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_G 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 0.009 0.000 0.988 2 M CB 0.000 32.607 32.600 0.012 0.000 1.302 3 I N 1.026 121.604 120.570 0.013 0.000 2.433 3 I HA 0.631 nan 4.170 nan 0.000 0.292 3 I C -1.037 175.094 176.117 0.022 0.000 1.001 3 I CA -0.912 60.397 61.300 0.015 0.000 1.119 3 I CB 1.270 39.277 38.000 0.013 0.000 1.289 3 I HN 0.024 8.242 8.210 0.014 0.000 0.438 4 R N 5.299 125.816 120.500 0.028 0.000 2.837 4 R HA 0.472 nan 4.340 nan 0.000 0.271 4 R C -1.652 174.678 176.300 0.051 0.000 0.993 4 R CA -2.066 54.058 56.100 0.040 0.000 0.931 4 R CB 4.346 34.670 30.300 0.040 0.000 1.206 4 R HN 0.752 9.038 8.270 0.026 0.000 0.474 5 G N -0.683 108.159 108.800 0.071 0.000 2.371 5 G HA2 0.731 nan 3.960 nan 0.000 0.326 5 G HA3 0.731 nan 3.960 nan 0.000 0.326 5 G C -1.909 173.077 174.900 0.142 0.000 1.127 5 G CA -1.468 43.683 45.100 0.084 0.000 0.885 5 G HN 0.212 8.546 8.290 0.073 0.000 0.477 6 I N 1.207 121.854 120.570 0.128 0.000 2.433 6 I HA 0.451 nan 4.170 nan 0.000 0.292 6 I C -1.250 174.974 176.117 0.178 0.000 1.001 6 I CA -0.750 60.654 61.300 0.173 0.000 1.119 6 I CB 2.601 40.628 38.000 0.044 0.000 1.289 6 I HN 0.784 8.942 8.210 0.094 0.109 0.438 7 R N 4.111 124.788 120.500 0.294 0.000 2.832 7 R HA 0.889 nan 4.340 nan 0.000 0.271 7 R C -1.173 175.097 176.300 -0.049 0.000 0.996 7 R CA -2.803 53.341 56.100 0.073 0.000 0.977 7 R CB 3.745 34.029 30.300 -0.027 0.000 1.168 7 R HN 0.527 9.182 8.270 0.642 0.000 0.482 8 G N -2.951 105.796 108.800 -0.089 0.000 2.632 8 G HA2 0.672 nan 3.960 nan 0.000 0.292 8 G HA3 0.672 nan 3.960 nan 0.000 0.292 8 G C -3.341 171.554 174.900 -0.009 0.000 1.465 8 G CA 0.369 45.354 45.100 -0.192 0.000 0.824 8 G HN -0.312 7.974 8.290 -0.008 0.000 0.509 9 A N -1.294 121.565 122.820 0.065 0.000 2.572 9 A HA 1.029 nan 4.320 nan 0.000 0.295 9 A C -2.737 174.917 177.584 0.117 0.000 1.072 9 A CA -0.943 51.193 52.037 0.164 0.000 0.691 9 A CB 3.488 22.680 19.000 0.320 0.000 1.291 9 A HN 0.408 8.540 8.150 -0.029 0.000 0.404 10 T N -0.821 113.774 114.554 0.069 0.000 2.762 10 T HA 0.604 nan 4.350 nan 0.000 0.301 10 T C -2.486 172.230 174.700 0.026 0.000 1.299 10 T CA -1.184 60.942 62.100 0.043 0.000 1.005 10 T CB 2.961 71.838 68.868 0.016 0.000 1.377 10 T HN 0.256 8.530 8.240 0.058 0.000 0.504 11 T N -2.101 112.462 114.554 0.015 0.000 2.916 11 T HA 0.903 nan 4.350 nan 0.000 0.292 11 T C -1.290 173.407 174.700 -0.005 0.000 1.064 11 T CA -2.512 59.590 62.100 0.003 0.000 1.011 11 T CB 2.954 71.823 68.868 0.002 0.000 1.152 11 T HN -0.215 8.034 8.240 0.015 0.000 0.510 12 V N -4.990 114.917 119.914 -0.012 0.000 2.919 12 V HA 0.563 nan 4.120 nan 0.000 0.316 12 V C -0.868 175.218 176.094 -0.014 0.000 1.077 12 V CA -2.653 59.639 62.300 -0.014 0.000 0.977 12 V CB 2.005 33.816 31.823 -0.020 0.000 1.039 12 V HN -0.056 8.125 8.190 -0.015 0.000 0.441 13 E N -0.015 120.178 120.200 -0.012 0.000 2.415 13 E HA 0.128 nan 4.350 nan 0.000 0.197 13 E C 0.262 176.856 176.600 -0.011 0.000 1.007 13 E CA 0.459 56.853 56.400 -0.011 0.000 0.890 13 E CB 1.532 31.227 29.700 -0.008 0.000 0.891 13 E HN 0.039 8.830 8.360 -0.011 -0.438 0.496 14 R N -1.572 118.921 120.500 -0.012 0.000 2.686 14 R HA 0.258 nan 4.340 nan 0.000 0.283 14 R C -1.939 174.352 176.300 -0.015 0.000 0.978 14 R CA -1.351 54.743 56.100 -0.011 0.000 0.897 14 R CB 2.623 32.918 30.300 -0.008 0.000 1.192 14 R HN -0.780 7.664 8.270 -0.013 -0.182 0.457 15 D N 2.519 122.911 120.400 -0.014 0.000 2.383 15 D HA -0.072 nan 4.640 nan 0.000 0.245 15 D C -0.995 175.299 176.300 -0.011 0.000 1.263 15 D CA 0.838 54.826 54.000 -0.019 0.000 0.936 15 D CB -0.434 40.359 40.800 -0.011 0.000 1.053 15 D HN 0.052 8.418 8.370 -0.008 0.000 0.507 16 T N 4.867 119.411 114.554 -0.017 0.000 2.923 16 T HA 0.162 nan 4.350 nan 0.000 0.311 16 T C -0.306 174.384 174.700 -0.016 0.000 1.183 16 T CA -1.229 