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 1srg_1_A DATA FIRST_RESID 15 DATA SEQUENCE AGITGTWYNQ LGSTFIVTAG ADGALTGTYE SAVGNAESRY VLTGRYDSAP DATA SEQUENCE AXXXSGTALG WTVAWKNNYR NAHSATTWSG QYVGGAEARI NTQWLLTSGT DATA SEQUENCE TEANAWKSTL VGHDTFTKV 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.529 177.584 -0.091 0.000 1.274 15 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 15 A CB 0.000 18.982 19.000 -0.029 0.000 0.831 16 G N 1.027 109.774 108.800 -0.089 0.000 2.628 16 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.217 16 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.217 16 G C 1.438 176.196 174.900 -0.237 0.000 1.240 16 G CA 1.742 46.792 45.100 -0.084 0.000 0.792 16 G HN 0.526 nan 8.290 nan 0.000 0.593 17 I N 0.853 121.111 120.570 -0.520 0.000 2.252 17 I HA -0.054 4.116 4.170 -0.000 0.000 0.245 17 I C 1.154 177.217 176.117 -0.089 0.000 1.102 17 I CA 0.408 61.478 61.300 -0.383 0.000 1.385 17 I CB -0.647 36.940 38.000 -0.689 0.000 1.064 17 I HN 0.006 nan 8.210 nan 0.000 0.414 18 T N 1.736 116.168 114.554 -0.203 0.000 2.908 18 T HA 0.396 4.745 4.350 -0.000 0.000 0.301 18 T C 0.315 174.922 174.700 -0.155 0.000 1.019 18 T CA 0.751 62.740 62.100 -0.185 0.000 1.152 18 T CB 0.607 69.370 68.868 -0.175 0.000 0.966 18 T HN 0.676 nan 8.240 nan 0.000 0.540 19 G N 2.382 111.063 108.800 -0.198 0.000 2.339 19 G HA2 0.307 4.267 3.960 -0.000 0.000 0.275 19 G HA3 0.307 4.267 3.960 -0.000 0.000 0.275 19 G C -1.008 173.679 174.900 -0.354 0.000 1.323 19 G CA -0.907 44.015 45.100 -0.296 0.000 0.927 19 G HN 0.705 nan 8.290 nan 0.000 0.486 20 T N 0.395 114.678 114.554 -0.453 0.000 2.823 20 T HA 0.665 5.014 4.350 -0.000 0.000 0.279 20 T C -1.249 173.131 174.700 -0.533 0.000 0.998 20 T CA 0.111 61.969 62.100 -0.404 0.000 0.994 20 T CB 1.192 69.888 68.868 -0.286 0.000 0.960 20 T HN 0.494 nan 8.240 nan 0.000 0.448 21 W N 1.388 122.458 121.300 -0.384 0.000 3.033 21 W HA 0.665 5.326 4.660 0.001 0.000 0.336 21 W C -1.321 175.094 176.519 -0.174 0.000 1.173 21 W CA -0.877 56.408 57.345 -0.099 0.000 1.185 21 W CB 1.301 30.805 29.460 0.074 0.000 1.425 21 W HN 0.560 nan 8.180 nan 0.000 0.536 22 Y N 1.769 122.375 120.300 0.511 0.000 2.545 22 Y HA 0.375 4.925 4.550 -0.000 0.000 0.348 22 Y C 0.421 176.506 175.900 0.309 0.000 1.002 22 Y CA -1.228 57.089 58.100 0.362 0.000 1.039 22 Y CB 1.544 40.108 38.460 0.174 0.000 1.271 22 Y HN 0.440 nan 8.280 nan 0.000 0.467 23 N N 0.191 119.041 118.700 0.249 0.000 2.671 23 N HA 0.100 4.839 4.740 -0.000 0.000 0.303 23 N C 0.607 176.135 175.510 0.029 0.000 1.277 23 N CA -0.701 52.263 53.050 -0.143 0.000 0.933 23 N CB 0.451 38.553 38.487 -0.641 0.000 1.190 23 N HN 0.650 nan 8.380 nan 0.000 0.600 24 Q N -0.210 119.579 119.800 -0.018 0.000 2.369 24 Q HA 0.006 4.345 4.340 -0.000 0.000 0.206 24 Q C 1.124 177.150 176.000 0.042 0.000 0.963 24 Q CA 1.240 57.061 55.803 0.031 0.000 0.894 24 Q CB -0.578 28.179 28.738 0.032 0.000 0.965 24 Q HN 0.739 nan 8.270 nan 0.000 0.475 25 L N -0.182 121.072 121.223 0.053 0.000 2.554 25 L HA 0.223 4.563 4.340 -0.000 0.000 0.226 25 L C 1.198 178.115 176.870 0.078 0.000 1.137 25 L CA 0.527 55.405 54.840 0.063 0.000 0.863 25 L CB -0.177 41.927 42.059 0.074 0.000 0.985 25 L HN 0.469 nan 8.230 nan 0.000 0.451 26 G N -0.624 108.238 108.800 0.105 0.000 2.157 26 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.239 26 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.239 26 G C 0.284 175.314 174.900 0.216 0.000 0.982 26 G CA 0.153 45.329 45.100 0.126 0.000 0.650 26 G HN 0.278 nan 8.290 nan 0.000 0.527 27 S N 0.347 116.181 115.700 0.223 0.000 2.593 27 S HA 0.625 5.095 4.470 -0.000 0.000 0.269 27 S C 0.443 175.148 174.600 0.176 0.000 1.334 27 S CA 0.571 58.885 58.200 0.189 0.000 1.015 27 S CB 1.314 64.656 63.200 0.237 0.000 0.912 27 S HN 0.459 nan 8.310 nan 0.000 0.541 28 T N 2.725 117.233 114.554 -0.077 0.000 2.829 28 T HA 0.525 4.875 4.350 -0.000 0.000 0.280 28 T C -1.196 173.247 174.700 -0.427 0.000 0.999 28 T CA -0.342 61.570 