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_J 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 0.000 176.306 176.300 0.011 0.000 1.140 2 M CA 0.000 55.305 55.300 0.009 0.000 0.988 2 M CB 0.000 32.607 32.600 0.012 0.000 1.302 3 I N -1.103 119.475 120.570 0.014 0.000 2.582 3 I HA 0.494 nan 4.170 nan 0.000 0.292 3 I C -1.550 174.582 176.117 0.025 0.000 1.066 3 I CA -0.526 60.784 61.300 0.017 0.000 1.053 3 I CB 2.981 40.989 38.000 0.012 0.000 1.241 3 I HN -0.108 8.111 8.210 0.015 0.000 0.421 4 R N 4.342 124.862 120.500 0.033 0.000 2.725 4 R HA 0.470 nan 4.340 nan 0.000 0.277 4 R C -1.503 174.833 176.300 0.060 0.000 0.987 4 R CA -2.475 53.653 56.100 0.047 0.000 0.901 4 R CB 4.384 34.712 30.300 0.046 0.000 1.207 4 R HN 0.770 9.058 8.270 0.031 0.000 0.463 5 G N -0.135 108.711 108.800 0.075 0.000 2.400 5 G HA2 0.622 nan 3.960 nan 0.000 0.301 5 G HA3 0.622 nan 3.960 nan 0.000 0.301 5 G C -1.671 173.323 174.900 0.157 0.000 1.154 5 G CA -1.275 43.875 45.100 0.084 0.000 0.852 5 G HN 0.285 8.620 8.290 0.074 0.000 0.511 6 I N 2.311 122.969 120.570 0.147 0.000 2.420 6 I HA 0.253 nan 4.170 nan 0.000 0.282 6 I C -0.835 175.374 176.117 0.153 0.000 1.019 6 I CA -0.924 60.517 61.300 0.236 0.000 1.130 6 I CB 1.401 39.477 38.000 0.126 0.000 1.262 6 I HN 0.714 8.875 8.210 0.099 0.108 0.454 7 R N 7.128 127.679 120.500 0.086 0.000 2.615 7 R HA 0.555 nan 4.340 nan 0.000 0.270 7 R C -0.674 175.546 176.300 -0.133 0.000 1.081 7 R CA -1.786 54.254 56.100 -0.100 0.000 1.154 7 R CB 1.018 31.150 30.300 -0.279 0.000 1.063 7 R HN -0.206 8.044 8.270 -0.034 0.000 0.519 8 G N -3.378 105.284 108.800 -0.230 0.000 2.660 8 G HA2 0.765 nan 3.960 nan 0.000 0.290 8 G HA3 0.765 nan 3.960 nan 0.000 0.290 8 G C -3.051 171.658 174.900 -0.318 0.000 1.432 8 G CA -0.023 44.848 45.100 -0.381 0.000 0.807 8 G HN -0.262 7.936 8.290 -0.154 0.000 0.485 9 A N -2.151 120.482 122.820 -0.312 0.000 2.594 9 A HA 0.865 nan 4.320 nan 0.000 0.296 9 A C -2.866 174.710 177.584 -0.015 0.000 1.056 9 A CA -0.015 51.983 52.037 -0.065 0.000 0.693 9 A CB 2.988 22.081 19.000 0.154 0.000 1.278 9 A HN 0.051 7.951 8.150 -0.417 0.000 0.408 10 T N -0.346 114.214 114.554 0.009 0.000 2.762 10 T HA 0.621 nan 4.350 nan 0.000 0.301 10 T C -2.551 172.158 174.700 0.015 0.000 1.299 10 T CA -1.361 60.746 62.100 0.011 0.000 1.005 10 T CB 2.793 71.651 68.868 -0.016 0.000 1.377 10 T HN 0.381 8.628 8.240 0.011 0.000 0.504 11 T N -1.750 112.811 114.554 0.011 0.000 2.907 11 T HA 0.886 nan 4.350 nan 0.000 0.292 11 T C -1.208 173.490 174.700 -0.003 0.000 1.043 11 T CA -2.314 59.789 62.100 0.005 0.000 1.003 11 T CB 2.729 71.603 68.868 0.010 0.000 1.084 11 T HN -0.192 8.053 8.240 0.008 0.000 0.483 12 V N -4.969 114.940 119.914 -0.008 0.000 3.019 12 V HA 0.639 nan 4.120 nan 0.000 0.317 12 V C -0.067 176.022 176.094 -0.008 0.000 1.094 12 V CA -3.027 59.267 62.300 -0.010 0.000 1.000 12 V CB 2.360 34.174 31.823 -0.015 0.000 1.060 12 V HN 0.030 8.215 8.190 -0.009 0.000 0.443 13 E N 0.014 120.210 120.200 -0.007 0.000 2.201 13 E HA 0.130 nan 4.350 nan 0.000 0.193 13 E C 0.027 176.623 176.600 -0.005 0.000 0.957 13 E CA 0.683 57.080 56.400 -0.005 0.000 0.858 13 E CB 1.446 31.144 29.700 -0.004 0.000 0.816 13 E HN 0.071 8.908 8.360 -0.008 -0.482 0.475 14 R N -1.463 119.032 120.500 -0.007 0.000 2.670 14 R HA 0.235 nan 4.340 nan 0.000 0.289 14 R C -1.683 174.611 176.300 -0.009 0.000 0.965 14 R CA -1.219 54.877 56.100 -0.006 0.000 0.899 14 R CB 2.407 32.704 30.300 -0.005 0.000 1.173 14 R HN -0.701 7.759 8.270 -0.008 -0.195 0.456 15 D N 2.947 123.343 120.400 -0.006 0.000 2.416 15 D HA -0.057 nan 4.640 nan 0.000 0.240 15 D C -0.882 175.413 176.300 -0.008 0.000 1.250 15 D CA 0.394 54.389 54.000 -0.010 0.000 0.967 15 D CB -0.901 39.902 40.800 0.004 0.000 1.059 15 D HN 0.118 8.487 8.370 -0.001 0.000 0.512 16 T N 0.602 115.149 114.554 -0.013 0.000 2.864 16 T HA 0.278 nan 4.350 nan 0.000 0.299 16 