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 3ohd_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKT 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 0.000 177.605 177.584 0.035 0.000 1.274 2 A CA 0.000 52.054 52.037 0.028 0.000 0.836 2 A CB 0.000 19.014 19.000 0.023 0.000 0.831 3 R N 1.185 121.705 120.500 0.032 0.000 2.540 3 R HA 0.090 4.430 4.340 -0.000 0.000 0.317 3 R C 0.640 176.963 176.300 0.039 0.000 1.233 3 R CA -0.123 55.999 56.100 0.037 0.000 1.003 3 R CB -0.310 30.008 30.300 0.030 0.000 1.034 3 R HN 0.578 nan 8.270 nan 0.000 0.483 4 I N 1.320 121.919 120.570 0.049 0.000 2.188 4 I HA -0.108 4.062 4.170 -0.000 0.000 0.237 4 I C 1.640 177.791 176.117 0.058 0.000 1.073 4 I CA 1.162 62.493 61.300 0.053 0.000 1.359 4 I CB -1.172 36.865 38.000 0.062 0.000 1.083 4 I HN 0.468 nan 8.210 nan 0.000 0.412 5 A N 0.501 123.364 122.820 0.072 0.000 2.710 5 A HA 0.528 4.848 4.320 -0.000 0.000 0.253 5 A C 1.739 179.357 177.584 0.057 0.000 1.658 5 A CA 0.330 52.413 52.037 0.076 0.000 0.851 5 A CB -1.102 17.958 19.000 0.100 0.000 1.658 5 A HN 0.339 nan 8.150 nan 0.000 0.585 6 G N -1.389 107.444 108.800 0.056 0.000 2.701 6 G HA2 0.039 3.999 3.960 -0.000 0.000 0.215 6 G HA3 0.039 3.999 3.960 -0.000 0.000 0.215 6 G C 0.470 175.391 174.900 0.035 0.000 1.297 6 G CA 1.716 46.840 45.100 0.039 0.000 0.807 6 G HN 1.020 nan 8.290 nan 0.000 0.608 7 V N 1.070 121.005 119.914 0.035 0.000 2.759 7 V HA 0.367 4.487 4.120 -0.000 0.000 0.342 7 V C -0.659 175.460 176.094 0.040 0.000 1.228 7 V CA -0.191 62.127 62.300 0.031 0.000 1.302 7 V CB 0.202 32.036 31.823 0.019 0.000 1.496 7 V HN 0.360 nan 8.190 nan 0.000 0.628 8 E N 1.412 121.645 120.200 0.055 0.000 2.241 8 E HA 0.658 5.008 4.350 -0.000 0.000 0.263 8 E C -1.478 175.168 176.600 0.077 0.000 0.882 8 E CA -0.703 55.740 56.400 0.072 0.000 0.769 8 E CB 2.854 32.611 29.700 0.095 0.000 1.185 8 E HN 0.280 nan 8.360 nan 0.000 0.415 9 I N 4.308 124.925 120.570 0.080 0.000 2.439 9 I HA 0.277 4.447 4.170 -0.000 0.000 0.283 9 I C -2.280 173.900 176.117 0.104 0.000 1.023 9 I CA -1.842 59.504 61.300 0.077 0.000 1.100 9 I CB 1.332 39.365 38.000 0.055 0.000 1.238 9 I HN 0.296 nan 8.210 nan 0.000 0.445 10 P HA 0.621 nan 4.420 nan 0.000 0.286 10 P C -0.875 176.472 177.300 0.078 0.000 1.261 10 P CA -0.742 62.432 63.100 0.124 0.000 0.821 10 P CB 1.581 33.317 31.700 0.060 0.000 1.013 11 R N 0.914 121.464 120.500 0.084 0.000 2.799 11 R HA 0.297 4.637 4.340 -0.000 0.000 0.270 11 R C 0.080 176.408 176.300 0.047 0.000 1.010 11 R CA -0.902 55.232 56.100 0.056 0.000 0.916 11 R CB 0.922 31.255 30.300 0.055 0.000 1.228 11 R HN 0.347 nan 8.270 nan 0.000 0.469 12 N N 0.963 119.681 118.700 0.032 0.000 2.639 12 N HA -0.225 4.515 4.740 -0.000 0.000 0.247 12 N C -1.124 174.399 175.510 0.021 0.000 1.113 12 N CA 1.527 54.592 53.050 0.025 0.000 0.740 12 N CB -0.674 37.830 38.487 0.028 0.000 1.032 12 N HN 0.419 nan 8.380 nan 0.000 0.547 13 K N 0.206 120.613 120.400 0.011 0.000 2.469 13 K HA 0.309 4.629 4.320 -0.000 0.000 0.254 13 K C -0.141 176.443 176.600 -0.027 0.000 0.939 13 K CA -0.929 55.354 56.287 -0.007 0.000 0.812 13 K CB 2.250 34.742 32.500 -0.013 0.000 1.301 13 K HN 0.142 nan 8.250 nan 0.000 0.433 14 R N 0.938 121.420 120.500 -0.029 0.000 2.537 14 R HA -0.028 4.312 4.340 -0.000 0.000 0.281 14 R C 1.072 177.344 176.300 -0.046 0.000 0.988 14 R CA -0.165 55.918 56.100 -0.029 0.000 1.077 14 R CB -0.293 29.994 30.300 -0.023 0.000 0.932 14 R HN 0.530 nan 8.270 nan 0.000 0.409 15 V N -0.207 119.688 119.914 -0.032 0.000 2.546 15 V HA -0.297 3.823 4.120 -0.000 0.000 0.254 15 V C 1.637 177.709 176.094 -0.036 0.000 1.076 15 V CA 1.956 64.238 62.300 -0.031 0.000 1.087 15 V CB -0.849 30.968 31.823 -0.010 0.000 0.674 15 V HN 0.951 nan 8.190 nan 0.000 0.470 16 D N 1.067 121.447 120.400 -0.033 0.000 2.218 16 D HA -0.138 4.502 4.640 -0.000 0.000 0.204 16 D C 1.765 178.032 176.300 -0.055 0.000 0.976 16 D CA 1.810 55.794 54.000 -0.028 0.000 0.853 16 D CB -0.320 40.468 40.800 -0.020 