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 3oto_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 0.034 0.000 1.274 2 A CA 0.000 52.054 52.037 0.029 0.000 0.836 2 A CB 0.000 19.017 19.000 0.028 0.000 0.831 3 R N 2.278 122.796 120.500 0.030 0.000 2.207 3 R HA 0.776 5.116 4.340 -0.000 0.000 0.334 3 R C -0.947 175.372 176.300 0.032 0.000 1.013 3 R CA -0.079 56.040 56.100 0.032 0.000 0.858 3 R CB 0.435 30.751 30.300 0.026 0.000 1.094 3 R HN 0.678 nan 8.270 nan 0.000 0.457 4 I N 2.866 123.459 120.570 0.039 0.000 2.865 4 I HA 0.500 4.670 4.170 -0.000 0.000 0.302 4 I C -0.491 175.655 176.117 0.048 0.000 1.140 4 I CA -0.874 60.450 61.300 0.039 0.000 1.021 4 I CB 2.068 40.091 38.000 0.038 0.000 1.233 4 I HN 0.920 nan 8.210 nan 0.000 0.427 5 A N 3.067 125.915 122.820 0.046 0.000 2.861 5 A HA 0.048 4.368 4.320 -0.000 0.000 0.672 5 A C 1.204 178.822 177.584 0.057 0.000 0.374 5 A CA 0.577 52.649 52.037 0.059 0.000 0.264 5 A CB -1.750 17.300 19.000 0.083 0.000 3.872 5 A HN 1.916 nan 8.150 nan 0.000 0.543 6 G N -0.391 108.444 108.800 0.058 0.000 3.268 6 G HA2 0.002 3.962 3.960 -0.000 0.000 0.287 6 G HA3 0.002 3.962 3.960 -0.000 0.000 0.287 6 G C 1.316 176.236 174.900 0.034 0.000 1.044 6 G CA 3.237 48.364 45.100 0.044 0.000 0.970 6 G HN 2.758 nan 8.290 nan 0.000 1.131 7 V N -2.094 117.842 119.914 0.037 0.000 2.944 7 V HA 0.701 4.821 4.120 -0.000 0.000 0.259 7 V C -0.864 175.252 176.094 0.037 0.000 0.849 7 V CA 0.175 62.493 62.300 0.029 0.000 0.976 7 V CB 0.574 32.407 31.823 0.016 0.000 0.997 7 V HN 1.119 nan 8.190 nan 0.000 0.498 8 E N 3.384 123.613 120.200 0.047 0.000 2.388 8 E HA 0.721 5.071 4.350 -0.000 0.000 0.280 8 E C -1.693 174.945 176.600 0.062 0.000 1.019 8 E CA -1.098 55.336 56.400 0.057 0.000 0.806 8 E CB 3.202 32.950 29.700 0.080 0.000 1.246 8 E HN 0.406 nan 8.360 nan 0.000 0.443 9 I N 1.984 122.593 120.570 0.066 0.000 2.503 9 I HA 0.281 4.451 4.170 -0.000 0.000 0.282 9 I C -2.485 173.691 176.117 0.099 0.000 1.059 9 I CA -1.840 59.500 61.300 0.068 0.000 1.081 9 I CB 2.137 40.165 38.000 0.046 0.000 1.210 9 I HN 0.321 nan 8.210 nan 0.000 0.450 10 P HA 0.463 nan 4.420 nan 0.000 0.297 10 P C -0.873 176.504 177.300 0.128 0.000 1.342 10 P CA -0.587 62.633 63.100 0.201 0.000 0.801 10 P CB 1.527 33.332 31.700 0.175 0.000 0.920 11 R N 2.880 123.459 120.500 0.132 0.000 2.740 11 R HA 0.327 4.667 4.340 -0.000 0.000 0.282 11 R C 0.292 176.637 176.300 0.074 0.000 0.969 11 R CA -0.779 55.369 56.100 0.080 0.000 0.918 11 R CB 0.596 30.931 30.300 0.060 0.000 1.175 11 R HN 0.488 nan 8.270 nan 0.000 0.464 12 N N 0.873 119.602 118.700 0.048 0.000 2.747 12 N HA -0.238 4.502 4.740 -0.000 0.000 0.249 12 N C -1.487 174.045 175.510 0.038 0.000 1.107 12 N CA 1.779 54.852 53.050 0.039 0.000 0.707 12 N CB -0.638 37.872 38.487 0.038 0.000 1.054 12 N HN 0.752 nan 8.380 nan 0.000 0.555 13 K N -1.893 118.525 120.400 0.031 0.000 2.578 13 K HA 0.495 4.815 4.320 -0.000 0.000 0.287 13 K C -0.549 176.046 176.600 -0.008 0.000 1.010 13 K CA -1.108 55.189 56.287 0.015 0.000 0.889 13 K CB 1.037 33.553 32.500 0.027 0.000 1.514 13 K HN 0.026 nan 8.250 nan 0.000 0.424 14 R N 0.257 120.746 120.500 -0.019 0.000 2.802 14 R HA -0.041 4.299 4.340 -0.000 0.000 0.264 14 R C 1.031 177.302 176.300 -0.048 0.000 0.996 14 R CA 0.205 56.288 56.100 -0.028 0.000 1.123 14 R CB 0.189 30.472 30.300 -0.029 0.000 0.996 14 R HN 0.459 nan 8.270 nan 0.000 0.444 15 V N 1.784 121.675 119.914 -0.039 0.000 2.379 15 V HA -0.185 3.935 4.120 -0.000 0.000 0.243 15 V C 1.761 177.817 176.094 -0.064 0.000 1.035 15 V CA 1.978 64.252 62.300 -0.043 0.000 1.035 15 V CB -0.514 31.298 31.823 -0.019 0.000 0.673 15 V HN 0.929 nan 8.190 nan 0.000 0.457 16 D N 0.194 120.563 120.400 -0.051 0.000 2.271 16 D HA -0.163 4.477 4.640 -0.000 0.000 0.207 16 D C 1.866 178.107 176.300 -0.099 0.000 0.983 16 D CA 1.225 55.192 54.000 -0.056 0.000 0.878 16 D CB -0.394 40.383 40.800 -0.038 0.000 0.920 16 D HN 0.369 nan 8.370 nan 0.000 0.479 17 V N 0.607 