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 3kni_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 0.000 176.293 176.300 -0.011 0.000 0.893 2 R CA 0.000 56.038 56.100 -0.104 0.000 0.921 2 R CB 0.000 30.223 30.300 -0.128 0.000 0.687 3 H N 0.337 119.408 119.070 0.001 0.000 2.053 3 H HA 0.250 4.806 4.556 0.000 0.000 0.322 3 H C 1.088 176.417 175.328 0.002 0.000 1.833 3 H CA 0.357 56.406 56.048 0.002 0.000 1.406 3 H CB 0.187 29.950 29.762 0.003 0.000 1.707 3 H HN 0.510 nan 8.280 nan 0.000 0.576 4 L N -1.082 120.230 121.223 0.148 0.000 5.272 4 L HA -0.326 4.014 4.340 0.000 0.000 0.439 4 L C 0.861 177.757 176.870 0.043 0.000 1.014 4 L CA 1.343 56.226 54.840 0.070 0.000 1.156 4 L CB -0.876 41.220 42.059 0.061 0.000 1.767 4 L HN 0.542 nan 8.230 nan 0.000 0.703 5 K N 1.312 121.738 120.400 0.043 0.000 2.687 5 K HA 0.068 4.388 4.320 0.000 0.000 0.197 5 K C 0.930 177.541 176.600 0.018 0.000 1.018 5 K CA 0.674 56.977 56.287 0.025 0.000 1.035 5 K CB -0.295 32.219 32.500 0.025 0.000 0.834 5 K HN 0.719 nan 8.250 nan 0.000 0.496 6 S N -2.008 113.703 115.700 0.018 0.000 2.806 6 S HA 0.628 5.098 4.470 0.000 0.000 0.315 6 S C 0.381 174.985 174.600 0.007 0.000 1.127 6 S CA -1.037 57.169 58.200 0.010 0.000 0.918 6 S CB 1.035 64.241 63.200 0.009 0.000 1.240 6 S HN 0.105 nan 8.310 nan 0.000 0.552 7 G N 1.365 110.168 108.800 0.004 0.000 2.346 7 G HA2 0.395 4.355 3.960 0.000 0.000 0.275 7 G HA3 0.395 4.355 3.960 0.000 0.000 0.275 7 G C 0.133 175.042 174.900 0.015 0.000 1.190 7 G CA -0.257 44.846 45.100 0.004 0.000 1.015 7 G HN 0.574 nan 8.290 nan 0.000 0.441 8 R N 0.404 120.913 120.500 0.014 0.000 2.800 8 R HA -0.216 4.124 4.340 0.000 0.000 0.253 8 R C 1.128 177.455 176.300 0.046 0.000 0.930 8 R CA 0.886 57.002 56.100 0.026 0.000 0.875 8 R CB -0.024 30.288 30.300 0.020 0.000 0.923 8 R HN 0.970 nan 8.270 nan 0.000 0.352 9 K N 1.970 122.397 120.400 0.046 0.000 2.542 9 K HA 0.157 4.477 4.320 0.000 0.000 0.276 9 K C -0.164 176.487 176.600 0.086 0.000 0.963 9 K CA 0.408 56.725 56.287 0.050 0.000 0.975 9 K CB 0.268 32.793 32.500 0.042 0.000 0.901 9 K HN 0.407 nan 8.250 nan 0.000 0.506 10 L N 1.347 122.592 121.223 0.037 0.000 2.565 10 L HA 0.262 4.602 4.340 0.000 0.000 0.261 10 L C -0.190 176.648 176.870 -0.053 0.000 0.932 10 L CA -0.672 54.166 54.840 -0.003 0.000 0.878 10 L CB 1.935 43.987 42.059 -0.013 0.000 1.333 10 L HN 0.846 nan 8.230 nan 0.000 0.409 11 N N 1.578 120.210 118.700 -0.113 0.000 2.305 11 N HA 0.328 5.068 4.740 0.000 0.000 0.248 11 N C -0.111 175.294 175.510 -0.174 0.000 1.290 11 N CA 0.018 52.997 53.050 -0.118 0.000 0.873 11 N CB 0.827 39.258 38.487 -0.094 0.000 1.261 11 N HN 0.750 nan 8.380 nan 0.000 0.504 12 R N -1.011 119.358 120.500 -0.218 0.000 3.591 12 R HA 0.283 4.623 4.340 0.000 0.000 0.246 12 R C -1.113 175.111 176.300 -0.125 0.000 1.222 12 R CA -0.616 55.332 56.100 -0.252 0.000 0.940 12 R CB 0.200 30.148 30.300 -0.587 0.000 1.529 12 R HN 0.215 nan 8.270 nan 0.000 0.441 13 H N -0.383 118.682 119.070 -0.008 0.000 2.467 13 H HA 0.412 4.968 4.556 0.000 0.000 0.326 13 H C 0.355 175.681 175.328 -0.003 0.000 1.094 13 H CA -0.399 55.650 56.048 0.001 0.000 1.253 13 H CB 1.444 31.221 29.762 0.025 0.000 1.439 13 H HN 0.590 nan 8.280 nan 0.000 0.479 14 S N 2.798 118.564 115.700 0.110 0.000 2.343 14 S HA -0.435 4.035 4.470 0.000 0.000 0.324 14 S C 2.170 176.823 174.600 0.087 0.000 1.144 14 S CA 2.640 60.874 58.200 0.057 0.000 1.548 14 S CB -1.637 61.602 63.200 0.065 0.000 1.368 14 S HN 0.936 nan 8.310 nan 0.000 0.477 15 S N 1.848 117.662 115.700 0.191 0.000 2.421 15 S HA -0.367 4.103 4.470 0.000 0.000 0.239 15 S C 1.774 176.458 174.600 0.140 0.000 1.054 15 S CA 1.987 60.295 58.200 0.179 0.000 1.035 15 S CB -1.007 62.319 63.200 0.209 0.000 0.840 15 S HN 0.720 nan 8.310 nan 0.000 0.475 16 H N 2.004 121.019 119.070 -0.092 0.000 2.329 16 H HA 0.239 4.795 4.556 0.000 0.000 0.306 16 H C 2.356 177.527 175.328 -0.261 0.000 1.062 16 H CA 1.831 57.708 56.048 -0.286 0.000 1.364 16 H CB -0.617 28.714 29.762 -0.719 0.000 