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 2bve_1_A DATA FIRST_RESID 1 DATA SEQUENCE TWGVSSPKNV QGLSGSCLLI PcIFSYPADV PVSNGITAIW YYDYSGKRQV DATA SEQUENCE VIHSGDPKLV DKRFRGRAEL MGNMDHKVcN LLLKDLKPED SGTYNFRFEI DATA SEQUENCE SDSNRWLDVK GTTVTVTTD 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.559 174.700 -0.236 0.000 1.109 1 T CA 0.000 61.993 62.100 -0.178 0.000 1.349 1 T CB 0.000 68.813 68.868 -0.091 0.000 0.612 2 W N 3.717 124.889 121.300 -0.214 0.000 2.347 2 W HA 0.502 5.162 4.660 -0.000 0.000 0.333 2 W C 1.191 177.292 176.519 -0.696 0.000 1.383 2 W CA 1.313 58.326 57.345 -0.553 0.000 1.283 2 W CB 0.602 29.471 29.460 -0.985 0.000 1.253 2 W HN 1.073 nan 8.180 nan 0.000 0.563 3 G N 0.561 109.152 108.800 -0.348 0.000 2.368 3 G HA2 0.512 4.471 3.960 -0.001 0.000 0.293 3 G HA3 0.512 4.471 3.960 -0.001 0.000 0.293 3 G C -2.257 172.749 174.900 0.176 0.000 1.467 3 G CA -0.965 44.083 45.100 -0.087 0.000 0.804 3 G HN 0.306 nan 8.290 nan 0.000 0.535 4 V N 0.415 120.519 119.914 0.316 0.000 2.612 4 V HA 0.639 4.759 4.120 -0.001 0.000 0.301 4 V C -0.279 175.963 176.094 0.246 0.000 1.059 4 V CA -0.792 61.724 62.300 0.360 0.000 0.886 4 V CB 1.809 33.940 31.823 0.513 0.000 1.007 4 V HN 0.804 nan 8.190 nan 0.000 0.426 5 S N 3.482 119.286 115.700 0.173 0.000 2.474 5 S HA 0.837 5.306 4.470 -0.001 0.000 0.321 5 S C -0.190 174.486 174.600 0.125 0.000 1.080 5 S CA -0.518 57.757 58.200 0.125 0.000 1.106 5 S CB 1.482 64.723 63.200 0.068 0.000 0.984 5 S HN 1.051 nan 8.310 nan 0.000 0.464 6 S N 2.856 118.641 115.700 0.142 0.000 2.565 6 S HA 0.701 5.170 4.470 -0.001 0.000 0.269 6 S C -3.345 171.333 174.600 0.130 0.000 1.153 6 S CA -1.437 56.855 58.200 0.153 0.000 0.835 6 S CB 0.967 64.317 63.200 0.249 0.000 1.122 6 S HN 0.413 nan 8.310 nan 0.000 0.462 7 P HA 0.219 nan 4.420 nan 0.000 0.269 7 P C 0.049 177.408 177.300 0.098 0.000 1.215 7 P CA -0.306 62.843 63.100 0.081 0.000 0.780 7 P CB 0.880 32.611 31.700 0.053 0.000 0.898 8 K N 1.311 121.760 120.400 0.083 0.000 2.103 8 K HA 0.011 4.330 4.320 -0.001 0.000 0.204 8 K C 0.444 177.094 176.600 0.084 0.000 1.052 8 K CA 0.826 57.165 56.287 0.087 0.000 0.945 8 K CB 0.191 32.733 32.500 0.070 0.000 0.722 8 K HN 0.479 nan 8.250 nan 0.000 0.443 9 N N -0.171 118.568 118.700 0.064 0.000 2.235 9 N HA 0.275 5.015 4.740 -0.001 0.000 0.293 9 N C -1.732 173.798 175.510 0.032 0.000 1.083 9 N CA -0.493 52.589 53.050 0.054 0.000 0.801 9 N CB 2.709 41.223 38.487 0.046 0.000 1.559 9 N HN -0.246 nan 8.380 nan 0.000 0.472 10 V N 1.449 121.376 119.914 0.021 0.000 2.851 10 V HA 0.339 4.458 4.120 -0.001 0.000 0.307 10 V C -0.767 175.322 176.094 -0.009 0.000 1.129 10 V CA -0.691 61.603 62.300 -0.009 0.000 0.932 10 V CB 2.547 34.341 31.823 -0.049 0.000 1.024 10 V HN 0.543 nan 8.190 nan 0.000 0.426 11 Q N 1.327 121.120 119.800 -0.010 0.000 2.348 11 Q HA 0.819 5.158 4.340 -0.001 0.000 0.271 11 Q C -0.191 175.800 176.000 -0.016 0.000 1.067 11 Q CA -0.612 55.189 55.803 -0.004 0.000 0.839 11 Q CB 2.903 31.644 28.738 0.006 0.000 1.354 11 Q HN 0.972 nan 8.270 nan 0.000 0.447 12 G N 0.789 109.583 108.800 -0.010 0.000 2.684 12 G HA2 0.631 4.590 3.960 -0.001 0.000 0.290 12 G HA3 0.631 4.590 3.960 -0.001 0.000 0.290 12 G C -1.522 173.376 174.900 -0.004 0.000 1.425 12 G CA -0.643 44.447 45.100 -0.016 0.000 0.822 12 G HN 0.395 nan 8.290 nan 0.000 0.482 13 L N 0.585 121.804 121.223 -0.006 0.000 2.334 13 L HA 0.566 4.905 4.340 -0.001 0.000 0.273 13 L C 0.854 177.724 176.870 -0.001 0.000 1.013 13 L CA -0.975 53.865 54.840 -0.001 0.000 0.816 13 L CB 1.954 44.012 42.059 -0.002 0.000 1.278 13 L HN 0.553 nan 8.230 nan 0.000 0.431 14 S N 0.970 116.672 115.700 0.003 0.000 2.546 14 S HA 0.310 4.779 4.470 -0.001 0.000 0.290 14 S C 1.104 175.703 174.600 -0.002 0.000 1.290 14 S CA 0.844 59.046 58.200 0.003 0.000 1.069 14 S CB 0.207 63.410 63.200 0.005 0.000 0.846 14 S HN 1.016 nan 8.310 nan 0.000 0.495 15 G N 2.848 111.646 108.800 -0.004 0.000 2.199 15 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.254 15 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.254 15 G C 0.438 175.333 174.900 -0.008 0.000 0.982 15 G CA 0.587 45.684 45.100 -0.006 0.000 0.632 15 G HN 1.019 nan 8.290 nan 0.000 0.529 16 S N -1.157 114.537 115.700 -0.010 0.000 2.505 16 S HA 0.805 5.274 4.470 -0.001 0.000 0.273 16 S C 0.847 175.436 174.600 -0.019 0.000 1.123 16 S CA 0.613 58.805 58.200 -0.014 0.000 1.006 16 S CB 0.932 64.124 63.200 -0.014 0.000 1.243 16 S HN 1.668 nan 8.310 nan 0.000 0.498 17 C N 0.850 120.134 119.300 -0.027 0.000 3.044 17 C HA 0.938 5.397 4.460 -0.001 0.000 0.315 17 C C -0.804 174.155 174.990 -0.053 0.000 1.320 17 C CA -0.958 58.037 59.018 -0.039 0.000 1.582 17 C CB 0.201 27.918 27.740 -0.037 0.000 2.039 17 C HN 1.018 nan 8.230 nan 0.000 0.466 18 L N 0.911 122.087 121.223 -0.078 0.000 2.518 18 L HA 0.761 5.101 4.340 -0.001 0.000 0.257 18 L C -2.275 174.518 176.870 -0.129 0.000 0.980 18 L CA -0.657 54.124 54.840 -0.097 0.000 0.837 18 L CB 1.893 43.887 42.059 -0.108 0.000 1.410 18 L HN 0.892 nan 8.230 nan 0.000 0.410 19 L N 4.263 125.414 121.223 -0.120 0.000 2.356 19 L HA 0.557 4.897 4.340 -0.001 0.000 0.277 19 L C -0.924 175.861 176.870 -0.142 0.000 0.996 19 L CA -0.377 54.384 54.840 -0.132 0.000 0.822 19 L CB 1.643 43.650 42.059 -0.085 0.000 1.256 19 L HN 0.673 nan 8.230 nan 0.000 0.413 20 I N 7.738 128.188 120.570 -0.200 0.000 2.307 20 I HA 0.260 4.430 4.170 -0.001 0.000 0.287 20 I C -1.936 174.137 176.117 -0.074 0.000 1.054 20 I CA -1.712 59.489 61.300 -0.165 0.000 1.218 20 I CB 1.481 39.301 38.000 -0.300 0.000 1.398 20 I HN 0.376 nan 8.210 nan 0.000 0.475 21 P HA 0.002 nan 4.420 nan 0.000 0.269 21 P C -0.635 176.705 177.300 0.065 0.000 1.209 21 P CA -0.090 63.016 63.100 0.009 0.000 0.776 21 P CB 1.407 33.110 31.700 0.005 0.000 0.876 22 c N 4.205 122.841 118.600 0.060 0.000 3.113 22 c HA 0.680 5.249 4.570 -0.001 0.000 0.376 22 c C -1.291 172.810 174.090 0.018 0.000 1.077 22 c CA -0.362 56.013 56.329 0.077 0.000 1.253 22 c CB 0.192 42.796 42.510 0.156 0.000 1.637 22 c HN 0.577 nan 8.230 nan 0.000 0.535 23 I N 4.712 125.302 120.570 0.032 0.000 2.802 23 I HA 0.717 4.887 4.170 -0.001 0.000 0.298 23 I C -0.818 175.345 176.117 0.077 0.000 1.176 23 I CA -0.449 60.843 61.300 -0.012 0.000 1.025 23 I CB 2.130 40.087 38.000 -0.073 0.000 1.243 23 I HN 0.737 nan 8.210 nan 0.000 0.424 24 F N 2.603 122.454 119.950 -0.164 0.000 2.675 24 F HA 0.903 5.429 4.527 -0.001 0.000 0.324 24 F C -0.614 175.029 175.800 -0.261 0.000 1.106 24 F CA -0.894 56.987 58.000 -0.198 0.000 0.970 24 F CB 1.466 40.232 39.000 -0.390 0.000 1.385 24 F HN 0.389 nan 8.300 nan 0.000 0.489 25 S N -0.095 115.542 115.700 -0.106 0.000 2.625 25 S HA 0.870 5.340 4.470 -0.001 0.000 0.271 25 S C -1.731 172.774 174.600 -0.158 0.000 1.161 25 S CA -0.690 57.324 58.200 -0.309 0.000 0.820 25 S CB 2.129 65.146 63.200 -0.305 0.000 1.137 25 S HN 1.622 nan 8.310 nan 0.000 0.470 26 Y N -3.582 116.460 120.300 -0.431 0.000 2.702 26 Y HA 0.771 5.320 4.550 -0.001 0.000 0.336 26 Y C -3.550 171.954 175.900 -0.661 0.000 1.203 26 Y CA -2.283 55.276 58.100 -0.901 0.000 1.072 26 Y CB -0.283 37.464 38.460 -1.188 0.000 1.327 26 Y HN 0.522 nan 8.280 nan 0.000 0.456 27 P HA 0.161 nan 4.420 nan 0.000 0.267 27 P C 0.331 177.548 177.300 -0.138 0.000 1.200 27 P CA 0.938 63.875 63.100 -0.271 0.000 0.772 27 P CB 1.052 32.656 31.700 -0.160 0.000 0.855 28 A N 3.244 125.985 122.820 -0.131 0.000 1.972 28 A HA -0.175 4.144 4.320 -0.001 0.000 0.219 28 A C 1.498 179.079 177.584 -0.005 0.000 1.169 28 A CA 1.823 53.809 52.037 -0.084 0.000 0.635 28 A CB -0.953 17.994 19.000 -0.088 0.000 0.810 28 A HN 0.666 nan 8.150 nan 0.000 0.446 29 D N -0.419 119.987 120.400 0.010 0.000 2.336 29 D HA 0.060 4.699 4.640 -0.001 0.000 0.229 29 D C 0.039 176.380 176.300 0.069 0.000 1.061 29 D CA 0.005 54.028 54.000 0.038 0.000 0.875 29 D CB -0.533 40.288 40.800 0.035 0.000 0.904 29 D HN 0.126 nan 8.370 nan 0.000 0.525 30 V N 3.592 123.563 119.914 0.096 0.000 2.427 30 V HA 0.173 4.293 4.120 -0.001 0.000 0.268 30 V C -1.680 174.472 176.094 0.097 0.000 1.046 30 V CA -1.216 61.152 62.300 0.113 0.000 0.970 30 V CB 0.828 32.714 31.823 0.106 0.000 1.001 30 V HN 0.160 nan 8.190 nan 0.000 0.476 