60.864 62.100 -0.013 0.000 1.020 16 T CB 1.964 70.827 68.868 -0.009 0.000 1.165 16 T HN -0.541 7.686 8.240 -0.021 0.000 0.482 17 E N 6.263 126.455 120.200 -0.014 0.000 2.058 17 E HA -0.351 nan 4.350 nan 0.000 0.194 17 E C 1.049 177.644 176.600 -0.008 0.000 0.997 17 E CA 4.626 61.019 56.400 -0.011 0.000 0.801 17 E CB 0.022 29.719 29.700 -0.005 0.000 0.746 17 E HN 0.561 8.914 8.360 -0.011 0.000 0.450 18 E N -1.402 118.793 120.200 -0.008 0.000 2.058 18 E HA -0.365 nan 4.350 nan 0.000 0.194 18 E C 2.150 178.744 176.600 -0.011 0.000 0.997 18 E CA 3.618 60.013 56.400 -0.008 0.000 0.801 18 E CB -0.463 29.233 29.700 -0.008 0.000 0.746 18 E HN -0.041 8.315 8.360 -0.007 0.000 0.450 19 E N -0.774 119.419 120.200 -0.012 0.000 2.122 19 E HA -0.157 nan 4.350 nan 0.000 0.190 19 E C 2.491 179.081 176.600 -0.016 0.000 0.977 19 E CA 2.264 58.656 56.400 -0.014 0.000 0.820 19 E CB -0.141 29.550 29.700 -0.014 0.000 0.770 19 E HN -0.630 7.723 8.360 -0.012 0.000 0.462 20 I N 0.614 121.173 120.570 -0.018 0.000 2.179 20 I HA -0.505 nan 4.170 nan 0.000 0.242 20 I C 2.115 178.223 176.117 -0.015 0.000 1.088 20 I CA 4.387 65.676 61.300 -0.019 0.000 1.357 20 I CB 0.008 37.994 38.000 -0.023 0.000 1.051 20 I HN 0.295 8.494 8.210 -0.018 0.000 0.409 21 L N -2.343 118.873 121.223 -0.012 0.000 2.093 21 L HA -0.429 nan 4.340 nan 0.000 0.208 21 L C 2.039 178.895 176.870 -0.025 0.000 1.085 21 L CA 3.000 57.832 54.840 -0.014 0.000 0.755 21 L CB -0.834 41.220 42.059 -0.009 0.000 0.904 21 L HN -0.105 8.118 8.230 -0.011 0.000 0.435 22 Q N 0.065 119.851 119.800 -0.023 0.000 2.020 22 Q HA -0.394 nan 4.340 nan 0.000 0.202 22 Q C 2.302 178.284 176.000 -0.030 0.000 0.982 22 Q CA 3.616 59.404 55.803 -0.026 0.000 0.838 22 Q CB -0.136 28.590 28.738 -0.021 0.000 0.899 22 Q HN -0.170 8.089 8.270 -0.018 0.000 0.423 23 K N -1.509 118.876 120.400 -0.025 0.000 2.097 23 K HA -0.227 nan 4.320 nan 0.000 0.205 23 K C 2.807 179.388 176.600 -0.031 0.000 1.050 23 K CA 2.401 58.673 56.287 -0.025 0.000 0.938 23 K CB -0.518 31.972 32.500 -0.018 0.000 0.718 23 K HN -0.128 8.109 8.250 -0.022 0.000 0.442 24 T N 3.157 117.692 114.554 -0.032 0.000 2.708 24 T HA -0.281 nan 4.350 nan 0.000 0.266 24 T C 1.651 176.311 174.700 -0.066 0.000 1.037 24 T CA 5.104 67.180 62.100 -0.040 0.000 1.146 24 T CB -0.622 68.229 68.868 -0.028 0.000 0.865 24 T HN 0.041 8.266 8.240 -0.026 0.000 0.435 25 K N 1.454 121.811 120.400 -0.070 0.000 2.032 25 K HA -0.467 nan 4.320 nan 0.000 0.209 25 K C 1.966 178.507 176.600 -0.099 0.000 1.048 25 K CA 3.687 59.914 56.287 -0.099 0.000 0.927 25 K CB -0.160 32.290 32.500 -0.083 0.000 0.712 25 K HN -0.170 8.047 8.250 -0.055 0.000 0.441 26 Q N -1.665 118.092 119.800 -0.071 0.000 2.135 26 Q HA -0.333 nan 4.340 nan 0.000 0.204 26 Q C 2.815 178.773 176.000 -0.070 0.000 0.981 26 Q CA 2.924 58.689 55.803 -0.064 0.000 0.856 26 Q CB -0.063 28.648 28.738 -0.044 0.000 0.902 26 Q HN -0.151 8.083 8.270 -0.058 0.000 0.425 27 L N 0.528 121.711 121.223 -0.067 0.000 2.005 27 L HA -0.264 nan 4.340 nan 0.000 0.207 27 L C 1.328 178.141 176.870 -0.095 0.000 1.072 27 L CA 2.957 57.756 54.840 -0.068 0.000 0.744 27 L CB -0.311 41.718 42.059 -0.051 0.000 0.895 27 L HN -0.280 7.823 8.230 -0.061 0.090 0.433 28 L N -1.907 119.243 121.223 -0.120 0.000 2.012 28 L HA -0.581 nan 4.340 nan 0.000 0.210 28 L C 2.260 179.016 176.870 -0.191 0.000 1.073 28 L CA 3.702 58.437 54.840 -0.175 0.000 0.748 28 L CB -0.757 41.146 42.059 -0.259 0.000 0.891 28 L HN 0.174 8.337 8.230 -0.112 0.000 0.431 29 E N -1.811 118.285 120.200 -0.173 0.000 2.153 29 E HA -0.391 nan 4.350 nan 0.000 0.194 29 E C 2.508 179.046 176.600 -0.103 0.000 0.988 29 E CA 3.219 59.532 56.400 -0.145 0.000 0.811 29 E CB -0.407 29.222 29.700 -0.118 0.000 0.746 29 E HN 0.110 8.375 8.360 -0.159 0.000 0.466 30 K N 0.191 120.535 120.400 -0.094 0.000 2.062 30 K HA -0.168 nan 4.320 nan 0.000 0.205 30 K C 2.086 178.626 176.600 -0.099 0.000 1.051 30 K CA 2.114 58.351 56.287 -0.083 0.000 0.941 30 K CB -0.509 31.947 32.500 -0.073 0.000 0.719 30 K HN -0.656 7.523 8.250 -0.096 0.014 0.440 31 I N 0.059 120.567 120.570 -0.104 0.000 2.179 31 I HA -0.534 nan 4.170 nan 0.000 0.242 31 I C 2.067 178.129 176.117 -0.091 0.000 1.088 31 I CA 4.206 65.446 61.300 -0.100 0.000 1.357 31 I CB 0.023 37.975 38.000 -0.079 0.000 1.051 31 I HN -0.346 7.722 8.210 -0.106 0.079 0.409 32 I N -1.094 119.435 120.570 -0.069 0.000 2.142 32 I HA -0.694 nan 4.170 nan 0.000 0.240 32 I C 1.542 177.615 176.117 -0.073 0.000 1.078 32 I CA 4.606 65.898 61.300 -0.013 0.000 1.343 32 I CB -0.394 37.617 38.000 0.019 0.000 1.046 32 I HN 0.071 8.224 8.210 -0.094 0.000 0.405 33 E N 0.027 120.177 120.200 -0.084 0.000 2.049 33 E HA -0.496 nan 4.350 nan 0.000 0.198 33 E C 1.870 178.307 176.600 -0.271 0.000 1.007 33 E CA 3.534 59.875 56.400 -0.099 0.000 0.809 33 E CB -0.186 29.480 29.700 -0.058 0.000 0.749 33 E HN -0.481 7.835 8.360 -0.074 0.000 0.450 34 E N -4.889 115.164 120.200 -0.244 0.000 2.204 34 E HA -0.244 nan 4.350 nan 0.000 0.194 34 E C 1.389 177.723 176.600 -0.444 0.000 0.989 34 E CA 1.931 58.158 56.400 -0.287 0.000 0.824 34 E CB 0.305 29.902 29.700 -0.172 0.000 0.756 34 E HN -0.270 7.989 8.360 -0.168 0.000 0.477 35 N N -5.180 113.280 118.700 -0.401 0.000 2.184 35 N HA 0.121 nan 4.740 nan 0.000 0.206 35 N C -0.594 174.780 175.510 -0.227 0.000 1.151 35 N CA 0.113 52.987 53.050 -0.292 0.000 0.878 35 N CB 1.536 39.943 38.487 -0.133 0.000 1.014 35 N HN -0.442 7.635 8.380 -0.293 0.128 0.512 36 H N -2.681 116.401 119.070 0.021 0.000 2.677 36 H HA -0.373 nan 4.556 nan 0.000 0.321 36 H C -1.140 174.218 175.328 0.050 0.000 1.171 36 H CA 0.897 56.965 56.048 0.033 0.000 1.139 36 H CB -3.064 26.708 29.762 0.017 0.000 1.515 36 H HN 0.332 8.277 8.280 -0.558 0.000 0.423 37 T N 1.984 116.607 114.554 0.115 0.000 2.780 37 T HA 0.040 nan 4.350 nan 0.000 0.294 37 T C -0.424 174.371 174.700 0.159 0.000 0.949 37 T CA 0.473 62.656 62.100 0.138 0.000 1.074 37 T CB 0.341 69.323 68.868 0.190 0.000 0.910 37 T HN -0.524 7.763 8.240 0.078 0.000 0.501 38 K N 5.999 126.430 120.400 0.051 0.000 2.172 38 K HA 0.451 nan 4.320 nan 0.000 0.276 38 K C 0.444 176.891 176.600 -0.255 0.000 1.013 38 K CA -3.569 52.695 56.287 -0.038 0.000 0.913 38 K CB -0.371 32.102 32.500 -0.046 0.000 1.055 38 K HN 0.235 8.505 8.250 0.034 0.000 0.461 39 P HA -0.294 nan 4.420 nan 0.000 0.217 39 P C 1.128 178.130 177.300 -0.497 0.000 1.158 39 P CA 2.754 65.238 63.100 -1.026 0.000 0.887 39 P CB -0.063 30.938 31.700 -1.165 0.000 0.792 40 E N -3.186 116.844 120.200 -0.282 0.000 2.472 40 E HA -0.187 nan 4.350 nan 0.000 0.200 40 E C 0.621 177.146 176.600 -0.125 0.000 1.046 40 E CA 1.934 58.236 56.400 -0.162 0.000 0.871 40 E CB -1.620 28.016 29.700 -0.106 0.000 0.806 40 E HN 0.551 8.755 8.360 -0.260 0.000 0.533 41 D N -0.792 119.529 120.400 -0.132 0.000 2.369 41 D HA 0.185 nan 4.640 nan 0.000 0.211 41 D C -1.520 174.740 176.300 -0.066 0.000 1.077 41 D CA 0.230 54.185 54.000 -0.076 0.000 0.842 41 D CB 1.017 41.790 40.800 -0.046 0.000 0.947 41 D HN -0.311 7.777 8.370 -0.180 0.175 0.509 42 V N 0.883 120.733 119.914 -0.107 0.000 2.406 42 V HA 0.154 nan 4.120 nan 0.000 0.272 42 V C 0.603 176.673 176.094 -0.038 0.000 1.043 42 V CA 0.610 62.875 62.300 -0.059 0.000 0.915 42 V CB 0.505 32.277 31.823 -0.084 0.000 0.988 42 V HN -0.409 7.516 8.190 -0.172 0.162 0.466 43 V N 8.419 128.329 119.914 -0.007 0.000 2.323 43 V HA -0.112 nan 4.120 nan 0.000 0.244 43 V C -0.134 175.967 176.094 0.012 0.000 1.041 43 V CA 2.539 64.838 62.300 -0.000 0.000 1.025 43 V CB 0.508 32.335 31.823 0.007 0.000 0.656 43 V HN 0.953 9.145 8.190 0.004 0.000 0.451 44 Q N -7.932 111.886 119.800 0.030 0.000 2.900 44 Q HA 0.305 nan 4.340 nan 0.000 0.297 44 Q C -2.737 173.301 176.000 0.063 0.000 0.889 44 Q CA -0.580 55.249 55.803 0.044 0.000 0.777 44 Q CB 