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 2wg9_1_B DATA FIRST_RESID 12 DATA SEQUENCE AKDQGcSRTc ESQFcTIAPL LRYGKYcGIL YSGcPGERPc DALDAccMVH DATA SEQUENCE DHcVDTHNDD YLNTMcNENL LScIDRVSGA TFPGNKcNVG QTASVIRGVI DATA SEQUENCE ETAVFAGKIL HKRD 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.584 177.584 -0.001 0.000 1.274 12 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 12 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 13 K N -0.659 119.742 120.400 0.001 0.000 2.287 13 K HA 0.093 4.412 4.320 -0.002 0.000 0.199 13 K C -0.142 176.458 176.600 0.000 0.000 1.061 13 K CA 1.013 57.303 56.287 0.005 0.000 0.976 13 K CB 0.228 32.736 32.500 0.014 0.000 0.898 13 K HN 0.677 nan 8.250 nan 0.000 0.492 14 D N 0.963 121.362 120.400 -0.002 0.000 2.325 14 D HA 0.053 4.692 4.640 -0.002 0.000 0.225 14 D C -0.407 175.882 176.300 -0.018 0.000 1.096 14 D CA 0.335 54.330 54.000 -0.009 0.000 0.844 14 D CB 0.546 41.343 40.800 -0.005 0.000 0.925 14 D HN 0.151 nan 8.370 nan 0.000 0.513 15 Q N -0.976 118.814 119.800 -0.017 0.000 2.351 15 Q HA 0.537 4.876 4.340 -0.002 0.000 0.273 15 Q C 0.669 176.654 176.000 -0.025 0.000 1.077 15 Q CA -0.811 54.981 55.803 -0.019 0.000 0.843 15 Q CB 2.257 30.988 28.738 -0.011 0.000 1.367 15 Q HN 0.096 nan 8.270 nan 0.000 0.449 16 G N 0.218 109.004 108.800 -0.024 0.000 2.176 16 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.252 16 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.252 16 G C -0.028 174.843 174.900 -0.048 0.000 1.024 16 G CA 0.270 45.355 45.100 -0.024 0.000 0.755 16 G HN 0.786 nan 8.290 nan 0.000 0.507 17 c N -1.815 116.742 118.600 -0.072 0.000 3.154 17 c HA 0.931 5.500 4.570 -0.002 0.000 0.312 17 c C 0.446 174.437 174.090 -0.165 0.000 1.349 17 c CA -0.429 55.812 56.329 -0.146 0.000 1.518 17 c CB 1.634 44.057 42.510 -0.146 0.000 1.934 17 c HN 1.096 nan 8.230 nan 0.000 0.462 18 S N -0.507 115.013 115.700 -0.299 0.000 2.541 18 S HA 0.550 5.019 4.470 -0.002 0.000 0.283 18 S C 0.483 174.943 174.600 -0.233 0.000 1.196 18 S CA -0.581 57.474 58.200 -0.242 0.000 1.062 18 S CB 0.427 63.429 63.200 -0.329 0.000 1.009 18 S HN 0.807 nan 8.310 nan 0.000 0.502 19 R N 1.757 122.176 120.500 -0.134 0.000 2.543 19 R HA 0.185 4.524 4.340 -0.002 0.000 0.323 19 R C -0.376 175.864 176.300 -0.100 0.000 1.002 19 R CA -0.048 55.983 56.100 -0.116 0.000 1.106 19 R CB 0.728 30.985 30.300 -0.072 0.000 1.280 19 R HN 0.711 nan 8.270 nan 0.000 0.549 20 T N -1.900 112.596 114.554 -0.097 0.000 2.876 20 T HA 0.306 4.655 4.350 -0.002 0.000 0.289 20 T C 0.054 174.667 174.700 -0.144 0.000 1.014 20 T CA -0.717 61.328 62.100 -0.093 0.000 0.986 20 T CB 1.862 70.702 68.868 -0.047 0.000 1.021 20 T HN -0.002 nan 8.240 nan 0.000 0.458 21 c N 3.953 122.395 118.600 -0.263 0.000 2.492 21 c HA 0.325 4.894 4.570 -0.002 0.000 0.362 21 c C 0.895 174.751 174.090 -0.389 0.000 1.207 21 c CA -0.625 55.360 56.329 -0.574 0.000 1.626 21 c CB -1.709 40.183 42.510 -1.030 0.000 2.239 21 c HN 0.726 nan 8.230 nan 0.000 0.547 22 E N 1.626 121.688 120.200 -0.230 0.000 2.283 22 E HA 0.437 4.786 4.350 -0.002 0.000 0.267 22 E C -0.048 176.555 176.600 0.004 0.000 1.045 22 E CA -0.015 56.341 56.400 -0.075 0.000 0.884 22 E CB 1.575 31.226 29.700 -0.082 0.000 1.106 22 E HN 0.696 nan 8.360 nan 0.000 0.408 23 S N 1.251 116.980 115.700 0.048 0.000 2.440 23 S HA 0.258 4.727 4.470 -0.002 0.000 0.142 23 S C -0.452 174.164 174.600 0.026 0.000 1.578 23 S CA -0.951 57.300 58.200 0.085 0.000 1.260 23 S CB 0.490 63.748 63.200 0.097 0.000 1.407 23 S HN 0.262 nan 8.310 nan 0.000 0.392 24 Q N 0.691 120.505 119.800 0.024 0.000 2.375 24 Q HA 0.533 4.872 4.340 -0.002 0.000 0.271 24 Q C -0.624 175.424 176.000 0.079 0.000 1.074 24 Q CA -0.928 54.845 55.803 -0.050 0.000 0.808 24 Q CB 1.272 30.006 28.738 -0.008 0.000 1.327 24 Q HN 0.640 nan 8.270 nan 0.000 0.441 25 F N -0.342 119.608 119.950 -0.001 0.000 3.004 25 F HA -0.311 4.215 4.527 -0.002 0.000 0.264 25 F C 1.106 176.917 175.800 0.018 0.000 