31 P HA 0.213 nan 4.420 nan 0.000 0.271 31 P C -0.926 176.405 177.300 0.050 0.000 1.218 31 P CA -0.064 63.074 63.100 0.062 0.000 0.780 31 P CB 1.391 33.123 31.700 0.053 0.000 0.901 32 V N 2.106 122.053 119.914 0.056 0.000 2.516 32 V HA 0.069 4.188 4.120 -0.001 0.000 0.271 32 V C 1.415 177.542 176.094 0.054 0.000 0.992 32 V CA -0.030 62.300 62.300 0.051 0.000 0.857 32 V CB 0.584 32.451 31.823 0.072 0.000 1.047 32 V HN 0.759 nan 8.190 nan 0.000 0.455 33 S N 2.678 118.405 115.700 0.045 0.000 2.371 33 S HA 0.078 4.548 4.470 -0.001 0.000 0.219 33 S C 0.812 175.439 174.600 0.044 0.000 1.040 33 S CA 0.517 58.743 58.200 0.042 0.000 0.958 33 S CB -0.123 63.098 63.200 0.035 0.000 0.860 33 S HN 0.588 nan 8.310 nan 0.000 0.487 34 N N 2.013 120.738 118.700 0.043 0.000 3.114 34 N HA 0.573 5.313 4.740 -0.001 0.000 0.289 34 N C 0.355 175.897 175.510 0.054 0.000 1.519 34 N CA 0.624 53.701 53.050 0.045 0.000 1.026 34 N CB 0.763 39.273 38.487 0.039 0.000 1.306 34 N HN 0.700 nan 8.380 nan 0.000 0.495 35 G N 0.671 109.510 108.800 0.065 0.000 2.682 35 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.256 35 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.256 35 G C -0.470 174.481 174.900 0.085 0.000 1.333 35 G CA -0.347 44.801 45.100 0.081 0.000 0.904 35 G HN 0.343 nan 8.290 nan 0.000 0.569 36 I N -0.054 120.578 120.570 0.104 0.000 2.533 36 I HA 0.369 4.538 4.170 -0.001 0.000 0.290 36 I C 0.174 176.340 176.117 0.081 0.000 1.056 36 I CA -0.769 60.595 61.300 0.108 0.000 1.057 36 I CB 2.497 40.604 38.000 0.177 0.000 1.240 36 I HN 0.535 nan 8.210 nan 0.000 0.423 37 T N 4.661 119.239 114.554 0.040 0.000 2.817 37 T HA 0.570 4.920 4.350 -0.001 0.000 0.293 37 T C 0.023 174.679 174.700 -0.073 0.000 0.964 37 T CA -0.437 61.662 62.100 -0.002 0.000 1.085 37 T CB 1.278 70.135 68.868 -0.017 0.000 0.921 37 T HN 0.656 nan 8.240 nan 0.000 0.502 38 A N 3.763 126.544 122.820 -0.064 0.000 2.318 38 A HA 0.827 5.146 4.320 -0.001 0.000 0.324 38 A C -0.564 176.885 177.584 -0.224 0.000 1.170 38 A CA -0.745 51.250 52.037 -0.070 0.000 0.810 38 A CB 0.390 19.521 19.000 0.217 0.000 1.198 38 A HN 0.849 nan 8.150 nan 0.000 0.484 39 I N 0.817 121.113 120.570 -0.456 0.000 2.607 39 I HA 0.366 4.535 4.170 -0.001 0.000 0.290 39 I C -1.427 174.409 176.117 -0.468 0.000 1.129 39 I CA -0.139 60.857 61.300 -0.506 0.000 1.042 39 I CB 2.079 39.639 38.000 -0.733 0.000 1.242 39 I HN 0.775 nan 8.210 nan 0.000 0.421 40 W N 4.764 125.916 121.300 -0.246 0.000 2.632 40 W HA 0.595 5.254 4.660 -0.002 0.000 0.328 40 W C -0.979 175.371 176.519 -0.282 0.000 1.044 40 W CA -0.366 56.931 57.345 -0.081 0.000 1.225 40 W CB 1.582 31.090 29.460 0.080 0.000 1.396 40 W HN 0.245 nan 8.180 nan 0.000 0.499 41 Y N 2.068 122.571 120.300 0.339 0.000 2.468 41 Y HA 0.363 4.912 4.550 -0.001 0.000 0.342 41 Y C -0.748 175.222 175.900 0.117 0.000 1.021 41 Y CA -1.372 56.855 58.100 0.212 0.000 1.079 41 Y CB 1.448 40.051 38.460 0.238 0.000 1.226 41 Y HN 0.297 nan 8.280 nan 0.000 0.460 42 Y N 2.579 122.895 120.300 0.026 0.000 2.328 42 Y HA 0.391 4.940 4.550 -0.001 0.000 0.336 42 Y C -0.037 175.839 175.900 -0.040 0.000 0.960 42 Y CA -1.553 56.371 58.100 -0.293 0.000 1.134 42 Y CB 1.040 39.283 38.460 -0.361 0.000 1.166 42 Y HN 0.777 nan 8.280 nan 0.000 0.464 43 D N 4.362 124.288 120.400 -0.789 0.000 2.699 43 D HA -0.336 4.303 4.640 -0.001 0.000 0.239 43 D C 0.405 176.602 176.300 -0.172 0.000 1.136 43 D CA 1.321 54.995 54.000 -0.543 0.000 0.668 43 D CB -1.452 38.901 40.800 -0.746 0.000 1.060 43 D HN 0.802 nan 8.370 nan 0.000 0.429 44 Y N 0.908 121.105 120.300 -0.170 0.000 2.062 44 Y HA -0.358 4.191 4.550 -0.001 0.000 0.276 44 Y C 2.457 178.256 175.900 -0.167 0.000 1.189 44 Y CA 2.922 60.920 58.100 -0.170 0.000 1.130 44 Y CB -0.636 37.699 38.460 -0.209 0.000 0.959 44 Y HN 0.346 nan 8.280 nan 0.000 0.499 45 S N -0.892 114.783 115.700 -0.042 0.000 2.603 45 S HA 0.154 4.623 4.470 -0.001 0.000 0.229 45 S C 1.424 175.940 174.600 -0.140 0.000 0.972 45 S CA 0.480 58.615 58.200 -0.108 0.000 0.935 45 S CB -0.445 62.750 63.200 -0.009 0.000 0.769 45 S HN 0.579 nan 8.310 nan 0.000 0.536 