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 3lzg_1_F DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWTGMVDG WYGYHHQNEQ GSGYAADLKS TQNAIDEITN DATA SEQUENCE KVNSVIEKMN TQFTAVGKEF NHLEKRIENL NKKVDDGFLD IWTYNAELLV DATA SEQUENCE LLENERTLDY HDSNVKNLYE KVRSQLKNNA KEIGNGCFEF YHKcDNTcME DATA SEQUENCE SVKNGTYDYP KYSEEAKLNR E 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.872 174.900 -0.047 0.000 0.946 1 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 2 L N -0.142 121.049 121.223 -0.055 0.000 2.221 2 L HA 0.548 4.889 4.340 0.001 0.000 0.202 2 L C 1.907 178.529 176.870 -0.414 0.000 1.074 2 L CA 1.405 56.103 54.840 -0.236 0.000 0.795 2 L CB -0.034 41.850 42.059 -0.292 0.000 0.960 2 L HN 0.312 nan 8.230 nan 0.000 0.458 3 F N -0.514 119.439 119.950 0.005 0.000 2.727 3 F HA 0.376 4.903 4.527 0.001 0.000 0.302 3 F C 1.835 177.682 175.800 0.078 0.000 1.097 3 F CA 0.484 58.502 58.000 0.031 0.000 1.330 3 F CB 0.052 39.060 39.000 0.014 0.000 1.084 3 F HN 0.154 nan 8.300 nan 0.000 0.578 4 G N 0.267 109.148 108.800 0.135 0.000 2.234 4 G HA2 -0.380 3.581 3.960 0.001 0.000 0.260 4 G HA3 -0.380 3.581 3.960 0.001 0.000 0.260 4 G C 1.276 176.179 174.900 0.005 0.000 0.987 4 G CA 0.508 45.700 45.100 0.154 0.000 0.625 4 G HN 0.548 nan 8.290 nan 0.000 0.532 5 A N 0.427 123.136 122.820 -0.185 0.000 1.838 5 A HA 0.581 4.901 4.320 0.001 0.000 0.215 5 A C 1.326 178.555 177.584 -0.591 0.000 1.273 5 A CA 0.975 52.534 52.037 -0.796 0.000 0.602 5 A CB -0.332 18.394 19.000 -0.457 0.000 0.934 5 A HN 0.860 nan 8.150 nan 0.000 0.461 6 I N 0.527 120.905 120.570 -0.320 0.000 2.742 6 I HA 0.152 4.323 4.170 0.001 0.000 0.287 6 I C 1.087 177.078 176.117 -0.210 0.000 1.186 6 I CA 0.769 61.920 61.300 -0.249 0.000 1.417 6 I CB -0.029 37.878 38.000 -0.155 0.000 1.377 6 I HN 0.653 nan 8.210 nan 0.000 0.556 7 A N 4.614 127.304 122.820 -0.217 0.000 2.466 7 A HA -0.080 4.241 4.320 0.001 0.000 0.295 7 A C 0.731 178.230 177.584 -0.141 0.000 1.465 7 A CA 0.883 52.824 52.037 -0.159 0.000 0.744 7 A CB -1.815 17.116 19.000 -0.115 0.000 1.098 7 A HN 1.151 nan 8.150 nan 0.000 0.402 8 G N -0.666 108.021 108.800 -0.188 0.000 3.508 8 G HA2 0.516 4.477 3.960 0.001 0.000 0.172 8 G HA3 0.516 4.477 3.960 0.001 0.000 0.172 8 G C 0.617 175.452 174.900 -0.108 0.000 1.231 8 G CA 0.304 45.331 45.100 -0.120 0.000 1.218 8 G HN 1.183 nan 8.290 nan 0.000 0.709 9 F N 0.722 120.589 119.950 -0.137 0.000 2.259 9 F HA 0.417 4.945 4.527 0.001 0.000 0.298 9 F C 1.086 176.763 175.800 -0.206 0.000 1.088 9 F CA 0.269 58.163 58.000 -0.176 0.000 1.358 9 F CB -0.294 38.572 39.000 -0.225 0.000 1.040 9 F HN -0.083 nan 8.300 nan 0.000 0.505 10 I N 1.772 121.947 120.570 -0.659 0.000 2.268 10 I HA 0.133 4.303 4.170 0.001 0.000 0.290 10 I C 1.301 177.208 176.117 -0.349 0.000 1.125 10 I CA -0.247 60.763 61.300 -0.482 0.000 1.236 10 I CB 0.708 38.356 38.000 -0.586 0.000 1.469 10 I HN 0.033 nan 8.210 nan 0.000 0.512 11 E N 4.007 124.075 120.200 -0.220 0.000 2.136 11 E HA -0.168 4.182 4.350 0.001 0.000 0.208 11 E C 0.926 177.429 176.600 -0.161 0.000 1.035 11 E CA 1.874 58.184 56.400 -0.150 0.000 0.838 11 E CB 0.152 29.800 29.700 -0.087 0.000 0.748 11 E HN 0.740 nan 8.360 nan 0.000 0.459 12 G N -2.837 105.844 108.800 -0.198 0.000 2.721 12 G HA2 0.580 4.540 3.960 0.001 0.000 0.296 12 G HA3 0.580 4.540 3.960 0.001 0.000 0.296 12 G C -0.494 174.215 174.900 -0.319 0.000 1.383 12 G CA -0.511 44.469 45.100 -0.199 0.000 0.788 12 G HN 0.323 nan 8.290 nan 0.000 0.500 13 G N -1.530 107.114 108.800 -0.261 0.000 2.462 13 G HA2 0.527 4.488 3.960 0.001 0.000 0.319 13 G HA3 0.527 4.488 3.960 0.001 0.000 0.319 13 G C -1.061 173.733 174.900 -0.177 0.000 1.171 13 G CA -0.576 44.340 45.100 -0.307 0.000 0.920 13 G HN 0.388 nan 8.290 nan 0.000 0.499 14 W N 0.851 122.077 121.300 -0.124 0.000 2.329 14 W HA 0.374 5.035 4.660 0.001 0.000 0.312 14 W C 0.650 177.009 176.519 -0.266 0.000 1.054 14 W CA -0.895 56.311 57.345 -0.233 0.000 1.245 14 W CB 0.984 30.241 29.460 -0.337 0.000 1.255 14 W HN 0.468 nan 8.180 nan 0.000 0.436 15 T N 1.507 116.043 114.554 -0.031 0.000 3.023 15 T HA -0.067 4.284 4.350 0.001 0.000 0.266 15 T C 1.909 176.514 174.700 -0.159 0.000 1.093 15 T CA 1.492 63.547 62.100 -0.075 0.000 1.129 15 T CB 0.142 68.983 68.868 -0.044 0.000 0.899 15 T HN 0.613 nan 8.240 nan 0.000 0.491 16 G N 0.623 109.204 108.800 -0.365 0.000 2.744 16 G HA2 0.060 4.021 3.960 0.001 0.000 0.211 16 G HA3 0.060 4.021 3.960 0.001 0.000 0.211 16 G C 0.719 175.335 174.900 -0.473 0.000 1.143 16 G CA -0.183 44.622 45.100 -0.490 0.000 0.788 16 G HN 0.435 nan 8.290 nan 0.000 0.534 17 M N 1.964 121.341 119.600 -0.371 0.000 3.266 17 M HA 0.310 4.791 4.480 0.001 0.000 0.260 17 M C 0.700 177.005 176.300 0.010 0.000 1.319 17 M CA -0.354 54.910 55.300 -0.059 0.000 1.412 17 M CB 0.767 33.457 32.600 0.150 0.000 1.113 17 M HN -0.070 nan 8.290 nan 0.000 0.588 18 V N 1.407 121.320 119.914 -0.000 0.000 2.667 18 V HA -0.186 3.935 4.120 0.001 0.000 0.252 18 V C 1.979 178.077 176.094 0.007 0.000 1.065 18 V CA 1.948 64.249 62.300 0.001 0.000 1.083 18 V CB -0.676 31.145 31.823 -0.004 0.000 0.692 18 V HN 0.771 nan 8.190 nan 0.000 0.468 19 D N 0.591 121.011 120.400 0.033 0.000 2.311 19 D HA 0.056 4.697 4.640 0.001 0.000 0.212 19 D C 0.910 177.210 176.300 0.000 0.000 0.972 19 D CA 1.413 55.429 54.000 0.028 0.000 0.887 19 D CB 0.134 40.972 40.800 0.064 0.000 0.915 19 D HN 0.503 nan 8.370 nan 0.000 0.497 20 G N -2.017 106.784 108.800 0.003 0.000 2.506 20 G HA2 0.218 4.178 3.960 0.001 0.000 0.292 20 G HA3 0.218 4.178 3.960 0.001 0.000 0.292 20 G C -0.621 174.271 174.900 -0.014 0.000 1.425 20 G CA -0.578 44.490 45.100 -0.053 0.000 0.788 20 G HN -0.095 nan 8.290 nan 0.000 0.490 21 W N -0.245 120.900 121.300 -0.258 0.000 2.379 21 W HA 0.184 4.844 4.660 0.001 0.000 0.307 21 W C 0.337 176.540 176.519 -0.527 0.000 1.200 21 W CA 0.874 57.895 57.345 -0.539 0.000 1.297 21 W CB -0.462 28.421 29.460 -0.962 0.000 1.140 21 W HN 0.366 nan 8.180 nan 0.000 0.507 