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 2cht_1_D 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 0.013 0.000 1.140 2 M CA 0.000 55.307 55.300 0.011 0.000 0.988 2 M CB 0.000 32.608 32.600 0.014 0.000 1.302 3 I N -4.071 116.508 120.570 0.015 0.000 2.646 3 I HA 0.835 nan 4.170 nan 0.000 0.299 3 I C -1.729 174.403 176.117 0.026 0.000 1.036 3 I CA -1.189 60.121 61.300 0.017 0.000 1.074 3 I CB 2.981 40.989 38.000 0.013 0.000 1.258 3 I HN -0.031 8.188 8.210 0.016 0.000 0.430 4 R N 2.269 122.790 120.500 0.034 0.000 2.698 4 R HA 0.378 nan 4.340 nan 0.000 0.275 4 R C -1.062 175.273 176.300 0.059 0.000 1.001 4 R CA -1.309 54.819 56.100 0.047 0.000 0.896 4 R CB 4.708 35.038 30.300 0.051 0.000 1.218 4 R HN 0.911 9.099 8.270 0.034 0.102 0.462 5 G N 0.325 109.167 108.800 0.069 0.000 2.467 5 G HA2 0.546 nan 3.960 nan 0.000 0.257 5 G HA3 0.546 nan 3.960 nan 0.000 0.257 5 G C -1.642 173.333 174.900 0.126 0.000 1.227 5 G CA -0.819 44.325 45.100 0.073 0.000 0.835 5 G HN 0.294 8.624 8.290 0.067 0.000 0.556 6 I N 1.545 122.188 120.570 0.122 0.000 2.439 6 I HA 0.200 nan 4.170 nan 0.000 0.283 6 I C -1.091 175.101 176.117 0.126 0.000 1.023 6 I CA -0.854 60.563 61.300 0.195 0.000 1.100 6 I CB 1.598 39.668 38.000 0.117 0.000 1.238 6 I HN 0.678 8.835 8.210 0.086 0.104 0.445 7 R N 7.055 127.619 120.500 0.106 0.000 2.357 7 R HA 0.555 nan 4.340 nan 0.000 0.296 7 R C -0.786 175.431 176.300 -0.139 0.000 1.052 7 R CA -1.661 54.392 56.100 -0.079 0.000 0.988 7 R CB 1.004 31.169 30.300 -0.225 0.000 1.025 7 R HN -0.042 8.353 8.270 0.208 0.000 0.469 8 G N -0.567 108.085 108.800 -0.247 0.000 2.667 8 G HA2 0.798 nan 3.960 nan 0.000 0.298 8 G HA3 0.798 nan 3.960 nan 0.000 0.298 8 G C -3.202 171.440 174.900 -0.430 0.000 1.377 8 G CA -0.516 44.346 45.100 -0.396 0.000 0.964 8 G HN -0.048 8.134 8.290 -0.180 0.000 0.493 9 A N 0.894 123.390 122.820 -0.540 0.000 2.517 9 A HA 0.953 nan 4.320 nan 0.000 0.297 9 A C -2.652 174.854 177.584 -0.131 0.000 1.050 9 A CA -0.630 51.251 52.037 -0.260 0.000 0.694 9 A CB 3.069 21.995 19.000 -0.123 0.000 1.277 9 A HN 0.357 8.109 8.150 -0.664 0.000 0.400 10 T N 0.684 115.202 114.554 -0.060 0.000 2.716 10 T HA 0.690 nan 4.350 nan 0.000 0.286 10 T C -2.296 172.399 174.700 -0.010 0.000 1.052 10 T CA -1.917 60.167 62.100 -0.027 0.000 1.024 10 T CB 2.656 71.498 68.868 -0.044 0.000 1.349 10 T HN 0.579 8.785 8.240 -0.057 0.000 0.525 11 T N -2.582 111.968 114.554 -0.008 0.000 2.933 11 T HA 0.669 nan 4.350 nan 0.000 0.305 11 T C -0.662 174.029 174.700 -0.015 0.000 1.092 11 T CA -1.505 60.590 62.100 -0.008 0.000 1.008 11 T CB 2.518 71.387 68.868 0.002 0.000 1.102 11 T HN -0.182 8.053 8.240 -0.009 0.000 0.469 12 V N -3.477 116.425 119.914 -0.020 0.000 3.096 12 V HA 0.597 nan 4.120 nan 0.000 0.319 12 V C -1.021 175.063 176.094 -0.017 0.000 1.082 12 V CA -2.698 59.590 62.300 -0.021 0.000 1.022 12 V CB 1.634 33.440 31.823 -0.028 0.000 1.103 12 V HN 0.297 8.473 8.190 -0.023 0.000 0.455 13 E N 1.469 121.660 120.200 -0.015 0.000 2.140 13 E HA -0.003 nan 4.350 nan 0.000 0.191 13 E C -0.420 176.172 176.600 -0.012 0.000 0.973 13 E CA 2.148 58.541 56.400 -0.012 0.000 0.829 13 E CB 1.540 31.234 29.700 -0.010 0.000 0.781 13 E HN 0.117 8.776 8.360 -0.017 -0.309 0.466 14 R N -4.320 116.171 120.500 -0.015 0.000 2.799 14 R HA 0.159 nan 4.340 nan 0.000 0.270 14 R C -2.022 174.266 176.300 -0.020 0.000 1.010 14 R CA -1.417 54.675 56.100 -0.014 0.000 0.916 14 R CB 2.905 33.199 30.300 -0.011 0.000 1.228 14 R HN -0.700 7.560 8.270 -0.018 0.000 0.469 15 D N 1.424 121.813 120.400 -0.018 0.000 2.508 15 D HA -0.008 nan 4.640 nan 0.000 0.224 15 D C -1.370 174.917 176.300 -0.021 0.000 1.171 15 D CA -0.145 53.839 54.000 -0.026 0.000 1.006 15 D CB -1.008 39.783 40.800 -0.013 0.000 1.073 15 D HN 0.129 8.492 8.370 -0.011 0.000 0.513 16 T N 3.520 118.058 114.554 -0.026 0.000 2.896 16 T HA 0.300 nan 4.350 nan 0.000 0.297 16 T C -0.169 174.514 174.700 -0.028 0.000 1.108 16 T CA -1.476 60.610 62.100 -0.023 0.000 1.004 16 T CB 2.790 71.648 68.868 -0.017 0.000 1.159 16 T HN -0.597 7.598 8.240 -0.029 0.027 0.499 17 E N 5.153 125.338 120.200 -0.026 0.000 2.048 17 E HA -0.442 nan 4.350 nan 0.000 0.202 17 E C 0.708 177.296 176.600 -0.020 0.000 1.021 17 E CA 4.419 60.805 56.400 -0.024 0.000 0.825 17 E CB -0.171 29.519 29.700 -0.018 0.000 0.756 17 E HN 0.626 8.972 8.360 -0.023 0.000 0.454 18 E N -1.641 118.549 120.200 -0.017 0.000 2.085 18 E HA -0.358 nan 4.350 nan 0.000 0.194 18 E C 2.311 178.900 176.600 -0.020 0.000 0.994 18 E CA 3.270 59.660 56.400 -0.016 0.000 0.801 18 E CB -0.131 29.560 29.700 -0.014 0.000 0.743 18 E HN -0.152 8.198 8.360 -0.016 0.000 0.453 19 E N -0.764 119.424 120.200 -0.021 0.000 2.028 19 E HA -0.203 nan 4.350 nan 0.000 0.190 19 E C 1.944 178.528 176.600 -0.026 0.000 0.984 19 E CA 2.466 58.852 56.400 -0.022 0.000 0.800 19 E CB -0.735 28.953 29.700 -0.021 0.000 0.758 19 E HN 0.007 8.337 8.360 -0.020 0.018 0.448 20 I N 0.294 120.846 120.570 -0.029 0.000 2.226 20 I HA -0.496 nan 4.170 nan 0.000 0.245 20 I C 2.256 178.356 176.117 -0.028 0.000 1.100 20 I CA 4.240 65.521 61.300 -0.032 0.000 1.374 20 I CB -0.073 37.905 38.000 -0.037 0.000 1.057 20 I HN -0.041 8.151 8.210 -0.029 0.000 0.413 21 L N -1.628 119.581 121.223 -0.024 0.000 2.017 21 L HA -0.503 nan 4.340 nan 0.000 0.208 21 L C 1.967 178.816 176.870 -0.034 0.000 1.073 21 L CA 3.439 58.264 54.840 -0.025 0.000 0.745 21 L CB -0.796 41.252 42.059 -0.018 0.000 0.894 21 L HN 0.336 8.553 8.230 -0.023 0.000 0.432 22 Q N -0.286 119.495 119.800 -0.032 0.000 1.993 22 Q HA -0.390 nan 4.340 nan 0.000 0.202 22 Q C 2.421 178.397 176.000 -0.040 0.000 0.984 22 Q CA 3.605 59.387 55.803 -0.035 0.000 0.837 22 Q CB -0.102 28.619 28.738 -0.028 0.000 0.902 22 Q HN 0.039 8.292 8.270 -0.027 0.000 0.423 23 K N -2.222 118.155 120.400 -0.037 0.000 2.288 23 K HA -0.156 nan 4.320 nan 0.000 0.201 23 K C 2.909 179.479 176.600 -0.051 0.000 1.048 23 K CA 1.818 58.080 56.287 -0.041 0.000 0.956 23 K CB -0.567 31.913 32.500 -0.034 0.000 0.746 23 K HN 0.229 8.459 8.250 -0.033 0.000 0.461 24 T N 3.379 117.902 114.554 -0.052 0.000 2.896 24 T HA -0.150 nan 4.350 nan 0.000 0.263 24 T C 1.485 176.133 174.700 -0.087 0.000 1.050 24 T CA 4.721 66.783 62.100 -0.063 0.000 1.140 24 T CB -0.505 68.333 68.868 -0.050 0.000 0.877 24 T HN 0.353 8.566 8.240 -0.045 0.000 0.457 25 K N 1.913 122.262 120.400 -0.085 0.000 2.057 25 K HA -0.422 nan 4.320 nan 0.000 0.207 25 K C 1.906 178.438 176.600 -0.113 0.000 1.049 25 K CA 3.655 59.876 56.287 -0.110 0.000 0.931 25 K CB -0.153 32.293 32.500 -0.089 0.000 0.714 25 K HN 0.107 8.317 8.250 -0.067 0.000 0.440 26 Q N -1.740 118.010 119.800 -0.084 0.000 2.124 26 Q HA -0.311 nan 4.340 nan 0.000 0.202 26 Q C 2.703 178.652 176.000 -0.084 0.000 0.977 26 Q CA 2.927 58.685 55.803 -0.075 0.000 0.850 26 Q CB -0.006 28.700 28.738 -0.054 0.000 0.901 26 Q HN -0.227 8.000 8.270 -0.071 0.000 0.429 27 L N 0.547 121.716 121.223 -0.089 0.000 2.027 27 L HA -0.241 nan 4.340 nan 0.000 0.206 27 L C 1.258 178.055 176.870 -0.121 0.000 1.074 27 L CA 2.964 57.745 54.840 -0.098 0.000 0.745 27 L CB -0.295 41.705 42.059 -0.099 0.000 0.898 27 L HN -0.519 7.579 8.230 -0.084 0.082 0.433 28 L N -2.162 118.971 121.223 -0.150 0.000 2.046 28 L HA -0.544 nan 4.340 nan 0.000 0.208 28 L C 2.306 179.040 176.870 -0.226 0.000 1.077 28 L CA 3.572 58.286 54.840 -0.209 0.000 0.747 28 L CB -0.735 41.149 42.059 -0.291 0.000 0.896 28 L HN 0.101 8.246 8.230 -0.143 0.000 0.432 29 E N -0.926 119.153 120.200 -0.202 0.000 2.077 29 E HA -0.426 nan 4.350 nan 0.000 0.193 29 E C 2.259 178.797 176.600 -0.103 0.000 0.989 29 E CA 3.566 59.870 56.400 -0.159 0.000 0.800 29 E CB -0.417 29.209 29.700 -0.124 0.000 0.746 29 E HN -0.093 8.153 8.360 -0.189 0.000 0.452 30 K N -0.329 120.018 120.400 -0.089 0.000 2.097 30 K HA -0.227 