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_A 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 55.306 55.300 0.009 0.000 0.988 2 M CB 0.000 32.608 32.600 0.012 0.000 1.302 3 I N -3.069 117.509 120.570 0.013 0.000 2.569 3 I HA 0.861 nan 4.170 nan 0.000 0.296 3 I C -1.571 174.560 176.117 0.023 0.000 1.028 3 I CA -1.496 59.813 61.300 0.015 0.000 1.082 3 I CB 2.406 40.413 38.000 0.012 0.000 1.264 3 I HN 0.114 8.333 8.210 0.014 0.000 0.429 4 R N 1.751 122.269 120.500 0.030 0.000 2.774 4 R HA 0.402 nan 4.340 nan 0.000 0.272 4 R C -1.182 175.151 176.300 0.055 0.000 1.000 4 R CA -1.587 54.539 56.100 0.042 0.000 0.906 4 R CB 4.667 34.991 30.300 0.041 0.000 1.227 4 R HN 0.904 9.191 8.270 0.028 0.000 0.468 5 G N -0.128 108.717 108.800 0.076 0.000 2.338 5 G HA2 0.605 nan 3.960 nan 0.000 0.298 5 G HA3 0.605 nan 3.960 nan 0.000 0.298 5 G C -1.660 173.338 174.900 0.164 0.000 1.140 5 G CA -0.973 44.184 45.100 0.095 0.000 0.860 5 G HN 0.362 8.698 8.290 0.077 0.000 0.470 6 I N 3.640 124.296 120.570 0.144 0.000 2.382 6 I HA 0.321 nan 4.170 nan 0.000 0.285 6 I C -0.788 175.439 176.117 0.184 0.000 1.007 6 I CA -0.962 60.450 61.300 0.188 0.000 1.142 6 I CB 1.076 39.102 38.000 0.044 0.000 1.289 6 I HN 0.673 8.944 8.210 0.102 0.000 0.453 7 R N 6.968 127.653 120.500 0.307 0.000 2.539 7 R HA 0.468 nan 4.340 nan 0.000 0.275 7 R C -0.633 175.623 176.300 -0.074 0.000 1.077 7 R CA -1.693 54.450 56.100 0.072 0.000 1.097 7 R CB 0.667 30.930 30.300 -0.061 0.000 1.018 7 R HN -0.135 8.465 8.270 0.551 0.000 0.483 8 G N -2.439 106.276 108.800 -0.142 0.000 2.698 8 G HA2 0.796 nan 3.960 nan 0.000 0.293 8 G HA3 0.796 nan 3.960 nan 0.000 0.293 8 G C -3.091 171.743 174.900 -0.110 0.000 1.437 8 G CA -0.124 44.830 45.100 -0.244 0.000 0.852 8 G HN -0.411 7.847 8.290 -0.052 0.000 0.499 9 A N -0.750 122.024 122.820 -0.076 0.000 2.577 9 A HA 0.864 nan 4.320 nan 0.000 0.297 9 A C -2.753 174.872 177.584 0.069 0.000 1.060 9 A CA -0.013 52.074 52.037 0.083 0.000 0.697 9 A CB 3.046 22.225 19.000 0.299 0.000 1.281 9 A HN -0.076 7.973 8.150 -0.168 0.000 0.402 10 T N -0.040 114.544 114.554 0.050 0.000 2.830 10 T HA 0.523 nan 4.350 nan 0.000 0.322 10 T C -2.683 172.030 174.700 0.022 0.000 1.501 10 T CA -0.522 61.596 62.100 0.030 0.000 1.036 10 T CB 3.211 72.079 68.868 0.001 0.000 1.379 10 T HN 0.034 8.301 8.240 0.045 0.000 0.493 11 T N -0.491 114.072 114.554 0.015 0.000 2.908 11 T HA 0.869 nan 4.350 nan 0.000 0.290 11 T C -0.954 173.745 174.700 -0.001 0.000 1.034 11 T CA -2.483 59.621 62.100 0.006 0.000 1.010 11 T CB 2.545 71.418 68.868 0.008 0.000 1.068 11 T HN -0.219 8.030 8.240 0.014 0.000 0.481 12 V N -4.065 115.845 119.914 -0.006 0.000 3.096 12 V HA 0.592 nan 4.120 nan 0.000 0.319 12 V C -1.007 175.083 176.094 -0.007 0.000 1.082 12 V CA -2.751 59.544 62.300 -0.009 0.000 1.022 12 V CB 1.581 33.396 31.823 -0.013 0.000 1.103 12 V HN 0.257 8.442 8.190 -0.008 0.000 0.455 13 E N 0.555 120.751 120.200 -0.006 0.000 2.162 13 E HA 0.084 nan 4.350 nan 0.000 0.193 13 E C 0.055 176.652 176.600 -0.004 0.000 0.953 13 E CA 1.105 57.502 56.400 -0.005 0.000 0.849 13 E CB 1.750 31.448 29.700 -0.004 0.000 0.810 13 E HN -0.023 8.609 8.360 -0.007 -0.277 0.470 14 R N -3.322 117.175 120.500 -0.005 0.000 2.854 14 R HA 0.220 nan 4.340 nan 0.000 0.271 14 R C -1.643 174.654 176.300 -0.005 0.000 0.996 14 R CA -1.164 54.934 56.100 -0.003 0.000 0.961 14 R CB 2.279 32.578 30.300 -0.002 0.000 1.182 14 R HN -0.530 7.737 8.270 -0.006 0.000 0.479 15 D N 1.309 121.708 120.400 -0.001 0.000 2.563 15 D HA 0.037 nan 4.640 nan 0.000 0.222 15 D C -1.283 175.017 176.300 -0.000 0.000 1.145 15 D CA -0.769 53.230 54.000 -0.002 0.000 1.001 15 D CB -0.705 40.103 40.800 0.012 0.000 1.049 15 D HN 0.125 8.497 8.370 0.003 0.000 0.515 16 T N -1.126 113.425 114.554 -0.005 0.000 2.930 16 T HA 0.331 nan 4.350 nan 0.000 0.290 16 T C 0.235 174.932 174.700 -0.006 0.000 1.052 16 T