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_H 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 0.000 176.301 176.300 0.001 0.000 1.140 2 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 2 M CB 0.000 32.601 32.600 0.002 0.000 1.302 3 I N -2.625 117.948 120.570 0.006 0.000 2.509 3 I HA 0.822 nan 4.170 nan 0.000 0.293 3 I C -1.846 174.282 176.117 0.019 0.000 1.020 3 I CA -1.440 59.866 61.300 0.010 0.000 1.088 3 I CB 3.188 41.193 38.000 0.009 0.000 1.267 3 I HN 0.056 8.271 8.210 0.008 0.000 0.430 4 R N 3.436 123.951 120.500 0.025 0.000 2.837 4 R HA 0.378 nan 4.340 nan 0.000 0.271 4 R C -1.084 175.249 176.300 0.054 0.000 0.993 4 R CA -2.203 53.921 56.100 0.039 0.000 0.931 4 R CB 4.645 34.966 30.300 0.036 0.000 1.206 4 R HN 0.945 9.229 8.270 0.022 0.000 0.474 5 G N 0.288 109.135 108.800 0.079 0.000 2.395 5 G HA2 0.658 nan 3.960 nan 0.000 0.283 5 G HA3 0.658 nan 3.960 nan 0.000 0.283 5 G C -1.547 173.448 174.900 0.159 0.000 1.178 5 G CA -0.888 44.270 45.100 0.098 0.000 0.837 5 G HN 0.267 8.607 8.290 0.082 0.000 0.518 6 I N 2.107 122.759 120.570 0.137 0.000 2.439 6 I HA 0.301 nan 4.170 nan 0.000 0.283 6 I C -1.122 175.097 176.117 0.169 0.000 1.023 6 I CA -0.813 60.587 61.300 0.167 0.000 1.100 6 I CB 1.785 39.809 38.000 0.040 0.000 1.238 6 I HN 0.819 8.985 8.210 0.102 0.105 0.445 7 R N 6.616 127.299 120.500 0.304 0.000 2.531 7 R HA 0.607 nan 4.340 nan 0.000 0.273 7 R C -0.765 175.457 176.300 -0.131 0.000 1.070 7 R CA -2.283 53.843 56.100 0.043 0.000 1.112 7 R CB 0.959 31.218 30.300 -0.069 0.000 1.049 7 R HN -0.104 8.580 8.270 0.689 0.000 0.508 8 G N -2.357 106.285 108.800 -0.263 0.000 2.742 8 G HA2 0.704 nan 3.960 nan 0.000 0.296 8 G HA3 0.704 nan 3.960 nan 0.000 0.296 8 G C -3.265 171.439 174.900 -0.326 0.000 1.436 8 G CA 0.168 45.020 45.100 -0.414 0.000 0.928 8 G HN -0.345 7.846 8.290 -0.166 0.000 0.520 9 A N 0.707 123.341 122.820 -0.309 0.000 2.539 9 A HA 1.058 nan 4.320 nan 0.000 0.296 9 A C -2.665 174.932 177.584 0.022 0.000 1.073 9 A CA -1.450 50.575 52.037 -0.019 0.000 0.700 9 A CB 3.493 22.617 19.000 0.207 0.000 1.296 9 A HN 0.215 8.096 8.150 -0.448 0.000 0.405 10 T N -1.003 113.568 114.554 0.029 0.000 2.821 10 T HA 0.576 nan 4.350 nan 0.000 0.306 10 T C -2.354 172.361 174.700 0.024 0.000 1.313 10 T CA -1.181 60.934 62.100 0.026 0.000 1.012 10 T CB 2.995 71.861 68.868 -0.003 0.000 1.298 10 T HN 0.279 8.535 8.240 0.026 0.000 0.502 11 T N -1.695 112.870 114.554 0.020 0.000 2.940 11 T HA 0.863 nan 4.350 nan 0.000 0.288 11 T C -1.025 173.677 174.700 0.003 0.000 1.045 11 T CA -2.670 59.437 62.100 0.013 0.000 1.018 11 T CB 2.533 71.411 68.868 0.017 0.000 1.151 11 T HN -0.158 8.094 8.240 0.019 0.000 0.529 12 V N -6.882 113.032 119.914 -0.001 0.000 3.001 12 V HA 0.514 nan 4.120 nan 0.000 0.314 12 V C -0.750 175.342 176.094 -0.002 0.000 1.099 12 V CA -2.593 59.704 62.300 -0.004 0.000 0.989 12 V CB 2.496 34.314 31.823 -0.009 0.000 1.040 12 V HN 0.107 8.297 8.190 -0.000 0.000 0.434 13 E N 1.010 121.208 120.200 -0.003 0.000 2.127 13 E HA -0.001 nan 4.350 nan 0.000 0.191 13 E C -0.499 176.100 176.600 -0.001 0.000 0.964 13 E CA 0.591 56.990 56.400 -0.001 0.000 0.832 13 E CB 1.192 30.891 29.700 -0.002 0.000 0.790 13 E HN 0.119 8.802 8.360 -0.004 -0.326 0.465 14 R N -1.237 119.262 120.500 -0.003 0.000 2.621 14 R HA 0.187 nan 4.340 nan 0.000 0.292 14 R C -1.501 174.797 176.300 -0.003 0.000 0.969 14 R CA -0.972 55.127 56.100 -0.002 0.000 0.887 14 R CB 2.249 32.547 30.300 -0.004 0.000 1.180 14 R HN -0.808 7.459 8.270 -0.005 0.000 0.450 15 D N 3.765 124.166 120.400 0.001 0.000 2.498 15 D HA -0.053 nan 4.640 nan 0.000 0.229 15 D C -0.952 175.346 176.300 -0.003 0.000 1.188 15 D CA 0.094 54.095 54.000 0.001 0.000 1.028 15 D CB -0.864 39.949 40.800 0.021 0.000 1.087 15 D HN 0.179 8.552 8.370 0.005 0.000 0.510 16 T N -0.494 114.055 114.554 -0.010 0.000 2.903 16 T HA 0.368 nan 4.350 nan 0.000 0.299 