62.100 -0.313 0.000 0.983 28 T CB 0.679 69.431 68.868 -0.194 0.000 0.968 28 T HN 0.423 nan 8.240 nan 0.000 0.446 29 F N 4.116 123.740 119.950 -0.543 0.000 2.507 29 F HA 0.694 5.221 4.527 0.000 0.000 0.328 29 F C -1.559 174.037 175.800 -0.340 0.000 1.136 29 F CA -1.903 55.783 58.000 -0.523 0.000 0.930 29 F CB 0.540 39.157 39.000 -0.638 0.000 1.166 29 F HN 0.443 nan 8.300 nan 0.000 0.436 30 I N 7.401 127.726 120.570 -0.410 0.000 2.362 30 I HA 0.565 4.735 4.170 -0.000 0.000 0.289 30 I C -0.994 174.796 176.117 -0.545 0.000 0.994 30 I CA -0.995 60.048 61.300 -0.429 0.000 1.158 30 I CB 1.723 39.578 38.000 -0.242 0.000 1.315 30 I HN 0.475 nan 8.210 nan 0.000 0.451 31 V N 5.224 124.768 119.914 -0.618 0.000 3.007 31 V HA 0.611 4.731 4.120 -0.000 0.000 0.311 31 V C -0.691 175.178 176.094 -0.375 0.000 1.120 31 V CA -0.030 61.912 62.300 -0.597 0.000 0.980 31 V CB 2.800 33.965 31.823 -1.097 0.000 1.033 31 V HN 0.748 nan 8.190 nan 0.000 0.429 32 T N 4.891 119.278 114.554 -0.279 0.000 2.824 32 T HA 0.727 5.077 4.350 -0.000 0.000 0.282 32 T C -0.349 174.231 174.700 -0.199 0.000 0.993 32 T CA 0.047 62.023 62.100 -0.207 0.000 0.967 32 T CB 1.477 70.264 68.868 -0.134 0.000 0.960 32 T HN 1.129 nan 8.240 nan 0.000 0.441 33 A N 2.635 125.318 122.820 -0.228 0.000 2.252 33 A HA 0.718 5.038 4.320 -0.000 0.000 0.309 33 A C 0.789 178.368 177.584 -0.008 0.000 1.285 33 A CA -0.594 51.301 52.037 -0.236 0.000 0.900 33 A CB 0.075 18.693 19.000 -0.636 0.000 1.157 33 A HN 0.946 nan 8.150 nan 0.000 0.536 34 G N 0.548 109.419 108.800 0.118 0.000 2.507 34 G HA2 0.471 4.431 3.960 -0.000 0.000 0.271 34 G HA3 0.471 4.431 3.960 -0.000 0.000 0.271 34 G C 1.003 175.999 174.900 0.160 0.000 1.189 34 G CA 0.098 45.260 45.100 0.103 0.000 0.859 34 G HN 1.284 nan 8.290 nan 0.000 0.542 35 A N 0.554 123.423 122.820 0.082 0.000 2.121 35 A HA -0.011 4.308 4.320 -0.000 0.000 0.218 35 A C 1.766 179.362 177.584 0.020 0.000 1.154 35 A CA 1.780 53.857 52.037 0.066 0.000 0.679 35 A CB -0.127 18.895 19.000 0.035 0.000 0.795 35 A HN 0.652 nan 8.150 nan 0.000 0.458 36 D N -2.209 118.197 120.400 0.011 0.000 2.328 36 D HA 0.260 4.899 4.640 -0.000 0.000 0.221 36 D C 1.107 177.353 176.300 -0.090 0.000 1.072 36 D CA 0.833 54.813 54.000 -0.032 0.000 0.850 36 D CB -0.445 40.348 40.800 -0.012 0.000 0.922 36 D HN 0.685 nan 8.370 nan 0.000 0.516 37 G N -0.416 108.296 108.800 -0.148 0.000 2.176 37 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.232 37 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.232 37 G C 0.460 175.344 174.900 -0.027 0.000 0.986 37 G CA 0.061 44.924 45.100 -0.395 0.000 0.643 37 G HN 0.794 nan 8.290 nan 0.000 0.522 38 A N 0.196 123.082 122.820 0.110 0.000 2.388 38 A HA 0.771 5.091 4.320 -0.000 0.000 0.257 38 A C 0.228 177.930 177.584 0.196 0.000 1.095 38 A CA 0.077 52.195 52.037 0.134 0.000 0.791 38 A CB 0.495 19.538 19.000 0.071 0.000 1.029 38 A HN 0.854 nan 8.150 nan 0.000 0.489 39 L N 1.936 123.242 121.223 0.139 0.000 2.341 39 L HA 0.676 5.015 4.340 -0.000 0.000 0.278 39 L C 0.238 177.114 176.870 0.009 0.000 1.005 39 L CA -0.443 54.424 54.840 0.045 0.000 0.818 39 L CB 2.317 44.405 42.059 0.048 0.000 1.259 39 L HN 0.921 nan 8.230 nan 0.000 0.418 40 T N -0.486 114.036 114.554 -0.052 0.000 2.916 40 T HA 0.927 5.277 4.350 -0.000 0.000 0.305 40 T C -0.333 174.304 174.700 -0.104 0.000 1.119 40 T CA -0.165 61.907 62.100 -0.046 0.000 1.008 40 T CB 2.556 71.408 68.868 -0.027 0.000 1.129 40 T HN 0.942 nan 8.240 nan 0.000 0.480 41 G N 1.012 109.766 108.800 -0.077 0.000 2.360 41 G HA2 0.578 4.537 3.960 -0.000 0.000 0.276 41 G HA3 0.578 4.537 3.960 -0.000 0.000 0.276 41 G C -0.822 174.061 174.900 -0.029 0.000 1.256 41 G CA -0.073 44.963 45.100 -0.106 0.000 0.890 41 G HN 1.682 nan 8.290 nan 0.000 0.486 42 T N -2.682 111.859 114.554 -0.021 0.000 2.903 42 T HA 0.678 5.028 4.350 -0.000 0.000 0.299 42 T C -1.687 173.104 174.700 0.151 0.000 1.093 42 T CA -0.590 61.556 62.100 0.076 0.000 1.002 42 T CB 2.431 71.327 68.868 0.046 0.000 1.127 42 T HN 0.993 