22 Y N -0.975 119.460 120.300 0.225 0.000 2.524 22 Y HA 0.714 5.264 4.550 0.001 0.000 0.344 22 Y C 0.853 176.788 175.900 0.058 0.000 1.012 22 Y CA -0.740 57.410 58.100 0.083 0.000 1.068 22 Y CB 1.261 39.747 38.460 0.043 0.000 1.249 22 Y HN -0.071 nan 8.280 nan 0.000 0.468 23 G N 0.019 108.902 108.800 0.139 0.000 2.393 23 G HA2 0.433 4.393 3.960 0.001 0.000 0.264 23 G HA3 0.433 4.393 3.960 0.001 0.000 0.264 23 G C -2.366 172.503 174.900 -0.053 0.000 1.221 23 G CA -0.858 44.246 45.100 0.006 0.000 0.912 23 G HN 0.389 nan 8.290 nan 0.000 0.483 24 Y N -1.023 119.582 120.300 0.508 0.000 2.581 24 Y HA 0.714 5.265 4.550 0.001 0.000 0.345 24 Y C -0.534 175.586 175.900 0.367 0.000 1.036 24 Y CA -1.021 57.375 58.100 0.493 0.000 1.042 24 Y CB 2.199 40.850 38.460 0.317 0.000 1.289 24 Y HN 0.695 nan 8.280 nan 0.000 0.471 25 H N 2.081 121.277 119.070 0.210 0.000 2.697 25 H HA 0.192 4.749 4.556 0.001 0.000 0.270 25 H C -0.547 174.734 175.328 -0.078 0.000 1.188 25 H CA -0.826 55.041 56.048 -0.301 0.000 1.322 25 H CB -0.022 29.208 29.762 -0.887 0.000 1.405 25 H HN 0.727 nan 8.280 nan 0.000 0.502 26 H N 3.971 122.849 119.070 -0.320 0.000 2.764 26 H HA 0.264 4.821 4.556 0.001 0.000 0.341 26 H C -0.902 174.147 175.328 -0.465 0.000 1.072 26 H CA -0.193 55.700 56.048 -0.259 0.000 1.444 26 H CB 1.132 30.814 29.762 -0.133 0.000 1.458 26 H HN 0.494 nan 8.280 nan 0.000 0.572 27 Q N 4.330 123.842 119.800 -0.479 0.000 2.650 27 Q HA 0.148 4.488 4.340 0.001 0.000 0.239 27 Q C -1.181 174.693 176.000 -0.211 0.000 0.893 27 Q CA -0.601 54.914 55.803 -0.479 0.000 0.755 27 Q CB 1.015 29.520 28.738 -0.390 0.000 1.349 27 Q HN 1.010 nan 8.270 nan 0.000 0.461 28 N N 0.013 118.601 118.700 -0.186 0.000 3.379 28 N HA 0.219 4.960 4.740 0.001 0.000 0.350 28 N C 0.600 176.071 175.510 -0.066 0.000 1.553 28 N CA -0.380 52.628 53.050 -0.070 0.000 0.712 28 N CB 0.310 38.792 38.487 -0.009 0.000 1.880 28 N HN 0.022 nan 8.380 nan 0.000 0.648 29 E N -0.838 119.337 120.200 -0.041 0.000 2.204 29 E HA -0.088 4.263 4.350 0.001 0.000 0.194 29 E C -0.109 176.478 176.600 -0.021 0.000 0.989 29 E CA 1.139 57.521 56.400 -0.031 0.000 0.824 29 E CB -0.029 29.657 29.700 -0.024 0.000 0.756 29 E HN 0.579 nan 8.360 nan 0.000 0.477 30 Q N -0.123 119.675 119.800 -0.004 0.000 2.706 30 Q HA 0.423 4.764 4.340 0.001 0.000 0.250 30 Q C 0.253 176.274 176.000 0.034 0.000 1.120 30 Q CA -0.107 55.703 55.803 0.013 0.000 0.972 30 Q CB 0.207 28.955 28.738 0.017 0.000 1.173 30 Q HN 0.119 nan 8.270 nan 0.000 0.522 31 G N 1.677 110.466 108.800 -0.019 0.000 2.880 31 G HA2 -0.183 3.777 3.960 0.001 0.000 0.617 31 G HA3 -0.183 3.777 3.960 0.001 0.000 0.617 31 G C -0.437 174.340 174.900 -0.205 0.000 1.493 31 G CA -0.113 44.955 45.100 -0.054 0.000 0.916 31 G HN 1.287 nan 8.290 nan 0.000 0.553 32 S N -0.515 115.008 115.700 -0.295 0.000 2.697 32 S HA 1.117 5.587 4.470 0.001 0.000 0.289 32 S C 0.296 174.671 174.600 -0.375 0.000 1.149 32 S CA 0.450 58.264 58.200 -0.642 0.000 0.850 32 S CB 1.951 64.815 63.200 -0.561 0.000 1.151 32 S HN 3.019 nan 8.310 nan 0.000 0.491 33 G N -0.476 108.041 108.800 -0.473 0.000 2.341 33 G HA2 0.394 4.355 3.960 0.001 0.000 0.293 33 G HA3 0.394 4.355 3.960 0.001 0.000 0.293 33 G C -2.375 172.445 174.900 -0.133 0.000 1.298 33 G CA -0.882 44.118 45.100 -0.166 0.000 0.868 33 G HN 0.724 nan 8.290 nan 0.000 0.540 34 Y N -0.019 120.385 120.300 0.175 0.000 2.420 34 Y HA 0.755 5.306 4.550 0.001 0.000 0.334 34 Y C 0.701 176.710 175.900 0.183 0.000 1.094 34 Y CA 0.134 58.327 58.100 0.155 0.000 1.126 34 Y CB 2.358 40.836 38.460 0.029 0.000 1.217 34 Y HN 1.013 nan 8.280 nan 0.000 0.462 35 A N 1.236 124.294 122.820 0.397 0.000 2.488 35 A HA 0.814 5.135 4.320 0.001 0.000 0.298 35 A C -1.238 176.583 177.584 0.395 0.000 1.044 35 A CA -0.656 51.580 52.037 0.331 0.000 0.693 35 A CB 0.687 19.847 19.000 0.266 0.000 1.272 35 A HN 0.887 nan 8.150 nan 0.000 0.402 36 A N 1.183 124.178 122.820 0.292 0.000 2.354 36 A HA 0.554 4.874 4.320 0.001 0.000 0.269 36 A C -0.131 177.633 177.584 0.301 0.000 1.109 36 A CA -0.090 52.103 52.037 0.260 0.000 0.800 36 A CB 0.128 19.226 19.000 0.164 0.000 1.045 36 A HN 0.848 nan 8.150 nan 0.000 0.489 37 D N 2.114 122.680 120.400 0.276 0.000 2.374 37 D HA 0.216 4.856 4.640 0.001 0.000 0.240 37 D C 1.102 177.542 176.300 0.234 0.000 1.229 37 D CA -0.441 53.749 54.000 0.317 0.000 0.895 37 D CB 0.258 41.190 40.800 0.220 0.000 1.046 37 D HN 0.366 nan 8.370 nan 0.000 0.498 38 L N 4.996 126.337 121.223 0.197 0.000 1.991 38 L HA -0.223 4.118 4.340 0.001 0.000 0.221 38 L C 2.032 178.979 176.870 0.128 0.000 1.079 38 L CA 2.077 56.998 54.840 0.135 0.000 0.778 38 L CB -0.761 41.363 42.059 0.108 0.000 0.893 38 L HN 0.468 nan 8.230 nan 0.000 0.437 39 K N -0.473 120.006 120.400 0.131 0.000 1.977 39 K HA -0.225 4.096 4.320 0.001 0.000 0.218 39 K C 2.285 178.964 176.600 0.131 0.000 1.051 39 K CA 2.418 58.773 56.287 0.113 0.000 0.953 39 K CB -0.698 31.863 32.500 0.102 0.000 0.727 39 K HN 0.601 nan 8.250 nan 0.000 0.445 40 S N -0.830 114.957 115.700 0.145 0.000 2.400 40 S HA -0.176 4.295 4.470 0.001 0.000 0.232 40 S C 1.936 176.748 174.600 0.354 0.000 1.025 40 S CA 1.842 60.134 58.200 0.153 0.000 0.993 40 S CB -0.922 62.307 63.200 0.048 0.000 0.808 40 S HN 0.463 nan 8.310 nan 0.000 0.478 41 T N 1.959 116.731 114.554 0.364 0.000 2.668 41 T HA -0.073 4.278 4.350 0.001 0.000 0.258 41 T C 1.925 176.729 174.700 0.173 0.000 1.051 41 T CA 1.519 63.809 62.100 0.317 0.000 1.155 41 T CB -0.692 68.264 68.868 0.147 0.000 0.864 41 T HN 0.578 nan 8.240 nan 0.000 0.413 42 Q N 1.889 121.747 119.800 0.098 0.000 2.096 42 Q HA -0.202 4.139 4.340 0.001 0.000 0.208 42 Q C 2.083 178.143 176.000 0.101 0.000 0.993 42 Q CA 1.876 57.712 55.803 0.055 0.000 0.862 42 Q CB -0.717 28.050 28.738 0.049 0.000 0.915 42 Q HN 0.317 nan 8.270 nan 0.000 0.416 43 N N -0.229 118.557 118.700 0.143 0.000 2.061 43 N HA -0.174 4.567 4.740 0.001 0.000 0.193 43 N C 1.545 177.204 175.510 0.248 0.000 1.030 43 N CA 1.787 54.933 53.050 