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 2czj_1_C DATA FIRST_RESID 2 DATA SEQUENCE APVLENRRAR HDYEILETYE AGIALKGTEV KSLRAGKVDF TGSFARFEDG DATA SEQUENCE ELYLENLYIA PYXXXXYANV DPRRKRKLLL HKHELRRLLG KVEQKGLTLV DATA SEQUENCE PLKIYFNERG YAKVLLGLAR GK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.523 177.584 -0.101 0.000 1.274 2 A CA 0.000 51.934 52.037 -0.172 0.000 0.836 2 A CB 0.000 18.849 19.000 -0.251 0.000 0.831 3 P HA 0.185 nan 4.420 nan 0.000 0.267 3 P C -0.352 177.016 177.300 0.113 0.000 1.175 3 P CA 0.191 63.304 63.100 0.022 0.000 0.763 3 P CB 0.472 32.188 31.700 0.026 0.000 0.795 4 V N 3.833 123.825 119.914 0.130 0.000 2.495 4 V HA 0.449 4.569 4.120 -0.000 0.000 0.298 4 V C -0.033 176.171 176.094 0.184 0.000 1.031 4 V CA -0.482 61.932 62.300 0.190 0.000 0.871 4 V CB 1.426 33.316 31.823 0.113 0.000 0.988 4 V HN 0.301 nan 8.190 nan 0.000 0.432 5 L N 5.512 126.885 121.223 0.250 0.000 2.409 5 L HA 0.753 5.093 4.340 -0.000 0.000 0.272 5 L C -0.551 176.455 176.870 0.227 0.000 0.980 5 L CA -0.542 54.460 54.840 0.271 0.000 0.826 5 L CB 2.077 44.350 42.059 0.356 0.000 1.268 5 L HN 0.669 nan 8.230 nan 0.000 0.407 6 E N 1.836 122.013 120.200 -0.038 0.000 2.369 6 E HA 0.283 4.633 4.350 -0.000 0.000 0.270 6 E C -1.224 174.869 176.600 -0.846 0.000 0.909 6 E CA -0.937 55.186 56.400 -0.461 0.000 0.775 6 E CB 1.872 31.444 29.700 -0.214 0.000 1.270 6 E HN 0.345 nan 8.360 nan 0.000 0.445 7 N N 1.294 119.354 118.700 -1.068 0.000 2.434 7 N HA 0.021 4.761 4.740 -0.000 0.000 0.273 7 N C 0.615 175.902 175.510 -0.373 0.000 1.210 7 N CA 0.070 52.654 53.050 -0.778 0.000 0.992 7 N CB 0.212 38.346 38.487 -0.589 0.000 1.355 7 N HN 0.343 nan 8.380 nan 0.000 0.495 8 R N 1.615 121.971 120.500 -0.240 0.000 2.127 8 R HA -0.028 4.312 4.340 -0.000 0.000 0.238 8 R C 1.463 177.669 176.300 -0.157 0.000 1.134 8 R CA 1.309 57.325 56.100 -0.141 0.000 0.975 8 R CB 0.037 30.325 30.300 -0.021 0.000 0.865 8 R HN 0.403 nan 8.270 nan 0.000 0.447 9 R N -0.970 119.463 120.500 -0.112 0.000 2.393 9 R HA 0.269 4.609 4.340 -0.000 0.000 0.244 9 R C 0.987 177.174 176.300 -0.189 0.000 0.920 9 R CA 0.444 56.505 56.100 -0.064 0.000 1.076 9 R CB 0.413 30.717 30.300 0.008 0.000 1.119 9 R HN 0.158 nan 8.270 nan 0.000 0.524 10 A N -0.043 122.618 122.820 -0.265 0.000 2.235 10 A HA -0.004 4.316 4.320 -0.000 0.000 0.208 10 A C 1.845 179.334 177.584 -0.158 0.000 1.172 10 A CA 0.589 52.443 52.037 -0.306 0.000 0.786 10 A CB -0.146 18.699 19.000 -0.259 0.000 0.804 10 A HN 0.229 nan 8.150 nan 0.000 0.479 11 R N -1.952 118.426 120.500 -0.202 0.000 2.144 11 R HA 0.045 4.385 4.340 -0.000 0.000 0.195 11 R C 1.674 177.950 176.300 -0.040 0.000 1.077 11 R CA 0.333 56.355 56.100 -0.130 0.000 1.120 11 R CB -0.220 29.936 30.300 -0.240 0.000 1.060 11 R HN 0.538 nan 8.270 nan 0.000 0.520 12 H N 1.362 120.446 119.070 0.024 0.000 2.357 12 H HA -0.169 4.387 4.556 -0.000 0.000 0.296 12 H C 1.200 176.569 175.328 0.069 0.000 1.108 12 H CA 1.881 57.950 56.048 0.034 0.000 1.273 12 H CB -0.099 29.672 29.762 0.015 0.000 1.367 12 H HN 0.477 nan 8.280 nan 0.000 0.498 13 D N -1.923 118.593 120.400 0.194 0.000 2.440 13 D HA -0.030 4.610 4.640 -0.000 0.000 0.216 13 D C -0.124 176.461 176.300 0.474 0.000 1.150 13 D CA -0.108 54.042 54.000 0.251 0.000 0.832 13 D CB 0.016 40.944 40.800 0.215 0.000 0.992 13 D HN 0.280 nan 8.370 nan 0.000 0.502 14 Y N 0.142 120.457 120.300 0.024 0.000 2.553 14 Y HA 0.284 4.834 4.550 -0.000 0.000 0.347 14 Y C -0.504 175.401 175.900 0.009 0.000 1.019 14 Y CA -1.259 56.851 58.100 0.017 0.000 1.032 14 Y CB 2.340 40.808 38.460 0.013 0.000 1.284 14 Y HN -0.160 nan 8.280 nan 0.000 0.466 15 E N 3.412 123.659 120.200 0.077 0.000 2.141 15 E HA 0.321 4.671 4.350 -0.000 0.000 0.259 15 E C -1.335 175.285 176.600 0.033 0.000 0.883 15 E CA -0.576 55.844 56.400 0.032 0.000 0.744 15 E CB 0.660 30.349 29.700 -0.018 0.000 1.150 15 E HN 0.388 nan 8.360 nan 0.000 0.420 16 I N 4.650 125.261 120.570 0.069 0.000 2.834 16 I HA 0.189 4.359 4.170 -0.000 0.000 0.305 16 I C 0.953 177.094 176.117 0.041 