T C 0.099 174.790 174.700 -0.016 0.000 1.166 16 T CA -1.739 60.354 62.100 -0.012 0.000 1.007 16 T CB 3.215 72.078 68.868 -0.010 0.000 1.219 16 T HN -0.578 7.652 8.240 -0.016 0.000 0.506 17 E N 1.085 121.276 120.200 -0.015 0.000 2.046 17 E HA -0.281 nan 4.350 nan 0.000 0.190 17 E C 1.787 178.379 176.600 -0.012 0.000 0.982 17 E CA 3.433 59.824 56.400 -0.014 0.000 0.800 17 E CB 0.123 29.815 29.700 -0.012 0.000 0.756 17 E HN 0.368 8.720 8.360 -0.013 0.000 0.449 18 E N -0.736 119.457 120.200 -0.011 0.000 2.058 18 E HA -0.340 nan 4.350 nan 0.000 0.194 18 E C 2.111 178.703 176.600 -0.013 0.000 0.997 18 E CA 3.336 59.730 56.400 -0.011 0.000 0.801 18 E CB -0.349 29.345 29.700 -0.010 0.000 0.746 18 E HN 0.145 8.499 8.360 -0.011 0.000 0.450 19 E N -0.763 119.429 120.200 -0.013 0.000 2.072 19 E HA -0.259 nan 4.350 nan 0.000 0.191 19 E C 2.579 179.169 176.600 -0.017 0.000 0.985 19 E CA 2.854 59.245 56.400 -0.014 0.000 0.801 19 E CB -0.003 29.689 29.700 -0.013 0.000 0.750 19 E HN -0.394 7.958 8.360 -0.012 0.000 0.452 20 I N 0.281 120.841 120.570 -0.017 0.000 2.179 20 I HA -0.480 nan 4.170 nan 0.000 0.242 20 I C 2.107 178.215 176.117 -0.016 0.000 1.088 20 I CA 4.213 65.502 61.300 -0.018 0.000 1.357 20 I CB 0.021 38.010 38.000 -0.018 0.000 1.051 20 I HN -0.362 7.838 8.210 -0.017 0.000 0.409 21 L N -1.377 119.838 121.223 -0.014 0.000 2.027 21 L HA -0.457 nan 4.340 nan 0.000 0.206 21 L C 2.081 178.935 176.870 -0.027 0.000 1.074 21 L CA 3.559 58.389 54.840 -0.016 0.000 0.745 21 L CB -0.690 41.363 42.059 -0.011 0.000 0.898 21 L HN 0.098 8.321 8.230 -0.013 0.000 0.433 22 Q N -0.346 119.439 119.800 -0.025 0.000 2.020 22 Q HA -0.367 nan 4.340 nan 0.000 0.202 22 Q C 2.376 178.356 176.000 -0.034 0.000 0.982 22 Q CA 3.685 59.470 55.803 -0.029 0.000 0.838 22 Q CB -0.158 28.566 28.738 -0.023 0.000 0.899 22 Q HN 0.133 8.390 8.270 -0.020 0.000 0.423 23 K N -2.048 118.335 120.400 -0.029 0.000 2.283 23 K HA -0.205 nan 4.320 nan 0.000 0.202 23 K C 2.716 179.291 176.600 -0.040 0.000 1.048 23 K CA 2.359 58.627 56.287 -0.031 0.000 0.948 23 K CB -0.431 32.055 32.500 -0.024 0.000 0.742 23 K HN -0.108 8.127 8.250 -0.024 0.000 0.458 24 T N 3.353 117.883 114.554 -0.041 0.000 2.809 24 T HA -0.169 nan 4.350 nan 0.000 0.260 24 T C 1.375 176.029 174.700 -0.076 0.000 1.039 24 T CA 4.926 66.996 62.100 -0.050 0.000 1.141 24 T CB -0.454 68.393 68.868 -0.036 0.000 0.869 24 T HN 0.189 8.297 8.240 -0.034 0.112 0.437 25 K N 1.594 121.947 120.400 -0.079 0.000 2.032 25 K HA -0.497 nan 4.320 nan 0.000 0.209 25 K C 1.896 178.429 176.600 -0.113 0.000 1.048 25 K CA 3.732 59.953 56.287 -0.108 0.000 0.927 25 K CB -0.178 32.268 32.500 -0.090 0.000 0.712 25 K HN -0.021 8.192 8.250 -0.062 0.000 0.441 26 Q N -1.728 118.022 119.800 -0.082 0.000 2.084 26 Q HA -0.339 nan 4.340 nan 0.000 0.202 26 Q C 2.520 178.469 176.000 -0.084 0.000 0.978 26 Q CA 2.925 58.683 55.803 -0.076 0.000 0.844 26 Q CB -0.062 28.643 28.738 -0.054 0.000 0.898 26 Q HN -0.404 7.828 8.270 -0.068 -0.003 0.426 27 L N 0.500 121.673 121.223 -0.083 0.000 1.990 27 L HA -0.354 nan 4.340 nan 0.000 0.213 27 L C 1.647 178.450 176.870 -0.112 0.000 1.072 27 L CA 3.204 57.989 54.840 -0.091 0.000 0.755 27 L CB -0.421 41.586 42.059 -0.086 0.000 0.889 27 L HN -0.529 7.579 8.230 -0.075 0.077 0.432 28 L N -2.493 118.650 121.223 -0.134 0.000 1.989 28 L HA -0.562 nan 4.340 nan 0.000 0.211 28 L C 2.170 178.924 176.870 -0.195 0.000 1.071 28 L CA 3.569 58.299 54.840 -0.183 0.000 0.749 28 L CB -0.838 41.065 42.059 -0.261 0.000 0.890 28 L HN -0.075 8.078 8.230 -0.127 0.000 0.431 29 E N -0.953 119.137 120.200 -0.183 0.000 2.085 29 E HA -0.461 nan 4.350 nan 0.000 0.194 29 E C 2.418 178.951 176.600 -0.111 0.000 0.994 29 E CA 3.576 59.883 56.400 -0.154 0.000 0.801 29 E CB -0.402 29.224 29.700 -0.123 0.000 0.743 29 E HN 0.198 8.456 8.360 -0.170 0.000 0.453 30 K N -0.479 119.862 120.400 -0.098 0.000 2.057 30 K HA -0.229 