.949 53.892 54.840 0.001 0.000 0.818 174 L CB 2.479 44.537 42.059 -0.002 0.000 1.310 174 L HN -0.214 nan 8.230 nan 0.000 0.416 175 K N 0.000 120.401 120.400 0.001 0.000 2.780 175 K HA 0.000 4.312 4.320 -0.013 0.000 0.191 175 K CA 0.000 56.288 56.287 0.002 0.000 0.838 175 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543