120.441 119.914 -0.133 0.000 2.685 17 V HA 0.070 4.190 4.120 -0.000 0.000 0.244 17 V C 2.686 178.536 176.094 -0.407 0.000 1.054 17 V CA 1.092 63.260 62.300 -0.221 0.000 1.076 17 V CB -0.119 31.596 31.823 -0.180 0.000 0.725 17 V HN 0.344 nan 8.190 nan 0.000 0.467 18 A N -0.338 122.295 122.820 -0.311 0.000 1.930 18 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 18 A C 2.102 179.540 177.584 -0.243 0.000 1.175 18 A CA 1.369 53.204 52.037 -0.337 0.000 0.627 18 A CB -0.482 18.450 19.000 -0.114 0.000 0.815 18 A HN 0.467 nan 8.150 nan 0.000 0.443 19 L N -0.381 120.757 121.223 -0.141 0.000 2.456 19 L HA -0.105 4.235 4.340 -0.000 0.000 0.224 19 L C 2.165 179.003 176.870 -0.053 0.000 1.148 19 L CA 1.309 56.115 54.840 -0.056 0.000 0.825 19 L CB -0.459 41.586 42.059 -0.025 0.000 0.937 19 L HN 0.345 nan 8.230 nan 0.000 0.450 20 T N -1.737 112.731 114.554 -0.143 0.000 3.055 20 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 20 T C 1.425 176.160 174.700 0.058 0.000 1.111 20 T CA 0.495 62.543 62.100 -0.087 0.000 1.118 20 T CB -0.153 68.636 68.868 -0.132 0.000 0.909 20 T HN 0.365 nan 8.240 nan 0.000 0.501 21 Y N 0.770 121.076 120.300 0.010 0.000 2.680 21 Y HA 0.145 4.695 4.550 -0.000 0.000 0.303 21 Y C 0.943 176.868 175.900 0.042 0.000 1.166 21 Y CA -0.454 57.659 58.100 0.022 0.000 1.344 21 Y CB -0.309 38.164 38.460 0.022 0.000 1.002 21 Y HN 0.195 nan 8.280 nan 0.000 0.537 22 I N -1.228 119.451 120.570 0.183 0.000 2.677 22 I HA -0.052 4.118 4.170 -0.000 0.000 0.305 22 I C 1.037 177.246 176.117 0.153 0.000 0.988 22 I CA -0.581 60.813 61.300 0.155 0.000 1.260 22 I CB 0.843 38.916 38.000 0.122 0.000 1.410 22 I HN 0.028 nan 8.210 nan 0.000 0.523 23 Y N 3.585 123.917 120.300 0.054 0.000 2.232 23 Y HA -0.061 4.489 4.550 -0.000 0.000 0.256 23 Y C 2.084 177.993 175.900 0.015 0.000 1.061 23 Y CA 1.728 59.848 58.100 0.034 0.000 1.059 23 Y CB -0.736 37.741 38.460 0.028 0.000 1.011 23 Y HN 0.570 nan 8.280 nan 0.000 0.472 24 G N 1.062 109.892 108.800 0.050 0.000 3.337 24 G HA2 0.168 4.128 3.960 -0.000 0.000 0.226 24 G HA3 0.168 4.128 3.960 -0.000 0.000 0.226 24 G C -0.324 174.495 174.900 -0.135 0.000 1.295 24 G CA 0.098 45.139 45.100 -0.098 0.000 1.427 24 G HN 0.249 nan 8.290 nan 0.000 0.535 25 I N -0.019 120.474 120.570 -0.129 0.000 2.534 25 I HA 0.467 4.637 4.170 -0.000 0.000 0.288 25 I C 0.574 176.611 176.117 -0.133 0.000 1.077 25 I CA -0.839 60.386 61.300 -0.124 0.000 1.051 25 I CB 2.222 40.227 38.000 0.007 0.000 1.234 25 I HN 0.121 nan 8.210 nan 0.000 0.425 26 G N 3.706 112.407 108.800 -0.165 0.000 3.075 26 G HA2 0.292 4.252 3.960 -0.000 0.000 0.253 26 G HA3 0.292 4.252 3.960 -0.000 0.000 0.253 26 G C 0.477 175.314 174.900 -0.106 0.000 1.353 26 G CA -0.271 44.750 45.100 -0.132 0.000 1.051 26 G HN 0.450 nan 8.290 nan 0.000 0.553 27 K N -0.558 119.788 120.400 -0.090 0.000 2.063 27 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 27 K C 2.668 179.225 176.600 -0.071 0.000 1.048 27 K CA 1.579 57.822 56.287 -0.073 0.000 0.928 27 K CB -0.608 31.856 32.500 -0.060 0.000 0.713 27 K HN 0.401 nan 8.250 nan 0.000 0.442 28 A N 1.110 123.875 122.820 -0.091 0.000 1.835 28 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 28 A C 2.152 179.677 177.584 -0.098 0.000 1.199 28 A CA 1.578 53.560 52.037 -0.092 0.000 0.615 28 A CB -0.536 18.394 19.000 -0.116 0.000 0.838 28 A HN 0.307 nan 8.150 nan 0.000 0.444 29 R N -0.598 119.794 120.500 -0.181 0.000 2.285 29 R HA 0.058 4.398 4.340 -0.000 0.000 0.213 29 R C 2.114 178.420 176.300 0.011 0.000 1.068 29 R CA 0.692 56.656 56.100 -0.226 0.000 1.004 29 R CB -0.270 29.605 30.300 -0.709 0.000 0.873 29 R HN 0.563 nan 8.270 nan 0.000 0.467 30 A N 0.892 123.703 122.820 -0.014 0.000 1.861 30 A HA -0.093 4.227 4.320 -0.000 0.000 0.212 30 A C 1.915 179.513 177.584 0.023 0.000 1.199 30 A CA 0.833 52.879 52.037 0.015 0.000 0.613 30 A CB -0.195 18.789 19.000 -0.027 0.000 0.846 30 A HN 0.120 nan 8.150 nan 0.000 0.446 31 K N -0.442 119.962 120.400 0.008 0.000 2.147 