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 2wrr_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 0.000 176.234 176.300 -0.109 0.000 0.893 2 R CA 0.000 56.063 56.100 -0.061 0.000 0.921 2 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 3 H N 0.929 119.999 119.070 -0.001 0.000 4.873 3 H HA 0.308 4.864 4.556 -0.000 0.000 0.150 3 H C 0.165 175.492 175.328 -0.002 0.000 1.395 3 H CA 0.087 56.134 56.048 -0.001 0.000 0.838 3 H CB 0.122 29.883 29.762 -0.000 0.000 1.471 3 H HN 0.450 nan 8.280 nan 0.000 0.374 4 L N 2.366 123.697 121.223 0.179 0.000 4.551 4 L HA -0.224 4.116 4.340 0.000 0.000 0.513 4 L C 0.546 177.450 176.870 0.057 0.000 0.980 4 L CA 0.585 55.472 54.840 0.078 0.000 0.667 4 L CB -0.588 41.500 42.059 0.049 0.000 1.653 4 L HN 0.261 nan 8.230 nan 0.000 0.737 5 K N -0.523 119.915 120.400 0.063 0.000 2.404 5 K HA 0.342 4.662 4.320 0.000 0.000 0.194 5 K C 0.464 177.081 176.600 0.028 0.000 1.023 5 K CA 0.733 57.042 56.287 0.037 0.000 1.094 5 K CB 0.329 32.848 32.500 0.032 0.000 0.841 5 K HN 0.588 nan 8.250 nan 0.000 0.523 6 S N -1.621 114.098 115.700 0.032 0.000 2.550 6 S HA 0.668 5.138 4.470 0.000 0.000 0.270 6 S C 0.286 174.893 174.600 0.012 0.000 1.145 6 S CA -0.556 57.655 58.200 0.018 0.000 0.852 6 S CB 1.011 64.222 63.200 0.018 0.000 1.119 6 S HN 0.172 nan 8.310 nan 0.000 0.465 7 G N 1.274 110.076 108.800 0.004 0.000 2.447 7 G HA2 0.524 4.484 3.960 0.000 0.000 0.269 7 G HA3 0.524 4.484 3.960 0.000 0.000 0.269 7 G C -0.887 174.010 174.900 -0.006 0.000 1.455 7 G CA -0.250 44.851 45.100 0.001 0.000 1.061 7 G HN 1.118 nan 8.290 nan 0.000 0.545 8 R N -1.205 119.293 120.500 -0.003 0.000 2.011 8 R HA -0.090 4.250 4.340 0.000 0.000 0.379 8 R C 0.045 176.335 176.300 -0.016 0.000 1.107 8 R CA 0.618 56.714 56.100 -0.007 0.000 0.754 8 R CB -1.767 28.519 30.300 -0.023 0.000 2.460 8 R HN 0.946 nan 8.270 nan 0.000 0.482 9 K N 2.895 123.295 120.400 0.001 0.000 2.258 9 K HA 0.581 4.901 4.320 0.000 0.000 0.264 9 K C 0.140 176.733 176.600 -0.013 0.000 1.007 9 K CA -0.435 55.846 56.287 -0.009 0.000 0.941 9 K CB 1.362 33.861 32.500 -0.002 0.000 0.966 9 K HN 0.331 nan 8.250 nan 0.000 0.480 10 L N 0.183 121.386 121.223 -0.033 0.000 2.192 10 L HA 0.577 4.917 4.340 0.000 0.000 0.250 10 L C -0.134 176.713 176.870 -0.039 0.000 1.114 10 L CA -1.371 53.444 54.840 -0.041 0.000 1.065 10 L CB 1.519 43.542 42.059 -0.060 0.000 1.609 10 L HN 0.938 nan 8.230 nan 0.000 0.495 11 N N -0.427 118.248 118.700 -0.041 0.000 6.156 11 N HA -0.017 4.723 4.740 0.000 0.000 0.225 11 N C -1.152 174.333 175.510 -0.042 0.000 1.152 11 N CA -0.167 52.865 53.050 -0.031 0.000 1.075 11 N CB 0.672 39.140 38.487 -0.031 0.000 1.662 11 N HN 0.739 nan 8.380 nan 0.000 0.548 12 R N -1.232 119.268 120.500 -0.001 0.000 4.005 12 R HA -0.294 4.046 4.340 0.000 0.000 0.382 12 R C -0.388 175.969 176.300 0.095 0.000 0.241 12 R CA 1.669 57.795 56.100 0.044 0.000 1.232 12 R CB -1.554 28.639 30.300 -0.179 0.000 1.072 12 R HN 0.950 nan 8.270 nan 0.000 0.528 13 H N -1.196 117.948 119.070 0.124 0.000 2.995 13 H HA 0.610 5.166 4.556 0.000 0.000 0.305 13 H C 0.778 176.120 175.328 0.023 0.000 1.510 13 H CA -0.018 56.072 56.048 0.070 0.000 1.376 13 H CB 0.950 30.767 29.762 0.092 0.000 1.918 13 H HN 0.443 nan 8.280 nan 0.000 0.709 14 S N -0.421 115.617 115.700 0.563 0.000 2.374 14 S HA -0.181 4.289 4.470 0.000 0.000 0.207 14 S C 2.157 176.884 174.600 0.211 0.000 1.042 14 S CA 2.093 60.459 58.200 0.277 0.000 1.034 14 S CB -1.114 62.173 63.200 0.147 0.000 1.018 14 S HN 0.830 nan 8.310 nan 0.000 0.419 15 S N 0.679 116.590 115.700 0.352 0.000 2.407 15 S HA -0.285 4.185 4.470 0.000 0.000 0.235 15 S C 1.831 176.505 174.600 0.123 0.000 1.036 15 S CA 2.117 60.458 58.200 0.235 0.000 1.013 15 S CB -1.184 62.174 63.200 0.264 0.000 0.820 15 S HN 0.863 nan 8.310 nan 0.000 0.476 16 H N 1.483 120.407 119.070 -0.243 0.000 2.529 16 H HA 0.262 4.818 4.556 -0.000 0.000 0.277 16 H C 2.179 177.341 175.328 -0.276 0.000 0.999 16 H CA 1.313 57.094 56.048 -0.445 0.000 1.256 16 H CB -0.205 