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 1rxk_1_A DATA FIRST_RESID 15 DATA SEQUENCE AGITGTWYNQ LGSTFIVTAG ADGALTGTYE SAXXXEIKRY VLTGRYDSAP DATA SEQUENCE ATDGSGTALG WTVAWKNNYR NAHSATTWSG QYVGGAEARI NTQWLLTSGT DATA SEQUENCE TEANAWKSTR VGHDTFTKVK P 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 0.000 177.505 177.584 -0.132 0.000 1.274 15 A CA 0.000 51.972 52.037 -0.108 0.000 0.836 15 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 16 G N -0.020 108.663 108.800 -0.194 0.000 2.572 16 G HA2 0.220 4.180 3.960 -0.001 0.000 0.216 16 G HA3 0.220 4.180 3.960 -0.001 0.000 0.216 16 G C 1.149 175.811 174.900 -0.396 0.000 1.133 16 G CA 1.310 46.278 45.100 -0.221 0.000 0.791 16 G HN 0.453 nan 8.290 nan 0.000 0.538 17 I N 0.490 120.746 120.570 -0.522 0.000 2.585 17 I HA 0.014 4.184 4.170 -0.001 0.000 0.254 17 I C 1.045 177.077 176.117 -0.142 0.000 1.129 17 I CA 0.251 61.310 61.300 -0.400 0.000 1.455 17 I CB -0.259 37.341 38.000 -0.666 0.000 1.111 17 I HN -0.099 nan 8.210 nan 0.000 0.433 18 T N 1.870 116.282 114.554 -0.237 0.000 2.934 18 T HA 0.383 4.733 4.350 -0.001 0.000 0.306 18 T C 0.347 174.932 174.700 -0.191 0.000 1.042 18 T CA 0.975 62.944 62.100 -0.219 0.000 1.145 18 T CB 0.642 69.394 68.868 -0.193 0.000 0.982 18 T HN 0.690 nan 8.240 nan 0.000 0.544 19 G N 2.623 111.274 108.800 -0.249 0.000 2.280 19 G HA2 0.125 4.084 3.960 -0.001 0.000 0.277 19 G HA3 0.125 4.084 3.960 -0.001 0.000 0.277 19 G C -0.759 173.895 174.900 -0.411 0.000 1.288 19 G CA -0.777 44.134 45.100 -0.315 0.000 1.075 19 G HN 0.761 nan 8.290 nan 0.000 0.480 20 T N 0.382 114.626 114.554 -0.516 0.000 2.824 20 T HA 0.647 4.997 4.350 -0.001 0.000 0.280 20 T C -1.114 173.109 174.700 -0.795 0.000 0.995 20 T CA 0.184 61.946 62.100 -0.563 0.000 1.009 20 T CB 1.234 69.824 68.868 -0.463 0.000 0.955 20 T HN 0.513 nan 8.240 nan 0.000 0.452 21 W N 1.452 122.380 121.300 -0.619 0.000 2.936 21 W HA 0.619 5.278 4.660 -0.001 0.000 0.338 21 W C -1.445 174.882 176.519 -0.321 0.000 1.121 21 W CA -0.919 56.234 57.345 -0.320 0.000 1.209 21 W CB 1.420 30.804 29.460 -0.126 0.000 1.420 21 W HN 0.567 nan 8.180 nan 0.000 0.516 22 Y N 2.486 123.106 120.300 0.534 0.000 2.406 22 Y HA 0.305 4.855 4.550 -0.000 0.000 0.340 22 Y C 0.372 176.463 175.900 0.318 0.000 0.975 22 Y CA -1.269 57.047 58.100 0.359 0.000 1.056 22 Y CB 1.270 39.833 38.460 0.171 0.000 1.210 22 Y HN 0.422 nan 8.280 nan 0.000 0.448 23 N N 0.937 119.787 118.700 0.250 0.000 2.491 23 N HA 0.086 4.825 4.740 -0.001 0.000 0.279 23 N C 0.886 176.417 175.510 0.036 0.000 1.236 23 N CA -0.706 52.276 53.050 -0.113 0.000 0.982 23 N CB 0.497 38.618 38.487 -0.609 0.000 1.194 23 N HN 0.620 nan 8.380 nan 0.000 0.582 24 Q N -0.255 119.545 119.800 -0.000 0.000 2.364 24 Q HA -0.038 4.302 4.340 -0.001 0.000 0.207 24 Q C 1.046 177.079 176.000 0.054 0.000 0.970 24 Q CA 1.375 57.205 55.803 0.044 0.000 0.888 24 Q CB -0.578 28.188 28.738 0.047 0.000 0.951 24 Q HN 0.752 nan 8.270 nan 0.000 0.469 25 L N -0.354 120.908 121.223 0.064 0.000 2.558 25 L HA 0.228 4.567 4.340 -0.001 0.000 0.225 25 L C 1.166 178.087 176.870 0.084 0.000 1.128 25 L CA 0.526 55.411 54.840 0.075 0.000 0.868 25 L CB -0.014 42.101 42.059 0.093 0.000 1.006 25 L HN 0.492 nan 8.230 nan 0.000 0.454 26 G N -0.811 108.049 108.800 0.101 0.000 2.159 26 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.227 26 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.227 26 G C 0.234 175.222 174.900 0.146 0.000 0.986 26 G CA 0.107 45.272 45.100 0.109 0.000 0.651 26 G HN 0.268 nan 8.290 nan 0.000 0.523 27 S N 0.312 116.113 115.700 0.168 0.000 2.610 27 S HA 0.716 5.185 4.470 -0.001 0.000 0.273 27 S C 0.195 174.865 174.600 0.117 0.000 1.274 27 S CA 0.247 58.533 58.200 0.144 0.000 1.023 27 S CB 1.668 64.998 63.200 0.218 0.000 0.962 27 S HN 0.439 nan 8.310 nan 0.000 0.523 28 T N 2.793 117.314 114.554 -0.054 0.000 2.848 28 T HA 0.489 4.838 4.350 -0.001 0.000 0.285 28 T C -1.344 173.163 174.700 -0.320 0.000 0.995 28 T CA -0.365 61.666 62.100 -0.117 0.000 0.970 28 T CB 0.687 69.534 68.868 -0.035 