nan 4.320 nan 0.000 0.206 30 K C 2.500 179.057 176.600 -0.071 0.000 1.049 30 K CA 2.441 58.688 56.287 -0.067 0.000 0.933 30 K CB -0.450 32.014 32.500 -0.059 0.000 0.717 30 K HN -0.643 7.550 8.250 -0.096 0.000 0.442 31 I N -0.005 120.516 120.570 -0.082 0.000 2.179 31 I HA -0.519 nan 4.170 nan 0.000 0.242 31 I C 1.756 177.843 176.117 -0.050 0.000 1.088 31 I CA 4.221 65.482 61.300 -0.065 0.000 1.357 31 I CB 0.128 38.093 38.000 -0.058 0.000 1.051 31 I HN -0.359 7.721 8.210 -0.098 0.071 0.409 32 I N -1.070 119.473 120.570 -0.044 0.000 2.099 32 I HA -0.660 nan 4.170 nan 0.000 0.239 32 I C 2.140 178.260 176.117 0.004 0.000 1.066 32 I CA 4.512 65.826 61.300 0.022 0.000 1.324 32 I CB -0.389 37.613 38.000 0.004 0.000 1.037 32 I HN -0.027 8.130 8.210 -0.087 0.000 0.401 33 E N 0.041 120.232 120.200 -0.015 0.000 2.049 33 E HA -0.364 nan 4.350 nan 0.000 0.198 33 E C 2.033 178.585 176.600 -0.081 0.000 1.007 33 E CA 3.383 59.784 56.400 0.001 0.000 0.809 33 E CB -0.320 29.377 29.700 -0.005 0.000 0.749 33 E HN -0.084 8.257 8.360 -0.032 0.000 0.450 34 E N -3.071 117.044 120.200 -0.141 0.000 2.106 34 E HA -0.205 nan 4.350 nan 0.000 0.192 34 E C 1.278 177.554 176.600 -0.540 0.000 0.984 34 E CA 2.161 58.413 56.400 -0.247 0.000 0.806 34 E CB 0.472 30.089 29.700 -0.139 0.000 0.750 34 E HN -0.579 7.723 8.360 -0.097 0.000 0.458 35 N N -5.714 112.754 118.700 -0.386 0.000 2.236 35 N HA 0.118 nan 4.740 nan 0.000 0.196 35 N C -0.119 175.244 175.510 -0.245 0.000 1.114 35 N CA 0.044 52.898 53.050 -0.326 0.000 0.859 35 N CB 1.042 39.463 38.487 -0.110 0.000 0.982 35 N HN -0.439 7.809 8.380 -0.220 0.000 0.493 36 H N -3.820 115.274 119.070 0.041 0.000 2.756 36 H HA -0.344 nan 4.556 nan 0.000 0.315 36 H C -1.077 174.291 175.328 0.067 0.000 1.210 36 H CA 0.621 56.698 56.048 0.048 0.000 1.150 36 H CB -3.188 26.592 29.762 0.030 0.000 1.463 36 H HN 0.150 8.076 8.280 -0.319 0.163 0.427 37 T N 2.401 117.044 114.554 0.148 0.000 2.737 37 T HA 0.014 nan 4.350 nan 0.000 0.296 37 T C -0.554 174.263 174.700 0.196 0.000 0.922 37 T CA 0.904 63.104 62.100 0.167 0.000 1.079 37 T CB 0.148 69.145 68.868 0.215 0.000 0.892 37 T HN -0.401 7.806 8.240 0.122 0.107 0.514 38 K N 6.962 127.414 120.400 0.087 0.000 2.201 38 K HA 0.448 nan 4.320 nan 0.000 0.278 38 K C 0.178 176.682 176.600 -0.160 0.000 1.027 38 K CA -3.333 52.966 56.287 0.019 0.000 0.909 38 K CB 0.022 32.525 32.500 0.004 0.000 1.062 38 K HN 0.200 8.488 8.250 0.062 0.000 0.465 39 P HA -0.238 nan 4.420 nan 0.000 0.215 39 P C 1.182 178.186 177.300 -0.494 0.000 1.153 39 P CA 2.562 65.128 63.100 -0.890 0.000 0.853 39 P CB -0.033 30.997 31.700 -1.117 0.000 0.788 40 E N -1.607 118.435 120.200 -0.264 0.000 2.267 40 E HA -0.213 nan 4.350 nan 0.000 0.197 40 E C 0.822 177.345 176.600 -0.128 0.000 0.998 40 E CA 2.259 58.564 56.400 -0.159 0.000 0.830 40 E CB -1.431 28.213 29.700 -0.094 0.000 0.751 40 E HN 0.475 8.701 8.360 -0.223 0.000 0.491 41 D N -0.953 119.372 120.400 -0.125 0.000 2.325 41 D HA 0.153 nan 4.640 nan 0.000 0.225 41 D C -1.358 174.895 176.300 -0.078 0.000 1.096 41 D CA 0.290 54.245 54.000 -0.076 0.000 0.844 41 D CB 0.587 41.363 40.800 -0.041 0.000 0.925 41 D HN -0.312 7.913 8.370 -0.155 0.052 0.513 42 V N 0.939 120.772 119.914 -0.135 0.000 2.385 42 V HA 0.138 nan 4.120 nan 0.000 0.269 42 V C 0.897 176.953 176.094 -0.064 0.000 1.043 42 V CA 0.473 62.713 62.300 -0.100 0.000 0.906 42 V CB 0.017 31.728 31.823 -0.186 0.000 0.995 42 V HN -0.296 7.699 8.190 -0.197 0.076 0.467 43 V N 8.438 128.337 119.914 -0.024 0.000 2.295 43 V HA -0.189 nan 4.120 nan 0.000 0.246 43 V C -0.000 176.092 176.094 -0.003 0.000 1.049 43 V CA 2.634 64.926 62.300 -0.013 0.000 1.024 43 V CB 0.238 32.060 31.823 -0.000 0.000 0.648 43 V HN 0.898 9.081 8.190 -0.011 0.000 0.447 44 Q N -8.379 111.429 119.800 0.013 0.000 2.973 44 Q HA 0.322 nan 4.340 nan 0.000 0.313 44 Q C -2.655 173.376 176.000 0.053 0.000 0.860 44 Q CA -0.583 55.237 55.803 0.028 0.000 0.780 44 Q CB 2.701 31.451 28.738 0.020 0.000 1.485 44 Q HN -0.794 7.488 8.270 0.020 0.000 0.453 45 M N -0.583 119.053 119.600 0.061 0.000 2.421 45 M HA 0.748 nan 4.480 nan 0.000 0.287 45 M C -2.652 173.674 176.300 0.043 0.000 1.183 45 M CA -0.451 54.891 55.300 0.070 0.000 0.916 45 M CB 4.664 37.334 32.600 0.117 0.000 1.701 45 M HN 0.517 8.837 8.290 0.051 0.000 0.470 46 L N 2.794 124.036 121.223 0.032 0.000 2.349 46 L HA 0.705 nan 4.340 nan 0.000 0.278 46 L C -1.902 174.978 176.870 0.017 0.000 0.996 46 L CA -0.866 53.986 54.840 0.020 0.000 0.825 46 L CB 2.508 44.576 42.059 0.015 0.000 1.243 46 L HN 0.939 9.083 8.230 0.033 0.105 0.412 47 L N 4.069 125.303 121.223 0.019 0.000 2.329 47 L HA 0.667 nan 4.340 nan 0.000 0.279 47 L C -1.744 175.143 176.870 0.027 0.000 1.014 47 L CA -0.907 53.944 54.840 0.018 0.000 0.814 47 L CB 2.445 44.519 42.059 0.025 0.000 1.257 47 L HN 0.570 8.812 8.230 0.020 0.000 0.424 48 S N 0.792 116.503 115.700 0.017 0.000 2.542 48 S HA 0.843 nan 4.470 nan 0.000 0.293 48 S C -1.585 173.020 174.600 0.009 0.000 1.089 48 S CA -1.919 56.294 58.200 0.022 0.000 0.961 48 S CB 2.848 66.057 63.200 0.015 0.000 1.062 48 S HN 0.699 8.905 8.310 0.004 0.107 0.483 49 A N 0.289 123.112 122.820 0.004 0.000 2.386 49 A HA 0.844 nan 4.320 nan 0.000 0.308 49 A C -1.333 176.230 177.584 -0.035 0.000 1.128 49 A CA -2.058 49.963 52.037 -0.027 0.000 0.789 49 A CB 3.069 22.036 19.000 -0.056 0.000 1.325 49 A HN 0.187 8.348 8.150 0.018 0.000 0.437 50 T N -3.349 111.175 114.554 -0.050 0.000 2.860 50 T HA 0.259 nan 4.350 nan 0.000 0.299 50 T C -0.713 173.939 174.700 -0.081 0.000 1.045 50 T CA -1.734 60.338 62.100 -0.046 0.000 1.071 50 T CB -1.292 67.553 68.868 -0.039 0.000 0.985 50 T HN -0.033 8.176 8.240 -0.051 0.000 0.537 51 P HA -0.213 nan 4.420 nan 0.000 0.223 51 P C -0.554 176.711 177.300 -0.059 0.000 1.140 51 P CA 2.181 65.269 63.100 -0.021 0.000 0.783 51 P CB -0.236 31.482 31.700 0.030 0.000 0.759 52 D N -6.712 113.618 120.400 -0.117 0.000 2.354 52 D HA -0.110 nan 4.640 nan 0.000 0.209 52 D C -0.414 175.687 176.300 -0.331 0.000 1.015 52 D CA -0.029 53.904 54.000 -0.112 0.000 0.867 52 D CB -0.508 40.273 40.800 -0.032 0.000 0.933 52 D HN 0.080 8.322 8.370 -0.092 0.072 0.520 53 L N 0.368 121.325 121.223 -0.443 0.000 2.276 53 L HA 0.011 nan 4.340 nan 0.000 0.286 53 L C -0.183 176.286 176.870 -0.668 0.000 1.061 53 L CA -0.141 54.462 54.840 -0.395 0.000 0.807 53 L CB 0.739 42.670 42.059 -0.213 0.000 1.177 53 L HN -0.268 7.732 8.230 -0.383 0.000 0.429 54 H N 4.342 123.361 119.070 -0.085 0.000 3.650 54 H HA 0.132 nan 4.556 nan 0.000 0.260 54 H C 0.291 175.532 175.328 -0.145 0.000 1.194 54 H CA 0.267 56.245 56.048 -0.118 0.000 1.135 54 H CB 1.373 31.084 29.762 -0.084 0.000 1.612 54 H HN 0.354 9.044 8.280 -0.172 -0.513 0.703 55 A N 0.823 123.600 122.820 -0.071 0.000 1.975 55 A HA -0.045 nan 4.320 nan 0.000 0.215 55 A C -1.096 176.419 177.584 -0.115 0.000 1.170 55 A CA 1.445 53.440 52.037 -0.070 0.000 0.656 55 A CB 1.048 20.019 19.000 -0.049 0.000 0.821 55 A HN -0.291 7.891 8.150 -0.099 -0.092 0.449 56 V N -3.474 116.341 119.914 -0.165 0.000 3.225 56 V HA 0.311 nan 4.120 nan 0.000 0.293 56 V C -1.747 174.217 176.094 -0.217 0.000 1.405 56 V CA -1.329 60.875 62.300 -0.160 0.000 1.038 56 V CB 3.194 34.988 31.823 -0.048 0.000 1.123 56 V HN -0.593 7.493 8.190 -0.174 0.000 0.447 57 F N 4.589 124.537 119.950 -0.004 0.000 2.456 57 F HA 0.406 nan 4.527 nan 0.000 0.358 57 F C -0.217 175.574 175.800 -0.016 0.000 1.095 57 F CA -2.080 55.915 58.000 -0.008 0.000 1.216 57 F CB 0.180 39.180 39.000 -0.001 0.000 1.125 57 F HN 0.118 8.456 8.300 0.064 0.000 0.549 58 P HA -0.252 nan 4.420 nan 0.000 0.219 58 P C 0.162 177.503 177.300 0.069 0.000 1.146 58 P CA 1.851 64.993 63.100 0.069 0.000 0.808 58 P CB -0.076 31.646 31.700 0.036 0.000 0.779 59 A N -2.156 120.723 122.820 0.099 0.000 2.234 59 A HA -0.219 nan 4.320 nan 0.000 0.216 59 A C 1.847 179.458 177.584 0.046 0.000 1.167 59 A CA 2.115 54.183 52.037 0.052 0.000 0.698 59 A CB -0.969 18.043 19.000 0.020 0.000 0.779 59 A HN -0.381 7.841 8.150 0.151 0.018 0.475 60 K N -0.900 119.541 120.400 0.069 0.000 2.155 60 K HA -0.226 nan 4.320 nan 0.000 0.203 60 K C 1.794 178.404 176.600 0.015 0.000 1.052 60 K CA 2.310 58.627 56.287 0.050 0.000 0.948 60 K CB 0.009 32.553 32.500 0.072 0.000 0.728 60 K HN -0.520 7.715 8.250 0.103 0.076 0.448 61 A N -1.201 121.619 122.820 0.001 0.000 1.978 61 A HA -0.164 nan 4.320 nan 0.000 0.220 61 A C 1.992 179.541 177.584 -0.059 0.000 1.170 61 A CA 2.921 54.938 52.037 -0.034 0.000 0.636 61 A CB -0.698 18.272 19.000 -0.050 0.000 0.810 61 A HN -0.166 7.970 8.150 0.014 0.022 0.448 62 V N -1.974 117.916 119.914 -0.039 0.000 2.469 62 V HA -0.367 nan 4.120 nan 0.000 0.251 62 V C 2.117 178.211 176.094 -0.000 0.000 1.064 62 V CA 3.387 65.664 62.300 -0.038 0.000 1.066 62 V CB -0.687 31.166 31.823 0.051 0.000 0.667 62 V HN -0.628 7.409 8.190 -0.013 0.146 0.461 63 R N -1.835 118.668 120.500 0.005 0.000 2.346 63 R HA -0.065 nan 4.340 nan 0.000 0.225 63 R C 0.825 177.119 176.300 -0.011 0.000 0.987 63 R CA 1.155 57.260 56.100 0.008 0.000 1.106 63 R CB -0.882 29.418 30.300 -0.000 0.000 1.090 63 R HN -0.335 7.912 8.270 0.001 0.024 0.502 64 E N -1.732 118.446 120.200 -0.036 0.000 2.498 64 E HA 0.034 nan 4.350 nan 0.000 0.203 64 E C -0.759 175.803 176.600 -0.063 0.000 1.013 64 E CA 0.072 56.446 56.400 -0.043 0.000 0.927 64 E CB 0.980 30.649 29.700 -0.052 0.000 1.012 64 E HN -0.225 7.920 8.360 -0.056 0.182 0.482 65 L N 1.119 122.291 121.223 -0.085 0.000 2.287 65 L HA 0.280 nan 4.340 nan 0.000 0.287 65 L C -0.299 176.613 176.870 0.071 0.000 1.022 65 L CA -1.324 53.438 54.840 -0.132 0.000 0.814 65 L CB 0.952 42.700 42.059 -0.518 0.000 1.217 65 L HN -0.730 7.398 8.230 -0.061 0.065 0.420 66 S N 5.934 121.686 115.700 0.087 0.000 2.596 66 S HA -0.237 nan 4.470 nan 0.000 0.298 66 S C 0.636 175.396 174.600 0.267 0.000 1.255 66 S CA 2.437 60.715 58.200 0.130 0.000 1.083 66 S CB 0.168 63.422 63.200 0.089 0.000 0.837 66 S HN 0.769 9.097 8.310 0.030 0.000 0.499 67 G N 3.000 111.910 108.800 0.183 0.000 2.176 67 G HA2 -0.233 nan 3.960 nan 0.000 0.253 67 G HA3 -0.233 nan 3.960 nan 0.000 0.253 67 G C 0.163 175.112 174.900 0.081 0.000 0.979 67 G CA 0.560 45.734 45.100 0.123 0.000 0.641 67 G HN 0.257 8.611 8.290 0.107 0.000 0.530 68 W N -0.228 121.036 121.300 -0.059 0.000 3.330 68 W HA 0.183 nan 4.660 nan 0.000 0.348 68 W C 0.602 177.051 176.519 -0.117 0.000 1.205 68 W CA -1.313 55.998 57.345 -0.058 0.000 1.841 68 W CB -0.305 29.133 29.460 -0.037 0.000 1.084 68 W HN -0.087 8.325 8.180 0.466 0.048 0.665 69 Q N 0.767 120.504 119.800 -0.106 0.000 2.181 69 Q HA -0.304 nan 4.340 nan 0.000 0.205 69 Q C 0.679 176.430 176.000 -0.415 0.000 0.980 69 Q CA 2.886 58.493 55.803 -0.327 0.000 0.862 69 Q CB -0.438 27.943 28.738 -0.595 0.000 0.905 69 Q HN 0.137 8.280 8.270 -0.106 0.064 0.429 70 Y N -4.493 115.807 120.300 -0.001 0.000 2.468 70 Y HA 0.043 nan 4.550 nan 0.000 0.268 70 Y C -0.458 175.420 175.900 -0.038 0.000 1.177 70 Y CA -1.544 56.541 58.100 -0.025 0.000 1.265 70 Y CB 0.112 38.544 38.460 -0.047 0.000 1.103 70 Y HN -0.369 7.724 8.280 -0.251 0.036 0.522 71 V N 2.847 122.794 119.914 0.055 0.000 2.555 71 V HA 0.119 nan 4.120 nan 0.000 0.286 71 V C -1.734 174.401 176.094 0.068 0.000 1.044 71 V CA -1.977 60.344 62.300 0.035 0.000 1.026 71 V CB -0.120 31.741 31.823 0.063 0.000 0.981 71 V HN -0.497 7.650 8.190 0.036 0.065 0.480 72 P HA 0.129 nan 4.420 nan 0.000 0.275 72 P C -2.037 175.289 177.300 0.044 0.000 1.276 72 P CA -0.081 63.044 63.100 0.040 0.000 0.782 72 P CB -0.122 31.593 31.700 0.026 0.000 0.851 73 V N -2.649 117.286 119.914 0.035 0.000 2.769 73 V HA 0.694 nan 4.120 nan 0.000 0.312 73 V C -1.169 174.920 176.094 -0.008 0.000 1.061 73 V CA -2.641 