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_L 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 0.735 121.313 120.570 0.013 0.000 2.465 3 I HA 0.680 nan 4.170 nan 0.000 0.291 3 I C -1.100 175.031 176.117 0.023 0.000 1.014 3 I CA -0.659 60.650 61.300 0.015 0.000 1.093 3 I CB 1.774 39.781 38.000 0.012 0.000 1.267 3 I HN 0.093 8.312 8.210 0.014 0.000 0.431 4 R N 4.290 124.807 120.500 0.029 0.000 2.808 4 R HA 0.469 nan 4.340 nan 0.000 0.272 4 R C -1.532 174.801 176.300 0.054 0.000 0.995 4 R CA -1.936 54.190 56.100 0.043 0.000 0.917 4 R CB 4.510 34.836 30.300 0.043 0.000 1.217 4 R HN 0.626 8.912 8.270 0.027 0.000 0.471 5 G N -0.588 108.259 108.800 0.078 0.000 2.389 5 G HA2 0.711 nan 3.960 nan 0.000 0.317 5 G HA3 0.711 nan 3.960 nan 0.000 0.317 5 G C -2.009 172.976 174.900 0.141 0.000 1.137 5 G CA -1.257 43.898 45.100 0.091 0.000 0.870 5 G HN 0.273 8.614 8.290 0.086 0.000 0.496 6 I N 0.551 121.192 120.570 0.118 0.000 2.474 6 I HA 0.306 nan 4.170 nan 0.000 0.294 6 I C -1.299 174.921 176.117 0.173 0.000 1.005 6 I CA -0.776 60.601 61.300 0.128 0.000 1.113 6 I CB 2.990 40.996 38.000 0.009 0.000 1.289 6 I HN 0.610 8.873 8.210 0.089 0.000 0.436 7 R N 4.430 125.130 120.500 0.333 0.000 2.732 7 R HA 0.832 nan 4.340 nan 0.000 0.278 7 R C -1.083 175.169 176.300 -0.079 0.000 0.976 7 R CA -2.379 53.783 56.100 0.104 0.000 0.963 7 R CB 3.377 33.717 30.300 0.067 0.000 1.150 7 R HN 0.546 9.153 8.270 0.562 0.000 0.478 8 G N -1.870 106.801 108.800 -0.215 0.000 2.690 8 G HA2 0.848 nan 3.960 nan 0.000 0.291 8 G HA3 0.848 nan 3.960 nan 0.000 0.291 8 G C -3.130 171.528 174.900 -0.403 0.000 1.403 8 G CA -0.477 44.390 45.100 -0.388 0.000 0.864 8 G HN -0.120 8.085 8.290 -0.142 0.000 0.480 9 A N -1.198 121.370 122.820 -0.420 0.000 2.547 9 A HA 0.942 nan 4.320 nan 0.000 0.297 9 A C -2.707 174.828 177.584 -0.080 0.000 1.056 9 A CA -0.548 51.395 52.037 -0.156 0.000 0.688 9 A CB 3.150 22.152 19.000 0.002 0.000 1.282 9 A HN -0.036 7.808 8.150 -0.511 0.000 0.400 10 T N -0.021 114.513 114.554 -0.033 0.000 2.787 10 T HA 0.659 nan 4.350 nan 0.000 0.297 10 T C -2.415 172.284 174.700 -0.001 0.000 1.221 10 T CA -1.597 60.495 62.100 -0.014 0.000 1.006 10 T CB 2.810 71.658 68.868 -0.034 0.000 1.328 10 T HN 0.453 8.676 8.240 -0.029 0.000 0.509 11 T N -1.960 112.596 114.554 0.002 0.000 2.901 11 T HA 0.866 nan 4.350 nan 0.000 0.293 11 T C -1.391 173.307 174.700 -0.004 0.000 1.084 11 T CA -2.213 59.889 62.100 0.002 0.000 1.008 11 T CB 3.243 72.117 68.868 0.010 0.000 1.170 11 T HN -0.199 8.041 8.240 0.001 0.000 0.509 12 V N -5.355 114.556 119.914 -0.006 0.000 3.046 12 V HA 0.602 nan 4.120 nan 0.000 0.316 12 V C -0.389 175.702 176.094 -0.004 0.000 1.104 12 V CA -2.729 59.567 62.300 -0.007 0.000 1.006 12 V CB 2.654 34.471 31.823 -0.011 0.000 1.058 12 V HN 0.044 8.231 8.190 -0.005 0.000 0.440 13 E N -0.128 120.070 120.200 -0.004 0.000 2.250 13 E HA 0.091 