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 3ohk_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 0.000 176.177 176.300 -0.206 0.000 0.893 2 R CA 0.000 55.994 56.100 -0.177 0.000 0.921 2 R CB 0.000 30.265 30.300 -0.058 0.000 0.687 3 H N 2.634 121.704 119.070 0.001 0.000 2.589 3 H HA 0.610 5.166 4.556 -0.000 0.000 0.351 3 H C -0.134 175.194 175.328 0.001 0.000 1.074 3 H CA -0.861 55.188 56.048 0.001 0.000 1.203 3 H CB 2.032 31.795 29.762 0.002 0.000 1.558 3 H HN 0.496 nan 8.280 nan 0.000 0.522 4 L N 2.100 123.404 121.223 0.136 0.000 1.270 4 L HA -0.142 4.198 4.340 -0.000 0.000 0.500 4 L C 0.056 176.952 176.870 0.043 0.000 0.781 4 L CA 0.351 55.231 54.840 0.065 0.000 2.172 4 L CB -0.910 41.181 42.059 0.052 0.000 1.222 4 L HN 0.370 nan 8.230 nan 0.000 0.475 5 K N 1.844 122.273 120.400 0.049 0.000 2.703 5 K HA 0.123 4.443 4.320 -0.000 0.000 0.197 5 K C 0.734 177.346 176.600 0.020 0.000 1.016 5 K CA 0.901 57.206 56.287 0.031 0.000 0.981 5 K CB -0.535 31.985 32.500 0.032 0.000 0.805 5 K HN 0.729 nan 8.250 nan 0.000 0.490 6 S N -2.062 113.649 115.700 0.018 0.000 2.634 6 S HA 0.733 5.203 4.470 -0.000 0.000 0.296 6 S C 0.336 174.941 174.600 0.008 0.000 1.104 6 S CA -0.991 57.216 58.200 0.011 0.000 0.920 6 S CB 1.745 64.951 63.200 0.010 0.000 1.111 6 S HN 0.136 nan 8.310 nan 0.000 0.493 7 G N 0.695 109.499 108.800 0.006 0.000 2.476 7 G HA2 0.440 4.400 3.960 -0.000 0.000 0.269 7 G HA3 0.440 4.400 3.960 -0.000 0.000 0.269 7 G C 0.240 175.146 174.900 0.010 0.000 1.195 7 G CA -0.723 44.379 45.100 0.004 0.000 0.843 7 G HN 0.538 nan 8.290 nan 0.000 0.545 8 R N 0.023 120.527 120.500 0.008 0.000 3.157 8 R HA -0.022 4.318 4.340 -0.000 0.000 0.290 8 R C 1.203 177.522 176.300 0.030 0.000 1.050 8 R CA 0.247 56.355 56.100 0.013 0.000 1.189 8 R CB 0.058 30.358 30.300 0.001 0.000 1.179 8 R HN 0.800 nan 8.270 nan 0.000 0.536 9 K N 0.400 120.820 120.400 0.033 0.000 2.149 9 K HA 0.386 4.706 4.320 -0.000 0.000 0.245 9 K C -0.408 176.228 176.600 0.059 0.000 1.024 9 K CA -0.210 56.098 56.287 0.035 0.000 0.899 9 K CB 0.394 32.910 32.500 0.026 0.000 1.038 9 K HN 0.371 nan 8.250 nan 0.000 0.496 10 L N 0.865 122.104 121.223 0.028 0.000 2.973 10 L HA 0.221 4.561 4.340 -0.000 0.000 0.254 10 L C -0.846 175.997 176.870 -0.046 0.000 0.947 10 L CA -0.707 54.136 54.840 0.005 0.000 1.064 10 L CB 1.329 43.393 42.059 0.008 0.000 1.534 10 L HN 0.772 nan 8.230 nan 0.000 0.504 11 N N 2.255 120.901 118.700 -0.089 0.000 2.495 11 N HA 0.595 5.335 4.740 -0.000 0.000 0.294 11 N C -0.270 175.108 175.510 -0.220 0.000 1.276 11 N CA -0.263 52.708 53.050 -0.131 0.000 0.973 11 N CB 1.123 39.531 38.487 -0.132 0.000 1.143 11 N HN 0.576 nan 8.380 nan 0.000 0.589 12 R N -1.348 119.000 120.500 -0.253 0.000 3.577 12 R HA -0.243 4.097 4.340 -0.000 0.000 0.589 12 R C -0.416 175.747 176.300 -0.229 0.000 0.309 12 R CA 0.864 56.739 56.100 -0.374 0.000 1.817 12 R CB -1.305 28.539 30.300 -0.759 0.000 1.018 12 R HN 0.868 nan 8.270 nan 0.000 0.587 13 H N -0.462 118.577 119.070 -0.052 0.000 2.581 13 H HA 0.353 4.909 4.556 -0.000 0.000 0.369 13 H C 1.220 176.535 175.328 -0.021 0.000 1.351 13 H CA -0.322 55.712 56.048 -0.022 0.000 1.434 13 H CB 0.492 30.258 29.762 0.007 0.000 1.558 13 H HN 0.617 nan 8.280 nan 0.000 0.608 14 S N 0.268 116.116 115.700 0.248 0.000 2.368 14 S HA -0.334 4.136 4.470 -0.000 0.000 0.226 14 S C 2.231 176.929 174.600 0.162 0.000 1.044 14 S CA 1.867 60.149 58.200 0.136 0.000 1.062 14 S CB -1.277 61.983 63.200 0.099 0.000 0.931 14 S HN 0.848 nan 8.310 nan 0.000 0.440 15 S N 1.875 117.789 115.700 0.355 0.000 2.356 15 S HA -0.265 4.205 4.470 -0.000 0.000 0.223 15 S C 2.056 176.739 174.600 0.138 0.000 1.032 15 S CA 1.402 59.740 58.200 0.229 0.000 1.005 15 S CB -1.036 62.312 63.200 0.247 0.000 0.867 15 S HN 0.707 nan 8.310 nan 0.000 0.449 16 H N 2.133 121.138 119.070 -0.108 0.000 2.276 16 H HA 0.134 4.690 4.556 -0.000 0.000 0.301 16 H C 2.410 177.550 175.328 -0.313 0.000 1.073 16 H CA 2.073 57.934 56.048 -0.311 0.000 1.311 16 H CB -0.757 28.571 29.762 -0.723 0.000 1.379 16 H HN 0.463 nan 8.280 nan 