31 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 31 K C 1.428 178.057 176.600 0.049 0.000 1.049 31 K CA 1.228 57.526 56.287 0.018 0.000 0.936 31 K CB 0.012 32.514 32.500 0.004 0.000 0.722 31 K HN 0.302 nan 8.250 nan 0.000 0.446 32 E N -0.517 119.722 120.200 0.065 0.000 2.512 32 E HA -0.034 4.316 4.350 -0.000 0.000 0.195 32 E C 0.581 177.284 176.600 0.171 0.000 1.083 32 E CA 0.302 56.773 56.400 0.119 0.000 0.873 32 E CB 0.582 30.353 29.700 0.117 0.000 0.897 32 E HN 0.414 nan 8.360 nan 0.000 0.514 33 A N -0.615 122.271 122.820 0.111 0.000 1.964 33 A HA 0.165 4.485 4.320 -0.000 0.000 0.198 33 A C 1.931 179.578 177.584 0.105 0.000 1.599 33 A CA -0.242 51.816 52.037 0.034 0.000 0.968 33 A CB -0.244 18.686 19.000 -0.117 0.000 1.029 33 A HN 0.202 nan 8.150 nan 0.000 0.508 34 L N 0.645 121.908 121.223 0.067 0.000 2.187 34 L HA -0.207 4.133 4.340 -0.000 0.000 0.213 34 L C 2.539 179.452 176.870 0.071 0.000 1.100 34 L CA 1.859 56.735 54.840 0.060 0.000 0.765 34 L CB -0.304 41.775 42.059 0.033 0.000 0.904 34 L HN 0.692 nan 8.230 nan 0.000 0.437 35 E N 1.101 121.351 120.200 0.083 0.000 2.017 35 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 35 E C 1.870 178.524 176.600 0.090 0.000 0.997 35 E CA 1.417 57.864 56.400 0.078 0.000 0.804 35 E CB 0.076 29.824 29.700 0.080 0.000 0.757 35 E HN 0.425 nan 8.360 nan 0.000 0.448 36 K N -0.461 120.028 120.400 0.149 0.000 2.400 36 K HA 0.028 4.348 4.320 -0.000 0.000 0.194 36 K C 1.817 178.472 176.600 0.092 0.000 1.033 36 K CA 0.706 57.067 56.287 0.123 0.000 1.021 36 K CB 0.245 32.850 32.500 0.175 0.000 0.808 36 K HN 0.046 nan 8.250 nan 0.000 0.505 37 T N -0.703 113.947 114.554 0.160 0.000 3.054 37 T HA 0.049 4.399 4.350 -0.000 0.000 0.259 37 T C 1.098 175.830 174.700 0.054 0.000 1.092 37 T CA 1.069 63.245 62.100 0.127 0.000 1.121 37 T CB 0.013 68.983 68.868 0.170 0.000 0.912 37 T HN 0.488 nan 8.240 nan 0.000 0.489 38 G N 1.144 109.972 108.800 0.047 0.000 2.132 38 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.228 38 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.228 38 G C -0.001 174.913 174.900 0.023 0.000 1.000 38 G CA 0.113 45.228 45.100 0.025 0.000 0.693 38 G HN 0.583 nan 8.290 nan 0.000 0.515 39 I N 0.704 121.292 120.570 0.030 0.000 2.404 39 I HA 0.262 4.432 4.170 -0.000 0.000 0.293 39 I C 0.656 176.784 176.117 0.019 0.000 0.992 39 I CA -0.994 60.319 61.300 0.022 0.000 1.149 39 I CB 1.585 39.600 38.000 0.024 0.000 1.315 39 I HN 0.199 nan 8.210 nan 0.000 0.446 40 N N 7.230 125.938 118.700 0.013 0.000 2.412 40 N HA 0.026 4.766 4.740 -0.000 0.000 0.254 40 N C -1.923 173.592 175.510 0.008 0.000 1.232 40 N CA -0.872 52.184 53.050 0.010 0.000 0.880 40 N CB 1.461 39.953 38.487 0.007 0.000 1.076 40 N HN 0.288 nan 8.380 nan 0.000 0.458 41 P HA -0.069 nan 4.420 nan 0.000 0.214 41 P C 0.840 178.137 177.300 -0.005 0.000 1.162 41 P CA 1.437 64.537 63.100 -0.000 0.000 0.879 41 P CB -0.045 31.654 31.700 -0.001 0.000 0.786 42 A N -0.534 122.284 122.820 -0.003 0.000 2.131 42 A HA -0.090 4.230 4.320 -0.000 0.000 0.220 42 A C 1.002 178.584 177.584 -0.003 0.000 1.158 42 A CA 1.355 53.389 52.037 -0.005 0.000 0.665 42 A CB -1.970 17.029 19.000 -0.002 0.000 0.795 42 A HN 0.365 nan 8.150 nan 0.000 0.460 43 T N -0.993 113.560 114.554 -0.001 0.000 2.902 43 T HA 0.370 4.720 4.350 -0.000 0.000 0.301 43 T C 0.188 174.887 174.700 -0.001 0.000 1.012 43 T CA -0.580 61.520 62.100 0.001 0.000 1.151 43 T CB 0.642 69.512 68.868 0.003 0.000 0.946 43 T HN 0.409 nan 8.240 nan 0.000 0.542 44 R N 1.833 122.334 120.500 0.001 0.000 2.861 44 R HA 0.212 4.552 4.340 -0.000 0.000 0.268 44 R C 1.409 177.711 176.300 0.005 0.000 1.027 44 R CA 0.254 56.355 56.100 0.003 0.000 1.163 44 R CB 0.089 30.393 30.300 0.006 0.000 1.060 44 R HN 0.625 nan 8.270 nan 0.000 0.483 45 V N 3.006 122.925 119.914 0.008 0.000 2.346 45 V HA -0.181 3.939 4.120 -0.000 0.000 0.244 45 V C 1.866 177.968 176.094 0.014 0.000 1.037 45 V CA 2.191 64.498 62.300 0.011 0.000 1.029 45 V CB -0.420 31.413 31.823 0.017 0.000 0.663 45 V HN 0.912 nan 8.190 nan 0.000 0.454 46 K N -0.645 119.764 120.400 0.016 0.000 2.281 46 K HA -0.180 4.140 4.320 -0.000 0.000 0.203 46 K C 1.035 177.642 176.600 0.012 0.000 1.046 46 K CA 1.912 58.208 56.287 0.015 0.000 0.938 46 K CB -0.409 32.100 32.500 0.015 0.000 0.737 46 K HN 0.422 nan 8.250 nan 0.000 0.458 47 D N 0.954 121.360 120.400 0.010 0.000 2.328 47 D HA 0.070 4.710 4.640 -0.000 0.000 0.221 47 D C 0.114 176.419 176.300 0.008 0.000 1.072 47 D CA 0.035 54.040 54.000 0.009 0.000 0.850 47 D CB 0.215 41.019 40.800 0.007 0.000 0.922 47 D HN 0.139 nan 8.370 nan 0.000 0.516 48 L N 1.734 122.962 121.223 0.010 0.000 2.455 48 L HA 0.032 4.372 4.340 -0.000 0.000 0.272 48 L C 1.445 178.321 176.870 0.010 0.000 1.174 48 L CA 0.592 55.438 54.840 0.010 0.000 0.869 48 L CB 0.980 43.047 42.059 0.012 0.000 1.130 48 L HN -0.026 nan 8.230 nan 0.000 0.474 49 T N 3.163 117.723 114.554 0.009 0.000 5.978 49 T HA -0.070 4.280 4.350 -0.000 0.000 0.355 49 T C 1.082 175.787 174.700 0.008 0.000 0.861 49 T CA 0.314 62.419 62.100 0.008 0.000 1.159 49 T CB 0.567 69.439 68.868 0.007 0.000 1.192 49 T HN 0.685 nan 8.240 nan 0.000 0.306 50 E N -0.466 119.738 120.200 0.007 0.000 3.441 50 E HA 0.404 4.754 4.350 -0.000 0.000 0.195 50 E C 1.952 178.556 176.600 0.007 0.000 1.172 50 E CA 0.540 56.944 56.400 0.007 0.000 1.457 50 E CB -0.992 28.712 29.700 0.006 0.000 1.388 50 E HN 0.399 nan 8.360 nan 0.000 0.551 51 A N 1.292 124.115 122.820 0.004 0.000 2.084 51 A HA -0.231 4.089 4.320 -0.000 0.000 0.221 51 A C 1.879 179.466 177.584 0.005 0.000 1.161 51 A CA 1.924 53.963 52.037 0.003 0.000 0.653 51 A CB -0.615 18.385 19.000 0.000 0.000 0.802 51 A HN 0.409 nan 8.150 nan 0.000 0.457 52 E N -0.485 119.720 120.200 0.008 0.000 2.005 52 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 52 E C 2.000 178.610 176.600 0.016 0.000 0.987 52 E CA 1.178 57.585 56.400 0.012 0.000 0.814 52 E CB -0.345 29.362 29.700 0.012 0.000 0.772 52 E HN 0.342 nan 8.360 nan 0.000 0.453 53 V N 1.542 121.465 119.914 0.015 0.000 2.363 53 V HA -0.282 3.838 4.120 -0.000 0.000 0.254 53 V C 2.321 178.426 176.094 0.018 0.000 1.074 53 V CA 1.461 63.772 62.300 0.017 0.000 1.069 53 V CB -0.709 31.123 31.823 0.015 0.000 0.659 53 V HN 0.107 nan 8.190 nan 0.000 0.455 54 V N -0.201 119.721 119.914 0.014 0.000 2.231 54 V HA -0.219 3.901 4.120 -0.000 0.000 0.240 54 V C 2.523 178.627 176.094 0.017 0.000 1.039 54 V CA 2.166 64.474 62.300 0.013 0.000 0.998 54 V CB -0.782 31.045 31.823 0.006 0.000 0.639 54 V HN 0.407 nan 8.190 nan 0.000 0.451 55 R N -0.198 120.311 120.500 0.015 0.000 2.134 55 R HA -0.257 4.083 4.340 -0.000 0.000 0.248 55 R C 2.327 178.662 176.300 0.059 0.000 1.143 55 R CA 2.139 58.249 56.100 0.018 0.000 0.957 55 R CB -0.817 29.488 30.300 0.009 0.000 0.867 55 R HN 0.451 nan 8.270 nan 0.000 0.441 56 L N 0.722 121.981 121.223 0.059 0.000 1.971 56 L HA -0.280 4.060 4.340 -0.000 0.000 0.215 56 L C 2.839 179.738 176.870 0.047 0.000 1.072 56 L CA 1.697 56.577 54.840 0.066 0.000 0.758 56 L CB -0.303 41.778 42.059 0.037 0.000 0.889 56 L HN 0.209 nan 8.230 nan 0.000 0.433 57 R N 0.231 120.750 120.500 0.031 0.000 2.082 57 R HA -0.266 4.074 4.340 -0.000 0.000 0.234 57 R C 2.147 178.460 176.300 0.021 0.000 1.136 57 R CA 2.268 58.380 56.100 0.020 0.000 0.935 57 R CB -0.509 29.803 30.300 0.019 0.000 0.842 57 R HN 0.683 nan 8.270 nan 0.000 0.430 58 E N -0.838 119.377 120.200 0.025 0.000 2.463 58 E HA -0.232 4.118 4.350 -0.000 0.000 0.201 58 E C 1.443 178.067 176.600 0.040 0.000 1.045 58 E CA 0.891 57.301 56.400 0.016 0.000 0.872 58 E CB -0.245 29.454 29.700 -0.001 0.000 0.797 58 E HN 0.440 nan 8.360 nan 0.000 0.538 59 Y N 1.268 121.489 120.300 -0.131 0.000 2.222 59 Y HA 0.031 4.581 4.550 -0.000 0.000 0.290 59 Y C 2.237 177.938 175.900 -0.331 0.000 1.123 59 Y CA 0.481 58.450 58.100 -0.219 0.000 1.120 59 Y CB -0.620 37.720 38.460 -0.200 0.000 1.060 59 Y HN -0.070 nan 8.280 nan 0.000 0.508 60 V N 1.373 121.143 