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 2a9m_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESXGG NLVQPGGSLR LScAASGXFT FGSXXXXXFS MSWVRQAPGG DATA SEQUENCE GLEWVAGLSA RXXXSSLTHY ADSVKGRFTI SRDNAKNSVY LQMNSLRVED DATA SEQUENCE TAVYYcARRS YDSSGYXXXX XXXXXXXXWG HFYSYMDVWG QGTLVTVS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.027 176.000 0.045 0.000 1.003 1 Q CA 0.000 55.818 55.803 0.026 0.000 1.022 1 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 2 V N 1.740 121.684 119.914 0.050 0.000 2.432 2 V HA 0.708 4.828 4.120 0.000 0.000 0.271 2 V C -0.343 175.787 176.094 0.061 0.000 1.046 2 V CA 0.681 63.045 62.300 0.107 0.000 0.945 2 V CB 0.257 32.079 31.823 -0.002 0.000 0.992 2 V HN 1.222 nan 8.190 nan 0.000 0.471 3 Q N 4.820 124.690 119.800 0.117 0.000 2.590 3 Q HA 0.720 5.060 4.340 0.000 0.000 0.295 3 Q C -2.000 174.004 176.000 0.007 0.000 0.973 3 Q CA -1.184 54.645 55.803 0.042 0.000 0.768 3 Q CB 2.604 31.349 28.738 0.012 0.000 1.479 3 Q HN 0.710 nan 8.270 nan 0.000 0.419 4 L N 1.741 122.934 121.223 -0.049 0.000 2.333 4 L HA 0.685 5.025 4.340 0.000 0.000 0.280 4 L C -0.636 176.202 176.870 -0.053 0.000 1.004 4 L CA -1.226 53.539 54.840 -0.124 0.000 0.820 4 L CB 2.098 44.057 42.059 -0.165 0.000 1.247 4 L HN 0.620 nan 8.230 nan 0.000 0.416 5 V N -0.147 119.733 119.914 -0.058 0.000 2.448 5 V HA 0.566 4.686 4.120 0.000 0.000 0.295 5 V C -0.299 175.802 176.094 0.012 0.000 1.025 5 V CA -0.643 61.653 62.300 -0.007 0.000 0.859 5 V CB 1.561 33.379 31.823 -0.007 0.000 0.988 5 V HN 0.757 nan 8.190 nan 0.000 0.431 6 E N 2.724 122.954 120.200 0.051 0.000 2.280 6 E HA 0.770 5.120 4.350 0.000 0.000 0.264 6 E C -0.353 176.299 176.600 0.087 0.000 1.064 6 E CA -0.516 55.941 56.400 0.094 0.000 0.900 6 E CB 1.929 31.712 29.700 0.137 0.000 1.123 6 E HN 0.859 nan 8.360 nan 0.000 0.418 10 G N 0.398 109.190 108.800 -0.012 0.000 2.178 10 G HA2 0.354 4.314 3.960 0.000 0.000 0.244 10 G HA3 0.354 4.314 3.960 0.000 0.000 0.244 10 G C -0.216 174.670 174.900 -0.023 0.000 1.213 10 G CA 0.801 45.888 45.100 -0.021 0.000 0.912 10 G HN 0.505 nan 8.290 nan 0.000 0.474 11 N N 0.401 119.079 118.700 -0.037 0.000 2.825 11 N HA 0.376 5.116 4.740 0.000 0.000 0.253 11 N C -1.294 174.200 175.510 -0.026 0.000 1.426 11 N CA -1.029 52.002 53.050 -0.031 0.000 0.851 11 N CB 1.524 39.985 38.487 -0.044 0.000 1.470 11 N HN 0.361 nan 8.380 nan 0.000 0.517 12 L N 3.233 124.445 121.223 -0.018 0.000 2.292 12 L HA 0.636 4.976 4.340 0.000 0.000 0.284 12 L C -0.840 176.017 176.870 -0.022 0.000 1.065 12 L CA -0.285 54.548 54.840 -0.013 0.000 0.806 12 L CB 0.696 42.752 42.059 -0.005 0.000 1.175 12 L HN 0.469 nan 8.230 nan 0.000 0.431 13 V N 2.751 122.653 119.914 -0.021 0.000 2.962 13 V HA 0.565 4.685 4.120 0.000 0.000 0.313 13 V C -0.487 175.598 176.094 -0.013 0.000 1.099 13 V CA -0.950 61.335 62.300 -0.025 0.000 0.971 13 V CB 1.968 33.766 31.823 -0.042 0.000 1.028 13 V HN 0.811 nan 8.190 nan 0.000 0.430 14 Q N 2.801 122.592 119.800 -0.014 0.000 2.368 14 Q HA 0.515 4.855 4.340 0.000 0.000 0.237 14 Q C -2.552 173.445 176.000 -0.006 0.000 0.987 14 Q CA -1.520 54.278 55.803 -0.007 0.000 0.896 14 Q CB 0.653 29.386 28.738 -0.008 0.000 1.241 14 Q HN 0.665 nan 8.270 nan 0.000 0.485 15 P HA 0.051 nan 4.420 nan 0.000 0.264 15 P C 0.215 177.515 177.300 -0.001 0.000 1.193 15 P CA 1.190 64.293 63.100 0.004 0.000 0.763 15 P CB 0.488 32.192 31.700 0.006 0.000 0.810 16 G N 1.836 110.637 108.800 0.001 0.000 2.199 16 G HA2 -0.169 3.791 3.960 0.000 0.000 0.254 16 G HA3 -0.169 3.791 3.960 0.000 0.000 0.254 16 G C 0.649 175.542 174.900 -0.013 0.000 0.982 16 G CA -0.128 44.969 45.100 -0.004 0.000 0.632 16 G HN 0.882 nan 8.290 nan 0.000 0.529 17 G N -0.175 108.613 108.800 -0.018 0.000 2.621 17 G HA2 0.694 4.654 3.960 0.000 0.000 0.271 17 G HA3 0.694 4.654 3.960 0.000 0.000 0.271 17 G C 0.339 175.209 174.900 -0.050 0.000 1.236 17 G CA 0.968 46.048 45.100 -0.034 0.000 0.958 17 G HN 1.729 nan 8.290 nan 0.000 0.512 18 S N -1.568 114.088 115.700 -0.072 0.000 2.595 18 S HA 0.796 