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 3kiw_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 0.000 176.377 176.300 0.128 0.000 0.893 2 R CA 0.000 56.163 56.100 0.105 0.000 0.921 2 R CB 0.000 30.333 30.300 0.055 0.000 0.687 3 H N 2.871 121.939 119.070 -0.004 0.000 3.193 3 H HA 0.166 4.722 4.556 0.000 0.000 0.306 3 H C 0.555 175.880 175.328 -0.005 0.000 0.960 3 H CA 1.122 57.167 56.048 -0.005 0.000 1.375 3 H CB 0.217 29.975 29.762 -0.005 0.000 1.321 3 H HN 0.606 nan 8.280 nan 0.000 0.578 4 L N 2.614 123.888 121.223 0.084 0.000 1.598 4 L HA -0.169 4.171 4.340 0.000 0.000 0.488 4 L C -0.832 176.053 176.870 0.025 0.000 1.002 4 L CA -0.057 54.811 54.840 0.046 0.000 1.191 4 L CB -0.140 41.947 42.059 0.047 0.000 1.600 4 L HN 0.884 nan 8.230 nan 0.000 0.867 5 K N 1.703 122.110 120.400 0.012 0.000 2.524 5 K HA 0.322 4.642 4.320 0.000 0.000 0.181 5 K C -0.444 176.157 176.600 0.002 0.000 1.665 5 K CA 0.629 56.919 56.287 0.005 0.000 1.037 5 K CB 0.629 33.129 32.500 -0.000 0.000 1.476 5 K HN 1.051 nan 8.250 nan 0.000 0.583 6 S N -0.790 114.912 115.700 0.003 0.000 2.563 6 S HA 0.726 5.196 4.470 0.000 0.000 0.279 6 S C 0.008 174.611 174.600 0.005 0.000 1.155 6 S CA -0.270 57.930 58.200 0.001 0.000 0.928 6 S CB 2.033 65.232 63.200 -0.003 0.000 1.107 6 S HN 0.107 nan 8.310 nan 0.000 0.462 7 G N 1.000 109.802 108.800 0.004 0.000 2.736 7 G HA2 0.824 4.784 3.960 0.000 0.000 0.229 7 G HA3 0.824 4.784 3.960 0.000 0.000 0.229 7 G C -0.872 174.032 174.900 0.007 0.000 1.380 7 G CA -1.062 44.042 45.100 0.007 0.000 1.040 7 G HN 0.904 nan 8.290 nan 0.000 0.568 8 R N -0.651 119.855 120.500 0.010 0.000 2.483 8 R HA -0.014 4.326 4.340 0.000 0.000 0.252 8 R C -0.274 176.040 176.300 0.024 0.000 0.715 8 R CA -0.464 55.646 56.100 0.016 0.000 0.811 8 R CB -1.538 28.773 30.300 0.018 0.000 1.539 8 R HN 1.047 nan 8.270 nan 0.000 0.344 9 K N 2.809 123.222 120.400 0.023 0.000 2.469 9 K HA 0.433 4.753 4.320 0.000 0.000 0.274 9 K C -0.514 176.109 176.600 0.038 0.000 0.983 9 K CA 0.163 56.464 56.287 0.022 0.000 0.974 9 K CB 0.748 33.257 32.500 0.015 0.000 0.913 9 K HN 0.401 nan 8.250 nan 0.000 0.493 10 L N 2.581 123.810 121.223 0.010 0.000 2.737 10 L HA 0.221 4.561 4.340 0.000 0.000 0.261 10 L C -1.279 175.554 176.870 -0.061 0.000 0.949 10 L CA -0.845 53.984 54.840 -0.019 0.000 0.952 10 L CB 1.668 43.706 42.059 -0.035 0.000 1.337 10 L HN 0.741 nan 8.230 nan 0.000 0.430 11 N N 4.371 123.017 118.700 -0.089 0.000 2.564 11 N HA 0.708 5.448 4.740 0.000 0.000 0.248 11 N C -0.748 174.635 175.510 -0.212 0.000 0.986 11 N CA -0.162 52.818 53.050 -0.116 0.000 0.921 11 N CB 1.319 39.755 38.487 -0.086 0.000 1.136 11 N HN 0.769 nan 8.380 nan 0.000 0.509 12 R N 0.210 120.570 120.500 -0.233 0.000 3.584 12 R HA -0.023 4.317 4.340 0.000 0.000 0.258 12 R C -1.380 174.778 176.300 -0.236 0.000 0.869 12 R CA -0.811 55.063 56.100 -0.375 0.000 0.773 12 R CB -0.049 29.800 30.300 -0.752 0.000 1.456 12 R HN 0.739 nan 8.270 nan 0.000 0.495 13 H N -0.548 118.451 119.070 -0.118 0.000 2.496 13 H HA 0.475 5.031 4.556 0.000 0.000 0.342 13 H C 1.047 176.335 175.328 -0.067 0.000 1.170 13 H CA -0.198 55.813 56.048 -0.062 0.000 1.274 13 H CB 1.335 31.087 29.762 -0.017 0.000 1.538 13 H HN 0.676 nan 8.280 nan 0.000 0.542 14 S N 1.353 117.126 115.700 0.123 0.000 2.432 14 S HA -0.391 4.079 4.470 0.000 0.000 0.266 14 S C 2.297 176.917 174.600 0.033 0.000 1.076 14 S CA 2.450 60.674 58.200 0.039 0.000 1.320 14 S CB -1.454 61.778 63.200 0.053 0.000 1.222 14 S HN 0.858 nan 8.310 nan 0.000 0.439 15 S N 1.477 117.294 115.700 0.195 0.000 2.412 15 S HA -0.426 4.044 4.470 0.000 0.000 0.246 15 S C 1.892 176.505 174.600 0.022 0.000 1.073 15 S CA 2.447 60.735 58.200 0.146 0.000 1.186 15 S CB -1.433 61.937 63.200 0.283 0.000 1.084 15 S HN 0.823 nan 8.310 nan 0.000 0.434 16 H N 0.759 119.654 119.070 -0.290 0.000 2.290 16 H HA -0.099 4.457 4.556 0.000 0.000 0.298 16 H C 2.631 177.730 175.328 -0.383 0.000 1.087 16 H CA 1.736 57.526 56.048 -0.430 0.000 1.291 16 H CB -0.227 29.032 