1.409 16 H HN 0.451 nan 8.280 nan 0.000 0.519 17 R N 0.077 120.429 120.500 -0.247 0.000 2.139 17 R HA -0.094 4.246 4.340 0.000 0.000 0.243 17 R C 2.323 178.310 176.300 -0.521 0.000 1.145 17 R CA 1.085 56.880 56.100 -0.509 0.000 0.976 17 R CB -0.304 29.694 30.300 -0.503 0.000 0.866 17 R HN 0.284 nan 8.270 nan 0.000 0.449 18 L N -0.084 121.020 121.223 -0.198 0.000 2.068 18 L HA 0.061 4.401 4.340 0.000 0.000 0.204 18 L C 1.918 178.806 176.870 0.031 0.000 1.076 18 L CA 2.048 56.871 54.840 -0.030 0.000 0.753 18 L CB -1.174 40.919 42.059 0.057 0.000 0.910 18 L HN 0.316 nan 8.230 nan 0.000 0.439 19 A N -0.763 122.079 122.820 0.036 0.000 2.248 19 A HA -0.132 4.188 4.320 0.000 0.000 0.210 19 A C 1.939 179.546 177.584 0.038 0.000 1.174 19 A CA 1.203 53.271 52.037 0.051 0.000 0.750 19 A CB -0.379 18.649 19.000 0.046 0.000 0.780 19 A HN 0.488 nan 8.150 nan 0.000 0.478 20 L N -2.708 118.514 121.223 -0.003 0.000 2.349 20 L HA 0.221 4.561 4.340 0.000 0.000 0.200 20 L C 1.997 178.868 176.870 0.002 0.000 1.064 20 L CA 1.116 55.952 54.840 -0.007 0.000 0.821 20 L CB -0.928 41.093 42.059 -0.063 0.000 1.027 20 L HN 0.436 nan 8.230 nan 0.000 0.476 21 Y N 0.089 120.255 120.300 -0.224 0.000 2.298 21 Y HA -0.286 4.264 4.550 0.000 0.000 0.287 21 Y C 2.571 177.909 175.900 -0.938 0.000 1.164 21 Y CA 0.826 58.602 58.100 -0.539 0.000 1.229 21 Y CB -0.005 38.290 38.460 -0.275 0.000 0.977 21 Y HN 0.278 nan 8.280 nan 0.000 0.538 22 R N 0.388 120.744 120.500 -0.239 0.000 2.060 22 R HA -0.090 4.250 4.340 0.000 0.000 0.218 22 R C 1.937 178.179 176.300 -0.098 0.000 1.200 22 R CA 0.984 57.007 56.100 -0.128 0.000 0.935 22 R CB -0.527 29.815 30.300 0.070 0.000 0.814 22 R HN 0.323 nan 8.270 nan 0.000 0.460 23 N N 0.663 119.348 118.700 -0.026 0.000 2.202 23 N HA -0.297 4.443 4.740 0.000 0.000 0.197 23 N C 1.785 177.278 175.510 -0.028 0.000 0.995 23 N CA 1.464 54.509 53.050 -0.009 0.000 0.894 23 N CB -0.100 38.392 38.487 0.009 0.000 1.010 23 N HN 0.397 nan 8.380 nan 0.000 0.453 24 Q N 0.607 120.363 119.800 -0.073 0.000 1.965 24 Q HA -0.055 4.285 4.340 0.000 0.000 0.200 24 Q C 2.431 178.378 176.000 -0.088 0.000 0.981 24 Q CA 1.189 56.947 55.803 -0.075 0.000 0.834 24 Q CB -0.258 28.416 28.738 -0.107 0.000 0.900 24 Q HN 0.379 nan 8.270 nan 0.000 0.426 25 A N 1.700 124.403 122.820 -0.195 0.000 1.969 25 A HA -0.347 3.973 4.320 0.000 0.000 0.223 25 A C 1.943 179.529 177.584 0.003 0.000 1.218 25 A CA 2.273 54.247 52.037 -0.106 0.000 0.667 25 A CB -0.618 18.311 19.000 -0.118 0.000 0.826 25 A HN 0.281 nan 8.150 nan 0.000 0.472 26 K N -1.184 119.217 120.400 0.003 0.000 1.963 26 K HA -0.110 4.210 4.320 0.000 0.000 0.216 26 K C 2.467 179.076 176.600 0.014 0.000 1.045 26 K CA 1.456 57.755 56.287 0.021 0.000 0.954 26 K CB -0.537 31.975 32.500 0.021 0.000 0.732 26 K HN 0.375 nan 8.250 nan 0.000 0.442 27 S N 1.246 116.961 115.700 0.025 0.000 2.402 27 S HA -0.120 4.350 4.470 0.000 0.000 0.233 27 S C 1.720 176.374 174.600 0.090 0.000 1.030 27 S CA 0.790 59.030 58.200 0.067 0.000 1.003 27 S CB -0.306 62.971 63.200 0.127 0.000 0.813 27 S HN 0.257 nan 8.310 nan 0.000 0.477 28 L N 0.707 121.964 121.223 0.057 0.000 1.961 28 L HA -0.101 4.239 4.340 0.000 0.000 0.210 28 L C 2.070 178.977 176.870 0.062 0.000 1.072 28 L CA 1.955 56.830 54.840 0.059 0.000 0.749 28 L CB -1.162 40.915 42.059 0.030 0.000 0.889 28 L HN 0.306 nan 8.230 nan 0.000 0.432 29 L N 0.309 121.560 121.223 0.046 0.000 2.012 29 L HA -0.218 4.122 4.340 0.000 0.000 0.210 29 L C 2.714 179.593 176.870 0.015 0.000 1.073 29 L CA 2.186 57.049 54.840 0.039 0.000 0.748 29 L CB -1.547 40.533 42.059 0.035 0.000 0.891 29 L HN 0.283 nan 8.230 nan 0.000 0.431 30 T N -1.638 112.904 114.554 -0.020 0.000 2.607 30 T HA -0.225 4.125 4.350 0.000 0.000 0.267 30 T C 1.777 176.398 174.700 -0.132 0.000 1.049 30 T CA 1.796 63.828 62.100 -0.114 0.000 1.162 30 T CB -0.228 68.512 68.868 -0.214 0.000 0.863 30 T HN 0.382 nan 8.240 nan 0.000 0.424 31 H N -0.769 118.311 119.070 0.016 0.000 2.547 31 H HA 0.270 4.826 4.556 0.000 0.000 