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 2jet_1_B DATA FIRST_RESID 19 DATA SEQUENCE GEDAIPGSWP WQVSLQDKTG FHFcGGSLIS EDWVVTAAHc GVKTSDVVVA DATA SEQUENCE GEFDQGXXXE NIQVLKIAQV FKNPKFNMFT VRNDITLLKL ATPAQFSETV DATA SEQUENCE SAVCLPNVDD DFPPGTVCAT TGWGKTKY 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 4.060 3.960 0.166 0.000 0.244 19 G C 0.000 174.901 174.900 0.002 0.000 0.946 19 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 20 E N -0.076 120.127 120.200 0.006 0.000 2.437 20 E HA 0.448 4.898 4.350 0.166 0.000 0.280 20 E C -1.770 174.854 176.600 0.041 0.000 1.044 20 E CA -1.070 55.346 56.400 0.026 0.000 0.826 20 E CB 1.471 31.192 29.700 0.035 0.000 1.358 20 E HN 0.232 nan 8.360 nan 0.000 0.459 21 D N 0.727 121.169 120.400 0.069 0.000 2.351 21 D HA 0.358 5.097 4.640 0.166 0.000 0.251 21 D C -0.181 176.214 176.300 0.158 0.000 1.137 21 D CA 0.123 54.199 54.000 0.127 0.000 0.879 21 D CB 1.370 42.270 40.800 0.167 0.000 1.181 21 D HN 0.585 nan 8.370 nan 0.000 0.448 22 A N 2.966 125.919 122.820 0.223 0.000 2.313 22 A HA 0.339 4.759 4.320 0.166 0.000 0.261 22 A C 0.576 178.199 177.584 0.065 0.000 1.090 22 A CA -0.495 51.675 52.037 0.220 0.000 0.807 22 A CB 0.296 19.523 19.000 0.378 0.000 1.055 22 A HN 0.620 nan 8.150 nan 0.000 0.492 23 I N 1.555 122.057 120.570 -0.113 0.000 2.588 23 I HA 0.146 4.416 4.170 0.166 0.000 0.283 23 I C -1.915 173.900 176.117 -0.504 0.000 1.119 23 I CA -1.551 59.569 61.300 -0.300 0.000 1.419 23 I CB 0.882 38.724 38.000 -0.262 0.000 1.394 23 I HN 0.392 nan 8.210 nan 0.000 0.562 24 P HA -0.010 nan 4.420 nan 0.000 0.260 24 P C 0.616 177.677 177.300 -0.398 0.000 1.185 24 P CA 0.664 63.239 63.100 -0.875 0.000 0.763 24 P CB 0.322 31.563 31.700 -0.764 0.000 0.776 25 G N 2.737 111.388 108.800 -0.247 0.000 2.153 25 G HA2 -0.315 3.744 3.960 0.166 0.000 0.252 25 G HA3 -0.315 3.744 3.960 0.166 0.000 0.252 25 G C 1.242 175.964 174.900 -0.296 0.000 0.994 25 G CA 0.472 45.454 45.100 -0.196 0.000 0.698 25 G HN 0.565 nan 8.290 nan 0.000 0.521 26 S N -1.413 114.054 115.700 -0.387 0.000 2.425 26 S HA 0.127 4.697 4.470 0.166 0.000 0.225 26 S C 0.828 174.847 174.600 -0.969 0.000 1.024 26 S CA 1.121 58.925 58.200 -0.659 0.000 0.951 26 S CB -0.078 62.667 63.200 -0.758 0.000 0.796 26 S HN 0.559 nan 8.310 nan 0.000 0.498 27 W N 2.552 123.553 121.300 -0.499 0.000 2.286 27 W HA 0.442 5.163 4.660 0.100 0.000 0.296 27 W C -2.117 173.865 176.519 -0.895 0.000 0.911 27 W CA -1.961 54.837 57.345 -0.912 0.000 1.761 27 W CB 0.896 29.931 29.460 -0.709 0.000 1.820 27 W HN 0.162 nan 8.180 nan 0.000 0.403 28 P HA -0.150 nan 4.420 nan 0.000 0.230 28 P C 0.843 178.044 177.300 -0.165 0.000 1.158 28 P CA 1.248 64.157 63.100 -0.318 0.000 0.769 28 P CB 0.018 31.563 31.700 -0.257 0.000 0.807 29 W N -0.358 120.955 121.300 0.023 0.000 2.863 29 W HA 0.307 5.116 4.660 0.248 0.000 0.258 29 W C 0.682 177.245 176.519 0.073 0.000 1.298 29 W CA -0.408 56.954 57.345 0.028 0.000 1.451 29 W CB -1.517 27.969 29.460 0.043 0.000 1.107 29 W HN -0.173 nan 8.180 nan 0.000 0.641 30 Q N 3.004 122.797 119.800 -0.012 0.000 2.255 30 Q HA 0.270 4.709 4.340 0.166 0.000 0.280 30 Q C -0.269 175.834 176.000 0.171 0.000 1.068 30 Q CA 0.099 55.949 55.803 0.077 0.000 0.911 30 Q CB 0.691 29.379 28.738 -0.083 0.000 1.157 30 Q HN 0.278 nan 8.270 nan 0.000 0.380 31 V N 0.952 120.998 119.914 0.221 0.000 3.001 31 V HA 0.828 5.047 4.120 0.166 0.000 0.314 31 V C -0.509 175.746 176.094 0.269 0.000 1.099 31 V CA -0.832 61.602 62.300 0.223 0.000 0.989 31 V CB 2.029 33.950 31.823 0.163 0.000 1.040 31 V HN 0.680 nan 8.190 nan 0.000 0.434 32 S N 2.332 118.143 115.700 0.186 0.000 2.525 32 S HA 0.735 5.304 4.470 0.166 0.000 0.290 32 S C -0.631 173.995 174.600 0.044 0.000 1.152 32 S CA -0.745 57.546 58.200 0.152 0.000 1.072 32 S CB 0.751 63.875 63.200 -0.127 0.000 1.027 32 S HN 0.759 nan 8.310 nan 0.000 0.500 33 L N 4.847 126.016 121.223 -0.090 0.000 2.264 33 L HA 0.457 4.897 4.340 0.166 0.000 0.287 33 L C 0.067 176.730 176.870 -0.345 0.000 1.039 33 L CA -0.422 54.233 54.840 -0.309 0.000 0.829 33 L CB 1.066 42.732 42.059 -0.656 0.000 1.211 33 L HN 0.627 nan 8.230 nan 0.000 0.427 34 Q N 2.228 122.037 119.800 0.016 0.000 2.256 34 Q HA 0.245 4.685 4.340 