nan 4.350 nan 0.000 0.192 13 E C 0.338 176.937 176.600 -0.002 0.000 0.986 13 E CA 1.136 57.535 56.400 -0.002 0.000 0.849 13 E CB 1.336 31.035 29.700 -0.002 0.000 0.797 13 E HN -0.106 8.659 8.360 -0.005 -0.409 0.482 14 R N -2.222 118.276 120.500 -0.003 0.000 2.725 14 R HA 0.263 nan 4.340 nan 0.000 0.277 14 R C -1.894 174.405 176.300 -0.002 0.000 0.987 14 R CA -1.209 54.891 56.100 -0.001 0.000 0.901 14 R CB 2.993 33.292 30.300 -0.001 0.000 1.207 14 R HN -0.256 8.245 8.270 -0.004 -0.234 0.463 15 D N 2.328 122.730 120.400 0.003 0.000 2.498 15 D HA -0.042 nan 4.640 nan 0.000 0.229 15 D C -1.005 175.296 176.300 0.003 0.000 1.188 15 D CA 0.634 54.637 54.000 0.005 0.000 1.028 15 D CB -0.875 39.939 40.800 0.024 0.000 1.087 15 D HN 0.118 8.492 8.370 0.006 0.000 0.510 16 T N 3.655 118.207 114.554 -0.003 0.000 2.900 16 T HA 0.213 nan 4.350 nan 0.000 0.295 16 T C -0.208 174.487 174.700 -0.007 0.000 1.044 16 T CA -1.429 60.669 62.100 -0.004 0.000 0.995 16 T CB 2.141 71.006 68.868 -0.004 0.000 1.072 16 T HN -0.630 7.580 8.240 -0.006 0.026 0.473 17 E N 5.744 125.940 120.200 -0.007 0.000 2.085 17 E HA -0.381 nan 4.350 nan 0.000 0.194 17 E C 1.229 177.826 176.600 -0.005 0.000 0.994 17 E CA 4.412 60.808 56.400 -0.005 0.000 0.801 17 E CB 0.113 29.812 29.700 -0.002 0.000 0.743 17 E HN 0.493 8.849 8.360 -0.006 0.000 0.453 18 E N -1.666 118.531 120.200 -0.005 0.000 2.038 18 E HA -0.340 nan 4.350 nan 0.000 0.195 18 E C 2.292 178.887 176.600 -0.009 0.000 1.000 18 E CA 3.583 59.979 56.400 -0.007 0.000 0.803 18 E CB -0.540 29.156 29.700 -0.006 0.000 0.750 18 E HN 0.381 8.738 8.360 -0.005 0.000 0.448 19 E N -1.192 119.002 120.200 -0.009 0.000 2.077 19 E HA -0.274 nan 4.350 nan 0.000 0.193 19 E C 2.457 179.049 176.600 -0.013 0.000 0.989 19 E CA 2.888 59.281 56.400 -0.011 0.000 0.800 19 E CB -0.342 29.352 29.700 -0.009 0.000 0.746 19 E HN 0.049 8.404 8.360 -0.008 0.000 0.452 20 I N -0.292 120.270 120.570 -0.013 0.000 2.286 20 I HA -0.431 nan 4.170 nan 0.000 0.248 20 I C 2.238 178.347 176.117 -0.014 0.000 1.115 20 I CA 4.097 65.389 61.300 -0.014 0.000 1.392 20 I CB -0.003 37.989 38.000 -0.014 0.000 1.065 20 I HN -0.321 7.882 8.210 -0.011 0.000 0.418 21 L N -1.870 119.346 121.223 -0.012 0.000 2.131 21 L HA -0.338 nan 4.340 nan 0.000 0.206 21 L C 2.002 178.856 176.870 -0.026 0.000 1.087 21 L CA 2.878 57.709 54.840 -0.015 0.000 0.767 21 L CB -0.534 41.520 42.059 -0.009 0.000 0.917 21 L HN -0.046 8.179 8.230 -0.009 0.000 0.441 22 Q N 0.340 120.126 119.800 -0.023 0.000 2.046 22 Q HA -0.365 nan 4.340 nan 0.000 0.200 22 Q C 2.219 178.199 176.000 -0.033 0.000 0.975 22 Q CA 3.699 59.485 55.803 -0.027 0.000 0.836 22 Q CB -0.084 28.642 28.738 -0.021 0.000 0.896 22 Q HN 0.235 8.494 8.270 -0.018 0.000 0.428 23 K N -1.410 118.972 120.400 -0.029 0.000 2.025 23 K HA -0.236 nan 4.320 nan 0.000 0.207 23 K C 2.613 179.186 176.600 -0.044 0.000 1.049 23 K CA 2.611 