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 2chs_1_B 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 0.010 0.000 1.140 2 M CA 0.000 55.305 55.300 0.008 0.000 0.988 2 M CB 0.000 32.607 32.600 0.012 0.000 1.302 3 I N -3.198 117.380 120.570 0.012 0.000 2.530 3 I HA 0.780 nan 4.170 nan 0.000 0.297 3 I C -1.720 174.411 176.117 0.023 0.000 1.011 3 I CA -1.265 60.044 61.300 0.015 0.000 1.107 3 I CB 3.041 41.048 38.000 0.011 0.000 1.285 3 I HN -0.012 8.206 8.210 0.013 0.000 0.436 4 R N 3.026 123.544 120.500 0.031 0.000 2.808 4 R HA 0.462 nan 4.340 nan 0.000 0.272 4 R C -1.281 175.053 176.300 0.057 0.000 0.995 4 R CA -1.700 54.427 56.100 0.045 0.000 0.917 4 R CB 4.714 35.042 30.300 0.047 0.000 1.217 4 R HN 0.682 8.969 8.270 0.029 0.000 0.471 5 G N -0.364 108.482 108.800 0.075 0.000 2.389 5 G HA2 0.703 nan 3.960 nan 0.000 0.317 5 G HA3 0.703 nan 3.960 nan 0.000 0.317 5 G C -1.986 173.006 174.900 0.153 0.000 1.137 5 G CA -1.234 43.918 45.100 0.087 0.000 0.870 5 G HN 0.292 8.628 8.290 0.077 0.000 0.496 6 I N 0.855 121.508 120.570 0.139 0.000 2.509 6 I HA 0.457 nan 4.170 nan 0.000 0.293 6 I C -1.387 174.824 176.117 0.156 0.000 1.020 6 I CA -0.815 60.604 61.300 0.200 0.000 1.088 6 I CB 3.254 41.300 38.000 0.076 0.000 1.267 6 I HN 0.765 8.928 8.210 0.098 0.106 0.430 7 R N 3.793 124.430 120.500 0.228 0.000 2.732 7 R HA 0.860 nan 4.340 nan 0.000 0.278 7 R C -1.191 175.036 176.300 -0.121 0.000 0.976 7 R CA -2.837 53.270 56.100 0.012 0.000 0.963 7 R CB 3.327 33.572 30.300 -0.091 0.000 1.150 7 R HN 0.618 9.221 8.270 0.555 0.000 0.478 8 G N -2.407 106.288 108.800 -0.175 0.000 2.720 8 G HA2 0.725 nan 3.960 nan 0.000 0.295 8 G HA3 0.725 nan 3.960 nan 0.000 0.295 8 G C -3.281 171.531 174.900 -0.146 0.000 1.437 8 G CA 0.122 45.050 45.100 -0.287 0.000 0.886 8 G HN -0.300 7.938 8.290 -0.087 0.000 0.509 9 A N -0.126 122.636 122.820 -0.096 0.000 2.517 9 A HA 0.941 nan 4.320 nan 0.000 0.297 9 A C -2.764 174.862 177.584 0.071 0.000 1.050 9 A CA -0.538 51.542 52.037 0.072 0.000 0.694 9 A CB 3.157 22.309 19.000 0.252 0.000 1.277 9 A HN 0.245 8.274 8.150 -0.203 0.000 0.400 10 T N 0.645 115.224 114.554 0.042 0.000 2.841 10 T HA 0.637 nan 4.350 nan 0.000 0.296 10 T C -2.414 172.298 174.700 0.021 0.000 1.166 10 T CA -1.530 60.587 62.100 0.028 0.000 1.007 10 T CB 3.004 71.872 68.868 0.000 0.000 1.253 10 T HN 0.234 8.495 8.240 0.035 0.000 0.511 11 T N -1.297 113.265 114.554 0.012 0.000 2.907 11 T HA 0.871 nan 4.350 nan 0.000 0.292 11 T C -1.114 173.583 174.700 -0.005 0.000 1.043 11 T CA -2.248 59.854 62.100 0.003 0.000 1.003 11 T CB 2.713 71.585 68.868 0.006 0.000 1.084 11 T HN -0.243 8.004 8.240 0.011 0.000 0.483 12 V N -4.956 114.951 119.914 -0.011 0.000 2.975 12 V HA 0.618 nan 4.120 nan 0.000 0.318 12 V C 0.089 176.175 176.094 -0.013 0.000 1.077 12 V CA -3.418 58.873 62.300 -0.015 0.000 1.000 12 V CB 2.107 33.917 31.823 -0.022 0.000 1.066 12 V HN 0.132 8.314 8.190 -0.013 0.000 0.452 13 E N 0.781 120.974 120.200 -0.012 0.000 2.140 13 E HA -0.008 nan 4.350 nan 0.000 0.191 13 E C 0.209 176.802 176.600 -0.011 0.000 0.973 13 E CA 1.156 57.550 56.400 -0.010 0.000 0.829 13 E CB 0.792 30.487 29.700 -0.008 0.000 0.781 13 E HN 0.065 8.891 8.360 -0.013 -0.474 0.466 14 R N -1.895 118.597 120.500 -0.014 0.000 2.673 14 R HA 0.203 nan 4.340 nan 0.000 0.281 14 R C -1.818 174.470 176.300 -0.019 0.000 0.991 14 R CA -1.363 54.730 56.100 -0.013 0.000 0.896 14 R CB 2.487 32.781 30.300 -0.010 0.000 1.201 14 R HN -0.751 7.634 8.270 -0.015 -0.123 0.457 15 D N 2.477 122.865 120.400 -0.019 0.000 2.455 15 D HA -0.010 nan 4.640 nan 0.000 0.234 15 D C -1.145 175.144 176.300 -0.019 0.000 1.224 15 D CA 0.152 54.136 54.000 -0.027 0.000 0.999 15 D CB -0.474 40.310 40.800 -0.026 0.000 1.072 15 D HN 0.146 8.508 8.370 -0.013 0.000 0.514 16 T N 5.232 119.773 114.554 -0.022 0.000 2.912 16 T HA 0.254 nan 4.350 nan 0.000 0.299 16 T C -0.306 174.380 