0.000 0.939 16 D HN 0.534 nan 8.370 nan 0.000 0.481 17 V N -0.077 119.776 119.914 -0.102 0.000 3.635 17 V HA 0.293 4.413 4.120 -0.000 0.000 0.266 17 V C 2.459 178.344 176.094 -0.348 0.000 1.316 17 V CA 0.451 62.645 62.300 -0.176 0.000 1.060 17 V CB 0.384 32.113 31.823 -0.157 0.000 0.820 17 V HN 0.280 nan 8.190 nan 0.000 0.447 18 A N 0.522 123.172 122.820 -0.283 0.000 1.930 18 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 18 A C 2.024 179.481 177.584 -0.211 0.000 1.175 18 A CA 1.276 53.117 52.037 -0.328 0.000 0.627 18 A CB -0.360 18.556 19.000 -0.140 0.000 0.815 18 A HN 0.359 nan 8.150 nan 0.000 0.443 19 L N 0.210 121.372 121.223 -0.101 0.000 2.362 19 L HA -0.108 4.232 4.340 -0.000 0.000 0.219 19 L C 2.418 179.282 176.870 -0.010 0.000 1.134 19 L CA 1.955 56.789 54.840 -0.009 0.000 0.807 19 L CB -1.892 40.190 42.059 0.039 0.000 0.927 19 L HN 0.384 nan 8.230 nan 0.000 0.447 20 T N -1.208 113.289 114.554 -0.096 0.000 2.746 20 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 20 T C 1.550 176.317 174.700 0.112 0.000 1.039 20 T CA 1.073 63.151 62.100 -0.038 0.000 1.142 20 T CB -0.400 68.411 68.868 -0.094 0.000 0.866 20 T HN 0.352 nan 8.240 nan 0.000 0.444 21 Y N 1.095 121.414 120.300 0.032 0.000 2.621 21 Y HA 0.168 4.718 4.550 -0.000 0.000 0.330 21 Y C 0.659 176.593 175.900 0.057 0.000 1.219 21 Y CA -0.654 57.469 58.100 0.039 0.000 1.286 21 Y CB -0.814 37.668 38.460 0.037 0.000 1.053 21 Y HN 0.223 nan 8.280 nan 0.000 0.498 22 I N -0.908 119.777 120.570 0.192 0.000 2.498 22 I HA 0.055 4.225 4.170 -0.000 0.000 0.301 22 I C -0.480 175.725 176.117 0.147 0.000 0.984 22 I CA -1.121 60.276 61.300 0.162 0.000 1.204 22 I CB 1.046 39.128 38.000 0.136 0.000 1.362 22 I HN -0.076 nan 8.210 nan 0.000 0.471 23 Y N 3.963 124.291 120.300 0.048 0.000 2.636 23 Y HA 0.475 5.025 4.550 0.000 0.000 0.341 23 Y C 0.784 176.681 175.900 -0.004 0.000 1.169 23 Y CA 0.237 58.348 58.100 0.018 0.000 1.498 23 Y CB 0.003 38.472 38.460 0.016 0.000 1.362 23 Y HN 0.751 nan 8.280 nan 0.000 0.494 24 G N 3.963 112.648 108.800 -0.191 0.000 2.870 24 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.216 24 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.216 24 G C -0.877 173.856 174.900 -0.279 0.000 0.973 24 G CA -0.220 44.744 45.100 -0.226 0.000 0.807 24 G HN 0.399 nan 8.290 nan 0.000 0.573 25 I N 1.380 121.860 120.570 -0.151 0.000 2.534 25 I HA 0.651 4.821 4.170 -0.000 0.000 0.286 25 I C 0.860 176.930 176.117 -0.079 0.000 1.094 25 I CA 0.107 61.344 61.300 -0.105 0.000 1.055 25 I CB 1.671 39.707 38.000 0.060 0.000 1.225 25 I HN 0.143 nan 8.210 nan 0.000 0.435 26 G N 3.280 112.017 108.800 -0.105 0.000 3.365 26 G HA2 0.236 4.196 3.960 -0.000 0.000 0.185 26 G HA3 0.236 4.196 3.960 -0.000 0.000 0.185 26 G C 0.506 175.383 174.900 -0.038 0.000 1.565 26 G CA -0.046 45.013 45.100 -0.069 0.000 0.984 26 G HN 0.400 nan 8.290 nan 0.000 0.604 27 K N -0.353 120.026 120.400 -0.035 0.000 2.358 27 K HA 0.501 4.821 4.320 -0.000 0.000 0.197 27 K C 1.651 178.244 176.600 -0.012 0.000 1.025 27 K CA 0.906 57.181 56.287 -0.019 0.000 1.104 27 K CB 0.357 32.847 32.500 -0.016 0.000 0.855 27 K HN 0.302 nan 8.250 nan 0.000 0.531 28 A N 0.180 122.985 122.820 -0.025 0.000 1.963 28 A HA 0.142 4.462 4.320 -0.000 0.000 0.211 28 A C 1.742 179.336 177.584 0.017 0.000 1.380 28 A CA 0.212 52.242 52.037 -0.012 0.000 0.690 28 A CB -0.208 18.770 19.000 -0.036 0.000 1.060 28 A HN 0.175 nan 8.150 nan 0.000 0.498 29 R N 0.183 120.661 120.500 -0.037 0.000 2.303 29 R HA -0.069 4.271 4.340 -0.000 0.000 0.225 29 R C 2.055 178.479 176.300 0.207 0.000 1.114 29 R CA 0.811 56.922 56.100 0.019 0.000 1.007 29 R CB -0.313 29.748 30.300 -0.398 0.000 0.861 29 R HN 0.544 nan 8.270 nan 0.000 0.471 30 A N 1.359 124.244 122.820 0.107 0.000 1.843 30 A HA -0.094 4.226 4.320 -0.000 0.000 0.213 30 A C 1.644 179.293 177.584 0.109 0.000 1.202 30 A CA 0.921 53.025 52.037 0.111 0.000 0.607 30 A CB -0.069 18.956 19.000 0.041 0.000 0.847 30 A HN 0.128 nan 8.150 nan 0.000 0.445 