46 G N 1.572 110.286 108.800 -0.144 0.000 2.560 46 G HA2 0.270 4.230 3.960 -0.001 0.000 0.212 46 G HA3 0.270 4.230 3.960 -0.001 0.000 0.212 46 G C 0.945 175.784 174.900 -0.102 0.000 2.038 46 G CA -0.356 44.678 45.100 -0.111 0.000 0.728 46 G HN 0.316 nan 8.290 nan 0.000 0.784 47 K N 0.155 120.517 120.400 -0.063 0.000 2.217 47 K HA 0.075 4.394 4.320 -0.001 0.000 0.202 47 K C 0.785 177.386 176.600 0.001 0.000 1.051 47 K CA 0.248 56.534 56.287 -0.002 0.000 0.952 47 K CB 0.231 32.783 32.500 0.087 0.000 0.736 47 K HN 0.331 nan 8.250 nan 0.000 0.453 48 R N 2.100 122.578 120.500 -0.037 0.000 3.146 48 R HA -0.183 4.157 4.340 -0.001 0.000 0.250 48 R C -1.326 175.079 176.300 0.174 0.000 0.912 48 R CA 0.251 56.339 56.100 -0.020 0.000 0.633 48 R CB -1.472 28.702 30.300 -0.209 0.000 1.180 48 R HN 0.324 nan 8.270 nan 0.000 0.464 49 Q N 0.860 120.840 119.800 0.300 0.000 2.230 49 Q HA 0.431 4.771 4.340 -0.001 0.000 0.253 49 Q C -0.167 176.057 176.000 0.373 0.000 0.919 49 Q CA -0.906 55.120 55.803 0.373 0.000 0.908 49 Q CB 2.471 31.516 28.738 0.512 0.000 1.245 49 Q HN 0.127 nan 8.270 nan 0.000 0.437 50 V N 2.981 123.074 119.914 0.299 0.000 2.461 50 V HA 0.030 4.150 4.120 -0.001 0.000 0.275 50 V C 0.734 176.921 176.094 0.156 0.000 1.047 50 V CA 0.050 62.453 62.300 0.172 0.000 0.955 50 V CB 1.217 33.140 31.823 0.167 0.000 0.988 50 V HN 0.743 nan 8.190 nan 0.000 0.471 51 V N 5.459 125.361 119.914 -0.020 0.000 2.672 51 V HA 0.260 4.379 4.120 -0.001 0.000 0.242 51 V C 0.440 176.561 176.094 0.044 0.000 1.059 51 V CA 0.900 63.099 62.300 -0.169 0.000 1.081 51 V CB 0.321 31.912 31.823 -0.387 0.000 0.752 51 V HN 0.584 nan 8.190 nan 0.000 0.472 52 I N 0.054 120.689 120.570 0.108 0.000 2.619 52 I HA 0.494 4.664 4.170 -0.001 0.000 0.292 52 I C -1.263 174.926 176.117 0.120 0.000 1.100 52 I CA -0.274 61.123 61.300 0.161 0.000 1.043 52 I CB 1.869 40.047 38.000 0.297 0.000 1.239 52 I HN 0.203 nan 8.210 nan 0.000 0.420 53 H N 4.479 123.585 119.070 0.060 0.000 3.021 53 H HA 0.156 4.711 4.556 -0.001 0.000 0.293 53 H C 0.769 176.122 175.328 0.042 0.000 1.244 53 H CA -0.041 56.020 56.048 0.022 0.000 1.596 53 H CB 1.489 31.253 29.762 0.003 0.000 1.720 53 H HN 0.668 nan 8.280 nan 0.000 0.537 54 S N 1.102 116.892 115.700 0.149 0.000 2.469 54 S HA -0.066 4.403 4.470 -0.001 0.000 0.238 54 S C 1.809 176.521 174.600 0.187 0.000 0.998 54 S CA 1.180 59.469 58.200 0.148 0.000 0.957 54 S CB 0.141 63.402 63.200 0.101 0.000 0.764 54 S HN 0.578 nan 8.310 nan 0.000 0.514 55 G N 0.097 109.107 108.800 0.349 0.000 2.576 55 G HA2 0.174 4.133 3.960 -0.001 0.000 0.210 55 G HA3 0.174 4.133 3.960 -0.001 0.000 0.210 55 G C 0.130 175.110 174.900 0.133 0.000 1.143 55 G CA 0.392 45.652 45.100 0.267 0.000 0.819 55 G HN 0.534 nan 8.290 nan 0.000 0.534 56 D N -0.344 120.048 120.400 -0.014 0.000 2.735 56 D HA 0.252 4.891 4.640 -0.001 0.000 0.291 56 D C -1.438 174.728 176.300 -0.223 0.000 1.205 56 D CA -1.620 52.216 54.000 -0.273 0.000 0.777 56 D CB 1.210 41.711 40.800 -0.498 0.000 1.234 56 D HN 0.010 nan 8.370 nan 0.000 0.520 57 P HA -0.257 nan 4.420 nan 0.000 0.219 57 P C 0.891 178.201 177.300 0.017 0.000 1.145 57 P CA 1.055 64.182 63.100 0.044 0.000 0.813 57 P CB 0.183 31.920 31.700 0.062 0.000 0.771 58 K N -0.320 120.066 120.400 -0.023 0.000 2.504 58 K HA -0.000 4.319 4.320 -0.001 0.000 0.195 58 K C 1.909 178.504 176.600 -0.009 0.000 1.036 58 K CA 0.879 57.160 56.287 -0.010 0.000 0.984 58 K CB -1.250 31.239 32.500 -0.018 0.000 0.788 58 K HN 0.184 nan 8.250 nan 0.000 0.488 59 L N 0.654 121.854 121.223 -0.038 0.000 2.418 59 L HA 0.102 4.441 4.340 -0.001 0.000 0.218 59 L C 0.160 177.078 176.870 0.079 0.000 1.125 59 L CA -0.305 54.531 54.840 -0.007 0.000 0.835 59 L CB -0.062 41.942 42.059 -0.092 0.000 0.953 59 L HN -0.046 nan 8.230 nan 0.000 0.454 60 V N 1.539 121.513 119.914 0.101 0.000 2.509 60 V HA -0.135 3.985 4.120 -0.001 0.000 0.297 60 V C 0.301 176.488 176.094 0.155 0.000 1.014 60 V CA 0.054 62.446 62.300 0.153 0.000 1.127 60 V CB 0.299 32.212 31.823 0.151 0.000 0.925 60 V HN 0.210 nan 8.190 nan 0.000 0.480 61 D N 5.034 125.564 120.400 0.217 0.000 