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 2wdi_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 0.000 176.278 176.300 -0.037 0.000 0.893 2 R CA 0.000 56.001 56.100 -0.164 0.000 0.921 2 R CB 0.000 30.207 30.300 -0.155 0.000 0.687 3 H N -0.262 118.809 119.070 0.001 0.000 3.547 3 H HA 0.474 5.030 4.556 0.000 0.000 0.202 3 H C 0.742 176.071 175.328 0.003 0.000 1.614 3 H CA -0.152 55.897 56.048 0.002 0.000 1.663 3 H CB 0.129 29.892 29.762 0.002 0.000 1.038 3 H HN 0.442 nan 8.280 nan 0.000 0.903 4 L N -0.738 120.589 121.223 0.172 0.000 5.081 4 L HA -0.272 4.068 4.340 0.000 0.000 0.423 4 L C -0.002 176.899 176.870 0.051 0.000 1.019 4 L CA 1.059 55.950 54.840 0.084 0.000 1.223 4 L CB -1.024 41.074 42.059 0.065 0.000 1.940 4 L HN 0.511 nan 8.230 nan 0.000 0.675 5 K N 1.614 122.044 120.400 0.049 0.000 2.878 5 K HA 0.193 4.513 4.320 0.000 0.000 0.242 5 K C 0.706 177.320 176.600 0.023 0.000 0.985 5 K CA 0.618 56.924 56.287 0.031 0.000 1.168 5 K CB -0.267 32.251 32.500 0.029 0.000 0.993 5 K HN 0.695 nan 8.250 nan 0.000 0.476 6 S N -2.601 113.114 115.700 0.024 0.000 2.685 6 S HA 0.599 5.069 4.470 0.000 0.000 0.282 6 S C 0.254 174.865 174.600 0.018 0.000 1.159 6 S CA -1.029 57.181 58.200 0.017 0.000 0.833 6 S CB 0.766 63.973 63.200 0.011 0.000 1.151 6 S HN 0.135 nan 8.310 nan 0.000 0.485 7 G N 2.117 110.926 108.800 0.016 0.000 2.113 7 G HA2 0.124 4.084 3.960 0.000 0.000 0.263 7 G HA3 0.124 4.084 3.960 0.000 0.000 0.263 7 G C 0.529 175.445 174.900 0.028 0.000 0.954 7 G CA -0.024 45.089 45.100 0.021 0.000 0.996 7 G HN 0.625 nan 8.290 nan 0.000 0.381 8 R N 1.523 122.039 120.500 0.026 0.000 2.491 8 R HA -0.165 4.175 4.340 0.000 0.000 0.294 8 R C 1.433 177.757 176.300 0.041 0.000 0.978 8 R CA 0.918 57.035 56.100 0.029 0.000 1.074 8 R CB 0.098 30.410 30.300 0.021 0.000 0.882 8 R HN 0.912 nan 8.270 nan 0.000 0.433 9 K N 0.627 121.049 120.400 0.037 0.000 2.534 9 K HA -0.106 4.214 4.320 0.000 0.000 0.270 9 K C -0.120 176.513 176.600 0.056 0.000 0.977 9 K CA 0.714 57.024 56.287 0.039 0.000 0.952 9 K CB 0.076 32.595 32.500 0.032 0.000 0.881 9 K HN 0.504 nan 8.250 nan 0.000 0.519 10 L N 0.798 122.039 121.223 0.030 0.000 3.535 10 L HA 0.110 4.450 4.340 0.000 0.000 0.231 10 L C -1.213 175.632 176.870 -0.042 0.000 0.986 10 L CA -0.552 54.290 54.840 0.003 0.000 1.318 10 L CB 1.085 43.142 42.059 -0.003 0.000 1.793 10 L HN 0.717 nan 8.230 nan 0.000 0.685 11 N N 4.027 122.685 118.700 -0.070 0.000 2.558 11 N HA 0.715 5.455 4.740 0.000 0.000 0.242 11 N C -0.418 174.973 175.510 -0.199 0.000 0.979 11 N CA -0.020 52.971 53.050 -0.100 0.000 0.931 11 N CB 1.274 39.718 38.487 -0.072 0.000 1.122 11 N HN 0.735 nan 8.380 nan 0.000 0.508 12 R N 0.326 120.697 120.500 -0.215 0.000 3.972 12 R HA -0.002 4.338 4.340 0.000 0.000 0.254 12 R C -1.547 174.644 176.300 -0.181 0.000 0.868 12 R CA -0.714 55.169 56.100 -0.362 0.000 0.723 12 R CB -0.034 29.819 30.300 -0.746 0.000 1.809 12 R HN 0.735 nan 8.270 nan 0.000 0.425 13 H N -0.705 118.292 119.070 -0.121 0.000 2.865 13 H HA 0.534 5.091 4.556 0.000 0.000 0.372 13 H C 0.731 176.035 175.328 -0.041 0.000 1.173 13 H CA -0.270 55.746 56.048 -0.053 0.000 1.147 13 H CB 1.460 31.213 29.762 -0.015 0.000 1.805 13 H HN 0.654 nan 8.280 nan 0.000 0.553 14 S N 1.650 117.464 115.700 0.190 0.000 2.327 14 S HA -0.386 4.084 4.470 0.000 0.000 0.374 14 S C 2.179 176.845 174.600 0.109 0.000 1.025 14 S CA 3.017 61.280 58.200 0.105 0.000 2.076 14 S CB -1.704 61.545 63.200 0.082 0.000 1.611 14 S HN 1.200 nan 8.310 nan 0.000 0.473 15 S N 1.560 117.379 115.700 0.199 0.000 2.413 15 S HA -0.349 4.121 4.470 0.000 0.000 0.237 15 S C 1.932 176.555 174.600 0.038 0.000 1.044 15 S CA 1.863 60.136 58.200 0.122 0.000 1.024 15 S CB -1.348 61.942 63.200 0.150 0.000 0.829 15 S HN 0.788 nan 8.310 nan 0.000 0.475 16 H N 2.306 121.259 119.070 -0.194 0.000 2.265 16 H HA 0.106 4.662 4.556 0.000 0.000 0.305 16 H C 2.443 177.562 175.328 -0.348 0.000 1.054 16 H CA 2.092 57.908 56.048 -0.387 0.000 1.296 16 H CB -0.804 28.462 29.762 -0.827 0.000 1.395 16 H HN 0.461 nan 8.280 nan 0.000 0.502 17 R N 0.723 121.099 120.500 -0.208 0.000 2.162 17 R HA -0.166 4.174 4.340 0.000 0.000 0.245 17 R C 2.657 178.588 176.300 -0.616 0.000 1.129 17 R CA 2.240 58.071 56.100 -0.449 0.000 0.940 17 R CB -0.902 29.154 30.300 -0.406 0.000 0.875 17 R HN 0.411 nan 8.270 nan 0.000 0.437 18 L N 0.084 121.083 121.223 -0.374 0.000 2.013 18 L HA -0.155 4.185 4.340 0.000 0.000 0.212 18 L C 2.119 178.857 176.870 -0.220 0.000 1.073 18 L CA 2.616 57.289 54.840 -0.278 0.000 0.753 18 L CB -1.440 40.569 42.059 -0.084 0.000 0.890 18 L HN 0.448 nan 8.230 nan 0.000 0.432 19 A N -0.238 122.494 122.820 -0.146 0.000 2.015 19 A HA -0.164 4.156 4.320 0.000 0.000 0.219 19 A C 2.174 179.696 177.584 -0.104 0.000 1.163 19 A CA 1.343 53.322 52.037 -0.097 0.000 0.646 19 A CB -0.621 18.323 19.000 -0.093 0.000 0.806 19 A HN 0.552 nan 8.150 nan 0.000 0.448 20 L N -0.769 120.371 121.223 -0.138 0.000 1.994 20 L HA -0.158 4.182 4.340 0.000 0.000 0.208 20 L C 2.252 179.101 176.870 -0.035 0.000 1.071 20 L CA 1.968 56.763 54.840 -0.075 0.000 0.745 20 L CB -1.264 40.734 42.059 -0.101 0.000 0.892 20 L HN 0.537 nan 8.230 nan 0.000 0.431 21 Y N -0.151 119.973 120.300 -0.293 0.000 2.151 21 Y HA -0.296 4.254 4.550 0.000 0.000 0.284 21 Y C 2.734 178.335 175.900 -0.498 0.000 1.166 21 Y CA 1.078 58.846 58.100 -0.554 0.000 1.163 21 Y CB -0.257 37.551 38.460 -1.085 0.000 0.974 21 Y HN 0.262 nan 8.280 nan 0.000 0.511 22 R N 0.401 120.802 120.500 -0.164 0.000 2.066 22 R HA -0.152 4.188 4.340 0.000 0.000 0.232 22 R C 1.829 178.163 176.300 0.058 0.000 1.131 22 R CA 1.674 57.806 56.100 0.053 0.000 0.955 22 R CB -0.622 29.734 30.300 0.094 0.000 0.851 22 R HN 0.524 nan 8.270 nan 0.000 0.432 23 N N 0.460 119.171 118.700 0.018 0.000 2.205 23 N HA -0.196 4.544 4.740 0.000 0.000 0.186 23 N C 1.882 177.418 175.510 0.043 0.000 1.015 23 N CA 0.967 54.032 53.050 0.026 0.000 0.862 23 N CB 0.016 38.507 38.487 0.006 0.000 0.986 23 N HN 0.369 nan 8.380 nan 0.000 0.429 24 Q N 0.684 120.508 119.800 0.041 0.000 2.008 24 Q HA -0.001 4.339 4.340 0.000 0.000 0.196 24 Q C 2.437 178.480 176.000 0.072 0.000 0.973 24 Q CA 1.012 56.846 55.803 0.050 0.000 0.826 24 Q CB -0.184 28.577 28.738 0.038 0.000 0.894 24 Q HN 0.349 nan 8.270 nan 0.000 0.439 25 A N 2.127 125.006 122.820 0.099 0.000 1.915 25 A HA -0.300 4.020 4.320 0.000 0.000 0.220 25 A C 2.019 179.664 177.584 0.102 0.000 1.198 25 A CA 2.048 54.174 52.037 0.149 0.000 0.647 25 A CB -0.572 18.616 19.000 0.312 0.000 0.825 25 A HN 0.239 nan 8.150 nan 0.000 0.456 26 K N -0.499 119.956 120.400 0.091 0.000 2.044 26 K HA -0.149 4.171 4.320 0.000 0.000 0.210 26 K C 2.500 179.135 176.600 0.060 0.000 1.049 26 K CA 1.688 58.010 56.287 0.058 0.000 0.927 26 K CB -0.314 32.215 32.500 0.048 0.000 0.713 26 K HN 0.467 nan 8.250 nan 0.000 0.443 27 S N 1.354 117.106 115.700 0.087 0.000 2.349 27 S HA -0.123 4.347 4.470 0.000 0.000 0.216 27 S C 1.735 176.421 174.600 0.143 0.000 1.033 27 S CA 0.942 59.229 58.200 0.146 0.000 1.021 27 S CB -0.446 62.837 63.200 0.139 0.000 0.968 27 S HN 0.263 nan 8.310 nan 0.000 0.426 28 L N 1.395 122.682 121.223 0.107 0.000 2.030 28 L HA -0.200 4.140 4.340 0.000 0.000 0.222 28 L C 2.071 178.993 176.870 0.087 0.000 1.082 28 L CA 2.068 56.964 54.840 0.094 0.000 0.785 28 L CB -1.255 40.847 42.059 0.072 0.000 0.895 28 L HN 0.261 nan 8.230 nan 0.000 0.439 29 L N -0.184 121.076 121.223 0.063 0.000 1.937 29 L HA -0.186 4.154 4.340 0.000 0.000 0.213 29 L C 2.673 179.558 176.870 0.025 0.000 1.077 29 L CA 2.450 57.314 54.840 0.040 0.000 0.758 29 L CB -1.508 40.560 42.059 0.014 0.000 0.888 29 L HN 0.234 nan 8.230 nan 0.000 0.433 30 T N -1.033 113.513 114.554 -0.013 0.000 2.594 30 T HA -0.285 4.065 4.350 0.000 0.000 0.266 30 T C 1.724 176.341 174.700 -0.138 0.000 1.070 30 T CA 2.022 64.061 62.100 -0.101 0.000 1.166 30 T CB -0.413 68.347 68.868 -0.181 0.000 0.862 30 T HN 0.349 nan 8.240 nan 0.000 0.436 31 H N -0.116 118.968 119.070 0.023 0.000 2.551 31 H HA 0.213 4.769 4.556 