28.948 29.762 -1.014 0.000 1.402 16 H HN 0.431 nan 8.280 nan 0.000 0.566 17 R N 0.258 120.529 120.500 -0.383 0.000 2.057 17 R HA -0.037 4.303 4.340 0.000 0.000 0.224 17 R C 2.278 178.488 176.300 -0.150 0.000 1.136 17 R CA 0.849 56.778 56.100 -0.286 0.000 0.968 17 R CB -0.388 29.796 30.300 -0.193 0.000 0.863 17 R HN 0.406 nan 8.270 nan 0.000 0.433 18 L N 1.264 122.362 121.223 -0.208 0.000 1.997 18 L HA -0.181 4.159 4.340 0.000 0.000 0.216 18 L C 2.010 178.806 176.870 -0.124 0.000 1.074 18 L CA 2.670 57.342 54.840 -0.281 0.000 0.763 18 L CB -1.351 40.613 42.059 -0.159 0.000 0.890 18 L HN 0.295 nan 8.230 nan 0.000 0.434 19 A N -0.174 122.634 122.820 -0.021 0.000 2.121 19 A HA -0.156 4.164 4.320 0.000 0.000 0.218 19 A C 2.114 179.728 177.584 0.051 0.000 1.154 19 A CA 1.200 53.258 52.037 0.036 0.000 0.679 19 A CB -0.733 18.301 19.000 0.056 0.000 0.795 19 A HN 0.577 nan 8.150 nan 0.000 0.458 20 L N -1.834 119.419 121.223 0.049 0.000 2.549 20 L HA -0.032 4.308 4.340 0.000 0.000 0.229 20 L C 1.540 178.334 176.870 -0.126 0.000 1.158 20 L CA 1.550 56.370 54.840 -0.032 0.000 0.842 20 L CB -0.670 41.322 42.059 -0.112 0.000 0.952 20 L HN 0.425 nan 8.230 nan 0.000 0.452 21 Y N -0.783 119.350 120.300 -0.279 0.000 2.422 21 Y HA 0.191 4.741 4.550 0.000 0.000 0.291 21 Y C 2.475 178.355 175.900 -0.033 0.000 1.144 21 Y CA 0.550 58.407 58.100 -0.406 0.000 1.208 21 Y CB -0.363 37.305 38.460 -1.320 0.000 1.195 21 Y HN 0.022 nan 8.280 nan 0.000 0.535 22 R N 0.327 120.943 120.500 0.193 0.000 2.189 22 R HA -0.091 4.249 4.340 0.000 0.000 0.223 22 R C 1.495 177.876 176.300 0.135 0.000 1.092 22 R CA 1.238 57.496 56.100 0.264 0.000 0.989 22 R CB -0.389 30.033 30.300 0.204 0.000 0.876 22 R HN 0.511 nan 8.270 nan 0.000 0.457 23 N N 0.164 118.909 118.700 0.075 0.000 2.333 23 N HA -0.078 4.662 4.740 0.000 0.000 0.178 23 N C 1.626 177.146 175.510 0.018 0.000 1.018 23 N CA 0.508 53.580 53.050 0.036 0.000 0.882 23 N CB 0.263 38.763 38.487 0.021 0.000 0.984 23 N HN 0.294 nan 8.380 nan 0.000 0.434 24 Q N 0.738 120.539 119.800 0.001 0.000 2.084 24 Q HA 0.101 4.441 4.340 0.000 0.000 0.194 24 Q C 2.235 178.250 176.000 0.025 0.000 0.969 24 Q CA 0.784 56.578 55.803 -0.015 0.000 0.829 24 Q CB -0.159 28.528 28.738 -0.085 0.000 0.904 24 Q HN 0.261 nan 8.270 nan 0.000 0.464 25 A N 1.743 124.621 122.820 0.096 0.000 2.054 25 A HA -0.278 4.042 4.320 0.000 0.000 0.223 25 A C 1.940 179.550 177.584 0.044 0.000 1.169 25 A CA 1.753 53.865 52.037 0.125 0.000 0.655 25 A CB -0.354 18.819 19.000 0.288 0.000 0.812 25 A HN 0.186 nan 8.150 nan 0.000 0.462 26 K N -1.080 119.341 120.400 0.036 0.000 1.991 26 K HA -0.009 4.311 4.320 0.000 0.000 0.208 26 K C 2.420 178.973 176.600 -0.079 0.000 1.038 26 K CA 1.069 57.344 56.287 -0.020 0.000 0.943 26 K CB -0.323 32.176 32.500 -0.001 0.000 0.736 26 K HN 0.369 nan 8.250 nan 0.000 0.440 27 S N 1.647 117.315 115.700 -0.054 0.000 2.400 27 S HA -0.194 4.276 4.470 0.000 0.000 0.234 27 S C 1.766 176.298 174.600 -0.113 0.000 1.049 27 S CA 1.353 59.509 58.200 -0.072 0.000 1.039 27 S CB -0.238 62.975 63.200 0.023 0.000 0.856 27 S HN 0.261 nan 8.310 nan 0.000 0.465 28 L N 0.477 121.670 121.223 -0.050 0.000 2.004 28 L HA 0.215 4.555 4.340 0.000 0.000 0.205 28 L C 0.598 177.431 176.870 -0.061 0.000 1.089 28 L CA 0.714 55.542 54.840 -0.019 0.000 0.756 28 L CB -0.239 41.827 42.059 0.011 0.000 0.900 28 L HN 0.168 nan 8.230 nan 0.000 0.440 29 L N 1.138 122.330 121.223 -0.052 0.000 2.737 29 L HA -0.060 4.280 4.340 0.000 0.000 0.288 29 L C 0.609 177.408 176.870 -0.117 0.000 1.185 29 L CA 1.615 56.420 54.840 -0.058 0.000 1.127 29 L CB -0.372 41.655 42.059 -0.054 0.000 1.432 29 L HN 0.635 nan 8.230 nan 0.000 0.449 30 T N -0.646 113.831 114.554 -0.129 0.000 3.758 30 T HA -0.090 4.260 4.350 0.000 0.000 0.281 30 T C 1.068 175.704 174.700 -0.107 0.000 0.970 30 T CA 0.275 62.263 62.100 -0.187 0.000 0.875 30 T CB -0.568 68.089 68.868 -0.352 0.000 1.111 30 T HN 0.558 nan 8.240 nan 0.000 0.850 31 H N 0.081 119.156 119.070 0.007 0.000 2.426 31 H HA 0.553 