29.762 -0.837 0.000 1.369 16 H HN 0.442 nan 8.280 nan 0.000 0.492 17 R N 0.487 120.789 120.500 -0.331 0.000 2.117 17 R HA -0.165 4.175 4.340 0.000 0.000 0.243 17 R C 2.500 178.370 176.300 -0.716 0.000 1.143 17 R CA 1.658 57.451 56.100 -0.512 0.000 0.968 17 R CB -0.298 29.707 30.300 -0.492 0.000 0.863 17 R HN 0.488 nan 8.270 nan 0.000 0.444 18 L N 0.111 121.048 121.223 -0.477 0.000 2.023 18 L HA -0.006 4.334 4.340 0.000 0.000 0.205 18 L C 2.438 179.147 176.870 -0.268 0.000 1.073 18 L CA 1.718 56.294 54.840 -0.440 0.000 0.745 18 L CB -0.457 41.478 42.059 -0.207 0.000 0.900 18 L HN 0.233 nan 8.230 nan 0.000 0.435 19 A N 0.017 122.755 122.820 -0.136 0.000 1.948 19 A HA -0.274 4.046 4.320 0.000 0.000 0.220 19 A C 2.191 179.760 177.584 -0.026 0.000 1.177 19 A CA 2.110 54.118 52.037 -0.048 0.000 0.636 19 A CB -1.070 17.905 19.000 -0.042 0.000 0.815 19 A HN 0.553 nan 8.150 nan 0.000 0.449 20 L N -0.741 120.446 121.223 -0.061 0.000 1.956 20 L HA -0.224 4.116 4.340 0.000 0.000 0.216 20 L C 2.348 179.273 176.870 0.093 0.000 1.073 20 L CA 2.278 57.121 54.840 0.005 0.000 0.762 20 L CB -1.255 40.758 42.059 -0.076 0.000 0.889 20 L HN 0.568 nan 8.230 nan 0.000 0.433 21 Y N -0.248 119.966 120.300 -0.143 0.000 2.030 21 Y HA -0.399 4.151 4.550 0.000 0.000 0.272 21 Y C 2.773 178.689 175.900 0.026 0.000 1.185 21 Y CA 1.456 59.423 58.100 -0.221 0.000 1.120 21 Y CB -0.469 37.510 38.460 -0.802 0.000 0.955 21 Y HN 0.267 nan 8.280 nan 0.000 0.495 22 R N 0.387 121.025 120.500 0.230 0.000 2.103 22 R HA -0.217 4.123 4.340 0.000 0.000 0.234 22 R C 1.825 178.253 176.300 0.214 0.000 1.132 22 R CA 2.008 58.304 56.100 0.327 0.000 0.925 22 R CB -0.815 29.617 30.300 0.221 0.000 0.842 22 R HN 0.514 nan 8.270 nan 0.000 0.430 23 N N 0.097 118.880 118.700 0.139 0.000 2.405 23 N HA -0.220 4.520 4.740 0.000 0.000 0.189 23 N C 1.763 177.346 175.510 0.122 0.000 1.021 23 N CA 1.010 54.125 53.050 0.107 0.000 0.891 23 N CB 0.043 38.576 38.487 0.075 0.000 0.955 23 N HN 0.408 nan 8.380 nan 0.000 0.443 24 Q N 0.131 120.024 119.800 0.155 0.000 2.263 24 Q HA 0.127 4.467 4.340 0.000 0.000 0.196 24 Q C 2.375 178.467 176.000 0.154 0.000 0.965 24 Q CA 0.588 56.478 55.803 0.146 0.000 0.851 24 Q CB -0.145 28.682 28.738 0.147 0.000 0.948 24 Q HN 0.302 nan 8.270 nan 0.000 0.516 25 A N 2.256 125.205 122.820 0.216 0.000 1.940 25 A HA -0.297 4.023 4.320 0.000 0.000 0.221 25 A C 2.013 179.656 177.584 0.098 0.000 1.190 25 A CA 2.041 54.181 52.037 0.172 0.000 0.647 25 A CB -0.497 18.648 19.000 0.241 0.000 0.821 25 A HN 0.224 nan 8.150 nan 0.000 0.457 26 K N -0.404 120.063 120.400 0.111 0.000 2.026 26 K HA -0.104 4.216 4.320 0.000 0.000 0.208 26 K C 2.445 179.074 176.600 0.049 0.000 1.048 26 K CA 1.609 57.936 56.287 0.067 0.000 0.929 26 K CB -0.261 32.284 32.500 0.074 0.000 0.713 26 K HN 0.489 nan 8.250 nan 0.000 0.439 27 S N 1.659 117.412 115.700 0.089 0.000 2.356 27 S HA -0.122 4.348 4.470 0.000 0.000 0.223 27 S C 1.769 176.447 174.600 0.130 0.000 1.032 27 S CA 0.895 59.175 58.200 0.134 0.000 1.005 27 S CB -0.318 62.990 63.200 0.181 0.000 0.867 27 S HN 0.247 nan 8.310 nan 0.000 0.449 28 L N 1.233 122.521 121.223 0.108 0.000 2.012 28 L HA -0.040 4.300 4.340 0.000 0.000 0.210 28 L C 1.464 178.364 176.870 0.049 0.000 1.073 28 L CA 1.766 56.659 54.840 0.087 0.000 0.748 28 L CB -0.908 41.191 42.059 0.067 0.000 0.891 28 L HN 0.284 nan 8.230 nan 0.000 0.431 29 L N -0.002 121.233 121.223 0.020 0.000 2.762 29 L HA -0.019 4.321 4.340 0.000 0.000 0.250 29 L C 1.552 178.399 176.870 -0.039 0.000 1.160 29 L CA 0.894 55.730 54.840 -0.007 0.000 0.951 29 L CB -0.765 41.283 42.059 -0.020 0.000 1.148 29 L HN 0.265 nan 8.230 nan 0.000 0.424 30 T N -3.492 111.015 114.554 -0.079 0.000 3.177 30 T HA 0.134 4.484 4.350 0.000 0.000 0.262 30 T C 1.363 175.901 174.700 -0.271 0.000 0.959 30 T CA -0.008 61.959 62.100 -0.221 0.000 0.996 30 T CB 0.152 68.789 68.868 -0.385 0.000 1.185 30 T HN 0.232 nan 8.240 nan 0.000 0.486 31 H N 0.397 119.482 119.070 0.026 0.000 2.622 31 H HA 0.357 4.913 