0.000 1.008 16 I CA -0.330 61.015 61.300 0.075 0.000 1.273 16 I CB 1.120 39.167 38.000 0.077 0.000 1.432 16 I HN 0.789 nan 8.210 nan 0.000 0.557 17 L N 1.096 122.346 121.223 0.045 0.000 3.635 17 L HA 0.374 4.714 4.340 -0.000 0.000 0.185 17 L C 0.660 177.542 176.870 0.020 0.000 1.293 17 L CA -0.297 54.562 54.840 0.032 0.000 1.200 17 L CB -0.230 41.852 42.059 0.040 0.000 1.655 17 L HN 0.503 nan 8.230 nan 0.000 0.762 18 E N 0.167 120.383 120.200 0.027 0.000 2.239 18 E HA 0.373 4.723 4.350 -0.000 0.000 0.261 18 E C -1.169 175.390 176.600 -0.068 0.000 1.016 18 E CA -0.391 55.989 56.400 -0.034 0.000 0.882 18 E CB 1.988 31.680 29.700 -0.012 0.000 1.190 18 E HN 0.333 nan 8.360 nan 0.000 0.415 19 T N -0.850 113.568 114.554 -0.227 0.000 2.906 19 T HA 0.535 4.885 4.350 -0.000 0.000 0.295 19 T C -1.316 173.064 174.700 -0.534 0.000 1.061 19 T CA -0.598 61.380 62.100 -0.204 0.000 1.000 19 T CB 0.770 69.592 68.868 -0.077 0.000 1.103 19 T HN 0.344 nan 8.240 nan 0.000 0.486 20 Y N -0.258 120.073 120.300 0.053 0.000 2.576 20 Y HA 0.625 5.175 4.550 0.000 0.000 0.346 20 Y C 0.033 175.953 175.900 0.033 0.000 1.018 20 Y CA -1.160 56.965 58.100 0.043 0.000 1.050 20 Y CB 2.161 40.639 38.460 0.030 0.000 1.280 20 Y HN 0.606 nan 8.280 nan 0.000 0.474 21 E N 1.787 122.119 120.200 0.220 0.000 2.073 21 E HA 0.603 4.953 4.350 -0.000 0.000 0.269 21 E C -1.349 175.286 176.600 0.059 0.000 0.917 21 E CA -0.443 56.027 56.400 0.118 0.000 0.757 21 E CB 1.202 30.982 29.700 0.134 0.000 1.111 21 E HN 0.657 nan 8.360 nan 0.000 0.410 22 A N 3.041 125.844 122.820 -0.028 0.000 2.287 22 A HA 0.669 4.989 4.320 -0.000 0.000 0.317 22 A C 0.438 177.930 177.584 -0.153 0.000 1.220 22 A CA -0.376 51.607 52.037 -0.091 0.000 0.835 22 A CB 1.092 20.030 19.000 -0.104 0.000 1.180 22 A HN 0.506 nan 8.150 nan 0.000 0.500 23 G N 1.430 110.133 108.800 -0.163 0.000 2.483 23 G HA2 0.531 4.491 3.960 -0.000 0.000 0.248 23 G HA3 0.531 4.491 3.960 -0.000 0.000 0.248 23 G C -0.120 174.641 174.900 -0.230 0.000 1.248 23 G CA -0.320 44.659 45.100 -0.202 0.000 0.838 23 G HN 0.913 nan 8.290 nan 0.000 0.566 24 I N -0.291 120.130 120.570 -0.247 0.000 2.647 24 I HA 0.621 4.791 4.170 -0.000 0.000 0.295 24 I C 0.107 176.086 176.117 -0.231 0.000 1.078 24 I CA -1.451 59.705 61.300 -0.240 0.000 1.048 24 I CB 2.443 40.305 38.000 -0.230 0.000 1.239 24 I HN 0.506 nan 8.210 nan 0.000 0.421 25 A N 5.905 128.599 122.820 -0.211 0.000 2.415 25 A HA 0.657 4.977 4.320 -0.000 0.000 0.309 25 A C -0.592 176.904 177.584 -0.147 0.000 1.356 25 A CA -0.148 51.782 52.037 -0.178 0.000 0.998 25 A CB -0.122 18.779 19.000 -0.165 0.000 1.145 25 A HN 0.522 nan 8.150 nan 0.000 0.545 26 L N 1.660 122.802 121.223 -0.136 0.000 2.331 26 L HA 0.613 4.953 4.340 -0.000 0.000 0.268 26 L C 0.001 176.825 176.870 -0.078 0.000 1.015 26 L CA -0.366 54.408 54.840 -0.110 0.000 0.807 26 L CB 1.441 43.431 42.059 -0.115 0.000 1.293 26 L HN 0.540 nan 8.230 nan 0.000 0.451 27 K N -0.300 120.061 120.400 -0.065 0.000 2.138 27 K HA 0.488 4.808 4.320 -0.000 0.000 0.263 27 K C 1.042 177.626 176.600 -0.028 0.000 0.965 27 K CA -0.064 56.195 56.287 -0.047 0.000 0.868 27 K CB 0.902 33.371 32.500 -0.051 0.000 1.083 27 K HN 0.633 nan 8.250 nan 0.000 0.443 28 G N 0.869 109.664 108.800 -0.009 0.000 2.631 28 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.221 28 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.221 28 G C 0.831 175.744 174.900 0.022 0.000 1.095 28 G CA 1.467 46.577 45.100 0.018 0.000 0.727 28 G HN 0.598 nan 8.290 nan 0.000 0.587 29 T N 0.306 114.861 114.554 0.002 0.000 2.939 29 T HA 0.028 4.378 4.350 -0.000 0.000 0.254 29 T C 2.229 176.908 174.700 -0.035 0.000 1.041 29 T CA 0.934 63.043 62.100 0.016 0.000 1.142 29 T CB -0.008 68.864 68.868 0.007 0.000 0.874 29 T HN 0.457 nan 8.240 nan 0.000 0.452 30 E N 1.262 121.431 120.200 -0.052 0.000 2.058 30 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 30 E C 2.294 178.858 176.600 -0.059 0.000 0.997 30 E CA 0.974 57.326 56.400 -0.080 0.000 0.801 30 E CB -0.695 28.950 29.700 -0.092 0.000 0.746 