0.000 0.000 0.266 31 H C 2.157 177.502 175.328 0.029 0.000 0.977 31 H CA 0.792 56.855 56.048 0.023 0.000 1.163 31 H CB -0.204 29.570 29.762 0.020 0.000 1.381 31 H HN 0.619 nan 8.280 nan 0.000 0.581 32 G N 1.028 109.907 108.800 0.132 0.000 3.548 32 G HA2 -0.352 3.608 3.960 0.000 0.000 0.224 32 G HA3 -0.352 3.608 3.960 0.000 0.000 0.224 32 G C 0.392 175.350 174.900 0.098 0.000 1.351 32 G CA 0.565 45.728 45.100 0.105 0.000 0.905 32 G HN 0.362 nan 8.290 nan 0.000 0.561 33 R N 0.115 120.673 120.500 0.096 0.000 2.599 33 R HA 0.823 5.163 4.340 0.000 0.000 0.295 33 R C -0.235 176.094 176.300 0.048 0.000 0.963 33 R CA -0.531 55.608 56.100 0.064 0.000 0.883 33 R CB 1.655 31.983 30.300 0.048 0.000 1.171 33 R HN 0.322 nan 8.270 nan 0.000 0.450 34 I N 0.977 121.567 120.570 0.032 0.000 2.828 34 I HA 0.491 4.661 4.170 0.000 0.000 0.302 34 I C -0.507 175.611 176.117 0.002 0.000 1.101 34 I CA -0.642 60.663 61.300 0.010 0.000 1.031 34 I CB 2.644 40.660 38.000 0.027 0.000 1.231 34 I HN 0.535 nan 8.210 nan 0.000 0.427 35 T N 2.609 117.156 114.554 -0.012 0.000 2.841 35 T HA 0.664 5.014 4.350 0.000 0.000 0.285 35 T C 0.056 174.751 174.700 -0.008 0.000 0.991 35 T CA -0.550 61.546 62.100 -0.008 0.000 0.966 35 T CB 2.038 70.898 68.868 -0.013 0.000 0.962 35 T HN 0.877 nan 8.240 nan 0.000 0.438 36 T N -1.020 113.533 114.554 -0.002 0.000 2.572 36 T HA 0.712 5.062 4.350 0.000 0.000 0.274 36 T C 0.146 174.846 174.700 -0.001 0.000 0.949 36 T CA -0.488 61.612 62.100 -0.001 0.000 1.126 36 T CB 0.934 69.805 68.868 0.004 0.000 1.478 36 T HN 0.629 nan 8.240 nan 0.000 0.492 37 T N -0.424 114.130 114.554 0.000 0.000 2.904 37 T HA 0.460 4.810 4.350 0.000 0.000 0.290 37 T C 1.555 176.255 174.700 -0.000 0.000 1.018 37 T CA -0.162 61.938 62.100 -0.001 0.000 1.075 37 T CB 0.749 69.616 68.868 -0.001 0.000 0.986 37 T HN 0.511 nan 8.240 nan 0.000 0.523 38 V N 3.666 123.579 119.914 -0.001 0.000 2.215 38 V HA -0.129 3.991 4.120 0.000 0.000 0.249 38 V C -0.358 175.735 176.094 -0.002 0.000 1.054 38 V CA 2.171 64.471 62.300 -0.001 0.000 1.012 38 V CB -1.822 30.000 31.823 -0.000 0.000 0.639 38 V HN 0.786 nan 8.190 nan 0.000 0.448 39 P HA -0.204 nan 4.420 nan 0.000 0.213 39 P C 1.696 178.998 177.300 0.003 0.000 1.170 39 P CA 1.654 64.755 63.100 0.002 0.000 0.902 39 P CB -0.102 31.600 31.700 0.004 0.000 0.789 40 K N -0.895 119.510 120.400 0.008 0.000 2.218 40 K HA -0.177 4.143 4.320 0.000 0.000 0.205 40 K C 1.876 178.475 176.600 -0.002 0.000 1.046 40 K CA 1.508 57.806 56.287 0.019 0.000 0.933 40 K CB -0.481 32.030 32.500 0.018 0.000 0.728 40 K HN 0.043 nan 8.250 nan 0.000 0.454 41 A N 0.952 123.766 122.820 -0.009 0.000 1.844 41 A HA -0.078 4.242 4.320 0.000 0.000 0.212 41 A C 1.722 179.286 177.584 -0.032 0.000 1.221 41 A CA 1.100 53.127 52.037 -0.017 0.000 0.607 41 A CB -0.312 18.684 19.000 -0.006 0.000 0.878 41 A HN 0.167 nan 8.150 nan 0.000 0.451 42 K N -0.384 120.002 120.400 -0.023 0.000 2.144 42 K HA -0.275 4.045 4.320 0.000 0.000 0.209 42 K C 2.001 178.570 176.600 -0.052 0.000 1.047 42 K CA 1.997 58.268 56.287 -0.025 0.000 0.927 42 K CB -0.142 32.349 32.500 -0.015 0.000 0.716 42 K HN 0.533 nan 8.250 nan 0.000 0.454 43 E N 0.934 121.086 120.200 -0.081 0.000 2.072 43 E HA -0.119 4.231 4.350 0.000 0.000 0.191 43 E C 1.818 178.260 176.600 -0.265 0.000 0.985 43 E CA 0.501 56.803 56.400 -0.164 0.000 0.801 43 E CB -0.117 29.476 29.700 -0.178 0.000 0.750 43 E HN 0.096 nan 8.360 nan 0.000 0.452 44 L N 1.715 122.797 121.223 -0.236 0.000 2.043 44 L HA -0.260 4.080 4.340 0.000 0.000 0.212 44 L C 2.294 179.124 176.870 -0.065 0.000 1.075 44 L CA 2.429 57.150 54.840 -0.199 0.000 0.752 44 L CB -0.940 41.062 42.059 -0.094 0.000 0.891 44 L HN 0.266 nan 8.230 nan 0.000 0.432 45 R N -0.326 120.150 120.500 -0.041 0.000 2.132 45 R HA -0.191 4.149 4.340 0.000 0.000 0.233 45 R C 2.212 178.523 176.300 0.018 0.000 1.125 45 R CA 2.003 58.103 56.100 0.000 0.000 0.914 45 R CB -1.769 28.532 30.300 0.002 0.000 0.845 45 R HN 0.286 nan 8.270 nan 0.000 0.431 46 G N 0.261 109.063 