5.109 4.556 0.000 0.000 0.286 31 H C 2.091 177.428 175.328 0.014 0.000 0.990 31 H CA 1.692 57.745 56.048 0.008 0.000 1.237 31 H CB 0.148 29.913 29.762 0.006 0.000 1.466 31 H HN 0.644 nan 8.280 nan 0.000 0.525 32 G N 1.102 109.981 108.800 0.132 0.000 2.812 32 G HA2 -0.324 3.636 3.960 0.000 0.000 0.219 32 G HA3 -0.324 3.636 3.960 0.000 0.000 0.219 32 G C 0.725 175.675 174.900 0.083 0.000 1.275 32 G CA 0.170 45.322 45.100 0.087 0.000 0.769 32 G HN 0.344 nan 8.290 nan 0.000 0.527 33 R N 1.282 121.837 120.500 0.091 0.000 2.351 33 R HA 0.461 4.801 4.340 0.000 0.000 0.321 33 R C -0.314 176.024 176.300 0.063 0.000 1.182 33 R CA 0.099 56.235 56.100 0.059 0.000 1.011 33 R CB -0.027 30.294 30.300 0.036 0.000 1.048 33 R HN 0.268 nan 8.270 nan 0.000 0.490 34 I N 1.432 122.032 120.570 0.050 0.000 2.689 34 I HA 0.324 4.494 4.170 0.000 0.000 0.299 34 I C 0.031 176.159 176.117 0.019 0.000 1.059 34 I CA -0.689 60.636 61.300 0.042 0.000 1.055 34 I CB 2.376 40.403 38.000 0.043 0.000 1.243 34 I HN 0.346 nan 8.210 nan 0.000 0.425 35 T N 2.769 117.329 114.554 0.011 0.000 3.078 35 T HA 0.449 4.799 4.350 0.000 0.000 0.328 35 T C -0.031 174.664 174.700 -0.009 0.000 0.987 35 T CA -0.584 61.516 62.100 -0.001 0.000 1.049 35 T CB 1.303 70.171 68.868 -0.001 0.000 1.011 35 T HN 0.828 nan 8.240 nan 0.000 0.463 36 T N -0.298 114.244 114.554 -0.020 0.000 2.910 36 T HA 0.747 5.097 4.350 0.000 0.000 0.287 36 T C 0.686 175.366 174.700 -0.033 0.000 1.050 36 T CA -0.582 61.499 62.100 -0.032 0.000 1.011 36 T CB 1.468 70.304 68.868 -0.053 0.000 1.195 36 T HN 0.541 nan 8.240 nan 0.000 0.540 37 T N -0.009 114.522 114.554 -0.038 0.000 2.791 37 T HA 0.128 4.478 4.350 0.000 0.000 0.323 37 T C 1.631 176.309 174.700 -0.037 0.000 1.082 37 T CA 0.091 62.170 62.100 -0.034 0.000 1.084 37 T CB -0.056 68.791 68.868 -0.035 0.000 0.992 37 T HN 0.555 nan 8.240 nan 0.000 0.547 38 V N 3.234 123.131 119.914 -0.028 0.000 2.214 38 V HA -0.105 4.015 4.120 0.000 0.000 0.247 38 V C -0.239 175.836 176.094 -0.033 0.000 1.051 38 V CA 2.051 64.336 62.300 -0.025 0.000 1.003 38 V CB -2.061 29.751 31.823 -0.018 0.000 0.635 38 V HN 0.763 nan 8.190 nan 0.000 0.447 39 P HA -0.211 nan 4.420 nan 0.000 0.212 39 P C 1.767 179.030 177.300 -0.061 0.000 1.178 39 P CA 1.696 64.774 63.100 -0.036 0.000 0.915 39 P CB -0.185 31.496 31.700 -0.032 0.000 0.788 40 K N -0.424 119.926 120.400 -0.083 0.000 2.144 40 K HA -0.277 4.043 4.320 0.000 0.000 0.209 40 K C 1.796 178.304 176.600 -0.155 0.000 1.047 40 K CA 1.921 58.123 56.287 -0.142 0.000 0.927 40 K CB -0.661 31.760 32.500 -0.132 0.000 0.716 40 K HN 0.028 nan 8.250 nan 0.000 0.454 41 A N 1.417 124.180 122.820 -0.095 0.000 1.821 41 A HA -0.168 4.152 4.320 0.000 0.000 0.215 41 A C 1.832 179.380 177.584 -0.060 0.000 1.214 41 A CA 1.654 53.647 52.037 -0.072 0.000 0.608 41 A CB -0.568 18.407 19.000 -0.043 0.000 0.862 41 A HN 0.292 nan 8.150 nan 0.000 0.448 42 K N -0.845 119.532 120.400 -0.039 0.000 1.988 42 K HA -0.298 4.022 4.320 0.000 0.000 0.231 42 K C 1.898 178.491 176.600 -0.011 0.000 1.044 42 K CA 2.118 58.393 56.287 -0.020 0.000 1.013 42 K CB -0.495 31.996 32.500 -0.014 0.000 0.736 42 K HN 0.421 nan 8.250 nan 0.000 0.446 43 E N 0.913 121.106 120.200 -0.012 0.000 2.394 43 E HA -0.167 4.183 4.350 0.000 0.000 0.202 43 E C 1.438 178.058 176.600 0.033 0.000 1.029 43 E CA 0.518 56.939 56.400 0.034 0.000 0.855 43 E CB -0.150 29.584 29.700 0.056 0.000 0.770 43 E HN 0.188 nan 8.360 nan 0.000 0.527 44 L N 0.650 121.826 121.223 -0.079 0.000 2.552 44 L HA -0.019 4.321 4.340 0.000 0.000 0.227 44 L C 1.542 178.471 176.870 0.099 0.000 1.146 44 L CA 0.983 55.773 54.840 -0.083 0.000 0.858 44 L CB -0.620 41.352 42.059 -0.146 0.000 0.969 44 L HN 0.230 nan 8.230 nan 0.000 0.451 45 R N -0.413 120.131 120.500 0.073 0.000 2.009 45 R HA -0.078 4.262 4.340 0.000 0.000 0.146 45 R C 2.000 178.372 176.300 0.121 0.000 0.735 45 R CA 0.960 57.102 56.100 0.070 0.000 1.462 45 R CB -1.635 28.684 30.300 0.033 0.000 0.579 45 R HN 0.075 nan 8.270 nan 0.000 0.633 46 G N 0.824 109.682 