3.014 31.771 28.738 0.032 0.000 1.518 44 Q HN -0.726 7.565 8.270 0.036 0.000 0.430 45 M N 0.239 119.881 119.600 0.070 0.000 2.386 45 M HA 0.712 nan 4.480 nan 0.000 0.293 45 M C -2.567 173.766 176.300 0.056 0.000 1.120 45 M CA -0.566 54.779 55.300 0.075 0.000 0.909 45 M CB 4.335 37.000 32.600 0.108 0.000 1.661 45 M HN 0.306 8.635 8.290 0.065 0.000 0.452 46 L N 3.296 124.549 121.223 0.049 0.000 2.307 46 L HA 0.742 nan 4.340 nan 0.000 0.284 46 L C -1.685 175.211 176.870 0.043 0.000 1.023 46 L CA -0.994 53.871 54.840 0.042 0.000 0.810 46 L CB 1.703 43.784 42.059 0.037 0.000 1.231 46 L HN 0.755 9.015 8.230 0.050 0.000 0.423 47 L N 3.570 124.820 121.223 0.046 0.000 2.333 47 L HA 0.633 nan 4.340 nan 0.000 0.280 47 L C -1.788 175.113 176.870 0.051 0.000 1.004 47 L CA -1.063 53.806 54.840 0.047 0.000 0.820 47 L CB 2.237 44.327 42.059 0.051 0.000 1.247 47 L HN 0.646 8.905 8.230 0.048 0.000 0.416 48 S N 2.812 118.537 115.700 0.041 0.000 2.607 48 S HA 0.873 nan 4.470 nan 0.000 0.303 48 S C -1.885 172.727 174.600 0.021 0.000 1.086 48 S CA -2.333 55.889 58.200 0.036 0.000 0.995 48 S CB 2.873 66.091 63.200 0.030 0.000 1.084 48 S HN 0.826 9.051 8.310 0.036 0.106 0.507 49 A N -0.713 122.111 122.820 0.007 0.000 2.435 49 A HA 0.811 nan 4.320 nan 0.000 0.304 49 A C -1.000 176.562 177.584 -0.036 0.000 1.064 49 A CA -1.507 50.516 52.037 -0.024 0.000 0.727 49 A CB 2.854 21.823 19.000 -0.052 0.000 1.284 49 A HN 0.011 8.170 8.150 0.014 0.000 0.415 50 T N -1.012 113.514 114.554 -0.046 0.000 2.802 50 T HA 0.228 nan 4.350 nan 0.000 0.305 50 T C -0.443 174.211 174.700 -0.077 0.000 1.053 50 T CA -1.596 60.476 62.100 -0.046 0.000 1.058 50 T CB -1.436 67.409 68.868 -0.039 0.000 0.988 50 T HN 0.137 8.350 8.240 -0.046 0.000 0.539 51 P HA -0.108 nan 4.420 nan 0.000 0.229 51 P C -1.287 175.949 177.300 -0.106 0.000 1.150 51 P CA 1.656 64.729 63.100 -0.045 0.000 0.765 51 P CB -0.341 31.364 31.700 0.008 0.000 0.783 52 D N -5.403 114.906 120.400 -0.153 0.000 2.340 52 D HA -0.062 nan 4.640 nan 0.000 0.217 52 D C -0.398 175.677 176.300 -0.374 0.000 1.081 52 D CA -0.553 53.343 54.000 -0.173 0.000 0.842 52 D CB -0.415 40.348 40.800 -0.062 0.000 0.934 52 D HN -0.012 8.194 8.370 -0.124 0.090 0.511 53 L N -0.361 120.556 121.223 -0.512 0.000 2.329 53 L HA 0.206 nan 4.340 nan 0.000 0.279 53 L C -0.411 176.056 176.870 -0.672 0.000 1.014 53 L CA -0.717 53.863 54.840 -0.432 0.000 0.814 53 L CB 2.213 44.141 42.059 -0.217 0.000 1.257 53 L HN -0.575 7.387 8.230 -0.447 0.000 0.424 54 H N 2.888 121.905 119.070 -0.088 0.000 3.854 54 H HA 0.098 nan 4.556 nan 0.000 0.264 54 H C 0.438 175.675 175.328 -0.151 0.000 1.170 54 H CA 0.301 56.273 56.048 -0.127 0.000 1.167 54 H CB 1.594 31.298 29.762 -0.096 0.000 1.558 54 H HN 0.242 8.931 8.280 -0.144 -0.495 0.751 55 A N 1.286 124.088 122.820 -0.029 0.000 1.877 55 A HA -0.182 nan 4.320 nan 0.000 0.216 55 A C -0.979 176.552 177.584 -0.088 0.000 1.186 55 A CA 2.347 54.359 52.037 -0.043 0.000 0.620 55 A CB 0.619 19.600 19.000 -0.031 0.000 0.822 55 A HN -0.261 8.109 8.150 -0.050 -0.250 0.443 56 V N -4.690 115.151 119.914 -0.122 0.000 3.188 56 V HA 0.250 nan 4.120 nan 0.000 0.305 56 V C -1.889 174.106 176.094 -0.166 0.000 1.232 56 V CA -1.866 60.365 62.300 -0.115 0.000 1.043 56 V CB 3.039 34.852 31.823 -0.016 0.000 1.068 56 V HN -0.483 7.633 8.190 -0.123 0.000 0.439 57 F N 4.581 124.535 119.950 0.008 0.000 2.467 57 F HA 0.349 nan 4.527 nan 0.000 0.362 57 F C -0.331 175.467 175.800 -0.003 0.000 1.090 57 F CA -1.956 56.047 58.000 0.005 0.000 1.202 57 F CB 0.145 39.150 39.000 0.009 0.000 1.113 57 F HN 0.154 8.550 8.300 0.159 0.000 0.541 58 P HA -0.271 nan 4.420 nan 0.000 0.221 58 P C 0.295 177.644 177.300 0.081 0.000 1.145 58 P CA 1.899 65.046 63.100 0.078 0.000 0.795 58 P CB -0.258 31.471 31.700 0.047 0.000 0.775 59 A N -0.832 122.059 122.820 0.118 0.000 1.986 59 A HA -0.310 nan 4.320 nan 0.000 0.220 59 A C 