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 1oda_1_A DATA FIRST_RESID 1 DATA SEQUENCE TWGVSSPKNV QGLSGSCLLI PcIFSYPADV PVXXGITAIW 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 0.000 174.581 174.700 -0.199 0.000 1.109 1 T CA 0.000 62.035 62.100 -0.108 0.000 1.349 1 T CB 0.000 68.817 68.868 -0.086 0.000 0.612 2 W N 3.444 124.586 121.300 -0.263 0.000 2.316 2 W HA 0.662 5.322 4.660 -0.000 0.000 0.311 2 W C 0.925 176.990 176.519 -0.757 0.000 1.217 2 W CA 0.774 57.788 57.345 -0.552 0.000 1.199 2 W CB 1.600 30.455 29.460 -1.008 0.000 1.202 2 W HN 1.082 nan 8.180 nan 0.000 0.528 3 G N 0.723 109.326 108.800 -0.329 0.000 2.404 3 G HA2 0.385 4.345 3.960 -0.000 0.000 0.298 3 G HA3 0.385 4.345 3.960 -0.000 0.000 0.298 3 G C -2.318 172.746 174.900 0.273 0.000 1.577 3 G CA -1.012 44.057 45.100 -0.051 0.000 0.847 3 G HN 0.255 nan 8.290 nan 0.000 0.598 4 V N 1.211 121.389 119.914 0.441 0.000 2.305 4 V HA 0.543 4.662 4.120 -0.000 0.000 0.275 4 V C 0.628 176.909 176.094 0.311 0.000 1.020 4 V CA -0.661 61.916 62.300 0.462 0.000 0.811 4 V CB 0.951 33.138 31.823 0.606 0.000 1.031 4 V HN 0.848 nan 8.190 nan 0.000 0.439 5 S N 3.763 119.594 115.700 0.217 0.000 2.528 5 S HA 0.671 5.141 4.470 -0.000 0.000 0.277 5 S C 0.086 174.781 174.600 0.159 0.000 1.297 5 S CA 0.053 58.347 58.200 0.158 0.000 1.052 5 S CB 0.494 63.751 63.200 0.094 0.000 0.917 5 S HN 1.193 nan 8.310 nan 0.000 0.492 6 S N 4.862 120.656 115.700 0.158 0.000 2.560 6 S HA 0.491 4.961 4.470 -0.000 0.000 0.283 6 S C -3.324 171.357 174.600 0.135 0.000 1.141 6 S CA -1.314 56.981 58.200 0.158 0.000 0.902 6 S CB 0.970 64.316 63.200 0.244 0.000 1.104 6 S HN 0.566 nan 8.310 nan 0.000 0.454 7 P HA -0.003 nan 4.420 nan 0.000 0.263 7 P C 0.315 177.669 177.300 0.090 0.000 1.162 7 P CA 0.168 63.312 63.100 0.073 0.000 0.758 7 P CB 0.611 32.337 31.700 0.042 0.000 0.773 8 K N 2.564 123.011 120.400 0.079 0.000 2.007 8 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 8 K C 0.767 177.416 176.600 0.082 0.000 1.047 8 K CA 0.996 57.334 56.287 0.085 0.000 0.937 8 K CB 0.167 32.709 32.500 0.070 0.000 0.718 8 K HN 0.510 nan 8.250 nan 0.000 0.438 9 N N -0.063 118.674 118.700 0.061 0.000 2.272 9 N HA 0.286 5.026 4.740 -0.000 0.000 0.305 9 N C -1.607 173.923 175.510 0.033 0.000 1.103 9 N CA -0.515 52.568 53.050 0.054 0.000 0.791 9 N CB 2.656 41.172 38.487 0.048 0.000 1.356 9 N HN -0.201 nan 8.380 nan 0.000 0.486 10 V N 1.552 121.481 119.914 0.025 0.000 2.686 10 V HA 0.267 4.387 4.120 -0.000 0.000 0.306 10 V C -0.754 175.340 176.094 -0.001 0.000 1.065 10 V CA -0.884 61.415 62.300 -0.003 0.000 0.894 10 V CB 2.183 33.982 31.823 -0.041 0.000 1.004 10 V HN 0.478 nan 8.190 nan 0.000 0.424 11 Q N 2.450 122.246 119.800 -0.006 0.000 2.278 11 Q HA 0.709 5.048 4.340 -0.000 0.000 0.257 11 Q C 0.181 176.173 176.000 -0.014 0.000 0.928 11 Q CA -0.074 55.728 55.803 -0.002 0.000 0.932 11 Q CB 1.899 30.638 28.738 0.002 0.000 1.221 11 Q HN 1.018 nan 8.270 nan 0.000 0.434 12 G N 1.977 110.772 108.800 -0.007 0.000 2.719 12 G HA2 0.588 4.548 3.960 -0.000 0.000 0.298 12 G HA3 0.588 4.548 3.960 -0.000 0.000 0.298 12 G C -1.145 173.753 174.900 -0.003 0.000 1.433 12 G CA -0.589 44.502 45.100 -0.015 0.000 1.034 12 G HN 0.440 nan 8.290 nan 0.000 0.517 13 L N 1.995 123.213 121.223 -0.007 0.000 2.264 13 L HA 0.351 4.691 4.340 -0.000 0.000 0.289 13 L C 1.215 178.085 176.870 -0.001 0.000 1.044 13 L CA -0.620 54.219 54.840 -0.001 0.000 0.807 13 L CB 1.538 43.596 42.059 -0.003 0.000 1.192 13 L HN 0.564 nan 8.230 nan 0.000 0.425 14 S N 2.219 117.923 115.700 0.006 0.000 2.691 14 S HA -0.040 4.430 4.470 -0.000 0.000 0.320 14 S C 1.351 175.952 174.600 0.002 0.000 1.241 14 S CA 1.277 59.481 58.200 0.007 0.000 1.028 14 S CB 0.096 63.302 63.200 0.010 0.000 0.726 14 S HN 1.089 nan 8.310 nan 0.000 0.488 15 G N 2.540 111.341 108.800 0.002 0.000 2.228 15 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.270 15 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.270 