nan 4.320 nan 0.000 0.207 30 K C 2.381 178.926 176.600 -0.092 0.000 1.049 30 K CA 2.559 58.797 56.287 -0.083 0.000 0.931 30 K CB -0.413 32.043 32.500 -0.072 0.000 0.714 30 K HN -0.118 8.072 8.250 -0.100 0.000 0.440 31 I N -0.104 120.408 120.570 -0.097 0.000 2.179 31 I HA -0.530 nan 4.170 nan 0.000 0.242 31 I C 1.944 178.015 176.117 -0.076 0.000 1.088 31 I CA 4.087 65.337 61.300 -0.083 0.000 1.357 31 I CB 0.057 38.019 38.000 -0.064 0.000 1.051 31 I HN -0.179 7.883 8.210 -0.106 0.085 0.409 32 I N -0.823 119.704 120.570 -0.071 0.000 2.127 32 I HA -0.701 nan 4.170 nan 0.000 0.241 32 I C 1.592 177.665 176.117 -0.073 0.000 1.075 32 I CA 4.658 65.943 61.300 -0.025 0.000 1.334 32 I CB -0.366 37.610 38.000 -0.041 0.000 1.040 32 I HN 0.221 8.370 8.210 -0.100 0.000 0.405 33 E N 0.296 120.440 120.200 -0.092 0.000 2.049 33 E HA -0.479 nan 4.350 nan 0.000 0.198 33 E C 1.532 177.963 176.600 -0.281 0.000 1.007 33 E CA 3.697 60.028 56.400 -0.114 0.000 0.809 33 E CB -0.150 29.507 29.700 -0.071 0.000 0.749 33 E HN -0.095 8.214 8.360 -0.084 0.000 0.450 34 E N -4.578 115.481 120.200 -0.234 0.000 2.274 34 E HA -0.215 nan 4.350 nan 0.000 0.194 34 E C 2.092 178.469 176.600 -0.371 0.000 0.996 34 E CA 2.025 58.265 56.400 -0.267 0.000 0.840 34 E CB 0.314 29.929 29.700 -0.141 0.000 0.772 34 E HN -0.558 7.707 8.360 -0.157 0.000 0.491 35 N N -3.798 114.705 118.700 -0.329 0.000 2.227 35 N HA 0.081 nan 4.740 nan 0.000 0.196 35 N C -0.714 174.711 175.510 -0.142 0.000 1.142 35 N CA 0.301 53.230 53.050 -0.201 0.000 0.887 35 N CB 1.841 40.281 38.487 -0.077 0.000 1.022 35 N HN -0.544 7.557 8.380 -0.256 0.126 0.500 36 H N -4.984 114.104 119.070 0.030 0.000 2.826 36 H HA -0.319 nan 4.556 nan 0.000 0.306 36 H C -1.346 174.016 175.328 0.057 0.000 1.235 36 H CA 0.724 56.795 56.048 0.040 0.000 1.150 36 H CB -2.783 26.993 29.762 0.024 0.000 1.409 36 H HN 0.257 8.292 8.280 -0.407 0.000 0.420 37 T N 1.716 116.348 114.554 0.129 0.000 2.851 37 T HA 0.028 nan 4.350 nan 0.000 0.298 37 T C -0.261 174.549 174.700 0.183 0.000 0.977 37 T CA 0.960 63.151 62.100 0.151 0.000 1.126 37 T CB 0.262 69.246 68.868 0.194 0.000 0.916 37 T HN -0.559 7.732 8.240 0.084 0.000 0.529 38 K N 4.965 125.421 120.400 0.093 0.000 2.156 38 K HA 0.583 nan 4.320 nan 0.000 0.254 38 K C 0.175 176.690 176.600 -0.142 0.000 0.950 38 K CA -3.741 52.571 56.287 0.043 0.000 0.849 38 K CB -0.439 32.068 32.500 0.012 0.000 1.100 38 K HN -0.536 7.917 8.250 0.058 -0.168 0.434 39 P HA -0.284 nan 4.420 nan 0.000 0.216 39 P C 0.876 177.900 177.300 -0.460 0.000 1.157 39 P CA 2.799 65.375 63.100 -0.872 0.000 0.880 39 P CB -0.006 31.116 31.700 -0.964 0.000 0.791 40 E N -3.035 117.012 120.200 -0.254 0.000 2.515 40 E HA -0.179 nan 4.350 nan 0.000 0.201 40 E C 0.487 177.016 176.600 -0.118 0.000 1.071 40 E CA 1.766 58.072 56.400 -0.158 0.000 0.880 40 E CB -1.826 27.808 29.700 -0.109 0.000 0.828 40 E HN 0.484 8.710 8.360 -0.222 0.000 0.540 41 D N -0.746 119.583 120.400 -0.119 0.000 2.369 41 D HA 0.157 nan 4.640 nan 0.000 0.211 41 D C -1.232 175.028 176.300 -0.067 0.000 1.077 41 D CA 0.313 54.272 54.000 -0.068 0.000 0.842 41 D CB 0.903 41.684 40.800 -0.032 0.000 0.947 41 D HN -0.323 7.861 8.370 -0.160 0.090 0.509 42 V N 1.149 120.992 119.914 -0.119 0.000 2.348 42 V HA 0.154 nan 4.120 nan 0.000 0.270 42 V C 0.807 176.865 176.094 -0.061 0.000 1.037 42 V CA 0.142 62.392 62.300 -0.084 0.000 0.872 42 V CB -0.172 31.559 31.823 -0.153 0.000 1.002 42 V HN -0.170 7.764 8.190 -0.177 0.149 0.464 43 V N 8.613 128.512 119.914 -0.025 0.000 2.255 43 V HA -0.212 nan 4.120 nan 0.000 0.247 43 V C -0.031 176.058 176.094 -0.009 0.000 1.051 43 V CA 2.776 65.066 62.300 -0.016 0.000 1.018 43 V CB 0.309 32.131 31.823 -0.002 0.000 0.641 43 V HN 0.849 9.032 8.190 -0.013 0.000 0.445 44 Q N -8.618 111.186 119.800 0.007 0.000 2.829 44 Q HA 0.337 nan 4.340 nan 0.000 0.296 44 Q C -2.675 173.350 176.000 0.042 0.000 0.893 44 