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 1od9_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 0.000 174.609 174.700 -0.151 0.000 1.109 1 T CA 0.000 62.072 62.100 -0.046 0.000 1.349 1 T CB 0.000 68.816 68.868 -0.086 0.000 0.612 2 W N 1.227 122.332 121.300 -0.325 0.000 2.202 2 W HA 0.636 5.296 4.660 -0.000 0.000 0.332 2 W C 1.029 177.108 176.519 -0.733 0.000 1.263 2 W CA 1.053 58.019 57.345 -0.631 0.000 1.223 2 W CB 1.164 29.831 29.460 -1.322 0.000 1.128 2 W HN 0.686 nan 8.180 nan 0.000 0.573 3 G N 0.085 108.706 108.800 -0.298 0.000 2.489 3 G HA2 0.516 4.475 3.960 -0.000 0.000 0.291 3 G HA3 0.516 4.475 3.960 -0.000 0.000 0.291 3 G C -2.359 172.688 174.900 0.245 0.000 1.487 3 G CA -0.867 44.212 45.100 -0.034 0.000 0.795 3 G HN 0.364 nan 8.290 nan 0.000 0.513 4 V N -0.043 120.081 119.914 0.351 0.000 2.808 4 V HA 0.815 4.935 4.120 -0.000 0.000 0.308 4 V C -0.391 175.856 176.094 0.256 0.000 1.099 4 V CA -0.743 61.783 62.300 0.377 0.000 0.920 4 V CB 2.036 34.152 31.823 0.489 0.000 1.014 4 V HN 1.053 nan 8.190 nan 0.000 0.425 5 S N 2.792 118.609 115.700 0.195 0.000 2.733 5 S HA 0.808 5.278 4.470 -0.000 0.000 0.294 5 S C -0.609 174.078 174.600 0.146 0.000 1.149 5 S CA -0.115 58.175 58.200 0.150 0.000 1.034 5 S CB 1.199 64.459 63.200 0.100 0.000 1.015 5 S HN 1.184 nan 8.310 nan 0.000 0.486 6 S N 4.494 120.295 115.700 0.168 0.000 2.588 6 S HA 0.785 5.255 4.470 -0.000 0.000 0.275 6 S C -3.179 171.510 174.600 0.148 0.000 1.130 6 S CA -1.384 56.925 58.200 0.181 0.000 0.855 6 S CB 1.319 64.700 63.200 0.303 0.000 1.116 6 S HN 0.553 nan 8.310 nan 0.000 0.472 7 P HA 0.151 nan 4.420 nan 0.000 0.267 7 P C 0.169 177.533 177.300 0.106 0.000 1.200 7 P CA -0.238 62.917 63.100 0.092 0.000 0.772 7 P CB 0.816 32.554 31.700 0.063 0.000 0.855 8 K N 2.033 122.487 120.400 0.089 0.000 2.097 8 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 8 K C 0.494 177.148 176.600 0.090 0.000 1.050 8 K CA 1.025 57.367 56.287 0.091 0.000 0.938 8 K CB 0.153 32.696 32.500 0.073 0.000 0.718 8 K HN 0.466 nan 8.250 nan 0.000 0.442 9 N N -0.322 118.421 118.700 0.073 0.000 2.242 9 N HA 0.279 5.018 4.740 -0.000 0.000 0.292 9 N C -1.774 173.765 175.510 0.049 0.000 1.125 9 N CA -0.518 52.572 53.050 0.066 0.000 0.783 9 N CB 2.663 41.184 38.487 0.056 0.000 1.558 9 N HN -0.212 nan 8.380 nan 0.000 0.472 10 V N 1.409 121.348 119.914 0.042 0.000 2.971 10 V HA 0.437 4.557 4.120 -0.000 0.000 0.309 10 V C -1.002 175.103 176.094 0.018 0.000 1.130 10 V CA -0.809 61.501 62.300 0.015 0.000 0.964 10 V CB 2.512 34.325 31.823 -0.016 0.000 1.029 10 V HN 0.513 nan 8.190 nan 0.000 0.427 11 Q N 1.641 121.446 119.800 0.008 0.000 2.394 11 Q HA 0.820 5.160 4.340 -0.000 0.000 0.273 11 Q C -0.234 175.766 176.000 0.001 0.000 1.089 11 Q CA -0.630 55.181 55.803 0.013 0.000 0.812 11 Q CB 2.935 31.683 28.738 0.016 0.000 1.353 11 Q HN 1.017 nan 8.270 nan 0.000 0.438 12 G N 0.749 109.553 108.800 0.007 0.000 2.718 12 G HA2 0.558 4.517 3.960 -0.000 0.000 0.295 12 G HA3 0.558 4.517 3.960 -0.000 0.000 0.295 12 G C -1.427 173.477 174.900 0.007 0.000 1.421 12 G CA -0.690 44.410 45.100 -0.001 0.000 0.902 12 G HN 0.378 nan 8.290 nan 0.000 0.501 13 L N 1.175 122.400 121.223 0.003 0.000 2.350 13 L HA 0.443 4.783 4.340 -0.000 0.000 0.275 13 L C 1.237 178.110 176.870 0.005 0.000 1.099 13 L CA -0.579 54.264 54.840 0.005 0.000 0.808 13 L CB 1.701 43.762 42.059 0.003 0.000 1.149 13 L HN 0.566 nan 8.230 nan 0.000 0.442 14 S N 1.706 117.411 115.700 0.008 0.000 2.552 14 S HA 0.248 4.717 4.470 -0.000 0.000 0.289 14 S C 1.083 175.684 174.600 0.002 0.000 1.304 14 S CA 0.771 58.975 58.200 0.007 0.000 1.063 14 S CB 0.305 63.509 63.200 0.007 0.000 0.848 14 S HN 0.988 nan 8.310 nan 0.000 0.499 15 G N 2.849 111.649 108.800 -0.001 0.000 2.284 15 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.247 15 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.247 15 G C 0.427 175.325 174.900 -0.004 0.000 1.012 15 G CA 0.521 45.619 45.100 -0.003 0.000 0.618 15 G HN 1.126 nan 8.290 nan 0.000 0.521 16 S N -0.328 115.370 115.700 -0.004 