15 G C 0.332 175.229 174.900 -0.006 0.000 0.976 15 G CA 0.757 45.856 45.100 -0.001 0.000 0.636 15 G HN 1.017 nan 8.290 nan 0.000 0.542 16 S N -0.895 114.799 115.700 -0.010 0.000 2.745 16 S HA 0.640 5.110 4.470 -0.000 0.000 0.292 16 S C 0.889 175.474 174.600 -0.025 0.000 1.133 16 S CA 0.013 58.204 58.200 -0.016 0.000 0.998 16 S CB 0.667 63.857 63.200 -0.016 0.000 1.087 16 S HN 1.096 nan 8.310 nan 0.000 0.551 17 C N 2.579 121.860 119.300 -0.032 0.000 2.365 17 C HA 0.835 5.295 4.460 -0.000 0.000 0.351 17 C C -0.303 174.650 174.990 -0.061 0.000 1.240 17 C CA -1.134 57.856 59.018 -0.047 0.000 2.062 17 C CB -0.542 27.172 27.740 -0.043 0.000 2.387 17 C HN 0.713 nan 8.230 nan 0.000 0.537 18 L N 2.859 124.028 121.223 -0.090 0.000 2.381 18 L HA 0.775 5.115 4.340 -0.000 0.000 0.268 18 L C -0.987 175.797 176.870 -0.144 0.000 0.997 18 L CA -0.792 53.982 54.840 -0.111 0.000 0.818 18 L CB 1.461 43.441 42.059 -0.131 0.000 1.310 18 L HN 0.910 nan 8.230 nan 0.000 0.416 19 L N 5.376 126.521 121.223 -0.131 0.000 2.346 19 L HA 0.607 4.947 4.340 -0.000 0.000 0.276 19 L C -1.141 175.633 176.870 -0.159 0.000 1.006 19 L CA -0.550 54.203 54.840 -0.145 0.000 0.817 19 L CB 1.658 43.659 42.059 -0.098 0.000 1.272 19 L HN 0.617 nan 8.230 nan 0.000 0.421 20 I N 6.677 127.119 120.570 -0.214 0.000 2.354 20 I HA 0.325 4.495 4.170 -0.000 0.000 0.286 20 I C -2.134 173.915 176.117 -0.113 0.000 1.007 20 I CA -1.956 59.227 61.300 -0.195 0.000 1.167 20 I CB 1.866 39.662 38.000 -0.340 0.000 1.320 20 I HN 0.377 nan 8.210 nan 0.000 0.458 21 P HA 0.046 nan 4.420 nan 0.000 0.271 21 P C -0.747 176.574 177.300 0.034 0.000 1.226 21 P CA -0.044 63.050 63.100 -0.011 0.000 0.765 21 P CB 1.407 33.104 31.700 -0.006 0.000 0.835 22 c N 4.944 123.574 118.600 0.051 0.000 2.994 22 c HA 0.786 5.356 4.570 -0.000 0.000 0.305 22 c C -1.196 172.939 174.090 0.075 0.000 1.251 22 c CA -0.538 55.847 56.329 0.093 0.000 1.478 22 c CB 0.781 43.373 42.510 0.137 0.000 1.922 22 c HN 0.658 nan 8.230 nan 0.000 0.472 23 I N 4.277 124.913 120.570 0.109 0.000 2.710 23 I HA 0.584 4.754 4.170 -0.000 0.000 0.290 23 I C -1.212 174.999 176.117 0.156 0.000 1.318 23 I CA -0.323 61.026 61.300 0.082 0.000 1.045 23 I CB 1.646 39.645 38.000 -0.003 0.000 1.307 23 I HN 0.756 nan 8.210 nan 0.000 0.424 24 F N 4.715 124.617 119.950 -0.079 0.000 2.620 24 F HA 0.920 5.446 4.527 -0.000 0.000 0.320 24 F C -0.697 174.978 175.800 -0.208 0.000 1.069 24 F CA -0.941 57.002 58.000 -0.095 0.000 0.953 24 F CB 1.535 40.452 39.000 -0.138 0.000 1.322 24 F HN 0.342 nan 8.300 nan 0.000 0.479 25 S N 0.712 116.288 115.700 -0.208 0.000 2.618 25 S HA 0.892 5.361 4.470 -0.000 0.000 0.277 25 S C -1.650 172.810 174.600 -0.234 0.000 1.138 25 S CA -0.632 57.341 58.200 -0.378 0.000 0.844 25 S CB 2.128 65.132 63.200 -0.327 0.000 1.127 25 S HN 1.541 nan 8.310 nan 0.000 0.474 26 Y N -3.116 116.867 120.300 -0.528 0.000 2.624 26 Y HA 0.764 5.313 4.550 -0.000 0.000 0.334 26 Y C -3.520 172.014 175.900 -0.610 0.000 1.155 26 Y CA -2.453 55.109 58.100 -0.897 0.000 1.046 26 Y CB -0.062 37.628 38.460 -1.283 0.000 1.316 26 Y HN 0.486 nan 8.280 nan 0.000 0.457 27 P HA 0.130 nan 4.420 nan 0.000 0.261 27 P C 0.400 177.628 177.300 -0.119 0.000 1.183 27 P CA 0.928 63.915 63.100 -0.189 0.000 0.761 27 P CB 1.061 32.739 31.700 -0.037 0.000 0.785 28 A N 4.090 126.811 122.820 -0.166 0.000 2.131 28 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 28 A C 1.655 179.230 177.584 -0.015 0.000 1.158 28 A CA 1.777 53.736 52.037 -0.129 0.000 0.665 28 A CB -0.815 18.107 19.000 -0.130 0.000 0.795 28 A HN 0.640 nan 8.150 nan 0.000 0.460 29 D N -0.615 119.797 120.400 0.019 0.000 2.349 29 D HA 0.025 4.665 4.640 -0.000 0.000 0.215 29 D C 0.160 176.516 176.300 0.093 0.000 1.016 29 D CA 0.113 54.143 54.000 0.051 0.000 0.870 29 D CB -0.463 40.367 40.800 0.049 0.000 0.917 29 D HN 0.131 nan 8.370 nan 0.000 0.524 30 V N 3.837 123.835 119.914 0.139 0.000 2.439 30 V HA 0.172 