0.272 31 H C 1.990 177.328 175.328 0.016 0.000 0.971 31 H CA 0.998 57.054 56.048 0.014 0.000 1.245 31 H CB 0.342 30.111 29.762 0.010 0.000 1.440 31 H HN 0.601 nan 8.280 nan 0.000 0.540 32 G N 0.647 109.529 108.800 0.137 0.000 4.024 32 G HA2 -0.241 3.719 3.960 0.000 0.000 0.206 32 G HA3 -0.241 3.719 3.960 0.000 0.000 0.206 32 G C 0.105 175.052 174.900 0.078 0.000 1.608 32 G CA -0.219 44.937 45.100 0.093 0.000 1.221 32 G HN 0.280 nan 8.290 nan 0.000 0.623 33 R N 0.380 120.919 120.500 0.066 0.000 2.668 33 R HA 0.866 5.206 4.340 0.000 0.000 0.279 33 R C 0.007 176.324 176.300 0.028 0.000 0.976 33 R CA -0.500 55.622 56.100 0.036 0.000 0.978 33 R CB 1.334 31.644 30.300 0.017 0.000 1.133 33 R HN 0.388 nan 8.270 nan 0.000 0.484 34 I N 0.138 120.717 120.570 0.015 0.000 3.174 34 I HA 0.462 4.632 4.170 0.000 0.000 0.313 34 I C -0.562 175.550 176.117 -0.008 0.000 1.155 34 I CA -0.658 60.645 61.300 0.005 0.000 0.977 34 I CB 2.568 40.577 38.000 0.016 0.000 1.248 34 I HN 0.602 nan 8.210 nan 0.000 0.453 35 T N 0.747 115.292 114.554 -0.014 0.000 2.985 35 T HA 0.636 4.986 4.350 0.000 0.000 0.315 35 T C -0.271 174.422 174.700 -0.012 0.000 1.001 35 T CA -0.684 61.406 62.100 -0.015 0.000 1.016 35 T CB 1.246 70.101 68.868 -0.021 0.000 0.993 35 T HN 0.764 nan 8.240 nan 0.000 0.454 36 T N -1.340 113.207 114.554 -0.010 0.000 2.812 36 T HA 0.738 5.088 4.350 0.000 0.000 0.294 36 T C 0.192 174.886 174.700 -0.009 0.000 1.159 36 T CA -0.956 61.139 62.100 -0.009 0.000 1.008 36 T CB 1.298 70.161 68.868 -0.009 0.000 1.289 36 T HN 0.619 nan 8.240 nan 0.000 0.514 37 T N -0.353 114.196 114.554 -0.008 0.000 2.926 37 T HA 0.225 4.575 4.350 0.000 0.000 0.307 37 T C 1.691 176.386 174.700 -0.008 0.000 1.059 37 T CA -0.224 61.871 62.100 -0.008 0.000 1.122 37 T CB 0.293 69.156 68.868 -0.007 0.000 0.972 37 T HN 0.554 nan 8.240 nan 0.000 0.545 38 V N 3.856 123.765 119.914 -0.009 0.000 2.357 38 V HA -0.161 3.959 4.120 0.000 0.000 0.257 38 V C -0.514 175.574 176.094 -0.010 0.000 1.082 38 V CA 2.191 64.485 62.300 -0.010 0.000 1.078 38 V CB -1.787 30.031 31.823 -0.009 0.000 0.663 38 V HN 0.789 nan 8.190 nan 0.000 0.455 39 P HA -0.036 nan 4.420 nan 0.000 0.214 39 P C 1.670 178.970 177.300 -0.001 0.000 1.167 39 P CA 1.026 64.124 63.100 -0.003 0.000 0.882 39 P CB -0.079 31.623 31.700 0.004 0.000 0.777 40 K N -0.265 120.140 120.400 0.008 0.000 2.144 40 K HA -0.212 4.108 4.320 0.000 0.000 0.209 40 K C 1.923 178.514 176.600 -0.016 0.000 1.047 40 K CA 1.808 58.107 56.287 0.020 0.000 0.927 40 K CB -0.666 31.842 32.500 0.014 0.000 0.716 40 K HN 0.064 nan 8.250 nan 0.000 0.454 41 A N 1.402 124.209 122.820 -0.023 0.000 1.833 41 A HA -0.174 4.146 4.320 0.000 0.000 0.215 41 A C 1.760 179.315 177.584 -0.049 0.000 1.275 41 A CA 1.497 53.513 52.037 -0.035 0.000 0.602 41 A CB -0.628 18.358 19.000 -0.023 0.000 0.929 41 A HN 0.158 nan 8.150 nan 0.000 0.462 42 K N -0.778 119.599 120.400 -0.037 0.000 2.159 42 K HA -0.340 3.980 4.320 0.000 0.000 0.217 42 K C 2.049 178.610 176.600 -0.065 0.000 1.048 42 K CA 2.426 58.688 56.287 -0.042 0.000 0.941 42 K CB -0.200 32.282 32.500 -0.030 0.000 0.738 42 K HN 0.603 nan 8.250 nan 0.000 0.469 43 E N 0.690 120.844 120.200 -0.078 0.000 2.072 43 E HA -0.130 4.220 4.350 0.000 0.000 0.190 43 E C 1.812 178.276 176.600 -0.228 0.000 0.982 43 E CA 0.644 56.959 56.400 -0.143 0.000 0.803 43 E CB -0.178 29.446 29.700 -0.127 0.000 0.755 43 E HN 0.168 nan 8.360 nan 0.000 0.453 44 L N 1.873 122.974 121.223 -0.203 0.000 1.978 44 L HA -0.305 4.035 4.340 0.000 0.000 0.218 44 L C 2.180 178.997 176.870 -0.088 0.000 1.075 44 L CA 2.696 57.415 54.840 -0.202 0.000 0.767 44 L CB -1.205 40.774 42.059 -0.134 0.000 0.890 44 L HN 0.299 nan 8.230 nan 0.000 0.434 45 R N -0.177 120.288 120.500 -0.058 0.000 2.292 45 R HA -0.242 4.098 4.340 0.000 0.000 0.223 45 R C 2.154 178.455 176.300 0.002 0.000 1.088 45 R CA 1.922 58.007 56.100 -0.025 0.000 0.849 45 R CB -2.089 28.184 30.300 -0.045 0.000 0.852 45 R HN 0.362 nan 8.270 nan 0.000 0.424 46 G N 0.355 109.134 108.800 -0.034 0.000 2.681 46 G HA2 -0.385 3.575 3.960 0.000 0.000 0.224 46 G HA3 -0.385 3.575 3.960 0.000 0.000 0.224 46 G C 1.289 176.203 174.900 0.024 0.000 1.100 46 G CA 1.242 46.320 45.100 -0.036 0.000 0.743 46 G HN 0.487 nan 8.290 nan 0.000 0.612 47 F N 1.246 121.123 119.950 -0.122 0.000 2.051 47 F HA -0.179 4.348 4.527 -0.000 0.000 0.296 47 F C 2.813 178.622 175.800 0.014 0.000 1.122 47 F CA 2.267 60.215 58.000 -0.086 0.000 1.201 47 F CB -0.249 38.653 39.000 -0.162 0.000 0.978 47 F HN 0.064 nan 8.300 nan 0.000 0.472 48 V N -0.036 120.134 119.914 0.426 0.000 2.237 48 V HA -0.331 3.789 4.120 0.000 0.000 0.245 48 V C 1.891 178.098 176.094 0.188 0.000 1.046 48 V CA 2.182 64.664 62.300 0.304 0.000 1.007 48 V CB -1.255 30.678 31.823 0.182 0.000 0.638 48 V HN 0.248 nan 8.190 nan 0.000 0.445 49 D N -0.211 120.260 120.400 0.118 0.000 2.263 49 D HA -0.296 4.344 4.640 0.000 0.000 0.193 49 D C 2.013 178.403 176.300 0.149 0.000 1.013 49 D CA 2.251 56.290 54.000 0.064 0.000 0.892 49 D CB -0.290 40.431 40.800 -0.131 0.000 0.909 49 D HN 0.834 nan 8.370 nan 0.000 0.449 50 H N -1.150 117.930 119.070 0.017 0.000 2.436 50 H HA 0.044 4.600 4.556 -0.000 0.000 0.294 50 H C 1.663 177.020 175.328 0.048 0.000 1.048 50 H CA 0.748 56.802 56.048 0.010 0.000 1.353 50 H CB -0.014 29.684 29.762 -0.106 0.000 1.414 50 H HN 0.021 nan 8.280 nan 0.000 0.536 51 L N 0.430 121.645 121.223 -0.013 0.000 2.093 51 L HA -0.119 4.221 4.340 0.000 0.000 0.208 51 L C 2.065 178.864 176.870 -0.118 0.000 1.085 51 L CA 0.861 55.663 54.840 -0.063 0.000 0.755 51 L CB -0.677 41.427 42.059 0.074 0.000 0.904 51 L HN 0.430 nan 8.230 nan 0.000 0.435 52 I N -1.121 119.438 120.570 -0.018 0.000 2.163 52 I HA -0.297 3.873 4.170 0.000 0.000 0.240 52 I C 2.544 178.605 176.117 -0.092 0.000 1.081 52 I CA 1.379 62.639 61.300 -0.067 0.000 1.353 52 I CB -1.449 36.584 38.000 0.056 0.000 1.054 52 I HN 0.404 nan 8.210 nan 0.000 0.407 53 H N 0.840 119.931 119.070 0.035 0.000 2.431 53 H HA -0.198 4.358 4.556 -0.000 0.000 0.297 53 H C 2.173 177.440 175.328 -0.101 0.000 1.115 53 H CA 1.487 57.569 56.048 0.055 0.000 1.277 53 H CB 0.206 30.039 29.762 0.118 0.000 1.372 53 H HN 0.086 nan 8.280 nan 0.000 0.516 54 L N 0.726 121.870 121.223 -0.132 0.000 2.056 54 L HA -0.050 4.290 4.340 0.000 0.000 0.207 54 L C 2.758 179.578 176.870 -0.084 0.000 1.078 54 L CA 1.703 56.468 54.840 -0.126 0.000 0.749 54 L CB -1.351 40.605 42.059 -0.172 0.000 0.901 54 L HN 0.242 nan 8.230 nan 0.000 0.433 55 A N -1.712 120.935 122.820 -0.290 0.000 2.216 55 A HA -0.175 4.145 4.320 0.000 0.000 0.214 55 A C 2.257 179.723 177.584 -0.198 0.000 1.160 55 A CA 1.157 52.883 52.037 -0.519 0.000 0.725 55 A CB -0.339 18.088 19.000 -0.955 0.000 0.784 55 A HN 0.267 nan 8.150 nan 0.000 0.472 56 K N 0.288 120.567 120.400 -0.200 0.000 2.031 56 K HA 0.024 4.344 4.320 0.000 0.000 0.205 56 K C 1.316 177.865 176.600 -0.086 0.000 1.049 56 K CA 0.689 56.859 56.287 -0.196 0.000 0.939 56 K CB -0.067 32.213 32.500 -0.367 0.000 0.717 56 K HN 0.533 nan 8.250 nan 0.000 0.438 57 R N -1.659 118.811 120.500 -0.049 0.000 3.064 57 R HA 0.153 4.493 4.340 0.000 0.000 0.280 57 R C 1.241 177.592 176.300 0.085 0.000 1.182 57 R CA 0.602 56.713 56.100 0.017 0.000 1.155 57 R CB -0.101 30.224 30.300 0.043 0.000 1.112 57 R HN 0.354 nan 8.270 nan 0.000 0.564 58 G N -0.062 108.791 108.800 0.088 0.000 2.599 58 G HA2 -0.081 3.879 3.960 0.000 0.000 0.196 58 G HA3 -0.081 3.879 3.960 0.000 0.000 0.196 58 G C -0.574 174.344 174.900 0.031 0.000 1.148 58 G CA -0.184 44.980 45.100 0.105 0.000 0.809 58 G HN 0.726 nan 8.290 nan 0.000 0.764 59 D N 1.347 121.769 120.400 0.037 0.000 2.836 59 D HA -0.162 4.478 4.640 0.000 0.000 0.220 59 D C 1.561 177.857 176.300 -0.006 0.000 1.094 59 D CA -0.176 53.841 54.000 0.028 0.000 0.820 59 D CB 0.734 41.578 40.800 0.073 0.000 1.171 59 D HN 0.135 nan 8.370 nan 0.000 0.507 60 L N 1.593 122.799 121.223 -0.027 0.000 2.089 60 L HA -0.323 4.017 4.340 0.000 0.000 0.213 60 L C 2.169 179.048 176.870 0.015 0.000 1.079 60 L CA 1.976 56.780 