0.166 0.000 0.257 34 Q C -0.647 175.576 176.000 0.371 0.000 0.936 34 Q CA -0.971 54.948 55.803 0.194 0.000 0.903 34 Q CB 2.479 31.270 28.738 0.089 0.000 1.263 34 Q HN 0.556 nan 8.270 nan 0.000 0.440 35 D N 1.451 122.116 120.400 0.441 0.000 2.414 35 D HA -0.060 4.679 4.640 0.166 0.000 0.259 35 D C 0.827 177.206 176.300 0.132 0.000 1.269 35 D CA -0.282 53.846 54.000 0.214 0.000 1.028 35 D CB 0.636 41.443 40.800 0.012 0.000 1.093 35 D HN 0.587 nan 8.370 nan 0.000 0.545 36 K N -1.382 119.059 120.400 0.068 0.000 2.160 36 K HA -0.197 4.222 4.320 0.166 0.000 0.206 36 K C 1.600 178.243 176.600 0.071 0.000 1.047 36 K CA 1.910 58.230 56.287 0.054 0.000 0.930 36 K CB -0.942 31.573 32.500 0.026 0.000 0.720 36 K HN 0.533 nan 8.250 nan 0.000 0.450 37 T N -3.187 111.436 114.554 0.114 0.000 3.118 37 T HA 0.192 4.642 4.350 0.166 0.000 0.260 37 T C 1.377 176.174 174.700 0.162 0.000 1.139 37 T CA 0.279 62.483 62.100 0.173 0.000 1.085 37 T CB -0.092 68.936 68.868 0.266 0.000 0.934 37 T HN 0.553 nan 8.240 nan 0.000 0.518 38 G N 0.705 109.572 108.800 0.112 0.000 2.149 38 G HA2 -0.182 3.878 3.960 0.166 0.000 0.235 38 G HA3 -0.182 3.878 3.960 0.166 0.000 0.235 38 G C -0.247 174.575 174.900 -0.130 0.000 1.018 38 G CA -0.376 44.711 45.100 -0.023 0.000 0.728 38 G HN 0.543 nan 8.290 nan 0.000 0.508 39 F N 0.524 120.518 119.950 0.074 0.000 2.427 39 F HA 0.509 5.137 4.527 0.169 0.000 0.346 39 F C 0.858 176.753 175.800 0.158 0.000 1.120 39 F CA -1.110 56.942 58.000 0.088 0.000 1.033 39 F CB 1.136 40.177 39.000 0.069 0.000 1.126 39 F HN 0.248 nan 8.300 nan 0.000 0.462 40 H N 4.665 123.816 119.070 0.135 0.000 3.138 40 H HA 0.041 4.705 4.556 0.179 0.000 0.275 40 H C 0.290 175.704 175.328 0.143 0.000 0.997 40 H CA 0.026 56.092 56.048 0.031 0.000 1.460 40 H CB 0.177 29.866 29.762 -0.122 0.000 1.524 40 H HN 0.547 nan 8.280 nan 0.000 0.532 41 F N 1.367 121.117 119.950 -0.335 0.000 2.680 41 F HA 0.393 5.028 4.527 0.179 0.000 0.290 41 F C -0.067 175.517 175.800 -0.361 0.000 1.114 41 F CA -0.691 57.148 58.000 -0.268 0.000 1.333 41 F CB 0.025 38.959 39.000 -0.109 0.000 1.091 41 F HN 0.412 nan 8.300 nan 0.000 0.606 42 c N 0.577 118.482 118.600 -1.158 0.000 3.241 42 c HA 0.811 5.481 4.570 0.166 0.000 0.312 42 c C 0.596 174.432 174.090 -0.423 0.000 1.350 42 c CA -0.481 55.436 56.329 -0.687 0.000 1.415 42 c CB 1.214 43.367 42.510 -0.595 0.000 1.770 42 c HN 0.677 nan 8.230 nan 0.000 0.466 43 G N -0.174 108.568 108.800 -0.097 0.000 2.521 43 G HA2 0.800 4.859 3.960 0.166 0.000 0.323 43 G HA3 0.800 4.859 3.960 0.166 0.000 0.323 43 G C -0.458 174.465 174.900 0.039 0.000 1.211 43 G CA 0.105 45.268 45.100 0.105 0.000 0.979 43 G HN 1.321 nan 8.290 nan 0.000 0.490 44 G N -1.610 107.252 108.800 0.104 0.000 2.660 44 G HA2 0.535 4.594 3.960 0.166 0.000 0.290 44 G HA3 0.535 4.594 3.960 0.166 0.000 0.290 44 G C -1.352 173.643 174.900 0.158 0.000 1.432 44 G CA -0.343 44.818 45.100 0.101 0.000 0.807 44 G HN 0.834 nan 8.290 nan 0.000 0.485 45 S N -0.175 115.623 115.700 0.162 0.000 2.647 45 S HA 0.434 5.003 4.470 0.166 0.000 0.300 45 S C -0.683 174.044 174.600 0.212 0.000 1.129 45 S CA -0.534 57.800 58.200 0.223 0.000 1.029 45 S CB 1.444 64.727 63.200 0.138 0.000 1.007 45 S HN 0.484 nan 8.310 nan 0.000 0.484 46 L N 4.145 125.536 121.223 0.281 0.000 2.500 46 L HA 0.228 4.668 4.340 0.166 0.000 0.272 46 L C 1.201 178.210 176.870 0.232 0.000 1.149 46 L CA 0.423 55.432 54.840 0.281 0.000 0.897 46 L CB -0.207 42.036 42.059 0.307 0.000 1.178 46 L HN 0.779 nan 8.230 nan 0.000 0.473 47 I N -0.822 119.878 120.570 0.217 0.000 3.941 47 I HA 0.308 4.578 4.170 0.166 0.000 0.321 47 I C 0.833 177.086 176.117 0.227 0.000 1.284 47 I CA 0.127 61.516 61.300 0.149 0.000 1.226 47 I CB 0.461 38.504 38.000 0.071 0.000 1.045 47 I HN 0.530 nan 8.210 nan 0.000 0.420 48 S N 0.477 116.382 115.700 0.342 0.000 2.703 48 S HA 0.166 4.736 4.470 0.166 0.000 0.273 48 S C 0.427 175.211 174.600 0.307 0.000 1.178 48 S CA 0.008 58.406 58.200 0.329 0.000 0.838 48 S CB 1.022 64.405 63.200 0.306 0.000 1.178 48 S HN 0.464 nan 8.310 nan 0.000 0.494 49 E N 0.408 120.564 120.200 -0.072 0.000 2.204 49 E HA -0.121 4.329 4.350 0.166 0.000 0.194 49 E C 0.161 176.732 176.600 -0.048 0.000 0.989 49 E CA 1.857 