0.000 0.976 28 T HN 0.429 nan 8.240 nan 0.000 0.441 29 F N 4.536 124.198 119.950 -0.479 0.000 2.427 29 F HA 0.708 5.234 4.527 -0.001 0.000 0.348 29 F C -1.438 174.139 175.800 -0.373 0.000 1.125 29 F CA -2.116 55.555 58.000 -0.549 0.000 0.989 29 F CB 0.355 38.950 39.000 -0.673 0.000 1.165 29 F HN 0.438 nan 8.300 nan 0.000 0.442 30 I N 7.159 127.542 120.570 -0.313 0.000 2.406 30 I HA 0.545 4.715 4.170 -0.001 0.000 0.290 30 I C -1.016 174.826 176.117 -0.459 0.000 0.999 30 I CA -0.998 60.065 61.300 -0.396 0.000 1.124 30 I CB 1.846 39.704 38.000 -0.237 0.000 1.289 30 I HN 0.429 nan 8.210 nan 0.000 0.441 31 V N 5.134 124.700 119.914 -0.579 0.000 2.925 31 V HA 0.574 4.694 4.120 -0.001 0.000 0.311 31 V C -0.598 175.284 176.094 -0.352 0.000 1.104 31 V CA -0.072 61.912 62.300 -0.527 0.000 0.954 31 V CB 2.742 34.025 31.823 -0.899 0.000 1.022 31 V HN 0.757 nan 8.190 nan 0.000 0.427 32 T N 5.354 119.758 114.554 -0.250 0.000 2.779 32 T HA 0.713 5.062 4.350 -0.001 0.000 0.280 32 T C -0.230 174.361 174.700 -0.182 0.000 0.987 32 T CA 0.018 62.003 62.100 -0.191 0.000 0.966 32 T CB 1.401 70.195 68.868 -0.124 0.000 0.933 32 T HN 1.071 nan 8.240 nan 0.000 0.442 33 A N 2.858 125.544 122.820 -0.224 0.000 2.252 33 A HA 0.735 5.055 4.320 -0.001 0.000 0.309 33 A C 0.778 178.353 177.584 -0.016 0.000 1.285 33 A CA -0.629 51.269 52.037 -0.233 0.000 0.900 33 A CB 0.212 18.827 19.000 -0.642 0.000 1.157 33 A HN 0.932 nan 8.150 nan 0.000 0.536 34 G N 0.376 109.257 108.800 0.134 0.000 2.537 34 G HA2 0.478 4.438 3.960 -0.001 0.000 0.273 34 G HA3 0.478 4.438 3.960 -0.001 0.000 0.273 34 G C 1.047 176.052 174.900 0.175 0.000 1.189 34 G CA 0.090 45.257 45.100 0.113 0.000 0.881 34 G HN 1.269 nan 8.290 nan 0.000 0.535 35 A N -0.081 122.793 122.820 0.090 0.000 2.019 35 A HA 0.006 4.326 4.320 -0.001 0.000 0.219 35 A C 1.622 179.225 177.584 0.031 0.000 1.164 35 A CA 1.930 54.011 52.037 0.074 0.000 0.644 35 A CB -0.073 18.948 19.000 0.035 0.000 0.805 35 A HN 0.491 nan 8.150 nan 0.000 0.449 36 D N -2.752 117.648 120.400 0.001 0.000 2.395 36 D HA 0.379 5.019 4.640 -0.001 0.000 0.213 36 D C 1.025 177.235 176.300 -0.150 0.000 1.110 36 D CA 1.089 55.052 54.000 -0.062 0.000 0.835 36 D CB 0.670 41.450 40.800 -0.034 0.000 0.965 36 D HN 0.469 nan 8.370 nan 0.000 0.505 37 G N -0.389 108.292 108.800 -0.197 0.000 2.273 37 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.162 37 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.162 37 G C 0.459 175.372 174.900 0.020 0.000 1.006 37 G CA -0.165 44.687 45.100 -0.413 0.000 0.704 37 G HN 0.449 nan 8.290 nan 0.000 0.487 38 A N 0.557 123.461 122.820 0.140 0.000 2.388 38 A HA 0.765 5.085 4.320 -0.001 0.000 0.257 38 A C 0.144 177.854 177.584 0.210 0.000 1.095 38 A CA 0.187 52.315 52.037 0.152 0.000 0.791 38 A CB 0.393 19.444 19.000 0.084 0.000 1.029 38 A HN 0.787 nan 8.150 nan 0.000 0.489 39 L N 2.310 123.625 121.223 0.153 0.000 2.333 39 L HA 0.623 4.963 4.340 -0.001 0.000 0.280 39 L C 0.120 177.009 176.870 0.032 0.000 1.004 39 L CA -0.438 54.440 54.840 0.063 0.000 0.820 39 L CB 2.211 44.322 42.059 0.087 0.000 1.247 39 L HN 0.897 nan 8.230 nan 0.000 0.416 40 T N -0.583 113.955 114.554 -0.027 0.000 2.909 40 T HA 0.937 5.287 4.350 -0.001 0.000 0.299 40 T C -0.216 174.438 174.700 -0.076 0.000 1.073 40 T CA -0.367 61.717 62.100 -0.027 0.000 0.999 40 T CB 2.595 71.452 68.868 -0.018 0.000 1.098 40 T HN 0.898 nan 8.240 nan 0.000 0.477 41 G N 0.924 109.693 108.800 -0.052 0.000 2.356 41 G HA2 0.598 4.558 3.960 -0.001 0.000 0.281 41 G HA3 0.598 4.558 3.960 -0.001 0.000 0.281 41 G C -0.937 173.953 174.900 -0.016 0.000 1.246 41 G CA -0.127 44.928 45.100 -0.075 0.000 0.889 41 G HN 1.560 nan 8.290 nan 0.000 0.486 42 T N -2.681 111.869 114.554 -0.007 0.000 2.909 42 T HA 0.678 5.028 4.350 -0.001 0.000 0.299 42 T C -1.716 173.060 174.700 0.127 0.000 1.073 42 T CA -0.580 61.558 62.100 0.064 0.000 0.999 42 T CB 2.376 71.263 68.868 0.032 0.000 1.098 42 T HN 1.011 nan 8.240 nan 0.000 0.477 43 Y N 0.813 121.160 120.300 0.078 0.000 2.376 43 Y HA 0.593 5.142 4.550 -0.001 