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 3huz_1_R DATA FIRST_RESID 2 DATA SEQUENCE RHLKSGRKLN RHSSHRLALY RNQAKSLLTH GRITTTVPKA KELRGFVDHL DATA SEQUENCE IHLAKRGDLH ARRLVLRDLQ DVKLVRKLFD EIAPRYRDRQ GGYTRVLKLA DATA SEQUENCE ERRRGDGAPL ALVELVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.372 176.300 0.121 0.000 0.893 2 R CA 0.000 56.167 56.100 0.113 0.000 0.921 2 R CB 0.000 30.344 30.300 0.074 0.000 0.687 3 H N 1.899 120.972 119.070 0.005 0.000 2.530 3 H HA 0.448 5.004 4.556 0.000 0.000 0.342 3 H C 0.075 175.407 175.328 0.007 0.000 1.312 3 H CA 0.165 56.217 56.048 0.006 0.000 1.376 3 H CB 0.722 30.488 29.762 0.007 0.000 1.692 3 H HN 0.438 nan 8.280 nan 0.000 0.622 4 L N 0.155 121.471 121.223 0.155 0.000 3.730 4 L HA -0.246 4.094 4.340 0.000 0.000 0.410 4 L C -0.099 176.800 176.870 0.048 0.000 1.234 4 L CA 0.496 55.385 54.840 0.083 0.000 0.911 4 L CB -0.986 41.114 42.059 0.069 0.000 1.942 4 L HN 0.677 nan 8.230 nan 0.000 0.860 5 K N 0.142 120.562 120.400 0.033 0.000 2.476 5 K HA 0.256 4.576 4.320 0.000 0.000 0.196 5 K C 0.731 177.340 176.600 0.015 0.000 1.025 5 K CA 0.733 57.031 56.287 0.019 0.000 1.138 5 K CB 0.217 32.722 32.500 0.009 0.000 0.860 5 K HN 0.761 nan 8.250 nan 0.000 0.515 6 S N -3.290 112.421 115.700 0.019 0.000 2.655 6 S HA 0.639 5.109 4.470 0.000 0.000 0.273 6 S C 0.259 174.872 174.600 0.021 0.000 1.177 6 S CA -0.933 57.277 58.200 0.016 0.000 0.918 6 S CB 0.157 63.363 63.200 0.009 0.000 1.217 6 S HN 0.330 nan 8.310 nan 0.000 0.492 7 G N 0.739 109.550 108.800 0.018 0.000 2.601 7 G HA2 0.117 4.077 3.960 0.000 0.000 0.252 7 G HA3 0.117 4.077 3.960 0.000 0.000 0.252 7 G C -0.952 173.965 174.900 0.029 0.000 1.294 7 G CA 0.184 45.299 45.100 0.024 0.000 0.912 7 G HN 0.796 nan 8.290 nan 0.000 0.574 8 R N 0.250 120.774 120.500 0.040 0.000 2.808 8 R HA 0.430 4.770 4.340 0.000 0.000 0.272 8 R C 0.409 176.742 176.300 0.056 0.000 0.995 8 R CA -0.437 55.689 56.100 0.044 0.000 0.917 8 R CB 1.333 31.659 30.300 0.042 0.000 1.217 8 R HN 1.102 nan 8.270 nan 0.000 0.471 9 K N 1.544 121.973 120.400 0.049 0.000 2.606 9 K HA -0.004 4.316 4.320 0.000 0.000 0.279 9 K C -0.656 175.987 176.600 0.073 0.000 0.961 9 K CA 0.598 56.916 56.287 0.051 0.000 1.002 9 K CB 0.192 32.717 32.500 0.042 0.000 0.871 9 K HN 0.428 nan 8.250 nan 0.000 0.508 10 L N 1.817 123.070 121.223 0.051 0.000 2.847 10 L HA 0.164 4.504 4.340 0.000 0.000 0.243 10 L C -1.164 175.706 176.870 0.001 0.000 0.978 10 L CA -0.611 54.250 54.840 0.034 0.000 1.030 10 L CB 1.200 43.275 42.059 0.026 0.000 1.351 10 L HN 0.744 nan 8.230 nan 0.000 0.512 11 N N 3.460 122.154 118.700 -0.011 0.000 2.408 11 N HA 0.771 5.511 4.740 0.000 0.000 0.280 11 N C -0.203 175.282 175.510 -0.042 0.000 1.002 11 N CA 0.014 53.057 53.050 -0.011 0.000 0.907 11 N CB 1.871 40.362 38.487 0.006 0.000 1.161 11 N HN 0.717 nan 8.380 nan 0.000 0.488 12 R N 0.339 120.838 120.500 -0.001 0.000 4.348 12 R HA -0.075 4.265 4.340 0.000 0.000 0.219 12 R C -1.631 174.711 176.300 0.071 0.000 0.802 12 R CA -0.619 55.503 56.100 0.036 0.000 0.647 12 R CB -0.513 29.696 30.300 -0.153 0.000 1.819 12 R HN 0.874 nan 8.270 nan 0.000 0.392 13 H N -0.564 118.529 119.070 0.038 0.000 3.083 13 H HA 0.430 4.986 4.556 0.000 0.000 0.339 13 H C 0.444 175.765 175.328 -0.012 0.000 1.020 13 H CA -0.095 55.960 56.048 0.012 0.000 1.360 13 H CB 1.854 31.632 29.762 0.028 0.000 1.811 13 H HN 0.765 nan 8.280 nan 0.000 0.493 14 S N 3.007 118.735 115.700 0.047 0.000 2.073 14 S HA -0.445 4.025 4.470 0.000 0.000 0.526 14 S C 2.112 176.681 174.600 -0.052 0.000 0.931 14 S CA 3.184 61.384 58.200 0.001 0.000 3.292 14 S CB -2.013 61.226 63.200 0.064 0.000 2.301 14 S HN 1.253 nan 8.310 nan 0.000 0.562 15 S N 2.005 117.741 115.700 0.059 0.000 2.368 15 S HA -0.331 4.139 4.470 0.000 0.000 0.226 15 S C 1.841 176.389 174.600 -0.088 0.000 1.044 15 S CA 2.055 60.269 58.200 0.023 0.000 1.062 15 S CB -1.359 61.921 63.200 0.134 0.000 0.931 15 S HN 0.912 nan 8.310 nan 0.000 0.440 16 H N 1.839 120.655 119.070 -0.424 0.000 2.363 16 H HA 0.172 4.728 