nan 8.240 nan 0.000 0.488 43 Y N 0.622 121.004 120.300 0.137 0.000 2.364 43 Y HA 0.526 5.076 4.550 0.001 0.000 0.340 43 Y C -0.324 175.772 175.900 0.326 0.000 0.975 43 Y CA -0.752 57.475 58.100 0.211 0.000 1.089 43 Y CB 1.755 40.327 38.460 0.187 0.000 1.192 43 Y HN 0.764 nan 8.280 nan 0.000 0.454 44 E N 3.664 123.904 120.200 0.067 0.000 2.141 44 E HA 0.221 4.571 4.350 -0.000 0.000 0.259 44 E C -1.089 175.654 176.600 0.238 0.000 0.883 44 E CA -0.604 55.931 56.400 0.225 0.000 0.744 44 E CB 1.681 31.438 29.700 0.095 0.000 1.150 44 E HN 0.453 nan 8.360 nan 0.000 0.420 45 S N 1.659 117.645 115.700 0.478 0.000 2.562 45 S HA 0.384 4.854 4.470 -0.000 0.000 0.275 45 S C 0.745 175.468 174.600 0.205 0.000 1.281 45 S CA -0.136 58.305 58.200 0.401 0.000 1.045 45 S CB 1.147 64.529 63.200 0.302 0.000 0.962 45 S HN 0.620 nan 8.310 nan 0.000 0.503 46 A N 3.915 126.827 122.820 0.154 0.000 2.169 46 A HA 0.433 4.752 4.320 -0.000 0.000 0.210 46 A C 0.637 178.239 177.584 0.029 0.000 1.168 46 A CA 0.609 52.699 52.037 0.089 0.000 0.813 46 A CB -0.221 18.835 19.000 0.094 0.000 0.861 46 A HN 1.177 nan 8.150 nan 0.000 0.481 47 V N -5.197 114.706 119.914 -0.019 0.000 3.141 47 V HA 0.915 5.034 4.120 -0.000 0.000 0.312 47 V C 0.359 176.332 176.094 -0.203 0.000 1.157 47 V CA -0.333 61.913 62.300 -0.089 0.000 1.041 47 V CB 0.747 32.519 31.823 -0.085 0.000 1.071 47 V HN 1.861 nan 8.190 nan 0.000 0.441 48 G N 1.274 109.956 108.800 -0.197 0.000 2.615 48 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.218 48 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.218 48 G C -0.037 174.747 174.900 -0.192 0.000 1.339 48 G CA 0.218 45.159 45.100 -0.265 0.000 0.884 48 G HN 1.706 nan 8.290 nan 0.000 0.559 49 N N 1.107 119.679 118.700 -0.213 0.000 3.259 49 N HA 0.461 5.200 4.740 -0.000 0.000 0.308 49 N C 0.541 176.014 175.510 -0.061 0.000 1.334 49 N CA 0.379 53.364 53.050 -0.109 0.000 1.202 49 N CB -0.459 37.971 38.487 -0.095 0.000 1.485 49 N HN 0.996 nan 8.380 nan 0.000 0.549 50 A N 1.677 124.472 122.820 -0.040 0.000 2.295 50 A HA 0.500 4.820 4.320 -0.000 0.000 0.318 50 A C -0.259 177.433 177.584 0.179 0.000 1.134 50 A CA -0.428 51.667 52.037 0.096 0.000 0.827 50 A CB 0.822 19.840 19.000 0.029 0.000 1.136 50 A HN 0.699 nan 8.150 nan 0.000 0.493 51 E N 0.888 121.281 120.200 0.321 0.000 2.748 51 E HA 0.466 4.815 4.350 -0.000 0.000 0.320 51 E C -0.456 176.179 176.600 0.059 0.000 0.996 51 E CA 0.064 56.554 56.400 0.151 0.000 0.835 51 E CB 0.440 30.177 29.700 0.061 0.000 1.265 51 E HN 1.844 nan 8.360 nan 0.000 0.420 52 S N 1.325 117.022 115.700 -0.006 0.000 3.633 52 S HA -0.209 4.260 4.470 -0.000 0.000 0.637 52 S C -0.484 174.085 174.600 -0.052 0.000 2.289 52 S CA 0.680 58.830 58.200 -0.084 0.000 2.476 52 S CB -0.340 62.753 63.200 -0.178 0.000 0.330 52 S HN 0.916 nan 8.310 nan 0.000 1.787 53 R N 0.355 120.803 120.500 -0.086 0.000 2.573 53 R HA 0.710 5.050 4.340 -0.000 0.000 0.272 53 R C -1.155 175.033 176.300 -0.187 0.000 1.009 53 R CA -0.570 55.540 56.100 0.016 0.000 1.059 53 R CB 0.349 30.696 30.300 0.078 0.000 1.112 53 R HN 0.572 nan 8.270 nan 0.000 0.517 54 Y N -0.449 119.978 120.300 0.211 0.000 2.499 54 Y HA 0.299 4.849 4.550 -0.000 0.000 0.347 54 Y C 0.098 176.051 175.900 0.089 0.000 0.987 54 Y CA -1.203 56.985 58.100 0.147 0.000 1.044 54 Y CB 2.165 40.708 38.460 0.139 0.000 1.245 54 Y HN 0.245 nan 8.280 nan 0.000 0.461 55 V N 4.442 124.464 119.914 0.179 0.000 2.715 55 V HA 0.196 4.316 4.120 -0.000 0.000 0.299 55 V C -0.162 175.987 176.094 0.091 0.000 1.054 55 V CA -0.140 62.222 62.300 0.103 0.000 1.077 55 V CB 0.521 32.383 31.823 0.065 0.000 0.972 55 V HN 0.581 nan 8.190 nan 0.000 0.484 56 L N 3.151 124.425 121.223 0.085 0.000 2.323 56 L HA 1.031 5.370 4.340 -0.000 0.000 0.265 56 L C -0.439 176.480 176.870 0.082 0.000 1.012 56 L CA -0.207 54.693 54.840 0.101 0.000 0.820 56 L CB 2.385 44.524 42.059 0.134 0.000 1.334 56 L HN 0.550 nan 8.230 nan 0.000 0.427 57 T N 0.002 114.629 114.554 0.123 0.000 2.982 57 T HA 0.844 5.194 