0.160 0.000 0.856 43 N CB -0.653 37.919 38.487 0.142 0.000 1.023 43 N HN 0.470 nan 8.380 nan 0.000 0.424 44 A N 1.734 124.775 122.820 0.369 0.000 1.858 44 A HA -0.108 4.212 4.320 0.001 0.000 0.216 44 A C 2.200 180.121 177.584 0.562 0.000 1.190 44 A CA 0.997 53.402 52.037 0.613 0.000 0.617 44 A CB -0.543 18.985 19.000 0.880 0.000 0.827 44 A HN 0.162 nan 8.150 nan 0.000 0.443 45 I N 0.820 121.559 120.570 0.283 0.000 2.091 45 I HA -0.278 3.892 4.170 0.001 0.000 0.239 45 I C 1.985 178.170 176.117 0.113 0.000 1.061 45 I CA 2.084 63.403 61.300 0.032 0.000 1.317 45 I CB -1.837 36.045 38.000 -0.196 0.000 1.031 45 I HN 0.304 nan 8.210 nan 0.000 0.401 46 D N 0.834 121.292 120.400 0.096 0.000 2.116 46 D HA -0.201 4.440 4.640 0.001 0.000 0.193 46 D C 2.177 178.525 176.300 0.081 0.000 0.998 46 D CA 1.380 55.425 54.000 0.075 0.000 0.836 46 D CB -0.315 40.525 40.800 0.067 0.000 0.951 46 D HN 0.477 nan 8.370 nan 0.000 0.449 47 E N -0.061 120.207 120.200 0.114 0.000 2.051 47 E HA -0.123 4.227 4.350 0.001 0.000 0.192 47 E C 2.253 178.850 176.600 -0.006 0.000 0.991 47 E CA 0.399 56.825 56.400 0.044 0.000 0.799 47 E CB 0.049 29.777 29.700 0.047 0.000 0.748 47 E HN 0.197 nan 8.360 nan 0.000 0.449 48 I N 1.537 122.158 120.570 0.085 0.000 2.179 48 I HA -0.248 3.922 4.170 0.001 0.000 0.242 48 I C 2.876 179.045 176.117 0.086 0.000 1.088 48 I CA 1.916 63.276 61.300 0.100 0.000 1.357 48 I CB -1.774 36.440 38.000 0.356 0.000 1.051 48 I HN 0.276 nan 8.210 nan 0.000 0.409 49 T N -1.239 113.374 114.554 0.098 0.000 2.803 49 T HA -0.241 4.110 4.350 0.001 0.000 0.269 49 T C 1.656 176.376 174.700 0.032 0.000 1.052 49 T CA 1.967 64.103 62.100 0.060 0.000 1.136 49 T CB -0.803 68.091 68.868 0.044 0.000 0.864 49 T HN 0.331 nan 8.240 nan 0.000 0.467 50 N N 1.271 119.983 118.700 0.021 0.000 2.171 50 N HA -0.051 4.689 4.740 0.001 0.000 0.184 50 N C 1.915 177.420 175.510 -0.007 0.000 1.021 50 N CA 1.203 54.256 53.050 0.004 0.000 0.854 50 N CB -0.262 38.224 38.487 -0.001 0.000 0.994 50 N HN 0.572 nan 8.380 nan 0.000 0.426 51 K N 0.157 120.542 120.400 -0.024 0.000 2.063 51 K HA -0.116 4.205 4.320 0.001 0.000 0.208 51 K C 1.622 178.216 176.600 -0.010 0.000 1.048 51 K CA 1.347 57.613 56.287 -0.036 0.000 0.928 51 K CB -0.170 32.283 32.500 -0.077 0.000 0.713 51 K HN 0.034 nan 8.250 nan 0.000 0.442 52 V N 2.151 122.070 119.914 0.008 0.000 2.261 52 V HA -0.249 3.872 4.120 0.001 0.000 0.246 52 V C 1.971 178.072 176.094 0.010 0.000 1.047 52 V CA 2.062 64.372 62.300 0.017 0.000 1.015 52 V CB -0.678 31.166 31.823 0.035 0.000 0.642 52 V HN 0.439 nan 8.190 nan 0.000 0.446 53 N N 0.105 118.811 118.700 0.010 0.000 2.244 53 N HA -0.107 4.634 4.740 0.001 0.000 0.183 53 N C 2.069 177.582 175.510 0.004 0.000 1.016 53 N CA 1.544 54.598 53.050 0.006 0.000 0.866 53 N CB -0.351 38.141 38.487 0.007 0.000 0.980 53 N HN 0.400 nan 8.380 nan 0.000 0.430 54 S N 0.247 115.949 115.700 0.002 0.000 2.356 54 S HA -0.052 4.419 4.470 0.001 0.000 0.223 54 S C 2.238 176.843 174.600 0.008 0.000 1.032 54 S CA 0.839 59.041 58.200 0.003 0.000 1.005 54 S CB -0.282 62.917 63.200 -0.002 0.000 0.867 54 S HN 0.085 nan 8.310 nan 0.000 0.449 55 V N 2.112 122.031 119.914 0.008 0.000 2.295 55 V HA -0.174 3.946 4.120 0.001 0.000 0.246 55 V C 2.051 178.150 176.094 0.008 0.000 1.049 55 V CA 1.614 63.922 62.300 0.014 0.000 1.024 55 V CB -0.702 31.128 31.823 0.013 0.000 0.648 55 V HN 0.432 nan 8.190 nan 0.000 0.447 56 I N -0.084 120.486 120.570 -0.000 0.000 2.206 56 I HA -0.163 4.008 4.170 0.001 0.000 0.239 56 I C 2.488 178.597 176.117 -0.014 0.000 1.078 56 I CA 1.480 62.773 61.300 -0.012 0.000 1.367 56 I CB -0.463 37.531 38.000 -0.010 0.000 1.078 56 I HN 0.295 nan 8.210 nan 0.000 0.413 57 E N 0.894 121.090 120.200 -0.006 0.000 2.268 57 E HA -0.140 4.211 4.350 0.001 0.000 0.195 57 E C 1.655 178.254 176.600 -0.001 0.000 0.995 57 E CA 0.572 56.969 56.400 -0.005 0.000 0.836 57 E CB 0.065 29.765 29.700 -0.001 0.000 0.763 57 E HN 0.289 nan 8.360 nan 0.000 0.491 58 K N 0.130 120.534 120.400 0.007 0.000 2.525 58 K HA 0.017 4.338 4.320 0.001 0.000 0.192 58 K C 1.673 178.284 176.600 0.019 0.000 1.029 58 K CA 0.252 56.549 56.287 0.017 0.000 1.029 58 K CB 0.054 32.571 32.500 0.028 0.000 0.814 58 K HN 0.149 nan 8.250 nan 0.000 0.503 59 M N 1.518 121.115 119.600 -0.004 0.000 2.074 59 M HA -0.174 4.307 4.480 0.001 0.000 0.259 59 M C 0.746 177.022 176.300 -0.040 0.000 1.079 59 M CA 1.737 57.014 55.300 -0.038 0.000 1.119 59 M CB -0.327 32.216 32.600 -0.096 0.000 1.297 59 M HN 0.237 nan 8.290 nan 0.000 0.416 60 N N -0.760 117.915 118.700 -0.041 0.000 3.788 60 N HA -0.265 4.475 4.740 0.001 0.000 0.214 60 N C -0.026 175.457 175.510 -0.046 0.000 0.294 60 N CA 2.922 55.954 53.050 -0.030 0.000 2.466 60 N CB -1.745 36.738 38.487 -0.007 0.000 1.407 60 N HN 0.899 nan 8.380 nan 0.000 0.362 61 T N -0.488 114.041 114.554 -0.042 0.000 0.541 61 T HA -0.179 4.171 4.350 0.001 0.000 0.774 61 T C -0.192 174.497 174.700 -0.018 0.000 0.992 61 T CA 1.286 63.355 62.100 -0.051 0.000 4.077 61 T CB -0.469 68.332 68.868 -0.112 0.000 2.303 61 T HN 0.739 nan 8.240 nan 0.000 0.398 62 Q N 2.648 122.450 119.800 0.004 0.000 2.194 62 Q HA 0.660 5.001 4.340 0.001 0.000 0.245 62 Q C -0.089 175.955 176.000 0.073 0.000 0.993 62 Q CA -1.105 54.732 55.803 0.056 0.000 0.930 62 Q CB 0.575 29.356 28.738 0.072 0.000 1.238 62 Q HN 0.755 nan 8.270 nan 0.000 0.486 63 F N 1.296 121.241 119.950 -0.008 0.000 2.578 63 F HA 0.216 4.744 4.527 0.001 0.000 0.381 63 F C -0.339 175.462 175.800 0.003 0.000 1.069 63 F CA 1.020 59.017 58.000 -0.005 0.000 1.231 63 F CB 0.590 39.588 39.000 -0.003 0.000 1.086 63 F HN 0.423 nan 8.300 nan 0.000 0.564 64 T N 4.360 118.857 114.554 -0.095 0.000 2.900 64 T HA 0.558 4.908 4.350 0.001 0.000 0.303 64 T C 0.299 174.935 174.700 -0.107 0.000 1.142 64 T CA -0.193 61.899 62.100 -0.013 0.000 1.007 64 T CB 1.778 70.635 68.868 -0.019 0.000 1.156 64 T HN 0.555 nan 8.240 nan 0.000 0.490 65 A N 0.827 123.654 122.820 0.012 0.000 2.063 65 A HA 0.498 