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 1url_1_A DATA FIRST_RESID 1 DATA SEQUENCE TWGVSSPKNV QGLSGSCLLI PcIFSYPADV PVSNGITAIW YYDYSGKRQV DATA SEQUENCE VIHSGDPKLV DKRFRGRAEL MGNMDHKVcN LLLKDLKPED SGTYNFRFEI DATA SEQUENCE SDSNRWLDVK GTTVTVTT 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 0.000 174.576 174.700 -0.206 0.000 1.109 1 T CA 0.000 62.034 62.100 -0.109 0.000 1.349 1 T CB 0.000 68.878 68.868 0.017 0.000 0.612 2 W N 0.713 121.822 121.300 -0.318 0.000 2.218 2 W HA 0.656 5.326 4.660 0.017 0.000 0.326 2 W C 1.024 177.124 176.519 -0.697 0.000 1.276 2 W CA 1.401 58.358 57.345 -0.646 0.000 1.210 2 W CB 0.851 29.485 29.460 -1.375 0.000 1.143 2 W HN 1.213 nan 8.180 nan 0.000 0.563 3 G N -0.201 108.451 108.800 -0.247 0.000 2.328 3 G HA2 0.487 4.458 3.960 0.018 0.000 0.295 3 G HA3 0.487 4.458 3.960 0.018 0.000 0.295 3 G C -2.321 172.735 174.900 0.260 0.000 1.413 3 G CA -0.925 44.211 45.100 0.060 0.000 0.817 3 G HN 0.425 nan 8.290 nan 0.000 0.546 4 V N -0.031 120.080 119.914 0.328 0.000 2.777 4 V HA 0.684 4.815 4.120 0.018 0.000 0.306 4 V C -0.279 175.940 176.094 0.208 0.000 1.112 4 V CA -0.803 61.688 62.300 0.318 0.000 0.917 4 V CB 2.001 34.110 31.823 0.477 0.000 1.018 4 V HN 0.852 nan 8.190 nan 0.000 0.426 5 S N 3.143 118.920 115.700 0.129 0.000 2.456 5 S HA 0.855 5.336 4.470 0.018 0.000 0.316 5 S C -0.268 174.393 174.600 0.102 0.000 1.089 5 S CA -0.483 57.774 58.200 0.094 0.000 1.101 5 S CB 1.405 64.627 63.200 0.036 0.000 0.995 5 S HN 1.056 nan 8.310 nan 0.000 0.468 6 S N 2.964 118.738 115.700 0.123 0.000 2.565 6 S HA 0.682 5.163 4.470 0.018 0.000 0.269 6 S C -3.336 171.331 174.600 0.113 0.000 1.153 6 S CA -1.389 56.891 58.200 0.134 0.000 0.835 6 S CB 0.815 64.152 63.200 0.229 0.000 1.122 6 S HN 0.426 nan 8.310 nan 0.000 0.462 7 P HA 0.265 nan 4.420 nan 0.000 0.272 7 P C 0.018 177.376 177.300 0.096 0.000 1.223 7 P CA -0.401 62.743 63.100 0.073 0.000 0.784 7 P CB 0.906 32.634 31.700 0.047 0.000 0.923 8 K N 0.989 121.440 120.400 0.084 0.000 2.186 8 K HA 0.018 4.349 4.320 0.018 0.000 0.202 8 K C 0.210 176.865 176.600 0.092 0.000 1.052 8 K CA 0.720 57.063 56.287 0.093 0.000 0.965 8 K CB 0.215 32.761 32.500 0.076 0.000 0.746 8 K HN 0.446 nan 8.250 nan 0.000 0.457 9 N N -0.029 118.715 118.700 0.073 0.000 2.235 9 N HA 0.290 5.041 4.740 0.018 0.000 0.293 9 N C -1.677 173.863 175.510 0.049 0.000 1.083 9 N CA -0.528 52.562 53.050 0.067 0.000 0.801 9 N CB 2.614 41.135 38.487 0.057 0.000 1.559 9 N HN -0.229 nan 8.380 nan 0.000 0.472 10 V N 1.212 121.152 119.914 0.044 0.000 2.851 10 V HA 0.365 4.496 4.120 0.018 0.000 0.307 10 V C -0.947 175.158 176.094 0.019 0.000 1.129 10 V CA -0.674 61.636 62.300 0.017 0.000 0.932 10 V CB 2.611 34.426 31.823 -0.013 0.000 1.024 10 V HN 0.541 nan 8.190 nan 0.000 0.426 11 Q N 1.485 121.291 119.800 0.010 0.000 2.356 11 Q HA 0.763 5.114 4.340 0.018 0.000 0.270 11 Q C -0.224 175.777 176.000 0.001 0.000 1.058 11 Q CA -0.560 55.251 55.803 0.014 0.000 0.802 11 Q CB 2.852 31.602 28.738 0.020 0.000 1.303 11 Q HN 0.968 nan 8.270 nan 0.000 0.444 12 G N 1.427 110.229 108.800 0.004 0.000 2.642 12 G HA2 0.630 4.601 3.960 0.018 0.000 0.293 12 G HA3 0.630 4.601 3.960 0.018 0.000 0.293 12 G C -1.195 173.708 174.900 0.005 0.000 1.341 12 G CA -0.717 44.380 45.100 -0.004 0.000 0.916 12 G HN 0.430 nan 8.290 nan 0.000 0.474 13 L N 1.028 122.252 121.223 0.001 0.000 2.326 13 L HA 0.401 4.753 4.340 0.018 0.000 0.278 13 L C 1.168 178.042 176.870 0.007 0.000 1.092 13 L CA -0.593 54.250 54.840 0.005 0.000 0.810 13 L CB 1.604 43.664 42.059 0.002 0.000 1.153 13 L HN 0.512 nan 8.230 nan 0.000 0.439 14 S N 1.372 117.080 115.700 0.012 0.000 2.558 14 S HA 0.302 4.783 4.470 0.018 0.000 0.288 14 S C 1.115 175.720 174.600 0.007 0.000 1.318 14 S CA 0.751 58.959 58.200 0.013 0.000 1.056 14 S CB 0.447 63.657 63.200 0.016 0.000 0.853 14 S HN 0.983 nan 8.310 nan 0.000 0.505 15 G N 2.747 111.551 108.800 0.006 0.000 2.363 15 G HA2 -0.305 3.666 3.960 0.018 0.000 0.238 15 G HA3 -0.305 3.666 3.960 0.018 0.000 0.238 15 G C 