4.350 -0.000 0.000 0.321 57 T C -0.617 174.190 174.700 0.178 0.000 1.229 57 T CA 0.170 62.335 62.100 0.108 0.000 1.044 57 T CB 1.271 70.182 68.868 0.071 0.000 1.184 57 T HN 1.377 nan 8.240 nan 0.000 0.477 58 G N 2.771 111.672 108.800 0.170 0.000 2.634 58 G HA2 0.741 4.701 3.960 -0.000 0.000 0.309 58 G HA3 0.741 4.701 3.960 -0.000 0.000 0.309 58 G C -1.964 173.045 174.900 0.182 0.000 1.299 58 G CA -0.757 44.476 45.100 0.222 0.000 0.798 58 G HN 0.706 nan 8.290 nan 0.000 0.490 59 R N -1.238 119.385 120.500 0.205 0.000 2.774 59 R HA 0.620 4.960 4.340 -0.000 0.000 0.272 59 R C -1.625 174.834 176.300 0.264 0.000 1.000 59 R CA -0.665 55.544 56.100 0.181 0.000 0.906 59 R CB 1.759 32.113 30.300 0.090 0.000 1.227 59 R HN 0.889 nan 8.270 nan 0.000 0.468 60 Y N -2.214 118.116 120.300 0.051 0.000 2.625 60 Y HA 0.433 4.982 4.550 -0.001 0.000 0.338 60 Y C -0.917 175.007 175.900 0.040 0.000 1.123 60 Y CA -1.552 56.579 58.100 0.052 0.000 1.046 60 Y CB 1.028 39.507 38.460 0.031 0.000 1.299 60 Y HN 0.433 nan 8.280 nan 0.000 0.464 61 D N 1.360 121.751 120.400 -0.016 0.000 2.338 61 D HA 0.135 4.775 4.640 -0.000 0.000 0.255 61 D C 0.651 176.831 176.300 -0.199 0.000 1.237 61 D CA 0.484 54.424 54.000 -0.099 0.000 0.883 61 D CB 0.987 41.810 40.800 0.039 0.000 1.087 61 D HN 0.692 nan 8.370 nan 0.000 0.485 62 S N 2.315 117.778 115.700 -0.396 0.000 2.593 62 S HA 0.275 4.744 4.470 -0.000 0.000 0.217 62 S C 0.738 175.305 174.600 -0.055 0.000 0.966 62 S CA -0.118 57.898 58.200 -0.307 0.000 0.914 62 S CB 0.265 63.226 63.200 -0.399 0.000 0.776 62 S HN 0.476 nan 8.310 nan 0.000 0.523 63 A N 2.218 125.022 122.820 -0.028 0.000 3.409 63 A HA 0.587 4.906 4.320 -0.000 0.000 0.282 63 A C -2.683 174.921 177.584 0.034 0.000 1.064 63 A CA -1.164 50.881 52.037 0.014 0.000 0.889 63 A CB 0.313 19.310 19.000 -0.005 0.000 1.251 63 A HN 0.377 nan 8.150 nan 0.000 0.538 64 P HA 0.469 nan 4.420 nan 0.000 0.274 64 P C 0.565 177.904 177.300 0.064 0.000 1.260 64 P CA 0.037 63.185 63.100 0.080 0.000 0.793 64 P CB 0.690 32.465 31.700 0.125 0.000 1.048 70 G N 0.687 109.519 108.800 0.054 0.000 2.616 70 G HA2 0.520 4.479 3.960 -0.000 0.000 0.268 70 G HA3 0.520 4.479 3.960 -0.000 0.000 0.268 70 G C -0.703 174.275 174.900 0.128 0.000 1.213 70 G CA -0.212 44.931 45.100 0.072 0.000 0.926 70 G HN 0.577 nan 8.290 nan 0.000 0.523 71 T N 0.714 115.390 114.554 0.203 0.000 2.758 71 T HA 0.557 4.906 4.350 -0.000 0.000 0.285 71 T C 0.546 175.382 174.700 0.225 0.000 0.981 71 T CA -0.030 62.216 62.100 0.244 0.000 0.965 71 T CB 1.247 70.333 68.868 0.363 0.000 0.927 71 T HN 0.818 nan 8.240 nan 0.000 0.448 72 A N 4.631 127.557 122.820 0.176 0.000 2.462 72 A HA 0.725 5.045 4.320 -0.000 0.000 0.243 72 A C 0.123 177.825 177.584 0.197 0.000 1.076 72 A CA -0.414 51.717 52.037 0.157 0.000 0.773 72 A CB -0.091 18.974 19.000 0.109 0.000 1.010 72 A HN 0.952 nan 8.150 nan 0.000 0.493 73 L N -0.590 120.752 121.223 0.198 0.000 2.765 73 L HA 1.011 5.350 4.340 -0.000 0.000 0.263 73 L C -0.366 176.637 176.870 0.221 0.000 1.068 73 L CA -0.494 54.492 54.840 0.243 0.000 0.903 73 L CB 1.575 43.806 42.059 0.287 0.000 1.512 73 L HN 1.138 nan 8.230 nan 0.000 0.404 74 G N -0.289 108.672 108.800 0.267 0.000 2.673 74 G HA2 0.655 4.614 3.960 -0.000 0.000 0.292 74 G HA3 0.655 4.614 3.960 -0.000 0.000 0.292 74 G C -2.478 172.630 174.900 0.346 0.000 1.450 74 G CA -0.212 45.007 45.100 0.199 0.000 0.837 74 G HN 1.266 nan 8.290 nan 0.000 0.505 75 W N -0.408 120.940 121.300 0.080 0.000 3.074 75 W HA 0.808 5.469 4.660 0.001 0.000 0.332 75 W C -1.089 175.503 176.519 0.122 0.000 1.253 75 W CA -1.221 56.156 57.345 0.053 0.000 1.180 75 W CB 1.047 30.490 29.460 -0.029 0.000 1.445 75 W HN 0.615 nan 8.180 nan 0.000 0.573 76 T N 1.660 116.359 114.554 0.240 0.000 2.893 76 T HA 0.657 5.007 4.350 -0.000 0.000 0.291 76 T C -1.477 173.283 174.700 0.100 0.000 1.028 76 T CA -0.680 61.475 62.100 0.093 0.000 0.995 76 T CB 1.923 70.799 68.868 0.014 0.000 1.051 76 T HN 0.460 nan 8.240 nan 0.000 0.470 77 V N 1.793 121.644 