4.292 4.120 -0.000 0.000 0.271 30 V C -1.570 174.607 176.094 0.138 0.000 1.040 30 V CA -1.104 61.292 62.300 0.160 0.000 1.002 30 V CB 0.807 32.737 31.823 0.178 0.000 1.000 30 V HN 0.183 nan 8.190 nan 0.000 0.477 31 P HA 0.360 nan 4.420 nan 0.000 0.272 31 P C -0.693 176.652 177.300 0.075 0.000 1.240 31 P CA -0.059 63.090 63.100 0.082 0.000 0.791 31 P CB 1.475 33.214 31.700 0.065 0.000 0.978 36 I N 1.145 121.776 120.570 0.101 0.000 2.378 36 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 36 I C -0.134 176.042 176.117 0.099 0.000 0.992 36 I CA -0.546 60.828 61.300 0.124 0.000 1.154 36 I CB 2.094 40.209 38.000 0.191 0.000 1.315 36 I HN 0.326 nan 8.210 nan 0.000 0.448 37 T N 5.227 119.821 114.554 0.067 0.000 2.829 37 T HA 0.636 4.985 4.350 -0.000 0.000 0.282 37 T C -0.056 174.606 174.700 -0.064 0.000 0.990 37 T CA -0.533 61.573 62.100 0.010 0.000 1.028 37 T CB 1.678 70.538 68.868 -0.012 0.000 0.951 37 T HN 0.677 nan 8.240 nan 0.000 0.460 38 A N 3.387 126.160 122.820 -0.079 0.000 2.337 38 A HA 0.908 5.228 4.320 -0.000 0.000 0.329 38 A C -0.673 176.758 177.584 -0.256 0.000 1.146 38 A CA -0.781 51.190 52.037 -0.111 0.000 0.800 38 A CB 0.504 19.605 19.000 0.169 0.000 1.220 38 A HN 0.861 nan 8.150 nan 0.000 0.472 39 I N 0.302 120.630 120.570 -0.405 0.000 2.680 39 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 39 I C -1.462 174.446 176.117 -0.349 0.000 1.244 39 I CA -0.099 60.954 61.300 -0.412 0.000 1.042 39 I CB 1.871 39.545 38.000 -0.543 0.000 1.277 39 I HN 0.808 nan 8.210 nan 0.000 0.423 40 W N 4.231 125.441 121.300 -0.151 0.000 2.647 40 W HA 0.668 5.328 4.660 -0.001 0.000 0.353 40 W C -1.012 175.381 176.519 -0.211 0.000 1.080 40 W CA -0.311 57.058 57.345 0.041 0.000 1.208 40 W CB 1.648 31.191 29.460 0.137 0.000 1.396 40 W HN 0.246 nan 8.180 nan 0.000 0.573 41 Y N 0.985 121.588 120.300 0.504 0.000 2.524 41 Y HA 0.321 4.871 4.550 -0.000 0.000 0.347 41 Y C -1.141 174.878 175.900 0.198 0.000 1.005 41 Y CA -1.401 56.898 58.100 0.333 0.000 1.025 41 Y CB 1.691 40.337 38.460 0.309 0.000 1.275 41 Y HN 0.277 nan 8.280 nan 0.000 0.460 42 Y N 2.394 122.792 120.300 0.162 0.000 2.328 42 Y HA 0.398 4.948 4.550 -0.000 0.000 0.337 42 Y C -0.011 175.879 175.900 -0.015 0.000 0.966 42 Y CA -1.483 56.491 58.100 -0.211 0.000 1.136 42 Y CB 1.216 39.608 38.460 -0.113 0.000 1.170 42 Y HN 0.795 nan 8.280 nan 0.000 0.470 43 D N 4.506 124.430 120.400 -0.794 0.000 2.735 43 D HA -0.347 4.293 4.640 -0.000 0.000 0.235 43 D C 0.246 176.440 176.300 -0.177 0.000 1.175 43 D CA 1.259 54.930 54.000 -0.549 0.000 0.683 43 D CB -1.194 39.130 40.800 -0.794 0.000 1.008 43 D HN 0.758 nan 8.370 nan 0.000 0.416 44 Y N 1.158 121.357 120.300 -0.169 0.000 2.062 44 Y HA -0.373 4.177 4.550 -0.000 0.000 0.276 44 Y C 2.516 178.332 175.900 -0.140 0.000 1.189 44 Y CA 2.898 60.908 58.100 -0.149 0.000 1.130 44 Y CB -0.848 37.489 38.460 -0.205 0.000 0.959 44 Y HN 0.462 nan 8.280 nan 0.000 0.499 45 S N -0.817 114.847 115.700 -0.060 0.000 2.365 45 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 45 S C 2.000 176.502 174.600 -0.163 0.000 1.039 45 S CA 1.306 59.441 58.200 -0.109 0.000 1.033 45 S CB -1.462 61.715 63.200 -0.038 0.000 0.887 45 S HN 0.599 nan 8.310 nan 0.000 0.447 46 G N 1.617 110.338 108.800 -0.132 0.000 2.756 46 G HA2 0.234 4.193 3.960 -0.000 0.000 0.203 46 G HA3 0.234 4.193 3.960 -0.000 0.000 0.203 46 G C 1.132 175.974 174.900 -0.096 0.000 2.015 46 G CA 0.059 45.097 45.100 -0.103 0.000 0.835 46 G HN 0.436 nan 8.290 nan 0.000 0.648 47 K N -0.119 120.253 120.400 -0.045 0.000 2.044 47 K HA -0.095 4.225 4.320 -0.000 0.000 0.210 47 K C 0.862 177.474 176.600 0.021 0.000 1.049 47 K CA 0.834 57.131 56.287 0.017 0.000 0.927 47 K CB -0.137 32.431 32.500 0.113 0.000 0.713 47 K HN 0.295 nan 8.250 nan 0.000 0.443 48 R N 1.879 122.388 120.500 0.015 0.000 2.555 48 R HA -0.198 4.142 4.340 -0.000 0.000 0.307 48 R C -1.470 174.972 176.300 0.237 0.000 1.019 48 R CA 0.349 56.487 56.100 0.063 