0.000 2.681 16 S HA 0.632 5.101 4.470 -0.000 0.000 0.270 16 S C 0.929 175.521 174.600 -0.012 0.000 1.209 16 S CA 0.307 58.502 58.200 -0.008 0.000 0.988 16 S CB 0.657 63.852 63.200 -0.008 0.000 1.006 16 S HN 1.558 nan 8.310 nan 0.000 0.558 17 C N 2.355 121.644 119.300 -0.018 0.000 2.454 17 C HA 0.920 5.380 4.460 -0.000 0.000 0.336 17 C C -0.684 174.282 174.990 -0.041 0.000 1.189 17 C CA -1.049 57.952 59.018 -0.028 0.000 1.877 17 C CB 0.060 27.784 27.740 -0.026 0.000 2.348 17 C HN 0.767 nan 8.230 nan 0.000 0.508 18 L N 2.668 123.852 121.223 -0.064 0.000 2.408 18 L HA 0.809 5.149 4.340 -0.000 0.000 0.268 18 L C -1.076 175.722 176.870 -0.120 0.000 0.986 18 L CA -0.773 54.017 54.840 -0.083 0.000 0.820 18 L CB 1.692 43.697 42.059 -0.089 0.000 1.303 18 L HN 0.983 nan 8.230 nan 0.000 0.411 19 L N 5.296 126.455 121.223 -0.105 0.000 2.317 19 L HA 0.644 4.984 4.340 -0.000 0.000 0.281 19 L C -1.050 175.739 176.870 -0.135 0.000 1.024 19 L CA -0.224 54.541 54.840 -0.124 0.000 0.810 19 L CB 1.325 43.337 42.059 -0.080 0.000 1.240 19 L HN 0.629 nan 8.230 nan 0.000 0.427 20 I N 7.413 127.868 120.570 -0.193 0.000 2.330 20 I HA 0.335 4.505 4.170 -0.000 0.000 0.286 20 I C -2.054 174.024 176.117 -0.065 0.000 1.025 20 I CA -1.921 59.281 61.300 -0.162 0.000 1.197 20 I CB 1.287 39.095 38.000 -0.320 0.000 1.358 20 I HN 0.468 nan 8.210 nan 0.000 0.467 21 P HA 0.056 nan 4.420 nan 0.000 0.271 21 P C -0.739 176.612 177.300 0.085 0.000 1.216 21 P CA -0.147 62.968 63.100 0.026 0.000 0.776 21 P CB 1.561 33.271 31.700 0.016 0.000 0.881 22 c N 5.054 123.707 118.600 0.089 0.000 3.113 22 c HA 0.744 5.314 4.570 -0.000 0.000 0.376 22 c C -0.891 173.231 174.090 0.054 0.000 1.077 22 c CA -0.480 55.916 56.329 0.112 0.000 1.253 22 c CB 0.052 42.690 42.510 0.213 0.000 1.637 22 c HN 0.666 nan 8.230 nan 0.000 0.535 23 I N 2.361 122.969 120.570 0.063 0.000 3.074 23 I HA 0.997 5.167 4.170 -0.000 0.000 0.310 23 I C -0.925 175.272 176.117 0.133 0.000 1.153 23 I CA -0.787 60.533 61.300 0.033 0.000 0.993 23 I CB 2.171 40.142 38.000 -0.048 0.000 1.237 23 I HN 0.712 nan 8.210 nan 0.000 0.443 24 F N 1.185 121.048 119.950 -0.144 0.000 2.715 24 F HA 0.927 5.454 4.527 -0.000 0.000 0.318 24 F C -0.733 174.943 175.800 -0.206 0.000 1.141 24 F CA -0.639 57.269 58.000 -0.154 0.000 0.950 24 F CB 1.287 40.115 39.000 -0.287 0.000 1.374 24 F HN 0.812 nan 8.300 nan 0.000 0.477 25 S N -0.010 115.684 115.700 -0.010 0.000 2.588 25 S HA 0.849 5.318 4.470 -0.000 0.000 0.269 25 S C -1.862 172.688 174.600 -0.083 0.000 1.157 25 S CA -0.607 57.455 58.200 -0.230 0.000 0.824 25 S CB 2.045 65.070 63.200 -0.291 0.000 1.126 25 S HN 1.783 nan 8.310 nan 0.000 0.464 26 Y N -3.156 116.885 120.300 -0.433 0.000 2.641 26 Y HA 0.775 5.325 4.550 -0.000 0.000 0.333 26 Y C -3.467 172.054 175.900 -0.632 0.000 1.174 26 Y CA -2.312 55.264 58.100 -0.873 0.000 1.057 26 Y CB -0.358 37.392 38.460 -1.183 0.000 1.322 26 Y HN 0.550 nan 8.280 nan 0.000 0.457 27 P HA 0.102 nan 4.420 nan 0.000 0.261 27 P C 0.455 177.629 177.300 -0.210 0.000 1.173 27 P CA 1.080 64.009 63.100 -0.284 0.000 0.760 27 P CB 0.899 32.525 31.700 -0.122 0.000 0.783 28 A N 3.450 126.148 122.820 -0.203 0.000 2.070 28 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 28 A C 1.367 178.925 177.584 -0.043 0.000 1.159 28 A CA 1.844 53.788 52.037 -0.154 0.000 0.656 28 A CB -0.995 17.923 19.000 -0.138 0.000 0.800 28 A HN 0.680 nan 8.150 nan 0.000 0.453 29 D N -1.322 119.071 120.400 -0.011 0.000 2.328 29 D HA 0.183 4.823 4.640 -0.000 0.000 0.226 29 D C -0.003 176.342 176.300 0.074 0.000 1.066 29 D CA -0.117 53.901 54.000 0.030 0.000 0.861 29 D CB -0.199 40.619 40.800 0.029 0.000 0.912 29 D HN 0.089 nan 8.370 nan 0.000 0.521 30 V N 2.762 122.744 119.914 0.113 0.000 2.455 30 V HA 0.237 4.357 4.120 -0.000 0.000 0.273 30 V C -1.735 174.440 176.094 0.134 0.000 1.045 30 V CA -1.399 60.994 62.300 0.154 0.000 0.976 30 V CB 0.809 32.753 31.823 0.202 0.000 0.993 30 V HN 0.204 nan 8.190 nan 0.000 0.475 31 P HA 0.196 nan 4.420 nan 0.000 0.276 31 P C -0.764 176.583 177.300 0.078 0.000 1.230 