119.914 -0.105 0.000 2.577 77 V HA 0.752 4.872 4.120 -0.000 0.000 0.303 77 V C -0.186 175.531 176.094 -0.629 0.000 1.042 77 V CA -0.994 61.064 62.300 -0.404 0.000 0.872 77 V CB 1.625 32.974 31.823 -0.790 0.000 0.998 77 V HN 1.120 nan 8.190 nan 0.000 0.423 78 A N 3.828 126.401 122.820 -0.412 0.000 2.290 78 A HA 0.615 4.935 4.320 -0.000 0.000 0.310 78 A C -0.663 176.725 177.584 -0.327 0.000 1.202 78 A CA -0.447 51.399 52.037 -0.318 0.000 0.837 78 A CB 0.295 19.238 19.000 -0.095 0.000 1.139 78 A HN 0.934 nan 8.150 nan 0.000 0.509 79 W N 2.751 123.988 121.300 -0.105 0.000 1.496 79 W HA 0.429 5.088 4.660 -0.002 0.000 0.422 79 W C 0.585 177.135 176.519 0.051 0.000 0.638 79 W CA -0.185 57.011 57.345 -0.248 0.000 2.105 79 W CB 0.281 29.540 29.460 -0.334 0.000 1.639 79 W HN 0.540 nan 8.180 nan 0.000 0.304 80 K N 2.798 123.423 120.400 0.375 0.000 2.507 80 K HA 0.303 4.622 4.320 -0.000 0.000 0.251 80 K C -0.652 176.143 176.600 0.325 0.000 0.943 80 K CA -0.605 55.867 56.287 0.310 0.000 0.794 80 K CB 0.559 33.148 32.500 0.147 0.000 1.188 80 K HN 0.166 nan 8.250 nan 0.000 0.428 81 N N 1.481 120.305 118.700 0.207 0.000 3.379 81 N HA 0.346 5.085 4.740 -0.000 0.000 0.350 81 N C -0.063 175.403 175.510 -0.073 0.000 1.553 81 N CA -0.643 52.407 53.050 0.000 0.000 0.712 81 N CB 0.084 38.448 38.487 -0.206 0.000 1.880 81 N HN 0.324 nan 8.380 nan 0.000 0.648 82 N N -1.186 117.371 118.700 -0.238 0.000 2.512 82 N HA 0.004 4.743 4.740 -0.000 0.000 0.183 82 N C 0.280 175.429 175.510 -0.602 0.000 1.073 82 N CA 0.905 53.675 53.050 -0.465 0.000 0.911 82 N CB -0.188 37.926 38.487 -0.621 0.000 0.964 82 N HN 0.499 nan 8.380 nan 0.000 0.447 83 Y N -0.185 120.102 120.300 -0.022 0.000 2.559 83 Y HA 0.330 4.879 4.550 -0.001 0.000 0.279 83 Y C 0.745 176.658 175.900 0.021 0.000 1.117 83 Y CA -0.085 58.012 58.100 -0.005 0.000 1.263 83 Y CB 0.591 39.039 38.460 -0.019 0.000 1.230 83 Y HN -0.206 nan 8.280 nan 0.000 0.528 84 R N 0.138 120.748 120.500 0.183 0.000 2.799 84 R HA 0.429 4.769 4.340 -0.000 0.000 0.270 84 R C -1.638 174.740 176.300 0.130 0.000 1.010 84 R CA -1.016 55.174 56.100 0.151 0.000 0.916 84 R CB 1.605 32.032 30.300 0.211 0.000 1.228 84 R HN -0.138 nan 8.270 nan 0.000 0.469 85 N N 0.043 118.755 118.700 0.020 0.000 2.500 85 N HA 0.308 5.048 4.740 -0.000 0.000 0.291 85 N C -0.816 174.519 175.510 -0.293 0.000 1.092 85 N CA -0.251 52.727 53.050 -0.119 0.000 0.890 85 N CB 2.127 40.480 38.487 -0.223 0.000 1.466 85 N HN 0.754 nan 8.380 nan 0.000 0.507 86 A N 2.100 124.837 122.820 -0.138 0.000 2.308 86 A HA 0.161 4.481 4.320 -0.000 0.000 0.217 86 A C -0.041 177.518 177.584 -0.042 0.000 1.216 86 A CA 0.168 52.143 52.037 -0.103 0.000 0.864 86 A CB -0.449 18.527 19.000 -0.040 0.000 0.902 86 A HN 0.794 nan 8.150 nan 0.000 0.499 87 H N 0.448 119.572 119.070 0.090 0.000 2.677 87 H HA -0.141 4.415 4.556 0.000 0.000 0.321 87 H C 0.085 175.448 175.328 0.059 0.000 1.171 87 H CA 0.832 56.917 56.048 0.061 0.000 1.139 87 H CB -2.083 27.699 29.762 0.034 0.000 1.515 87 H HN 0.855 nan 8.280 nan 0.000 0.423 88 S N -1.674 114.134 115.700 0.180 0.000 2.588 88 S HA 0.908 5.378 4.470 -0.000 0.000 0.269 88 S C -0.826 173.891 174.600 0.194 0.000 1.157 88 S CA -0.425 57.878 58.200 0.170 0.000 0.824 88 S CB 3.057 66.348 63.200 0.152 0.000 1.126 88 S HN 1.008 nan 8.310 nan 0.000 0.464 89 A N 0.839 123.721 122.820 0.103 0.000 2.549 89 A HA 0.855 5.175 4.320 -0.000 0.000 0.297 89 A C -0.605 176.923 177.584 -0.093 0.000 1.061 89 A CA -0.738 51.249 52.037 -0.083 0.000 0.690 89 A CB 1.719 20.658 19.000 -0.101 0.000 1.287 89 A HN 0.896 nan 8.150 nan 0.000 0.402 90 T N 1.887 116.282 114.554 -0.265 0.000 2.856 90 T HA 0.717 5.067 4.350 -0.000 0.000 0.283 90 T C -0.117 174.290 174.700 -0.489 0.000 1.008 90 T CA -0.126 61.711 62.100 -0.439 0.000 0.997 90 T CB 1.457 69.834 68.868 -0.818 0.000 0.992 90 T HN 1.025 nan 8.240 nan 0.000 0.454 91 T N 0.194 114.486 114.554 -0.436 0.000 2.807 91 T HA 0.608 4.958 4.350 -0.000 0.000 0.279 91 T C -1.006 173.463 174.700 -0.386 