174.700 -0.022 0.000 1.052 16 T CA -1.114 60.975 62.100 -0.018 0.000 0.996 16 T CB 2.680 71.540 68.868 -0.014 0.000 1.070 16 T HN -0.503 7.701 8.240 -0.025 0.021 0.465 17 E N 6.503 126.691 120.200 -0.021 0.000 2.070 17 E HA -0.434 nan 4.350 nan 0.000 0.197 17 E C 0.654 177.244 176.600 -0.017 0.000 1.004 17 E CA 4.355 60.742 56.400 -0.021 0.000 0.805 17 E CB 0.010 29.699 29.700 -0.018 0.000 0.744 17 E HN 0.627 8.975 8.360 -0.019 0.000 0.451 18 E N -1.529 118.662 120.200 -0.015 0.000 2.110 18 E HA -0.294 nan 4.350 nan 0.000 0.193 18 E C 1.946 178.536 176.600 -0.016 0.000 0.988 18 E CA 2.830 59.222 56.400 -0.014 0.000 0.804 18 E CB -0.188 29.505 29.700 -0.012 0.000 0.745 18 E HN 0.356 8.707 8.360 -0.014 0.000 0.458 19 E N -0.537 119.653 120.200 -0.017 0.000 2.170 19 E HA -0.173 nan 4.350 nan 0.000 0.191 19 E C 2.468 179.056 176.600 -0.020 0.000 0.981 19 E CA 2.119 58.508 56.400 -0.018 0.000 0.830 19 E CB 0.117 29.807 29.700 -0.017 0.000 0.775 19 E HN -0.705 7.532 8.360 -0.017 0.112 0.470 20 I N 0.654 121.211 120.570 -0.022 0.000 2.179 20 I HA -0.501 nan 4.170 nan 0.000 0.242 20 I C 1.799 177.904 176.117 -0.020 0.000 1.088 20 I CA 4.429 65.716 61.300 -0.022 0.000 1.357 20 I CB 0.036 38.021 38.000 -0.025 0.000 1.051 20 I HN -0.019 8.177 8.210 -0.023 0.000 0.409 21 L N -2.135 119.077 121.223 -0.018 0.000 2.056 21 L HA -0.462 nan 4.340 nan 0.000 0.207 21 L C 2.080 178.931 176.870 -0.031 0.000 1.078 21 L CA 3.272 58.100 54.840 -0.021 0.000 0.749 21 L CB -0.770 41.280 42.059 -0.016 0.000 0.901 21 L HN -0.190 8.030 8.230 -0.017 0.000 0.433 22 Q N -0.352 119.431 119.800 -0.028 0.000 2.084 22 Q HA -0.378 nan 4.340 nan 0.000 0.202 22 Q C 2.411 178.390 176.000 -0.036 0.000 0.978 22 Q CA 3.610 59.394 55.803 -0.032 0.000 0.844 22 Q CB -0.136 28.587 28.738 -0.025 0.000 0.898 22 Q HN -0.233 8.023 8.270 -0.024 0.000 0.426 23 K N -1.530 118.852 120.400 -0.031 0.000 2.155 23 K HA -0.162 nan 4.320 nan 0.000 0.203 23 K C 2.807 179.384 176.600 -0.038 0.000 1.052 23 K CA 2.344 58.613 56.287 -0.031 0.000 0.948 23 K CB -0.387 32.100 32.500 -0.022 0.000 0.728 23 K HN -0.431 7.803 8.250 -0.027 0.000 0.448 24 T N 3.453 117.983 114.554 -0.040 0.000 2.812 24 T HA -0.203 nan 4.350 nan 0.000 0.264 24 T C 1.510 176.164 174.700 -0.076 0.000 1.042 24 T CA 5.083 67.153 62.100 -0.049 0.000 1.140 24 T CB -0.501 68.345 68.868 -0.036 0.000 0.870 24 T HN 0.244 8.464 8.240 -0.034 0.000 0.445 25 K N 1.520 121.873 120.400 -0.078 0.000 2.063 25 K HA -0.459 nan 4.320 nan 0.000 0.208 25 K C 1.988 178.522 176.600 -0.110 0.000 1.048 25 K CA 3.634 59.856 56.287 -0.107 0.000 0.928 25 K CB -0.164 32.283 32.500 -0.089 0.000 0.713 25 K HN 0.090 8.304 8.250 -0.062 0.000 0.442 26 Q N -1.598 118.154 119.800 -0.080 0.000 2.124 26 Q HA -0.315 nan 4.340 nan 0.000 0.202 26 Q C 2.675 178.627 176.000 -0.080 0.000 0.977 26 Q CA 2.951 58.711 55.803 -0.072 0.000 0.850 26 Q CB -0.005 28.702 28.738 -0.051 0.000 0.901 26 Q HN -0.030 8.200 8.270 -0.066 0.000 0.429 27 L N 0.494 121.670 121.223 -0.078 0.000 2.027 27 L HA -0.273 nan 4.340 nan 0.000 0.206 27 L C 1.308 178.112 176.870 -0.110 0.000 1.074 27 L CA 3.099 57.889 54.840 -0.083 0.000 0.745 27 L CB -0.298 41.718 42.059 -0.072 0.000 0.898 27 L HN -0.434 7.673 8.230 -0.071 0.080 0.433 28 L N -2.062 119.080 121.223 -0.136 0.000 2.046 28 L HA -0.545 nan 4.340 nan 0.000 0.208 28 L C 2.190 178.936 176.870 -0.206 0.000 1.077 28 L CA 3.535 58.260 54.840 -0.192 0.000 0.747 28 L CB -0.684 41.211 42.059 -0.273 0.000 0.896 28 L HN 0.122 8.276 8.230 -0.127 0.000 0.432 29 E N -1.101 118.991 120.200 -0.180 0.000 2.118 29 E HA -0.427 nan 4.350 nan 0.000 0.195 29 E C 2.446 178.980 176.600 -0.110 0.000 0.992 29 E CA 3.478 59.788 56.400 -0.149 0.000 0.804 29 E CB -0.381 29.250 29.700 -0.114 0.000 0.741 29 E HN 0.189 8.450 8.360 -0.166 0.000 0.458 30 K N -0.196 120.144 120.400 -0.100 0.000 2.076 30 K HA -0.156 nan 4.320 nan 