Q CA -0.790 55.024 55.803 0.019 0.000 0.772 44 Q CB 3.109 31.855 28.738 0.013 0.000 1.489 44 Q HN -0.765 7.513 8.270 0.014 0.000 0.420 45 M N 0.085 119.716 119.600 0.052 0.000 2.457 45 M HA 0.776 nan 4.480 nan 0.000 0.300 45 M C -2.421 173.900 176.300 0.035 0.000 1.141 45 M CA -0.916 54.421 55.300 0.062 0.000 0.901 45 M CB 4.473 37.136 32.600 0.105 0.000 1.687 45 M HN 0.578 8.893 8.290 0.042 0.000 0.449 46 L N 2.136 123.375 121.223 0.026 0.000 2.346 46 L HA 0.770 nan 4.340 nan 0.000 0.276 46 L C -1.819 175.060 176.870 0.014 0.000 1.006 46 L CA -1.122 53.726 54.840 0.014 0.000 0.817 46 L CB 2.319 44.384 42.059 0.011 0.000 1.272 46 L HN 0.537 8.785 8.230 0.030 0.000 0.421 47 L N 2.857 124.088 121.223 0.013 0.000 2.356 47 L HA 0.591 nan 4.340 nan 0.000 0.277 47 L C -1.838 175.045 176.870 0.022 0.000 0.996 47 L CA -1.188 53.661 54.840 0.015 0.000 0.822 47 L CB 2.634 44.704 42.059 0.019 0.000 1.256 47 L HN 0.163 8.398 8.230 0.009 0.000 0.413 48 S N 2.085 117.796 115.700 0.018 0.000 2.503 48 S HA 0.754 nan 4.470 nan 0.000 0.301 48 S C -1.778 172.831 174.600 0.016 0.000 1.087 48 S CA -2.111 56.102 58.200 0.022 0.000 1.042 48 S CB 2.488 65.698 63.200 0.017 0.000 1.043 48 S HN 0.424 8.741 8.310 0.012 0.000 0.489 49 A N 1.101 123.928 122.820 0.012 0.000 2.356 49 A HA 0.872 nan 4.320 nan 0.000 0.323 49 A C -1.166 176.402 177.584 -0.026 0.000 1.119 49 A CA -1.900 50.129 52.037 -0.014 0.000 0.790 49 A CB 2.894 21.876 19.000 -0.031 0.000 1.273 49 A HN 0.063 8.225 8.150 0.021 0.000 0.452 50 T N -1.745 112.787 114.554 -0.037 0.000 2.813 50 T HA 0.312 nan 4.350 nan 0.000 0.297 50 T C -0.483 174.174 174.700 -0.071 0.000 1.036 50 T CA -2.229 59.850 62.100 -0.035 0.000 1.044 50 T CB -1.361 67.491 68.868 -0.025 0.000 0.993 50 T HN 0.094 8.310 8.240 -0.040 0.000 0.535 51 P HA 0.053 nan 4.420 nan 0.000 0.239 51 P C -0.642 176.607 177.300 -0.084 0.000 1.184 51 P CA 1.552 64.626 63.100 -0.044 0.000 0.760 51 P CB -0.243 31.473 31.700 0.027 0.000 0.884 52 D N -4.118 116.224 120.400 -0.097 0.000 2.328 52 D HA -0.079 nan 4.640 nan 0.000 0.221 52 D C -0.699 175.478 176.300 -0.205 0.000 1.072 52 D CA -0.423 53.541 54.000 -0.060 0.000 0.850 52 D CB -1.001 39.791 40.800 -0.014 0.000 0.922 52 D HN 0.205 8.455 8.370 -0.081 0.072 0.516 53 L N -0.285 120.678 121.223 -0.432 0.000 2.325 53 L HA 0.236 nan 4.340 nan 0.000 0.281 53 L C -0.581 175.905 176.870 -0.639 0.000 1.004 53 L CA -0.614 54.008 54.840 -0.364 0.000 0.823 53 L CB 2.203 44.146 42.059 -0.194 0.000 1.236 53 L HN -0.560 7.342 8.230 -0.443 0.062 0.415 54 H N 3.350 122.383 119.070 -0.061 0.000 3.398 54 H HA 0.143 nan 4.556 nan 0.000 0.260 54 H C 0.096 175.349 175.328 -0.125 0.000 1.189 54 H CA 0.261 56.251 56.048 -0.097 0.000 1.145 54 H CB 1.056 30.773 29.762 -0.077 0.000 1.599 54 H HN 0.353 9.109 8.280 -0.102 -0.537 0.615 55 A N 0.605 123.406 122.820 -0.033 0.000 1.897 55 A HA -0.132 nan 4.320 nan 0.000 0.215 55 A C -1.135 176.395 177.584 -0.089 0.000 1.181 55 A CA 1.886 53.896 52.037 -0.045 0.000 0.620 55 A CB 0.761 19.743 19.000 -0.030 0.000 0.821 55 A HN -0.316 7.944 8.150 -0.053 -0.142 0.443 56 V N -4.252 115.597 119.914 -0.109 0.000 3.178 56 V HA 0.272 nan 4.120 nan 0.000 0.302 56 V C -1.931 174.105 176.094 -0.098 0.000 1.262 56 V CA -1.853 60.385 62.300 -0.104 0.000 1.030 56 V CB 2.880 34.689 31.823 -0.024 0.000 1.074 56 V HN -0.500 7.630 8.190 -0.101 0.000 0.438 57 F N 3.868 123.817 119.950 -0.002 0.000 2.456 57 F HA 0.371 nan 4.527 nan 0.000 0.358 57 F C -0.824 174.968 175.800 -0.013 0.000 1.095 57 F CA -1.801 56.196 58.000 -0.006 0.000 1.216 57 F CB 0.117 39.117 39.000 -0.000 0.000 1.125 57 F HN 0.143 8.509 8.300 0.109 0.000 0.549 58 P HA -0.240 nan 4.420 nan 0.000 0.219 58 P C -0.078 177.259 177.300 0.062 0.000 1.146 58 P CA 2.003 65.148 63.100 0.075 0.000 0.808 58 P CB -0.120 31.609 31.700 0.048 0.000 0.779 59 A N -2.887 119.981 122.820 0.080 0.000 2.125 59 A