31 K N 0.013 120.456 120.400 0.073 0.000 2.551 31 K HA 0.000 4.320 4.320 -0.000 0.000 0.192 31 K C 1.389 178.040 176.600 0.084 0.000 1.027 31 K CA 0.484 56.806 56.287 0.059 0.000 1.059 31 K CB 0.210 32.728 32.500 0.032 0.000 0.831 31 K HN 0.506 nan 8.250 nan 0.000 0.508 32 E N 0.523 120.813 120.200 0.150 0.000 2.400 32 E HA 0.003 4.353 4.350 -0.000 0.000 0.195 32 E C 0.424 177.178 176.600 0.256 0.000 1.012 32 E CA 0.213 56.740 56.400 0.211 0.000 0.875 32 E CB 0.414 30.294 29.700 0.300 0.000 0.859 32 E HN 0.205 nan 8.360 nan 0.000 0.498 33 A N 0.957 123.925 122.820 0.247 0.000 2.684 33 A HA 0.328 4.648 4.320 -0.000 0.000 0.288 33 A C 1.064 178.656 177.584 0.014 0.000 1.337 33 A CA -0.273 51.880 52.037 0.193 0.000 0.946 33 A CB -0.137 19.056 19.000 0.321 0.000 1.093 33 A HN 0.208 nan 8.150 nan 0.000 0.543 34 L N -1.314 119.902 121.223 -0.011 0.000 2.878 34 L HA 0.167 4.507 4.340 -0.000 0.000 0.253 34 L C 1.841 178.670 176.870 -0.069 0.000 1.135 34 L CA 0.649 55.467 54.840 -0.037 0.000 0.943 34 L CB 0.337 42.393 42.059 -0.005 0.000 1.307 34 L HN 0.637 nan 8.230 nan 0.000 0.545 35 E N -0.752 119.400 120.200 -0.080 0.000 2.489 35 E HA 0.077 4.427 4.350 -0.000 0.000 0.204 35 E C 0.758 177.259 176.600 -0.165 0.000 1.006 35 E CA -0.069 56.278 56.400 -0.088 0.000 0.936 35 E CB 0.461 30.138 29.700 -0.039 0.000 1.002 35 E HN 0.045 nan 8.360 nan 0.000 0.488 36 K N 0.950 121.159 120.400 -0.319 0.000 2.506 36 K HA 0.151 4.471 4.320 -0.000 0.000 0.204 36 K C 0.738 176.863 176.600 -0.792 0.000 1.045 36 K CA 0.689 56.614 56.287 -0.602 0.000 1.074 36 K CB 1.595 33.571 32.500 -0.874 0.000 0.842 36 K HN 0.308 nan 8.250 nan 0.000 0.514 37 T N -5.199 109.096 114.554 -0.432 0.000 3.236 37 T HA 0.160 4.510 4.350 -0.000 0.000 0.265 37 T C 1.074 175.684 174.700 -0.149 0.000 0.912 37 T CA 0.733 62.672 62.100 -0.268 0.000 0.946 37 T CB 0.516 69.274 68.868 -0.184 0.000 1.241 37 T HN 0.120 nan 8.240 nan 0.000 0.513 38 G N 2.112 110.837 108.800 -0.125 0.000 2.248 38 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.252 38 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.252 38 G C -0.237 174.631 174.900 -0.053 0.000 1.085 38 G CA 0.053 45.105 45.100 -0.080 0.000 0.845 38 G HN 0.824 nan 8.290 nan 0.000 0.494 39 I N -0.435 120.109 120.570 -0.044 0.000 2.493 39 I HA 0.329 4.499 4.170 -0.000 0.000 0.298 39 I C 0.413 176.518 176.117 -0.020 0.000 0.998 39 I CA -1.357 59.926 61.300 -0.028 0.000 1.137 39 I CB 1.631 39.618 38.000 -0.022 0.000 1.310 39 I HN 0.087 nan 8.210 nan 0.000 0.445 40 N N 6.341 125.031 118.700 -0.016 0.000 2.454 40 N HA 0.126 4.866 4.740 -0.000 0.000 0.260 40 N C -1.929 173.575 175.510 -0.010 0.000 1.218 40 N CA -1.288 51.755 53.050 -0.013 0.000 0.904 40 N CB 0.817 39.297 38.487 -0.011 0.000 1.065 40 N HN 0.300 nan 8.380 nan 0.000 0.462 41 P HA 0.173 nan 4.420 nan 0.000 0.249 41 P C 0.070 177.364 177.300 -0.010 0.000 1.229 41 P CA 0.185 63.279 63.100 -0.009 0.000 0.788 41 P CB 0.333 32.029 31.700 -0.007 0.000 1.072 42 A N -0.390 122.425 122.820 -0.009 0.000 2.021 42 A HA 0.062 4.382 4.320 -0.000 0.000 0.216 42 A C 1.346 178.926 177.584 -0.007 0.000 1.163 42 A CA 0.995 53.027 52.037 -0.008 0.000 0.676 42 A CB -1.190 17.807 19.000 -0.006 0.000 0.818 42 A HN 0.311 nan 8.150 nan 0.000 0.453 43 T N -1.832 112.717 114.554 -0.007 0.000 2.788 43 T HA 0.538 4.888 4.350 -0.000 0.000 0.280 43 T C 0.259 174.956 174.700 -0.006 0.000 0.984 43 T CA -0.814 61.282 62.100 -0.005 0.000 0.972 43 T CB 0.774 69.639 68.868 -0.004 0.000 1.039 43 T HN 0.218 nan 8.240 nan 0.000 0.530 44 R N 0.232 120.731 120.500 -0.003 0.000 2.607 44 R HA 0.467 4.807 4.340 -0.000 0.000 0.261 44 R C 1.334 177.634 176.300 -0.000 0.000 1.051 44 R CA -0.881 55.218 56.100 -0.002 0.000 1.110 44 R CB 0.439 30.740 30.300 0.002 0.000 1.158 44 R HN 0.542 nan 8.270 nan 0.000 0.543 45 V N 1.487 121.402 119.914 0.002 0.000 3.306 45 V HA -0.151 3.969 4.120 -0.000 0.000 0.264 45 V C 2.112 178.212 176.094 0.011 0.000 1.149 45 V CA 1.366 63.670 