31 P CA -0.101 63.049 63.100 0.082 0.000 0.776 31 P CB 1.327 33.066 31.700 0.065 0.000 0.888 32 V N 2.803 122.762 119.914 0.075 0.000 2.235 32 V HA 0.089 4.209 4.120 -0.000 0.000 0.266 32 V C 1.084 177.210 176.094 0.053 0.000 1.055 32 V CA 0.066 62.404 62.300 0.063 0.000 0.844 32 V CB 0.332 32.203 31.823 0.081 0.000 1.097 32 V HN 0.528 nan 8.190 nan 0.000 0.453 33 S N 2.427 118.155 115.700 0.046 0.000 2.556 33 S HA 0.112 4.582 4.470 -0.000 0.000 0.216 33 S C 0.886 175.507 174.600 0.036 0.000 0.970 33 S CA 0.091 58.314 58.200 0.039 0.000 0.912 33 S CB -0.046 63.175 63.200 0.036 0.000 0.790 33 S HN 0.806 nan 8.310 nan 0.000 0.504 34 N N 0.949 119.672 118.700 0.038 0.000 2.475 34 N HA 0.429 5.169 4.740 -0.000 0.000 0.272 34 N C 0.242 175.777 175.510 0.041 0.000 1.482 34 N CA 0.246 53.318 53.050 0.037 0.000 0.863 34 N CB 1.272 39.779 38.487 0.034 0.000 1.400 34 N HN 0.302 nan 8.380 nan 0.000 0.489 35 G N 0.864 109.692 108.800 0.046 0.000 2.750 35 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.228 35 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.228 35 G C -0.747 174.190 174.900 0.062 0.000 1.367 35 G CA -0.585 44.548 45.100 0.054 0.000 0.871 35 G HN 0.156 nan 8.290 nan 0.000 0.560 36 I N 0.548 121.165 120.570 0.078 0.000 2.447 36 I HA 0.357 4.527 4.170 -0.000 0.000 0.287 36 I C 0.276 176.435 176.117 0.070 0.000 1.023 36 I CA -0.716 60.640 61.300 0.093 0.000 1.083 36 I CB 2.266 40.362 38.000 0.160 0.000 1.245 36 I HN 0.524 nan 8.210 nan 0.000 0.434 37 T N 5.160 119.731 114.554 0.028 0.000 2.832 37 T HA 0.538 4.888 4.350 -0.000 0.000 0.296 37 T C 0.133 174.773 174.700 -0.100 0.000 0.968 37 T CA -0.411 61.670 62.100 -0.030 0.000 1.107 37 T CB 1.220 70.052 68.868 -0.060 0.000 0.916 37 T HN 0.659 nan 8.240 nan 0.000 0.517 38 A N 3.895 126.656 122.820 -0.097 0.000 2.317 38 A HA 0.819 5.139 4.320 -0.000 0.000 0.327 38 A C -0.497 176.920 177.584 -0.279 0.000 1.178 38 A CA -0.759 51.215 52.037 -0.106 0.000 0.817 38 A CB 0.401 19.542 19.000 0.235 0.000 1.189 38 A HN 0.859 nan 8.150 nan 0.000 0.489 39 I N 1.003 121.253 120.570 -0.533 0.000 2.571 39 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 39 I C -1.446 174.417 176.117 -0.423 0.000 1.115 39 I CA -0.128 60.867 61.300 -0.507 0.000 1.045 39 I CB 1.955 39.549 38.000 -0.677 0.000 1.238 39 I HN 0.770 nan 8.210 nan 0.000 0.424 40 W N 4.970 126.149 121.300 -0.201 0.000 2.573 40 W HA 0.575 5.235 4.660 -0.000 0.000 0.326 40 W C -0.887 175.525 176.519 -0.179 0.000 1.049 40 W CA -0.338 57.002 57.345 -0.007 0.000 1.220 40 W CB 1.485 31.032 29.460 0.147 0.000 1.373 40 W HN 0.253 nan 8.180 nan 0.000 0.507 41 Y N 2.145 122.695 120.300 0.416 0.000 2.429 41 Y HA 0.331 4.881 4.550 -0.000 0.000 0.342 41 Y C -0.645 175.374 175.900 0.198 0.000 1.004 41 Y CA -1.391 56.880 58.100 0.286 0.000 1.075 41 Y CB 1.344 40.019 38.460 0.358 0.000 1.214 41 Y HN 0.321 nan 8.280 nan 0.000 0.455 42 Y N 2.324 122.692 120.300 0.113 0.000 2.341 42 Y HA 0.352 4.902 4.550 -0.000 0.000 0.337 42 Y C 0.144 176.028 175.900 -0.027 0.000 1.014 42 Y CA -1.375 56.611 58.100 -0.190 0.000 1.111 42 Y CB 1.027 39.402 38.460 -0.142 0.000 1.194 42 Y HN 0.794 nan 8.280 nan 0.000 0.462 43 D N 4.372 124.301 120.400 -0.784 0.000 2.735 43 D HA -0.341 4.299 4.640 -0.000 0.000 0.235 43 D C 0.280 176.487 176.300 -0.156 0.000 1.175 43 D CA 1.256 54.951 54.000 -0.508 0.000 0.683 43 D CB -1.270 39.141 40.800 -0.649 0.000 1.008 43 D HN 0.791 nan 8.370 nan 0.000 0.416 44 Y N 0.701 120.912 120.300 -0.149 0.000 2.139 44 Y HA -0.326 4.224 4.550 -0.000 0.000 0.282 44 Y C 2.477 178.292 175.900 -0.143 0.000 1.179 44 Y CA 2.414 60.425 58.100 -0.148 0.000 1.161 44 Y CB -0.303 38.042 38.460 -0.191 0.000 0.970 44 Y HN 0.389 nan 8.280 nan 0.000 0.511 45 S N -1.132 114.594 115.700 0.042 0.000 2.561 45 S HA 0.155 4.624 4.470 -0.000 0.000 0.225 45 S C 1.447 176.007 174.600 -0.066 0.000 0.977 45 S CA 0.348 58.547 58.200 -0.002 0.000 0.926 45 S CB -0.308 62.902 63.200 0.017 0.000 0.769 45 S HN 0.497 nan 8.310 nan 0.000 0.533 46 G N 2.067 110.812 108.800 -0.091 0.000 