119.914 -0.240 0.000 2.250 60 V HA -0.344 3.776 4.120 -0.000 0.000 0.250 60 V C 2.272 178.277 176.094 -0.148 0.000 1.060 60 V CA 2.569 64.673 62.300 -0.326 0.000 1.030 60 V CB -0.619 31.139 31.823 -0.108 0.000 0.643 60 V HN 0.414 nan 8.190 nan 0.000 0.445 61 E N -0.637 119.534 120.200 -0.048 0.000 2.268 61 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 61 E C 1.895 178.491 176.600 -0.006 0.000 0.995 61 E CA 0.977 57.376 56.400 -0.001 0.000 0.836 61 E CB -0.107 29.600 29.700 0.012 0.000 0.763 61 E HN 0.681 nan 8.360 nan 0.000 0.491 62 N N -0.693 117.985 118.700 -0.037 0.000 2.454 62 N HA -0.039 4.701 4.740 -0.000 0.000 0.177 62 N C 1.627 177.103 175.510 -0.056 0.000 1.049 62 N CA 0.513 53.546 53.050 -0.028 0.000 0.887 62 N CB 0.393 38.866 38.487 -0.024 0.000 1.095 62 N HN -0.046 nan 8.380 nan 0.000 0.446 63 T N 0.064 114.512 114.554 -0.177 0.000 3.067 63 T HA 0.046 4.396 4.350 -0.000 0.000 0.257 63 T C -0.283 174.266 174.700 -0.252 0.000 1.105 63 T CA 0.572 62.490 62.100 -0.303 0.000 1.104 63 T CB 0.194 68.754 68.868 -0.513 0.000 0.925 63 T HN 0.160 nan 8.240 nan 0.000 0.498 64 W N 0.747 122.072 121.300 0.041 0.000 3.060 64 W HA 0.577 5.237 4.660 0.000 0.000 0.346 64 W C -0.483 176.054 176.519 0.030 0.000 1.194 64 W CA -1.497 55.862 57.345 0.023 0.000 1.105 64 W CB 0.923 30.380 29.460 -0.006 0.000 1.487 64 W HN -0.248 nan 8.180 nan 0.000 0.592 65 K N 1.788 122.368 120.400 0.301 0.000 2.316 65 K HA 0.598 4.918 4.320 -0.000 0.000 0.267 65 K C -0.540 176.175 176.600 0.191 0.000 1.025 65 K CA -0.083 56.315 56.287 0.185 0.000 0.896 65 K CB 0.430 33.009 32.500 0.131 0.000 1.124 65 K HN 0.315 nan 8.250 nan 0.000 0.451 66 L N 1.802 123.135 121.223 0.183 0.000 2.216 66 L HA 0.449 4.789 4.340 -0.000 0.000 0.260 66 L C 0.800 177.775 176.870 0.175 0.000 1.036 66 L CA -1.137 53.832 54.840 0.216 0.000 0.914 66 L CB 0.671 42.854 42.059 0.206 0.000 1.501 66 L HN 0.687 nan 8.230 nan 0.000 0.485 67 E N 0.483 120.805 120.200 0.204 0.000 3.600 67 E HA -0.317 4.033 4.350 -0.000 0.000 0.319 67 E C 1.178 177.691 176.600 -0.145 0.000 1.543 67 E CA 1.555 57.961 56.400 0.010 0.000 2.100 67 E CB -1.060 28.657 29.700 0.028 0.000 1.919 67 E HN 1.016 nan 8.360 nan 0.000 0.446 68 G N 1.136 109.865 108.800 -0.118 0.000 2.476 68 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 68 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 68 G C 1.196 176.052 174.900 -0.073 0.000 1.164 68 G CA 1.506 46.533 45.100 -0.120 0.000 0.768 68 G HN 0.422 nan 8.290 nan 0.000 0.560 69 E N 0.161 120.348 120.200 -0.021 0.000 2.147 69 E HA -0.161 4.189 4.350 -0.000 0.000 0.199 69 E C 2.383 178.995 176.600 0.019 0.000 1.005 69 E CA 0.886 57.291 56.400 0.008 0.000 0.810 69 E CB -0.299 29.421 29.700 0.035 0.000 0.736 69 E HN 0.549 nan 8.360 nan 0.000 0.460 70 L N 1.006 122.249 121.223 0.034 0.000 2.115 70 L HA -0.038 4.302 4.340 -0.000 0.000 0.200 70 L C 2.740 179.639 176.870 0.049 0.000 1.094 70 L CA 0.934 55.827 54.840 0.088 0.000 0.769 70 L CB -0.166 42.027 42.059 0.224 0.000 0.931 70 L HN -0.022 nan 8.230 nan 0.000 0.455 71 R N 0.394 120.848 120.500 -0.077 0.000 2.249 71 R HA -0.089 4.251 4.340 -0.000 0.000 0.230 71 R C 1.547 177.795 176.300 -0.087 0.000 1.121 71 R CA 1.203 57.216 56.100 -0.145 0.000 0.997 71 R CB -0.620 29.323 30.300 -0.596 0.000 0.867 71 R HN 0.403 nan 8.270 nan 0.000 0.465 72 A N 0.719 123.495 122.820 -0.073 0.000 2.169 72 A HA 0.030 4.350 4.320 -0.000 0.000 0.210 72 A C 1.819 179.390 177.584 -0.022 0.000 1.168 72 A CA 0.192 52.200 52.037 -0.048 0.000 0.813 72 A CB 0.072 19.042 19.000 -0.050 0.000 0.861 72 A HN 0.326 nan 8.150 nan 0.000 0.481 73 E N -0.217 119.980 120.200 -0.005 0.000 2.400 73 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 73 E C 1.490 178.095 176.600 0.007 0.000 1.012 73 E CA 0.542 56.945 56.400 0.005 0.000 0.875 73 E CB 0.319 30.031 29.700 0.019 0.000 0.859 73 E HN 0.270 nan 8.360 nan 0.000 0.498 74 V N 0.625 120.549 119.914 0.016 0.000 2.446 74 V HA -0.010 