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 1com_1_L DATA FIRST_RESID 2 DATA SEQUENCE MIRGIRGATT VERDTEEEIL QKTKQLLEKI IEENHTKPED VVQMLLSATP DATA SEQUENCE DLHAVFPAKA VRELSGWQYV PVTCMQEMDV TGGLKKCIRV MMTVQTDVPQ DATA SEQUENCE DQIRHVYLEK AVVL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.308 176.300 0.014 0.000 1.140 2 M CA 0.000 55.307 55.300 0.012 0.000 0.988 2 M CB 0.000 32.609 32.600 0.014 0.000 1.302 3 I N 1.156 121.736 120.570 0.017 0.000 2.530 3 I HA 0.760 nan 4.170 nan 0.000 0.297 3 I C -1.042 175.092 176.117 0.029 0.000 1.011 3 I CA -1.093 60.219 61.300 0.020 0.000 1.107 3 I CB 1.523 39.534 38.000 0.018 0.000 1.285 3 I HN 0.091 8.312 8.210 0.018 0.000 0.436 4 R N 3.859 124.381 120.500 0.036 0.000 2.651 4 R HA 0.362 nan 4.340 nan 0.000 0.278 4 R C -1.175 175.165 176.300 0.067 0.000 1.010 4 R CA -1.523 54.608 56.100 0.051 0.000 0.896 4 R CB 4.707 35.036 30.300 0.047 0.000 1.211 4 R HN 0.814 9.105 8.270 0.035 0.000 0.456 5 G N 0.966 109.819 108.800 0.089 0.000 2.467 5 G HA2 0.526 nan 3.960 nan 0.000 0.257 5 G HA3 0.526 nan 3.960 nan 0.000 0.257 5 G C -1.648 173.359 174.900 0.179 0.000 1.227 5 G CA -0.881 44.281 45.100 0.105 0.000 0.835 5 G HN 0.349 8.693 8.290 0.090 0.000 0.556 6 I N 0.618 121.282 120.570 0.156 0.000 2.509 6 I HA 0.310 nan 4.170 nan 0.000 0.293 6 I C -1.515 174.718 176.117 0.193 0.000 1.020 6 I CA -0.693 60.731 61.300 0.206 0.000 1.088 6 I CB 3.215 41.250 38.000 0.058 0.000 1.267 6 I HN 0.396 8.670 8.210 0.108 0.000 0.430 7 R N 3.669 124.349 120.500 0.301 0.000 2.803 7 R HA 0.893 nan 4.340 nan 0.000 0.276 7 R C -1.208 175.019 176.300 -0.121 0.000 0.978 7 R CA -2.466 53.656 56.100 0.036 0.000 0.939 7 R CB 4.208 34.477 30.300 -0.051 0.000 1.179 7 R HN 0.484 9.088 8.270 0.556 0.000 0.472 8 G N -2.225 106.420 108.800 -0.258 0.000 2.677 8 G HA2 0.805 nan 3.960 nan 0.000 0.291 8 G HA3 0.805 nan 3.960 nan 0.000 0.291 8 G C -3.241 171.417 174.900 -0.404 0.000 1.435 8 G CA -0.197 44.633 45.100 -0.451 0.000 0.826 8 G HN -0.115 8.072 8.290 -0.173 0.000 0.491 9 A N -1.917 120.662 122.820 -0.403 0.000 2.566 9 A HA 0.933 nan 4.320 nan 0.000 0.297 9 A C -2.734 174.818 177.584 -0.052 0.000 1.059 9 A CA -0.445 51.520 52.037 -0.120 0.000 0.691 9 A CB 3.100 22.154 19.000 0.090 0.000 1.282 9 A HN -0.095 7.752 8.150 -0.506 0.000 0.401 10 T N 1.517 116.061 114.554 -0.017 0.000 2.816 10 T HA 0.584 nan 4.350 nan 0.000 0.299 10 T C -2.287 172.417 174.700 0.006 0.000 1.230 10 T CA -1.464 60.633 62.100 -0.003 0.000 1.007 10 T CB 3.083 71.934 68.868 -0.029 0.000 1.289 10 T HN 0.691 8.922 8.240 -0.015 0.000 0.508 11 T N -1.850 112.707 114.554 0.006 0.000 2.916 11 T HA 0.808 nan 4.350 nan 0.000 0.292 11 T C -1.036 173.661 174.700 -0.004 0.000 1.055 11 T CA -2.640 59.462 62.100 0.003 0.000 1.009 11 T CB 2.588 71.462 68.868 0.010 0.000 1.118 11 T HN -0.109 8.136 8.240 0.007 0.000 0.497 12 V N -4.561 115.348 119.914 -0.008 0.000 2.715 12 V HA 0.664 nan 4.120 nan 0.000 0.310 12 V C -1.181 174.910 176.094 -0.006 0.000 1.054 12 V CA -2.981 59.313 62.300 -0.009 0.000 0.928 12 V CB 2.166 33.981 31.823 -0.014 0.000 1.007 12 V HN 0.035 8.220 8.190 -0.008 0.000 0.437 13 E N 2.210 122.407 120.200 -0.005 0.000 2.076 13 E HA -0.097 nan 4.350 nan 0.000 0.190 13 E C 0.291 176.889 176.600 -0.003 0.000 0.979 13 E CA 1.823 58.221 56.400 -0.003 0.000 0.807 13 E CB 0.941 30.639 29.700 -0.003 0.000 0.761 13 E HN 0.043 8.719 8.360 -0.006 -0.320 0.454 14 R N -2.413 118.085 120.500 -0.005 0.000 2.744 14 R HA 0.251 nan 4.340 nan 0.000 0.279 14 R C -1.625 174.672 176.300 -0.006 0.000 0.977 14 R CA -1.291 54.806 56.100 -0.004 0.000 0.906 14 R CB 2.685 32.983 30.300 -0.004 0.000 1.197 14 R HN -0.627 7.867 8.270 -0.007 -0.229 0.463 15 D N 2.628 123.027 120.400 -0.002 0.000 2.551 15 D HA -0.022 nan 4.640 nan 0.000 0.223 15 D C -0.748 175.549 176.300 -0.004 0.000 1.144 15 D CA 0.125 54.123 54.000 -0.003 0.000 1.025 15 D CB -0.918 39.891 