0.000 0.204 30 K C 2.150 178.692 176.600 -0.098 0.000 1.051 30 K CA 2.194 58.429 56.287 -0.087 0.000 0.949 30 K CB -0.426 32.029 32.500 -0.075 0.000 0.726 30 K HN -0.663 7.511 8.250 -0.103 0.014 0.443 31 I N 0.347 120.854 120.570 -0.104 0.000 2.163 31 I HA -0.562 nan 4.170 nan 0.000 0.243 31 I C 1.934 178.005 176.117 -0.077 0.000 1.085 31 I CA 4.334 65.577 61.300 -0.095 0.000 1.347 31 I CB -0.005 37.945 38.000 -0.083 0.000 1.044 31 I HN -0.358 7.786 8.210 -0.109 0.000 0.408 32 I N -1.019 119.514 120.570 -0.063 0.000 2.127 32 I HA -0.703 nan 4.170 nan 0.000 0.241 32 I C 1.575 177.661 176.117 -0.051 0.000 1.075 32 I CA 4.650 65.949 61.300 -0.001 0.000 1.334 32 I CB -0.297 37.709 38.000 0.010 0.000 1.040 32 I HN -0.023 8.129 8.210 -0.097 0.000 0.405 33 E N -0.029 120.122 120.200 -0.081 0.000 2.070 33 E HA -0.398 nan 4.350 nan 0.000 0.197 33 E C 2.107 178.551 176.600 -0.262 0.000 1.004 33 E CA 3.171 59.500 56.400 -0.118 0.000 0.805 33 E CB -0.149 29.502 29.700 -0.082 0.000 0.744 33 E HN -0.490 7.825 8.360 -0.075 0.000 0.451 34 E N -3.466 116.602 120.200 -0.220 0.000 2.106 34 E HA -0.208 nan 4.350 nan 0.000 0.192 34 E C 1.428 177.819 176.600 -0.350 0.000 0.984 34 E CA 2.260 58.510 56.400 -0.251 0.000 0.806 34 E CB 0.427 30.035 29.700 -0.154 0.000 0.750 34 E HN -0.179 8.089 8.360 -0.154 0.000 0.458 35 N N -4.660 113.885 118.700 -0.258 0.000 2.203 35 N HA 0.118 nan 4.740 nan 0.000 0.207 35 N C -0.410 175.071 175.510 -0.049 0.000 1.130 35 N CA -0.143 52.817 53.050 -0.150 0.000 0.861 35 N CB 1.297 39.744 38.487 -0.066 0.000 1.005 35 N HN -0.240 7.915 8.380 -0.192 0.110 0.507 36 H N -3.003 116.082 119.070 0.025 0.000 2.677 36 H HA -0.362 nan 4.556 nan 0.000 0.321 36 H C -1.154 174.208 175.328 0.056 0.000 1.171 36 H CA 0.963 57.033 56.048 0.036 0.000 1.139 36 H CB -2.964 26.810 29.762 0.020 0.000 1.515 36 H HN 0.196 8.204 8.280 -0.364 0.052 0.423 37 T N 1.542 116.189 114.554 0.154 0.000 2.817 37 T HA 0.069 nan 4.350 nan 0.000 0.293 37 T C -0.448 174.364 174.700 0.186 0.000 0.964 37 T CA 0.529 62.731 62.100 0.170 0.000 1.085 37 T CB 0.637 69.652 68.868 0.245 0.000 0.921 37 T HN -0.506 7.805 8.240 0.120 0.000 0.502 38 K N 4.404 124.844 120.400 0.066 0.000 2.164 38 K HA 0.592 nan 4.320 nan 0.000 0.258 38 K C -0.086 176.370 176.600 -0.240 0.000 0.951 38 K CA -3.823 52.457 56.287 -0.011 0.000 0.844 38 K CB -0.322 32.165 32.500 -0.021 0.000 1.099 38 K HN -0.532 7.942 8.250 0.034 -0.204 0.435 39 P HA -0.208 nan 4.420 nan 0.000 0.215 39 P C 0.856 177.824 177.300 -0.553 0.000 1.153 39 P CA 2.568 65.017 63.100 -1.085 0.000 0.853 39 P CB 0.019 30.956 31.700 -1.272 0.000 0.788 40 E N -2.664 117.351 120.200 -0.308 0.000 2.472 40 E HA -0.190 nan 4.350 nan 0.000 0.200 40 E C 0.887 177.401 176.600 -0.142 0.000 1.046 40 E CA 1.726 58.018 56.400 -0.181 0.000 0.871 40 E CB -1.947 27.684 29.700 -0.115 0.000 0.806 40 E HN 0.485 8.678 8.360 -0.279 0.000 0.533 41 D N -0.538 119.769 120.400 -0.154 0.000 2.348 41 D HA 0.066 nan 4.640 nan 0.000 0.211 41 D C -1.108 175.139 176.300 -0.088 0.000 0.998 41 D CA 1.036 54.980 54.000 -0.093 0.000 0.873 41 D CB 0.957 41.723 40.800 -0.057 0.000 0.925 41 D HN -0.077 7.977 8.370 -0.208 0.191 0.524 42 V N 0.607 120.434 119.914 -0.146 0.000 2.406 42 V HA 0.120 nan 4.120 nan 0.000 0.272 42 V C 0.754 176.813 176.094 -0.058 0.000 1.043 42 V CA 0.458 62.701 62.300 -0.095 0.000 0.915 42 V CB 0.367 32.083 31.823 -0.179 0.000 0.988 42 V HN -0.269 7.628 8.190 -0.219 0.162 0.466 43 V N 8.423 128.326 119.914 -0.018 0.000 2.323 43 V HA -0.124 nan 4.120 nan 0.000 0.244 43 V C -0.130 175.965 176.094 0.001 0.000 1.041 43 V CA 2.575 64.869 62.300 -0.011 0.000 1.025 43 V CB 0.474 32.297 31.823 0.000 0.000 0.656 43 V HN 0.966 9.052 8.190 -0.005 0.102 0.451 44 Q N -7.797 112.015 119.800 0.020 0.000 2.829 44 Q HA 0.358 nan 4.340 nan 0.000 0.296 44 Q C -2.708 173.326 176.000 0.056 0.000 0.893 44 Q CA -0.616 