0.000 0.494 17 R N 0.073 120.427 120.500 -0.243 0.000 2.154 17 R HA -0.137 4.203 4.340 -0.000 0.000 0.248 17 R C 2.615 178.578 176.300 -0.562 0.000 1.155 17 R CA 1.467 57.292 56.100 -0.458 0.000 0.979 17 R CB -0.336 29.732 30.300 -0.387 0.000 0.869 17 R HN 0.370 nan 8.270 nan 0.000 0.452 18 L N -0.306 120.763 121.223 -0.257 0.000 1.993 18 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 18 L C 2.440 179.222 176.870 -0.146 0.000 1.074 18 L CA 1.513 56.254 54.840 -0.166 0.000 0.746 18 L CB -0.731 41.327 42.059 -0.001 0.000 0.896 18 L HN 0.337 nan 8.230 nan 0.000 0.435 19 A N 0.206 122.989 122.820 -0.060 0.000 1.923 19 A HA -0.359 3.961 4.320 -0.000 0.000 0.222 19 A C 2.151 179.694 177.584 -0.068 0.000 1.258 19 A CA 2.578 54.594 52.037 -0.036 0.000 0.670 19 A CB -1.260 17.718 19.000 -0.037 0.000 0.834 19 A HN 0.513 nan 8.150 nan 0.000 0.470 20 L N -1.104 120.049 121.223 -0.117 0.000 1.971 20 L HA -0.217 4.123 4.340 -0.000 0.000 0.215 20 L C 2.428 179.214 176.870 -0.140 0.000 1.072 20 L CA 2.395 57.149 54.840 -0.144 0.000 0.758 20 L CB -1.109 40.793 42.059 -0.261 0.000 0.889 20 L HN 0.575 nan 8.230 nan 0.000 0.433 21 Y N -0.504 119.605 120.300 -0.318 0.000 2.128 21 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 21 Y C 2.733 178.298 175.900 -0.558 0.000 1.154 21 Y CA 1.145 58.863 58.100 -0.637 0.000 1.149 21 Y CB -0.329 37.379 38.460 -1.254 0.000 0.976 21 Y HN 0.211 nan 8.280 nan 0.000 0.505 22 R N 0.604 120.988 120.500 -0.194 0.000 2.082 22 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 22 R C 1.915 178.268 176.300 0.090 0.000 1.136 22 R CA 2.057 58.214 56.100 0.095 0.000 0.935 22 R CB -0.701 29.683 30.300 0.139 0.000 0.842 22 R HN 0.518 nan 8.270 nan 0.000 0.430 23 N N 0.268 118.992 118.700 0.039 0.000 2.091 23 N HA -0.233 4.507 4.740 -0.000 0.000 0.193 23 N C 1.916 177.462 175.510 0.059 0.000 1.021 23 N CA 1.197 54.274 53.050 0.045 0.000 0.862 23 N CB -0.094 38.409 38.487 0.026 0.000 1.018 23 N HN 0.353 nan 8.380 nan 0.000 0.429 24 Q N 0.822 120.655 119.800 0.054 0.000 2.050 24 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 24 Q C 2.440 178.503 176.000 0.104 0.000 0.980 24 Q CA 1.279 57.126 55.803 0.073 0.000 0.840 24 Q CB -0.332 28.447 28.738 0.067 0.000 0.898 24 Q HN 0.414 nan 8.270 nan 0.000 0.424 25 A N 2.177 125.085 122.820 0.147 0.000 1.881 25 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 25 A C 2.102 179.765 177.584 0.132 0.000 1.215 25 A CA 2.203 54.363 52.037 0.204 0.000 0.648 25 A CB -0.611 18.609 19.000 0.367 0.000 0.832 25 A HN 0.297 nan 8.150 nan 0.000 0.455 26 K N -0.346 120.120 120.400 0.110 0.000 2.020 26 K HA -0.148 4.172 4.320 -0.000 0.000 0.212 26 K C 2.445 179.058 176.600 0.022 0.000 1.050 26 K CA 1.709 58.032 56.287 0.060 0.000 0.929 26 K CB -0.398 32.132 32.500 0.050 0.000 0.714 26 K HN 0.460 nan 8.250 nan 0.000 0.443 27 S N 1.656 117.384 115.700 0.046 0.000 2.369 27 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 27 S C 1.877 176.523 174.600 0.077 0.000 1.043 27 S CA 1.291 59.532 58.200 0.069 0.000 1.074 27 S CB -0.454 62.827 63.200 0.134 0.000 0.962 27 S HN 0.262 nan 8.310 nan 0.000 0.433 28 L N 0.710 121.992 121.223 0.099 0.000 2.013 28 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 28 L C 1.840 178.755 176.870 0.076 0.000 1.073 28 L CA 1.434 56.337 54.840 0.104 0.000 0.753 28 L CB -0.330 41.790 42.059 0.101 0.000 0.890 28 L HN 0.288 nan 8.230 nan 0.000 0.432 29 L N -0.686 120.569 121.223 0.052 0.000 2.622 29 L HA -0.100 4.240 4.340 -0.000 0.000 0.233 29 L C 2.151 179.012 176.870 -0.014 0.000 1.156 29 L CA 1.375 56.236 54.840 0.035 0.000 0.866 29 L CB -0.904 41.180 42.059 0.042 0.000 0.980 29 L HN 0.192 nan 8.230 nan 0.000 0.448 30 T N -2.822 111.676 114.554 -0.094 0.000 2.990 30 T HA 0.089 4.439 4.350 -0.000 0.000 0.249 30 T C 1.272 175.825 174.700 -0.246 0.000 1.039 30 T CA 0.366 62.322 62.100 -0.240 0.000 1.036 30 T CB 0.248 68.828 68.868 -0.480 0.000 0.994 30 T HN 0.272 nan 8.240 nan 0.000 0.489 31 H N -1.088 118.007 119.070 0.042 0.000 3.457 31 H HA 0.350 4.906 4.556 -0.000 0.000 