0.000 0.859 48 R CB -1.039 29.128 30.300 -0.223 0.000 2.370 48 R HN 0.382 nan 8.270 nan 0.000 0.504 49 Q N 2.228 122.264 119.800 0.394 0.000 2.333 49 Q HA 0.360 4.699 4.340 -0.000 0.000 0.267 49 Q C -0.296 175.965 176.000 0.436 0.000 1.012 49 Q CA -1.038 55.005 55.803 0.400 0.000 0.824 49 Q CB 2.699 31.688 28.738 0.418 0.000 1.290 49 Q HN 0.243 nan 8.270 nan 0.000 0.449 50 V N 3.545 123.640 119.914 0.302 0.000 2.434 50 V HA -0.064 4.055 4.120 -0.000 0.000 0.281 50 V C 1.006 177.270 176.094 0.284 0.000 1.005 50 V CA 0.403 62.800 62.300 0.161 0.000 1.089 50 V CB 0.336 32.248 31.823 0.148 0.000 0.978 50 V HN 0.754 nan 8.190 nan 0.000 0.474 51 V N 5.789 125.798 119.914 0.159 0.000 2.599 51 V HA 0.168 4.288 4.120 -0.000 0.000 0.245 51 V C 0.621 176.773 176.094 0.096 0.000 1.046 51 V CA 1.104 63.407 62.300 0.006 0.000 1.065 51 V CB 0.095 31.767 31.823 -0.251 0.000 0.703 51 V HN 0.622 nan 8.190 nan 0.000 0.464 52 I N -0.546 120.109 120.570 0.143 0.000 2.722 52 I HA 0.544 4.713 4.170 -0.000 0.000 0.295 52 I C -1.359 174.844 176.117 0.144 0.000 1.161 52 I CA -0.380 61.028 61.300 0.180 0.000 1.032 52 I CB 2.102 40.275 38.000 0.288 0.000 1.244 52 I HN 0.189 nan 8.210 nan 0.000 0.421 53 H N 3.745 122.865 119.070 0.083 0.000 3.149 53 H HA 0.227 4.782 4.556 -0.000 0.000 0.334 53 H C 0.080 175.445 175.328 0.062 0.000 1.000 53 H CA -0.100 55.976 56.048 0.047 0.000 1.415 53 H CB 2.059 31.836 29.762 0.025 0.000 1.819 53 H HN 0.593 nan 8.280 nan 0.000 0.486 54 S N 1.483 117.291 115.700 0.180 0.000 2.575 54 S HA 0.076 4.545 4.470 -0.000 0.000 0.215 54 S C 1.692 176.436 174.600 0.241 0.000 0.966 54 S CA 0.477 58.785 58.200 0.180 0.000 0.911 54 S CB 0.417 63.683 63.200 0.109 0.000 0.780 54 S HN 0.583 nan 8.310 nan 0.000 0.514 55 G N 0.884 109.993 108.800 0.515 0.000 2.441 55 G HA2 0.179 4.139 3.960 -0.000 0.000 0.212 55 G HA3 0.179 4.139 3.960 -0.000 0.000 0.212 55 G C -0.122 174.847 174.900 0.115 0.000 1.164 55 G CA 0.520 45.820 45.100 0.333 0.000 0.811 55 G HN 0.586 nan 8.290 nan 0.000 0.535 56 D N -1.121 119.273 120.400 -0.010 0.000 2.318 56 D HA 0.255 4.894 4.640 -0.000 0.000 0.233 56 D C -1.915 174.346 176.300 -0.066 0.000 1.348 56 D CA -1.387 52.543 54.000 -0.116 0.000 0.983 56 D CB 1.868 42.529 40.800 -0.231 0.000 1.416 56 D HN -0.046 nan 8.370 nan 0.000 0.558 57 P HA -0.149 nan 4.420 nan 0.000 0.234 57 P C 0.713 178.035 177.300 0.037 0.000 1.162 57 P CA 0.448 63.588 63.100 0.068 0.000 0.759 57 P CB 0.344 32.084 31.700 0.066 0.000 0.813 58 K N -0.368 120.028 120.400 -0.007 0.000 2.365 58 K HA 0.126 4.446 4.320 -0.000 0.000 0.197 58 K C 1.987 178.578 176.600 -0.015 0.000 1.042 58 K CA 0.456 56.737 56.287 -0.010 0.000 0.987 58 K CB -0.303 32.182 32.500 -0.024 0.000 0.779 58 K HN 0.334 nan 8.250 nan 0.000 0.484 59 L N 0.966 122.161 121.223 -0.046 0.000 2.418 59 L HA 0.022 4.362 4.340 -0.000 0.000 0.218 59 L C 0.617 177.525 176.870 0.065 0.000 1.125 59 L CA -0.089 54.734 54.840 -0.028 0.000 0.835 59 L CB -0.133 41.838 42.059 -0.147 0.000 0.953 59 L HN -0.233 nan 8.230 nan 0.000 0.454 60 V N 1.031 121.004 119.914 0.099 0.000 2.720 60 V HA -0.161 3.959 4.120 -0.000 0.000 0.307 60 V C 0.296 176.476 176.094 0.142 0.000 1.071 60 V CA 0.049 62.445 62.300 0.160 0.000 1.199 60 V CB 0.356 32.278 31.823 0.165 0.000 0.900 60 V HN 0.199 nan 8.190 nan 0.000 0.494 61 D N 4.071 124.590 120.400 0.198 0.000 2.424 61 D HA 0.065 4.705 4.640 -0.000 0.000 0.244 61 D C 1.394 177.705 176.300 0.018 0.000 1.134 61 D CA -0.373 53.681 54.000 0.091 0.000 0.881 61 D CB 0.881 41.723 40.800 0.070 0.000 1.191 61 D HN 0.591 nan 8.370 nan 0.000 0.445 62 K N 4.820 125.200 120.400 -0.034 0.000 2.113 62 K HA -0.288 4.032 4.320 -0.000 0.000 0.208 62 K C 1.771 178.300 176.600 -0.119 0.000 1.047 62 K CA 1.375 57.634 56.287 -0.048 0.000 0.928 62 K CB -0.575 31.895 32.500 -0.050 0.000 0.716 62 K HN 0.544 nan 8.250 nan 0.000 0.446 63 R N 0.082 120.418 120.500 -0.273 0.000 2.204 63 R HA -0.155 4.185 