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 2hgu_1_Q 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 0.000 176.346 176.300 0.077 0.000 0.893 2 R CA 0.000 56.126 56.100 0.044 0.000 0.921 2 R CB 0.000 30.332 30.300 0.054 0.000 0.687 3 H N 0.459 119.530 119.070 0.003 0.000 2.851 3 H HA 0.523 5.079 4.556 -0.000 0.000 0.372 3 H C -0.894 174.436 175.328 0.003 0.000 1.158 3 H CA -0.003 56.047 56.048 0.003 0.000 1.159 3 H CB 2.350 32.114 29.762 0.004 0.000 1.757 3 H HN 0.228 nan 8.280 nan 0.000 0.546 4 L N 1.454 121.757 121.223 -1.532 0.000 1.462 4 L HA 0.087 4.427 4.340 -0.000 0.000 0.064 4 L C -0.191 176.187 176.870 -0.820 0.000 1.616 4 L CA -0.249 53.926 54.840 -1.108 0.000 1.045 4 L CB -0.120 41.717 42.059 -0.370 0.000 2.016 4 L HN 0.378 nan 8.230 nan 0.000 0.421 5 K N 1.953 122.148 120.400 -0.342 0.000 2.591 5 K HA 0.196 4.516 4.320 -0.000 0.000 0.280 5 K C -0.633 175.991 176.600 0.039 0.000 0.964 5 K CA 1.038 57.263 56.287 -0.103 0.000 1.014 5 K CB 0.220 32.688 32.500 -0.052 0.000 0.877 5 K HN 0.455 nan 8.250 nan 0.000 0.502 6 S N 0.304 116.066 115.700 0.103 0.000 2.542 6 S HA 0.562 5.032 4.470 -0.000 0.000 0.276 6 S C -0.486 174.164 174.600 0.082 0.000 1.148 6 S CA -0.968 57.327 58.200 0.158 0.000 0.886 6 S CB 1.799 65.152 63.200 0.255 0.000 1.109 6 S HN 0.609 nan 8.310 nan 0.000 0.458 7 G N 1.668 110.506 108.800 0.064 0.000 2.530 7 G HA2 0.645 4.605 3.960 -0.000 0.000 0.316 7 G HA3 0.645 4.605 3.960 -0.000 0.000 0.316 7 G C -0.356 174.567 174.900 0.039 0.000 1.298 7 G CA -0.580 44.546 45.100 0.043 0.000 0.948 7 G HN 0.905 nan 8.290 nan 0.000 0.486 8 R N 0.554 121.075 120.500 0.036 0.000 3.538 8 R HA -0.165 4.175 4.340 -0.000 0.000 0.602 8 R C -1.120 175.200 176.300 0.033 0.000 0.241 8 R CA 0.855 56.975 56.100 0.035 0.000 1.856 8 R CB -0.559 29.766 30.300 0.041 0.000 0.926 8 R HN 0.753 nan 8.270 nan 0.000 0.600 9 K N 0.302 120.720 120.400 0.031 0.000 2.688 9 K HA 0.458 4.778 4.320 -0.000 0.000 0.270 9 K C -1.372 175.244 176.600 0.026 0.000 1.013 9 K CA -0.471 55.829 56.287 0.020 0.000 0.924 9 K CB 1.185 33.698 32.500 0.022 0.000 1.378 9 K HN 0.424 nan 8.250 nan 0.000 0.402 10 L N 0.888 122.121 121.223 0.016 0.000 2.518 10 L HA 0.507 4.847 4.340 -0.000 0.000 0.257 10 L C -0.550 176.326 176.870 0.010 0.000 0.980 10 L CA -1.113 53.746 54.840 0.032 0.000 0.837 10 L CB 1.903 44.005 42.059 0.072 0.000 1.410 10 L HN 0.586 nan 8.230 nan 0.000 0.410 11 N N 0.580 119.295 118.700 0.025 0.000 2.491 11 N HA 0.575 5.315 4.740 -0.000 0.000 0.279 11 N C 0.193 175.719 175.510 0.026 0.000 1.236 11 N CA -0.096 52.967 53.050 0.022 0.000 0.982 11 N CB 1.834 40.338 38.487 0.030 0.000 1.194 11 N HN 0.785 nan 8.380 nan 0.000 0.582 12 R N -1.304 119.231 120.500 0.059 0.000 3.009 12 R HA -0.262 4.078 4.340 -0.000 0.000 0.103 12 R C -0.666 175.765 176.300 0.219 0.000 0.854 12 R CA 1.526 57.707 56.100 0.136 0.000 1.467 12 R CB -1.530 28.855 30.300 0.142 0.000 0.666 12 R HN 0.920 nan 8.270 nan 0.000 0.663 13 H N -0.510 118.577 119.070 0.027 0.000 2.950 13 H HA 0.295 4.851 4.556 -0.000 0.000 0.307 13 H C 0.406 175.549 175.328 -0.308 0.000 1.403 13 H CA 0.460 56.366 56.048 -0.237 0.000 1.145 13 H CB 0.787 30.142 29.762 -0.679 0.000 1.844 13 H HN 0.294 nan 8.280 nan 0.000 0.515 14 S N 0.830 115.783 115.700 -1.246 0.000 2.345 14 S HA -0.182 4.288 4.470 -0.000 0.000 0.220 14 S C 2.077 176.099 174.600 -0.964 0.000 1.031 14 S CA 1.702 59.361 58.200 -0.902 0.000 0.996 14 S CB -1.011 61.889 63.200 -0.499 0.000 0.882 14 S HN 0.789 nan 8.310 nan 0.000 0.445 15 S N 2.481 117.377 115.700 -1.340 0.000 2.368 15 S HA -0.243 4.227 4.470 -0.000 0.000 0.225 15 S C 1.884 176.339 174.600 -0.242 0.000 1.030 15 S CA 1.305 59.259 58.200 -0.410 0.000 0.999 15 S CB -1.136 62.136 63.200 0.119 0.000 0.844 15 S HN 0.676 nan 8.310 nan 0.000 0.459 16 H N 3.204 122.130 119.070 -0.240 0.000 2.254 16 H HA -0.099 4.457 4.556 -0.000 0.000 0.294 16 H C 2.536 177.709 175.328 -0.259 0.000 1.071 16 H CA 2.037 58.013 56.048 -0.120 0.000 1.228 16 H CB -1.209 28.544 29.762 -0.016 0.000 1.358 16 H HN 0.697 