0.255 31 H C 1.940 177.292 175.328 0.039 0.000 1.082 31 H CA 0.608 56.678 56.048 0.036 0.000 1.189 31 H CB 0.737 30.520 29.762 0.034 0.000 1.511 31 H HN 0.420 nan 8.280 nan 0.000 0.527 32 G N 1.533 110.428 108.800 0.158 0.000 2.435 32 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.245 32 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.245 32 G C 0.554 175.520 174.900 0.109 0.000 1.073 32 G CA 0.536 45.707 45.100 0.118 0.000 0.638 32 G HN 0.389 nan 8.290 nan 0.000 0.521 33 R N -0.705 119.862 120.500 0.112 0.000 2.686 33 R HA 0.790 5.130 4.340 -0.000 0.000 0.283 33 R C -1.371 174.977 176.300 0.080 0.000 0.978 33 R CA -0.800 55.346 56.100 0.077 0.000 0.897 33 R CB 2.061 32.392 30.300 0.051 0.000 1.192 33 R HN 0.204 nan 8.270 nan 0.000 0.457 34 I N 0.102 120.710 120.570 0.063 0.000 2.913 34 I HA 0.347 4.517 4.170 -0.000 0.000 0.302 34 I C -1.016 175.122 176.117 0.035 0.000 1.246 34 I CA -0.192 61.141 61.300 0.056 0.000 1.010 34 I CB 2.937 40.987 38.000 0.083 0.000 1.259 34 I HN 0.531 nan 8.210 nan 0.000 0.434 35 T N 4.397 118.965 114.554 0.023 0.000 2.807 35 T HA 0.823 5.173 4.350 -0.000 0.000 0.279 35 T C -0.363 174.348 174.700 0.019 0.000 0.993 35 T CA -0.451 61.660 62.100 0.017 0.000 0.970 35 T CB 1.265 70.137 68.868 0.007 0.000 0.950 35 T HN 0.764 nan 8.240 nan 0.000 0.441 36 T N -1.233 113.332 114.554 0.018 0.000 2.598 36 T HA 0.627 4.977 4.350 -0.000 0.000 0.289 36 T C 0.082 174.788 174.700 0.011 0.000 1.056 36 T CA -0.981 61.128 62.100 0.016 0.000 1.088 36 T CB 0.542 69.423 68.868 0.022 0.000 1.519 36 T HN 0.595 nan 8.240 nan 0.000 0.488 37 T N -0.394 114.165 114.554 0.009 0.000 2.913 37 T HA 0.402 4.752 4.350 -0.000 0.000 0.297 37 T C 1.547 176.250 174.700 0.006 0.000 1.029 37 T CA -0.465 61.638 62.100 0.005 0.000 1.104 37 T CB 0.653 69.522 68.868 0.001 0.000 0.964 37 T HN 0.430 nan 8.240 nan 0.000 0.532 38 V N 3.507 123.423 119.914 0.003 0.000 2.250 38 V HA -0.129 3.990 4.120 -0.000 0.000 0.250 38 V C -0.369 175.727 176.094 0.003 0.000 1.060 38 V CA 1.934 64.236 62.300 0.002 0.000 1.030 38 V CB -1.867 29.956 31.823 -0.000 0.000 0.643 38 V HN 0.755 nan 8.190 nan 0.000 0.445 39 P HA -0.166 nan 4.420 nan 0.000 0.214 39 P C 1.663 178.973 177.300 0.016 0.000 1.163 39 P CA 1.539 64.643 63.100 0.006 0.000 0.889 39 P CB -0.126 31.577 31.700 0.005 0.000 0.790 40 K N -0.686 119.727 120.400 0.022 0.000 2.152 40 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 40 K C 2.054 178.672 176.600 0.032 0.000 1.048 40 K CA 1.544 57.858 56.287 0.045 0.000 0.933 40 K CB -0.599 31.922 32.500 0.036 0.000 0.721 40 K HN 0.086 nan 8.250 nan 0.000 0.447 41 A N 1.806 124.636 122.820 0.016 0.000 1.826 41 A HA -0.161 4.159 4.320 -0.000 0.000 0.214 41 A C 1.953 179.533 177.584 -0.007 0.000 1.212 41 A CA 1.378 53.421 52.037 0.010 0.000 0.605 41 A CB -0.491 18.516 19.000 0.011 0.000 0.861 41 A HN 0.125 nan 8.150 nan 0.000 0.447 42 K N -0.709 119.686 120.400 -0.009 0.000 2.163 42 K HA -0.294 4.026 4.320 -0.000 0.000 0.210 42 K C 2.016 178.593 176.600 -0.039 0.000 1.048 42 K CA 2.174 58.449 56.287 -0.020 0.000 0.928 42 K CB -0.093 32.398 32.500 -0.015 0.000 0.716 42 K HN 0.575 nan 8.250 nan 0.000 0.459 43 E N 0.502 120.673 120.200 -0.049 0.000 2.076 43 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 43 E C 1.758 178.239 176.600 -0.199 0.000 0.979 43 E CA 0.529 56.855 56.400 -0.124 0.000 0.807 43 E CB -0.079 29.560 29.700 -0.101 0.000 0.761 43 E HN 0.202 nan 8.360 nan 0.000 0.454 44 L N 1.003 122.150 121.223 -0.127 0.000 2.013 44 L HA -0.296 4.044 4.340 -0.000 0.000 0.212 44 L C 2.452 179.319 176.870 -0.005 0.000 1.073 44 L CA 2.236 57.029 54.840 -0.078 0.000 0.753 44 L CB -0.446 41.617 42.059 0.008 0.000 0.890 44 L HN 0.240 nan 8.230 nan 0.000 0.432 45 R N -0.366 120.126 120.500 -0.013 0.000 2.143 45 R HA -0.200 4.140 4.340 -0.000 0.000 0.239 45 R C 2.194 178.498 176.300 0.007 0.000 1.126 45 R CA 1.732 57.832 56.100 -0.000 0.000 0.927 45 R CB -1.864 28.422 30.300 -0.023 0.000 0.860 45 R HN 0.327 nan 8.270 nan 0.000 0.433 46 G N 0.552 109.339 108.800 -0.022 0.000 