CA -1.987 60.111 62.100 -0.004 0.000 1.017 16 T CB 3.477 72.343 68.868 -0.003 0.000 1.137 16 T HN -0.695 7.541 8.240 -0.007 0.000 0.511 17 E N 2.417 122.615 120.200 -0.003 0.000 2.058 17 E HA -0.475 nan 4.350 nan 0.000 0.194 17 E C 1.550 178.150 176.600 -0.000 0.000 0.997 17 E CA 4.142 60.542 56.400 0.000 0.000 0.801 17 E CB -0.076 29.627 29.700 0.005 0.000 0.746 17 E HN 0.565 8.924 8.360 -0.002 0.000 0.450 18 E N -1.494 118.705 120.200 -0.002 0.000 2.051 18 E HA -0.302 nan 4.350 nan 0.000 0.192 18 E C 2.277 178.873 176.600 -0.007 0.000 0.991 18 E CA 3.275 59.673 56.400 -0.004 0.000 0.799 18 E CB -0.364 29.333 29.700 -0.004 0.000 0.748 18 E HN 0.182 8.542 8.360 -0.002 0.000 0.449 19 E N -0.264 119.931 120.200 -0.007 0.000 2.072 19 E HA -0.212 nan 4.350 nan 0.000 0.191 19 E C 2.438 179.031 176.600 -0.011 0.000 0.985 19 E CA 2.528 58.922 56.400 -0.009 0.000 0.801 19 E CB -0.299 29.396 29.700 -0.008 0.000 0.750 19 E HN -0.589 7.767 8.360 -0.006 0.000 0.452 20 I N -0.007 120.556 120.570 -0.010 0.000 2.202 20 I HA -0.461 nan 4.170 nan 0.000 0.242 20 I C 2.029 178.141 176.117 -0.009 0.000 1.091 20 I CA 4.192 65.486 61.300 -0.011 0.000 1.368 20 I CB 0.092 38.084 38.000 -0.013 0.000 1.058 20 I HN -0.068 8.136 8.210 -0.009 0.000 0.410 21 L N -1.830 119.390 121.223 -0.005 0.000 2.093 21 L HA -0.455 nan 4.340 nan 0.000 0.208 21 L C 2.003 178.861 176.870 -0.020 0.000 1.085 21 L CA 3.217 58.052 54.840 -0.008 0.000 0.755 21 L CB -0.830 41.228 42.059 -0.002 0.000 0.904 21 L HN 0.197 8.425 8.230 -0.003 0.000 0.435 22 Q N -0.071 119.718 119.800 -0.019 0.000 2.030 22 Q HA -0.400 nan 4.340 nan 0.000 0.204 22 Q C 2.441 178.423 176.000 -0.029 0.000 0.986 22 Q CA 3.680 59.468 55.803 -0.024 0.000 0.843 22 Q CB -0.121 28.605 28.738 -0.019 0.000 0.904 22 Q HN 0.168 8.429 8.270 -0.014 0.000 0.420 23 K N -2.272 118.113 120.400 -0.025 0.000 2.217 23 K HA -0.171 nan 4.320 nan 0.000 0.202 23 K C 2.755 179.334 176.600 -0.034 0.000 1.051 23 K CA 2.162 58.434 56.287 -0.026 0.000 0.952 23 K CB -0.491 31.998 32.500 -0.018 0.000 0.736 23 K HN -0.338 7.900 8.250 -0.020 0.000 0.453 24 T N 3.401 117.935 114.554 -0.033 0.000 2.812 24 T HA -0.203 nan 4.350 nan 0.000 0.264 24 T C 1.547 176.207 174.700 -0.067 0.000 1.042 24 T CA 5.065 67.140 62.100 -0.041 0.000 1.140 24 T CB -0.531 68.321 68.868 -0.027 0.000 0.870 24 T HN -0.087 8.137 8.240 -0.026 0.000 0.445 25 K N 1.412 121.770 120.400 -0.069 0.000 2.097 25 K HA -0.407 nan 4.320 nan 0.000 0.205 25 K C 1.797 178.336 176.600 -0.101 0.000 1.050 25 K CA 3.442 59.670 56.287 -0.098 0.000 0.938 25 K CB -0.190 32.260 32.500 -0.083 0.000 0.718 25 K HN -0.008 8.210 8.250 -0.053 0.000 0.442 26 Q N -1.037 118.719 119.800 -0.075 0.000 2.096 26 Q HA -0.344 nan 4.340 nan 0.000 0.204 26 Q C 2.645 178.596 176.000 -0.082 0.000 0.982 26 Q CA 3.157 58.918 55.803 -0.070 0.000 0.850 26 Q CB -0.054 28.654 28.738 -0.049 0.000 0.901 26 Q HN -0.282 7.952 8.270 -0.061 0.000 0.422 27 L N -0.129 121.046 121.223 -0.080 0.000 2.056 27 L HA -0.254 nan 4.340 nan 0.000 0.207 27 L C 1.440 178.238 176.870 -0.119 0.000 1.078 27 L CA 2.971 57.758 54.840 -0.089 0.000 0.749 27 L CB -0.269 41.745 42.059 -0.075 0.000 0.901 27 L HN -0.465 7.620 8.230 -0.071 0.102 0.433 28 L N -2.234 118.903 121.223 -0.144 0.000 2.072 28 L HA -0.473 nan 4.340 nan 0.000 0.205 28 L C 2.096 178.830 176.870 -0.227 0.000 1.079 28 L CA 3.461 58.180 54.840 -0.202 0.000 0.752 28 L CB -0.693 41.207 42.059 -0.266 0.000 0.906 28 L HN -0.152 7.998 8.230 -0.132 0.000 0.436 29 E N -0.678 119.400 120.200 -0.203 0.000 2.130 29 E HA -0.470 nan 4.350 nan 0.000 0.196 29 E C 2.403 178.921 176.600 -0.137 0.000 0.998 29 E CA 3.533 59.828 56.400 -0.175 0.000 0.806 29 E CB -0.482 29.139 29.700 -0.132 0.000 0.738 29 E HN 0.011 8.261 8.360 -0.183 0.000 0.459 30 K N -0.449 119.878 120.400 -0.122 0.000 2.031 30 K HA -0.176 nan 4.320 nan 0.000 0.205 30 K C 2.238 