4.110 4.120 -0.000 0.000 0.244 74 V C 2.057 178.145 176.094 -0.011 0.000 1.039 74 V CA 1.624 63.936 62.300 0.020 0.000 1.045 74 V CB -0.063 31.799 31.823 0.064 0.000 0.681 74 V HN 0.317 nan 8.190 nan 0.000 0.459 75 A N -0.814 121.995 122.820 -0.018 0.000 2.235 75 A HA 0.412 4.732 4.320 -0.000 0.000 0.208 75 A C 1.865 179.421 177.584 -0.048 0.000 1.172 75 A CA 1.054 53.067 52.037 -0.039 0.000 0.786 75 A CB -0.386 18.595 19.000 -0.031 0.000 0.804 75 A HN 0.656 nan 8.150 nan 0.000 0.479 76 A N -0.658 122.140 122.820 -0.037 0.000 2.348 76 A HA 0.160 4.480 4.320 -0.000 0.000 0.224 76 A C 1.346 178.907 177.584 -0.039 0.000 1.227 76 A CA 0.264 52.281 52.037 -0.034 0.000 0.885 76 A CB -0.075 18.912 19.000 -0.021 0.000 0.933 76 A HN 0.408 nan 8.150 nan 0.000 0.506 77 N N 0.006 118.676 118.700 -0.050 0.000 2.405 77 N HA 0.111 4.851 4.740 -0.000 0.000 0.175 77 N C 1.327 176.776 175.510 -0.103 0.000 1.051 77 N CA 0.801 53.817 53.050 -0.056 0.000 0.899 77 N CB 0.047 38.509 38.487 -0.042 0.000 1.000 77 N HN 0.575 nan 8.380 nan 0.000 0.451 78 I N -0.041 120.440 120.570 -0.148 0.000 2.585 78 I HA 0.012 4.182 4.170 -0.000 0.000 0.254 78 I C 1.884 177.902 176.117 -0.166 0.000 1.129 78 I CA 0.526 61.668 61.300 -0.263 0.000 1.455 78 I CB 0.001 37.784 38.000 -0.361 0.000 1.111 78 I HN -0.183 nan 8.210 nan 0.000 0.433 79 K N 1.345 121.684 120.400 -0.103 0.000 2.442 79 K HA -0.099 4.221 4.320 -0.000 0.000 0.198 79 K C 2.093 178.663 176.600 -0.050 0.000 1.044 79 K CA 1.003 57.252 56.287 -0.063 0.000 0.948 79 K CB -0.207 32.266 32.500 -0.045 0.000 0.762 79 K HN 0.160 nan 8.250 nan 0.000 0.472 80 R N -0.411 120.055 120.500 -0.056 0.000 2.057 80 R HA 0.094 4.434 4.340 -0.000 0.000 0.224 80 R C 1.825 178.104 176.300 -0.035 0.000 1.136 80 R CA 0.805 56.883 56.100 -0.038 0.000 0.968 80 R CB -0.146 30.134 30.300 -0.033 0.000 0.863 80 R HN 0.144 nan 8.270 nan 0.000 0.433 81 L N 0.490 121.681 121.223 -0.053 0.000 2.265 81 L HA -0.120 4.220 4.340 -0.000 0.000 0.215 81 L C 2.285 179.142 176.870 -0.023 0.000 1.117 81 L CA 1.037 55.857 54.840 -0.035 0.000 0.782 81 L CB -0.237 41.792 42.059 -0.049 0.000 0.914 81 L HN 0.339 nan 8.230 nan 0.000 0.441 82 M N -0.973 118.605 119.600 -0.036 0.000 2.506 82 M HA -0.076 4.404 4.480 -0.000 0.000 0.260 82 M C 1.024 177.319 176.300 -0.008 0.000 1.104 82 M CA 0.942 56.232 55.300 -0.017 0.000 1.112 82 M CB -0.097 32.489 32.600 -0.022 0.000 1.401 82 M HN 0.124 nan 8.290 nan 0.000 0.473 83 D N 0.708 121.102 120.400 -0.011 0.000 2.338 83 D HA 0.035 4.675 4.640 -0.000 0.000 0.224 83 D C 1.703 178.005 176.300 0.002 0.000 0.967 83 D CA 0.758 54.755 54.000 -0.005 0.000 0.896 83 D CB -0.078 40.717 40.800 -0.008 0.000 1.028 83 D HN 0.425 nan 8.370 nan 0.000 0.493 84 I N -1.703 118.869 120.570 0.003 0.000 3.369 84 I HA 0.157 4.327 4.170 -0.000 0.000 0.288 84 I C 1.287 177.415 176.117 0.019 0.000 1.321 84 I CA 0.651 61.958 61.300 0.011 0.000 1.358 84 I CB -0.835 37.172 38.000 0.012 0.000 1.038 84 I HN 0.042 nan 8.210 nan 0.000 0.516 85 G N 1.374 110.184 108.800 0.018 0.000 2.200 85 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.267 85 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.267 85 G C 0.587 175.512 174.900 0.043 0.000 0.993 85 G CA 0.392 45.507 45.100 0.026 0.000 0.701 85 G HN 0.743 nan 8.290 nan 0.000 0.524 86 C N -0.685 118.642 119.300 0.045 0.000 2.692 86 C HA 0.314 4.774 4.460 -0.000 0.000 0.409 86 C C 2.093 177.142 174.990 0.098 0.000 1.284 86 C CA 0.417 59.480 59.018 0.076 0.000 1.909 86 C CB -0.225 27.554 27.740 0.065 0.000 2.713 86 C HN 0.730 nan 8.230 nan 0.000 0.649 87 Y N 3.308 123.623 120.300 0.025 0.000 2.145 87 Y HA -0.114 4.436 4.550 -0.000 0.000 0.286 87 Y C 2.605 178.528 175.900 0.038 0.000 1.145 87 Y CA 2.385 60.500 58.100 0.025 0.000 1.148 87 Y CB -0.491 37.980 38.460 0.017 0.000 0.981 87 Y HN 0.816 nan 8.280 nan 0.000 0.507 88 R N 0.140 120.575 120.500 -0.108 0.000 2.200 88 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 88 R