59.676 62.300 0.029 0.000 0.931 73 V CB 2.592 34.439 31.823 0.040 0.000 1.010 73 V HN 0.036 8.240 8.190 0.024 0.000 0.433 74 T N 3.707 118.253 114.554 -0.014 0.000 2.932 74 T HA 0.382 nan 4.350 nan 0.000 0.318 74 T C -1.414 173.270 174.700 -0.027 0.000 1.265 74 T CA -0.263 61.807 62.100 -0.048 0.000 1.036 74 T CB 2.244 71.083 68.868 -0.048 0.000 1.209 74 T HN 0.233 8.475 8.240 0.003 0.000 0.484 75 C N 5.015 124.289 119.300 -0.043 0.000 2.396 75 C HA 0.771 nan 4.460 nan 0.000 0.359 75 C C -0.750 174.264 174.990 0.040 0.000 1.307 75 C CA -1.394 57.640 59.018 0.028 0.000 2.392 75 C CB 0.996 28.807 27.740 0.119 0.000 2.245 75 C HN 0.372 8.532 8.230 -0.117 0.000 0.615 76 M N -3.527 116.114 119.600 0.069 0.000 2.790 76 M HA 0.315 nan 4.480 nan 0.000 0.272 76 M C -2.986 173.350 176.300 0.060 0.000 1.168 76 M CA -0.532 54.804 55.300 0.059 0.000 0.829 76 M CB 2.393 35.013 32.600 0.034 0.000 1.675 76 M HN 0.612 8.949 8.290 0.078 0.000 0.505 77 Q N -0.410 119.421 119.800 0.052 0.000 2.278 77 Q HA 0.229 nan 4.340 nan 0.000 0.257 77 Q C -0.879 175.135 176.000 0.025 0.000 0.928 77 Q CA -0.628 55.198 55.803 0.038 0.000 0.932 77 Q CB 1.612 30.376 28.738 0.044 0.000 1.221 77 Q HN 0.100 8.400 8.270 0.051 0.000 0.434 78 E N 6.871 127.080 120.200 0.015 0.000 2.373 78 E HA 0.001 nan 4.350 nan 0.000 0.263 78 E C -0.666 175.941 176.600 0.012 0.000 1.073 78 E CA -0.777 55.630 56.400 0.012 0.000 0.894 78 E CB 1.559 31.263 29.700 0.006 0.000 1.008 78 E HN 0.379 8.744 8.360 0.009 0.000 0.420 79 M N 0.853 120.460 119.600 0.012 0.000 2.228 79 M HA 0.026 nan 4.480 nan 0.000 0.351 79 M C -0.236 176.070 176.300 0.010 0.000 1.233 79 M CA 0.384 55.692 55.300 0.012 0.000 1.129 79 M CB 0.751 33.358 32.600 0.011 0.000 1.604 79 M HN -0.151 8.147 8.290 0.012 0.000 0.457 80 D N 3.256 123.663 120.400 0.011 0.000 2.342 80 D HA -0.037 nan 4.640 nan 0.000 0.260 80 D C -0.513 175.792 176.300 0.008 0.000 1.278 80 D CA 0.241 54.247 54.000 0.010 0.000 0.910 80 D CB 0.047 40.855 40.800 0.014 0.000 1.079 80 D HN 0.158 8.536 8.370 0.014 0.000 0.496 81 V N 5.089 125.007 119.914 0.007 0.000 2.483 81 V HA 0.112 nan 4.120 nan 0.000 0.295 81 V C 0.303 176.400 176.094 0.004 0.000 1.035 81 V CA -0.889 61.414 62.300 0.005 0.000 0.896 81 V CB 2.422 34.248 31.823 0.005 0.000 0.986 81 V HN -0.016 8.178 8.190 0.006 0.000 0.447 82 T N 8.536 123.093 114.554 0.004 0.000 2.800 82 T HA -0.086 nan 4.350 nan 0.000 0.266 82 T C 0.554 175.255 174.700 0.002 0.000 0.939 82 T CA 1.928 64.030 62.100 0.003 0.000 1.199 82 T CB -1.303 67.567 68.868 0.003 0.000 0.899 82 T HN 0.573 8.815 8.240 0.004 0.000 0.555 83 G N 5.556 114.357 108.800 0.002 0.000 2.141 83 G HA2 -0.189 nan 3.960 nan 0.000 0.164 83 G HA3 -0.189 nan 3.960 nan 0.000 0.164 83 G C -0.492 174.408 174.900 0.001 0.000 1.009 83 G CA -0.409 44.691 45.100 0.000 0.000 0.677 83 G HN -0.128 8.164 8.290 0.002 0.000 0.508 84 G N -0.404 108.397 108.800 0.002 0.000 2.437 84 G HA2 0.129 nan 3.960 nan 0.000 0.319 84 G HA3 0.129 nan 3.960 nan 0.000 0.319 84 G C -1.273 173.629 174.900 0.004 0.000 1.158 84 G CA -0.845 44.257 45.100 0.004 0.000 0.899 84 G HN -0.482 7.810 8.290 0.003 0.000 0.502 85 L N -0.409 120.818 121.223 0.006 0.000 2.455 85 L HA -0.018 nan 4.340 nan 0.000 0.272 85 L C 0.172 177.043 176.870 0.002 0.000 1.174 85 L CA -0.521 54.323 54.840 0.007 0.000 0.869 85 L CB 1.006 43.073 42.059 0.014 0.000 1.130 85 L HN -0.034 8.202 8.230 0.009 0.000 0.474 86 K N 3.293 123.692 120.400 -0.001 0.000 2.138 86 K HA -0.023 nan 4.320 nan 0.000 0.251 86 K C -0.208 176.385 176.600 -0.012 0.000 1.015 86 K CA -1.194 55.088 56.287 -0.008 0.000 0.917 86 K CB 0.351 32.847 32.500 -0.007 0.000 1.021 86 K HN -0.077 8.173 8.250 0.000 0.000 0.485 87 K N -3.187 117.198 120.400 -0.025 0.000 3.078 87 K HA -0.474 nan 4.320 nan 0.000 0.261 87 K C -0.555 176.029 176.600 -0.027 0.000 0.947 87 K CA 0.570 56.837 56.287 -0.034 0.000 0.702 87 K