16 T C 0.268 174.959 174.700 -0.015 0.000 1.093 16 T CA -2.034 60.060 62.100 -0.011 0.000 1.002 16 T CB 3.628 72.490 68.868 -0.008 0.000 1.127 16 T HN -0.536 7.675 8.240 -0.012 0.022 0.488 17 E N 3.742 123.932 120.200 -0.016 0.000 2.065 17 E HA -0.589 nan 4.350 nan 0.000 0.201 17 E C 1.355 177.948 176.600 -0.011 0.000 1.016 17 E CA 4.444 60.836 56.400 -0.015 0.000 0.818 17 E CB -0.195 29.499 29.700 -0.010 0.000 0.749 17 E HN 0.519 8.870 8.360 -0.015 0.000 0.453 18 E N -1.773 118.421 120.200 -0.010 0.000 2.068 18 E HA -0.368 nan 4.350 nan 0.000 0.207 18 E C 2.221 178.814 176.600 -0.012 0.000 1.032 18 E CA 3.331 59.725 56.400 -0.010 0.000 0.839 18 E CB -0.517 29.178 29.700 -0.009 0.000 0.758 18 E HN 0.188 8.542 8.360 -0.009 0.000 0.457 19 E N -0.568 119.625 120.200 -0.012 0.000 2.031 19 E HA -0.254 nan 4.350 nan 0.000 0.193 19 E C 2.485 179.076 176.600 -0.015 0.000 0.994 19 E CA 2.379 58.771 56.400 -0.013 0.000 0.800 19 E CB -0.464 29.229 29.700 -0.011 0.000 0.752 19 E HN -0.826 7.527 8.360 -0.011 0.000 0.447 20 I N -0.334 120.226 120.570 -0.017 0.000 2.179 20 I HA -0.475 nan 4.170 nan 0.000 0.242 20 I C 2.345 178.451 176.117 -0.017 0.000 1.088 20 I CA 4.262 65.551 61.300 -0.019 0.000 1.357 20 I CB 0.067 38.053 38.000 -0.024 0.000 1.051 20 I HN -0.175 8.025 8.210 -0.017 0.000 0.409 21 L N -1.930 119.284 121.223 -0.015 0.000 2.141 21 L HA -0.440 nan 4.340 nan 0.000 0.209 21 L C 2.038 178.893 176.870 -0.025 0.000 1.094 21 L CA 3.057 57.888 54.840 -0.016 0.000 0.763 21 L CB -0.930 41.123 42.059 -0.011 0.000 0.908 21 L HN 0.115 8.337 8.230 -0.013 0.000 0.437 22 Q N 0.109 119.895 119.800 -0.023 0.000 2.016 22 Q HA -0.338 nan 4.340 nan 0.000 0.200 22 Q C 2.544 178.526 176.000 -0.030 0.000 0.978 22 Q CA 3.715 59.502 55.803 -0.026 0.000 0.833 22 Q CB -0.095 28.631 28.738 -0.020 0.000 0.895 22 Q HN 0.225 8.389 8.270 -0.019 0.094 0.427 23 K N -1.153 119.232 120.400 -0.025 0.000 2.097 23 K HA -0.252 nan 4.320 nan 0.000 0.206 23 K C 2.766 179.346 176.600 -0.034 0.000 1.049 23 K CA 2.482 58.754 56.287 -0.026 0.000 0.933 23 K CB -0.546 31.943 32.500 -0.018 0.000 0.717 23 K HN 0.082 8.320 8.250 -0.021 0.000 0.442 24 T N 3.040 117.573 114.554 -0.036 0.000 2.701 24 T HA -0.232 nan 4.350 nan 0.000 0.263 24 T C 1.582 176.242 174.700 -0.068 0.000 1.040 24 T CA 5.027 67.100 62.100 -0.044 0.000 1.147 24 T CB -0.503 68.346 68.868 -0.032 0.000 0.865 24 T HN 0.215 8.437 8.240 -0.030 0.000 0.426 25 K N 1.213 121.569 120.400 -0.072 0.000 2.103 25 K HA -0.479 nan 4.320 nan 0.000 0.207 25 K C 2.094 178.634 176.600 -0.101 0.000 1.048 25 K CA 3.466 59.694 56.287 -0.099 0.000 0.930 25 K CB -0.207 32.243 32.500 -0.083 0.000 0.716 25 K HN -0.109 8.107 8.250 -0.057 0.000 0.444 26 Q N -1.275 118.481 119.800 -0.073 0.000 2.046 26 Q HA -0.316 nan 4.340 nan 0.000 0.200 26 Q C 2.560 178.517 176.000 -0.072 0.000 0.975 26 Q CA 2.983 58.747 55.803 -0.065 0.000 0.836 26 Q CB -0.003 28.708 28.738 -0.045 0.000 0.896 26 Q HN -0.484 7.747 8.270 -0.060 0.003 0.428 27 L N 0.518 121.698 121.223 -0.071 0.000 2.017 27 L HA -0.293 nan 4.340 nan 0.000 0.208 27 L C 1.516 178.327 176.870 -0.098 0.000 1.073 27 L CA 3.126 57.921 54.840 -0.075 0.000 0.745 27 L CB -0.333 41.684 42.059 -0.070 0.000 0.894 27 L HN -0.411 7.703 8.230 -0.064 0.077 0.432 28 L N -2.368 118.780 121.223 -0.125 0.000 2.046 28 L HA -0.521 nan 4.340 nan 0.000 0.208 28 L C 2.164 178.912 176.870 -0.203 0.000 1.077 28 L CA 3.544 58.275 54.840 -0.182 0.000 0.747 28 L CB -0.723 41.188 42.059 -0.246 0.000 0.896 28 L HN -0.045 8.115 8.230 -0.116 0.000 0.432 29 E N -0.654 119.439 120.200 -0.178 0.000 2.085 29 E HA -0.441 nan 4.350 nan 0.000 0.194 29 E C 2.406 178.948 176.600 -0.097 0.000 0.994 29 E CA 3.469 59.779 56.400 -0.149 0.000 0.801 29 E CB -0.356 29.275 29.700 -0.116 0.000 0.743 29 E HN -0.098 8.165 8.360 -0.162 0.000 0.453 30 K N -0.265 120.088 120.400 -0.079 0.000 2.057 30 K HA -0.209 nan 4.320 nan 0.000 0.206 30 K C 2.353 178.925 176.600 -0.047 0.000 1.050 30 K CA 2.212 58.467 56.287 -0.053 0.000 0.935 30 K CB -0.548 31.924 32.500 -0.046 0.000 0.715 30 K HN -0.387 7.812 8.250 -0.084 0.000 0.439 31 I N -0.106 120.429 120.570 -0.059 0.000 2.163 31 I HA -0.542 nan 4.170 nan 0.000 0.243 31 I C 1.917 178.030 176.117 -0.008 0.000 1.085 31 I CA 4.268 65.543 61.300 -0.041 0.000 1.347 31 I CB -0.021 37.949 38.000 -0.049 0.000 1.044 31 I HN 0.009 8.173 8.210 -0.077 0.000 0.408 32 I N -1.307 119.251 120.570 -0.019 0.000 2.226 32 I HA -0.628 nan 4.170 nan 0.000 0.245 32 I C 2.152 178.291 176.117 0.037 0.000 1.100 32 I CA 4.396 65.720 61.300 0.041 0.000 1.374 32 I CB -0.461 37.535 38.000 -0.005 0.000 1.057 32 I HN -0.018 8.148 8.210 -0.073 0.000 0.413 33 E N 0.295 120.491 120.200 -0.006 0.000 2.017 33 E HA -0.354 nan 4.350 nan 0.000 0.193 33 E C 2.720 179.327 176.600 0.011 0.000 0.997 33 E CA 3.390 59.781 56.400 -0.015 0.000 0.804 33 E CB -0.202 29.482 29.700 -0.027 0.000 0.757 33 E HN -0.079 8.264 8.360 -0.028 0.000 0.448 34 E N -2.271 117.936 120.200 0.012 0.000 2.118 34 E HA -0.272 nan 4.350 nan 0.000 0.195 34 E C 1.432 178.058 176.600 0.044 0.000 0.992 34 E CA 2.282 58.694 56.400 0.020 0.000 0.804 34 E CB 0.140 29.839 29.700 -0.002 0.000 0.741 34 E HN -0.050 8.309 8.360 -0.002 0.000 0.458 35 N N -4.572 114.161 118.700 0.056 0.000 2.205 35 N HA 0.071 nan 4.740 nan 0.000 0.201 35 N C -0.841 174.764 175.510 0.158 0.000 1.128 35 N CA -0.105 52.986 53.050 0.068 0.000 0.867 35 N CB 1.815 40.320 38.487 0.030 0.000 0.996 35 N HN -0.402 8.008 8.380 0.049 0.000 0.503 36 H N -2.306 116.783 119.070 0.031 0.000 2.770 36 H HA -0.327 nan 4.556 nan 0.000 0.309 36 H C -1.169 174.196 175.328 0.062 0.000 1.206 36 H CA 0.587 56.660 56.048 0.041 0.000 1.147 36 H CB -1.484 28.291 29.762 0.022 0.000 1.422 36 H HN -0.230 7.991 8.280 0.147 0.146 0.420 37 T N 1.979 116.657 114.554 0.206 0.000 2.851 37 T HA 0.000 nan 4.350 nan 0.000 0.298 37 T C -0.596 174.235 174.700 0.217 0.000 0.977 37 T CA 1.459 63.683 62.100 0.206 0.000 1.126 37 T CB 0.434 69.468 68.868 0.276 0.000 0.916 37 T HN -0.480 7.871 8.240 0.185 0.000 0.529 38 K N 5.148 125.599 120.400 0.084 0.000 2.182 38 K HA 0.562 nan 4.320 nan 0.000 0.262 38 K C -0.059 176.381 176.600 -0.265 0.000 0.957 38 K CA -3.754 52.526 56.287 -0.012 0.000 0.842 38 K CB -0.181 32.312 32.500 -0.013 0.000 1.099 38 K HN -0.578 7.882 8.250 0.049 -0.180 0.438 39 P HA -0.241 nan 4.420 nan 0.000 0.216 39 P C 0.907 177.862 177.300 -0.575 0.000 1.150 39 P CA 2.590 64.974 63.100 -1.194 0.000 0.843 39 P CB 0.012 30.843 31.700 -1.447 0.000 0.787 40 E N -2.576 117.428 120.200 -0.326 0.000 2.516 40 E HA -0.172 nan 4.350 nan 0.000 0.199 40 E C 0.656 177.169 176.600 -0.145 0.000 1.069 40 E CA 1.744 58.028 56.400 -0.195 0.000 0.876 40 E CB -1.769 27.850 29.700 -0.135 0.000 0.843 40 E HN 0.466 8.632 8.360 -0.297 0.016 0.530 41 D N -0.280 120.030 120.400 -0.150 0.000 2.349 41 D HA 0.095 nan 4.640 nan 0.000 0.215 41 D C -1.097 175.153 176.300 -0.083 0.000 1.016 41 D CA 0.574 54.521 54.000 -0.089 0.000 0.870 41 D CB 0.649 41.417 40.800 -0.053 0.000 0.917 41 D HN -0.135 7.929 8.370 -0.203 0.184 0.524 42 V N 0.886 120.719 119.914 -0.136 0.000 2.406 42 V HA 0.123 nan 4.120 nan 0.000 0.272 42 V C 0.715 176.780 176.094 -0.049 0.000 1.043 42 V CA 0.573 62.828 62.300 -0.076 0.000 0.915 42 V CB 0.475 32.231 31.823 -0.111 0.000 0.988 42 V HN -0.215 7.678 8.190 -0.211 0.170 0.466 43 V N 8.174 128.081 119.914 -0.011 0.000 2.283 43 V HA -0.132 nan 4.120 nan 0.000 0.243 43 V C -0.124 175.977 176.094 0.011 0.000 1.039 43 V CA 2.625 64.923 62.300 -0.003 0.000 1.016 43 V CB 0.419 32.246 31.823 0.006 0.000 0.650 43 V HN 0.907 9.098 8.190 0.002 0.000 0.449 44 Q N -8.114 111.705 119.800 0.032 0.000 2.829 44 Q HA 0.359 nan 4.340 nan 0.000 0.296 44 Q C -2.632 173.408 176.000 0.067 0.000 0.893 44 Q CA -0.718 