0.979 25 F CA -0.076 57.924 58.000 0.000 0.000 0.896 25 F CB -2.070 36.920 39.000 -0.017 0.000 0.813 25 F HN 0.600 nan 8.300 nan 0.000 0.804 26 c N -0.711 117.959 118.600 0.116 0.000 2.403 26 c HA -0.246 4.323 4.570 -0.002 0.000 0.279 26 c C 2.488 176.632 174.090 0.089 0.000 1.269 26 c CA 1.909 58.307 56.329 0.114 0.000 1.774 26 c CB -1.187 41.373 42.510 0.084 0.000 1.993 26 c HN 0.833 nan 8.230 nan 0.000 0.496 27 T N -3.025 111.581 114.554 0.087 0.000 3.044 27 T HA 0.334 4.683 4.350 -0.002 0.000 0.260 27 T C 0.214 174.954 174.700 0.068 0.000 1.019 27 T CA 0.076 62.212 62.100 0.060 0.000 0.921 27 T CB -0.099 68.795 68.868 0.044 0.000 1.053 27 T HN 0.191 nan 8.240 nan 0.000 0.533 28 I N 2.556 123.191 120.570 0.108 0.000 2.347 28 I HA 0.516 4.685 4.170 -0.002 0.000 0.283 28 I C 1.658 177.798 176.117 0.038 0.000 1.058 28 I CA -1.092 60.255 61.300 0.079 0.000 1.202 28 I CB -0.221 37.849 38.000 0.118 0.000 1.386 28 I HN 0.190 nan 8.210 nan 0.000 0.475 29 A N 8.909 131.738 122.820 0.015 0.000 1.892 29 A HA -0.097 4.222 4.320 -0.002 0.000 0.218 29 A C -0.261 177.313 177.584 -0.017 0.000 1.188 29 A CA 1.848 53.887 52.037 0.003 0.000 0.631 29 A CB -1.610 17.389 19.000 -0.002 0.000 0.822 29 A HN 0.523 nan 8.150 nan 0.000 0.447 30 P HA -0.023 nan 4.420 nan 0.000 0.223 30 P C 0.963 178.200 177.300 -0.105 0.000 1.151 30 P CA 0.807 63.867 63.100 -0.067 0.000 0.787 30 P CB 0.018 31.671 31.700 -0.079 0.000 0.788 31 L N -2.416 118.723 121.223 -0.139 0.000 2.701 31 L HA 0.199 4.538 4.340 -0.002 0.000 0.238 31 L C 0.694 177.526 176.870 -0.062 0.000 1.106 31 L CA -0.596 54.097 54.840 -0.246 0.000 0.898 31 L CB -0.084 41.557 42.059 -0.697 0.000 1.188 31 L HN -0.038 nan 8.230 nan 0.000 0.508 32 L N 2.045 123.288 121.223 0.033 0.000 2.640 32 L HA -0.025 4.314 4.340 -0.002 0.000 0.280 32 L C 0.040 176.923 176.870 0.022 0.000 1.229 32 L CA 1.036 55.935 54.840 0.098 0.000 0.919 32 L CB 0.014 42.124 42.059 0.085 0.000 1.168 32 L HN 0.115 nan 8.230 nan 0.000 0.496 33 R N 5.356 125.857 120.500 0.001 0.000 2.473 33 R HA 0.339 4.678 4.340 -0.002 0.000 0.303 33 R C -1.794 174.505 176.300 -0.002 0.000 1.002 33 R CA -0.649 55.303 56.100 -0.247 0.000 0.884 33 R CB 1.526 31.452 30.300 -0.623 0.000 1.173 33 R HN 0.715 nan 8.270 nan 0.000 0.464 34 Y N 2.381 122.694 120.300 0.022 0.000 2.373 34 Y HA 0.456 5.005 4.550 -0.002 0.000 0.336 34 Y C 0.536 176.572 175.900 0.226 0.000 0.979 34 Y CA 0.472 58.672 58.100 0.167 0.000 1.080 34 Y CB 1.661 40.230 38.460 0.181 0.000 1.190 34 Y HN 0.877 nan 8.280 nan 0.000 0.446 35 G N 4.851 113.545 108.800 -0.176 0.000 2.575 35 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.267 35 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.267 35 G C 0.310 175.211 174.900 0.001 0.000 1.264 35 G CA 0.461 45.393 45.100 -0.279 0.000 0.935 35 G HN 0.779 nan 8.290 nan 0.000 0.568 36 K N -0.753 119.623 120.400 -0.039 0.000 2.379 36 K HA 0.292 4.611 4.320 -0.002 0.000 0.194 36 K C 1.670 177.929 176.600 -0.569 0.000 1.031 36 K CA 1.162 57.281 56.287 -0.281 0.000 1.037 36 K CB 0.295 32.504 32.500 -0.485 0.000 0.824 36 K HN 0.514 nan 8.250 nan 0.000 0.516 37 Y N -0.924 119.403 120.300 0.046 0.000 2.512 37 Y HA 0.158 4.707 4.550 -0.002 0.000 0.268 37 Y C 0.672 176.696 175.900 0.206 0.000 1.102 37 Y CA -0.745 57.364 58.100 0.016 0.000 1.261 37 Y CB 0.653 39.145 38.460 0.054 0.000 1.250 37 Y HN -0.161 nan 8.280 nan 0.000 0.506 38 c N 2.421 121.317 118.600 0.495 0.000 2.442 38 c HA 0.698 5.267 4.570 -0.002 0.000 0.362 38 c C 0.930 175.257 174.090 0.396 0.000 1.242 38 c CA 0.064 56.627 56.329 0.389 0.000 1.741 38 c CB -1.106 41.608 42.510 0.339 0.000 2.378 38 c HN 0.640 nan 8.230 nan 0.000 0.549 39 G N 3.433 112.411 108.800 0.297 0.000 2.352 39 G HA2 0.248 4.207 3.960 -0.002 0.000 0.305 39 G HA3 0.248 4.207 3.960 -0.002 0.000 0.305 39 G C -1.090 173.924 174.900 0.190 0.000 1.537 39 G CA -1.003 44.224 45.100 0.211 0.000 0.959 39 G HN 0.600 nan 8.290 nan 0.000 0.668 40 I N 1.495 