nan 8.280 nan 0.000 0.495 17 R N 0.968 121.311 120.500 -0.262 0.000 2.162 17 R HA -0.192 4.148 4.340 -0.000 0.000 0.245 17 R C 2.166 177.924 176.300 -0.903 0.000 1.129 17 R CA 2.233 57.987 56.100 -0.577 0.000 0.940 17 R CB -0.897 28.993 30.300 -0.683 0.000 0.875 17 R HN 0.176 nan 8.270 nan 0.000 0.437 18 L N 0.860 121.645 121.223 -0.731 0.000 1.997 18 L HA -0.214 4.126 4.340 -0.000 0.000 0.216 18 L C 2.906 179.622 176.870 -0.257 0.000 1.074 18 L CA 2.332 56.860 54.840 -0.520 0.000 0.763 18 L CB -1.683 40.206 42.059 -0.284 0.000 0.890 18 L HN 0.604 nan 8.230 nan 0.000 0.434 19 A N -0.292 122.435 122.820 -0.155 0.000 1.903 19 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 19 A C 2.237 179.817 177.584 -0.007 0.000 1.191 19 A CA 1.974 53.988 52.037 -0.038 0.000 0.638 19 A CB -0.889 18.112 19.000 0.001 0.000 0.823 19 A HN 0.429 nan 8.150 nan 0.000 0.451 20 L N -0.832 120.367 121.223 -0.040 0.000 1.932 20 L HA -0.224 4.116 4.340 -0.000 0.000 0.217 20 L C 2.393 179.367 176.870 0.172 0.000 1.077 20 L CA 2.628 57.506 54.840 0.062 0.000 0.765 20 L CB -1.623 40.488 42.059 0.088 0.000 0.888 20 L HN 0.650 nan 8.230 nan 0.000 0.433 21 Y N -0.082 120.122 120.300 -0.160 0.000 2.073 21 Y HA -0.431 4.119 4.550 -0.000 0.000 0.270 21 Y C 2.999 178.976 175.900 0.130 0.000 1.226 21 Y CA 1.734 59.664 58.100 -0.285 0.000 1.117 21 Y CB -0.542 37.267 38.460 -1.086 0.000 0.939 21 Y HN 0.356 nan 8.280 nan 0.000 0.504 22 R N 0.793 121.495 120.500 0.337 0.000 2.092 22 R HA -0.212 4.128 4.340 -0.000 0.000 0.226 22 R C 2.323 178.737 176.300 0.189 0.000 1.140 22 R CA 1.649 57.937 56.100 0.313 0.000 0.910 22 R CB -0.665 29.747 30.300 0.187 0.000 0.822 22 R HN 0.350 nan 8.270 nan 0.000 0.433 23 N N 0.338 119.109 118.700 0.118 0.000 2.073 23 N HA -0.311 4.429 4.740 -0.000 0.000 0.199 23 N C 1.550 177.105 175.510 0.075 0.000 1.023 23 N CA 2.405 55.501 53.050 0.078 0.000 0.880 23 N CB -0.234 38.288 38.487 0.059 0.000 1.052 23 N HN 0.455 nan 8.380 nan 0.000 0.449 24 Q N 0.349 120.207 119.800 0.097 0.000 1.967 24 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 24 Q C 2.422 178.467 176.000 0.075 0.000 0.985 24 Q CA 1.693 57.543 55.803 0.079 0.000 0.839 24 Q CB -0.488 28.302 28.738 0.087 0.000 0.906 24 Q HN 0.572 nan 8.270 nan 0.000 0.423 25 A N 1.861 124.767 122.820 0.145 0.000 1.923 25 A HA -0.351 3.969 4.320 -0.000 0.000 0.222 25 A C 2.029 179.630 177.584 0.029 0.000 1.258 25 A CA 2.451 54.564 52.037 0.127 0.000 0.670 25 A CB -0.706 18.429 19.000 0.226 0.000 0.834 25 A HN 0.318 nan 8.150 nan 0.000 0.470 26 K N -0.527 119.889 120.400 0.026 0.000 1.978 26 K HA -0.121 4.199 4.320 -0.000 0.000 0.214 26 K C 2.415 178.963 176.600 -0.087 0.000 1.049 26 K CA 1.678 57.949 56.287 -0.026 0.000 0.939 26 K CB -0.409 32.087 32.500 -0.006 0.000 0.721 26 K HN 0.501 nan 8.250 nan 0.000 0.441 27 S N 2.023 117.674 115.700 -0.083 0.000 2.372 27 S HA -0.190 4.280 4.470 -0.000 0.000 0.227 27 S C 1.799 176.179 174.600 -0.366 0.000 1.044 27 S CA 1.463 59.552 58.200 -0.186 0.000 1.050 27 S CB -0.507 62.663 63.200 -0.049 0.000 0.901 27 S HN 0.300 nan 8.310 nan 0.000 0.447 28 L N 2.100 123.225 121.223 -0.164 0.000 1.970 28 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 28 L C 2.117 178.894 176.870 -0.155 0.000 1.071 28 L CA 1.871 56.639 54.840 -0.120 0.000 0.751 28 L CB -1.298 40.749 42.059 -0.021 0.000 0.889 28 L HN 0.279 nan 8.230 nan 0.000 0.432 29 L N 0.402 121.553 121.223 -0.121 0.000 2.030 29 L HA -0.330 4.010 4.340 -0.000 0.000 0.222 29 L C 2.646 179.426 176.870 -0.150 0.000 1.082 29 L CA 2.759 57.529 54.840 -0.117 0.000 0.785 29 L CB -1.689 40.309 42.059 -0.100 0.000 0.895 29 L HN 0.423 nan 8.230 nan 0.000 0.439 30 T N -0.989 113.420 114.554 -0.241 0.000 2.570 30 T HA -0.232 4.118 4.350 -0.000 0.000 0.266 30 T C 1.493 176.100 174.700 -0.155 0.000 1.071 30 T CA 1.884 63.826 62.100 -0.263 0.000 1.172 30 T CB -0.524 68.057 68.868 -0.478 0.000 0.864 30 T HN 0.457 nan 8.240 nan 0.000 0.421 31 H N 0.298 119.371 119.070 0.004 0.000 2.539 31 H HA 0.413 4.969 4.556 -0.000 0.000 0.269 31 H C 