108.800 0.097 0.000 2.869 46 G HA2 -0.450 3.510 3.960 0.000 0.000 0.240 46 G HA3 -0.450 3.510 3.960 0.000 0.000 0.240 46 G C 1.282 176.296 174.900 0.191 0.000 1.143 46 G CA 1.677 46.840 45.100 0.104 0.000 0.749 46 G HN 0.548 nan 8.290 nan 0.000 0.646 47 F N 0.893 120.916 119.950 0.121 0.000 2.063 47 F HA -0.130 4.397 4.527 0.000 0.000 0.298 47 F C 2.771 178.650 175.800 0.130 0.000 1.109 47 F CA 2.350 60.446 58.000 0.160 0.000 1.212 47 F CB -0.660 38.504 39.000 0.274 0.000 0.973 47 F HN 0.070 nan 8.300 nan 0.000 0.480 48 V N -0.022 120.010 119.914 0.197 0.000 2.591 48 V HA -0.224 3.896 4.120 0.000 0.000 0.249 48 V C 1.572 177.679 176.094 0.021 0.000 1.053 48 V CA 2.377 64.707 62.300 0.049 0.000 1.068 48 V CB -0.496 31.400 31.823 0.122 0.000 0.689 48 V HN 0.337 nan 8.190 nan 0.000 0.462 49 D N -0.895 119.541 120.400 0.060 0.000 2.117 49 D HA -0.163 4.477 4.640 0.000 0.000 0.198 49 D C 1.917 178.309 176.300 0.152 0.000 0.982 49 D CA 1.326 55.366 54.000 0.067 0.000 0.828 49 D CB -0.221 40.548 40.800 -0.051 0.000 0.967 49 D HN 0.581 nan 8.370 nan 0.000 0.464 50 H N -0.471 118.593 119.070 -0.009 0.000 2.543 50 H HA 0.157 4.713 4.556 -0.000 0.000 0.269 50 H C 1.330 176.640 175.328 -0.029 0.000 1.005 50 H CA 0.254 56.306 56.048 0.007 0.000 1.146 50 H CB -0.079 29.658 29.762 -0.042 0.000 1.353 50 H HN 0.026 nan 8.280 nan 0.000 0.595 51 L N -0.350 120.795 121.223 -0.130 0.000 2.307 51 L HA 0.037 4.377 4.340 0.000 0.000 0.211 51 L C 1.483 178.282 176.870 -0.118 0.000 1.099 51 L CA 0.664 55.363 54.840 -0.235 0.000 0.816 51 L CB 0.020 41.924 42.059 -0.257 0.000 0.952 51 L HN 0.314 nan 8.230 nan 0.000 0.455 52 I N -1.909 118.668 120.570 0.011 0.000 3.265 52 I HA -0.079 4.091 4.170 0.000 0.000 0.282 52 I C 2.217 178.406 176.117 0.119 0.000 1.207 52 I CA 0.558 61.884 61.300 0.043 0.000 1.449 52 I CB -1.039 36.983 38.000 0.037 0.000 1.121 52 I HN 0.324 nan 8.210 nan 0.000 0.442 53 H N 1.376 120.556 119.070 0.184 0.000 2.457 53 H HA -0.096 4.460 4.556 -0.000 0.000 0.297 53 H C 1.768 177.179 175.328 0.138 0.000 1.092 53 H CA 1.375 57.571 56.048 0.246 0.000 1.309 53 H CB 0.439 30.398 29.762 0.329 0.000 1.382 53 H HN 0.182 nan 8.280 nan 0.000 0.535 54 L N -0.357 120.985 121.223 0.199 0.000 2.529 54 L HA 0.144 4.484 4.340 0.000 0.000 0.223 54 L C 2.703 179.733 176.870 0.266 0.000 1.113 54 L CA 0.868 55.820 54.840 0.186 0.000 0.861 54 L CB -0.336 41.776 42.059 0.089 0.000 1.012 54 L HN 0.146 nan 8.230 nan 0.000 0.461 55 A N -0.314 122.640 122.820 0.224 0.000 1.930 55 A HA -0.164 4.156 4.320 0.000 0.000 0.217 55 A C 2.255 180.041 177.584 0.337 0.000 1.175 55 A CA 1.281 53.542 52.037 0.373 0.000 0.627 55 A CB -0.223 18.809 19.000 0.053 0.000 0.815 55 A HN 0.303 nan 8.150 nan 0.000 0.443 56 K N -0.113 120.356 120.400 0.115 0.000 1.974 56 K HA -0.204 4.116 4.320 0.000 0.000 0.226 56 K C 1.812 178.430 176.600 0.030 0.000 1.039 56 K CA 1.806 58.103 56.287 0.018 0.000 1.022 56 K CB -0.388 32.041 32.500 -0.119 0.000 0.746 56 K HN 0.596 nan 8.250 nan 0.000 0.445 57 R N 1.185 121.706 120.500 0.036 0.000 2.472 57 R HA -0.049 4.291 4.340 0.000 0.000 0.221 57 R C 1.023 177.289 176.300 -0.056 0.000 1.155 57 R CA 0.693 56.803 56.100 0.016 0.000 1.088 57 R CB -1.326 29.015 30.300 0.068 0.000 0.814 57 R HN 0.311 nan 8.270 nan 0.000 0.489 58 G N 3.038 111.761 108.800 -0.128 0.000 1.967 58 G HA2 -0.271 3.689 3.960 0.000 0.000 0.249 58 G HA3 -0.271 3.689 3.960 0.000 0.000 0.249 58 G C -0.715 173.908 174.900 -0.461 0.000 0.676 58 G CA 0.614 45.384 45.100 -0.550 0.000 0.856 58 G HN 0.712 nan 8.290 nan 0.000 0.422 59 D N -0.114 120.155 120.400 -0.219 0.000 2.168 59 D HA 0.270 4.910 4.640 0.000 0.000 0.246 59 D C 1.296 177.541 176.300 -0.092 0.000 1.050 59 D CA -1.347 52.573 54.000 -0.134 0.000 0.857 59 D CB 1.243 42.016 40.800 -0.045 0.000 1.169 59 D HN -0.048 nan 8.370 nan 0.000 0.453 60 L N 1.740 122.915 121.223 -0.080 0.000 2.272 60 L HA -0.365 3.975 4.340 0.000 0.000 0.233 60 L C 2.021 178.908 176.870 0.029 0.000 1.125 60 L CA 2.305 57.129 