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 3nes_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA MHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.002 174.990 0.019 0.000 1.270 10 C CA 0.000 59.034 59.018 0.027 0.000 1.963 10 C CB 0.000 27.777 27.740 0.062 0.000 2.134 11 P HA 0.146 nan 4.420 nan 0.000 0.231 11 P C -0.205 177.081 177.300 -0.023 0.000 1.168 11 P CA 0.467 63.601 63.100 0.057 0.000 0.779 11 P CB 0.267 32.027 31.700 0.099 0.000 0.844 12 L N -0.574 120.535 121.223 -0.191 0.000 2.476 12 L HA 0.630 4.958 4.340 -0.019 0.000 0.269 12 L C -1.302 175.456 176.870 -0.186 0.000 0.965 12 L CA -0.708 53.996 54.840 -0.227 0.000 0.845 12 L CB 1.963 43.713 42.059 -0.516 0.000 1.259 12 L HN -0.241 nan 8.230 nan 0.000 0.403 13 M N 5.347 124.848 119.600 -0.164 0.000 2.446 13 M HA 0.655 5.124 4.480 -0.019 0.000 0.294 13 M C -1.992 174.178 176.300 -0.216 0.000 1.158 13 M CA -0.591 54.555 55.300 -0.258 0.000 0.899 13 M CB 2.298 34.718 32.600 -0.300 0.000 1.687 13 M HN 0.375 nan 8.290 nan 0.000 0.455 14 V N 4.022 123.791 119.914 -0.243 0.000 2.540 14 V HA 0.539 4.648 4.120 -0.019 0.000 0.302 14 V C -0.758 175.227 176.094 -0.181 0.000 1.035 14 V CA -0.805 61.388 62.300 -0.179 0.000 0.873 14 V CB 2.046 33.776 31.823 -0.154 0.000 0.992 14 V HN 0.859 nan 8.190 nan 0.000 0.428 15 K N 3.663 123.981 120.400 -0.137 0.000 2.376 15 K HA 0.773 5.081 4.320 -0.019 0.000 0.257 15 K C -1.643 174.897 176.600 -0.100 0.000 0.939 15 K CA -0.411 55.807 56.287 -0.114 0.000 0.809 15 K CB 1.948 34.396 32.500 -0.087 0.000 1.121 15 K HN 0.475 nan 8.250 nan 0.000 0.425 16 V N 5.887 125.731 119.914 -0.116 0.000 2.487 16 V HA 0.477 4.585 4.120 -0.019 0.000 0.298 16 V C -0.541 175.475 176.094 -0.130 0.000 1.028 16 V CA -0.867 61.349 62.300 -0.139 0.000 0.860 16 V CB 1.308 33.001 31.823 -0.218 0.000 0.991 16 V HN 0.700 nan 8.190 nan 0.000 0.427 17 L N 3.094 124.264 121.223 -0.089 0.000 2.330 17 L HA 0.666 4.995 4.340 -0.019 0.000 0.271 17 L C -0.660 176.193 176.870 -0.029 0.000 1.013 17 L CA -0.600 54.211 54.840 -0.048 0.000 0.816 17 L CB 2.157 44.217 42.059 0.001 0.000 1.287 17 L HN 0.558 nan 8.230 nan 0.000 0.435 18 D N 1.056 121.467 120.400 0.019 0.000 2.392 18 D HA 0.363 4.991 4.640 -0.019 0.000 0.228 18 D C 0.358 176.778 176.300 0.200 0.000 1.074 18 D CA -0.372 53.704 54.000 0.127 0.000 0.838 18 D CB 2.191 43.077 40.800 0.143 0.000 1.067 18 D HN 0.601 nan 8.370 nan 0.000 0.511 19 A N 3.266 126.245 122.820 0.265 0.000 2.167 19 A HA 0.044 4.353 4.320 -0.019 0.000 0.214 19 A C 1.814 179.520 177.584 0.203 0.000 1.151 19 A CA 0.452 52.611 52.037 0.203 0.000 0.735 19 A CB 0.181 19.291 19.000 0.183 0.000 0.802 19 A HN 0.475 nan 8.150 nan 0.000 0.467 20 V N -0.364 119.728 119.914 0.295 0.000 2.426 20 V HA -0.103 4.006 4.120 -0.019 0.000 0.242 20 V C 2.466 178.674 176.094 0.190 0.000 1.036 20 V CA 1.689 64.132 62.300 0.238 0.000 1.044 20 V CB -0.554 31.468 31.823 0.332 0.000 0.688 20 V HN 0.521 nan 8.190 nan 0.000 0.462 21 R N 0.323 120.949 120.500 0.210 0.000 2.127 21 R HA 0.222 4.551 4.340 -0.019 0.000 0.217 21 R C 1.444 177.807 176.300 0.105 0.000 1.074 21 R CA 0.765 56.951 56.100 0.142 0.000 0.991 21 R CB -0.103 30.281 30.300 0.140 0.000 0.895 21 R HN 0.550 nan 8.270 nan 0.000 0.450 22 G N 1.423 110.288 108.800 0.109 0.000 2.291 22 G HA2 -0.225 3.724 3.960 -0.019 0.000 0.271 22 G HA3 -0.225 3.724 3.960 -0.019 0.000 0.271 22 G C -0.401 174.536 174.900 0.062 0.000 1.099 22 G CA 0.252 45.399 45.100 0.078 0.000 0.919 22 G HN 0.304 nan 8.290 nan 0.000 0.496 23 S N 0.073 115.814 115.700 0.067 0.000 2.651 23 S HA 0.826 5.285 4.470 -0.019 0.000 0.279 23 S C -2.804 171.814 174.600 0.029 0.000 1.148 23 S CA -1.181 57.048 58.200 0.049 0.000 0.837 23 S CB 2.976 66.212 63.200 0.061 0.000 1.138 23 S HN 0.234 nan 8.310 nan 0.000 0.478 24 P HA 0.265 nan 4.420 nan 0.000 0.269 24 P C -1.328 175.953 177.300 -0.033 0.000 1.209 24 P CA -0.182 62.907 63.100 -0.019 