40.800 0.014 0.000 1.085 15 D HN 0.142 8.514 8.370 0.003 0.000 0.506 16 T N -0.052 114.496 114.554 -0.010 0.000 2.907 16 T HA 0.327 nan 4.350 nan 0.000 0.290 16 T C 0.423 175.114 174.700 -0.015 0.000 1.066 16 T CA -2.253 59.841 62.100 -0.011 0.000 1.012 16 T CB 3.185 72.047 68.868 -0.009 0.000 1.184 16 T HN -0.604 7.628 8.240 -0.013 0.000 0.522 17 E N 0.764 120.955 120.200 -0.014 0.000 2.072 17 E HA -0.282 nan 4.350 nan 0.000 0.190 17 E C 1.924 178.517 176.600 -0.012 0.000 0.982 17 E CA 3.123 59.515 56.400 -0.014 0.000 0.803 17 E CB 0.151 29.845 29.700 -0.010 0.000 0.755 17 E HN 0.359 8.712 8.360 -0.012 0.000 0.453 18 E N -0.975 119.219 120.200 -0.011 0.000 2.033 18 E HA -0.361 nan 4.350 nan 0.000 0.199 18 E C 1.993 178.585 176.600 -0.014 0.000 1.011 18 E CA 3.403 59.797 56.400 -0.011 0.000 0.815 18 E CB -0.404 29.291 29.700 -0.009 0.000 0.755 18 E HN 0.231 8.585 8.360 -0.010 0.000 0.451 19 E N -0.890 119.302 120.200 -0.013 0.000 2.077 19 E HA -0.273 nan 4.350 nan 0.000 0.193 19 E C 2.608 179.197 176.600 -0.018 0.000 0.989 19 E CA 2.768 59.159 56.400 -0.015 0.000 0.800 19 E CB -0.110 29.582 29.700 -0.013 0.000 0.746 19 E HN -0.789 7.564 8.360 -0.012 0.000 0.452 20 I N -0.493 120.065 120.570 -0.019 0.000 2.315 20 I HA -0.451 nan 4.170 nan 0.000 0.248 20 I C 2.119 178.223 176.117 -0.021 0.000 1.117 20 I CA 3.844 65.131 61.300 -0.022 0.000 1.404 20 I CB 0.036 38.022 38.000 -0.024 0.000 1.071 20 I HN -0.735 7.464 8.210 -0.018 0.000 0.419 21 L N -1.635 119.577 121.223 -0.019 0.000 2.109 21 L HA -0.412 nan 4.340 nan 0.000 0.207 21 L C 1.987 178.838 176.870 -0.031 0.000 1.086 21 L CA 3.170 57.997 54.840 -0.022 0.000 0.760 21 L CB -0.698 41.352 42.059 -0.015 0.000 0.910 21 L HN 0.019 8.240 8.230 -0.016 0.000 0.437 22 Q N 0.053 119.837 119.800 -0.027 0.000 2.050 22 Q HA -0.375 nan 4.340 nan 0.000 0.202 22 Q C 2.495 178.474 176.000 -0.035 0.000 0.980 22 Q CA 3.702 59.487 55.803 -0.030 0.000 0.840 22 Q CB -0.056 28.668 28.738 -0.022 0.000 0.898 22 Q HN 0.309 8.566 8.270 -0.022 0.000 0.424 23 K N -1.408 118.972 120.400 -0.032 0.000 2.062 23 K HA -0.159 nan 4.320 nan 0.000 0.205 23 K C 2.656 179.227 176.600 -0.048 0.000 1.051 23 K CA 2.148 58.414 56.287 -0.035 0.000 0.941 23 K CB -0.480 32.004 32.500 -0.027 0.000 0.719 23 K HN 0.043 8.277 8.250 -0.028 0.000 0.440 24 T N 3.393 117.917 114.554 -0.049 0.000 2.720 24 T HA -0.314 nan 4.350 nan 0.000 0.268 24 T C 1.772 176.418 174.700 -0.090 0.000 1.037 24 T CA 5.059 67.121 62.100 -0.064 0.000 1.144 24 T CB -0.718 68.118 68.868 -0.053 0.000 0.864 24 T HN -0.111 8.105 8.240 -0.040 0.000 0.444 25 K N 1.293 121.641 120.400 -0.086 0.000 2.026 25 K HA -0.457 nan 4.320 nan 0.000 0.208 25 K C 1.901 178.434 176.600 -0.112 0.000 1.048 25 K CA 3.669 59.890 56.287 -0.111 0.000 0.929 25 K CB -0.126 32.321 32.500 -0.088 0.000 0.713 25 K HN 0.076 8.286 8.250 -0.068 0.000 0.439 26 Q N -1.699 118.052 119.800 -0.082 0.000 2.167 26 Q HA -0.294 nan 4.340 nan 0.000 0.202 26 Q C 2.904 178.856 176.000 -0.080 0.000 0.970 26 Q CA 2.812 58.572 55.803 -0.072 0.000 0.855 26 Q CB -0.036 28.672 28.738 -0.051 0.000 0.911 26 Q HN -0.550 7.679 8.270 -0.069 0.000 0.438 27 L N 0.788 121.960 121.223 -0.087 0.000 2.005 27 L HA -0.279 nan 4.340 nan 0.000 0.207 27 L C 1.179 177.976 176.870 -0.121 0.000 1.072 27 L CA 2.967 57.749 54.840 -0.096 0.000 0.744 27 L CB -0.336 41.666 42.059 -0.096 0.000 0.895 27 L HN -0.221 7.869 8.230 -0.082 0.091 0.433 28 L N -1.674 119.457 121.223 -0.153 0.000 1.971 28 L HA -0.628 nan 4.340 nan 0.000 0.215 28 L C 2.009 178.760 176.870 -0.199 0.000 1.072 28 L CA 3.762 58.474 54.840 -0.213 0.000 0.758 28 L CB -0.908 40.968 42.059 -0.305 0.000 0.889 28 L HN 0.047 8.189 8.230 -0.146 0.000 0.433 29 E N -1.962 118.133 120.200 -0.174 0.000 2.136 29 E HA -0.510 nan 4.350 nan 0.000 0.202 29 E C 2.610 179.160 176.600 -0.084 0.000 1.019 29 E CA 3.283 59.611 56.400 -0.120 0.000 0.819 29 E CB -0.499 29.148 