54.840 -0.026 0.000 0.851 60 L CB -1.094 40.967 42.059 0.002 0.000 0.933 60 L HN 0.822 nan 8.230 nan 0.000 0.452 61 H N -0.914 118.144 119.070 -0.019 0.000 2.353 61 H HA -0.108 4.448 4.556 0.000 0.000 0.300 61 H C 1.949 177.295 175.328 0.031 0.000 1.090 61 H CA 1.703 57.755 56.048 0.007 0.000 1.327 61 H CB 0.097 29.862 29.762 0.006 0.000 1.383 61 H HN 0.545 nan 8.280 nan 0.000 0.508 62 A N 1.564 124.453 122.820 0.116 0.000 1.978 62 A HA -0.161 4.159 4.320 0.000 0.000 0.220 62 A C 2.590 180.250 177.584 0.126 0.000 1.170 62 A CA 1.013 53.118 52.037 0.113 0.000 0.636 62 A CB -0.536 18.557 19.000 0.155 0.000 0.810 62 A HN 0.399 nan 8.150 nan 0.000 0.448 63 R N -0.540 120.048 120.500 0.147 0.000 2.147 63 R HA -0.177 4.163 4.340 0.000 0.000 0.225 63 R C 2.467 178.813 176.300 0.076 0.000 1.120 63 R CA 2.100 58.354 56.100 0.257 0.000 0.891 63 R CB -0.422 29.983 30.300 0.175 0.000 0.822 63 R HN 0.530 nan 8.270 nan 0.000 0.433 64 R N 0.469 120.958 120.500 -0.019 0.000 2.103 64 R HA -0.176 4.164 4.340 0.000 0.000 0.242 64 R C 2.280 178.513 176.300 -0.111 0.000 1.142 64 R CA 1.260 57.320 56.100 -0.068 0.000 0.960 64 R CB -0.649 29.595 30.300 -0.094 0.000 0.858 64 R HN 0.169 nan 8.270 nan 0.000 0.439 65 L N 0.694 121.796 121.223 -0.201 0.000 2.349 65 L HA -0.130 4.210 4.340 0.000 0.000 0.220 65 L C 1.666 178.478 176.870 -0.096 0.000 1.130 65 L CA 1.468 56.201 54.840 -0.179 0.000 0.791 65 L CB 0.115 42.040 42.059 -0.224 0.000 0.918 65 L HN -0.035 nan 8.230 nan 0.000 0.444 66 V N -2.166 117.706 119.914 -0.071 0.000 2.806 66 V HA -0.026 4.094 4.120 0.000 0.000 0.239 66 V C 2.145 178.194 176.094 -0.075 0.000 1.113 66 V CA 0.185 62.434 62.300 -0.085 0.000 1.137 66 V CB -0.163 31.612 31.823 -0.080 0.000 0.865 66 V HN 0.171 nan 8.190 nan 0.000 0.482 67 L N 0.600 121.794 121.223 -0.049 0.000 2.357 67 L HA -0.199 4.141 4.340 0.000 0.000 0.220 67 L C 2.513 179.368 176.870 -0.025 0.000 1.123 67 L CA 1.781 56.599 54.840 -0.037 0.000 0.782 67 L CB -1.073 40.976 42.059 -0.015 0.000 0.910 67 L HN 0.385 nan 8.230 nan 0.000 0.442 68 R N -0.001 120.483 120.500 -0.027 0.000 2.147 68 R HA -0.209 4.131 4.340 0.000 0.000 0.225 68 R C 1.857 178.166 176.300 0.015 0.000 1.120 68 R CA 2.129 58.225 56.100 -0.006 0.000 0.891 68 R CB -0.312 29.984 30.300 -0.007 0.000 0.822 68 R HN 0.344 nan 8.270 nan 0.000 0.433 69 D N 0.580 120.993 120.400 0.021 0.000 2.092 69 D HA -0.118 4.522 4.640 0.000 0.000 0.193 69 D C 0.563 176.895 176.300 0.053 0.000 0.994 69 D CA 1.045 55.092 54.000 0.078 0.000 0.828 69 D CB -0.247 40.604 40.800 0.085 0.000 0.963 69 D HN 0.131 nan 8.370 nan 0.000 0.450 70 L N 1.614 122.834 121.223 -0.004 0.000 2.433 70 L HA 0.086 4.426 4.340 0.000 0.000 0.284 70 L C 1.184 178.045 176.870 -0.015 0.000 1.120 70 L CA -0.148 54.681 54.840 -0.019 0.000 0.879 70 L CB 0.835 42.852 42.059 -0.071 0.000 1.232 70 L HN -0.090 nan 8.230 nan 0.000 0.454 71 Q N 0.789 120.590 119.800 0.002 0.000 2.451 71 Q HA 0.007 4.347 4.340 0.000 0.000 0.206 71 Q C -0.278 175.718 176.000 -0.006 0.000 0.947 71 Q CA 0.605 56.409 55.803 0.003 0.000 0.937 71 Q CB 0.223 28.970 28.738 0.014 0.000 1.025 71 Q HN 0.486 nan 8.270 nan 0.000 0.511 72 D N -0.981 119.409 120.400 -0.016 0.000 2.274 72 D HA 0.078 4.718 4.640 0.000 0.000 0.239 72 D C 0.768 177.051 176.300 -0.028 0.000 1.104 72 D CA -0.133 53.855 54.000 -0.020 0.000 0.840 72 D CB 1.986 42.772 40.800 -0.024 0.000 1.100 72 D HN -0.127 nan 8.370 nan 0.000 0.477 73 V N 3.059 122.964 119.914 -0.016 0.000 2.307 73 V HA -0.177 3.943 4.120 0.000 0.000 0.245 73 V C 1.537 177.622 176.094 -0.016 0.000 1.045 73 V CA 1.202 63.496 62.300 -0.010 0.000 1.024 73 V CB -0.292 31.533 31.823 0.003 0.000 0.651 73 V HN 0.347 nan 8.190 nan 0.000 0.449 74 K N 0.774 121.165 120.400 -0.015 0.000 3.006 74 K HA 0.223 4.543 4.320 0.000 0.000 0.265 74 K C 0.241 176.821 176.600 -0.033 0.000 1.279 74 K CA 0.249 56.527 56.287 -0.016 0.000 1.229 74 K CB -0.330 32.166 32.500 -0.008 0.000 1.555 74 K HN 0.230 nan 8.250 nan 0.000 0.300 75 L N 0.241 121.432 