0.000 0.776 24 P CB 0.194 31.886 31.700 -0.014 0.000 0.876 25 A N 4.453 127.195 122.820 -0.130 0.000 2.316 25 A HA 0.496 4.804 4.320 -0.019 0.000 0.311 25 A C 0.574 178.054 177.584 -0.174 0.000 1.339 25 A CA -0.721 51.154 52.037 -0.270 0.000 0.960 25 A CB -0.819 17.730 19.000 -0.752 0.000 1.152 25 A HN 0.617 nan 8.150 nan 0.000 0.547 26 I N -0.175 120.405 120.570 0.016 0.000 2.498 26 I HA 0.479 4.637 4.170 -0.019 0.000 0.301 26 I C -0.029 176.119 176.117 0.053 0.000 0.984 26 I CA -0.680 60.630 61.300 0.016 0.000 1.204 26 I CB 1.112 39.130 38.000 0.029 0.000 1.362 26 I HN 0.611 nan 8.210 nan 0.000 0.471 27 N N 2.255 120.958 118.700 0.005 0.000 2.735 27 N HA -0.128 4.601 4.740 -0.019 0.000 0.248 27 N C -0.674 174.844 175.510 0.013 0.000 1.083 27 N CA 0.636 53.691 53.050 0.007 0.000 0.703 27 N CB -1.415 37.084 38.487 0.020 0.000 1.005 27 N HN 0.510 nan 8.380 nan 0.000 0.550 28 V N 0.460 120.344 119.914 -0.051 0.000 2.432 28 V HA 0.528 4.636 4.120 -0.019 0.000 0.271 28 V C 1.108 177.150 176.094 -0.085 0.000 1.046 28 V CA -0.616 61.629 62.300 -0.091 0.000 0.945 28 V CB 1.290 32.958 31.823 -0.257 0.000 0.992 28 V HN 0.394 nan 8.190 nan 0.000 0.471 29 A N 7.662 130.451 122.820 -0.050 0.000 2.371 29 A HA 0.873 5.182 4.320 -0.019 0.000 0.257 29 A C -0.120 177.422 177.584 -0.069 0.000 1.089 29 A CA -0.346 51.654 52.037 -0.061 0.000 0.794 29 A CB 0.482 19.477 19.000 -0.008 0.000 1.029 29 A HN 1.055 nan 8.150 nan 0.000 0.488 30 M N 1.519 121.039 119.600 -0.133 0.000 2.520 30 M HA 0.539 5.007 4.480 -0.019 0.000 0.280 30 M C -1.709 174.438 176.300 -0.254 0.000 1.232 30 M CA -0.582 54.656 55.300 -0.103 0.000 0.892 30 M CB 1.899 34.428 32.600 -0.117 0.000 1.728 30 M HN 0.672 nan 8.290 nan 0.000 0.475 31 H N 0.755 119.746 119.070 -0.132 0.000 2.524 31 H HA 0.721 5.265 4.556 -0.020 0.000 0.353 31 H C -1.221 173.911 175.328 -0.327 0.000 1.136 31 H CA -0.702 55.182 56.048 -0.274 0.000 1.193 31 H CB 2.868 32.487 29.762 -0.238 0.000 1.558 31 H HN 0.582 nan 8.280 nan 0.000 0.515 32 V N 4.049 123.652 119.914 -0.518 0.000 2.513 32 V HA 0.356 4.464 4.120 -0.019 0.000 0.299 32 V C -0.555 175.111 176.094 -0.714 0.000 1.035 32 V CA -0.596 61.424 62.300 -0.466 0.000 0.889 32 V CB 1.118 32.604 31.823 -0.563 0.000 0.988 32 V HN 0.488 nan 8.190 nan 0.000 0.440 33 F N 2.511 122.484 119.950 0.038 0.000 2.563 33 F HA 0.718 5.234 4.527 -0.019 0.000 0.316 33 F C 0.110 176.277 175.800 0.611 0.000 1.076 33 F CA -0.778 57.416 58.000 0.323 0.000 0.921 33 F CB 2.149 41.273 39.000 0.206 0.000 1.209 33 F HN 0.329 nan 8.300 nan 0.000 0.462 34 R N 2.007 122.940 120.500 0.722 0.000 2.514 34 R HA 0.391 4.719 4.340 -0.019 0.000 0.301 34 R C -0.860 175.512 176.300 0.119 0.000 0.962 34 R CA -0.867 55.326 56.100 0.154 0.000 0.882 34 R CB 1.343 31.479 30.300 -0.273 0.000 1.143 34 R HN 0.664 nan 8.270 nan 0.000 0.452 35 K N 2.778 123.084 120.400 -0.156 0.000 2.379 35 K HA 0.269 4.577 4.320 -0.019 0.000 0.284 35 K C -0.582 175.814 176.600 -0.339 0.000 1.044 35 K CA -0.107 55.859 56.287 -0.534 0.000 0.974 35 K CB 0.979 32.975 32.500 -0.841 0.000 0.962 35 K HN 0.687 nan 8.250 nan 0.000 0.474 36 A N 3.291 125.939 122.820 -0.287 0.000 2.259 36 A HA 0.440 4.748 4.320 -0.019 0.000 0.278 36 A C 1.079 178.543 177.584 -0.200 0.000 1.107 36 A CA 0.347 52.270 52.037 -0.189 0.000 0.828 36 A CB 0.470 19.399 19.000 -0.118 0.000 1.111 36 A HN 0.933 nan 8.150 nan 0.000 0.498 37 A N -0.141 122.593 122.820 -0.144 0.000 1.972 37 A HA -0.097 4.211 4.320 -0.019 0.000 0.219 37 A C 1.221 178.730 177.584 -0.125 0.000 1.169 37 A CA 2.010 53.971 52.037 -0.127 0.000 0.635 37 A CB -0.700 18.244 19.000 -0.093 0.000 0.810 37 A HN 0.864 nan 8.150 nan 0.000 0.446 38 D N -1.783 118.544 120.400 -0.121 0.000 2.319 38 D HA 0.091 4.720 4.640 -0.019 0.000 0.230 38 D C -0.207 176.004 176.300 -0.148 0.000 1.094 38 D CA 0.480 54.414 54.000 -0.110 0.000 0.856 38 D CB -0.263 40.489 40.800 -0.080 0.000 0.915 38 D HN 0.318 