108.800 0.004 0.000 2.556 46 G HA2 -0.365 3.595 3.960 0.000 0.000 0.220 46 G HA3 -0.365 3.595 3.960 0.000 0.000 0.220 46 G C 1.283 176.215 174.900 0.053 0.000 1.156 46 G CA 1.065 46.178 45.100 0.021 0.000 0.766 46 G HN 0.408 nan 8.290 nan 0.000 0.583 47 F N 1.085 120.966 119.950 -0.115 0.000 2.046 47 F HA -0.148 4.379 4.527 0.000 0.000 0.297 47 F C 2.890 178.674 175.800 -0.026 0.000 1.123 47 F CA 1.893 59.844 58.000 -0.082 0.000 1.199 47 F CB -0.510 38.397 39.000 -0.155 0.000 0.972 47 F HN 0.024 nan 8.300 nan 0.000 0.474 48 V N 0.352 120.340 119.914 0.124 0.000 2.255 48 V HA -0.331 3.789 4.120 0.000 0.000 0.247 48 V C 2.212 178.241 176.094 -0.108 0.000 1.051 48 V CA 2.144 64.449 62.300 0.008 0.000 1.018 48 V CB -0.809 31.038 31.823 0.041 0.000 0.641 48 V HN 0.316 nan 8.190 nan 0.000 0.445 49 D N -0.383 119.969 120.400 -0.079 0.000 2.177 49 D HA -0.286 4.354 4.640 0.000 0.000 0.189 49 D C 2.053 178.216 176.300 -0.229 0.000 1.002 49 D CA 2.376 56.281 54.000 -0.158 0.000 0.845 49 D CB -0.468 40.332 40.800 -0.000 0.000 0.960 49 D HN 0.665 nan 8.370 nan 0.000 0.447 50 H N -0.180 118.765 119.070 -0.208 0.000 2.492 50 H HA -0.094 4.462 4.556 0.000 0.000 0.296 50 H C 2.020 177.215 175.328 -0.221 0.000 1.095 50 H CA 1.081 57.002 56.048 -0.213 0.000 1.281 50 H CB -0.212 29.413 29.762 -0.228 0.000 1.374 50 H HN 0.084 nan 8.280 nan 0.000 0.545 51 L N -0.781 120.265 121.223 -0.294 0.000 2.249 51 L HA -0.045 4.295 4.340 0.000 0.000 0.207 51 L C 1.990 178.698 176.870 -0.269 0.000 1.090 51 L CA 0.220 54.884 54.840 -0.293 0.000 0.802 51 L CB -0.050 41.862 42.059 -0.245 0.000 0.947 51 L HN 0.301 nan 8.230 nan 0.000 0.453 52 I N -0.652 119.725 120.570 -0.321 0.000 2.233 52 I HA -0.256 3.914 4.170 0.000 0.000 0.243 52 I C 2.564 178.440 176.117 -0.401 0.000 1.093 52 I CA 1.474 62.555 61.300 -0.365 0.000 1.380 52 I CB -1.329 36.325 38.000 -0.576 0.000 1.067 52 I HN 0.388 nan 8.210 nan 0.000 0.413 53 H N 1.027 119.717 119.070 -0.633 0.000 2.457 53 H HA -0.120 4.436 4.556 0.000 0.000 0.294 53 H C 2.003 177.183 175.328 -0.247 0.000 1.064 53 H CA 1.090 56.877 56.048 -0.434 0.000 1.330 53 H CB 0.134 29.680 29.762 -0.360 0.000 1.395 53 H HN 0.176 nan 8.280 nan 0.000 0.541 54 L N 0.660 121.812 121.223 -0.117 0.000 2.313 54 L HA 0.147 4.487 4.340 0.000 0.000 0.214 54 L C 2.468 179.393 176.870 0.091 0.000 1.119 54 L CA 1.414 56.213 54.840 -0.069 0.000 0.809 54 L CB -0.800 41.113 42.059 -0.242 0.000 0.933 54 L HN 0.239 nan 8.230 nan 0.000 0.449 55 A N -0.972 121.912 122.820 0.106 0.000 2.014 55 A HA -0.158 4.162 4.320 0.000 0.000 0.218 55 A C 2.251 179.943 177.584 0.179 0.000 1.163 55 A CA 1.325 53.629 52.037 0.445 0.000 0.652 55 A CB -0.327 18.816 19.000 0.239 0.000 0.808 55 A HN 0.339 nan 8.150 nan 0.000 0.449 56 K N 0.497 120.889 120.400 -0.013 0.000 1.991 56 K HA -0.085 4.235 4.320 0.000 0.000 0.212 56 K C 0.869 177.403 176.600 -0.111 0.000 1.049 56 K CA 1.074 57.311 56.287 -0.083 0.000 0.932 56 K CB -0.214 32.157 32.500 -0.214 0.000 0.717 56 K HN 0.551 nan 8.250 nan 0.000 0.441 57 R N -1.020 119.417 120.500 -0.104 0.000 2.784 57 R HA 0.120 4.460 4.340 0.000 0.000 0.266 57 R C 1.167 177.340 176.300 -0.211 0.000 1.044 57 R CA 0.476 56.516 56.100 -0.100 0.000 1.151 57 R CB 0.294 30.575 30.300 -0.032 0.000 1.037 57 R HN 0.368 nan 8.270 nan 0.000 0.478 58 G N 0.814 109.472 108.800 -0.236 0.000 2.944 58 G HA2 -0.075 3.885 3.960 0.000 0.000 0.223 58 G HA3 -0.075 3.885 3.960 0.000 0.000 0.223 58 G C -0.286 174.428 174.900 -0.309 0.000 1.071 58 G CA -0.346 44.503 45.100 -0.418 0.000 0.806 58 G HN 0.770 nan 8.290 nan 0.000 0.538 59 D N 0.675 120.993 120.400 -0.137 0.000 2.563 59 D HA -0.148 4.492 4.640 0.000 0.000 0.229 59 D C 1.606 177.907 176.300 0.002 0.000 1.159 59 D CA -0.306 53.669 54.000 -0.041 0.000 0.869 59 D CB 1.043 41.858 40.800 0.026 0.000 1.203 59 D HN 0.056 nan 8.370 nan 0.000 0.478 60 L N 0.698 121.943 121.223 0.035 0.000 2.021 60 L HA -0.334 4.006 4.340 0.000 0.000 0.215 60 L C 2.363 179.309 176.870 0.126 0.000 