4.556 0.000 0.000 0.269 31 H C 2.086 177.430 175.328 0.026 0.000 0.977 31 H CA 0.788 56.851 56.048 0.024 0.000 1.179 31 H CB 0.504 30.280 29.762 0.024 0.000 1.458 31 H HN 0.558 nan 8.280 nan 0.000 0.531 32 G N 1.478 110.345 108.800 0.112 0.000 2.779 32 G HA2 -0.356 3.604 3.960 0.000 0.000 0.230 32 G HA3 -0.356 3.604 3.960 0.000 0.000 0.230 32 G C 0.386 175.337 174.900 0.085 0.000 1.243 32 G CA 0.545 45.697 45.100 0.087 0.000 0.769 32 G HN 0.351 nan 8.290 nan 0.000 0.516 33 R N 0.160 120.718 120.500 0.097 0.000 2.476 33 R HA 0.753 5.093 4.340 0.000 0.000 0.305 33 R C -0.362 175.977 176.300 0.065 0.000 0.965 33 R CA -0.509 55.632 56.100 0.068 0.000 0.867 33 R CB 1.493 31.822 30.300 0.049 0.000 1.176 33 R HN 0.244 nan 8.270 nan 0.000 0.447 34 I N 1.489 122.091 120.570 0.053 0.000 2.693 34 I HA 0.497 4.667 4.170 0.000 0.000 0.303 34 I C -0.162 175.968 176.117 0.022 0.000 1.025 34 I CA -0.656 60.669 61.300 0.042 0.000 1.086 34 I CB 2.388 40.426 38.000 0.063 0.000 1.268 34 I HN 0.521 nan 8.210 nan 0.000 0.440 35 T N 3.193 117.753 114.554 0.010 0.000 2.864 35 T HA 0.583 4.933 4.350 0.000 0.000 0.299 35 T C 0.152 174.857 174.700 0.009 0.000 1.011 35 T CA -0.597 61.507 62.100 0.006 0.000 0.975 35 T CB 1.395 70.261 68.868 -0.003 0.000 0.962 35 T HN 0.830 nan 8.240 nan 0.000 0.448 36 T N -0.962 113.599 114.554 0.013 0.000 2.645 36 T HA 0.720 5.070 4.350 0.000 0.000 0.273 36 T C 0.296 175.002 174.700 0.010 0.000 0.960 36 T CA -0.724 61.385 62.100 0.015 0.000 1.051 36 T CB 1.030 69.912 68.868 0.024 0.000 1.366 36 T HN 0.524 nan 8.240 nan 0.000 0.536 37 T N -0.225 114.335 114.554 0.010 0.000 2.919 37 T HA 0.319 4.669 4.350 0.000 0.000 0.302 37 T C 1.600 176.302 174.700 0.004 0.000 1.031 37 T CA -0.225 61.878 62.100 0.005 0.000 1.127 37 T CB 0.511 69.381 68.868 0.004 0.000 0.952 37 T HN 0.511 nan 8.240 nan 0.000 0.540 38 V N 4.567 124.481 119.914 0.000 0.000 2.236 38 V HA -0.178 3.942 4.120 0.000 0.000 0.255 38 V C -0.316 175.775 176.094 -0.004 0.000 1.068 38 V CA 2.487 64.785 62.300 -0.002 0.000 1.044 38 V CB -1.662 30.159 31.823 -0.004 0.000 0.653 38 V HN 0.809 nan 8.190 nan 0.000 0.448 39 P HA -0.166 nan 4.420 nan 0.000 0.214 39 P C 1.633 178.934 177.300 0.001 0.000 1.163 39 P CA 1.549 64.647 63.100 -0.003 0.000 0.883 39 P CB -0.145 31.555 31.700 -0.001 0.000 0.788 40 K N -0.555 119.852 120.400 0.012 0.000 2.160 40 K HA -0.159 4.161 4.320 0.000 0.000 0.206 40 K C 2.064 178.668 176.600 0.006 0.000 1.047 40 K CA 1.657 57.961 56.287 0.029 0.000 0.930 40 K CB -0.677 31.845 32.500 0.037 0.000 0.720 40 K HN 0.101 nan 8.250 nan 0.000 0.450 41 A N 2.099 124.918 122.820 -0.001 0.000 1.832 41 A HA -0.162 4.158 4.320 0.000 0.000 0.214 41 A C 1.838 179.404 177.584 -0.031 0.000 1.204 41 A CA 1.365 53.397 52.037 -0.010 0.000 0.606 41 A CB -0.366 18.632 19.000 -0.003 0.000 0.849 41 A HN 0.189 nan 8.150 nan 0.000 0.445 42 K N -0.437 119.945 120.400 -0.029 0.000 2.362 42 K HA -0.213 4.107 4.320 0.000 0.000 0.202 42 K C 1.817 178.378 176.600 -0.065 0.000 1.045 42 K CA 1.626 57.889 56.287 -0.039 0.000 0.936 42 K CB -0.047 32.435 32.500 -0.029 0.000 0.747 42 K HN 0.556 nan 8.250 nan 0.000 0.467 43 E N 0.803 120.950 120.200 -0.088 0.000 2.102 43 E HA -0.029 4.321 4.350 0.000 0.000 0.190 43 E C 1.736 178.176 176.600 -0.265 0.000 0.971 43 E CA 0.158 56.454 56.400 -0.174 0.000 0.821 43 E CB -0.017 29.578 29.700 -0.176 0.000 0.777 43 E HN 0.047 nan 8.360 nan 0.000 0.460 44 L N 1.315 122.416 121.223 -0.202 0.000 2.079 44 L HA -0.189 4.151 4.340 0.000 0.000 0.210 44 L C 2.151 178.990 176.870 -0.053 0.000 1.081 44 L CA 1.813 56.579 54.840 -0.123 0.000 0.752 44 L CB -0.797 41.247 42.059 -0.025 0.000 0.896 44 L HN 0.184 nan 8.230 nan 0.000 0.433 45 R N -0.451 120.010 120.500 -0.064 0.000 2.222 45 R HA -0.251 4.089 4.340 0.000 0.000 0.235 45 R C 2.183 178.444 176.300 -0.065 0.000 1.112 45 R CA 2.559 58.622 56.100 -0.060 0.000 0.897 45 R CB -0.988 29.273 30.300 -0.064 0.000 0.882 45 R HN 0.511 nan 8.270 nan 0.000 0.429 46 G N -0.468 108.292 