58.075 56.400 -0.302 0.000 0.824 49 E CB -0.359 29.023 29.700 -0.531 0.000 0.756 49 E HN 0.597 nan 8.360 nan 0.000 0.477 50 D N -1.375 119.003 120.400 -0.037 0.000 2.527 50 D HA 0.104 4.844 4.640 0.166 0.000 0.224 50 D C -0.945 175.174 176.300 -0.302 0.000 1.217 50 D CA -0.426 53.470 54.000 -0.174 0.000 0.819 50 D CB -0.559 40.070 40.800 -0.285 0.000 1.061 50 D HN 0.200 nan 8.370 nan 0.000 0.515 51 W N 0.557 121.901 121.300 0.072 0.000 2.656 51 W HA 0.634 5.390 4.660 0.161 0.000 0.327 51 W C -0.940 175.637 176.519 0.097 0.000 1.041 51 W CA -0.947 56.442 57.345 0.073 0.000 1.229 51 W CB 2.206 31.689 29.460 0.038 0.000 1.397 51 W HN -0.356 nan 8.180 nan 0.000 0.479 52 V N 4.268 124.396 119.914 0.357 0.000 2.604 52 V HA 0.484 4.704 4.120 0.166 0.000 0.305 52 V C -0.760 175.473 176.094 0.232 0.000 1.043 52 V CA -1.141 61.310 62.300 0.252 0.000 0.888 52 V CB 1.733 33.666 31.823 0.183 0.000 0.995 52 V HN 0.304 nan 8.190 nan 0.000 0.429 53 V N 4.452 124.463 119.914 0.161 0.000 2.483 53 V HA 0.860 5.080 4.120 0.166 0.000 0.295 53 V C -0.039 176.101 176.094 0.076 0.000 1.035 53 V CA 0.531 62.895 62.300 0.106 0.000 0.896 53 V CB 1.907 33.762 31.823 0.053 0.000 0.986 53 V HN 1.110 nan 8.190 nan 0.000 0.447 54 T N 4.284 118.871 114.554 0.054 0.000 2.645 54 T HA 0.764 5.213 4.350 0.166 0.000 0.300 54 T C -0.620 174.075 174.700 -0.009 0.000 1.210 54 T CA 0.134 62.246 62.100 0.020 0.000 1.034 54 T CB 1.544 70.417 68.868 0.008 0.000 1.537 54 T HN 1.263 nan 8.240 nan 0.000 0.492 55 A N 0.250 123.043 122.820 -0.046 0.000 2.293 55 A HA 0.767 5.187 4.320 0.166 0.000 0.302 55 A C 1.367 178.839 177.584 -0.187 0.000 1.119 55 A CA 0.243 52.240 52.037 -0.067 0.000 0.823 55 A CB 0.363 19.380 19.000 0.029 0.000 1.097 55 A HN 1.174 nan 8.150 nan 0.000 0.491 56 A N 0.363 122.982 122.820 -0.336 0.000 1.970 56 A HA -0.042 4.377 4.320 0.166 0.000 0.216 56 A C 1.749 178.954 177.584 -0.632 0.000 1.170 56 A CA 1.471 53.142 52.037 -0.611 0.000 0.645 56 A CB -0.861 17.469 19.000 -1.117 0.000 0.816 56 A HN 1.059 nan 8.150 nan 0.000 0.447 57 H N -1.272 117.456 119.070 -0.571 0.000 2.521 57 H HA -0.069 4.587 4.556 0.166 0.000 0.286 57 H C 1.810 177.164 175.328 0.043 0.000 1.034 57 H CA 1.353 57.371 56.048 -0.051 0.000 1.278 57 H CB -1.039 28.835 29.762 0.186 0.000 1.386 57 H HN 0.392 nan 8.280 nan 0.000 0.567 58 c N 1.075 119.371 118.600 -0.507 0.000 2.411 58 c HA 0.064 4.733 4.570 0.166 0.000 0.279 58 c C 1.963 176.063 174.090 0.016 0.000 1.288 58 c CA 1.308 57.527 56.329 -0.182 0.000 1.764 58 c CB -1.279 41.182 42.510 -0.082 0.000 1.974 58 c HN 0.935 nan 8.230 nan 0.000 0.498 59 G N 0.545 109.333 108.800 -0.020 0.000 2.324 59 G HA2 -0.187 3.873 3.960 0.166 0.000 0.292 59 G HA3 -0.187 3.873 3.960 0.166 0.000 0.292 59 G C -0.099 174.803 174.900 0.004 0.000 1.079 59 G CA 0.208 45.307 45.100 -0.001 0.000 1.026 59 G HN 0.433 nan 8.290 nan 0.000 0.506 60 V N 0.114 120.070 119.914 0.070 0.000 2.655 60 V HA 0.336 4.556 4.120 0.166 0.000 0.300 60 V C 0.922 177.048 176.094 0.055 0.000 1.044 60 V CA 0.486 62.864 62.300 0.131 0.000 1.095 60 V CB 1.111 33.027 31.823 0.156 0.000 0.952 60 V HN 0.550 nan 8.190 nan 0.000 0.485 61 K N 2.241 122.668 120.400 0.045 0.000 2.313 61 K HA 0.469 4.889 4.320 0.166 0.000 0.235 61 K C 0.915 177.529 176.600 0.024 0.000 1.035 61 K CA -0.716 55.577 56.287 0.010 0.000 0.868 61 K CB 1.229 33.715 32.500 -0.025 0.000 1.232 61 K HN 0.553 nan 8.250 nan 0.000 0.459 62 T N -0.397 114.159 114.554 0.002 0.000 2.995 62 T HA -0.126 4.324 4.350 0.166 0.000 0.269 62 T C 1.784 176.490 174.700 0.010 0.000 1.091 62 T CA 1.225 63.325 62.100 0.000 0.000 1.128 62 T CB -0.057 68.800 68.868 -0.018 0.000 0.891 62 T HN 0.517 nan 8.240 nan 0.000 0.492 63 S N 0.495 116.200 115.700 0.008 0.000 2.453 63 S HA -0.020 4.550 4.470 0.166 0.000 0.231 63 S C 0.457 175.079 174.600 0.038 0.000 1.005 63 S CA 0.167 58.375 58.200 0.013 0.000 0.949 63 S CB -0.345 62.855 63.200 -0.001 0.000 0.774 63 S HN 0.374 nan 8.310 nan 0.000 0.510 64 D N 1.332 121.771 120.400 0.064 0.000 2.357 64 D HA 0.322 5.062 4.640 0.166 0.000 0.242 64 D C 0.101 176.465 176.300 0.107 0.000 1.153 64 D CA 0.040 54.119 54.000 0.132 0.000 0.918 64 D CB 1.373 42.321 40.800 0.245 0.000 1.181 