0.000 0.993 91 T CA -0.863 61.056 62.100 -0.301 0.000 0.970 91 T CB 1.073 69.850 68.868 -0.151 0.000 0.950 91 T HN 0.541 nan 8.240 nan 0.000 0.441 92 W N 1.734 122.643 121.300 -0.652 0.000 2.529 92 W HA 0.584 5.245 4.660 0.001 0.000 0.321 92 W C 0.025 176.232 176.519 -0.519 0.000 1.047 92 W CA -0.871 56.081 57.345 -0.654 0.000 1.216 92 W CB 2.292 30.916 29.460 -1.395 0.000 1.357 92 W HN 0.692 nan 8.180 nan 0.000 0.489 93 S N 1.812 117.483 115.700 -0.047 0.000 2.519 93 S HA 0.868 5.338 4.470 -0.000 0.000 0.309 93 S C -0.115 174.522 174.600 0.061 0.000 1.100 93 S CA -0.058 58.142 58.200 0.000 0.000 1.059 93 S CB 1.280 64.480 63.200 -0.001 0.000 1.008 93 S HN 0.745 nan 8.310 nan 0.000 0.478 94 G N 2.787 111.648 108.800 0.102 0.000 2.500 94 G HA2 0.547 4.507 3.960 -0.000 0.000 0.299 94 G HA3 0.547 4.507 3.960 -0.000 0.000 0.299 94 G C -2.131 172.862 174.900 0.155 0.000 1.242 94 G CA -0.721 44.462 45.100 0.138 0.000 0.859 94 G HN 0.830 nan 8.290 nan 0.000 0.481 95 Q N -1.237 118.663 119.800 0.167 0.000 2.379 95 Q HA 0.620 4.960 4.340 -0.000 0.000 0.278 95 Q C -1.879 174.241 176.000 0.201 0.000 1.068 95 Q CA -1.063 54.846 55.803 0.176 0.000 0.816 95 Q CB 2.774 31.590 28.738 0.130 0.000 1.387 95 Q HN 0.723 nan 8.270 nan 0.000 0.413 96 Y N 1.308 121.662 120.300 0.090 0.000 2.308 96 Y HA 0.573 5.123 4.550 -0.001 0.000 0.329 96 Y C -1.482 174.484 175.900 0.109 0.000 1.111 96 Y CA -0.647 57.497 58.100 0.074 0.000 1.179 96 Y CB 1.439 39.925 38.460 0.044 0.000 1.201 96 Y HN 0.491 nan 8.280 nan 0.000 0.483 97 V N 6.987 126.580 119.914 -0.536 0.000 2.409 97 V HA 0.533 4.652 4.120 -0.000 0.000 0.290 97 V C 0.456 176.171 176.094 -0.631 0.000 1.017 97 V CA -0.489 61.541 62.300 -0.451 0.000 0.841 97 V CB 1.083 32.825 31.823 -0.135 0.000 1.003 97 V HN 1.085 nan 8.190 nan 0.000 0.426 98 G N 2.409 110.842 108.800 -0.612 0.000 2.562 98 G HA2 0.783 4.743 3.960 -0.000 0.000 0.275 98 G HA3 0.783 4.743 3.960 -0.000 0.000 0.275 98 G C 0.209 175.055 174.900 -0.090 0.000 1.196 98 G CA 0.281 45.206 45.100 -0.292 0.000 0.908 98 G HN 1.402 nan 8.290 nan 0.000 0.524 99 G N -1.637 107.158 108.800 -0.009 0.000 2.339 99 G HA2 0.504 4.464 3.960 -0.000 0.000 0.275 99 G HA3 0.504 4.464 3.960 -0.000 0.000 0.275 99 G C 0.870 175.783 174.900 0.022 0.000 1.323 99 G CA 0.491 45.596 45.100 0.008 0.000 0.927 99 G HN 1.464 nan 8.290 nan 0.000 0.486 100 A N -0.207 122.624 122.820 0.019 0.000 1.883 100 A HA 0.194 4.514 4.320 -0.000 0.000 0.217 100 A C 1.330 178.928 177.584 0.024 0.000 1.186 100 A CA 2.369 54.417 52.037 0.019 0.000 0.624 100 A CB -0.700 18.310 19.000 0.016 0.000 0.822 100 A HN 1.322 nan 8.150 nan 0.000 0.444 101 E N 0.173 120.392 120.200 0.032 0.000 2.103 101 E HA 0.608 4.957 4.350 -0.000 0.000 0.254 101 E C -0.320 176.325 176.600 0.074 0.000 0.940 101 E CA -0.415 56.015 56.400 0.051 0.000 0.771 101 E CB 0.691 30.424 29.700 0.055 0.000 1.153 101 E HN 0.362 nan 8.360 nan 0.000 0.428 102 A N 4.647 127.526 122.820 0.098 0.000 2.477 102 A HA 0.333 4.653 4.320 -0.000 0.000 0.246 102 A C -0.115 177.684 177.584 0.359 0.000 1.078 102 A CA -0.250 51.898 52.037 0.185 0.000 0.770 102 A CB 0.369 19.527 19.000 0.264 0.000 1.011 102 A HN 0.688 nan 8.150 nan 0.000 0.494 103 R N 1.304 122.009 120.500 0.341 0.000 2.740 103 R HA 0.538 4.877 4.340 -0.000 0.000 0.273 103 R C -1.592 174.884 176.300 0.294 0.000 0.998 103 R CA -0.638 55.708 56.100 0.409 0.000 0.900 103 R CB 1.993 32.436 30.300 0.238 0.000 1.223 103 R HN 0.692 nan 8.270 nan 0.000 0.466 104 I N 2.574 123.317 120.570 0.289 0.000 2.382 104 I HA 0.257 4.427 4.170 -0.000 0.000 0.285 104 I C -0.625 175.693 176.117 0.335 0.000 1.007 104 I CA -0.805 60.617 61.300 0.203 0.000 1.142 104 I CB 1.566 39.541 38.000 -0.043 0.000 1.289 104 I HN 0.244 nan 8.210 nan 0.000 0.453 105 N N 5.160 124.013 118.700 0.256 0.000 2.426 105 N HA 0.463 5.203 4.740 -0.000 0.000 0.275 105 N C -0.278 175.385 175.510 0.256 0.000 1.019 105 N CA -0.224 52.972 53.050 0.244 0.000 0.941 105 N CB 2.042 40.625 38.487 