58.878 56.287 -0.033 0.000 0.933 23 K CB -0.554 31.931 32.500 -0.025 0.000 0.714 23 K HN -0.080 8.155 8.250 -0.024 0.000 0.438 24 T N 3.026 117.553 114.554 -0.044 0.000 2.746 24 T HA -0.279 nan 4.350 nan 0.000 0.267 24 T C 1.783 176.434 174.700 -0.081 0.000 1.039 24 T CA 5.020 67.086 62.100 -0.057 0.000 1.142 24 T CB -0.616 68.226 68.868 -0.043 0.000 0.866 24 T HN -0.314 7.905 8.240 -0.035 0.000 0.444 25 K N 1.435 121.788 120.400 -0.079 0.000 2.009 25 K HA -0.476 nan 4.320 nan 0.000 0.210 25 K C 1.873 178.413 176.600 -0.100 0.000 1.049 25 K CA 3.661 59.887 56.287 -0.102 0.000 0.929 25 K CB -0.160 32.291 32.500 -0.082 0.000 0.714 25 K HN -0.197 8.016 8.250 -0.062 0.000 0.440 26 Q N -1.221 118.535 119.800 -0.074 0.000 2.096 26 Q HA -0.362 nan 4.340 nan 0.000 0.204 26 Q C 2.761 178.713 176.000 -0.080 0.000 0.982 26 Q CA 3.117 58.879 55.803 -0.068 0.000 0.850 26 Q CB -0.072 28.637 28.738 -0.049 0.000 0.901 26 Q HN -0.177 8.056 8.270 -0.061 0.000 0.422 27 L N 0.311 121.484 121.223 -0.083 0.000 2.017 27 L HA -0.309 nan 4.340 nan 0.000 0.208 27 L C 1.392 178.189 176.870 -0.122 0.000 1.073 27 L CA 3.289 58.072 54.840 -0.095 0.000 0.745 27 L CB -0.261 41.742 42.059 -0.093 0.000 0.894 27 L HN -0.081 8.103 8.230 -0.076 0.000 0.432 28 L N -2.375 118.757 121.223 -0.150 0.000 2.083 28 L HA -0.519 nan 4.340 nan 0.000 0.209 28 L C 2.281 179.015 176.870 -0.225 0.000 1.083 28 L CA 3.439 58.151 54.840 -0.214 0.000 0.752 28 L CB -0.645 41.238 42.059 -0.294 0.000 0.899 28 L HN 0.069 8.215 8.230 -0.140 0.000 0.433 29 E N -0.632 119.457 120.200 -0.186 0.000 2.110 29 E HA -0.416 nan 4.350 nan 0.000 0.193 29 E C 2.434 178.970 176.600 -0.107 0.000 0.988 29 E CA 3.531 59.842 56.400 -0.149 0.000 0.804 29 E CB -0.326 29.308 29.700 -0.110 0.000 0.745 29 E HN 0.207 8.468 8.360 -0.165 0.000 0.458 30 K N -0.040 120.302 120.400 -0.097 0.000 2.103 30 K HA -0.187 nan 4.320 nan 0.000 0.204 30 K C 2.243 178.790 176.600 -0.089 0.000 1.052 30 K CA 2.281 58.521 56.287 -0.078 0.000 0.945 30 K CB -0.496 31.963 32.500 -0.068 0.000 0.722 30 K HN -0.450 7.653 8.250 -0.102 0.086 0.443 31 I N 0.122 120.629 120.570 -0.104 0.000 2.163 31 I HA -0.550 nan 4.170 nan 0.000 0.243 31 I C 1.942 178.006 176.117 -0.087 0.000 1.085 31 I CA 4.286 65.526 61.300 -0.099 0.000 1.347 31 I CB -0.046 37.897 38.000 -0.095 0.000 1.044 31 I HN -0.337 7.804 8.210 -0.115 0.000 0.408 32 I N -1.243 119.281 120.570 -0.077 0.000 2.179 32 I HA -0.679 nan 4.170 nan 0.000 0.242 32 I C 1.654 177.745 176.117 -0.045 0.000 1.088 32 I CA 4.475 65.765 61.300 -0.016 0.000 1.357 32 I CB -0.382 37.612 38.000 -0.009 0.000 1.051 32 I HN -0.197 7.945 8.210 -0.114 0.000 0.409 33 E N -0.086 120.081 120.200 -0.056 0.000 2.038 33 E HA -0.383 nan 4.350 nan 0.000 0.195 33 E C 2.637 179.136 176.600 -0.169 0.000 1.000 33 E CA 3.474 59.844 56.400 -0.051 0.000 0.803 33 E CB -0.307 29.373 29.700 -0.033 0.000 