178.765 176.600 -0.122 0.000 1.049 30 K CA 2.211 58.434 56.287 -0.106 0.000 0.939 30 K CB -0.530 31.915 32.500 -0.090 0.000 0.717 30 K HN -0.680 7.391 8.250 -0.122 0.106 0.438 31 I N 0.122 120.615 120.570 -0.129 0.000 2.163 31 I HA -0.538 nan 4.170 nan 0.000 0.243 31 I C 2.038 178.083 176.117 -0.119 0.000 1.085 31 I CA 4.214 65.440 61.300 -0.123 0.000 1.347 31 I CB -0.059 37.877 38.000 -0.106 0.000 1.044 31 I HN -0.338 7.792 8.210 -0.133 0.000 0.408 32 I N -0.714 119.786 120.570 -0.116 0.000 2.127 32 I HA -0.698 nan 4.170 nan 0.000 0.241 32 I C 1.625 177.657 176.117 -0.142 0.000 1.075 32 I CA 4.676 65.930 61.300 -0.077 0.000 1.334 32 I CB -0.348 37.595 38.000 -0.095 0.000 1.040 32 I HN 0.047 8.172 8.210 -0.143 0.000 0.405 33 E N -0.263 119.841 120.200 -0.159 0.000 2.023 33 E HA -0.385 nan 4.350 nan 0.000 0.196 33 E C 2.562 178.916 176.600 -0.410 0.000 1.003 33 E CA 3.546 59.820 56.400 -0.210 0.000 0.809 33 E CB -0.282 29.345 29.700 -0.122 0.000 0.755 33 E HN -0.170 8.110 8.360 -0.134 0.000 0.449 34 E N -2.945 117.089 120.200 -0.277 0.000 2.118 34 E HA -0.252 nan 4.350 nan 0.000 0.195 34 E C 1.853 178.257 176.600 -0.327 0.000 0.992 34 E CA 2.539 58.787 56.400 -0.252 0.000 0.804 34 E CB 0.165 29.774 29.700 -0.152 0.000 0.741 34 E HN -0.201 8.042 8.360 -0.195 0.000 0.458 35 N N -4.562 113.957 118.700 -0.302 0.000 2.184 35 N HA 0.086 nan 4.740 nan 0.000 0.206 35 N C -0.088 175.372 175.510 -0.083 0.000 1.151 35 N CA -0.052 52.902 53.050 -0.160 0.000 0.878 35 N CB 1.520 39.955 38.487 -0.086 0.000 1.014 35 N HN -0.253 7.948 8.380 -0.265 0.021 0.512 36 H N -3.032 116.050 119.070 0.020 0.000 2.839 36 H HA -0.376 nan 4.556 nan 0.000 0.298 36 H C -0.985 174.378 175.328 0.058 0.000 1.224 36 H CA 0.963 57.032 56.048 0.035 0.000 1.144 36 H CB -2.760 27.014 29.762 0.020 0.000 1.372 36 H HN 0.323 8.283 8.280 -0.533 0.000 0.408 37 T N 0.343 114.966 114.554 0.116 0.000 2.867 37 T HA -0.134 nan 4.350 nan 0.000 0.297 37 T C -0.811 174.005 174.700 0.193 0.000 0.989 37 T CA 1.333 63.526 62.100 0.155 0.000 1.159 37 T CB 0.252 69.242 68.868 0.203 0.000 0.928 37 T HN -0.741 7.513 8.240 0.049 0.015 0.538 38 K N 5.580 126.036 120.400 0.093 0.000 2.159 38 K HA 0.472 nan 4.320 nan 0.000 0.266 38 K C 0.231 176.725 176.600 -0.177 0.000 0.975 38 K CA -3.234 53.070 56.287 0.029 0.000 0.865 38 K CB 0.441 32.941 32.500 -0.001 0.000 1.087 38 K HN -0.060 8.224 8.250 0.057 0.000 0.446 39 P HA -0.301 nan 4.420 nan 0.000 0.216 39 P C 0.978 177.938 177.300 -0.566 0.000 1.157 39 P CA 2.701 65.151 63.100 -1.083 0.000 0.880 39 P CB -0.051 30.930 31.700 -1.199 0.000 0.791 40 E N -3.203 116.818 120.200 -0.299 0.000 2.515 40 E HA -0.175 nan 4.350 nan 0.000 0.201 40 E C 0.516 177.035 176.600 -0.135 0.000 1.071 40 E CA 1.722 58.014 56.400 -0.179 0.000 0.880 40 E CB -1.785 27.849 29.700 -0.110 0.000 0.828 40 E HN 0.457 8.667 8.360 -0.251 0.000 0.540 41 D N -0.784 119.532 120.400 -0.140 0.000 2.369 41 D HA 0.177 nan 4.640 nan 0.000 0.211 41 D C -1.466 174.787 176.300 -0.077 0.000 1.077 41 D CA 0.922 54.874 54.000 -0.080 0.000 0.842 41 D CB 1.438 42.212 40.800 -0.043 0.000 0.947 41 D HN -0.001 8.072 8.370 -0.190 0.183 0.509 42 V N 1.073 120.907 119.914 -0.134 0.000 2.364 42 V HA 0.164 nan 4.120 nan 0.000 0.272 42 V C 0.766 176.822 176.094 -0.064 0.000 1.036 42 V CA 0.206 62.453 62.300 -0.088 0.000 0.880 42 V CB 0.349 32.081 31.823 -0.152 0.000 0.991 42 V HN -0.349 7.652 8.190 -0.204 0.067 0.460 43 V N 8.534 128.434 119.914 -0.023 0.000 2.261 43 V HA -0.173 nan 4.120 nan 0.000 0.246 43 V C -0.054 176.040 176.094 -0.000 0.000 1.047 43 V CA 2.649 64.942 62.300 -0.012 0.000 1.015 43 V CB 0.315 32.139 31.823 0.001 0.000 0.642 43 V HN 0.871 9.055 8.190 -0.010 0.000 0.446 44 Q N -8.394 111.417 119.800 0.019 0.000 2.900 44 Q HA 0.329 nan 4.340 nan 0.000 0.297 44 Q C -2.730 173.306 176.000 0.060 0.000 0.889 44 Q CA -0.636 55.188 55.803 0.036 0.000 