2.513 46 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.219 46 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.219 46 G C 1.356 176.274 174.900 0.030 0.000 1.160 46 G CA 1.012 46.100 45.100 -0.020 0.000 0.767 46 G HN 0.415 nan 8.290 nan 0.000 0.571 47 F N 0.689 120.565 119.950 -0.124 0.000 2.202 47 F HA -0.048 4.479 4.527 -0.000 0.000 0.301 47 F C 2.536 178.347 175.800 0.019 0.000 1.082 47 F CA 1.390 59.341 58.000 -0.083 0.000 1.313 47 F CB 0.129 39.013 39.000 -0.193 0.000 1.024 47 F HN 0.026 nan 8.300 nan 0.000 0.495 48 V N -0.300 119.713 119.914 0.164 0.000 2.599 48 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 48 V C 1.874 177.994 176.094 0.043 0.000 1.046 48 V CA 1.535 63.892 62.300 0.095 0.000 1.065 48 V CB -0.521 31.383 31.823 0.135 0.000 0.703 48 V HN 0.164 nan 8.190 nan 0.000 0.464 49 D N -0.178 120.265 120.400 0.072 0.000 2.177 49 D HA -0.278 4.362 4.640 -0.000 0.000 0.189 49 D C 1.988 178.375 176.300 0.145 0.000 1.002 49 D CA 2.227 56.313 54.000 0.145 0.000 0.845 49 D CB -0.397 40.435 40.800 0.053 0.000 0.960 49 D HN 0.571 nan 8.370 nan 0.000 0.447 50 H N 0.511 119.562 119.070 -0.032 0.000 2.260 50 H HA -0.180 4.376 4.556 -0.000 0.000 0.288 50 H C 2.288 177.580 175.328 -0.060 0.000 1.094 50 H CA 1.931 57.946 56.048 -0.056 0.000 1.197 50 H CB -0.846 28.821 29.762 -0.159 0.000 1.346 50 H HN 0.115 nan 8.280 nan 0.000 0.486 51 L N -0.334 120.763 121.223 -0.210 0.000 2.010 51 L HA -0.283 4.057 4.340 -0.000 0.000 0.219 51 L C 2.633 179.353 176.870 -0.249 0.000 1.077 51 L CA 1.734 56.415 54.840 -0.264 0.000 0.773 51 L CB -0.668 41.295 42.059 -0.160 0.000 0.892 51 L HN 0.388 nan 8.230 nan 0.000 0.436 52 I N -0.812 119.643 120.570 -0.192 0.000 2.053 52 I HA -0.437 3.733 4.170 -0.000 0.000 0.236 52 I C 2.505 178.413 176.117 -0.349 0.000 1.038 52 I CA 2.008 63.132 61.300 -0.294 0.000 1.304 52 I CB -1.724 36.032 38.000 -0.406 0.000 1.023 52 I HN 0.467 nan 8.210 nan 0.000 0.395 53 H N 0.861 119.722 119.070 -0.349 0.000 2.400 53 H HA -0.205 4.351 4.556 -0.000 0.000 0.295 53 H C 2.221 177.387 175.328 -0.271 0.000 1.118 53 H CA 1.595 57.496 56.048 -0.245 0.000 1.256 53 H CB 0.283 30.036 29.762 -0.015 0.000 1.365 53 H HN 0.154 nan 8.280 nan 0.000 0.502 54 L N 0.227 121.267 121.223 -0.304 0.000 2.027 54 L HA -0.109 4.231 4.340 -0.000 0.000 0.206 54 L C 2.967 179.594 176.870 -0.405 0.000 1.074 54 L CA 1.544 56.196 54.840 -0.314 0.000 0.745 54 L CB -1.725 40.150 42.059 -0.307 0.000 0.898 54 L HN 0.253 nan 8.230 nan 0.000 0.433 55 A N -0.606 121.816 122.820 -0.663 0.000 2.121 55 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 55 A C 2.353 179.475 177.584 -0.771 0.000 1.154 55 A CA 1.455 52.669 52.037 -1.372 0.000 0.679 55 A CB -0.349 17.751 19.000 -1.499 0.000 0.795 55 A HN 0.268 nan 8.150 nan 0.000 0.458 56 K N 0.395 120.482 120.400 -0.521 0.000 2.002 56 K HA -0.068 4.252 4.320 -0.000 0.000 0.209 56 K C 1.056 177.478 176.600 -0.296 0.000 1.048 56 K CA 0.917 56.966 56.287 -0.397 0.000 0.930 56 K CB -0.166 32.039 32.500 -0.492 0.000 0.714 56 K HN 0.514 nan 8.250 nan 0.000 0.438 57 R N -1.333 118.996 120.500 -0.285 0.000 2.827 57 R HA 0.085 4.425 4.340 -0.000 0.000 0.269 57 R C 1.185 177.448 176.300 -0.062 0.000 1.048 57 R CA 0.524 56.542 56.100 -0.137 0.000 1.173 57 R CB 0.297 30.545 30.300 -0.088 0.000 1.070 57 R HN 0.440 nan 8.270 nan 0.000 0.498 58 G N 0.433 109.261 108.800 0.047 0.000 2.848 58 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.213 58 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.213 58 G C -0.155 174.884 174.900 0.232 0.000 1.101 58 G CA -0.290 44.918 45.100 0.181 0.000 0.778 58 G HN 0.761 nan 8.290 nan 0.000 0.536 59 D N 1.056 121.541 120.400 0.141 0.000 2.515 59 D HA -0.108 4.532 4.640 -0.000 0.000 0.232 59 D C 1.683 178.044 176.300 0.101 0.000 1.157 59 D CA -0.372 53.693 54.000 0.107 0.000 0.871 59 D CB 1.500 42.365 40.800 0.108 0.000 1.200 59 D HN 0.084 nan 8.370 nan 0.000 0.466 60 L N 1.309 122.559 121.223 0.046 0.000 2.261 60 L HA -0.228 4.112 4.340 -0.000 0.000 0.216 60 L C 2.226 179.139 176.870 0.071 0.000 