2.472 61 D HA 0.008 4.648 4.640 -0.001 0.000 0.237 61 D C 1.467 177.830 176.300 0.105 0.000 1.141 61 D CA -0.264 53.839 54.000 0.172 0.000 0.875 61 D CB 0.859 41.804 40.800 0.241 0.000 1.192 61 D HN 0.589 nan 8.370 nan 0.000 0.450 62 K N 4.592 125.009 120.400 0.028 0.000 2.281 62 K HA -0.247 4.073 4.320 -0.001 0.000 0.203 62 K C 1.733 178.277 176.600 -0.093 0.000 1.046 62 K CA 1.117 57.396 56.287 -0.014 0.000 0.938 62 K CB -0.346 32.141 32.500 -0.022 0.000 0.737 62 K HN 0.486 nan 8.250 nan 0.000 0.458 63 R N 0.083 120.456 120.500 -0.211 0.000 2.105 63 R HA -0.100 4.240 4.340 -0.001 0.000 0.239 63 R C 1.263 177.183 176.300 -0.632 0.000 1.135 63 R CA 1.757 57.556 56.100 -0.501 0.000 0.967 63 R CB -0.181 29.658 30.300 -0.768 0.000 0.861 63 R HN 0.260 nan 8.270 nan 0.000 0.442 64 F N -0.315 119.627 119.950 -0.013 0.000 2.720 64 F HA 0.331 4.857 4.527 -0.001 0.000 0.301 64 F C 0.639 176.444 175.800 0.009 0.000 1.103 64 F CA -0.451 57.547 58.000 -0.002 0.000 1.291 64 F CB -0.004 39.009 39.000 0.021 0.000 1.086 64 F HN -0.238 nan 8.300 nan 0.000 0.592 65 R N 0.746 121.324 120.500 0.130 0.000 2.504 65 R HA 0.204 4.543 4.340 -0.001 0.000 0.291 65 R C 1.396 177.734 176.300 0.063 0.000 0.974 65 R CA 1.226 57.380 56.100 0.091 0.000 1.077 65 R CB -0.293 30.040 30.300 0.054 0.000 0.926 65 R HN 0.508 nan 8.270 nan 0.000 0.407 66 G N 3.222 112.061 108.800 0.065 0.000 2.184 66 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.264 66 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.264 66 G C 0.814 175.741 174.900 0.045 0.000 0.975 66 G CA 0.598 45.725 45.100 0.044 0.000 0.642 66 G HN 0.675 nan 8.290 nan 0.000 0.536 67 R N -0.226 120.317 120.500 0.072 0.000 2.373 67 R HA 0.558 4.898 4.340 -0.001 0.000 0.221 67 R C 0.902 177.245 176.300 0.072 0.000 0.893 67 R CA 0.743 56.885 56.100 0.069 0.000 1.049 67 R CB 0.876 31.224 30.300 0.081 0.000 1.119 67 R HN 0.607 nan 8.270 nan 0.000 0.535 68 A N 2.165 125.035 122.820 0.084 0.000 2.355 68 A HA 0.475 4.794 4.320 -0.001 0.000 0.317 68 A C -0.910 176.681 177.584 0.012 0.000 1.094 68 A CA -0.601 51.450 52.037 0.024 0.000 0.764 68 A CB 1.166 20.174 19.000 0.013 0.000 1.230 68 A HN 0.215 nan 8.150 nan 0.000 0.448 69 E N 1.772 121.956 120.200 -0.026 0.000 2.308 69 E HA 0.519 4.868 4.350 -0.001 0.000 0.275 69 E C -1.749 174.842 176.600 -0.016 0.000 0.890 69 E CA -0.860 55.539 56.400 -0.001 0.000 0.754 69 E CB 1.584 31.287 29.700 0.005 0.000 1.207 69 E HN 0.522 nan 8.360 nan 0.000 0.426 70 L N 3.801 125.048 121.223 0.040 0.000 2.313 70 L HA 0.187 4.526 4.340 -0.001 0.000 0.282 70 L C 0.315 177.206 176.870 0.036 0.000 1.092 70 L CA -0.180 54.704 54.840 0.073 0.000 0.831 70 L CB 0.794 42.950 42.059 0.160 0.000 1.159 70 L HN 0.817 nan 8.230 nan 0.000 0.442 71 M N 3.462 123.070 119.600 0.013 0.000 2.184 71 M HA 0.287 4.766 4.480 -0.001 0.000 0.244 71 M C 1.327 177.624 176.300 -0.005 0.000 1.141 71 M CA 1.021 56.319 55.300 -0.003 0.000 1.161 71 M CB -1.786 30.802 32.600 -0.020 0.000 1.237 71 M HN 0.685 nan 8.290 nan 0.000 0.444 72 G N 1.969 110.765 108.800 -0.007 0.000 2.852 72 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.228 72 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.228 72 G C 0.112 174.975 174.900 -0.061 0.000 1.227 72 G CA -0.213 44.871 45.100 -0.028 0.000 0.854 72 G HN 0.513 nan 8.290 nan 0.000 0.573 73 N N 1.552 120.138 118.700 -0.190 0.000 2.419 73 N HA 0.114 4.853 4.740 -0.001 0.000 0.264 73 N C 1.657 177.076 175.510 -0.152 0.000 1.031 73 N CA -0.753 52.107 53.050 -0.317 0.000 0.951 73 N CB 0.967 38.879 38.487 -0.957 0.000 1.101 73 N HN 0.223 nan 8.380 nan 0.000 0.488 74 M N 2.268 121.882 119.600 0.023 0.000 2.144 74 M HA -0.168 4.311 4.480 -0.001 0.000 0.260 74 M C 0.776 177.183 176.300 0.177 0.000 1.067 74 M CA 1.506 56.933 55.300 0.212 0.000 1.095 74 M CB -0.887 31.846 32.600 0.220 0.000 1.365 74 M HN 0.516 nan 8.290 nan 0.000 0.406 75 D N -0.824 119.631 120.400 0.093 0.000 2.182 75 D HA -0.145 4.494 4.640 -0.001 0.000 0.201 75 D C 1.348 177.813 176.300 0.275 0.000 0.986 75 D CA 1.149 55.267 54.000 0.196 0.000 0.847 75 D CB -0.192 