0.773 175.672 174.900 -0.002 0.000 1.062 15 G CA 0.743 45.845 45.100 0.003 0.000 0.629 15 G HN 1.031 nan 8.290 nan 0.000 0.514 16 S N -0.382 115.316 115.700 -0.004 0.000 2.305 16 S HA 0.625 5.106 4.470 0.018 0.000 0.239 16 S C 0.983 175.574 174.600 -0.016 0.000 1.259 16 S CA 1.080 59.274 58.200 -0.010 0.000 0.998 16 S CB 0.315 63.509 63.200 -0.011 0.000 0.967 16 S HN 1.896 nan 8.310 nan 0.000 0.469 17 C N 0.040 119.325 119.300 -0.025 0.000 3.171 17 C HA 0.921 5.392 4.460 0.018 0.000 0.308 17 C C -1.144 173.813 174.990 -0.055 0.000 1.334 17 C CA -1.082 57.913 59.018 -0.039 0.000 1.473 17 C CB 0.369 28.086 27.740 -0.039 0.000 1.866 17 C HN 0.773 nan 8.230 nan 0.000 0.465 18 L N 1.769 122.942 121.223 -0.085 0.000 2.431 18 L HA 0.805 5.156 4.340 0.018 0.000 0.266 18 L C -1.422 175.360 176.870 -0.147 0.000 0.978 18 L CA -0.652 54.122 54.840 -0.110 0.000 0.822 18 L CB 1.870 43.851 42.059 -0.131 0.000 1.310 18 L HN 0.951 nan 8.230 nan 0.000 0.409 19 L N 6.269 127.413 121.223 -0.132 0.000 2.349 19 L HA 0.560 4.911 4.340 0.018 0.000 0.278 19 L C -1.167 175.611 176.870 -0.152 0.000 0.996 19 L CA -0.331 54.421 54.840 -0.146 0.000 0.825 19 L CB 1.628 43.629 42.059 -0.097 0.000 1.243 19 L HN 0.623 nan 8.230 nan 0.000 0.412 20 I N 7.850 128.292 120.570 -0.215 0.000 2.307 20 I HA 0.272 4.453 4.170 0.018 0.000 0.287 20 I C -1.916 174.147 176.117 -0.091 0.000 1.054 20 I CA -1.745 59.447 61.300 -0.179 0.000 1.218 20 I CB 1.421 39.232 38.000 -0.315 0.000 1.398 20 I HN 0.391 nan 8.210 nan 0.000 0.475 21 P HA -0.016 nan 4.420 nan 0.000 0.266 21 P C -0.660 176.668 177.300 0.046 0.000 1.195 21 P CA -0.102 62.994 63.100 -0.007 0.000 0.768 21 P CB 1.221 32.916 31.700 -0.009 0.000 0.838 22 c N 5.283 123.908 118.600 0.042 0.000 2.931 22 c HA 0.717 5.298 4.570 0.018 0.000 0.370 22 c C -1.108 172.967 174.090 -0.025 0.000 1.071 22 c CA -0.503 55.867 56.329 0.068 0.000 1.266 22 c CB -0.162 42.466 42.510 0.196 0.000 1.691 22 c HN 0.608 nan 8.230 nan 0.000 0.511 23 I N 3.170 123.718 120.570 -0.037 0.000 2.722 23 I HA 0.885 5.066 4.170 0.018 0.000 0.295 23 I C -0.807 175.255 176.117 -0.093 0.000 1.161 23 I CA -0.637 60.570 61.300 -0.156 0.000 1.032 23 I CB 1.907 39.799 38.000 -0.180 0.000 1.244 23 I HN 0.638 nan 8.210 nan 0.000 0.421 24 F N 2.305 122.142 119.950 -0.188 0.000 2.593 24 F HA 0.937 5.473 4.527 0.015 0.000 0.320 24 F C -0.425 175.189 175.800 -0.311 0.000 1.060 24 F CA -0.884 56.974 58.000 -0.235 0.000 0.940 24 F CB 1.677 40.379 39.000 -0.497 0.000 1.268 24 F HN 0.669 nan 8.300 nan 0.000 0.475 25 S N 0.847 116.507 115.700 -0.066 0.000 2.564 25 S HA 0.863 5.344 4.470 0.018 0.000 0.274 25 S C -1.738 172.721 174.600 -0.236 0.000 1.124 25 S CA -0.707 57.309 58.200 -0.307 0.000 0.869 25 S CB 1.921 64.933 63.200 -0.314 0.000 1.105 25 S HN 1.268 nan 8.310 nan 0.000 0.472 26 Y N -2.643 117.442 120.300 -0.358 0.000 2.571 26 Y HA 0.791 5.351 4.550 0.017 0.000 0.341 26 Y C -3.414 172.078 175.900 -0.680 0.000 1.076 26 Y CA -2.778 54.800 58.100 -0.870 0.000 1.029 26 Y CB -0.342 37.605 38.460 -0.855 0.000 1.308 26 Y HN 0.469 nan 8.280 nan 0.000 0.461 27 P HA 0.069 nan 4.420 nan 0.000 0.261 27 P C 0.498 177.742 177.300 -0.094 0.000 1.173 27 P CA 0.993 63.928 63.100 -0.274 0.000 0.760 27 P CB 0.879 32.480 31.700 -0.165 0.000 0.783 28 A N 3.438 126.203 122.820 -0.092 0.000 2.186 28 A HA -0.201 4.130 4.320 0.018 0.000 0.219 28 A C 1.602 179.195 177.584 0.016 0.000 1.159 28 A CA 1.530 53.545 52.037 -0.037 0.000 0.680 28 A CB -0.789 18.178 19.000 -0.056 0.000 0.787 28 A HN 0.483 nan 8.150 nan 0.000 0.467 29 D N -0.446 119.965 120.400 0.019 0.000 2.221 29 D HA -0.056 4.595 4.640 0.018 0.000 0.204 29 D C 1.113 177.446 176.300 0.054 0.000 0.982 29 D CA 0.932 54.956 54.000 0.039 0.000 0.857 29 D CB -0.981 39.852 40.800 0.055 0.000 0.934 29 D HN 0.287 nan 8.370 nan 0.000 0.475 30 V N 1.978 121.934 119.914 0.071 0.000 3.167 30 V HA -0.165 3.966 4.120 0.018 0.000 0.249 30 V C -2.206 173.911 176.094 0.038 0.000 1.844 30 V CA -0.252 62.090 62.300 0.070 0.000 1.697 