62.300 0.007 0.000 1.143 45 V CB -0.795 31.033 31.823 0.010 0.000 0.767 45 V HN 0.705 nan 8.190 nan 0.000 0.476 46 K N 2.623 123.029 120.400 0.010 0.000 2.001 46 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 46 K C 0.199 176.804 176.600 0.008 0.000 1.048 46 K CA 1.610 57.904 56.287 0.011 0.000 0.932 46 K CB -0.396 32.111 32.500 0.011 0.000 0.715 46 K HN 0.574 nan 8.250 nan 0.000 0.437 47 D N 2.009 122.413 120.400 0.006 0.000 2.392 47 D HA 0.405 5.045 4.640 -0.000 0.000 0.228 47 D C -0.314 175.988 176.300 0.003 0.000 1.074 47 D CA -0.638 53.364 54.000 0.004 0.000 0.838 47 D CB 1.183 41.985 40.800 0.003 0.000 1.067 47 D HN 0.477 nan 8.370 nan 0.000 0.511 48 L N -1.576 119.648 121.223 0.003 0.000 2.643 48 L HA 0.547 4.887 4.340 -0.000 0.000 0.257 48 L C -0.868 176.003 176.870 0.002 0.000 0.922 48 L CA -1.021 53.820 54.840 0.002 0.000 0.909 48 L CB 1.638 43.699 42.059 0.003 0.000 1.424 48 L HN 0.100 nan 8.230 nan 0.000 0.422 49 T N 1.583 116.136 114.554 -0.001 0.000 2.934 49 T HA 0.003 4.353 4.350 -0.000 0.000 0.321 49 T C 1.121 175.822 174.700 0.001 0.000 1.080 49 T CA 0.116 62.215 62.100 -0.001 0.000 1.132 49 T CB 0.542 69.408 68.868 -0.004 0.000 1.039 49 T HN 0.712 nan 8.240 nan 0.000 0.543 50 E N 1.281 121.482 120.200 0.001 0.000 2.338 50 E HA -0.046 4.304 4.350 -0.000 0.000 0.197 50 E C 2.004 178.604 176.600 0.002 0.000 1.007 50 E CA 0.814 57.216 56.400 0.002 0.000 0.849 50 E CB -0.286 29.415 29.700 0.002 0.000 0.774 50 E HN 0.734 nan 8.360 nan 0.000 0.506 51 A N 0.766 123.585 122.820 -0.001 0.000 2.014 51 A HA 0.017 4.337 4.320 -0.000 0.000 0.210 51 A C 1.896 179.478 177.584 -0.003 0.000 1.188 51 A CA 0.173 52.209 52.037 -0.002 0.000 0.731 51 A CB 0.008 19.005 19.000 -0.005 0.000 0.858 51 A HN 0.077 nan 8.150 nan 0.000 0.464 52 E N 0.067 120.265 120.200 -0.004 0.000 2.268 52 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 52 E C 1.345 177.946 176.600 0.002 0.000 0.995 52 E CA 1.100 57.497 56.400 -0.005 0.000 0.836 52 E CB -0.020 29.676 29.700 -0.006 0.000 0.763 52 E HN 0.425 nan 8.360 nan 0.000 0.491 53 V N 0.288 120.205 119.914 0.006 0.000 3.406 53 V HA -0.071 4.049 4.120 -0.000 0.000 0.263 53 V C 1.704 177.806 176.094 0.013 0.000 1.172 53 V CA 0.674 62.981 62.300 0.012 0.000 1.140 53 V CB 0.526 32.357 31.823 0.012 0.000 0.784 53 V HN 0.100 nan 8.190 nan 0.000 0.467 54 V N -0.273 119.646 119.914 0.008 0.000 3.565 54 V HA 0.134 4.254 4.120 -0.000 0.000 0.260 54 V C 2.179 178.279 176.094 0.009 0.000 1.231 54 V CA 0.845 63.149 62.300 0.008 0.000 1.100 54 V CB -0.180 31.645 31.823 0.004 0.000 0.807 54 V HN 0.433 nan 8.190 nan 0.000 0.454 55 R N -0.198 120.306 120.500 0.007 0.000 2.312 55 R HA 0.182 4.522 4.340 -0.000 0.000 0.205 55 R C 1.850 178.163 176.300 0.021 0.000 0.904 55 R CA 0.179 56.282 56.100 0.006 0.000 1.052 55 R CB 0.262 30.552 30.300 -0.016 0.000 1.014 55 R HN 0.361 nan 8.270 nan 0.000 0.503 56 L N 0.364 121.603 121.223 0.027 0.000 2.286 56 L HA 0.093 4.433 4.340 -0.000 0.000 0.203 56 L C 2.126 179.031 176.870 0.058 0.000 1.068 56 L CA 1.348 56.217 54.840 0.048 0.000 0.811 56 L CB -0.514 41.565 42.059 0.034 0.000 0.989 56 L HN 0.156 nan 8.230 nan 0.000 0.467 57 R N -0.206 120.314 120.500 0.034 0.000 2.075 57 R HA -0.112 4.228 4.340 -0.000 0.000 0.226 57 R C 1.979 178.275 176.300 -0.007 0.000 1.114 57 R CA 0.931 57.042 56.100 0.019 0.000 0.972 57 R CB 0.030 30.341 30.300 0.018 0.000 0.869 57 R HN 0.286 nan 8.270 nan 0.000 0.437 58 E N 0.023 120.225 120.200 0.003 0.000 2.070 58 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 58 E C 1.663 178.238 176.600 -0.043 0.000 1.004 58 E CA 1.448 57.841 56.400 -0.012 0.000 0.805 58 E CB -0.382 29.323 29.700 0.009 0.000 0.744 58 E HN 0.442 nan 8.360 nan 0.000 0.451 59 Y N 0.487 120.706 120.300 -0.135 0.000 2.457 59 Y HA -0.091 4.459 4.550 -0.000 0.000 0.292 59 Y C 1.994 177.679 175.900 -0.357 0.000 1.125 59 Y CA 0.631 58.602 58.100 -0.214 0.000 1.254 59 Y CB 0.288 38.644 38.460 -0.174 0.000 1.012 59 Y HN -0.194 