122.126 120.570 0.102 0.000 2.533 40 I HA 0.196 4.365 4.170 -0.002 0.000 0.284 40 I C 1.225 177.394 176.117 0.087 0.000 1.109 40 I CA 0.034 61.374 61.300 0.066 0.000 1.412 40 I CB 0.547 38.548 38.000 0.001 0.000 1.396 40 I HN 0.635 nan 8.210 nan 0.000 0.543 41 L N 6.442 127.710 121.223 0.075 0.000 3.660 41 L HA -0.279 4.060 4.340 -0.002 0.000 0.440 41 L C -0.979 175.974 176.870 0.139 0.000 1.262 41 L CA 0.456 55.336 54.840 0.067 0.000 0.837 41 L CB -1.869 40.205 42.059 0.025 0.000 1.689 41 L HN 0.594 nan 8.230 nan 0.000 0.890 42 Y N -0.474 119.831 120.300 0.008 0.000 2.362 42 Y HA 0.693 5.242 4.550 -0.002 0.000 0.326 42 Y C -0.429 175.472 175.900 0.002 0.000 1.083 42 Y CA -0.405 57.694 58.100 -0.001 0.000 1.073 42 Y CB 1.986 40.454 38.460 0.014 0.000 1.211 42 Y HN 0.025 nan 8.280 nan 0.000 0.433 43 S N 2.843 118.189 115.700 -0.589 0.000 2.596 43 S HA 0.773 5.242 4.470 -0.002 0.000 0.270 43 S C -0.745 173.420 174.600 -0.725 0.000 1.155 43 S CA -0.256 57.633 58.200 -0.518 0.000 0.827 43 S CB 1.315 64.411 63.200 -0.173 0.000 1.130 43 S HN 1.188 nan 8.310 nan 0.000 0.467 44 G N 0.721 108.940 108.800 -0.969 0.000 2.448 44 G HA2 0.459 4.418 3.960 -0.002 0.000 0.285 44 G HA3 0.459 4.418 3.960 -0.002 0.000 0.285 44 G C 0.123 174.802 174.900 -0.368 0.000 1.176 44 G CA -0.325 44.168 45.100 -1.013 0.000 0.852 44 G HN 0.901 nan 8.290 nan 0.000 0.530 45 c N 1.541 120.000 118.600 -0.236 0.000 2.689 45 c HA 0.209 4.778 4.570 -0.002 0.000 0.409 45 c C -1.653 172.458 174.090 0.034 0.000 1.293 45 c CA -0.680 55.602 56.329 -0.078 0.000 2.136 45 c CB 0.414 42.882 42.510 -0.070 0.000 2.719 45 c HN 0.500 nan 8.230 nan 0.000 0.644 46 P HA 0.181 nan 4.420 nan 0.000 0.260 46 P C 0.825 178.175 177.300 0.083 0.000 1.172 46 P CA 2.143 65.310 63.100 0.112 0.000 0.760 46 P CB 0.039 31.783 31.700 0.074 0.000 0.773 47 G N 1.898 110.757 108.800 0.098 0.000 2.225 47 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.254 47 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.254 47 G C 0.130 175.081 174.900 0.085 0.000 0.988 47 G CA -0.366 44.774 45.100 0.066 0.000 0.625 47 G HN 0.521 nan 8.290 nan 0.000 0.527 48 E N 1.219 121.492 120.200 0.122 0.000 2.351 48 E HA 0.188 4.537 4.350 -0.002 0.000 0.266 48 E C 0.912 177.632 176.600 0.200 0.000 1.031 48 E CA -0.268 56.198 56.400 0.111 0.000 0.911 48 E CB 0.701 30.413 29.700 0.021 0.000 0.986 48 E HN 0.506 nan 8.360 nan 0.000 0.446 49 R N 4.285 124.859 120.500 0.123 0.000 2.537 49 R HA 0.102 4.441 4.340 -0.002 0.000 0.280 49 R C -2.074 174.337 176.300 0.186 0.000 1.058 49 R CA -1.279 54.894 56.100 0.122 0.000 1.057 49 R CB 0.255 30.596 30.300 0.068 0.000 0.973 49 R HN 0.201 nan 8.270 nan 0.000 0.438 50 P HA 0.020 nan 4.420 nan 0.000 0.271 50 P C -0.001 177.381 177.300 0.135 0.000 1.233 50 P CA -0.293 62.947 63.100 0.233 0.000 0.789 50 P CB 0.585 32.361 31.700 0.126 0.000 0.951 51 c N -0.624 118.040 118.600 0.107 0.000 2.533 51 c HA 0.085 4.654 4.570 -0.002 0.000 0.272 51 c C 0.932 175.163 174.090 0.234 0.000 1.371 51 c CA 0.741 57.091 56.329 0.036 0.000 1.758 51 c CB -1.270 41.003 42.510 -0.394 0.000 1.972 51 c HN 0.748 nan 8.230 nan 0.000 0.522 52 D N -2.052 118.507 120.400 0.265 0.000 2.992 52 D HA 0.277 4.916 4.640 -0.002 0.000 0.349 52 D C 0.489 176.914 176.300 0.209 0.000 1.393 52 D CA 0.103 54.258 54.000 0.258 0.000 0.887 52 D CB 0.568 41.570 40.800 0.336 0.000 1.447 52 D HN -0.103 nan 8.370 nan 0.000 0.524 53 A N -0.338 122.584 122.820 0.170 0.000 1.873 53 A HA -0.033 4.286 4.320 -0.002 0.000 0.215 53 A C 2.119 179.779 177.584 0.128 0.000 1.186 53 A CA 2.091 54.200 52.037 0.119 0.000 0.616 53 A CB -0.863 18.189 19.000 0.086 0.000 0.823 53 A HN 0.473 nan 8.150 nan 0.000 0.442 54 L N 0.296 121.618 121.223 0.165 0.000 2.012 54 L HA -0.178 4.161 4.340 -0.002 0.000 0.210 54 L C 1.905 178.892 176.870 0.194 0.000 1.073 54 L CA 2.739 57.657 54.840 0.130 0.000 0.748 54 L CB -0.766 41.321 42.059 0.046 0.000 0.891 54 L HN 0.435 nan 8.230 nan 0.000 