121.223 -0.053 0.000 4.623 75 L HA 0.041 4.381 4.340 0.000 0.000 0.468 75 L C 0.784 177.575 176.870 -0.130 0.000 0.911 75 L CA 0.418 55.210 54.840 -0.080 0.000 1.860 75 L CB -0.390 41.622 42.059 -0.079 0.000 2.029 75 L HN 0.183 nan 8.230 nan 0.000 0.620 76 V N 0.792 120.625 119.914 -0.134 0.000 2.426 76 V HA -0.039 4.081 4.120 0.000 0.000 0.242 76 V C 2.566 178.560 176.094 -0.168 0.000 1.036 76 V CA 1.102 63.253 62.300 -0.248 0.000 1.044 76 V CB -0.047 31.680 31.823 -0.159 0.000 0.688 76 V HN 0.330 nan 8.190 nan 0.000 0.462 77 R N 0.578 121.061 120.500 -0.029 0.000 2.103 77 R HA -0.216 4.124 4.340 0.000 0.000 0.234 77 R C 2.218 178.521 176.300 0.005 0.000 1.132 77 R CA 1.903 58.026 56.100 0.037 0.000 0.925 77 R CB -0.955 29.361 30.300 0.026 0.000 0.842 77 R HN 0.379 nan 8.270 nan 0.000 0.430 78 K N 1.472 121.856 120.400 -0.026 0.000 2.675 78 K HA -0.072 4.248 4.320 0.000 0.000 0.194 78 K C 1.477 178.041 176.600 -0.059 0.000 1.029 78 K CA 0.351 56.619 56.287 -0.032 0.000 0.980 78 K CB 0.058 32.538 32.500 -0.033 0.000 0.803 78 K HN 0.124 nan 8.250 nan 0.000 0.493 79 L N -1.101 120.061 121.223 -0.102 0.000 2.666 79 L HA 0.098 4.438 4.340 0.000 0.000 0.184 79 L C 1.222 178.036 176.870 -0.093 0.000 1.092 79 L CA 0.689 55.431 54.840 -0.164 0.000 0.857 79 L CB -0.614 41.238 42.059 -0.345 0.000 1.281 79 L HN 0.004 nan 8.230 nan 0.000 0.489 80 F N 1.808 121.745 119.950 -0.022 0.000 2.134 80 F HA -0.111 4.416 4.527 0.000 0.000 0.299 80 F C 1.732 177.513 175.800 -0.032 0.000 1.097 80 F CA 1.201 59.185 58.000 -0.026 0.000 1.264 80 F CB -0.437 38.549 39.000 -0.022 0.000 1.001 80 F HN 0.216 nan 8.300 nan 0.000 0.479 81 D N -0.288 120.213 120.400 0.169 0.000 2.434 81 D HA 0.062 4.702 4.640 0.000 0.000 0.232 81 D C 1.037 177.354 176.300 0.027 0.000 1.166 81 D CA 0.333 54.379 54.000 0.076 0.000 0.830 81 D CB 0.329 41.165 40.800 0.061 0.000 0.960 81 D HN 0.486 nan 8.370 nan 0.000 0.497 82 E N -0.597 119.611 120.200 0.015 0.000 3.706 82 E HA 0.054 4.404 4.350 0.000 0.000 0.266 82 E C 1.398 177.963 176.600 -0.058 0.000 1.251 82 E CA -0.401 55.985 56.400 -0.024 0.000 1.870 82 E CB 0.490 30.179 29.700 -0.019 0.000 1.842 82 E HN -0.049 nan 8.360 nan 0.000 0.862 83 I N 1.949 122.498 120.570 -0.035 0.000 2.928 83 I HA 0.031 4.201 4.170 0.000 0.000 0.266 83 I C 2.255 178.360 176.117 -0.020 0.000 1.234 83 I CA 0.783 62.068 61.300 -0.024 0.000 1.483 83 I CB -1.182 36.860 38.000 0.070 0.000 1.097 83 I HN 0.101 nan 8.210 nan 0.000 0.455 84 A N 2.369 125.191 122.820 0.003 0.000 1.832 84 A HA -0.040 4.280 4.320 0.000 0.000 0.214 84 A C 0.279 177.829 177.584 -0.057 0.000 1.204 84 A CA 1.284 53.342 52.037 0.035 0.000 0.606 84 A CB -1.933 17.147 19.000 0.133 0.000 0.849 84 A HN 0.239 nan 8.150 nan 0.000 0.445 85 P HA -0.199 nan 4.420 nan 0.000 0.214 85 P C 1.343 178.513 177.300 -0.215 0.000 1.163 85 P CA 1.606 64.640 63.100 -0.110 0.000 0.889 85 P CB -0.241 31.406 31.700 -0.088 0.000 0.790 86 R N -1.890 118.402 120.500 -0.347 0.000 2.270 86 R HA -0.264 4.076 4.340 0.000 0.000 0.260 86 R C 2.095 177.992 176.300 -0.672 0.000 1.127 86 R CA 2.092 57.837 56.100 -0.591 0.000 0.969 86 R CB -1.130 28.615 30.300 -0.926 0.000 0.918 86 R HN 0.337 nan 8.270 nan 0.000 0.455 87 Y N -2.113 118.103 120.300 -0.140 0.000 2.612 87 Y HA 0.088 4.638 4.550 -0.000 0.000 0.230 87 Y C 2.081 177.893 175.900 -0.147 0.000 0.993 87 Y CA 0.158 58.148 58.100 -0.183 0.000 1.082 87 Y CB -0.700 37.522 38.460 -0.397 0.000 1.037 87 Y HN -0.024 nan 8.280 nan 0.000 0.471 88 R N -0.059 120.428 120.500 -0.021 0.000 1.252 88 R HA -0.322 4.018 4.340 0.000 0.000 0.031 88 R C 1.146 177.448 176.300 0.003 0.000 0.958 88 R CA 2.438 58.515 56.100 -0.039 0.000 1.965 88 R CB -2.071 28.201 30.300 -0.045 0.000 0.201 88 R HN 0.567 nan 8.270 nan 0.000 0.724 89 D N 0.654 121.065 120.400 0.018 0.000 2.224 89 D HA -0.065 4.575 4.640 0.000 0.000 0.205 89 D C 0.945 177.294 176.300 0.082 0.000 0.965 89 D CA 0.519 54.543 54.000 0.041 0.000 0.852 89 D CB -0.202 40.615 40.800 0.029 0.000 0.947 89 D HN 