0.000 0.340 43 Y C -0.250 175.806 175.900 0.259 0.000 0.965 43 Y CA -0.858 57.317 58.100 0.125 0.000 1.078 43 Y CB 1.885 40.367 38.460 0.037 0.000 1.193 43 Y HN 0.932 nan 8.280 nan 0.000 0.452 44 E N 4.021 124.287 120.200 0.109 0.000 2.155 44 E HA 0.341 4.691 4.350 -0.001 0.000 0.264 44 E C -1.129 175.638 176.600 0.278 0.000 0.886 44 E CA -0.408 56.140 56.400 0.247 0.000 0.752 44 E CB 1.277 31.040 29.700 0.104 0.000 1.133 44 E HN 0.621 nan 8.360 nan 0.000 0.414 45 S N 2.348 118.337 115.700 0.483 0.000 2.632 45 S HA 0.625 5.095 4.470 -0.001 0.000 0.267 45 S C 0.068 174.799 174.600 0.219 0.000 1.276 45 S CA -0.161 58.279 58.200 0.400 0.000 0.998 45 S CB 1.022 64.395 63.200 0.289 0.000 0.953 45 S HN 0.630 nan 8.310 nan 0.000 0.547 51 I N 1.230 121.623 120.570 -0.296 0.000 2.830 51 I HA -0.107 4.063 4.170 -0.001 0.000 0.263 51 I C 1.682 177.750 176.117 -0.082 0.000 1.230 51 I CA 1.031 62.132 61.300 -0.332 0.000 1.480 51 I CB 0.035 37.854 38.000 -0.302 0.000 1.095 51 I HN -0.145 nan 8.210 nan 0.000 0.455 52 K N 0.470 120.863 120.400 -0.012 0.000 2.358 52 K HA 0.210 4.530 4.320 -0.001 0.000 0.197 52 K C 0.290 177.023 176.600 0.221 0.000 1.025 52 K CA -0.077 56.318 56.287 0.179 0.000 1.104 52 K CB 0.526 33.127 32.500 0.167 0.000 0.855 52 K HN 0.181 nan 8.250 nan 0.000 0.531 53 R N 0.604 121.079 120.500 -0.042 0.000 2.407 53 R HA 0.347 4.687 4.340 -0.001 0.000 0.303 53 R C -1.158 175.001 176.300 -0.236 0.000 0.981 53 R CA -0.433 55.680 56.100 0.021 0.000 0.905 53 R CB 0.970 31.281 30.300 0.019 0.000 1.099 53 R HN -0.087 nan 8.270 nan 0.000 0.459 54 Y N 0.042 120.436 120.300 0.157 0.000 2.524 54 Y HA 0.248 4.798 4.550 -0.000 0.000 0.347 54 Y C 0.118 176.033 175.900 0.026 0.000 1.005 54 Y CA -1.000 57.145 58.100 0.075 0.000 1.025 54 Y CB 1.563 40.017 38.460 -0.011 0.000 1.275 54 Y HN 0.172 nan 8.280 nan 0.000 0.460 55 V N 4.200 124.194 119.914 0.133 0.000 2.740 55 V HA 0.183 4.302 4.120 -0.001 0.000 0.303 55 V C -0.214 175.914 176.094 0.057 0.000 1.054 55 V CA -0.080 62.263 62.300 0.071 0.000 1.106 55 V CB 0.429 32.277 31.823 0.041 0.000 0.957 55 V HN 0.568 nan 8.190 nan 0.000 0.486 56 L N 3.022 124.281 121.223 0.061 0.000 2.370 56 L HA 0.998 5.338 4.340 -0.001 0.000 0.266 56 L C -0.490 176.426 176.870 0.077 0.000 1.002 56 L CA -0.142 54.746 54.840 0.081 0.000 0.818 56 L CB 2.326 44.443 42.059 0.096 0.000 1.325 56 L HN 0.566 nan 8.230 nan 0.000 0.418 57 T N 0.759 115.386 114.554 0.122 0.000 2.916 57 T HA 0.928 5.278 4.350 -0.001 0.000 0.305 57 T C -0.471 174.342 174.700 0.189 0.000 1.119 57 T CA 0.171 62.341 62.100 0.115 0.000 1.008 57 T CB 1.463 70.377 68.868 0.076 0.000 1.129 57 T HN 1.384 nan 8.240 nan 0.000 0.480 58 G N 2.575 111.484 108.800 0.181 0.000 2.494 58 G HA2 0.671 4.631 3.960 -0.001 0.000 0.308 58 G HA3 0.671 4.631 3.960 -0.001 0.000 0.308 58 G C -1.999 173.016 174.900 0.192 0.000 1.263 58 G CA -0.753 44.485 45.100 0.229 0.000 0.840 58 G HN 0.728 nan 8.290 nan 0.000 0.479 59 R N -1.140 119.491 120.500 0.218 0.000 2.774 59 R HA 0.633 4.973 4.340 -0.001 0.000 0.272 59 R C -1.624 174.846 176.300 0.283 0.000 1.000 59 R CA -0.657 55.562 56.100 0.199 0.000 0.906 59 R CB 1.673 32.034 30.300 0.102 0.000 1.227 59 R HN 0.912 nan 8.270 nan 0.000 0.468 60 Y N -2.206 118.132 120.300 0.064 0.000 2.615 60 Y HA 0.442 4.991 4.550 -0.001 0.000 0.341 60 Y C -0.839 175.088 175.900 0.044 0.000 1.089 60 Y CA -1.639 56.498 58.100 0.062 0.000 1.049 60 Y CB 1.011 39.497 38.460 0.043 0.000 1.296 60 Y HN 0.431 nan 8.280 nan 0.000 0.470 61 D N 1.411 121.792 120.400 -0.032 0.000 2.344 61 D HA 0.128 4.768 4.640 -0.001 0.000 0.253 61 D C 0.687 176.854 176.300 -0.221 0.000 1.255 61 D CA 0.529 54.459 54.000 -0.117 0.000 0.894 61 D CB 0.853 41.674 40.800 0.034 0.000 1.067 61 D HN 0.685 nan 8.370 nan 0.000 0.492 62 S N 2.295 117.733 115.700 -0.436 0.000 2.603 62 S HA 0.223 4.693 4.470 -0.001 0.000 0.220 62 S C 0.782 175.349 174.600 -0.055 0.000 0.967 62 S CA -0.136 57.873 58.200 -0.318 0.000 0.920 62 S CB 0.291 63.268 63.200 -0.372 0.000 0.773 62 S HN 0.464 nan 8.310 