1.114 60 L CA 1.598 56.438 54.840 -0.000 0.000 0.777 60 L CB -0.625 41.428 42.059 -0.009 0.000 0.910 60 L HN 0.593 nan 8.230 nan 0.000 0.440 61 H N -0.555 118.515 119.070 0.001 0.000 2.299 61 H HA -0.151 4.405 4.556 -0.000 0.000 0.302 61 H C 2.166 177.518 175.328 0.041 0.000 1.078 61 H CA 1.115 57.172 56.048 0.015 0.000 1.323 61 H CB 0.208 29.982 29.762 0.020 0.000 1.381 61 H HN 0.551 nan 8.280 nan 0.000 0.498 62 A N 1.428 124.300 122.820 0.087 0.000 1.884 62 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 62 A C 2.435 180.123 177.584 0.173 0.000 1.197 62 A CA 1.962 54.059 52.037 0.100 0.000 0.637 62 A CB -0.859 18.277 19.000 0.226 0.000 0.827 62 A HN 0.449 nan 8.150 nan 0.000 0.450 63 R N -0.803 119.751 120.500 0.091 0.000 2.103 63 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 63 R C 2.558 178.817 176.300 -0.069 0.000 1.132 63 R CA 2.032 58.022 56.100 -0.185 0.000 0.925 63 R CB -0.313 29.711 30.300 -0.461 0.000 0.842 63 R HN 0.570 nan 8.270 nan 0.000 0.430 64 R N -0.024 120.441 120.500 -0.058 0.000 2.103 64 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 64 R C 2.319 178.592 176.300 -0.044 0.000 1.142 64 R CA 1.449 57.529 56.100 -0.034 0.000 0.960 64 R CB -0.480 29.830 30.300 0.017 0.000 0.858 64 R HN 0.158 nan 8.270 nan 0.000 0.439 65 L N 0.098 121.256 121.223 -0.108 0.000 1.976 65 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 65 L C 2.318 179.161 176.870 -0.045 0.000 1.071 65 L CA 1.504 56.274 54.840 -0.116 0.000 0.746 65 L CB -0.751 41.172 42.059 -0.226 0.000 0.890 65 L HN -0.031 nan 8.230 nan 0.000 0.432 66 V N -0.674 119.229 119.914 -0.019 0.000 2.469 66 V HA -0.275 3.845 4.120 -0.000 0.000 0.251 66 V C 2.394 178.508 176.094 0.034 0.000 1.064 66 V CA 0.933 63.241 62.300 0.013 0.000 1.066 66 V CB -0.527 31.367 31.823 0.118 0.000 0.667 66 V HN 0.306 nan 8.190 nan 0.000 0.461 67 L N -0.174 121.063 121.223 0.023 0.000 2.353 67 L HA -0.093 4.247 4.340 -0.000 0.000 0.220 67 L C 2.435 179.323 176.870 0.030 0.000 1.133 67 L CA 1.677 56.528 54.840 0.018 0.000 0.798 67 L CB -1.155 40.898 42.059 -0.010 0.000 0.922 67 L HN 0.350 nan 8.230 nan 0.000 0.445 68 R N -1.048 119.472 120.500 0.032 0.000 2.119 68 R HA -0.070 4.270 4.340 -0.000 0.000 0.222 68 R C 1.545 177.895 176.300 0.083 0.000 1.088 68 R CA 0.932 57.062 56.100 0.050 0.000 0.984 68 R CB 0.044 30.372 30.300 0.047 0.000 0.884 68 R HN 0.393 nan 8.270 nan 0.000 0.447 69 D N 0.739 121.196 120.400 0.096 0.000 2.278 69 D HA 0.027 4.667 4.640 -0.000 0.000 0.228 69 D C 0.865 177.260 176.300 0.158 0.000 1.020 69 D CA 0.516 54.619 54.000 0.171 0.000 0.922 69 D CB -0.254 40.656 40.800 0.185 0.000 1.051 69 D HN -0.005 nan 8.370 nan 0.000 0.452 70 L N 0.991 122.291 121.223 0.128 0.000 2.483 70 L HA 0.059 4.399 4.340 -0.000 0.000 0.275 70 L C 1.266 178.178 176.870 0.071 0.000 1.220 70 L CA 0.104 55.004 54.840 0.100 0.000 0.833 70 L CB 0.300 42.410 42.059 0.084 0.000 1.102 70 L HN -0.031 nan 8.230 nan 0.000 0.490 71 Q N 0.051 119.884 119.800 0.054 0.000 2.322 71 Q HA 0.052 4.392 4.340 -0.000 0.000 0.250 71 Q C -0.207 175.807 176.000 0.023 0.000 0.853 71 Q CA 0.020 55.846 55.803 0.038 0.000 0.951 71 Q CB 0.534 29.294 28.738 0.036 0.000 1.114 71 Q HN 0.671 nan 8.270 nan 0.000 0.523 72 D N -0.203 120.211 120.400 0.023 0.000 2.339 72 D HA 0.027 4.667 4.640 -0.000 0.000 0.256 72 D C 1.030 177.334 176.300 0.006 0.000 1.214 72 D CA 0.053 54.060 54.000 0.012 0.000 0.877 72 D CB 1.317 42.124 40.800 0.011 0.000 1.111 72 D HN -0.021 nan 8.370 nan 0.000 0.478 73 V N 4.676 124.586 119.914 -0.006 0.000 2.231 73 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 73 V C 2.397 178.482 176.094 -0.016 0.000 1.054 73 V CA 1.767 64.054 62.300 -0.022 0.000 1.015 73 V CB -0.725 31.080 31.823 -0.029 0.000 0.638 73 V HN 0.545 nan 8.190 nan 0.000 0.444 74 K N -0.052 120.343 120.400 -0.010 0.000 2.052 74 K HA -0.230 4.090 4.320 -0.000 0.000 0.215 74 K C 2.057 178.661 176.600 0.007 0.000 1.053 74 K CA 1.809 58.093 56.287 -0.004 0.000 0.934 74 K CB -0.941 31.557 32.500 -0.003 0.000 0.717 74 K HN 0.310 nan 8.250 nan 