5.266 4.470 0.000 0.000 0.281 18 S C -1.048 173.472 174.600 -0.133 0.000 1.117 18 S CA -0.861 57.273 58.200 -0.109 0.000 0.873 18 S CB 2.099 65.239 63.200 -0.100 0.000 1.108 18 S HN 0.726 nan 8.310 nan 0.000 0.477 19 L N 0.700 121.808 121.223 -0.192 0.000 2.545 19 L HA 0.568 4.908 4.340 0.000 0.000 0.258 19 L C -1.177 175.539 176.870 -0.256 0.000 0.942 19 L CA -0.503 54.215 54.840 -0.203 0.000 0.855 19 L CB 2.370 44.295 42.059 -0.224 0.000 1.374 19 L HN 0.943 nan 8.230 nan 0.000 0.411 20 R N 4.024 124.407 120.500 -0.195 0.000 2.445 20 R HA 0.702 5.042 4.340 0.000 0.000 0.308 20 R C -1.597 174.628 176.300 -0.125 0.000 0.961 20 R CA -0.565 55.425 56.100 -0.182 0.000 0.862 20 R CB 1.338 31.558 30.300 -0.132 0.000 1.144 20 R HN 0.563 nan 8.270 nan 0.000 0.447 21 L N 3.011 124.131 121.223 -0.172 0.000 2.325 21 L HA 0.466 4.806 4.340 0.000 0.000 0.278 21 L C 0.034 177.008 176.870 0.173 0.000 1.023 21 L CA -0.814 53.985 54.840 -0.069 0.000 0.811 21 L CB 1.967 43.850 42.059 -0.292 0.000 1.249 21 L HN 0.730 nan 8.230 nan 0.000 0.431 22 S N 0.489 116.339 115.700 0.250 0.000 2.537 22 S HA 0.551 5.021 4.470 0.000 0.000 0.301 22 S C -0.725 174.006 174.600 0.217 0.000 1.092 22 S CA -0.780 57.519 58.200 0.165 0.000 1.048 22 S CB 1.895 65.154 63.200 0.098 0.000 1.053 22 S HN 0.696 nan 8.310 nan 0.000 0.501 23 c N 2.978 121.636 118.600 0.098 0.000 2.534 23 c HA 0.788 5.358 4.570 0.000 0.000 0.309 23 c C 0.147 174.251 174.090 0.023 0.000 1.072 23 c CA -0.188 56.173 56.329 0.054 0.000 1.441 23 c CB -0.869 41.614 42.510 -0.046 0.000 1.906 23 c HN 1.131 nan 8.230 nan 0.000 0.429 24 A N 4.507 127.293 122.820 -0.056 0.000 2.276 24 A HA 0.827 5.147 4.320 0.000 0.000 0.316 24 A C 0.272 177.712 177.584 -0.240 0.000 1.229 24 A CA 0.038 52.012 52.037 -0.106 0.000 0.851 24 A CB 0.782 19.734 19.000 -0.080 0.000 1.165 24 A HN 1.595 nan 8.150 nan 0.000 0.513 25 A N 2.140 124.723 122.820 -0.396 0.000 2.304 25 A HA 0.755 5.075 4.320 0.000 0.000 0.301 25 A C 0.435 177.719 177.584 -0.501 0.000 1.132 25 A CA 0.195 51.805 52.037 -0.711 0.000 0.819 25 A CB 0.390 18.574 19.000 -1.359 0.000 1.094 25 A HN 2.034 nan 8.150 nan 0.000 0.492 26 S N 0.587 116.026 115.700 -0.435 0.000 2.540 26 S HA 0.838 5.308 4.470 0.000 0.000 0.275 26 S C -0.022 174.504 174.600 -0.123 0.000 1.123 26 S CA 0.182 58.237 58.200 -0.241 0.000 0.907 26 S CB 1.073 64.207 63.200 -0.110 0.000 1.081 26 S HN 2.802 nan 8.310 nan 0.000 0.476 30 T N 3.274 117.974 114.554 0.243 0.000 2.729 30 T HA 0.203 4.553 4.350 0.000 0.000 0.296 30 T C 0.721 175.667 174.700 0.411 0.000 0.928 30 T CA -0.116 62.085 62.100 0.168 0.000 1.045 30 T CB 0.387 69.362 68.868 0.179 0.000 0.902 30 T HN 0.661 nan 8.240 nan 0.000 0.500 31 F N 2.462 122.407 119.950 -0.008 0.000 2.134 31 F HA -0.046 4.481 4.527 0.000 0.000 0.299 31 F C 2.453 178.416 175.800 0.271 0.000 1.097 31 F CA 0.565 58.662 58.000 0.162 0.000 1.264 31 F CB 0.033 38.995 39.000 -0.063 0.000 1.001 31 F HN 0.754 nan 8.300 nan 0.000 0.479 32 G N -0.366 108.610 108.800 0.295 0.000 2.501 32 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 32 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 32 G C 0.980 175.957 174.900 0.128 0.000 1.114 32 G CA 0.603 45.782 45.100 0.132 0.000 0.757 32 G HN 0.306 nan 8.290 nan 0.000 0.559 40 S N 1.618 117.431 115.700 0.189 0.000 2.593 40 S HA 0.779 5.249 4.470 0.000 0.000 0.269 40 S C -0.260 174.406 174.600 0.110 0.000 1.334 40 S CA 0.076 58.340 58.200 0.106 0.000 1.015 40 S CB 0.347 63.596 63.200 0.082 0.000 0.912 40 S HN 0.776 nan 8.310 nan 0.000 0.541 41 M N -0.473 119.152 119.600 0.041 0.000 2.682 41 M HA 0.805 5.285 4.480 0.000 0.000 0.272 41 M C -0.995 175.316 176.300 0.018 0.000 1.232 41 M CA -0.584 54.717 55.300 0.000 0.000 0.849 41 M CB 1.243 33.800 32.600 -0.072 0.000 1.695 41 M HN 0.261 nan 8.290 nan 0.000 0.481 42 S N -0.266 115.409 115.700 -0.041 0.000 2.595 42 S HA 0.796 5.266 4.470 0.000 0.000 0.281 42 S C -2.047 172.440 174.600 -0.187 0.000 1.117 42 S CA -0.580 57.651 58.200 0.052 0.000 0.873 42 S CB 