C 2.177 178.444 176.300 -0.053 0.000 1.127 88 R CA 1.301 57.301 56.100 -0.166 0.000 0.989 88 R CB -0.704 29.636 30.300 0.066 0.000 0.869 88 R HN 0.583 nan 8.270 nan 0.000 0.459 89 G N 0.092 108.881 108.800 -0.017 0.000 2.539 89 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.215 89 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.215 89 G C 1.355 176.254 174.900 -0.000 0.000 1.141 89 G CA -0.069 45.053 45.100 0.037 0.000 0.806 89 G HN 0.201 nan 8.290 nan 0.000 0.533 90 L N -0.270 120.904 121.223 -0.082 0.000 2.131 90 L HA -0.001 4.339 4.340 -0.000 0.000 0.210 90 L C 2.986 179.777 176.870 -0.130 0.000 1.092 90 L CA 0.583 55.371 54.840 -0.087 0.000 0.759 90 L CB -0.285 41.724 42.059 -0.083 0.000 0.903 90 L HN 0.057 nan 8.230 nan 0.000 0.435 91 R N -0.495 119.861 120.500 -0.240 0.000 2.073 91 R HA -0.110 4.230 4.340 -0.000 0.000 0.234 91 R C 2.385 178.571 176.300 -0.190 0.000 1.134 91 R CA 1.380 57.324 56.100 -0.260 0.000 0.952 91 R CB -0.603 29.473 30.300 -0.375 0.000 0.850 91 R HN 0.395 nan 8.270 nan 0.000 0.433 92 H N -0.855 118.151 119.070 -0.107 0.000 2.423 92 H HA -0.048 4.508 4.556 -0.000 0.000 0.297 92 H C 2.016 177.312 175.328 -0.053 0.000 1.075 92 H CA 1.275 57.284 56.048 -0.066 0.000 1.342 92 H CB 0.137 29.867 29.762 -0.053 0.000 1.395 92 H HN -0.000 nan 8.280 nan 0.000 0.530 93 R N 1.451 121.986 120.500 0.059 0.000 2.127 93 R HA -0.137 4.203 4.340 -0.000 0.000 0.228 93 R C 2.202 178.504 176.300 0.004 0.000 1.125 93 R CA 1.931 58.044 56.100 0.022 0.000 0.904 93 R CB -0.136 30.165 30.300 0.002 0.000 0.831 93 R HN 0.285 nan 8.270 nan 0.000 0.431 94 R N -0.206 120.284 120.500 -0.017 0.000 2.356 94 R HA 0.189 4.529 4.340 -0.000 0.000 0.234 94 R C 0.013 176.295 176.300 -0.030 0.000 0.929 94 R CA 0.778 56.867 56.100 -0.019 0.000 1.084 94 R CB -0.204 30.086 30.300 -0.018 0.000 1.105 94 R HN 0.419 nan 8.270 nan 0.000 0.515 95 G N 1.771 110.545 108.800 -0.044 0.000 2.368 95 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.290 95 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.290 95 G C -0.479 174.376 174.900 -0.074 0.000 1.098 95 G CA 0.182 45.248 45.100 -0.057 0.000 1.073 95 G HN 0.290 nan 8.290 nan 0.000 0.511 96 L N 0.149 121.307 121.223 -0.108 0.000 2.309 96 L HA 0.642 4.982 4.340 -0.000 0.000 0.261 96 L C -1.759 175.026 176.870 -0.141 0.000 1.021 96 L CA -2.719 52.062 54.840 -0.098 0.000 0.823 96 L CB 2.176 44.192 42.059 -0.073 0.000 1.366 96 L HN 0.000 nan 8.230 nan 0.000 0.423 97 P HA 0.037 nan 4.420 nan 0.000 0.271 97 P C 0.003 177.236 177.300 -0.112 0.000 1.233 97 P CA -0.117 62.922 63.100 -0.103 0.000 0.789 97 P CB 1.469 33.136 31.700 -0.054 0.000 0.951 98 V N 0.902 120.757 119.914 -0.098 0.000 3.251 98 V HA 0.096 4.216 4.120 -0.000 0.000 0.239 98 V C 1.593 177.689 176.094 0.002 0.000 1.332 98 V CA 0.587 62.841 62.300 -0.077 0.000 1.224 98 V CB -0.318 31.433 31.823 -0.120 0.000 1.004 98 V HN 0.424 nan 8.190 nan 0.000 0.464 99 R N 1.963 122.462 120.500 -0.002 0.000 4.054 99 R HA 0.339 4.679 4.340 -0.000 0.000 0.227 99 R C 1.007 177.320 176.300 0.022 0.000 1.902 99 R CA 0.665 56.775 56.100 0.016 0.000 1.590 99 R CB -0.536 29.768 30.300 0.007 0.000 1.245 99 R HN 0.518 nan 8.270 nan 0.000 0.647 100 G N 1.545 110.368 108.800 0.038 0.000 2.341 100 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.278 100 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.278 100 G C -0.217 174.696 174.900 0.023 0.000 1.111 100 G CA -0.312 44.809 45.100 0.035 0.000 0.982 100 G HN 0.410 nan 8.290 nan 0.000 0.502 101 Q N -1.021 118.793 119.800 0.023 0.000 2.306 101 Q HA 0.700 5.040 4.340 -0.000 0.000 0.269 101 Q C 0.519 176.527 176.000 0.014 0.000 1.053 101 Q CA -1.013 54.797 55.803 0.011 0.000 0.879 101 Q CB 1.624 30.363 28.738 0.000 0.000 1.344 101 Q HN 0.712 nan 8.270 nan 0.000 0.464 102 R N -1.372 119.133 120.500 0.007 0.000 2.668 102 R HA 0.598 4.938 4.340 -0.000 0.000 0.279 102 R C -0.094 176.207 176.300 0.003 0.000 0.976 102 R CA -0.492 55.613 