0.431 55 D N -0.672 119.934 120.400 0.343 0.000 2.149 55 D HA -0.168 4.471 4.640 -0.002 0.000 0.198 55 D C 2.139 178.547 176.300 0.181 0.000 0.990 55 D CA 1.339 55.548 54.000 0.348 0.000 0.839 55 D CB 0.000 41.025 40.800 0.373 0.000 0.948 55 D HN 0.464 nan 8.370 nan 0.000 0.460 56 A N -0.365 122.523 122.820 0.113 0.000 1.933 56 A HA -0.188 4.131 4.320 -0.002 0.000 0.218 56 A C 2.627 180.208 177.584 -0.005 0.000 1.175 56 A CA 1.516 53.557 52.037 0.007 0.000 0.628 56 A CB -0.989 18.028 19.000 0.027 0.000 0.814 56 A HN 0.461 nan 8.150 nan 0.000 0.444 57 c N -1.297 117.329 118.600 0.043 0.000 2.413 57 c HA -0.174 4.395 4.570 -0.002 0.000 0.276 57 c C 2.908 177.038 174.090 0.067 0.000 1.248 57 c CA 0.877 57.233 56.329 0.046 0.000 1.742 57 c CB -1.699 40.836 42.510 0.041 0.000 2.017 57 c HN 0.745 nan 8.230 nan 0.000 0.481 58 c N 0.281 118.933 118.600 0.086 0.000 2.440 58 c HA -0.170 4.399 4.570 -0.002 0.000 0.278 58 c C 2.802 176.959 174.090 0.112 0.000 1.295 58 c CA 1.346 57.758 56.329 0.138 0.000 1.738 58 c CB -1.348 41.288 42.510 0.210 0.000 1.987 58 c HN 0.712 nan 8.230 nan 0.000 0.492 59 M N 0.921 120.451 119.600 -0.116 0.000 2.080 59 M HA -0.169 4.310 4.480 -0.002 0.000 0.260 59 M C 2.113 178.390 176.300 -0.039 0.000 1.068 59 M CA 2.117 57.131 55.300 -0.476 0.000 1.109 59 M CB -0.310 31.661 32.600 -1.048 0.000 1.342 59 M HN 0.237 nan 8.290 nan 0.000 0.405 60 V N 0.319 120.232 119.914 -0.002 0.000 2.287 60 V HA -0.329 3.790 4.120 -0.002 0.000 0.248 60 V C 2.673 178.843 176.094 0.126 0.000 1.053 60 V CA 2.364 64.706 62.300 0.071 0.000 1.027 60 V CB -1.406 30.443 31.823 0.043 0.000 0.646 60 V HN 0.642 nan 8.190 nan 0.000 0.447 61 H N 0.293 119.392 119.070 0.049 0.000 2.319 61 H HA -0.187 4.368 4.556 -0.001 0.000 0.299 61 H C 2.123 177.492 175.328 0.067 0.000 1.092 61 H CA 2.185 58.270 56.048 0.060 0.000 1.302 61 H CB -0.098 29.698 29.762 0.057 0.000 1.373 61 H HN 0.420 nan 8.280 nan 0.000 0.497 62 D N -0.235 120.229 120.400 0.107 0.000 2.123 62 D HA -0.125 4.514 4.640 -0.002 0.000 0.196 62 D C 2.198 178.424 176.300 -0.123 0.000 0.992 62 D CA 1.353 55.349 54.000 -0.006 0.000 0.833 62 D CB -0.603 40.208 40.800 0.017 0.000 0.954 62 D HN 0.600 nan 8.370 nan 0.000 0.455 63 H N -0.703 118.375 119.070 0.014 0.000 2.357 63 H HA -0.022 4.533 4.556 -0.002 0.000 0.301 63 H C 2.291 177.625 175.328 0.011 0.000 1.082 63 H CA 1.218 57.271 56.048 0.009 0.000 1.342 63 H CB -0.354 29.407 29.762 -0.001 0.000 1.389 63 H HN 0.175 nan 8.280 nan 0.000 0.511 64 c N 0.131 118.795 118.600 0.106 0.000 2.413 64 c HA -0.161 4.408 4.570 -0.002 0.000 0.276 64 c C 2.762 176.937 174.090 0.142 0.000 1.236 64 c CA 1.143 57.546 56.329 0.122 0.000 1.735 64 c CB -1.075 41.443 42.510 0.014 0.000 2.031 64 c HN 0.393 nan 8.230 nan 0.000 0.474 65 V N 1.000 120.879 119.914 -0.059 0.000 2.343 65 V HA -0.167 3.952 4.120 -0.002 0.000 0.247 65 V C 2.295 178.419 176.094 0.050 0.000 1.051 65 V CA 2.471 64.751 62.300 -0.033 0.000 1.036 65 V CB -0.759 30.994 31.823 -0.117 0.000 0.654 65 V HN 0.507 nan 8.190 nan 0.000 0.451 66 D N 0.552 120.968 120.400 0.026 0.000 2.149 66 D HA -0.131 4.508 4.640 -0.002 0.000 0.198 66 D C 2.211 178.529 176.300 0.030 0.000 0.990 66 D CA 2.052 56.069 54.000 0.028 0.000 0.839 66 D CB -0.286 40.522 40.800 0.012 0.000 0.948 66 D HN 0.637 nan 8.370 nan 0.000 0.460 67 T N -2.992 111.580 114.554 0.030 0.000 3.144 67 T HA 0.033 4.382 4.350 -0.002 0.000 0.249 67 T C 0.422 174.961 174.700 -0.268 0.000 1.089 67 T CA 0.011 62.059 62.100 -0.085 0.000 0.989 67 T CB -0.306 68.500 68.868 -0.104 0.000 0.992 67 T HN 0.090 nan 8.240 nan 0.000 0.540 68 H N 1.492 120.556 119.070 -0.010 0.000 2.500 68 H HA 0.406 4.960 4.556 -0.002 0.000 0.243 68 H C -0.139 175.182 175.328 -0.011 0.000 1.318 68 H CA -0.954 55.084 56.048 -0.018 0.000 1.077 68 H CB -0.516 29.229 29.762 -0.029 0.000 1.748 68 H HN 0.352 nan 8.280 nan 0.000 0.556 69 N N 1.453 120.183 118.700 0.049 0.000 2.721 69 N HA -0.232 4.507 4.740 -0.002 