2.086 177.421 175.328 0.012 0.000 0.980 31 H CA 0.319 56.371 56.048 0.007 0.000 1.152 31 H CB -0.469 29.300 29.762 0.012 0.000 1.407 31 H HN 0.610 nan 8.280 nan 0.000 0.564 32 G N 1.458 110.293 108.800 0.059 0.000 2.220 32 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.269 32 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.269 32 G C 0.490 175.437 174.900 0.079 0.000 0.977 32 G CA 0.632 45.766 45.100 0.057 0.000 0.634 32 G HN 0.677 nan 8.290 nan 0.000 0.539 33 R N -0.620 119.939 120.500 0.099 0.000 2.644 33 R HA 0.641 4.981 4.340 -0.000 0.000 0.257 33 R C -1.814 174.554 176.300 0.114 0.000 1.082 33 R CA -0.829 55.326 56.100 0.091 0.000 0.927 33 R CB 0.785 31.132 30.300 0.079 0.000 1.258 33 R HN 0.298 nan 8.270 nan 0.000 0.459 34 I N 1.454 122.078 120.570 0.089 0.000 3.279 34 I HA 0.437 4.607 4.170 -0.000 0.000 0.315 34 I C -0.365 175.791 176.117 0.064 0.000 1.225 34 I CA -0.711 60.647 61.300 0.097 0.000 0.947 34 I CB 2.610 40.667 38.000 0.094 0.000 1.293 34 I HN 0.859 nan 8.210 nan 0.000 0.468 35 T N -0.628 113.960 114.554 0.057 0.000 2.861 35 T HA 0.844 5.194 4.350 -0.000 0.000 0.287 35 T C -0.317 174.406 174.700 0.038 0.000 1.003 35 T CA -0.495 61.630 62.100 0.041 0.000 0.977 35 T CB 2.295 71.182 68.868 0.033 0.000 0.996 35 T HN 0.915 nan 8.240 nan 0.000 0.448 36 T N -1.474 113.099 114.554 0.031 0.000 2.626 36 T HA 0.704 5.054 4.350 -0.000 0.000 0.285 36 T C -0.259 174.454 174.700 0.023 0.000 1.194 36 T CA -0.215 61.902 62.100 0.028 0.000 1.112 36 T CB 0.832 69.719 68.868 0.030 0.000 1.714 36 T HN 1.060 nan 8.240 nan 0.000 0.457 37 T N -0.439 114.128 114.554 0.021 0.000 2.902 37 T HA 0.591 4.941 4.350 -0.000 0.000 0.283 37 T C 1.553 176.262 174.700 0.016 0.000 1.009 37 T CA -0.095 62.016 62.100 0.018 0.000 1.051 37 T CB 1.121 70.000 68.868 0.018 0.000 0.999 37 T HN 0.729 nan 8.240 nan 0.000 0.474 38 V N 3.113 123.035 119.914 0.014 0.000 2.308 38 V HA -0.301 3.819 4.120 -0.000 0.000 0.251 38 V C -0.352 175.747 176.094 0.009 0.000 1.055 38 V CA 2.797 65.104 62.300 0.011 0.000 1.105 38 V CB -2.148 29.681 31.823 0.011 0.000 0.785 38 V HN 0.802 nan 8.190 nan 0.000 0.479 39 P HA -0.177 nan 4.420 nan 0.000 0.210 39 P C 1.653 178.951 177.300 -0.003 0.000 1.185 39 P CA 1.867 64.971 63.100 0.006 0.000 0.924 39 P CB -0.205 31.505 31.700 0.016 0.000 0.786 40 K N -0.588 119.817 120.400 0.008 0.000 2.137 40 K HA -0.294 4.026 4.320 -0.000 0.000 0.216 40 K C 2.048 178.635 176.600 -0.022 0.000 1.052 40 K CA 2.129 58.418 56.287 0.003 0.000 0.939 40 K CB -1.021 31.492 32.500 0.021 0.000 0.724 40 K HN 0.116 nan 8.250 nan 0.000 0.465 41 A N 1.813 124.630 122.820 -0.006 0.000 1.824 41 A HA -0.221 4.099 4.320 -0.000 0.000 0.215 41 A C 1.875 179.448 177.584 -0.019 0.000 1.209 41 A CA 1.737 53.771 52.037 -0.005 0.000 0.614 41 A CB -0.463 18.542 19.000 0.008 0.000 0.852 41 A HN 0.134 nan 8.150 nan 0.000 0.447 42 K N -0.461 119.930 120.400 -0.015 0.000 2.081 42 K HA -0.293 4.027 4.320 -0.000 0.000 0.222 42 K C 1.870 178.443 176.600 -0.045 0.000 1.055 42 K CA 2.298 58.573 56.287 -0.019 0.000 0.954 42 K CB -0.666 31.826 32.500 -0.013 0.000 0.732 42 K HN 0.571 nan 8.250 nan 0.000 0.458 43 E N 0.849 120.996 120.200 -0.088 0.000 2.015 43 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 43 E C 1.873 178.330 176.600 -0.239 0.000 0.991 43 E CA 0.456 56.743 56.400 -0.189 0.000 0.802 43 E CB -0.392 29.134 29.700 -0.290 0.000 0.759 43 E HN 0.112 nan 8.360 nan 0.000 0.447 44 L N 1.343 122.426 121.223 -0.234 0.000 2.197 44 L HA -0.234 4.106 4.340 -0.000 0.000 0.215 44 L C 2.258 179.132 176.870 0.007 0.000 1.095 44 L CA 1.851 56.614 54.840 -0.129 0.000 0.764 44 L CB -0.697 41.333 42.059 -0.049 0.000 0.897 44 L HN 0.203 nan 8.230 nan 0.000 0.436 45 R N -0.431 120.063 120.500 -0.010 0.000 2.092 45 R HA -0.140 4.200 4.340 -0.000 0.000 0.226 45 R C 2.265 178.593 176.300 0.048 0.000 1.140 45 R CA 1.794 57.910 56.100 0.027 0.000 0.910 45 R CB -0.909 29.400 30.300 0.014 0.000 0.822 45 R HN 0.337 nan 8.270 nan 0.000 0.433 46 G N 0.509 109.326 108.800 0.028 0.000 2.556 46 