nan 8.370 nan 0.000 0.517 39 D N -0.599 119.671 120.400 -0.216 0.000 3.028 39 D HA -0.159 4.470 4.640 -0.019 0.000 0.207 39 D C -0.085 175.977 176.300 -0.397 0.000 1.100 39 D CA 1.477 55.289 54.000 -0.313 0.000 0.995 39 D CB -1.966 38.699 40.800 -0.225 0.000 1.108 39 D HN 0.580 nan 8.370 nan 0.000 0.421 40 T N -2.891 111.485 114.554 -0.296 0.000 2.874 40 T HA 0.437 4.776 4.350 -0.019 0.000 0.281 40 T C 0.219 174.730 174.700 -0.315 0.000 0.994 40 T CA -0.589 61.365 62.100 -0.243 0.000 1.015 40 T CB 1.111 69.934 68.868 -0.075 0.000 1.028 40 T HN 0.147 nan 8.240 nan 0.000 0.523 41 W N 1.558 122.841 121.300 -0.028 0.000 2.335 41 W HA 0.373 5.022 4.660 -0.019 0.000 0.307 41 W C 0.290 176.908 176.519 0.165 0.000 1.117 41 W CA -0.815 56.541 57.345 0.019 0.000 1.228 41 W CB 0.718 30.079 29.460 -0.165 0.000 1.240 41 W HN 0.752 nan 8.180 nan 0.000 0.468 42 E N 4.894 125.359 120.200 0.441 0.000 2.109 42 E HA 0.321 4.660 4.350 -0.019 0.000 0.278 42 E C -2.426 174.487 176.600 0.523 0.000 0.954 42 E CA -2.314 54.323 56.400 0.396 0.000 0.779 42 E CB 1.045 30.866 29.700 0.201 0.000 1.093 42 E HN 0.034 nan 8.360 nan 0.000 0.401 43 P HA -0.049 nan 4.420 nan 0.000 0.268 43 P C -0.611 176.710 177.300 0.036 0.000 1.205 43 P CA -0.050 62.937 63.100 -0.188 0.000 0.771 43 P CB 0.173 31.747 31.700 -0.209 0.000 0.858 44 F N 0.417 120.261 119.950 -0.177 0.000 2.964 44 F HA 0.692 5.207 4.527 -0.020 0.000 0.371 44 F C -0.239 175.515 175.800 -0.077 0.000 1.026 44 F CA -0.418 57.547 58.000 -0.058 0.000 1.106 44 F CB 0.215 39.233 39.000 0.030 0.000 1.135 44 F HN 0.391 nan 8.300 nan 0.000 0.557 45 A N 0.760 123.111 122.820 -0.783 0.000 2.587 45 A HA 0.866 5.174 4.320 -0.019 0.000 0.293 45 A C -0.652 176.615 177.584 -0.529 0.000 1.087 45 A CA -0.010 51.703 52.037 -0.539 0.000 0.692 45 A CB 1.174 19.870 19.000 -0.507 0.000 1.291 45 A HN 0.860 nan 8.150 nan 0.000 0.407 46 S N -0.827 114.622 115.700 -0.418 0.000 2.615 46 S HA 0.940 5.399 4.470 -0.019 0.000 0.268 46 S C -0.311 174.078 174.600 -0.352 0.000 1.146 46 S CA 0.049 57.939 58.200 -0.516 0.000 0.818 46 S CB 0.949 63.596 63.200 -0.922 0.000 1.111 46 S HN 2.700 nan 8.310 nan 0.000 0.465 47 G N 0.157 108.754 108.800 -0.340 0.000 2.342 47 G HA2 0.581 4.529 3.960 -0.019 0.000 0.297 47 G HA3 0.581 4.529 3.960 -0.019 0.000 0.297 47 G C -2.422 172.370 174.900 -0.179 0.000 1.313 47 G CA -0.759 44.213 45.100 -0.213 0.000 0.830 47 G HN 1.027 nan 8.290 nan 0.000 0.506 48 K N -0.512 119.815 120.400 -0.121 0.000 2.427 48 K HA 0.659 4.967 4.320 -0.019 0.000 0.252 48 K C -0.067 176.486 176.600 -0.078 0.000 0.931 48 K CA -0.714 55.517 56.287 -0.094 0.000 0.793 48 K CB 1.937 34.397 32.500 -0.067 0.000 1.211 48 K HN 0.817 nan 8.250 nan 0.000 0.426 49 T N -0.110 114.392 114.554 -0.086 0.000 2.937 49 T HA 0.015 4.354 4.350 -0.019 0.000 0.316 49 T C 0.824 175.498 174.700 -0.043 0.000 1.079 49 T CA -0.347 61.708 62.100 -0.075 0.000 1.131 49 T CB 0.593 69.398 68.868 -0.105 0.000 1.000 49 T HN 0.715 nan 8.240 nan 0.000 0.549 50 S N 1.480 117.167 115.700 -0.022 0.000 2.626 50 S HA 0.091 4.550 4.470 -0.019 0.000 0.257 50 S C 1.389 175.984 174.600 -0.009 0.000 1.288 50 S CA -0.197 57.999 58.200 -0.007 0.000 0.980 50 S CB 0.304 63.514 63.200 0.017 0.000 0.975 50 S HN 0.927 nan 8.310 nan 0.000 0.577 51 E N -0.042 120.156 120.200 -0.003 0.000 2.401 51 E HA -0.128 4.210 4.350 -0.019 0.000 0.199 51 E C 1.240 177.840 176.600 0.000 0.000 1.023 51 E CA 1.245 57.645 56.400 -0.000 0.000 0.859 51 E CB -0.407 29.293 29.700 -0.000 0.000 0.780 51 E HN 0.666 nan 8.360 nan 0.000 0.523 52 S N -0.627 115.074 115.700 0.002 0.000 2.572 52 S HA 0.383 4.841 4.470 -0.019 0.000 0.228 52 S C 1.376 175.971 174.600 -0.009 0.000 0.963 52 S CA -0.017 58.186 58.200 0.004 0.000 0.939 52 S CB 0.460 63.669 63.200 0.016 0.000 0.804 52 S HN 0.518 nan 8.310 nan 0.000 0.480 53 G N 0.667 109.451 108.800 -0.026 0.000 2.153 53 G HA2 -0.238 3.710 3.960 -0.019 0.000 0.252 53 