4.818 4.320 0.001 0.000 0.211 65 A C 1.751 179.331 177.584 -0.008 0.000 1.177 65 A CA 0.965 53.004 52.037 0.003 0.000 0.759 65 A CB -0.467 18.566 19.000 0.055 0.000 0.857 65 A HN 1.019 nan 8.150 nan 0.000 0.468 66 V N -1.170 118.757 119.914 0.021 0.000 0.565 66 V HA -0.324 3.796 4.120 0.001 0.000 0.092 66 V C 1.561 177.677 176.094 0.036 0.000 1.978 66 V CA 1.657 63.983 62.300 0.042 0.000 3.460 66 V CB -2.189 29.654 31.823 0.033 0.000 0.751 66 V HN 1.117 nan 8.190 nan 0.000 0.781 67 G N 1.388 110.195 108.800 0.010 0.000 2.305 67 G HA2 0.366 4.326 3.960 0.001 0.000 0.243 67 G HA3 0.366 4.326 3.960 0.001 0.000 0.243 67 G C -0.477 174.398 174.900 -0.041 0.000 1.288 67 G CA 0.762 45.858 45.100 -0.006 0.000 0.901 67 G HN 0.678 nan 8.290 nan 0.000 0.516 68 K N 1.340 121.693 120.400 -0.078 0.000 2.482 68 K HA 0.322 4.643 4.320 0.001 0.000 0.251 68 K C -0.547 175.800 176.600 -0.423 0.000 0.936 68 K CA -0.451 55.677 56.287 -0.266 0.000 0.791 68 K CB 2.173 34.545 32.500 -0.213 0.000 1.213 68 K HN 0.583 nan 8.250 nan 0.000 0.428 69 E N 2.792 122.661 120.200 -0.551 0.000 2.151 69 E HA 0.402 4.752 4.350 0.001 0.000 0.275 69 E C -1.060 175.138 176.600 -0.670 0.000 0.936 69 E CA -0.568 55.579 56.400 -0.422 0.000 0.777 69 E CB 1.006 30.582 29.700 -0.207 0.000 1.108 69 E HN 0.229 nan 8.360 nan 0.000 0.401 70 F N 1.400 121.352 119.950 0.003 0.000 2.577 70 F HA 0.279 4.807 4.527 0.001 0.000 0.318 70 F C 0.512 176.307 175.800 -0.007 0.000 1.065 70 F CA -1.175 56.822 58.000 -0.007 0.000 0.929 70 F CB 1.251 40.246 39.000 -0.008 0.000 1.237 70 F HN 0.405 nan 8.300 nan 0.000 0.468 71 N N -1.188 117.607 118.700 0.158 0.000 2.364 71 N HA 0.168 4.909 4.740 0.001 0.000 0.264 71 N C 0.664 176.190 175.510 0.027 0.000 1.263 71 N CA -0.384 52.693 53.050 0.045 0.000 0.959 71 N CB 0.224 38.666 38.487 -0.075 0.000 1.204 71 N HN 0.759 nan 8.380 nan 0.000 0.550 72 H N -1.665 117.439 119.070 0.057 0.000 2.518 72 H HA 0.040 4.597 4.556 0.001 0.000 0.289 72 H C 0.783 176.127 175.328 0.026 0.000 1.051 72 H CA 1.003 57.073 56.048 0.038 0.000 1.280 72 H CB -0.180 29.597 29.762 0.026 0.000 1.380 72 H HN 0.404 nan 8.280 nan 0.000 0.566 73 L N 0.516 121.545 121.223 -0.323 0.000 2.791 73 L HA 0.230 4.570 4.340 0.001 0.000 0.239 73 L C 0.328 177.139 176.870 -0.099 0.000 1.203 73 L CA 0.279 55.011 54.840 -0.180 0.000 1.002 73 L CB 0.251 42.161 42.059 -0.248 0.000 1.295 73 L HN 0.380 nan 8.230 nan 0.000 0.504 74 E N -0.792 119.368 120.200 -0.068 0.000 2.968 74 E HA -0.000 4.351 4.350 0.001 0.000 0.202 74 E C 1.009 177.517 176.600 -0.154 0.000 0.979 74 E CA -0.139 56.215 56.400 -0.077 0.000 1.192 74 E CB 0.796 30.513 29.700 0.028 0.000 1.059 74 E HN 0.014 nan 8.360 nan 0.000 0.470 75 K N 1.467 121.809 120.400 -0.096 0.000 2.103 75 K HA -0.121 4.199 4.320 0.001 0.000 0.207 75 K C 1.733 178.235 176.600 -0.162 0.000 1.048 75 K CA 1.505 57.731 56.287 -0.101 0.000 0.930 75 K CB 0.115 32.593 32.500 -0.037 0.000 0.716 75 K HN 0.067 nan 8.250 nan 0.000 0.444 76 R N 0.371 120.780 120.500 -0.153 0.000 2.073 76 R HA -0.048 4.293 4.340 0.001 0.000 0.234 76 R C 2.414 178.568 176.300 -0.244 0.000 1.134 76 R CA 1.852 57.859 56.100 -0.156 0.000 0.952 76 R CB -0.758 29.475 30.300 -0.111 0.000 0.850 76 R HN 0.417 nan 8.270 nan 0.000 0.433 77 I N -0.857 119.498 120.570 -0.359 0.000 2.226 77 I HA -0.188 3.983 4.170 0.001 0.000 0.245 77 I C 2.245 177.823 176.117 -0.899 0.000 1.100 77 I CA 1.611 62.569 61.300 -0.570 0.000 1.374 77 I CB -0.601 37.092 38.000 -0.512 0.000 1.057 77 I HN 0.178 nan 8.210 nan 0.000 0.413 78 E N 1.940 121.531 120.200 -1.016 0.000 2.070 78 E HA -0.267 4.083 4.350 0.001 0.000 0.197 78 E C 1.909 178.363 176.600 -0.244 0.000 1.004 78 E CA 1.937 57.972 56.400 -0.609 0.000 0.805 78 E CB -0.010 29.574 29.700 -0.192 0.000 0.744 78 E HN 0.541 nan 8.360 nan 0.000 0.451 79 N N 0.396 118.971 118.700 -0.209 0.000 2.270 79 N HA -0.134 4.606 4.740 0.001 0.000 0.181 79 N C 1.747 177.186 175.510 -0.118 0.000 1.016 79 N CA 0.575 53.553 53.050 -0.122 0.000 0.870 79 N CB -0.285 38.143 38.487 -0.099 0.000 0.979 79 N HN 0.198 nan 8.380 nan 0.000 0.431 80 L N 1.227 122.355 121.223 -0.158 0.000 2.056 80 L HA -0.025 4.316 4.340 0.001 0.000 0.207 80 L C 1.771 178.587 176.870 -0.090 0.000 1.078 80 L CA 1.590 56.358 54.840 -0.121 0.000 0.749 80 L CB -0.950 41.036 42.059 -0.122 0.000 0.901 80 L HN 0.040 nan 8.230 nan 0.000 0.433 81 N N -0.298 118.360 118.700 -0.070 0.000 2.104 81 N HA -0.243 4.498 4.740 0.001 0.000 0.190 81 N C 1.939 177.450 175.510 0.002 0.000 1.024 81 N CA 1.645 54.715 53.050 0.034 0.000 0.853 81 N CB -0.119 38.503 38.487 0.225 0.000 1.008 81 N HN 0.330 nan 8.380 nan 0.000 0.424 82 K N 0.429 120.822 120.400 -0.012 0.000 2.026 82 K HA -0.159 4.161 4.320 0.001 0.000 0.208 82 K C 1.928 178.496 176.600 -0.053 0.000 1.048 82 K CA 1.158 57.436 56.287 -0.016 0.000 0.929 82 K CB -0.148 32.344 32.500 -0.013 0.000 0.713 82 K HN 0.162 nan 8.250 nan 0.000 0.439 83 K N 0.650 121.004 120.400 -0.077 0.000 2.103 83 K HA -0.144 4.177 4.320 0.001 0.000 0.207 83 K C 1.809 178.304 176.600 -0.174 0.000 1.048 83 K CA 1.275 57.501 56.287 -0.102 0.000 0.930 83 K CB 0.058 32.501 32.500 -0.096 0.000 0.716 83 K HN -0.053 nan 8.250 nan 0.000 0.444 84 V N 1.831 121.612 119.914 -0.222 0.000 2.270 84 V HA -0.231 3.890 4.120 0.001 0.000 0.245 84 V C 1.800 177.580 176.094 -0.522 0.000 1.043 84 V CA 2.092 64.121 62.300 -0.451 0.000 1.014 84 V CB -0.466 31.142 31.823 -0.358 0.000 0.645 84 V HN 0.407 nan 8.190 nan 0.000 0.447 85 D N 0.267 120.548 120.400 -0.198 0.000 2.097 85 D HA -0.169 4.471 4.640 0.001 0.000 0.195 85 D C 1.856 178.161 176.300 0.008 0.000 0.989 85 D CA 1.589 55.571 54.000 -0.029 0.000 0.827 85 D CB -0.381 40.441 40.800 0.037 0.000 0.966 85 D HN 0.420 nan 8.370 nan 0.000 0.456 86 D N 0.098 120.481 120.400 -0.028 0.000 2.178 86 D HA -0.056 4.584 4.640 0.001 0.000 0.202 86 D C 2.146 178.449 176.300 0.004 0.000 0.974 86 D CA 1.021 55.024 54.000 0.006 0.000 0.841 86 D CB -0.594 40.201 