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.220 46 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.220 46 G C 1.282 176.268 174.900 0.143 0.000 1.156 46 G CA 1.144 46.283 45.100 0.064 0.000 0.766 46 G HN 0.412 nan 8.290 nan 0.000 0.583 47 F N 1.192 121.096 119.950 -0.077 0.000 2.014 47 F HA -0.086 4.441 4.527 -0.000 0.000 0.295 47 F C 2.883 178.658 175.800 -0.043 0.000 1.145 47 F CA 1.580 59.541 58.000 -0.066 0.000 1.178 47 F CB -0.740 38.155 39.000 -0.175 0.000 0.972 47 F HN 0.002 nan 8.300 nan 0.000 0.476 48 V N 0.417 120.370 119.914 0.064 0.000 2.568 48 V HA -0.306 3.814 4.120 -0.000 0.000 0.253 48 V C 1.968 178.050 176.094 -0.021 0.000 1.072 48 V CA 1.960 64.220 62.300 -0.066 0.000 1.084 48 V CB -0.864 30.977 31.823 0.029 0.000 0.676 48 V HN 0.300 nan 8.190 nan 0.000 0.469 49 D N -0.301 120.133 120.400 0.058 0.000 2.137 49 D HA -0.240 4.400 4.640 -0.000 0.000 0.193 49 D C 2.138 178.521 176.300 0.138 0.000 0.993 49 D CA 2.048 56.114 54.000 0.109 0.000 0.846 49 D CB -0.356 40.493 40.800 0.083 0.000 0.990 49 D HN 0.668 nan 8.370 nan 0.000 0.448 50 H N 0.124 119.224 119.070 0.050 0.000 2.352 50 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 50 H C 2.032 177.381 175.328 0.034 0.000 1.097 50 H CA 1.389 57.466 56.048 0.048 0.000 1.311 50 H CB -0.802 28.955 29.762 -0.008 0.000 1.377 50 H HN 0.093 nan 8.280 nan 0.000 0.504 51 L N 0.349 121.087 121.223 -0.809 0.000 1.976 51 L HA -0.236 4.104 4.340 -0.000 0.000 0.223 51 L C 2.794 179.529 176.870 -0.225 0.000 1.081 51 L CA 2.123 56.529 54.840 -0.724 0.000 0.784 51 L CB -0.954 40.782 42.059 -0.539 0.000 0.896 51 L HN 0.408 nan 8.230 nan 0.000 0.438 52 I N -1.155 119.378 120.570 -0.061 0.000 2.264 52 I HA -0.353 3.817 4.170 -0.000 0.000 0.248 52 I C 2.592 178.841 176.117 0.220 0.000 1.111 52 I CA 1.797 63.138 61.300 0.069 0.000 1.382 52 I CB -0.825 37.228 38.000 0.088 0.000 1.060 52 I HN 0.520 nan 8.210 nan 0.000 0.418 53 H N 0.958 120.176 119.070 0.247 0.000 2.357 53 H HA -0.229 4.327 4.556 -0.000 0.000 0.296 53 H C 2.185 177.651 175.328 0.230 0.000 1.108 53 H CA 2.087 58.324 56.048 0.316 0.000 1.273 53 H CB -0.356 29.591 29.762 0.308 0.000 1.367 53 H HN 0.302 nan 8.280 nan 0.000 0.498 54 L N 0.787 122.295 121.223 0.474 0.000 2.056 54 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 54 L C 2.960 180.059 176.870 0.383 0.000 1.078 54 L CA 1.704 56.784 54.840 0.400 0.000 0.749 54 L CB -1.264 41.004 42.059 0.348 0.000 0.901 54 L HN 0.356 nan 8.230 nan 0.000 0.433 55 A N -0.145 122.864 122.820 0.316 0.000 1.915 55 A HA -0.342 3.978 4.320 -0.000 0.000 0.220 55 A C 2.236 179.659 177.584 -0.269 0.000 1.198 55 A CA 2.565 54.791 52.037 0.315 0.000 0.647 55 A CB -0.550 18.513 19.000 0.104 0.000 0.825 55 A HN 0.563 nan 8.150 nan 0.000 0.456 56 K N -1.235 119.080 120.400 -0.142 0.000 1.991 56 K HA -0.090 4.230 4.320 -0.000 0.000 0.207 56 K C 2.212 178.698 176.600 -0.189 0.000 1.045 56 K CA 0.884 57.030 56.287 -0.235 0.000 0.937 56 K CB -0.385 32.028 32.500 -0.144 0.000 0.720 56 K HN 0.369 nan 8.250 nan 0.000 0.438 57 R N 1.322 121.851 120.500 0.048 0.000 2.311 57 R HA -0.231 4.109 4.340 -0.000 0.000 0.255 57 R C 0.442 176.776 176.300 0.057 0.000 1.101 57 R CA 1.872 58.056 56.100 0.139 0.000 0.948 57 R CB -1.064 29.398 30.300 0.271 0.000 0.943 57 R HN 0.546 nan 8.270 nan 0.000 0.448 58 G N 1.489 110.283 108.800 -0.011 0.000 2.978 58 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.686 58 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.686 58 G C -0.539 174.552 174.900 0.318 0.000 1.288 58 G CA 0.369 45.380 45.100 -0.149 0.000 1.026 58 G HN 0.969 nan 8.290 nan 0.000 0.587 59 D N -0.471 120.309 120.400 0.633 0.000 8.745 59 D HA -0.176 4.464 4.640 -0.000 0.000 0.325 59 D C 1.392 177.829 176.300 0.229 0.000 2.714 59 D CA 0.190 54.390 54.000 0.333 0.000 2.185 59 D CB -0.793 40.127 40.800 0.201 0.000 1.205 59 D HN 1.451 nan 8.370 nan 0.000 1.028 60 L N -0.873 120.436 121.223 0.143 0.000 1.951 60 L HA -0.215 4.125 4.340 -0.000 0.000 0.222 60 L C 2.705 179.633 176.870 0.096 0.000 1.078 60 L