REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2bve_1_B 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 0.000 174.529 174.700 -0.284 0.000 1.109 1 T CA 0.000 61.985 62.100 -0.191 0.000 1.349 1 T CB 0.000 68.814 68.868 -0.091 0.000 0.612 2 W N 2.001 123.144 121.300 -0.262 0.000 2.316 2 W HA 0.657 5.310 4.660 -0.012 0.000 0.311 2 W C 0.927 176.978 176.519 -0.780 0.000 1.217 2 W CA 0.834 57.812 57.345 -0.611 0.000 1.199 2 W CB 1.488 30.299 29.460 -1.081 0.000 1.202 2 W HN 1.055 nan 8.180 nan 0.000 0.528 3 G N 0.355 108.903 108.800 -0.420 0.000 2.356 3 G HA2 0.509 4.459 3.960 -0.016 0.000 0.294 3 G HA3 0.509 4.459 3.960 -0.016 0.000 0.294 3 G C -2.288 172.723 174.900 0.185 0.000 1.423 3 G CA -0.839 44.188 45.100 -0.121 0.000 0.806 3 G HN 0.353 nan 8.290 nan 0.000 0.527 4 V N -0.197 119.916 119.914 0.332 0.000 2.888 4 V HA 0.790 4.901 4.120 -0.016 0.000 0.309 4 V C -0.445 175.801 176.094 0.252 0.000 1.114 4 V CA -0.780 61.739 62.300 0.366 0.000 0.940 4 V CB 2.282 34.416 31.823 0.518 0.000 1.021 4 V HN 0.942 nan 8.190 nan 0.000 0.426 5 S N 2.528 118.343 115.700 0.190 0.000 2.733 5 S HA 0.754 5.214 4.470 -0.016 0.000 0.294 5 S C -0.536 174.155 174.600 0.152 0.000 1.149 5 S CA -0.603 57.686 58.200 0.149 0.000 1.034 5 S CB 1.639 64.896 63.200 0.094 0.000 1.015 5 S HN 1.016 nan 8.310 nan 0.000 0.486 6 S N 2.589 118.397 115.700 0.180 0.000 2.549 6 S HA 0.758 5.219 4.470 -0.016 0.000 0.280 6 S C -3.260 171.436 174.600 0.160 0.000 1.109 6 S CA -1.669 56.653 58.200 0.203 0.000 0.905 6 S CB 1.277 64.686 63.200 0.349 0.000 1.081 6 S HN 0.393 nan 8.310 nan 0.000 0.477 7 P HA 0.107 nan 4.420 nan 0.000 0.265 7 P C 0.314 177.679 177.300 0.109 0.000 1.187 7 P CA -0.196 62.961 63.100 0.095 0.000 0.766 7 P CB 0.769 32.508 31.700 0.065 0.000 0.820 8 K N 2.429 122.885 120.400 0.094 0.000 2.103 8 K HA -0.089 4.222 4.320 -0.016 0.000 0.207 8 K C 0.427 177.083 176.600 0.095 0.000 1.048 8 K CA 1.121 57.466 56.287 0.096 0.000 0.930 8 K CB 0.133 32.679 32.500 0.077 0.000 0.716 8 K HN 0.482 nan 8.250 nan 0.000 0.444 9 N N -0.357 118.390 118.700 0.077 0.000 2.264 9 N HA 0.257 4.988 4.740 -0.016 0.000 0.288 9 N C -1.821 173.719 175.510 0.050 0.000 1.094 9 N CA -0.542 52.550 53.050 0.070 0.000 0.817 9 N CB 2.674 41.196 38.487 0.059 0.000 1.604 9 N HN -0.217 nan 8.380 nan 0.000 0.473 10 V N 1.521 121.461 119.914 0.042 0.000 2.888 10 V HA 0.369 4.479 4.120 -0.016 0.000 0.309 10 V C -0.706 175.395 176.094 0.011 0.000 1.114 10 V CA -0.752 61.554 62.300 0.011 0.000 0.940 10 V CB 2.517 34.325 31.823 -0.025 0.000 1.021 10 V HN 0.516 nan 8.190 nan 0.000 0.426 11 Q N 1.620 121.421 119.800 0.002 0.000 2.301 11 Q HA 0.795 5.126 4.340 -0.016 0.000 0.267 11 Q C -0.178 175.817 176.000 -0.010 0.000 1.035 11 Q CA -0.649 55.158 55.803 0.006 0.000 0.856 11 Q CB 2.912 31.657 28.738 0.010 0.000 1.337 11 Q HN 0.974 nan 8.270 nan 0.000 0.450 12 G N 0.984 109.781 108.800 -0.005 0.000 2.718 12 G HA2 0.541 4.491 3.960 -0.016 0.000 0.295 12 G HA3 0.541 4.491 3.960 -0.016 0.000 0.295 12 G C -1.351 173.546 174.900 -0.004 0.000 1.421 12 G CA -0.699 44.393 45.100 -0.015 0.000 0.902 12 G HN 0.383 nan 8.290 nan 0.000 0.501 13 L N 1.343 122.561 121.223 -0.008 0.000 2.289 13 L HA 0.469 4.799 4.340 -0.016 0.000 0.285 13 L C 1.151 178.018 176.870 -0.005 0.000 1.049 13 L CA -0.747 54.091 54.840 -0.004 0.000 0.804 13 L CB 1.715 43.771 42.059 -0.006 0.000 1.195 13 L HN 0.542 nan 8.230 nan 0.000 0.428 14 S N 1.976 117.675 115.700 -0.001 0.000 2.546 14 S HA 0.254 4.714 4.470 -0.016 0.000 0.290 14 S C 1.189 175.785 174.600 -0.007 0.000 1.290 14 S CA 0.740 58.938 58.200 -0.003 0.000 1.069 14 S CB 0.175 63.375 63.200 0.000 0.000 0.846 14 S HN 1.016 nan 8.310 nan 0.000 0.495 15 G N 2.804 111.597 108.800 -0.011 0.000 2.179 15 G HA2 -0.258 3.692 3.960 -0.016 0.000 0.260 15 G HA3 -0.258 3.692 3.960 -0.016 0.000 0.260 15 G C 0.380 175.272 174.900 -0.013 0.000 0.977 15 G CA 0.583 45.676 45.100 -0.012 0.000 0.641 15 G HN 1.018 nan 8.290 nan 0.000 0.533 16 S N -1.864 113.827 115.700 -0.015 0.000 2.618 