HA -0.210 nan 4.320 nan 0.000 0.219 59 A C 1.843 179.448 177.584 0.034 0.000 1.156 59 A CA 2.409 54.466 52.037 0.034 0.000 0.671 59 A CB -0.869 18.122 19.000 -0.015 0.000 0.794 59 A HN -0.067 8.123 8.150 0.125 0.034 0.459 60 K N -0.904 119.535 120.400 0.066 0.000 2.280 60 K HA -0.234 nan 4.320 nan 0.000 0.202 60 K C 1.256 177.867 176.600 0.017 0.000 1.047 60 K CA 2.243 58.560 56.287 0.049 0.000 0.942 60 K CB -0.109 32.438 32.500 0.079 0.000 0.739 60 K HN -0.381 7.784 8.250 0.109 0.151 0.457 61 A N -2.050 120.772 122.820 0.004 0.000 2.016 61 A HA 0.021 nan 4.320 nan 0.000 0.217 61 A C 2.060 179.609 177.584 -0.058 0.000 1.162 61 A CA 2.340 54.360 52.037 -0.029 0.000 0.662 61 A CB 0.061 19.039 19.000 -0.037 0.000 0.812 61 A HN -0.318 7.680 8.150 0.016 0.162 0.450 62 V N -0.646 119.243 119.914 -0.042 0.000 2.407 62 V HA -0.387 nan 4.120 nan 0.000 0.248 62 V C 2.143 178.227 176.094 -0.017 0.000 1.055 62 V CA 3.909 66.176 62.300 -0.054 0.000 1.049 62 V CB -0.669 31.184 31.823 0.050 0.000 0.662 62 V HN -0.472 7.568 8.190 -0.015 0.142 0.455 63 R N -4.312 116.194 120.500 0.010 0.000 2.313 63 R HA -0.091 nan 4.340 nan 0.000 0.199 63 R C 0.848 177.152 176.300 0.006 0.000 0.958 63 R CA 1.105 57.221 56.100 0.027 0.000 1.047 63 R CB -0.510 29.794 30.300 0.008 0.000 0.955 63 R HN -0.291 7.950 8.270 0.002 0.031 0.481 64 E N -2.465 117.719 120.200 -0.026 0.000 2.435 64 E HA -0.168 nan 4.350 nan 0.000 0.195 64 E C -0.303 176.265 176.600 -0.052 0.000 1.029 64 E CA 0.669 57.048 56.400 -0.035 0.000 0.865 64 E CB 0.551 30.223 29.700 -0.047 0.000 0.833 64 E HN -0.594 7.559 8.360 -0.040 0.183 0.510 65 L N 0.491 121.659 121.223 -0.092 0.000 2.290 65 L HA 0.091 nan 4.340 nan 0.000 0.284 65 L C -0.403 176.500 176.870 0.055 0.000 1.078 65 L CA -0.322 54.436 54.840 -0.137 0.000 0.815 65 L CB 0.583 42.334 42.059 -0.514 0.000 1.162 65 L HN -0.611 7.398 8.230 -0.090 0.167 0.435 66 S N 2.952 118.711 115.700 0.099 0.000 2.576 66 S HA 0.055 nan 4.470 nan 0.000 0.276 66 S C 0.648 175.412 174.600 0.272 0.000 1.339 66 S CA 1.209 59.496 58.200 0.145 0.000 1.039 66 S CB 0.412 63.668 63.200 0.094 0.000 0.902 66 S HN 0.622 8.965 8.310 0.056 0.000 0.516 67 G N 1.218 110.139 108.800 0.200 0.000 2.162 67 G HA2 -0.257 nan 3.960 nan 0.000 0.260 67 G HA3 -0.257 nan 3.960 nan 0.000 0.260 67 G C 0.074 175.039 174.900 0.108 0.000 0.976 67 G CA 0.421 45.620 45.100 0.164 0.000 0.655 67 G HN 0.196 8.652 8.290 0.139 -0.083 0.533 68 W N -0.811 120.489 121.300 -0.001 0.000 3.239 68 W HA 0.156 nan 4.660 nan 0.000 0.348 68 W C 0.135 176.611 176.519 -0.071 0.000 1.183 68 W CA 0.081 57.420 57.345 -0.010 0.000 1.819 68 W CB 0.387 29.838 29.460 -0.016 0.000 1.091 68 W HN -0.759 7.614 8.180 0.437 0.069 0.629 69 Q N 0.046 119.819 119.800 -0.046 0.000 2.488 69 Q HA -0.275 nan 4.340 nan 0.000 0.211 69 Q C 0.248 175.940 176.000 -0.513 0.000 0.967 69 Q CA 2.191 57.831 55.803 -0.272 0.000 0.926 69 Q CB -1.626 26.875 28.738 -0.396 0.000 0.992 69 Q HN 0.300 8.504 8.270 -0.024 0.051 0.506 70 Y N -1.938 118.349 120.300 -0.021 0.000 2.467 70 Y HA 0.077 nan 4.550 nan 0.000 0.250 70 Y C -0.560 175.303 175.900 -0.062 0.000 1.155 70 Y CA -0.675 57.399 58.100 -0.044 0.000 1.249 70 Y CB 0.237 38.658 38.460 -0.066 0.000 1.146 70 Y HN -0.424 7.721 8.280 -0.123 0.061 0.524 71 V N 3.632 123.553 119.914 0.012 0.000 2.439 71 V HA 0.104 nan 4.120 nan 0.000 0.271 71 V C -1.964 174.149 176.094 0.032 0.000 1.040 71 V CA -2.048 60.244 62.300 -0.013 0.000 1.002 71 V CB -0.598 31.205 31.823 -0.034 0.000 1.000 71 V HN -0.571 7.547 8.190 -0.011 0.065 0.477 72 P HA -0.007 nan 4.420 nan 0.000 0.265 72 P C -1.894 175.420 177.300 0.023 0.000 1.222 72 P CA 0.397 63.508 63.100 0.018 0.000 0.767 72 P CB 0.103 31.811 31.700 0.012 0.000 0.801 73 V N 2.713 122.634 119.914 0.011 0.000 2.914 73 V HA 0.631 nan 4.120 nan 0.000 0.314 73 V C -0.895 175.178 176.094 -0.035 0.000 1.084 73 V CA -1.271 61.032 