2.034 179.646 177.584 0.047 0.000 1.171 59 A CA 3.021 55.097 52.037 0.065 0.000 0.640 59 A CB -0.974 18.047 19.000 0.035 0.000 0.811 59 A HN -0.200 8.030 8.150 0.182 0.029 0.451 60 K N -1.181 119.263 120.400 0.073 0.000 2.211 60 K HA -0.301 nan 4.320 nan 0.000 0.204 60 K C 2.051 178.660 176.600 0.015 0.000 1.047 60 K CA 2.596 58.913 56.287 0.049 0.000 0.935 60 K CB -0.141 32.405 32.500 0.077 0.000 0.728 60 K HN -0.377 7.914 8.250 0.125 0.033 0.452 61 A N -1.313 121.510 122.820 0.004 0.000 2.067 61 A HA -0.110 nan 4.320 nan 0.000 0.219 61 A C 2.537 180.082 177.584 -0.066 0.000 1.158 61 A CA 2.583 54.601 52.037 -0.032 0.000 0.661 61 A CB -0.521 18.456 19.000 -0.037 0.000 0.801 61 A HN -0.162 7.851 8.150 0.020 0.149 0.452 62 V N -1.070 118.812 119.914 -0.052 0.000 2.515 62 V HA -0.324 nan 4.120 nan 0.000 0.250 62 V C 2.333 178.407 176.094 -0.033 0.000 1.058 62 V CA 3.548 65.806 62.300 -0.070 0.000 1.064 62 V CB -0.952 30.885 31.823 0.023 0.000 0.675 62 V HN 0.169 8.199 8.190 -0.020 0.148 0.461 63 R N -2.858 117.636 120.500 -0.011 0.000 2.280 63 R HA -0.126 nan 4.340 nan 0.000 0.207 63 R C 1.315 177.603 176.300 -0.019 0.000 1.043 63 R CA 0.792 56.889 56.100 -0.004 0.000 1.006 63 R CB -1.140 29.156 30.300 -0.007 0.000 0.885 63 R HN -0.513 7.724 8.270 -0.010 0.027 0.467 64 E N -2.822 117.351 120.200 -0.044 0.000 2.285 64 E HA -0.137 nan 4.350 nan 0.000 0.194 64 E C 0.290 176.848 176.600 -0.071 0.000 0.997 64 E CA 0.778 57.147 56.400 -0.052 0.000 0.845 64 E CB 0.479 30.141 29.700 -0.063 0.000 0.782 64 E HN -0.669 7.495 8.360 -0.054 0.164 0.491 65 L N 0.479 121.630 121.223 -0.121 0.000 2.278 65 L HA 0.126 nan 4.340 nan 0.000 0.287 65 L C -0.475 176.425 176.870 0.051 0.000 1.072 65 L CA -0.969 53.774 54.840 -0.163 0.000 0.819 65 L CB 0.106 41.804 42.059 -0.602 0.000 1.176 65 L HN -0.485 7.510 8.230 -0.125 0.161 0.435 66 S N 3.328 119.080 115.700 0.087 0.000 2.537 66 S HA -0.108 nan 4.470 nan 0.000 0.286 66 S C 0.694 175.436 174.600 0.237 0.000 1.299 66 S CA 0.902 59.175 58.200 0.122 0.000 1.067 66 S CB 0.058 63.303 63.200 0.074 0.000 0.864 66 S HN 0.565 8.901 8.310 0.043 0.000 0.494 67 G N 3.185 112.076 108.800 0.152 0.000 2.175 67 G HA2 -0.254 nan 3.960 nan 0.000 0.244 67 G HA3 -0.254 nan 3.960 nan 0.000 0.244 67 G C 0.007 174.921 174.900 0.023 0.000 0.982 67 G CA 0.115 45.270 45.100 0.092 0.000 0.641 67 G HN 0.191 8.700 8.290 0.079 -0.171 0.527 68 W N -0.301 120.958 121.300 -0.070 0.000 3.239 68 W HA 0.205 nan 4.660 nan 0.000 0.368 68 W C 0.524 176.971 176.519 -0.121 0.000 1.154 68 W CA -0.456 56.853 57.345 -0.060 0.000 1.860 68 W CB 0.028 29.465 29.460 -0.038 0.000 1.094 68 W HN -0.609 7.736 8.180 0.391 0.070 0.643 69 Q N -0.184 119.558 119.800 -0.098 0.000 2.437 69 Q HA -0.325 nan 4.340 nan 0.000 0.210 69 Q C -0.161 175.615 176.000 -0.373 0.000 0.972 69 Q CA 2.113 57.751 55.803 -0.275 0.000 0.903 69 Q CB -1.617 26.858 28.738 -0.438 0.000 0.967 69 Q HN 0.319 8.458 8.270 -0.108 0.066 0.486 70 Y N -4.513 115.796 120.300 0.015 0.000 2.507 70 Y HA 0.117 nan 4.550 nan 0.000 0.254 70 Y C -0.482 175.408 175.900 -0.018 0.000 1.171 70 Y CA -1.453 56.641 58.100 -0.011 0.000 1.238 70 Y CB 0.194 38.631 38.460 -0.038 0.000 1.148 70 Y HN -0.535 7.589 8.280 -0.181 0.048 0.525 71 V N 3.927 123.900 119.914 0.098 0.000 2.439 71 V HA 0.153 nan 4.120 nan 0.000 0.271 71 V C -1.919 174.231 176.094 0.093 0.000 1.040 71 V CA -2.132 60.215 62.300 0.079 0.000 1.002 71 V CB -0.492 31.412 31.823 0.136 0.000 1.000 71 V HN -0.560 7.683 8.190 0.088 0.000 0.477 72 P HA 0.059 nan 4.420 nan 0.000 0.266 72 P C -1.846 175.487 177.300 0.056 0.000 1.215 72 P CA 0.186 63.317 63.100 0.051 0.000 0.763 72 P CB 0.077 31.798 31.700 0.035 0.000 0.806 73 V N -3.906 116.034 119.914 0.042 0.000 3.007 73 V HA 0.690 nan 4.120 nan 0.000 0.311 73 V C -1.316 174.781 176.094 0.005 0.000 1.120 73 V CA -2.187 60.135 62.300 0.038 0.000 0.980 73 