29.700 -0.088 0.000 0.739 29 E HN 0.083 8.337 8.360 -0.177 0.000 0.458 30 K N -0.991 119.358 120.400 -0.084 0.000 2.062 30 K HA -0.153 nan 4.320 nan 0.000 0.205 30 K C 2.281 178.832 176.600 -0.081 0.000 1.051 30 K CA 1.930 58.175 56.287 -0.071 0.000 0.941 30 K CB -0.490 31.972 32.500 -0.064 0.000 0.719 30 K HN -0.787 7.395 8.250 -0.093 0.012 0.440 31 I N 0.549 121.063 120.570 -0.094 0.000 2.099 31 I HA -0.575 nan 4.170 nan 0.000 0.239 31 I C 1.830 177.904 176.117 -0.072 0.000 1.066 31 I CA 4.337 65.585 61.300 -0.088 0.000 1.324 31 I CB -0.086 37.864 38.000 -0.085 0.000 1.037 31 I HN -0.218 7.858 8.210 -0.106 0.071 0.401 32 I N -0.893 119.647 120.570 -0.049 0.000 2.118 32 I HA -0.737 nan 4.170 nan 0.000 0.241 32 I C 1.992 178.094 176.117 -0.025 0.000 1.070 32 I CA 4.566 65.875 61.300 0.015 0.000 1.327 32 I CB -0.526 37.497 38.000 0.038 0.000 1.034 32 I HN 0.037 8.198 8.210 -0.081 0.000 0.405 33 E N -1.192 118.981 120.200 -0.044 0.000 2.049 33 E HA -0.381 nan 4.350 nan 0.000 0.198 33 E C 2.805 179.298 176.600 -0.178 0.000 1.007 33 E CA 3.165 59.531 56.400 -0.056 0.000 0.809 33 E CB -0.365 29.312 29.700 -0.038 0.000 0.749 33 E HN -0.174 8.160 8.360 -0.043 0.000 0.450 34 E N -4.191 115.898 120.200 -0.184 0.000 2.274 34 E HA -0.196 nan 4.350 nan 0.000 0.194 34 E C 1.065 177.404 176.600 -0.435 0.000 0.996 34 E CA 2.044 58.291 56.400 -0.255 0.000 0.840 34 E CB 0.349 29.964 29.700 -0.142 0.000 0.772 34 E HN -0.368 7.916 8.360 -0.126 0.000 0.491 35 N N -4.790 113.696 118.700 -0.356 0.000 2.184 35 N HA 0.173 nan 4.740 nan 0.000 0.206 35 N C -0.413 174.972 175.510 -0.208 0.000 1.151 35 N CA 0.157 53.038 53.050 -0.283 0.000 0.878 35 N CB 1.804 40.220 38.487 -0.118 0.000 1.014 35 N HN -0.295 7.817 8.380 -0.236 0.126 0.512 36 H N -3.800 115.287 119.070 0.029 0.000 2.770 36 H HA -0.344 nan 4.556 nan 0.000 0.309 36 H C -0.973 174.388 175.328 0.054 0.000 1.206 36 H CA 0.832 56.903 56.048 0.038 0.000 1.147 36 H CB -3.255 26.519 29.762 0.021 0.000 1.422 36 H HN 0.242 8.256 8.280 -0.362 0.049 0.420 37 T N 1.234 115.862 114.554 0.124 0.000 2.901 37 T HA -0.030 nan 4.350 nan 0.000 0.301 37 T C -0.485 174.304 174.700 0.148 0.000 1.012 37 T CA 1.158 63.344 62.100 0.144 0.000 1.135 37 T CB 0.457 69.445 68.868 0.201 0.000 0.936 37 T HN -0.484 7.808 8.240 0.087 0.000 0.539 38 K N 4.329 124.747 120.400 0.030 0.000 2.182 38 K HA 0.458 nan 4.320 nan 0.000 0.262 38 K C -0.011 176.400 176.600 -0.315 0.000 0.957 38 K CA -3.981 52.260 56.287 -0.077 0.000 0.842 38 K CB 0.102 32.560 32.500 -0.069 0.000 1.099 38 K HN 0.018 8.278 8.250 0.017 0.000 0.438 39 P HA -0.244 nan 4.420 nan 0.000 0.216 39 P C 0.988 177.960 177.300 -0.546 0.000 1.150 39 P CA 2.511 64.924 63.100 -1.145 0.000 0.843 39 P CB 0.053 30.937 31.700 -1.361 0.000 0.787 40 E N -2.750 117.260 120.200 -0.318 0.000 2.347 40 E HA -0.177 nan 4.350 nan 0.000 0.196 40 E C 0.874 177.393 176.600 -0.134 0.000 1.008 40 E CA 1.929 58.221 56.400 -0.180 0.000 0.852 40 E CB -1.520 28.106 29.700 -0.124 0.000 0.783 40 E HN 0.525 8.679 8.360 -0.305 0.022 0.505 41 D N -0.542 119.776 120.400 -0.137 0.000 2.328 41 D HA 0.164 nan 4.640 nan 0.000 0.221 41 D C -1.537 174.726 176.300 -0.062 0.000 1.072 41 D CA 0.503 54.457 54.000 -0.077 0.000 0.850 41 D CB 0.904 41.675 40.800 -0.048 0.000 0.922 41 D HN -0.268 7.830 8.370 -0.183 0.163 0.516 42 V N 0.793 120.647 119.914 -0.099 0.000 2.406 42 V HA 0.117 nan 4.120 nan 0.000 0.272 42 V C 0.813 176.897 176.094 -0.018 0.000 1.043 42 V CA 0.490 62.768 62.300 -0.036 0.000 0.915 42 V CB 0.551 32.351 31.823 -0.038 0.000 0.988 42 V HN -0.439 7.481 8.190 -0.165 0.171 0.466 43 V N 8.165 128.084 119.914 0.009 0.000 2.427 43 V HA -0.156 nan 4.120 nan 0.000 0.248 43 V C -0.258 175.851 176.094 0.025 0.000 1.051 43 V CA 2.345 64.652 62.300 0.012 0.000 1.048 43 V CB 0.202 32.034 31.823 0.016 0.000 0.666 43 V HN 0.821 9.022 8.190 0.020 0.000 0.456 44 Q N -8.575 111.253 119.800 0.048 