0.297 nan 8.370 nan 0.000 0.494 90 R N 1.824 122.393 120.500 0.115 0.000 2.325 90 R HA 0.081 4.421 4.340 0.000 0.000 0.323 90 R C -0.517 175.959 176.300 0.294 0.000 1.177 90 R CA -0.033 56.181 56.100 0.191 0.000 1.018 90 R CB -0.034 30.413 30.300 0.244 0.000 1.070 90 R HN -0.034 nan 8.270 nan 0.000 0.495 91 Q N 3.224 123.177 119.800 0.255 0.000 2.569 91 Q HA 0.337 4.677 4.340 0.000 0.000 0.226 91 Q C -0.397 175.730 176.000 0.211 0.000 1.136 91 Q CA -0.146 55.831 55.803 0.290 0.000 0.947 91 Q CB 1.734 30.581 28.738 0.182 0.000 1.218 91 Q HN 0.921 nan 8.270 nan 0.000 0.547 92 G N 0.254 109.133 108.800 0.133 0.000 2.906 92 G HA2 0.233 4.193 3.960 0.000 0.000 0.686 92 G HA3 0.233 4.193 3.960 0.000 0.000 0.686 92 G C 0.122 174.870 174.900 -0.254 0.000 1.170 92 G CA -0.416 44.513 45.100 -0.285 0.000 0.775 92 G HN 0.960 nan 8.290 nan 0.000 0.630 93 G N 0.453 108.991 108.800 -0.437 0.000 2.520 93 G HA2 -0.103 3.857 3.960 0.000 0.000 0.264 93 G HA3 -0.103 3.857 3.960 0.000 0.000 0.264 93 G C 0.431 175.325 174.900 -0.010 0.000 1.140 93 G CA 0.570 45.569 45.100 -0.168 0.000 1.012 93 G HN 1.654 nan 8.290 nan 0.000 0.511 94 Y N -0.071 120.139 120.300 -0.151 0.000 2.537 94 Y HA 0.442 4.992 4.550 -0.000 0.000 0.303 94 Y C 1.500 177.257 175.900 -0.238 0.000 1.176 94 Y CA 0.261 58.162 58.100 -0.331 0.000 1.273 94 Y CB 0.777 39.005 38.460 -0.386 0.000 1.110 94 Y HN 0.427 nan 8.280 nan 0.000 0.518 95 T N 0.191 114.743 114.554 -0.002 0.000 2.830 95 T HA 0.395 4.745 4.350 0.000 0.000 0.322 95 T C -1.664 173.038 174.700 0.005 0.000 1.501 95 T CA -0.797 61.303 62.100 0.001 0.000 1.036 95 T CB 1.890 70.761 68.868 0.004 0.000 1.379 95 T HN 0.280 nan 8.240 nan 0.000 0.493 96 R N 1.614 122.122 120.500 0.013 0.000 2.854 96 R HA 0.856 5.196 4.340 0.000 0.000 0.271 96 R C -1.644 174.661 176.300 0.009 0.000 0.996 96 R CA -0.698 55.410 56.100 0.013 0.000 0.961 96 R CB 1.678 31.991 30.300 0.021 0.000 1.182 96 R HN 0.473 nan 8.270 nan 0.000 0.479 97 V N 3.633 123.550 119.914 0.005 0.000 2.488 97 V HA 0.455 4.575 4.120 0.000 0.000 0.293 97 V C -0.742 175.353 176.094 0.002 0.000 1.027 97 V CA -0.797 61.504 62.300 0.001 0.000 0.862 97 V CB 1.286 33.107 31.823 -0.003 0.000 1.008 97 V HN 0.569 nan 8.190 nan 0.000 0.428 98 L N 5.060 126.285 121.223 0.002 0.000 2.386 98 L HA 0.664 5.004 4.340 0.000 0.000 0.271 98 L C -0.287 176.583 176.870 -0.000 0.000 0.993 98 L CA -0.927 53.915 54.840 0.002 0.000 0.819 98 L CB 2.712 44.775 42.059 0.006 0.000 1.294 98 L HN 0.623 nan 8.230 nan 0.000 0.414 99 K N 3.621 124.020 120.400 -0.001 0.000 2.205 99 K HA 0.526 4.846 4.320 0.000 0.000 0.279 99 K C -0.719 175.880 176.600 -0.002 0.000 1.027 99 K CA -0.605 55.680 56.287 -0.003 0.000 0.932 99 K CB 1.802 34.300 32.500 -0.004 0.000 1.032 99 K HN 0.260 nan 8.250 nan 0.000 0.466 100 L N 0.793 122.015 121.223 -0.002 0.000 2.635 100 L HA 0.672 5.012 4.340 0.000 0.000 0.250 100 L C 0.676 177.544 176.870 -0.002 0.000 1.117 100 L CA -1.023 53.816 54.840 -0.002 0.000 0.834 100 L CB -0.151 41.907 42.059 -0.002 0.000 1.544 100 L HN 0.891 nan 8.230 nan 0.000 0.511 101 A N -1.251 121.568 122.820 -0.002 0.000 2.344 101 A HA 0.636 4.956 4.320 0.000 0.000 0.307 101 A C -0.727 176.855 177.584 -0.003 0.000 1.151 101 A CA -0.364 51.672 52.037 -0.002 0.000 0.842 101 A CB 0.849 19.848 19.000 -0.001 0.000 1.350 101 A HN 0.770 nan 8.150 nan 0.000 0.459 102 E N 0.276 120.474 120.200 -0.003 0.000 3.726 102 E HA -0.135 4.215 4.350 0.000 0.000 0.165 102 E C 0.521 177.119 176.600 -0.004 0.000 1.525 102 E CA -0.096 56.303 56.400 -0.003 0.000 0.867 102 E CB -0.524 29.174 29.700 -0.003 0.000 1.077 102 E HN 0.662 nan 8.360 nan 0.000 0.378 103 R N 1.375 121.873 120.500 -0.004 0.000 2.597 103 R HA -0.134 4.206 4.340 0.000 0.000 0.191 103 R C 1.096 177.393 176.300 -0.005 0.000 0.925 103 R CA 1.775 57.873 56.100 -0.004 0.000 0.704 103 R CB -0.204 30.093 30.300 -0.004 0.000 0.764 103 R HN 0.688 nan 8.270 nan 0.000 0.414 104 R N 0.209 120.707 120.500 -0.004 0.000 3.321 104 R HA 0.074 4.413 4.340 0.000 