4.340 -0.000 0.000 0.253 63 R C 1.172 177.159 176.300 -0.521 0.000 1.172 63 R CA 1.814 57.617 56.100 -0.494 0.000 0.994 63 R CB -0.178 29.638 30.300 -0.807 0.000 0.874 63 R HN 0.284 nan 8.270 nan 0.000 0.462 64 F N -0.451 119.498 119.950 -0.001 0.000 2.712 64 F HA 0.337 4.863 4.527 -0.000 0.000 0.297 64 F C 0.541 176.347 175.800 0.010 0.000 1.114 64 F CA -0.473 57.530 58.000 0.005 0.000 1.305 64 F CB -0.113 38.905 39.000 0.030 0.000 1.086 64 F HN -0.277 nan 8.300 nan 0.000 0.599 65 R N 0.985 121.579 120.500 0.155 0.000 2.481 65 R HA 0.184 4.524 4.340 -0.000 0.000 0.291 65 R C 1.358 177.703 176.300 0.076 0.000 0.934 65 R CA 1.182 57.344 56.100 0.103 0.000 1.116 65 R CB -0.584 29.753 30.300 0.061 0.000 0.895 65 R HN 0.524 nan 8.270 nan 0.000 0.410 66 G N 2.636 111.477 108.800 0.069 0.000 2.179 66 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.260 66 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.260 66 G C 0.830 175.759 174.900 0.048 0.000 0.977 66 G CA 0.463 45.591 45.100 0.047 0.000 0.641 66 G HN 0.657 nan 8.290 nan 0.000 0.533 67 R N -0.383 120.163 120.500 0.076 0.000 2.310 67 R HA 0.561 4.901 4.340 -0.000 0.000 0.199 67 R C 0.947 177.269 176.300 0.036 0.000 0.891 67 R CA 0.774 56.915 56.100 0.068 0.000 1.060 67 R CB 0.746 31.117 30.300 0.117 0.000 1.188 67 R HN 0.705 nan 8.270 nan 0.000 0.607 68 A N 2.451 125.295 122.820 0.039 0.000 2.343 68 A HA 0.444 4.763 4.320 -0.000 0.000 0.316 68 A C -0.761 176.807 177.584 -0.026 0.000 1.104 68 A CA -0.624 51.384 52.037 -0.049 0.000 0.768 68 A CB 1.021 19.938 19.000 -0.139 0.000 1.213 68 A HN 0.230 nan 8.150 nan 0.000 0.456 69 E N 1.682 121.851 120.200 -0.052 0.000 2.369 69 E HA 0.620 4.970 4.350 -0.000 0.000 0.270 69 E C -1.592 174.993 176.600 -0.024 0.000 0.909 69 E CA -0.983 55.410 56.400 -0.012 0.000 0.775 69 E CB 1.627 31.327 29.700 -0.001 0.000 1.270 69 E HN 0.409 nan 8.360 nan 0.000 0.445 70 L N 2.327 123.572 121.223 0.037 0.000 2.278 70 L HA 0.239 4.579 4.340 -0.000 0.000 0.287 70 L C -0.154 176.741 176.870 0.042 0.000 1.072 70 L CA -0.324 54.558 54.840 0.069 0.000 0.819 70 L CB 0.889 43.042 42.059 0.157 0.000 1.176 70 L HN 0.703 nan 8.230 nan 0.000 0.435 71 M N 4.819 124.427 119.600 0.014 0.000 2.854 71 M HA 0.334 4.814 4.480 -0.000 0.000 0.251 71 M C 0.610 176.926 176.300 0.027 0.000 1.301 71 M CA -0.079 55.225 55.300 0.006 0.000 1.059 71 M CB -0.796 31.790 32.600 -0.024 0.000 1.419 71 M HN 0.628 nan 8.290 nan 0.000 0.467 72 G N 0.617 109.452 108.800 0.058 0.000 2.462 72 G HA2 0.304 4.264 3.960 -0.000 0.000 0.319 72 G HA3 0.304 4.264 3.960 -0.000 0.000 0.319 72 G C -0.141 174.791 174.900 0.055 0.000 1.171 72 G CA -0.415 44.731 45.100 0.077 0.000 0.920 72 G HN 0.374 nan 8.290 nan 0.000 0.499 73 N N 1.926 120.658 118.700 0.054 0.000 3.012 73 N HA 0.052 4.792 4.740 -0.000 0.000 0.270 73 N C 1.673 177.209 175.510 0.044 0.000 1.469 73 N CA -0.602 52.429 53.050 -0.032 0.000 0.928 73 N CB 0.616 39.022 38.487 -0.134 0.000 1.219 73 N HN 0.221 nan 8.380 nan 0.000 0.492 74 M N 0.426 120.091 119.600 0.108 0.000 2.164 74 M HA -0.260 4.220 4.480 -0.000 0.000 0.251 74 M C 1.223 177.626 176.300 0.170 0.000 1.087 74 M CA 1.719 57.137 55.300 0.196 0.000 1.071 74 M CB -0.780 31.914 32.600 0.158 0.000 1.347 74 M HN 0.443 nan 8.290 nan 0.000 0.399 75 D N -1.585 118.860 120.400 0.075 0.000 2.162 75 D HA -0.083 4.557 4.640 -0.000 0.000 0.203 75 D C 1.488 177.885 176.300 0.161 0.000 0.967 75 D CA 0.993 55.049 54.000 0.094 0.000 0.840 75 D CB 0.013 40.842 40.800 0.050 0.000 0.972 75 D HN 0.589 nan 8.370 nan 0.000 0.482 76 H N -0.120 118.935 119.070 -0.026 0.000 2.533 76 H HA 0.180 4.736 4.556 -0.000 0.000 0.271 76 H C 0.039 175.267 175.328 -0.168 0.000 1.000 76 H CA -0.077 55.920 56.048 -0.084 0.000 1.149 76 H CB 0.249 29.979 29.762 -0.053 0.000 1.375 76 H HN 0.001 nan 8.280 nan 0.000 0.582 77 K N 0.424 120.766 120.400 -0.098 0.000 3.096 77 K HA -0.142 4.177 4.320 -0.000 0.000 0.266 77 K C -1.017 