108.800 -0.067 0.000 2.440 46 G HA2 -0.311 3.649 3.960 0.000 0.000 0.218 46 G HA3 -0.311 3.649 3.960 0.000 0.000 0.218 46 G C 1.291 176.192 174.900 0.003 0.000 1.154 46 G CA 0.737 45.805 45.100 -0.053 0.000 0.767 46 G HN 0.421 nan 8.290 nan 0.000 0.552 47 F N 1.055 120.905 119.950 -0.166 0.000 2.095 47 F HA -0.089 4.438 4.527 0.000 0.000 0.298 47 F C 2.627 178.402 175.800 -0.042 0.000 1.104 47 F CA 1.509 59.432 58.000 -0.129 0.000 1.232 47 F CB -0.642 38.220 39.000 -0.230 0.000 0.987 47 F HN 0.041 nan 8.300 nan 0.000 0.475 48 V N 0.280 120.127 119.914 -0.111 0.000 2.307 48 V HA -0.285 3.835 4.120 0.000 0.000 0.245 48 V C 1.972 177.980 176.094 -0.143 0.000 1.045 48 V CA 2.533 64.722 62.300 -0.186 0.000 1.024 48 V CB -0.583 31.198 31.823 -0.070 0.000 0.651 48 V HN 0.300 nan 8.190 nan 0.000 0.449 49 D N -0.725 119.613 120.400 -0.102 0.000 2.127 49 D HA -0.291 4.349 4.640 0.000 0.000 0.190 49 D C 1.998 178.285 176.300 -0.023 0.000 1.000 49 D CA 2.206 56.143 54.000 -0.105 0.000 0.839 49 D CB -0.451 40.208 40.800 -0.236 0.000 0.955 49 D HN 0.755 nan 8.370 nan 0.000 0.446 50 H N -0.642 118.347 119.070 -0.134 0.000 2.394 50 H HA -0.139 4.417 4.556 0.000 0.000 0.297 50 H C 1.782 177.054 175.328 -0.094 0.000 1.113 50 H CA 1.324 57.306 56.048 -0.109 0.000 1.277 50 H CB -0.207 29.478 29.762 -0.128 0.000 1.370 50 H HN 0.051 nan 8.280 nan 0.000 0.506 51 L N -0.136 121.005 121.223 -0.135 0.000 2.072 51 L HA -0.127 4.213 4.340 0.000 0.000 0.205 51 L C 2.277 179.029 176.870 -0.197 0.000 1.079 51 L CA 0.858 55.577 54.840 -0.201 0.000 0.752 51 L CB -0.536 41.368 42.059 -0.258 0.000 0.906 51 L HN 0.390 nan 8.230 nan 0.000 0.436 52 I N -0.814 119.692 120.570 -0.107 0.000 2.090 52 I HA -0.341 3.829 4.170 0.000 0.000 0.236 52 I C 2.565 178.645 176.117 -0.062 0.000 1.064 52 I CA 1.630 62.878 61.300 -0.087 0.000 1.324 52 I CB -1.424 36.615 38.000 0.065 0.000 1.044 52 I HN 0.418 nan 8.210 nan 0.000 0.399 53 H N 0.876 119.988 119.070 0.069 0.000 2.466 53 H HA -0.196 4.360 4.556 0.000 0.000 0.297 53 H C 2.112 177.373 175.328 -0.111 0.000 1.113 53 H CA 1.565 57.656 56.048 0.072 0.000 1.273 53 H CB 0.002 29.843 29.762 0.131 0.000 1.371 53 H HN 0.149 nan 8.280 nan 0.000 0.528 54 L N 0.294 121.490 121.223 -0.046 0.000 2.179 54 L HA 0.063 4.403 4.340 0.000 0.000 0.208 54 L C 2.721 179.503 176.870 -0.148 0.000 1.096 54 L CA 1.383 56.163 54.840 -0.101 0.000 0.779 54 L CB -0.681 41.246 42.059 -0.220 0.000 0.922 54 L HN 0.268 nan 8.230 nan 0.000 0.443 55 A N -1.222 121.370 122.820 -0.379 0.000 2.066 55 A HA -0.156 4.164 4.320 0.000 0.000 0.218 55 A C 2.272 179.681 177.584 -0.291 0.000 1.157 55 A CA 1.184 52.718 52.037 -0.838 0.000 0.670 55 A CB -0.317 18.064 19.000 -1.030 0.000 0.804 55 A HN 0.363 nan 8.150 nan 0.000 0.453 56 K N 0.092 120.372 120.400 -0.200 0.000 2.001 56 K HA -0.137 4.183 4.320 0.000 0.000 0.208 56 K C 1.291 177.868 176.600 -0.039 0.000 1.048 56 K CA 1.491 57.688 56.287 -0.150 0.000 0.932 56 K CB -0.170 32.154 32.500 -0.295 0.000 0.715 56 K HN 0.626 nan 8.250 nan 0.000 0.437 57 R N 0.894 121.387 120.500 -0.013 0.000 4.054 57 R HA 0.119 4.459 4.340 0.000 0.000 0.227 57 R C 1.150 177.538 176.300 0.147 0.000 1.902 57 R CA 0.383 56.517 56.100 0.056 0.000 1.590 57 R CB -0.806 29.537 30.300 0.072 0.000 1.245 57 R HN 0.115 nan 8.270 nan 0.000 0.647 58 G N 1.809 110.748 108.800 0.232 0.000 5.557 58 G HA2 -0.451 3.509 3.960 0.000 0.000 0.220 58 G HA3 -0.451 3.509 3.960 0.000 0.000 0.220 58 G C 0.138 175.093 174.900 0.092 0.000 1.005 58 G CA 1.255 46.554 45.100 0.333 0.000 0.514 58 G HN 0.857 nan 8.290 nan 0.000 0.916 59 D N -1.016 119.437 120.400 0.088 0.000 2.474 59 D HA 0.091 4.731 4.640 0.000 0.000 0.232 59 D C 1.485 177.787 176.300 0.002 0.000 1.177 59 D CA -0.078 53.945 54.000 0.038 0.000 0.876 59 D CB 0.544 41.392 40.800 0.080 0.000 1.208 59 D HN 0.023 nan 8.370 nan 0.000 0.464 60 L N 1.595 122.804 121.223 -0.023 0.000 1.997 60 L HA -0.285 4.055 4.340 0.000 0.000 0.216 60 L C 2.226 179.127 176.870 0.051 0.000 1.074 