55.207 55.803 0.034 0.000 0.772 44 Q CB 3.214 31.965 28.738 0.022 0.000 1.489 44 Q HN -0.783 7.502 8.270 0.026 0.000 0.420 45 M N -0.009 119.628 119.600 0.061 0.000 2.421 45 M HA 0.674 nan 4.480 nan 0.000 0.287 45 M C -2.642 173.683 176.300 0.042 0.000 1.183 45 M CA -0.315 55.026 55.300 0.068 0.000 0.916 45 M CB 4.388 37.052 32.600 0.107 0.000 1.701 45 M HN 0.099 8.420 8.290 0.052 0.000 0.470 46 L N 2.792 124.035 121.223 0.034 0.000 2.341 46 L HA 0.777 nan 4.340 nan 0.000 0.278 46 L C -1.772 175.112 176.870 0.023 0.000 1.005 46 L CA -1.069 53.784 54.840 0.022 0.000 0.818 46 L CB 2.692 44.762 42.059 0.019 0.000 1.259 46 L HN 0.668 8.921 8.230 0.038 0.000 0.418 47 L N 3.351 124.587 121.223 0.022 0.000 2.333 47 L HA 0.671 nan 4.340 nan 0.000 0.280 47 L C -1.643 175.248 176.870 0.035 0.000 1.004 47 L CA -1.099 53.757 54.840 0.026 0.000 0.820 47 L CB 1.976 44.053 42.059 0.030 0.000 1.247 47 L HN 0.457 8.697 8.230 0.017 0.000 0.416 48 S N 2.305 118.024 115.700 0.031 0.000 2.568 48 S HA 0.825 nan 4.470 nan 0.000 0.302 48 S C -1.944 172.673 174.600 0.028 0.000 1.082 48 S CA -2.113 56.108 58.200 0.034 0.000 1.009 48 S CB 3.055 66.272 63.200 0.028 0.000 1.069 48 S HN 0.864 9.189 8.310 0.025 0.000 0.500 49 A N -0.184 122.650 122.820 0.024 0.000 2.435 49 A HA 0.765 nan 4.320 nan 0.000 0.304 49 A C -0.871 176.706 177.584 -0.013 0.000 1.064 49 A CA -1.490 50.546 52.037 -0.002 0.000 0.727 49 A CB 2.906 21.893 19.000 -0.022 0.000 1.284 49 A HN 0.035 8.206 8.150 0.034 0.000 0.415 50 T N -0.382 114.158 114.554 -0.023 0.000 2.906 50 T HA 0.047 nan 4.350 nan 0.000 0.320 50 T C -0.304 174.365 174.700 -0.051 0.000 1.088 50 T CA -1.086 60.999 62.100 -0.025 0.000 1.120 50 T CB -1.359 67.495 68.868 -0.023 0.000 1.000 50 T HN 0.406 8.633 8.240 -0.021 0.000 0.550 51 P HA -0.062 nan 4.420 nan 0.000 0.249 51 P C -1.214 176.068 177.300 -0.030 0.000 1.227 51 P CA 1.297 64.398 63.100 0.002 0.000 0.753 51 P CB -0.458 31.272 31.700 0.050 0.000 0.966 52 D N -4.389 115.935 120.400 -0.127 0.000 2.369 52 D HA -0.076 nan 4.640 nan 0.000 0.211 52 D C -0.609 175.473 176.300 -0.362 0.000 1.077 52 D CA -0.562 53.358 54.000 -0.135 0.000 0.842 52 D CB -0.198 40.574 40.800 -0.046 0.000 0.947 52 D HN -0.769 7.407 8.370 -0.116 0.124 0.509 53 L N 0.313 121.221 121.223 -0.525 0.000 2.305 53 L HA 0.207 nan 4.340 nan 0.000 0.284 53 L C -0.393 176.074 176.870 -0.671 0.000 1.013 53 L CA -0.622 53.959 54.840 -0.432 0.000 0.819 53 L CB 1.363 43.294 42.059 -0.213 0.000 1.227 53 L HN -0.636 7.323 8.230 -0.452 0.000 0.417 54 H N 4.234 123.264 119.070 -0.067 0.000 3.540 54 H HA 0.142 nan 4.556 nan 0.000 0.259 54 H C 0.400 175.646 175.328 -0.136 0.000 1.197 54 H CA 0.136 56.121 56.048 -0.105 0.000 1.136 54 H CB 1.111 30.824 29.762 -0.083 0.000 1.605 54 H HN 0.393 9.078 8.280 -0.188 -0.517 0.657 55 A N 1.906 124.698 122.820 -0.047 0.000 2.016 55 A HA -0.062 nan 4.320 nan 0.000 0.217 55 A C -0.953 176.571 177.584 -0.099 0.000 1.162 55 A CA 1.841 53.846 52.037 -0.053 0.000 0.662 55 A CB 1.018 19.996 19.000 -0.038 0.000 0.812 55 A HN -0.409 7.883 8.150 -0.075 -0.187 0.450 56 V N -3.758 116.070 119.914 -0.144 0.000 3.264 56 V HA 0.314 nan 4.120 nan 0.000 0.294 56 V C -1.636 174.347 176.094 -0.186 0.000 1.429 56 V CA -1.475 60.734 62.300 -0.152 0.000 1.053 56 V CB 3.118 34.914 31.823 -0.045 0.000 1.128 56 V HN -0.583 7.518 8.190 -0.147 0.000 0.452 57 F N 3.397 123.348 119.950 0.002 0.000 2.438 57 F HA 0.429 nan 4.527 nan 0.000 0.356 57 F C -0.886 174.909 175.800 -0.010 0.000 1.099 57 F CA -2.041 55.958 58.000 -0.001 0.000 1.185 57 F CB 0.138 39.140 39.000 0.004 0.000 1.115 57 F HN 0.133 8.461 8.300 0.047 0.000 0.526 58 P HA -0.330 nan 4.420 nan 0.000 0.217 58 P C 0.149 177.492 177.300 0.073 0.000 1.148 58 P CA 2.279 65.429 63.100 0.083 0.000 0.834 58 P CB -0.134 31.601 31.700 0.058 0.000 0.783 59 A N -3.159 119.719 122.820 0.098 0.000 2.032 59 A HA -0.290 