175.418 176.600 -0.274 0.000 1.043 77 K CA 0.115 56.083 56.287 -0.533 0.000 0.758 77 K CB -1.509 30.485 32.500 -0.843 0.000 1.260 77 K HN 0.065 nan 8.250 nan 0.000 0.481 78 V N 0.532 120.498 119.914 0.086 0.000 2.459 78 V HA 0.217 4.337 4.120 -0.000 0.000 0.295 78 V C 0.991 177.216 176.094 0.219 0.000 1.029 78 V CA -0.515 61.857 62.300 0.120 0.000 0.874 78 V CB 1.529 33.399 31.823 0.078 0.000 0.985 78 V HN 0.513 nan 8.190 nan 0.000 0.438 79 c N 1.176 119.851 118.600 0.125 0.000 2.859 79 c HA 0.422 4.992 4.570 -0.000 0.000 0.256 79 c C 0.465 174.551 174.090 -0.005 0.000 1.660 79 c CA -1.370 54.902 56.329 -0.095 0.000 1.755 79 c CB -1.861 40.136 42.510 -0.855 0.000 3.127 79 c HN 0.759 nan 8.230 nan 0.000 0.494 80 N N 1.991 120.714 118.700 0.038 0.000 2.356 80 N HA 0.277 5.016 4.740 -0.000 0.000 0.252 80 N C -0.677 174.793 175.510 -0.067 0.000 1.241 80 N CA 0.392 53.441 53.050 -0.003 0.000 0.861 80 N CB 0.410 38.885 38.487 -0.021 0.000 1.075 80 N HN 0.553 nan 8.380 nan 0.000 0.461 81 L N 2.800 123.860 121.223 -0.272 0.000 2.313 81 L HA 0.527 4.867 4.340 -0.000 0.000 0.283 81 L C -1.272 175.377 176.870 -0.368 0.000 1.013 81 L CA -0.858 53.681 54.840 -0.501 0.000 0.816 81 L CB 1.333 42.643 42.059 -1.247 0.000 1.236 81 L HN 0.400 nan 8.230 nan 0.000 0.419 82 L N 6.160 127.224 121.223 -0.266 0.000 2.305 82 L HA 0.579 4.918 4.340 -0.000 0.000 0.284 82 L C -1.436 175.314 176.870 -0.199 0.000 1.013 82 L CA -0.136 54.587 54.840 -0.195 0.000 0.819 82 L CB 1.226 43.216 42.059 -0.115 0.000 1.227 82 L HN 0.559 nan 8.230 nan 0.000 0.417 83 L N 6.009 127.113 121.223 -0.198 0.000 2.318 83 L HA 0.474 4.814 4.340 -0.000 0.000 0.277 83 L C -0.241 176.572 176.870 -0.094 0.000 1.008 83 L CA -0.678 54.062 54.840 -0.166 0.000 0.846 83 L CB 0.992 42.913 42.059 -0.229 0.000 1.220 83 L HN 0.585 nan 8.230 nan 0.000 0.423 84 K N 1.796 122.162 120.400 -0.055 0.000 2.174 84 K HA 0.268 4.588 4.320 -0.000 0.000 0.275 84 K C -0.304 176.289 176.600 -0.011 0.000 1.015 84 K CA -0.748 55.521 56.287 -0.030 0.000 0.933 84 K CB 0.784 33.273 32.500 -0.018 0.000 1.025 84 K HN 0.513 nan 8.250 nan 0.000 0.463 85 D N 1.840 122.233 120.400 -0.011 0.000 3.763 85 D HA -0.187 4.452 4.640 -0.000 0.000 0.232 85 D C -0.826 175.477 176.300 0.005 0.000 1.108 85 D CA 0.330 54.329 54.000 -0.001 0.000 1.117 85 D CB -0.440 40.363 40.800 0.006 0.000 0.846 85 D HN 0.444 nan 8.370 nan 0.000 0.405 86 L N 2.091 123.313 121.223 -0.002 0.000 2.479 86 L HA 0.515 4.854 4.340 -0.000 0.000 0.248 86 L C 0.967 177.848 176.870 0.017 0.000 1.205 86 L CA -0.186 54.658 54.840 0.007 0.000 0.817 86 L CB 0.624 42.681 42.059 -0.004 0.000 1.162 86 L HN 0.369 nan 8.230 nan 0.000 0.486 87 K N 0.032 120.449 120.400 0.029 0.000 2.557 87 K HA 0.252 4.572 4.320 -0.000 0.000 0.261 87 K C -2.319 174.305 176.600 0.040 0.000 0.932 87 K CA -1.484 54.819 56.287 0.027 0.000 0.829 87 K CB 1.884 34.396 32.500 0.020 0.000 1.358 87 K HN 0.049 nan 8.250 nan 0.000 0.430 88 P HA -0.301 nan 4.420 nan 0.000 0.217 88 P C 0.818 178.157 177.300 0.065 0.000 1.148 88 P CA 1.460 64.589 63.100 0.047 0.000 0.828 88 P CB 0.223 31.945 31.700 0.036 0.000 0.783 89 E N -0.720 119.510 120.200 0.049 0.000 2.152 89 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 89 E C 1.259 177.899 176.600 0.067 0.000 0.983 89 E CA 0.996 57.427 56.400 0.052 0.000 0.818 89 E CB -1.057 28.648 29.700 0.008 0.000 0.758 89 E HN 0.140 nan 8.360 nan 0.000 0.467 90 D N 1.479 121.915 120.400 0.061 0.000 2.228 90 D HA -0.067 4.573 4.640 -0.000 0.000 0.203 90 D C 0.321 176.774 176.300 0.255 0.000 0.988 90 D CA 0.777 54.837 54.000 0.100 0.000 0.864 90 D CB -0.257 40.613 40.800 0.116 0.000 0.928 90 D HN 0.063 nan 8.370 nan 0.000 0.469 91 S N -0.348 115.497 115.700 0.241 0.000 2.558 91 S HA 0.418 4.888 4.470 -0.000 0.000 0.291 91 S C 0.768 175.659 174.600 0.486 0.000 1.306 91 S CA 0.446 58.830 58.200 0.307 0.000 1.056 91 S CB 1.254 64.569 63.200 0.191 0.000 0.836 91 S HN 0.469 