G HA3 -0.238 3.710 3.960 -0.019 0.000 0.252 53 G C -0.317 174.541 174.900 -0.071 0.000 0.994 53 G CA 0.274 45.336 45.100 -0.063 0.000 0.698 53 G HN 0.627 nan 8.290 nan 0.000 0.521 54 E N -1.074 119.104 120.200 -0.037 0.000 2.207 54 E HA 0.703 5.042 4.350 -0.019 0.000 0.270 54 E C -0.864 175.700 176.600 -0.060 0.000 0.927 54 E CA -1.067 55.296 56.400 -0.062 0.000 0.799 54 E CB 2.216 31.946 29.700 0.050 0.000 1.172 54 E HN 0.177 nan 8.360 nan 0.000 0.404 55 L N 3.115 124.232 121.223 -0.177 0.000 2.404 55 L HA 0.335 4.664 4.340 -0.019 0.000 0.272 55 L C -1.311 175.405 176.870 -0.256 0.000 0.980 55 L CA -0.243 54.514 54.840 -0.138 0.000 0.836 55 L CB 0.891 42.865 42.059 -0.142 0.000 1.238 55 L HN 0.589 nan 8.230 nan 0.000 0.408 56 H N 3.031 122.050 119.070 -0.084 0.000 2.737 56 H HA 0.560 5.105 4.556 -0.019 0.000 0.358 56 H C 0.586 175.863 175.328 -0.086 0.000 1.187 56 H CA -0.224 55.776 56.048 -0.079 0.000 1.221 56 H CB 2.040 31.765 29.762 -0.060 0.000 1.799 56 H HN 0.779 nan 8.280 nan 0.000 0.568 57 G N 0.805 109.637 108.800 0.053 0.000 2.160 57 G HA2 -0.263 3.686 3.960 -0.019 0.000 0.251 57 G HA3 -0.263 3.686 3.960 -0.019 0.000 0.251 57 G C 0.952 175.824 174.900 -0.047 0.000 1.008 57 G CA 0.600 45.701 45.100 0.001 0.000 0.724 57 G HN 0.509 nan 8.290 nan 0.000 0.514 58 L N -1.058 120.108 121.223 -0.094 0.000 2.109 58 L HA 0.216 4.544 4.340 -0.019 0.000 0.207 58 L C 1.720 178.547 176.870 -0.071 0.000 1.086 58 L CA 1.868 56.629 54.840 -0.130 0.000 0.760 58 L CB 0.021 41.958 42.059 -0.203 0.000 0.910 58 L HN 0.444 nan 8.230 nan 0.000 0.437 59 T N -2.067 112.440 114.554 -0.079 0.000 2.754 59 T HA 0.454 4.793 4.350 -0.019 0.000 0.296 59 T C -0.803 173.888 174.700 -0.014 0.000 1.205 59 T CA -0.335 61.762 62.100 -0.004 0.000 1.009 59 T CB 1.721 70.584 68.868 -0.009 0.000 1.368 59 T HN 0.146 nan 8.240 nan 0.000 0.509 60 T N -0.644 113.939 114.554 0.048 0.000 2.930 60 T HA 0.535 4.873 4.350 -0.019 0.000 0.290 60 T C 0.946 175.714 174.700 0.113 0.000 1.052 60 T CA -0.690 61.445 62.100 0.059 0.000 1.017 60 T CB 1.596 70.500 68.868 0.060 0.000 1.137 60 T HN 0.650 nan 8.240 nan 0.000 0.511 61 E N 0.501 120.768 120.200 0.113 0.000 2.097 61 E HA -0.218 4.120 4.350 -0.019 0.000 0.196 61 E C 1.718 178.403 176.600 0.142 0.000 1.000 61 E CA 1.729 58.221 56.400 0.152 0.000 0.804 61 E CB -0.084 29.682 29.700 0.109 0.000 0.740 61 E HN 0.736 nan 8.360 nan 0.000 0.454 62 E N 0.522 120.781 120.200 0.099 0.000 2.152 62 E HA -0.154 4.184 4.350 -0.019 0.000 0.192 62 E C 1.775 178.424 176.600 0.082 0.000 0.983 62 E CA 0.849 57.295 56.400 0.076 0.000 0.818 62 E CB 0.036 29.767 29.700 0.052 0.000 0.758 62 E HN 0.254 nan 8.360 nan 0.000 0.467 63 E N -0.608 119.656 120.200 0.107 0.000 2.230 63 E HA -0.057 4.281 4.350 -0.019 0.000 0.192 63 E C -0.030 176.665 176.600 0.159 0.000 0.987 63 E CA -0.064 56.396 56.400 0.100 0.000 0.841 63 E CB 0.113 29.871 29.700 0.096 0.000 0.783 63 E HN 0.132 nan 8.360 nan 0.000 0.481 64 F N 3.143 123.098 119.950 0.008 0.000 2.659 64 F HA 0.125 4.640 4.527 -0.020 0.000 0.360 64 F C 0.071 175.891 175.800 0.032 0.000 1.218 64 F CA -1.066 56.927 58.000 -0.013 0.000 1.317 64 F CB -0.548 38.427 39.000 -0.041 0.000 1.697 64 F HN -0.225 nan 8.300 nan 0.000 0.637 65 V N 0.286 120.194 119.914 -0.011 0.000 3.264 65 V HA 0.295 4.403 4.120 -0.019 0.000 0.304 65 V C 0.457 176.481 176.094 -0.117 0.000 1.086 65 V CA -1.139 61.121 62.300 -0.066 0.000 1.090 65 V CB 0.547 32.351 31.823 -0.032 0.000 1.112 65 V HN 0.412 nan 8.190 nan 0.000 0.472 66 E N 1.253 121.397 120.200 -0.094 0.000 2.480 66 E HA 0.458 4.796 4.350 -0.019 0.000 0.258 66 E C 0.324 176.881 176.600 -0.073 0.000 0.984 66 E CA 0.960 57.317 56.400 -0.071 0.000 0.930 66 E CB 0.320 29.992 29.700 -0.047 0.000 0.936 66 E HN 1.128 nan 8.360 nan 0.000 0.466 67 G N 2.337 111.099 108.800 -0.063 0.000 2.342 67 G HA2 0.309 4.257 3.960 -0.019 0.000 0.297 67 G HA3 0.309 4.257 3.960 -0.019 0.000 0.297 