30 E HN 0.251 nan 8.360 nan 0.000 0.450 31 V N 2.531 122.433 119.914 -0.019 0.000 2.220 31 V HA -0.326 3.794 4.120 -0.000 0.000 0.250 31 V C 2.406 178.531 176.094 0.052 0.000 1.053 31 V CA 2.144 64.490 62.300 0.077 0.000 1.019 31 V CB -0.577 31.310 31.823 0.106 0.000 0.646 31 V HN 0.207 nan 8.190 nan 0.000 0.455 32 K N 0.480 120.818 120.400 -0.104 0.000 2.089 32 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 32 K C 2.453 178.835 176.600 -0.364 0.000 1.048 32 K CA 1.996 58.086 56.287 -0.328 0.000 0.926 32 K CB -0.867 31.197 32.500 -0.726 0.000 0.714 32 K HN 0.738 nan 8.250 nan 0.000 0.448 33 S N 0.815 116.335 115.700 -0.300 0.000 2.419 33 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 33 S C 2.108 176.643 174.600 -0.108 0.000 1.016 33 S CA 0.809 58.883 58.200 -0.210 0.000 0.974 33 S CB -0.379 62.728 63.200 -0.154 0.000 0.786 33 S HN 0.240 nan 8.310 nan 0.000 0.492 34 L N 0.507 121.713 121.223 -0.029 0.000 2.109 34 L HA 0.100 4.440 4.340 -0.000 0.000 0.207 34 L C 3.037 179.940 176.870 0.055 0.000 1.086 34 L CA 1.016 55.912 54.840 0.093 0.000 0.760 34 L CB -0.362 41.873 42.059 0.293 0.000 0.910 34 L HN 0.265 nan 8.230 nan 0.000 0.437 35 R N -0.045 120.397 120.500 -0.096 0.000 2.237 35 R HA -0.050 4.290 4.340 -0.000 0.000 0.219 35 R C 2.032 178.247 176.300 -0.142 0.000 1.080 35 R CA 1.015 56.957 56.100 -0.263 0.000 0.995 35 R CB -0.214 29.868 30.300 -0.364 0.000 0.875 35 R HN 0.308 nan 8.270 nan 0.000 0.462 36 A N 0.241 122.998 122.820 -0.104 0.000 2.220 36 A HA 0.237 4.557 4.320 -0.000 0.000 0.211 36 A C 1.235 178.807 177.584 -0.020 0.000 1.176 36 A CA 0.529 52.529 52.037 -0.061 0.000 0.834 36 A CB 0.178 19.139 19.000 -0.064 0.000 0.868 36 A HN 0.339 nan 8.150 nan 0.000 0.488 37 G N 0.387 109.184 108.800 -0.005 0.000 2.333 37 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.296 37 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.296 37 G C 0.401 175.321 174.900 0.033 0.000 1.059 37 G CA 0.510 45.630 45.100 0.034 0.000 1.050 37 G HN 0.338 nan 8.290 nan 0.000 0.508 38 K N -0.610 119.794 120.400 0.007 0.000 2.372 38 K HA 0.223 4.543 4.320 -0.000 0.000 0.200 38 K C 1.424 178.035 176.600 0.018 0.000 1.022 38 K CA 0.591 56.888 56.287 0.017 0.000 1.125 38 K CB 0.710 33.208 32.500 -0.004 0.000 0.855 38 K HN 0.860 nan 8.250 nan 0.000 0.524 39 V N -0.238 119.673 119.914 -0.005 0.000 2.953 39 V HA 0.348 4.468 4.120 -0.000 0.000 0.304 39 V C -0.094 176.038 176.094 0.063 0.000 1.073 39 V CA -0.843 61.442 62.300 -0.025 0.000 1.064 39 V CB 1.507 33.250 31.823 -0.134 0.000 1.047 39 V HN 0.127 nan 8.190 nan 0.000 0.478 40 D N 1.897 122.352 120.400 0.091 0.000 2.549 40 D HA 0.291 4.931 4.640 -0.000 0.000 0.251 40 D C 0.067 176.420 176.300 0.088 0.000 1.153 40 D CA -0.576 53.504 54.000 0.132 0.000 0.861 40 D CB 1.576 42.463 40.800 0.145 0.000 1.207 40 D HN 0.432 nan 8.370 nan 0.000 0.543 41 F N 1.535 121.505 119.950 0.033 0.000 2.494 41 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 41 F C 1.405 177.209 175.800 0.007 0.000 1.106 41 F CA 0.605 58.610 58.000 0.008 0.000 1.452 41 F CB -0.172 38.822 39.000 -0.009 0.000 1.085 41 F HN 0.253 nan 8.300 nan 0.000 0.569 42 T N 1.042 115.698 114.554 0.169 0.000 2.765 42 T HA 0.226 4.576 4.350 -0.000 0.000 0.275 42 T C 0.933 175.689 174.700 0.093 0.000 1.007 42 T CA 0.931 63.095 62.100 0.107 0.000 1.175 42 T CB -0.327 68.582 68.868 0.069 0.000 0.993 42 T HN 0.630 nan 8.240 nan 0.000 0.510 43 G N 3.392 112.257 108.800 0.108 0.000 2.385 43 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.294 43 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.294 43 G C 0.046 175.039 174.900 0.156 0.000 1.070 43 G CA -0.133 45.057 45.100 0.151 0.000 1.172 43 G HN 0.858 nan 8.290 nan 0.000 0.516 44 S N -0.503 115.276 115.700 0.132 0.000 2.600 44 S HA 0.959 5.429 4.470 -0.000 0.000 0.300 44 S C -0.361 174.302 174.600 0.106 0.000 1.087 44 S CA -0.329 57.839 58.200 -0.053 0.000 0.965 44 S CB 2.142 65.324 63.200 -0.029 0.000 1.089 44 S HN 1.419 nan 8.310 nan 0.000 0.496 45 F N -1.856 118.127 