2.727 46 G HA2 0.264 4.224 3.960 -0.000 0.000 0.212 46 G HA3 0.264 4.224 3.960 -0.000 0.000 0.212 46 G C 0.905 175.763 174.900 -0.071 0.000 2.076 46 G CA -0.420 44.638 45.100 -0.070 0.000 0.744 46 G HN 0.374 nan 8.290 nan 0.000 0.775 47 K N 0.157 120.542 120.400 -0.025 0.000 2.296 47 K HA 0.165 4.485 4.320 -0.000 0.000 0.200 47 K C 0.903 177.496 176.600 -0.011 0.000 1.048 47 K CA -0.032 56.264 56.287 0.015 0.000 0.966 47 K CB 0.323 32.890 32.500 0.112 0.000 0.754 47 K HN 0.272 nan 8.250 nan 0.000 0.466 48 R N 2.265 122.725 120.500 -0.067 0.000 3.188 48 R HA -0.198 4.142 4.340 -0.000 0.000 0.247 48 R C -1.274 175.085 176.300 0.098 0.000 0.918 48 R CA 0.304 56.320 56.100 -0.139 0.000 0.629 48 R CB -1.458 28.541 30.300 -0.502 0.000 1.087 48 R HN 0.401 nan 8.270 nan 0.000 0.462 49 Q N 0.338 120.298 119.800 0.267 0.000 2.259 49 Q HA 0.351 4.690 4.340 -0.000 0.000 0.249 49 Q C -0.015 176.191 176.000 0.343 0.000 0.914 49 Q CA -0.694 55.298 55.803 0.316 0.000 0.904 49 Q CB 2.131 31.100 28.738 0.385 0.000 1.213 49 Q HN 0.091 nan 8.270 nan 0.000 0.428 50 V N 3.350 123.420 119.914 0.261 0.000 2.488 50 V HA -0.007 4.113 4.120 -0.000 0.000 0.277 50 V C 0.816 176.964 176.094 0.090 0.000 1.046 50 V CA 0.122 62.502 62.300 0.133 0.000 0.986 50 V CB 1.142 33.033 31.823 0.114 0.000 0.989 50 V HN 0.748 nan 8.190 nan 0.000 0.475 51 V N 5.514 125.389 119.914 -0.064 0.000 2.672 51 V HA 0.253 4.373 4.120 -0.000 0.000 0.242 51 V C 0.410 176.471 176.094 -0.054 0.000 1.059 51 V CA 0.903 63.024 62.300 -0.299 0.000 1.081 51 V CB 0.299 31.855 31.823 -0.444 0.000 0.752 51 V HN 0.591 nan 8.190 nan 0.000 0.472 52 I N -0.134 120.469 120.570 0.055 0.000 2.656 52 I HA 0.501 4.671 4.170 -0.000 0.000 0.292 52 I C -1.405 174.778 176.117 0.109 0.000 1.144 52 I CA -0.433 60.941 61.300 0.123 0.000 1.038 52 I CB 1.937 40.066 38.000 0.214 0.000 1.244 52 I HN 0.190 nan 8.210 nan 0.000 0.420 53 H N 4.606 123.702 119.070 0.042 0.000 3.240 53 H HA 0.225 4.781 4.556 -0.000 0.000 0.326 53 H C 0.522 175.871 175.328 0.036 0.000 1.015 53 H CA 0.039 56.091 56.048 0.008 0.000 1.504 53 H CB 1.794 31.547 29.762 -0.015 0.000 1.754 53 H HN 0.641 nan 8.280 nan 0.000 0.505 54 S N 1.759 117.492 115.700 0.055 0.000 2.428 54 S HA -0.046 4.424 4.470 -0.000 0.000 0.230 54 S C 2.031 176.738 174.600 0.179 0.000 1.014 54 S CA 0.879 59.148 58.200 0.115 0.000 0.957 54 S CB -0.029 63.213 63.200 0.071 0.000 0.784 54 S HN 0.594 nan 8.310 nan 0.000 0.499 55 G N 0.707 109.680 108.800 0.288 0.000 2.464 55 G HA2 0.131 4.090 3.960 -0.000 0.000 0.217 55 G HA3 0.131 4.090 3.960 -0.000 0.000 0.217 55 G C 0.021 175.046 174.900 0.209 0.000 1.138 55 G CA 0.719 45.987 45.100 0.280 0.000 0.793 55 G HN 0.631 nan 8.290 nan 0.000 0.539 56 D N -1.712 118.820 120.400 0.220 0.000 2.266 56 D HA 0.126 4.766 4.640 -0.000 0.000 0.218 56 D C -1.916 174.327 176.300 -0.095 0.000 1.311 56 D CA -0.991 52.979 54.000 -0.050 0.000 0.918 56 D CB 1.101 41.794 40.800 -0.179 0.000 1.530 56 D HN -0.056 nan 8.370 nan 0.000 0.514 57 P HA -0.182 nan 4.420 nan 0.000 0.223 57 P C 1.152 178.458 177.300 0.010 0.000 1.144 57 P CA 0.658 63.786 63.100 0.047 0.000 0.783 57 P CB 0.344 32.081 31.700 0.061 0.000 0.771 58 K N 0.192 120.575 120.400 -0.028 0.000 2.362 58 K HA -0.042 4.278 4.320 -0.000 0.000 0.200 58 K C 1.920 178.500 176.600 -0.033 0.000 1.046 58 K CA 0.495 56.767 56.287 -0.023 0.000 0.952 58 K CB -0.429 32.052 32.500 -0.031 0.000 0.753 58 K HN 0.168 nan 8.250 nan 0.000 0.466 59 L N 0.877 122.051 121.223 -0.082 0.000 2.492 59 L HA 0.048 4.388 4.340 -0.000 0.000 0.223 59 L C 0.212 177.101 176.870 0.032 0.000 1.132 59 L CA -0.255 54.547 54.840 -0.064 0.000 0.850 59 L CB 0.428 42.364 42.059 -0.205 0.000 0.966 59 L HN -0.104 nan 8.230 nan 0.000 0.454 60 V N 0.689 120.638 119.914 0.058 0.000 2.585 60 V HA -0.072 4.048 4.120 -0.000 0.000 0.296 60 V C 0.115 176.286 176.094 0.127 0.000 1.035 60 V CA -0.227 62.142 62.300 0.114 0.000 1.084 60 V CB 0.852 32.748 31.823 0.121 0.000 0.953 60 V HN 0.145 nan 8.190 nan 0.000 0.483 61 D N 4.182 124.695 120.400 0.188 