40.800 -0.008 0.000 0.953 86 D HN 0.255 nan 8.370 nan 0.000 0.478 87 G N 0.372 109.126 108.800 -0.077 0.000 2.433 87 G HA2 -0.241 3.720 3.960 0.001 0.000 0.216 87 G HA3 -0.241 3.720 3.960 0.001 0.000 0.216 87 G C 1.280 176.231 174.900 0.085 0.000 1.186 87 G CA 0.246 45.305 45.100 -0.069 0.000 0.779 87 G HN 0.139 nan 8.290 nan 0.000 0.543 88 F N 0.391 120.377 119.950 0.060 0.000 2.186 88 F HA 0.072 4.599 4.527 0.001 0.000 0.299 88 F C 2.391 178.316 175.800 0.208 0.000 1.090 88 F CA 0.069 58.143 58.000 0.124 0.000 1.307 88 F CB -1.052 38.082 39.000 0.222 0.000 1.019 88 F HN 0.112 nan 8.300 nan 0.000 0.489 89 L N 0.312 121.736 121.223 0.334 0.000 2.093 89 L HA -0.150 4.191 4.340 0.001 0.000 0.208 89 L C 1.920 178.911 176.870 0.202 0.000 1.085 89 L CA 1.884 56.879 54.840 0.258 0.000 0.755 89 L CB -0.950 41.207 42.059 0.164 0.000 0.904 89 L HN -0.050 nan 8.230 nan 0.000 0.435 90 D N -0.388 120.094 120.400 0.137 0.000 2.144 90 D HA -0.146 4.494 4.640 0.001 0.000 0.200 90 D C 2.306 178.662 176.300 0.093 0.000 0.978 90 D CA 1.678 55.731 54.000 0.090 0.000 0.833 90 D CB 0.065 40.881 40.800 0.027 0.000 0.961 90 D HN 0.432 nan 8.370 nan 0.000 0.470 91 I N -0.291 120.315 120.570 0.060 0.000 2.110 91 I HA -0.229 3.942 4.170 0.001 0.000 0.236 91 I C 2.377 178.479 176.117 -0.026 0.000 1.068 91 I CA 1.023 62.290 61.300 -0.054 0.000 1.333 91 I CB -0.356 37.525 38.000 -0.198 0.000 1.054 91 I HN 0.064 nan 8.210 nan 0.000 0.402 92 W N 0.966 122.330 121.300 0.107 0.000 2.335 92 W HA -0.223 4.438 4.660 0.001 0.000 0.311 92 W C 2.823 179.388 176.519 0.076 0.000 1.213 92 W CA 1.464 58.853 57.345 0.073 0.000 1.274 92 W CB -1.069 28.419 29.460 0.048 0.000 1.148 92 W HN 0.047 nan 8.180 nan 0.000 0.498 93 T N -0.410 114.328 114.554 0.306 0.000 2.652 93 T HA -0.349 4.001 4.350 0.001 0.000 0.267 93 T C 1.356 176.167 174.700 0.186 0.000 1.039 93 T CA 1.826 64.052 62.100 0.208 0.000 1.153 93 T CB -0.994 67.976 68.868 0.170 0.000 0.863 93 T HN 0.202 nan 8.240 nan 0.000 0.428 94 Y N 2.531 122.871 120.300 0.068 0.000 2.181 94 Y HA -0.171 4.380 4.550 0.001 0.000 0.288 94 Y C 2.287 178.207 175.900 0.033 0.000 1.146 94 Y CA 1.344 59.465 58.100 0.036 0.000 1.164 94 Y CB -0.379 38.088 38.460 0.011 0.000 0.982 94 Y HN 0.111 nan 8.280 nan 0.000 0.515 95 N N 0.426 119.209 118.700 0.138 0.000 2.058 95 N HA -0.171 4.569 4.740 0.001 0.000 0.191 95 N C 2.028 177.561 175.510 0.039 0.000 1.037 95 N CA 1.640 54.720 53.050 0.051 0.000 0.848 95 N CB -1.019 37.486 38.487 0.032 0.000 1.021 95 N HN 0.491 nan 8.380 nan 0.000 0.422 96 A N 0.982 123.877 122.820 0.125 0.000 1.883 96 A HA -0.184 4.136 4.320 0.001 0.000 0.217 96 A C 2.230 179.826 177.584 0.020 0.000 1.186 96 A CA 1.808 53.907 52.037 0.105 0.000 0.624 96 A CB -0.749 18.336 19.000 0.141 0.000 0.822 96 A HN 0.270 nan 8.150 nan 0.000 0.444 97 E N -0.578 119.615 120.200 -0.011 0.000 2.058 97 E HA -0.152 4.199 4.350 0.001 0.000 0.194 97 E C 1.910 178.438 176.600 -0.121 0.000 0.997 97 E CA 1.020 57.383 56.400 -0.061 0.000 0.801 97 E CB -0.163 29.496 29.700 -0.069 0.000 0.746 97 E HN 0.395 nan 8.360 nan 0.000 0.450 98 L N 0.013 121.106 121.223 -0.216 0.000 2.072 98 L HA -0.076 4.265 4.340 0.001 0.000 0.205 98 L C 2.327 179.131 176.870 -0.111 0.000 1.079 98 L CA 1.091 55.793 54.840 -0.229 0.000 0.752 98 L CB -1.078 40.753 42.059 -0.380 0.000 0.906 98 L HN 0.306 nan 8.230 nan 0.000 0.436 99 L N -0.704 120.480 121.223 -0.065 0.000 2.083 99 L HA -0.150 4.190 4.340 0.001 0.000 0.209 99 L C 2.362 179.221 176.870 -0.018 0.000 1.083 99 L CA 1.471 56.298 54.840 -0.023 0.000 0.752 99 L CB -0.396 41.672 42.059 0.014 0.000 0.899 99 L HN -0.036 nan 8.230 nan 0.000 0.433 100 V N -0.480 119.422 119.914 -0.020 0.000 2.323 100 V HA -0.265 3.856 4.120 0.001 0.000 0.244 100 V C 2.500 178.581 176.094 -0.022 0.000 1.041 100 V CA 1.894 64.186 62.300 -0.014 0.000 1.025 100 V CB -0.558 31.260 31.823 -0.008 0.000 0.656 100 V HN 0.416 nan 8.190 nan 0.000 0.451 101 L N -0.832 120.369 121.223 -0.037 0.000 1.970 101 L HA -0.211 4.129 4.340 0.001 0.000 0.212 101 L C 2.489 179.341 176.870 -0.029 0.000 1.071 101 L CA 1.320 56.138 54.840 -0.037 0.000 0.751 101 L CB -0.761 41.265 42.059 -0.055 0.000 0.889 101 L HN 0.271 nan 8.230 nan 0.000 0.432 102 L N -0.380 120.822 121.223 -0.034 0.000 2.046 102 L HA -0.187 4.153 4.340 0.001 0.000 0.208 102 L C 2.656 179.519 176.870 -0.012 0.000 1.077 102 L CA 1.693 56.519 54.840 -0.024 0.000 0.747 102 L CB -0.878 41.164 42.059 -0.029 0.000 0.896 102 L HN 0.252 nan 8.230 nan 0.000 0.432 103 E N -0.940 119.253 120.200 -0.013 0.000 2.216 103 E HA -0.077 4.273 4.350 0.001 0.000 0.192 103 E C 1.909 178.508 176.600 -0.001 0.000 0.988 103 E CA 0.337 56.732 56.400 -0.008 0.000 0.834 103 E CB -0.252 29.442 29.700 -0.010 0.000 0.772 103 E HN 0.471 nan 8.360 nan 0.000 0.479 104 N N 1.194 119.894 118.700 0.000 0.000 2.142 104 N HA -0.156 4.584 4.740 0.001 0.000 0.186 104 N C 1.775 177.295 175.510 0.017 0.000 1.023 104 N CA 0.947 54.001 53.050 0.008 0.000 0.852 104 N CB -0.186 38.301 38.487 0.000 0.000 0.998 104 N HN 0.135 nan 8.380 nan 0.000 0.424 105 E N 1.261 121.467 120.200 0.010 0.000 2.077 105 E HA -0.020 4.331 4.350 0.001 0.000 0.193 105 E C 1.796 178.420 176.600 0.039 0.000 0.989 105 E CA 1.081 57.491 56.400 0.017 0.000 0.800 105 E CB 0.001 29.703 29.700 0.004 0.000 0.746 105 E HN 0.163 nan 8.360 nan 0.000 0.452 106 R N -0.585 119.935 120.500 0.033 0.000 2.148 106 R HA -0.039 4.301 4.340 0.001 0.000 0.227 106 R C 2.051 178.388 176.300 0.062 0.000 1.103 106 R CA 1.493 57.622 56.100 0.049 0.000 0.983 106 R CB -0.230 30.083 30.300 0.022 0.000 0.874 106 R HN 0.233 nan 8.270 nan 0.000 0.451 107 T N 1.403 115.984 114.554 0.044 0.000 2.732 107 T HA -0.009 4.342 4.350 0.001 0.000 0.261 107 T C 1.875 176.667 174.700 0.154 0.000 1.040 107 T CA 0.799 62.931 62.100 0.054 0.000 1.145 107 T CB -0.048 68.845 68.868 0.041 0.000 0.866 107 T HN 0.127 nan 8.240 nan 0.000 0.427 108 L N 1.133 122.448 121.223 0.153 0.000 2.079 