V CB 3.484 35.337 31.823 0.050 0.000 1.033 73 V HN -0.064 8.145 8.190 0.031 0.000 0.429 74 T N 2.393 116.952 114.554 0.007 0.000 2.843 74 T HA 0.446 nan 4.350 nan 0.000 0.302 74 T C -2.198 172.514 174.700 0.019 0.000 1.232 74 T CA -0.326 61.766 62.100 -0.013 0.000 1.009 74 T CB 2.497 71.356 68.868 -0.015 0.000 1.254 74 T HN 0.195 8.449 8.240 0.024 0.000 0.504 75 C N 2.526 121.844 119.300 0.031 0.000 2.505 75 C HA 0.922 nan 4.460 nan 0.000 0.358 75 C C -1.081 173.961 174.990 0.087 0.000 1.226 75 C CA -1.704 57.367 59.018 0.089 0.000 1.900 75 C CB 2.344 30.202 27.740 0.197 0.000 2.306 75 C HN 0.290 8.518 8.230 -0.003 0.000 0.512 76 M N -2.140 117.512 119.600 0.087 0.000 2.682 76 M HA 0.418 nan 4.480 nan 0.000 0.272 76 M C -2.831 173.503 176.300 0.057 0.000 1.232 76 M CA -0.727 54.615 55.300 0.069 0.000 0.849 76 M CB 2.657 35.286 32.600 0.048 0.000 1.695 76 M HN 0.790 9.132 8.290 0.086 0.000 0.481 77 Q N -0.078 119.750 119.800 0.047 0.000 2.257 77 Q HA 0.125 nan 4.340 nan 0.000 0.255 77 Q C -0.849 175.163 176.000 0.020 0.000 0.920 77 Q CA -0.601 55.219 55.803 0.030 0.000 0.927 77 Q CB 1.600 30.357 28.738 0.031 0.000 1.229 77 Q HN 0.064 8.364 8.270 0.049 0.000 0.433 78 E N 6.916 127.122 120.200 0.011 0.000 2.392 78 E HA -0.082 nan 4.350 nan 0.000 0.264 78 E C -0.729 175.875 176.600 0.005 0.000 1.024 78 E CA -0.189 56.216 56.400 0.007 0.000 0.903 78 E CB 1.226 30.927 29.700 0.001 0.000 0.963 78 E HN 0.264 8.524 8.360 0.004 0.103 0.432 79 M N 2.355 121.959 119.600 0.006 0.000 2.248 79 M HA -0.016 nan 4.480 nan 0.000 0.337 79 M C -0.990 175.310 176.300 0.000 0.000 1.121 79 M CA 0.048 55.350 55.300 0.004 0.000 1.155 79 M CB 1.240 33.843 32.600 0.004 0.000 1.514 79 M HN -0.315 7.979 8.290 0.006 0.000 0.452 80 D N 2.724 123.125 120.400 0.001 0.000 2.380 80 D HA 0.157 nan 4.640 nan 0.000 0.230 80 D C -0.614 175.685 176.300 -0.002 0.000 1.154 80 D CA -0.419 53.580 54.000 -0.001 0.000 0.859 80 D CB -0.050 40.752 40.800 0.003 0.000 1.045 80 D HN 0.030 8.403 8.370 0.004 0.000 0.495 81 V N 4.765 124.676 119.914 -0.005 0.000 2.769 81 V HA 0.165 nan 4.120 nan 0.000 0.312 81 V C -0.588 175.502 176.094 -0.008 0.000 1.061 81 V CA -1.228 61.067 62.300 -0.007 0.000 0.931 81 V CB 3.968 35.785 31.823 -0.009 0.000 1.010 81 V HN 0.074 8.260 8.190 -0.007 0.000 0.433 82 T N 3.613 118.162 114.554 -0.008 0.000 2.907 82 T HA 0.100 nan 4.350 nan 0.000 0.298 82 T C 0.272 174.965 174.700 -0.012 0.000 1.017 82 T CA 1.244 63.339 62.100 -0.009 0.000 1.118 82 T CB 0.358 69.221 68.868 -0.007 0.000 0.948 82 T HN 0.218 8.454 8.240 -0.007 0.000 0.531 83 G N 5.230 114.021 108.800 -0.013 0.000 2.317 83 G HA2 -0.243 nan 3.960 nan 0.000 0.227 83 G HA3 -0.243 nan 3.960 nan 0.000 0.227 83 G C -0.195 174.692 174.900 -0.021 0.000 1.042 83 G CA -0.398 44.691 45.100 -0.017 0.000 0.623 83 G HN 0.293 8.576 8.290 -0.012 0.000 0.509 84 G N 1.865 110.654 108.800 -0.019 0.000 2.305 84 G HA2 -0.208 nan 3.960 nan 0.000 0.243 84 G HA3 -0.208 nan 3.960 nan 0.000 0.243 84 G C -0.668 174.219 174.900 -0.021 0.000 1.288 84 G CA -0.302 44.785 45.100 -0.021 0.000 0.901 84 G HN -0.453 7.615 8.290 -0.016 0.212 0.516 85 L N 3.019 124.228 121.223 -0.024 0.000 2.499 85 L HA -0.055 nan 4.340 nan 0.000 0.273 85 L C -1.020 175.839 176.870 -0.019 0.000 1.195 85 L CA 0.405 55.232 54.840 -0.022 0.000 0.882 85 L CB 0.995 43.039 42.059 -0.025 0.000 1.133 85 L HN -0.005 8.208 8.230 -0.028 0.000 0.483 86 K N 3.396 123.785 120.400 -0.018 0.000 2.090 86 K HA 0.013 nan 4.320 nan 0.000 0.250 86 K C -0.072 176.515 176.600 -0.023 0.000 1.004 86 K CA -1.375 54.899 56.287 -0.021 0.000 0.919 86 K CB 0.332 32.821 32.500 -0.018 0.000 1.045 86 K HN 0.004 8.244 8.250 -0.017 0.000 0.471 87 K N -4.121 116.259 120.400 -0.033 0.000 3.012 87 K HA -0.477 nan 4.320 nan 0.000 0.259 87 K C -0.730 175.853 176.600 -0.029 0.000 0.989 87 K CA 0.721 56.986 56.287 -0.038 0.000 0.728 87 K CB -2.037 30.445 32.500 -0.030 0.000 1.260 87 K HN 0.090 8.729 8.250 -0.038 -0.412 0.480 88 C N -2.566 116.719 119.300 -0.025 0.000 2.358 88 C HA 0.702 nan 4.460 nan 0.000 0.342 88 C C -1.206 173.780 174.990 -0.008 0.000 1.234 88 C CA -1.367 57.645 59.018 -0.009 0.000 1.969 88 C CB 1.445 29.183 27.740 -0.004 0.000 2.346 88 C HN -0.629 7.564 8.230 -0.030 0.018 0.525 89 I N 6.224 126.797 120.570 0.005 0.000 2.433 89 I HA 0.606 nan 4.170 nan 0.000 0.292 89 I C -1.892 174.240 176.117 0.026 0.000 1.001 89 I CA -0.805 60.500 61.300 0.008 0.000 1.119 89 I CB 2.411 40.411 38.000 0.001 0.000 1.289 89 I HN 0.675 8.892 8.210 0.012 0.000 0.438 90 R N 4.708 125.226 120.500 0.030 0.000 2.686 90 R HA 0.845 nan 4.340 nan 0.000 0.286 90 R C -2.416 173.906 176.300 0.036 0.000 0.969 90 R CA -1.579 54.549 56.100 0.045 0.000 0.898 90 R CB 3.798 34.129 30.300 0.052 0.000 1.183 90 R HN 0.554 8.839 8.270 0.025 0.000 0.456 91 V N 2.702 122.636 119.914 0.033 0.000 2.769 91 V HA 0.844 nan 4.120 nan 0.000 0.312 91 V C -2.532 173.584 176.094 0.036 0.000 1.061 91 V CA -2.761 59.556 62.300 0.028 0.000 0.931 91 V CB 4.010 35.840 31.823 0.012 0.000 1.010 91 V HN 0.560 8.772 8.190 0.037 0.000 0.433 92 M N 8.474 128.098 119.600 0.041 0.000 2.106 92 M HA 0.585 nan 4.480 nan 0.000 0.288 92 M C -2.621 173.712 176.300 0.055 0.000 0.941 92 M CA -0.928 54.400 55.300 0.047 0.000 0.934 92 M CB 3.206 35.830 32.600 0.040 0.000 1.551 92 M HN 0.603 8.918 8.290 0.042 0.000 0.437 93 M N 7.785 127.424 119.600 0.064 0.000 2.149 93 M HA 0.599 nan 4.480 nan 0.000 0.342 93 M C -1.922 174.420 176.300 0.069 0.000 1.068 93 M CA -1.263 54.084 55.300 0.078 0.000 0.991 93 M CB 3.415 36.070 32.600 0.092 0.000 1.596 93 M HN 0.854 9.184 8.290 0.067 0.000 0.439 94 T N 8.741 123.331 114.554 0.060 0.000 2.733 94 T HA 0.600 nan 4.350 nan 0.000 0.294 94 T C -1.336 173.388 174.700 0.040 0.000 0.956 94 T CA -0.271 61.856 62.100 0.046 0.000 0.987 94 T CB -0.604 68.285 68.868 0.036 0.000 0.920 94 T HN 0.546 8.823 8.240 0.062 0.000 0.470 95 V N 0.813 120.749 119.914 0.036 0.000 2.960 95 V HA 0.907 nan 4.120 nan 0.000 0.315 95 V C -2.152 173.951 176.094 0.015 0.000 1.087 95 V CA -3.369 58.945 62.300 0.024 0.000 0.982 95 V CB 3.077 34.919 31.823 0.032 0.000 1.039 95 V HN 0.882 9.096 8.190 0.039 0.000 0.437 96 Q N 2.640 122.443 119.800 0.004 0.000 2.294 96 Q HA 0.346 nan 4.340 nan 0.000 0.257 96 Q C -1.162 174.842 176.000 0.006 0.000 0.955 96 Q CA -0.118 55.686 55.803 0.002 0.000 0.936 96 Q CB 1.140 29.874 28.738 -0.008 0.000 1.188 96 Q HN 0.449 8.717 8.270 -0.003 0.000 0.420 97 T N 6.938 121.498 114.554 0.010 0.000 2.885 97 T HA 0.285 nan 4.350 nan 0.000 0.322 97 T C -2.128 172.579 174.700 0.011 0.000 1.387 97 T CA -0.859 61.248 62.100 0.012 0.000 1.041 97 T CB 2.000 70.877 68.868 0.015 0.000 1.287 97 T HN 0.186 8.432 8.240 0.010 0.000 0.491 98 D N 1.790 122.197 120.400 0.011 0.000 2.360 98 D HA 0.085 nan 4.640 nan 0.000 0.210 98 D C 0.778 177.085 176.300 0.012 0.000 1.047 98 D CA 0.403 54.409 54.000 0.010 0.000 0.854 98 D CB 0.388 41.193 40.800 0.007 0.000 0.936 98 D HN 0.126 8.504 8.370 0.013 0.000 0.514 99 V N 3.753 123.675 119.914 0.014 0.000 2.599 99 V HA -0.016 nan 4.120 nan 0.000 0.300 99 V C -1.704 174.397 176.094 0.011 0.000 1.034 99 V CA -1.622 60.685 62.300 0.012 0.000 1.115 99 V CB -0.410 31.419 31.823 0.010 0.000 0.934 99 V HN -0.550 7.596 8.190 0.015 0.053 0.485 100 P HA 0.062 nan 4.420 nan 0.000 0.269 100 P C 0.399 177.710 177.300 0.019 0.000 1.215 100 P CA -0.486 62.623 63.100 0.015 0.000 0.780 100 P CB 0.988 32.697 31.700 0.015 0.000 0.898 101 Q N 2.171 121.988 119.800 0.029 0.000 2.173 101 Q HA -0.366 nan 4.340 nan 0.000 0.208 101 Q C 1.528 177.564 176.000 0.060 0.000 0.989 101 Q CA 3.904 59.736 55.803 0.048 0.000 0.872 101 Q CB -0.158 28.609 28.738 0.049 0.000 0.909 101 Q HN 0.580 8.866 8.270 0.027 0.000 0.420 102 D N -4.148 116.279 120.400 