119.950 0.055 0.000 2.713 45 F HA 0.871 5.397 4.527 -0.000 0.000 0.311 45 F C -1.062 174.767 175.800 0.048 0.000 1.141 45 F CA -1.546 56.497 58.000 0.071 0.000 0.939 45 F CB 0.893 39.941 39.000 0.080 0.000 1.325 45 F HN 0.659 nan 8.300 nan 0.000 0.453 46 A N 2.039 125.003 122.820 0.241 0.000 2.310 46 A HA 0.863 5.183 4.320 -0.000 0.000 0.304 46 A C -0.775 176.905 177.584 0.161 0.000 1.231 46 A CA -0.796 51.302 52.037 0.102 0.000 0.799 46 A CB 0.818 19.830 19.000 0.019 0.000 1.162 46 A HN 0.763 nan 8.150 nan 0.000 0.486 47 R N 1.652 122.242 120.500 0.150 0.000 2.750 47 R HA 0.616 4.956 4.340 -0.000 0.000 0.281 47 R C -1.229 175.124 176.300 0.088 0.000 0.972 47 R CA -0.608 55.613 56.100 0.202 0.000 0.912 47 R CB 1.505 31.968 30.300 0.271 0.000 1.187 47 R HN 0.574 nan 8.270 nan 0.000 0.464 48 F N 0.595 120.622 119.950 0.128 0.000 2.373 48 F HA 0.126 4.653 4.527 -0.000 0.000 0.302 48 F C 1.600 177.438 175.800 0.063 0.000 1.247 48 F CA -0.087 58.004 58.000 0.151 0.000 1.169 48 F CB 0.439 39.491 39.000 0.086 0.000 1.309 48 F HN 0.590 nan 8.300 nan 0.000 0.537 49 E N 0.232 120.599 120.200 0.278 0.000 3.034 49 E HA 0.065 4.415 4.350 -0.000 0.000 0.237 49 E C 0.556 177.232 176.600 0.127 0.000 1.117 49 E CA 0.483 56.926 56.400 0.071 0.000 0.969 49 E CB -0.506 29.151 29.700 -0.071 0.000 2.998 49 E HN 0.467 nan 8.360 nan 0.000 0.581 50 D N -1.386 119.102 120.400 0.146 0.000 2.379 50 D HA 0.312 4.952 4.640 -0.000 0.000 0.208 50 D C 0.630 177.010 176.300 0.133 0.000 1.065 50 D CA 0.927 54.990 54.000 0.106 0.000 0.848 50 D CB 0.887 41.733 40.800 0.078 0.000 0.949 50 D HN 0.374 nan 8.370 nan 0.000 0.509 51 G N -0.348 108.589 108.800 0.228 0.000 3.609 51 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.219 51 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.219 51 G C -0.058 175.043 174.900 0.335 0.000 0.951 51 G CA -0.606 44.654 45.100 0.267 0.000 0.867 51 G HN 0.205 nan 8.290 nan 0.000 0.478 52 E N 0.822 121.169 120.200 0.246 0.000 2.360 52 E HA 0.416 4.766 4.350 -0.000 0.000 0.269 52 E C -0.692 175.957 176.600 0.082 0.000 1.022 52 E CA -0.364 56.080 56.400 0.073 0.000 0.887 52 E CB 2.123 31.825 29.700 0.003 0.000 0.990 52 E HN 0.232 nan 8.360 nan 0.000 0.426 53 L N 4.150 125.158 121.223 -0.358 0.000 2.325 53 L HA 0.358 4.698 4.340 -0.000 0.000 0.279 53 L C -1.414 175.217 176.870 -0.397 0.000 1.054 53 L CA -0.158 54.361 54.840 -0.535 0.000 0.804 53 L CB 0.372 41.892 42.059 -0.900 0.000 1.200 53 L HN 0.362 nan 8.230 nan 0.000 0.436 54 Y N 3.337 123.453 120.300 -0.307 0.000 2.669 54 Y HA 0.548 5.098 4.550 -0.000 0.000 0.335 54 Y C -0.916 174.867 175.900 -0.195 0.000 1.116 54 Y CA -1.236 56.740 58.100 -0.207 0.000 1.081 54 Y CB 1.414 39.787 38.460 -0.145 0.000 1.297 54 Y HN 0.520 nan 8.280 nan 0.000 0.484 55 L N 1.756 122.969 121.223 -0.016 0.000 2.277 55 L HA 0.462 4.802 4.340 -0.000 0.000 0.284 55 L C 0.425 177.180 176.870 -0.192 0.000 1.028 55 L CA 0.036 54.790 54.840 -0.144 0.000 0.835 55 L CB 0.742 42.699 42.059 -0.171 0.000 1.215 55 L HN 0.742 nan 8.230 nan 0.000 0.425 56 E N 3.282 123.278 120.200 -0.341 0.000 2.358 56 E HA 0.037 4.387 4.350 -0.000 0.000 0.195 56 E C 0.000 176.353 176.600 -0.413 0.000 1.010 56 E CA 0.178 56.383 56.400 -0.326 0.000 0.856 56 E CB 0.201 29.821 29.700 -0.133 0.000 0.795 56 E HN 0.544 nan 8.360 nan 0.000 0.504 57 N N 0.417 118.748 118.700 -0.614 0.000 2.493 57 N HA 0.332 5.072 4.740 -0.000 0.000 0.279 57 N C -2.189 173.153 175.510 -0.280 0.000 1.082 57 N CA -0.378 52.450 53.050 -0.370 0.000 0.963 57 N CB 2.075 40.374 38.487 -0.313 0.000 1.627 57 N HN -0.011 nan 8.380 nan 0.000 0.499 58 L N 3.364 124.499 121.223 -0.146 0.000 3.077 58 L HA 0.350 4.690 4.340 -0.000 0.000 0.254 58 L C -2.170 174.690 176.870 -0.016 0.000 0.959 58 L CA -0.535 54.234 54.840 -0.118 0.000 1.030 58 L CB 0.867 42.788 42.059 -0.231 0.000 1.679 58 L HN 0.506 nan 8.230 nan 0.000 0.468 59 Y N 5.736 125.956 120.300 -0.134 0.000 2.336 59 Y HA 0.718 5.268 4.550 -0.000 0.000 0.335 59 Y C -0.094 175.740 175.900 -0.111 0.000 1.046 59 Y