0.000 2.443 61 D HA 0.076 4.716 4.640 -0.000 0.000 0.239 61 D C 1.179 177.561 176.300 0.136 0.000 1.136 61 D CA -0.214 53.891 54.000 0.174 0.000 0.879 61 D CB 0.812 41.764 40.800 0.254 0.000 1.195 61 D HN 0.387 nan 8.370 nan 0.000 0.443 62 K N 2.836 123.272 120.400 0.059 0.000 2.103 62 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 62 K C 1.786 178.374 176.600 -0.020 0.000 1.048 62 K CA 1.125 57.425 56.287 0.022 0.000 0.930 62 K CB -0.412 32.087 32.500 -0.001 0.000 0.716 62 K HN 0.561 nan 8.250 nan 0.000 0.444 63 R N -0.324 120.114 120.500 -0.104 0.000 2.285 63 R HA -0.000 4.340 4.340 -0.000 0.000 0.213 63 R C 1.099 177.199 176.300 -0.333 0.000 1.068 63 R CA 0.972 56.916 56.100 -0.261 0.000 1.004 63 R CB -0.222 29.825 30.300 -0.421 0.000 0.873 63 R HN 0.053 nan 8.270 nan 0.000 0.467 64 F N 0.948 120.890 119.950 -0.013 0.000 2.720 64 F HA 0.354 4.881 4.527 -0.000 0.000 0.301 64 F C 0.524 176.331 175.800 0.012 0.000 1.103 64 F CA -0.650 57.351 58.000 0.002 0.000 1.291 64 F CB 0.286 39.303 39.000 0.028 0.000 1.086 64 F HN -0.242 nan 8.300 nan 0.000 0.592 65 R N 0.314 120.913 120.500 0.165 0.000 2.570 65 R HA 0.289 4.628 4.340 -0.000 0.000 0.277 65 R C 1.445 177.792 176.300 0.078 0.000 1.039 65 R CA 0.940 57.105 56.100 0.109 0.000 1.065 65 R CB -0.223 30.120 30.300 0.070 0.000 0.964 65 R HN 0.404 nan 8.270 nan 0.000 0.428 66 G N 2.370 111.212 108.800 0.070 0.000 2.189 66 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.267 66 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.267 66 G C 0.860 175.791 174.900 0.051 0.000 0.975 66 G CA 0.570 45.700 45.100 0.049 0.000 0.644 66 G HN 0.659 nan 8.290 nan 0.000 0.537 67 R N -0.179 120.370 120.500 0.081 0.000 2.446 67 R HA 0.581 4.921 4.340 -0.000 0.000 0.254 67 R C 0.711 177.065 176.300 0.090 0.000 0.918 67 R CA 0.727 56.876 56.100 0.081 0.000 1.069 67 R CB 1.000 31.355 30.300 0.092 0.000 1.194 67 R HN 0.683 nan 8.270 nan 0.000 0.534 68 A N 2.023 124.896 122.820 0.088 0.000 2.422 68 A HA 0.484 4.803 4.320 -0.000 0.000 0.302 68 A C -1.038 176.550 177.584 0.007 0.000 1.041 68 A CA -0.657 51.394 52.037 0.022 0.000 0.708 68 A CB 1.415 20.414 19.000 -0.002 0.000 1.257 68 A HN 0.207 nan 8.150 nan 0.000 0.414 69 E N 1.677 121.861 120.200 -0.027 0.000 2.366 69 E HA 0.564 4.914 4.350 -0.000 0.000 0.278 69 E C -1.845 174.751 176.600 -0.007 0.000 0.923 69 E CA -0.886 55.516 56.400 0.002 0.000 0.761 69 E CB 1.605 31.313 29.700 0.013 0.000 1.231 69 E HN 0.538 nan 8.360 nan 0.000 0.443 70 L N 2.830 124.081 121.223 0.047 0.000 2.313 70 L HA 0.283 4.622 4.340 -0.000 0.000 0.282 70 L C -0.360 176.545 176.870 0.057 0.000 1.092 70 L CA -0.108 54.782 54.840 0.084 0.000 0.831 70 L CB 0.842 42.999 42.059 0.163 0.000 1.159 70 L HN 0.684 nan 8.230 nan 0.000 0.442 71 M N 5.594 125.218 119.600 0.040 0.000 3.076 71 M HA 0.430 4.910 4.480 -0.000 0.000 0.296 71 M C 0.266 176.593 176.300 0.045 0.000 1.185 71 M CA -0.116 55.201 55.300 0.029 0.000 0.932 71 M CB -0.172 32.431 32.600 0.005 0.000 1.288 71 M HN 0.643 nan 8.290 nan 0.000 0.536 72 G N 0.868 109.709 108.800 0.068 0.000 2.566 72 G HA2 0.366 4.326 3.960 -0.000 0.000 0.311 72 G HA3 0.366 4.326 3.960 -0.000 0.000 0.311 72 G C -0.859 174.083 174.900 0.071 0.000 1.322 72 G CA -0.460 44.685 45.100 0.075 0.000 0.969 72 G HN 0.319 nan 8.290 nan 0.000 0.490 73 N N 3.118 121.847 118.700 0.048 0.000 2.437 73 N HA 0.071 4.811 4.740 -0.000 0.000 0.243 73 N C 1.506 177.025 175.510 0.015 0.000 1.041 73 N CA -0.637 52.402 53.050 -0.019 0.000 0.940 73 N CB 1.031 39.453 38.487 -0.109 0.000 1.133 73 N HN 0.253 nan 8.380 nan 0.000 0.506 74 M N 1.989 121.633 119.600 0.072 0.000 2.202 74 M HA -0.160 4.319 4.480 -0.000 0.000 0.262 74 M C 1.146 177.499 176.300 0.087 0.000 1.063 74 M CA 1.299 56.711 55.300 0.186 0.000 1.097 74 M CB -0.812 31.900 32.600 0.187 0.000 1.382 74 M HN 0.539 nan 8.290 nan 0.000 0.413 75 D N -0.819 119.550 120.400 -0.051 0.000 2.178 75 D HA -0.132 4.508 4.640 -0.000 0.000 0.202 75 D C 1.294 177.566 176.300 -0.046 0.000 0.974 75 D CA 1.061 55.009 54.000 -0.088 