1.101 64.492 63.200 0.318 0.000 1.108 42 S HN 0.695 nan 8.310 nan 0.000 0.477 43 W N 1.466 122.722 121.300 -0.074 0.000 2.391 43 W HA 0.639 5.299 4.660 0.000 0.000 0.311 43 W C -0.841 175.631 176.519 -0.078 0.000 1.087 43 W CA -0.495 56.833 57.345 -0.028 0.000 1.209 43 W CB 1.027 30.497 29.460 0.017 0.000 1.273 43 W HN 0.270 nan 8.180 nan 0.000 0.482 44 V N 4.948 125.033 119.914 0.285 0.000 2.540 44 V HA 0.549 4.669 4.120 0.000 0.000 0.302 44 V C 0.090 176.372 176.094 0.312 0.000 1.035 44 V CA -1.300 61.165 62.300 0.274 0.000 0.873 44 V CB 1.395 33.424 31.823 0.344 0.000 0.992 44 V HN 0.556 nan 8.190 nan 0.000 0.428 45 R N 4.020 124.588 120.500 0.112 0.000 2.787 45 R HA 0.716 5.056 4.340 0.000 0.000 0.271 45 R C -1.104 175.202 176.300 0.010 0.000 0.993 45 R CA -0.754 55.255 56.100 -0.153 0.000 0.993 45 R CB 2.221 32.142 30.300 -0.631 0.000 1.155 45 R HN 0.749 nan 8.270 nan 0.000 0.486 46 Q N 1.913 121.699 119.800 -0.024 0.000 2.294 46 Q HA 0.456 4.796 4.340 0.000 0.000 0.264 46 Q C -1.462 174.536 176.000 -0.004 0.000 0.992 46 Q CA -0.509 55.326 55.803 0.054 0.000 0.747 46 Q CB 2.036 30.881 28.738 0.179 0.000 1.262 46 Q HN 0.824 nan 8.270 nan 0.000 0.452 47 A N 4.525 127.342 122.820 -0.004 0.000 2.313 47 A HA 0.609 4.929 4.320 0.000 0.000 0.261 47 A C -2.307 175.291 177.584 0.024 0.000 1.090 47 A CA -1.212 50.828 52.037 0.005 0.000 0.807 47 A CB -0.141 18.864 19.000 0.009 0.000 1.055 47 A HN 0.607 nan 8.150 nan 0.000 0.492 48 P HA 0.224 nan 4.420 nan 0.000 0.263 48 P C 0.944 178.260 177.300 0.025 0.000 1.195 48 P CA 1.709 64.826 63.100 0.028 0.000 0.762 48 P CB 0.446 32.163 31.700 0.028 0.000 0.799 49 G N 2.136 110.952 108.800 0.026 0.000 2.189 49 G HA2 -0.195 3.765 3.960 0.000 0.000 0.267 49 G HA3 -0.195 3.765 3.960 0.000 0.000 0.267 49 G C 0.601 175.514 174.900 0.023 0.000 0.975 49 G CA 0.113 45.227 45.100 0.022 0.000 0.644 49 G HN 0.904 nan 8.290 nan 0.000 0.537 50 G N -0.710 108.106 108.800 0.027 0.000 2.511 50 G HA2 0.768 4.728 3.960 0.000 0.000 0.316 50 G HA3 0.768 4.728 3.960 0.000 0.000 0.316 50 G C 0.700 175.621 174.900 0.035 0.000 1.210 50 G CA 0.158 45.276 45.100 0.029 0.000 0.969 50 G HN 1.054 nan 8.290 nan 0.000 0.492 51 G N -1.503 107.321 108.800 0.039 0.000 2.543 51 G HA2 0.460 4.420 3.960 0.000 0.000 0.267 51 G HA3 0.460 4.420 3.960 0.000 0.000 0.267 51 G C -0.776 174.164 174.900 0.066 0.000 1.406 51 G CA -0.629 44.498 45.100 0.045 0.000 1.048 51 G HN 0.432 nan 8.290 nan 0.000 0.548 52 L N 0.410 121.680 121.223 0.079 0.000 2.326 52 L HA 0.432 4.772 4.340 0.000 0.000 0.278 52 L C 0.320 177.273 176.870 0.139 0.000 1.092 52 L CA -0.229 54.685 54.840 0.125 0.000 0.810 52 L CB 1.244 43.385 42.059 0.137 0.000 1.153 52 L HN 0.625 nan 8.230 nan 0.000 0.439 53 E N 2.726 123.019 120.200 0.157 0.000 2.241 53 E HA 0.114 4.464 4.350 0.000 0.000 0.263 53 E C -1.515 175.219 176.600 0.223 0.000 0.882 53 E CA -0.788 55.711 56.400 0.166 0.000 0.769 53 E CB 0.979 30.738 29.700 0.097 0.000 1.185 53 E HN 0.530 nan 8.360 nan 0.000 0.415 54 W N 5.198 126.558 121.300 0.100 0.000 2.210 54 W HA 0.162 4.822 4.660 0.000 0.000 0.330 54 W C -0.293 176.296 176.519 0.116 0.000 1.334 54 W CA 0.214 57.626 57.345 0.111 0.000 1.227 54 W CB 0.966 30.471 29.460 0.076 0.000 1.178 54 W HN 0.393 nan 8.180 nan 0.000 0.560 55 V N 4.162 123.633 119.914 -0.739 0.000 3.159 55 V HA 0.504 4.624 4.120 0.000 0.000 0.234 55 V C 0.485 175.978 176.094 -1.001 0.000 1.313 55 V CA 0.702 62.664 62.300 -0.563 0.000 1.271 55 V CB -0.050 31.736 31.823 -0.062 0.000 1.053 55 V HN 0.736 nan 8.190 nan 0.000 0.476 56 A N -1.303 120.770 122.820 -1.245 0.000 2.586 56 A HA 0.855 5.175 4.320 0.000 0.000 0.290 56 A C -0.519 176.892 177.584 -0.288 0.000 1.086 56 A CA 0.115 51.664 52.037 -0.813 0.000 0.665 56 A CB 1.334 20.216 19.000 -0.198 0.000 1.279 56 A HN 0.839 nan 8.150 nan 0.000 0.423 57 G N -0.990 107.838 108.800 0.047 0.000 2.576 57 G HA2 0.615 4.575 3.960 0.000 0.000 0.290 57 G HA3 0.615 4.575 3.960 0.000 0.000 0.290 57 G C -2.058 172.913 174.900 0.118 0.000 1.442 