60 L CA 2.159 56.978 54.840 -0.035 0.000 0.763 60 L CB -0.990 41.063 42.059 -0.010 0.000 0.890 60 L HN 0.776 nan 8.230 nan 0.000 0.434 61 H N -0.764 118.309 119.070 0.005 0.000 2.321 61 H HA -0.246 4.310 4.556 0.000 0.000 0.295 61 H C 1.966 177.337 175.328 0.071 0.000 1.102 61 H CA 1.637 57.705 56.048 0.034 0.000 1.266 61 H CB 0.152 29.936 29.762 0.037 0.000 1.363 61 H HN 0.556 nan 8.280 nan 0.000 0.492 62 A N 1.162 124.020 122.820 0.064 0.000 1.908 62 A HA -0.203 4.117 4.320 0.000 0.000 0.218 62 A C 2.525 180.221 177.584 0.188 0.000 1.181 62 A CA 1.542 53.625 52.037 0.077 0.000 0.627 62 A CB -0.725 18.398 19.000 0.206 0.000 0.818 62 A HN 0.450 nan 8.150 nan 0.000 0.445 63 R N -0.469 120.153 120.500 0.203 0.000 2.096 63 R HA -0.154 4.186 4.340 0.000 0.000 0.240 63 R C 2.413 178.779 176.300 0.111 0.000 1.139 63 R CA 1.790 57.992 56.100 0.170 0.000 0.952 63 R CB -0.235 29.922 30.300 -0.239 0.000 0.854 63 R HN 0.529 nan 8.270 nan 0.000 0.436 64 R N -0.174 120.341 120.500 0.024 0.000 2.152 64 R HA -0.120 4.220 4.340 0.000 0.000 0.232 64 R C 2.064 178.355 176.300 -0.014 0.000 1.117 64 R CA 0.767 56.871 56.100 0.007 0.000 0.981 64 R CB -0.210 30.097 30.300 0.012 0.000 0.870 64 R HN 0.173 nan 8.270 nan 0.000 0.451 65 L N 0.015 121.199 121.223 -0.064 0.000 2.068 65 L HA -0.078 4.262 4.340 0.000 0.000 0.204 65 L C 2.222 179.103 176.870 0.017 0.000 1.076 65 L CA 1.355 56.160 54.840 -0.058 0.000 0.753 65 L CB -0.501 41.483 42.059 -0.125 0.000 0.910 65 L HN -0.101 nan 8.230 nan 0.000 0.439 66 V N -0.838 119.100 119.914 0.040 0.000 2.809 66 V HA -0.169 3.951 4.120 0.000 0.000 0.256 66 V C 2.332 178.456 176.094 0.049 0.000 1.080 66 V CA 0.519 62.832 62.300 0.022 0.000 1.102 66 V CB -0.473 31.335 31.823 -0.025 0.000 0.705 66 V HN 0.309 nan 8.190 nan 0.000 0.475 67 L N 0.373 121.641 121.223 0.076 0.000 2.275 67 L HA -0.065 4.275 4.340 0.000 0.000 0.215 67 L C 2.564 179.470 176.870 0.060 0.000 1.119 67 L CA 1.687 56.570 54.840 0.071 0.000 0.790 67 L CB -0.807 41.293 42.059 0.067 0.000 0.919 67 L HN 0.351 nan 8.230 nan 0.000 0.443 68 R N -0.245 120.290 120.500 0.058 0.000 2.066 68 R HA -0.167 4.173 4.340 0.000 0.000 0.232 68 R C 1.742 178.096 176.300 0.090 0.000 1.131 68 R CA 1.973 58.113 56.100 0.067 0.000 0.955 68 R CB -0.132 30.208 30.300 0.067 0.000 0.851 68 R HN 0.406 nan 8.270 nan 0.000 0.432 69 D N 0.081 120.546 120.400 0.109 0.000 2.120 69 D HA 0.015 4.655 4.640 0.000 0.000 0.202 69 D C 0.274 176.656 176.300 0.136 0.000 0.972 69 D CA 0.772 54.874 54.000 0.170 0.000 0.837 69 D CB 0.148 41.095 40.800 0.246 0.000 0.989 69 D HN 0.021 nan 8.370 nan 0.000 0.469 70 L N 0.986 122.258 121.223 0.082 0.000 2.312 70 L HA 0.331 4.671 4.340 0.000 0.000 0.281 70 L C 0.810 177.717 176.870 0.062 0.000 1.070 70 L CA -0.279 54.602 54.840 0.068 0.000 0.805 70 L CB 1.544 43.624 42.059 0.034 0.000 1.174 70 L HN -0.128 nan 8.230 nan 0.000 0.434 71 Q N 0.231 120.066 119.800 0.057 0.000 2.317 71 Q HA 0.037 4.377 4.340 0.000 0.000 0.220 71 Q C -0.109 175.916 176.000 0.042 0.000 0.873 71 Q CA 0.072 55.904 55.803 0.050 0.000 0.936 71 Q CB 0.456 29.221 28.738 0.046 0.000 1.105 71 Q HN 0.539 nan 8.270 nan 0.000 0.520 72 D N -0.039 120.384 120.400 0.039 0.000 2.348 72 D HA -0.007 4.633 4.640 0.000 0.000 0.259 72 D C 0.986 177.309 176.300 0.038 0.000 1.296 72 D CA 0.030 54.050 54.000 0.032 0.000 0.931 72 D CB 1.029 41.843 40.800 0.024 0.000 1.067 72 D HN -0.027 nan 8.370 nan 0.000 0.503 73 V N 4.425 124.360 119.914 0.035 0.000 2.278 73 V HA -0.324 3.796 4.120 0.000 0.000 0.251 73 V C 2.415 178.533 176.094 0.040 0.000 1.062 73 V CA 1.942 64.265 62.300 0.037 0.000 1.038 73 V CB -0.657 31.180 31.823 0.024 0.000 0.646 73 V HN 0.478 nan 8.190 nan 0.000 0.447 74 K N 0.355 120.772 120.400 0.028 0.000 1.987 74 K HA -0.191 4.129 4.320 0.000 0.000 0.216 74 K C 2.104 178.722 176.600 0.030 0.000 1.051 74 K CA 1.796 58.098 56.287 0.024 0.000 0.942 74 K CB -0.898 31.611 32.500 0.014 0.000 0.722 74 K HN 0.294 nan 8.250 nan 0.000 0.444 75 L N 0.650 