4.556 0.000 0.000 0.301 16 H C 2.361 177.446 175.328 -0.405 0.000 1.074 16 H CA 1.918 57.681 56.048 -0.475 0.000 1.354 16 H CB -0.397 28.869 29.762 -0.826 0.000 1.397 16 H HN 0.424 nan 8.280 nan 0.000 0.516 17 R N 0.111 120.290 120.500 -0.535 0.000 2.081 17 R HA -0.069 4.271 4.340 0.000 0.000 0.235 17 R C 2.398 178.235 176.300 -0.772 0.000 1.131 17 R CA 1.232 56.937 56.100 -0.659 0.000 0.960 17 R CB -0.441 29.568 30.300 -0.484 0.000 0.856 17 R HN 0.407 nan 8.270 nan 0.000 0.436 18 L N 0.257 121.190 121.223 -0.483 0.000 2.046 18 L HA -0.079 4.261 4.340 0.000 0.000 0.208 18 L C 2.030 178.718 176.870 -0.302 0.000 1.077 18 L CA 2.341 56.967 54.840 -0.357 0.000 0.747 18 L CB -1.112 40.864 42.059 -0.138 0.000 0.896 18 L HN 0.365 nan 8.230 nan 0.000 0.432 19 A N -0.085 122.593 122.820 -0.236 0.000 1.930 19 A HA -0.210 4.110 4.320 0.000 0.000 0.217 19 A C 2.191 179.656 177.584 -0.198 0.000 1.175 19 A CA 1.452 53.400 52.037 -0.149 0.000 0.627 19 A CB -0.699 18.262 19.000 -0.064 0.000 0.815 19 A HN 0.484 nan 8.150 nan 0.000 0.443 20 L N -0.647 120.372 121.223 -0.338 0.000 1.990 20 L HA -0.223 4.117 4.340 0.000 0.000 0.213 20 L C 2.374 179.160 176.870 -0.140 0.000 1.072 20 L CA 2.096 56.769 54.840 -0.278 0.000 0.755 20 L CB -0.965 40.850 42.059 -0.406 0.000 0.889 20 L HN 0.574 nan 8.230 nan 0.000 0.432 21 Y N -0.543 119.521 120.300 -0.393 0.000 2.097 21 Y HA -0.285 4.265 4.550 0.000 0.000 0.282 21 Y C 2.679 178.208 175.900 -0.620 0.000 1.152 21 Y CA 1.001 58.715 58.100 -0.645 0.000 1.136 21 Y CB -0.349 37.464 38.460 -1.078 0.000 0.975 21 Y HN 0.159 nan 8.280 nan 0.000 0.498 22 R N 0.445 120.773 120.500 -0.286 0.000 2.249 22 R HA -0.158 4.182 4.340 0.000 0.000 0.230 22 R C 1.463 177.769 176.300 0.011 0.000 1.121 22 R CA 1.382 57.461 56.100 -0.035 0.000 0.997 22 R CB -0.380 29.949 30.300 0.048 0.000 0.867 22 R HN 0.600 nan 8.270 nan 0.000 0.465 23 N N -0.249 118.434 118.700 -0.029 0.000 2.432 23 N HA -0.038 4.702 4.740 0.000 0.000 0.174 23 N C 1.357 176.873 175.510 0.011 0.000 1.037 23 N CA 0.154 53.204 53.050 -0.001 0.000 0.892 23 N CB 0.260 38.742 38.487 -0.008 0.000 1.049 23 N HN 0.228 nan 8.380 nan 0.000 0.442 24 Q N 0.623 120.420 119.800 -0.005 0.000 2.369 24 Q HA 0.063 4.403 4.340 0.000 0.000 0.206 24 Q C 1.803 177.827 176.000 0.040 0.000 0.963 24 Q CA 0.471 56.282 55.803 0.013 0.000 0.894 24 Q CB 0.182 28.919 28.738 -0.002 0.000 0.965 24 Q HN 0.338 nan 8.270 nan 0.000 0.475 25 A N 1.833 124.690 122.820 0.062 0.000 1.843 25 A HA -0.135 4.185 4.320 0.000 0.000 0.213 25 A C 1.940 179.584 177.584 0.101 0.000 1.202 25 A CA 0.937 53.067 52.037 0.155 0.000 0.607 25 A CB -0.223 18.983 19.000 0.343 0.000 0.847 25 A HN 0.130 nan 8.150 nan 0.000 0.445 26 K N 0.313 120.759 120.400 0.076 0.000 2.173 26 K HA -0.156 4.164 4.320 0.000 0.000 0.207 26 K C 2.273 178.874 176.600 0.002 0.000 1.046 26 K CA 1.651 57.958 56.287 0.034 0.000 0.929 26 K CB -0.227 32.285 32.500 0.020 0.000 0.720 26 K HN 0.446 nan 8.250 nan 0.000 0.453 27 S N 1.206 116.919 115.700 0.022 0.000 2.336 27 S HA -0.019 4.451 4.470 0.000 0.000 0.216 27 S C 1.705 176.332 174.600 0.044 0.000 1.032 27 S CA 0.319 58.535 58.200 0.026 0.000 0.973 27 S CB -0.212 63.039 63.200 0.084 0.000 0.888 27 S HN 0.224 nan 8.310 nan 0.000 0.455 28 L N 1.210 122.474 121.223 0.069 0.000 2.197 28 L HA -0.158 4.182 4.340 0.000 0.000 0.215 28 L C 1.657 178.571 176.870 0.074 0.000 1.095 28 L CA 1.509 56.397 54.840 0.080 0.000 0.764 28 L CB -0.687 41.421 42.059 0.081 0.000 0.897 28 L HN 0.281 nan 8.230 nan 0.000 0.436 29 L N -1.501 119.753 121.223 0.051 0.000 2.189 29 L HA -0.017 4.323 4.340 0.000 0.000 0.199 29 L C 2.486 179.357 176.870 0.002 0.000 1.074 29 L CA 1.281 56.147 54.840 0.043 0.000 0.783 29 L CB -1.429 40.655 42.059 0.041 0.000 0.955 29 L HN 0.061 nan 8.230 nan 0.000 0.460 30 T N -0.636 113.876 114.554 -0.070 0.000 2.529 30 T HA -0.213 4.137 4.350 0.000 0.000 0.261 30 T C 1.592 176.196 174.700 -0.160 0.000 1.110 30 T CA 1.824 63.805 62.100 -0.199 0.000 1.192 30 T CB -0.364 68.239 68.868 -0.441 0.000 0.864 30 T HN 0.300 nan 8.240 nan 0.000 0.407 31 H N 0.339 119.430 119.070 0.035 0.000 2.547 31 H HA 0.266 4.822 4.556 0.000 0.000 0.266 31 H C 2.090 177.440 175.328 0.036 0.000 0.988 31 H CA 0.599 56.666 56.048 0.032 0.000 1.147 31 H CB -0.527 29.251 29.762 0.027 0.000 1.365 31 H HN 0.656 nan 8.280 nan 0.000 0.589 32 G N 0.945 109.824 108.800 0.131 0.000 2.674 32 G HA2 -0.375 3.585 3.960 0.000 0.000 0.236 32 G HA3 -0.375 3.585 3.960 0.000 0.000 0.236 32 G C 0.547 175.508 174.900 0.102 0.000 1.178 32 G CA 0.828 45.993 45.100 0.108 0.000 0.721 32 G HN 0.406 nan 8.290 nan 0.000 0.515 33 R N -0.508 120.056 120.500 0.107 0.000 2.795 33 R HA 0.837 5.177 4.340 0.000 0.000 0.275 33 R C -0.623 175.725 176.300 0.081 0.000 0.981 33 R CA -0.669 55.479 56.100 0.079 0.000 0.917 33 R CB 1.718 32.051 30.300 0.055 0.000 1.202 33 R HN 0.199 nan 8.270 nan 0.000 0.469 34 I N 0.614 121.221 120.570 0.061 0.000 2.769 34 I HA 0.410 4.580 4.170 0.000 0.000 0.298 34 I C -0.583 175.554 176.117 0.032 0.000 1.128 34 I CA -0.524 60.808 61.300 0.053 0.000 1.031 34 I CB 2.609 40.646 38.000 0.061 0.000 1.235 34 I HN 0.564 nan 8.210 nan 0.000 0.423 35 T N 4.518 119.086 114.554 0.024 0.000 2.797 35 T HA 0.824 5.174 4.350 0.000 0.000 0.279 35 T C 0.067 174.777 174.700 0.016 0.000 0.991 35 T CA -0.389 61.720 62.100 0.015 0.000 0.979 35 T CB 1.747 70.620 68.868 0.008 0.000 0.943 35 T HN 0.815 nan 8.240 nan 0.000 0.444 36 T N -1.259 113.303 114.554 0.013 0.000 2.627 36 T HA 0.582 4.932 4.350 0.000 0.000 0.294 36 T C -0.035 174.670 174.700 0.009 0.000 1.230 36 T CA -0.836 61.271 62.100 0.012 0.000 1.084 36 T CB 0.687 69.562 68.868 0.012 0.000 1.693 36 T HN 0.616 nan 8.240 nan 0.000 0.465 37 T N -0.647 113.912 114.554 0.009 0.000 2.922 37 T HA 0.482 4.832 4.350 0.000 0.000 0.285 37 T C 1.414 176.118 174.700 0.006 0.000 1.005 37 T CA -0.338 61.767 62.100 0.008 0.000 1.061 37 T CB 0.904 69.777 68.868 0.009 0.000 1.007 37 T HN 0.429 nan 8.240 nan 0.000 0.502 38 V N 3.676 123.593 119.914 0.006 0.000 2.332 38 V HA -0.052 4.068 4.120 0.000 0.000 0.248 38 V C -0.649 175.447 176.094 0.002 0.000 1.055 38 V CA 1.816 64.118 62.300 0.004 0.000 1.038 38 V CB -1.391 30.434 31.823 0.004 0.000 0.651 38 V HN 0.784 nan 8.190 nan 0.000 0.450 39 P HA -0.074 nan 4.420 nan 0.000 0.217 39 P C 1.573 178.877 177.300 0.006 0.000 1.154 39 P CA 1.029 64.133 63.100 0.007 0.000 0.841 39 P CB -0.025 31.683 31.700 0.013 0.000 0.790 40 K N -0.344 120.063 120.400 0.012 0.000 2.442 40 K HA -0.051 4.269 4.320 0.000 0.000 0.198 40 K C 1.610 178.205 176.600 -0.009 0.000 1.044 40 K CA 1.138 57.437 56.287 0.020 0.000 0.948 40 K CB -0.257 32.255 32.500 0.021 0.000 0.762 40 K HN 0.018 nan 8.250 nan 0.000 0.472 41 A N 0.209 123.021 122.820 -0.013 0.000 1.993 41 A HA 0.077 4.397 4.320 0.000 0.000 0.207 41 A C 1.431 178.995 177.584 -0.033 0.000 1.224 41 A CA 0.190 52.214 52.037 -0.021 0.000 0.749 41 A CB 0.101 19.098 19.000 -0.005 0.000 0.884 41 A HN 0.113 nan 8.150 nan 0.000 0.467 42 K N -0.258 120.127 120.400 -0.025 0.000 2.515 42 K HA -0.082 4.238 4.320 0.000 0.000 0.196 42 K C 1.335 177.903 176.600 -0.053 0.000 1.038 42 K CA 1.151 57.422 56.287 -0.026 0.000 0.967 42 K CB 0.151 32.643 32.500 -0.013 0.000 0.780 42 K HN 0.420 nan 8.250 nan 0.000 0.483 43 E N 0.408 120.550 120.200 -0.096 0.000 2.228 43 E HA 0.016 4.366 4.350 0.000 0.000 0.197 43 E C 1.588 177.999 176.600 -0.316 0.000 0.909 43 E CA -0.037 56.244 56.400 -0.198 0.000 0.911 43 E CB -0.018 29.553 29.700 -0.215 0.000 0.887 43 E HN -0.017 nan 8.360 nan 0.000 0.481 44 L N 1.657 122.708 121.223 -0.287 0.000 2.051 44 L HA -0.234 4.106 4.340 0.000 0.000 0.214 44 L C 2.168 178.993 176.870 -0.074 0.000 1.076 44 L CA 2.064 56.765 54.840 -0.232 0.000 0.758 44 L CB -0.767 41.228 42.059 -0.105 0.000 0.890 44 L HN 0.177 nan 8.230 nan 0.000 0.433 45 R N -0.238 120.230 120.500 -0.053 0.000 2.223 45 R HA -0.237 4.103 4.340 0.000 0.000 0.229 45 R C 2.159 178.467 176.300 0.014 0.000 1.105 45 R CA 2.643 58.739 56.100 -0.007 0.000 0.880 45 R