CA 1.773 56.669 54.840 0.093 0.000 0.778 60 L CB -1.374 40.746 42.059 0.102 0.000 0.893 60 L HN 0.472 nan 8.230 nan 0.000 0.436 61 H N 0.241 119.330 119.070 0.033 0.000 2.253 61 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 61 H C 2.363 177.704 175.328 0.021 0.000 1.064 61 H CA 1.599 57.662 56.048 0.025 0.000 1.264 61 H CB 0.065 29.851 29.762 0.041 0.000 1.371 61 H HN 0.419 nan 8.280 nan 0.000 0.493 62 A N 1.518 124.457 122.820 0.199 0.000 1.894 62 A HA -0.336 3.984 4.320 -0.000 0.000 0.220 62 A C 2.441 179.964 177.584 -0.102 0.000 1.237 62 A CA 2.504 54.642 52.037 0.168 0.000 0.660 62 A CB -0.918 18.359 19.000 0.462 0.000 0.835 62 A HN 0.492 nan 8.150 nan 0.000 0.461 63 R N -0.793 119.488 120.500 -0.364 0.000 2.115 63 R HA -0.259 4.081 4.340 -0.000 0.000 0.239 63 R C 2.586 178.693 176.300 -0.322 0.000 1.133 63 R CA 2.015 57.729 56.100 -0.644 0.000 0.935 63 R CB -0.682 29.292 30.300 -0.543 0.000 0.853 63 R HN 0.804 nan 8.270 nan 0.000 0.433 64 R N 1.428 121.798 120.500 -0.217 0.000 2.136 64 R HA -0.243 4.097 4.340 -0.000 0.000 0.242 64 R C 2.181 178.376 176.300 -0.175 0.000 1.131 64 R CA 2.237 58.225 56.100 -0.188 0.000 0.937 64 R CB -0.950 29.214 30.300 -0.227 0.000 0.863 64 R HN 0.375 nan 8.270 nan 0.000 0.435 65 L N 0.850 121.977 121.223 -0.161 0.000 1.973 65 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 65 L C 2.597 179.414 176.870 -0.090 0.000 1.073 65 L CA 1.438 56.218 54.840 -0.101 0.000 0.746 65 L CB -0.320 41.717 42.059 -0.037 0.000 0.891 65 L HN 0.137 nan 8.230 nan 0.000 0.433 66 V N 0.740 120.595 119.914 -0.098 0.000 2.546 66 V HA -0.316 3.804 4.120 -0.000 0.000 0.254 66 V C 2.454 178.469 176.094 -0.131 0.000 1.076 66 V CA 1.657 63.878 62.300 -0.132 0.000 1.087 66 V CB -0.675 31.065 31.823 -0.139 0.000 0.674 66 V HN 0.492 nan 8.190 nan 0.000 0.470 67 L N 0.881 122.013 121.223 -0.151 0.000 1.994 67 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 67 L C 2.578 179.395 176.870 -0.088 0.000 1.071 67 L CA 2.519 57.280 54.840 -0.132 0.000 0.745 67 L CB -0.968 40.997 42.059 -0.157 0.000 0.892 67 L HN 0.315 nan 8.230 nan 0.000 0.431 68 R N -0.184 120.266 120.500 -0.083 0.000 2.198 68 R HA -0.269 4.071 4.340 -0.000 0.000 0.258 68 R C 1.553 177.836 176.300 -0.029 0.000 1.173 68 R CA 2.633 58.702 56.100 -0.053 0.000 0.991 68 R CB -0.128 30.143 30.300 -0.048 0.000 0.879 68 R HN 0.552 nan 8.270 nan 0.000 0.460 69 D N -0.673 119.706 120.400 -0.035 0.000 2.320 69 D HA 0.000 4.640 4.640 -0.000 0.000 0.228 69 D C 1.764 178.064 176.300 -0.001 0.000 0.978 69 D CA 1.038 55.038 54.000 -0.001 0.000 0.905 69 D CB -0.008 40.792 40.800 0.001 0.000 1.051 69 D HN 0.122 nan 8.370 nan 0.000 0.471 70 L N 0.124 121.328 121.223 -0.032 0.000 2.201 70 L HA -0.038 4.302 4.340 -0.000 0.000 0.212 70 L C 0.092 176.948 176.870 -0.024 0.000 1.105 70 L CA 0.597 55.422 54.840 -0.025 0.000 0.775 70 L CB -0.705 41.324 42.059 -0.050 0.000 0.913 70 L HN 0.187 nan 8.230 nan 0.000 0.440 71 Q N 1.273 121.052 119.800 -0.036 0.000 2.382 71 Q HA -0.230 4.110 4.340 -0.000 0.000 0.345 71 Q C -0.713 175.269 176.000 -0.031 0.000 1.281 71 Q CA 0.956 56.739 55.803 -0.033 0.000 1.011 71 Q CB -0.925 27.802 28.738 -0.018 0.000 1.113 71 Q HN 0.535 nan 8.270 nan 0.000 0.299 72 D N -1.112 119.264 120.400 -0.041 0.000 2.242 72 D HA 0.068 4.708 4.640 -0.000 0.000 0.153 72 D C 0.405 176.680 176.300 -0.042 0.000 0.952 72 D CA 0.273 54.252 54.000 -0.034 0.000 1.009 72 D CB 0.189 40.973 40.800 -0.026 0.000 4.090 72 D HN 0.042 nan 8.370 nan 0.000 0.505 73 V N 2.905 122.797 119.914 -0.037 0.000 2.214 73 V HA -0.157 3.963 4.120 -0.000 0.000 0.244 73 V C 2.273 178.350 176.094 -0.029 0.000 1.045 73 V CA 1.747 64.025 62.300 -0.037 0.000 0.993 73 V CB -1.125 30.683 31.823 -0.026 0.000 0.633 73 V HN 0.541 nan 8.190 nan 0.000 0.449 74 K N 0.532 120.921 120.400 -0.019 0.000 1.987 74 K HA -0.263 4.057 4.320 -0.000 0.000 0.232 74 K C 2.087 178.677 176.600 -0.017 0.000 1.034 74 K CA 2.542 58.821 56.287 -0.013 0.000 1.013 74 K CB -1.383 31.111 32.500 -0.009 0.000 0.736 74 K HN 0.551 nan 8.250 nan 