62.300 0.006 0.000 0.963 73 V CB 3.384 35.216 31.823 0.016 0.000 1.025 73 V HN 0.055 8.244 8.190 -0.002 0.000 0.432 74 T N 4.311 118.841 114.554 -0.040 0.000 3.012 74 T HA 0.402 nan 4.350 nan 0.000 0.330 74 T C -1.684 172.981 174.700 -0.059 0.000 1.321 74 T CA -0.018 62.037 62.100 -0.076 0.000 1.067 74 T CB 2.068 70.903 68.868 -0.055 0.000 1.235 74 T HN 0.173 8.402 8.240 -0.018 0.000 0.479 75 C N 4.580 123.830 119.300 -0.084 0.000 2.464 75 C HA 0.836 nan 4.460 nan 0.000 0.398 75 C C -0.909 174.090 174.990 0.015 0.000 1.451 75 C CA -1.773 57.239 59.018 -0.009 0.000 1.986 75 C CB 1.555 29.328 27.740 0.054 0.000 2.004 75 C HN 0.362 8.493 8.230 -0.165 0.000 0.530 76 M N -4.012 115.617 119.600 0.048 0.000 2.895 76 M HA 0.301 nan 4.480 nan 0.000 0.271 76 M C -2.949 173.381 176.300 0.050 0.000 1.174 76 M CA -0.459 54.868 55.300 0.045 0.000 0.816 76 M CB 2.051 34.666 32.600 0.025 0.000 1.647 76 M HN 0.494 8.819 8.290 0.059 0.000 0.506 77 Q N -0.477 119.349 119.800 0.043 0.000 2.290 77 Q HA 0.216 nan 4.340 nan 0.000 0.259 77 Q C -0.898 175.115 176.000 0.022 0.000 0.941 77 Q CA -0.732 55.091 55.803 0.034 0.000 0.912 77 Q CB 1.752 30.514 28.738 0.039 0.000 1.244 77 Q HN 0.062 8.357 8.270 0.041 0.000 0.441 78 E N 6.903 127.111 120.200 0.014 0.000 2.384 78 E HA -0.101 nan 4.350 nan 0.000 0.266 78 E C -0.756 175.851 176.600 0.011 0.000 1.012 78 E CA -0.176 56.231 56.400 0.011 0.000 0.901 78 E CB 1.183 30.887 29.700 0.007 0.000 0.967 78 E HN 0.218 8.585 8.360 0.010 0.000 0.435 79 M N 2.232 121.839 119.600 0.011 0.000 2.239 79 M HA -0.022 nan 4.480 nan 0.000 0.348 79 M C -0.477 175.828 176.300 0.009 0.000 1.239 79 M CA 0.793 56.100 55.300 0.011 0.000 1.114 79 M CB 0.811 33.417 32.600 0.010 0.000 1.641 79 M HN -0.269 8.027 8.290 0.011 0.000 0.453 80 D N 3.325 123.732 120.400 0.010 0.000 2.365 80 D HA 0.051 nan 4.640 nan 0.000 0.237 80 D C -0.560 175.745 176.300 0.007 0.000 1.190 80 D CA -0.281 53.725 54.000 0.009 0.000 0.867 80 D CB 0.149 40.956 40.800 0.013 0.000 1.050 80 D HN 0.076 8.453 8.370 0.013 0.000 0.491 81 V N 5.614 125.532 119.914 0.005 0.000 2.483 81 V HA 0.176 nan 4.120 nan 0.000 0.295 81 V C 0.369 176.464 176.094 0.002 0.000 1.035 81 V CA -0.888 61.414 62.300 0.003 0.000 0.896 81 V CB 3.151 34.975 31.823 0.002 0.000 0.986 81 V HN -0.150 8.043 8.190 0.005 0.000 0.447 82 T N 7.468 122.023 114.554 0.002 0.000 2.769 82 T HA 0.020 nan 4.350 nan 0.000 0.293 82 T C 0.585 175.285 174.700 -0.001 0.000 0.931 82 T CA 1.704 63.805 62.100 0.001 0.000 1.139 82 T CB -0.477 68.391 68.868 0.001 0.000 0.881 82 T HN 0.510 8.751 8.240 0.002 0.000 0.532 83 G N 5.990 114.789 108.800 -0.002 0.000 2.179 83 G HA2 -0.227 nan 3.960 nan 0.000 0.220 83 G HA3 -0.227 nan 3.960 nan 0.000 0.220 83 G C -0.239 174.658 174.900 -0.005 0.000 0.990 83 G CA -0.445 44.653 45.100 -0.004 0.000 0.646 83 G HN 0.173 8.463 8.290 -0.001 0.000 0.517 84 G N 0.080 108.879 108.800 -0.002 0.000 2.537 84 G HA2 0.018 nan 3.960 nan 0.000 0.273 84 G HA3 0.018 nan 3.960 nan 0.000 0.273 84 G C -1.128 173.771 174.900 -0.001 0.000 1.189 84 G CA -0.815 44.284 45.100 -0.002 0.000 0.881 84 G HN -0.499 7.643 8.290 -0.001 0.147 0.535 85 L N -0.421 120.803 121.223 0.001 0.000 2.410 85 L HA -0.052 nan 4.340 nan 0.000 0.273 85 L C -0.710 176.161 176.870 0.003 0.000 1.152 85 L CA 0.390 55.232 54.840 0.003 0.000 0.855 85 L CB 1.139 43.203 42.059 0.010 0.000 1.129 85 L HN 0.012 8.244 8.230 0.003 0.000 0.463 86 K N 2.423 122.823 120.400 0.000 0.000 2.098 86 K HA 0.027 nan 4.320 nan 0.000 0.257 86 K C -0.089 176.508 176.600 -0.005 0.000 0.999 86 K CA -1.530 54.755 56.287 -0.003 0.000 0.924 86 K CB 0.298 32.797 32.500 -0.002 0.000 1.028 86 K HN 0.071 8.322 8.250 0.001 0.000 0.466 87 K N -3.543 116.848 120.400 -0.014 0.000 3.035 87 K HA -0.481 nan 4.320 nan 0.000 0.262 87 K C -0.780 175.811 176.600 -0.014 0.000 1.024 87 K CA 0.705 56.980 56.287 -0.020 0.000 0.748 87 