CB -1.115 29.177 30.300 -0.014 0.000 0.853 45 R HN 0.472 nan 8.270 nan 0.000 0.429 46 G N -0.905 107.893 108.800 -0.003 0.000 2.470 46 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 46 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 46 G C 1.277 176.202 174.900 0.042 0.000 1.121 46 G CA 0.579 45.686 45.100 0.011 0.000 0.766 46 G HN 0.477 nan 8.290 nan 0.000 0.553 47 F N 0.929 120.811 119.950 -0.114 0.000 2.206 47 F HA -0.015 4.512 4.527 0.000 0.000 0.298 47 F C 2.511 178.310 175.800 -0.002 0.000 1.090 47 F CA 1.109 59.067 58.000 -0.070 0.000 1.323 47 F CB 0.052 38.953 39.000 -0.166 0.000 1.028 47 F HN 0.007 nan 8.300 nan 0.000 0.492 48 V N 0.588 120.581 119.914 0.131 0.000 2.283 48 V HA -0.277 3.843 4.120 0.000 0.000 0.243 48 V C 1.977 178.017 176.094 -0.091 0.000 1.039 48 V CA 2.160 64.479 62.300 0.032 0.000 1.016 48 V CB -0.819 31.054 31.823 0.083 0.000 0.650 48 V HN 0.203 nan 8.190 nan 0.000 0.449 49 D N -0.484 119.875 120.400 -0.068 0.000 2.157 49 D HA -0.277 4.363 4.640 0.000 0.000 0.191 49 D C 2.037 178.206 176.300 -0.218 0.000 1.004 49 D CA 2.148 56.050 54.000 -0.164 0.000 0.854 49 D CB -0.444 40.332 40.800 -0.039 0.000 0.936 49 D HN 0.668 nan 8.370 nan 0.000 0.446 50 H N 0.148 119.070 119.070 -0.245 0.000 2.319 50 H HA -0.057 4.499 4.556 0.000 0.000 0.299 50 H C 2.026 177.209 175.328 -0.241 0.000 1.092 50 H CA 1.425 57.318 56.048 -0.258 0.000 1.302 50 H CB -0.522 29.072 29.762 -0.280 0.000 1.373 50 H HN 0.137 nan 8.280 nan 0.000 0.497 51 L N -0.435 120.542 121.223 -0.409 0.000 1.994 51 L HA -0.172 4.168 4.340 0.000 0.000 0.208 51 L C 2.381 179.111 176.870 -0.233 0.000 1.071 51 L CA 0.835 55.460 54.840 -0.358 0.000 0.745 51 L CB -0.478 41.439 42.059 -0.236 0.000 0.892 51 L HN 0.292 nan 8.230 nan 0.000 0.431 52 I N -0.384 120.056 120.570 -0.217 0.000 2.036 52 I HA -0.363 3.807 4.170 0.000 0.000 0.231 52 I C 2.606 178.548 176.117 -0.291 0.000 1.044 52 I CA 1.756 62.922 61.300 -0.223 0.000 1.315 52 I CB -1.683 36.125 38.000 -0.319 0.000 1.051 52 I HN 0.408 nan 8.210 nan 0.000 0.391 53 H N 0.771 119.496 119.070 -0.575 0.000 2.501 53 H HA -0.210 4.346 4.556 0.000 0.000 0.296 53 H C 2.026 177.166 175.328 -0.314 0.000 1.115 53 H CA 1.582 57.326 56.048 -0.507 0.000 1.242 53 H CB -0.045 29.386 29.762 -0.552 0.000 1.363 53 H HN 0.216 nan 8.280 nan 0.000 0.537 54 L N 0.194 121.333 121.223 -0.140 0.000 2.102 54 L HA 0.122 4.462 4.340 0.000 0.000 0.202 54 L C 2.786 179.531 176.870 -0.209 0.000 1.076 54 L CA 1.546 56.297 54.840 -0.149 0.000 0.761 54 L CB -0.913 40.965 42.059 -0.302 0.000 0.921 54 L HN 0.216 nan 8.230 nan 0.000 0.444 55 A N -0.351 122.329 122.820 -0.233 0.000 1.948 55 A HA -0.292 4.028 4.320 0.000 0.000 0.220 55 A C 2.272 179.470 177.584 -0.643 0.000 1.177 55 A CA 2.130 53.875 52.037 -0.486 0.000 0.636 55 A CB -0.561 18.347 19.000 -0.154 0.000 0.815 55 A HN 0.471 nan 8.150 nan 0.000 0.449 56 K N 0.081 120.259 120.400 -0.371 0.000 2.074 56 K HA -0.166 4.154 4.320 0.000 0.000 0.209 56 K C 0.756 177.173 176.600 -0.304 0.000 1.048 56 K CA 1.339 57.444 56.287 -0.305 0.000 0.926 56 K CB -0.211 32.108 32.500 -0.302 0.000 0.713 56 K HN 0.642 nan 8.250 nan 0.000 0.444 57 R N 0.019 120.350 120.500 -0.282 0.000 2.679 57 R HA 0.162 4.502 4.340 0.000 0.000 0.269 57 R C 1.299 177.461 176.300 -0.230 0.000 1.076 57 R CA -0.120 55.866 56.100 -0.191 0.000 1.160 57 R CB 0.247 30.488 30.300 -0.098 0.000 1.054 57 R HN 0.090 nan 8.270 nan 0.000 0.507 58 G N 1.419 110.144 108.800 -0.124 0.000 2.752 58 G HA2 -0.193 3.767 3.960 0.000 0.000 0.209 58 G HA3 -0.193 3.767 3.960 0.000 0.000 0.209 58 G C -0.521 174.386 174.900 0.010 0.000 1.392 58 G CA 0.534 45.588 45.100 -0.076 0.000 0.873 58 G HN 0.961 nan 8.290 nan 0.000 0.586 59 D N -0.616 119.814 120.400 0.049 0.000 2.262 59 D HA -0.226 4.414 4.640 0.000 0.000 0.055 59 D C 0.962 177.358 176.300 0.160 0.000 0.874 59 D CA 0.629 54.690 54.000 0.101 0.000 0.270 59 D CB -0.264 40.606 40.800 0.117 0.000 0.709 59 D HN 0.221 nan 8.370 nan 0.000 0.203 60 L N 0.589 121.896 121.223 