64 D HN 0.222 nan 8.370 nan 0.000 0.435 65 V N -1.927 118.056 119.914 0.114 0.000 2.864 65 V HA 0.650 4.869 4.120 0.166 0.000 0.314 65 V C -0.350 175.781 176.094 0.062 0.000 1.073 65 V CA -0.924 61.419 62.300 0.071 0.000 0.956 65 V CB 1.882 33.734 31.823 0.049 0.000 1.023 65 V HN 0.202 nan 8.190 nan 0.000 0.435 66 V N 3.713 123.657 119.914 0.050 0.000 2.394 66 V HA 0.511 4.731 4.120 0.166 0.000 0.282 66 V C -0.068 176.053 176.094 0.044 0.000 1.031 66 V CA -0.391 61.939 62.300 0.050 0.000 0.881 66 V CB 1.545 33.408 31.823 0.067 0.000 0.982 66 V HN 0.785 nan 8.190 nan 0.000 0.451 67 V N 4.602 124.538 119.914 0.036 0.000 2.384 67 V HA 0.819 5.038 4.120 0.166 0.000 0.287 67 V C 0.379 176.506 176.094 0.056 0.000 1.020 67 V CA -0.332 61.981 62.300 0.022 0.000 0.850 67 V CB 1.296 33.099 31.823 -0.034 0.000 0.987 67 V HN 0.993 nan 8.190 nan 0.000 0.436 68 A N 3.163 126.022 122.820 0.066 0.000 2.350 68 A HA 0.854 5.273 4.320 0.166 0.000 0.318 68 A C 1.005 178.632 177.584 0.072 0.000 1.132 68 A CA -0.143 51.946 52.037 0.087 0.000 0.811 68 A CB 1.231 20.291 19.000 0.099 0.000 1.313 68 A HN 2.061 nan 8.150 nan 0.000 0.454 69 G N -0.332 108.512 108.800 0.072 0.000 2.198 69 G HA2 -0.167 3.893 3.960 0.166 0.000 0.260 69 G HA3 -0.167 3.893 3.960 0.166 0.000 0.260 69 G C -0.067 174.890 174.900 0.095 0.000 1.025 69 G CA 0.836 45.972 45.100 0.060 0.000 0.769 69 G HN 1.043 nan 8.290 nan 0.000 0.507 70 E N -1.262 119.028 120.200 0.150 0.000 2.216 70 E HA 0.728 5.177 4.350 0.166 0.000 0.279 70 E C 0.539 177.365 176.600 0.376 0.000 0.997 70 E CA -0.883 55.629 56.400 0.187 0.000 0.817 70 E CB 0.621 30.371 29.700 0.084 0.000 1.096 70 E HN 0.242 nan 8.360 nan 0.000 0.393 71 F N 2.589 122.643 119.950 0.172 0.000 2.362 71 F HA 0.330 4.899 4.527 0.070 0.000 0.264 71 F C 0.100 176.058 175.800 0.264 0.000 0.905 71 F CA -0.094 58.032 58.000 0.210 0.000 1.142 71 F CB 0.227 39.280 39.000 0.089 0.000 1.250 71 F HN 0.426 nan 8.300 nan 0.000 0.771 72 D N 1.709 121.969 120.400 -0.234 0.000 2.365 72 D HA 0.089 4.829 4.640 0.166 0.000 0.237 72 D C 0.871 177.049 176.300 -0.204 0.000 1.190 72 D CA 0.255 54.052 54.000 -0.338 0.000 0.867 72 D CB 1.635 42.306 40.800 -0.216 0.000 1.050 72 D HN 0.379 nan 8.370 nan 0.000 0.491 73 Q N 2.701 122.332 119.800 -0.282 0.000 2.124 73 Q HA -0.013 4.427 4.340 0.166 0.000 0.202 73 Q C 1.058 176.879 176.000 -0.298 0.000 0.977 73 Q CA 1.174 56.694 55.803 -0.471 0.000 0.850 73 Q CB -0.153 28.116 28.738 -0.782 0.000 0.901 73 Q HN 0.588 nan 8.270 nan 0.000 0.429 79 N N 1.355 120.068 118.700 0.022 0.000 2.814 79 N HA 0.155 4.994 4.740 0.166 0.000 0.304 79 N C 0.301 175.825 175.510 0.024 0.000 1.211 79 N CA -0.052 53.009 53.050 0.019 0.000 1.158 79 N CB -1.144 37.353 38.487 0.016 0.000 1.458 79 N HN 0.473 nan 8.380 nan 0.000 0.519 80 I N -2.414 118.169 120.570 0.020 0.000 2.713 80 I HA 0.358 4.628 4.170 0.166 0.000 0.300 80 I C -0.224 175.906 176.117 0.022 0.000 1.009 80 I CA -0.556 60.757 61.300 0.021 0.000 1.305 80 I CB 0.905 38.907 38.000 0.004 0.000 1.430 80 I HN 0.175 nan 8.210 nan 0.000 0.546 81 Q N 3.731 123.549 119.800 0.031 0.000 2.347 81 Q HA 0.498 4.937 4.340 0.166 0.000 0.265 81 Q C -1.425 174.593 176.000 0.030 0.000 1.024 81 Q CA -0.846 54.978 55.803 0.035 0.000 0.731 81 Q CB 2.283 31.056 28.738 0.058 0.000 1.245 81 Q HN 0.637 nan 8.270 nan 0.000 0.472 82 V N 5.079 125.003 119.914 0.017 0.000 2.370 82 V HA 0.190 4.410 4.120 0.166 0.000 0.257 82 V C -0.043 176.063 176.094 0.021 0.000 1.064 82 V CA -0.018 62.290 62.300 0.014 0.000 0.975 82 V CB -0.181 31.642 31.823 0.001 0.000 1.067 82 V HN 0.606 nan 8.190 nan 0.000 0.485 83 L N 4.859 126.100 121.223 0.030 0.000 2.309 83 L HA 0.557 4.997 4.340 0.166 0.000 0.282 83 L C 0.257 177.141 176.870 0.024 0.000 1.036 83 L CA -0.550 54.307 54.840 0.029 0.000 0.806 83 L CB 1.549 43.634 42.059 0.043 0.000 1.220 83 L HN 0.466 nan 8.230 nan 0.000 0.429 84 K N 2.419 122.826 120.400 0.012 0.000 2.144 84 K HA 0.534 4.954 4.320 0.166 0.000 0.270 84 K C -0.756 175.845 176.600 0.002 0.000 1.005 84 K CA -0.519 55.774 56.287 0.009 0.000 0.932 84 K CB 1.050 33.550 32.500 0.001 0.000 1.021 84 K HN 0.461 nan 8.250 nan 0.000 0.462 85 I N 3.202 123.777 120.570 0.008 0.000 2.331 