0.000 3.012 44 Q HA 0.122 nan 4.340 nan 0.000 0.285 44 Q C -2.737 173.307 176.000 0.073 0.000 0.922 44 Q CA -0.420 55.417 55.803 0.056 0.000 0.813 44 Q CB 2.096 30.856 28.738 0.036 0.000 1.779 44 Q HN -0.810 7.495 8.270 0.058 0.000 0.500 45 M N 0.418 120.060 119.600 0.071 0.000 2.324 45 M HA 0.646 nan 4.480 nan 0.000 0.288 45 M C -2.643 173.679 176.300 0.037 0.000 1.097 45 M CA -0.471 54.868 55.300 0.066 0.000 0.928 45 M CB 4.361 37.018 32.600 0.096 0.000 1.648 45 M HN 0.411 8.738 8.290 0.060 0.000 0.460 46 L N 3.568 124.807 121.223 0.027 0.000 2.317 46 L HA 0.782 nan 4.340 nan 0.000 0.281 46 L C -1.736 175.141 176.870 0.011 0.000 1.024 46 L CA -0.852 53.998 54.840 0.016 0.000 0.810 46 L CB 2.274 44.343 42.059 0.016 0.000 1.240 46 L HN 0.774 9.022 8.230 0.030 0.000 0.427 47 L N 3.123 124.353 121.223 0.012 0.000 2.381 47 L HA 0.647 nan 4.340 nan 0.000 0.274 47 L C -1.909 174.974 176.870 0.022 0.000 0.988 47 L CA -0.602 54.245 54.840 0.011 0.000 0.824 47 L CB 2.682 44.749 42.059 0.013 0.000 1.263 47 L HN 0.494 8.732 8.230 0.013 0.000 0.410 48 S N 1.910 117.619 115.700 0.014 0.000 2.532 48 S HA 0.867 nan 4.470 nan 0.000 0.301 48 S C -1.594 173.010 174.600 0.006 0.000 1.083 48 S CA -2.036 56.174 58.200 0.016 0.000 1.025 48 S CB 2.593 65.800 63.200 0.013 0.000 1.056 48 S HN 0.846 9.159 8.310 0.006 0.000 0.494 49 A N 0.913 123.732 122.820 -0.002 0.000 2.435 49 A HA 0.789 nan 4.320 nan 0.000 0.304 49 A C -1.175 176.385 177.584 -0.040 0.000 1.064 49 A CA -1.498 50.523 52.037 -0.026 0.000 0.727 49 A CB 3.291 22.262 19.000 -0.048 0.000 1.284 49 A HN 0.068 8.220 8.150 0.003 0.000 0.415 50 T N -1.265 113.264 114.554 -0.041 0.000 2.856 50 T HA 0.194 nan 4.350 nan 0.000 0.306 50 T C -0.834 173.819 174.700 -0.078 0.000 1.062 50 T CA -1.651 60.425 62.100 -0.040 0.000 1.083 50 T CB -1.229 67.625 68.868 -0.023 0.000 0.984 50 T HN 0.057 8.276 8.240 -0.035 0.000 0.542 51 P HA -0.062 nan 4.420 nan 0.000 0.231 51 P C -0.273 176.982 177.300 -0.076 0.000 1.158 51 P CA 1.825 64.883 63.100 -0.070 0.000 0.763 51 P CB -0.318 31.385 31.700 0.006 0.000 0.805 52 D N -5.393 114.976 120.400 -0.051 0.000 2.355 52 D HA -0.129 nan 4.640 nan 0.000 0.218 52 D C -0.436 175.836 176.300 -0.046 0.000 1.004 52 D CA 0.452 54.461 54.000 0.016 0.000 0.880 52 D CB -0.717 40.093 40.800 0.016 0.000 0.911 52 D HN 0.276 8.532 8.370 -0.051 0.084 0.528 53 L N -0.281 120.793 121.223 -0.247 0.000 2.313 53 L HA 0.182 nan 4.340 nan 0.000 0.283 53 L C -0.455 176.096 176.870 -0.532 0.000 1.013 53 L CA -0.588 54.110 54.840 -0.237 0.000 0.816 53 L CB 1.644 43.612 42.059 -0.151 0.000 1.236 53 L HN -0.413 7.586 8.230 -0.287 0.059 0.419 54 H N 2.914 121.934 119.070 -0.082 0.000 3.680 54 H HA 0.128 nan 4.556 nan 0.000 0.260 54 H C 0.178 175.424 175.328 -0.137 0.000 1.183 54 H CA 0.071 56.050 56.048 -0.115 0.000 1.159 54 H CB 2.083 31.793 29.762 -0.086 0.000 1.567 54 H HN 0.334 9.103 8.280 -0.046 -0.517 0.648 55 A N 0.132 122.934 122.820 -0.030 0.000 1.929 55 A HA -0.089 nan 4.320 nan 0.000 0.216 55 A C -0.794 176.735 177.584 -0.091 0.000 1.176 55 A CA 1.663 53.675 52.037 -0.043 0.000 0.628 55 A CB 1.041 20.024 19.000 -0.027 0.000 0.816 55 A HN -0.494 7.854 8.150 -0.042 -0.223 0.444 56 V N -4.493 115.340 119.914 -0.135 0.000 3.225 56 V HA 0.163 nan 4.120 nan 0.000 0.293 56 V C -2.055 173.940 176.094 -0.164 0.000 1.405 56 V CA -1.113 61.105 62.300 -0.137 0.000 1.038 56 V CB 2.325 34.130 31.823 -0.031 0.000 1.123 56 V HN -0.825 7.282 8.190 -0.140 0.000 0.447 57 F N 3.532 123.474 119.950 -0.013 0.000 2.543 57 F HA 0.275 nan 4.527 nan 0.000 0.375 57 F C 0.094 175.879 175.800 -0.025 0.000 1.075 57 F CA -2.371 55.617 58.000 -0.019 0.000 1.225 57 F CB -0.441 38.552 39.000 -0.012 0.000 1.099 57 F HN 0.189 8.483 8.300 -0.010 0.000 0.561 58 P HA -0.163 nan 4.420 nan 0.000 0.223 58 P C 0.110 177.440 177.300 0.049 0.000 1.151 58 P CA 1.465 64.603 63.100 0.063 0.000 0.787 58 P CB -0.136 