54.840 -0.060 0.000 0.758 60 L CB -0.474 41.567 42.059 -0.031 0.000 0.891 60 L HN 0.649 nan 8.230 nan 0.000 0.433 61 H N 0.117 119.170 119.070 -0.028 0.000 2.353 61 H HA -0.201 4.355 4.556 -0.000 0.000 0.298 61 H C 2.016 177.358 175.328 0.023 0.000 1.103 61 H CA 1.944 57.993 56.048 0.001 0.000 1.293 61 H CB -0.192 29.578 29.762 0.013 0.000 1.372 61 H HN 0.485 nan 8.280 nan 0.000 0.501 62 A N 0.841 123.617 122.820 -0.073 0.000 1.841 62 A HA -0.152 4.168 4.320 0.000 0.000 0.214 62 A C 2.534 180.136 177.584 0.030 0.000 1.195 62 A CA 1.557 53.557 52.037 -0.062 0.000 0.611 62 A CB -0.835 18.217 19.000 0.087 0.000 0.835 62 A HN 0.484 nan 8.150 nan 0.000 0.443 63 R N -0.454 120.014 120.500 -0.053 0.000 2.159 63 R HA -0.255 4.085 4.340 0.000 0.000 0.249 63 R C 2.494 178.777 176.300 -0.028 0.000 1.136 63 R CA 2.269 58.234 56.100 -0.225 0.000 0.951 63 R CB -0.315 29.661 30.300 -0.541 0.000 0.876 63 R HN 0.575 nan 8.270 nan 0.000 0.440 64 R N -0.167 120.315 120.500 -0.030 0.000 2.080 64 R HA -0.183 4.157 4.340 0.000 0.000 0.236 64 R C 2.345 178.664 176.300 0.031 0.000 1.137 64 R CA 1.608 57.717 56.100 0.014 0.000 0.943 64 R CB -0.578 29.752 30.300 0.049 0.000 0.846 64 R HN 0.122 nan 8.270 nan 0.000 0.431 65 L N 0.366 121.583 121.223 -0.009 0.000 1.965 65 L HA -0.250 4.090 4.340 0.000 0.000 0.226 65 L C 2.437 179.346 176.870 0.066 0.000 1.083 65 L CA 1.702 56.543 54.840 0.001 0.000 0.790 65 L CB -1.140 40.883 42.059 -0.061 0.000 0.898 65 L HN 0.006 nan 8.230 nan 0.000 0.439 66 V N -0.651 119.326 119.914 0.104 0.000 2.439 66 V HA -0.272 3.848 4.120 0.000 0.000 0.253 66 V C 2.233 178.413 176.094 0.143 0.000 1.074 66 V CA 1.029 63.413 62.300 0.140 0.000 1.076 66 V CB -0.668 31.279 31.823 0.207 0.000 0.664 66 V HN 0.342 nan 8.190 nan 0.000 0.461 67 L N -0.210 121.088 121.223 0.126 0.000 2.622 67 L HA 0.046 4.386 4.340 0.000 0.000 0.233 67 L C 2.179 179.101 176.870 0.088 0.000 1.156 67 L CA 1.455 56.357 54.840 0.103 0.000 0.866 67 L CB -1.086 41.016 42.059 0.072 0.000 0.980 67 L HN 0.324 nan 8.230 nan 0.000 0.448 68 R N -1.492 119.062 120.500 0.089 0.000 2.237 68 R HA 0.029 4.369 4.340 0.000 0.000 0.195 68 R C 1.171 177.535 176.300 0.107 0.000 0.956 68 R CA 0.402 56.552 56.100 0.083 0.000 1.029 68 R CB 0.408 30.749 30.300 0.069 0.000 0.972 68 R HN 0.301 nan 8.270 nan 0.000 0.493 69 D N 0.528 121.010 120.400 0.137 0.000 2.394 69 D HA 0.057 4.697 4.640 0.000 0.000 0.237 69 D C 0.924 177.342 176.300 0.195 0.000 1.028 69 D CA 0.603 54.728 54.000 0.208 0.000 0.937 69 D CB -0.088 40.862 40.800 0.250 0.000 1.072 69 D HN -0.026 nan 8.370 nan 0.000 0.457 70 L N 0.348 121.680 121.223 0.180 0.000 2.479 70 L HA 0.227 4.567 4.340 0.000 0.000 0.248 70 L C 1.198 178.133 176.870 0.109 0.000 1.205 70 L CA 0.109 55.032 54.840 0.138 0.000 0.817 70 L CB 0.556 42.693 42.059 0.129 0.000 1.162 70 L HN -0.033 nan 8.230 nan 0.000 0.486 71 Q N -0.812 119.039 119.800 0.084 0.000 2.286 71 Q HA 0.014 4.354 4.340 0.000 0.000 0.243 71 Q C -0.265 175.769 176.000 0.056 0.000 0.752 71 Q CA -0.195 55.650 55.803 0.070 0.000 0.950 71 Q CB 0.628 29.403 28.738 0.061 0.000 1.253 71 Q HN 0.638 nan 8.270 nan 0.000 0.492 72 D N 0.980 121.409 120.400 0.049 0.000 2.380 72 D HA -0.029 4.611 4.640 0.000 0.000 0.270 72 D C 1.094 177.420 176.300 0.043 0.000 1.363 72 D CA 0.256 54.278 54.000 0.037 0.000 1.057 72 D CB 0.582 41.398 40.800 0.027 0.000 1.096 72 D HN 0.123 nan 8.370 nan 0.000 0.524 73 V N 4.058 123.995 119.914 0.040 0.000 2.265 73 V HA -0.411 3.709 4.120 0.000 0.000 0.259 73 V C 2.475 178.596 176.094 0.045 0.000 1.084 73 V CA 2.331 64.655 62.300 0.040 0.000 1.076 73 V CB -0.712 31.125 31.823 0.023 0.000 0.680 73 V HN 0.503 nan 8.190 nan 0.000 0.452 74 K N -0.383 120.037 120.400 0.033 0.000 2.015 74 K HA -0.190 4.130 4.320 0.000 0.000 0.216 74 K C 2.013 178.639 176.600 0.043 0.000 1.052 74 K CA 1.678 57.983 56.287 0.030 0.000 0.937 74 K CB -0.969 31.541 32.500 0.016 0.000 0.719 74 K HN 0.291 nan 8.250 nan 0.000 0.446 75 L N 0.639 121.886 121.223 0.039 0.000 