1.074 60 L CA 1.943 56.827 54.840 0.073 0.000 0.760 60 L CB -0.412 41.687 42.059 0.067 0.000 0.889 60 L HN 0.598 nan 8.230 nan 0.000 0.433 61 H N -0.240 118.850 119.070 0.033 0.000 2.265 61 H HA -0.253 4.303 4.556 0.000 0.000 0.293 61 H C 2.089 177.461 175.328 0.074 0.000 1.089 61 H CA 2.289 58.363 56.048 0.043 0.000 1.244 61 H CB -0.316 29.463 29.762 0.027 0.000 1.355 61 H HN 0.457 nan 8.280 nan 0.000 0.485 62 A N 0.566 123.454 122.820 0.113 0.000 1.986 62 A HA -0.240 4.080 4.320 0.000 0.000 0.220 62 A C 2.475 180.214 177.584 0.257 0.000 1.171 62 A CA 1.887 53.996 52.037 0.119 0.000 0.640 62 A CB -0.736 18.351 19.000 0.145 0.000 0.811 62 A HN 0.531 nan 8.150 nan 0.000 0.451 63 R N -0.574 120.123 120.500 0.328 0.000 2.061 63 R HA -0.080 4.260 4.340 0.000 0.000 0.230 63 R C 2.344 178.711 176.300 0.111 0.000 1.140 63 R CA 1.591 57.960 56.100 0.449 0.000 0.940 63 R CB -0.237 30.308 30.300 0.409 0.000 0.839 63 R HN 0.502 nan 8.270 nan 0.000 0.429 64 R N -0.002 120.528 120.500 0.051 0.000 2.189 64 R HA -0.078 4.262 4.340 0.000 0.000 0.223 64 R C 2.093 178.353 176.300 -0.067 0.000 1.092 64 R CA 0.603 56.696 56.100 -0.011 0.000 0.989 64 R CB -0.108 30.190 30.300 -0.003 0.000 0.876 64 R HN 0.172 nan 8.270 nan 0.000 0.457 65 L N -0.414 120.741 121.223 -0.113 0.000 2.072 65 L HA -0.092 4.248 4.340 0.000 0.000 0.205 65 L C 2.050 178.863 176.870 -0.094 0.000 1.079 65 L CA 1.310 56.070 54.840 -0.134 0.000 0.752 65 L CB -0.154 41.791 42.059 -0.190 0.000 0.906 65 L HN -0.076 nan 8.230 nan 0.000 0.436 66 V N -0.975 118.873 119.914 -0.110 0.000 2.871 66 V HA -0.150 3.970 4.120 0.000 0.000 0.256 66 V C 2.132 178.142 176.094 -0.139 0.000 1.082 66 V CA 0.620 62.823 62.300 -0.161 0.000 1.105 66 V CB -0.215 31.437 31.823 -0.285 0.000 0.713 66 V HN 0.284 nan 8.190 nan 0.000 0.473 67 L N 0.106 121.261 121.223 -0.114 0.000 2.456 67 L HA -0.034 4.306 4.340 0.000 0.000 0.224 67 L C 2.332 179.176 176.870 -0.042 0.000 1.148 67 L CA 1.617 56.409 54.840 -0.080 0.000 0.825 67 L CB -0.670 41.358 42.059 -0.050 0.000 0.937 67 L HN 0.236 nan 8.230 nan 0.000 0.450 68 R N -1.060 119.420 120.500 -0.034 0.000 2.066 68 R HA -0.046 4.294 4.340 0.000 0.000 0.224 68 R C 1.731 178.044 176.300 0.022 0.000 1.122 68 R CA 1.264 57.360 56.100 -0.005 0.000 0.974 68 R CB -0.274 30.024 30.300 -0.003 0.000 0.871 68 R HN 0.307 nan 8.270 nan 0.000 0.435 69 D N 0.911 121.329 120.400 0.030 0.000 2.077 69 D HA -0.040 4.600 4.640 0.000 0.000 0.196 69 D C 0.565 176.919 176.300 0.090 0.000 0.986 69 D CA 1.038 55.103 54.000 0.108 0.000 0.829 69 D CB -0.097 40.774 40.800 0.119 0.000 0.983 69 D HN 0.059 nan 8.370 nan 0.000 0.453 70 L N 1.486 122.726 121.223 0.028 0.000 2.281 70 L HA 0.229 4.569 4.340 0.000 0.000 0.285 70 L C 1.200 178.064 176.870 -0.010 0.000 1.074 70 L CA -0.287 54.559 54.840 0.009 0.000 0.817 70 L CB 1.326 43.360 42.059 -0.042 0.000 1.168 70 L HN -0.153 nan 8.230 nan 0.000 0.434 71 Q N 0.826 120.627 119.800 0.001 0.000 2.354 71 Q HA -0.020 4.320 4.340 0.000 0.000 0.203 71 Q C 0.248 176.239 176.000 -0.015 0.000 0.933 71 Q CA 0.461 56.261 55.803 -0.005 0.000 0.901 71 Q CB 0.287 29.027 28.738 0.003 0.000 1.007 71 Q HN 0.581 nan 8.270 nan 0.000 0.495 72 D N -0.424 119.965 120.400 -0.018 0.000 2.358 72 D HA -0.013 4.627 4.640 0.000 0.000 0.258 72 D C 0.923 177.204 176.300 -0.031 0.000 1.223 72 D CA 0.008 53.995 54.000 -0.022 0.000 0.886 72 D CB 1.295 42.082 40.800 -0.022 0.000 1.120 72 D HN -0.058 nan 8.370 nan 0.000 0.482 73 V N 4.950 124.852 119.914 -0.021 0.000 2.233 73 V HA -0.275 3.845 4.120 0.000 0.000 0.247 73 V C 2.418 178.500 176.094 -0.019 0.000 1.050 73 V CA 1.800 64.089 62.300 -0.018 0.000 1.010 73 V CB -0.605 31.216 31.823 -0.004 0.000 0.637 73 V HN 0.536 nan 8.190 nan 0.000 0.444 74 K N 0.158 120.550 120.400 -0.014 0.000 2.032 74 K HA -0.223 4.097 4.320 0.000 0.000 0.218 74 K C 2.076 178.663 176.600 -0.021 0.000 1.054 74 K CA 1.813 58.093 56.287 -0.012 0.000 0.941 74 K CB -0.932 31.560 32.500 -0.012 0.000 0.720 74 K HN 0.308 nan 8.250 