121.888 121.223 0.024 0.000 2.079 75 L HA -0.134 4.206 4.340 0.000 0.000 0.210 75 L C 2.232 179.125 176.870 0.039 0.000 1.081 75 L CA 1.516 56.367 54.840 0.018 0.000 0.752 75 L CB -0.819 41.243 42.059 0.007 0.000 0.896 75 L HN 0.199 nan 8.230 nan 0.000 0.433 76 V N 0.183 120.138 119.914 0.068 0.000 2.407 76 V HA -0.287 3.833 4.120 0.000 0.000 0.248 76 V C 2.825 179.046 176.094 0.213 0.000 1.055 76 V CA 1.610 63.987 62.300 0.128 0.000 1.049 76 V CB -0.283 31.640 31.823 0.167 0.000 0.662 76 V HN 0.484 nan 8.190 nan 0.000 0.455 77 R N -0.141 120.451 120.500 0.152 0.000 2.088 77 R HA -0.226 4.114 4.340 0.000 0.000 0.232 77 R C 2.451 178.827 176.300 0.127 0.000 1.136 77 R CA 2.068 58.256 56.100 0.146 0.000 0.926 77 R CB -0.559 29.780 30.300 0.066 0.000 0.837 77 R HN 0.452 nan 8.270 nan 0.000 0.429 78 K N 1.120 121.560 120.400 0.067 0.000 2.189 78 K HA -0.202 4.118 4.320 0.000 0.000 0.207 78 K C 2.050 178.670 176.600 0.032 0.000 1.046 78 K CA 1.308 57.617 56.287 0.038 0.000 0.928 78 K CB -0.159 32.349 32.500 0.013 0.000 0.720 78 K HN 0.201 nan 8.250 nan 0.000 0.458 79 L N -0.014 121.226 121.223 0.029 0.000 1.973 79 L HA -0.154 4.186 4.340 0.000 0.000 0.208 79 L C 2.167 179.003 176.870 -0.057 0.000 1.073 79 L CA 1.502 56.312 54.840 -0.049 0.000 0.746 79 L CB -0.434 41.546 42.059 -0.131 0.000 0.891 79 L HN 0.161 nan 8.230 nan 0.000 0.433 80 F N 0.985 120.923 119.950 -0.019 0.000 2.043 80 F HA -0.293 4.234 4.527 0.000 0.000 0.297 80 F C 2.018 177.801 175.800 -0.029 0.000 1.121 80 F CA 1.789 59.774 58.000 -0.025 0.000 1.199 80 F CB -0.425 38.561 39.000 -0.023 0.000 0.968 80 F HN 0.256 nan 8.300 nan 0.000 0.478 81 D N -0.323 120.190 120.400 0.189 0.000 2.352 81 D HA 0.031 4.671 4.640 0.000 0.000 0.236 81 D C 1.005 177.325 176.300 0.032 0.000 1.148 81 D CA 0.483 54.535 54.000 0.086 0.000 0.844 81 D CB 0.192 41.029 40.800 0.062 0.000 0.933 81 D HN 0.542 nan 8.370 nan 0.000 0.507 82 E N -0.948 119.262 120.200 0.016 0.000 2.932 82 E HA -0.012 4.338 4.350 0.000 0.000 0.275 82 E C 1.656 178.232 176.600 -0.039 0.000 1.151 82 E CA -0.440 55.950 56.400 -0.017 0.000 1.978 82 E CB 0.319 30.014 29.700 -0.008 0.000 2.499 82 E HN -0.087 nan 8.360 nan 0.000 1.028 83 I N 2.406 122.969 120.570 -0.012 0.000 2.099 83 I HA -0.229 3.941 4.170 0.000 0.000 0.239 83 I C 2.693 178.831 176.117 0.035 0.000 1.066 83 I CA 1.965 63.282 61.300 0.028 0.000 1.324 83 I CB -1.615 36.405 38.000 0.033 0.000 1.037 83 I HN 0.161 nan 8.210 nan 0.000 0.401 84 A N 1.715 124.521 122.820 -0.024 0.000 1.849 84 A HA -0.184 4.136 4.320 0.000 0.000 0.217 84 A C 0.382 177.912 177.584 -0.089 0.000 1.202 84 A CA 2.284 54.285 52.037 -0.059 0.000 0.629 84 A CB -2.219 16.712 19.000 -0.114 0.000 0.834 84 A HN 0.281 nan 8.150 nan 0.000 0.447 85 P HA -0.240 nan 4.420 nan 0.000 0.216 85 P C 1.207 178.381 177.300 -0.210 0.000 1.167 85 P CA 2.013 65.042 63.100 -0.118 0.000 0.933 85 P CB -0.249 31.397 31.700 -0.090 0.000 0.793 86 R N -2.566 117.737 120.500 -0.328 0.000 2.388 86 R HA -0.165 4.176 4.340 0.000 0.000 0.233 86 R C 1.147 176.979 176.300 -0.781 0.000 1.156 86 R CA 1.156 56.928 56.100 -0.546 0.000 1.036 86 R CB -0.596 29.296 30.300 -0.680 0.000 0.847 86 R HN 0.421 nan 8.270 nan 0.000 0.483 87 Y N -1.862 118.313 120.300 -0.208 0.000 2.500 87 Y HA 0.228 4.778 4.550 0.000 0.000 0.246 87 Y C 1.745 177.476 175.900 -0.282 0.000 1.146 87 Y CA -0.772 57.149 58.100 -0.298 0.000 1.230 87 Y CB 0.124 38.228 38.460 -0.593 0.000 1.214 87 Y HN -0.171 nan 8.280 nan 0.000 0.526 88 R N 1.195 121.611 120.500 -0.139 0.000 2.153 88 R HA -0.207 4.133 4.340 0.000 0.000 0.252 88 R C 0.514 176.769 176.300 -0.075 0.000 1.158 88 R CA 2.148 58.179 56.100 -0.114 0.000 0.975 88 R CB -0.221 30.022 30.300 -0.096 0.000 0.871 88 R HN 0.377 nan 8.270 nan 0.000 0.450 89 D N -0.378 119.989 120.400 -0.055 0.000 2.305 89 D HA -0.042 4.598 4.640 0.000 0.000 0.206 89 D C 0.682 176.994 176.300 0.019 0.000 0.974 89 D CA 0.131 54.120 54.000 -0.020 0.000 0.871 89 D CB 0.127 40.914 40.800 -0.021 0.000 0.947 