0.000 0.450 75 L N 0.480 121.709 121.223 0.010 0.000 2.012 75 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 75 L C 2.052 178.952 176.870 0.050 0.000 1.073 75 L CA 1.738 56.590 54.840 0.021 0.000 0.748 75 L CB -0.974 41.096 42.059 0.017 0.000 0.891 75 L HN 0.097 nan 8.230 nan 0.000 0.431 76 V N 0.410 120.357 119.914 0.056 0.000 2.392 76 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 76 V C 2.794 178.974 176.094 0.143 0.000 1.059 76 V CA 1.607 63.975 62.300 0.114 0.000 1.051 76 V CB -0.644 31.209 31.823 0.049 0.000 0.658 76 V HN 0.457 nan 8.190 nan 0.000 0.455 77 R N 0.115 120.642 120.500 0.044 0.000 2.132 77 R HA -0.275 4.065 4.340 -0.000 0.000 0.233 77 R C 2.479 178.840 176.300 0.102 0.000 1.125 77 R CA 2.355 58.483 56.100 0.047 0.000 0.914 77 R CB -0.533 29.771 30.300 0.007 0.000 0.845 77 R HN 0.446 nan 8.270 nan 0.000 0.431 78 K N 0.889 121.328 120.400 0.065 0.000 2.077 78 K HA -0.220 4.100 4.320 -0.000 0.000 0.213 78 K C 2.172 178.815 176.600 0.072 0.000 1.051 78 K CA 1.646 57.964 56.287 0.052 0.000 0.929 78 K CB -0.321 32.196 32.500 0.029 0.000 0.715 78 K HN 0.183 nan 8.250 nan 0.000 0.451 79 L N 0.217 121.503 121.223 0.106 0.000 1.990 79 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 79 L C 2.224 179.112 176.870 0.029 0.000 1.072 79 L CA 1.927 56.811 54.840 0.073 0.000 0.755 79 L CB -0.438 41.692 42.059 0.118 0.000 0.889 79 L HN 0.275 nan 8.230 nan 0.000 0.432 80 F N 0.343 120.270 119.950 -0.038 0.000 2.074 80 F HA -0.216 4.311 4.527 -0.000 0.000 0.293 80 F C 2.480 178.255 175.800 -0.043 0.000 1.116 80 F CA 1.471 59.444 58.000 -0.045 0.000 1.212 80 F CB -0.306 38.668 39.000 -0.043 0.000 0.998 80 F HN 0.177 nan 8.300 nan 0.000 0.471 81 D N -0.077 120.418 120.400 0.157 0.000 2.103 81 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 81 D C 1.960 178.270 176.300 0.016 0.000 0.978 81 D CA 1.432 55.473 54.000 0.069 0.000 0.829 81 D CB -0.464 40.367 40.800 0.052 0.000 0.981 81 D HN 0.388 nan 8.370 nan 0.000 0.464 82 E N -0.008 120.197 120.200 0.009 0.000 2.079 82 E HA 0.029 4.379 4.350 -0.000 0.000 0.191 82 E C 2.282 178.848 176.600 -0.056 0.000 0.961 82 E CA 0.035 56.422 56.400 -0.021 0.000 0.823 82 E CB 0.353 30.047 29.700 -0.010 0.000 0.789 82 E HN 0.098 nan 8.360 nan 0.000 0.459 83 I N 1.712 122.257 120.570 -0.041 0.000 2.094 83 I HA -0.185 3.985 4.170 -0.000 0.000 0.234 83 I C 2.673 178.726 176.117 -0.108 0.000 1.063 83 I CA 1.150 62.417 61.300 -0.055 0.000 1.328 83 I CB -1.519 36.490 38.000 0.016 0.000 1.058 83 I HN 0.041 nan 8.210 nan 0.000 0.400 84 A N 2.175 124.931 122.820 -0.107 0.000 1.916 84 A HA -0.245 4.075 4.320 -0.000 0.000 0.224 84 A C 0.242 177.742 177.584 -0.140 0.000 1.366 84 A CA 3.050 54.995 52.037 -0.153 0.000 0.692 84 A CB -2.523 16.310 19.000 -0.278 0.000 0.841 84 A HN 0.335 nan 8.150 nan 0.000 0.480 85 P HA -0.175 nan 4.420 nan 0.000 0.216 85 P C 1.345 178.534 177.300 -0.186 0.000 1.153 85 P CA 1.640 64.665 63.100 -0.126 0.000 0.858 85 P CB -0.254 31.389 31.700 -0.095 0.000 0.789 86 R N -1.962 118.348 120.500 -0.317 0.000 2.198 86 R HA -0.227 4.113 4.340 -0.000 0.000 0.258 86 R C 2.060 178.083 176.300 -0.461 0.000 1.173 86 R CA 1.714 57.528 56.100 -0.478 0.000 0.991 86 R CB -0.791 29.028 30.300 -0.800 0.000 0.879 86 R HN 0.352 nan 8.270 nan 0.000 0.460 87 Y N -1.313 118.959 120.300 -0.046 0.000 2.265 87 Y HA 0.090 4.640 4.550 -0.000 0.000 0.290 87 Y C 2.112 178.022 175.900 0.016 0.000 1.137 87 Y CA -0.032 58.068 58.100 0.000 0.000 1.147 87 Y CB -0.585 37.818 38.460 -0.095 0.000 1.104 87 Y HN -0.120 nan 8.280 nan 0.000 0.514 88 R N 0.450 121.006 120.500 0.093 0.000 2.287 88 R HA -0.371 3.969 4.340 -0.000 0.000 0.110 88 R C 1.026 177.378 176.300 0.086 0.000 0.735 88 R CA 2.740 58.866 56.100 0.043 0.000 0.209 88 R CB -1.576 28.722 30.300 -0.003 0.000 0.581 88 R HN 0.389 nan 8.270 nan 0.000 0.228 89 D N 0.380 120.832 120.400 0.086 0.000 2.348 89 D HA -0.033 4.607 4.640 -0.000 0.000 0.216 89 D C 0.821 177.198 176.300 0.128 0.000 0.970 89 D CA 0.420 54.472 54.000 0.086 0.000 0.889 89 D CB -0.230 40.604 40.800 