nan 0.000 0.449 75 L N 0.464 121.667 121.223 -0.034 0.000 2.127 75 L HA -0.147 4.193 4.340 0.000 0.000 0.211 75 L C 2.011 178.840 176.870 -0.068 0.000 1.089 75 L CA 1.544 56.357 54.840 -0.045 0.000 0.757 75 L CB -0.667 41.364 42.059 -0.046 0.000 0.899 75 L HN 0.117 nan 8.230 nan 0.000 0.434 76 V N 0.365 120.224 119.914 -0.091 0.000 2.343 76 V HA -0.291 3.829 4.120 0.000 0.000 0.247 76 V C 2.790 178.814 176.094 -0.116 0.000 1.051 76 V CA 1.740 63.934 62.300 -0.178 0.000 1.036 76 V CB -0.437 31.270 31.823 -0.192 0.000 0.654 76 V HN 0.485 nan 8.190 nan 0.000 0.451 77 R N 0.077 120.572 120.500 -0.008 0.000 2.075 77 R HA -0.207 4.133 4.340 0.000 0.000 0.230 77 R C 2.415 178.750 176.300 0.058 0.000 1.140 77 R CA 1.836 57.977 56.100 0.068 0.000 0.928 77 R CB -0.558 29.773 30.300 0.053 0.000 0.834 77 R HN 0.389 nan 8.270 nan 0.000 0.429 78 K N 1.200 121.613 120.400 0.021 0.000 2.448 78 K HA -0.185 4.135 4.320 0.000 0.000 0.200 78 K C 1.769 178.387 176.600 0.029 0.000 1.045 78 K CA 1.058 57.356 56.287 0.020 0.000 0.933 78 K CB -0.030 32.469 32.500 -0.001 0.000 0.755 78 K HN 0.228 nan 8.250 nan 0.000 0.481 79 L N -0.673 120.558 121.223 0.013 0.000 2.370 79 L HA -0.014 4.326 4.340 0.000 0.000 0.191 79 L C 1.733 178.679 176.870 0.128 0.000 1.203 79 L CA 0.474 55.321 54.840 0.011 0.000 0.825 79 L CB -0.467 41.515 42.059 -0.128 0.000 1.048 79 L HN 0.013 nan 8.230 nan 0.000 0.487 80 F N 1.874 121.824 119.950 -0.001 0.000 2.041 80 F HA -0.305 4.222 4.527 0.000 0.000 0.296 80 F C 1.300 177.102 175.800 0.003 0.000 1.147 80 F CA 1.711 59.708 58.000 -0.005 0.000 1.214 80 F CB -1.160 37.833 39.000 -0.012 0.000 0.947 80 F HN 0.413 nan 8.300 nan 0.000 0.511 81 D N -0.447 120.082 120.400 0.215 0.000 2.741 81 D HA 0.201 4.841 4.640 0.000 0.000 0.233 81 D C 0.601 176.945 176.300 0.072 0.000 1.160 81 D CA 0.228 54.287 54.000 0.097 0.000 1.003 81 D CB 0.531 41.369 40.800 0.062 0.000 1.064 81 D HN 0.714 nan 8.370 nan 0.000 0.503 82 E N -0.457 119.790 120.200 0.077 0.000 1.672 82 E HA -0.139 4.211 4.350 0.000 0.000 0.245 82 E C 0.755 177.392 176.600 0.061 0.000 1.061 82 E CA -0.235 56.196 56.400 0.051 0.000 1.591 82 E CB -0.493 29.234 29.700 0.045 0.000 4.040 82 E HN 0.050 nan 8.360 nan 0.000 0.889 83 I N 2.250 122.883 120.570 0.105 0.000 2.277 83 I HA 0.001 4.171 4.170 0.000 0.000 0.243 83 I C 2.718 178.998 176.117 0.271 0.000 1.094 83 I CA 1.704 63.108 61.300 0.172 0.000 1.393 83 I CB -1.519 36.588 38.000 0.178 0.000 1.078 83 I HN 0.316 nan 8.210 nan 0.000 0.417 84 A N 1.951 124.915 122.820 0.240 0.000 1.865 84 A HA -0.135 4.185 4.320 0.000 0.000 0.217 84 A C 0.255 177.964 177.584 0.209 0.000 1.191 84 A CA 1.833 54.031 52.037 0.268 0.000 0.623 84 A CB -2.112 17.016 19.000 0.214 0.000 0.826 84 A HN 0.267 nan 8.150 nan 0.000 0.444 85 P HA -0.205 nan 4.420 nan 0.000 0.216 85 P C 1.113 178.390 177.300 -0.038 0.000 1.154 85 P CA 1.524 64.639 63.100 0.026 0.000 0.865 85 P CB -0.214 31.489 31.700 0.006 0.000 0.789 86 R N -2.153 118.261 120.500 -0.143 0.000 2.303 86 R HA -0.114 4.226 4.340 0.000 0.000 0.225 86 R C 0.921 176.894 176.300 -0.545 0.000 1.114 86 R CA 1.105 56.979 56.100 -0.377 0.000 1.007 86 R CB -0.594 29.380 30.300 -0.544 0.000 0.861 86 R HN 0.396 nan 8.270 nan 0.000 0.471 87 Y N -0.892 119.453 120.300 0.075 0.000 2.588 87 Y HA 0.240 4.790 4.550 0.000 0.000 0.247 87 Y C 1.872 177.816 175.900 0.074 0.000 1.157 87 Y CA -0.879 57.277 58.100 0.094 0.000 1.215 87 Y CB 0.006 38.630 38.460 0.273 0.000 1.245 87 Y HN -0.143 nan 8.280 nan 0.000 0.534 88 R N 1.290 121.866 120.500 0.126 0.000 2.159 88 R HA -0.238 4.102 4.340 0.000 0.000 0.252 88 R C 0.089 176.423 176.300 0.057 0.000 1.144 88 R CA 2.500 58.643 56.100 0.071 0.000 0.961 88 R CB -0.278 30.035 30.300 0.020 0.000 0.877 88 R HN 0.331 nan 8.270 nan 0.000 0.444 89 D N -0.224 120.200 120.400 0.040 0.000 2.340 89 D HA 0.021 4.661 4.640 0.000 0.000 0.217 89 D C 0.398 176.710 176.300 0.020 0.000 1.081 89 D CA 0.011 54.025 54.000 0.023 0.000 0.842 89 D CB 0.145 40.948 40.800 0.005 