57 G CA -0.586 44.649 45.100 0.227 0.000 0.792 57 G HN 0.904 nan 8.290 nan 0.000 0.491 58 L N 1.070 122.343 121.223 0.082 0.000 2.362 58 L HA 0.605 4.945 4.340 0.000 0.000 0.271 58 L C 0.825 177.720 176.870 0.042 0.000 1.002 58 L CA -0.942 53.917 54.840 0.031 0.000 0.818 58 L CB 2.339 44.376 42.059 -0.037 0.000 1.298 58 L HN 0.752 nan 8.230 nan 0.000 0.420 59 S N 1.186 116.911 115.700 0.041 0.000 2.601 59 S HA 0.504 4.974 4.470 0.000 0.000 0.271 59 S C 0.909 175.517 174.600 0.014 0.000 1.305 59 S CA -0.133 58.089 58.200 0.036 0.000 1.022 59 S CB 1.737 64.955 63.200 0.029 0.000 0.940 59 S HN 0.729 nan 8.310 nan 0.000 0.525 60 A N 2.779 125.607 122.820 0.012 0.000 1.827 60 A HA -0.007 4.313 4.320 0.000 0.000 0.215 60 A C 1.602 179.181 177.584 -0.008 0.000 1.212 60 A CA 1.068 53.109 52.037 0.007 0.000 0.624 60 A CB -0.684 18.303 19.000 -0.023 0.000 0.853 60 A HN 0.851 nan 8.150 nan 0.000 0.450 66 S N 0.447 116.154 115.700 0.013 0.000 2.574 66 S HA 0.363 4.833 4.470 0.000 0.000 0.242 66 S C 0.046 174.665 174.600 0.031 0.000 0.982 66 S CA -0.274 57.938 58.200 0.020 0.000 0.977 66 S CB -0.436 62.780 63.200 0.027 0.000 0.814 66 S HN 0.394 nan 8.310 nan 0.000 0.464 67 L N 3.340 124.580 121.223 0.028 0.000 2.462 67 L HA 0.161 4.501 4.340 0.000 0.000 0.272 67 L C 0.952 177.849 176.870 0.045 0.000 1.166 67 L CA 0.080 54.943 54.840 0.038 0.000 0.880 67 L CB 0.591 42.666 42.059 0.028 0.000 1.142 67 L HN 0.236 nan 8.230 nan 0.000 0.473 68 T N 0.280 114.869 114.554 0.058 0.000 2.945 68 T HA 0.510 4.860 4.350 0.000 0.000 0.286 68 T C -0.546 174.198 174.700 0.074 0.000 1.025 68 T CA -0.705 61.396 62.100 0.002 0.000 1.039 68 T CB 2.004 70.859 68.868 -0.022 0.000 1.068 68 T HN 0.636 nan 8.240 nan 0.000 0.497 69 H N -0.268 118.679 119.070 -0.204 0.000 2.990 69 H HA 0.473 5.029 4.556 0.000 0.000 0.336 69 H C -1.814 173.350 175.328 -0.273 0.000 1.306 69 H CA -1.006 54.982 56.048 -0.099 0.000 1.118 69 H CB 2.014 31.878 29.762 0.169 0.000 1.856 69 H HN 0.728 nan 8.280 nan 0.000 0.538 70 Y N -0.457 119.756 120.300 -0.145 0.000 2.534 70 Y HA 0.498 5.048 4.550 0.000 0.000 0.345 70 Y C -0.014 175.797 175.900 -0.147 0.000 1.031 70 Y CA -0.754 57.221 58.100 -0.208 0.000 1.022 70 Y CB 1.800 40.156 38.460 -0.174 0.000 1.292 70 Y HN 0.692 nan 8.280 nan 0.000 0.459 71 A N 1.083 123.929 122.820 0.044 0.000 2.445 71 A HA 0.136 4.456 4.320 0.000 0.000 0.242 71 A C 0.660 178.255 177.584 0.017 0.000 1.075 71 A CA -0.162 51.967 52.037 0.154 0.000 0.777 71 A CB 0.112 19.177 19.000 0.109 0.000 1.013 71 A HN 0.893 nan 8.150 nan 0.000 0.493 72 D N 1.169 121.588 120.400 0.031 0.000 2.158 72 D HA -0.167 4.473 4.640 0.000 0.000 0.197 72 D C 2.231 178.496 176.300 -0.059 0.000 0.995 72 D CA 2.148 56.142 54.000 -0.009 0.000 0.846 72 D CB -0.286 40.524 40.800 0.015 0.000 0.941 72 D HN 0.685 nan 8.370 nan 0.000 0.456 73 S N -0.798 114.862 115.700 -0.066 0.000 2.537 73 S HA -0.046 4.424 4.470 0.000 0.000 0.240 73 S C 1.673 176.133 174.600 -0.233 0.000 0.981 73 S CA 0.384 58.517 58.200 -0.112 0.000 0.948 73 S CB 0.232 63.384 63.200 -0.080 0.000 0.759 73 S HN 0.124 nan 8.310 nan 0.000 0.531 74 V N -0.167 119.570 119.914 -0.295 0.000 3.426 74 V HA 0.256 4.376 4.120 0.000 0.000 0.271 74 V C 0.313 176.146 176.094 -0.435 0.000 1.530 74 V CA -0.302 61.656 62.300 -0.570 0.000 1.021 74 V CB 0.258 31.636 31.823 -0.742 0.000 0.824 74 V HN 0.272 nan 8.190 nan 0.000 0.432 75 K N 0.692 120.935 120.400 -0.263 0.000 2.524 75 K HA 0.311 4.631 4.320 0.000 0.000 0.279 75 K C 1.292 177.743 176.600 -0.247 0.000 0.993 75 K CA 1.131 57.257 56.287 -0.268 0.000 1.030 75 K CB 0.288 32.717 32.500 -0.119 0.000 0.891 75 K HN 0.426 nan 8.250 nan 0.000 0.488 76 G N 2.558 111.186 108.800 -0.286 0.000 2.225 76 G HA2 -0.330 3.630 3.960 0.000 0.000 0.254 76 G HA3 -0.330 3.630 3.960 0.000 0.000 0.254 76 G C 0.847 175.665 174.900 -0.136 0.000 0.988 76 G CA 0.515 45.510 45.100 -0.175 0.000 0.625 76 G HN 0.675 nan 8.290 nan 0.000 0.527 77 R N -1.387 119.030 120.500 -0.137 0.000 2.383 77 R HA 0.405 4.745 4.340 