0.000 0.446 75 L N 0.242 121.451 121.223 -0.023 0.000 1.944 75 L HA -0.277 4.063 4.340 -0.000 0.000 0.218 75 L C 2.020 178.872 176.870 -0.031 0.000 1.075 75 L CA 1.593 56.414 54.840 -0.031 0.000 0.767 75 L CB -0.551 41.485 42.059 -0.039 0.000 0.890 75 L HN 0.155 nan 8.230 nan 0.000 0.434 76 V N 0.378 120.265 119.914 -0.044 0.000 2.241 76 V HA -0.511 3.609 4.120 -0.000 0.000 0.256 76 V C 2.703 178.782 176.094 -0.025 0.000 1.060 76 V CA 2.900 65.161 62.300 -0.064 0.000 1.065 76 V CB -0.768 30.994 31.823 -0.102 0.000 0.685 76 V HN 0.566 nan 8.190 nan 0.000 0.467 77 R N -0.253 120.235 120.500 -0.019 0.000 2.070 77 R HA -0.199 4.141 4.340 -0.000 0.000 0.233 77 R C 2.374 178.716 176.300 0.070 0.000 1.137 77 R CA 1.749 57.876 56.100 0.043 0.000 0.945 77 R CB -0.570 29.739 30.300 0.016 0.000 0.845 77 R HN 0.543 nan 8.270 nan 0.000 0.430 78 K N 1.538 121.952 120.400 0.022 0.000 2.107 78 K HA -0.235 4.085 4.320 -0.000 0.000 0.211 78 K C 2.162 178.765 176.600 0.004 0.000 1.049 78 K CA 1.725 58.017 56.287 0.008 0.000 0.927 78 K CB -0.240 32.254 32.500 -0.009 0.000 0.714 78 K HN 0.214 nan 8.250 nan 0.000 0.452 79 L N -0.266 120.964 121.223 0.012 0.000 1.948 79 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 79 L C 2.134 179.026 176.870 0.036 0.000 1.074 79 L CA 1.695 56.529 54.840 -0.010 0.000 0.753 79 L CB -0.730 41.333 42.059 0.005 0.000 0.888 79 L HN 0.107 nan 8.230 nan 0.000 0.432 80 F N 1.720 121.617 119.950 -0.089 0.000 2.082 80 F HA -0.362 4.165 4.527 -0.000 0.000 0.298 80 F C 2.351 178.112 175.800 -0.065 0.000 1.091 80 F CA 2.431 60.390 58.000 -0.069 0.000 1.230 80 F CB -0.509 38.463 39.000 -0.046 0.000 0.983 80 F HN 0.636 nan 8.300 nan 0.000 0.485 81 D N -2.274 118.154 120.400 0.046 0.000 2.380 81 D HA -0.049 4.591 4.640 -0.000 0.000 0.212 81 D C 1.806 178.073 176.300 -0.055 0.000 1.021 81 D CA 0.489 54.469 54.000 -0.033 0.000 0.884 81 D CB -0.786 40.028 40.800 0.024 0.000 1.001 81 D HN 0.230 nan 8.370 nan 0.000 0.506 82 E N 0.054 120.227 120.200 -0.045 0.000 2.112 82 E HA -0.005 4.345 4.350 -0.000 0.000 0.190 82 E C 1.724 178.270 176.600 -0.089 0.000 0.979 82 E CA 0.720 57.088 56.400 -0.054 0.000 0.814 82 E CB 0.423 30.097 29.700 -0.042 0.000 0.762 82 E HN 0.358 nan 8.360 nan 0.000 0.460 83 I N -0.975 119.507 120.570 -0.148 0.000 4.033 83 I HA 0.147 4.317 4.170 -0.000 0.000 0.296 83 I C 2.310 178.244 176.117 -0.306 0.000 1.210 83 I CA 0.594 61.748 61.300 -0.244 0.000 1.341 83 I CB -1.624 36.158 38.000 -0.364 0.000 1.369 83 I HN -0.157 nan 8.210 nan 0.000 0.453 84 A N 2.859 125.498 122.820 -0.302 0.000 1.923 84 A HA -0.221 4.099 4.320 -0.000 0.000 0.222 84 A C 0.044 177.508 177.584 -0.200 0.000 1.258 84 A CA 2.710 54.569 52.037 -0.296 0.000 0.670 84 A CB -2.338 16.450 19.000 -0.353 0.000 0.834 84 A HN 0.271 nan 8.150 nan 0.000 0.470 85 P HA -0.241 nan 4.420 nan 0.000 0.209 85 P C 1.261 178.536 177.300 -0.042 0.000 1.167 85 P CA 1.927 64.966 63.100 -0.102 0.000 0.941 85 P CB -0.327 31.323 31.700 -0.082 0.000 0.787 86 R N -1.740 118.767 120.500 0.011 0.000 2.228 86 R HA -0.220 4.120 4.340 -0.000 0.000 0.259 86 R C 2.362 178.754 176.300 0.153 0.000 1.183 86 R CA 1.720 57.875 56.100 0.092 0.000 1.002 86 R CB -1.198 29.193 30.300 0.151 0.000 0.879 86 R HN 0.433 nan 8.270 nan 0.000 0.467 87 Y N 0.144 120.269 120.300 -0.292 0.000 2.397 87 Y HA 0.059 4.609 4.550 -0.000 0.000 0.292 87 Y C 1.178 176.814 175.900 -0.440 0.000 1.115 87 Y CA -0.709 57.085 58.100 -0.511 0.000 1.208 87 Y CB 0.230 38.186 38.460 -0.840 0.000 1.046 87 Y HN -0.148 nan 8.280 nan 0.000 0.552 88 R N 2.586 122.999 120.500 -0.145 0.000 2.903 88 R HA -0.088 4.252 4.340 -0.000 0.000 0.315 88 R C -1.139 175.118 176.300 -0.072 0.000 1.219 88 R CA 1.189 57.221 56.100 -0.113 0.000 0.977 88 R CB -1.212 29.028 30.300 -0.101 0.000 1.042 88 R HN 0.612 nan 8.270 nan 0.000 0.466 89 D N -1.338 119.037 120.400 -0.041 0.000 1.707 89 D HA -0.051 4.589 4.640 -0.000 0.000 0.835 89 D C 0.054 176.370 176.300 0.027 0.000 0.337 89 D CA -0.486 53.504 54.000 -0.016 0.000 1.351 89 D CB -0.591 40.187 40.800 -0.038 