nan 8.280 nan 0.000 0.555 60 V N -0.318 119.428 119.914 -0.281 0.000 2.825 60 V HA -0.090 4.030 4.120 -0.000 0.000 0.246 60 V C 1.763 177.657 176.094 -0.333 0.000 1.068 60 V CA 1.629 63.715 62.300 -0.357 0.000 1.088 60 V CB 0.069 31.890 31.823 -0.002 0.000 0.733 60 V HN 0.299 nan 8.190 nan 0.000 0.468 61 E N -0.355 119.731 120.200 -0.190 0.000 2.474 61 E HA -0.014 4.336 4.350 -0.000 0.000 0.195 61 E C 1.625 178.137 176.600 -0.147 0.000 1.039 61 E CA 0.254 56.596 56.400 -0.097 0.000 0.881 61 E CB 0.273 29.960 29.700 -0.021 0.000 0.970 61 E HN 0.626 nan 8.360 nan 0.000 0.486 62 N N -1.597 116.939 118.700 -0.273 0.000 2.564 62 N HA 0.008 4.748 4.740 -0.000 0.000 0.202 62 N C 1.426 176.729 175.510 -0.345 0.000 1.052 62 N CA 0.837 53.746 53.050 -0.235 0.000 0.872 62 N CB 0.314 38.698 38.487 -0.171 0.000 1.303 62 N HN -0.109 nan 8.380 nan 0.000 0.440 63 T N 0.211 114.362 114.554 -0.672 0.000 2.737 63 T HA -0.075 4.275 4.350 -0.000 0.000 0.269 63 T C 0.057 174.509 174.700 -0.412 0.000 1.040 63 T CA 1.983 63.621 62.100 -0.770 0.000 1.142 63 T CB -0.129 67.811 68.868 -1.546 0.000 0.861 63 T HN 0.484 nan 8.240 nan 0.000 0.456 64 W N 0.815 122.019 121.300 -0.159 0.000 4.015 64 W HA 0.641 5.301 4.660 -0.000 0.000 0.390 64 W C -1.304 175.181 176.519 -0.057 0.000 1.178 64 W CA -1.312 55.978 57.345 -0.091 0.000 0.972 64 W CB 0.337 29.748 29.460 -0.081 0.000 1.819 64 W HN -0.193 nan 8.180 nan 0.000 0.630 65 K N 0.707 121.342 120.400 0.391 0.000 2.463 65 K HA 0.638 4.958 4.320 -0.000 0.000 0.255 65 K C -1.086 175.650 176.600 0.227 0.000 0.942 65 K CA -0.565 55.865 56.287 0.238 0.000 0.814 65 K CB 2.036 34.615 32.500 0.131 0.000 1.122 65 K HN 0.404 nan 8.250 nan 0.000 0.425 66 L N 0.553 121.916 121.223 0.233 0.000 2.664 66 L HA 0.389 4.729 4.340 -0.000 0.000 0.166 66 L C 0.468 177.467 176.870 0.215 0.000 1.824 66 L CA -0.425 54.536 54.840 0.202 0.000 3.021 66 L CB -0.796 41.402 42.059 0.233 0.000 2.992 66 L HN 0.796 nan 8.230 nan 0.000 0.755 67 E N 0.206 120.541 120.200 0.226 0.000 2.467 67 E HA 0.361 4.711 4.350 -0.000 0.000 0.264 67 E C 0.613 177.256 176.600 0.071 0.000 1.020 67 E CA 0.856 57.369 56.400 0.189 0.000 0.945 67 E CB -0.062 29.715 29.700 0.129 0.000 0.942 67 E HN 0.735 nan 8.360 nan 0.000 0.449 68 G N 2.602 111.380 108.800 -0.036 0.000 2.574 68 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.286 68 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.286 68 G C 0.206 175.112 174.900 0.010 0.000 1.212 68 G CA 0.701 45.776 45.100 -0.042 0.000 0.979 68 G HN 0.978 nan 8.290 nan 0.000 0.557 69 E N -3.493 116.715 120.200 0.013 0.000 1.436 69 E HA 0.236 4.586 4.350 -0.000 0.000 0.197 69 E C 1.452 178.062 176.600 0.016 0.000 2.076 69 E CA -0.024 56.391 56.400 0.026 0.000 1.210 69 E CB -0.779 28.937 29.700 0.026 0.000 1.259 69 E HN 1.128 nan 8.360 nan 0.000 0.707 70 L N 0.753 122.037 121.223 0.102 0.000 2.518 70 L HA -0.392 3.948 4.340 -0.000 0.000 0.226 70 L C 2.366 179.350 176.870 0.191 0.000 1.142 70 L CA 2.886 57.820 54.840 0.157 0.000 0.847 70 L CB -0.487 41.707 42.059 0.224 0.000 0.966 70 L HN 0.643 nan 8.230 nan 0.000 0.440 71 R N -0.612 119.964 120.500 0.127 0.000 2.285 71 R HA -0.066 4.274 4.340 -0.000 0.000 0.213 71 R C 1.705 177.968 176.300 -0.061 0.000 1.068 71 R CA 1.354 57.384 56.100 -0.118 0.000 1.004 71 R CB -0.110 29.896 30.300 -0.489 0.000 0.873 71 R HN 0.582 nan 8.270 nan 0.000 0.467 72 A N -0.554 122.259 122.820 -0.012 0.000 2.035 72 A HA 0.059 4.379 4.320 -0.000 0.000 0.208 72 A C 1.925 179.513 177.584 0.007 0.000 1.206 72 A CA 0.430 52.461 52.037 -0.010 0.000 0.773 72 A CB -0.280 18.714 19.000 -0.009 0.000 0.878 72 A HN 0.441 nan 8.150 nan 0.000 0.469 73 E N 0.463 120.678 120.200 0.025 0.000 2.047 73 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 73 E C 1.613 178.226 176.600 0.022 0.000 0.987 73 E CA 1.622 58.036 56.400 0.023 0.000 0.799 73 E CB -0.083 29.636 29.700 0.031 0.000 0.752 73 E HN 0.258 nan 8.360 nan 0.000 0.449 74 V N 1.235 121.175 119.914 