0.140 0.000 2.131 60 L HA -0.156 4.184 4.340 0.000 0.000 0.206 60 L C 2.275 179.229 176.870 0.140 0.000 1.087 60 L CA 1.412 56.328 54.840 0.127 0.000 0.767 60 L CB -0.372 41.739 42.059 0.087 0.000 0.917 60 L HN 0.673 nan 8.230 nan 0.000 0.441 61 H N 0.640 119.743 119.070 0.055 0.000 2.251 61 H HA -0.219 4.337 4.556 0.000 0.000 0.294 61 H C 2.100 177.465 175.328 0.062 0.000 1.078 61 H CA 2.340 58.415 56.048 0.044 0.000 1.246 61 H CB -0.207 29.576 29.762 0.034 0.000 1.358 61 H HN 0.382 nan 8.280 nan 0.000 0.488 62 A N 0.900 123.759 122.820 0.065 0.000 2.024 62 A HA -0.205 4.115 4.320 0.000 0.000 0.220 62 A C 2.489 180.166 177.584 0.154 0.000 1.164 62 A CA 1.715 53.768 52.037 0.027 0.000 0.643 62 A CB -0.699 18.348 19.000 0.078 0.000 0.806 62 A HN 0.515 nan 8.150 nan 0.000 0.451 63 R N -0.466 120.166 120.500 0.221 0.000 2.070 63 R HA -0.091 4.249 4.340 0.000 0.000 0.227 63 R C 2.416 178.628 176.300 -0.147 0.000 1.147 63 R CA 1.354 57.447 56.100 -0.013 0.000 0.924 63 R CB -0.359 29.835 30.300 -0.176 0.000 0.827 63 R HN 0.519 nan 8.270 nan 0.000 0.431 64 R N 0.413 120.847 120.500 -0.111 0.000 2.140 64 R HA -0.208 4.132 4.340 0.000 0.000 0.250 64 R C 2.313 178.544 176.300 -0.115 0.000 1.150 64 R CA 1.588 57.626 56.100 -0.104 0.000 0.966 64 R CB -0.623 29.642 30.300 -0.058 0.000 0.869 64 R HN 0.184 nan 8.270 nan 0.000 0.445 65 L N 0.213 121.339 121.223 -0.161 0.000 2.043 65 L HA -0.187 4.153 4.340 0.000 0.000 0.212 65 L C 2.312 179.116 176.870 -0.110 0.000 1.075 65 L CA 1.563 56.302 54.840 -0.169 0.000 0.752 65 L CB -0.612 41.289 42.059 -0.263 0.000 0.891 65 L HN 0.011 nan 8.230 nan 0.000 0.432 66 V N -1.339 118.512 119.914 -0.105 0.000 2.407 66 V HA -0.167 3.953 4.120 0.000 0.000 0.245 66 V C 2.218 178.260 176.094 -0.087 0.000 1.041 66 V CA 0.655 62.898 62.300 -0.095 0.000 1.040 66 V CB -0.489 31.306 31.823 -0.047 0.000 0.671 66 V HN 0.306 nan 8.190 nan 0.000 0.455 67 L N 0.461 121.609 121.223 -0.124 0.000 2.450 67 L HA -0.135 4.205 4.340 0.000 0.000 0.225 67 L C 2.330 179.167 176.870 -0.054 0.000 1.145 67 L CA 1.625 56.398 54.840 -0.111 0.000 0.801 67 L CB -1.051 40.925 42.059 -0.138 0.000 0.924 67 L HN 0.277 nan 8.230 nan 0.000 0.447 68 R N -0.599 119.878 120.500 -0.037 0.000 2.070 68 R HA -0.112 4.228 4.340 0.000 0.000 0.227 68 R C 1.812 178.130 176.300 0.030 0.000 1.147 68 R CA 1.672 57.770 56.100 -0.003 0.000 0.924 68 R CB -0.420 29.883 30.300 0.005 0.000 0.827 68 R HN 0.345 nan 8.270 nan 0.000 0.431 69 D N 1.062 121.498 120.400 0.059 0.000 2.078 69 D HA -0.091 4.549 4.640 0.000 0.000 0.193 69 D C 0.758 177.126 176.300 0.113 0.000 0.990 69 D CA 1.037 55.121 54.000 0.140 0.000 0.827 69 D CB -0.317 40.630 40.800 0.244 0.000 0.975 69 D HN 0.107 nan 8.370 nan 0.000 0.451 70 L N 2.209 123.477 121.223 0.075 0.000 2.415 70 L HA 0.099 4.439 4.340 0.000 0.000 0.269 70 L C 1.522 178.397 176.870 0.008 0.000 1.244 70 L CA -0.305 54.564 54.840 0.048 0.000 1.113 70 L CB 0.248 42.319 42.059 0.020 0.000 1.352 70 L HN -0.070 nan 8.230 nan 0.000 0.433 71 Q N 1.404 121.215 119.800 0.018 0.000 2.152 71 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 71 Q C 0.603 176.591 176.000 -0.018 0.000 0.985 71 Q CA 1.385 57.188 55.803 0.000 0.000 0.863 71 Q CB -0.015 28.728 28.738 0.009 0.000 0.904 71 Q HN 0.624 nan 8.270 nan 0.000 0.422 72 D N -0.998 119.391 120.400 -0.019 0.000 2.371 72 D HA -0.008 4.632 4.640 0.000 0.000 0.256 72 D C 0.755 177.025 176.300 -0.050 0.000 1.193 72 D CA 0.040 54.022 54.000 -0.029 0.000 0.881 72 D CB 1.154 41.939 40.800 -0.025 0.000 1.143 72 D HN -0.011 nan 8.370 nan 0.000 0.473 73 V N 4.589 124.470 119.914 -0.054 0.000 2.307 73 V HA -0.191 3.929 4.120 0.000 0.000 0.245 73 V C 2.335 178.387 176.094 -0.070 0.000 1.045 73 V CA 1.441 63.696 62.300 -0.076 0.000 1.024 73 V CB -0.472 31.311 31.823 -0.065 0.000 0.651 73 V HN 0.538 nan 8.190 nan 0.000 0.449 74 K N 0.031 120.403 120.400 -0.047 0.000 2.074 74 K HA -0.182 4.138 4.320 0.000 0.000 0.209 74 K C 2.006 178.585 176.600 -0.036 0.000 1.048 74 K CA 1.424 57.690 56.287 -0.036 0.000 0.926 74 K CB -0.604 31.881 32.500 -0.025 0.000 0.713 74 K HN 0.265 nan 8.250 nan 0.000 0.444 75 L N 0.334 121.535 121.223 -0.038 0.000 2.141 75 L HA -0.099 4.241 4.340 0.000 0.000 0.209 75 L C 1.803 178.652 176.870 -0.035 0.000 1.094 75 L CA 1.464 56.286 54.840 -0.030 0.000 0.763 75 L CB -0.601 41.442 42.059 -0.028 0.000 0.908 75 L HN 0.035 nan 8.230 nan 0.000 0.437 76 V N 0.416 120.283 119.914 -0.079 0.000 2.295 76 V HA -0.268 3.852 4.120 0.000 0.000 0.246 76 V C 2.746 178.762 176.094 -0.131 0.000 1.049 76 V CA 1.600 63.807 62.300 -0.155 0.000 1.024 76 V CB -0.572 31.087 31.823 -0.272 0.000 0.648 76 V HN 0.446 nan 8.190 nan 0.000 0.447 77 R N 0.290 120.736 120.500 -0.090 0.000 2.113 77 R HA -0.253 4.087 4.340 0.000 0.000 0.231 77 R C 2.446 178.775 176.300 0.048 0.000 1.129 77 R CA 2.121 58.209 56.100 -0.020 0.000 0.915 77 R CB -0.623 29.668 30.300 -0.015 0.000 0.837 77 R HN 0.420 nan 8.270 nan 0.000 0.430 78 K N 1.025 121.441 120.400 0.027 0.000 2.127 78 K HA -0.232 4.088 4.320 0.000 0.000 0.212 78 K C 2.100 178.745 176.600 0.076 0.000 1.050 78 K CA 1.647 57.958 56.287 0.041 0.000 0.929 78 K CB -0.251 32.261 32.500 0.020 0.000 0.715 78 K HN 0.211 nan 8.250 nan 0.000 0.457 79 L N -0.238 121.044 121.223 0.099 0.000 1.961 79 L HA -0.166 4.174 4.340 0.000 0.000 0.209 79 L C 2.129 179.142 176.870 0.238 0.000 1.075 79 L CA 1.511 56.446 54.840 0.159 0.000 0.749 79 L CB -0.482 41.682 42.059 0.175 0.000 0.890 79 L HN 0.157 nan 8.230 nan 0.000 0.433 80 F N 1.491 121.437 119.950 -0.006 0.000 2.043 80 F HA -0.290 4.237 4.527 0.000 0.000 0.297 80 F C 1.640 177.438 175.800 -0.003 0.000 1.118 80 F CA 1.680 59.674 58.000 -0.010 0.000 1.202 80 F CB -0.738 38.252 39.000 -0.017 0.000 0.965 80 F HN 0.412 nan 8.300 nan 0.000 0.482 81 D N -0.846 119.665 120.400 0.185 0.000 2.767 81 D HA 0.192 4.832 4.640 0.000 0.000 0.241 81 D C 0.487 176.819 176.300 0.053 0.000 1.187 81 D CA 0.283 54.334 54.000 0.085 0.000 0.999 81 D CB 1.022 41.870 40.800 0.081 0.000 1.042 81 D HN 0.611 nan 8.370 nan 0.000 0.510 82 E N -0.164 120.059 120.200 0.039 0.000 2.132 82 E HA -0.167 4.183 4.350 0.000 0.000 0.283 82 E C 0.952 177.561 176.600 0.016 0.000 1.061 82 E CA -0.365 56.047 56.400 0.019 0.000 2.129 82 E CB -0.833 28.886 29.700 0.030 0.000 2.736 82 E HN 0.013 nan 8.360 nan 0.000 1.135 83 I N 2.323 122.929 120.570 0.059 0.000 2.300 83 I HA -0.268 3.902 4.170 0.000 0.000 0.252 83 I C 2.396 178.605 176.117 0.154 0.000 1.119 83 I CA 2.083 63.445 61.300 0.104 0.000 1.384 83 I CB -1.603 36.479 38.000 0.138 0.000 1.062 83 I HN 0.408 nan 8.210 nan 0.000 0.426 84 A N 1.625 124.515 122.820 0.117 0.000 1.832 84 A HA -0.010 4.310 4.320 0.000 0.000 0.214 84 A C 0.170 177.788 177.584 0.056 0.000 1.242 84 A CA 0.872 52.995 52.037 0.144 0.000 0.603 84 A CB -1.947 17.054 19.000 0.001 0.000 0.902 84 A HN 0.234 nan 8.150 nan 0.000 0.455 85 P HA -0.232 nan 4.420 nan 0.000 0.221 85 P C 0.969 178.190 177.300 -0.131 0.000 1.153 85 P CA 1.555 64.619 63.100 -0.060 0.000 0.858 85 P CB -0.244 31.423 31.700 -0.055 0.000 0.783 86 R N -2.493 117.844 120.500 -0.272 0.000 2.377 86 R HA -0.115 4.225 4.340 0.000 0.000 0.207 86 R C 0.892 176.789 176.300 -0.672 0.000 1.075 86 R CA 0.983 56.790 56.100 -0.490 0.000 1.035 86 R CB -0.458 29.446 30.300 -0.661 0.000 0.857 86 R HN 0.408 nan 8.270 nan 0.000 0.475 87 Y N -1.040 119.272 120.300 0.021 0.000 2.453 87 Y HA 0.204 4.754 4.550 0.000 0.000 0.247 87 Y C 1.879 177.787 175.900 0.013 0.000 1.124 87 Y CA -0.974 57.149 58.100 0.039 0.000 1.243 87 Y CB -0.064 38.489 38.460 0.155 0.000 1.213 87 Y HN -0.118 nan 8.280 nan 0.000 0.523 88 R N 1.163 121.707 120.500 0.073 0.000 2.290 88 R HA -0.269 4.071 4.340 0.000 0.000 0.232 88 R C 0.160 176.483 176.300 0.039 0.000 1.110 88 R CA 2.618 58.736 56.100 0.031 0.000 0.871 88 R CB -0.470 29.826 30.300 -0.007 0.000 0.964 88 R HN 0.215 nan 8.270 nan 0.000 0.410 89 D N 0.222 120.639 120.400 0.028 0.000 2.676 89 D HA 0.021 4.661 4.640 0.000 0.000 0.239 89 D C -0.213 176.101 176.300 0.023 0.000 