89 D HN 0.128 nan 8.370 nan 0.000 0.516 90 R N 1.483 122.009 120.500 0.042 0.000 2.390 90 R HA 0.132 4.472 4.340 0.000 0.000 0.291 90 R C -0.186 176.226 176.300 0.187 0.000 1.070 90 R CA -0.057 56.120 56.100 0.130 0.000 1.014 90 R CB 0.633 31.066 30.300 0.222 0.000 1.007 90 R HN -0.101 nan 8.270 nan 0.000 0.466 91 Q N 2.958 122.881 119.800 0.206 0.000 2.466 91 Q HA 0.275 4.615 4.340 0.000 0.000 0.242 91 Q C -0.804 175.339 176.000 0.238 0.000 1.046 91 Q CA 0.017 55.958 55.803 0.230 0.000 0.841 91 Q CB 1.435 30.253 28.738 0.133 0.000 1.193 91 Q HN 1.006 nan 8.270 nan 0.000 0.508 92 G N 1.394 110.402 108.800 0.347 0.000 2.778 92 G HA2 0.010 3.970 3.960 0.000 0.000 0.686 92 G HA3 0.010 3.970 3.960 0.000 0.000 0.686 92 G C 0.327 175.050 174.900 -0.295 0.000 1.309 92 G CA -0.201 44.773 45.100 -0.211 0.000 0.904 92 G HN 1.263 nan 8.290 nan 0.000 0.593 93 G N 0.237 108.652 108.800 -0.641 0.000 2.467 93 G HA2 -0.006 3.954 3.960 0.000 0.000 0.242 93 G HA3 -0.006 3.954 3.960 0.000 0.000 0.242 93 G C 0.244 175.058 174.900 -0.143 0.000 1.127 93 G CA 0.589 45.511 45.100 -0.298 0.000 0.924 93 G HN 1.897 nan 8.290 nan 0.000 0.499 94 Y N 0.059 120.238 120.300 -0.201 0.000 2.718 94 Y HA 0.575 5.125 4.550 0.000 0.000 0.322 94 Y C 1.259 176.962 175.900 -0.328 0.000 1.122 94 Y CA -0.048 57.794 58.100 -0.430 0.000 1.348 94 Y CB 0.791 38.794 38.460 -0.761 0.000 1.174 94 Y HN 0.304 nan 8.280 nan 0.000 0.523 95 T N 1.003 115.505 114.554 -0.087 0.000 2.982 95 T HA 0.418 4.768 4.350 0.000 0.000 0.321 95 T C -1.422 173.258 174.700 -0.035 0.000 1.229 95 T CA -0.716 61.347 62.100 -0.061 0.000 1.044 95 T CB 1.724 70.544 68.868 -0.079 0.000 1.184 95 T HN 0.345 nan 8.240 nan 0.000 0.477 96 R N 2.046 122.540 120.500 -0.011 0.000 2.854 96 R HA 0.862 5.202 4.340 0.000 0.000 0.271 96 R C -1.476 174.822 176.300 -0.004 0.000 0.996 96 R CA -0.765 55.333 56.100 -0.004 0.000 0.961 96 R CB 1.686 31.994 30.300 0.013 0.000 1.182 96 R HN 0.512 nan 8.270 nan 0.000 0.479 97 V N 1.538 121.448 119.914 -0.005 0.000 2.524 97 V HA 0.539 4.659 4.120 0.000 0.000 0.297 97 V C -0.835 175.258 176.094 -0.002 0.000 1.035 97 V CA -0.891 61.406 62.300 -0.005 0.000 0.867 97 V CB 1.559 33.375 31.823 -0.012 0.000 1.004 97 V HN 0.542 nan 8.190 nan 0.000 0.426 98 L N 4.941 126.165 121.223 0.002 0.000 2.410 98 L HA 0.628 4.968 4.340 0.000 0.000 0.270 98 L C -0.427 176.445 176.870 0.002 0.000 0.983 98 L CA -0.949 53.892 54.840 0.002 0.000 0.822 98 L CB 2.739 44.801 42.059 0.005 0.000 1.285 98 L HN 0.689 nan 8.230 nan 0.000 0.409 99 K N 4.756 125.157 120.400 0.000 0.000 2.285 99 K HA 0.400 4.720 4.320 0.000 0.000 0.286 99 K C -0.578 176.023 176.600 0.001 0.000 1.072 99 K CA -0.561 55.726 56.287 0.000 0.000 0.913 99 K CB 1.137 33.637 32.500 -0.001 0.000 1.067 99 K HN 0.370 nan 8.250 nan 0.000 0.479 100 L N 0.765 121.989 121.223 0.001 0.000 2.418 100 L HA 0.497 4.837 4.340 0.000 0.000 0.265 100 L C 0.614 177.484 176.870 0.000 0.000 1.143 100 L CA -0.776 54.064 54.840 0.001 0.000 0.809 100 L CB -0.281 41.778 42.059 0.001 0.000 1.124 100 L HN 0.680 nan 8.230 nan 0.000 0.456 101 A N 1.596 124.417 122.820 0.000 0.000 2.332 101 A HA 0.473 4.793 4.320 0.000 0.000 0.258 101 A C 0.120 177.704 177.584 -0.000 0.000 1.087 101 A CA -0.070 51.967 52.037 -0.000 0.000 0.802 101 A CB -0.061 18.939 19.000 -0.000 0.000 1.042 101 A HN 0.910 nan 8.150 nan 0.000 0.489 102 E N -0.624 119.575 120.200 -0.001 0.000 7.592 102 E HA -0.100 4.250 4.350 0.000 0.000 0.435 102 E C -0.838 175.761 176.600 -0.001 0.000 0.467 102 E CA 0.132 56.531 56.400 -0.001 0.000 0.881 102 E CB -0.226 29.473 29.700 -0.001 0.000 0.959 102 E HN 0.833 nan 8.360 nan 0.000 0.262 103 R N 1.705 122.204 120.500 -0.001 0.000 2.705 103 R HA 0.620 4.960 4.340 0.000 0.000 0.246 103 R C -0.141 176.158 176.300 -0.001 0.000 1.142 103 R CA -1.009 55.090 56.100 -0.002 0.000 1.114 103 R CB 0.681 30.980 30.300 -0.002 0.000 1.256 103 R HN 0.312 nan 8.270 nan 0.000 0.536 104 R N 0.900 121.399 120.500 -0.001 0.000 2.265 104 R HA 0.209 