31.582 31.700 0.030 0.000 0.788 59 A N -1.151 121.713 122.820 0.072 0.000 1.986 59 A HA -0.303 nan 4.320 nan 0.000 0.220 59 A C 1.863 179.456 177.584 0.015 0.000 1.171 59 A CA 2.996 55.045 52.037 0.020 0.000 0.640 59 A CB -0.965 18.023 19.000 -0.021 0.000 0.811 59 A HN -0.296 7.905 8.150 0.122 0.023 0.451 60 K N -1.533 118.897 120.400 0.050 0.000 2.281 60 K HA -0.264 nan 4.320 nan 0.000 0.203 60 K C 1.935 178.536 176.600 0.002 0.000 1.046 60 K CA 2.400 58.707 56.287 0.034 0.000 0.938 60 K CB -0.126 32.415 32.500 0.069 0.000 0.737 60 K HN -0.459 7.823 8.250 0.103 0.029 0.458 61 A N -1.143 121.669 122.820 -0.013 0.000 2.119 61 A HA -0.054 nan 4.320 nan 0.000 0.216 61 A C 2.336 179.873 177.584 -0.079 0.000 1.152 61 A CA 2.404 54.414 52.037 -0.045 0.000 0.708 61 A CB -0.482 18.484 19.000 -0.057 0.000 0.805 61 A HN -0.217 7.784 8.150 -0.002 0.148 0.460 62 V N -0.235 119.635 119.914 -0.073 0.000 2.407 62 V HA -0.430 nan 4.120 nan 0.000 0.248 62 V C 2.106 178.175 176.094 -0.042 0.000 1.055 62 V CA 4.004 66.248 62.300 -0.094 0.000 1.049 62 V CB -0.739 31.065 31.823 -0.032 0.000 0.662 62 V HN 0.101 8.111 8.190 -0.047 0.151 0.455 63 R N -3.148 117.341 120.500 -0.018 0.000 2.293 63 R HA -0.222 nan 4.340 nan 0.000 0.219 63 R C 1.051 177.343 176.300 -0.014 0.000 1.091 63 R CA 2.045 58.140 56.100 -0.008 0.000 1.004 63 R CB -0.368 29.924 30.300 -0.013 0.000 0.865 63 R HN -0.600 7.649 8.270 -0.019 0.009 0.469 64 E N -1.945 118.234 120.200 -0.035 0.000 2.437 64 E HA -0.037 nan 4.350 nan 0.000 0.189 64 E C -0.397 176.178 176.600 -0.042 0.000 1.054 64 E CA -0.190 56.190 56.400 -0.034 0.000 0.874 64 E CB 0.743 30.418 29.700 -0.041 0.000 1.011 64 E HN -0.550 7.591 8.360 -0.053 0.187 0.474 65 L N 0.868 122.064 121.223 -0.046 0.000 2.294 65 L HA 0.285 nan 4.340 nan 0.000 0.283 65 L C -0.891 176.075 176.870 0.160 0.000 1.015 65 L CA -1.480 53.336 54.840 -0.040 0.000 0.831 65 L CB 1.237 43.082 42.059 -0.356 0.000 1.217 65 L HN -0.397 7.633 8.230 -0.036 0.178 0.420 66 S N 5.443 121.232 115.700 0.148 0.000 2.546 66 S HA -0.231 nan 4.470 nan 0.000 0.290 66 S C 0.467 175.205 174.600 0.230 0.000 1.262 66 S CA 1.944 60.233 58.200 0.148 0.000 1.083 66 S CB -0.128 63.128 63.200 0.094 0.000 0.859 66 S HN 0.872 9.237 8.310 0.092 0.000 0.495 67 G N 2.869 111.756 108.800 0.145 0.000 2.232 67 G HA2 -0.266 nan 3.960 nan 0.000 0.226 67 G HA3 -0.266 nan 3.960 nan 0.000 0.226 67 G C 0.402 175.305 174.900 0.005 0.000 0.996 67 G CA -0.026 45.110 45.100 0.060 0.000 0.626 67 G HN -0.050 8.439 8.290 0.097 -0.141 0.509 68 W N 1.328 122.614 121.300 -0.023 0.000 3.405 68 W HA 0.066 nan 4.660 nan 0.000 0.300 68 W C 0.639 177.117 176.519 -0.069 0.000 1.286 68 W CA 0.412 57.744 57.345 -0.022 0.000 1.762 68 W CB -0.403 29.045 29.460 -0.020 0.000 1.087 68 W HN 0.033 8.395 8.180 0.436 0.080 0.703 69 Q N -0.321 119.470 119.800 -0.015 0.000 2.437 69 Q HA -0.293 nan 4.340 nan 0.000 0.210 69 Q C -0.179 175.623 176.000 -0.330 0.000 0.972 69 Q CA 2.313 57.985 55.803 -0.219 0.000 0.903 69 Q CB -1.610 26.872 28.738 -0.426 0.000 0.967 69 Q HN 0.266 8.451 8.270 -0.024 0.070 0.486 70 Y N -2.920 117.391 120.300 0.018 0.000 2.467 70 Y HA 0.075 nan 4.550 nan 0.000 0.250 70 Y C -0.516 175.381 175.900 -0.006 0.000 1.155 70 Y CA -0.643 57.453 58.100 -0.006 0.000 1.249 70 Y CB 0.819 39.259 38.460 -0.034 0.000 1.146 70 Y HN -0.501 7.726 8.280 -0.005 0.049 0.524 71 V N 3.775 123.764 119.914 0.126 0.000 2.508 71 V HA 0.144 nan 4.120 nan 0.000 0.281 71 V C -1.569 174.592 176.094 0.112 0.000 1.041 71 V CA -1.997 60.370 62.300 0.112 0.000 1.016 71 V CB -0.387 31.559 31.823 0.205 0.000 0.984 71 V HN -0.527 7.677 8.190 0.119 0.057 0.478 72 P HA 0.259 nan 4.420 nan 0.000 0.286 72 P C -1.884 175.448 177.300 0.054 0.000 1.269 72 P CA -0.360 62.774 63.100 0.056 0.000 0.787 72 P CB 0.456 32.181 31.700 0.041 0.000 0.920 73 V N -3.680 116.253 119.914 0.031 0.000 2.876 73 V HA 0.779 nan 4.120 nan 0.000 