108 L HA -0.131 4.210 4.340 0.001 0.000 0.210 108 L C 2.396 179.361 176.870 0.159 0.000 1.081 108 L CA 1.125 56.063 54.840 0.165 0.000 0.752 108 L CB -0.719 41.378 42.059 0.062 0.000 0.896 108 L HN 0.209 nan 8.230 nan 0.000 0.433 109 D N -0.547 119.950 120.400 0.162 0.000 2.117 109 D HA -0.236 4.404 4.640 0.001 0.000 0.197 109 D C 1.946 178.387 176.300 0.235 0.000 0.987 109 D CA 1.309 55.462 54.000 0.255 0.000 0.829 109 D CB -0.275 40.690 40.800 0.274 0.000 0.961 109 D HN 0.353 nan 8.370 nan 0.000 0.460 110 Y N 1.586 121.876 120.300 -0.017 0.000 2.224 110 Y HA -0.248 4.302 4.550 0.001 0.000 0.289 110 Y C 2.350 178.107 175.900 -0.239 0.000 1.146 110 Y CA 1.706 59.698 58.100 -0.180 0.000 1.182 110 Y CB -0.259 38.059 38.460 -0.236 0.000 0.983 110 Y HN 0.100 nan 8.280 nan 0.000 0.524 111 H N -0.888 118.109 119.070 -0.123 0.000 2.326 111 H HA -0.130 4.427 4.556 0.001 0.000 0.301 111 H C 1.846 177.074 175.328 -0.167 0.000 1.081 111 H CA 1.646 57.605 56.048 -0.148 0.000 1.334 111 H CB -0.540 29.149 29.762 -0.122 0.000 1.385 111 H HN 0.384 nan 8.280 nan 0.000 0.504 112 D N 0.348 120.763 120.400 0.026 0.000 2.149 112 D HA -0.141 4.500 4.640 0.001 0.000 0.198 112 D C 2.430 178.667 176.300 -0.105 0.000 0.990 112 D CA 1.323 55.333 54.000 0.017 0.000 0.839 112 D CB -0.076 40.827 40.800 0.171 0.000 0.948 112 D HN 0.151 nan 8.370 nan 0.000 0.460 113 S N -0.411 115.072 115.700 -0.362 0.000 2.356 113 S HA -0.141 4.329 4.470 0.001 0.000 0.223 113 S C 1.755 176.031 174.600 -0.540 0.000 1.032 113 S CA 1.293 59.015 58.200 -0.797 0.000 1.005 113 S CB -0.309 62.238 63.200 -1.089 0.000 0.867 113 S HN 0.286 nan 8.310 nan 0.000 0.449 114 N N 1.042 119.374 118.700 -0.614 0.000 2.223 114 N HA -0.064 4.676 4.740 0.001 0.000 0.185 114 N C 1.813 176.970 175.510 -0.588 0.000 1.016 114 N CA 1.341 53.969 53.050 -0.703 0.000 0.863 114 N CB -0.552 37.270 38.487 -1.109 0.000 0.983 114 N HN 0.336 nan 8.380 nan 0.000 0.429 115 V N 1.465 121.121 119.914 -0.430 0.000 2.323 115 V HA -0.172 3.949 4.120 0.001 0.000 0.244 115 V C 2.476 178.534 176.094 -0.060 0.000 1.041 115 V CA 1.407 63.574 62.300 -0.222 0.000 1.025 115 V CB -0.480 31.250 31.823 -0.155 0.000 0.656 115 V HN 0.174 nan 8.190 nan 0.000 0.451 116 K N 1.204 121.594 120.400 -0.017 0.000 2.032 116 K HA -0.191 4.129 4.320 0.001 0.000 0.209 116 K C 1.918 178.603 176.600 0.142 0.000 1.048 116 K CA 1.908 58.303 56.287 0.181 0.000 0.927 116 K CB -0.532 32.085 32.500 0.195 0.000 0.712 116 K HN 0.412 nan 8.250 nan 0.000 0.441 117 N N 0.422 119.106 118.700 -0.026 0.000 2.069 117 N HA -0.168 4.572 4.740 0.001 0.000 0.191 117 N C 1.645 177.159 175.510 0.007 0.000 1.031 117 N CA 1.341 54.368 53.050 -0.039 0.000 0.852 117 N CB -0.449 37.956 38.487 -0.136 0.000 1.018 117 N HN 0.154 nan 8.380 nan 0.000 0.423 118 L N 0.047 121.259 121.223 -0.019 0.000 2.017 118 L HA -0.159 4.181 4.340 0.001 0.000 0.208 118 L C 2.161 179.117 176.870 0.142 0.000 1.073 118 L CA 1.450 56.306 54.840 0.027 0.000 0.745 118 L CB -0.819 41.212 42.059 -0.046 0.000 0.894 118 L HN 0.150 nan 8.230 nan 0.000 0.432 119 Y N 0.483 120.847 120.300 0.107 0.000 2.081 119 Y HA -0.297 4.253 4.550 0.001 0.000 0.280 119 Y C 2.517 178.558 175.900 0.235 0.000 1.163 119 Y CA 2.207 60.444 58.100 0.227 0.000 1.135 119 Y CB -0.139 38.498 38.460 0.295 0.000 0.970 119 Y HN 0.269 nan 8.280 nan 0.000 0.498 120 E N 0.240 120.508 120.200 0.112 0.000 2.150 120 E HA -0.171 4.179 4.350 0.001 0.000 0.193 120 E C 2.176 178.757 176.600 -0.031 0.000 0.985 120 E CA 0.906 57.312 56.400 0.011 0.000 0.814 120 E CB -0.244 29.496 29.700 0.066 0.000 0.752 120 E HN 0.496 nan 8.360 nan 0.000 0.466 121 K N 0.408 120.808 120.400 0.000 0.000 2.032 121 K HA -0.112 4.208 4.320 0.001 0.000 0.209 121 K C 2.133 178.705 176.600 -0.046 0.000 1.048 121 K CA 1.147 57.432 56.287 -0.004 0.000 0.927 121 K CB 0.049 32.567 32.500 0.031 0.000 0.712 121 K HN -0.062 nan 8.250 nan 0.000 0.441 122 V N 0.876 120.746 119.914 -0.073 0.000 2.307 122 V HA -0.211 3.910 4.120 0.001 0.000 0.245 122 V C 2.374 178.179 176.094 -0.481 0.000 1.045 122 V CA 1.579 63.745 62.300 -0.223 0.000 1.024 122 V CB -0.486 31.258 31.823 -0.133 0.000 0.651 122 V HN 0.340 nan 8.190 nan 0.000 0.449 123 R N -0.076 120.165 120.500 -0.432 0.000 2.103 123 R HA -0.192 4.149 4.340 0.001 0.000 0.242 123 R C 2.516 178.686 176.300 -0.216 0.000 1.142 123 R CA 1.982 57.878 56.100 -0.340 0.000 0.960 123 R CB -0.383 29.847 30.300 -0.116 0.000 0.858 123 R HN 0.452 nan 8.270 nan 0.000 0.439 124 S N 0.188 115.803 115.700 -0.142 0.000 2.423 124 S HA -0.105 4.366 4.470 0.001 0.000 0.231 124 S C 1.737 176.289 174.600 -0.080 0.000 1.014 124 S CA 0.964 59.111 58.200 -0.089 0.000 0.965 124 S CB 0.055 63.224 63.200 -0.051 0.000 0.785 124 S HN 0.416 nan 8.310 nan 0.000 0.495 125 Q N 0.342 120.090 119.800 -0.087 0.000 2.033 125 Q HA 0.070 4.411 4.340 0.001 0.000 0.196 125 Q C 2.076 178.119 176.000 0.072 0.000 0.970 125 Q CA 0.995 56.815 55.803 0.029 0.000 0.828 125 Q CB -0.253 28.505 28.738 0.034 0.000 0.895 125 Q HN 0.496 nan 8.270 nan 0.000 0.440 126 L N 1.253 122.354 121.223 -0.204 0.000 2.395 126 L HA -0.107 4.234 4.340 0.001 0.000 0.218 126 L C 1.547 178.466 176.870 0.082 0.000 1.130 126 L CA 0.437 55.193 54.840 -0.140 0.000 0.826 126 L CB -0.766 40.998 42.059 -0.491 0.000 0.941 126 L HN 0.209 nan 8.230 nan 0.000 0.451 127 K N 1.403 121.771 120.400 -0.054 0.000 8.495 127 K HA -0.384 3.937 4.320 0.001 0.000 0.489 127 K C 0.892 177.525 176.600 0.055 0.000 0.578 127 K CA 2.711 58.964 56.287 -0.058 0.000 1.596 127 K CB -1.710 30.663 32.500 -0.212 0.000 0.959 127 K HN 0.638 nan 8.250 nan 0.000 1.022 128 N N 0.794 119.604 118.700 0.183 0.000 2.116 128 N HA 0.087 4.828 4.740 0.001 0.000 0.230 128 N C 0.299 175.952 175.510 0.238 0.000 1.326 128 N CA 0.002 53.164 53.050 0.185 0.000 0.867 128 N CB 0.088 38.645 38.487 0.115 0.000 1.174 128 N HN 0.229 nan 8.380 nan 0.000 0.506 129 N N 0.823 119.765 118.700 0.404 0.000 2.515 129 N HA 0.184 4.925 4.740 