30 V CB 0.223 32.164 31.823 0.197 0.000 0.855 30 V HN 0.103 nan 8.190 nan 0.000 0.453 31 P HA 0.561 nan 4.420 nan 0.000 0.287 31 P C -1.263 176.031 177.300 -0.011 0.000 1.279 31 P CA -0.540 62.566 63.100 0.011 0.000 0.867 31 P CB 2.017 33.730 31.700 0.021 0.000 1.127 32 V N 0.996 120.913 119.914 0.006 0.000 2.564 32 V HA 0.430 4.561 4.120 0.018 0.000 0.259 32 V C 0.882 176.983 176.094 0.013 0.000 0.936 32 V CA 0.686 62.990 62.300 0.007 0.000 0.867 32 V CB 0.081 31.918 31.823 0.024 0.000 1.076 32 V HN 0.901 nan 8.190 nan 0.000 0.476 33 S N 1.154 116.859 115.700 0.010 0.000 2.658 33 S HA 0.154 4.635 4.470 0.018 0.000 0.277 33 S C 1.527 176.137 174.600 0.016 0.000 1.078 33 S CA 0.827 59.036 58.200 0.015 0.000 1.124 33 S CB -0.009 nan 63.200 nan 0.000 1.016 33 S HN 0.647 nan 8.310 nan 0.000 0.543 34 N N 1.221 119.928 118.700 0.012 0.000 2.512 34 N HA 0.351 5.102 4.740 0.018 0.000 0.183 34 N C 1.962 177.486 175.510 0.023 0.000 1.073 34 N CA 1.036 54.095 53.050 0.015 0.000 0.911 34 N CB -0.789 nan 38.487 nan 0.000 0.964 34 N HN 1.736 nan 8.380 nan 0.000 0.447 35 G N -0.674 108.140 108.800 0.024 0.000 2.155 35 G HA2 -0.099 3.872 3.960 0.018 0.000 0.257 35 G HA3 -0.099 3.872 3.960 0.018 0.000 0.257 35 G C 0.489 175.415 174.900 0.045 0.000 0.983 35 G CA 0.342 45.464 45.100 0.036 0.000 0.676 35 G HN 1.774 nan 8.290 nan 0.000 0.528 36 I N 0.013 120.602 120.570 0.031 0.000 7.683 36 I HA -0.165 4.016 4.170 0.018 0.000 0.126 36 I C 0.280 176.421 176.117 0.040 0.000 1.653 36 I CA 1.169 62.490 61.300 0.035 0.000 2.302 36 I CB -0.826 37.211 38.000 0.061 0.000 3.342 36 I HN 0.433 nan 8.210 nan 0.000 0.243 37 T N 8.915 123.475 114.554 0.010 0.000 2.738 37 T HA 0.778 5.139 4.350 0.018 0.000 0.298 37 T C 0.324 174.968 174.700 -0.093 0.000 0.962 37 T CA 0.190 62.273 62.100 -0.028 0.000 0.972 37 T CB 0.867 69.705 68.868 -0.049 0.000 0.928 37 T HN 0.940 nan 8.240 nan 0.000 0.474 38 A N 4.396 127.196 122.820 -0.034 0.000 2.310 38 A HA 0.841 5.172 4.320 0.018 0.000 0.299 38 A C -0.283 177.208 177.584 -0.154 0.000 1.147 38 A CA -0.667 51.375 52.037 0.007 0.000 0.818 38 A CB 0.224 19.459 19.000 0.392 0.000 1.096 38 A HN 0.878 nan 8.150 nan 0.000 0.495 39 I N 0.679 121.022 120.570 -0.378 0.000 2.610 39 I HA 0.262 4.443 4.170 0.018 0.000 0.289 39 I C -1.449 174.448 176.117 -0.368 0.000 1.163 39 I CA -0.135 60.931 61.300 -0.390 0.000 1.044 39 I CB 1.864 39.491 38.000 -0.621 0.000 1.251 39 I HN 0.785 nan 8.210 nan 0.000 0.424 40 W N 4.637 125.877 121.300 -0.099 0.000 2.496 40 W HA 0.587 5.256 4.660 0.015 0.000 0.327 40 W C -0.737 175.703 176.519 -0.132 0.000 1.086 40 W CA -0.126 57.258 57.345 0.064 0.000 1.222 40 W CB 1.340 30.907 29.460 0.178 0.000 1.304 40 W HN 0.266 nan 8.180 nan 0.000 0.547 41 Y N 1.524 122.088 120.300 0.439 0.000 2.562 41 Y HA 0.406 4.971 4.550 0.025 0.000 0.343 41 Y C -0.948 175.117 175.900 0.274 0.000 1.025 41 Y CA -1.432 56.865 58.100 0.328 0.000 1.082 41 Y CB 1.694 40.355 38.460 0.334 0.000 1.264 41 Y HN 0.291 nan 8.280 nan 0.000 0.478 42 Y N 1.907 122.339 120.300 0.221 0.000 2.361 42 Y HA 0.406 4.968 4.550 0.021 0.000 0.337 42 Y C -0.294 175.646 175.900 0.067 0.000 0.965 42 Y CA -1.501 56.541 58.100 -0.096 0.000 1.091 42 Y CB 1.311 39.670 38.460 -0.168 0.000 1.182 42 Y HN 0.753 nan 8.280 nan 0.000 0.450 43 D N 4.167 124.212 120.400 -0.592 0.000 2.716 43 D HA -0.320 4.331 4.640 0.018 0.000 0.239 43 D C 0.269 176.506 176.300 -0.105 0.000 1.125 43 D CA 1.252 55.010 54.000 -0.402 0.000 0.681 43 D CB -1.479 39.036 40.800 -0.474 0.000 1.070 43 D HN 0.778 nan 8.370 nan 0.000 0.432 44 Y N 0.430 120.646 120.300 -0.140 0.000 2.173 44 Y HA -0.314 4.246 4.550 0.017 0.000 0.282 44 Y C 2.301 178.107 175.900 -0.157 0.000 1.192 44 Y CA 2.482 60.487 58.100 -0.160 0.000 1.176 44 Y CB -0.314 38.032 38.460 -0.190 0.000 0.969 44 Y HN 0.288 nan 8.280 nan 0.000 0.519 45 S N -0.558 115.112 115.700 -0.050 0.000 2.395 45 S HA 0.023 4.504 4.470 0.018 0.000 0.225 45 S C 1.818 176.341 174.600 -0.128 0.000 1.027 45 S CA 0.661 58.805 58.200 -0.094 