nan 0.000 0.529 63 A N 2.497 125.297 122.820 -0.034 0.000 3.127 63 A HA 0.605 4.925 4.320 -0.001 0.000 0.319 63 A C -2.735 174.870 177.584 0.034 0.000 1.104 63 A CA -1.302 50.743 52.037 0.013 0.000 0.802 63 A CB 0.470 19.468 19.000 -0.003 0.000 1.193 63 A HN 0.325 nan 8.150 nan 0.000 0.479 64 P HA 0.424 nan 4.420 nan 0.000 0.272 64 P C 0.429 177.766 177.300 0.062 0.000 1.240 64 P CA -0.034 63.114 63.100 0.079 0.000 0.791 64 P CB 0.778 32.553 31.700 0.125 0.000 0.978 65 A N 1.107 123.960 122.820 0.056 0.000 2.448 65 A HA 0.342 4.661 4.320 -0.001 0.000 0.239 65 A C 0.845 178.457 177.584 0.047 0.000 1.080 65 A CA 0.263 52.326 52.037 0.044 0.000 0.779 65 A CB -0.658 18.366 19.000 0.038 0.000 1.026 65 A HN 0.622 nan 8.150 nan 0.000 0.499 66 T N -1.256 113.321 114.554 0.038 0.000 3.256 66 T HA 0.386 4.735 4.350 -0.001 0.000 0.249 66 T C -0.443 174.276 174.700 0.032 0.000 0.975 66 T CA 0.161 62.284 62.100 0.037 0.000 1.011 66 T CB -0.331 68.557 68.868 0.033 0.000 1.127 66 T HN 0.656 nan 8.240 nan 0.000 0.543 67 D N -0.441 119.978 120.400 0.032 0.000 2.540 67 D HA 0.289 4.929 4.640 -0.001 0.000 0.229 67 D C 1.463 177.779 176.300 0.027 0.000 1.250 67 D CA -0.139 53.877 54.000 0.027 0.000 0.817 67 D CB -0.280 40.534 40.800 0.023 0.000 1.060 67 D HN 0.504 nan 8.370 nan 0.000 0.508 68 G N -0.151 108.668 108.800 0.031 0.000 2.157 68 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.239 68 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.239 68 G C 0.327 175.244 174.900 0.028 0.000 0.982 68 G CA 0.144 45.261 45.100 0.028 0.000 0.650 68 G HN 0.395 nan 8.290 nan 0.000 0.527 69 S N 0.241 115.962 115.700 0.036 0.000 2.603 69 S HA 0.601 5.071 4.470 -0.001 0.000 0.268 69 S C 1.211 175.840 174.600 0.049 0.000 1.317 69 S CA 0.111 58.334 58.200 0.039 0.000 1.012 69 S CB 1.288 64.514 63.200 0.043 0.000 0.926 69 S HN 1.233 nan 8.310 nan 0.000 0.539 70 G N 0.629 109.457 108.800 0.047 0.000 2.651 70 G HA2 0.388 4.348 3.960 -0.001 0.000 0.260 70 G HA3 0.388 4.348 3.960 -0.001 0.000 0.260 70 G C -0.660 174.314 174.900 0.123 0.000 1.216 70 G CA -0.415 44.723 45.100 0.064 0.000 0.913 70 G HN 0.576 nan 8.290 nan 0.000 0.535 71 T N 0.809 115.482 114.554 0.198 0.000 2.756 71 T HA 0.554 4.904 4.350 -0.001 0.000 0.290 71 T C 0.587 175.420 174.700 0.221 0.000 0.985 71 T CA -0.007 62.239 62.100 0.243 0.000 0.955 71 T CB 1.129 70.215 68.868 0.363 0.000 0.930 71 T HN 0.823 nan 8.240 nan 0.000 0.451 72 A N 4.057 126.979 122.820 0.171 0.000 2.462 72 A HA 0.639 4.959 4.320 -0.001 0.000 0.243 72 A C -0.284 177.419 177.584 0.199 0.000 1.076 72 A CA -0.216 51.914 52.037 0.155 0.000 0.773 72 A CB -0.316 18.748 19.000 0.107 0.000 1.010 72 A HN 0.778 nan 8.150 nan 0.000 0.493 73 L N -1.140 120.205 121.223 0.203 0.000 2.775 73 L HA 0.975 5.314 4.340 -0.001 0.000 0.263 73 L C -0.268 176.744 176.870 0.236 0.000 1.017 73 L CA -0.215 54.780 54.840 0.259 0.000 0.891 73 L CB 0.907 43.154 42.059 0.314 0.000 1.482 73 L HN 1.258 nan 8.230 nan 0.000 0.410 74 G N -0.967 107.997 108.800 0.275 0.000 2.698 74 G HA2 0.740 4.699 3.960 -0.001 0.000 0.293 74 G HA3 0.740 4.699 3.960 -0.001 0.000 0.293 74 G C -2.333 172.782 174.900 0.358 0.000 1.437 74 G CA -0.118 45.101 45.100 0.198 0.000 0.852 74 G HN 1.435 nan 8.290 nan 0.000 0.499 75 W N -0.553 120.810 121.300 0.106 0.000 3.025 75 W HA 0.807 5.467 4.660 -0.001 0.000 0.343 75 W C -1.058 175.544 176.519 0.137 0.000 1.246 75 W CA -1.258 56.132 57.345 0.075 0.000 1.178 75 W CB 1.103 30.559 29.460 -0.007 0.000 1.463 75 W HN 0.592 nan 8.180 nan 0.000 0.578 76 T N 1.714 116.435 114.554 0.279 0.000 2.876 76 T HA 0.596 4.945 4.350 -0.001 0.000 0.289 76 T C -1.428 173.353 174.700 0.135 0.000 1.014 76 T CA -0.618 61.559 62.100 0.129 0.000 0.986 76 T CB 1.819 70.713 68.868 0.044 0.000 1.021 76 T HN 0.422 nan 8.240 nan 0.000 0.458 77 V N 2.342 122.244 119.914 -0.020 0.000 2.444 77 V HA 0.720 4.840 4.120 -0.001 0.000 0.294 77 V C 0.111 175.860 176.094 -0.574 0.000 1.022 77 V CA -0.964 61.125 62.300 -0.352 0.000 0.850 77 V CB 1.426 32.801 31.823 -0.746 0.000 