0.312 73 V C -1.222 174.858 176.094 -0.023 0.000 1.085 73 V CA -2.743 59.566 62.300 0.016 0.000 0.945 73 V CB 3.049 34.883 31.823 0.019 0.000 1.017 73 V HN 0.087 8.287 8.190 0.017 0.000 0.428 74 T N 3.614 118.151 114.554 -0.028 0.000 2.894 74 T HA 0.439 nan 4.350 nan 0.000 0.309 74 T C -1.870 172.808 174.700 -0.036 0.000 1.208 74 T CA -0.434 61.630 62.100 -0.060 0.000 1.016 74 T CB 3.494 72.335 68.868 -0.045 0.000 1.192 74 T HN 0.100 8.335 8.240 -0.008 0.000 0.491 75 C N 4.670 123.941 119.300 -0.049 0.000 2.358 75 C HA 0.859 nan 4.460 nan 0.000 0.354 75 C C -0.883 174.138 174.990 0.053 0.000 1.183 75 C CA -1.503 57.535 59.018 0.035 0.000 2.150 75 C CB 1.264 29.087 27.740 0.139 0.000 2.361 75 C HN 0.307 8.470 8.230 -0.112 0.000 0.535 76 M N -0.650 118.988 119.600 0.063 0.000 2.578 76 M HA 0.404 nan 4.480 nan 0.000 0.276 76 M C -2.666 173.661 176.300 0.044 0.000 1.245 76 M CA -0.942 54.388 55.300 0.050 0.000 0.871 76 M CB 2.667 35.285 32.600 0.029 0.000 1.722 76 M HN 0.797 9.125 8.290 0.064 0.000 0.473 77 Q N -0.201 119.620 119.800 0.035 0.000 2.274 77 Q HA 0.080 nan 4.340 nan 0.000 0.256 77 Q C -0.860 175.147 176.000 0.012 0.000 0.927 77 Q CA -0.461 55.353 55.803 0.017 0.000 0.939 77 Q CB 1.339 30.088 28.738 0.018 0.000 1.201 77 Q HN 0.111 8.403 8.270 0.036 0.000 0.426 78 E N 6.576 126.778 120.200 0.004 0.000 2.366 78 E HA -0.052 nan 4.350 nan 0.000 0.266 78 E C -0.671 175.931 176.600 0.005 0.000 1.051 78 E CA -0.585 55.818 56.400 0.005 0.000 0.884 78 E CB 1.408 31.109 29.700 0.002 0.000 1.006 78 E HN -0.065 8.292 8.360 -0.004 0.000 0.417 79 M N 1.176 120.780 119.600 0.007 0.000 2.243 79 M HA 0.012 nan 4.480 nan 0.000 0.341 79 M C -0.403 175.900 176.300 0.006 0.000 1.130 79 M CA 0.493 55.798 55.300 0.007 0.000 1.162 79 M CB 0.825 33.429 32.600 0.007 0.000 1.497 79 M HN -0.178 8.117 8.290 0.008 0.000 0.456 80 D N 2.061 122.465 120.400 0.007 0.000 2.393 80 D HA 0.032 nan 4.640 nan 0.000 0.232 80 D C -0.545 175.758 176.300 0.006 0.000 1.192 80 D CA -0.257 53.747 54.000 0.007 0.000 0.882 80 D CB 0.054 40.860 40.800 0.010 0.000 1.038 80 D HN 0.053 8.428 8.370 0.008 0.000 0.499 81 V N 5.343 125.260 119.914 0.004 0.000 2.547 81 V HA 0.163 nan 4.120 nan 0.000 0.299 81 V C 0.429 176.524 176.094 0.003 0.000 1.040 81 V CA -0.844 61.458 62.300 0.003 0.000 0.913 81 V CB 2.947 34.771 31.823 0.002 0.000 0.992 81 V HN -0.057 8.136 8.190 0.004 0.000 0.449 82 T N 7.157 121.712 114.554 0.002 0.000 2.784 82 T HA -0.019 nan 4.350 nan 0.000 0.291 82 T C 0.912 175.613 174.700 0.000 0.000 0.942 82 T CA 1.822 63.923 62.100 0.002 0.000 1.161 82 T CB -0.464 68.404 68.868 0.001 0.000 0.885 82 T HN 0.505 8.746 8.240 0.002 0.000 0.534 83 G N 7.152 115.953 108.800 0.000 0.000 2.179 83 G HA2 -0.307 nan 3.960 nan 0.000 0.260 83 G HA3 -0.307 nan 3.960 nan 0.000 0.260 83 G C -0.051 174.849 174.900 -0.001 0.000 0.977 83 G CA -0.247 44.852 45.100 -0.001 0.000 0.641 83 G HN 0.535 8.826 8.290 0.002 0.000 0.533 84 G N -0.352 108.448 108.800 -0.000 0.000 2.569 84 G HA2 -0.057 nan 3.960 nan 0.000 0.249 84 G HA3 -0.057 nan 3.960 nan 0.000 0.249 84 G C -0.453 174.449 174.900 0.002 0.000 1.216 84 G CA -0.804 44.297 45.100 0.000 0.000 0.845 84 G HN -0.469 7.666 8.290 0.001 0.156 0.568 85 L N 0.077 121.303 121.223 0.004 0.000 2.559 85 L HA -0.100 nan 4.340 nan 0.000 0.274 85 L C -0.727 176.147 176.870 0.006 0.000 1.205 85 L CA 0.665 55.509 54.840 0.007 0.000 0.907 85 L CB 0.784 42.851 42.059 0.014 0.000 1.153 85 L HN -0.048 8.184 8.230 0.004 0.000 0.490 86 K N 4.301 124.704 120.400 0.004 0.000 2.118 86 K HA 0.087 nan 4.320 nan 0.000 0.264 86 K C -0.251 176.349 176.600 -0.000 0.000 1.000 86 K CA -1.306 54.982 56.287 0.002 0.000 0.929 86 K CB 0.400 32.901 32.500 0.002 0.000 1.021 86 K HN 0.032 8.285 8.250 0.004 0.000 0.463 87 K N -2.600 117.796 120.400 -0.006 0.000 3.257 87 K HA -0.477 nan 4.320 nan 0.000 0.270 87 K C -1.186 175.409 176.600 -0.010 0.000 0.984 87 