0.000 0.965 45 S CB -0.745 62.436 63.200 -0.032 0.000 0.812 45 S HN 0.637 nan 8.310 nan 0.000 0.482 46 G N 1.775 110.509 108.800 -0.110 0.000 3.142 46 G HA2 0.076 4.048 3.960 0.018 0.000 0.178 46 G HA3 0.076 4.048 3.960 0.018 0.000 0.178 46 G C 0.809 175.656 174.900 -0.088 0.000 1.941 46 G CA -0.207 44.840 45.100 -0.088 0.000 0.902 46 G HN 0.308 nan 8.290 nan 0.000 0.517 47 K N 0.169 120.542 120.400 -0.045 0.000 2.439 47 K HA 0.053 4.384 4.320 0.018 0.000 0.197 47 K C 0.874 177.479 176.600 0.008 0.000 1.041 47 K CA 0.062 56.346 56.287 -0.004 0.000 0.970 47 K CB 0.086 32.619 32.500 0.054 0.000 0.773 47 K HN 0.350 nan 8.250 nan 0.000 0.479 48 R N 2.281 122.766 120.500 -0.024 0.000 2.672 48 R HA -0.232 4.119 4.340 0.018 0.000 0.268 48 R C -1.371 175.052 176.300 0.206 0.000 0.935 48 R CA 0.383 56.482 56.100 -0.002 0.000 0.776 48 R CB -1.077 29.037 30.300 -0.310 0.000 1.954 48 R HN 0.305 nan 8.270 nan 0.000 0.523 49 Q N 1.447 121.468 119.800 0.369 0.000 2.235 49 Q HA 0.452 4.803 4.340 0.018 0.000 0.256 49 Q C -0.338 175.958 176.000 0.494 0.000 0.951 49 Q CA -0.947 55.114 55.803 0.431 0.000 0.890 49 Q CB 2.461 31.494 28.738 0.492 0.000 1.279 49 Q HN 0.260 nan 8.270 nan 0.000 0.444 50 V N 2.809 122.946 119.914 0.371 0.000 2.488 50 V HA 0.019 4.150 4.120 0.018 0.000 0.277 50 V C 0.689 176.951 176.094 0.280 0.000 1.046 50 V CA 0.095 62.524 62.300 0.214 0.000 0.986 50 V CB 1.233 33.152 31.823 0.160 0.000 0.989 50 V HN 0.752 nan 8.190 nan 0.000 0.475 51 V N 5.792 125.784 119.914 0.130 0.000 2.685 51 V HA 0.243 4.374 4.120 0.018 0.000 0.244 51 V C 0.440 176.605 176.094 0.119 0.000 1.054 51 V CA 1.247 63.540 62.300 -0.012 0.000 1.076 51 V CB -0.013 31.692 31.823 -0.197 0.000 0.725 51 V HN 0.847 nan 8.190 nan 0.000 0.467 52 I N -3.605 117.063 120.570 0.163 0.000 3.093 52 I HA 0.630 4.811 4.170 0.018 0.000 0.308 52 I C -1.186 175.042 176.117 0.185 0.000 1.303 52 I CA -0.748 60.664 61.300 0.187 0.000 0.975 52 I CB 2.588 40.720 38.000 0.220 0.000 1.286 52 I HN -0.080 nan 8.210 nan 0.000 0.459 53 H N 2.533 121.653 119.070 0.083 0.000 3.289 53 H HA 0.253 4.817 4.556 0.014 0.000 0.330 53 H C 0.003 175.369 175.328 0.063 0.000 1.187 53 H CA 0.175 56.251 56.048 0.046 0.000 1.601 53 H CB 2.029 31.803 29.762 0.019 0.000 1.997 53 H HN 0.875 nan 8.280 nan 0.000 0.489 54 S N 1.631 117.420 115.700 0.148 0.000 2.419 54 S HA -0.104 4.377 4.470 0.018 0.000 0.233 54 S C 2.005 176.739 174.600 0.224 0.000 1.016 54 S CA 1.043 59.340 58.200 0.162 0.000 0.974 54 S CB -0.074 63.191 63.200 0.109 0.000 0.786 54 S HN 0.624 nan 8.310 nan 0.000 0.492 55 G N 2.728 111.784 108.800 0.427 0.000 2.575 55 G HA2 0.042 4.013 3.960 0.018 0.000 0.215 55 G HA3 0.042 4.013 3.960 0.018 0.000 0.215 55 G C 0.162 175.167 174.900 0.176 0.000 1.262 55 G CA 1.007 46.318 45.100 0.352 0.000 0.807 55 G HN 0.756 nan 8.290 nan 0.000 0.567 56 D N -0.997 119.423 120.400 0.033 0.000 2.890 56 D HA 0.236 4.887 4.640 0.018 0.000 0.233 56 D C -2.386 173.858 176.300 -0.094 0.000 1.306 56 D CA -1.849 52.117 54.000 -0.056 0.000 0.929 56 D CB 1.924 42.664 40.800 -0.101 0.000 1.512 56 D HN 0.156 nan 8.370 nan 0.000 0.568 57 P HA -0.148 nan 4.420 nan 0.000 0.230 57 P C 1.020 178.329 177.300 0.014 0.000 1.158 57 P CA 0.706 63.833 63.100 0.046 0.000 0.769 57 P CB 0.222 31.962 31.700 0.067 0.000 0.807 58 K N 0.268 120.654 120.400 -0.023 0.000 2.442 58 K HA -0.035 4.296 4.320 0.018 0.000 0.198 58 K C 1.675 178.262 176.600 -0.023 0.000 1.044 58 K CA 0.848 57.124 56.287 -0.017 0.000 0.948 58 K CB -0.744 31.741 32.500 -0.025 0.000 0.762 58 K HN 0.188 nan 8.250 nan 0.000 0.472 59 L N 1.482 122.669 121.223 -0.060 0.000 2.567 59 L HA 0.133 4.484 4.340 0.018 0.000 0.225 59 L C 0.230 177.135 176.870 0.057 0.000 1.119 59 L CA -0.450 54.365 54.840 -0.040 0.000 0.871 59 L CB 0.372 42.325 42.059 -0.177 0.000 1.036 59 L HN -0.033 nan 8.230 nan 0.000 0.459 60 V N 0.815 120.778 119.914 0.081 0.000 2.637 60 V HA -0.027 4.104 4.120 0.018 0.000 0.296 60 V C 0.447 176.623 176.094 0.137 0.000 1.046 60 V CA -0.289 62.097 