0.777 44 Q CB 3.010 31.764 28.738 0.026 0.000 1.518 44 Q HN -0.720 7.565 8.270 0.025 0.000 0.430 45 M N -0.049 119.591 119.600 0.068 0.000 2.433 45 M HA 0.748 nan 4.480 nan 0.000 0.290 45 M C -2.610 173.722 176.300 0.053 0.000 1.173 45 M CA -0.529 54.816 55.300 0.076 0.000 0.905 45 M CB 4.369 37.038 32.600 0.115 0.000 1.692 45 M HN 0.367 8.693 8.290 0.060 0.000 0.462 46 L N 2.945 124.195 121.223 0.046 0.000 2.346 46 L HA 0.792 nan 4.340 nan 0.000 0.276 46 L C -1.867 175.026 176.870 0.037 0.000 1.006 46 L CA -1.038 53.824 54.840 0.037 0.000 0.817 46 L CB 2.877 44.956 42.059 0.033 0.000 1.272 46 L HN 0.779 9.038 8.230 0.048 0.000 0.421 47 L N 2.034 123.280 121.223 0.039 0.000 2.381 47 L HA 0.595 nan 4.340 nan 0.000 0.274 47 L C -1.830 175.067 176.870 0.045 0.000 0.988 47 L CA -0.592 54.271 54.840 0.039 0.000 0.824 47 L CB 2.823 44.907 42.059 0.041 0.000 1.263 47 L HN 0.217 8.472 8.230 0.041 0.000 0.410 48 S N 2.407 118.129 115.700 0.036 0.000 2.578 48 S HA 0.808 nan 4.470 nan 0.000 0.301 48 S C -1.649 172.962 174.600 0.019 0.000 1.091 48 S CA -2.197 56.022 58.200 0.033 0.000 1.032 48 S CB 2.624 65.839 63.200 0.026 0.000 1.064 48 S HN 0.396 8.724 8.310 0.030 0.000 0.508 49 A N -0.047 122.776 122.820 0.005 0.000 2.401 49 A HA 0.849 nan 4.320 nan 0.000 0.310 49 A C -1.086 176.472 177.584 -0.044 0.000 1.075 49 A CA -1.647 50.376 52.037 -0.025 0.000 0.746 49 A CB 2.915 21.886 19.000 -0.048 0.000 1.277 49 A HN -0.058 8.098 8.150 0.010 0.000 0.425 50 T N -1.702 112.821 114.554 -0.052 0.000 2.860 50 T HA 0.270 nan 4.350 nan 0.000 0.299 50 T C -0.381 174.258 174.700 -0.101 0.000 1.045 50 T CA -1.894 60.173 62.100 -0.056 0.000 1.071 50 T CB -1.221 67.621 68.868 -0.042 0.000 0.985 50 T HN 0.167 8.378 8.240 -0.048 0.000 0.537 51 P HA 0.060 nan 4.420 nan 0.000 0.234 51 P C -0.803 176.383 177.300 -0.190 0.000 1.167 51 P CA 1.575 64.604 63.100 -0.117 0.000 0.763 51 P CB -0.172 31.508 31.700 -0.032 0.000 0.835 52 D N -4.521 115.784 120.400 -0.157 0.000 2.323 52 D HA -0.159 nan 4.640 nan 0.000 0.209 52 D C -0.261 175.889 176.300 -0.250 0.000 0.973 52 D CA 0.300 54.230 54.000 -0.115 0.000 0.874 52 D CB -0.603 40.175 40.800 -0.036 0.000 0.930 52 D HN -0.005 8.221 8.370 -0.115 0.075 0.521 53 L N 0.230 121.241 121.223 -0.354 0.000 2.264 53 L HA 0.101 nan 4.340 nan 0.000 0.289 53 L C -0.274 176.293 176.870 -0.505 0.000 1.044 53 L CA 0.058 54.719 54.840 -0.299 0.000 0.807 53 L CB 0.778 42.736 42.059 -0.169 0.000 1.192 53 L HN -0.382 7.623 8.230 -0.317 0.034 0.425 54 H N 4.258 123.277 119.070 -0.085 0.000 3.583 54 H HA 0.116 nan 4.556 nan 0.000 0.251 54 H C 0.477 175.722 175.328 -0.140 0.000 1.060 54 H CA 0.534 56.509 56.048 -0.121 0.000 1.159 54 H CB 1.295 31.001 29.762 -0.092 0.000 1.496 54 H HN 0.432 9.185 8.280 -0.047 -0.502 0.540 55 A N 1.028 123.852 122.820 0.007 0.000 1.972 55 A HA -0.159 nan 4.320 nan 0.000 0.219 55 A C -0.512 177.038 177.584 -0.056 0.000 1.169 55 A CA 2.112 54.137 52.037 -0.020 0.000 0.635 55 A CB 0.746 19.741 19.000 -0.008 0.000 0.810 55 A HN -0.319 8.270 8.150 0.013 -0.431 0.446 56 V N -4.025 115.835 119.914 -0.089 0.000 3.225 56 V HA 0.183 nan 4.120 nan 0.000 0.293 56 V C -2.075 173.972 176.094 -0.077 0.000 1.405 56 V CA -1.283 60.980 62.300 -0.061 0.000 1.038 56 V CB 2.522 34.356 31.823 0.019 0.000 1.123 56 V HN -0.730 7.399 8.190 -0.101 0.000 0.447 57 F N 3.451 123.403 119.950 0.005 0.000 2.495 57 F HA 0.304 nan 4.527 nan 0.000 0.365 57 F C 0.062 175.858 175.800 -0.007 0.000 1.090 57 F CA -2.137 55.862 58.000 -0.000 0.000 1.235 57 F CB -0.519 38.484 39.000 0.005 0.000 1.119 57 F HN 0.031 8.489 8.300 0.264 0.000 0.562 58 P HA -0.321 nan 4.420 nan 0.000 0.216 58 P C 0.228 177.572 177.300 0.073 0.000 1.150 58 P CA 2.418 65.570 63.100 0.086 0.000 0.843 58 P CB -0.071 31.666 31.700 0.061 0.000 0.787 59 A N -3.456 119.417 122.820 0.089 0.000 2.084 59 A HA -0.266 nan 4.320 nan 0.000 0.221 