40.765 40.800 0.261 0.000 0.942 75 D HN 0.621 nan 8.370 nan 0.000 0.467 76 H N -0.496 118.551 119.070 -0.038 0.000 2.529 76 H HA 0.275 4.831 4.556 -0.001 0.000 0.277 76 H C 0.001 175.193 175.328 -0.227 0.000 1.004 76 H CA -0.208 55.775 56.048 -0.107 0.000 1.167 76 H CB 0.379 30.098 29.762 -0.072 0.000 1.445 76 H HN -0.085 nan 8.280 nan 0.000 0.554 77 K N 0.703 120.965 120.400 -0.230 0.000 3.167 77 K HA -0.127 4.192 4.320 -0.001 0.000 0.272 77 K C -1.124 175.141 176.600 -0.559 0.000 1.137 77 K CA 0.110 55.895 56.287 -0.836 0.000 0.800 77 K CB -1.384 30.590 32.500 -0.877 0.000 1.253 77 K HN 0.080 nan 8.250 nan 0.000 0.497 78 V N 0.418 120.260 119.914 -0.120 0.000 2.555 78 V HA 0.244 4.363 4.120 -0.001 0.000 0.302 78 V C 0.958 177.108 176.094 0.094 0.000 1.038 78 V CA -0.463 61.828 62.300 -0.016 0.000 0.887 78 V CB 1.616 33.426 31.823 -0.022 0.000 0.991 78 V HN 0.500 nan 8.190 nan 0.000 0.434 79 c N 1.126 119.718 118.600 -0.014 0.000 3.098 79 c HA 0.387 4.956 4.570 -0.001 0.000 0.265 79 c C 0.493 174.595 174.090 0.021 0.000 1.572 79 c CA -1.332 54.857 56.329 -0.233 0.000 1.788 79 c CB -1.690 40.058 42.510 -1.271 0.000 2.982 79 c HN 0.769 nan 8.230 nan 0.000 0.532 80 N N 2.295 121.018 118.700 0.038 0.000 2.292 80 N HA 0.181 4.920 4.740 -0.001 0.000 0.258 80 N C -0.724 174.772 175.510 -0.023 0.000 1.261 80 N CA 0.544 53.608 53.050 0.023 0.000 0.845 80 N CB 0.731 39.208 38.487 -0.016 0.000 1.064 80 N HN 0.583 nan 8.380 nan 0.000 0.471 81 L N 3.013 124.110 121.223 -0.209 0.000 2.325 81 L HA 0.467 4.807 4.340 -0.001 0.000 0.281 81 L C -1.144 175.527 176.870 -0.332 0.000 1.004 81 L CA -0.874 53.706 54.840 -0.433 0.000 0.823 81 L CB 1.294 42.653 42.059 -1.166 0.000 1.236 81 L HN 0.386 nan 8.230 nan 0.000 0.415 82 L N 6.128 127.217 121.223 -0.223 0.000 2.295 82 L HA 0.613 4.952 4.340 -0.001 0.000 0.285 82 L C -1.444 175.327 176.870 -0.164 0.000 1.035 82 L CA -0.179 54.562 54.840 -0.165 0.000 0.806 82 L CB 1.245 43.247 42.059 -0.095 0.000 1.214 82 L HN 0.601 nan 8.230 nan 0.000 0.426 83 L N 5.168 126.295 121.223 -0.159 0.000 2.333 83 L HA 0.550 4.889 4.340 -0.001 0.000 0.280 83 L C -0.359 176.475 176.870 -0.059 0.000 1.004 83 L CA -0.827 53.947 54.840 -0.109 0.000 0.820 83 L CB 1.710 43.680 42.059 -0.149 0.000 1.247 83 L HN 0.618 nan 8.230 nan 0.000 0.416 84 K N 1.246 121.634 120.400 -0.020 0.000 2.185 84 K HA 0.309 4.629 4.320 -0.001 0.000 0.240 84 K C -0.230 176.370 176.600 -0.001 0.000 0.983 84 K CA -0.785 55.495 56.287 -0.013 0.000 0.873 84 K CB 0.888 33.384 32.500 -0.007 0.000 1.118 84 K HN 0.449 nan 8.250 nan 0.000 0.441 85 D N 1.507 121.903 120.400 -0.006 0.000 2.686 85 D HA -0.188 4.451 4.640 -0.001 0.000 0.235 85 D C -0.556 175.742 176.300 -0.004 0.000 1.160 85 D CA 0.497 54.493 54.000 -0.006 0.000 0.645 85 D CB -0.452 40.345 40.800 -0.005 0.000 1.039 85 D HN 0.399 nan 8.370 nan 0.000 0.423 86 L N -0.159 121.062 121.223 -0.003 0.000 2.581 86 L HA -0.062 4.278 4.340 -0.001 0.000 0.299 86 L C 1.176 178.047 176.870 0.002 0.000 1.261 86 L CA 1.147 55.989 54.840 0.003 0.000 0.866 86 L CB 0.136 42.194 42.059 -0.002 0.000 1.113 86 L HN -0.040 nan 8.230 nan 0.000 0.514 87 K N 2.620 123.025 120.400 0.008 0.000 2.469 87 K HA 0.309 4.628 4.320 -0.001 0.000 0.254 87 K C -1.968 174.645 176.600 0.021 0.000 0.939 87 K CA -1.658 54.630 56.287 0.001 0.000 0.812 87 K CB 2.165 34.651 32.500 -0.024 0.000 1.301 87 K HN 0.106 nan 8.250 nan 0.000 0.433 88 P HA -0.184 nan 4.420 nan 0.000 0.217 88 P C 0.112 177.449 177.300 0.060 0.000 1.148 88 P CA 1.311 64.435 63.100 0.040 0.000 0.828 88 P CB 0.301 32.019 31.700 0.031 0.000 0.783 89 E N -0.843 119.381 120.200 0.040 0.000 2.409 89 E HA -0.129 4.220 4.350 -0.001 0.000 0.198 89 E C 1.320 177.961 176.600 0.069 0.000 1.024 89 E CA 0.714 57.145 56.400 0.050 0.000 0.861 89 E CB -0.848 28.852 29.700 0.000 0.000 0.788 89 E HN 0.310 nan 8.360 nan 0.000 0.521 90 D N 0.302 120.745 120.400 0.072 0.000 2.350 90 D HA -0.017 4.622 4.640 -0.001 0.000 0.216 90 D C 0.038 176.547 176.300 0.347 0.000 0.968 90 D CA 0.444 54.532 54.000 0.147 0.000 0.894 90 D CB -0.062 40.837 40.800 