62.300 0.145 0.000 1.066 60 V CB 1.115 33.027 31.823 0.149 0.000 0.968 60 V HN 0.129 nan 8.190 nan 0.000 0.483 61 D N 4.150 124.666 120.400 0.193 0.000 2.389 61 D HA 0.032 4.683 4.640 0.018 0.000 0.247 61 D C 1.069 177.401 176.300 0.053 0.000 1.128 61 D CA -0.395 53.679 54.000 0.124 0.000 0.884 61 D CB 1.033 41.924 40.800 0.152 0.000 1.194 61 D HN 0.353 nan 8.370 nan 0.000 0.441 62 K N 3.097 123.496 120.400 -0.002 0.000 2.286 62 K HA -0.206 4.125 4.320 0.018 0.000 0.203 62 K C 1.826 178.363 176.600 -0.105 0.000 1.045 62 K CA 0.664 56.931 56.287 -0.033 0.000 0.935 62 K CB -0.170 32.310 32.500 -0.034 0.000 0.737 62 K HN 0.526 nan 8.250 nan 0.000 0.460 63 R N -0.407 119.952 120.500 -0.236 0.000 2.096 63 R HA -0.107 4.244 4.340 0.018 0.000 0.235 63 R C 1.338 177.319 176.300 -0.532 0.000 1.127 63 R CA 1.391 57.204 56.100 -0.479 0.000 0.968 63 R CB -0.026 29.788 30.300 -0.810 0.000 0.861 63 R HN 0.063 nan 8.270 nan 0.000 0.440 64 F N 0.038 119.985 119.950 -0.005 0.000 2.695 64 F HA 0.304 4.838 4.527 0.012 0.000 0.303 64 F C 0.570 176.379 175.800 0.015 0.000 1.091 64 F CA -0.561 57.441 58.000 0.004 0.000 1.300 64 F CB -0.120 38.899 39.000 0.033 0.000 1.071 64 F HN -0.208 nan 8.300 nan 0.000 0.578 65 R N 1.128 121.704 120.500 0.126 0.000 2.494 65 R HA 0.225 4.576 4.340 0.018 0.000 0.291 65 R C 1.421 177.765 176.300 0.073 0.000 0.953 65 R CA 0.589 56.743 56.100 0.091 0.000 1.098 65 R CB -0.556 29.772 30.300 0.046 0.000 0.911 65 R HN 0.493 nan 8.270 nan 0.000 0.407 66 G N 3.851 112.693 108.800 0.071 0.000 2.200 66 G HA2 -0.383 3.588 3.960 0.018 0.000 0.268 66 G HA3 -0.383 3.588 3.960 0.018 0.000 0.268 66 G C 0.654 175.584 174.900 0.050 0.000 0.986 66 G CA 1.032 46.162 45.100 0.050 0.000 0.677 66 G HN 0.687 nan 8.290 nan 0.000 0.532 67 R N -0.434 120.113 120.500 0.078 0.000 2.437 67 R HA 0.591 4.942 4.340 0.018 0.000 0.257 67 R C 0.820 177.162 176.300 0.070 0.000 0.927 67 R CA 0.664 56.809 56.100 0.076 0.000 1.078 67 R CB 0.868 31.230 30.300 0.103 0.000 1.161 67 R HN 0.614 nan 8.270 nan 0.000 0.529 68 A N 1.276 124.137 122.820 0.067 0.000 2.498 68 A HA 0.637 4.968 4.320 0.018 0.000 0.298 68 A C -1.416 176.170 177.584 0.003 0.000 1.075 68 A CA -0.531 51.508 52.037 0.004 0.000 0.714 68 A CB 2.076 21.071 19.000 -0.008 0.000 1.299 68 A HN 0.104 nan 8.150 nan 0.000 0.407 69 E N 0.440 120.617 120.200 -0.039 0.000 2.363 69 E HA 0.444 4.805 4.350 0.018 0.000 0.281 69 E C -2.109 174.479 176.600 -0.020 0.000 0.953 69 E CA -0.709 55.686 56.400 -0.008 0.000 0.778 69 E CB 1.752 31.448 29.700 -0.008 0.000 1.220 69 E HN 0.645 nan 8.360 nan 0.000 0.431 70 L N 4.624 125.870 121.223 0.039 0.000 2.261 70 L HA 0.358 4.709 4.340 0.018 0.000 0.289 70 L C -0.697 176.197 176.870 0.041 0.000 1.059 70 L CA 0.044 54.928 54.840 0.073 0.000 0.816 70 L CB 0.804 42.957 42.059 0.157 0.000 1.191 70 L HN 0.636 nan 8.230 nan 0.000 0.431 71 M N 5.593 125.200 119.600 0.011 0.000 3.428 71 M HA 0.429 4.920 4.480 0.018 0.000 0.229 71 M C 0.294 176.600 176.300 0.011 0.000 1.299 71 M CA -0.083 55.217 55.300 -0.001 0.000 1.405 71 M CB -0.296 32.287 32.600 -0.028 0.000 1.119 71 M HN 0.720 nan 8.290 nan 0.000 0.613 72 G N 0.799 109.617 108.800 0.031 0.000 2.798 72 G HA2 0.551 4.522 3.960 0.018 0.000 0.286 72 G HA3 0.551 4.522 3.960 0.018 0.000 0.286 72 G C -1.323 173.583 174.900 0.009 0.000 1.389 72 G CA -0.711 44.407 45.100 0.029 0.000 0.894 72 G HN 0.514 nan 8.290 nan 0.000 0.488 73 N N -0.037 118.656 118.700 -0.011 0.000 2.558 73 N HA 0.148 4.899 4.740 0.018 0.000 0.285 73 N C 1.664 177.165 175.510 -0.015 0.000 1.112 73 N CA -0.527 52.476 53.050 -0.079 0.000 0.857 73 N CB 1.130 39.446 38.487 -0.285 0.000 1.376 73 N HN 0.598 nan 8.380 nan 0.000 0.526 74 M N 0.932 120.576 119.600 0.074 0.000 2.195 74 M HA -0.124 4.367 4.480 0.018 0.000 0.260 74 M C 0.110 176.483 176.300 0.122 0.000 1.066 74 M CA 1.564 56.978 55.300 0.190 0.000 1.089 74 M CB -0.198 32.516 32.600 0.190 0.000 1.377 74 M HN 0.337 nan 8.290 nan 0.000 0.411 75 D N -0.223 120.193 120.400 0.027 0.000 2.371 75 