2.151 75 L HA -0.218 4.122 4.340 0.000 0.000 0.215 75 L C 2.219 179.137 176.870 0.080 0.000 1.084 75 L CA 1.479 56.344 54.840 0.042 0.000 0.764 75 L CB -0.895 41.186 42.059 0.036 0.000 0.891 75 L HN 0.159 nan 8.230 nan 0.000 0.435 76 V N 0.270 120.256 119.914 0.120 0.000 2.233 76 V HA -0.347 3.773 4.120 0.000 0.000 0.247 76 V C 2.757 179.026 176.094 0.293 0.000 1.050 76 V CA 2.076 64.519 62.300 0.238 0.000 1.010 76 V CB -0.258 31.684 31.823 0.198 0.000 0.637 76 V HN 0.510 nan 8.190 nan 0.000 0.444 77 R N -0.276 120.324 120.500 0.166 0.000 2.103 77 R HA -0.265 4.075 4.340 0.000 0.000 0.242 77 R C 2.387 178.758 176.300 0.119 0.000 1.142 77 R CA 2.098 58.278 56.100 0.134 0.000 0.960 77 R CB -0.506 29.830 30.300 0.061 0.000 0.858 77 R HN 0.546 nan 8.270 nan 0.000 0.439 78 K N 1.277 121.723 120.400 0.076 0.000 2.009 78 K HA -0.147 4.173 4.320 0.000 0.000 0.210 78 K C 2.147 178.758 176.600 0.019 0.000 1.049 78 K CA 1.218 57.526 56.287 0.035 0.000 0.929 78 K CB -0.210 32.298 32.500 0.014 0.000 0.714 78 K HN 0.141 nan 8.250 nan 0.000 0.440 79 L N 0.282 121.513 121.223 0.012 0.000 1.971 79 L HA -0.206 4.134 4.340 0.000 0.000 0.215 79 L C 2.252 179.007 176.870 -0.192 0.000 1.072 79 L CA 1.749 56.524 54.840 -0.109 0.000 0.758 79 L CB -0.359 41.590 42.059 -0.183 0.000 0.889 79 L HN 0.243 nan 8.230 nan 0.000 0.433 80 F N 0.523 120.458 119.950 -0.024 0.000 2.269 80 F HA -0.191 4.336 4.527 0.000 0.000 0.301 80 F C 0.565 176.338 175.800 -0.046 0.000 1.082 80 F CA 1.096 59.075 58.000 -0.035 0.000 1.360 80 F CB -0.146 38.837 39.000 -0.028 0.000 1.041 80 F HN 0.375 nan 8.300 nan 0.000 0.512 81 D N -1.455 119.002 120.400 0.095 0.000 2.735 81 D HA 0.264 4.904 4.640 0.000 0.000 0.291 81 D C 0.238 176.531 176.300 -0.011 0.000 1.205 81 D CA -0.142 53.877 54.000 0.032 0.000 0.777 81 D CB 0.232 41.060 40.800 0.048 0.000 1.234 81 D HN 0.334 nan 8.370 nan 0.000 0.520 82 E N -0.378 119.791 120.200 -0.053 0.000 1.474 82 E HA -0.048 4.302 4.350 0.000 0.000 0.228 82 E C 0.724 177.254 176.600 -0.116 0.000 1.061 82 E CA -0.096 56.262 56.400 -0.069 0.000 1.329 82 E CB -0.186 29.491 29.700 -0.039 0.000 4.423 82 E HN 0.077 nan 8.360 nan 0.000 0.784 83 I N 1.578 122.080 120.570 -0.112 0.000 2.339 83 I HA 0.000 4.170 4.170 0.000 0.000 0.245 83 I C 2.589 178.576 176.117 -0.216 0.000 1.096 83 I CA 1.386 62.607 61.300 -0.132 0.000 1.408 83 I CB -0.820 37.130 38.000 -0.084 0.000 1.092 83 I HN 0.196 nan 8.210 nan 0.000 0.423 84 A N 2.212 124.914 122.820 -0.197 0.000 1.845 84 A HA -0.118 4.202 4.320 0.000 0.000 0.215 84 A C 0.085 177.524 177.584 -0.242 0.000 1.195 84 A CA 1.743 53.653 52.037 -0.212 0.000 0.616 84 A CB -2.134 16.756 19.000 -0.185 0.000 0.832 84 A HN 0.275 nan 8.150 nan 0.000 0.443 85 P HA -0.201 nan 4.420 nan 0.000 0.217 85 P C 1.118 178.256 177.300 -0.270 0.000 1.148 85 P CA 1.309 64.300 63.100 -0.182 0.000 0.828 85 P CB -0.246 31.375 31.700 -0.130 0.000 0.783 86 R N -1.609 118.626 120.500 -0.443 0.000 2.170 86 R HA -0.152 4.188 4.340 0.000 0.000 0.242 86 R C 1.072 176.958 176.300 -0.690 0.000 1.145 86 R CA 1.334 57.056 56.100 -0.631 0.000 0.984 86 R CB -0.836 28.908 30.300 -0.926 0.000 0.869 86 R HN 0.373 nan 8.270 nan 0.000 0.455 87 Y N -0.389 119.814 120.300 -0.161 0.000 2.531 87 Y HA 0.276 4.826 4.550 -0.000 0.000 0.249 87 Y C 1.901 177.717 175.900 -0.140 0.000 1.168 87 Y CA -1.157 56.838 58.100 -0.175 0.000 1.226 87 Y CB -0.265 37.957 38.460 -0.397 0.000 1.177 87 Y HN -0.099 nan 8.280 nan 0.000 0.527 88 R N 1.193 121.662 120.500 -0.052 0.000 2.224 88 R HA -0.227 4.113 4.340 0.000 0.000 0.255 88 R C -0.349 175.956 176.300 0.008 0.000 1.130 88 R CA 2.389 58.465 56.100 -0.039 0.000 0.957 88 R CB -0.290 29.983 30.300 -0.047 0.000 0.907 88 R HN 0.244 nan 8.270 nan 0.000 0.446 89 D N 0.083 120.502 120.400 0.031 0.000 3.139 89 D HA 0.092 4.732 4.640 0.000 0.000 0.268 89 D C -0.512 175.846 176.300 0.095 0.000 1.322 89 D CA 0.086 54.117 54.000 0.053 0.000 0.940 89 D CB 0.192 41.014 40.800 0.036 0.000 1.050 89 D HN 0.174 nan 8.370 nan 