0.000 0.249 69 N C -0.990 174.556 175.510 0.060 0.000 1.072 69 N CA 0.720 53.795 53.050 0.041 0.000 0.710 69 N CB -0.749 37.757 38.487 0.032 0.000 0.993 69 N HN 0.551 nan 8.380 nan 0.000 0.547 70 D N -1.408 119.034 120.400 0.071 0.000 2.811 70 D HA -0.207 4.432 4.640 -0.002 0.000 0.231 70 D C -0.362 176.014 176.300 0.128 0.000 1.157 70 D CA 1.304 55.359 54.000 0.092 0.000 0.716 70 D CB -0.765 40.087 40.800 0.085 0.000 1.077 70 D HN 0.597 nan 8.370 nan 0.000 0.428 71 D N 0.254 120.707 120.400 0.088 0.000 2.402 71 D HA 0.042 4.681 4.640 -0.002 0.000 0.235 71 D C 1.301 177.610 176.300 0.014 0.000 1.226 71 D CA -0.431 53.582 54.000 0.021 0.000 0.918 71 D CB -0.189 40.611 40.800 -0.000 0.000 1.043 71 D HN 0.377 nan 8.370 nan 0.000 0.506 72 Y N 2.051 122.376 120.300 0.041 0.000 2.632 72 Y HA 0.184 4.734 4.550 -0.001 0.000 0.301 72 Y C 0.751 176.698 175.900 0.079 0.000 1.172 72 Y CA 0.211 58.346 58.100 0.060 0.000 1.328 72 Y CB -0.207 38.299 38.460 0.077 0.000 1.016 72 Y HN 0.305 nan 8.280 nan 0.000 0.529 73 L N 0.880 121.914 121.223 -0.315 0.000 2.857 73 L HA 0.141 4.480 4.340 -0.002 0.000 0.249 73 L C 0.633 177.494 176.870 -0.015 0.000 1.172 73 L CA -0.266 54.464 54.840 -0.182 0.000 0.980 73 L CB -0.194 41.662 42.059 -0.339 0.000 1.299 73 L HN 0.223 nan 8.230 nan 0.000 0.535 74 N N 1.333 120.018 118.700 -0.026 0.000 2.411 74 N HA -0.083 4.656 4.740 -0.002 0.000 0.261 74 N C 1.265 176.760 175.510 -0.024 0.000 1.248 74 N CA 0.756 53.776 53.050 -0.050 0.000 0.885 74 N CB 1.369 39.743 38.487 -0.187 0.000 1.062 74 N HN 0.205 nan 8.380 nan 0.000 0.471 75 T N 1.932 116.487 114.554 0.002 0.000 2.904 75 T HA -0.079 4.270 4.350 -0.002 0.000 0.267 75 T C 2.119 176.813 174.700 -0.011 0.000 1.059 75 T CA 0.726 62.840 62.100 0.023 0.000 1.137 75 T CB 0.027 68.930 68.868 0.059 0.000 0.879 75 T HN 0.490 nan 8.240 nan 0.000 0.467 76 M N 0.765 120.323 119.600 -0.070 0.000 2.067 76 M HA -0.057 4.422 4.480 -0.002 0.000 0.260 76 M C 2.786 179.055 176.300 -0.052 0.000 1.069 76 M CA 1.559 56.815 55.300 -0.073 0.000 1.117 76 M CB -1.021 31.503 32.600 -0.127 0.000 1.334 76 M HN 0.412 nan 8.290 nan 0.000 0.407 77 c N 0.795 119.332 118.600 -0.104 0.000 2.398 77 c HA -0.165 4.404 4.570 -0.002 0.000 0.276 77 c C 2.514 176.687 174.090 0.138 0.000 1.222 77 c CA 1.035 57.342 56.329 -0.036 0.000 1.746 77 c CB -1.532 40.885 42.510 -0.155 0.000 2.039 77 c HN 0.583 nan 8.230 nan 0.000 0.470 78 N N 0.527 119.308 118.700 0.135 0.000 2.171 78 N HA -0.081 4.658 4.740 -0.002 0.000 0.184 78 N C 1.679 177.245 175.510 0.093 0.000 1.021 78 N CA 1.054 54.204 53.050 0.167 0.000 0.854 78 N CB -0.510 38.062 38.487 0.141 0.000 0.994 78 N HN 0.636 nan 8.380 nan 0.000 0.426 79 E N 0.679 120.916 120.200 0.062 0.000 2.110 79 E HA -0.086 4.263 4.350 -0.002 0.000 0.193 79 E C 1.274 177.899 176.600 0.042 0.000 0.988 79 E CA 0.718 57.145 56.400 0.044 0.000 0.804 79 E CB -0.024 29.694 29.700 0.031 0.000 0.745 79 E HN 0.319 nan 8.360 nan 0.000 0.458 80 N N 0.846 119.574 118.700 0.048 0.000 2.188 80 N HA -0.137 4.602 4.740 -0.002 0.000 0.184 80 N C 1.780 177.324 175.510 0.057 0.000 1.018 80 N CA 0.560 53.638 53.050 0.047 0.000 0.858 80 N CB -0.267 38.248 38.487 0.045 0.000 0.989 80 N HN 0.099 nan 8.380 nan 0.000 0.426 81 L N 1.210 122.483 121.223 0.083 0.000 2.046 81 L HA -0.018 4.321 4.340 -0.002 0.000 0.208 81 L C 1.915 178.797 176.870 0.020 0.000 1.077 81 L CA 1.289 56.163 54.840 0.058 0.000 0.747 81 L CB -0.732 41.351 42.059 0.040 0.000 0.896 81 L HN 0.108 nan 8.230 nan 0.000 0.432 82 L N -1.240 119.995 121.223 0.020 0.000 2.017 82 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 82 L C 2.467 179.343 176.870 0.011 0.000 1.073 82 L CA 1.501 56.348 54.840 0.010 0.000 0.745 82 L CB -0.834 41.235 42.059 0.016 0.000 0.894 82 L HN 0.236 nan 8.230 nan 0.000 0.432 83 S N -1.001 114.710 115.700 0.018 0.000 2.368 83 S HA -0.235 4.234 4.470 -0.002 0.000 0.225 83 S C 2.121 176.730 174.600 0.016 0.000 1.030 83 S CA 1.451 