K CA 0.741 57.021 56.287 -0.012 0.000 0.739 87 K CB -2.283 30.212 32.500 -0.008 0.000 1.351 87 K HN 0.235 8.865 8.250 -0.008 -0.385 0.463 88 C N -2.709 116.586 119.300 -0.008 0.000 2.498 88 C HA 0.845 nan 4.460 nan 0.000 0.316 88 C C -1.389 173.598 174.990 -0.005 0.000 1.209 88 C CA -2.063 56.955 59.018 0.001 0.000 1.518 88 C CB 2.228 29.977 27.740 0.015 0.000 2.147 88 C HN -0.061 8.161 8.230 -0.014 0.000 0.483 89 I N 7.241 127.807 120.570 -0.007 0.000 2.354 89 I HA 0.540 nan 4.170 nan 0.000 0.292 89 I C -1.692 174.417 176.117 -0.014 0.000 0.989 89 I CA -0.614 60.678 61.300 -0.013 0.000 1.188 89 I CB 1.760 39.747 38.000 -0.022 0.000 1.342 89 I HN 0.835 9.042 8.210 -0.004 0.000 0.457 90 R N 5.730 126.224 120.500 -0.011 0.000 2.711 90 R HA 0.830 nan 4.340 nan 0.000 0.284 90 R C -2.293 173.991 176.300 -0.026 0.000 0.968 90 R CA -1.576 54.513 56.100 -0.018 0.000 0.924 90 R CB 3.322 33.627 30.300 0.009 0.000 1.162 90 R HN 0.476 8.742 8.270 -0.007 0.000 0.465 91 V N 2.585 122.471 119.914 -0.046 0.000 2.735 91 V HA 0.832 nan 4.120 nan 0.000 0.310 91 V C -2.431 173.650 176.094 -0.021 0.000 1.061 91 V CA -2.729 59.550 62.300 -0.034 0.000 0.913 91 V CB 3.730 35.521 31.823 -0.053 0.000 1.005 91 V HN 0.397 8.544 8.190 -0.071 0.000 0.428 92 M N 9.247 128.848 119.600 0.002 0.000 2.067 92 M HA 0.564 nan 4.480 nan 0.000 0.286 92 M C -2.498 173.824 176.300 0.036 0.000 0.922 92 M CA -0.869 54.443 55.300 0.020 0.000 0.937 92 M CB 3.166 35.778 32.600 0.019 0.000 1.550 92 M HN 0.558 8.851 8.290 0.005 0.000 0.433 93 M N 8.295 127.926 119.600 0.051 0.000 2.066 93 M HA 0.530 nan 4.480 nan 0.000 0.340 93 M C -1.795 174.550 176.300 0.075 0.000 1.053 93 M CA -1.277 54.067 55.300 0.074 0.000 0.983 93 M CB 2.934 35.587 32.600 0.088 0.000 1.520 93 M HN 0.825 9.147 8.290 0.054 0.000 0.428 94 T N 9.400 123.994 114.554 0.067 0.000 2.761 94 T HA 0.406 nan 4.350 nan 0.000 0.296 94 T C -1.093 173.638 174.700 0.052 0.000 0.934 94 T CA 0.341 62.474 62.100 0.054 0.000 1.091 94 T CB -0.758 68.135 68.868 0.042 0.000 0.896 94 T HN 0.322 8.602 8.240 0.067 0.000 0.515 95 V N 0.898 120.840 119.914 0.046 0.000 2.914 95 V HA 0.884 nan 4.120 nan 0.000 0.314 95 V C -2.073 174.034 176.094 0.023 0.000 1.084 95 V CA -3.212 59.109 62.300 0.036 0.000 0.963 95 V CB 3.113 34.963 31.823 0.045 0.000 1.025 95 V HN 0.739 8.958 8.190 0.047 0.000 0.432 96 Q N 1.989 121.796 119.800 0.010 0.000 2.288 96 Q HA 0.418 nan 4.340 nan 0.000 0.258 96 Q C -1.318 174.688 176.000 0.011 0.000 0.957 96 Q CA 0.099 55.906 55.803 0.007 0.000 0.919 96 Q CB 1.527 30.262 28.738 -0.004 0.000 1.185 96 Q HN 0.328 8.600 8.270 0.003 0.000 0.408 97 T N 7.247 121.810 114.554 0.014 0.000 2.830 97 T HA 0.238 nan 4.350 nan 0.000 0.322 97 T C -2.317 172.392 174.700 0.015 0.000 1.501 97 T CA -0.005 62.105 62.100 0.017 0.000 1.036 97 T CB 2.234 71.114 68.868 0.021 0.000 1.379 97 T HN 0.672 8.812 8.240 0.014 0.108 0.493 98 D N 2.134 122.543 120.400 0.016 0.000 2.423 98 D HA 0.125 nan 4.640 nan 0.000 0.212 98 D C 0.608 176.918 176.300 0.016 0.000 1.060 98 D CA -0.094 53.915 54.000 0.014 0.000 0.872 98 D CB 0.819 41.626 40.800 0.011 0.000 1.012 98 D HN 0.267 8.648 8.370 0.019 0.000 0.503 99 V N 3.381 123.306 119.914 0.019 0.000 2.694 99 V HA -0.024 nan 4.120 nan 0.000 0.306 99 V C -1.431 174.672 176.094 0.016 0.000 1.054 99 V CA -1.675 60.636 62.300 0.019 0.000 1.161 99 V CB -1.094 30.742 31.823 0.021 0.000 0.916 99 V HN -0.672 7.531 8.190 0.021 0.000 0.490 100 P HA 0.020 nan 4.420 nan 0.000 0.269 100 P C 0.412 177.725 177.300 0.022 0.000 1.209 100 P CA -0.319 62.793 63.100 0.019 0.000 0.776 100 P CB 0.983 32.695 31.700 0.019 0.000 0.876 101 Q N 2.443 122.263 119.800 0.033 0.000 2.173 101 Q HA -0.373 nan 4.340 nan 0.000 0.208 101 Q C 1.557 177.594 176.000 0.060 0.000 0.989 101 Q CA 3.873 59.708 55.803 0.053 0.000 0.872 101 Q CB -0.183 28.590 28.738 0.058 0.000 0.909 101 Q HN 0.605 8.894 8.270 0.032 0.000 0.420 