CA -0.475 57.568 58.100 -0.095 0.000 1.198 59 Y CB 0.788 39.215 38.460 -0.055 0.000 1.182 59 Y HN 0.475 nan 8.280 nan 0.000 0.502 60 I N 6.376 126.689 120.570 -0.428 0.000 2.867 60 I HA 0.298 4.468 4.170 -0.000 0.000 0.282 60 I C -0.098 175.735 176.117 -0.473 0.000 1.437 60 I CA -0.662 60.408 61.300 -0.384 0.000 0.918 60 I CB 0.397 38.256 38.000 -0.234 0.000 1.612 60 I HN 0.738 nan 8.210 nan 0.000 0.592 61 A N 4.598 126.970 122.820 -0.747 0.000 2.561 61 A HA 0.329 4.649 4.320 -0.000 0.000 0.234 61 A C -2.342 175.121 177.584 -0.201 0.000 1.055 61 A CA -0.324 51.394 52.037 -0.531 0.000 0.756 61 A CB -0.487 18.237 19.000 -0.459 0.000 0.986 61 A HN 0.272 nan 8.150 nan 0.000 0.505 62 P HA 0.114 nan 4.420 nan 0.000 0.272 62 P C 0.102 177.498 177.300 0.159 0.000 1.230 62 P CA -0.125 63.004 63.100 0.049 0.000 0.788 62 P CB 0.239 31.995 31.700 0.093 0.000 0.949 69 A N 4.268 126.941 122.820 -0.246 0.000 2.415 69 A HA 0.636 4.956 4.320 -0.000 0.000 0.309 69 A C -0.242 177.169 177.584 -0.289 0.000 1.356 69 A CA 0.339 52.238 52.037 -0.229 0.000 0.998 69 A CB -0.387 18.492 19.000 -0.201 0.000 1.145 69 A HN 0.736 nan 8.150 nan 0.000 0.545 70 N N 0.169 118.785 118.700 -0.141 0.000 3.635 70 N HA 0.566 5.306 4.740 -0.000 0.000 0.347 70 N C -0.731 174.749 175.510 -0.049 0.000 1.596 70 N CA 0.513 53.499 53.050 -0.107 0.000 0.778 70 N CB 1.183 39.614 38.487 -0.094 0.000 2.436 70 N HN 0.849 nan 8.380 nan 0.000 0.569 71 V N -1.988 117.905 119.914 -0.034 0.000 3.119 71 V HA 0.668 4.788 4.120 -0.000 0.000 0.311 71 V C -1.277 174.812 176.094 -0.009 0.000 1.259 71 V CA -0.780 61.507 62.300 -0.023 0.000 1.067 71 V CB 1.429 33.232 31.823 -0.034 0.000 1.123 71 V HN 0.601 nan 8.190 nan 0.000 0.463 72 D N 1.607 122.004 120.400 -0.006 0.000 2.390 72 D HA 0.248 4.888 4.640 -0.000 0.000 0.249 72 D C -2.067 174.233 176.300 0.000 0.000 1.144 72 D CA -0.941 53.066 54.000 0.011 0.000 0.880 72 D CB 1.594 42.402 40.800 0.013 0.000 1.182 72 D HN 0.446 nan 8.370 nan 0.000 0.451 73 P HA -0.025 nan 4.420 nan 0.000 0.226 73 P C 0.633 177.968 177.300 0.058 0.000 1.153 73 P CA 0.752 63.846 63.100 -0.009 0.000 0.777 73 P CB 0.364 32.128 31.700 0.107 0.000 0.794 74 R N -0.396 120.151 120.500 0.079 0.000 2.903 74 R HA 0.200 4.540 4.340 -0.000 0.000 0.363 74 R C -0.137 176.155 176.300 -0.013 0.000 1.161 74 R CA -0.357 55.772 56.100 0.048 0.000 1.109 74 R CB 0.059 30.400 30.300 0.068 0.000 1.399 74 R HN -0.090 nan 8.270 nan 0.000 0.587 75 R N 1.336 121.816 120.500 -0.033 0.000 2.531 75 R HA 0.130 4.470 4.340 -0.000 0.000 0.273 75 R C -0.023 176.244 176.300 -0.055 0.000 1.070 75 R CA -0.455 55.622 56.100 -0.039 0.000 1.112 75 R CB 0.612 30.892 30.300 -0.034 0.000 1.049 75 R HN 0.252 nan 8.270 nan 0.000 0.508 76 K N 1.508 121.888 120.400 -0.033 0.000 2.298 76 K HA 0.343 4.663 4.320 -0.000 0.000 0.280 76 K C -0.594 176.024 176.600 0.030 0.000 1.032 76 K CA -0.235 56.048 56.287 -0.006 0.000 0.958 76 K CB 0.844 33.346 32.500 0.003 0.000 0.978 76 K HN 0.278 nan 8.250 nan 0.000 0.472 77 R N 2.226 122.739 120.500 0.020 0.000 2.561 77 R HA 0.247 4.587 4.340 -0.000 0.000 0.297 77 R C -0.929 175.302 176.300 -0.115 0.000 0.969 77 R CA -0.813 55.259 56.100 -0.046 0.000 0.879 77 R CB 1.906 32.137 30.300 -0.114 0.000 1.178 77 R HN 0.563 nan 8.270 nan 0.000 0.445 78 K N 2.422 122.680 120.400 -0.237 0.000 2.326 78 K HA 0.215 4.535 4.320 -0.000 0.000 0.275 78 K C -0.392 175.954 176.600 -0.423 0.000 1.018 78 K CA 0.019 55.962 56.287 -0.573 0.000 0.962 78 K CB 0.655 32.846 32.500 -0.515 0.000 0.953 78 K HN 0.307 nan 8.250 nan 0.000 0.475 79 L N 3.906 124.840 121.223 -0.483 0.000 2.322 79 L HA 0.296 4.636 4.340 -0.000 0.000 0.281 79 L C -0.845 175.831 176.870 -0.325 0.000 1.014 79 L CA -1.131 53.502 54.840 -0.344 0.000 0.815 79 L CB 1.070 42.946 42.059 -0.304 0.000 1.247 79 L HN 0.308 nan 8.230 nan 0.000 0.421 80 L N 4.852 125.913 121.223 -0.271 0.000 2.350 80 L HA 0.570 4.910 4.340 -0.000 0.000 0.275 80 L C -0.360 176.366 176.870 -0.240 0.000 1.099 80 L CA 0.166 54.852 54.840 -0.256 0.000 0.808 80 L