55.113 55.803 0.046 0.000 0.772 44 Q CB 3.105 31.863 28.738 0.032 0.000 1.489 44 Q HN -0.776 7.517 8.270 0.038 0.000 0.420 45 M N 0.016 119.659 119.600 0.072 0.000 2.386 45 M HA 0.691 nan 4.480 nan 0.000 0.293 45 M C -2.559 173.771 176.300 0.050 0.000 1.120 45 M CA -0.639 54.706 55.300 0.075 0.000 0.909 45 M CB 4.347 37.012 32.600 0.109 0.000 1.661 45 M HN 0.401 8.728 8.290 0.062 0.000 0.452 46 L N 2.759 124.007 121.223 0.041 0.000 2.346 46 L HA 0.834 nan 4.340 nan 0.000 0.274 46 L C -1.895 174.993 176.870 0.031 0.000 1.007 46 L CA -1.126 53.733 54.840 0.032 0.000 0.818 46 L CB 3.111 45.188 42.059 0.028 0.000 1.284 46 L HN 0.572 8.828 8.230 0.043 0.000 0.424 47 L N 1.658 122.901 121.223 0.033 0.000 2.410 47 L HA 0.657 nan 4.340 nan 0.000 0.270 47 L C -1.836 175.056 176.870 0.037 0.000 0.983 47 L CA -0.812 54.047 54.840 0.031 0.000 0.822 47 L CB 3.295 45.375 42.059 0.035 0.000 1.285 47 L HN 0.606 8.857 8.230 0.035 0.000 0.409 48 S N 1.571 117.287 115.700 0.027 0.000 2.607 48 S HA 0.843 nan 4.470 nan 0.000 0.303 48 S C -1.822 172.785 174.600 0.012 0.000 1.086 48 S CA -2.121 56.093 58.200 0.024 0.000 0.995 48 S CB 3.030 66.242 63.200 0.020 0.000 1.084 48 S HN 0.860 9.182 8.310 0.020 0.000 0.507 49 A N -0.703 122.115 122.820 -0.002 0.000 2.414 49 A HA 0.775 nan 4.320 nan 0.000 0.306 49 A C -0.967 176.594 177.584 -0.039 0.000 1.054 49 A CA -1.487 50.533 52.037 -0.028 0.000 0.724 49 A CB 2.837 21.801 19.000 -0.059 0.000 1.267 49 A HN 0.010 8.161 8.150 0.001 0.000 0.418 50 T N -0.587 113.945 114.554 -0.036 0.000 2.855 50 T HA 0.132 nan 4.350 nan 0.000 0.314 50 T C -0.500 174.157 174.700 -0.071 0.000 1.077 50 T CA -1.194 60.885 62.100 -0.035 0.000 1.095 50 T CB -1.274 67.583 68.868 -0.019 0.000 0.987 50 T HN 0.477 8.701 8.240 -0.027 0.000 0.546 51 P HA 0.004 nan 4.420 nan 0.000 0.239 51 P C -0.837 176.423 177.300 -0.068 0.000 1.184 51 P CA 1.553 64.610 63.100 -0.072 0.000 0.760 51 P CB -0.388 31.311 31.700 -0.003 0.000 0.884 52 D N -2.802 117.569 120.400 -0.048 0.000 2.340 52 D HA -0.081 nan 4.640 nan 0.000 0.220 52 D C -0.597 175.680 176.300 -0.038 0.000 1.039 52 D CA -0.114 53.901 54.000 0.025 0.000 0.866 52 D CB -0.855 39.962 40.800 0.027 0.000 0.913 52 D HN 0.173 8.422 8.370 -0.050 0.090 0.523 53 L N -0.471 120.603 121.223 -0.248 0.000 2.298 53 L HA 0.284 nan 4.340 nan 0.000 0.284 53 L C -0.235 176.355 176.870 -0.466 0.000 1.013 53 L CA -0.624 54.091 54.840 -0.208 0.000 0.824 53 L CB 1.463 43.439 42.059 -0.138 0.000 1.221 53 L HN -0.689 7.302 8.230 -0.317 0.049 0.418 54 H N 4.754 123.773 119.070 -0.086 0.000 2.923 54 H HA 0.149 nan 4.556 nan 0.000 0.268 54 H C 0.346 175.582 175.328 -0.154 0.000 1.148 54 H CA 0.163 56.137 56.048 -0.124 0.000 1.146 54 H CB 1.258 30.965 29.762 -0.092 0.000 1.607 54 H HN 0.226 8.989 8.280 0.056 -0.449 0.566 55 A N 1.324 124.111 122.820 -0.055 0.000 1.874 55 A HA -0.068 nan 4.320 nan 0.000 0.214 55 A C -0.796 176.723 177.584 -0.108 0.000 1.189 55 A CA 1.866 53.867 52.037 -0.059 0.000 0.615 55 A CB 0.942 19.920 19.000 -0.036 0.000 0.830 55 A HN -0.358 7.896 8.150 -0.071 -0.147 0.443 56 V N -3.188 116.636 119.914 -0.150 0.000 3.077 56 V HA 0.282 nan 4.120 nan 0.000 0.299 56 V C -1.539 174.452 176.094 -0.172 0.000 1.276 56 V CA -1.239 60.978 62.300 -0.139 0.000 0.993 56 V CB 3.400 35.204 31.823 -0.032 0.000 1.076 56 V HN -0.485 7.614 8.190 -0.152 0.000 0.434 57 F N 5.722 125.667 119.950 -0.007 0.000 2.533 57 F HA 0.225 nan 4.527 nan 0.000 0.378 57 F C -0.807 174.983 175.800 -0.016 0.000 1.070 57 F CA -1.468 56.525 58.000 -0.012 0.000 1.172 57 F CB 0.062 39.058 39.000 -0.006 0.000 1.085 57 F HN 0.211 8.543 8.300 0.054 0.000 0.552 58 P HA -0.365 nan 4.420 nan 0.000 0.217 58 P C 0.208 177.549 177.300 0.069 0.000 1.151 58 P CA 2.452 65.592 63.100 0.067 0.000 0.849 58 P CB -0.197 31.528 31.700 0.042 0.000 0.787 59 A N -3.723 119.155 122.820 0.097 0.000 2.131 59 A HA -0.269 