0.992 77 V HN 1.107 nan 8.190 nan 0.000 0.426 78 A N 4.075 126.675 122.820 -0.367 0.000 2.301 78 A HA 0.541 4.861 4.320 -0.001 0.000 0.298 78 A C -0.458 176.940 177.584 -0.309 0.000 1.185 78 A CA -0.383 51.486 52.037 -0.280 0.000 0.830 78 A CB 0.216 19.169 19.000 -0.078 0.000 1.112 78 A HN 0.951 nan 8.150 nan 0.000 0.508 79 W N 2.381 123.619 121.300 -0.103 0.000 2.237 79 W HA 0.328 4.987 4.660 -0.001 0.000 0.420 79 W C 0.737 177.274 176.519 0.031 0.000 0.635 79 W CA -0.047 57.131 57.345 -0.280 0.000 2.255 79 W CB 0.194 29.432 29.460 -0.370 0.000 1.432 79 W HN 0.584 nan 8.180 nan 0.000 0.643 80 K N 2.548 123.145 120.400 0.329 0.000 2.376 80 K HA 0.229 4.549 4.320 -0.001 0.000 0.257 80 K C -0.280 176.511 176.600 0.317 0.000 0.939 80 K CA -0.480 55.979 56.287 0.287 0.000 0.809 80 K CB 0.807 33.383 32.500 0.126 0.000 1.121 80 K HN 0.122 nan 8.250 nan 0.000 0.425 81 N N 1.444 120.262 118.700 0.197 0.000 3.283 81 N HA 0.133 4.872 4.740 -0.001 0.000 0.338 81 N C -0.008 175.427 175.510 -0.124 0.000 1.517 81 N CA -0.706 52.326 53.050 -0.030 0.000 0.733 81 N CB 0.005 38.326 38.487 -0.276 0.000 1.797 81 N HN 0.559 nan 8.380 nan 0.000 0.637 82 N N -1.675 116.825 118.700 -0.332 0.000 2.519 82 N HA -0.057 4.683 4.740 -0.001 0.000 0.186 82 N C -0.022 175.089 175.510 -0.665 0.000 1.062 82 N CA 0.904 53.608 53.050 -0.575 0.000 0.910 82 N CB -0.100 37.891 38.487 -0.827 0.000 0.958 82 N HN 0.410 nan 8.380 nan 0.000 0.445 83 Y N -0.516 119.770 120.300 -0.024 0.000 2.526 83 Y HA 0.372 4.923 4.550 0.003 0.000 0.265 83 Y C 0.374 176.287 175.900 0.021 0.000 1.092 83 Y CA -0.254 57.842 58.100 -0.006 0.000 1.277 83 Y CB 0.723 39.170 38.460 -0.022 0.000 1.228 83 Y HN -0.237 nan 8.280 nan 0.000 0.507 84 R N 0.380 120.987 120.500 0.179 0.000 2.668 84 R HA 0.382 4.721 4.340 -0.001 0.000 0.272 84 R C -1.736 174.652 176.300 0.146 0.000 1.019 84 R CA -0.801 55.401 56.100 0.169 0.000 0.894 84 R CB 1.732 32.180 30.300 0.246 0.000 1.228 84 R HN -0.146 nan 8.270 nan 0.000 0.460 85 N N 0.697 119.413 118.700 0.027 0.000 2.519 85 N HA 0.293 5.033 4.740 -0.001 0.000 0.286 85 N C -0.623 174.728 175.510 -0.265 0.000 1.079 85 N CA -0.253 52.733 53.050 -0.106 0.000 0.878 85 N CB 2.087 40.432 38.487 -0.236 0.000 1.375 85 N HN 0.737 nan 8.380 nan 0.000 0.514 86 A N 2.232 124.987 122.820 -0.108 0.000 2.251 86 A HA 0.110 4.430 4.320 -0.001 0.000 0.209 86 A C 0.012 177.572 177.584 -0.040 0.000 1.187 86 A CA 0.219 52.200 52.037 -0.094 0.000 0.823 86 A CB -0.544 18.412 19.000 -0.074 0.000 0.846 86 A HN 0.813 nan 8.150 nan 0.000 0.486 87 H N 0.299 119.416 119.070 0.080 0.000 2.672 87 H HA -0.143 4.412 4.556 -0.002 0.000 0.325 87 H C 0.065 175.422 175.328 0.048 0.000 1.158 87 H CA 0.887 56.968 56.048 0.055 0.000 1.134 87 H CB -2.138 27.641 29.762 0.029 0.000 1.553 87 H HN 0.837 nan 8.280 nan 0.000 0.419 88 S N -1.685 114.116 115.700 0.168 0.000 2.611 88 S HA 0.908 5.378 4.470 -0.001 0.000 0.268 88 S C -0.838 173.896 174.600 0.224 0.000 1.156 88 S CA -0.493 57.800 58.200 0.156 0.000 0.817 88 S CB 2.974 66.234 63.200 0.100 0.000 1.122 88 S HN 1.014 nan 8.310 nan 0.000 0.466 89 A N 0.679 123.596 122.820 0.162 0.000 2.488 89 A HA 0.821 5.141 4.320 -0.001 0.000 0.298 89 A C -0.636 176.949 177.584 0.002 0.000 1.044 89 A CA -0.699 51.361 52.037 0.038 0.000 0.693 89 A CB 1.664 20.641 19.000 -0.039 0.000 1.272 89 A HN 0.858 nan 8.150 nan 0.000 0.402 90 T N 2.084 116.570 114.554 -0.113 0.000 2.823 90 T HA 0.694 5.044 4.350 -0.001 0.000 0.279 90 T C 0.080 174.519 174.700 -0.436 0.000 0.998 90 T CA -0.080 61.802 62.100 -0.362 0.000 0.994 90 T CB 1.365 69.817 68.868 -0.694 0.000 0.960 90 T HN 1.012 nan 8.240 nan 0.000 0.448 91 T N 0.314 114.617 114.554 -0.419 0.000 2.823 91 T HA 0.592 4.941 4.350 -0.001 0.000 0.279 91 T C -0.862 173.565 174.700 -0.456 0.000 0.998 91 T CA -0.891 61.022 62.100 -0.311 0.000 0.994 91 T CB 1.042 69.815 68.868 -0.158 0.000 0.960 91 T HN 0.552 nan 8.240 nan 0.000 0.448 92 W N 1.835 122.750 121.300 -0.643 0.000 2.478 92 W HA 0.575 5.234 4.660 -0.002 0.000 0.318 92 W C 0.155 