D HA -0.056 4.595 4.640 0.018 0.000 0.221 75 D C 1.041 177.447 176.300 0.176 0.000 0.986 75 D CA 1.024 55.055 54.000 0.052 0.000 0.899 75 D CB -0.119 40.672 40.800 -0.014 0.000 0.902 75 D HN 0.750 nan 8.370 nan 0.000 0.530 76 H N -0.285 118.736 119.070 -0.081 0.000 3.170 76 H HA 0.165 4.735 4.556 0.022 0.000 0.264 76 H C -0.023 175.134 175.328 -0.285 0.000 1.113 76 H CA -0.230 55.729 56.048 -0.148 0.000 1.194 76 H CB 1.049 30.743 29.762 -0.113 0.000 1.553 76 H HN -0.144 nan 8.280 nan 0.000 0.538 77 K N 0.941 121.193 120.400 -0.247 0.000 3.161 77 K HA -0.110 4.221 4.320 0.018 0.000 0.270 77 K C -1.073 175.072 176.600 -0.758 0.000 1.115 77 K CA 0.094 55.841 56.287 -0.900 0.000 0.789 77 K CB -1.493 30.356 32.500 -1.086 0.000 1.256 77 K HN 0.013 nan 8.250 nan 0.000 0.492 78 V N 0.730 120.492 119.914 -0.253 0.000 2.427 78 V HA 0.186 4.317 4.120 0.018 0.000 0.286 78 V C 1.156 177.254 176.094 0.007 0.000 1.034 78 V CA -0.311 61.920 62.300 -0.115 0.000 0.893 78 V CB 1.341 33.141 31.823 -0.038 0.000 0.982 78 V HN 0.552 nan 8.190 nan 0.000 0.452 79 c N 1.333 119.913 118.600 -0.033 0.000 3.098 79 c HA 0.391 4.972 4.570 0.018 0.000 0.265 79 c C 0.518 174.655 174.090 0.080 0.000 1.572 79 c CA -1.351 54.927 56.329 -0.085 0.000 1.788 79 c CB -1.805 40.260 42.510 -0.741 0.000 2.982 79 c HN 0.758 nan 8.230 nan 0.000 0.532 80 N N 2.269 120.994 118.700 0.042 0.000 2.292 80 N HA 0.204 4.955 4.740 0.018 0.000 0.258 80 N C -0.683 174.792 175.510 -0.058 0.000 1.261 80 N CA 0.459 53.511 53.050 0.003 0.000 0.845 80 N CB 0.349 38.817 38.487 -0.031 0.000 1.064 80 N HN 0.551 nan 8.380 nan 0.000 0.471 81 L N 3.330 124.386 121.223 -0.278 0.000 2.287 81 L HA 0.485 4.836 4.340 0.018 0.000 0.287 81 L C -1.126 175.510 176.870 -0.390 0.000 1.022 81 L CA -0.832 53.686 54.840 -0.537 0.000 0.814 81 L CB 1.047 42.295 42.059 -1.352 0.000 1.217 81 L HN 0.399 nan 8.230 nan 0.000 0.420 82 L N 6.242 127.307 121.223 -0.264 0.000 2.282 82 L HA 0.561 4.912 4.340 0.018 0.000 0.288 82 L C -1.258 175.494 176.870 -0.196 0.000 1.033 82 L CA -0.127 54.596 54.840 -0.195 0.000 0.807 82 L CB 1.186 43.177 42.059 -0.112 0.000 1.209 82 L HN 0.580 nan 8.230 nan 0.000 0.423 83 L N 5.800 126.907 121.223 -0.193 0.000 2.280 83 L HA 0.498 4.849 4.340 0.018 0.000 0.287 83 L C -0.142 176.681 176.870 -0.078 0.000 1.023 83 L CA -0.615 54.135 54.840 -0.149 0.000 0.819 83 L CB 1.056 42.996 42.059 -0.198 0.000 1.212 83 L HN 0.579 nan 8.230 nan 0.000 0.420 84 K N 1.699 122.077 120.400 -0.037 0.000 2.110 84 K HA 0.268 4.599 4.320 0.018 0.000 0.263 84 K C -0.399 176.200 176.600 -0.002 0.000 0.975 84 K CA -0.871 55.405 56.287 -0.018 0.000 0.895 84 K CB 0.986 33.482 32.500 -0.006 0.000 1.060 84 K HN 0.504 nan 8.250 nan 0.000 0.448 85 D N 1.955 122.353 120.400 -0.004 0.000 3.038 85 D HA -0.194 4.457 4.640 0.018 0.000 0.229 85 D C -0.784 175.522 176.300 0.010 0.000 1.182 85 D CA 0.276 54.277 54.000 0.003 0.000 0.852 85 D CB -0.626 40.178 40.800 0.006 0.000 0.932 85 D HN 0.418 nan 8.370 nan 0.000 0.406 86 L N 1.273 122.499 121.223 0.005 0.000 2.483 86 L HA 0.231 4.582 4.340 0.018 0.000 0.275 86 L C 1.207 178.089 176.870 0.021 0.000 1.220 86 L CA 0.591 55.440 54.840 0.015 0.000 0.833 86 L CB 0.475 42.538 42.059 0.006 0.000 1.102 86 L HN 0.272 nan 8.230 nan 0.000 0.490 87 K N 1.914 122.334 120.400 0.033 0.000 2.536 87 K HA 0.301 4.633 4.320 0.018 0.000 0.269 87 K C -2.107 174.520 176.600 0.045 0.000 0.965 87 K CA -1.498 54.807 56.287 0.029 0.000 0.860 87 K CB 1.947 34.458 32.500 0.019 0.000 1.423 87 K HN 0.061 nan 8.250 nan 0.000 0.438 88 P HA -0.162 nan 4.420 nan 0.000 0.216 88 P C 0.151 177.497 177.300 0.076 0.000 1.150 88 P CA 1.314 64.448 63.100 0.056 0.000 0.837 88 P CB 0.290 32.016 31.700 0.043 0.000 0.786 89 E N -0.545 119.690 120.200 0.059 0.000 2.331 89 E HA -0.164 4.197 4.350 0.018 0.000 0.199 89 E C 1.333 177.992 176.600 0.098 0.000 1.008 89 E CA 0.940 57.378 56.400 0.064 0.000 0.843 89 E CB -0.907 28.799 29.700 0.010 0.000 0.761 89 E HN 0.366 nan 8.360 nan 0.000 0.507 90 D N 0.230 