59 A C 2.003 179.604 177.584 0.028 0.000 1.161 59 A CA 2.665 54.725 52.037 0.040 0.000 0.653 59 A CB -0.832 18.169 19.000 0.001 0.000 0.802 59 A HN -0.338 7.878 8.150 0.134 0.014 0.457 60 K N -1.466 118.966 120.400 0.053 0.000 2.362 60 K HA -0.229 nan 4.320 nan 0.000 0.200 60 K C 1.931 178.538 176.600 0.012 0.000 1.046 60 K CA 2.128 58.436 56.287 0.034 0.000 0.952 60 K CB -0.104 32.436 32.500 0.066 0.000 0.753 60 K HN -0.504 7.766 8.250 0.099 0.039 0.466 61 A N -0.746 122.076 122.820 0.004 0.000 1.969 61 A HA -0.106 nan 4.320 nan 0.000 0.218 61 A C 2.226 179.779 177.584 -0.053 0.000 1.169 61 A CA 2.723 54.744 52.037 -0.026 0.000 0.635 61 A CB -0.564 18.415 19.000 -0.035 0.000 0.810 61 A HN -0.160 7.860 8.150 0.019 0.142 0.445 62 V N -1.297 118.593 119.914 -0.040 0.000 2.469 62 V HA -0.372 nan 4.120 nan 0.000 0.251 62 V C 2.309 178.397 176.094 -0.010 0.000 1.064 62 V CA 3.627 65.900 62.300 -0.045 0.000 1.066 62 V CB -0.787 31.058 31.823 0.036 0.000 0.667 62 V HN -0.455 7.597 8.190 -0.016 0.128 0.461 63 R N -3.231 117.269 120.500 -0.002 0.000 2.323 63 R HA -0.114 nan 4.340 nan 0.000 0.198 63 R C 0.930 177.221 176.300 -0.015 0.000 0.988 63 R CA 1.248 57.348 56.100 0.000 0.000 1.041 63 R CB -0.413 29.880 30.300 -0.012 0.000 0.926 63 R HN -0.619 7.627 8.270 -0.005 0.022 0.476 64 E N -2.572 117.607 120.200 -0.035 0.000 2.299 64 E HA -0.151 nan 4.350 nan 0.000 0.193 64 E C 0.135 176.702 176.600 -0.055 0.000 0.998 64 E CA 0.642 57.017 56.400 -0.042 0.000 0.851 64 E CB 0.694 30.363 29.700 -0.052 0.000 0.795 64 E HN -0.586 7.579 8.360 -0.045 0.169 0.492 65 L N 0.812 121.980 121.223 -0.092 0.000 2.360 65 L HA 0.024 nan 4.340 nan 0.000 0.276 65 L C -0.024 176.863 176.870 0.029 0.000 1.121 65 L CA -0.273 54.487 54.840 -0.133 0.000 0.845 65 L CB 0.197 41.987 42.059 -0.449 0.000 1.143 65 L HN -0.844 7.174 8.230 -0.092 0.157 0.452 66 S N 4.117 119.855 115.700 0.063 0.000 2.549 66 S HA -0.100 nan 4.470 nan 0.000 0.283 66 S C 0.636 175.390 174.600 0.256 0.000 1.320 66 S CA 2.193 60.463 58.200 0.117 0.000 1.058 66 S CB 0.444 63.690 63.200 0.077 0.000 0.882 66 S HN 0.559 8.881 8.310 0.021 0.000 0.498 67 G N 3.109 112.020 108.800 0.184 0.000 2.176 67 G HA2 -0.220 nan 3.960 nan 0.000 0.253 67 G HA3 -0.220 nan 3.960 nan 0.000 0.253 67 G C 0.392 175.336 174.900 0.073 0.000 0.979 67 G CA 0.256 45.438 45.100 0.136 0.000 0.641 67 G HN 0.531 8.883 8.290 0.104 0.000 0.530 68 W N -0.905 120.357 121.300 -0.063 0.000 3.239 68 W HA 0.216 nan 4.660 nan 0.000 0.368 68 W C 0.668 177.108 176.519 -0.132 0.000 1.154 68 W CA -1.296 56.011 57.345 -0.064 0.000 1.860 68 W CB -0.105 29.328 29.460 -0.044 0.000 1.094 68 W HN -0.735 7.649 8.180 0.445 0.062 0.643 69 Q N 0.484 120.206 119.800 -0.131 0.000 2.248 69 Q HA -0.344 nan 4.340 nan 0.000 0.208 69 Q C 0.148 175.826 176.000 -0.537 0.000 0.984 69 Q CA 2.780 58.332 55.803 -0.417 0.000 0.875 69 Q CB -0.384 27.914 28.738 -0.733 0.000 0.910 69 Q HN 0.273 8.406 8.270 -0.103 0.076 0.433 70 Y N -5.482 114.811 120.300 -0.010 0.000 2.531 70 Y HA 0.101 nan 4.550 nan 0.000 0.249 70 Y C -0.867 175.003 175.900 -0.051 0.000 1.168 70 Y CA -1.135 56.944 58.100 -0.035 0.000 1.226 70 Y CB 0.463 38.889 38.460 -0.057 0.000 1.177 70 Y HN -0.375 7.736 8.280 -0.202 0.048 0.527 71 V N 3.912 123.850 119.914 0.041 0.000 2.455 71 V HA 0.215 nan 4.120 nan 0.000 0.273 71 V C -1.663 174.468 176.094 0.061 0.000 1.045 71 V CA -2.439 59.871 62.300 0.017 0.000 0.976 71 V CB -0.187 31.648 31.823 0.020 0.000 0.993 71 V HN -0.450 7.703 8.190 0.027 0.053 0.475 72 P HA 0.146 nan 4.420 nan 0.000 0.276 72 P C -1.772 175.554 177.300 0.044 0.000 1.243 72 P CA -0.013 63.111 63.100 0.040 0.000 0.768 72 P CB 0.032 31.749 31.700 0.028 0.000 0.856 73 V N -4.622 115.312 119.914 0.033 0.000 2.841 73 V HA 0.677 nan 4.120 nan 0.000 0.310 73 V C -1.342 174.748 176.094 -0.006 0.000 1.090 73 V CA -2.260 60.057 62.300 0.028 0.000 