0.000 0.841 75 D CB 0.090 40.764 40.800 -0.211 0.000 0.953 75 D HN 0.559 nan 8.370 nan 0.000 0.478 76 H N -0.751 118.273 119.070 -0.076 0.000 2.529 76 H HA 0.261 4.817 4.556 -0.000 0.000 0.277 76 H C -0.068 175.104 175.328 -0.259 0.000 1.004 76 H CA -0.191 55.774 56.048 -0.138 0.000 1.167 76 H CB 0.394 30.101 29.762 -0.091 0.000 1.445 76 H HN -0.073 nan 8.280 nan 0.000 0.554 77 K N 0.608 120.837 120.400 -0.285 0.000 3.096 77 K HA -0.137 4.183 4.320 -0.000 0.000 0.266 77 K C -1.148 175.155 176.600 -0.495 0.000 1.043 77 K CA 0.091 55.846 56.287 -0.886 0.000 0.758 77 K CB -1.391 30.488 32.500 -1.034 0.000 1.260 77 K HN 0.075 nan 8.250 nan 0.000 0.481 78 V N 0.468 120.341 119.914 -0.069 0.000 2.459 78 V HA 0.214 4.333 4.120 -0.000 0.000 0.295 78 V C 0.974 177.140 176.094 0.120 0.000 1.029 78 V CA -0.489 61.830 62.300 0.031 0.000 0.874 78 V CB 1.542 33.386 31.823 0.035 0.000 0.985 78 V HN 0.527 nan 8.190 nan 0.000 0.438 79 c N 1.213 119.825 118.600 0.021 0.000 2.976 79 c HA 0.389 4.959 4.570 -0.000 0.000 0.274 79 c C 0.551 174.674 174.090 0.055 0.000 1.487 79 c CA -1.352 54.859 56.329 -0.197 0.000 1.789 79 c CB -1.789 40.003 42.510 -1.195 0.000 2.771 79 c HN 0.767 nan 8.230 nan 0.000 0.551 80 N N 2.371 121.115 118.700 0.072 0.000 2.292 80 N HA 0.210 4.950 4.740 -0.000 0.000 0.258 80 N C -0.706 174.818 175.510 0.023 0.000 1.261 80 N CA 0.537 53.622 53.050 0.058 0.000 0.845 80 N CB 0.392 38.889 38.487 0.015 0.000 1.064 80 N HN 0.592 nan 8.380 nan 0.000 0.471 81 L N 3.027 124.156 121.223 -0.156 0.000 2.313 81 L HA 0.533 4.873 4.340 -0.000 0.000 0.283 81 L C -1.208 175.472 176.870 -0.317 0.000 1.013 81 L CA -0.894 53.709 54.840 -0.395 0.000 0.816 81 L CB 1.328 42.699 42.059 -1.146 0.000 1.236 81 L HN 0.408 nan 8.230 nan 0.000 0.419 82 L N 6.142 127.235 121.223 -0.217 0.000 2.287 82 L HA 0.576 4.916 4.340 -0.000 0.000 0.287 82 L C -1.453 175.320 176.870 -0.161 0.000 1.022 82 L CA -0.161 54.583 54.840 -0.161 0.000 0.814 82 L CB 1.200 43.207 42.059 -0.086 0.000 1.217 82 L HN 0.596 nan 8.230 nan 0.000 0.420 83 L N 5.531 126.655 121.223 -0.165 0.000 2.280 83 L HA 0.500 4.840 4.340 -0.000 0.000 0.287 83 L C -0.139 176.701 176.870 -0.051 0.000 1.023 83 L CA -0.666 54.108 54.840 -0.110 0.000 0.819 83 L CB 1.222 43.191 42.059 -0.150 0.000 1.212 83 L HN 0.612 nan 8.230 nan 0.000 0.420 84 K N 1.164 121.557 120.400 -0.013 0.000 2.095 84 K HA 0.263 4.583 4.320 -0.000 0.000 0.252 84 K C -0.214 176.390 176.600 0.006 0.000 0.977 84 K CA -0.717 55.566 56.287 -0.006 0.000 0.900 84 K CB 0.664 33.163 32.500 -0.000 0.000 1.060 84 K HN 0.460 nan 8.250 nan 0.000 0.449 85 D N 1.372 121.772 120.400 -0.000 0.000 2.802 85 D HA -0.201 4.439 4.640 -0.000 0.000 0.229 85 D C -0.946 175.355 176.300 0.002 0.000 1.203 85 D CA 0.342 54.342 54.000 -0.000 0.000 0.712 85 D CB -0.763 40.036 40.800 -0.001 0.000 0.973 85 D HN 0.413 nan 8.370 nan 0.000 0.407 86 L N 0.761 121.985 121.223 0.003 0.000 2.543 86 L HA 0.057 4.397 4.340 -0.000 0.000 0.285 86 L C 1.255 178.128 176.870 0.005 0.000 1.236 86 L CA 0.807 55.653 54.840 0.010 0.000 0.871 86 L CB 0.346 42.411 42.059 0.009 0.000 1.121 86 L HN 0.157 nan 8.230 nan 0.000 0.501 87 K N 3.354 123.758 120.400 0.007 0.000 2.426 87 K HA 0.320 4.639 4.320 -0.000 0.000 0.251 87 K C -1.941 174.666 176.600 0.011 0.000 0.941 87 K CA -1.684 54.599 56.287 -0.008 0.000 0.808 87 K CB 1.973 34.446 32.500 -0.046 0.000 1.265 87 K HN 0.106 nan 8.250 nan 0.000 0.432 88 P HA -0.282 nan 4.420 nan 0.000 0.217 88 P C 0.613 177.939 177.300 0.044 0.000 1.151 88 P CA 1.386 64.504 63.100 0.029 0.000 0.849 88 P CB 0.184 31.895 31.700 0.018 0.000 0.787 89 E N -1.055 119.151 120.200 0.009 0.000 2.478 89 E HA -0.134 4.216 4.350 -0.000 0.000 0.198 89 E C 0.639 177.242 176.600 0.006 0.000 1.046 89 E CA 0.731 57.130 56.400 -0.001 0.000 0.870 89 E CB -0.717 28.939 29.700 -0.073 0.000 0.818 89 E HN 0.272 nan 8.360 nan 0.000 0.527 90 D N 1.326 121.758 120.400 0.052 0.000 2.363 90 D HA 0.028 4.668 4.640 -0.000 0.000 0.220 90 D C 0.092 176.642 176.300 0.418 0.000 0.994 90 D CA 0.294 