0.000 0.503 90 R N 1.403 121.988 120.500 0.142 0.000 2.521 90 R HA 0.137 4.477 4.340 0.000 0.000 0.295 90 R C -0.687 175.780 176.300 0.278 0.000 1.183 90 R CA -0.492 55.735 56.100 0.212 0.000 0.957 90 R CB 0.808 31.288 30.300 0.301 0.000 1.171 90 R HN -0.009 nan 8.270 nan 0.000 0.494 91 Q N 2.811 122.720 119.800 0.181 0.000 2.359 91 Q HA 0.217 4.557 4.340 0.000 0.000 0.249 91 Q C 0.532 176.582 176.000 0.083 0.000 1.181 91 Q CA 0.518 56.415 55.803 0.157 0.000 0.897 91 Q CB 1.105 29.894 28.738 0.085 0.000 1.424 91 Q HN 0.918 nan 8.270 nan 0.000 0.478 92 G N 1.561 110.390 108.800 0.049 0.000 2.992 92 G HA2 -0.095 3.865 3.960 0.000 0.000 0.340 92 G HA3 -0.095 3.865 3.960 0.000 0.000 0.340 92 G C 0.488 175.147 174.900 -0.402 0.000 1.539 92 G CA -0.237 44.601 45.100 -0.436 0.000 0.997 92 G HN 1.327 nan 8.290 nan 0.000 0.561 93 G N -1.497 106.959 108.800 -0.572 0.000 2.255 93 G HA2 -0.101 3.859 3.960 0.000 0.000 0.239 93 G HA3 -0.101 3.859 3.960 0.000 0.000 0.239 93 G C 0.440 175.198 174.900 -0.236 0.000 1.083 93 G CA 0.830 45.752 45.100 -0.297 0.000 0.826 93 G HN 1.621 nan 8.290 nan 0.000 0.493 94 Y N -0.071 120.050 120.300 -0.298 0.000 2.465 94 Y HA 0.435 4.985 4.550 -0.000 0.000 0.311 94 Y C 1.560 177.282 175.900 -0.297 0.000 1.204 94 Y CA 0.375 58.144 58.100 -0.552 0.000 1.272 94 Y CB 0.595 38.696 38.460 -0.598 0.000 1.083 94 Y HN 0.377 nan 8.280 nan 0.000 0.508 95 T N 0.140 114.652 114.554 -0.070 0.000 2.802 95 T HA 0.484 4.834 4.350 0.000 0.000 0.311 95 T C -1.715 172.969 174.700 -0.027 0.000 1.405 95 T CA -0.825 61.262 62.100 -0.022 0.000 1.016 95 T CB 2.134 70.998 68.868 -0.007 0.000 1.352 95 T HN 0.248 nan 8.240 nan 0.000 0.498 96 R N 1.420 121.916 120.500 -0.007 0.000 2.799 96 R HA 0.818 5.158 4.340 0.000 0.000 0.270 96 R C -2.066 174.230 176.300 -0.007 0.000 1.010 96 R CA -0.630 55.465 56.100 -0.010 0.000 0.916 96 R CB 1.903 32.204 30.300 0.002 0.000 1.228 96 R HN 0.472 nan 8.270 nan 0.000 0.469 97 V N 3.729 123.636 119.914 -0.012 0.000 2.638 97 V HA 0.489 4.609 4.120 0.000 0.000 0.306 97 V C -0.681 175.408 176.094 -0.008 0.000 1.052 97 V CA -0.788 61.505 62.300 -0.011 0.000 0.885 97 V CB 1.847 33.659 31.823 -0.018 0.000 0.999 97 V HN 0.570 nan 8.190 nan 0.000 0.424 98 L N 4.303 125.522 121.223 -0.006 0.000 2.341 98 L HA 0.581 4.921 4.340 0.000 0.000 0.278 98 L C -0.008 176.858 176.870 -0.006 0.000 1.005 98 L CA -0.743 54.094 54.840 -0.005 0.000 0.818 98 L CB 1.888 43.946 42.059 -0.002 0.000 1.259 98 L HN 0.491 nan 8.230 nan 0.000 0.418 99 K N 4.780 125.176 120.400 -0.006 0.000 2.316 99 K HA 0.404 4.724 4.320 0.000 0.000 0.289 99 K C -0.777 175.820 176.600 -0.006 0.000 1.070 99 K CA -0.384 55.900 56.287 -0.006 0.000 0.928 99 K CB 1.092 33.588 32.500 -0.007 0.000 1.039 99 K HN 0.482 nan 8.250 nan 0.000 0.480 100 L N 2.821 124.040 121.223 -0.006 0.000 2.281 100 L HA 0.209 4.549 4.340 0.000 0.000 0.285 100 L C 0.620 177.486 176.870 -0.005 0.000 1.074 100 L CA -0.567 54.269 54.840 -0.006 0.000 0.817 100 L CB 1.036 43.091 42.059 -0.007 0.000 1.168 100 L HN 0.662 nan 8.230 nan 0.000 0.434 101 A N 4.605 127.422 122.820 -0.005 0.000 2.451 101 A HA 0.464 4.784 4.320 0.000 0.000 0.266 101 A C 0.081 177.662 177.584 -0.004 0.000 1.119 101 A CA 0.197 52.231 52.037 -0.004 0.000 0.786 101 A CB 0.043 19.041 19.000 -0.004 0.000 1.061 101 A HN 0.904 nan 8.150 nan 0.000 0.503 102 E N 0.260 120.458 120.200 -0.004 0.000 6.238 102 E HA -0.037 4.313 4.350 0.000 0.000 0.548 102 E C -1.045 175.552 176.600 -0.005 0.000 0.852 102 E CA -0.303 56.094 56.400 -0.004 0.000 2.951 102 E CB -0.010 29.687 29.700 -0.005 0.000 0.799 102 E HN 0.951 nan 8.360 nan 0.000 0.262 103 R N 1.431 121.928 120.500 -0.005 0.000 2.836 103 R HA 0.663 5.003 4.340 0.000 0.000 0.269 103 R C -0.552 175.745 176.300 -0.005 0.000 1.010 103 R CA -1.265 54.833 56.100 -0.005 0.000 0.930 103 R CB 1.144 31.442 30.300 -0.004 0.000 1.218 103 R HN 0.287 nan 8.270 nan 0.000 0.473 104 R N 1.036 121.533 120.500 -0.005 0.000 2.638 104 R HA 0.000 4.340 4.340 0.000 0.000 