0.058 0.000 0.912 89 D HN 0.259 nan 8.370 nan 0.000 0.524 90 R N 1.393 122.020 120.500 0.211 0.000 2.265 90 R HA 0.138 4.478 4.340 -0.000 0.000 0.314 90 R C -0.079 176.376 176.300 0.258 0.000 1.053 90 R CA -0.230 56.014 56.100 0.241 0.000 0.931 90 R CB 0.601 31.119 30.300 0.363 0.000 1.024 90 R HN -0.092 nan 8.270 nan 0.000 0.457 91 Q N 3.577 123.441 119.800 0.107 0.000 2.681 91 Q HA 0.225 4.565 4.340 -0.000 0.000 0.222 91 Q C -0.251 175.665 176.000 -0.140 0.000 1.258 91 Q CA 0.340 56.182 55.803 0.064 0.000 1.014 91 Q CB 0.559 29.318 28.738 0.035 0.000 1.384 91 Q HN 0.974 nan 8.270 nan 0.000 0.570 92 G N 1.139 109.709 108.800 -0.383 0.000 2.855 92 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.352 92 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.352 92 G C 0.414 174.697 174.900 -1.029 0.000 1.415 92 G CA -0.338 44.153 45.100 -1.016 0.000 0.871 92 G HN 1.398 nan 8.290 nan 0.000 0.543 93 G N -1.881 106.398 108.800 -0.868 0.000 2.256 93 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.272 93 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.272 93 G C 0.522 175.130 174.900 -0.487 0.000 1.076 93 G CA 1.048 45.850 45.100 -0.497 0.000 0.882 93 G HN 1.749 nan 8.290 nan 0.000 0.497 94 Y N -0.094 120.040 120.300 -0.277 0.000 2.519 94 Y HA 0.421 4.971 4.550 -0.000 0.000 0.311 94 Y C 1.630 177.351 175.900 -0.299 0.000 1.207 94 Y CA 0.795 58.575 58.100 -0.534 0.000 1.289 94 Y CB 0.500 38.472 38.460 -0.813 0.000 1.059 94 Y HN 0.344 nan 8.280 nan 0.000 0.507 95 T N 0.344 114.847 114.554 -0.085 0.000 2.932 95 T HA 0.491 4.841 4.350 -0.000 0.000 0.318 95 T C -1.642 173.045 174.700 -0.022 0.000 1.265 95 T CA -0.866 61.222 62.100 -0.020 0.000 1.036 95 T CB 1.602 70.466 68.868 -0.007 0.000 1.209 95 T HN 0.238 nan 8.240 nan 0.000 0.484 96 R N 2.749 123.253 120.500 0.006 0.000 2.686 96 R HA 0.808 5.148 4.340 -0.000 0.000 0.283 96 R C -1.975 174.330 176.300 0.007 0.000 0.978 96 R CA -0.615 55.486 56.100 0.002 0.000 0.897 96 R CB 1.931 32.241 30.300 0.015 0.000 1.192 96 R HN 0.461 nan 8.270 nan 0.000 0.457 97 V N 5.803 125.716 119.914 -0.001 0.000 2.487 97 V HA 0.496 4.616 4.120 -0.000 0.000 0.298 97 V C -0.750 175.345 176.094 0.002 0.000 1.028 97 V CA -0.664 61.638 62.300 0.002 0.000 0.860 97 V CB 1.764 33.585 31.823 -0.004 0.000 0.991 97 V HN 0.619 nan 8.190 nan 0.000 0.427 98 L N 5.249 126.475 121.223 0.006 0.000 2.410 98 L HA 0.563 4.903 4.340 -0.000 0.000 0.270 98 L C -0.109 176.763 176.870 0.004 0.000 0.983 98 L CA -0.803 54.039 54.840 0.004 0.000 0.822 98 L CB 2.198 44.261 42.059 0.007 0.000 1.285 98 L HN 0.464 nan 8.230 nan 0.000 0.409 99 K N 3.414 123.815 120.400 0.002 0.000 2.379 99 K HA 0.327 4.647 4.320 -0.000 0.000 0.284 99 K C -0.781 175.820 176.600 0.002 0.000 1.044 99 K CA -0.730 55.558 56.287 0.001 0.000 0.974 99 K CB 0.994 33.494 32.500 -0.000 0.000 0.962 99 K HN 0.207 nan 8.250 nan 0.000 0.474 100 L N 2.298 123.523 121.223 0.002 0.000 2.350 100 L HA 0.233 4.573 4.340 -0.000 0.000 0.275 100 L C 0.784 177.655 176.870 0.001 0.000 1.099 100 L CA -0.199 54.643 54.840 0.002 0.000 0.808 100 L CB 0.683 42.743 42.059 0.002 0.000 1.149 100 L HN 0.741 nan 8.230 nan 0.000 0.442 101 A N 3.025 125.845 122.820 0.001 0.000 2.366 101 A HA 0.497 4.817 4.320 -0.000 0.000 0.249 101 A C -0.049 177.535 177.584 0.000 0.000 1.084 101 A CA -0.097 51.940 52.037 0.000 0.000 0.794 101 A CB -0.024 18.976 19.000 0.000 0.000 1.034 101 A HN 0.828 nan 8.150 nan 0.000 0.491 102 E N -1.265 118.935 120.200 -0.000 0.000 7.835 102 E HA -0.112 4.238 4.350 -0.000 0.000 0.463 102 E C -0.923 175.676 176.600 -0.001 0.000 0.612 102 E CA 0.517 56.917 56.400 -0.001 0.000 1.100 102 E CB -0.327 29.372 29.700 -0.001 0.000 0.976 102 E HN 0.890 nan 8.360 nan 0.000 0.262 103 R N 1.201 121.701 120.500 -0.001 0.000 2.808 103 R HA 0.677 5.017 4.340 -0.000 0.000 0.272 103 R C -0.895 175.404 176.300 -0.001 0.000 0.995 103 R CA -1.335 54.765 56.100 -0.001 0.000 0.917 103 R CB 0.858 31.157 30.300 -0.001 0.000 1.217 103 R HN 0.264 nan 8.270 nan 0.000 0.471 104 R N 1.316 121.816 120.500 -0.001 