nan 4.320 nan 0.000 0.221 59 A C 2.044 179.653 177.584 0.041 0.000 1.165 59 A CA 2.756 54.822 52.037 0.048 0.000 0.645 59 A CB -0.858 18.148 19.000 0.009 0.000 0.807 59 A HN -0.290 7.923 8.150 0.149 0.026 0.453 60 K N -1.097 119.344 120.400 0.068 0.000 2.209 60 K HA -0.270 nan 4.320 nan 0.000 0.204 60 K C 2.092 178.699 176.600 0.012 0.000 1.048 60 K CA 2.465 58.780 56.287 0.047 0.000 0.940 60 K CB -0.092 32.449 32.500 0.068 0.000 0.729 60 K HN -0.409 7.856 8.250 0.109 0.050 0.451 61 A N -0.470 122.349 122.820 -0.001 0.000 1.940 61 A HA -0.194 nan 4.320 nan 0.000 0.219 61 A C 2.097 179.643 177.584 -0.063 0.000 1.176 61 A CA 2.960 54.976 52.037 -0.035 0.000 0.631 61 A CB -0.697 18.275 19.000 -0.047 0.000 0.814 61 A HN -0.111 7.921 8.150 0.014 0.126 0.446 62 V N -1.553 118.329 119.914 -0.054 0.000 2.720 62 V HA -0.323 nan 4.120 nan 0.000 0.256 62 V C 2.382 178.460 176.094 -0.026 0.000 1.082 62 V CA 3.224 65.485 62.300 -0.066 0.000 1.101 62 V CB -1.017 30.814 31.823 0.012 0.000 0.693 62 V HN -0.434 7.605 8.190 -0.026 0.135 0.479 63 R N -1.287 119.205 120.500 -0.014 0.000 2.323 63 R HA -0.056 nan 4.340 nan 0.000 0.198 63 R C 1.037 177.327 176.300 -0.016 0.000 0.988 63 R CA 0.711 56.807 56.100 -0.006 0.000 1.041 63 R CB -0.898 29.399 30.300 -0.005 0.000 0.926 63 R HN -0.284 7.802 8.270 -0.015 0.175 0.476 64 E N -1.724 118.453 120.200 -0.039 0.000 2.501 64 E HA 0.093 nan 4.350 nan 0.000 0.200 64 E C -0.782 175.783 176.600 -0.059 0.000 1.016 64 E CA -0.117 56.258 56.400 -0.041 0.000 0.921 64 E CB 0.545 30.216 29.700 -0.048 0.000 1.034 64 E HN -0.300 7.858 8.360 -0.056 0.168 0.468 65 L N 1.970 123.149 121.223 -0.074 0.000 2.280 65 L HA 0.198 nan 4.340 nan 0.000 0.287 65 L C -0.596 176.327 176.870 0.088 0.000 1.023 65 L CA -1.029 53.742 54.840 -0.114 0.000 0.819 65 L CB 1.093 42.873 42.059 -0.465 0.000 1.212 65 L HN -0.679 7.367 8.230 -0.048 0.156 0.420 66 S N 5.818 121.579 115.700 0.102 0.000 2.537 66 S HA -0.117 nan 4.470 nan 0.000 0.286 66 S C 0.872 175.627 174.600 0.258 0.000 1.299 66 S CA 1.952 60.233 58.200 0.136 0.000 1.067 66 S CB 0.251 63.504 63.200 0.088 0.000 0.864 66 S HN 0.791 9.131 8.310 0.051 0.000 0.494 67 G N 2.386 111.295 108.800 0.181 0.000 2.199 67 G HA2 -0.257 nan 3.960 nan 0.000 0.254 67 G HA3 -0.257 nan 3.960 nan 0.000 0.254 67 G C 0.357 175.312 174.900 0.090 0.000 0.982 67 G CA 0.330 45.510 45.100 0.133 0.000 0.632 67 G HN 0.530 8.890 8.290 0.117 0.000 0.529 68 W N -0.129 121.154 121.300 -0.029 0.000 3.325 68 W HA 0.181 nan 4.660 nan 0.000 0.370 68 W C 0.479 176.948 176.519 -0.084 0.000 1.169 68 W CA -1.235 56.091 57.345 -0.031 0.000 1.874 68 W CB -0.462 28.984 29.460 -0.025 0.000 1.076 68 W HN -0.196 8.205 8.180 0.474 0.064 0.684 69 Q N 0.453 120.240 119.800 -0.023 0.000 2.226 69 Q HA -0.270 nan 4.340 nan 0.000 0.204 69 Q C 0.879 176.624 176.000 -0.424 0.000 0.975 69 Q CA 2.807 58.447 55.803 -0.271 0.000 0.866 69 Q CB -0.387 28.057 28.738 -0.490 0.000 0.915 69 Q HN 0.217 8.397 8.270 -0.002 0.089 0.440 70 Y N -4.322 115.980 120.300 0.004 0.000 2.555 70 Y HA 0.067 nan 4.550 nan 0.000 0.259 70 Y C -0.466 175.417 175.900 -0.028 0.000 1.179 70 Y CA -1.129 56.961 58.100 -0.017 0.000 1.230 70 Y CB 0.219 38.657 38.460 -0.038 0.000 1.146 70 Y HN -0.400 7.819 8.280 -0.060 0.025 0.526 71 V N 3.701 123.653 119.914 0.063 0.000 2.439 71 V HA 0.100 nan 4.120 nan 0.000 0.271 71 V C -1.979 174.157 176.094 0.070 0.000 1.040 71 V CA -2.260 60.068 62.300 0.046 0.000 1.002 71 V CB -0.842 31.034 31.823 0.088 0.000 1.000 71 V HN -0.606 7.539 8.190 0.046 0.073 0.477 72 P HA 0.144 nan 4.420 nan 0.000 0.276 72 P C -1.811 175.512 177.300 0.039 0.000 1.235 72 P CA -0.119 63.003 63.100 0.037 0.000 0.772 72 P CB 0.459 32.174 31.700 0.025 0.000 0.871 73 V N -4.809 115.118 119.914 0.021 0.000 2.925 73 V HA 0.658 nan 4.120 nan 0.000 0.311 73 V C -1.244 174.832 176.094 -0.030 0.000 1.104 73 V CA -1.932 60.377 