0.160 0.000 1.123 105 N HN 0.629 nan 8.380 nan 0.000 0.486 106 T N -1.171 113.568 114.554 0.309 0.000 2.887 106 T HA 0.531 4.881 4.350 -0.000 0.000 0.292 106 T C -0.638 174.201 174.700 0.232 0.000 1.087 106 T CA -0.894 61.382 62.100 0.293 0.000 1.009 106 T CB 2.095 71.243 68.868 0.467 0.000 1.203 106 T HN 0.294 nan 8.240 nan 0.000 0.518 107 Q N 0.568 120.449 119.800 0.135 0.000 2.387 107 Q HA 0.581 4.921 4.340 -0.000 0.000 0.273 107 Q C -1.157 174.832 176.000 -0.019 0.000 1.089 107 Q CA -1.011 54.782 55.803 -0.016 0.000 0.824 107 Q CB 2.670 31.365 28.738 -0.072 0.000 1.367 107 Q HN 0.861 nan 8.270 nan 0.000 0.443 108 W N 1.168 122.370 121.300 -0.164 0.000 3.029 108 W HA 0.747 5.406 4.660 -0.001 0.000 0.339 108 W C -2.062 174.271 176.519 -0.309 0.000 1.198 108 W CA -1.007 56.103 57.345 -0.392 0.000 1.148 108 W CB 0.761 29.743 29.460 -0.796 0.000 1.451 108 W HN 0.435 nan 8.180 nan 0.000 0.564 109 L N 3.131 124.396 121.223 0.069 0.000 2.385 109 L HA 0.440 4.780 4.340 -0.000 0.000 0.273 109 L C -1.008 175.897 176.870 0.058 0.000 0.990 109 L CA -1.031 53.846 54.840 0.062 0.000 0.821 109 L CB 2.065 44.100 42.059 -0.040 0.000 1.279 109 L HN 0.293 nan 8.230 nan 0.000 0.412 110 L N 2.972 124.275 121.223 0.134 0.000 2.294 110 L HA 0.580 4.920 4.340 -0.000 0.000 0.283 110 L C -0.459 176.419 176.870 0.013 0.000 1.015 110 L CA 0.306 55.157 54.840 0.018 0.000 0.831 110 L CB 1.550 43.608 42.059 -0.003 0.000 1.217 110 L HN 0.470 nan 8.230 nan 0.000 0.420 111 T N 3.159 117.710 114.554 -0.006 0.000 2.824 111 T HA 0.555 4.905 4.350 -0.000 0.000 0.280 111 T C -0.117 174.586 174.700 0.006 0.000 0.995 111 T CA -0.386 61.709 62.100 -0.009 0.000 1.009 111 T CB 1.214 70.073 68.868 -0.016 0.000 0.955 111 T HN 0.643 nan 8.240 nan 0.000 0.452 112 S N 1.392 117.087 115.700 -0.008 0.000 2.565 112 S HA 0.638 5.108 4.470 -0.000 0.000 0.290 112 S C 0.701 175.302 174.600 0.001 0.000 1.150 112 S CA -0.861 57.343 58.200 0.007 0.000 1.058 112 S CB 1.326 64.517 63.200 -0.015 0.000 1.032 112 S HN 0.899 nan 8.310 nan 0.000 0.510 113 G N 1.808 110.624 108.800 0.026 0.000 2.378 113 G HA2 0.478 4.437 3.960 -0.000 0.000 0.255 113 G HA3 0.478 4.437 3.960 -0.000 0.000 0.255 113 G C 0.036 174.919 174.900 -0.027 0.000 1.270 113 G CA -0.227 44.872 45.100 -0.002 0.000 0.876 113 G HN 0.714 nan 8.290 nan 0.000 0.521 114 T N -1.266 113.264 114.554 -0.039 0.000 2.812 114 T HA 0.725 5.074 4.350 -0.000 0.000 0.294 114 T C 0.483 175.160 174.700 -0.040 0.000 1.159 114 T CA -0.113 61.957 62.100 -0.050 0.000 1.008 114 T CB 1.407 70.230 68.868 -0.075 0.000 1.289 114 T HN 0.852 nan 8.240 nan 0.000 0.514 115 T N -0.627 113.906 114.554 -0.036 0.000 2.788 115 T HA 0.320 4.670 4.350 -0.000 0.000 0.287 115 T C 1.140 175.837 174.700 -0.006 0.000 1.007 115 T CA -0.502 61.587 62.100 -0.018 0.000 1.005 115 T CB 0.383 69.244 68.868 -0.012 0.000 1.012 115 T HN 0.656 nan 8.240 nan 0.000 0.530 116 E N 0.665 120.871 120.200 0.010 0.000 2.110 116 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 116 E C 2.442 179.079 176.600 0.060 0.000 0.988 116 E CA 1.427 57.844 56.400 0.029 0.000 0.804 116 E CB -0.699 29.018 29.700 0.029 0.000 0.745 116 E HN 0.835 nan 8.360 nan 0.000 0.458 117 A N 1.547 124.404 122.820 0.062 0.000 2.015 117 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 117 A C 1.638 179.312 177.584 0.151 0.000 1.163 117 A CA 1.163 53.267 52.037 0.111 0.000 0.646 117 A CB -0.123 18.927 19.000 0.082 0.000 0.806 117 A HN 0.094 nan 8.150 nan 0.000 0.448 118 N N -0.681 118.036 118.700 0.028 0.000 2.205 118 N HA 0.237 4.977 4.740 -0.000 0.000 0.201 118 N C 1.409 176.769 175.510 -0.251 0.000 1.128 118 N CA 0.756 53.725 53.050 -0.134 0.000 0.867 118 N CB 0.061 38.464 38.487 -0.141 0.000 0.996 118 N HN 0.389 nan 8.380 nan 0.000 0.503 119 A N 1.352 124.122 122.820 -0.083 0.000 1.978 119 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 119 A C 1.887 179.424 177.584 -0.078 0.000 1.170 119 A CA 0.999 52.998 52.037 -0.064 0.000 0.636 119 A CB -0.971 18.037 19.000 