0.000 0.996 89 D HN 0.268 nan 8.370 nan 0.000 0.370 90 R N -0.003 120.548 120.500 0.086 0.000 2.738 90 R HA 0.421 4.761 4.340 -0.000 0.000 0.275 90 R C -0.323 176.065 176.300 0.146 0.000 1.121 90 R CA -0.056 56.143 56.100 0.165 0.000 1.207 90 R CB 0.423 30.931 30.300 0.348 0.000 1.141 90 R HN -0.030 nan 8.270 nan 0.000 0.571 91 Q N 0.138 119.944 119.800 0.010 0.000 2.341 91 Q HA 0.236 4.576 4.340 -0.000 0.000 0.325 91 Q C -0.471 175.397 176.000 -0.220 0.000 0.920 91 Q CA 0.503 56.270 55.803 -0.059 0.000 1.065 91 Q CB 0.582 29.300 28.738 -0.033 0.000 1.218 91 Q HN 0.872 nan 8.270 nan 0.000 0.434 92 G N -0.789 107.641 108.800 -0.615 0.000 2.627 92 G HA2 0.060 4.020 3.960 -0.000 0.000 0.214 92 G HA3 0.060 4.020 3.960 -0.000 0.000 0.214 92 G C 0.422 174.831 174.900 -0.819 0.000 1.331 92 G CA -0.312 44.248 45.100 -0.900 0.000 0.891 92 G HN 1.052 nan 8.290 nan 0.000 0.539 93 G N -1.566 106.963 108.800 -0.450 0.000 2.341 93 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.292 93 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.292 93 G C 0.796 175.606 174.900 -0.149 0.000 1.021 93 G CA 1.415 46.386 45.100 -0.215 0.000 0.905 93 G HN 1.569 nan 8.290 nan 0.000 0.508 94 Y N 0.049 120.379 120.300 0.048 0.000 2.680 94 Y HA 0.074 4.624 4.550 -0.000 0.000 0.303 94 Y C 1.799 177.773 175.900 0.124 0.000 1.166 94 Y CA 0.674 58.812 58.100 0.064 0.000 1.344 94 Y CB 0.276 38.910 38.460 0.290 0.000 1.002 94 Y HN 0.308 nan 8.280 nan 0.000 0.537 95 T N 0.595 115.253 114.554 0.173 0.000 2.918 95 T HA 0.474 4.824 4.350 -0.000 0.000 0.286 95 T C -0.611 174.133 174.700 0.074 0.000 1.026 95 T CA -0.848 61.330 62.100 0.130 0.000 1.031 95 T CB 2.017 70.942 68.868 0.095 0.000 1.046 95 T HN 0.114 nan 8.240 nan 0.000 0.479 96 R N 1.579 122.120 120.500 0.068 0.000 2.483 96 R HA 0.600 4.940 4.340 -0.000 0.000 0.303 96 R C -1.953 174.369 176.300 0.038 0.000 0.987 96 R CA -0.486 55.640 56.100 0.044 0.000 0.881 96 R CB 0.981 31.306 30.300 0.042 0.000 1.177 96 R HN 0.445 nan 8.270 nan 0.000 0.451 97 V N 7.003 126.934 119.914 0.027 0.000 2.347 97 V HA 0.410 4.530 4.120 -0.000 0.000 0.280 97 V C -0.521 175.585 176.094 0.019 0.000 1.021 97 V CA -0.563 61.751 62.300 0.023 0.000 0.847 97 V CB 1.260 33.093 31.823 0.017 0.000 0.990 97 V HN 0.623 nan 8.190 nan 0.000 0.444 98 L N 5.478 126.713 121.223 0.020 0.000 2.376 98 L HA 0.587 4.927 4.340 -0.000 0.000 0.275 98 L C -0.559 176.321 176.870 0.017 0.000 0.987 98 L CA -1.111 53.740 54.840 0.018 0.000 0.828 98 L CB 1.768 43.838 42.059 0.019 0.000 1.249 98 L HN 0.408 nan 8.230 nan 0.000 0.409 99 K N 3.380 123.788 120.400 0.014 0.000 2.349 99 K HA 0.387 4.707 4.320 -0.000 0.000 0.288 99 K C -0.084 176.523 176.600 0.012 0.000 1.058 99 K CA -0.288 56.007 56.287 0.013 0.000 0.953 99 K CB 0.480 32.987 32.500 0.011 0.000 0.997 99 K HN 0.315 nan 8.250 nan 0.000 0.477 100 L N 1.838 123.069 121.223 0.013 0.000 2.540 100 L HA 0.187 4.527 4.340 -0.000 0.000 0.215 100 L C 1.633 178.509 176.870 0.010 0.000 1.204 100 L CA 0.397 55.245 54.840 0.012 0.000 0.841 100 L CB 0.075 42.142 42.059 0.013 0.000 1.420 100 L HN 0.846 nan 8.230 nan 0.000 0.519 101 A N 0.192 123.018 122.820 0.009 0.000 1.819 101 A HA -0.067 4.253 4.320 -0.000 0.000 0.215 101 A C 1.074 178.663 177.584 0.008 0.000 1.226 101 A CA 0.900 52.941 52.037 0.008 0.000 0.608 101 A CB -0.313 18.692 19.000 0.007 0.000 0.877 101 A HN 0.698 nan 8.150 nan 0.000 0.452 102 E N -0.178 120.027 120.200 0.008 0.000 2.849 102 E HA 0.403 4.753 4.350 -0.000 0.000 0.257 102 E C 0.033 176.638 176.600 0.009 0.000 1.306 102 E CA -0.667 55.737 56.400 0.008 0.000 1.058 102 E CB 0.368 30.072 29.700 0.007 0.000 1.249 102 E HN 0.501 nan 8.360 nan 0.000 0.638 103 R N 0.422 120.927 120.500 0.008 0.000 2.750 103 R HA 0.553 4.893 4.340 -0.000 0.000 0.281 103 R C -0.172 176.133 176.300 0.008 0.000 0.972 103 R CA -0.944 55.161 56.100 0.008 0.000 0.912 103 R CB 1.297 31.602 30.300 0.008 0.000 1.187 103 R HN 0.375 nan 8.270 nan 0.000 0.464 104 R N 1.111 121.616 120.500 0.009 0.000 2.811 104 R HA 0.005 4.345 4.340 -0.000 0.000 