CB -2.195 30.288 32.500 -0.028 0.000 1.318 87 K HN 0.061 8.742 8.250 -0.030 -0.449 0.473 88 C N -2.281 117.006 119.300 -0.022 0.000 2.401 88 C HA 0.540 nan 4.460 nan 0.000 0.365 88 C C -1.058 173.920 174.990 -0.021 0.000 1.250 88 C CA -0.866 58.145 59.018 -0.011 0.000 2.131 88 C CB 1.260 29.002 27.740 0.004 0.000 2.445 88 C HN -0.547 7.668 8.230 -0.025 0.000 0.550 89 I N 6.211 126.767 120.570 -0.023 0.000 2.465 89 I HA 0.591 nan 4.170 nan 0.000 0.291 89 I C -2.014 174.082 176.117 -0.035 0.000 1.014 89 I CA -0.702 60.582 61.300 -0.027 0.000 1.093 89 I CB 2.926 40.907 38.000 -0.032 0.000 1.267 89 I HN 0.503 8.701 8.210 -0.020 0.000 0.431 90 R N 4.808 125.289 120.500 -0.031 0.000 2.795 90 R HA 0.912 nan 4.340 nan 0.000 0.275 90 R C -2.451 173.823 176.300 -0.043 0.000 0.981 90 R CA -1.667 54.405 56.100 -0.047 0.000 0.917 90 R CB 4.243 34.530 30.300 -0.022 0.000 1.202 90 R HN 0.329 8.587 8.270 -0.019 0.000 0.469 91 V N 1.550 121.427 119.914 -0.062 0.000 2.841 91 V HA 0.784 nan 4.120 nan 0.000 0.310 91 V C -2.458 173.617 176.094 -0.032 0.000 1.090 91 V CA -2.331 59.947 62.300 -0.038 0.000 0.930 91 V CB 4.028 35.824 31.823 -0.044 0.000 1.014 91 V HN 0.652 8.786 8.190 -0.094 0.000 0.425 92 M N 9.368 128.964 119.600 -0.006 0.000 2.078 92 M HA 0.618 nan 4.480 nan 0.000 0.320 92 M C -2.455 173.862 176.300 0.027 0.000 0.969 92 M CA -1.269 54.033 55.300 0.004 0.000 0.929 92 M CB 3.082 35.684 32.600 0.005 0.000 1.504 92 M HN 0.770 8.957 8.290 0.003 0.105 0.419 93 M N 7.834 127.460 119.600 0.043 0.000 2.205 93 M HA 0.598 nan 4.480 nan 0.000 0.344 93 M C -1.933 174.407 176.300 0.066 0.000 1.085 93 M CA -1.122 54.221 55.300 0.073 0.000 1.001 93 M CB 3.328 35.987 32.600 0.098 0.000 1.626 93 M HN 0.600 8.914 8.290 0.039 0.000 0.442 94 T N 8.458 123.046 114.554 0.057 0.000 2.770 94 T HA 0.624 nan 4.350 nan 0.000 0.297 94 T C -1.589 173.134 174.700 0.037 0.000 0.997 94 T CA -0.460 61.666 62.100 0.043 0.000 0.949 94 T CB -0.245 68.641 68.868 0.030 0.000 0.941 94 T HN 0.466 8.742 8.240 0.060 0.000 0.457 95 V N 0.901 120.838 119.914 0.039 0.000 2.864 95 V HA 0.876 nan 4.120 nan 0.000 0.314 95 V C -2.005 174.100 176.094 0.019 0.000 1.073 95 V CA -3.430 58.887 62.300 0.028 0.000 0.956 95 V CB 2.867 34.716 31.823 0.043 0.000 1.023 95 V HN 1.085 9.301 8.190 0.045 0.000 0.435 96 Q N 3.595 123.399 119.800 0.007 0.000 2.288 96 Q HA 0.328 nan 4.340 nan 0.000 0.258 96 Q C -1.107 174.901 176.000 0.013 0.000 0.957 96 Q CA 0.157 55.964 55.803 0.006 0.000 0.919 96 Q CB 1.388 30.123 28.738 -0.004 0.000 1.185 96 Q HN 0.460 8.729 8.270 -0.002 0.000 0.408 97 T N 6.322 120.886 114.554 0.017 0.000 2.893 97 T HA 0.267 nan 4.350 nan 0.000 0.337 97 T C -2.435 172.276 174.700 0.019 0.000 1.587 97 T CA -0.719 61.394 62.100 0.021 0.000 1.066 97 T CB 1.924 70.808 68.868 0.027 0.000 1.414 97 T HN 0.601 8.740 8.240 0.016 0.110 0.488 98 D N 1.190 121.601 120.400 0.018 0.000 2.440 98 D HA 0.081 nan 4.640 nan 0.000 0.216 98 D C 0.064 176.375 176.300 0.018 0.000 1.150 98 D CA -0.653 53.357 54.000 0.016 0.000 0.832 98 D CB -0.370 40.438 40.800 0.013 0.000 0.992 98 D HN -0.050 8.333 8.370 0.020 0.000 0.502 99 V N 4.033 123.960 119.914 0.022 0.000 2.493 99 V HA 0.017 nan 4.120 nan 0.000 0.292 99 V C -1.549 174.554 176.094 0.015 0.000 1.016 99 V CA -1.195 61.117 62.300 0.021 0.000 1.097 99 V CB -0.891 30.948 31.823 0.026 0.000 0.947 99 V HN -0.509 7.629 8.190 0.024 0.066 0.479 100 P HA 0.080 nan 4.420 nan 0.000 0.270 100 P C 0.518 177.825 177.300 0.011 0.000 1.223 100 P CA -0.773 62.335 63.100 0.013 0.000 0.785 100 P CB 1.023 32.731 31.700 0.012 0.000 0.923 101 Q N 1.732 121.545 119.800 0.022 0.000 2.103 101 Q HA -0.438 nan 4.340 nan 0.000 0.213 101 Q C 1.718 177.733 176.000 0.025 0.000 1.008 101 Q CA 4.306 60.130 55.803 0.035 0.000 0.879 101 Q CB -0.281 28.483 28.738 0.044 0.000 0.946 101 Q HN 0.570 8.854 8.270 0.024 0.000 0.413 102 D N -4.616 115.794 