120.698 120.400 0.114 0.000 2.371 90 D HA -0.000 4.651 4.640 0.018 0.000 0.221 90 D C 0.131 176.630 176.300 0.330 0.000 0.986 90 D CA 0.363 54.477 54.000 0.191 0.000 0.899 90 D CB 0.003 40.908 40.800 0.175 0.000 0.902 90 D HN 0.004 nan 8.370 nan 0.000 0.530 91 S N -0.079 115.782 115.700 0.268 0.000 2.568 91 S HA 0.456 4.937 4.470 0.018 0.000 0.282 91 S C 0.872 175.706 174.600 0.390 0.000 1.338 91 S CA 0.308 58.679 58.200 0.284 0.000 1.045 91 S CB 1.419 64.727 63.200 0.179 0.000 0.873 91 S HN 0.483 nan 8.310 nan 0.000 0.516 92 G N 1.316 110.315 108.800 0.332 0.000 2.302 92 G HA2 0.207 4.178 3.960 0.018 0.000 0.276 92 G HA3 0.207 4.178 3.960 0.018 0.000 0.276 92 G C -1.167 173.846 174.900 0.188 0.000 1.316 92 G CA -0.846 44.374 45.100 0.199 0.000 0.988 92 G HN 0.710 nan 8.290 nan 0.000 0.479 93 T N 0.397 114.931 114.554 -0.032 0.000 2.855 93 T HA 0.684 5.045 4.350 0.018 0.000 0.281 93 T C -1.384 173.322 174.700 0.009 0.000 1.007 93 T CA -0.007 62.143 62.100 0.084 0.000 1.009 93 T CB 1.300 70.192 68.868 0.040 0.000 0.983 93 T HN 0.440 nan 8.240 nan 0.000 0.455 94 Y N 1.796 122.242 120.300 0.244 0.000 2.376 94 Y HA 0.519 5.079 4.550 0.017 0.000 0.340 94 Y C 0.143 176.352 175.900 0.514 0.000 0.965 94 Y CA -1.126 57.216 58.100 0.403 0.000 1.078 94 Y CB 1.584 40.254 38.460 0.350 0.000 1.193 94 Y HN 0.589 nan 8.280 nan 0.000 0.452 95 N N 2.049 121.107 118.700 0.596 0.000 2.258 95 N HA 0.409 5.160 4.740 0.018 0.000 0.299 95 N C -1.656 173.903 175.510 0.082 0.000 1.047 95 N CA -0.670 52.560 53.050 0.299 0.000 0.814 95 N CB 1.747 40.261 38.487 0.046 0.000 1.413 95 N HN 0.399 nan 8.380 nan 0.000 0.478 96 F N 1.664 121.306 119.950 -0.514 0.000 2.377 96 F HA 0.673 5.208 4.527 0.015 0.000 0.328 96 F C 0.081 175.707 175.800 -0.290 0.000 1.094 96 F CA -0.582 56.895 58.000 -0.871 0.000 1.093 96 F CB 0.965 39.241 39.000 -1.206 0.000 1.214 96 F HN 0.436 nan 8.300 nan 0.000 0.518 97 R N 4.831 124.473 120.500 -1.430 0.000 2.651 97 R HA 0.629 4.980 4.340 0.018 0.000 0.278 97 R C -2.276 173.314 176.300 -1.184 0.000 1.010 97 R CA -0.624 54.915 56.100 -0.934 0.000 0.896 97 R CB 1.119 31.208 30.300 -0.352 0.000 1.211 97 R HN 0.589 nan 8.270 nan 0.000 0.456 98 F N -0.294 119.204 119.950 -0.754 0.000 2.591 98 F HA 0.646 5.183 4.527 0.017 0.000 0.309 98 F C -1.387 174.273 175.800 -0.232 0.000 1.098 98 F CA -0.868 56.810 58.000 -0.536 0.000 0.937 98 F CB 2.140 40.785 39.000 -0.591 0.000 1.250 98 F HN 0.521 nan 8.300 nan 0.000 0.447 99 E N 4.098 124.253 120.200 -0.075 0.000 2.216 99 E HA 0.444 4.805 4.350 0.018 0.000 0.260 99 E C -0.044 176.561 176.600 0.008 0.000 0.880 99 E CA -0.500 55.860 56.400 -0.067 0.000 0.765 99 E CB 2.684 32.335 29.700 -0.082 0.000 1.174 99 E HN 0.763 nan 8.360 nan 0.000 0.417 100 I N 0.487 121.075 120.570 0.031 0.000 2.731 100 I HA 0.034 4.215 4.170 0.018 0.000 0.260 100 I C 1.034 177.154 176.117 0.004 0.000 1.138 100 I CA 0.488 61.783 61.300 -0.009 0.000 1.461 100 I CB 0.564 38.512 38.000 -0.087 0.000 1.128 100 I HN 0.314 nan 8.210 nan 0.000 0.438 101 S N -0.784 114.930 115.700 0.022 0.000 2.671 101 S HA 0.222 4.703 4.470 0.018 0.000 0.277 101 S C 0.071 174.674 174.600 0.005 0.000 1.165 101 S CA -0.690 57.521 58.200 0.019 0.000 0.822 101 S CB 1.356 64.577 63.200 0.034 0.000 1.150 101 S HN 0.065 nan 8.310 nan 0.000 0.479 102 D N 1.673 122.074 120.400 0.002 0.000 2.092 102 D HA -0.082 4.569 4.640 0.018 0.000 0.193 102 D C 1.342 177.627 176.300 -0.024 0.000 0.994 102 D CA 1.960 55.955 54.000 -0.010 0.000 0.828 102 D CB -0.361 40.437 40.800 -0.004 0.000 0.963 102 D HN 0.567 nan 8.370 nan 0.000 0.450 103 S N -0.323 115.369 115.700 -0.014 0.000 2.602 103 S HA 0.217 4.698 4.470 0.018 0.000 0.246 103 S C 0.133 174.717 174.600 -0.027 0.000 1.009 103 S CA -0.566 57.617 58.200 -0.028 0.000 1.052 103 S CB -0.110 63.082 63.200 -0.013 0.000 0.778 103 S HN -0.022 nan 8.310 nan 0.000 0.455 104 N N 1.413 120.101 118.700 -0.021 0.000 2.697 104 N HA 0.331 5.082 4.740 0.018 0.000 0.253 104 N C -1.085 174.408 175.510 -0.029 0.000 1.604 104 