16 S HA 0.799 5.259 4.470 -0.016 0.000 0.284 16 S C 0.258 174.844 174.600 -0.024 0.000 1.102 16 S CA 0.329 58.518 58.200 -0.018 0.000 0.984 16 S CB 1.284 64.474 63.200 -0.017 0.000 1.280 16 S HN 0.862 nan 8.310 nan 0.000 0.525 17 C N 1.218 120.500 119.300 -0.030 0.000 2.779 17 C HA 0.830 5.280 4.460 -0.016 0.000 0.314 17 C C -0.780 174.178 174.990 -0.054 0.000 1.231 17 C CA -0.861 58.132 59.018 -0.042 0.000 1.652 17 C CB 0.970 28.687 27.740 -0.038 0.000 2.198 17 C HN 0.809 nan 8.230 nan 0.000 0.483 18 L N 2.461 123.637 121.223 -0.079 0.000 2.424 18 L HA 0.780 5.111 4.340 -0.016 0.000 0.258 18 L C -2.079 174.715 176.870 -0.127 0.000 0.995 18 L CA -0.564 54.218 54.840 -0.096 0.000 0.821 18 L CB 1.691 43.685 42.059 -0.109 0.000 1.383 18 L HN 0.600 nan 8.230 nan 0.000 0.410 19 L N 4.724 125.877 121.223 -0.116 0.000 2.356 19 L HA 0.540 4.870 4.340 -0.016 0.000 0.277 19 L C -0.956 175.832 176.870 -0.137 0.000 0.996 19 L CA -0.448 54.315 54.840 -0.127 0.000 0.822 19 L CB 1.814 43.825 42.059 -0.081 0.000 1.256 19 L HN 0.707 nan 8.230 nan 0.000 0.413 20 I N 7.637 128.090 120.570 -0.195 0.000 2.307 20 I HA 0.265 4.425 4.170 -0.016 0.000 0.287 20 I C -1.974 174.109 176.117 -0.058 0.000 1.054 20 I CA -1.713 59.490 61.300 -0.162 0.000 1.218 20 I CB 1.610 39.410 38.000 -0.334 0.000 1.398 20 I HN 0.370 nan 8.210 nan 0.000 0.475 21 P HA 0.056 nan 4.420 nan 0.000 0.271 21 P C -0.727 176.626 177.300 0.088 0.000 1.218 21 P CA -0.172 62.944 63.100 0.026 0.000 0.780 21 P CB 1.629 33.339 31.700 0.017 0.000 0.901 22 c N 4.909 123.561 118.600 0.086 0.000 3.006 22 c HA 0.728 5.289 4.570 -0.016 0.000 0.359 22 c C -0.739 173.374 174.090 0.039 0.000 1.103 22 c CA -0.471 55.921 56.329 0.106 0.000 1.286 22 c CB -0.156 42.472 42.510 0.197 0.000 1.694 22 c HN 0.667 nan 8.230 nan 0.000 0.511 23 I N 2.651 123.249 120.570 0.047 0.000 3.042 23 I HA 1.025 5.186 4.170 -0.016 0.000 0.310 23 I C -0.904 175.272 176.117 0.098 0.000 1.117 23 I CA -0.775 60.529 61.300 0.007 0.000 1.003 23 I CB 2.162 40.124 38.000 -0.064 0.000 1.228 23 I HN 0.684 nan 8.210 nan 0.000 0.443 24 F N 1.261 121.116 119.950 -0.160 0.000 2.685 24 F HA 0.929 5.447 4.527 -0.014 0.000 0.315 24 F C -0.806 174.859 175.800 -0.225 0.000 1.126 24 F CA -0.600 57.294 58.000 -0.176 0.000 0.950 24 F CB 1.308 40.103 39.000 -0.342 0.000 1.360 24 F HN 0.810 nan 8.300 nan 0.000 0.469 25 S N 0.100 115.776 115.700 -0.040 0.000 2.588 25 S HA 0.833 5.293 4.470 -0.016 0.000 0.269 25 S C -1.868 172.697 174.600 -0.059 0.000 1.157 25 S CA -0.692 57.378 58.200 -0.216 0.000 0.824 25 S CB 1.969 64.985 63.200 -0.306 0.000 1.126 25 S HN 1.657 nan 8.310 nan 0.000 0.464 26 Y N -2.888 117.154 120.300 -0.431 0.000 2.638 26 Y HA 0.847 5.390 4.550 -0.012 0.000 0.335 26 Y C -3.506 171.984 175.900 -0.683 0.000 1.155 26 Y CA -2.655 54.894 58.100 -0.917 0.000 1.046 26 Y CB -0.127 37.727 38.460 -1.010 0.000 1.303 26 Y HN 0.491 nan 8.280 nan 0.000 0.460 27 P HA 0.185 nan 4.420 nan 0.000 0.268 27 P C 0.305 177.462 177.300 -0.239 0.000 1.204 27 P CA 0.674 63.568 63.100 -0.344 0.000 0.768 27 P CB 1.196 32.777 31.700 -0.199 0.000 0.842 28 A N 3.612 126.287 122.820 -0.240 0.000 2.076 28 A HA -0.188 4.123 4.320 -0.016 0.000 0.220 28 A C 1.537 179.084 177.584 -0.061 0.000 1.160 28 A CA 1.832 53.757 52.037 -0.186 0.000 0.653 28 A CB -0.936 17.962 19.000 -0.171 0.000 0.801 28 A HN 0.652 nan 8.150 nan 0.000 0.455 29 D N -0.526 119.856 120.400 -0.031 0.000 2.336 29 D HA 0.065 4.696 4.640 -0.016 0.000 0.229 29 D C 0.028 176.365 176.300 0.061 0.000 1.061 29 D CA 0.036 54.045 54.000 0.015 0.000 0.875 29 D CB -0.508 40.301 40.800 0.015 0.000 0.904 29 D HN 0.128 nan 8.370 nan 0.000 0.525 30 V N 3.188 123.162 119.914 0.100 0.000 2.432 30 V HA 0.247 4.357 4.120 -0.016 0.000 0.271 30 V C -1.788 174.392 176.094 0.142 0.000 1.046 30 V CA -1.275 61.113 62.300 0.146 0.000 0.945 30 V CB 1.138 33.073 31.823 0.187 0.000 0.992 30 V HN 0.152 nan 8.190 nan 0.000 0.471 31 P HA 0.297 nan 4.420 nan 0.000 0.279 31 P C -0.977 176.365 177.300 0.070 0.000 1.239 31 P CA -0.239 62.911 63.100 0.083 0.000 0.789 31 P CB 1.728 33.466 31.700 0.063 0.000 0.933 32 V N 2.846 122.803 119.914 0.071 0.000 2.305 32 V HA 0.110 4.220 4.120 -0.016 0.000 0.275 32 V C 1.286 177.413 176.094 0.054 0.000 1.020 32 V CA 0.004 62.336 62.300 0.053 0.000 0.811 32 V CB 0.658 32.523 31.823 0.069 0.000 1.031 32 V HN 0.734 nan 8.190 nan 0.000 0.439 33 S N 1.954 117.682 115.700 0.046 0.000 2.505 33 S HA 0.177 4.638 4.470 -0.016 0.000 0.216 33 S C 0.710 175.335 174.600 0.041 0.000 1.018 33 S CA -0.182 58.043 58.200 0.042 0.000 0.911 33 S CB 0.160 63.383 63.200 0.037 0.000 0.818 33 S HN 0.581 nan 8.310 nan 0.000 0.497 34 N N 2.028 120.753 118.700 0.042 0.000 2.644 34 N HA 0.475 5.206 4.740 -0.016 0.000 0.313 34 N C 0.421 175.961 175.510 0.050 0.000 1.863 34 N CA 0.442 53.517 53.050 0.043 0.000 0.918 34 N CB 0.604 39.113 38.487 0.037 0.000 1.320 34 N HN 0.536 nan 8.380 nan 0.000 0.490 35 G N 0.575 109.410 108.800 0.058 0.000 2.907 35 G HA2 -0.254 3.696 3.960 -0.016 0.000 0.242 35 G HA3 -0.254 3.696 3.960 -0.016 0.000 0.242 35 G C -0.525 174.419 174.900 0.074 0.000 1.448 35 G CA -0.497 44.645 45.100 0.071 0.000 0.911 35 G HN 0.302 nan 8.290 nan 0.000 0.553 36 I N 0.467 121.094 120.570 0.095 0.000 2.436 36 I HA 0.350 4.510 4.170 -0.016 0.000 0.289 36 I C 0.420 176.586 176.117 0.082 0.000 1.010 36 I CA -0.726 60.636 61.300 0.104 0.000 1.098 36 I CB 2.199 40.300 38.000 0.168 0.000 1.266 36 I HN 0.494 nan 8.210 nan 0.000 0.434 37 T N 5.232 119.811 114.554 0.041 0.000 2.780 37 T HA 0.531 4.871 4.350 -0.016 0.000 0.294 37 T C 0.096 174.746 174.700 -0.085 0.000 0.949 37 T CA -0.437 61.654 62.100 -0.015 0.000 1.074 37 T CB 1.221 70.062 68.868 -0.044 0.000 0.910 37 T HN 0.673 nan 8.240 nan 0.000 0.501 38 A N 4.095 126.867 122.820 -0.080 0.000 2.304 38 A HA 0.824 5.134 4.320 -0.016 0.000 0.323 38 A C -0.460 176.967 177.584 -0.260 0.000 1.195 38 A CA -0.741 51.243 52.037 -0.088 0.000 0.826 38 A CB 0.360 19.483 19.000 0.205 0.000 1.184 38 A HN 0.867 nan 8.150 nan 0.000 0.496 39 I N 1.026 121.299 120.570 -0.495 0.000 2.571 39 I HA 0.308 4.468 4.170 -0.016 0.000 0.289 39 I C -1.473 174.384 176.117 -0.434 0.000 1.115 39 I CA -0.130 60.867 61.300 -0.504 0.000 1.045 39 I CB 1.991 39.566 38.000 -0.708 0.000 1.238 39 I HN 0.783 nan 8.210 nan 0.000 0.424 40 W N 5.017 126.205 121.300 -0.187 0.000 2.529 40 W HA 0.559 5.210 4.660 -0.015 0.000 0.321 40 W C -0.903 175.513 176.519 -0.172 0.000 1.047 40 W CA -0.380 56.967 57.345 0.003 0.000 1.216 40 W CB 1.538 31.083 29.460 0.142 0.000 1.357 40 W HN 0.272 nan 8.180 nan 0.000 0.489 41 Y N 2.585 123.098 120.300 0.355 0.000 2.409 41 Y HA 0.322 4.862 4.550 -0.016 0.000 0.339 41 Y C -0.559 175.426 175.900 0.141 0.000 1.033 41 Y CA -1.185 57.048 58.100 0.221 0.000 1.094 41 Y CB 1.263 39.862 38.460 0.233 0.000 1.210 41 Y HN 0.280 nan 8.280 nan 0.000 0.456 42 Y N 2.560 122.879 120.300 0.031 0.000 2.341 42 Y HA 0.339 4.879 4.550 -0.016 0.000 0.337 42 Y C 0.215 176.088 175.900 -0.045 0.000 1.014 42 Y CA -1.698 56.236 58.100 -0.276 0.000 1.111 42 Y CB 1.047 39.332 38.460 -0.293 0.000 1.194 42 Y HN 0.795 nan 8.280 nan 0.000 0.462 43 D N 4.195 124.137 120.400 -0.764 0.000 2.686 43 D HA -0.344 4.287 4.640 -0.016 0.000 0.235 43 D C 0.515 176.698 176.300 -0.195 0.000 1.160 43 D CA 1.328 54.984 54.000 -0.573 0.000 0.645 43 D CB -1.379 38.901 40.800 -0.867 0.000 1.039 43 D HN 0.768 nan 8.370 nan 0.000 0.423 44 Y N 0.760 120.953 120.300 -0.178 0.000 2.096 44 Y HA -0.360 4.181 4.550 -0.015 0.000 0.278 44 Y C 2.418 178.217 175.900 -0.168 0.000 1.192 44 Y CA 2.739 60.739 58.100 -0.168 0.000 1.143 44 Y CB -0.589 37.737 38.460 -0.223 0.000 0.963 44 Y HN 0.339 nan 8.280 nan 0.000 0.505 45 S N -1.066 114.598 115.700 -0.061 0.000 2.607 45 S HA 0.187 4.647 4.470 -0.016 0.000 0.224 45 S C 1.406 175.912 174.600 -0.156 0.000 0.969 45 S CA 0.405 58.532 58.200 -0.122 0.000 0.927 45 S CB -0.295 62.898 63.200 -0.012 0.000 0.772 45 S HN 0.582 nan 8.310 nan 0.000 0.533 46 G N 1.697 110.398 108.800 -0.164 0.000 2.542 46 G HA2 0.282 4.233 3.960 -0.016 0.000 0.208 46 G HA3 0.282 4.233 3.960 -0.016 0.000 0.208 46 G C 0.896 175.725 174.900 -0.120 0.000 1.976 46 G CA -0.373 44.650 45.100 -0.130 0.000 0.722 46 G HN 0.329 nan 8.290 nan 0.000 0.798 47 K N -0.026 120.319 120.400 -0.092 0.000 2.211 47 K HA 0.129 4.440 4.320 -0.016 0.000 0.203 47 K C 0.956 177.544 176.600 -0.021 0.000 1.050 47 K CA 0.276 56.547 56.287 -0.027 0.000 0.945 47 K CB 0.099 32.627 32.500 0.047 0.000 0.732 47 K HN 0.285 nan 8.250 nan 0.000 0.451 48 R N 1.807 122.269 120.500 -0.063 0.000 3.079 48 R HA -0.212 4.119 4.340 -0.016 0.000 0.254 48 R C -1.458 174.932 176.300 0.150 0.000 0.900 48 R CA 0.268 56.350 56.100 -0.031 0.000 0.641 48 R CB -1.475 28.700 30.300 -0.209 0.000 1.307 48 R HN 0.351 nan 8.270 nan 0.000 0.477 49 Q N 0.815 120.768 119.800 0.255 0.000 2.245 49 Q HA 0.442 4.772 4.340 -0.016 0.000 0.256 49 Q C -0.270 175.906 176.000 0.292 0.000 0.942 49 Q CA -0.909 55.084 55.803 0.315 0.000 0.896 49 Q CB 2.533 31.543 28.738 0.454 0.000 1.272 49 Q HN 0.168 nan 8.270 nan 0.000 0.442 50 V N 3.224 123.267 119.914 0.215 0.000 2.432 50 V HA 0.026 4.136 4.120 -0.016 0.000 0.271 50 V C 0.734 176.873 176.094 0.074 0.000 1.046 50 V CA 0.051 62.401 62.300 0.084 0.000 0.945 50 V CB 1.075 32.948 31.823 0.083 0.000 0.992 50 V HN 0.751 nan 8.190 nan 0.000 0.471 51 V N 5.654 125.532 119.914 -0.060 0.000 2.685 51 V HA 0.223 4.333 4.120 -0.016 0.000 0.244 51 V C 0.498 176.604 176.094 0.020 0.000 1.054 51 V CA 1.052 63.230 62.300 -0.203 0.000 1.076 51 V CB 0.214 31.797 31.823 -0.400 0.000 0.725 51 V HN 0.602 nan 8.190 nan 0.000 0.467 52 I N -0.282 120.349 120.570 0.102 0.000 2.722 52 I HA 0.503 4.663 4.170 -0.016 0.000 0.295 52 I C -1.294 174.903 176.117 0.134 0.000 1.161 52 I CA -0.343 61.053 61.300 0.160 0.000 1.032 52 I CB 2.005 40.173 38.000 0.280 0.000 1.244 52 I HN 0.169 nan 8.210 nan 0.000 0.421 53 H N 4.139 123.240 119.070 0.051 0.000 3.093 53 H HA 0.149 4.695 4.556 -0.015 0.000 0.311 53 H C 0.647 175.996 175.328 0.035 0.000 1.294 53 H CA 0.065 56.118 56.048 0.010 0.000 1.628 53 H CB 1.427 31.176 29.762 -0.021 0.000 1.874 53 H HN 0.663 nan 8.280 nan 0.000 0.574 54 S N 1.408 117.195 115.700 0.146 0.000 2.419 54 S HA -0.096 4.364 4.470 -0.016 0.000 0.233 54 S C 2.114 176.833 174.600 0.199 0.000 1.016 54 S CA 1.240 59.531 58.200 0.152 0.000 0.974 54 S CB -0.147 63.114 63.200 0.101 0.000 0.786 54 S HN 0.589 nan 8.310 nan 0.000 0.492 55 G N 0.827 109.820 108.800 0.322 0.000 2.402 55 G HA2 0.011 3.962 3.960 -0.016 0.000 0.216 55 G HA3 0.011 3.962 3.960 -0.016 0.000 0.216 55 G C 0.179 175.180 174.900 0.169 0.000 1.162 55 G CA 0.915 46.181 45.100 0.276 0.000 0.777 55 G HN 0.610 nan 8.290 nan 0.000 0.539 56 D N -1.299 119.162 120.400 0.101 0.000 2.337 56 D HA 0.238 4.869 4.640 -0.016 0.000 0.238 56 D C -1.650 174.585 176.300 -0.108 0.000 1.331 56 D CA -1.565 52.383 54.000 -0.086 0.000 0.967 56 D CB 1.642 42.326 40.800 -0.193 0.000 1.382 56 D HN -0.042 nan 8.370 nan 0.000 0.549 57 P HA -0.233 nan 4.420 nan 0.000 0.218 57 P C 1.033 178.340 177.300 0.012 0.000 1.146 57 P CA 1.071 64.196 63.100 0.042 0.000 0.820 57 P CB 0.082 31.815 31.700 0.055 0.000 0.778 58 K N 0.154 120.541 120.400 -0.021 0.000 2.442 58 K HA -0.027 4.284 4.320 -0.016 0.000 0.198 58 K C 1.872 178.456 176.600 -0.027 0.000 1.042 58 K CA 0.714 56.991 56.287 -0.016 0.000 0.958 58 K CB -0.730 31.759 32.500 -0.019 0.000 0.766 58 K HN 0.207 nan 8.250 nan 0.000 0.474 59 L N 1.645 122.822 121.223 -0.077 0.000 2.492 59 L HA 0.071 4.402 4.340 -0.016 0.000 0.223 59 L C 0.561 177.447 176.870 0.026 0.000 1.132 59 L CA -0.307 54.489 54.840 -0.073 0.000 0.850 59 L CB 0.037 41.948 42.059 -0.248 0.000 0.966 59 L HN -0.055 nan 8.230 nan 0.000 0.454 60 V N 1.196 121.146 119.914 0.060 0.000 2.673 60 V HA -0.123 3.987 4.120 -0.016 0.000 0.303 60 V C 0.675 176.846 176.094 0.129 0.000 1.046 60 V CA 0.114 62.484 62.300 0.117 0.000 1.126 60 V CB 0.601 32.498 31.823 0.124 0.000 0.934 60 V HN 0.206 nan 8.190 nan 0.000 0.487 61 D N 4.876 125.392 120.400 0.192 0.000 2.414 61 D HA 0.000 