176.352 176.519 -0.537 0.000 1.062 92 W CA -0.880 56.052 57.345 -0.688 0.000 1.210 92 W CB 2.125 30.684 29.460 -1.502 0.000 1.325 92 W HN 0.728 nan 8.180 nan 0.000 0.496 93 S N 1.920 117.580 115.700 -0.066 0.000 2.532 93 S HA 0.892 5.362 4.470 -0.001 0.000 0.299 93 S C -0.188 174.446 174.600 0.055 0.000 1.105 93 S CA -0.021 58.172 58.200 -0.010 0.000 1.018 93 S CB 1.549 64.743 63.200 -0.010 0.000 1.021 93 S HN 0.761 nan 8.310 nan 0.000 0.483 94 G N 2.534 111.393 108.800 0.098 0.000 2.435 94 G HA2 0.539 4.499 3.960 -0.001 0.000 0.296 94 G HA3 0.539 4.499 3.960 -0.001 0.000 0.296 94 G C -2.108 172.881 174.900 0.149 0.000 1.240 94 G CA -0.607 44.574 45.100 0.134 0.000 0.872 94 G HN 0.932 nan 8.290 nan 0.000 0.480 95 Q N -1.254 118.640 119.800 0.157 0.000 2.379 95 Q HA 0.611 4.951 4.340 -0.001 0.000 0.278 95 Q C -1.923 174.175 176.000 0.164 0.000 1.068 95 Q CA -1.059 54.840 55.803 0.159 0.000 0.816 95 Q CB 2.624 31.431 28.738 0.115 0.000 1.387 95 Q HN 0.782 nan 8.270 nan 0.000 0.413 96 Y N 1.747 122.080 120.300 0.055 0.000 2.308 96 Y HA 0.559 5.109 4.550 -0.000 0.000 0.329 96 Y C -1.450 174.490 175.900 0.066 0.000 1.111 96 Y CA -0.484 57.625 58.100 0.014 0.000 1.179 96 Y CB 1.372 39.820 38.460 -0.021 0.000 1.201 96 Y HN 0.495 nan 8.280 nan 0.000 0.483 97 V N 7.322 126.840 119.914 -0.661 0.000 2.443 97 V HA 0.554 4.673 4.120 -0.001 0.000 0.293 97 V C 0.535 176.174 176.094 -0.759 0.000 1.021 97 V CA -0.321 61.656 62.300 -0.540 0.000 0.848 97 V CB 0.925 32.640 31.823 -0.180 0.000 0.998 97 V HN 1.091 nan 8.190 nan 0.000 0.424 98 G N 2.500 110.904 108.800 -0.660 0.000 2.509 98 G HA2 0.763 4.722 3.960 -0.001 0.000 0.269 98 G HA3 0.763 4.722 3.960 -0.001 0.000 0.269 98 G C 0.338 175.205 174.900 -0.057 0.000 1.416 98 G CA 0.132 45.073 45.100 -0.265 0.000 1.052 98 G HN 1.637 nan 8.290 nan 0.000 0.542 99 G N -2.427 106.395 108.800 0.037 0.000 2.610 99 G HA2 0.340 4.300 3.960 -0.001 0.000 0.304 99 G HA3 0.340 4.300 3.960 -0.001 0.000 0.304 99 G C 0.983 175.911 174.900 0.047 0.000 1.309 99 G CA 0.570 45.691 45.100 0.036 0.000 0.906 99 G HN 1.703 nan 8.290 nan 0.000 0.521 100 A N -0.826 122.016 122.820 0.037 0.000 2.014 100 A HA 0.366 4.686 4.320 -0.001 0.000 0.218 100 A C 1.407 179.016 177.584 0.042 0.000 1.163 100 A CA 2.407 54.465 52.037 0.035 0.000 0.652 100 A CB -0.088 18.928 19.000 0.026 0.000 0.808 100 A HN 0.751 nan 8.150 nan 0.000 0.449 101 E N 0.050 120.280 120.200 0.049 0.000 2.989 101 E HA 0.550 4.899 4.350 -0.001 0.000 0.224 101 E C -0.196 176.462 176.600 0.097 0.000 1.175 101 E CA 0.015 56.456 56.400 0.068 0.000 1.300 101 E CB 0.354 30.088 29.700 0.058 0.000 1.422 101 E HN 0.478 nan 8.360 nan 0.000 0.439 102 A N 2.203 125.101 122.820 0.129 0.000 2.498 102 A HA 0.475 4.795 4.320 -0.001 0.000 0.239 102 A C 0.105 177.903 177.584 0.357 0.000 1.068 102 A CA 0.010 52.166 52.037 0.198 0.000 0.766 102 A CB 0.429 19.622 19.000 0.322 0.000 1.003 102 A HN 0.285 nan 8.150 nan 0.000 0.497 103 R N 0.840 121.509 120.500 0.282 0.000 2.740 103 R HA 0.528 4.868 4.340 -0.001 0.000 0.273 103 R C -1.530 174.853 176.300 0.138 0.000 0.998 103 R CA -0.566 55.730 56.100 0.327 0.000 0.900 103 R CB 1.748 32.162 30.300 0.189 0.000 1.223 103 R HN 0.687 nan 8.270 nan 0.000 0.466 104 I N 2.528 123.153 120.570 0.091 0.000 2.382 104 I HA 0.256 4.426 4.170 -0.001 0.000 0.285 104 I C -0.444 175.861 176.117 0.314 0.000 1.007 104 I CA -0.729 60.612 61.300 0.067 0.000 1.142 104 I CB 1.375 39.256 38.000 -0.199 0.000 1.289 104 I HN 0.175 nan 8.210 nan 0.000 0.453 105 N N 5.250 124.093 118.700 0.239 0.000 2.422 105 N HA 0.404 5.144 4.740 -0.001 0.000 0.266 105 N C -0.306 175.358 175.510 0.257 0.000 1.007 105 N CA -0.202 52.990 53.050 0.237 0.000 0.941 105 N CB 1.952 40.526 38.487 0.145 0.000 1.115 105 N HN 0.624 nan 8.380 nan 0.000 0.492 106 T N -0.963 113.784 114.554 0.322 0.000 2.906 106 T HA 0.507 4.857 4.350 -0.001 0.000 0.295 106 T C -0.537 174.310 174.700 0.244 0.000 1.075 106 T CA -0.901 61.387 62.100 0.313 0.000 1.005 106 T CB 2.049 71.212 68.868 0.492 0.000 1.136 106 T HN 