0.044 0.000 2.828 74 V HA -0.252 3.868 4.120 -0.000 0.000 0.260 74 V C 2.227 178.334 176.094 0.022 0.000 1.101 74 V CA 1.597 63.924 62.300 0.046 0.000 1.123 74 V CB -0.677 31.205 31.823 0.098 0.000 0.704 74 V HN 0.392 nan 8.190 nan 0.000 0.493 75 A N -0.214 122.612 122.820 0.011 0.000 1.911 75 A HA 0.219 4.539 4.320 -0.000 0.000 0.212 75 A C 2.368 179.942 177.584 -0.017 0.000 1.189 75 A CA 1.260 53.295 52.037 -0.004 0.000 0.639 75 A CB -0.472 18.522 19.000 -0.010 0.000 0.839 75 A HN 0.510 nan 8.150 nan 0.000 0.449 76 A N 0.455 123.266 122.820 -0.014 0.000 1.968 76 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 76 A C 1.787 179.353 177.584 -0.030 0.000 1.169 76 A CA 1.373 53.398 52.037 -0.019 0.000 0.638 76 A CB -0.569 18.425 19.000 -0.011 0.000 0.812 76 A HN 0.517 nan 8.150 nan 0.000 0.446 77 N N 0.399 119.080 118.700 -0.030 0.000 2.205 77 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 77 N C 1.516 176.975 175.510 -0.084 0.000 1.015 77 N CA 1.659 54.683 53.050 -0.044 0.000 0.862 77 N CB -0.357 38.110 38.487 -0.033 0.000 0.986 77 N HN 0.617 nan 8.380 nan 0.000 0.429 78 I N 0.816 121.323 120.570 -0.104 0.000 2.716 78 I HA -0.091 4.079 4.170 -0.000 0.000 0.259 78 I C 1.877 177.921 176.117 -0.123 0.000 1.172 78 I CA 0.567 61.758 61.300 -0.181 0.000 1.478 78 I CB -0.023 37.866 38.000 -0.184 0.000 1.104 78 I HN -0.007 nan 8.210 nan 0.000 0.439 79 K N 1.026 121.383 120.400 -0.071 0.000 2.057 79 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 79 K C 2.246 178.819 176.600 -0.046 0.000 1.050 79 K CA 1.041 57.299 56.287 -0.048 0.000 0.935 79 K CB -0.234 32.248 32.500 -0.031 0.000 0.715 79 K HN 0.203 nan 8.250 nan 0.000 0.439 80 R N 1.533 122.005 120.500 -0.047 0.000 2.120 80 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 80 R C 1.781 178.055 176.300 -0.044 0.000 1.123 80 R CA 1.019 57.096 56.100 -0.038 0.000 0.975 80 R CB -0.177 30.104 30.300 -0.032 0.000 0.866 80 R HN 0.153 nan 8.270 nan 0.000 0.446 81 L N 0.587 121.767 121.223 -0.071 0.000 2.610 81 L HA 0.022 4.362 4.340 -0.000 0.000 0.232 81 L C 2.197 179.032 176.870 -0.059 0.000 1.149 81 L CA 0.204 54.997 54.840 -0.078 0.000 0.872 81 L CB -0.107 41.864 42.059 -0.147 0.000 0.992 81 L HN 0.287 nan 8.230 nan 0.000 0.447 82 M N 0.426 119.996 119.600 -0.049 0.000 2.505 82 M HA -0.009 4.471 4.480 -0.000 0.000 0.230 82 M C 1.073 177.361 176.300 -0.019 0.000 1.153 82 M CA 0.210 55.491 55.300 -0.031 0.000 0.997 82 M CB -0.358 32.225 32.600 -0.029 0.000 1.606 82 M HN 0.305 nan 8.290 nan 0.000 0.481 83 D N 1.701 122.090 120.400 -0.018 0.000 1.803 83 D HA -0.243 4.397 4.640 -0.000 0.000 0.290 83 D C 1.464 177.762 176.300 -0.004 0.000 1.322 83 D CA 1.210 55.204 54.000 -0.010 0.000 1.110 83 D CB -0.400 40.395 40.800 -0.008 0.000 1.956 83 D HN 0.281 nan 8.370 nan 0.000 0.645 84 I N -0.567 120.003 120.570 0.000 0.000 3.035 84 I HA 0.163 4.333 4.170 -0.000 0.000 0.271 84 I C 1.299 177.421 176.117 0.008 0.000 1.190 84 I CA 1.133 62.436 61.300 0.005 0.000 1.472 84 I CB -0.254 37.751 38.000 0.008 0.000 1.116 84 I HN 0.696 nan 8.210 nan 0.000 0.443 85 G N 2.185 110.989 108.800 0.008 0.000 2.756 85 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.151 85 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.151 85 G C 0.273 175.189 174.900 0.028 0.000 1.071 85 G CA -0.320 44.786 45.100 0.010 0.000 0.881 85 G HN 0.389 nan 8.290 nan 0.000 0.517 86 C N -0.741 118.577 119.300 0.031 0.000 2.741 86 C HA 0.466 4.926 4.460 -0.000 0.000 0.403 86 C C 1.850 176.895 174.990 0.092 0.000 1.282 86 C CA 0.120 59.177 59.018 0.065 0.000 2.053 86 C CB -0.157 27.615 27.740 0.054 0.000 2.731 86 C HN 0.888 nan 8.230 nan 0.000 0.680 87 Y N 1.530 121.842 120.300 0.020 0.000 2.097 87 Y HA -0.144 4.406 4.550 0.000 0.000 0.282 87 Y C 2.765 178.695 175.900 0.050 0.000 1.152 87 Y CA 2.456 60.573 58.100 0.029 0.000 1.136 87 Y CB -0.347 38.126 38.460 0.022 0.000 0.975 87 Y HN 0.782 nan 8.280 nan 0.000 0.498 88 R N 0.113 120.691 120.500 0.130 0.000 2.339 88 R