CB 0.959 42.868 42.059 -0.249 0.000 1.149 80 L HN 0.429 nan 8.230 nan 0.000 0.442 81 L N 2.321 123.391 121.223 -0.256 0.000 2.902 81 L HA 0.216 4.556 4.340 -0.000 0.000 0.261 81 L C -0.699 176.024 176.870 -0.245 0.000 0.928 81 L CA -0.746 53.952 54.840 -0.237 0.000 1.024 81 L CB 1.401 43.334 42.059 -0.209 0.000 1.629 81 L HN 0.606 nan 8.230 nan 0.000 0.478 82 H N 3.696 122.672 119.070 -0.156 0.000 3.107 82 H HA -0.031 4.525 4.556 -0.000 0.000 0.342 82 H C 0.523 175.732 175.328 -0.199 0.000 1.076 82 H CA 0.716 56.683 56.048 -0.134 0.000 1.356 82 H CB 0.963 30.708 29.762 -0.030 0.000 1.281 82 H HN 0.526 nan 8.280 nan 0.000 0.604 83 K N 1.326 121.765 120.400 0.064 0.000 2.074 83 K HA -0.205 4.115 4.320 -0.000 0.000 0.209 83 K C 1.931 178.550 176.600 0.032 0.000 1.048 83 K CA 1.776 58.090 56.287 0.045 0.000 0.926 83 K CB -0.271 32.286 32.500 0.095 0.000 0.713 83 K HN 0.723 nan 8.250 nan 0.000 0.444 84 H N 0.926 120.035 119.070 0.064 0.000 2.333 84 H HA 0.021 4.577 4.556 -0.000 0.000 0.302 84 H C 1.539 176.888 175.328 0.035 0.000 1.075 84 H CA 0.948 57.022 56.048 0.043 0.000 1.348 84 H CB -0.409 29.376 29.762 0.038 0.000 1.393 84 H HN 0.272 nan 8.280 nan 0.000 0.509 85 E N 1.041 120.739 120.200 -0.835 0.000 2.086 85 E HA -0.175 4.175 4.350 -0.000 0.000 0.200 85 E C 2.514 178.973 176.600 -0.235 0.000 1.012 85 E CA 1.889 58.013 56.400 -0.459 0.000 0.812 85 E CB -0.134 29.287 29.700 -0.465 0.000 0.743 85 E HN 0.439 nan 8.360 nan 0.000 0.453 86 L N 0.157 121.290 121.223 -0.150 0.000 2.095 86 L HA -0.025 4.315 4.340 -0.000 0.000 0.204 86 L C 2.333 179.219 176.870 0.026 0.000 1.080 86 L CA 1.044 55.901 54.840 0.029 0.000 0.759 86 L CB -0.462 41.656 42.059 0.097 0.000 0.914 86 L HN -0.117 nan 8.230 nan 0.000 0.439 87 R N 0.310 120.810 120.500 -0.001 0.000 2.285 87 R HA -0.069 4.270 4.340 -0.000 0.000 0.213 87 R C 2.166 178.465 176.300 -0.002 0.000 1.068 87 R CA 0.656 56.758 56.100 0.003 0.000 1.004 87 R CB -0.189 30.130 30.300 0.032 0.000 0.873 87 R HN 0.276 nan 8.270 nan 0.000 0.467 88 R N 0.892 121.392 120.500 0.001 0.000 2.167 88 R HA 0.025 4.365 4.340 -0.000 0.000 0.201 88 R C 1.893 178.190 176.300 -0.005 0.000 1.024 88 R CA 0.658 56.769 56.100 0.019 0.000 1.053 88 R CB -0.131 30.212 30.300 0.071 0.000 0.987 88 R HN 0.211 nan 8.270 nan 0.000 0.493 89 L N 0.145 121.353 121.223 -0.025 0.000 2.628 89 L HA 0.315 4.655 4.340 -0.000 0.000 0.229 89 L C 0.887 177.701 176.870 -0.093 0.000 1.137 89 L CA 0.112 54.943 54.840 -0.016 0.000 0.909 89 L CB -0.233 41.825 42.059 -0.002 0.000 1.137 89 L HN 0.010 nan 8.230 nan 0.000 0.470 90 L N -0.397 120.720 121.223 -0.176 0.000 2.189 90 L HA 0.053 4.393 4.340 -0.000 0.000 0.214 90 L C 1.748 178.366 176.870 -0.420 0.000 1.097 90 L CA 1.547 56.115 54.840 -0.455 0.000 0.764 90 L CB -2.073 39.806 42.059 -0.299 0.000 0.900 90 L HN 0.239 nan 8.230 nan 0.000 0.436 91 G N -1.115 107.561 108.800 -0.207 0.000 3.820 91 G HA2 0.194 4.153 3.960 -0.000 0.000 0.293 91 G HA3 0.194 4.153 3.960 -0.000 0.000 0.293 91 G C 1.114 175.962 174.900 -0.086 0.000 1.152 91 G CA -0.368 44.645 45.100 -0.146 0.000 0.921 91 G HN 0.151 nan 8.290 nan 0.000 0.544 92 K N -0.205 120.149 120.400 -0.076 0.000 2.225 92 K HA 0.075 4.395 4.320 -0.000 0.000 0.204 92 K C 2.303 178.915 176.600 0.019 0.000 1.047 92 K CA 0.436 56.720 56.287 -0.004 0.000 0.970 92 K CB -0.351 32.174 32.500 0.043 0.000 0.939 92 K HN 0.167 nan 8.250 nan 0.000 0.472 93 V N 2.778 122.720 119.914 0.047 0.000 2.982 93 V HA -0.142 3.978 4.120 -0.000 0.000 0.265 93 V C 1.506 177.619 176.094 0.032 0.000 1.122 93 V CA 1.555 63.907 62.300 0.088 0.000 1.143 93 V CB -0.582 31.357 31.823 0.193 0.000 0.726 93 V HN 0.282 nan 8.190 nan 0.000 0.507 94 E N -0.663 119.530 120.200 -0.013 0.000 2.489 94 E HA 0.067 4.417 4.350 -0.000 0.000 0.204 94 E C 1.005 177.591 176.600 -0.024 0.000 1.006 94 E CA -0.166 56.218 56.400 -0.026 0.000 0.936 94 E CB 0.235 29.901 29.700 -0.057 0.000 1.002 94 E HN 0.610 nan 8.360 nan 0.000 0.488 95 Q N 2.594 122.383 119.800 -0.018 0.000 2.800 95 Q HA -0.019 