0.013 0.000 0.810 119 A HN 0.642 nan 8.150 nan 0.000 0.448 120 W N 0.978 122.275 121.300 -0.005 0.000 2.392 120 W HA -0.067 4.591 4.660 -0.003 0.000 0.279 120 W C 0.796 177.311 176.519 -0.007 0.000 1.225 120 W CA 1.364 58.704 57.345 -0.007 0.000 1.233 120 W CB -0.281 29.174 29.460 -0.007 0.000 1.122 120 W HN 0.396 nan 8.180 nan 0.000 0.561 121 K N 1.917 121.732 120.400 -0.975 0.000 2.832 121 K HA 0.152 4.471 4.320 -0.000 0.000 0.211 121 K C 0.804 177.159 176.600 -0.409 0.000 1.112 121 K CA 0.557 56.352 56.287 -0.820 0.000 1.108 121 K CB -0.468 31.281 32.500 -1.253 0.000 0.899 121 K HN 0.109 nan 8.250 nan 0.000 0.464 122 S N -0.859 114.689 115.700 -0.254 0.000 2.524 122 S HA 0.092 4.562 4.470 -0.000 0.000 0.216 122 S C 0.185 174.731 174.600 -0.090 0.000 0.987 122 S CA -0.151 57.959 58.200 -0.149 0.000 0.909 122 S CB -0.052 63.086 63.200 -0.104 0.000 0.781 122 S HN 0.227 nan 8.310 nan 0.000 0.521 123 T N 2.630 117.137 114.554 -0.078 0.000 2.840 123 T HA 0.570 4.920 4.350 -0.000 0.000 0.287 123 T C -0.634 174.050 174.700 -0.027 0.000 0.991 123 T CA -0.599 61.478 62.100 -0.037 0.000 0.964 123 T CB 1.492 70.344 68.868 -0.027 0.000 0.954 123 T HN 0.184 nan 8.240 nan 0.000 0.438 124 L N 2.704 123.936 121.223 0.015 0.000 2.360 124 L HA 0.811 5.151 4.340 -0.000 0.000 0.271 124 L C -0.094 176.764 176.870 -0.019 0.000 1.057 124 L CA -1.032 53.828 54.840 0.034 0.000 0.803 124 L CB 1.509 43.658 42.059 0.150 0.000 1.207 124 L HN 0.335 nan 8.230 nan 0.000 0.445 125 V N 0.967 120.753 119.914 -0.212 0.000 2.823 125 V HA 0.982 5.102 4.120 -0.000 0.000 0.312 125 V C -0.190 175.319 176.094 -0.975 0.000 1.072 125 V CA 0.103 62.111 62.300 -0.487 0.000 0.937 125 V CB 1.889 33.545 31.823 -0.278 0.000 1.013 125 V HN 0.875 nan 8.190 nan 0.000 0.430 126 G N 3.543 111.334 108.800 -1.681 0.000 2.619 126 G HA2 0.696 4.656 3.960 -0.000 0.000 0.305 126 G HA3 0.696 4.656 3.960 -0.000 0.000 0.305 126 G C -1.674 172.454 174.900 -1.287 0.000 1.330 126 G CA -0.256 43.811 45.100 -1.723 0.000 0.789 126 G HN 1.484 nan 8.290 nan 0.000 0.487 127 H N -1.492 117.191 119.070 -0.646 0.000 2.894 127 H HA 0.792 5.347 4.556 -0.001 0.000 0.367 127 H C -1.919 173.536 175.328 0.212 0.000 1.144 127 H CA -0.967 54.973 56.048 -0.180 0.000 1.180 127 H CB 2.682 32.385 29.762 -0.098 0.000 1.758 127 H HN 0.316 nan 8.280 nan 0.000 0.541 128 D N 1.447 122.087 120.400 0.401 0.000 2.671 128 D HA 0.420 5.060 4.640 -0.000 0.000 0.232 128 D C -0.730 175.677 176.300 0.178 0.000 1.114 128 D CA -0.513 53.652 54.000 0.275 0.000 0.858 128 D CB 2.529 43.533 40.800 0.339 0.000 1.544 128 D HN 0.650 nan 8.370 nan 0.000 0.471 129 T N 1.387 115.942 114.554 0.000 0.000 2.812 129 T HA 0.509 4.858 4.350 -0.000 0.000 0.282 129 T C -0.628 174.047 174.700 -0.042 0.000 0.990 129 T CA -0.450 61.705 62.100 0.092 0.000 0.960 129 T CB 0.381 69.333 68.868 0.141 0.000 0.948 129 T HN 0.064 nan 8.240 nan 0.000 0.438 130 F N 1.624 121.746 119.950 0.285 0.000 2.443 130 F HA 0.516 5.043 4.527 -0.001 0.000 0.335 130 F C 0.975 177.081 175.800 0.510 0.000 1.104 130 F CA -0.710 57.513 58.000 0.372 0.000 1.013 130 F CB 1.807 40.993 39.000 0.311 0.000 1.136 130 F HN 0.338 nan 8.300 nan 0.000 0.470 131 T N 3.109 118.060 114.554 0.661 0.000 2.797 131 T HA 0.253 4.603 4.350 -0.000 0.000 0.279 131 T C -0.432 174.513 174.700 0.407 0.000 0.991 131 T CA -0.902 61.496 62.100 0.498 0.000 0.979 131 T CB 1.288 70.326 68.868 0.283 0.000 0.943 131 T HN 0.419 nan 8.240 nan 0.000 0.444 132 K N 2.709 123.119 120.400 0.017 0.000 2.249 132 K HA 0.532 4.852 4.320 -0.000 0.000 0.280 132 K C 0.071 176.499 176.600 -0.287 0.000 1.033 132 K CA -0.546 55.340 56.287 -0.669 0.000 0.946 132 K CB 0.549 32.346 32.500 -1.172 0.000 1.005 132 K HN 0.489 nan 8.250 nan 0.000 0.469 133 V N 0.000 119.750 119.914 -0.273 0.000 2.409 133 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 133 V CA 0.000 62.240 62.300 -0.100 0.000 1.235 133 V CB 0.000 31.888 31.823 0.108 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556