0.274 nan 8.240 nan 0.000 0.498 107 Q N 1.123 121.003 119.800 0.134 0.000 2.345 107 Q HA 0.572 4.911 4.340 -0.001 0.000 0.268 107 Q C -1.013 174.975 176.000 -0.020 0.000 1.054 107 Q CA -0.988 54.812 55.803 -0.005 0.000 0.835 107 Q CB 2.399 31.097 28.738 -0.067 0.000 1.339 107 Q HN 0.842 nan 8.270 nan 0.000 0.447 108 W N 1.727 122.912 121.300 -0.191 0.000 2.962 108 W HA 0.735 5.395 4.660 0.000 0.000 0.341 108 W C -2.029 174.280 176.519 -0.349 0.000 1.155 108 W CA -1.067 56.009 57.345 -0.449 0.000 1.165 108 W CB 0.763 29.675 29.460 -0.913 0.000 1.435 108 W HN 0.423 nan 8.180 nan 0.000 0.546 109 L N 3.672 124.919 121.223 0.039 0.000 2.381 109 L HA 0.415 4.755 4.340 -0.001 0.000 0.274 109 L C -0.942 175.948 176.870 0.033 0.000 0.988 109 L CA -0.995 53.870 54.840 0.042 0.000 0.824 109 L CB 1.899 43.926 42.059 -0.053 0.000 1.263 109 L HN 0.294 nan 8.230 nan 0.000 0.410 110 L N 3.187 124.483 121.223 0.122 0.000 2.294 110 L HA 0.560 4.900 4.340 -0.001 0.000 0.283 110 L C -0.425 176.441 176.870 -0.005 0.000 1.015 110 L CA 0.298 55.135 54.840 -0.004 0.000 0.831 110 L CB 1.546 43.575 42.059 -0.050 0.000 1.217 110 L HN 0.459 nan 8.230 nan 0.000 0.420 111 T N 3.294 117.837 114.554 -0.018 0.000 2.771 111 T HA 0.525 4.875 4.350 -0.001 0.000 0.281 111 T C -0.049 174.646 174.700 -0.009 0.000 0.982 111 T CA -0.349 61.738 62.100 -0.021 0.000 0.978 111 T CB 1.045 69.900 68.868 -0.022 0.000 0.930 111 T HN 0.651 nan 8.240 nan 0.000 0.447 112 S N 1.698 117.382 115.700 -0.026 0.000 2.578 112 S HA 0.598 5.068 4.470 -0.001 0.000 0.283 112 S C 0.834 175.429 174.600 -0.008 0.000 1.195 112 S CA -0.898 57.296 58.200 -0.010 0.000 1.050 112 S CB 1.258 64.435 63.200 -0.038 0.000 1.012 112 S HN 0.891 nan 8.310 nan 0.000 0.511 113 G N 2.050 110.862 108.800 0.021 0.000 2.343 113 G HA2 0.445 4.405 3.960 -0.001 0.000 0.254 113 G HA3 0.445 4.405 3.960 -0.001 0.000 0.254 113 G C 0.083 174.966 174.900 -0.028 0.000 1.277 113 G CA -0.219 44.880 45.100 -0.002 0.000 0.909 113 G HN 0.712 nan 8.290 nan 0.000 0.502 114 T N -0.927 113.603 114.554 -0.039 0.000 2.883 114 T HA 0.714 5.064 4.350 -0.001 0.000 0.296 114 T C 0.520 175.199 174.700 -0.035 0.000 1.117 114 T CA -0.194 61.877 62.100 -0.048 0.000 1.006 114 T CB 1.419 70.243 68.868 -0.072 0.000 1.191 114 T HN 0.796 nan 8.240 nan 0.000 0.508 115 T N -1.584 112.953 114.554 -0.027 0.000 2.748 115 T HA 0.468 4.817 4.350 -0.001 0.000 0.304 115 T C 1.753 176.456 174.700 0.005 0.000 1.041 115 T CA 0.329 62.423 62.100 -0.010 0.000 1.033 115 T CB -0.235 68.632 68.868 -0.000 0.000 0.995 115 T HN 1.057 nan 8.240 nan 0.000 0.536 116 E N 0.517 120.727 120.200 0.017 0.000 2.085 116 E HA -0.017 4.332 4.350 -0.001 0.000 0.194 116 E C 2.473 179.115 176.600 0.069 0.000 0.994 116 E CA 1.773 58.194 56.400 0.035 0.000 0.801 116 E CB -1.303 28.415 29.700 0.030 0.000 0.743 116 E HN 0.986 nan 8.360 nan 0.000 0.453 117 A N 0.795 123.659 122.820 0.073 0.000 2.015 117 A HA -0.110 4.210 4.320 -0.001 0.000 0.219 117 A C 1.867 179.571 177.584 0.199 0.000 1.163 117 A CA 1.501 53.611 52.037 0.122 0.000 0.646 117 A CB -0.068 18.987 19.000 0.090 0.000 0.806 117 A HN 0.426 nan 8.150 nan 0.000 0.448 118 N N -0.507 118.246 118.700 0.088 0.000 2.236 118 N HA 0.218 4.957 4.740 -0.001 0.000 0.196 118 N C 1.452 176.855 175.510 -0.178 0.000 1.114 118 N CA 0.780 53.808 53.050 -0.036 0.000 0.859 118 N CB 0.104 38.547 38.487 -0.073 0.000 0.982 118 N HN 0.416 nan 8.380 nan 0.000 0.493 119 A N 1.362 124.167 122.820 -0.026 0.000 1.972 119 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 119 A C 1.936 179.489 177.584 -0.051 0.000 1.169 119 A CA 0.915 52.931 52.037 -0.036 0.000 0.635 119 A CB -0.937 18.082 19.000 0.031 0.000 0.810 119 A HN 0.620 nan 8.150 nan 0.000 0.446 120 W N 1.372 122.668 121.300 -0.007 0.000 2.364 120 W HA -0.153 4.508 4.660 0.000 0.000 0.281 120 W C 1.013 177.526 176.519 -0.009 0.000 1.219 120 W CA 1.343 58.682 57.345 -0.009 0.000 1.220 120 W CB -0.557 28.898 29.460 -0.009 0.000 1.127 120 W HN 0.510 nan 8.180 nan 0.000 0.556 121 K N 1.465 121.223 120.400 -1.069 0.000 2.498 121 K HA 0.225 4.544 4.320 -0.001 0.000 0.207 121 K C 1.414 177.717 176.600 -0.494 0.000 1.033 121 K CA 0.662 56.326 56.287 -1.038 0.000 1.138 121 K CB -0.145 31.324 32.500 -1.719 0.000 0.860 121 K HN -0.017 nan 8.250 nan 0.000 0.490 122 S N -0.283 115.231 115.700 -0.309 0.000 2.489 122 S HA -0.018 4.451 4.470 -0.001 0.000 0.228 122 S C 0.475 175.003 174.600 -0.120 0.000 0.995 122 S CA 0.093 58.184 58.200 -0.181 0.000 0.934 122 S CB -0.184 62.946 63.200 -0.116 0.000 0.771 122 S HN 0.214 nan 8.310 nan 0.000 0.522 123 T N 2.456 116.946 114.554 -0.106 0.000 2.809 123 T HA 0.517 4.867 4.350 -0.001 0.000 0.284 123 T C -0.523 174.148 174.700 -0.047 0.000 0.992 123 T CA -0.659 61.406 62.100 -0.058 0.000 0.957 123 T CB 1.633 70.475 68.868 -0.043 0.000 0.942 123 T HN 0.220 nan 8.240 nan 0.000 0.439 124 R N 1.269 121.769 120.500 0.000 0.000 2.598 124 R HA 0.808 5.148 4.340 -0.001 0.000 0.279 124 R C -0.853 175.448 176.300 0.001 0.000 0.984 124 R CA -0.817 55.299 56.100 0.026 0.000 0.999 124 R CB 1.803 32.178 30.300 0.125 0.000 1.114 124 R HN 0.393 nan 8.270 nan 0.000 0.493 125 V N 1.024 120.804 119.914 -0.223 0.000 2.876 125 V HA 0.917 5.037 4.120 -0.001 0.000 0.312 125 V C -0.554 174.909 176.094 -1.053 0.000 1.085 125 V CA -0.097 61.883 62.300 -0.532 0.000 0.945 125 V CB 1.865 33.500 31.823 -0.314 0.000 1.017 125 V HN 0.930 nan 8.190 nan 0.000 0.428 126 G N 3.794 111.521 108.800 -1.788 0.000 2.634 126 G HA2 0.671 4.631 3.960 -0.001 0.000 0.309 126 G HA3 0.671 4.631 3.960 -0.001 0.000 0.309 126 G C -1.655 172.440 174.900 -1.342 0.000 1.299 126 G CA -0.172 43.892 45.100 -1.727 0.000 0.798 126 G HN 1.613 nan 8.290 nan 0.000 0.490 127 H N -1.363 117.301 119.070 -0.676 0.000 2.865 127 H HA 0.762 5.318 4.556 -0.000 0.000 0.362 127 H C -1.985 173.463 175.328 0.201 0.000 1.114 127 H CA -0.966 54.972 56.048 -0.184 0.000 1.208 127 H CB 2.410 32.102 29.762 -0.117 0.000 1.727 127 H HN 0.276 nan 8.280 nan 0.000 0.534 128 D N 2.233 122.895 120.400 0.437 0.000 2.498 128 D HA 0.358 4.998 4.640 -0.001 0.000 0.247 128 D C -0.564 175.832 176.300 0.161 0.000 1.070 128 D CA -0.508 53.656 54.000 0.273 0.000 0.842 128 D CB 2.306 43.295 40.800 0.315 0.000 1.361 128 D HN 0.635 nan 8.370 nan 0.000 0.484 129 T N 1.953 116.517 114.554 0.017 0.000 2.770 129 T HA 0.458 4.808 4.350 -0.001 0.000 0.283 129 T C -0.366 174.312 174.700 -0.036 0.000 0.988 129 T CA -0.444 61.711 62.100 0.093 0.000 0.957 129 T CB 0.225 69.177 68.868 0.141 0.000 0.930 129 T HN 0.059 nan 8.240 nan 0.000 0.443 130 F N 2.573 122.709 119.950 0.310 0.000 2.420 130 F HA 0.565 5.092 4.527 -0.000 0.000 0.342 130 F C 1.235 177.358 175.800 0.538 0.000 1.113 130 F CA -0.737 57.509 58.000 0.409 0.000 1.059 130 F CB 1.625 40.858 39.000 0.390 0.000 1.128 130 F HN 0.511 nan 8.300 nan 0.000 0.475 131 T N -1.121 113.859 114.554 0.712 0.000 2.926 131 T HA 0.394 4.744 4.350 -0.001 0.000 0.289 131 T C 0.597 175.551 174.700 0.422 0.000 1.054 131 T CA -1.053 61.392 62.100 0.575 0.000 1.015 131 T CB 1.998 71.061 68.868 0.325 0.000 1.167 131 T HN 0.460 nan 8.240 nan 0.000 0.526 132 K N 0.065 120.506 120.400 0.068 0.000 2.366 132 K HA 0.167 4.486 4.320 -0.001 0.000 0.198 132 K C 0.997 177.653 176.600 0.094 0.000 1.044 132 K CA 0.493 56.663 56.287 -0.195 0.000 0.973 132 K CB -0.083 32.215 32.500 -0.336 0.000 0.767 132 K HN 0.627 nan 8.250 nan 0.000 0.475 133 V N -1.367 118.626 119.914 0.132 0.000 2.919 133 V HA 0.399 4.518 4.120 -0.001 0.000 0.316 133 V C -0.433 175.608 176.094 -0.090 0.000 1.077 133 V CA -1.364 60.941 62.300 0.009 0.000 0.977 133 V CB 1.878 33.683 31.823 -0.030 0.000 1.039 133 V HN -0.064 nan 8.190 nan 0.000 0.441 134 K N 2.589 122.727 120.400 -0.436 0.000 2.355 134 K HA 0.401 4.721 4.320 -0.001 0.000 0.270 134 K C -2.115 174.411 176.600 -0.124 0.000 1.003 134 K CA -0.903 55.138 56.287 -0.411 0.000 0.957 134 K CB -0.000 32.206 32.500 -0.490 0.000 0.939 134 K HN 0.675 nan 8.250 nan 0.000 0.482 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 135 P CB 0.000 31.718 31.700 0.031 0.000 0.726