0.000 0.934 89 D HN 0.194 nan 8.370 nan 0.000 0.511 90 R N 1.250 121.770 120.500 0.033 0.000 2.457 90 R HA 0.201 4.541 4.340 0.000 0.000 0.284 90 R C -0.103 176.164 176.300 -0.055 0.000 1.024 90 R CA -0.332 55.742 56.100 -0.044 0.000 1.025 90 R CB 1.005 31.241 30.300 -0.107 0.000 1.063 90 R HN -0.124 nan 8.270 nan 0.000 0.493 91 Q N 2.825 122.582 119.800 -0.073 0.000 2.706 91 Q HA 0.297 4.637 4.340 0.000 0.000 0.250 91 Q C -0.846 175.140 176.000 -0.024 0.000 1.120 91 Q CA 0.097 55.908 55.803 0.013 0.000 0.972 91 Q CB 0.870 29.631 28.738 0.038 0.000 1.173 91 Q HN 0.997 nan 8.270 nan 0.000 0.522 92 G N 0.345 109.089 108.800 -0.094 0.000 2.566 92 G HA2 -0.036 3.924 3.960 0.000 0.000 0.599 92 G HA3 -0.036 3.924 3.960 0.000 0.000 0.599 92 G C 0.176 174.853 174.900 -0.372 0.000 1.292 92 G CA -0.236 44.863 45.100 -0.000 0.000 0.922 92 G HN 1.019 nan 8.290 nan 0.000 0.514 93 G N -1.362 107.415 108.800 -0.038 0.000 2.306 93 G HA2 -0.042 3.918 3.960 0.000 0.000 0.274 93 G HA3 -0.042 3.918 3.960 0.000 0.000 0.274 93 G C 0.528 175.334 174.900 -0.158 0.000 0.890 93 G CA 1.591 46.662 45.100 -0.047 0.000 1.298 93 G HN 1.636 nan 8.290 nan 0.000 0.445 94 Y N -0.465 119.757 120.300 -0.131 0.000 2.466 94 Y HA 0.353 4.903 4.550 0.000 0.000 0.272 94 Y C 1.834 177.611 175.900 -0.205 0.000 1.169 94 Y CA 0.366 58.277 58.100 -0.315 0.000 1.285 94 Y CB 0.391 38.493 38.460 -0.597 0.000 1.078 94 Y HN 0.415 nan 8.280 nan 0.000 0.523 95 T N 0.740 115.331 114.554 0.062 0.000 2.876 95 T HA 0.598 4.948 4.350 0.000 0.000 0.289 95 T C -1.031 173.691 174.700 0.038 0.000 1.014 95 T CA -0.782 61.344 62.100 0.044 0.000 0.986 95 T CB 1.442 70.334 68.868 0.039 0.000 1.021 95 T HN 0.179 nan 8.240 nan 0.000 0.458 96 R N 2.862 123.385 120.500 0.038 0.000 2.740 96 R HA 0.790 5.130 4.340 0.000 0.000 0.282 96 R C -1.917 174.398 176.300 0.025 0.000 0.969 96 R CA -0.708 55.410 56.100 0.030 0.000 0.918 96 R CB 1.856 32.176 30.300 0.034 0.000 1.175 96 R HN 0.499 nan 8.270 nan 0.000 0.464 97 V N 5.666 125.590 119.914 0.018 0.000 2.532 97 V HA 0.336 4.456 4.120 0.000 0.000 0.294 97 V C -0.762 175.339 176.094 0.011 0.000 1.036 97 V CA -0.710 61.598 62.300 0.014 0.000 0.876 97 V CB 1.593 33.421 31.823 0.009 0.000 1.012 97 V HN 0.594 nan 8.190 nan 0.000 0.432 98 L N 4.564 125.794 121.223 0.011 0.000 2.287 98 L HA 0.574 4.914 4.340 0.000 0.000 0.287 98 L C 0.228 177.102 176.870 0.007 0.000 1.022 98 L CA -0.748 54.097 54.840 0.009 0.000 0.814 98 L CB 1.318 43.384 42.059 0.011 0.000 1.217 98 L HN 0.502 nan 8.230 nan 0.000 0.420 99 K N 3.777 124.180 120.400 0.005 0.000 2.379 99 K HA 0.312 4.632 4.320 0.000 0.000 0.284 99 K C -0.456 176.146 176.600 0.003 0.000 1.044 99 K CA -0.605 55.684 56.287 0.003 0.000 0.974 99 K CB 0.929 33.431 32.500 0.003 0.000 0.962 99 K HN 0.324 nan 8.250 nan 0.000 0.474 100 L N 2.126 123.350 121.223 0.002 0.000 2.466 100 L HA 0.295 4.635 4.340 0.000 0.000 0.257 100 L C 0.718 177.589 176.870 0.001 0.000 1.189 100 L CA 0.114 54.955 54.840 0.002 0.000 0.813 100 L CB 0.887 42.946 42.059 0.001 0.000 1.118 100 L HN 0.810 nan 8.230 nan 0.000 0.471 101 A N 1.280 124.100 122.820 0.001 0.000 2.256 101 A HA 0.502 4.822 4.320 0.000 0.000 0.318 101 A C -0.305 177.279 177.584 -0.000 0.000 1.103 101 A CA -0.378 51.659 52.037 0.001 0.000 0.860 101 A CB 0.404 19.405 19.000 0.001 0.000 1.182 101 A HN 0.801 nan 8.150 nan 0.000 0.501 102 E N -0.489 119.711 120.200 -0.000 0.000 7.284 102 E HA -0.147 4.203 4.350 0.000 0.000 0.335 102 E C -0.383 176.216 176.600 -0.001 0.000 0.856 102 E CA 0.672 57.071 56.400 -0.001 0.000 1.267 102 E CB -0.271 29.428 29.700 -0.001 0.000 0.931 102 E HN 0.778 nan 8.360 nan 0.000 0.275 103 R N 2.886 123.385 120.500 -0.002 0.000 2.549 103 R HA 0.554 4.894 4.340 0.000 0.000 0.267 103 R C 0.130 176.429 176.300 -0.003 0.000 1.045 103 R CA -0.995 55.104 56.100 -0.002 0.000 1.115 103 R CB 0.680 30.979 30.300 -0.002 0.000 1.121 103 R HN 0.296 nan 8.270 nan 0.000 0.543 104 R N 1.120 121.618 120.500 -0.003 0.000 2.486 104 R HA -0.059 4.281 4.340 0.000 0.000 0.303 104 R C -0.169 176.129 176.300 -0.003 0.000 0.958 104 R CA 0.435 56.533 56.100 -0.004 0.000 1.077 104 R CB 0.318 30.616 30.300 -0.004 0.000 0.921 104 R HN 0.450 nan 8.270 nan 0.000 0.406 105 R N 3.270 123.768 120.500 -0.003 0.000 2.609 105 R HA 0.131 4.471 4.340 0.000 0.000 0.271 105 R C 0.297 176.595 176.300 -0.003 0.000 1.403 105 R CA 0.626 56.724 56.100 -0.003 0.000 1.138 105 R CB 0.515 30.813 30.300 -0.002 0.000 1.142 105 R HN 0.946 nan 8.270 nan 0.000 0.559 106 G N 2.198 110.997 108.800 -0.003 0.000 3.698 106 G HA2 -0.103 3.857 3.960 0.000 0.000 0.222 106 G HA3 -0.103 3.857 3.960 0.000 0.000 0.222 106 G C -0.198 174.700 174.900 -0.003 0.000 0.908 106 G CA 0.027 45.126 45.100 -0.002 0.000 1.077 106 G HN 0.652 nan 8.290 nan 0.000 0.709 107 D N -2.420 117.978 120.400 -0.003 0.000 4.009 107 D HA 0.125 4.765 4.640 0.000 0.000 0.329 107 D C 1.206 177.505 176.300 -0.003 0.000 0.558 107 D CA 1.039 55.037 54.000 -0.003 0.000 0.776 107 D CB -1.322 39.475 40.800 -0.004 0.000 1.651 107 D HN 1.615 nan 8.370 nan 0.000 0.171 108 G N 0.824 109.622 108.800 -0.003 0.000 2.370 108 G HA2 0.239 4.199 3.960 0.000 0.000 0.293 108 G HA3 0.239 4.199 3.960 0.000 0.000 0.293 108 G C 0.316 175.214 174.900 -0.003 0.000 0.992 108 G CA 0.496 45.595 45.100 -0.003 0.000 1.247 108 G HN 1.274 nan 8.290 nan 0.000 0.505 109 A N 2.044 124.862 122.820 -0.003 0.000 2.291 109 A HA 0.857 5.177 4.320 0.000 0.000 0.311 109 A C -1.537 176.046 177.584 -0.003 0.000 1.224 109 A CA -1.606 50.429 52.037 -0.004 0.000 0.821 109 A CB 1.830 20.828 19.000 -0.004 0.000 1.172 109 A HN 0.318 nan 8.150 nan 0.000 0.494 110 P HA 0.210 nan 4.420 nan 0.000 0.271 110 P C -0.608 176.691 177.300 -0.002 0.000 1.220 110 P CA 0.115 63.214 63.100 -0.002 0.000 0.768 110 P CB 0.943 32.643 31.700 -0.001 0.000 0.848 111 L N 2.499 123.721 121.223 -0.002 0.000 2.376 111 L HA 0.851 5.191 4.340 0.000 0.000 0.267 111 L C 0.644 177.513 176.870 -0.000 0.000 1.035 111 L CA -0.931 53.908 54.840 -0.002 0.000 0.800 111 L CB 1.019 43.077 42.059 -0.003 0.000 1.290 111 L HN 0.494 nan 8.230 nan 0.000 0.462 112 A N 0.785 123.605 122.820 0.000 0.000 2.604 112 A HA 0.625 4.945 4.320 0.000 0.000 0.295 112 A C -1.739 175.847 177.584 0.003 0.000 1.067 112 A CA -0.432 51.606 52.037 0.002 0.000 0.683 112 A CB 1.717 20.718 19.000 0.002 0.000 1.281 112 A HN 0.467 nan 8.150 nan 0.000 0.407 113 L N 1.783 123.010 121.223 0.006 0.000 2.289 113 L HA 0.753 5.093 4.340 0.000 0.000 0.285 113 L C -0.968 175.910 176.870 0.014 0.000 1.049 113 L CA -0.198 54.648 54.840 0.009 0.000 0.804 113 L CB 1.490 43.555 42.059 0.011 0.000 1.195 113 L HN 0.477 nan 8.230 nan 0.000 0.428 114 V N 5.579 125.504 119.914 0.018 0.000 2.540 114 V HA 0.648 4.768 4.120 0.000 0.000 0.302 114 V C -0.350 175.765 176.094 0.035 0.000 1.035 114 V CA -0.471 61.843 62.300 0.023 0.000 0.873 114 V CB 1.614 33.449 31.823 0.020 0.000 0.992 114 V HN 0.931 nan 8.190 nan 0.000 0.428 115 E N 4.736 124.962 120.200 0.043 0.000 2.458 115 E HA 0.595 4.945 4.350 0.000 0.000 0.278 115 E C -1.612 175.031 176.600 0.072 0.000 1.004 115 E CA -1.098 55.337 56.400 0.058 0.000 0.823 115 E CB 2.055 31.789 29.700 0.057 0.000 1.396 115 E HN 0.403 nan 8.360 nan 0.000 0.463 116 L N 2.142 123.425 121.223 0.101 0.000 2.278 116 L HA 0.274 4.614 4.340 0.000 0.000 0.287 116 L C 0.011 176.995 176.870 0.190 0.000 1.072 116 L CA -1.036 53.892 54.840 0.147 0.000 0.819 116 L CB 1.251 43.437 42.059 0.211 0.000 1.176 116 L HN 0.432 nan 8.230 nan 0.000 0.435 117 V N 3.743 123.761 119.914 0.174 0.000 2.814 117 V HA -0.040 4.080 4.120 0.000 0.000 0.307 117 V C 0.287 176.561 176.094 0.301 0.000 1.089 117 V CA 0.908 63.317 62.300 0.182 0.000 1.212 117 V CB 0.971 32.870 31.823 0.125 0.000 0.912 117 V HN 0.861 nan 8.190 nan 0.000 0.497 118 E N 0.000 120.295 120.200 0.158 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.449 56.400 0.081 0.000 0.976 118 E CB 0.000 29.732 29.700 0.053 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440