0.000 0.285 104 R C -1.214 175.084 176.300 -0.004 0.000 1.149 104 R CA -0.253 55.844 56.100 -0.004 0.000 1.191 104 R CB 0.750 31.047 30.300 -0.005 0.000 1.276 104 R HN 0.286 nan 8.270 nan 0.000 0.429 105 R N 2.342 122.840 120.500 -0.003 0.000 2.498 105 R HA 0.137 4.477 4.340 0.000 0.000 0.334 105 R C 0.753 177.052 176.300 -0.002 0.000 1.106 105 R CA 1.073 57.172 56.100 -0.003 0.000 0.995 105 R CB 0.456 30.755 30.300 -0.003 0.000 0.989 105 R HN 0.966 nan 8.270 nan 0.000 0.455 106 G N 2.463 111.261 108.800 -0.002 0.000 2.901 106 G HA2 -0.214 3.746 3.960 0.000 0.000 0.194 106 G HA3 -0.214 3.746 3.960 0.000 0.000 0.194 106 G C 0.002 174.902 174.900 -0.002 0.000 1.020 106 G CA 0.099 45.198 45.100 -0.002 0.000 0.787 106 G HN 0.648 nan 8.290 nan 0.000 0.477 107 D N -0.010 120.388 120.400 -0.002 0.000 2.822 107 D HA 0.384 5.024 4.640 0.000 0.000 0.327 107 D C 1.240 177.538 176.300 -0.003 0.000 1.577 107 D CA 0.507 54.505 54.000 -0.002 0.000 0.785 107 D CB -0.389 40.410 40.800 -0.002 0.000 1.199 107 D HN 1.345 nan 8.370 nan 0.000 0.443 108 G N 0.612 109.411 108.800 -0.003 0.000 2.425 108 G HA2 -0.019 3.941 3.960 0.000 0.000 0.290 108 G HA3 -0.019 3.941 3.960 0.000 0.000 0.290 108 G C 0.482 175.380 174.900 -0.004 0.000 0.863 108 G CA 0.492 45.591 45.100 -0.003 0.000 1.047 108 G HN 0.902 nan 8.290 nan 0.000 0.495 109 A N 1.020 123.837 122.820 -0.005 0.000 2.260 109 A HA 0.808 5.128 4.320 0.000 0.000 0.314 109 A C -1.407 176.172 177.584 -0.008 0.000 1.257 109 A CA -1.590 50.443 52.037 -0.007 0.000 0.871 109 A CB 1.719 20.715 19.000 -0.008 0.000 1.166 109 A HN 0.272 nan 8.150 nan 0.000 0.522 110 P HA 0.578 nan 4.420 nan 0.000 0.277 110 P C -1.004 176.289 177.300 -0.011 0.000 1.240 110 P CA -0.099 62.996 63.100 -0.008 0.000 0.798 110 P CB 1.320 33.016 31.700 -0.008 0.000 0.979 111 L N 0.558 121.775 121.223 -0.011 0.000 2.503 111 L HA 0.894 5.234 4.340 0.000 0.000 0.248 111 L C 0.023 176.886 176.870 -0.012 0.000 1.126 111 L CA -0.782 54.050 54.840 -0.013 0.000 0.929 111 L CB 0.885 42.936 42.059 -0.013 0.000 1.544 111 L HN 0.557 nan 8.230 nan 0.000 0.404 112 A N -0.455 122.357 122.820 -0.013 0.000 2.593 112 A HA 0.919 5.239 4.320 0.000 0.000 0.304 112 A C -2.150 175.429 177.584 -0.008 0.000 1.233 112 A CA -0.372 51.659 52.037 -0.010 0.000 0.661 112 A CB 1.015 20.008 19.000 -0.011 0.000 1.338 112 A HN 0.422 nan 8.150 nan 0.000 0.495 113 L N -0.318 120.903 121.223 -0.004 0.000 2.323 113 L HA 0.801 5.141 4.340 0.000 0.000 0.265 113 L C -0.778 176.093 176.870 0.002 0.000 1.012 113 L CA -0.490 54.350 54.840 0.000 0.000 0.820 113 L CB 2.258 44.320 42.059 0.005 0.000 1.334 113 L HN 1.052 nan 8.230 nan 0.000 0.427 114 V N -0.875 119.044 119.914 0.007 0.000 2.888 114 V HA 0.798 4.918 4.120 0.000 0.000 0.309 114 V C -1.061 175.047 176.094 0.023 0.000 1.114 114 V CA -0.620 61.686 62.300 0.011 0.000 0.940 114 V CB 1.749 33.575 31.823 0.006 0.000 1.021 114 V HN 0.820 nan 8.190 nan 0.000 0.426 115 E N 1.854 122.071 120.200 0.028 0.000 2.390 115 E HA 0.534 4.884 4.350 0.000 0.000 0.277 115 E C 0.029 176.658 176.600 0.048 0.000 0.939 115 E CA -0.914 55.510 56.400 0.041 0.000 0.769 115 E CB 2.621 32.345 29.700 0.041 0.000 1.251 115 E HN 0.782 nan 8.360 nan 0.000 0.450 116 L N 2.363 123.626 121.223 0.066 0.000 2.447 116 L HA -0.046 4.294 4.340 0.000 0.000 0.225 116 L C 0.902 177.846 176.870 0.123 0.000 1.148 116 L CA 0.801 55.696 54.840 0.092 0.000 0.808 116 L CB -0.440 41.691 42.059 0.120 0.000 0.928 116 L HN 0.494 nan 8.230 nan 0.000 0.448 117 V N -0.295 119.682 119.914 0.104 0.000 3.806 117 V HA -0.356 3.764 4.120 0.000 0.000 0.541 117 V C -0.174 176.067 176.094 0.245 0.000 0.683 117 V CA 1.482 63.856 62.300 0.123 0.000 2.106 117 V CB 0.259 32.123 31.823 0.068 0.000 2.499 117 V HN 0.750 nan 8.190 nan 0.000 0.520 118 E N 0.000 120.328 120.200 0.214 0.000 2.725 118 E HA 0.000 4.350 4.350 0.000 0.000 0.291 118 E CA 0.000 56.532 56.400 0.221 0.000 0.976 118 E CB 0.000 29.771 29.700 0.119 0.000 0.812 118 E HN 0.000 nan 8.360 nan 0.000 0.440