62.300 0.014 0.000 0.954 73 V CB 3.283 35.122 31.823 0.026 0.000 1.022 73 V HN -0.136 8.058 8.190 0.007 0.000 0.427 74 T N 2.883 117.414 114.554 -0.037 0.000 2.853 74 T HA 0.408 nan 4.350 nan 0.000 0.311 74 T C -2.162 172.505 174.700 -0.056 0.000 1.307 74 T CA -0.174 61.876 62.100 -0.082 0.000 1.019 74 T CB 2.485 71.314 68.868 -0.066 0.000 1.264 74 T HN 0.191 8.423 8.240 -0.013 0.000 0.497 75 C N 3.363 122.612 119.300 -0.086 0.000 2.486 75 C HA 0.897 nan 4.460 nan 0.000 0.348 75 C C -1.102 173.900 174.990 0.021 0.000 1.203 75 C CA -1.680 57.335 59.018 -0.005 0.000 1.911 75 C CB 2.173 29.952 27.740 0.064 0.000 2.340 75 C HN 0.289 8.420 8.230 -0.165 0.000 0.511 76 M N -1.643 117.991 119.600 0.057 0.000 2.682 76 M HA 0.404 nan 4.480 nan 0.000 0.272 76 M C -2.835 173.503 176.300 0.063 0.000 1.232 76 M CA -0.697 54.636 55.300 0.055 0.000 0.849 76 M CB 2.691 35.310 32.600 0.032 0.000 1.695 76 M HN 0.695 9.024 8.290 0.065 0.000 0.481 77 Q N -0.191 119.644 119.800 0.058 0.000 2.267 77 Q HA 0.057 nan 4.340 nan 0.000 0.255 77 Q C -0.846 175.174 176.000 0.033 0.000 0.923 77 Q CA -0.316 55.516 55.803 0.048 0.000 0.925 77 Q CB 1.408 30.178 28.738 0.053 0.000 1.195 77 Q HN 0.087 8.391 8.270 0.055 0.000 0.417 78 E N 6.261 126.476 120.200 0.025 0.000 2.390 78 E HA -0.053 nan 4.350 nan 0.000 0.261 78 E C -0.624 175.987 176.600 0.018 0.000 1.076 78 E CA -0.484 55.927 56.400 0.020 0.000 0.905 78 E CB 1.255 30.964 29.700 0.015 0.000 0.984 78 E HN 0.130 8.403 8.360 0.022 0.100 0.427 79 M N 1.885 121.495 119.600 0.016 0.000 2.243 79 M HA 0.028 nan 4.480 nan 0.000 0.341 79 M C -0.825 175.482 176.300 0.012 0.000 1.130 79 M CA -0.037 55.272 55.300 0.015 0.000 1.162 79 M CB 1.154 33.762 32.600 0.012 0.000 1.497 79 M HN -0.283 8.016 8.290 0.015 0.000 0.456 80 D N 2.649 123.056 120.400 0.013 0.000 2.393 80 D HA 0.085 nan 4.640 nan 0.000 0.232 80 D C -0.764 175.541 176.300 0.008 0.000 1.192 80 D CA -0.250 53.757 54.000 0.012 0.000 0.882 80 D CB -0.325 40.485 40.800 0.016 0.000 1.038 80 D HN 0.060 8.439 8.370 0.015 0.000 0.499 81 V N 5.062 124.979 119.914 0.006 0.000 2.483 81 V HA 0.165 nan 4.120 nan 0.000 0.295 81 V C 0.475 176.570 176.094 0.002 0.000 1.035 81 V CA -0.834 61.468 62.300 0.003 0.000 0.896 81 V CB 2.699 34.523 31.823 0.001 0.000 0.986 81 V HN -0.056 8.137 8.190 0.005 0.000 0.447 82 T N 7.360 121.915 114.554 0.002 0.000 2.871 82 T HA -0.078 nan 4.350 nan 0.000 0.296 82 T C 1.031 175.730 174.700 -0.001 0.000 0.998 82 T CA 1.987 64.088 62.100 0.001 0.000 1.162 82 T CB -0.235 68.633 68.868 0.000 0.000 0.947 82 T HN 0.539 8.780 8.240 0.002 0.000 0.536 83 G N 5.550 114.349 108.800 -0.002 0.000 2.162 83 G HA2 -0.302 nan 3.960 nan 0.000 0.260 83 G HA3 -0.302 nan 3.960 nan 0.000 0.260 83 G C 0.075 174.972 174.900 -0.005 0.000 0.976 83 G CA -0.451 44.647 45.100 -0.004 0.000 0.655 83 G HN 0.307 8.597 8.290 -0.001 0.000 0.533 84 G N -0.174 108.624 108.800 -0.004 0.000 2.594 84 G HA2 -0.149 nan 3.960 nan 0.000 0.243 84 G HA3 -0.149 nan 3.960 nan 0.000 0.243 84 G C -0.401 174.496 174.900 -0.005 0.000 1.229 84 G CA -0.489 44.608 45.100 -0.004 0.000 0.843 84 G HN -0.515 7.713 8.290 -0.002 0.060 0.578 85 L N 0.563 121.783 121.223 -0.005 0.000 2.534 85 L HA -0.090 nan 4.340 nan 0.000 0.271 85 L C -0.485 176.383 176.870 -0.003 0.000 1.178 85 L CA 0.500 55.338 54.840 -0.004 0.000 0.907 85 L CB 0.801 42.860 42.059 -0.001 0.000 1.164 85 L HN -0.059 8.168 8.230 -0.005 0.000 0.482 86 K N 4.421 124.818 120.400 -0.005 0.000 2.319 86 K HA -0.100 nan 4.320 nan 0.000 0.265 86 K C -0.449 176.144 176.600 -0.012 0.000 1.000 86 K CA 0.520 56.802 56.287 -0.008 0.000 0.943 86 K CB 0.449 32.944 32.500 -0.007 0.000 0.950 86 K HN 0.121 8.369 8.250 -0.005 0.000 0.485 87 K N -3.811 116.576 120.400 -0.022 0.000 3.077 87 K HA -0.479 nan 4.320 nan 0.000 0.264 87 K C -1.034 175.555 176.600 -0.019 0.000 1.008 87 K CA 0.552 56.822 56.287 -0.029 0.000 