85 I HA 0.152 4.421 4.170 0.166 0.000 0.292 85 I C 0.639 176.746 176.117 -0.018 0.000 0.998 85 I CA -0.239 61.062 61.300 0.001 0.000 1.267 85 I CB 1.786 39.802 38.000 0.028 0.000 1.386 85 I HN 0.787 nan 8.210 nan 0.000 0.476 86 A N 5.435 128.230 122.820 -0.041 0.000 1.909 86 A HA 0.208 4.628 4.320 0.166 0.000 0.209 86 A C 0.706 178.255 177.584 -0.058 0.000 1.247 86 A CA 0.586 52.593 52.037 -0.049 0.000 0.660 86 A CB 0.213 19.174 19.000 -0.064 0.000 0.910 86 A HN 0.741 nan 8.150 nan 0.000 0.465 87 Q N -0.520 119.243 119.800 -0.063 0.000 2.375 87 Q HA 0.607 5.047 4.340 0.166 0.000 0.271 87 Q C -1.733 174.224 176.000 -0.073 0.000 1.074 87 Q CA -0.604 55.131 55.803 -0.113 0.000 0.808 87 Q CB 3.092 31.778 28.738 -0.087 0.000 1.327 87 Q HN 0.094 nan 8.270 nan 0.000 0.441 88 V N 2.937 122.744 119.914 -0.180 0.000 2.349 88 V HA 0.370 4.589 4.120 0.166 0.000 0.284 88 V C -1.142 174.856 176.094 -0.159 0.000 1.014 88 V CA -0.528 61.739 62.300 -0.055 0.000 0.826 88 V CB 0.366 32.174 31.823 -0.024 0.000 1.009 88 V HN 0.650 nan 8.190 nan 0.000 0.431 89 F N 3.930 123.957 119.950 0.130 0.000 2.351 89 F HA 0.418 5.043 4.527 0.164 0.000 0.362 89 F C 0.667 176.515 175.800 0.080 0.000 1.131 89 F CA -0.367 57.704 58.000 0.119 0.000 1.187 89 F CB 0.769 39.867 39.000 0.164 0.000 1.434 89 F HN 0.325 nan 8.300 nan 0.000 0.553 90 K N 2.629 123.124 120.400 0.159 0.000 2.205 90 K HA 0.109 4.529 4.320 0.166 0.000 0.279 90 K C 0.305 176.984 176.600 0.131 0.000 1.027 90 K CA -0.652 55.700 56.287 0.110 0.000 0.932 90 K CB 0.552 33.095 32.500 0.072 0.000 1.032 90 K HN 0.385 nan 8.250 nan 0.000 0.466 91 N N 5.262 124.028 118.700 0.109 0.000 2.440 91 N HA -0.015 4.824 4.740 0.166 0.000 0.265 91 N C -1.735 173.871 175.510 0.160 0.000 1.239 91 N CA -1.199 51.927 53.050 0.126 0.000 0.909 91 N CB 1.040 39.594 38.487 0.112 0.000 1.066 91 N HN 0.468 nan 8.380 nan 0.000 0.474 92 P HA -0.010 nan 4.420 nan 0.000 0.242 92 P C 0.007 177.384 177.300 0.127 0.000 1.197 92 P CA 0.909 64.085 63.100 0.127 0.000 0.765 92 P CB 0.278 32.036 31.700 0.098 0.000 0.936 93 K N -1.005 119.480 120.400 0.142 0.000 2.387 93 K HA 0.121 4.541 4.320 0.166 0.000 0.198 93 K C 0.235 176.934 176.600 0.164 0.000 1.022 93 K CA -0.347 56.015 56.287 0.124 0.000 1.128 93 K CB -0.137 32.425 32.500 0.102 0.000 0.853 93 K HN 0.075 nan 8.250 nan 0.000 0.523 94 F N 2.884 122.870 119.950 0.060 0.000 2.421 94 F HA 0.212 4.841 4.527 0.169 0.000 0.358 94 F C -0.482 175.361 175.800 0.071 0.000 1.115 94 F CA -0.849 57.192 58.000 0.067 0.000 1.160 94 F CB 0.285 39.331 39.000 0.077 0.000 1.123 94 F HN -0.093 nan 8.300 nan 0.000 0.508 95 N N 6.963 125.325 118.700 -0.564 0.000 2.362 95 N HA 0.227 5.067 4.740 0.166 0.000 0.298 95 N C 0.795 175.826 175.510 -0.798 0.000 1.048 95 N CA -0.596 52.150 53.050 -0.506 0.000 0.858 95 N CB 1.767 40.158 38.487 -0.159 0.000 1.218 95 N HN 0.612 nan 8.380 nan 0.000 0.488 96 M N 0.600 119.888 119.600 -0.521 0.000 2.476 96 M HA -0.022 4.557 4.480 0.166 0.000 0.262 96 M C 1.358 177.595 176.300 -0.104 0.000 1.079 96 M CA 0.703 55.821 55.300 -0.304 0.000 1.104 96 M CB -0.598 31.966 32.600 -0.059 0.000 1.409 96 M HN 0.505 nan 8.290 nan 0.000 0.467 97 F N 1.522 121.361 119.950 -0.184 0.000 2.060 97 F HA -0.186 4.441 4.527 0.166 0.000 0.295 97 F C 2.538 178.278 175.800 -0.101 0.000 1.120 97 F CA 2.284 60.218 58.000 -0.110 0.000 1.205 97 F CB -0.612 38.335 39.000 -0.089 0.000 0.986 97 F HN 0.239 nan 8.300 nan 0.000 0.470 98 T N -2.480 111.971 114.554 -0.172 0.000 2.978 98 T HA 0.073 4.523 4.350 0.166 0.000 0.262 98 T C 0.905 175.515 174.700 -0.151 0.000 1.063 98 T CA 0.761 62.734 62.100 -0.213 0.000 1.140 98 T CB -0.764 68.066 68.868 -0.065 0.000 0.886 98 T HN 0.251 nan 8.240 nan 0.000 0.470 99 V N 1.473 121.289 119.914 -0.162 0.000 5.925 99 V HA -0.202 4.017 4.120 0.166 0.000 0.321 99 V C 0.188 176.329 176.094 0.078 0.000 0.499 99 V CA 0.685 62.957 62.300 -0.046 0.000 0.667 99 V CB -2.408 29.416 31.823 0.002 0.000 0.336 99 V HN 0.645 nan 8.190 nan 0.000 1.132 100 R N 0.799 121.334 120.500 0.057 0.000 2.668 100 R HA 0.573 5.013 4.340 0.166 0.000 0.279 100 R C 0.932 177.363 176.300 0.218 0.000 0.976 100 R CA -0.426 55.739 56.100 0.108 0.000 0.978 100 R CB 0.823 