0.000 0.000 0.205 77 R C 0.036 176.478 176.300 0.236 0.000 0.875 77 R CA 0.044 56.154 56.100 0.017 0.000 1.039 77 R CB 0.431 30.742 30.300 0.017 0.000 1.267 77 R HN 0.226 nan 8.270 nan 0.000 0.635 78 F N 1.232 121.036 119.950 -0.243 0.000 2.421 78 F HA 0.424 4.951 4.527 0.000 0.000 0.337 78 F C 0.125 175.778 175.800 -0.246 0.000 1.105 78 F CA -1.237 56.641 58.000 -0.203 0.000 1.049 78 F CB 1.875 40.803 39.000 -0.120 0.000 1.139 78 F HN -0.270 nan 8.300 nan 0.000 0.479 79 T N 4.960 119.556 114.554 0.069 0.000 2.809 79 T HA 0.500 4.850 4.350 0.000 0.000 0.284 79 T C -0.329 174.489 174.700 0.197 0.000 0.992 79 T CA -0.394 61.796 62.100 0.151 0.000 0.957 79 T CB 1.391 70.290 68.868 0.051 0.000 0.942 79 T HN 0.473 nan 8.240 nan 0.000 0.439 80 I N 3.629 124.408 120.570 0.349 0.000 2.385 80 I HA 0.621 4.791 4.170 0.000 0.000 0.294 80 I C -0.180 176.041 176.117 0.173 0.000 0.988 80 I CA -0.065 61.353 61.300 0.196 0.000 1.265 80 I CB 0.824 38.909 38.000 0.142 0.000 1.388 80 I HN 0.793 nan 8.210 nan 0.000 0.480 81 S N 6.674 122.477 115.700 0.171 0.000 2.556 81 S HA 0.605 5.075 4.470 0.000 0.000 0.271 81 S C -0.894 173.792 174.600 0.143 0.000 1.135 81 S CA -1.122 57.166 58.200 0.147 0.000 0.858 81 S CB 1.815 65.102 63.200 0.146 0.000 1.114 81 S HN 0.785 nan 8.310 nan 0.000 0.468 82 R N 0.529 121.079 120.500 0.084 0.000 2.474 82 R HA 0.605 4.945 4.340 0.000 0.000 0.295 82 R C -1.478 174.887 176.300 0.108 0.000 0.980 82 R CA -0.593 55.535 56.100 0.047 0.000 0.934 82 R CB 0.859 31.132 30.300 -0.045 0.000 1.101 82 R HN 0.616 nan 8.270 nan 0.000 0.469 83 D N 2.011 122.485 120.400 0.123 0.000 2.477 83 D HA 0.156 4.796 4.640 0.000 0.000 0.239 83 D C -0.182 176.170 176.300 0.085 0.000 1.102 83 D CA -0.452 53.639 54.000 0.152 0.000 0.901 83 D CB 0.645 41.628 40.800 0.304 0.000 1.026 83 D HN 0.673 nan 8.370 nan 0.000 0.515 84 N N 1.647 120.385 118.700 0.063 0.000 2.223 84 N HA -0.158 4.582 4.740 0.000 0.000 0.185 84 N C 1.795 177.333 175.510 0.046 0.000 1.016 84 N CA 1.129 54.209 53.050 0.049 0.000 0.863 84 N CB 0.249 38.760 38.487 0.039 0.000 0.983 84 N HN 0.417 nan 8.380 nan 0.000 0.429 85 A N 1.407 124.258 122.820 0.052 0.000 1.940 85 A HA -0.135 4.185 4.320 0.000 0.000 0.219 85 A C 1.813 179.423 177.584 0.044 0.000 1.176 85 A CA 1.379 53.443 52.037 0.045 0.000 0.631 85 A CB -0.120 18.908 19.000 0.047 0.000 0.814 85 A HN 0.205 nan 8.150 nan 0.000 0.446 86 K N -1.180 119.256 120.400 0.060 0.000 2.374 86 K HA 0.058 4.378 4.320 0.000 0.000 0.196 86 K C 0.109 176.719 176.600 0.016 0.000 1.023 86 K CA 0.177 56.493 56.287 0.048 0.000 1.103 86 K CB 0.194 32.749 32.500 0.092 0.000 0.848 86 K HN 0.385 nan 8.250 nan 0.000 0.528 87 N N 1.784 120.498 118.700 0.024 0.000 2.714 87 N HA -0.167 4.573 4.740 0.000 0.000 0.253 87 N C -1.432 174.119 175.510 0.068 0.000 1.024 87 N CA 0.937 54.001 53.050 0.023 0.000 0.726 87 N CB -1.097 37.356 38.487 -0.056 0.000 0.908 87 N HN 0.395 nan 8.380 nan 0.000 0.542 88 S N -2.511 113.240 115.700 0.085 0.000 2.656 88 S HA 0.834 5.304 4.470 0.000 0.000 0.273 88 S C -0.657 173.917 174.600 -0.045 0.000 1.168 88 S CA -0.621 57.622 58.200 0.071 0.000 0.817 88 S CB 2.640 65.747 63.200 -0.156 0.000 1.146 88 S HN 0.119 nan 8.310 nan 0.000 0.475 89 V N 1.377 121.235 119.914 -0.094 0.000 2.735 89 V HA 0.597 4.717 4.120 0.000 0.000 0.310 89 V C -1.712 174.329 176.094 -0.088 0.000 1.061 89 V CA -0.587 61.660 62.300 -0.089 0.000 0.913 89 V CB 1.574 33.334 31.823 -0.104 0.000 1.005 89 V HN 0.908 nan 8.190 nan 0.000 0.428 90 Y N 3.389 123.822 120.300 0.223 0.000 2.509 90 Y HA 0.766 5.316 4.550 0.000 0.000 0.341 90 Y C -0.347 175.572 175.900 0.031 0.000 1.038 90 Y CA -1.008 57.185 58.100 0.154 0.000 1.089 90 Y CB 1.932 40.418 38.460 0.044 0.000 1.241 90 Y HN 0.480 nan 8.280 nan 0.000 0.468 91 L N 2.854 124.011 121.223 -0.110 0.000 2.372 91 L HA 0.477 4.818 4.340 0.000 0.000 0.273 91 L C -1.034 175.591 176.870 -0.409 0.000 0.989 91 L CA -0.732 53.820 54.840 -0.479 0.000 0.841 91 L CB 1.423 42.690 42.059 -1.319 0.000 1.225 91 L HN 