HA -0.010 4.330 4.340 -0.000 0.000 0.199 88 R C 1.852 178.178 176.300 0.042 0.000 1.018 88 R CA 0.690 56.833 56.100 0.072 0.000 1.036 88 R CB -0.477 29.915 30.300 0.152 0.000 0.899 88 R HN 0.565 nan 8.270 nan 0.000 0.473 89 G N 0.402 109.201 108.800 -0.001 0.000 2.510 89 G HA2 0.048 4.008 3.960 -0.000 0.000 0.212 89 G HA3 0.048 4.008 3.960 -0.000 0.000 0.212 89 G C 0.842 175.726 174.900 -0.027 0.000 1.151 89 G CA -0.217 44.858 45.100 -0.041 0.000 0.817 89 G HN 0.073 nan 8.290 nan 0.000 0.534 90 L N -1.286 119.907 121.223 -0.049 0.000 2.671 90 L HA 0.286 4.626 4.340 -0.000 0.000 0.188 90 L C 1.887 178.712 176.870 -0.075 0.000 1.165 90 L CA -0.712 54.089 54.840 -0.067 0.000 0.926 90 L CB 0.188 42.182 42.059 -0.108 0.000 1.664 90 L HN 0.163 nan 8.230 nan 0.000 0.512 91 R N -1.103 119.312 120.500 -0.141 0.000 3.702 91 R HA -0.302 4.038 4.340 -0.000 0.000 0.318 91 R C 1.600 177.821 176.300 -0.131 0.000 0.704 91 R CA 2.140 58.133 56.100 -0.180 0.000 1.693 91 R CB -1.921 28.185 30.300 -0.324 0.000 1.795 91 R HN 0.686 nan 8.270 nan 0.000 0.489 92 H N 0.036 119.043 119.070 -0.105 0.000 2.495 92 H HA 0.120 4.676 4.556 -0.000 0.000 0.287 92 H C 1.963 177.258 175.328 -0.055 0.000 1.033 92 H CA 1.457 57.467 56.048 -0.064 0.000 1.307 92 H CB -0.034 29.698 29.762 -0.051 0.000 1.401 92 H HN 0.094 nan 8.280 nan 0.000 0.555 93 R N -0.183 120.350 120.500 0.056 0.000 2.310 93 R HA 0.158 4.498 4.340 -0.000 0.000 0.202 93 R C 0.884 177.177 176.300 -0.011 0.000 0.933 93 R CA 0.377 56.485 56.100 0.014 0.000 1.054 93 R CB 0.439 30.740 30.300 0.001 0.000 0.985 93 R HN -0.024 nan 8.270 nan 0.000 0.489 94 R N -1.767 118.715 120.500 -0.031 0.000 2.549 94 R HA 0.236 4.576 4.340 -0.000 0.000 0.399 94 R C 0.091 176.363 176.300 -0.047 0.000 0.964 94 R CA 0.552 56.630 56.100 -0.038 0.000 1.173 94 R CB 0.935 31.209 30.300 -0.045 0.000 1.535 94 R HN 0.141 nan 8.270 nan 0.000 0.551 95 G N 1.293 110.058 108.800 -0.058 0.000 2.249 95 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.273 95 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.273 95 G C -0.301 174.548 174.900 -0.085 0.000 1.036 95 G CA 0.874 45.933 45.100 -0.068 0.000 0.824 95 G HN 0.207 nan 8.290 nan 0.000 0.504 96 L N 0.286 121.443 121.223 -0.111 0.000 2.354 96 L HA 0.620 4.960 4.340 -0.000 0.000 0.269 96 L C -2.061 174.727 176.870 -0.137 0.000 1.005 96 L CA -2.655 52.126 54.840 -0.099 0.000 0.819 96 L CB 2.568 44.583 42.059 -0.073 0.000 1.311 96 L HN -0.101 nan 8.230 nan 0.000 0.423 97 P HA 0.162 nan 4.420 nan 0.000 0.286 97 P C -0.853 176.428 177.300 -0.031 0.000 1.269 97 P CA -0.333 62.717 63.100 -0.083 0.000 0.787 97 P CB 1.724 33.395 31.700 -0.048 0.000 0.920 98 V N 5.981 125.822 119.914 -0.121 0.000 2.239 98 V HA 0.351 4.471 4.120 -0.000 0.000 0.267 98 V C 0.804 176.931 176.094 0.056 0.000 1.056 98 V CA -0.162 62.102 62.300 -0.060 0.000 0.830 98 V CB -0.147 31.639 31.823 -0.061 0.000 1.090 98 V HN 0.504 nan 8.190 nan 0.000 0.459 99 R N 3.017 123.550 120.500 0.056 0.000 2.638 99 R HA 0.373 4.713 4.340 -0.000 0.000 0.261 99 R C 0.739 177.083 176.300 0.073 0.000 1.515 99 R CA -0.373 55.773 56.100 0.076 0.000 1.623 99 R CB 1.607 31.936 30.300 0.047 0.000 1.347 99 R HN 0.827 nan 8.270 nan 0.000 0.705 100 G N 2.169 111.038 108.800 0.115 0.000 2.172 100 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.244 100 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.244 100 G C -0.120 174.809 174.900 0.048 0.000 0.743 100 G CA 0.628 45.779 45.100 0.086 0.000 1.146 100 G HN 0.500 nan 8.290 nan 0.000 0.327 101 Q N 0.555 120.383 119.800 0.046 0.000 3.158 101 Q HA 0.672 5.012 4.340 -0.000 0.000 0.235 101 Q C 0.499 176.513 176.000 0.023 0.000 1.110 101 Q CA -0.965 54.853 55.803 0.026 0.000 0.546 101 Q CB 1.196 29.943 28.738 0.016 0.000 4.477 101 Q HN 0.467 nan 8.270 nan 0.000 0.307 102 R N 0.712 121.221 120.500 0.015 0.000 2.513 102 R HA 0.333 4.673 4.340 -0.000 0.000 0.301 102 R C -0.231 176.074 176.300 0.009 0.000 0.968 102 R CA 0.081 56.188 56.100 