67 G C -1.255 173.509 174.900 -0.227 0.000 1.313 67 G CA -1.031 43.938 45.100 -0.219 0.000 0.830 67 G HN 0.383 nan 8.290 nan 0.000 0.506 68 I N 0.825 121.210 120.570 -0.309 0.000 2.331 68 I HA 0.427 4.586 4.170 -0.019 0.000 0.292 68 I C -0.865 175.107 176.117 -0.242 0.000 0.998 68 I CA -0.529 60.664 61.300 -0.177 0.000 1.267 68 I CB 1.021 38.978 38.000 -0.072 0.000 1.386 68 I HN 0.351 nan 8.210 nan 0.000 0.476 69 Y N 4.977 125.163 120.300 -0.191 0.000 2.509 69 Y HA 0.517 5.055 4.550 -0.020 0.000 0.341 69 Y C -0.022 175.821 175.900 -0.096 0.000 1.038 69 Y CA -0.830 57.213 58.100 -0.095 0.000 1.089 69 Y CB 1.932 40.140 38.460 -0.419 0.000 1.241 69 Y HN 0.401 nan 8.280 nan 0.000 0.468 70 K N 1.643 122.139 120.400 0.160 0.000 2.426 70 K HA 0.706 5.014 4.320 -0.019 0.000 0.254 70 K C -2.084 174.584 176.600 0.113 0.000 0.936 70 K CA -0.610 55.619 56.287 -0.097 0.000 0.801 70 K CB 1.413 33.400 32.500 -0.856 0.000 1.139 70 K HN 0.515 nan 8.250 nan 0.000 0.424 71 V N 3.800 123.788 119.914 0.123 0.000 2.370 71 V HA 0.266 4.374 4.120 -0.019 0.000 0.283 71 V C -0.439 175.656 176.094 0.002 0.000 1.023 71 V CA -0.631 61.719 62.300 0.085 0.000 0.857 71 V CB 1.225 33.102 31.823 0.089 0.000 0.985 71 V HN 0.818 nan 8.190 nan 0.000 0.443 72 E N 5.180 125.385 120.200 0.009 0.000 2.092 72 E HA 0.499 4.838 4.350 -0.019 0.000 0.271 72 E C -1.053 175.512 176.600 -0.059 0.000 0.919 72 E CA -0.505 55.830 56.400 -0.108 0.000 0.760 72 E CB 1.033 30.620 29.700 -0.189 0.000 1.106 72 E HN 0.651 nan 8.360 nan 0.000 0.408 73 I N 3.646 124.170 120.570 -0.076 0.000 2.321 73 I HA 0.112 4.270 4.170 -0.019 0.000 0.291 73 I C 0.035 176.136 176.117 -0.026 0.000 0.998 73 I CA -0.642 60.615 61.300 -0.071 0.000 1.227 73 I CB 1.206 39.132 38.000 -0.123 0.000 1.368 73 I HN 0.477 nan 8.210 nan 0.000 0.466 74 D N 5.054 125.452 120.400 -0.004 0.000 2.551 74 D HA 0.012 4.640 4.640 -0.019 0.000 0.223 74 D C 1.471 177.791 176.300 0.033 0.000 1.144 74 D CA -0.102 53.925 54.000 0.044 0.000 1.025 74 D CB 0.537 41.373 40.800 0.060 0.000 1.085 74 D HN 0.667 nan 8.370 nan 0.000 0.506 75 T N -0.285 114.293 114.554 0.040 0.000 2.951 75 T HA -0.144 4.194 4.350 -0.019 0.000 0.268 75 T C 1.787 176.610 174.700 0.205 0.000 1.073 75 T CA 0.754 62.891 62.100 0.063 0.000 1.134 75 T CB 0.034 68.974 68.868 0.120 0.000 0.884 75 T HN 0.269 nan 8.240 nan 0.000 0.479 76 K N 1.066 121.585 120.400 0.198 0.000 2.026 76 K HA -0.097 4.211 4.320 -0.019 0.000 0.208 76 K C 2.693 179.391 176.600 0.164 0.000 1.048 76 K CA 1.465 57.876 56.287 0.207 0.000 0.929 76 K CB -0.524 32.043 32.500 0.112 0.000 0.713 76 K HN 0.345 nan 8.250 nan 0.000 0.439 77 S N -0.344 115.420 115.700 0.107 0.000 2.383 77 S HA -0.225 4.233 4.470 -0.019 0.000 0.229 77 S C 1.896 176.526 174.600 0.051 0.000 1.030 77 S CA 1.304 59.547 58.200 0.072 0.000 1.002 77 S CB -0.519 62.714 63.200 0.056 0.000 0.829 77 S HN 0.536 nan 8.310 nan 0.000 0.467 78 Y N 0.439 120.673 120.300 -0.111 0.000 2.114 78 Y HA -0.137 4.401 4.550 -0.020 0.000 0.284 78 Y C 1.829 177.587 175.900 -0.236 0.000 1.143 78 Y CA 2.015 59.962 58.100 -0.256 0.000 1.135 78 Y CB -0.763 37.426 38.460 -0.452 0.000 0.980 78 Y HN 0.398 nan 8.280 nan 0.000 0.499 79 W N 0.727 122.054 121.300 0.045 0.000 2.388 79 W HA -0.105 4.546 4.660 -0.015 0.000 0.294 79 W C 2.411 178.885 176.519 -0.074 0.000 1.212 79 W CA 1.203 58.526 57.345 -0.038 0.000 1.271 79 W CB -0.195 29.308 29.460 0.071 0.000 1.126 79 W HN -0.099 nan 8.180 nan 0.000 0.535 80 K N 0.201 120.697 120.400 0.161 0.000 2.097 80 K HA -0.145 4.164 4.320 -0.019 0.000 0.206 80 K C 2.236 178.843 176.600 0.012 0.000 1.049 80 K CA 1.452 57.788 56.287 0.081 0.000 0.933 80 K CB -0.534 32.005 32.500 0.064 0.000 0.717 80 K HN 0.113 nan 8.250 nan 0.000 0.442 81 A N 0.986 123.773 122.820 -0.054 0.000 2.019 81 A HA -0.092 4.217 4.320 -0.019 0.000 0.219 81 A C 1.854 179.369 177.584 -0.115 0.000 1.164 81 A CA 1.159 53.140 52.037 -0.095 0.000 0.644 