0.641 nan 8.230 nan 0.000 0.414 92 Q N 4.992 124.626 119.800 -0.277 0.000 2.322 92 Q HA 0.550 4.890 4.340 0.000 0.000 0.256 92 Q C -1.345 174.416 176.000 -0.398 0.000 0.960 92 Q CA 0.298 55.936 55.803 -0.275 0.000 0.934 92 Q CB 1.018 29.664 28.738 -0.153 0.000 1.200 92 Q HN 0.670 nan 8.270 nan 0.000 0.435 93 M N 4.074 123.356 119.600 -0.531 0.000 2.044 93 M HA 0.412 4.892 4.480 0.000 0.000 0.333 93 M C -0.708 175.417 176.300 -0.292 0.000 1.004 93 M CA -0.137 54.731 55.300 -0.720 0.000 0.954 93 M CB 1.181 33.132 32.600 -1.082 0.000 1.468 93 M HN 0.572 nan 8.290 nan 0.000 0.414 94 N N 0.054 118.700 118.700 -0.091 0.000 2.483 94 N HA 0.438 5.178 4.740 0.000 0.000 0.285 94 N C -0.393 175.144 175.510 0.045 0.000 1.210 94 N CA -0.815 52.216 53.050 -0.030 0.000 0.931 94 N CB 1.464 39.934 38.487 -0.028 0.000 1.220 94 N HN 0.597 nan 8.380 nan 0.000 0.542 95 S N 0.290 115.999 115.700 0.015 0.000 3.447 95 S HA -0.170 4.300 4.470 0.000 0.000 0.371 95 S C -0.099 174.535 174.600 0.056 0.000 0.951 95 S CA 0.132 58.346 58.200 0.024 0.000 1.269 95 S CB -1.460 61.748 63.200 0.015 0.000 0.919 95 S HN 0.347 nan 8.310 nan 0.000 0.516 96 L N 1.018 122.271 121.223 0.050 0.000 2.439 96 L HA 0.344 4.684 4.340 0.000 0.000 0.269 96 L C 1.065 177.968 176.870 0.056 0.000 1.179 96 L CA 0.295 55.182 54.840 0.079 0.000 0.828 96 L CB 0.429 42.508 42.059 0.032 0.000 1.106 96 L HN 0.363 nan 8.230 nan 0.000 0.467 97 R N 1.433 121.976 120.500 0.071 0.000 2.919 97 R HA 0.376 4.716 4.340 0.000 0.000 0.260 97 R C 0.707 177.039 176.300 0.054 0.000 1.067 97 R CA -1.022 55.106 56.100 0.046 0.000 1.003 97 R CB 1.328 31.647 30.300 0.032 0.000 1.192 97 R HN 0.275 nan 8.270 nan 0.000 0.488 98 V N 1.326 121.264 119.914 0.039 0.000 2.407 98 V HA -0.223 3.897 4.120 0.000 0.000 0.248 98 V C 1.296 177.420 176.094 0.050 0.000 1.055 98 V CA 1.944 64.268 62.300 0.040 0.000 1.049 98 V CB -0.577 31.263 31.823 0.027 0.000 0.662 98 V HN 0.716 nan 8.190 nan 0.000 0.455 99 E N 0.056 120.282 120.200 0.044 0.000 2.409 99 E HA -0.146 4.204 4.350 0.000 0.000 0.198 99 E C 1.453 178.095 176.600 0.070 0.000 1.024 99 E CA 0.841 57.267 56.400 0.043 0.000 0.861 99 E CB -0.283 29.431 29.700 0.024 0.000 0.788 99 E HN 0.564 nan 8.360 nan 0.000 0.521 100 D N 0.352 120.819 120.400 0.111 0.000 2.355 100 D HA -0.021 4.619 4.640 0.000 0.000 0.218 100 D C -0.030 176.425 176.300 0.257 0.000 1.004 100 D CA 0.467 54.597 54.000 0.218 0.000 0.880 100 D CB -0.068 40.903 40.800 0.286 0.000 0.911 100 D HN 0.034 nan 8.370 nan 0.000 0.528 101 T N 1.427 116.075 114.554 0.157 0.000 2.829 101 T HA 0.418 4.768 4.350 0.000 0.000 0.293 101 T C 0.190 174.963 174.700 0.122 0.000 0.970 101 T CA 0.108 62.294 62.100 0.144 0.000 1.168 101 T CB 0.695 69.613 68.868 0.084 0.000 0.911 101 T HN 0.146 nan 8.240 nan 0.000 0.535 102 A N 2.949 125.864 122.820 0.158 0.000 2.549 102 A HA 0.596 4.916 4.320 0.000 0.000 0.291 102 A C -0.729 176.894 177.584 0.065 0.000 1.034 102 A CA -0.782 51.263 52.037 0.014 0.000 0.655 102 A CB 0.811 19.662 19.000 -0.249 0.000 1.299 102 A HN 0.789 nan 8.150 nan 0.000 0.427 103 V N 1.195 121.093 119.914 -0.027 0.000 2.530 103 V HA 0.652 4.772 4.120 0.000 0.000 0.282 103 V C -1.347 174.627 176.094 -0.201 0.000 1.048 103 V CA -0.045 62.214 62.300 -0.069 0.000 0.997 103 V CB 0.392 32.130 31.823 -0.143 0.000 0.987 103 V HN 0.706 nan 8.190 nan 0.000 0.477 104 Y N 6.491 126.698 120.300 -0.155 0.000 2.331 104 Y HA 0.609 5.159 4.550 0.000 0.000 0.338 104 Y C -0.371 175.503 175.900 -0.043 0.000 0.992 104 Y CA -0.382 57.735 58.100 0.029 0.000 1.121 104 Y CB 1.456 39.995 38.460 0.132 0.000 1.184 104 Y HN 0.652 nan 8.280 nan 0.000 0.469 105 Y N 1.855 122.403 120.300 0.413 0.000 2.420 105 Y HA 0.544 5.094 4.550 0.000 0.000 0.334 105 Y C 0.306 176.262 175.900 0.094 0.000 1.094 105 Y CA -1.242 57.040 58.100 0.305 0.000 1.126 105 Y CB 1.233 39.941 38.460 0.412 0.000 1.217 105 Y HN 0.696 nan 8.280 nan 0.000 0.462 106 c N 0.747 119.276 118.600 -0.117 0.000 2.397 106 c HA 1.020 5.590 4.570 0.000 0.000 0.343 106 c C -0.182 173.678 174.090 -0.382 0.000 1.188 106 c CA -0.754 55.200 56.329 -0.624 0.000 1.992 106 c CB 0.339 42.140 42.510 -1.182 0.000 2.358 106 c HN 1.045 nan 8.230 nan 0.000 0.518 107 A N 2.494 125.023 122.820 -0.484 0.000 2.566 107 A HA 0.825 5.145 4.320 0.000 0.000 0.297 107 A C -0.569 176.804 177.584 -0.352 0.000 1.059 107 A CA -0.792 50.881 52.037 -0.607 0.000 0.691 107 A CB 1.045 19.230 19.000 -1.358 0.000 1.282 107 A HN 1.242 nan 8.150 nan 0.000 0.401 108 R N 1.309 121.645 120.500 -0.274 0.000 2.457 108 R HA 0.709 5.049 4.340 0.000 0.000 0.284 108 R C -0.454 175.734 176.300 -0.187 0.000 1.024 108 R CA -0.442 55.588 56.100 -0.117 0.000 1.025 108 R CB 0.816 31.015 30.300 -0.167 0.000 1.063 108 R HN 0.630 nan 8.270 nan 0.000 0.493 109 R N 1.337 121.798 120.500 -0.065 0.000 2.441 109 R HA 0.171 4.511 4.340 0.000 0.000 0.284 109 R C -0.059 176.198 176.300 -0.071 0.000 1.070 109 R CA -0.222 55.822 56.100 -0.094 0.000 1.047 109 R CB 1.279 31.570 30.300 -0.014 0.000 1.016 109 R HN 0.964 nan 8.270 nan 0.000 0.477 110 S N 0.566 116.079 115.700 -0.311 0.000 2.569 110 S HA -0.073 4.397 4.470 0.000 0.000 0.274 110 S C 1.720 176.353 174.600 0.055 0.000 1.353 110 S CA -0.039 58.018 58.200 -0.239 0.000 1.023 110 S CB 0.197 62.938 63.200 -0.765 0.000 0.876 110 S HN 0.700 nan 8.310 nan 0.000 0.540 111 Y N -0.160 120.275 120.300 0.225 0.000 2.081 111 Y HA -0.136 4.414 4.550 0.000 0.000 0.280 111 Y C 2.812 178.689 175.900 -0.039 0.000 1.163 111 Y CA 2.359 60.453 58.100 -0.009 0.000 1.135 111 Y CB -2.054 36.375 38.460 -0.052 0.000 0.970 111 Y HN 1.032 nan 8.280 nan 0.000 0.498 112 D N -0.287 120.102 120.400 -0.017 0.000 2.351 112 D HA 0.067 4.707 4.640 0.000 0.000 0.216 112 D C 1.620 177.958 176.300 0.063 0.000 0.968 112 D CA 1.827 55.823 54.000 -0.006 0.000 0.899 112 D CB -0.806 39.986 40.800 -0.013 0.000 0.907 112 D HN 1.025 nan 8.370 nan 0.000 0.514 113 S N -2.175 113.537 115.700 0.021 0.000 2.754 113 S HA 0.386 4.856 4.470 0.000 0.000 0.247 113 S C 0.886 175.533 174.600 0.078 0.000 1.031 113 S CA 0.337 58.616 58.200 0.131 0.000 1.014 113 S CB 0.743 63.975 63.200 0.053 0.000 0.918 113 S HN 0.163 nan 8.310 nan 0.000 0.519 114 S N 0.634 116.357 115.700 0.037 0.000 2.559 114 S HA 0.487 4.957 4.470 0.000 0.000 0.226 114 S C 1.011 175.600 174.600 -0.019 0.000 1.000 114 S CA -0.076 58.129 58.200 0.008 0.000 0.948 114 S CB 0.658 63.843 63.200 -0.024 0.000 0.870 114 S HN 0.748 nan 8.310 nan 0.000 0.497 115 G N 0.082 108.883 108.800 0.002 0.000 3.039 115 G HA2 0.612 4.572 3.960 0.000 0.000 0.159 115 G HA3 0.612 4.572 3.960 0.000 0.000 0.159 115 G C 0.144 175.021 174.900 -0.039 0.000 1.284 115 G CA -0.225 44.853 45.100 -0.037 0.000 0.996 115 G HN 0.356 nan 8.290 nan 0.000 0.592 130 G N 0.394 109.311 108.800 0.196 0.000 2.450 130 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 130 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 130 G C 1.251 176.268 174.900 0.194 0.000 1.130 130 G CA 1.719 46.918 45.100 0.166 0.000 0.760 130 G HN 0.214 nan 8.290 nan 0.000 0.557 131 H N -0.189 118.894 119.070 0.021 0.000 2.363 131 H HA 0.070 4.626 4.556 0.000 0.000 0.301 131 H C 2.391 177.656 175.328 -0.105 0.000 1.074 131 H CA 0.505 56.492 56.048 -0.102 0.000 1.354 131 H CB -0.785 28.834 29.762 -0.239 0.000 1.397 131 H HN 0.371 nan 8.280 nan 0.000 0.516 132 F N 0.103 120.068 119.950 0.025 0.000 2.091 132 F HA -0.243 4.284 4.527 0.000 0.000 0.299 132 F C 2.145 177.917 175.800 -0.047 0.000 1.103 132 F CA 1.462 59.371 58.000 -0.153 0.000 1.228 132 F CB -0.828 37.880 39.000 -0.486 0.000 0.984 132 F HN 0.199 nan 8.300 nan 0.000 0.477 133 Y N -1.765 118.743 120.300 0.347 0.000 2.497 133 Y HA 0.139 4.689 4.550 0.000 0.000 0.265 133 Y C 1.448 177.539 175.900 0.318 0.000 1.111 133 Y CA -0.089 58.201 58.100 0.317 0.000 1.288 133 Y CB -0.240 38.424 38.460 0.339 0.000 1.082 133 Y HN -0.257 nan 8.280 nan 0.000 0.536 134 S N 1.854 117.767 115.700 0.355 0.000 3.959 134 S HA -0.175 4.295 4.470 0.000 0.000 0.473 134 S C -0.716 174.052 174.600 0.280 0.000 1.041 