59.660 58.200 0.016 0.000 0.999 83 S CB -0.592 62.619 63.200 0.019 0.000 0.844 83 S HN 0.532 nan 8.310 nan 0.000 0.459 84 c N 1.567 120.179 118.600 0.020 0.000 2.462 84 c HA 0.054 4.623 4.570 -0.002 0.000 0.278 84 c C 2.442 176.540 174.090 0.013 0.000 1.253 84 c CA 0.317 56.658 56.329 0.020 0.000 1.713 84 c CB -1.395 41.132 42.510 0.028 0.000 2.049 84 c HN 0.582 nan 8.230 nan 0.000 0.477 85 I N 1.053 121.626 120.570 0.005 0.000 2.194 85 I HA -0.217 3.952 4.170 -0.002 0.000 0.246 85 I C 1.948 178.061 176.117 -0.005 0.000 1.093 85 I CA 1.966 63.262 61.300 -0.007 0.000 1.355 85 I CB -0.550 37.437 38.000 -0.022 0.000 1.046 85 I HN 0.378 nan 8.210 nan 0.000 0.413 86 D N 0.519 120.918 120.400 -0.001 0.000 2.309 86 D HA -0.121 4.518 4.640 -0.002 0.000 0.212 86 D C 1.795 178.097 176.300 0.003 0.000 0.968 86 D CA 1.020 55.020 54.000 -0.000 0.000 0.882 86 D CB -0.086 40.715 40.800 0.002 0.000 0.918 86 D HN 0.336 nan 8.370 nan 0.000 0.503 87 R N -0.410 120.095 120.500 0.007 0.000 2.472 87 R HA 0.206 4.545 4.340 -0.002 0.000 0.279 87 R C -0.121 176.188 176.300 0.015 0.000 0.953 87 R CA -0.180 55.926 56.100 0.011 0.000 1.088 87 R CB 1.219 31.526 30.300 0.012 0.000 1.197 87 R HN -0.096 nan 8.270 nan 0.000 0.536 88 V N 2.076 121.999 119.914 0.014 0.000 2.529 88 V HA 0.086 4.205 4.120 -0.002 0.000 0.292 88 V C 0.295 176.403 176.094 0.023 0.000 1.028 88 V CA 0.484 62.798 62.300 0.023 0.000 1.074 88 V CB 0.904 32.739 31.823 0.020 0.000 0.958 88 V HN 0.446 nan 8.190 nan 0.000 0.481 89 S N 3.180 118.898 115.700 0.031 0.000 2.688 89 S HA 0.968 5.437 4.470 -0.002 0.000 0.275 89 S C -0.219 174.403 174.600 0.036 0.000 1.175 89 S CA -0.148 58.069 58.200 0.028 0.000 0.818 89 S CB 1.735 64.947 63.200 0.020 0.000 1.157 89 S HN 2.049 nan 8.310 nan 0.000 0.482 90 G N 0.060 108.878 108.800 0.030 0.000 2.610 90 G HA2 0.454 4.413 3.960 -0.002 0.000 0.304 90 G HA3 0.454 4.413 3.960 -0.002 0.000 0.304 90 G C 0.041 174.961 174.900 0.034 0.000 1.309 90 G CA -0.103 45.017 45.100 0.033 0.000 0.906 90 G HN 1.939 nan 8.290 nan 0.000 0.521 91 A N -0.861 121.980 122.820 0.034 0.000 2.386 91 A HA 0.794 5.113 4.320 -0.002 0.000 0.246 91 A C 0.976 178.585 177.584 0.041 0.000 1.089 91 A CA 1.639 53.692 52.037 0.027 0.000 0.790 91 A CB 0.751 19.767 19.000 0.028 0.000 1.042 91 A HN 2.153 nan 8.150 nan 0.000 0.497 92 T N -1.121 113.434 114.554 0.002 0.000 2.841 92 T HA 0.644 4.993 4.350 -0.002 0.000 0.276 92 T C -0.309 174.376 174.700 -0.024 0.000 1.003 92 T CA -0.482 61.605 62.100 -0.022 0.000 0.995 92 T CB 0.212 68.983 68.868 -0.162 0.000 1.260 92 T HN 0.769 nan 8.240 nan 0.000 0.581 93 F N 1.465 121.413 119.950 -0.003 0.000 2.389 93 F HA 0.644 5.170 4.527 -0.002 0.000 0.337 93 F C -2.192 173.592 175.800 -0.026 0.000 1.112 93 F CA -2.726 55.262 58.000 -0.019 0.000 1.192 93 F CB -0.914 38.060 39.000 -0.043 0.000 1.185 93 F HN 0.213 nan 8.300 nan 0.000 0.552 94 P HA 0.166 nan 4.420 nan 0.000 0.268 94 P C 0.676 178.024 177.300 0.080 0.000 1.204 94 P CA 0.786 63.919 63.100 0.056 0.000 0.768 94 P CB 0.919 32.660 31.700 0.068 0.000 0.842 95 G N 1.855 110.653 108.800 -0.003 0.000 2.148 95 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.254 95 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.254 95 G C 0.413 175.295 174.900 -0.029 0.000 0.981 95 G CA -0.107 44.997 45.100 0.007 0.000 0.670 95 G HN 0.748 nan 8.290 nan 0.000 0.528 96 N N 0.851 119.416 118.700 -0.225 0.000 2.429 96 N HA 0.162 4.901 4.740 -0.002 0.000 0.271 96 N C 1.523 176.918 175.510 -0.192 0.000 1.272 96 N CA 0.372 53.162 53.050 -0.433 0.000 0.921 96 N CB 0.345 38.185 38.487 -1.078 0.000 1.128 96 N HN 0.526 nan 8.380 nan 0.000 0.481 97 K N 1.495 121.847 120.400 -0.080 0.000 2.366 97 K HA 0.055 4.374 4.320 -0.002 0.000 0.198 97 K C 0.394 176.979 176.600 -0.025 0.000 1.044 97 K CA 0.318 56.577 56.287 -0.047 0.000 0.973 97 K CB 0.129 32.609 32.500 -0.034 0.000 0.767 97 K HN 0.478 nan 8.250 nan 0.000 0.475 98 c N 1.772 120.376 118.600 0.006 