4.320 4.340 -0.000 0.000 0.261 95 Q C -0.414 175.579 176.000 -0.011 0.000 1.093 95 Q CA 0.013 55.808 55.803 -0.014 0.000 0.943 95 Q CB -0.470 28.264 28.738 -0.007 0.000 1.591 95 Q HN 0.104 nan 8.270 nan 0.000 0.429 96 K N -1.307 119.085 120.400 -0.014 0.000 4.430 96 K HA -0.290 4.030 4.320 -0.000 0.000 0.283 96 K C 0.283 176.874 176.600 -0.015 0.000 0.845 96 K CA 1.151 57.429 56.287 -0.014 0.000 0.819 96 K CB -2.238 30.253 32.500 -0.015 0.000 1.735 96 K HN 0.621 nan 8.250 nan 0.000 0.429 97 G N 0.803 109.595 108.800 -0.014 0.000 3.180 97 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.197 97 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.197 97 G C 0.033 174.920 174.900 -0.022 0.000 1.149 97 G CA -0.281 44.806 45.100 -0.022 0.000 0.847 97 G HN 0.563 nan 8.290 nan 0.000 0.469 98 L N 3.590 124.808 121.223 -0.009 0.000 2.584 98 L HA 0.462 4.802 4.340 -0.000 0.000 0.272 98 L C 0.646 177.540 176.870 0.039 0.000 1.195 98 L CA 0.569 55.412 54.840 0.005 0.000 0.920 98 L CB 0.543 42.616 42.059 0.024 0.000 1.173 98 L HN 0.419 nan 8.230 nan 0.000 0.489 99 T N 4.976 119.558 114.554 0.046 0.000 2.912 99 T HA 0.392 4.742 4.350 -0.000 0.000 0.280 99 T C -0.225 174.579 174.700 0.173 0.000 0.989 99 T CA -0.851 61.319 62.100 0.117 0.000 0.995 99 T CB 1.736 70.696 68.868 0.153 0.000 1.077 99 T HN 0.338 nan 8.240 nan 0.000 0.531 100 L N 2.690 124.042 121.223 0.215 0.000 2.435 100 L HA 0.449 4.789 4.340 -0.000 0.000 0.253 100 L C -0.437 176.570 176.870 0.228 0.000 1.087 100 L CA -0.462 54.507 54.840 0.215 0.000 0.950 100 L CB 0.561 42.743 42.059 0.205 0.000 1.304 100 L HN 0.508 nan 8.230 nan 0.000 0.453 101 V N 6.253 126.313 119.914 0.243 0.000 2.439 101 V HA 0.507 4.627 4.120 -0.000 0.000 0.282 101 V C -2.062 174.130 176.094 0.163 0.000 1.039 101 V CA -1.926 60.508 62.300 0.224 0.000 0.913 101 V CB 2.059 34.045 31.823 0.271 0.000 0.983 101 V HN 0.464 nan 8.190 nan 0.000 0.460 102 P HA 0.175 nan 4.420 nan 0.000 0.263 102 P C 0.697 178.094 177.300 0.162 0.000 1.247 102 P CA 0.274 63.508 63.100 0.224 0.000 0.876 102 P CB 0.300 32.197 31.700 0.329 0.000 0.928 103 L N 3.146 124.409 121.223 0.066 0.000 2.201 103 L HA -0.020 4.320 4.340 -0.000 0.000 0.212 103 L C 1.113 177.866 176.870 -0.194 0.000 1.105 103 L CA 1.162 55.966 54.840 -0.061 0.000 0.775 103 L CB -0.644 41.417 42.059 0.005 0.000 0.913 103 L HN 0.436 nan 8.230 nan 0.000 0.440 104 K N -0.313 120.061 120.400 -0.043 0.000 3.120 104 K HA 0.320 4.640 4.320 -0.000 0.000 0.337 104 K C -1.352 175.404 176.600 0.259 0.000 1.147 104 K CA -0.865 55.426 56.287 0.007 0.000 0.901 104 K CB 0.435 32.923 32.500 -0.020 0.000 1.386 104 K HN -0.041 nan 8.250 nan 0.000 0.391 105 I N -0.874 119.913 120.570 0.361 0.000 2.892 105 I HA 0.879 5.049 4.170 -0.000 0.000 0.306 105 I C -1.260 174.980 176.117 0.206 0.000 1.078 105 I CA -0.380 60.971 61.300 0.086 0.000 1.032 105 I CB 1.975 40.004 38.000 0.050 0.000 1.229 105 I HN 0.799 nan 8.210 nan 0.000 0.435 106 Y N 1.420 121.785 120.300 0.109 0.000 2.818 106 Y HA 0.675 5.226 4.550 0.000 0.000 0.341 106 Y C -2.250 173.746 175.900 0.159 0.000 1.283 106 Y CA -1.962 56.260 58.100 0.204 0.000 1.075 106 Y CB 0.301 38.851 38.460 0.149 0.000 1.370 106 Y HN 0.459 nan 8.280 nan 0.000 0.448 107 F N 3.222 123.391 119.950 0.365 0.000 2.426 107 F HA 0.395 4.922 4.527 0.000 0.000 0.348 107 F C 0.502 176.481 175.800 0.298 0.000 1.124 107 F CA -1.217 56.927 58.000 0.239 0.000 1.008 107 F CB 0.924 39.995 39.000 0.118 0.000 1.139 107 F HN 0.686 nan 8.300 nan 0.000 0.452 108 N N 2.364 121.304 118.700 0.400 0.000 2.231 108 N HA -0.137 4.603 4.740 -0.000 0.000 0.235 108 N C 0.851 176.471 175.510 0.183 0.000 1.322 108 N CA 0.411 53.645 53.050 0.306 0.000 0.855 108 N CB 0.054 38.690 38.487 0.249 0.000 1.029 108 N HN 0.758 nan 8.380 nan 0.000 0.447 109 E N -1.753 118.519 120.200 0.120 0.000 2.371 109 E HA -0.026 4.324 4.350 -0.000 0.000 0.194 109 E C 1.187 177.819 176.600 0.053 0.000 1.012 109 E CA 0.307 56.748 56.400 0.067 0.000 0.860 109 E CB -0.103 29.624 29.700 0.045 0.000 0.811 109 