134 S CA 0.405 58.743 58.200 0.231 0.000 1.364 134 S CB -1.212 62.070 63.200 0.137 0.000 0.851 134 S HN 0.398 nan 8.310 nan 0.000 0.543 135 Y N 2.464 122.846 120.300 0.136 0.000 2.588 135 Y HA 0.736 5.286 4.550 0.000 0.000 0.343 135 Y C -0.872 175.078 175.900 0.083 0.000 1.065 135 Y CA -1.643 56.527 58.100 0.116 0.000 1.038 135 Y CB 1.252 39.783 38.460 0.118 0.000 1.297 135 Y HN 0.351 nan 8.280 nan 0.000 0.467 136 M N 3.231 122.965 119.600 0.223 0.000 2.125 136 M HA 0.300 4.780 4.480 0.000 0.000 0.321 136 M C -1.030 175.390 176.300 0.200 0.000 0.983 136 M CA -0.645 54.661 55.300 0.011 0.000 0.934 136 M CB 1.817 34.287 32.600 -0.217 0.000 1.542 136 M HN 0.873 nan 8.290 nan 0.000 0.424 137 D N 1.873 122.308 120.400 0.058 0.000 2.338 137 D HA 0.072 4.712 4.640 0.000 0.000 0.224 137 D C 0.408 176.782 176.300 0.123 0.000 0.967 137 D CA 0.572 54.667 54.000 0.159 0.000 0.896 137 D CB 0.169 41.032 40.800 0.105 0.000 1.028 137 D HN 0.343 nan 8.370 nan 0.000 0.493 138 V N 0.905 120.769 119.914 -0.083 0.000 2.370 138 V HA 0.351 4.471 4.120 0.000 0.000 0.283 138 V C -1.082 174.960 176.094 -0.088 0.000 1.023 138 V CA -0.830 61.421 62.300 -0.081 0.000 0.857 138 V CB 1.040 32.687 31.823 -0.294 0.000 0.985 138 V HN 0.086 nan 8.190 nan 0.000 0.443 139 W N 2.317 123.570 121.300 -0.079 0.000 2.666 139 W HA 0.711 5.371 4.660 0.000 0.000 0.334 139 W C 0.755 177.266 176.519 -0.013 0.000 1.051 139 W CA -0.431 56.888 57.345 -0.044 0.000 1.224 139 W CB 1.681 31.110 29.460 -0.051 0.000 1.405 139 W HN 0.775 nan 8.180 nan 0.000 0.513 140 G N 0.992 109.927 108.800 0.226 0.000 2.636 140 G HA2 0.160 4.120 3.960 0.000 0.000 0.246 140 G HA3 0.160 4.120 3.960 0.000 0.000 0.246 140 G C 0.559 175.661 174.900 0.337 0.000 1.216 140 G CA -0.392 44.829 45.100 0.202 0.000 0.854 140 G HN 0.687 nan 8.290 nan 0.000 0.572 141 Q N -0.048 119.889 119.800 0.230 0.000 2.224 141 Q HA 0.287 4.627 4.340 0.000 0.000 0.203 141 Q C 1.168 177.327 176.000 0.266 0.000 0.970 141 Q CA 0.518 56.452 55.803 0.218 0.000 0.865 141 Q CB -0.119 28.694 28.738 0.124 0.000 0.922 141 Q HN 1.425 nan 8.270 nan 0.000 0.445 142 G N -0.164 108.745 108.800 0.181 0.000 3.039 142 G HA2 -0.088 3.872 3.960 0.000 0.000 0.686 142 G HA3 -0.088 3.872 3.960 0.000 0.000 0.686 142 G C -0.825 174.029 174.900 -0.076 0.000 1.066 142 G CA -0.212 44.771 45.100 -0.195 0.000 0.774 142 G HN 0.205 nan 8.290 nan 0.000 0.591 143 T N 2.346 116.860 114.554 -0.067 0.000 2.916 143 T HA 0.616 4.966 4.350 0.000 0.000 0.298 143 T C -0.022 174.699 174.700 0.035 0.000 1.031 143 T CA -0.653 61.457 62.100 0.015 0.000 0.993 143 T CB 1.207 70.113 68.868 0.063 0.000 1.045 143 T HN 0.874 nan 8.240 nan 0.000 0.454 144 L N 5.643 126.886 121.223 0.033 0.000 2.265 144 L HA 0.616 4.956 4.340 0.000 0.000 0.288 144 L C -0.835 176.070 176.870 0.060 0.000 1.058 144 L CA -0.529 54.346 54.840 0.059 0.000 0.809 144 L CB 1.048 43.130 42.059 0.037 0.000 1.179 144 L HN 0.433 nan 8.230 nan 0.000 0.429 145 V N 3.968 123.951 119.914 0.115 0.000 2.370 145 V HA 0.347 4.467 4.120 0.000 0.000 0.283 145 V C 0.100 176.243 176.094 0.081 0.000 1.023 145 V CA -0.445 61.883 62.300 0.047 0.000 0.857 145 V CB 1.720 33.511 31.823 -0.053 0.000 0.985 145 V HN 0.765 nan 8.190 nan 0.000 0.443 146 T N 4.681 119.258 114.554 0.038 0.000 2.770 146 T HA 0.508 4.858 4.350 0.000 0.000 0.283 146 T C -0.300 174.416 174.700 0.026 0.000 0.988 146 T CA -0.367 61.757 62.100 0.040 0.000 0.957 146 T CB 1.449 70.334 68.868 0.028 0.000 0.930 146 T HN 0.331 nan 8.240 nan 0.000 0.443 147 V N 4.269 124.207 119.914 0.039 0.000 2.328 147 V HA 0.739 4.859 4.120 0.000 0.000 0.278 147 V C 0.192 176.301 176.094 0.024 0.000 1.021 147 V CA -0.500 61.817 62.300 0.028 0.000 0.838 147 V CB 0.602 32.450 31.823 0.041 0.000 0.999 147 V HN 1.096 nan 8.190 nan 0.000 0.447 148 S N 0.000 115.709 115.700 0.015 0.000 2.498 148 S HA 0.000 4.470 4.470 0.000 0.000 0.327 148 S CA 0.000 58.208 58.200 0.013 0.000 1.107 148 S CB 0.000 63.208 63.200 0.013 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517