54.404 54.000 0.184 0.000 0.890 90 D CB 0.178 41.103 40.800 0.208 0.000 0.906 90 D HN -0.018 nan 8.370 nan 0.000 0.530 91 S N 0.088 115.968 115.700 0.300 0.000 2.549 91 S HA 0.469 4.939 4.470 -0.000 0.000 0.286 91 S C 0.775 175.623 174.600 0.414 0.000 1.314 91 S CA 0.284 58.671 58.200 0.311 0.000 1.062 91 S CB 1.220 64.530 63.200 0.183 0.000 0.865 91 S HN 0.446 nan 8.310 nan 0.000 0.498 92 G N 1.768 110.785 108.800 0.362 0.000 2.350 92 G HA2 0.322 4.282 3.960 -0.000 0.000 0.276 92 G HA3 0.322 4.282 3.960 -0.000 0.000 0.276 92 G C -0.773 174.195 174.900 0.112 0.000 1.313 92 G CA -0.308 44.878 45.100 0.144 0.000 0.903 92 G HN 0.881 nan 8.290 nan 0.000 0.490 93 T N -1.803 112.646 114.554 -0.176 0.000 2.824 93 T HA 0.724 5.074 4.350 -0.000 0.000 0.280 93 T C -1.228 173.371 174.700 -0.168 0.000 0.995 93 T CA -0.491 61.596 62.100 -0.021 0.000 1.009 93 T CB 1.686 70.537 68.868 -0.029 0.000 0.955 93 T HN 0.609 nan 8.240 nan 0.000 0.452 94 Y N 1.652 122.066 120.300 0.189 0.000 2.364 94 Y HA 0.570 5.120 4.550 -0.000 0.000 0.340 94 Y C -0.091 176.111 175.900 0.503 0.000 0.975 94 Y CA -1.137 57.172 58.100 0.348 0.000 1.089 94 Y CB 2.012 40.624 38.460 0.253 0.000 1.192 94 Y HN 0.720 nan 8.280 nan 0.000 0.454 95 N N 2.397 121.471 118.700 0.624 0.000 2.296 95 N HA 0.361 5.101 4.740 -0.000 0.000 0.294 95 N C -1.659 174.014 175.510 0.271 0.000 1.033 95 N CA -0.629 52.664 53.050 0.404 0.000 0.839 95 N CB 1.551 40.146 38.487 0.179 0.000 1.395 95 N HN 0.427 nan 8.380 nan 0.000 0.479 96 F N 1.919 121.642 119.950 -0.380 0.000 2.379 96 F HA 0.560 5.087 4.527 -0.000 0.000 0.332 96 F C 0.171 175.778 175.800 -0.321 0.000 1.096 96 F CA -0.605 56.885 58.000 -0.851 0.000 1.105 96 F CB 0.867 38.940 39.000 -1.545 0.000 1.189 96 F HN 0.315 nan 8.300 nan 0.000 0.515 97 R N 6.147 125.900 120.500 -1.245 0.000 2.621 97 R HA 0.512 4.851 4.340 -0.000 0.000 0.284 97 R C -2.038 173.574 176.300 -1.148 0.000 0.998 97 R CA -0.644 54.943 56.100 -0.854 0.000 0.895 97 R CB 1.289 31.378 30.300 -0.351 0.000 1.195 97 R HN 0.639 nan 8.270 nan 0.000 0.450 98 F N 0.423 119.894 119.950 -0.797 0.000 2.546 98 F HA 0.613 5.140 4.527 -0.000 0.000 0.320 98 F C -1.081 174.577 175.800 -0.235 0.000 1.076 98 F CA -1.012 56.634 58.000 -0.591 0.000 0.928 98 F CB 1.742 40.363 39.000 -0.633 0.000 1.189 98 F HN 0.393 nan 8.300 nan 0.000 0.465 99 E N 3.699 123.845 120.200 -0.091 0.000 2.218 99 E HA 0.443 4.793 4.350 -0.000 0.000 0.263 99 E C -0.125 176.489 176.600 0.024 0.000 0.879 99 E CA -0.427 55.927 56.400 -0.076 0.000 0.762 99 E CB 2.761 32.409 29.700 -0.086 0.000 1.166 99 E HN 0.774 nan 8.360 nan 0.000 0.415 100 I N 0.702 121.302 120.570 0.050 0.000 3.300 100 I HA 0.009 4.179 4.170 -0.000 0.000 0.279 100 I C 0.820 176.964 176.117 0.045 0.000 1.172 100 I CA 0.375 61.706 61.300 0.052 0.000 1.431 100 I CB 0.622 38.642 38.000 0.033 0.000 1.240 100 I HN 0.460 nan 8.210 nan 0.000 0.453 101 S N -1.375 114.351 115.700 0.043 0.000 2.656 101 S HA 0.218 4.687 4.470 -0.000 0.000 0.273 101 S C 0.182 174.782 174.600 0.000 0.000 1.168 101 S CA -0.603 57.614 58.200 0.029 0.000 0.817 101 S CB 1.758 64.986 63.200 0.047 0.000 1.146 101 S HN 0.086 nan 8.310 nan 0.000 0.475 102 D N 1.416 121.814 120.400 -0.004 0.000 2.133 102 D HA -0.165 4.475 4.640 -0.000 0.000 0.192 102 D C 1.901 178.172 176.300 -0.048 0.000 1.001 102 D CA 2.713 56.699 54.000 -0.024 0.000 0.844 102 D CB -0.292 40.499 40.800 -0.015 0.000 0.944 102 D HN 0.617 nan 8.370 nan 0.000 0.447 103 S N -1.542 114.137 115.700 -0.036 0.000 2.492 103 S HA 0.092 4.562 4.470 -0.000 0.000 0.218 103 S C 0.794 175.334 174.600 -0.100 0.000 1.016 103 S CA -0.404 57.757 58.200 -0.065 0.000 0.916 103 S CB 0.072 63.253 63.200 -0.032 0.000 0.791 103 S HN 0.064 nan 8.310 nan 0.000 0.513 104 N N 3.583 122.272 118.700 -0.019 0.000 3.034 104 N HA 0.266 5.006 4.740 -0.000 0.000 0.265 104 N C -0.289 175.208 175.510 -0.022 0.000 1.166 104 N CA -0.050 53.035 53.050 0.058 0.000 1.081 104 N CB 0.426 39.113 38.487 0.334 0.000 1.378 104 N HN 0.649 nan 8.380 nan 0.000 0.520 105 R N -0.085 