0.164 0.000 0.909 90 D HN -0.015 nan 8.370 nan 0.000 0.520 91 S N 0.003 115.870 115.700 0.278 0.000 2.549 91 S HA 0.448 4.917 4.470 -0.001 0.000 0.286 91 S C 0.829 175.691 174.600 0.435 0.000 1.314 91 S CA 0.343 58.728 58.200 0.309 0.000 1.062 91 S CB 1.277 64.588 63.200 0.186 0.000 0.865 91 S HN 0.463 nan 8.310 nan 0.000 0.498 92 G N 2.201 111.252 108.800 0.419 0.000 2.339 92 G HA2 0.196 4.155 3.960 -0.001 0.000 0.275 92 G HA3 0.196 4.155 3.960 -0.001 0.000 0.275 92 G C -1.076 173.991 174.900 0.278 0.000 1.323 92 G CA -0.886 44.379 45.100 0.274 0.000 0.927 92 G HN 0.636 nan 8.290 nan 0.000 0.486 93 T N 0.532 115.096 114.554 0.016 0.000 2.882 93 T HA 0.648 4.997 4.350 -0.001 0.000 0.287 93 T C -1.323 173.395 174.700 0.031 0.000 0.992 93 T CA 0.318 62.475 62.100 0.095 0.000 1.076 93 T CB 0.983 69.859 68.868 0.013 0.000 0.961 93 T HN 0.409 nan 8.240 nan 0.000 0.490 94 Y N 1.867 122.299 120.300 0.220 0.000 2.373 94 Y HA 0.478 5.027 4.550 -0.001 0.000 0.336 94 Y C -0.022 176.160 175.900 0.470 0.000 0.979 94 Y CA -1.182 57.131 58.100 0.355 0.000 1.080 94 Y CB 1.622 40.244 38.460 0.270 0.000 1.190 94 Y HN 0.595 nan 8.280 nan 0.000 0.446 95 N N 2.201 121.252 118.700 0.586 0.000 2.258 95 N HA 0.440 5.179 4.740 -0.001 0.000 0.299 95 N C -1.724 173.884 175.510 0.165 0.000 1.047 95 N CA -0.680 52.577 53.050 0.346 0.000 0.814 95 N CB 1.828 40.378 38.487 0.105 0.000 1.413 95 N HN 0.403 nan 8.380 nan 0.000 0.478 96 F N 1.600 121.275 119.950 -0.459 0.000 2.397 96 F HA 0.595 5.122 4.527 -0.001 0.000 0.331 96 F C 0.038 175.632 175.800 -0.343 0.000 1.090 96 F CA -0.699 56.743 58.000 -0.930 0.000 1.065 96 F CB 0.967 39.143 39.000 -1.373 0.000 1.184 96 F HN 0.332 nan 8.300 nan 0.000 0.499 97 R N 5.880 125.637 120.500 -1.239 0.000 2.604 97 R HA 0.520 4.859 4.340 -0.001 0.000 0.281 97 R C -2.132 173.497 176.300 -1.118 0.000 1.020 97 R CA -0.630 54.963 56.100 -0.844 0.000 0.899 97 R CB 1.390 31.470 30.300 -0.367 0.000 1.205 97 R HN 0.634 nan 8.270 nan 0.000 0.450 98 F N 0.395 119.845 119.950 -0.832 0.000 2.551 98 F HA 0.602 5.129 4.527 -0.001 0.000 0.316 98 F C -1.123 174.515 175.800 -0.269 0.000 1.089 98 F CA -1.023 56.597 58.000 -0.633 0.000 0.915 98 F CB 1.819 40.407 39.000 -0.686 0.000 1.186 98 F HN 0.402 nan 8.300 nan 0.000 0.456 99 E N 4.125 124.234 120.200 -0.153 0.000 2.216 99 E HA 0.441 4.790 4.350 -0.001 0.000 0.260 99 E C -0.060 176.531 176.600 -0.014 0.000 0.880 99 E CA -0.430 55.892 56.400 -0.130 0.000 0.765 99 E CB 2.558 32.187 29.700 -0.118 0.000 1.174 99 E HN 0.744 nan 8.360 nan 0.000 0.417 100 I N 0.502 121.077 120.570 0.010 0.000 3.025 100 I HA 0.118 4.287 4.170 -0.001 0.000 0.236 100 I C 0.800 176.929 176.117 0.020 0.000 1.063 100 I CA 0.255 61.573 61.300 0.031 0.000 1.476 100 I CB 0.426 38.433 38.000 0.012 0.000 1.331 100 I HN 0.287 nan 8.210 nan 0.000 0.457 101 S N -0.693 115.019 115.700 0.021 0.000 2.543 101 S HA 0.253 4.722 4.470 -0.001 0.000 0.274 101 S C -1.163 173.444 174.600 0.012 0.000 1.149 101 S CA -0.724 57.486 58.200 0.017 0.000 0.866 101 S CB 0.799 64.015 63.200 0.027 0.000 1.111 101 S HN 0.492 nan 8.310 nan 0.000 0.457 102 D N 1.849 122.250 120.400 0.001 0.000 3.740 102 D HA -0.226 4.414 4.640 -0.001 0.000 0.147 102 D C 1.139 177.420 176.300 -0.031 0.000 0.885 102 D CA 2.153 56.148 54.000 -0.008 0.000 1.051 102 D CB -1.640 39.164 40.800 0.007 0.000 0.480 102 D HN 0.889 nan 8.370 nan 0.000 0.469 103 S N 0.127 115.810 115.700 -0.029 0.000 2.603 103 S HA 0.017 4.487 4.470 -0.001 0.000 0.220 103 S C 0.581 175.114 174.600 -0.112 0.000 0.967 103 S CA -0.017 58.139 58.200 -0.073 0.000 0.920 103 S CB -0.124 63.040 63.200 -0.060 0.000 0.773 103 S HN 0.317 nan 8.310 nan 0.000 0.529 104 N N 3.906 122.588 118.700 -0.030 0.000 2.968 104 N HA 0.225 4.964 4.740 -0.001 0.000 0.271 104 N C -0.356 175.118 175.510 -0.060 0.000 1.174 104 N CA 0.007 53.082 53.050 0.042 0.000 1.096 104 N CB 0.243 38.905 38.487 0.291 0.000 1.403 104 N HN 0.596 nan 8.380 nan 0.000 0.522 105 R N 0.373 120.690 120.500 -0.305 0.000 2.740 105 R HA 0.484 4.823 4.340 -0.001 0.000 0.273 105 R C -1.233 174.775 176.300 -0.487 0.000 0.998 105 R CA -0.843 55.039 56.100 -0.363 0.000 0.900 105 R CB 2.324 32.467 30.300 -0.261 0.000 1.223 105 R HN 0.217 nan 8.270 nan 0.000 0.466 106 W N 3.073 123.854 121.300 -0.866 0.000 3.405 106 W HA 0.350 5.010 4.660 -0.001 0.000 0.329 106 W C -2.135 174.051 176.519 -0.554 0.000 1.142 106 W CA -0.845 56.050 57.345 -0.750 0.000 1.235 106 W CB 1.890 30.863 29.460 -0.811 0.000 1.341 106 W HN 0.496 nan 8.180 nan 0.000 0.481 107 L N 5.896 126.668 121.223 -0.753 0.000 2.307 107 L HA 0.390 4.730 4.340 -0.001 0.000 0.284 107 L C -0.393 176.149 176.870 -0.547 0.000 1.023 107 L CA 0.184 54.700 54.840 -0.541 0.000 0.810 107 L CB 1.226 42.942 42.059 -0.572 0.000 1.231 107 L HN 0.393 nan 8.230 nan 0.000 0.423 108 D N 2.858 123.170 120.400 -0.147 0.000 2.317 108 D HA 0.168 4.807 4.640 -0.001 0.000 0.252 108 D C 0.977 177.217 176.300 -0.100 0.000 1.174 108 D CA 0.040 54.068 54.000 0.046 0.000 0.866 108 D CB 1.349 42.300 40.800 0.252 0.000 1.127 108 D HN 0.425 nan 8.370 nan 0.000 0.467 109 V N 1.805 121.646 119.914 -0.121 0.000 3.129 109 V HA 0.014 4.134 4.120 -0.001 0.000 0.259 109 V C 1.802 177.882 176.094 -0.023 0.000 1.116 109 V CA 0.812 63.033 62.300 -0.132 0.000 1.127 109 V CB -0.574 31.159 31.823 -0.150 0.000 0.742 109 V HN 0.351 nan 8.190 nan 0.000 0.474 110 K N 1.714 122.142 120.400 0.047 0.000 1.965 110 K HA 0.329 4.649 4.320 -0.001 0.000 0.214 110 K C 1.321 177.984 176.600 0.105 0.000 1.046 110 K CA 1.332 57.669 56.287 0.083 0.000 0.944 110 K CB -0.928 31.643 32.500 0.120 0.000 0.726 110 K HN 0.854 nan 8.250 nan 0.000 0.441 111 G N -0.240 108.650 108.800 0.151 0.000 2.855 111 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.352 111 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.352 111 G C -0.618 174.423 174.900 0.235 0.000 1.415 111 G CA -0.368 44.863 45.100 0.218 0.000 0.871 111 G HN 0.222 nan 8.290 nan 0.000 0.543 112 T N 0.730 115.465 114.554 0.302 0.000 2.841 112 T HA 0.666 5.015 4.350 -0.001 0.000 0.283 112 T C 0.079 174.927 174.700 0.247 0.000 1.000 112 T CA 0.019 62.263 62.100 0.241 0.000 0.977 112 T CB 1.775 70.777 68.868 0.224 0.000 0.979 112 T HN 0.760 nan 8.240 nan 0.000 0.446 113 T N 2.763 117.423 114.554 0.176 0.000 2.767 113 T HA 0.499 4.848 4.350 -0.001 0.000 0.288 113 T C -0.049 174.743 174.700 0.154 0.000 0.963 113 T CA -0.405 61.804 62.100 0.182 0.000 1.019 113 T CB 0.745 69.689 68.868 0.127 0.000 0.923 113 T HN 0.299 nan 8.240 nan 0.000 0.468 114 V N 3.975 124.016 119.914 0.212 0.000 2.472 114 V HA 0.504 4.624 4.120 -0.001 0.000 0.290 114 V C 0.245 176.423 176.094 0.140 0.000 1.037 114 V CA -0.586 61.790 62.300 0.127 0.000 0.908 114 V CB 1.923 33.800 31.823 0.090 0.000 0.985 114 V HN 0.955 nan 8.190 nan 0.000 0.454 115 T N 4.138 118.740 114.554 0.081 0.000 2.892 115 T HA 0.452 4.801 4.350 -0.001 0.000 0.311 115 T C -0.525 174.208 174.700 0.054 0.000 1.033 115 T CA -0.315 61.831 62.100 0.076 0.000 0.991 115 T CB 1.237 70.140 68.868 0.058 0.000 0.981 115 T HN 0.311 nan 8.240 nan 0.000 0.457 116 V N 4.656 124.608 119.914 0.064 0.000 2.370 116 V HA 0.588 4.708 4.120 -0.001 0.000 0.279 116 V C 0.776 176.893 176.094 0.037 0.000 1.029 116 V CA -0.709 61.616 62.300 0.043 0.000 0.870 116 V CB 1.384 33.236 31.823 0.049 0.000 0.984 116 V HN 1.036 nan 8.190 nan 0.000 0.451 117 T N 0.666 115.235 114.554 0.025 0.000 2.948 117 T HA 0.364 4.714 4.350 -0.001 0.000 0.285 117 T C 0.938 175.648 174.700 0.016 0.000 1.019 117 T CA -0.288 61.825 62.100 0.022 0.000 1.013 117 T CB 1.727 70.606 68.868 0.018 0.000 1.117 117 T HN 0.470 nan 8.240 nan 0.000 0.533 118 T N 0.334 114.897 114.554 0.014 0.000 2.852 118 T HA 0.131 4.480 4.350 -0.001 0.000 0.256 118 T C 0.260 174.964 174.700 0.007 0.000 1.038 118 T CA 0.810 62.916 62.100 0.010 0.000 1.141 118 T CB -0.133 68.741 68.868 0.010 0.000 0.869 118 T HN 0.611 nan 8.240 nan 0.000 0.439 119 D N 0.000 120.405 120.400 0.008 0.000 6.856 119 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 119 D CA 0.000 54.004 54.000 0.006 0.000 0.868 119 D CB 0.000 40.803 40.800 0.005 0.000 0.688 119 D HN 0.000 nan 8.370 nan 0.000 0.683