1.213 89 D CA 0.297 54.309 54.000 0.020 0.000 0.835 89 D CB -0.100 40.703 40.800 0.005 0.000 1.009 89 D HN 0.202 nan 8.370 nan 0.000 0.479 90 R N 1.382 121.911 120.500 0.048 0.000 2.439 90 R HA 0.141 4.481 4.340 0.000 0.000 0.310 90 R C -0.743 175.548 176.300 -0.015 0.000 0.955 90 R CA -0.515 55.573 56.100 -0.021 0.000 0.853 90 R CB 1.254 31.523 30.300 -0.052 0.000 1.171 90 R HN -0.115 nan 8.270 nan 0.000 0.449 91 Q N 3.468 123.254 119.800 -0.024 0.000 2.425 91 Q HA 0.346 4.686 4.340 0.000 0.000 0.254 91 Q C -0.830 175.191 176.000 0.035 0.000 1.032 91 Q CA 0.113 55.969 55.803 0.088 0.000 0.798 91 Q CB 1.527 30.312 28.738 0.078 0.000 1.210 91 Q HN 0.987 nan 8.270 nan 0.000 0.491 92 G N 1.930 110.815 108.800 0.142 0.000 2.719 92 G HA2 0.168 4.128 3.960 0.000 0.000 0.686 92 G HA3 0.168 4.128 3.960 0.000 0.000 0.686 92 G C 0.058 174.755 174.900 -0.338 0.000 1.201 92 G CA -0.125 45.037 45.100 0.104 0.000 0.768 92 G HN 1.170 nan 8.290 nan 0.000 0.629 93 G N 0.031 108.781 108.800 -0.084 0.000 2.905 93 G HA2 0.135 4.095 3.960 0.000 0.000 0.209 93 G HA3 0.135 4.095 3.960 0.000 0.000 0.209 93 G C 0.015 174.579 174.900 -0.560 0.000 0.658 93 G CA 0.877 45.877 45.100 -0.167 0.000 0.826 93 G HN 1.992 nan 8.290 nan 0.000 0.359 94 Y N 0.350 120.549 120.300 -0.169 0.000 2.666 94 Y HA 0.439 4.989 4.550 0.000 0.000 0.260 94 Y C 1.398 177.174 175.900 -0.208 0.000 1.089 94 Y CA 0.010 57.887 58.100 -0.372 0.000 1.246 94 Y CB 0.759 38.830 38.460 -0.649 0.000 1.353 94 Y HN 0.628 nan 8.280 nan 0.000 0.558 95 T N 1.671 116.251 114.554 0.045 0.000 2.881 95 T HA 0.567 4.917 4.350 0.000 0.000 0.290 95 T C -1.250 173.468 174.700 0.030 0.000 1.000 95 T CA -0.693 61.435 62.100 0.047 0.000 0.978 95 T CB 1.493 70.394 68.868 0.054 0.000 0.997 95 T HN 0.191 nan 8.240 nan 0.000 0.443 96 R N 3.250 123.770 120.500 0.033 0.000 2.599 96 R HA 0.787 5.127 4.340 0.000 0.000 0.295 96 R C -1.778 174.535 176.300 0.022 0.000 0.963 96 R CA -0.563 55.550 56.100 0.023 0.000 0.883 96 R CB 1.357 31.671 30.300 0.023 0.000 1.171 96 R HN 0.428 nan 8.270 nan 0.000 0.450 97 V N 6.001 125.923 119.914 0.014 0.000 2.448 97 V HA 0.444 4.564 4.120 0.000 0.000 0.295 97 V C -0.416 175.684 176.094 0.010 0.000 1.025 97 V CA -0.744 61.564 62.300 0.012 0.000 0.859 97 V CB 1.641 33.468 31.823 0.007 0.000 0.988 97 V HN 0.647 nan 8.190 nan 0.000 0.431 98 L N 4.819 126.049 121.223 0.011 0.000 2.349 98 L HA 0.538 4.878 4.340 0.000 0.000 0.278 98 L C -0.041 176.833 176.870 0.008 0.000 0.996 98 L CA -0.692 54.154 54.840 0.009 0.000 0.825 98 L CB 1.950 44.015 42.059 0.011 0.000 1.243 98 L HN 0.540 nan 8.230 nan 0.000 0.412 99 K N 3.055 123.458 120.400 0.006 0.000 2.322 99 K HA 0.302 4.622 4.320 0.000 0.000 0.283 99 K C -0.139 176.464 176.600 0.005 0.000 1.042 99 K CA -0.615 55.676 56.287 0.005 0.000 0.958 99 K CB 1.101 33.603 32.500 0.004 0.000 0.984 99 K HN 0.305 nan 8.250 nan 0.000 0.473 100 L N 1.656 122.882 121.223 0.005 0.000 2.475 100 L HA 0.298 4.638 4.340 0.000 0.000 0.212 100 L C 0.236 177.108 176.870 0.004 0.000 1.204 100 L CA 0.240 55.083 54.840 0.005 0.000 0.843 100 L CB 0.468 42.529 42.059 0.004 0.000 1.360 100 L HN 0.766 nan 8.230 nan 0.000 0.527 101 A N 0.785 123.607 122.820 0.003 0.000 2.332 101 A HA 0.586 4.906 4.320 0.000 0.000 0.300 101 A C -0.498 177.087 177.584 0.002 0.000 1.153 101 A CA -0.286 51.752 52.037 0.003 0.000 0.764 101 A CB 0.852 19.854 19.000 0.002 0.000 1.174 101 A HN 0.724 nan 8.150 nan 0.000 0.467 102 E N 1.151 121.352 120.200 0.002 0.000 7.484 102 E HA -0.096 4.254 4.350 0.000 0.000 0.215 102 E C 0.001 176.603 176.600 0.002 0.000 0.881 102 E CA 0.212 56.613 56.400 0.002 0.000 1.649 102 E CB -0.302 29.398 29.700 0.002 0.000 0.898 102 E HN 1.010 nan 8.360 nan 0.000 0.264 103 R N 3.016 123.517 120.500 0.003 0.000 2.652 103 R HA 0.442 4.782 4.340 0.000 0.000 0.271 103 R C 0.284 176.585 176.300 0.003 0.000 1.129 103 R CA -0.747 55.355 56.100 0.003 0.000 1.200 103 R CB 0.426 30.728 30.300 0.003 0.000 1.146 103 R HN 0.365 nan 8.270 nan 0.000 0.581 104 R N 0.620 