120.400 0.017 0.000 2.352 102 D HA -0.126 nan 4.640 nan 0.000 0.232 102 D C 0.485 176.774 176.300 -0.018 0.000 1.055 102 D CA 1.796 55.802 54.000 0.009 0.000 0.891 102 D CB -1.228 39.581 40.800 0.015 0.000 0.897 102 D HN 0.265 8.633 8.370 0.018 0.013 0.529 103 Q N -3.446 116.334 119.800 -0.033 0.000 2.245 103 Q HA 0.183 nan 4.340 nan 0.000 0.236 103 Q C -0.133 175.814 176.000 -0.090 0.000 0.842 103 Q CA -0.400 55.377 55.803 -0.043 0.000 0.945 103 Q CB 2.178 30.907 28.738 -0.016 0.000 1.122 103 Q HN -0.158 7.903 8.270 -0.026 0.193 0.506 104 I N 1.354 121.845 120.570 -0.132 0.000 2.598 104 I HA -0.220 nan 4.170 nan 0.000 0.284 104 I C -0.180 175.700 176.117 -0.395 0.000 1.140 104 I CA 0.434 61.609 61.300 -0.208 0.000 1.420 104 I CB -0.509 37.399 38.000 -0.154 0.000 1.387 104 I HN -0.745 7.296 8.210 -0.100 0.108 0.553 105 R N 7.911 128.245 120.500 -0.277 0.000 2.210 105 R HA 0.057 nan 4.340 nan 0.000 0.338 105 R C -1.291 174.888 176.300 -0.201 0.000 1.062 105 R CA -0.948 55.014 56.100 -0.231 0.000 0.902 105 R CB 0.341 30.561 30.300 -0.133 0.000 1.050 105 R HN 0.215 8.705 8.270 -0.194 -0.336 0.461 106 H N 2.609 121.706 119.070 0.045 0.000 2.502 106 H HA 0.096 nan 4.556 nan 0.000 0.327 106 H C -0.383 174.975 175.328 0.050 0.000 1.099 106 H CA -0.320 55.759 56.048 0.052 0.000 1.323 106 H CB 1.378 31.243 29.762 0.173 0.000 1.450 106 H HN 0.122 8.290 8.280 -0.186 0.000 0.502 107 V N 5.806 125.721 119.914 0.002 0.000 2.313 107 V HA 0.228 nan 4.120 nan 0.000 0.278 107 V C -1.581 174.341 176.094 -0.287 0.000 1.017 107 V CA -0.582 61.679 62.300 -0.064 0.000 0.823 107 V CB 0.464 32.240 31.823 -0.078 0.000 1.010 107 V HN 0.094 8.241 8.190 -0.072 0.000 0.443 108 Y N 6.834 127.147 120.300 0.022 0.000 2.328 108 Y HA 0.592 nan 4.550 nan 0.000 0.337 108 Y C -0.696 175.205 175.900 0.001 0.000 1.008 108 Y CA -0.198 57.907 58.100 0.009 0.000 1.129 108 Y CB 1.105 39.572 38.460 0.011 0.000 1.185 108 Y HN 0.159 8.621 8.280 0.303 0.000 0.476 109 L N 1.873 123.135 121.223 0.065 0.000 2.257 109 L HA 0.448 nan 4.340 nan 0.000 0.257 109 L C -0.175 176.719 176.870 0.041 0.000 1.033 109 L CA -1.239 53.623 54.840 0.037 0.000 0.835 109 L CB 3.957 46.010 42.059 -0.010 0.000 1.398 109 L HN 0.768 9.017 8.230 0.032 0.000 0.429 110 E N -2.187 118.026 120.200 0.023 0.000 3.439 110 E HA -0.498 nan 4.350 nan 0.000 0.385 110 E C 1.779 178.395 176.600 0.026 0.000 1.557 110 E CA 2.689 59.099 56.400 0.017 0.000 1.684 110 E CB -0.925 28.778 29.700 0.005 0.000 1.677 110 E HN 0.286 8.657 8.360 0.018 0.000 0.455 111 K N 0.398 120.811 120.400 0.022 0.000 2.504 111 K HA -0.126 nan 4.320 nan 0.000 0.195 111 K C 2.111 178.736 176.600 0.042 0.000 1.036 111 K CA 1.682 57.984 56.287 0.025 0.000 0.984 111 K CB -0.109 32.400 32.500 0.015 0.000 0.788 111 K HN 0.033 8.292 8.250 0.015 0.000 0.488 112 A N -0.329 122.532 122.820 0.068 0.000 2.209 112 A HA 0.040 nan 4.320 nan 0.000 0.212 112 A C 1.428 179.108 177.584 0.160 0.000 1.158 112 A CA 2.015 54.128 52.037 0.128 0.000 0.742 112 A CB -0.741 18.370 19.000 0.186 0.000 0.790 112 A HN 0.086 8.222 8.150 0.058 0.049 0.472 113 V N -5.094 114.888 119.914 0.113 0.000 2.828 113 V HA -0.320 nan 4.120 nan 0.000 0.260 113 V C 1.182 177.290 176.094 0.022 0.000 1.101 113 V CA 3.060 65.417 62.300 0.094 0.000 1.123 113 V CB -1.272 30.587 31.823 0.059 0.000 0.704 113 V HN -0.385 7.805 8.190 0.085 0.051 0.493 114 V N -0.001 119.918 119.914 0.008 0.000 3.078 114 V HA -0.206 nan 4.120 nan 0.000 0.265 114 V C 0.488 176.532 176.094 -0.082 0.000 1.122 114 V CA 1.999 64.283 62.300 -0.026 0.000 1.141 114 V CB 0.298 32.116 31.823 -0.009 0.000 0.735 114 V HN -0.489 7.656 8.190 0.030 0.063 0.498 115 L N 0.000 121.129 121.223 -0.157 0.000 2.949 115 L HA 0.000 nan 4.340 nan 0.000 0.249 115 L CA 0.000 54.635 54.840 -0.341 0.000 0.813 115 L CB 0.000 41.835 42.059 -0.374 0.000 0.961 115 L HN 0.000 8.079 8.230 -0.117 0.081 0.502