0.001 0.000 0.185 129 N C -0.193 175.672 175.510 0.591 0.000 1.109 129 N CA 0.456 53.804 53.050 0.497 0.000 0.903 129 N CB 0.568 39.443 38.487 0.647 0.000 0.969 129 N HN 0.525 nan 8.380 nan 0.000 0.450 130 A N -0.243 122.822 122.820 0.409 0.000 2.486 130 A HA 0.518 4.838 4.320 0.001 0.000 0.300 130 A C -0.639 177.134 177.584 0.316 0.000 1.048 130 A CA -0.778 51.388 52.037 0.215 0.000 0.696 130 A CB 1.650 20.484 19.000 -0.276 0.000 1.278 130 A HN 0.043 nan 8.150 nan 0.000 0.405 131 K N 1.486 121.977 120.400 0.152 0.000 2.172 131 K HA 0.337 4.657 4.320 0.001 0.000 0.276 131 K C -0.567 176.089 176.600 0.094 0.000 1.013 131 K CA -0.195 56.184 56.287 0.155 0.000 0.913 131 K CB 0.635 33.114 32.500 -0.035 0.000 1.055 131 K HN 0.716 nan 8.250 nan 0.000 0.461 132 E N 5.028 125.281 120.200 0.088 0.000 2.152 132 E HA 0.094 4.444 4.350 0.001 0.000 0.285 132 E C 0.331 176.904 176.600 -0.044 0.000 1.043 132 E CA -0.097 56.277 56.400 -0.043 0.000 0.839 132 E CB 0.599 30.301 29.700 0.004 0.000 1.069 132 E HN 0.589 nan 8.360 nan 0.000 0.399 133 I N -0.258 120.265 120.570 -0.079 0.000 3.927 133 I HA 0.377 4.548 4.170 0.001 0.000 0.332 133 I C 0.647 176.742 176.117 -0.037 0.000 1.485 133 I CA -0.439 60.835 61.300 -0.044 0.000 1.131 133 I CB 0.326 38.304 38.000 -0.036 0.000 1.092 133 I HN 0.560 nan 8.210 nan 0.000 0.410 134 G N 2.365 111.132 108.800 -0.056 0.000 2.829 134 G HA2 -0.293 3.668 3.960 0.001 0.000 0.628 134 G HA3 -0.293 3.668 3.960 0.001 0.000 0.628 134 G C 0.182 175.066 174.900 -0.027 0.000 1.412 134 G CA 0.055 45.131 45.100 -0.039 0.000 0.864 134 G HN 0.751 nan 8.290 nan 0.000 0.544 135 N N -1.314 117.377 118.700 -0.015 0.000 2.863 135 N HA 0.077 4.818 4.740 0.001 0.000 0.245 135 N C 1.673 177.149 175.510 -0.057 0.000 1.001 135 N CA 3.185 56.219 53.050 -0.028 0.000 0.901 135 N CB -1.107 37.396 38.487 0.027 0.000 1.124 135 N HN 2.800 nan 8.380 nan 0.000 0.582 136 G N -1.228 107.511 108.800 -0.101 0.000 2.256 136 G HA2 -0.252 3.709 3.960 0.001 0.000 0.272 136 G HA3 -0.252 3.709 3.960 0.001 0.000 0.272 136 G C 0.105 175.025 174.900 0.033 0.000 1.076 136 G CA 0.227 45.200 45.100 -0.213 0.000 0.882 136 G HN 0.662 nan 8.290 nan 0.000 0.497 137 C N -0.340 118.924 119.300 -0.060 0.000 2.382 137 C HA 0.789 5.249 4.460 0.001 0.000 0.327 137 C C 0.147 174.967 174.990 -0.284 0.000 1.250 137 C CA -0.831 58.157 59.018 -0.050 0.000 1.707 137 C CB 0.582 28.341 27.740 0.031 0.000 2.272 137 C HN 0.395 nan 8.230 nan 0.000 0.506 138 F N 1.764 121.726 119.950 0.019 0.000 2.449 138 F HA 0.394 4.921 4.527 0.001 0.000 0.342 138 F C 0.426 176.047 175.800 -0.300 0.000 1.127 138 F CA -0.312 57.580 58.000 -0.180 0.000 0.975 138 F CB 0.946 39.739 39.000 -0.344 0.000 1.146 138 F HN 0.544 nan 8.300 nan 0.000 0.444 139 E N 4.257 124.380 120.200 -0.128 0.000 2.109 139 E HA 0.294 4.645 4.350 0.001 0.000 0.278 139 E C -1.124 175.291 176.600 -0.310 0.000 0.954 139 E CA -0.661 55.623 56.400 -0.194 0.000 0.779 139 E CB 0.837 30.435 29.700 -0.169 0.000 1.093 139 E HN 0.442 nan 8.360 nan 0.000 0.401 140 F N 3.128 122.965 119.950 -0.189 0.000 2.495 140 F HA 0.034 4.562 4.527 0.001 0.000 0.365 140 F C 0.833 176.464 175.800 -0.283 0.000 1.090 140 F CA 0.056 57.887 58.000 -0.282 0.000 1.235 140 F CB 0.461 39.165 39.000 -0.493 0.000 1.119 140 F HN 0.671 nan 8.300 nan 0.000 0.562 141 Y N 0.475 120.849 120.300 0.122 0.000 2.457 141 Y HA -0.069 4.482 4.550 0.001 0.000 0.292 141 Y C 1.072 177.058 175.900 0.142 0.000 1.125 141 Y CA 0.530 58.708 58.100 0.131 0.000 1.254 141 Y CB -0.318 38.243 38.460 0.168 0.000 1.012 141 Y HN 0.604 nan 8.280 nan 0.000 0.555 142 H N -2.583 116.637 119.070 0.250 0.000 2.748 142 H HA 0.534 5.091 4.556 0.001 0.000 0.315 142 H C -0.691 174.607 175.328 -0.050 0.000 1.429 142 H CA -1.604 54.497 56.048 0.089 0.000 1.444 142 H CB 0.656 30.446 29.762 0.047 0.000 1.827 142 H HN -0.392 nan 8.280 nan 0.000 0.754 143 K N 0.739 121.160 120.400 0.035 0.000 2.244 143 K HA 0.246 4.567 4.320 0.001 0.000 0.263 143 K C -1.403 175.072 176.600 -0.208 0.000 1.103 143 K CA -0.448 55.788 56.287 -0.086 0.000 0.966 143 K CB -0.136 32.371 32.500 0.012 0.000 1.429 143 K HN 0.660 nan 8.250 nan 0.000 0.434 144 c N 6.768 125.045 118.600 -0.539 0.000 2.252 144 c HA 0.199 4.769 4.570 0.001 0.000 0.342 144 c C 0.303 174.200 174.090 -0.322 0.000 1.110 144 c CA -0.885 55.053 56.329 -0.651 0.000 1.581 144 c CB -1.567 40.050 42.510 -1.488 0.000 2.087 144 c HN 0.932 nan 8.230 nan 0.000 0.500 145 D N 4.322 124.622 120.400 -0.166 0.000 2.393 145 D HA -0.028 4.613 4.640 0.001 0.000 0.246 145 D C 0.791 177.040 176.300 -0.085 0.000 1.275 145 D CA -0.229 53.723 54.000 -0.080 0.000 0.979 145 D CB 0.463 41.248 40.800 -0.025 0.000 1.101 145 D HN 0.432 nan 8.370 nan 0.000 0.505 146 N N -0.719 117.942 118.700 -0.066 0.000 2.149 146 N HA -0.157 4.584 4.740 0.001 0.000 0.188 146 N C 1.861 177.307 175.510 -0.106 0.000 1.019 146 N CA 2.259 55.240 53.050 -0.114 0.000 0.857 146 N CB -0.714 37.713 38.487 -0.100 0.000 0.997 146 N HN 0.722 nan 8.380 nan 0.000 0.426 147 T N -2.864 111.657 114.554 -0.056 0.000 2.942 147 T HA -0.070 4.280 4.350 0.001 0.000 0.265 147 T C 2.380 177.074 174.700 -0.010 0.000 1.062 147 T CA 0.881 62.961 62.100 -0.032 0.000 1.139 147 T CB -0.913 67.947 68.868 -0.012 0.000 0.883 147 T HN 0.342 nan 8.240 nan 0.000 0.468 148 c N 0.808 119.406 118.600 -0.004 0.000 2.466 148 c HA 0.186 4.756 4.570 0.001 0.000 0.278 148 c C 2.627 176.709 174.090 -0.014 0.000 1.288 148 c CA 0.888 57.235 56.329 0.030 0.000 1.722 148 c CB -1.350 41.134 42.510 -0.043 0.000 2.017 148 c HN 0.543 nan 8.230 nan 0.000 0.488 149 M N 0.887 120.429 119.600 -0.097 0.000 2.117 149 M HA 0.017 4.498 4.480 0.001 0.000 0.262 149 M C 1.739 177.968 176.300 -0.119 0.000 1.065 149 M CA 1.483 56.720 55.300 -0.106 0.000 1.114 149 M CB -0.647 31.868 32.600 -0.142 0.000 1.361 149 M HN 0.306 nan 8.290 nan 0.000 0.408 150 E N -0.384 119.748 120.200 -0.113 0.000 2.301 150 E HA 0.039 4.389 4.350 0.001 0.000 0.195 150 