31.154 30.300 0.051 0.000 1.133 100 R HN 0.549 nan 8.270 nan 0.000 0.484 101 N N 1.505 120.313 118.700 0.179 0.000 2.738 101 N HA -0.188 4.651 4.740 0.166 0.000 0.249 101 N C -1.051 174.609 175.510 0.249 0.000 1.047 101 N CA 0.676 53.836 53.050 0.184 0.000 0.707 101 N CB -0.628 37.959 38.487 0.166 0.000 0.937 101 N HN 0.640 nan 8.380 nan 0.000 0.545 102 D N 1.531 122.062 120.400 0.217 0.000 2.517 102 D HA 0.479 5.218 4.640 0.166 0.000 0.220 102 D C -0.175 176.105 176.300 -0.034 0.000 1.158 102 D CA 0.066 54.105 54.000 0.065 0.000 0.992 102 D CB -0.027 40.878 40.800 0.174 0.000 1.058 102 D HN 0.443 nan 8.370 nan 0.000 0.516 103 I N 1.218 121.740 120.570 -0.080 0.000 2.841 103 I HA 0.396 4.666 4.170 0.166 0.000 0.298 103 I C -1.432 174.662 176.117 -0.038 0.000 1.304 103 I CA -0.287 60.990 61.300 -0.038 0.000 1.019 103 I CB 2.263 40.266 38.000 0.005 0.000 1.282 103 I HN 0.010 nan 8.210 nan 0.000 0.432 104 T N 6.984 121.536 114.554 -0.003 0.000 3.032 104 T HA 0.524 4.973 4.350 0.166 0.000 0.312 104 T C -1.098 173.671 174.700 0.116 0.000 1.078 104 T CA -0.417 61.715 62.100 0.054 0.000 1.028 104 T CB 1.621 70.502 68.868 0.022 0.000 1.091 104 T HN 0.332 nan 8.240 nan 0.000 0.457 105 L N 3.719 125.066 121.223 0.207 0.000 2.313 105 L HA 0.620 5.060 4.340 0.166 0.000 0.283 105 L C -0.804 176.357 176.870 0.484 0.000 1.013 105 L CA -0.856 54.163 54.840 0.300 0.000 0.816 105 L CB 1.270 43.438 42.059 0.182 0.000 1.236 105 L HN 0.395 nan 8.230 nan 0.000 0.419 106 L N 3.759 125.239 121.223 0.429 0.000 2.298 106 L HA 0.443 4.883 4.340 0.166 0.000 0.284 106 L C -0.255 176.719 176.870 0.174 0.000 1.013 106 L CA -0.746 54.274 54.840 0.300 0.000 0.824 106 L CB 1.580 43.742 42.059 0.173 0.000 1.221 106 L HN 0.400 nan 8.230 nan 0.000 0.418 107 K N 4.280 124.657 120.400 -0.038 0.000 2.276 107 K HA 0.450 4.869 4.320 0.166 0.000 0.285 107 K C -0.717 175.725 176.600 -0.263 0.000 1.062 107 K CA -0.105 55.855 56.287 -0.545 0.000 0.918 107 K CB 0.482 32.615 32.500 -0.612 0.000 1.055 107 K HN 0.465 nan 8.250 nan 0.000 0.477 108 L N 4.217 125.285 121.223 -0.259 0.000 2.397 108 L HA 0.253 4.693 4.340 0.166 0.000 0.271 108 L C 1.367 178.160 176.870 -0.128 0.000 1.148 108 L CA -0.323 54.441 54.840 -0.126 0.000 0.825 108 L CB 1.248 43.263 42.059 -0.074 0.000 1.117 108 L HN 0.878 nan 8.230 nan 0.000 0.456 109 A N 2.004 124.780 122.820 -0.074 0.000 1.855 109 A HA -0.044 4.376 4.320 0.166 0.000 0.215 109 A C 1.063 178.614 177.584 -0.055 0.000 1.191 109 A CA 1.480 53.480 52.037 -0.061 0.000 0.613 109 A CB -0.486 18.492 19.000 -0.037 0.000 0.829 109 A HN 0.753 nan 8.150 nan 0.000 0.442 110 T N -0.649 113.882 114.554 -0.039 0.000 2.767 110 T HA 0.575 5.025 4.350 0.166 0.000 0.284 110 T C -2.827 171.855 174.700 -0.030 0.000 0.973 110 T CA -2.216 59.866 62.100 -0.030 0.000 0.996 110 T CB 1.699 70.559 68.868 -0.012 0.000 0.927 110 T HN 0.165 nan 8.240 nan 0.000 0.456 111 P HA 0.351 nan 4.420 nan 0.000 0.274 111 P C -0.365 176.937 177.300 0.004 0.000 1.231 111 P CA -0.488 62.586 63.100 -0.044 0.000 0.790 111 P CB 0.449 32.101 31.700 -0.080 0.000 0.951 112 A N 3.224 126.077 122.820 0.055 0.000 2.450 112 A HA 0.100 4.520 4.320 0.166 0.000 0.255 112 A C 0.587 178.283 177.584 0.187 0.000 1.096 112 A CA -0.257 51.879 52.037 0.166 0.000 0.778 112 A CB -0.318 18.880 19.000 0.330 0.000 1.031 112 A HN 0.453 nan 8.150 nan 0.000 0.494 113 Q N 2.219 122.124 119.800 0.175 0.000 2.348 113 Q HA 0.132 4.571 4.340 0.166 0.000 0.251 113 Q C -1.010 175.177 176.000 0.311 0.000 1.113 113 Q CA 0.279 56.184 55.803 0.171 0.000 0.902 113 Q CB 0.045 28.844 28.738 0.102 0.000 1.333 113 Q HN 0.548 nan 8.270 nan 0.000 0.457 114 F N 1.457 121.430 119.950 0.039 0.000 2.538 114 F HA 0.083 4.726 4.527 0.194 0.000 0.371 114 F C 1.314 177.134 175.800 0.034 0.000 1.087 114 F CA -0.178 57.849 58.000 0.046 0.000 1.250 114 F CB 0.512 39.545 39.000 0.054 0.000 1.110 114 F HN 0.455 nan 8.300 nan 0.000 0.570 115 S N 1.768 117.537 115.700 0.115 0.000 3.287 115 S HA 0.348 4.917 4.470 0.166 0.000 0.324 115 S C 0.731 175.326 174.600 -0.008 0.000 1.205 115 S CA -0.688 57.545 58.200 0.056 0.000 1.020 115 S CB 0.958 64.186 63.200 0.047 0.000 1.398 115 S HN 0.474 nan 8.310 nan 0.000 0.679 116 