0.000 2.443 98 c HA 0.191 4.760 4.570 -0.002 0.000 0.369 98 c C 0.596 174.720 174.090 0.057 0.000 1.241 98 c CA -1.376 55.004 56.329 0.085 0.000 2.413 98 c CB 0.222 42.899 42.510 0.277 0.000 2.451 98 c HN 0.393 nan 8.230 nan 0.000 0.595 99 N N 1.044 119.776 118.700 0.053 0.000 2.434 99 N HA 0.141 4.880 4.740 -0.002 0.000 0.272 99 N C 0.812 176.351 175.510 0.047 0.000 1.040 99 N CA -0.142 52.926 53.050 0.029 0.000 0.956 99 N CB 1.338 39.830 38.487 0.008 0.000 1.108 99 N HN 0.461 nan 8.380 nan 0.000 0.481 100 V N 4.423 124.366 119.914 0.049 0.000 2.231 100 V HA -0.222 3.897 4.120 -0.002 0.000 0.248 100 V C 2.435 178.509 176.094 -0.034 0.000 1.054 100 V CA 2.437 64.762 62.300 0.041 0.000 1.015 100 V CB -1.128 30.731 31.823 0.060 0.000 0.638 100 V HN 0.861 nan 8.190 nan 0.000 0.444 101 G N -1.471 107.318 108.800 -0.019 0.000 2.442 101 G HA2 -0.358 3.601 3.960 -0.002 0.000 0.219 101 G HA3 -0.358 3.601 3.960 -0.002 0.000 0.219 101 G C 1.565 176.443 174.900 -0.037 0.000 1.141 101 G CA 1.139 46.223 45.100 -0.027 0.000 0.763 101 G HN 0.569 nan 8.290 nan 0.000 0.554 102 Q N -0.370 119.414 119.800 -0.028 0.000 2.046 102 Q HA -0.105 4.234 4.340 -0.002 0.000 0.200 102 Q C 2.647 178.622 176.000 -0.043 0.000 0.975 102 Q CA 1.892 57.680 55.803 -0.025 0.000 0.836 102 Q CB -0.241 28.493 28.738 -0.007 0.000 0.896 102 Q HN 0.424 nan 8.270 nan 0.000 0.428 103 T N 0.646 115.158 114.554 -0.070 0.000 2.777 103 T HA -0.100 4.249 4.350 -0.002 0.000 0.266 103 T C 1.797 176.397 174.700 -0.167 0.000 1.040 103 T CA 1.144 63.168 62.100 -0.127 0.000 1.141 103 T CB -0.424 68.303 68.868 -0.235 0.000 0.868 103 T HN 0.471 nan 8.240 nan 0.000 0.444 104 A N 1.959 124.671 122.820 -0.180 0.000 1.948 104 A HA -0.158 4.161 4.320 -0.002 0.000 0.220 104 A C 2.585 180.120 177.584 -0.082 0.000 1.177 104 A CA 2.365 54.320 52.037 -0.137 0.000 0.636 104 A CB -0.940 17.998 19.000 -0.103 0.000 0.815 104 A HN 0.625 nan 8.150 nan 0.000 0.449 105 S N -0.677 114.985 115.700 -0.062 0.000 2.387 105 S HA -0.085 4.384 4.470 -0.002 0.000 0.226 105 S C 1.752 176.330 174.600 -0.036 0.000 1.026 105 S CA 1.273 59.449 58.200 -0.041 0.000 0.972 105 S CB -0.810 62.372 63.200 -0.030 0.000 0.814 105 S HN 0.246 nan 8.310 nan 0.000 0.477 106 V N 2.318 122.209 119.914 -0.038 0.000 2.295 106 V HA -0.121 3.998 4.120 -0.002 0.000 0.246 106 V C 2.495 178.571 176.094 -0.031 0.000 1.049 106 V CA 1.928 64.212 62.300 -0.027 0.000 1.024 106 V CB -0.753 31.059 31.823 -0.017 0.000 0.648 106 V HN 0.500 nan 8.190 nan 0.000 0.447 107 I N -0.519 120.021 120.570 -0.050 0.000 2.179 107 I HA -0.262 3.907 4.170 -0.002 0.000 0.242 107 I C 2.761 178.849 176.117 -0.049 0.000 1.088 107 I CA 1.723 62.990 61.300 -0.055 0.000 1.357 107 I CB -0.506 37.446 38.000 -0.080 0.000 1.051 107 I HN 0.193 nan 8.210 nan 0.000 0.409 108 R N 1.026 121.498 120.500 -0.046 0.000 2.103 108 R HA -0.180 4.159 4.340 -0.002 0.000 0.242 108 R C 2.345 178.633 176.300 -0.020 0.000 1.142 108 R CA 1.843 57.923 56.100 -0.032 0.000 0.960 108 R CB -0.612 29.671 30.300 -0.029 0.000 0.858 108 R HN 0.474 nan 8.270 nan 0.000 0.439 109 G N -0.189 108.600 108.800 -0.019 0.000 2.421 109 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.216 109 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.216 109 G C 1.410 176.309 174.900 -0.002 0.000 1.171 109 G CA 0.923 46.016 45.100 -0.013 0.000 0.775 109 G HN 0.234 nan 8.290 nan 0.000 0.543 110 V N 1.493 121.405 119.914 -0.002 0.000 2.343 110 V HA -0.123 3.996 4.120 -0.002 0.000 0.247 110 V C 2.765 178.875 176.094 0.026 0.000 1.051 110 V CA 1.093 63.401 62.300 0.012 0.000 1.036 110 V CB -0.299 31.527 31.823 0.005 0.000 0.654 110 V HN 0.277 nan 8.190 nan 0.000 0.451 111 I N -0.015 120.559 120.570 0.007 0.000 2.353 111 I HA -0.145 4.024 4.170 -0.002 0.000 0.248 111 I C 2.464 178.606 176.117 0.043 0.000 1.119 111 I CA 1.235 62.545 61.300 0.017 0.000 1.417 111 I CB -1.284 36.700 38.000 -0.028 0.000 1.078 111 I HN 0.445 nan 8.210 nan 0.000 0.421 112 