0.740 87 K CB -2.365 30.120 32.500 -0.025 0.000 1.273 87 K HN 0.103 8.720 8.250 -0.025 -0.383 0.477 88 C N -2.368 116.924 119.300 -0.014 0.000 2.319 88 C HA 0.720 nan 4.460 nan 0.000 0.335 88 C C -1.213 173.777 174.990 -0.000 0.000 1.274 88 C CA -1.687 57.331 59.018 0.000 0.000 1.806 88 C CB 1.439 29.185 27.740 0.010 0.000 2.329 88 C HN -0.275 7.928 8.230 -0.017 0.016 0.524 89 I N 7.714 128.287 120.570 0.006 0.000 2.433 89 I HA 0.629 nan 4.170 nan 0.000 0.292 89 I C -1.977 174.149 176.117 0.015 0.000 1.001 89 I CA -0.717 60.587 61.300 0.006 0.000 1.119 89 I CB 2.509 40.508 38.000 -0.003 0.000 1.289 89 I HN 0.545 8.761 8.210 0.010 0.000 0.438 90 R N 5.132 125.643 120.500 0.018 0.000 2.750 90 R HA 0.869 nan 4.340 nan 0.000 0.281 90 R C -2.448 173.859 176.300 0.011 0.000 0.972 90 R CA -1.499 54.615 56.100 0.022 0.000 0.912 90 R CB 4.011 34.334 30.300 0.037 0.000 1.187 90 R HN 0.408 8.689 8.270 0.018 0.000 0.464 91 V N 1.821 121.735 119.914 -0.001 0.000 2.823 91 V HA 0.871 nan 4.120 nan 0.000 0.312 91 V C -2.537 173.562 176.094 0.009 0.000 1.072 91 V CA -2.753 59.548 62.300 0.002 0.000 0.937 91 V CB 3.970 35.785 31.823 -0.014 0.000 1.013 91 V HN 0.542 8.726 8.190 -0.009 0.000 0.430 92 M N 8.555 128.168 119.600 0.022 0.000 2.022 92 M HA 0.587 nan 4.480 nan 0.000 0.298 92 M C -2.448 173.878 176.300 0.043 0.000 0.909 92 M CA -1.114 54.203 55.300 0.029 0.000 0.914 92 M CB 2.650 35.265 32.600 0.025 0.000 1.486 92 M HN 0.665 8.969 8.290 0.024 0.000 0.415 93 M N 7.859 127.493 119.600 0.056 0.000 2.157 93 M HA 0.561 nan 4.480 nan 0.000 0.354 93 M C -1.963 174.379 176.300 0.071 0.000 1.170 93 M CA -1.044 54.302 55.300 0.078 0.000 1.060 93 M CB 3.110 35.770 32.600 0.100 0.000 1.615 93 M HN 0.886 9.209 8.290 0.055 0.000 0.460 94 T N 8.918 123.508 114.554 0.060 0.000 2.749 94 T HA 0.641 nan 4.350 nan 0.000 0.287 94 T C -1.537 173.186 174.700 0.039 0.000 0.970 94 T CA -0.270 61.857 62.100 0.046 0.000 0.980 94 T CB -0.090 68.798 68.868 0.033 0.000 0.924 94 T HN 0.511 8.788 8.240 0.062 0.000 0.456 95 V N 1.015 120.950 119.914 0.036 0.000 2.709 95 V HA 0.812 nan 4.120 nan 0.000 0.308 95 V C -1.947 174.156 176.094 0.014 0.000 1.062 95 V CA -2.830 59.484 62.300 0.024 0.000 0.901 95 V CB 2.795 34.641 31.823 0.039 0.000 1.003 95 V HN 1.119 9.332 8.190 0.040 0.000 0.425 96 Q N 4.928 124.729 119.800 0.001 0.000 2.271 96 Q HA 0.135 nan 4.340 nan 0.000 0.273 96 Q C -1.306 174.698 176.000 0.006 0.000 1.051 96 Q CA 0.838 56.641 55.803 0.000 0.000 0.901 96 Q CB 0.761 29.493 28.738 -0.010 0.000 1.174 96 Q HN 0.406 8.670 8.270 -0.010 0.000 0.385 97 T N 8.057 122.618 114.554 0.011 0.000 2.889 97 T HA 0.263 nan 4.350 nan 0.000 0.315 97 T C -1.732 172.975 174.700 0.012 0.000 1.291 97 T CA -0.714 61.394 62.100 0.014 0.000 1.028 97 T CB 1.856 70.736 68.868 0.020 0.000 1.235 97 T HN 0.710 8.860 8.240 0.012 0.096 0.491 98 D N 2.107 122.514 120.400 0.011 0.000 2.360 98 D HA 0.144 nan 4.640 nan 0.000 0.210 98 D C 0.860 177.167 176.300 0.012 0.000 1.047 98 D CA 0.484 54.489 54.000 0.009 0.000 0.854 98 D CB 0.396 41.199 40.800 0.005 0.000 0.936 98 D HN 0.222 8.600 8.370 0.012 0.000 0.514 99 V N 3.607 123.530 119.914 0.015 0.000 2.599 99 V HA -0.019 nan 4.120 nan 0.000 0.300 99 V C -1.979 174.124 176.094 0.014 0.000 1.034 99 V CA -1.276 61.033 62.300 0.015 0.000 1.115 99 V CB -0.327 31.506 31.823 0.016 0.000 0.934 99 V HN -0.713 7.442 8.190 0.017 0.046 0.485 100 P HA -0.008 nan 4.420 nan 0.000 0.267 100 P C 0.177 177.489 177.300 0.021 0.000 1.200 100 P CA 0.068 63.179 63.100 0.017 0.000 0.772 100 P CB 0.756 32.465 31.700 0.016 0.000 0.855 101 Q N 4.074 123.893 119.800 0.032 0.000 2.112 101 Q HA -0.383 nan 4.340 nan 0.000 0.206 101 Q C 1.710 177.747 176.000 0.061 0.000 0.987 101 Q CA 4.095 59.929 55.803 0.052 0.000 0.858 101 Q CB -0.241 28.530 28.738 0.056 0.000 0.905 101 Q HN 0.571 8.859 8.270 0.030 0.000 0.420 102 D N -6.021 114.408 