102 D N -5.580 114.848 120.400 0.046 0.000 2.352 102 D HA -0.105 nan 4.640 nan 0.000 0.232 102 D C 0.527 176.845 176.300 0.030 0.000 1.055 102 D CA 0.986 55.014 54.000 0.047 0.000 0.891 102 D CB -1.648 39.175 40.800 0.038 0.000 0.897 102 D HN 0.222 8.601 8.370 0.038 0.014 0.529 103 Q N -3.123 116.684 119.800 0.012 0.000 2.127 103 Q HA 0.151 nan 4.340 nan 0.000 0.222 103 Q C -0.578 175.396 176.000 -0.043 0.000 0.794 103 Q CA -1.161 54.641 55.803 -0.002 0.000 1.010 103 Q CB 1.727 30.471 28.738 0.009 0.000 1.170 103 Q HN -0.049 8.043 8.270 0.012 0.185 0.479 104 I N 1.329 121.844 120.570 -0.092 0.000 2.588 104 I HA -0.214 nan 4.170 nan 0.000 0.283 104 I C -0.272 175.648 176.117 -0.329 0.000 1.119 104 I CA -0.138 61.025 61.300 -0.229 0.000 1.419 104 I CB -0.256 37.550 38.000 -0.323 0.000 1.394 104 I HN -0.934 7.244 8.210 -0.054 0.000 0.562 105 R N 7.689 128.025 120.500 -0.274 0.000 2.287 105 R HA 0.134 nan 4.340 nan 0.000 0.327 105 R C -1.297 174.886 176.300 -0.194 0.000 1.109 105 R CA -2.161 53.834 56.100 -0.176 0.000 1.013 105 R CB -1.032 29.200 30.300 -0.113 0.000 1.126 105 R HN 0.090 8.562 8.270 -0.241 -0.347 0.503 106 H N 2.202 121.284 119.070 0.021 0.000 2.582 106 H HA 0.021 nan 4.556 nan 0.000 0.345 106 H C -0.310 174.985 175.328 -0.055 0.000 1.104 106 H CA 0.654 56.695 56.048 -0.011 0.000 1.390 106 H CB 0.973 30.789 29.762 0.091 0.000 1.461 106 H HN -0.054 8.234 8.280 0.014 0.000 0.551 107 V N 4.309 124.136 119.914 -0.146 0.000 2.555 107 V HA 0.261 nan 4.120 nan 0.000 0.302 107 V C -1.762 174.080 176.094 -0.421 0.000 1.038 107 V CA -0.762 61.446 62.300 -0.154 0.000 0.887 107 V CB 2.790 34.541 31.823 -0.120 0.000 0.991 107 V HN 0.378 8.430 8.190 -0.230 0.000 0.434 108 Y N 3.772 124.080 120.300 0.014 0.000 2.329 108 Y HA 0.553 nan 4.550 nan 0.000 0.328 108 Y C -1.079 174.821 175.900 -0.001 0.000 0.992 108 Y CA -0.749 57.356 58.100 0.007 0.000 1.151 108 Y CB 1.820 40.286 38.460 0.009 0.000 1.150 108 Y HN -0.050 8.302 8.280 0.120 0.000 0.450 109 L N 2.320 123.588 121.223 0.075 0.000 2.279 109 L HA 0.490 nan 4.340 nan 0.000 0.262 109 L C -0.006 176.890 176.870 0.044 0.000 1.019 109 L CA -1.022 53.845 54.840 0.044 0.000 0.823 109 L CB 3.796 45.854 42.059 -0.001 0.000 1.358 109 L HN 0.701 8.957 8.230 0.044 0.000 0.432 110 E N -1.879 118.337 120.200 0.028 0.000 3.229 110 E HA -0.449 nan 4.350 nan 0.000 0.354 110 E C 1.624 178.242 176.600 0.029 0.000 1.487 110 E CA 2.486 58.899 56.400 0.021 0.000 1.617 110 E CB -1.117 28.591 29.700 0.012 0.000 1.768 110 E HN 0.352 8.725 8.360 0.022 0.000 0.497 111 K N 0.372 120.787 120.400 0.027 0.000 2.459 111 K HA -0.071 nan 4.320 nan 0.000 0.193 111 K C 1.863 178.486 176.600 0.040 0.000 1.030 111 K CA 1.432 57.734 56.287 0.025 0.000 1.026 111 K CB 0.121 32.631 32.500 0.016 0.000 0.809 111 K HN 0.015 8.278 8.250 0.022 0.000 0.504 112 A N -0.406 122.456 122.820 0.070 0.000 2.235 112 A HA 0.052 nan 4.320 nan 0.000 0.208 112 A C 1.204 178.860 177.584 0.119 0.000 1.172 112 A CA 1.690 53.796 52.037 0.116 0.000 0.786 112 A CB -0.771 18.344 19.000 0.192 0.000 0.804 112 A HN -0.214 7.923 8.150 0.067 0.054 0.479 113 V N -5.461 114.505 119.914 0.086 0.000 2.660 113 V HA -0.338 nan 4.120 nan 0.000 0.257 113 V C 1.194 177.274 176.094 -0.023 0.000 1.088 113 V CA 3.213 65.545 62.300 0.054 0.000 1.106 113 V CB -1.074 30.773 31.823 0.039 0.000 0.686 113 V HN -0.516 7.664 8.190 0.074 0.054 0.481 114 V N 0.419 120.318 119.914 -0.025 0.000 3.592 114 V HA -0.107 nan 4.120 nan 0.000 0.272 114 V C 0.295 176.329 176.094 -0.100 0.000 1.228 114 V CA 1.747 64.018 62.300 -0.050 0.000 1.173 114 V CB -0.359 31.451 31.823 -0.020 0.000 0.873 114 V HN -0.519 7.612 8.190 0.004 0.061 0.476 115 L N 0.000 121.109 121.223 -0.190 0.000 2.949 115 L HA 0.000 nan 4.340 nan 0.000 0.249 115 L CA 0.000 54.678 54.840 -0.269 0.000 0.813 115 L CB 0.000 41.948 42.059 -0.185 0.000 0.961 115 L HN 0.000 8.017 8.230 -0.228 0.076 0.502