E N 0.676 120.894 120.200 0.031 0.000 2.070 112 E HA -0.209 4.140 4.350 -0.002 0.000 0.197 112 E C 2.097 178.744 176.600 0.077 0.000 1.004 112 E CA 2.167 58.592 56.400 0.042 0.000 0.805 112 E CB -0.164 29.543 29.700 0.012 0.000 0.744 112 E HN 0.429 nan 8.360 nan 0.000 0.451 113 T N 0.788 115.383 114.554 0.068 0.000 2.720 113 T HA -0.181 4.168 4.350 -0.002 0.000 0.268 113 T C 1.957 176.747 174.700 0.150 0.000 1.037 113 T CA 1.255 63.420 62.100 0.109 0.000 1.144 113 T CB -0.233 68.679 68.868 0.073 0.000 0.864 113 T HN 0.270 nan 8.240 nan 0.000 0.444 114 A N 0.909 123.798 122.820 0.115 0.000 1.930 114 A HA -0.016 4.303 4.320 -0.002 0.000 0.217 114 A C 2.585 180.219 177.584 0.083 0.000 1.175 114 A CA 1.177 53.280 52.037 0.110 0.000 0.627 114 A CB -0.938 18.142 19.000 0.133 0.000 0.815 114 A HN 0.355 nan 8.150 nan 0.000 0.443 115 V N -1.144 118.828 119.914 0.097 0.000 2.295 115 V HA -0.255 3.864 4.120 -0.002 0.000 0.246 115 V C 2.270 178.420 176.094 0.093 0.000 1.049 115 V CA 2.225 64.577 62.300 0.086 0.000 1.024 115 V CB -0.973 30.904 31.823 0.090 0.000 0.648 115 V HN 0.626 nan 8.190 nan 0.000 0.447 116 F N 1.452 121.396 119.950 -0.009 0.000 2.095 116 F HA -0.177 4.350 4.527 -0.001 0.000 0.298 116 F C 2.308 178.082 175.800 -0.044 0.000 1.104 116 F CA 1.508 59.496 58.000 -0.020 0.000 1.232 116 F CB -0.702 38.291 39.000 -0.012 0.000 0.987 116 F HN 0.070 nan 8.300 nan 0.000 0.475 117 A N 0.260 123.056 122.820 -0.039 0.000 1.908 117 A HA -0.087 4.232 4.320 -0.002 0.000 0.218 117 A C 2.520 179.932 177.584 -0.287 0.000 1.181 117 A CA 1.843 53.783 52.037 -0.163 0.000 0.627 117 A CB -1.829 17.157 19.000 -0.023 0.000 0.818 117 A HN 0.528 nan 8.150 nan 0.000 0.445 118 G N -0.398 108.259 108.800 -0.237 0.000 2.433 118 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.216 118 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.216 118 G C 1.695 176.317 174.900 -0.462 0.000 1.186 118 G CA 1.170 46.044 45.100 -0.377 0.000 0.779 118 G HN 0.574 nan 8.290 nan 0.000 0.543 119 K N -0.213 120.050 120.400 -0.228 0.000 2.032 119 K HA -0.033 4.286 4.320 -0.002 0.000 0.209 119 K C 2.441 178.883 176.600 -0.263 0.000 1.048 119 K CA 1.016 57.204 56.287 -0.165 0.000 0.927 119 K CB -0.252 32.181 32.500 -0.111 0.000 0.712 119 K HN 0.158 nan 8.250 nan 0.000 0.441 120 I N 1.391 121.702 120.570 -0.433 0.000 2.194 120 I HA -0.278 3.891 4.170 -0.002 0.000 0.246 120 I C 2.176 178.121 176.117 -0.286 0.000 1.093 120 I CA 1.667 62.716 61.300 -0.418 0.000 1.355 120 I CB -0.818 36.824 38.000 -0.598 0.000 1.046 120 I HN 0.213 nan 8.210 nan 0.000 0.413 121 L N -0.929 120.084 121.223 -0.351 0.000 2.313 121 L HA -0.125 4.214 4.340 -0.002 0.000 0.214 121 L C 1.772 178.517 176.870 -0.208 0.000 1.119 121 L CA 0.729 55.389 54.840 -0.301 0.000 0.809 121 L CB -0.540 41.297 42.059 -0.369 0.000 0.933 121 L HN 0.327 nan 8.230 nan 0.000 0.449 122 H N -1.386 117.625 119.070 -0.099 0.000 2.529 122 H HA 0.087 4.643 4.556 -0.001 0.000 0.277 122 H C 1.597 176.887 175.328 -0.065 0.000 1.004 122 H CA -0.137 55.866 56.048 -0.075 0.000 1.167 122 H CB 0.453 30.172 29.762 -0.072 0.000 1.445 122 H HN 0.153 nan 8.280 nan 0.000 0.554 123 K N 0.928 121.332 120.400 0.006 0.000 2.262 123 K HA -0.012 4.307 4.320 -0.002 0.000 0.200 123 K C 1.426 178.021 176.600 -0.008 0.000 1.049 123 K CA 0.490 56.770 56.287 -0.011 0.000 0.979 123 K CB 0.350 32.823 32.500 -0.044 0.000 0.773 123 K HN 0.240 nan 8.250 nan 0.000 0.474 124 R N 0.534 121.025 120.500 -0.014 0.000 2.391 124 R HA 0.188 4.527 4.340 -0.002 0.000 0.249 124 R C -0.499 175.802 176.300 0.002 0.000 0.957 124 R CA 0.036 56.130 56.100 -0.010 0.000 1.093 124 R CB -0.113 30.175 30.300 -0.021 0.000 1.156 124 R HN -0.077 nan 8.270 nan 0.000 0.526 125 D N 0.000 120.409 120.400 0.014 0.000 6.856 125 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 125 D CA 0.000 54.009 54.000 0.015 0.000 0.868 125 D CB 0.000 40.821 40.800 0.036 0.000 0.688 125 D HN 0.000 nan 8.370 nan 0.000 0.683