4.631 4.640 -0.016 0.000 0.242 61 D C 1.247 177.634 176.300 0.146 0.000 1.129 61 D CA -0.544 53.569 54.000 0.189 0.000 0.885 61 D CB 1.008 41.983 40.800 0.291 0.000 1.198 61 D HN 0.649 nan 8.370 nan 0.000 0.437 62 K N 5.083 125.528 120.400 0.075 0.000 2.160 62 K HA -0.254 4.056 4.320 -0.016 0.000 0.206 62 K C 1.659 178.246 176.600 -0.021 0.000 1.047 62 K CA 1.109 57.413 56.287 0.030 0.000 0.930 62 K CB -0.482 32.024 32.500 0.010 0.000 0.720 62 K HN 0.471 nan 8.250 nan 0.000 0.450 63 R N -0.367 120.085 120.500 -0.078 0.000 2.237 63 R HA -0.046 4.285 4.340 -0.016 0.000 0.219 63 R C 0.900 176.899 176.300 -0.502 0.000 1.080 63 R CA 1.054 56.974 56.100 -0.301 0.000 0.995 63 R CB -0.063 30.000 30.300 -0.396 0.000 0.875 63 R HN 0.228 nan 8.270 nan 0.000 0.462 64 F N -0.222 119.732 119.950 0.007 0.000 2.746 64 F HA 0.354 4.872 4.527 -0.015 0.000 0.313 64 F C 0.445 176.254 175.800 0.016 0.000 1.095 64 F CA -0.500 57.506 58.000 0.010 0.000 1.224 64 F CB 0.241 39.263 39.000 0.036 0.000 1.060 64 F HN -0.285 nan 8.300 nan 0.000 0.584 65 R N 0.713 121.305 120.500 0.154 0.000 2.504 65 R HA 0.197 4.528 4.340 -0.016 0.000 0.291 65 R C 1.406 177.750 176.300 0.073 0.000 0.974 65 R CA 1.179 57.341 56.100 0.104 0.000 1.077 65 R CB -0.319 30.022 30.300 0.067 0.000 0.926 65 R HN 0.478 nan 8.270 nan 0.000 0.407 66 G N 2.834 111.675 108.800 0.070 0.000 2.189 66 G HA2 -0.357 3.594 3.960 -0.016 0.000 0.267 66 G HA3 -0.357 3.594 3.960 -0.016 0.000 0.267 66 G C 0.827 175.755 174.900 0.046 0.000 0.975 66 G CA 0.578 45.707 45.100 0.048 0.000 0.644 66 G HN 0.663 nan 8.290 nan 0.000 0.537 67 R N -0.176 120.368 120.500 0.072 0.000 2.404 67 R HA 0.579 4.910 4.340 -0.016 0.000 0.237 67 R C 0.850 177.193 176.300 0.072 0.000 0.907 67 R CA 0.749 56.888 56.100 0.065 0.000 1.063 67 R CB 0.856 31.197 30.300 0.068 0.000 1.134 67 R HN 0.615 nan 8.270 nan 0.000 0.529 68 A N 1.880 124.749 122.820 0.082 0.000 2.454 68 A HA 0.568 4.879 4.320 -0.016 0.000 0.302 68 A C -1.155 176.443 177.584 0.023 0.000 1.079 68 A CA -0.666 51.392 52.037 0.035 0.000 0.731 68 A CB 1.410 20.432 19.000 0.037 0.000 1.299 68 A HN 0.197 nan 8.150 nan 0.000 0.413 69 E N 1.053 121.246 120.200 -0.012 0.000 2.375 69 E HA 0.450 4.790 4.350 -0.016 0.000 0.280 69 E C -1.732 174.873 176.600 0.009 0.000 0.972 69 E CA -0.958 55.451 56.400 0.015 0.000 0.782 69 E CB 1.353 31.064 29.700 0.019 0.000 1.229 69 E HN 0.463 nan 8.360 nan 0.000 0.439 70 L N 2.601 123.862 121.223 0.064 0.000 2.410 70 L HA 0.190 4.521 4.340 -0.016 0.000 0.273 70 L C 0.252 177.155 176.870 0.055 0.000 1.144 70 L CA 0.187 55.087 54.840 0.100 0.000 0.863 70 L CB 0.580 42.733 42.059 0.157 0.000 1.140 70 L HN 0.758 nan 8.230 nan 0.000 0.463 71 M N 4.035 123.657 119.600 0.037 0.000 2.313 71 M HA 0.346 4.816 4.480 -0.016 0.000 0.273 71 M C 0.681 176.990 176.300 0.014 0.000 1.049 71 M CA 0.004 55.312 55.300 0.012 0.000 1.004 71 M CB -0.201 32.393 32.600 -0.010 0.000 1.461 71 M HN 0.634 nan 8.290 nan 0.000 0.514 72 G N 1.196 110.020 108.800 0.041 0.000 2.389 72 G HA2 0.277 4.228 3.960 -0.016 0.000 0.317 72 G HA3 0.277 4.228 3.960 -0.016 0.000 0.317 72 G C -0.482 174.444 174.900 0.044 0.000 1.137 72 G CA -0.413 44.709 45.100 0.037 0.000 0.870 72 G HN 0.258 nan 8.290 nan 0.000 0.496 73 N N 2.563 121.268 118.700 0.007 0.000 2.414 73 N HA 0.046 4.777 4.740 -0.016 0.000 0.256 73 N C 1.475 177.050 175.510 0.109 0.000 1.029 73 N CA -0.658 52.390 53.050 -0.004 0.000 0.948 73 N CB 1.029 39.394 38.487 -0.202 0.000 1.102 73 N HN 0.210 nan 8.380 nan 0.000 0.496 74 M N 2.561 122.266 119.600 0.175 0.000 2.149 74 M HA -0.158 4.313 4.480 -0.016 0.000 0.261 74 M C 0.763 177.219 176.300 0.260 0.000 1.064 74 M CA 1.550 57.035 55.300 0.308 0.000 1.102 74 M CB -0.882 31.878 32.600 0.267 0.000 1.369 74 M HN 0.506 nan 8.290 nan 0.000 0.408 75 D N -0.868 119.656 120.400 0.207 0.000 2.178 75 D HA -0.125 4.506 4.640 -0.016 0.000 0.201 75 D C 1.305 177.719 176.300 0.191 0.000 0.980 75 D CA 1.087 55.215 54.000 0.213 0.000 0.842 75 D CB -0.165 40.787 40.800 0.253 0.000 0.948 