0.930 73 V CB 3.094 34.942 31.823 0.041 0.000 1.014 73 V HN 0.009 8.212 8.190 0.022 0.000 0.425 74 T N 3.732 118.284 114.554 -0.004 0.000 2.932 74 T HA 0.401 nan 4.350 nan 0.000 0.318 74 T C -1.803 172.899 174.700 0.004 0.000 1.265 74 T CA -0.115 61.969 62.100 -0.026 0.000 1.036 74 T CB 2.380 71.234 68.868 -0.024 0.000 1.209 74 T HN 0.187 8.436 8.240 0.014 0.000 0.484 75 C N 4.624 123.929 119.300 0.009 0.000 2.349 75 C HA 0.819 nan 4.460 nan 0.000 0.361 75 C C -0.961 174.076 174.990 0.078 0.000 1.189 75 C CA -1.855 57.206 59.018 0.072 0.000 2.155 75 C CB 1.693 29.535 27.740 0.170 0.000 2.336 75 C HN 0.342 8.549 8.230 -0.038 0.000 0.540 76 M N -1.439 118.210 119.600 0.082 0.000 2.813 76 M HA 0.468 nan 4.480 nan 0.000 0.270 76 M C -2.890 173.445 176.300 0.058 0.000 1.267 76 M CA -0.844 54.496 55.300 0.067 0.000 0.822 76 M CB 2.905 35.532 32.600 0.044 0.000 1.671 76 M HN 0.607 8.945 8.290 0.081 0.000 0.468 77 Q N -0.805 119.020 119.800 0.042 0.000 2.256 77 Q HA 0.197 nan 4.340 nan 0.000 0.257 77 Q C -1.057 174.952 176.000 0.014 0.000 0.936 77 Q CA -0.681 55.135 55.803 0.021 0.000 0.903 77 Q CB 2.029 30.778 28.738 0.017 0.000 1.263 77 Q HN 0.010 8.306 8.270 0.043 0.000 0.440 78 E N 6.505 126.708 120.200 0.004 0.000 2.366 78 E HA -0.033 nan 4.350 nan 0.000 0.266 78 E C -0.598 176.002 176.600 0.000 0.000 1.051 78 E CA -0.492 55.910 56.400 0.003 0.000 0.884 78 E CB 1.527 31.226 29.700 -0.001 0.000 1.006 78 E HN 0.141 8.498 8.360 -0.005 0.000 0.417 79 M N 1.133 120.734 119.600 0.003 0.000 2.238 79 M HA -0.001 nan 4.480 nan 0.000 0.347 79 M C -0.481 175.818 176.300 -0.002 0.000 1.173 79 M CA 0.470 55.771 55.300 0.002 0.000 1.147 79 M CB 0.895 33.497 32.600 0.003 0.000 1.547 79 M HN -0.223 8.070 8.290 0.004 0.000 0.455 80 D N 2.529 122.928 120.400 -0.001 0.000 2.352 80 D HA 0.014 nan 4.640 nan 0.000 0.245 80 D C -0.475 175.823 176.300 -0.002 0.000 1.224 80 D CA -0.164 53.834 54.000 -0.003 0.000 0.879 80 D CB 0.504 41.304 40.800 -0.000 0.000 1.057 80 D HN 0.039 8.410 8.370 0.001 0.000 0.491 81 V N 5.495 125.406 119.914 -0.004 0.000 2.547 81 V HA 0.158 nan 4.120 nan 0.000 0.299 81 V C 0.322 176.413 176.094 -0.005 0.000 1.040 81 V CA -0.828 61.469 62.300 -0.005 0.000 0.913 81 V CB 2.646 34.465 31.823 -0.007 0.000 0.992 81 V HN 0.126 8.313 8.190 -0.006 0.000 0.449 82 T N 7.057 121.608 114.554 -0.005 0.000 2.793 82 T HA -0.058 nan 4.350 nan 0.000 0.289 82 T C 0.811 175.507 174.700 -0.007 0.000 0.956 82 T CA 1.942 64.039 62.100 -0.005 0.000 1.177 82 T CB -0.494 68.372 68.868 -0.004 0.000 0.897 82 T HN 0.515 8.753 8.240 -0.004 0.000 0.533 83 G N 5.802 114.598 108.800 -0.007 0.000 2.137 83 G HA2 -0.286 nan 3.960 nan 0.000 0.237 83 G HA3 -0.286 nan 3.960 nan 0.000 0.237 83 G C -0.246 174.647 174.900 -0.011 0.000 1.002 83 G CA -0.371 44.724 45.100 -0.009 0.000 0.702 83 G HN 0.252 8.538 8.290 -0.006 0.000 0.515 84 G N -1.019 107.775 108.800 -0.010 0.000 2.580 84 G HA2 0.008 nan 3.960 nan 0.000 0.278 84 G HA3 0.008 nan 3.960 nan 0.000 0.278 84 G C -1.228 173.665 174.900 -0.011 0.000 1.212 84 G CA -0.915 44.178 45.100 -0.011 0.000 0.939 84 G HN -0.524 7.731 8.290 -0.008 0.030 0.513 85 L N 0.012 121.228 121.223 -0.011 0.000 2.361 85 L HA 0.048 nan 4.340 nan 0.000 0.278 85 L C -0.541 176.324 176.870 -0.008 0.000 1.113 85 L CA -0.195 54.640 54.840 -0.008 0.000 0.849 85 L CB 0.798 42.853 42.059 -0.006 0.000 1.155 85 L HN -0.082 8.141 8.230 -0.011 0.000 0.452 86 K N 4.579 124.974 120.400 -0.009 0.000 2.138 86 K HA 0.014 nan 4.320 nan 0.000 0.251 86 K C -0.062 176.531 176.600 -0.013 0.000 1.015 86 K CA -0.985 55.295 56.287 -0.011 0.000 0.917 86 K CB 0.313 32.808 32.500 -0.009 0.000 1.021 86 K HN 0.113 8.359 8.250 -0.007 0.000 0.485 87 K N -3.885 116.503 120.400 -0.020 0.000 3.071 87 K HA -0.485 nan 4.320 nan 0.000 0.262 87 K C -0.724 175.866 176.600 -0.017 0.000 0.977 87 K CA 0.698 56.971 56.287 -0.024 0.000 0.721 87 