81 A CB -0.396 18.523 19.000 -0.134 0.000 0.805 81 A HN 0.187 nan 8.150 nan 0.000 0.449 82 L N -1.270 119.866 121.223 -0.144 0.000 2.591 82 L HA 0.213 4.542 4.340 -0.019 0.000 0.228 82 L C 1.533 178.416 176.870 0.021 0.000 1.133 82 L CA 0.437 55.227 54.840 -0.083 0.000 0.880 82 L CB -0.214 41.773 42.059 -0.120 0.000 1.033 82 L HN 0.541 nan 8.230 nan 0.000 0.450 83 G N 1.341 110.163 108.800 0.037 0.000 2.176 83 G HA2 -0.279 3.669 3.960 -0.019 0.000 0.252 83 G HA3 -0.279 3.669 3.960 -0.019 0.000 0.252 83 G C -0.009 174.937 174.900 0.076 0.000 1.024 83 G CA -0.013 45.116 45.100 0.049 0.000 0.755 83 G HN 0.325 nan 8.290 nan 0.000 0.507 84 I N 0.758 121.404 120.570 0.127 0.000 2.436 84 I HA 0.426 4.585 4.170 -0.019 0.000 0.289 84 I C 0.565 176.742 176.117 0.099 0.000 1.010 84 I CA -0.808 60.563 61.300 0.119 0.000 1.098 84 I CB 2.088 40.201 38.000 0.188 0.000 1.266 84 I HN 0.141 nan 8.210 nan 0.000 0.434 85 S N 8.523 124.252 115.700 0.048 0.000 2.448 85 S HA 0.405 4.864 4.470 -0.019 0.000 0.279 85 S C -2.259 172.312 174.600 -0.048 0.000 1.195 85 S CA -1.028 57.194 58.200 0.037 0.000 1.051 85 S CB 0.288 63.525 63.200 0.062 0.000 0.948 85 S HN 0.364 nan 8.310 nan 0.000 0.493 86 P HA 0.301 nan 4.420 nan 0.000 0.285 86 P C 0.189 177.259 177.300 -0.384 0.000 1.280 86 P CA -0.746 62.197 63.100 -0.262 0.000 0.862 86 P CB 0.842 32.548 31.700 0.009 0.000 1.153 87 F N 0.736 120.217 119.950 -0.781 0.000 2.188 87 F HA 0.085 4.609 4.527 -0.005 0.000 0.289 87 F C 1.219 176.757 175.800 -0.437 0.000 1.082 87 F CA 1.002 58.520 58.000 -0.804 0.000 1.282 87 F CB -0.444 37.880 39.000 -1.126 0.000 1.060 87 F HN 0.226 nan 8.300 nan 0.000 0.493 88 H N 1.361 120.331 119.070 -0.167 0.000 2.551 88 H HA 0.115 4.657 4.556 -0.022 0.000 0.358 88 H C 1.224 176.427 175.328 -0.210 0.000 1.151 88 H CA -0.007 55.919 56.048 -0.203 0.000 1.374 88 H CB 0.955 30.782 29.762 0.109 0.000 1.473 88 H HN 0.236 nan 8.280 nan 0.000 0.574 89 E N 1.247 121.340 120.200 -0.179 0.000 2.107 89 E HA -0.060 4.278 4.350 -0.019 0.000 0.191 89 E C 0.646 177.195 176.600 -0.084 0.000 0.982 89 E CA 1.167 57.456 56.400 -0.186 0.000 0.809 89 E CB 0.308 29.826 29.700 -0.305 0.000 0.756 89 E HN 0.756 nan 8.360 nan 0.000 0.459 90 H N -3.271 115.801 119.070 0.003 0.000 2.887 90 H HA 0.644 5.189 4.556 -0.018 0.000 0.290 90 H C -1.418 173.781 175.328 -0.214 0.000 1.429 90 H CA -0.883 55.124 56.048 -0.069 0.000 1.137 90 H CB 0.960 30.679 29.762 -0.071 0.000 1.824 90 H HN -0.061 nan 8.280 nan 0.000 0.520 91 A N 1.070 123.815 122.820 -0.124 0.000 2.318 91 A HA 0.410 4.719 4.320 -0.019 0.000 0.317 91 A C -0.292 177.223 177.584 -0.115 0.000 1.159 91 A CA -0.583 51.170 52.037 -0.474 0.000 0.799 91 A CB 1.432 19.865 19.000 -0.945 0.000 1.194 91 A HN 0.679 nan 8.150 nan 0.000 0.479 92 E N 1.803 122.009 120.200 0.010 0.000 2.212 92 E HA 0.665 5.004 4.350 -0.019 0.000 0.270 92 E C -1.596 175.036 176.600 0.053 0.000 0.956 92 E CA -0.577 55.830 56.400 0.012 0.000 0.825 92 E CB 1.717 31.427 29.700 0.016 0.000 1.167 92 E HN 0.366 nan 8.360 nan 0.000 0.400 93 V N 4.069 124.021 119.914 0.062 0.000 2.462 93 V HA 0.265 4.373 4.120 -0.019 0.000 0.288 93 V C -0.898 175.336 176.094 0.234 0.000 1.020 93 V CA -0.801 61.589 62.300 0.149 0.000 0.857 93 V CB 1.581 33.485 31.823 0.135 0.000 1.013 93 V HN 0.500 nan 8.190 nan 0.000 0.431 94 V N 6.684 126.744 119.914 0.243 0.000 2.409 94 V HA 0.738 4.846 4.120 -0.019 0.000 0.291 94 V C -0.527 175.806 176.094 0.398 0.000 1.020 94 V CA -0.498 61.951 62.300 0.248 0.000 0.848 94 V CB 1.269 33.180 31.823 0.147 0.000 0.990 94 V HN 0.803 nan 8.190 nan 0.000 0.430 95 F N 1.249 121.317 119.950 0.197 0.000 2.668 95 F HA 0.738 5.253 4.527 -0.020 0.000 0.309 95 F C -0.388 175.539 175.800 0.212 0.000 1.117 95 F CA -0.931 57.179 58.000 0.183 0.000 0.951 95 F CB 1.339 40.434 39.000 0.158 0.000 1.323 95 F HN 0.214 nan 8.300 nan 0.000 0.451 96 T N 2.414 117.116 114.554 0.246 0.000 2.780 96 T