0.265 104 R C -0.099 176.205 176.300 0.007 0.000 1.026 104 R CA -0.118 55.987 56.100 0.008 0.000 1.142 104 R CB 0.528 30.834 30.300 0.009 0.000 1.027 104 R HN 0.518 nan 8.270 nan 0.000 0.465 105 R N 0.810 121.313 120.500 0.006 0.000 2.641 105 R HA 0.151 4.491 4.340 -0.000 0.000 0.269 105 R C 1.060 177.363 176.300 0.005 0.000 1.074 105 R CA 1.445 57.548 56.100 0.005 0.000 1.133 105 R CB 0.229 30.532 30.300 0.004 0.000 1.029 105 R HN 0.805 nan 8.270 nan 0.000 0.488 106 G N 2.772 111.574 108.800 0.004 0.000 2.826 106 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.235 106 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.235 106 G C 0.794 175.697 174.900 0.004 0.000 1.159 106 G CA 1.186 46.288 45.100 0.004 0.000 0.756 106 G HN 0.782 nan 8.290 nan 0.000 0.525 107 D N 0.511 120.914 120.400 0.005 0.000 2.240 107 D HA 0.306 4.946 4.640 -0.000 0.000 0.206 107 D C 1.921 178.225 176.300 0.006 0.000 0.963 107 D CA 1.408 55.412 54.000 0.006 0.000 0.863 107 D CB -1.019 39.785 40.800 0.007 0.000 0.973 107 D HN 1.852 nan 8.370 nan 0.000 0.501 108 G N 0.555 109.359 108.800 0.007 0.000 2.198 108 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.257 108 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.257 108 G C 0.369 175.273 174.900 0.008 0.000 1.042 108 G CA 0.268 45.373 45.100 0.007 0.000 0.791 108 G HN 0.824 nan 8.290 nan 0.000 0.502 109 A N 1.047 123.872 122.820 0.009 0.000 2.404 109 A HA 0.645 4.965 4.320 -0.000 0.000 0.273 109 A C -1.224 176.366 177.584 0.010 0.000 1.144 109 A CA -1.020 51.023 52.037 0.010 0.000 0.806 109 A CB 0.447 19.453 19.000 0.011 0.000 1.080 109 A HN 0.276 nan 8.150 nan 0.000 0.509 110 P HA 0.196 nan 4.420 nan 0.000 0.269 110 P C -0.607 176.700 177.300 0.012 0.000 1.252 110 P CA 0.468 63.575 63.100 0.011 0.000 0.780 110 P CB 0.306 32.012 31.700 0.010 0.000 0.829 111 L N 2.785 124.015 121.223 0.013 0.000 2.416 111 L HA 0.869 5.209 4.340 -0.000 0.000 0.263 111 L C 0.732 177.611 176.870 0.015 0.000 1.065 111 L CA -0.980 53.869 54.840 0.015 0.000 0.798 111 L CB 0.932 43.000 42.059 0.015 0.000 1.267 111 L HN 0.292 nan 8.230 nan 0.000 0.467 112 A N 0.806 123.636 122.820 0.018 0.000 2.569 112 A HA 0.804 5.124 4.320 -0.000 0.000 0.290 112 A C -1.748 175.850 177.584 0.023 0.000 1.136 112 A CA -0.494 51.554 52.037 0.019 0.000 0.710 112 A CB 2.077 21.088 19.000 0.017 0.000 1.303 112 A HN 0.492 nan 8.150 nan 0.000 0.413 113 L N 1.120 122.358 121.223 0.025 0.000 2.386 113 L HA 0.846 5.186 4.340 -0.000 0.000 0.271 113 L C -1.565 175.325 176.870 0.033 0.000 0.993 113 L CA -0.484 54.375 54.840 0.031 0.000 0.819 113 L CB 1.296 43.372 42.059 0.030 0.000 1.294 113 L HN 0.561 nan 8.230 nan 0.000 0.414 114 V N 4.723 124.661 119.914 0.040 0.000 2.888 114 V HA 0.645 4.765 4.120 -0.000 0.000 0.309 114 V C -0.529 175.598 176.094 0.055 0.000 1.114 114 V CA -0.602 61.724 62.300 0.043 0.000 0.940 114 V CB 2.261 34.107 31.823 0.038 0.000 1.021 114 V HN 0.899 nan 8.190 nan 0.000 0.426 115 E N 3.843 124.081 120.200 0.065 0.000 2.446 115 E HA 0.544 4.894 4.350 -0.000 0.000 0.269 115 E C -1.538 175.129 176.600 0.111 0.000 0.977 115 E CA -1.001 55.447 56.400 0.080 0.000 0.854 115 E CB 2.165 31.911 29.700 0.077 0.000 1.545 115 E HN 0.550 nan 8.360 nan 0.000 0.448 116 L N 0.343 121.650 121.223 0.141 0.000 2.290 116 L HA 0.465 4.805 4.340 -0.000 0.000 0.284 116 L C 0.705 177.715 176.870 0.233 0.000 1.078 116 L CA -1.268 53.722 54.840 0.250 0.000 0.815 116 L CB 0.979 43.194 42.059 0.261 0.000 1.162 116 L HN 0.314 nan 8.230 nan 0.000 0.435 117 V N 3.704 123.730 119.914 0.187 0.000 2.485 117 V HA 0.182 4.302 4.120 -0.000 0.000 0.287 117 V C 0.090 176.182 176.094 -0.004 0.000 1.022 117 V CA 0.413 62.752 62.300 0.066 0.000 1.067 117 V CB 0.392 32.228 31.823 0.022 0.000 0.967 117 V HN 0.900 nan 8.190 nan 0.000 0.479 118 E N 0.000 120.211 120.200 0.019 0.000 2.725 118 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 118 E CA 0.000 56.401 56.400 0.001 0.000 0.976 118 E CB 0.000 29.730 29.700 0.050 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440