K CB -1.604 30.888 32.500 -0.015 0.000 1.247 87 K HN 0.079 8.741 8.250 -0.018 -0.422 0.482 88 C N -2.110 117.185 119.300 -0.009 0.000 2.330 88 C HA 0.543 nan 4.460 nan 0.000 0.344 88 C C -1.041 173.947 174.990 -0.003 0.000 1.273 88 C CA -1.056 57.963 59.018 0.002 0.000 1.879 88 C CB 0.777 28.526 27.740 0.013 0.000 2.376 88 C HN -0.528 7.666 8.230 -0.012 0.029 0.534 89 I N 7.586 128.156 120.570 -0.001 0.000 2.404 89 I HA 0.564 nan 4.170 nan 0.000 0.293 89 I C -1.661 174.456 176.117 -0.000 0.000 0.992 89 I CA -0.706 60.591 61.300 -0.004 0.000 1.149 89 I CB 1.799 39.792 38.000 -0.011 0.000 1.315 89 I HN 0.720 8.932 8.210 0.003 0.000 0.446 90 R N 4.829 125.330 120.500 0.001 0.000 2.854 90 R HA 0.872 nan 4.340 nan 0.000 0.271 90 R C -2.266 174.025 176.300 -0.015 0.000 0.996 90 R CA -1.711 54.388 56.100 -0.003 0.000 0.961 90 R CB 3.860 34.170 30.300 0.017 0.000 1.182 90 R HN 0.603 8.874 8.270 0.003 0.000 0.479 91 V N 0.874 120.769 119.914 -0.031 0.000 3.049 91 V HA 0.769 nan 4.120 nan 0.000 0.309 91 V C -2.598 173.485 176.094 -0.018 0.000 1.148 91 V CA -2.259 60.029 62.300 -0.020 0.000 0.990 91 V CB 4.294 36.099 31.823 -0.029 0.000 1.039 91 V HN 0.101 8.261 8.190 -0.049 0.000 0.430 92 M N 7.405 127.007 119.600 0.002 0.000 2.106 92 M HA 0.585 nan 4.480 nan 0.000 0.288 92 M C -2.630 173.690 176.300 0.032 0.000 0.941 92 M CA -0.837 54.469 55.300 0.010 0.000 0.934 92 M CB 3.549 36.154 32.600 0.008 0.000 1.551 92 M HN 0.418 8.713 8.290 0.010 0.000 0.437 93 M N 7.460 127.090 119.600 0.050 0.000 2.205 93 M HA 0.589 nan 4.480 nan 0.000 0.344 93 M C -1.858 174.482 176.300 0.066 0.000 1.085 93 M CA -1.223 54.121 55.300 0.074 0.000 1.001 93 M CB 3.442 36.101 32.600 0.098 0.000 1.626 93 M HN 0.801 9.007 8.290 0.051 0.115 0.442 94 T N 8.781 123.367 114.554 0.054 0.000 2.753 94 T HA 0.591 nan 4.350 nan 0.000 0.297 94 T C -1.387 173.334 174.700 0.035 0.000 0.981 94 T CA -0.213 61.912 62.100 0.041 0.000 0.956 94 T CB -0.415 68.470 68.868 0.028 0.000 0.936 94 T HN 0.524 8.796 8.240 0.054 0.000 0.463 95 V N 1.061 120.996 119.914 0.036 0.000 2.864 95 V HA 0.838 nan 4.120 nan 0.000 0.314 95 V C -1.911 174.193 176.094 0.017 0.000 1.073 95 V CA -3.506 58.809 62.300 0.025 0.000 0.956 95 V CB 2.716 34.564 31.823 0.041 0.000 1.023 95 V HN 1.098 9.313 8.190 0.043 0.000 0.435 96 Q N 3.369 123.172 119.800 0.005 0.000 2.323 96 Q HA 0.193 nan 4.340 nan 0.000 0.257 96 Q C -1.102 174.904 176.000 0.010 0.000 1.022 96 Q CA -0.010 55.795 55.803 0.004 0.000 0.919 96 Q CB 0.730 29.464 28.738 -0.006 0.000 1.220 96 Q HN 0.501 8.659 8.270 -0.003 0.110 0.427 97 T N 7.023 121.585 114.554 0.014 0.000 2.932 97 T HA 0.304 nan 4.350 nan 0.000 0.318 97 T C -2.023 172.686 174.700 0.015 0.000 1.265 97 T CA -0.909 61.201 62.100 0.017 0.000 1.036 97 T CB 2.165 71.047 68.868 0.023 0.000 1.209 97 T HN 0.088 8.336 8.240 0.014 0.000 0.484 98 D N 2.574 122.983 120.400 0.014 0.000 2.350 98 D HA 0.082 nan 4.640 nan 0.000 0.213 98 D C 0.848 177.155 176.300 0.013 0.000 1.031 98 D CA 0.456 54.463 54.000 0.012 0.000 0.861 98 D CB 0.320 41.125 40.800 0.009 0.000 0.926 98 D HN 0.152 8.531 8.370 0.016 0.000 0.520 99 V N 3.455 123.379 119.914 0.016 0.000 2.540 99 V HA -0.014 nan 4.120 nan 0.000 0.297 99 V C -1.417 174.683 176.094 0.010 0.000 1.024 99 V CA -1.707 60.602 62.300 0.014 0.000 1.105 99 V CB -0.882 30.950 31.823 0.016 0.000 0.938 99 V HN -0.643 7.507 8.190 0.019 0.052 0.482 100 P HA 0.137 nan 4.420 nan 0.000 0.274 100 P C 0.446 177.753 177.300 0.012 0.000 1.256 100 P CA -0.901 62.206 63.100 0.012 0.000 0.795 100 P CB 1.240 32.946 31.700 0.011 0.000 1.038 101 Q N 0.310 120.123 119.800 0.022 0.000 2.045 101 Q HA -0.358 nan 4.340 nan 0.000 0.206 101 Q C 1.781 177.800 176.000 0.031 0.000 0.991 101 Q CA 4.213 60.037 55.803 0.036 0.000 0.851 101 Q CB -0.343 28.422 28.738 0.044 0.000 0.911 101 Q HN 0.558 8.841 8.270 0.022 0.000 0.418 102 D N -4.024 116.390 