0.268 104 R C 1.052 177.350 176.300 -0.004 0.000 1.006 104 R CA 0.166 56.263 56.100 -0.004 0.000 1.088 104 R CB 0.461 30.758 30.300 -0.004 0.000 0.950 104 R HN 0.504 nan 8.270 nan 0.000 0.419 105 R N 2.126 122.624 120.500 -0.003 0.000 2.090 105 R HA -0.086 4.254 4.340 0.000 0.000 0.228 105 R C 2.114 178.412 176.300 -0.002 0.000 1.110 105 R CA 1.504 57.602 56.100 -0.003 0.000 0.973 105 R CB -0.338 29.960 30.300 -0.003 0.000 0.869 105 R HN 0.830 nan 8.270 nan 0.000 0.440 106 G N 1.830 110.629 108.800 -0.002 0.000 2.402 106 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 106 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 106 G C 0.708 175.608 174.900 -0.001 0.000 1.162 106 G CA 1.277 46.377 45.100 -0.002 0.000 0.777 106 G HN 0.542 nan 8.290 nan 0.000 0.539 107 D N -3.039 117.359 120.400 -0.002 0.000 2.527 107 D HA 0.305 4.945 4.640 0.000 0.000 0.224 107 D C 1.349 177.648 176.300 -0.002 0.000 1.217 107 D CA 0.345 54.344 54.000 -0.002 0.000 0.819 107 D CB -0.231 40.568 40.800 -0.002 0.000 1.061 107 D HN 0.340 nan 8.370 nan 0.000 0.515 108 G N 0.305 109.103 108.800 -0.003 0.000 2.356 108 G HA2 -0.066 3.894 3.960 0.000 0.000 0.296 108 G HA3 -0.066 3.894 3.960 0.000 0.000 0.296 108 G C 0.365 175.263 174.900 -0.003 0.000 1.022 108 G CA 0.232 45.331 45.100 -0.003 0.000 0.961 108 G HN 0.846 nan 8.290 nan 0.000 0.510 109 A N -0.120 122.698 122.820 -0.004 0.000 2.306 109 A HA 0.850 5.170 4.320 0.000 0.000 0.330 109 A C -1.981 175.600 177.584 -0.005 0.000 1.146 109 A CA -1.811 50.223 52.037 -0.005 0.000 0.827 109 A CB 1.129 20.126 19.000 -0.005 0.000 1.178 109 A HN 0.109 nan 8.150 nan 0.000 0.490 110 P HA 0.062 nan 4.420 nan 0.000 0.256 110 P C -0.631 176.665 177.300 -0.007 0.000 1.189 110 P CA 0.488 63.584 63.100 -0.006 0.000 0.808 110 P CB -0.042 31.655 31.700 -0.006 0.000 0.793 111 L N 3.085 124.303 121.223 -0.007 0.000 2.416 111 L HA 0.788 5.128 4.340 0.000 0.000 0.262 111 L C 0.819 177.684 176.870 -0.008 0.000 1.093 111 L CA -0.591 54.245 54.840 -0.008 0.000 0.801 111 L CB 0.459 42.513 42.059 -0.008 0.000 1.191 111 L HN 0.295 nan 8.230 nan 0.000 0.459 112 A N 0.899 123.714 122.820 -0.009 0.000 2.567 112 A HA 0.827 5.147 4.320 0.000 0.000 0.289 112 A C -1.770 175.809 177.584 -0.009 0.000 1.177 112 A CA -0.389 51.642 52.037 -0.009 0.000 0.694 112 A CB 1.585 20.579 19.000 -0.011 0.000 1.292 112 A HN 0.405 nan 8.150 nan 0.000 0.425 113 L N 0.068 121.287 121.223 -0.007 0.000 2.365 113 L HA 0.672 5.012 4.340 0.000 0.000 0.273 113 L C -0.837 176.032 176.870 -0.002 0.000 1.000 113 L CA -0.446 54.392 54.840 -0.004 0.000 0.819 113 L CB 1.888 43.946 42.059 -0.002 0.000 1.284 113 L HN 0.410 nan 8.230 nan 0.000 0.418 114 V N 3.552 123.467 119.914 0.002 0.000 2.340 114 V HA 0.398 4.518 4.120 0.000 0.000 0.277 114 V C -0.352 175.754 176.094 0.020 0.000 1.017 114 V CA -0.645 61.658 62.300 0.005 0.000 0.820 114 V CB 1.332 33.154 31.823 -0.001 0.000 1.028 114 V HN 0.822 nan 8.190 nan 0.000 0.436 115 E N 5.385 125.599 120.200 0.024 0.000 2.221 115 E HA 0.689 5.039 4.350 0.000 0.000 0.268 115 E C -1.030 175.602 176.600 0.054 0.000 0.933 115 E CA -0.984 55.440 56.400 0.041 0.000 0.809 115 E CB 2.434 32.157 29.700 0.037 0.000 1.190 115 E HN 0.410 nan 8.360 nan 0.000 0.406 116 L N 2.193 123.465 121.223 0.081 0.000 2.380 116 L HA 0.169 4.509 4.340 0.000 0.000 0.273 116 L C 0.100 177.053 176.870 0.139 0.000 1.138 116 L CA -0.851 54.061 54.840 0.120 0.000 0.832 116 L CB 1.209 43.372 42.059 0.174 0.000 1.124 116 L HN 0.471 nan 8.230 nan 0.000 0.454 117 V N 3.127 123.115 119.914 0.124 0.000 2.655 117 V HA 0.126 4.246 4.120 0.000 0.000 0.300 117 V C 0.188 176.456 176.094 0.289 0.000 1.044 117 V CA 0.599 62.981 62.300 0.136 0.000 1.095 117 V CB 1.079 32.930 31.823 0.047 0.000 0.952 117 V HN 0.882 nan 8.190 nan 0.000 0.485 118 E N 0.000 120.313 120.200 0.188 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.496 56.400 0.159 0.000 0.976 118 E CB 0.000 29.770 29.700 0.117 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440