nan 4.320 nan 0.000 0.220 59 A C 2.050 179.659 177.584 0.040 0.000 1.158 59 A CA 2.510 54.580 52.037 0.054 0.000 0.665 59 A CB -0.899 18.122 19.000 0.034 0.000 0.795 59 A HN -0.343 7.874 8.150 0.148 0.022 0.460 60 K N -0.609 119.831 120.400 0.065 0.000 2.209 60 K HA -0.269 nan 4.320 nan 0.000 0.204 60 K C 1.862 178.469 176.600 0.012 0.000 1.048 60 K CA 2.501 58.814 56.287 0.044 0.000 0.940 60 K CB -0.083 32.459 32.500 0.070 0.000 0.729 60 K HN -0.188 8.072 8.250 0.108 0.054 0.451 61 A N -1.825 120.995 122.820 -0.000 0.000 2.119 61 A HA -0.047 nan 4.320 nan 0.000 0.217 61 A C 2.325 179.876 177.584 -0.055 0.000 1.153 61 A CA 2.378 54.397 52.037 -0.030 0.000 0.692 61 A CB -0.401 18.575 19.000 -0.040 0.000 0.799 61 A HN -0.266 7.865 8.150 0.011 0.026 0.458 62 V N -0.572 119.318 119.914 -0.041 0.000 2.515 62 V HA -0.388 nan 4.120 nan 0.000 0.250 62 V C 2.213 178.297 176.094 -0.017 0.000 1.058 62 V CA 3.775 66.045 62.300 -0.049 0.000 1.064 62 V CB -0.830 31.005 31.823 0.020 0.000 0.675 62 V HN -0.177 7.849 8.190 -0.017 0.154 0.461 63 R N -2.779 117.717 120.500 -0.008 0.000 2.328 63 R HA -0.206 nan 4.340 nan 0.000 0.207 63 R C 1.112 177.401 176.300 -0.017 0.000 1.056 63 R CA 2.242 58.337 56.100 -0.008 0.000 1.016 63 R CB -0.535 29.757 30.300 -0.013 0.000 0.872 63 R HN -0.578 7.674 8.270 -0.007 0.014 0.471 64 E N -3.587 116.592 120.200 -0.035 0.000 2.340 64 E HA 0.016 nan 4.350 nan 0.000 0.194 64 E C -0.144 176.424 176.600 -0.053 0.000 0.996 64 E CA -0.557 55.819 56.400 -0.040 0.000 0.869 64 E CB 0.543 30.214 29.700 -0.048 0.000 0.835 64 E HN -0.402 7.729 8.360 -0.046 0.201 0.493 65 L N 1.229 122.398 121.223 -0.090 0.000 2.360 65 L HA -0.007 nan 4.340 nan 0.000 0.276 65 L C -0.653 176.230 176.870 0.023 0.000 1.121 65 L CA 0.048 54.803 54.840 -0.142 0.000 0.845 65 L CB 0.246 42.037 42.059 -0.446 0.000 1.143 65 L HN -0.517 7.541 8.230 -0.088 0.119 0.452 66 S N 3.025 118.765 115.700 0.066 0.000 2.528 66 S HA 0.090 nan 4.470 nan 0.000 0.277 66 S C 0.485 175.245 174.600 0.268 0.000 1.297 66 S CA 1.047 59.323 58.200 0.126 0.000 1.052 66 S CB 0.265 63.511 63.200 0.078 0.000 0.917 66 S HN 0.265 8.589 8.310 0.024 0.000 0.492 67 G N 3.160 112.085 108.800 0.209 0.000 2.136 67 G HA2 -0.223 nan 3.960 nan 0.000 0.242 67 G HA3 -0.223 nan 3.960 nan 0.000 0.242 67 G C -0.166 174.831 174.900 0.161 0.000 0.989 67 G CA 0.085 45.290 45.100 0.175 0.000 0.682 67 G HN 0.331 8.705 8.290 0.141 0.000 0.522 68 W N -1.336 119.963 121.300 -0.001 0.000 2.599 68 W HA 0.366 nan 4.660 nan 0.000 0.396 68 W C -0.237 176.254 176.519 -0.047 0.000 0.944 68 W CA -1.010 56.335 57.345 0.001 0.000 2.042 68 W CB 0.613 30.070 29.460 -0.006 0.000 1.184 68 W HN -0.612 7.731 8.180 0.328 0.033 0.604 69 Q N 0.668 120.473 119.800 0.008 0.000 2.444 69 Q HA -0.108 nan 4.340 nan 0.000 0.206 69 Q C -0.826 174.958 176.000 -0.360 0.000 0.948 69 Q CA 1.485 57.166 55.803 -0.202 0.000 0.946 69 Q CB -1.336 27.181 28.738 -0.367 0.000 1.027 69 Q HN 0.323 8.529 8.270 -0.000 0.064 0.513 70 Y N -2.587 117.729 120.300 0.027 0.000 2.481 70 Y HA 0.110 nan 4.550 nan 0.000 0.247 70 Y C -0.696 175.198 175.900 -0.009 0.000 1.151 70 Y CA -1.043 57.055 58.100 -0.004 0.000 1.238 70 Y CB 0.433 38.874 38.460 -0.032 0.000 1.179 70 Y HN -0.614 7.624 8.280 0.054 0.074 0.524 71 V N 4.195 124.179 119.914 0.118 0.000 2.439 71 V HA 0.113 nan 4.120 nan 0.000 0.271 71 V C -1.628 174.525 176.094 0.099 0.000 1.040 71 V CA -1.995 60.361 62.300 0.092 0.000 1.002 71 V CB -0.594 31.331 31.823 0.170 0.000 1.000 71 V HN -0.567 7.640 8.190 0.120 0.055 0.477 72 P HA 0.169 nan 4.420 nan 0.000 0.276 72 P C -1.824 175.507 177.300 0.052 0.000 1.243 72 P CA -0.046 63.084 63.100 0.051 0.000 0.768 72 P CB 0.291 32.013 31.700 0.036 0.000 0.856 73 V N -5.219 114.717 119.914 0.036 0.000 2.841 73 V HA 0.684 nan 4.120 nan 0.000 0.310 73 V C -1.274 174.819 176.094 -0.003 0.000 1.090 73 V CA -2.321 59.998 