56.100 0.007 0.000 0.978 102 R CB 0.881 31.184 30.300 0.004 0.000 1.133 102 R HN 0.499 nan 8.270 nan 0.000 0.484 103 T N -0.117 114.440 114.554 0.004 0.000 3.043 103 T HA 0.162 4.512 4.350 -0.000 0.000 0.272 103 T C 1.315 176.015 174.700 0.000 0.000 0.990 103 T CA -0.338 61.762 62.100 0.001 0.000 0.897 103 T CB 0.014 68.883 68.868 0.002 0.000 1.111 103 T HN 0.604 nan 8.240 nan 0.000 0.529 104 R N 2.229 122.730 120.500 0.002 0.000 2.103 104 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 104 R C 1.182 177.482 176.300 -0.001 0.000 1.132 104 R CA 2.027 58.128 56.100 0.001 0.000 0.925 104 R CB -0.306 29.995 30.300 0.001 0.000 0.842 104 R HN 0.517 nan 8.270 nan 0.000 0.430 105 T N -1.676 112.878 114.554 -0.001 0.000 2.889 105 T HA 0.338 4.688 4.350 -0.000 0.000 0.278 105 T C 0.173 174.871 174.700 -0.003 0.000 0.995 105 T CA -0.836 61.263 62.100 -0.002 0.000 0.966 105 T CB 0.858 69.725 68.868 -0.002 0.000 1.237 105 T HN 0.373 nan 8.240 nan 0.000 0.591 106 N N 0.859 119.557 118.700 -0.004 0.000 1.177 106 N HA -0.331 4.409 4.740 -0.000 0.000 0.103 106 N C 1.049 176.555 175.510 -0.007 0.000 0.767 106 N CA 2.081 55.128 53.050 -0.005 0.000 0.829 106 N CB -1.621 36.863 38.487 -0.005 0.000 0.988 106 N HN 2.090 nan 8.380 nan 0.000 0.668 107 A N -1.800 121.014 122.820 -0.009 0.000 2.872 107 A HA -0.273 4.047 4.320 -0.000 0.000 0.273 107 A C 1.448 179.023 177.584 -0.015 0.000 1.442 107 A CA 1.781 53.810 52.037 -0.013 0.000 0.801 107 A CB -1.159 17.832 19.000 -0.015 0.000 1.031 107 A HN 0.494 nan 8.150 nan 0.000 0.582 108 R N -0.751 119.742 120.500 -0.011 0.000 2.119 108 R HA -0.037 4.303 4.340 -0.000 0.000 0.222 108 R C 2.159 178.452 176.300 -0.011 0.000 1.088 108 R CA 1.712 57.806 56.100 -0.010 0.000 0.984 108 R CB -0.992 29.303 30.300 -0.007 0.000 0.884 108 R HN 0.711 nan 8.270 nan 0.000 0.447 109 T N 0.762 115.309 114.554 -0.012 0.000 2.652 109 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 109 T C 1.860 176.551 174.700 -0.014 0.000 1.039 109 T CA 1.808 63.901 62.100 -0.011 0.000 1.153 109 T CB -0.120 68.742 68.868 -0.010 0.000 0.863 109 T HN 0.092 nan 8.240 nan 0.000 0.428 110 R N 1.109 121.595 120.500 -0.022 0.000 2.148 110 R HA 0.119 4.459 4.340 -0.000 0.000 0.223 110 R C 1.996 178.278 176.300 -0.030 0.000 1.088 110 R CA 1.424 57.504 56.100 -0.033 0.000 0.985 110 R CB -0.086 30.183 30.300 -0.052 0.000 0.880 110 R HN 0.272 nan 8.270 nan 0.000 0.451 111 K N -1.123 119.263 120.400 -0.024 0.000 2.323 111 K HA 0.243 4.563 4.320 -0.000 0.000 0.197 111 K C 0.341 176.933 176.600 -0.014 0.000 1.043 111 K CA 0.519 56.794 56.287 -0.020 0.000 0.997 111 K CB 0.590 33.079 32.500 -0.018 0.000 0.807 111 K HN 0.348 nan 8.250 nan 0.000 0.497 112 G N 1.851 110.644 108.800 -0.011 0.000 2.610 112 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.304 112 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.304 112 G C -2.830 172.066 174.900 -0.006 0.000 1.309 112 G CA -1.011 44.084 45.100 -0.007 0.000 0.906 112 G HN -0.048 nan 8.290 nan 0.000 0.521 113 P HA 0.283 nan 4.420 nan 0.000 0.269 113 P C -0.109 177.189 177.300 -0.004 0.000 1.215 113 P CA -0.096 63.001 63.100 -0.004 0.000 0.780 113 P CB 0.410 32.108 31.700 -0.003 0.000 0.898 114 R N 2.018 122.515 120.500 -0.004 0.000 2.401 114 R HA 0.119 4.459 4.340 -0.000 0.000 0.299 114 R C 0.718 177.016 176.300 -0.003 0.000 1.064 114 R CA 0.104 56.202 56.100 -0.004 0.000 1.000 114 R CB 0.204 30.502 30.300 -0.003 0.000 0.973 114 R HN 0.495 nan 8.270 nan 0.000 0.438 115 K N 1.760 122.158 120.400 -0.003 0.000 2.527 115 K HA 0.270 4.590 4.320 -0.000 0.000 0.240 115 K C -0.756 175.843 176.600 -0.002 0.000 0.989 115 K CA -0.613 55.672 56.287 -0.003 0.000 0.985 115 K CB 1.460 33.958 32.500 -0.003 0.000 1.221 115 K HN 0.243 nan 8.250 nan 0.000 0.458 116 T N 0.000 114.553 114.554 -0.002 0.000 3.816 116 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 116 T CA 0.000 62.099 62.100 -0.002 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