HA 0.681 5.020 4.350 -0.019 0.000 0.294 96 T C -0.018 174.815 174.700 0.222 0.000 0.949 96 T CA -0.064 62.114 62.100 0.130 0.000 1.074 96 T CB 0.877 69.815 68.868 0.117 0.000 0.910 96 T HN 0.906 nan 8.240 nan 0.000 0.501 97 A N 3.584 126.450 122.820 0.076 0.000 2.312 97 A HA 0.639 4.947 4.320 -0.019 0.000 0.326 97 A C 0.708 178.301 177.584 0.014 0.000 1.172 97 A CA -0.802 51.234 52.037 -0.002 0.000 0.821 97 A CB -0.116 18.562 19.000 -0.536 0.000 1.166 97 A HN 1.022 nan 8.150 nan 0.000 0.493 98 N N 0.407 119.211 118.700 0.173 0.000 2.782 98 N HA -0.225 4.503 4.740 -0.019 0.000 0.251 98 N C 0.268 175.827 175.510 0.082 0.000 1.101 98 N CA 1.013 54.135 53.050 0.119 0.000 0.764 98 N CB -1.039 37.421 38.487 -0.046 0.000 1.122 98 N HN 0.883 nan 8.380 nan 0.000 0.561 99 D N 0.659 121.123 120.400 0.106 0.000 2.311 99 D HA -0.079 4.549 4.640 -0.019 0.000 0.212 99 D C 1.046 177.379 176.300 0.055 0.000 0.972 99 D CA 1.491 55.533 54.000 0.071 0.000 0.887 99 D CB 0.091 40.941 40.800 0.084 0.000 0.915 99 D HN 0.492 nan 8.370 nan 0.000 0.497 100 S N -1.369 114.367 115.700 0.060 0.000 2.835 100 S HA 0.578 5.037 4.470 -0.019 0.000 0.248 100 S C 0.191 174.813 174.600 0.037 0.000 1.070 100 S CA -0.028 58.196 58.200 0.040 0.000 1.090 100 S CB 0.464 63.684 63.200 0.035 0.000 0.978 100 S HN 0.357 nan 8.310 nan 0.000 0.510 101 G N 1.447 110.273 108.800 0.044 0.000 2.406 101 G HA2 0.172 4.120 3.960 -0.019 0.000 0.680 101 G HA3 0.172 4.120 3.960 -0.019 0.000 0.680 101 G C -3.556 171.385 174.900 0.069 0.000 1.338 101 G CA -1.003 44.123 45.100 0.044 0.000 0.941 101 G HN 0.196 nan 8.290 nan 0.000 0.633 102 P HA 0.306 nan 4.420 nan 0.000 0.264 102 P C -0.132 177.241 177.300 0.121 0.000 1.193 102 P CA 0.201 63.375 63.100 0.122 0.000 0.763 102 P CB 0.464 32.228 31.700 0.107 0.000 0.810 103 R N 2.805 123.427 120.500 0.202 0.000 2.888 103 R HA 0.514 4.843 4.340 -0.019 0.000 0.266 103 R C -0.202 176.141 176.300 0.073 0.000 1.020 103 R CA -1.008 55.086 56.100 -0.010 0.000 0.963 103 R CB 1.415 31.491 30.300 -0.373 0.000 1.197 103 R HN 0.328 nan 8.270 nan 0.000 0.481 104 R N 1.602 122.048 120.500 -0.089 0.000 2.229 104 R HA 0.331 4.660 4.340 -0.019 0.000 0.328 104 R C -0.743 175.473 176.300 -0.141 0.000 1.009 104 R CA -0.350 55.757 56.100 0.011 0.000 0.864 104 R CB 0.243 30.542 30.300 -0.002 0.000 1.085 104 R HN 0.519 nan 8.270 nan 0.000 0.453 105 Y N 0.507 120.815 120.300 0.014 0.000 2.335 105 Y HA 0.299 4.836 4.550 -0.020 0.000 0.338 105 Y C 0.563 176.398 175.900 -0.108 0.000 0.977 105 Y CA -0.589 57.480 58.100 -0.052 0.000 1.114 105 Y CB 2.059 40.481 38.460 -0.063 0.000 1.182 105 Y HN 0.300 nan 8.280 nan 0.000 0.463 106 T N 5.445 119.995 114.554 -0.006 0.000 2.758 106 T HA 0.504 4.842 4.350 -0.019 0.000 0.285 106 T C -0.191 174.467 174.700 -0.069 0.000 0.981 106 T CA -0.551 61.517 62.100 -0.054 0.000 0.965 106 T CB 0.306 69.138 68.868 -0.061 0.000 0.927 106 T HN 0.398 nan 8.240 nan 0.000 0.448 107 I N 3.083 123.596 120.570 -0.095 0.000 2.307 107 I HA 0.499 4.658 4.170 -0.019 0.000 0.289 107 I C 0.457 176.528 176.117 -0.077 0.000 1.021 107 I CA -0.874 60.367 61.300 -0.098 0.000 1.224 107 I CB 0.966 38.895 38.000 -0.119 0.000 1.376 107 I HN 0.595 nan 8.210 nan 0.000 0.470 108 A N 5.826 128.614 122.820 -0.052 0.000 2.260 108 A HA 0.825 5.133 4.320 -0.019 0.000 0.308 108 A C -0.104 177.471 177.584 -0.016 0.000 1.254 108 A CA -0.395 51.619 52.037 -0.038 0.000 0.874 108 A CB 0.750 19.735 19.000 -0.025 0.000 1.153 108 A HN 0.794 nan 8.150 nan 0.000 0.527 109 A N 2.431 125.238 122.820 -0.022 0.000 2.343 109 A HA 0.675 4.984 4.320 -0.019 0.000 0.316 109 A C -1.028 176.567 177.584 0.019 0.000 1.104 109 A CA -0.453 51.589 52.037 0.008 0.000 0.768 109 A CB 0.946 19.927 19.000 -0.032 0.000 1.213 109 A HN 1.403 nan 8.150 nan 0.000 0.456 110 L N 3.452 124.724 121.223 0.082 0.000 2.325 110 L HA 0.672 5.001 4.340 -0.019 0.000 0.281 110 L C -1.262 175.723 176.870 0.191 0.000 1.004 