0.045 0.000 2.340 102 D HA -0.048 nan 4.640 nan 0.000 0.220 102 D C 0.387 176.704 176.300 0.027 0.000 1.039 102 D CA 1.214 55.243 54.000 0.049 0.000 0.866 102 D CB -1.047 39.777 40.800 0.040 0.000 0.913 102 D HN 0.220 8.581 8.370 0.034 0.030 0.523 103 Q N -2.795 117.009 119.800 0.006 0.000 2.217 103 Q HA 0.089 nan 4.340 nan 0.000 0.217 103 Q C -0.210 175.754 176.000 -0.061 0.000 0.844 103 Q CA -0.390 55.405 55.803 -0.014 0.000 0.957 103 Q CB 1.845 30.582 28.738 -0.003 0.000 1.127 103 Q HN -0.157 7.941 8.270 0.009 0.177 0.503 104 I N 0.870 121.380 120.570 -0.100 0.000 2.618 104 I HA -0.169 nan 4.170 nan 0.000 0.284 104 I C -0.254 175.618 176.117 -0.408 0.000 1.146 104 I CA -0.222 60.943 61.300 -0.225 0.000 1.425 104 I CB -0.202 37.663 38.000 -0.225 0.000 1.383 104 I HN -0.943 7.236 8.210 -0.052 0.000 0.562 105 R N 7.018 127.302 120.500 -0.360 0.000 2.205 105 R HA 0.116 nan 4.340 nan 0.000 0.342 105 R C -1.348 174.720 176.300 -0.387 0.000 1.058 105 R CA -0.869 55.044 56.100 -0.311 0.000 0.904 105 R CB 0.590 30.781 30.300 -0.181 0.000 1.089 105 R HN 0.136 8.537 8.270 -0.274 -0.295 0.471 106 H N 2.888 121.885 119.070 -0.122 0.000 2.487 106 H HA 0.244 nan 4.556 nan 0.000 0.333 106 H C -0.887 174.195 175.328 -0.410 0.000 1.114 106 H CA 0.033 55.932 56.048 -0.247 0.000 1.310 106 H CB 1.425 31.059 29.762 -0.212 0.000 1.462 106 H HN 0.196 8.343 8.280 -0.222 0.000 0.516 107 V N 4.298 123.949 119.914 -0.439 0.000 2.444 107 V HA 0.263 nan 4.120 nan 0.000 0.294 107 V C -1.696 174.096 176.094 -0.503 0.000 1.022 107 V CA -0.469 61.609 62.300 -0.371 0.000 0.850 107 V CB 1.922 33.630 31.823 -0.192 0.000 0.992 107 V HN 0.326 8.267 8.190 -0.414 0.000 0.426 108 Y N 5.434 125.746 120.300 0.020 0.000 2.345 108 Y HA 0.553 nan 4.550 nan 0.000 0.331 108 Y C -0.691 175.210 175.900 0.001 0.000 0.959 108 Y CA -1.375 56.731 58.100 0.010 0.000 1.204 108 Y CB 0.706 39.173 38.460 0.011 0.000 1.135 108 Y HN 0.164 8.419 8.280 -0.042 0.000 0.477 109 L N 2.737 124.027 121.223 0.112 0.000 2.358 109 L HA 0.263 nan 4.340 nan 0.000 0.268 109 L C 0.217 177.119 176.870 0.053 0.000 1.032 109 L CA -1.122 53.754 54.840 0.060 0.000 0.805 109 L CB 1.770 43.841 42.059 0.019 0.000 1.253 109 L HN 0.916 9.106 8.230 0.110 0.105 0.452 110 E N -2.184 118.034 120.200 0.031 0.000 3.289 110 E HA -0.513 nan 4.350 nan 0.000 0.386 110 E C 1.716 178.329 176.600 0.022 0.000 1.526 110 E CA 2.623 59.035 56.400 0.020 0.000 1.519 110 E CB -1.319 28.389 29.700 0.013 0.000 1.657 110 E HN 0.403 8.778 8.360 0.026 0.000 0.479 111 K N 0.538 120.947 120.400 0.015 0.000 2.525 111 K HA -0.066 nan 4.320 nan 0.000 0.192 111 K C 1.799 178.405 176.600 0.010 0.000 1.029 111 K CA 1.261 57.553 56.287 0.008 0.000 1.029 111 K CB 0.047 32.547 32.500 -0.000 0.000 0.814 111 K HN -0.046 8.211 8.250 0.012 0.000 0.503 112 A N -0.341 122.499 122.820 0.033 0.000 2.238 112 A HA 0.105 nan 4.320 nan 0.000 0.208 112 A C 1.111 178.727 177.584 0.052 0.000 1.177 112 A CA 1.337 53.398 52.037 0.041 0.000 0.804 112 A CB -0.630 18.437 19.000 0.112 0.000 0.823 112 A HN 0.101 8.137 8.150 0.042 0.139 0.482 113 V N -6.737 113.211 119.914 0.058 0.000 3.186 113 V HA -0.158 nan 4.120 nan 0.000 0.270 113 V C 0.928 177.019 176.094 -0.005 0.000 1.149 113 V CA 2.226 64.562 62.300 0.059 0.000 1.160 113 V CB -1.093 30.758 31.823 0.047 0.000 0.758 113 V HN -0.631 7.542 8.190 0.050 0.048 0.516 114 V N 1.437 121.326 119.914 -0.042 0.000 3.272 114 V HA 0.111 nan 4.120 nan 0.000 0.361 114 V C -0.529 175.480 176.094 -0.141 0.000 1.288 114 V CA 0.610 62.869 62.300 -0.068 0.000 1.315 114 V CB -0.736 31.058 31.823 -0.047 0.000 1.235 114 V HN -0.490 7.623 8.190 -0.032 0.058 0.465 115 L N 0.000 121.070 121.223 -0.255 0.000 2.949 115 L HA 0.000 nan 4.340 nan 0.000 0.249 115 L CA 0.000 54.556 54.840 -0.473 0.000 0.813 115 L CB 0.000 41.598 42.059 -0.768 0.000 0.961 115 L HN 0.000 8.015 8.230 -0.220 0.083 0.502