0.000 2.526 104 R HA -0.073 4.267 4.340 -0.000 0.000 0.319 104 R C -0.217 176.083 176.300 -0.001 0.000 0.888 104 R CA 0.528 56.628 56.100 -0.001 0.000 1.127 104 R CB 0.126 30.425 30.300 -0.001 0.000 0.888 104 R HN 0.391 nan 8.270 nan 0.000 0.410 105 R N 2.849 123.348 120.500 -0.001 0.000 2.878 105 R HA 0.145 4.485 4.340 -0.000 0.000 0.239 105 R C 0.848 177.148 176.300 -0.001 0.000 1.515 105 R CA 0.484 56.583 56.100 -0.001 0.000 1.210 105 R CB 0.367 30.666 30.300 -0.001 0.000 1.209 105 R HN 0.940 nan 8.270 nan 0.000 0.610 106 G N 1.304 110.103 108.800 -0.001 0.000 4.258 106 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.208 106 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.208 106 G C 0.069 174.968 174.900 -0.001 0.000 0.777 106 G CA 0.179 45.278 45.100 -0.001 0.000 0.836 106 G HN 0.581 nan 8.290 nan 0.000 0.499 107 D N -1.702 118.696 120.400 -0.002 0.000 2.649 107 D HA 0.177 4.817 4.640 -0.000 0.000 0.507 107 D C 1.306 177.604 176.300 -0.003 0.000 1.091 107 D CA 0.962 54.960 54.000 -0.003 0.000 1.076 107 D CB -1.070 39.728 40.800 -0.003 0.000 1.647 107 D HN 1.476 nan 8.370 nan 0.000 0.356 108 G N 0.723 109.522 108.800 -0.002 0.000 2.249 108 G HA2 0.007 3.967 3.960 -0.000 0.000 0.273 108 G HA3 0.007 3.967 3.960 -0.000 0.000 0.273 108 G C 0.574 175.473 174.900 -0.003 0.000 1.036 108 G CA 0.387 45.485 45.100 -0.002 0.000 0.824 108 G HN 1.180 nan 8.290 nan 0.000 0.504 109 A N 1.033 123.851 122.820 -0.003 0.000 2.451 109 A HA 0.618 4.938 4.320 -0.000 0.000 0.266 109 A C -1.068 176.514 177.584 -0.002 0.000 1.119 109 A CA -0.805 51.230 52.037 -0.003 0.000 0.786 109 A CB 0.438 19.436 19.000 -0.004 0.000 1.061 109 A HN 0.308 nan 8.150 nan 0.000 0.503 110 P HA 0.253 nan 4.420 nan 0.000 0.276 110 P C -0.594 176.706 177.300 0.000 0.000 1.243 110 P CA 0.272 63.372 63.100 -0.001 0.000 0.768 110 P CB 0.717 32.416 31.700 -0.001 0.000 0.856 111 L N 2.597 123.821 121.223 0.001 0.000 2.365 111 L HA 0.847 5.187 4.340 -0.000 0.000 0.267 111 L C 0.618 177.490 176.870 0.003 0.000 1.033 111 L CA -0.881 53.961 54.840 0.002 0.000 0.802 111 L CB 1.365 43.426 42.059 0.002 0.000 1.267 111 L HN 0.410 nan 8.230 nan 0.000 0.457 112 A N 0.858 123.681 122.820 0.006 0.000 2.606 112 A HA 0.694 5.014 4.320 -0.000 0.000 0.293 112 A C -1.675 175.916 177.584 0.011 0.000 1.082 112 A CA -0.509 51.532 52.037 0.007 0.000 0.685 112 A CB 1.476 20.480 19.000 0.006 0.000 1.284 112 A HN 0.400 nan 8.150 nan 0.000 0.408 113 L N 0.892 122.122 121.223 0.012 0.000 2.326 113 L HA 0.571 4.911 4.340 -0.000 0.000 0.278 113 L C -0.490 176.393 176.870 0.021 0.000 1.092 113 L CA 0.128 54.978 54.840 0.017 0.000 0.810 113 L CB 1.595 43.664 42.059 0.016 0.000 1.153 113 L HN 0.423 nan 8.230 nan 0.000 0.439 114 V N 4.067 123.999 119.914 0.030 0.000 2.305 114 V HA 0.375 4.495 4.120 -0.000 0.000 0.275 114 V C -0.071 176.053 176.094 0.049 0.000 1.020 114 V CA -0.785 61.537 62.300 0.037 0.000 0.811 114 V CB 1.084 32.931 31.823 0.040 0.000 1.031 114 V HN 0.695 nan 8.190 nan 0.000 0.439 115 E N 2.348 122.576 120.200 0.047 0.000 2.277 115 E HA 0.475 4.825 4.350 -0.000 0.000 0.274 115 E C 0.577 177.221 176.600 0.073 0.000 1.022 115 E CA -0.399 56.037 56.400 0.060 0.000 0.853 115 E CB 1.734 31.466 29.700 0.053 0.000 1.086 115 E HN 0.525 nan 8.360 nan 0.000 0.397 116 L N 2.012 123.295 121.223 0.099 0.000 1.899 116 L HA 0.061 4.401 4.340 -0.000 0.000 0.220 116 L C -0.085 176.878 176.870 0.156 0.000 1.091 116 L CA 0.845 55.765 54.840 0.134 0.000 0.781 116 L CB 0.164 42.330 42.059 0.179 0.000 0.886 116 L HN 0.338 nan 8.230 nan 0.000 0.430 117 V N -0.844 119.199 119.914 0.216 0.000 2.567 117 V HA 0.092 4.212 4.120 -0.000 0.000 0.248 117 V C -1.417 174.833 176.094 0.261 0.000 1.849 117 V CA -0.608 61.825 62.300 0.222 0.000 0.767 117 V CB 1.679 33.629 31.823 0.212 0.000 1.318 117 V HN 0.466 nan 8.190 nan 0.000 0.499 118 E N 0.000 120.288 120.200 0.147 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.467 56.400 0.112 0.000 0.976 118 E CB 0.000 29.728 29.700 0.046 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440