120.400 0.047 0.000 2.371 102 D HA -0.180 nan 4.640 nan 0.000 0.221 102 D C 0.830 177.148 176.300 0.030 0.000 0.986 102 D CA 1.795 55.824 54.000 0.048 0.000 0.899 102 D CB -0.829 39.994 40.800 0.038 0.000 0.902 102 D HN 0.163 8.536 8.370 0.038 0.020 0.530 103 Q N -2.575 117.232 119.800 0.012 0.000 2.247 103 Q HA 0.065 nan 4.340 nan 0.000 0.211 103 Q C -0.068 175.904 176.000 -0.047 0.000 0.861 103 Q CA -0.886 54.913 55.803 -0.007 0.000 0.949 103 Q CB 1.338 30.078 28.738 0.003 0.000 1.115 103 Q HN -0.289 7.796 8.270 0.015 0.194 0.507 104 I N 0.643 121.163 120.570 -0.084 0.000 2.754 104 I HA -0.093 nan 4.170 nan 0.000 0.285 104 I C -0.640 175.256 176.117 -0.368 0.000 1.166 104 I CA 0.439 61.618 61.300 -0.201 0.000 1.417 104 I CB 0.252 38.127 38.000 -0.209 0.000 1.382 104 I HN -0.637 7.436 8.210 -0.042 0.113 0.588 105 R N 6.041 126.331 120.500 -0.349 0.000 2.239 105 R HA 0.161 nan 4.340 nan 0.000 0.332 105 R C -1.559 174.533 176.300 -0.345 0.000 0.988 105 R CA -1.280 54.642 56.100 -0.296 0.000 0.859 105 R CB 0.467 30.670 30.300 -0.161 0.000 1.148 105 R HN 0.292 8.790 8.270 -0.265 -0.387 0.482 106 H N 2.609 121.644 119.070 -0.058 0.000 2.525 106 H HA 0.087 nan 4.556 nan 0.000 0.339 106 H C -0.666 174.478 175.328 -0.307 0.000 1.109 106 H CA 0.135 56.083 56.048 -0.167 0.000 1.352 106 H CB 1.311 31.035 29.762 -0.063 0.000 1.461 106 H HN 0.139 8.308 8.280 -0.185 0.000 0.533 107 V N 4.257 123.910 119.914 -0.436 0.000 2.588 107 V HA 0.292 nan 4.120 nan 0.000 0.304 107 V C -1.831 173.895 176.094 -0.613 0.000 1.042 107 V CA -0.499 61.583 62.300 -0.363 0.000 0.877 107 V CB 2.719 34.425 31.823 -0.193 0.000 0.996 107 V HN 0.300 8.200 8.190 -0.484 0.000 0.425 108 Y N 4.250 124.560 120.300 0.018 0.000 2.346 108 Y HA 0.609 nan 4.550 nan 0.000 0.332 108 Y C -1.091 174.809 175.900 0.001 0.000 0.985 108 Y CA -1.068 57.037 58.100 0.009 0.000 1.112 108 Y CB 1.996 40.464 38.460 0.012 0.000 1.170 108 Y HN 0.058 8.360 8.280 0.037 0.000 0.447 109 L N 2.141 123.433 121.223 0.114 0.000 2.279 109 L HA 0.498 nan 4.340 nan 0.000 0.262 109 L C -0.202 176.700 176.870 0.054 0.000 1.019 109 L CA -0.982 53.894 54.840 0.059 0.000 0.823 109 L CB 3.701 45.769 42.059 0.015 0.000 1.358 109 L HN 0.589 8.889 8.230 0.116 0.000 0.432 110 E N -2.512 117.707 120.200 0.031 0.000 3.303 110 E HA -0.439 nan 4.350 nan 0.000 0.309 110 E C 1.672 178.287 176.600 0.024 0.000 1.470 110 E CA 2.202 58.615 56.400 0.021 0.000 1.869 110 E CB -0.875 28.833 29.700 0.014 0.000 1.914 110 E HN 0.208 8.584 8.360 0.026 0.000 0.498 111 K N 0.278 120.689 120.400 0.018 0.000 2.365 111 K HA -0.160 nan 4.320 nan 0.000 0.199 111 K C 1.881 178.492 176.600 0.019 0.000 1.045 111 K CA 2.040 58.334 56.287 0.013 0.000 0.962 111 K CB 0.051 32.554 32.500 0.006 0.000 0.759 111 K HN 0.116 8.375 8.250 0.015 0.000 0.469 112 A N -1.025 121.819 122.820 0.040 0.000 2.255 112 A HA 0.037 nan 4.320 nan 0.000 0.206 112 A C 1.132 178.751 177.584 0.059 0.000 1.193 112 A CA 1.399 53.472 52.037 0.060 0.000 0.794 112 A CB -0.880 18.190 19.000 0.117 0.000 0.794 112 A HN -0.400 7.729 8.150 0.044 0.047 0.481 113 V N -7.026 112.916 119.914 0.045 0.000 3.383 113 V HA -0.155 nan 4.120 nan 0.000 0.272 113 V C 0.922 176.983 176.094 -0.055 0.000 1.181 113 V CA 2.072 64.385 62.300 0.022 0.000 1.171 113 V CB -0.966 30.876 31.823 0.032 0.000 0.800 113 V HN -0.613 7.528 8.190 0.042 0.075 0.515 114 V N 0.837 120.717 119.914 -0.057 0.000 3.416 114 V HA 0.050 nan 4.120 nan 0.000 0.334 114 V C -0.741 175.273 176.094 -0.133 0.000 1.271 114 V CA 0.923 63.177 62.300 -0.077 0.000 1.274 114 V CB -0.333 31.464 31.823 -0.043 0.000 1.153 114 V HN -0.549 7.552 8.190 -0.029 0.072 0.433 115 L N 0.000 121.071 121.223 -0.253 0.000 2.949 115 L HA 0.000 nan 4.340 nan 0.000 0.249 115 L CA 0.000 54.621 54.840 -0.364 0.000 0.813 115 L CB 0.000 41.873 42.059 -0.310 0.000 0.961 115 L HN 0.000 7.968 8.230 -0.302 0.080 0.502