E HN 0.477 nan 8.360 nan 0.000 0.502 110 R N -0.026 120.518 120.500 0.072 0.000 2.356 110 R HA 0.128 4.468 4.340 -0.000 0.000 0.234 110 R C 1.042 177.289 176.300 -0.088 0.000 0.929 110 R CA 0.659 56.771 56.100 0.020 0.000 1.084 110 R CB 0.163 30.524 30.300 0.103 0.000 1.105 110 R HN 0.420 nan 8.270 nan 0.000 0.515 111 G N -0.192 108.612 108.800 0.008 0.000 2.377 111 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.250 111 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.250 111 G C 0.032 175.010 174.900 0.131 0.000 1.039 111 G CA 0.338 45.450 45.100 0.020 0.000 0.625 111 G HN 0.416 nan 8.290 nan 0.000 0.526 112 Y N 1.777 122.130 120.300 0.088 0.000 2.359 112 Y HA 0.478 5.028 4.550 -0.000 0.000 0.330 112 Y C 1.129 176.909 175.900 -0.199 0.000 1.143 112 Y CA -0.401 57.681 58.100 -0.029 0.000 1.318 112 Y CB 0.960 39.387 38.460 -0.055 0.000 1.234 112 Y HN 0.446 nan 8.280 nan 0.000 0.522 113 A N 5.163 127.741 122.820 -0.403 0.000 2.454 113 A HA 0.293 4.612 4.320 -0.000 0.000 0.260 113 A C -0.225 177.084 177.584 -0.459 0.000 1.106 113 A CA -0.513 50.978 52.037 -0.910 0.000 0.780 113 A CB 0.046 18.171 19.000 -1.458 0.000 1.044 113 A HN 0.586 nan 8.150 nan 0.000 0.498 114 K N 1.948 122.084 120.400 -0.441 0.000 2.324 114 K HA 0.512 4.832 4.320 -0.000 0.000 0.253 114 K C -0.929 175.315 176.600 -0.594 0.000 0.932 114 K CA -0.600 55.435 56.287 -0.420 0.000 0.799 114 K CB 2.151 34.474 32.500 -0.295 0.000 1.154 114 K HN 0.476 nan 8.250 nan 0.000 0.425 115 V N 3.066 122.748 119.914 -0.385 0.000 2.837 115 V HA 0.474 4.594 4.120 -0.000 0.000 0.310 115 V C -0.794 175.171 176.094 -0.216 0.000 1.059 115 V CA -0.890 61.234 62.300 -0.293 0.000 1.004 115 V CB 1.697 33.414 31.823 -0.176 0.000 1.045 115 V HN 0.620 nan 8.190 nan 0.000 0.465 116 L N 4.795 125.962 121.223 -0.094 0.000 2.334 116 L HA 0.763 5.103 4.340 -0.000 0.000 0.273 116 L C -0.930 175.981 176.870 0.069 0.000 1.013 116 L CA 0.014 54.862 54.840 0.012 0.000 0.816 116 L CB 1.709 43.815 42.059 0.079 0.000 1.278 116 L HN 0.669 nan 8.230 nan 0.000 0.431 117 L N 2.467 123.753 121.223 0.104 0.000 2.415 117 L HA 0.973 5.313 4.340 -0.000 0.000 0.256 117 L C -0.342 176.626 176.870 0.164 0.000 1.010 117 L CA -0.416 54.504 54.840 0.134 0.000 0.826 117 L CB 2.323 44.462 42.059 0.133 0.000 1.405 117 L HN 0.653 nan 8.230 nan 0.000 0.410 118 G N 0.625 109.528 108.800 0.171 0.000 2.759 118 G HA2 0.562 4.522 3.960 -0.000 0.000 0.297 118 G HA3 0.562 4.522 3.960 -0.000 0.000 0.297 118 G C -1.485 173.521 174.900 0.177 0.000 1.434 118 G CA -0.798 44.399 45.100 0.162 0.000 0.980 118 G HN 0.437 nan 8.290 nan 0.000 0.531 119 L N 1.542 122.865 121.223 0.167 0.000 2.562 119 L HA 0.391 4.731 4.340 -0.000 0.000 0.271 119 L C 1.096 178.027 176.870 0.102 0.000 1.167 119 L CA 0.033 54.957 54.840 0.140 0.000 0.917 119 L CB 0.372 42.506 42.059 0.126 0.000 1.187 119 L HN 0.665 nan 8.230 nan 0.000 0.482 120 A N 4.702 127.577 122.820 0.092 0.000 2.269 120 A HA 0.798 5.118 4.320 -0.000 0.000 0.327 120 A C 0.718 178.229 177.584 -0.122 0.000 1.112 120 A CA -0.525 51.517 52.037 0.008 0.000 0.865 120 A CB 1.331 20.378 19.000 0.077 0.000 1.227 120 A HN 0.819 nan 8.150 nan 0.000 0.498 121 R N -0.188 120.146 120.500 -0.276 0.000 2.729 121 R HA 0.133 4.473 4.340 -0.000 0.000 0.215 121 R C 1.479 177.561 176.300 -0.363 0.000 0.970 121 R CA 0.562 56.520 56.100 -0.237 0.000 1.196 121 R CB -0.249 29.981 30.300 -0.118 0.000 1.670 121 R HN 1.079 nan 8.270 nan 0.000 0.575 122 G N 3.132 111.589 108.800 -0.572 0.000 3.304 122 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.859 122 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.859 122 G C 0.202 174.969 174.900 -0.221 0.000 0.958 122 G CA 0.797 45.599 45.100 -0.497 0.000 0.765 122 G HN 0.234 nan 8.290 nan 0.000 1.149 123 K N 0.000 120.330 120.400 -0.116 0.000 2.780 123 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 123 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 123 K CB 0.000 32.545 32.500 0.075 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543