nan 8.310 nan 0.000 0.504 92 G N 1.351 110.435 108.800 0.473 0.000 2.345 92 G HA2 0.370 4.330 3.960 -0.000 0.000 0.285 92 G HA3 0.370 4.330 3.960 -0.000 0.000 0.285 92 G C -1.440 173.583 174.900 0.205 0.000 1.297 92 G CA -0.860 44.409 45.100 0.281 0.000 0.875 92 G HN 0.644 nan 8.290 nan 0.000 0.506 93 T N 0.731 115.220 114.554 -0.108 0.000 2.797 93 T HA 0.633 4.983 4.350 -0.000 0.000 0.279 93 T C -1.366 173.291 174.700 -0.072 0.000 0.991 93 T CA -0.021 62.106 62.100 0.045 0.000 0.979 93 T CB 1.043 69.922 68.868 0.018 0.000 0.943 93 T HN 0.375 nan 8.240 nan 0.000 0.444 94 Y N 2.335 122.754 120.300 0.199 0.000 2.341 94 Y HA 0.514 5.064 4.550 -0.000 0.000 0.337 94 Y C 0.369 176.524 175.900 0.425 0.000 1.014 94 Y CA -1.227 57.082 58.100 0.348 0.000 1.111 94 Y CB 1.153 39.809 38.460 0.327 0.000 1.194 94 Y HN 0.569 nan 8.280 nan 0.000 0.462 95 N N 2.281 121.295 118.700 0.523 0.000 2.284 95 N HA 0.408 5.148 4.740 -0.000 0.000 0.300 95 N C -1.726 173.938 175.510 0.256 0.000 1.047 95 N CA -0.673 52.562 53.050 0.308 0.000 0.821 95 N CB 1.672 40.172 38.487 0.021 0.000 1.337 95 N HN 0.409 nan 8.380 nan 0.000 0.482 96 F N 1.614 121.394 119.950 -0.283 0.000 2.422 96 F HA 0.564 5.091 4.527 -0.000 0.000 0.333 96 F C -0.052 175.561 175.800 -0.312 0.000 1.095 96 F CA -0.869 56.674 58.000 -0.762 0.000 1.038 96 F CB 1.006 39.211 39.000 -1.325 0.000 1.156 96 F HN 0.340 nan 8.300 nan 0.000 0.483 97 R N 6.897 126.776 120.500 -1.036 0.000 2.538 97 R HA 0.482 4.821 4.340 -0.000 0.000 0.292 97 R C -2.066 173.637 176.300 -0.996 0.000 1.008 97 R CA -0.614 55.030 56.100 -0.760 0.000 0.896 97 R CB 1.058 31.177 30.300 -0.302 0.000 1.187 97 R HN 0.635 nan 8.270 nan 0.000 0.440 98 F N 0.825 120.280 119.950 -0.824 0.000 2.508 98 F HA 0.629 5.156 4.527 -0.000 0.000 0.325 98 F C -0.931 174.736 175.800 -0.221 0.000 1.090 98 F CA -0.928 56.700 58.000 -0.619 0.000 0.945 98 F CB 1.644 40.215 39.000 -0.714 0.000 1.156 98 F HN 0.397 nan 8.300 nan 0.000 0.463 99 E N 3.741 123.874 120.200 -0.111 0.000 2.222 99 E HA 0.526 4.876 4.350 -0.000 0.000 0.267 99 E C -0.221 176.402 176.600 0.038 0.000 0.884 99 E CA -0.560 55.790 56.400 -0.083 0.000 0.764 99 E CB 2.896 32.542 29.700 -0.090 0.000 1.169 99 E HN 0.796 nan 8.360 nan 0.000 0.413 100 I N 0.073 120.673 120.570 0.049 0.000 3.650 100 I HA 0.120 4.290 4.170 -0.000 0.000 0.261 100 I C 0.441 176.584 176.117 0.043 0.000 1.154 100 I CA 0.103 61.438 61.300 0.058 0.000 1.418 100 I CB 0.965 38.990 38.000 0.042 0.000 1.539 100 I HN 0.286 nan 8.210 nan 0.000 0.449 101 S N 0.660 116.387 115.700 0.045 0.000 2.614 101 S HA 0.169 4.638 4.470 -0.000 0.000 0.259 101 S C -0.244 174.362 174.600 0.010 0.000 1.118 101 S CA -0.662 57.558 58.200 0.032 0.000 1.065 101 S CB 0.354 63.583 63.200 0.048 0.000 1.121 101 S HN 0.422 nan 8.310 nan 0.000 0.458 102 D N 2.653 123.048 120.400 -0.009 0.000 5.580 102 D HA -0.265 4.375 4.640 -0.000 0.000 0.177 102 D C 1.063 177.328 176.300 -0.058 0.000 2.014 102 D CA 2.432 56.415 54.000 -0.029 0.000 0.689 102 D CB -1.081 39.709 40.800 -0.016 0.000 0.551 102 D HN 0.739 nan 8.370 nan 0.000 0.878 103 S N -2.308 113.354 115.700 -0.063 0.000 2.617 103 S HA 0.066 4.536 4.470 -0.000 0.000 0.278 103 S C 0.593 175.092 174.600 -0.169 0.000 1.082 103 S CA -0.545 57.589 58.200 -0.111 0.000 1.228 103 S CB 0.389 63.546 63.200 -0.072 0.000 1.130 103 S HN -0.018 nan 8.310 nan 0.000 0.621 104 N N 3.477 122.143 118.700 -0.056 0.000 2.802 104 N HA 0.232 4.971 4.740 -0.000 0.000 0.288 104 N C -0.335 175.195 175.510 0.035 0.000 1.268 104 N CA -0.021 53.075 53.050 0.076 0.000 1.035 104 N CB 0.156 38.821 38.487 0.297 0.000 1.353 104 N HN 0.661 nan 8.380 nan 0.000 0.522 105 R N -1.054 119.301 120.500 -0.243 0.000 2.711 105 R HA 0.564 4.904 4.340 -0.000 0.000 0.284 105 R C -1.060 175.002 176.300 -0.396 0.000 0.968 105 R CA -0.904 55.028 56.100 -0.280 0.000 0.924 105 R CB 2.057 32.221 30.300 -0.225 0.000 1.162 105 R HN 0.039 nan 8.270 nan 0.000 