N CA -0.250 52.815 53.050 0.026 0.000 0.772 104 N CB 0.938 39.553 38.487 0.214 0.000 1.267 104 N HN 0.338 nan 8.380 nan 0.000 0.510 105 R N -0.063 120.312 120.500 -0.208 0.000 2.854 105 R HA 0.591 4.942 4.340 0.018 0.000 0.271 105 R C -1.243 174.819 176.300 -0.398 0.000 0.996 105 R CA -0.834 55.100 56.100 -0.276 0.000 0.961 105 R CB 2.435 32.605 30.300 -0.217 0.000 1.182 105 R HN 0.186 nan 8.270 nan 0.000 0.479 106 W N 3.975 124.796 121.300 -0.799 0.000 3.256 106 W HA 0.461 5.131 4.660 0.016 0.000 0.324 106 W C -2.238 173.914 176.519 -0.612 0.000 1.196 106 W CA -0.738 56.161 57.345 -0.744 0.000 1.206 106 W CB 1.582 30.593 29.460 -0.748 0.000 1.385 106 W HN 0.477 nan 8.180 nan 0.000 0.522 107 L N 5.247 125.978 121.223 -0.820 0.000 2.385 107 L HA 0.367 4.718 4.340 0.018 0.000 0.273 107 L C -0.718 175.812 176.870 -0.567 0.000 0.990 107 L CA -0.353 54.133 54.840 -0.591 0.000 0.821 107 L CB 1.673 43.355 42.059 -0.628 0.000 1.279 107 L HN 0.413 nan 8.230 nan 0.000 0.412 108 D N 3.008 123.323 120.400 -0.142 0.000 2.325 108 D HA 0.179 4.830 4.640 0.018 0.000 0.251 108 D C 0.940 177.179 176.300 -0.101 0.000 1.196 108 D CA -0.263 53.765 54.000 0.047 0.000 0.866 108 D CB 1.577 42.523 40.800 0.243 0.000 1.101 108 D HN 0.385 nan 8.370 nan 0.000 0.476 109 V N 1.831 121.674 119.914 -0.118 0.000 2.951 109 V HA -0.029 4.102 4.120 0.018 0.000 0.255 109 V C 1.843 177.926 176.094 -0.018 0.000 1.088 109 V CA 0.776 63.002 62.300 -0.125 0.000 1.109 109 V CB -0.651 31.086 31.823 -0.142 0.000 0.724 109 V HN 0.382 nan 8.190 nan 0.000 0.471 110 K N 1.854 122.283 120.400 0.048 0.000 1.985 110 K HA 0.310 4.641 4.320 0.018 0.000 0.210 110 K C 1.411 178.076 176.600 0.108 0.000 1.047 110 K CA 1.210 57.547 56.287 0.084 0.000 0.932 110 K CB -0.893 31.678 32.500 0.119 0.000 0.716 110 K HN 0.808 nan 8.250 nan 0.000 0.439 111 G N 0.027 108.919 108.800 0.153 0.000 2.698 111 G HA2 -0.228 3.743 3.960 0.018 0.000 0.233 111 G HA3 -0.228 3.743 3.960 0.018 0.000 0.233 111 G C -0.663 174.394 174.900 0.261 0.000 1.352 111 G CA -0.258 44.981 45.100 0.231 0.000 0.879 111 G HN 0.217 nan 8.290 nan 0.000 0.567 112 T N 0.746 115.495 114.554 0.325 0.000 2.949 112 T HA 0.580 4.941 4.350 0.018 0.000 0.300 112 T C -0.073 174.787 174.700 0.267 0.000 0.988 112 T CA 0.075 62.332 62.100 0.261 0.000 0.993 112 T CB 1.561 70.577 68.868 0.246 0.000 0.984 112 T HN 0.778 nan 8.240 nan 0.000 0.442 113 T N 3.417 118.085 114.554 0.189 0.000 2.737 113 T HA 0.382 4.743 4.350 0.018 0.000 0.296 113 T C 0.202 175.006 174.700 0.174 0.000 0.922 113 T CA -0.256 61.955 62.100 0.185 0.000 1.079 113 T CB 0.274 69.217 68.868 0.124 0.000 0.892 113 T HN 0.312 nan 8.240 nan 0.000 0.514 114 V N 5.234 125.294 119.914 0.243 0.000 2.370 114 V HA 0.539 4.670 4.120 0.018 0.000 0.283 114 V C 0.513 176.717 176.094 0.183 0.000 1.023 114 V CA -0.832 61.575 62.300 0.179 0.000 0.857 114 V CB 1.512 33.434 31.823 0.165 0.000 0.985 114 V HN 1.036 nan 8.190 nan 0.000 0.443 115 T N 1.957 116.581 114.554 0.116 0.000 2.815 115 T HA 0.635 4.996 4.350 0.018 0.000 0.289 115 T C -0.691 174.055 174.700 0.077 0.000 1.000 115 T CA -0.658 61.505 62.100 0.105 0.000 0.958 115 T CB 1.309 70.226 68.868 0.082 0.000 0.944 115 T HN 0.210 nan 8.240 nan 0.000 0.442 116 V N 3.970 123.933 119.914 0.082 0.000 2.432 116 V HA 0.504 4.635 4.120 0.018 0.000 0.271 116 V C 0.915 177.037 176.094 0.046 0.000 1.046 116 V CA -0.177 62.158 62.300 0.058 0.000 0.945 116 V CB 1.000 32.861 31.823 0.062 0.000 0.992 116 V HN 1.125 nan 8.190 nan 0.000 0.471 117 T N 3.779 118.353 114.554 0.033 0.000 2.905 117 T HA 0.606 4.967 4.350 0.018 0.000 0.283 117 T C 0.054 174.766 174.700 0.021 0.000 1.031 117 T CA -0.194 61.922 62.100 0.028 0.000 1.002 117 T CB 1.865 70.748 68.868 0.025 0.000 1.200 117 T HN 0.734 nan 8.240 nan 0.000 0.560 118 T N 0.000 114.565 114.554 0.018 0.000 3.816 118 T HA 0.000 4.361 4.350 0.018 0.000 0.228 118 T CA 0.000 62.108 62.100 0.014 0.000 1.349 118 T CB 0.000 68.876 68.868 0.014 0.000 0.612 118 T HN 0.000 nan 8.240 nan 0.000 0.658