E N 0.964 121.152 120.200 -0.019 0.000 2.077 116 E HA -0.072 4.378 4.350 0.166 0.000 0.193 116 E C 1.552 178.101 176.600 -0.086 0.000 0.989 116 E CA 1.828 58.197 56.400 -0.051 0.000 0.800 116 E CB -0.332 29.339 29.700 -0.048 0.000 0.746 116 E HN 0.808 nan 8.360 nan 0.000 0.452 117 T N -2.305 112.204 114.554 -0.075 0.000 3.069 117 T HA 0.202 4.651 4.350 0.166 0.000 0.252 117 T C 0.395 175.033 174.700 -0.103 0.000 1.053 117 T CA -0.287 61.758 62.100 -0.091 0.000 0.964 117 T CB 0.454 69.291 68.868 -0.052 0.000 1.005 117 T HN -0.173 nan 8.240 nan 0.000 0.532 118 V N 2.484 122.325 119.914 -0.122 0.000 2.482 118 V HA 0.772 4.991 4.120 0.166 0.000 0.295 118 V C -0.470 175.309 176.094 -0.525 0.000 1.026 118 V CA -0.462 61.718 62.300 -0.200 0.000 0.856 118 V CB 1.410 33.196 31.823 -0.062 0.000 1.001 118 V HN 0.710 nan 8.190 nan 0.000 0.424 119 S N 3.446 118.737 115.700 -0.683 0.000 2.636 119 S HA 0.917 5.487 4.470 0.166 0.000 0.266 119 S C -0.562 173.767 174.600 -0.451 0.000 1.147 119 S CA -0.248 57.294 58.200 -1.096 0.000 0.815 119 S CB 1.681 64.642 63.200 -0.399 0.000 1.119 119 S HN 1.405 nan 8.310 nan 0.000 0.470 120 A N 0.087 122.829 122.820 -0.130 0.000 2.252 120 A HA 0.868 5.288 4.320 0.166 0.000 0.305 120 A C -0.215 177.455 177.584 0.143 0.000 1.097 120 A CA -0.704 51.454 52.037 0.202 0.000 0.849 120 A CB 1.018 20.236 19.000 0.364 0.000 1.142 120 A HN 1.585 nan 8.150 nan 0.000 0.499 121 V N -0.039 119.816 119.914 -0.099 0.000 2.667 121 V HA 0.454 4.673 4.120 0.166 0.000 0.308 121 V C -0.071 175.858 176.094 -0.276 0.000 1.048 121 V CA -0.777 61.192 62.300 -0.551 0.000 0.928 121 V CB 1.196 32.299 31.823 -1.200 0.000 1.004 121 V HN 1.083 nan 8.190 nan 0.000 0.444 122 C N 6.146 125.291 119.300 -0.257 0.000 2.605 122 C HA 0.509 5.069 4.460 0.166 0.000 0.404 122 C C 0.227 175.143 174.990 -0.123 0.000 1.284 122 C CA -0.858 58.084 59.018 -0.127 0.000 2.199 122 C CB -0.540 27.154 27.740 -0.077 0.000 2.647 122 C HN 0.723 nan 8.230 nan 0.000 0.604 123 L N 3.763 124.944 121.223 -0.070 0.000 2.331 123 L HA 0.518 4.957 4.340 0.166 0.000 0.275 123 L C -1.570 175.299 176.870 -0.002 0.000 1.022 123 L CA -1.157 53.654 54.840 -0.049 0.000 0.812 123 L CB 0.970 42.993 42.059 -0.061 0.000 1.257 123 L HN 0.597 nan 8.230 nan 0.000 0.435 124 P HA 0.291 nan 4.420 nan 0.000 0.278 124 P C -1.163 176.152 177.300 0.025 0.000 1.266 124 P CA -0.691 62.461 63.100 0.085 0.000 0.807 124 P CB 0.613 32.459 31.700 0.244 0.000 1.094 125 N N -0.706 117.992 118.700 -0.003 0.000 2.354 125 N HA -0.003 4.837 4.740 0.166 0.000 0.246 125 N C 1.138 176.640 175.510 -0.013 0.000 1.285 125 N CA -0.467 52.571 53.050 -0.020 0.000 0.925 125 N CB 0.128 38.594 38.487 -0.036 0.000 1.174 125 N HN 0.167 nan 8.380 nan 0.000 0.478 126 V N 0.371 120.274 119.914 -0.018 0.000 2.759 126 V HA -0.148 4.072 4.120 0.166 0.000 0.256 126 V C 0.546 176.629 176.094 -0.019 0.000 1.080 126 V CA 1.779 64.072 62.300 -0.012 0.000 1.101 126 V CB -0.274 31.540 31.823 -0.015 0.000 0.698 126 V HN 0.487 nan 8.190 nan 0.000 0.477 127 D N -0.670 119.710 120.400 -0.034 0.000 2.354 127 D HA 0.079 4.818 4.640 0.166 0.000 0.209 127 D C 0.468 176.721 176.300 -0.078 0.000 1.015 127 D CA 0.077 54.049 54.000 -0.046 0.000 0.867 127 D CB -0.045 40.729 40.800 -0.043 0.000 0.933 127 D HN 0.469 nan 8.370 nan 0.000 0.520 128 D N 1.131 121.470 120.400 -0.103 0.000 2.382 128 D HA 0.194 4.934 4.640 0.166 0.000 0.240 128 D C -0.188 175.954 176.300 -0.264 0.000 1.146 128 D CA 0.518 54.390 54.000 -0.212 0.000 0.897 128 D CB 1.026 41.673 40.800 -0.256 0.000 1.197 128 D HN -0.126 nan 8.370 nan 0.000 0.432 129 D N -0.083 120.063 120.400 -0.425 0.000 2.879 129 D HA 0.293 5.033 4.640 0.166 0.000 0.236 129 D C -1.408 174.570 176.300 -0.538 0.000 1.171 129 D CA -0.584 53.219 54.000 -0.327 0.000 0.868 129 D CB 0.706 41.414 40.800 -0.153 0.000 1.598 129 D HN 0.078 nan 8.370 nan 0.000 0.497 130 F N 3.984 123.928 119.950 -0.010 0.000 2.363 130 F HA 0.349 4.978 4.527 0.170 0.000 0.366 130 F C -1.534 174.262 175.800 -0.005 0.000 1.083 130 F CA -1.344 56.651 58.000 -0.008 0.000 1.176 130 F CB 0.985 39.979 39.000 -0.009 0.000 1.432 130 F HN 0.005 nan 8.300 nan 0.000 0.482 131 P HA 0.268 nan 4.420 nan 0.000 0.274 131 