75 D HN 0.559 nan 8.370 nan 0.000 0.472 76 H N -0.299 118.737 119.070 -0.056 0.000 2.519 76 H HA 0.226 4.774 4.556 -0.013 0.000 0.289 76 H C -0.002 175.183 175.328 -0.240 0.000 1.040 76 H CA -0.214 55.761 56.048 -0.122 0.000 1.165 76 H CB 0.308 30.021 29.762 -0.081 0.000 1.462 76 H HN -0.043 nan 8.280 nan 0.000 0.555 77 K N 0.637 120.881 120.400 -0.260 0.000 3.035 77 K HA -0.147 4.163 4.320 -0.016 0.000 0.262 77 K C -0.949 175.313 176.600 -0.564 0.000 1.024 77 K CA 0.131 55.893 56.287 -0.874 0.000 0.748 77 K CB -1.205 30.742 32.500 -0.922 0.000 1.247 77 K HN 0.063 nan 8.250 nan 0.000 0.482 78 V N 0.022 119.872 119.914 -0.107 0.000 2.555 78 V HA 0.269 4.379 4.120 -0.016 0.000 0.302 78 V C 0.938 177.108 176.094 0.126 0.000 1.038 78 V CA -0.447 61.858 62.300 0.008 0.000 0.887 78 V CB 1.646 33.468 31.823 -0.001 0.000 0.991 78 V HN 0.485 nan 8.190 nan 0.000 0.434 79 c N 0.759 119.371 118.600 0.019 0.000 3.098 79 c HA 0.390 4.951 4.570 -0.016 0.000 0.265 79 c C 0.477 174.596 174.090 0.049 0.000 1.572 79 c CA -1.314 54.905 56.329 -0.183 0.000 1.788 79 c CB -1.776 40.067 42.510 -1.112 0.000 2.982 79 c HN 0.770 nan 8.230 nan 0.000 0.532 80 N N 2.303 121.044 118.700 0.069 0.000 2.219 80 N HA 0.202 4.932 4.740 -0.016 0.000 0.263 80 N C -0.725 174.808 175.510 0.039 0.000 1.269 80 N CA 0.569 53.655 53.050 0.060 0.000 0.831 80 N CB 0.380 38.872 38.487 0.008 0.000 1.059 80 N HN 0.607 nan 8.380 nan 0.000 0.475 81 L N 2.929 124.074 121.223 -0.130 0.000 2.313 81 L HA 0.520 4.851 4.340 -0.016 0.000 0.283 81 L C -1.163 175.530 176.870 -0.295 0.000 1.013 81 L CA -0.875 53.749 54.840 -0.359 0.000 0.816 81 L CB 1.311 42.728 42.059 -1.070 0.000 1.236 81 L HN 0.426 nan 8.230 nan 0.000 0.419 82 L N 6.009 127.113 121.223 -0.199 0.000 2.296 82 L HA 0.598 4.929 4.340 -0.016 0.000 0.286 82 L C -1.449 175.329 176.870 -0.153 0.000 1.023 82 L CA -0.079 54.670 54.840 -0.152 0.000 0.812 82 L CB 1.180 43.189 42.059 -0.084 0.000 1.223 82 L HN 0.604 nan 8.230 nan 0.000 0.421 83 L N 5.416 126.545 121.223 -0.158 0.000 2.313 83 L HA 0.540 4.870 4.340 -0.016 0.000 0.283 83 L C -0.305 176.530 176.870 -0.059 0.000 1.013 83 L CA -0.728 54.046 54.840 -0.110 0.000 0.816 83 L CB 1.592 43.555 42.059 -0.160 0.000 1.236 83 L HN 0.621 nan 8.230 nan 0.000 0.419 84 K N 1.694 122.081 120.400 -0.021 0.000 2.166 84 K HA 0.362 4.672 4.320 -0.016 0.000 0.245 84 K C -0.707 175.888 176.600 -0.010 0.000 0.967 84 K CA -0.810 55.468 56.287 -0.015 0.000 0.863 84 K CB 0.926 33.422 32.500 -0.007 0.000 1.107 84 K HN 0.442 nan 8.250 nan 0.000 0.436 85 D N 1.261 121.652 120.400 -0.015 0.000 2.697 85 D HA -0.197 4.433 4.640 -0.016 0.000 0.235 85 D C -0.576 175.713 176.300 -0.019 0.000 1.167 85 D CA 0.705 54.695 54.000 -0.017 0.000 0.656 85 D CB -1.434 39.356 40.800 -0.017 0.000 1.025 85 D HN 0.383 nan 8.370 nan 0.000 0.419 86 L N -0.508 120.704 121.223 -0.018 0.000 2.543 86 L HA -0.036 4.295 4.340 -0.016 0.000 0.285 86 L C 1.290 178.150 176.870 -0.016 0.000 1.236 86 L CA 0.929 55.760 54.840 -0.015 0.000 0.871 86 L CB 0.237 42.287 42.059 -0.016 0.000 1.121 86 L HN -0.027 nan 8.230 nan 0.000 0.501 87 K N 3.210 123.600 120.400 -0.016 0.000 2.385 87 K HA 0.343 4.654 4.320 -0.016 0.000 0.248 87 K C -1.930 174.671 176.600 0.003 0.000 0.955 87 K CA -1.622 54.654 56.287 -0.018 0.000 0.816 87 K CB 1.837 34.310 32.500 -0.046 0.000 1.250 87 K HN 0.090 nan 8.250 nan 0.000 0.434 88 P HA -0.177 nan 4.420 nan 0.000 0.217 88 P C 0.167 177.496 177.300 0.048 0.000 1.148 88 P CA 1.240 64.359 63.100 0.031 0.000 0.828 88 P CB 0.290 32.005 31.700 0.025 0.000 0.783 89 E N -0.753 119.461 120.200 0.023 0.000 2.396 89 E HA -0.147 4.194 4.350 -0.016 0.000 0.200 89 E C 1.182 177.800 176.600 0.031 0.000 1.023 89 E CA 0.848 57.265 56.400 0.029 0.000 0.857 89 E CB -0.891 28.793 29.700 -0.026 0.000 0.775 89 E HN 0.342 nan 8.360 nan 0.000 0.525 90 D N -0.299 120.122 120.400 0.035 0.000 2.355 90 D HA 0.033 4.664 4.640 -0.016 0.000 0.218 90 D C -0.051 176.422 176.300 0.288 0.000 1.004 90 D CA 0.244 54.291 54.000 0.078 0.000 0.880 90 