62.300 0.032 0.000 0.930 73 V CB 3.132 34.980 31.823 0.042 0.000 1.014 73 V HN -0.031 8.171 8.190 0.021 0.000 0.425 74 T N 3.272 117.824 114.554 -0.003 0.000 2.821 74 T HA 0.432 nan 4.350 nan 0.000 0.306 74 T C -2.238 172.462 174.700 -0.000 0.000 1.313 74 T CA -0.438 61.644 62.100 -0.030 0.000 1.012 74 T CB 2.522 71.371 68.868 -0.032 0.000 1.298 74 T HN 0.215 8.463 8.240 0.013 0.000 0.502 75 C N 3.024 122.325 119.300 0.002 0.000 2.630 75 C HA 0.846 nan 4.460 nan 0.000 0.346 75 C C -1.371 173.657 174.990 0.064 0.000 1.245 75 C CA -1.715 57.340 59.018 0.062 0.000 1.804 75 C CB 3.086 30.924 27.740 0.164 0.000 2.279 75 C HN 0.216 8.424 8.230 -0.037 0.000 0.498 76 M N -1.641 118.001 119.600 0.070 0.000 2.833 76 M HA 0.379 nan 4.480 nan 0.000 0.270 76 M C -2.963 173.363 176.300 0.044 0.000 1.209 76 M CA -0.796 54.538 55.300 0.057 0.000 0.826 76 M CB 2.412 35.033 32.600 0.036 0.000 1.657 76 M HN 0.804 9.136 8.290 0.069 0.000 0.492 77 Q N -0.282 119.538 119.800 0.032 0.000 2.274 77 Q HA 0.085 nan 4.340 nan 0.000 0.256 77 Q C -0.853 175.153 176.000 0.010 0.000 0.927 77 Q CA -0.353 55.457 55.803 0.012 0.000 0.939 77 Q CB 1.351 30.095 28.738 0.011 0.000 1.201 77 Q HN 0.035 8.327 8.270 0.036 0.000 0.426 78 E N 6.901 127.102 120.200 0.003 0.000 2.383 78 E HA -0.065 nan 4.350 nan 0.000 0.264 78 E C -0.760 175.843 176.600 0.005 0.000 1.050 78 E CA -0.384 56.020 56.400 0.006 0.000 0.896 78 E CB 1.275 30.978 29.700 0.005 0.000 0.982 78 E HN 0.319 8.571 8.360 -0.007 0.104 0.424 79 M N 1.108 120.713 119.600 0.008 0.000 2.245 79 M HA -0.021 nan 4.480 nan 0.000 0.330 79 M C -0.925 175.379 176.300 0.007 0.000 1.098 79 M CA -0.397 54.908 55.300 0.008 0.000 1.172 79 M CB 1.126 33.732 32.600 0.009 0.000 1.467 79 M HN -0.336 7.960 8.290 0.010 0.000 0.454 80 D N 1.232 121.636 120.400 0.008 0.000 2.316 80 D HA 0.095 nan 4.640 nan 0.000 0.245 80 D C -0.830 175.474 176.300 0.006 0.000 1.171 80 D CA -0.204 53.800 54.000 0.007 0.000 0.856 80 D CB 0.519 41.326 40.800 0.010 0.000 1.090 80 D HN -0.029 8.347 8.370 0.009 0.000 0.476 81 V N 5.551 125.468 119.914 0.005 0.000 2.540 81 V HA 0.157 nan 4.120 nan 0.000 0.302 81 V C -0.177 175.919 176.094 0.002 0.000 1.035 81 V CA -0.796 61.506 62.300 0.003 0.000 0.873 81 V CB 3.464 35.288 31.823 0.002 0.000 0.992 81 V HN 0.252 8.444 8.190 0.004 0.000 0.428 82 T N 8.246 122.801 114.554 0.002 0.000 2.666 82 T HA -0.198 nan 4.350 nan 0.000 0.265 82 T C 0.678 175.378 174.700 -0.001 0.000 1.009 82 T CA 2.368 64.469 62.100 0.001 0.000 1.238 82 T CB -1.125 67.743 68.868 0.001 0.000 0.969 82 T HN 0.599 8.840 8.240 0.002 0.000 0.515 83 G N 5.115 113.914 108.800 -0.001 0.000 2.141 83 G HA2 -0.249 nan 3.960 nan 0.000 0.231 83 G HA3 -0.249 nan 3.960 nan 0.000 0.231 83 G C -0.041 174.857 174.900 -0.003 0.000 0.984 83 G CA -0.502 44.597 45.100 -0.002 0.000 0.660 83 G HN -0.080 8.210 8.290 0.001 0.000 0.525 84 G N -0.074 108.726 108.800 -0.001 0.000 2.483 84 G HA2 -0.068 nan 3.960 nan 0.000 0.248 84 G HA3 -0.068 nan 3.960 nan 0.000 0.248 84 G C -0.815 174.086 174.900 0.001 0.000 1.248 84 G CA -0.730 44.369 45.100 -0.000 0.000 0.838 84 G HN -0.096 8.097 8.290 0.001 0.098 0.566 85 L N 1.616 122.840 121.223 0.002 0.000 2.559 85 L HA -0.150 nan 4.340 nan 0.000 0.274 85 L C -0.545 176.329 176.870 0.006 0.000 1.205 85 L CA 0.478 55.320 54.840 0.004 0.000 0.907 85 L CB 0.840 42.904 42.059 0.009 0.000 1.153 85 L HN 0.045 8.275 8.230 0.001 0.000 0.490 86 K N 4.253 124.655 120.400 0.005 0.000 2.095 86 K HA 0.186 nan 4.320 nan 0.000 0.252 86 K C -0.360 176.241 176.600 0.002 0.000 0.977 86 K CA -1.674 54.615 56.287 0.003 0.000 0.900 86 K CB 0.726 33.229 32.500 0.005 0.000 1.060 86 K HN -0.055 8.198 8.250 0.005 0.000 0.449 87 K N -2.675 117.724 120.400 -0.003 0.000 4.387 87 K HA -0.455 nan 4.320 nan 0.000 0.290 87 K C -1.491 175.108 176.600 -0.002 0.000 0.936 87 K CA 0.752 57.035 56.287 -0.007 0.000 0.890 87 K CB -1.921 30.577 32.500 -0.002 0.000 1.617 87 K HN 0.161 8.752 8.250 -0.006 -0.345 0.437 88 C N -1.239 118.059 119.300 -0.004 0.000 2.642 88 C HA 0.679 nan 4.460 nan 0.000 0.344 88 C C -1.773 173.219 174.990 0.003 0.000 1.110 88 C CA -0.825 58.198 59.018 0.009 0.000 1.298 88 C CB 2.229 29.981 27.740 0.019 0.000 1.827 88 C HN -0.295 7.927 8.230 -0.013 0.000 0.467 89 I N 7.449 128.023 120.570 0.006 0.000 2.377 89 I HA 0.653 nan 4.170 nan 0.000 0.293 89 I C -1.884 174.238 176.117 0.008 0.000 0.987 89 I CA -0.964 60.337 61.300 0.002 0.000 1.185 89 I CB 2.651 40.647 38.000 -0.007 0.000 1.341 89 I HN 0.830 9.047 8.210 0.011 0.000 0.455 90 R N 5.163 125.669 120.500 0.009 0.000 2.628 90 R HA 0.801 nan 4.340 nan 0.000 0.288 90 R C -2.449 173.850 176.300 -0.001 0.000 0.980 90 R CA -1.216 54.889 56.100 0.009 0.000 0.891 90 R CB 3.758 34.076 30.300 0.031 0.000 1.188 90 R HN 0.439 8.715 8.270 0.009 0.000 0.450 91 V N 3.437 123.340 119.914 -0.018 0.000 2.715 91 V HA 0.834 nan 4.120 nan 0.000 0.310 91 V C -2.498 173.597 176.094 0.002 0.000 1.054 91 V CA -2.687 59.608 62.300 -0.007 0.000 0.928 91 V CB 3.938 35.748 31.823 -0.022 0.000 1.007 91 V HN 0.622 8.787 8.190 -0.041 0.000 0.437 92 M N 8.988 128.601 119.600 0.022 0.000 2.022 92 M HA 0.577 nan 4.480 nan 0.000 0.298 92 M C -2.462 173.867 176.300 0.048 0.000 0.909 92 M CA -1.302 54.019 55.300 0.035 0.000 0.914 92 M CB 2.365 34.984 32.600 0.032 0.000 1.486 92 M HN 0.306 8.611 8.290 0.025 0.000 0.415 93 M N 7.776 127.411 119.600 0.060 0.000 2.113 93 M HA 0.527 nan 4.480 nan 0.000 0.352 93 M C -1.911 174.434 176.300 0.074 0.000 1.170 93 M CA -1.067 54.280 55.300 0.079 0.000 1.053 93 M CB 2.955 35.613 32.600 0.098 0.000 1.601 93 M HN 0.884 9.105 8.290 0.060 0.105 0.459 94 T N 8.885 123.478 114.554 0.065 0.000 2.733 94 T HA 0.574 nan 4.350 nan 0.000 0.294 94 T C -1.434 173.293 174.700 0.044 0.000 0.956 94 T CA -0.270 61.860 62.100 0.050 0.000 0.987 94 T CB -0.526 68.365 68.868 0.038 0.000 0.920 94 T HN 0.463 8.743 8.240 0.067 0.000 0.470 95 V N 0.959 120.896 119.914 0.039 0.000 2.715 95 V HA 0.834 nan 4.120 nan 0.000 0.310 95 V C -1.840 174.261 176.094 0.012 0.000 1.054 95 V CA -3.357 58.959 62.300 0.027 0.000 0.928 95 V CB 2.551 34.397 31.823 0.038 0.000 1.007 95 V HN 1.140 9.355 8.190 0.042 0.000 0.437 96 Q N 4.164 123.962 119.800 -0.002 0.000 2.307 96 Q HA 0.287 nan 4.340 nan 0.000 0.259 96 Q C -1.008 174.988 176.000 -0.007 0.000 0.998 96 Q CA 0.209 56.008 55.803 -0.007 0.000 0.923 96 Q CB 0.768 29.496 28.738 -0.017 0.000 1.196 96 Q HN 0.499 8.656 8.270 -0.010 0.107 0.416 97 T N 6.629 121.179 114.554 -0.006 0.000 2.886 97 T HA 0.311 nan 4.350 nan 0.000 0.330 97 T C -2.225 172.469 174.700 -0.011 0.000 1.488 97 T CA -0.128 61.965 62.100 -0.011 0.000 1.054 97 T CB 2.512 71.376 68.868 -0.008 0.000 1.348 97 T HN 0.265 8.402 8.240 -0.003 0.101 0.489 98 D N 1.755 122.145 120.400 -0.017 0.000 2.462 98 D HA 0.112 nan 4.640 nan 0.000 0.221 98 D C -0.812 175.478 176.300 -0.017 0.000 1.173 98 D CA -0.248 53.743 54.000 -0.015 0.000 0.831 98 D CB 0.377 41.167 40.800 -0.017 0.000 1.001 98 D HN 0.176 8.532 8.370 -0.023 0.000 0.499 99 V N 2.829 122.732 119.914 -0.020 0.000 2.637 99 V HA 0.142 nan 4.120 nan 0.000 0.296 99 V C -1.977 174.111 176.094 -0.011 0.000 1.046 99 V CA -2.036 60.251 62.300 -0.021 0.000 1.066 99 V CB -0.150 31.655 31.823 -0.029 0.000 0.968 99 V HN -0.570 7.540 8.190 -0.020 0.068 0.483 100 P HA -0.005 nan 4.420 nan 0.000 0.267 100 P C 0.192 177.499 177.300 0.012 0.000 1.200 100 P CA 0.042 63.145 63.100 0.004 0.000 0.772 100 P CB 0.771 32.474 31.700 0.005 0.000 0.855 101 Q N 3.421 123.236 119.800 0.025 0.000 2.096 101 Q HA -0.366 nan 4.340 nan 0.000 0.204 101 Q C 1.702 177.739 176.000 0.062 0.000 0.982 101 Q CA 4.123 59.955 55.803 0.048 0.000 0.850 101 Q CB -0.202 28.567 28.738 0.051 0.000 0.901 101 Q HN 0.621 8.905 8.270 0.022 0.000 0.422 102 D N -4.232 116.196 