0.013 0.000 0.872 102 R CB 1.685 31.989 30.300 0.008 0.000 1.177 102 R HN 0.796 nan 8.270 nan 0.000 0.444 103 T N -1.599 112.962 114.554 0.012 0.000 2.990 103 T HA 0.002 4.352 4.350 -0.000 0.000 0.249 103 T C 1.675 176.378 174.700 0.005 0.000 1.039 103 T CA -0.184 61.920 62.100 0.006 0.000 1.036 103 T CB 0.215 69.088 68.868 0.009 0.000 0.994 103 T HN 0.465 nan 8.240 nan 0.000 0.489 104 R N 1.963 122.467 120.500 0.007 0.000 2.103 104 R HA -0.129 4.211 4.340 -0.000 0.000 0.242 104 R C 1.974 178.276 176.300 0.002 0.000 1.142 104 R CA 2.332 58.434 56.100 0.005 0.000 0.960 104 R CB -0.667 29.636 30.300 0.006 0.000 0.858 104 R HN 0.659 nan 8.270 nan 0.000 0.439 105 T N -1.090 113.466 114.554 0.002 0.000 2.923 105 T HA 0.164 4.514 4.350 -0.000 0.000 0.180 105 T C 0.966 175.666 174.700 -0.001 0.000 0.706 105 T CA -0.296 61.804 62.100 0.001 0.000 2.161 105 T CB -0.579 68.289 68.868 0.001 0.000 2.518 105 T HN 0.124 nan 8.240 nan 0.000 0.399 106 N N 1.949 120.648 118.700 -0.001 0.000 2.216 106 N HA 0.389 5.129 4.740 -0.000 0.000 0.258 106 N C 1.136 176.643 175.510 -0.005 0.000 1.262 106 N CA 1.105 54.154 53.050 -0.003 0.000 0.907 106 N CB -1.011 37.474 38.487 -0.003 0.000 0.977 106 N HN 1.133 nan 8.380 nan 0.000 0.436 107 A N -2.228 120.588 122.820 -0.007 0.000 3.157 107 A HA -0.174 4.146 4.320 -0.000 0.000 0.237 107 A C 1.333 178.908 177.584 -0.015 0.000 1.330 107 A CA 0.910 52.940 52.037 -0.012 0.000 0.992 107 A CB -1.915 17.078 19.000 -0.012 0.000 1.131 107 A HN 0.398 nan 8.150 nan 0.000 0.781 108 R N 0.075 120.568 120.500 -0.012 0.000 2.200 108 R HA -0.036 4.304 4.340 -0.000 0.000 0.234 108 R C 2.160 178.451 176.300 -0.015 0.000 1.127 108 R CA 2.132 58.225 56.100 -0.012 0.000 0.989 108 R CB -0.986 29.309 30.300 -0.009 0.000 0.869 108 R HN 0.743 nan 8.270 nan 0.000 0.459 109 T N -0.087 114.458 114.554 -0.016 0.000 2.674 109 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 109 T C 1.741 176.427 174.700 -0.024 0.000 1.039 109 T CA 1.308 63.397 62.100 -0.017 0.000 1.150 109 T CB -0.072 68.786 68.868 -0.017 0.000 0.864 109 T HN 0.247 nan 8.240 nan 0.000 0.427 110 R N 0.476 120.956 120.500 -0.034 0.000 2.210 110 R HA 0.173 4.513 4.340 -0.000 0.000 0.203 110 R C 0.955 177.230 176.300 -0.042 0.000 1.010 110 R CA 0.392 56.463 56.100 -0.048 0.000 1.008 110 R CB 0.156 30.412 30.300 -0.073 0.000 0.923 110 R HN 0.328 nan 8.270 nan 0.000 0.469 111 K N 0.143 120.524 120.400 -0.032 0.000 2.120 111 K HA 0.107 4.427 4.320 -0.000 0.000 0.245 111 K C 0.294 176.882 176.600 -0.021 0.000 1.024 111 K CA -0.145 56.126 56.287 -0.026 0.000 0.906 111 K CB 0.685 33.173 32.500 -0.020 0.000 1.051 111 K HN 0.043 nan 8.250 nan 0.000 0.491 112 G N 3.895 112.685 108.800 -0.018 0.000 2.588 112 G HA2 0.117 4.077 3.960 -0.000 0.000 0.297 112 G HA3 0.117 4.077 3.960 -0.000 0.000 0.297 112 G C -2.108 172.786 174.900 -0.011 0.000 0.874 112 G CA -0.676 44.415 45.100 -0.014 0.000 1.607 112 G HN 0.516 nan 8.290 nan 0.000 0.486 113 P HA -0.190 nan 4.420 nan 0.000 0.043 113 P C 0.079 177.375 177.300 -0.007 0.000 0.881 113 P CA 0.485 63.581 63.100 -0.007 0.000 1.028 113 P CB -0.244 31.451 31.700 -0.007 0.000 1.858 114 R N 2.392 122.888 120.500 -0.006 0.000 2.537 114 R HA -0.001 4.339 4.340 -0.000 0.000 0.281 114 R C 0.910 177.207 176.300 -0.005 0.000 0.988 114 R CA 0.497 56.594 56.100 -0.006 0.000 1.077 114 R CB 0.300 30.598 30.300 -0.005 0.000 0.932 114 R HN 0.393 nan 8.270 nan 0.000 0.409 115 K N 2.829 123.226 120.400 -0.005 0.000 2.319 115 K HA 0.117 4.437 4.320 -0.000 0.000 0.237 115 K C -0.016 176.582 176.600 -0.004 0.000 1.113 115 K CA -0.215 56.069 56.287 -0.005 0.000 1.072 115 K CB 0.905 33.402 32.500 -0.005 0.000 1.734 115 K HN 0.519 nan 8.250 nan 0.000 0.429 116 T N 0.000 114.552 114.554 -0.003 0.000 3.816 116 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 116 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 116 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 116 T HN 0.000 nan 8.240 nan 0.000 0.658