D CB 0.109 40.972 40.800 0.105 0.000 0.911 90 D HN -0.034 nan 8.370 nan 0.000 0.528 91 S N 0.192 116.045 115.700 0.256 0.000 2.560 91 S HA 0.480 4.940 4.470 -0.016 0.000 0.284 91 S C 0.815 175.681 174.600 0.444 0.000 1.327 91 S CA 0.175 58.555 58.200 0.299 0.000 1.055 91 S CB 1.443 64.754 63.200 0.185 0.000 0.868 91 S HN 0.438 nan 8.310 nan 0.000 0.506 92 G N 1.733 110.799 108.800 0.443 0.000 2.350 92 G HA2 0.271 4.221 3.960 -0.016 0.000 0.276 92 G HA3 0.271 4.221 3.960 -0.016 0.000 0.276 92 G C -1.271 173.807 174.900 0.297 0.000 1.313 92 G CA -0.904 44.390 45.100 0.324 0.000 0.903 92 G HN 0.628 nan 8.290 nan 0.000 0.490 93 T N 0.722 115.305 114.554 0.048 0.000 2.795 93 T HA 0.637 4.978 4.350 -0.016 0.000 0.282 93 T C -1.324 173.391 174.700 0.025 0.000 0.980 93 T CA 0.160 62.331 62.100 0.117 0.000 1.012 93 T CB 0.975 69.873 68.868 0.049 0.000 0.936 93 T HN 0.384 nan 8.240 nan 0.000 0.457 94 Y N 2.273 122.735 120.300 0.269 0.000 2.341 94 Y HA 0.497 5.038 4.550 -0.016 0.000 0.338 94 Y C 0.215 176.425 175.900 0.517 0.000 0.965 94 Y CA -1.145 57.190 58.100 0.392 0.000 1.108 94 Y CB 1.458 40.073 38.460 0.258 0.000 1.180 94 Y HN 0.584 nan 8.280 nan 0.000 0.458 95 N N 2.368 121.435 118.700 0.612 0.000 2.258 95 N HA 0.392 5.122 4.740 -0.016 0.000 0.299 95 N C -1.659 173.977 175.510 0.210 0.000 1.047 95 N CA -0.658 52.609 53.050 0.361 0.000 0.814 95 N CB 1.667 40.207 38.487 0.088 0.000 1.413 95 N HN 0.410 nan 8.380 nan 0.000 0.478 96 F N 1.773 121.477 119.950 -0.410 0.000 2.397 96 F HA 0.583 5.100 4.527 -0.017 0.000 0.331 96 F C 0.142 175.768 175.800 -0.291 0.000 1.090 96 F CA -0.617 56.875 58.000 -0.847 0.000 1.065 96 F CB 0.917 39.087 39.000 -1.384 0.000 1.184 96 F HN 0.327 nan 8.300 nan 0.000 0.499 97 R N 5.548 125.277 120.500 -1.285 0.000 2.673 97 R HA 0.559 4.889 4.340 -0.016 0.000 0.281 97 R C -2.100 173.522 176.300 -1.130 0.000 0.991 97 R CA -0.632 54.970 56.100 -0.831 0.000 0.896 97 R CB 1.556 31.656 30.300 -0.335 0.000 1.201 97 R HN 0.645 nan 8.270 nan 0.000 0.457 98 F N 0.021 119.534 119.950 -0.729 0.000 2.576 98 F HA 0.610 5.126 4.527 -0.018 0.000 0.313 98 F C -1.279 174.393 175.800 -0.213 0.000 1.078 98 F CA -1.000 56.681 58.000 -0.532 0.000 0.921 98 F CB 1.842 40.520 39.000 -0.536 0.000 1.232 98 F HN 0.419 nan 8.300 nan 0.000 0.459 99 E N 3.509 123.644 120.200 -0.107 0.000 2.246 99 E HA 0.479 4.819 4.350 -0.016 0.000 0.266 99 E C -0.214 176.394 176.600 0.014 0.000 0.880 99 E CA -0.514 55.826 56.400 -0.100 0.000 0.762 99 E CB 2.898 32.537 29.700 -0.102 0.000 1.180 99 E HN 0.752 nan 8.360 nan 0.000 0.416 100 I N 0.753 121.341 120.570 0.031 0.000 2.962 100 I HA 0.093 4.254 4.170 -0.016 0.000 0.246 100 I C 0.748 176.883 176.117 0.030 0.000 1.091 100 I CA 0.245 61.569 61.300 0.041 0.000 1.469 100 I CB 0.585 38.597 38.000 0.020 0.000 1.324 100 I HN 0.469 nan 8.210 nan 0.000 0.461 101 S N -0.651 115.069 115.700 0.033 0.000 2.597 101 S HA 0.236 4.697 4.470 -0.016 0.000 0.274 101 S C -1.121 173.492 174.600 0.022 0.000 1.132 101 S CA -0.709 57.506 58.200 0.025 0.000 0.835 101 S CB 1.050 64.270 63.200 0.033 0.000 1.092 101 S HN 0.413 nan 8.310 nan 0.000 0.457 102 D N 1.926 122.331 120.400 0.008 0.000 3.574 102 D HA -0.235 4.396 4.640 -0.016 0.000 0.153 102 D C 1.303 177.589 176.300 -0.024 0.000 0.965 102 D CA 2.250 56.250 54.000 -0.001 0.000 1.047 102 D CB -1.676 39.133 40.800 0.015 0.000 0.492 102 D HN 1.244 nan 8.370 nan 0.000 0.492 103 S N 0.036 115.721 115.700 -0.024 0.000 2.603 103 S HA -0.008 4.452 4.470 -0.016 0.000 0.220 103 S C 0.618 175.152 174.600 -0.110 0.000 0.967 103 S CA 0.072 58.230 58.200 -0.070 0.000 0.920 103 S CB -0.128 63.037 63.200 -0.058 0.000 0.773 103 S HN 0.322 nan 8.310 nan 0.000 0.529 104 N N 3.783 122.472 118.700 -0.019 0.000 2.968 104 N HA 0.224 4.955 4.740 -0.016 0.000 0.271 104 N C -0.380 175.110 175.510 -0.033 0.000 1.174 104 N CA 0.049 53.134 53.050 0.058 0.000 1.096 104 N CB 0.245 38.939 38.487 0.346 0.000 1.403 104 N HN 0.575 nan 8.380 nan 0.000 0.522 105 R N 0.564 120.889 120.500 -0.291 0.000 2.774 