4.549 4.340 0.000 0.000 0.314 104 R C -0.326 175.973 176.300 -0.001 0.000 1.053 104 R CA -0.418 55.681 56.100 -0.001 0.000 0.931 104 R CB 0.653 30.953 30.300 -0.001 0.000 1.024 104 R HN 0.264 nan 8.270 nan 0.000 0.457 105 R N 2.187 122.686 120.500 -0.001 0.000 2.878 105 R HA 0.130 4.470 4.340 0.000 0.000 0.239 105 R C 0.655 176.954 176.300 -0.001 0.000 1.515 105 R CA 0.228 56.328 56.100 -0.001 0.000 1.210 105 R CB 0.246 30.545 30.300 -0.001 0.000 1.209 105 R HN 1.032 nan 8.270 nan 0.000 0.610 106 G N 1.050 109.850 108.800 -0.001 0.000 4.397 106 G HA2 -0.142 3.818 3.960 0.000 0.000 0.149 106 G HA3 -0.142 3.818 3.960 0.000 0.000 0.149 106 G C 0.208 175.108 174.900 -0.001 0.000 0.854 106 G CA 0.124 45.224 45.100 -0.001 0.000 0.842 106 G HN 0.570 nan 8.290 nan 0.000 0.432 107 D N -1.210 119.189 120.400 -0.001 0.000 2.489 107 D HA 0.220 4.860 4.640 0.000 0.000 0.343 107 D C 1.296 177.594 176.300 -0.003 0.000 1.295 107 D CA 0.856 54.854 54.000 -0.002 0.000 0.908 107 D CB -0.669 40.130 40.800 -0.002 0.000 1.382 107 D HN 1.316 nan 8.370 nan 0.000 0.468 108 G N 0.727 109.526 108.800 -0.002 0.000 2.314 108 G HA2 0.102 4.062 3.960 0.000 0.000 0.292 108 G HA3 0.102 4.062 3.960 0.000 0.000 0.292 108 G C 0.341 175.239 174.900 -0.003 0.000 1.059 108 G CA 0.225 45.324 45.100 -0.003 0.000 0.982 108 G HN 0.968 nan 8.290 nan 0.000 0.505 109 A N 1.003 123.822 122.820 -0.003 0.000 2.290 109 A HA 0.869 5.189 4.320 0.000 0.000 0.310 109 A C -1.232 176.351 177.584 -0.002 0.000 1.202 109 A CA -1.433 50.603 52.037 -0.003 0.000 0.837 109 A CB 1.367 20.366 19.000 -0.002 0.000 1.139 109 A HN 0.317 nan 8.150 nan 0.000 0.509 110 P HA 0.337 nan 4.420 nan 0.000 0.271 110 P C -0.945 176.354 177.300 -0.001 0.000 1.216 110 P CA 0.178 63.277 63.100 -0.002 0.000 0.776 110 P CB 0.897 32.595 31.700 -0.003 0.000 0.881 111 L N 1.925 123.148 121.223 -0.001 0.000 2.354 111 L HA 0.823 5.163 4.340 0.000 0.000 0.264 111 L C 0.239 177.110 176.870 0.000 0.000 1.008 111 L CA -0.716 54.125 54.840 0.000 0.000 0.819 111 L CB 2.131 44.190 42.059 0.000 0.000 1.339 111 L HN 0.492 nan 8.230 nan 0.000 0.420 112 A N 2.052 124.873 122.820 0.002 0.000 2.533 112 A HA 0.930 5.250 4.320 0.000 0.000 0.293 112 A C -1.700 175.886 177.584 0.004 0.000 1.228 112 A CA -0.561 51.477 52.037 0.002 0.000 0.689 112 A CB 2.031 21.031 19.000 0.000 0.000 1.303 112 A HN 0.688 nan 8.150 nan 0.000 0.444 113 L N -1.868 119.359 121.223 0.006 0.000 2.434 113 L HA 0.921 5.261 4.340 0.000 0.000 0.260 113 L C -1.796 175.081 176.870 0.011 0.000 0.983 113 L CA -0.971 53.875 54.840 0.010 0.000 0.820 113 L CB 1.956 44.021 42.059 0.010 0.000 1.361 113 L HN 0.410 nan 8.230 nan 0.000 0.410 114 V N 2.145 122.069 119.914 0.017 0.000 2.334 114 V HA 0.413 4.533 4.120 0.000 0.000 0.281 114 V C -0.138 175.972 176.094 0.026 0.000 1.016 114 V CA -0.181 62.129 62.300 0.017 0.000 0.832 114 V CB 1.400 33.234 31.823 0.017 0.000 0.999 114 V HN 0.876 nan 8.190 nan 0.000 0.439 115 E N 2.834 123.049 120.200 0.024 0.000 2.222 115 E HA 0.445 4.795 4.350 0.000 0.000 0.272 115 E C 0.399 177.021 176.600 0.037 0.000 0.982 115 E CA -0.598 55.824 56.400 0.036 0.000 0.842 115 E CB 1.747 31.469 29.700 0.037 0.000 1.144 115 E HN 0.605 nan 8.360 nan 0.000 0.397 116 L N 3.179 124.437 121.223 0.058 0.000 2.627 116 L HA 0.155 4.495 4.340 0.000 0.000 0.232 116 L C -0.753 176.181 176.870 0.107 0.000 1.150 116 L CA -0.015 54.863 54.840 0.063 0.000 0.917 116 L CB 0.141 42.259 42.059 0.097 0.000 1.104 116 L HN 0.425 nan 8.230 nan 0.000 0.445 117 V N -0.166 119.813 119.914 0.108 0.000 3.576 117 V HA -0.268 3.852 4.120 0.000 0.000 0.511 117 V C -0.223 176.024 176.094 0.256 0.000 0.682 117 V CA 1.050 63.442 62.300 0.155 0.000 2.064 117 V CB -0.296 31.607 31.823 0.133 0.000 2.487 117 V HN 0.718 nan 8.190 nan 0.000 0.511 118 E N 0.000 120.305 120.200 0.175 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.471 56.400 0.118 0.000 0.976 118 E CB 0.000 29.745 29.700 0.076 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440