K CB -2.568 29.921 32.500 -0.018 0.000 1.293 87 K HN 0.141 8.788 8.250 -0.026 -0.412 0.475 88 C N -2.553 116.739 119.300 -0.014 0.000 2.358 88 C HA 0.736 nan 4.460 nan 0.000 0.342 88 C C -1.268 173.721 174.990 -0.003 0.000 1.234 88 C CA -1.836 57.181 59.018 -0.001 0.000 1.969 88 C CB 1.861 29.606 27.740 0.008 0.000 2.346 88 C HN -0.446 7.757 8.230 -0.018 0.016 0.525 89 I N 6.135 126.708 120.570 0.005 0.000 2.389 89 I HA 0.545 nan 4.170 nan 0.000 0.288 89 I C -1.760 174.367 176.117 0.017 0.000 0.999 89 I CA -0.755 60.548 61.300 0.005 0.000 1.129 89 I CB 1.757 39.756 38.000 -0.001 0.000 1.288 89 I HN 0.868 9.086 8.210 0.012 0.000 0.444 90 R N 5.513 126.026 120.500 0.022 0.000 2.787 90 R HA 0.865 nan 4.340 nan 0.000 0.271 90 R C -1.655 174.657 176.300 0.019 0.000 0.993 90 R CA -1.877 54.241 56.100 0.030 0.000 0.993 90 R CB 3.249 33.575 30.300 0.044 0.000 1.155 90 R HN 0.381 8.662 8.270 0.019 0.000 0.486 91 V N -3.727 116.194 119.914 0.012 0.000 3.007 91 V HA 0.895 nan 4.120 nan 0.000 0.311 91 V C -2.451 173.657 176.094 0.022 0.000 1.120 91 V CA -2.677 59.630 62.300 0.012 0.000 0.980 91 V CB 3.736 35.556 31.823 -0.004 0.000 1.033 91 V HN 0.503 8.617 8.190 0.010 0.082 0.429 92 M N 3.788 123.408 119.600 0.033 0.000 2.106 92 M HA 0.620 nan 4.480 nan 0.000 0.288 92 M C -2.573 173.759 176.300 0.054 0.000 0.941 92 M CA -1.166 54.160 55.300 0.043 0.000 0.934 92 M CB 3.023 35.646 32.600 0.039 0.000 1.551 92 M HN 0.539 8.850 8.290 0.035 0.000 0.437 93 M N 7.470 127.108 119.600 0.065 0.000 2.268 93 M HA 0.649 nan 4.480 nan 0.000 0.344 93 M C -1.962 174.383 176.300 0.074 0.000 1.106 93 M CA -1.107 54.243 55.300 0.083 0.000 1.010 93 M CB 3.607 36.265 32.600 0.097 0.000 1.649 93 M HN 0.785 9.006 8.290 0.067 0.109 0.443 94 T N 8.356 122.949 114.554 0.065 0.000 2.772 94 T HA 0.702 nan 4.350 nan 0.000 0.288 94 T C -1.597 173.126 174.700 0.039 0.000 0.994 94 T CA -0.420 61.709 62.100 0.048 0.000 0.951 94 T CB 0.226 69.116 68.868 0.037 0.000 0.933 94 T HN 0.652 8.934 8.240 0.069 0.000 0.447 95 V N 1.102 121.038 119.914 0.036 0.000 2.864 95 V HA 0.863 nan 4.120 nan 0.000 0.314 95 V C -2.009 174.094 176.094 0.014 0.000 1.073 95 V CA -3.432 58.882 62.300 0.023 0.000 0.956 95 V CB 3.028 34.872 31.823 0.036 0.000 1.023 95 V HN 1.087 9.300 8.190 0.039 0.000 0.435 96 Q N 2.071 121.873 119.800 0.003 0.000 2.296 96 Q HA 0.274 nan 4.340 nan 0.000 0.262 96 Q C -1.240 174.764 176.000 0.008 0.000 0.981 96 Q CA 0.395 56.199 55.803 0.002 0.000 0.905 96 Q CB 1.243 29.977 28.738 -0.008 0.000 1.186 96 Q HN 0.265 8.429 8.270 -0.005 0.103 0.399 97 T N 7.536 122.096 114.554 0.010 0.000 2.977 97 T HA 0.214 nan 4.350 nan 0.000 0.345 97 T C -2.143 172.564 174.700 0.011 0.000 1.562 97 T CA -0.086 62.022 62.100 0.013 0.000 1.090 97 T CB 1.617 70.495 68.868 0.016 0.000 1.383 97 T HN 0.331 8.577 8.240 0.010 0.000 0.484 98 D N 3.751 124.158 120.400 0.011 0.000 2.379 98 D HA 0.111 nan 4.640 nan 0.000 0.208 98 D C 0.434 176.741 176.300 0.011 0.000 1.065 98 D CA -0.277 53.729 54.000 0.010 0.000 0.848 98 D CB 0.578 41.383 40.800 0.007 0.000 0.949 98 D HN 0.226 8.603 8.370 0.013 0.000 0.509 99 V N 3.173 123.094 119.914 0.012 0.000 2.673 99 V HA 0.032 nan 4.120 nan 0.000 0.303 99 V C -1.728 174.372 176.094 0.010 0.000 1.046 99 V CA -1.665 60.641 62.300 0.010 0.000 1.126 99 V CB -0.531 31.296 31.823 0.007 0.000 0.934 99 V HN -0.672 7.468 8.190 0.012 0.058 0.487 100 P HA -0.018 nan 4.420 nan 0.000 0.268 100 P C 0.173 177.484 177.300 0.019 0.000 1.208 100 P CA -0.000 63.109 63.100 0.016 0.000 0.777 100 P CB 0.831 32.541 31.700 0.016 0.000 0.875 101 Q N 2.768 122.587 119.800 0.031 0.000 2.050 101 Q HA -0.353 nan 4.340 nan 0.000 0.202 101 Q C 1.478 177.515 176.000 0.061 0.000 0.980 101 Q CA 3.944 59.778 55.803 0.050 0.000 0.840 101 Q CB -0.244 28.526 28.738 0.053 0.000 0.898 101 Q HN 0.529 8.817 8.270 0.029 0.000 0.424 102 D N -4.131 116.298 