105 R HA 0.477 4.808 4.340 -0.016 0.000 0.272 105 R C -1.120 174.910 176.300 -0.449 0.000 1.000 105 R CA -0.814 55.087 56.100 -0.331 0.000 0.906 105 R CB 2.373 32.524 30.300 -0.248 0.000 1.227 105 R HN 0.248 nan 8.270 nan 0.000 0.468 106 W N 3.012 123.829 121.300 -0.805 0.000 3.326 106 W HA 0.310 4.964 4.660 -0.011 0.000 0.333 106 W C -2.053 174.156 176.519 -0.518 0.000 1.108 106 W CA -0.832 56.102 57.345 -0.685 0.000 1.245 106 W CB 1.814 30.879 29.460 -0.658 0.000 1.331 106 W HN 0.474 nan 8.180 nan 0.000 0.464 107 L N 6.414 127.193 121.223 -0.739 0.000 2.287 107 L HA 0.367 4.697 4.340 -0.016 0.000 0.287 107 L C -0.243 176.282 176.870 -0.575 0.000 1.022 107 L CA 0.195 54.696 54.840 -0.565 0.000 0.814 107 L CB 0.960 42.655 42.059 -0.607 0.000 1.217 107 L HN 0.372 nan 8.230 nan 0.000 0.420 108 D N 3.095 123.389 120.400 -0.176 0.000 2.371 108 D HA 0.088 4.719 4.640 -0.016 0.000 0.256 108 D C 1.076 177.305 176.300 -0.119 0.000 1.193 108 D CA 0.293 54.308 54.000 0.024 0.000 0.881 108 D CB 1.317 42.257 40.800 0.234 0.000 1.143 108 D HN 0.448 nan 8.370 nan 0.000 0.473 109 V N 1.782 121.621 119.914 -0.126 0.000 3.235 109 V HA 0.021 4.132 4.120 -0.016 0.000 0.259 109 V C 1.756 177.832 176.094 -0.030 0.000 1.133 109 V CA 0.754 62.970 62.300 -0.140 0.000 1.128 109 V CB -0.499 31.227 31.823 -0.162 0.000 0.757 109 V HN 0.378 nan 8.190 nan 0.000 0.469 110 K N 1.672 122.099 120.400 0.045 0.000 1.980 110 K HA 0.383 4.694 4.320 -0.016 0.000 0.208 110 K C 1.333 178.000 176.600 0.111 0.000 1.043 110 K CA 0.979 57.316 56.287 0.082 0.000 0.938 110 K CB -0.770 31.799 32.500 0.115 0.000 0.724 110 K HN 0.777 nan 8.250 nan 0.000 0.438 111 G N 0.418 109.314 108.800 0.160 0.000 2.877 111 G HA2 -0.229 3.722 3.960 -0.016 0.000 0.279 111 G HA3 -0.229 3.722 3.960 -0.016 0.000 0.279 111 G C -0.613 174.437 174.900 0.249 0.000 1.431 111 G CA -0.379 44.863 45.100 0.237 0.000 0.883 111 G HN 0.214 nan 8.290 nan 0.000 0.547 112 T N 1.113 115.862 114.554 0.325 0.000 2.779 112 T HA 0.620 4.961 4.350 -0.016 0.000 0.280 112 T C 0.265 175.126 174.700 0.270 0.000 0.987 112 T CA 0.077 62.333 62.100 0.261 0.000 0.966 112 T CB 1.502 70.514 68.868 0.242 0.000 0.933 112 T HN 0.739 nan 8.240 nan 0.000 0.442 113 T N 3.434 118.106 114.554 0.196 0.000 2.728 113 T HA 0.404 4.744 4.350 -0.016 0.000 0.296 113 T C 0.115 174.922 174.700 0.179 0.000 0.940 113 T CA -0.361 61.857 62.100 0.198 0.000 1.013 113 T CB 0.465 69.416 68.868 0.138 0.000 0.912 113 T HN 0.288 nan 8.240 nan 0.000 0.484 114 V N 4.390 124.449 119.914 0.243 0.000 2.427 114 V HA 0.430 4.541 4.120 -0.016 0.000 0.286 114 V C 0.409 176.602 176.094 0.165 0.000 1.034 114 V CA -0.532 61.867 62.300 0.165 0.000 0.893 114 V CB 1.818 33.721 31.823 0.133 0.000 0.982 114 V HN 0.902 nan 8.190 nan 0.000 0.452 115 T N 4.532 119.146 114.554 0.100 0.000 2.864 115 T HA 0.420 4.760 4.350 -0.016 0.000 0.310 115 T C -0.414 174.324 174.700 0.062 0.000 1.040 115 T CA -0.283 61.870 62.100 0.089 0.000 0.977 115 T CB 1.208 70.117 68.868 0.069 0.000 0.976 115 T HN 0.319 nan 8.240 nan 0.000 0.459 116 V N 5.043 124.999 119.914 0.069 0.000 2.364 116 V HA 0.538 4.649 4.120 -0.016 0.000 0.272 116 V C 0.768 176.884 176.094 0.037 0.000 1.036 116 V CA -0.683 61.643 62.300 0.043 0.000 0.880 116 V CB 1.017 32.866 31.823 0.043 0.000 0.991 116 V HN 1.026 nan 8.190 nan 0.000 0.460 117 T N 0.299 114.868 114.554 0.025 0.000 2.918 117 T HA 0.338 4.678 4.350 -0.016 0.000 0.286 117 T C 0.366 175.075 174.700 0.014 0.000 1.026 117 T CA -0.473 61.640 62.100 0.021 0.000 1.031 117 T CB 1.765 70.645 68.868 0.019 0.000 1.046 117 T HN 0.495 nan 8.240 nan 0.000 0.479 118 T N 0.563 115.124 114.554 0.012 0.000 3.284 118 T HA 0.539 4.879 4.350 -0.016 0.000 0.249 118 T C -0.009 174.694 174.700 0.006 0.000 0.944 118 T CA 0.729 62.834 62.100 0.008 0.000 0.919 118 T CB -1.774 67.098 68.868 0.007 0.000 1.089 118 T HN 1.066 nan 8.240 nan 0.000 0.576 119 D N 0.000 120.404 120.400 0.007 0.000 6.856 119 D HA 0.000 4.631 4.640 -0.016 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