120.400 0.025 0.000 2.378 102 D HA -0.127 nan 4.640 nan 0.000 0.227 102 D C 0.597 176.897 176.300 0.000 0.000 1.012 102 D CA 1.786 55.799 54.000 0.022 0.000 0.905 102 D CB -1.344 39.470 40.800 0.023 0.000 0.895 102 D HN 0.266 8.650 8.370 0.023 0.000 0.532 103 Q N -2.765 117.026 119.800 -0.014 0.000 2.247 103 Q HA 0.041 nan 4.340 nan 0.000 0.211 103 Q C -0.128 175.831 176.000 -0.068 0.000 0.861 103 Q CA -0.407 55.380 55.803 -0.027 0.000 0.949 103 Q CB 1.480 30.212 28.738 -0.009 0.000 1.115 103 Q HN -0.582 7.491 8.270 -0.009 0.192 0.507 104 I N 0.774 121.271 120.570 -0.122 0.000 2.588 104 I HA -0.155 nan 4.170 nan 0.000 0.283 104 I C -0.429 175.452 176.117 -0.394 0.000 1.119 104 I CA -0.415 60.743 61.300 -0.237 0.000 1.419 104 I CB -0.164 37.674 38.000 -0.270 0.000 1.394 104 I HN -0.718 7.383 8.210 -0.093 0.053 0.562 105 R N 6.968 127.282 120.500 -0.310 0.000 2.198 105 R HA 0.152 nan 4.340 nan 0.000 0.339 105 R C -1.266 174.882 176.300 -0.252 0.000 1.020 105 R CA -1.166 54.793 56.100 -0.234 0.000 0.864 105 R CB 0.826 31.052 30.300 -0.124 0.000 1.105 105 R HN -0.037 8.412 8.270 -0.227 -0.316 0.463 106 H N 3.125 122.197 119.070 0.003 0.000 2.517 106 H HA 0.093 nan 4.556 nan 0.000 0.317 106 H C -0.504 174.744 175.328 -0.133 0.000 1.080 106 H CA -0.383 55.635 56.048 -0.051 0.000 1.301 106 H CB 1.160 30.959 29.762 0.062 0.000 1.425 106 H HN 0.235 8.482 8.280 -0.054 0.000 0.471 107 V N 5.953 125.756 119.914 -0.185 0.000 2.383 107 V HA 0.155 nan 4.120 nan 0.000 0.275 107 V C -1.458 174.337 176.094 -0.498 0.000 1.036 107 V CA -0.398 61.769 62.300 -0.221 0.000 0.889 107 V CB 0.487 32.222 31.823 -0.146 0.000 0.985 107 V HN -0.005 8.071 8.190 -0.190 0.000 0.459 108 Y N 6.232 126.544 120.300 0.021 0.000 2.402 108 Y HA 0.462 nan 4.550 nan 0.000 0.332 108 Y C -0.622 175.279 175.900 0.001 0.000 0.960 108 Y CA -0.965 57.140 58.100 0.010 0.000 1.228 108 Y CB 0.333 38.799 38.460 0.011 0.000 1.120 108 Y HN 0.149 8.487 8.280 0.097 0.000 0.491 109 L N 2.580 123.839 121.223 0.060 0.000 2.365 109 L HA 0.271 nan 4.340 nan 0.000 0.267 109 L C 0.216 177.115 176.870 0.048 0.000 1.033 109 L CA -1.196 53.668 54.840 0.039 0.000 0.802 109 L CB 1.628 43.685 42.059 -0.004 0.000 1.267 109 L HN 0.758 9.000 8.230 0.021 0.000 0.457 110 E N -2.511 117.707 120.200 0.030 0.000 3.440 110 E HA -0.526 nan 4.350 nan 0.000 0.328 110 E C 1.790 178.409 176.600 0.030 0.000 1.514 110 E CA 2.454 58.867 56.400 0.023 0.000 1.926 110 E CB -1.113 28.595 29.700 0.013 0.000 1.874 110 E HN 0.327 8.701 8.360 0.023 0.000 0.471 111 K N 0.655 121.070 120.400 0.025 0.000 2.442 111 K HA -0.219 nan 4.320 nan 0.000 0.198 111 K C 2.072 178.695 176.600 0.038 0.000 1.042 111 K CA 2.120 58.422 56.287 0.024 0.000 0.958 111 K CB -0.115 32.394 32.500 0.015 0.000 0.766 111 K HN 0.071 8.333 8.250 0.020 0.000 0.474 112 A N -0.766 122.095 122.820 0.068 0.000 2.235 112 A HA 0.045 nan 4.320 nan 0.000 0.208 112 A C 1.566 179.231 177.584 0.134 0.000 1.172 112 A CA 1.805 53.913 52.037 0.118 0.000 0.786 112 A CB -0.790 18.333 19.000 0.205 0.000 0.804 112 A HN -0.183 7.949 8.150 0.066 0.058 0.479 113 V N -5.331 114.643 119.914 0.099 0.000 2.982 113 V HA -0.267 nan 4.120 nan 0.000 0.265 113 V C 1.032 177.123 176.094 -0.005 0.000 1.122 113 V CA 2.877 65.224 62.300 0.079 0.000 1.143 113 V CB -1.075 30.780 31.823 0.054 0.000 0.726 113 V HN -0.381 7.807 8.190 0.081 0.050 0.507 114 V N -0.110 119.788 119.914 -0.026 0.000 3.630 114 V HA -0.006 nan 4.120 nan 0.000 0.273 114 V C -0.181 175.837 176.094 -0.126 0.000 1.248 114 V CA 1.000 63.265 62.300 -0.058 0.000 1.170 114 V CB 0.116 31.919 31.823 -0.033 0.000 0.899 114 V HN -0.548 7.583 8.190 -0.003 0.056 0.457 115 L N 0.000 121.079 121.223 -0.240 0.000 2.949 115 L HA 0.000 nan 4.340 nan 0.000 0.249 115 L CA 0.000 54.575 54.840 -0.441 0.000 0.813 115 L CB 0.000 41.738 42.059 -0.535 0.000 0.961 115 L HN 0.000 7.995 8.230 -0.227 0.099 0.502