0.465 106 W N 3.824 124.683 121.300 -0.735 0.000 3.274 106 W HA 0.419 5.078 4.660 -0.000 0.000 0.327 106 W C -2.301 173.908 176.519 -0.518 0.000 1.172 106 W CA -1.089 55.881 57.345 -0.625 0.000 1.217 106 W CB 2.191 31.367 29.460 -0.474 0.000 1.376 106 W HN 0.512 nan 8.180 nan 0.000 0.507 107 L N 5.645 126.309 121.223 -0.932 0.000 2.349 107 L HA 0.344 4.684 4.340 -0.000 0.000 0.278 107 L C -0.430 176.091 176.870 -0.581 0.000 0.996 107 L CA -0.013 54.442 54.840 -0.642 0.000 0.825 107 L CB 1.280 42.944 42.059 -0.659 0.000 1.243 107 L HN 0.406 nan 8.230 nan 0.000 0.412 108 D N 3.103 123.414 120.400 -0.149 0.000 2.412 108 D HA -0.017 4.623 4.640 -0.000 0.000 0.257 108 D C 0.958 177.213 176.300 -0.076 0.000 1.217 108 D CA 0.485 54.526 54.000 0.069 0.000 0.897 108 D CB 1.213 42.148 40.800 0.224 0.000 1.132 108 D HN 0.420 nan 8.370 nan 0.000 0.493 109 V N 4.899 124.777 119.914 -0.060 0.000 2.453 109 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 109 V C 1.928 178.023 176.094 0.001 0.000 1.048 109 V CA 1.613 63.863 62.300 -0.084 0.000 1.049 109 V CB -0.226 31.557 31.823 -0.067 0.000 0.672 109 V HN 0.568 nan 8.190 nan 0.000 0.457 110 K N 0.285 120.729 120.400 0.073 0.000 1.969 110 K HA 0.150 4.470 4.320 -0.000 0.000 0.216 110 K C 1.078 177.745 176.600 0.111 0.000 1.048 110 K CA 1.087 57.433 56.287 0.098 0.000 0.948 110 K CB -0.682 31.898 32.500 0.134 0.000 0.726 110 K HN 0.728 nan 8.250 nan 0.000 0.442 111 G N -0.306 108.589 108.800 0.159 0.000 2.746 111 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.685 111 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.685 111 G C -0.760 174.282 174.900 0.237 0.000 1.350 111 G CA -0.539 44.690 45.100 0.215 0.000 0.837 111 G HN 0.175 nan 8.290 nan 0.000 0.564 112 T N 1.348 116.085 114.554 0.305 0.000 2.847 112 T HA 0.634 4.983 4.350 -0.000 0.000 0.291 112 T C 0.062 174.919 174.700 0.262 0.000 0.998 112 T CA 0.009 62.255 62.100 0.244 0.000 0.967 112 T CB 1.461 70.462 68.868 0.222 0.000 0.954 112 T HN 0.809 nan 8.240 nan 0.000 0.441 113 T N 3.358 118.023 114.554 0.185 0.000 2.738 113 T HA 0.428 4.778 4.350 -0.000 0.000 0.298 113 T C 0.268 175.056 174.700 0.147 0.000 0.962 113 T CA -0.487 61.730 62.100 0.194 0.000 0.972 113 T CB 0.561 69.512 68.868 0.138 0.000 0.928 113 T HN 0.308 nan 8.240 nan 0.000 0.474 114 V N 4.349 124.377 119.914 0.190 0.000 2.439 114 V HA 0.435 4.555 4.120 -0.000 0.000 0.282 114 V C 0.507 176.682 176.094 0.135 0.000 1.039 114 V CA -0.564 61.793 62.300 0.095 0.000 0.913 114 V CB 1.548 33.359 31.823 -0.020 0.000 0.983 114 V HN 0.908 nan 8.190 nan 0.000 0.460 115 T N 4.300 118.902 114.554 0.080 0.000 2.807 115 T HA 0.570 4.920 4.350 -0.000 0.000 0.279 115 T C -0.488 174.246 174.700 0.057 0.000 0.993 115 T CA -0.383 61.765 62.100 0.079 0.000 0.970 115 T CB 1.660 70.564 68.868 0.061 0.000 0.950 115 T HN 0.339 nan 8.240 nan 0.000 0.441 116 V N 4.353 124.305 119.914 0.064 0.000 2.409 116 V HA 0.683 4.803 4.120 -0.000 0.000 0.291 116 V C 0.483 176.599 176.094 0.038 0.000 1.020 116 V CA -0.646 61.681 62.300 0.045 0.000 0.848 116 V CB 1.434 33.288 31.823 0.051 0.000 0.990 116 V HN 1.139 nan 8.190 nan 0.000 0.430 117 T N 0.615 115.185 114.554 0.026 0.000 2.888 117 T HA 0.576 4.925 4.350 -0.000 0.000 0.288 117 T C 0.324 175.033 174.700 0.015 0.000 1.063 117 T CA -0.113 62.000 62.100 0.022 0.000 1.010 117 T CB 2.276 71.156 68.868 0.020 0.000 1.214 117 T HN 0.397 nan 8.240 nan 0.000 0.533 118 T N -0.364 114.198 114.554 0.014 0.000 3.125 118 T HA 0.583 4.933 4.350 -0.000 0.000 0.252 118 T C 0.427 175.132 174.700 0.008 0.000 0.981 118 T CA 0.862 62.968 62.100 0.010 0.000 1.069 118 T CB -0.397 68.477 68.868 0.010 0.000 1.091 118 T HN 1.185 nan 8.240 nan 0.000 0.460 119 D N 0.000 120.406 120.400 0.010 0.000 6.856 119 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 119 D CA 0.000 nan 54.000 nan 0.000 0.868 119 D CB 0.000 nan 40.800 nan 0.000 0.688 119 D HN 0.000 nan 8.370 nan 0.000 0.683