120.400 0.049 0.000 2.378 102 D HA -0.146 nan 4.640 nan 0.000 0.227 102 D C 0.472 176.795 176.300 0.038 0.000 1.012 102 D CA 1.674 55.705 54.000 0.052 0.000 0.905 102 D CB -1.152 39.672 40.800 0.040 0.000 0.895 102 D HN 0.294 8.687 8.370 0.040 0.000 0.532 103 Q N -2.709 117.102 119.800 0.018 0.000 2.189 103 Q HA 0.129 nan 4.340 nan 0.000 0.223 103 Q C -0.285 175.689 176.000 -0.044 0.000 0.828 103 Q CA -0.501 55.301 55.803 -0.001 0.000 0.967 103 Q CB 2.200 30.940 28.738 0.003 0.000 1.139 103 Q HN -0.565 7.508 8.270 0.017 0.208 0.497 104 I N 0.088 120.603 120.570 -0.091 0.000 2.634 104 I HA -0.136 nan 4.170 nan 0.000 0.284 104 I C -0.133 175.769 176.117 -0.358 0.000 1.124 104 I CA -0.532 60.626 61.300 -0.238 0.000 1.417 104 I CB 0.068 37.881 38.000 -0.311 0.000 1.396 104 I HN -0.751 7.433 8.210 -0.043 0.000 0.571 105 R N 6.466 126.778 120.500 -0.314 0.000 2.204 105 R HA 0.129 nan 4.340 nan 0.000 0.341 105 R C -1.459 174.671 176.300 -0.284 0.000 1.035 105 R CA -1.135 54.829 56.100 -0.226 0.000 0.887 105 R CB 0.452 30.676 30.300 -0.127 0.000 1.114 105 R HN 0.094 8.567 8.270 -0.252 -0.354 0.473 106 H N 2.602 121.639 119.070 -0.056 0.000 2.473 106 H HA 0.115 nan 4.556 nan 0.000 0.327 106 H C -0.551 174.561 175.328 -0.359 0.000 1.105 106 H CA -0.197 55.742 56.048 -0.181 0.000 1.280 106 H CB 1.415 31.135 29.762 -0.070 0.000 1.450 106 H HN 0.139 8.419 8.280 0.001 0.000 0.492 107 V N 5.256 124.912 119.914 -0.431 0.000 2.370 107 V HA 0.194 nan 4.120 nan 0.000 0.283 107 V C -1.669 174.052 176.094 -0.621 0.000 1.023 107 V CA -0.485 61.587 62.300 -0.380 0.000 0.857 107 V CB 0.958 32.653 31.823 -0.214 0.000 0.985 107 V HN 0.042 7.986 8.190 -0.411 0.000 0.443 108 Y N 5.434 125.745 120.300 0.019 0.000 2.447 108 Y HA 0.493 nan 4.550 nan 0.000 0.325 108 Y C -0.544 175.356 175.900 0.000 0.000 0.976 108 Y CA -1.310 56.795 58.100 0.009 0.000 1.280 108 Y CB 0.561 39.027 38.460 0.010 0.000 1.104 108 Y HN 0.129 8.414 8.280 0.007 0.000 0.486 109 L N 2.087 123.371 121.223 0.101 0.000 2.299 109 L HA 0.379 nan 4.340 nan 0.000 0.268 109 L C 0.492 177.391 176.870 0.049 0.000 1.012 109 L CA -1.047 53.825 54.840 0.053 0.000 0.816 109 L CB 2.164 44.227 42.059 0.008 0.000 1.355 109 L HN 0.613 8.897 8.230 0.090 0.000 0.457 110 E N -1.960 118.257 120.200 0.027 0.000 3.401 110 E HA -0.472 nan 4.350 nan 0.000 0.352 110 E C 1.693 178.308 176.600 0.024 0.000 1.523 110 E CA 2.510 58.922 56.400 0.019 0.000 1.794 110 E CB -0.929 28.779 29.700 0.013 0.000 1.792 110 E HN 0.301 8.673 8.360 0.020 0.000 0.471 111 K N 0.081 120.492 120.400 0.019 0.000 2.504 111 K HA -0.163 nan 4.320 nan 0.000 0.195 111 K C 1.710 178.323 176.600 0.022 0.000 1.036 111 K CA 1.597 57.894 56.287 0.015 0.000 0.984 111 K CB -0.021 32.484 32.500 0.008 0.000 0.788 111 K HN -0.161 8.099 8.250 0.015 0.000 0.488 112 A N -0.706 122.141 122.820 0.045 0.000 2.302 112 A HA 0.171 nan 4.320 nan 0.000 0.219 112 A C 1.280 178.910 177.584 0.077 0.000 1.243 112 A CA 0.571 52.647 52.037 0.064 0.000 0.856 112 A CB -0.833 18.245 19.000 0.131 0.000 0.893 112 A HN -0.112 7.919 8.150 0.050 0.150 0.491 113 V N -5.935 114.015 119.914 0.060 0.000 3.026 113 V HA -0.230 nan 4.120 nan 0.000 0.265 113 V C 0.972 177.067 176.094 0.002 0.000 1.121 113 V CA 2.674 65.007 62.300 0.055 0.000 1.142 113 V CB -1.103 30.744 31.823 0.040 0.000 0.730 113 V HN -0.405 7.744 8.190 0.049 0.070 0.503 114 V N 0.090 119.989 119.914 -0.025 0.000 3.541 114 V HA -0.127 nan 4.120 nan 0.000 0.272 114 V C -0.306 175.723 176.094 -0.109 0.000 1.215 114 V CA 1.633 63.902 62.300 -0.052 0.000 1.176 114 V CB -0.113 31.686 31.823 -0.039 0.000 0.854 114 V HN -0.330 7.788 8.190 -0.013 0.065 0.496 115 L N 0.000 121.111 121.223 -0.187 0.000 2.949 115 L HA 0.000 nan 4.340 nan 0.000 0.249 115 L CA 0.000 54.609 54.840 -0.385 0.000 0.813 115 L CB 0.000 41.664 42.059 -0.658 0.000 0.961 115 L HN 0.000 8.029 8.230 -0.143 0.115 0.502