120.231 120.500 -0.307 0.000 2.799 105 R HA 0.543 4.882 4.340 -0.000 0.000 0.270 105 R C -1.504 174.530 176.300 -0.444 0.000 1.010 105 R CA -0.842 55.062 56.100 -0.325 0.000 0.916 105 R CB 2.180 32.335 30.300 -0.241 0.000 1.228 105 R HN 0.194 nan 8.270 nan 0.000 0.469 106 W N 2.148 122.985 121.300 -0.772 0.000 3.571 106 W HA 0.421 5.081 4.660 -0.000 0.000 0.294 106 W C -2.277 173.923 176.519 -0.532 0.000 1.257 106 W CA -0.816 56.122 57.345 -0.678 0.000 1.206 106 W CB 2.117 31.153 29.460 -0.706 0.000 1.325 106 W HN 0.516 nan 8.180 nan 0.000 0.546 107 L N 5.365 126.114 121.223 -0.789 0.000 2.356 107 L HA 0.412 4.752 4.340 -0.000 0.000 0.277 107 L C -0.441 176.148 176.870 -0.468 0.000 0.996 107 L CA 0.021 54.544 54.840 -0.527 0.000 0.822 107 L CB 1.269 42.974 42.059 -0.591 0.000 1.256 107 L HN 0.358 nan 8.230 nan 0.000 0.413 108 D N 3.065 123.418 120.400 -0.078 0.000 2.417 108 D HA -0.000 4.640 4.640 -0.000 0.000 0.250 108 D C 0.753 177.023 176.300 -0.049 0.000 1.166 108 D CA 0.417 54.476 54.000 0.098 0.000 0.881 108 D CB 1.512 42.438 40.800 0.211 0.000 1.164 108 D HN 0.426 nan 8.370 nan 0.000 0.467 109 V N 4.467 124.362 119.914 -0.031 0.000 2.788 109 V HA -0.086 4.033 4.120 -0.000 0.000 0.251 109 V C 1.789 177.887 176.094 0.008 0.000 1.068 109 V CA 1.410 63.668 62.300 -0.070 0.000 1.090 109 V CB -0.190 31.587 31.823 -0.076 0.000 0.710 109 V HN 0.511 nan 8.190 nan 0.000 0.467 110 K N 0.579 121.024 120.400 0.074 0.000 1.974 110 K HA 0.330 4.650 4.320 -0.000 0.000 0.211 110 K C 1.094 177.765 176.600 0.117 0.000 1.039 110 K CA 0.881 57.226 56.287 0.097 0.000 0.947 110 K CB -0.626 31.949 32.500 0.126 0.000 0.735 110 K HN 0.648 nan 8.250 nan 0.000 0.441 111 G N 0.203 109.105 108.800 0.169 0.000 2.781 111 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.683 111 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.683 111 G C -0.678 174.371 174.900 0.248 0.000 1.390 111 G CA -0.546 44.697 45.100 0.238 0.000 0.850 111 G HN 0.206 nan 8.290 nan 0.000 0.557 112 T N 1.247 115.997 114.554 0.326 0.000 2.797 112 T HA 0.655 5.004 4.350 -0.000 0.000 0.279 112 T C 0.291 175.153 174.700 0.269 0.000 0.991 112 T CA 0.046 62.302 62.100 0.260 0.000 0.979 112 T CB 1.537 70.547 68.868 0.237 0.000 0.943 112 T HN 0.745 nan 8.240 nan 0.000 0.444 113 T N 3.248 117.916 114.554 0.191 0.000 2.744 113 T HA 0.441 4.790 4.350 -0.000 0.000 0.291 113 T C 0.102 174.905 174.700 0.172 0.000 0.957 113 T CA -0.389 61.823 62.100 0.187 0.000 1.002 113 T CB 0.625 69.568 68.868 0.125 0.000 0.919 113 T HN 0.282 nan 8.240 nan 0.000 0.468 114 V N 4.089 124.145 119.914 0.238 0.000 2.539 114 V HA 0.500 4.619 4.120 -0.000 0.000 0.292 114 V C 0.382 176.572 176.094 0.160 0.000 1.045 114 V CA -0.476 61.923 62.300 0.165 0.000 0.945 114 V CB 1.898 33.825 31.823 0.172 0.000 0.993 114 V HN 0.924 nan 8.190 nan 0.000 0.464 115 T N 3.939 118.554 114.554 0.101 0.000 2.847 115 T HA 0.467 4.816 4.350 -0.000 0.000 0.291 115 T C -0.556 174.185 174.700 0.068 0.000 0.998 115 T CA -0.311 61.843 62.100 0.089 0.000 0.967 115 T CB 1.456 70.364 68.868 0.067 0.000 0.954 115 T HN 0.317 nan 8.240 nan 0.000 0.441 116 V N 4.534 124.492 119.914 0.074 0.000 2.439 116 V HA 0.632 4.752 4.120 -0.000 0.000 0.282 116 V C 0.713 176.831 176.094 0.041 0.000 1.039 116 V CA -0.650 61.682 62.300 0.053 0.000 0.913 116 V CB 1.514 33.373 31.823 0.059 0.000 0.983 116 V HN 1.065 nan 8.190 nan 0.000 0.460 117 T N 0.231 114.802 114.554 0.029 0.000 2.912 117 T HA 0.371 4.721 4.350 -0.000 0.000 0.288 117 T C 0.909 175.619 174.700 0.017 0.000 1.030 117 T CA -0.281 61.833 62.100 0.023 0.000 1.020 117 T CB 1.743 70.624 68.868 0.020 0.000 1.056 117 T HN 0.510 nan 8.240 nan 0.000 0.480 118 T N 1.267 115.830 114.554 0.016 0.000 2.639 118 T HA 0.362 4.712 4.350 -0.000 0.000 0.261 118 T C 0.911 175.616 174.700 0.009 0.000 1.053 118 T CA 1.593 63.699 62.100 0.011 0.000 1.158 118 T CB -0.895 67.980 68.868 0.011 0.000 0.863 118 T HN 1.158 nan 8.240 nan 0.000 0.413 119 D N 0.000 120.405 120.400 0.009 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