120.400 0.047 0.000 2.371 102 D HA -0.156 nan 4.640 nan 0.000 0.221 102 D C 0.947 177.271 176.300 0.040 0.000 0.986 102 D CA 1.701 55.732 54.000 0.052 0.000 0.899 102 D CB -0.789 40.034 40.800 0.038 0.000 0.902 102 D HN 0.286 8.677 8.370 0.036 0.000 0.530 103 Q N -3.047 116.764 119.800 0.017 0.000 2.217 103 Q HA 0.056 nan 4.340 nan 0.000 0.217 103 Q C -0.595 175.380 176.000 -0.043 0.000 0.844 103 Q CA -0.614 55.187 55.803 -0.004 0.000 0.957 103 Q CB 1.428 30.162 28.738 -0.006 0.000 1.127 103 Q HN -0.223 7.848 8.270 0.016 0.209 0.503 104 I N 0.669 121.191 120.570 -0.080 0.000 2.556 104 I HA -0.184 nan 4.170 nan 0.000 0.284 104 I C -0.342 175.576 176.117 -0.332 0.000 1.114 104 I CA -0.299 60.875 61.300 -0.210 0.000 1.418 104 I CB -0.250 37.597 38.000 -0.254 0.000 1.394 104 I HN -0.862 7.329 8.210 -0.031 0.000 0.552 105 R N 7.847 128.195 120.500 -0.252 0.000 2.220 105 R HA 0.017 nan 4.340 nan 0.000 0.340 105 R C -1.326 174.824 176.300 -0.249 0.000 1.076 105 R CA -0.900 55.094 56.100 -0.176 0.000 0.920 105 R CB 0.110 30.370 30.300 -0.067 0.000 1.062 105 R HN -0.196 8.207 8.270 -0.185 -0.244 0.469 106 H N 2.910 121.990 119.070 0.018 0.000 2.487 106 H HA 0.080 nan 4.556 nan 0.000 0.333 106 H C -0.478 174.792 175.328 -0.097 0.000 1.114 106 H CA 0.232 56.254 56.048 -0.044 0.000 1.310 106 H CB 1.317 31.094 29.762 0.026 0.000 1.462 106 H HN 0.069 8.351 8.280 0.002 0.000 0.516 107 V N 5.012 124.834 119.914 -0.154 0.000 2.384 107 V HA 0.261 nan 4.120 nan 0.000 0.287 107 V C -1.727 174.158 176.094 -0.349 0.000 1.020 107 V CA -0.511 61.700 62.300 -0.149 0.000 0.850 107 V CB 1.490 33.254 31.823 -0.099 0.000 0.987 107 V HN 0.258 8.317 8.190 -0.218 0.000 0.436 108 Y N 5.001 125.322 120.300 0.035 0.000 2.361 108 Y HA 0.595 nan 4.550 nan 0.000 0.337 108 Y C -1.090 174.818 175.900 0.013 0.000 0.965 108 Y CA -1.008 57.105 58.100 0.021 0.000 1.091 108 Y CB 2.363 40.835 38.460 0.019 0.000 1.182 108 Y HN 0.061 8.441 8.280 0.168 0.000 0.450 109 L N 1.998 123.294 121.223 0.121 0.000 2.256 109 L HA 0.481 nan 4.340 nan 0.000 0.261 109 L C -0.216 176.691 176.870 0.062 0.000 1.022 109 L CA -1.082 53.798 54.840 0.066 0.000 0.828 109 L CB 3.851 45.923 42.059 0.022 0.000 1.374 109 L HN 0.346 8.646 8.230 0.117 0.000 0.436 110 E N -1.967 118.256 120.200 0.038 0.000 3.374 110 E HA -0.436 nan 4.350 nan 0.000 0.375 110 E C 1.870 178.490 176.600 0.033 0.000 1.535 110 E CA 2.445 58.861 56.400 0.028 0.000 1.664 110 E CB -1.059 28.653 29.700 0.020 0.000 1.707 110 E HN 0.280 8.659 8.360 0.032 0.000 0.469 111 K N -0.279 120.139 120.400 0.029 0.000 2.366 111 K HA -0.075 nan 4.320 nan 0.000 0.198 111 K C 2.001 178.621 176.600 0.034 0.000 1.044 111 K CA 1.060 57.362 56.287 0.025 0.000 0.973 111 K CB -0.151 32.359 32.500 0.016 0.000 0.767 111 K HN 0.221 8.487 8.250 0.026 0.000 0.475 112 A N -0.374 122.484 122.820 0.063 0.000 2.209 112 A HA -0.009 nan 4.320 nan 0.000 0.212 112 A C 1.609 179.255 177.584 0.103 0.000 1.158 112 A CA 1.961 54.060 52.037 0.104 0.000 0.742 112 A CB -0.875 18.236 19.000 0.185 0.000 0.790 112 A HN -0.162 7.973 8.150 0.064 0.054 0.472 113 V N -6.178 113.782 119.914 0.076 0.000 3.026 113 V HA -0.223 nan 4.120 nan 0.000 0.265 113 V C 0.973 177.049 176.094 -0.030 0.000 1.121 113 V CA 2.682 65.013 62.300 0.052 0.000 1.142 113 V CB -0.833 31.017 31.823 0.045 0.000 0.730 113 V HN -0.534 7.636 8.190 0.066 0.060 0.503 114 V N 0.723 120.613 119.914 -0.040 0.000 3.416 114 V HA 0.079 nan 4.120 nan 0.000 0.334 114 V C -0.675 175.344 176.094 -0.124 0.000 1.271 114 V CA 0.682 62.941 62.300 -0.067 0.000 1.274 114 V CB -0.198 31.604 31.823 -0.035 0.000 1.153 114 V HN -0.561 7.571 8.190 -0.012 0.051 0.433 115 L N 0.000 121.081 121.223 -0.237 0.000 2.949 115 L HA 0.000 nan 4.340 nan 0.000 0.249 115 L CA 0.000 54.618 54.840 -0.369 0.000 0.813 115 L CB 0.000 41.829 42.059 -0.383 0.000 0.961 115 L HN 0.000 7.975 8.230 -0.264 0.097 0.502