E C 0.798 177.375 176.600 -0.037 0.000 1.171 150 E CA 0.527 56.868 56.400 -0.099 0.000 1.142 150 E CB -0.118 29.526 29.700 -0.094 0.000 1.218 150 E HN 0.604 nan 8.360 nan 0.000 0.448 151 S N -2.857 112.844 115.700 0.001 0.000 2.882 151 S HA 0.016 4.486 4.470 0.001 0.000 0.258 151 S C 1.757 176.418 174.600 0.100 0.000 1.081 151 S CA 0.115 58.355 58.200 0.067 0.000 0.886 151 S CB 0.031 63.302 63.200 0.118 0.000 0.855 151 S HN 0.055 nan 8.310 nan 0.000 0.467 152 V N 2.798 122.759 119.914 0.078 0.000 2.427 152 V HA -0.041 4.080 4.120 0.001 0.000 0.248 152 V C 2.529 178.581 176.094 -0.070 0.000 1.051 152 V CA 2.018 64.335 62.300 0.029 0.000 1.048 152 V CB -0.732 31.097 31.823 0.009 0.000 0.666 152 V HN 0.445 nan 8.190 nan 0.000 0.456 153 K N 1.613 121.870 120.400 -0.237 0.000 2.001 153 K HA -0.158 4.163 4.320 0.001 0.000 0.208 153 K C 1.758 178.353 176.600 -0.009 0.000 1.048 153 K CA 1.892 57.943 56.287 -0.393 0.000 0.932 153 K CB -0.373 31.823 32.500 -0.508 0.000 0.715 153 K HN 0.697 nan 8.250 nan 0.000 0.437 154 N N -0.360 118.343 118.700 0.006 0.000 2.461 154 N HA 0.031 4.772 4.740 0.001 0.000 0.188 154 N C 0.536 176.088 175.510 0.070 0.000 1.134 154 N CA 0.669 53.752 53.050 0.055 0.000 0.878 154 N CB 0.437 38.947 38.487 0.039 0.000 0.972 154 N HN 0.229 nan 8.380 nan 0.000 0.456 155 G N -0.149 108.698 108.800 0.078 0.000 2.289 155 G HA2 -0.264 3.697 3.960 0.001 0.000 0.280 155 G HA3 -0.264 3.697 3.960 0.001 0.000 0.280 155 G C 0.456 175.412 174.900 0.093 0.000 1.089 155 G CA 0.655 45.811 45.100 0.092 0.000 0.939 155 G HN 0.737 nan 8.290 nan 0.000 0.499 156 T N -3.150 111.467 114.554 0.104 0.000 3.145 156 T HA 0.367 4.718 4.350 0.001 0.000 0.281 156 T C 0.709 175.478 174.700 0.114 0.000 1.003 156 T CA 0.071 62.223 62.100 0.085 0.000 0.901 156 T CB 0.192 69.090 68.868 0.050 0.000 1.112 156 T HN 1.109 nan 8.240 nan 0.000 0.535 157 Y N 2.599 122.932 120.300 0.055 0.000 2.895 157 Y HA 0.198 4.748 4.550 0.001 0.000 0.334 157 Y C -0.233 175.732 175.900 0.109 0.000 1.261 157 Y CA -0.313 57.843 58.100 0.095 0.000 1.560 157 Y CB 0.111 38.640 38.460 0.114 0.000 1.253 157 Y HN 0.219 nan 8.280 nan 0.000 0.582 158 D N 6.081 126.126 120.400 -0.591 0.000 2.485 158 D HA 0.049 4.690 4.640 0.001 0.000 0.221 158 D C 0.309 176.171 176.300 -0.731 0.000 1.112 158 D CA -0.145 53.553 54.000 -0.504 0.000 0.911 158 D CB 0.064 40.676 40.800 -0.313 0.000 1.019 158 D HN 0.671 nan 8.370 nan 0.000 0.516 159 Y N 4.762 124.686 120.300 -0.627 0.000 2.181 159 Y HA -0.052 4.499 4.550 0.001 0.000 0.288 159 Y C -1.099 174.694 175.900 -0.178 0.000 1.146 159 Y CA 1.286 59.227 58.100 -0.264 0.000 1.164 159 Y CB -0.572 37.903 38.460 0.025 0.000 0.982 159 Y HN 0.407 nan 8.280 nan 0.000 0.515 160 P HA -0.120 nan 4.420 nan 0.000 0.221 160 P C 1.158 178.241 177.300 -0.362 0.000 1.150 160 P CA 1.752 64.695 63.100 -0.261 0.000 0.800 160 P CB -0.058 31.566 31.700 -0.127 0.000 0.787 161 K N -0.924 119.186 120.400 -0.482 0.000 2.103 161 K HA -0.159 4.162 4.320 0.001 0.000 0.207 161 K C 1.031 177.112 176.600 -0.864 0.000 1.048 161 K CA 1.595 57.450 56.287 -0.720 0.000 0.930 161 K CB -0.300 31.605 32.500 -0.992 0.000 0.716 161 K HN 0.159 nan 8.250 nan 0.000 0.444 162 Y N -1.002 119.055 120.300 -0.406 0.000 2.453 162 Y HA 0.289 4.839 4.550 0.001 0.000 0.247 162 Y C 1.915 177.616 175.900 -0.331 0.000 1.124 162 Y CA -0.313 57.538 58.100 -0.414 0.000 1.243 162 Y CB 0.169 38.123 38.460 -0.842 0.000 1.213 162 Y HN -0.063 nan 8.280 nan 0.000 0.523 163 S N 0.890 116.363 115.700 -0.378 0.000 2.434 163 S HA -0.317 4.153 4.470 0.001 0.000 0.240 163 S C 1.857 176.341 174.600 -0.194 0.000 1.052 163 S CA 2.285 60.201 58.200 -0.473 0.000 1.198 163 S CB -0.348 62.546 63.200 -0.510 0.000 1.124 163 S HN 0.559 nan 8.310 nan 0.000 0.426 164 E N 0.241 120.361 120.200 -0.134 0.000 2.204 164 E HA -0.137 4.214 4.350 0.001 0.000 0.194 164 E C 2.277 178.867 176.600 -0.017 0.000 0.989 164 E CA 0.623 56.985 56.400 -0.063 0.000 0.824 164 E CB -0.100 29.566 29.700 -0.058 0.000 0.756 164 E HN 0.594 nan 8.360 nan 0.000 0.477 165 E N 0.828 121.030 120.200 0.002 0.000 2.051 165 E HA -0.188 4.162 4.350 0.001 0.000 0.192 165 E C 2.021 178.693 176.600 0.121 0.000 0.991 165 E CA 1.007 57.449 56.400 0.070 0.000 0.799 165 E CB -0.024 29.745 29.700 0.114 0.000 0.748 165 E HN 0.187 nan 8.360 nan 0.000 0.449 166 A N 1.388 124.293 122.820 0.143 0.000 1.930 166 A HA -0.177 4.144 4.320 0.001 0.000 0.217 166 A C 2.097 179.703 177.584 0.036 0.000 1.175 166 A CA 1.575 53.726 52.037 0.190 0.000 0.627 166 A CB -0.436 18.713 19.000 0.249 0.000 0.815 166 A HN 0.210 nan 8.150 nan 0.000 0.443 167 K N -0.387 120.010 120.400 -0.004 0.000 2.063 167 K HA -0.112 4.208 4.320 0.001 0.000 0.208 167 K C 1.825 178.415 176.600 -0.015 0.000 1.048 167 K CA 1.478 57.744 56.287 -0.034 0.000 0.928 167 K CB -0.294 32.192 32.500 -0.023 0.000 0.713 167 K HN 0.466 nan 8.250 nan 0.000 0.442 168 L N 0.735 121.970 121.223 0.020 0.000 2.027 168 L HA -0.187 4.154 4.340 0.001 0.000 0.206 168 L C 1.941 178.847 176.870 0.060 0.000 1.074 168 L CA 1.427 56.289 54.840 0.035 0.000 0.745 168 L CB -0.457 41.626 42.059 0.040 0.000 0.898 168 L HN 0.215 nan 8.230 nan 0.000 0.433 169 N N -0.202 118.562 118.700 0.106 0.000 2.149 169 N HA -0.196 4.544 4.740 0.001 0.000 0.188 169 N C 1.797 177.427 175.510 0.201 0.000 1.019 169 N CA 0.966 54.119 53.050 0.173 0.000 0.857 169 N CB -0.243 38.404 38.487 0.266 0.000 0.997 169 N HN 0.129 nan 8.380 nan 0.000 0.426 170 R N 0.225 120.781 120.500 0.095 0.000 2.170 170 R HA -0.064 4.276 4.340 0.001 0.000 0.242 170 R C -0.069 176.261 176.300 0.050 0.000 1.145 170 R CA 0.991 57.079 56.100 -0.021 0.000 0.984 170 R CB 0.156 30.279 30.300 -0.296 0.000 0.869 170 R HN 0.303 nan 8.270 nan 0.000 0.455 171 E N 0.000 120.228 120.200 0.046 0.000 2.725 171 E HA 0.000 4.351 4.350 0.001 0.000 0.291 171 E CA 0.000 56.425 56.400 0.042 0.000 0.976 171 E CB 0.000 29.714 29.700 0.024 0.000 0.812 171 E HN 0.000 nan 8.360 nan 0.000 0.440