110 L CA -0.235 54.668 54.840 0.104 0.000 0.823 110 L CB 1.031 43.148 42.059 0.097 0.000 1.236 110 L HN 0.615 nan 8.230 nan 0.000 0.415 111 L N 4.527 125.879 121.223 0.215 0.000 2.322 111 L HA 0.678 5.006 4.340 -0.019 0.000 0.281 111 L C -0.097 177.122 176.870 0.583 0.000 1.014 111 L CA -0.345 54.737 54.840 0.403 0.000 0.815 111 L CB 1.739 43.984 42.059 0.309 0.000 1.247 111 L HN 0.633 nan 8.230 nan 0.000 0.421 112 S N 2.290 118.306 115.700 0.527 0.000 2.671 112 S HA 0.478 4.936 4.470 -0.019 0.000 0.299 112 S C -2.078 172.468 174.600 -0.089 0.000 1.116 112 S CA -1.047 57.309 58.200 0.261 0.000 0.912 112 S CB 2.411 65.694 63.200 0.139 0.000 1.130 112 S HN 0.348 nan 8.310 nan 0.000 0.501 113 P HA 0.006 nan 4.420 nan 0.000 0.217 113 P C 0.137 177.274 177.300 -0.271 0.000 1.150 113 P CA 1.287 63.876 63.100 -0.852 0.000 0.832 113 P CB 0.056 31.387 31.700 -0.615 0.000 0.787 114 Y N -2.206 117.991 120.300 -0.172 0.000 2.531 114 Y HA 0.382 4.920 4.550 -0.022 0.000 0.249 114 Y C 0.721 176.595 175.900 -0.043 0.000 1.168 114 Y CA -0.244 57.774 58.100 -0.136 0.000 1.226 114 Y CB 0.809 39.133 38.460 -0.226 0.000 1.177 114 Y HN -0.165 nan 8.280 nan 0.000 0.527 115 S N 0.056 115.898 115.700 0.237 0.000 2.533 115 S HA 0.587 5.046 4.470 -0.019 0.000 0.271 115 S C -1.559 173.261 174.600 0.367 0.000 1.143 115 S CA -0.530 57.811 58.200 0.236 0.000 0.891 115 S CB 0.801 64.063 63.200 0.103 0.000 1.105 115 S HN 0.227 nan 8.310 nan 0.000 0.468 116 Y N 0.038 120.465 120.300 0.211 0.000 2.615 116 Y HA 0.874 5.418 4.550 -0.011 0.000 0.341 116 Y C -0.754 175.193 175.900 0.078 0.000 1.089 116 Y CA -1.011 57.173 58.100 0.141 0.000 1.049 116 Y CB 1.086 39.623 38.460 0.129 0.000 1.296 116 Y HN 0.436 nan 8.280 nan 0.000 0.470 117 S N 0.426 116.262 115.700 0.227 0.000 2.542 117 S HA 0.747 5.206 4.470 -0.019 0.000 0.293 117 S C -1.190 173.516 174.600 0.176 0.000 1.089 117 S CA -0.845 57.428 58.200 0.121 0.000 0.961 117 S CB 1.947 65.189 63.200 0.071 0.000 1.062 117 S HN 0.694 nan 8.310 nan 0.000 0.483 118 T N 1.900 116.533 114.554 0.131 0.000 2.881 118 T HA 0.642 4.980 4.350 -0.019 0.000 0.291 118 T C -0.861 173.870 174.700 0.052 0.000 0.990 118 T CA -0.325 61.837 62.100 0.104 0.000 0.976 118 T CB 1.684 70.643 68.868 0.151 0.000 0.970 118 T HN 0.552 nan 8.240 nan 0.000 0.438 119 T N 1.914 116.482 114.554 0.023 0.000 2.893 119 T HA 0.762 5.100 4.350 -0.019 0.000 0.293 119 T C -1.112 173.576 174.700 -0.020 0.000 1.027 119 T CA -0.446 61.657 62.100 0.006 0.000 0.988 119 T CB 1.155 70.026 68.868 0.006 0.000 1.043 119 T HN 0.720 nan 8.240 nan 0.000 0.461 120 A N 3.137 125.941 122.820 -0.027 0.000 2.305 120 A HA 0.751 5.059 4.320 -0.019 0.000 0.322 120 A C -0.680 176.877 177.584 -0.044 0.000 1.187 120 A CA -0.537 51.470 52.037 -0.050 0.000 0.825 120 A CB 0.977 19.943 19.000 -0.057 0.000 1.164 120 A HN 0.728 nan 8.150 nan 0.000 0.498 121 V N 3.317 123.196 119.914 -0.057 0.000 2.334 121 V HA 0.399 4.508 4.120 -0.019 0.000 0.281 121 V C -0.488 175.538 176.094 -0.113 0.000 1.016 121 V CA -0.418 61.842 62.300 -0.066 0.000 0.832 121 V CB 1.133 32.924 31.823 -0.053 0.000 0.999 121 V HN 0.606 nan 8.190 nan 0.000 0.439 122 V N 4.765 124.592 119.914 -0.145 0.000 2.409 122 V HA 0.676 4.784 4.120 -0.019 0.000 0.291 122 V C 0.264 176.237 176.094 -0.202 0.000 1.020 122 V CA -0.294 61.842 62.300 -0.273 0.000 0.848 122 V CB 1.997 33.643 31.823 -0.295 0.000 0.990 122 V HN 0.997 nan 8.190 nan 0.000 0.430 123 T N 0.991 115.418 114.554 -0.212 0.000 2.916 123 T HA 0.544 4.883 4.350 -0.019 0.000 0.292 123 T C -0.008 174.626 174.700 -0.109 0.000 1.055 123 T CA -0.854 61.172 62.100 -0.124 0.000 1.009 123 T CB 1.464 70.285 68.868 -0.078 0.000 1.118 123 T HN 0.768 nan 8.240 nan 0.000 0.497 124 N N 0.000 118.662 118.700 -0.063 0.000 1.763 124 N HA 0.000 4.728 4.740 -0.019 0.000 0.220 124 N CA 0.000 53.028 53.050 -0.038 0.000 0.885 124 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667