121.122 120.500 0.003 0.000 2.296 104 R HA 0.054 4.394 4.340 0.000 0.000 0.323 104 R C -0.333 175.969 176.300 0.003 0.000 1.067 104 R CA -0.073 56.029 56.100 0.003 0.000 0.946 104 R CB 0.527 30.830 30.300 0.004 0.000 0.991 104 R HN 0.487 nan 8.270 nan 0.000 0.448 105 R N 3.412 123.914 120.500 0.002 0.000 2.609 105 R HA 0.174 4.514 4.340 0.000 0.000 0.271 105 R C 0.520 176.822 176.300 0.003 0.000 1.403 105 R CA 0.431 56.532 56.100 0.002 0.000 1.138 105 R CB 0.656 30.957 30.300 0.002 0.000 1.142 105 R HN 0.954 nan 8.270 nan 0.000 0.559 106 G N 1.570 110.372 108.800 0.003 0.000 4.616 106 G HA2 -0.121 3.839 3.960 0.000 0.000 0.214 106 G HA3 -0.121 3.839 3.960 0.000 0.000 0.214 106 G C 0.044 174.947 174.900 0.004 0.000 0.653 106 G CA 0.153 45.255 45.100 0.004 0.000 0.816 106 G HN 0.610 nan 8.290 nan 0.000 0.601 107 D N -2.190 118.213 120.400 0.004 0.000 2.649 107 D HA 0.128 4.768 4.640 0.000 0.000 0.507 107 D C 1.492 177.794 176.300 0.005 0.000 1.091 107 D CA 1.077 55.080 54.000 0.005 0.000 1.076 107 D CB -1.062 39.741 40.800 0.006 0.000 1.647 107 D HN 1.382 nan 8.370 nan 0.000 0.356 108 G N 0.793 109.595 108.800 0.004 0.000 2.180 108 G HA2 -0.095 3.865 3.960 0.000 0.000 0.263 108 G HA3 -0.095 3.865 3.960 0.000 0.000 0.263 108 G C 0.694 175.597 174.900 0.004 0.000 0.989 108 G CA 0.616 45.718 45.100 0.004 0.000 0.692 108 G HN 1.277 nan 8.290 nan 0.000 0.526 109 A N 1.296 124.119 122.820 0.005 0.000 2.537 109 A HA 0.516 4.836 4.320 0.000 0.000 0.260 109 A C -1.014 176.573 177.584 0.005 0.000 1.082 109 A CA -0.199 51.842 52.037 0.006 0.000 0.765 109 A CB 0.201 19.205 19.000 0.007 0.000 1.019 109 A HN 0.333 nan 8.150 nan 0.000 0.507 110 P HA 0.123 nan 4.420 nan 0.000 0.274 110 P C -0.327 176.976 177.300 0.005 0.000 1.291 110 P CA -0.124 62.979 63.100 0.005 0.000 0.815 110 P CB 0.535 32.238 31.700 0.004 0.000 0.897 111 L N 3.142 124.368 121.223 0.005 0.000 2.472 111 L HA 0.530 4.870 4.340 0.000 0.000 0.260 111 L C 1.092 177.965 176.870 0.006 0.000 1.209 111 L CA -0.049 54.795 54.840 0.006 0.000 0.817 111 L CB -0.252 41.810 42.059 0.005 0.000 1.106 111 L HN 0.438 nan 8.230 nan 0.000 0.479 112 A N 1.231 124.055 122.820 0.007 0.000 2.524 112 A HA 0.790 5.110 4.320 0.000 0.000 0.286 112 A C -1.556 176.034 177.584 0.010 0.000 1.203 112 A CA -0.462 51.579 52.037 0.007 0.000 0.736 112 A CB 1.628 20.632 19.000 0.006 0.000 1.322 112 A HN 0.453 nan 8.150 nan 0.000 0.424 113 L N 0.561 121.790 121.223 0.011 0.000 2.349 113 L HA 0.656 4.996 4.340 0.000 0.000 0.278 113 L C -1.187 175.694 176.870 0.019 0.000 0.996 113 L CA -0.306 54.543 54.840 0.015 0.000 0.825 113 L CB 1.730 43.798 42.059 0.015 0.000 1.243 113 L HN 0.426 nan 8.230 nan 0.000 0.412 114 V N 4.957 124.887 119.914 0.025 0.000 2.409 114 V HA 0.639 4.759 4.120 0.000 0.000 0.291 114 V C -0.399 175.721 176.094 0.044 0.000 1.020 114 V CA -0.518 61.801 62.300 0.031 0.000 0.848 114 V CB 1.569 33.409 31.823 0.029 0.000 0.990 114 V HN 0.853 nan 8.190 nan 0.000 0.430 115 E N 4.812 125.041 120.200 0.049 0.000 2.446 115 E HA 0.660 5.010 4.350 0.000 0.000 0.276 115 E C -1.505 175.143 176.600 0.081 0.000 0.969 115 E CA -1.156 55.282 56.400 0.063 0.000 0.800 115 E CB 2.269 32.003 29.700 0.056 0.000 1.341 115 E HN 0.408 nan 8.360 nan 0.000 0.460 116 L N 2.311 123.598 121.223 0.107 0.000 2.282 116 L HA 0.250 4.590 4.340 0.000 0.000 0.287 116 L C -0.217 176.767 176.870 0.190 0.000 1.075 116 L CA -1.002 53.937 54.840 0.164 0.000 0.839 116 L CB 0.961 43.141 42.059 0.201 0.000 1.219 116 L HN 0.421 nan 8.230 nan 0.000 0.434 117 V N 3.140 123.158 119.914 0.174 0.000 2.975 117 V HA -0.073 4.047 4.120 0.000 0.000 0.300 117 V C 0.335 176.571 176.094 0.236 0.000 1.186 117 V CA 0.848 63.245 62.300 0.162 0.000 1.311 117 V CB 0.534 32.421 31.823 0.106 0.000 0.917 117 V HN 0.920 nan 8.190 nan 0.000 0.512 118 E N 0.000 120.275 120.200 0.125 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.438 56.400 0.063 0.000 0.976 118 E CB 0.000 29.715 29.700 0.024 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440