P C -2.687 174.652 177.300 0.065 0.000 1.256 131 P CA -1.579 61.557 63.100 0.059 0.000 0.795 131 P CB 0.184 31.896 31.700 0.020 0.000 1.038 132 P HA 0.131 nan 4.420 nan 0.000 0.265 132 P C 0.988 178.308 177.300 0.032 0.000 1.193 132 P CA 1.159 64.280 63.100 0.036 0.000 0.765 132 P CB -0.094 31.620 31.700 0.024 0.000 0.823 133 G N 1.540 110.358 108.800 0.031 0.000 2.279 133 G HA2 -0.222 3.837 3.960 0.166 0.000 0.223 133 G HA3 -0.222 3.837 3.960 0.166 0.000 0.223 133 G C 0.293 175.214 174.900 0.035 0.000 1.015 133 G CA 0.133 45.249 45.100 0.027 0.000 0.621 133 G HN 0.827 nan 8.290 nan 0.000 0.506 134 T N 0.109 114.692 114.554 0.049 0.000 2.888 134 T HA 0.513 4.962 4.350 0.166 0.000 0.301 134 T C 0.412 175.144 174.700 0.055 0.000 1.001 134 T CA -0.016 62.121 62.100 0.062 0.000 1.147 134 T CB 2.110 71.037 68.868 0.098 0.000 0.931 134 T HN 0.867 nan 8.240 nan 0.000 0.541 135 V N 4.251 124.195 119.914 0.050 0.000 2.405 135 V HA 0.201 4.421 4.120 0.166 0.000 0.264 135 V C 0.713 176.835 176.094 0.046 0.000 1.048 135 V CA -0.707 61.618 62.300 0.042 0.000 0.966 135 V CB -0.902 30.946 31.823 0.042 0.000 1.015 135 V HN 1.118 nan 8.190 nan 0.000 0.477 136 C N 3.851 123.165 119.300 0.023 0.000 2.423 136 C HA 0.958 5.517 4.460 0.166 0.000 0.378 136 C C 0.641 175.626 174.990 -0.009 0.000 1.244 136 C CA -0.709 58.311 59.018 0.003 0.000 1.978 136 C CB 1.536 29.245 27.740 -0.052 0.000 2.252 136 C HN 0.928 nan 8.230 nan 0.000 0.526 137 A N 0.434 123.235 122.820 -0.032 0.000 2.365 137 A HA 0.781 5.201 4.320 0.166 0.000 0.318 137 A C -0.549 176.902 177.584 -0.221 0.000 1.091 137 A CA -0.178 51.796 52.037 -0.105 0.000 0.763 137 A CB 1.357 20.320 19.000 -0.061 0.000 1.248 137 A HN 0.826 nan 8.150 nan 0.000 0.442 138 T N 0.834 115.226 114.554 -0.269 0.000 2.876 138 T HA 0.775 5.224 4.350 0.166 0.000 0.289 138 T C -0.400 174.052 174.700 -0.413 0.000 1.014 138 T CA 0.259 62.187 62.100 -0.288 0.000 0.986 138 T CB 1.111 69.875 68.868 -0.173 0.000 1.021 138 T HN 1.420 nan 8.240 nan 0.000 0.458 139 T N 0.680 114.959 114.554 -0.458 0.000 2.896 139 T HA 0.936 5.386 4.350 0.166 0.000 0.297 139 T C 0.113 174.552 174.700 -0.434 0.000 1.108 139 T CA -0.147 61.615 62.100 -0.564 0.000 1.004 139 T CB 1.590 69.890 68.868 -0.947 0.000 1.159 139 T HN 1.328 nan 8.240 nan 0.000 0.499 140 G N -0.354 108.113 108.800 -0.554 0.000 2.352 140 G HA2 0.264 4.324 3.960 0.166 0.000 0.283 140 G HA3 0.264 4.324 3.960 0.166 0.000 0.283 140 G C -1.393 173.123 174.900 -0.640 0.000 1.308 140 G CA -0.694 44.057 45.100 -0.582 0.000 0.892 140 G HN 0.708 nan 8.290 nan 0.000 0.504 141 W N 1.088 122.361 121.300 -0.045 0.000 2.926 141 W HA 0.420 5.092 4.660 0.021 0.000 0.419 141 W C 1.442 177.976 176.519 0.024 0.000 0.993 141 W CA 0.161 57.472 57.345 -0.057 0.000 2.025 141 W CB 0.476 29.825 29.460 -0.185 0.000 1.152 141 W HN 1.875 nan 8.180 nan 0.000 0.659 142 G N 2.340 111.239 108.800 0.165 0.000 2.258 142 G HA2 -0.314 3.745 3.960 0.166 0.000 0.274 142 G HA3 -0.314 3.745 3.960 0.166 0.000 0.274 142 G C 0.323 175.320 174.900 0.161 0.000 1.021 142 G CA 0.316 45.490 45.100 0.123 0.000 0.798 142 G HN 0.042 nan 8.290 nan 0.000 0.507 143 K N 1.616 122.160 120.400 0.240 0.000 2.264 143 K HA 0.462 4.881 4.320 0.166 0.000 0.277 143 K C 0.623 177.291 176.600 0.113 0.000 1.067 143 K CA 0.321 56.722 56.287 0.190 0.000 0.900 143 K CB 0.408 33.060 32.500 0.253 0.000 1.124 143 K HN 0.409 nan 8.250 nan 0.000 0.469 144 T N 0.745 115.361 114.554 0.103 0.000 2.867 144 T HA 0.354 4.803 4.350 0.166 0.000 0.282 144 T C 0.895 175.669 174.700 0.124 0.000 1.000 144 T CA -0.780 61.388 62.100 0.113 0.000 1.042 144 T CB 2.139 71.068 68.868 0.101 0.000 0.973 144 T HN 0.350 nan 8.240 nan 0.000 0.465 145 K N 1.143 121.650 120.400 0.179 0.000 2.128 145 K HA 0.351 4.770 4.320 0.166 0.000 0.202 145 K C 0.515 177.241 176.600 0.209 0.000 1.050 145 K CA 1.149 57.547 56.287 0.185 0.000 0.966 145 K CB -0.152 32.444 32.500 0.160 0.000 0.759 145 K HN 0.841 nan 8.250 nan 0.000 0.454 146 Y N 0.000 120.455 120.300 0.258 0.000 2.660 146 Y HA 0.000 4.650 4.550 0.166 0.000 0.201 146 Y CA 0.000 58.179 58.100 0.131 0.000 1.940 146 Y CB 0.000 38.550 38.460 0.151 0.000 1.050 146 Y HN 0.000 nan 8.280 nan 0.000 0.758