0.750 33 E HN -0.302 8.021 8.360 -0.060 0.000 0.448 34 E N -2.763 117.334 120.200 -0.172 0.000 2.153 34 E HA -0.250 nan 4.350 nan 0.000 0.194 34 E C 1.310 177.661 176.600 -0.416 0.000 0.988 34 E CA 2.361 58.626 56.400 -0.224 0.000 0.811 34 E CB 0.225 29.843 29.700 -0.137 0.000 0.746 34 E HN -0.066 8.222 8.360 -0.122 0.000 0.466 35 N N -5.142 113.331 118.700 -0.379 0.000 2.184 35 N HA 0.185 nan 4.740 nan 0.000 0.206 35 N C -0.073 175.269 175.510 -0.281 0.000 1.151 35 N CA -0.089 52.768 53.050 -0.322 0.000 0.878 35 N CB 2.069 40.475 38.487 -0.135 0.000 1.014 35 N HN -0.298 7.807 8.380 -0.255 0.122 0.512 36 H N -3.762 115.327 119.070 0.032 0.000 2.741 36 H HA -0.313 nan 4.556 nan 0.000 0.305 36 H C -0.684 174.683 175.328 0.066 0.000 1.169 36 H CA 0.822 56.897 56.048 0.044 0.000 1.144 36 H CB -3.005 26.774 29.762 0.027 0.000 1.397 36 H HN 0.388 8.395 8.280 -0.454 0.000 0.409 37 T N 0.282 114.920 114.554 0.141 0.000 2.916 37 T HA -0.072 nan 4.350 nan 0.000 0.303 37 T C -0.720 174.094 174.700 0.190 0.000 1.025 37 T CA 1.071 63.271 62.100 0.166 0.000 1.142 37 T CB 0.450 69.453 68.868 0.225 0.000 0.947 37 T HN -0.515 7.776 8.240 0.096 0.007 0.544 38 K N 4.336 124.773 120.400 0.061 0.000 2.159 38 K HA 0.486 nan 4.320 nan 0.000 0.266 38 K C 0.290 176.709 176.600 -0.302 0.000 0.975 38 K CA -3.795 52.465 56.287 -0.045 0.000 0.865 38 K CB -0.171 32.300 32.500 -0.048 0.000 1.087 38 K HN 0.177 8.449 8.250 0.037 0.000 0.446 39 P HA -0.188 nan 4.420 nan 0.000 0.217 39 P C 1.064 178.026 177.300 -0.564 0.000 1.150 39 P CA 2.370 64.761 63.100 -1.180 0.000 0.832 39 P CB 0.034 30.893 31.700 -1.401 0.000 0.787 40 E N -2.130 117.876 120.200 -0.324 0.000 2.265 40 E HA -0.211 nan 4.350 nan 0.000 0.196 40 E C 0.802 177.313 176.600 -0.149 0.000 0.996 40 E CA 2.286 58.571 56.400 -0.191 0.000 0.832 40 E CB -1.391 28.232 29.700 -0.129 0.000 0.756 40 E HN 0.529 8.694 8.360 -0.301 0.015 0.491 41 D N -1.027 119.283 120.400 -0.149 0.000 2.339 41 D HA 0.128 nan 4.640 nan 0.000 0.217 41 D C -1.193 175.058 176.300 -0.082 0.000 1.050 41 D CA 0.484 54.430 54.000 -0.090 0.000 0.856 41 D CB 0.919 41.684 40.800 -0.057 0.000 0.922 41 D HN -0.437 7.659 8.370 -0.193 0.159 0.518 42 V N 0.965 120.799 119.914 -0.132 0.000 2.406 42 V HA 0.067 nan 4.120 nan 0.000 0.272 42 V C 0.831 176.894 176.094 -0.052 0.000 1.043 42 V CA 0.667 62.920 62.300 -0.079 0.000 0.915 42 V CB 0.186 31.936 31.823 -0.121 0.000 0.988 42 V HN -0.360 7.535 8.190 -0.204 0.174 0.466 43 V N 8.393 128.298 119.914 -0.016 0.000 2.307 43 V HA -0.168 nan 4.120 nan 0.000 0.245 43 V C -0.083 176.014 176.094 0.005 0.000 1.045 43 V CA 2.585 64.880 62.300 -0.007 0.000 1.024 43 V CB 0.317 32.142 31.823 0.003 0.000 0.651 43 V HN 0.810 8.998 8.190 -0.003 0.000 0.449 44 Q N -8.179 111.635 119.800 0.024 0.000 2.943 44 Q HA 0.299 nan 4.340 nan 0.000 0.305 44 Q C -2.664 173.373 176.000 0.062 0.000 0.873 44 Q CA -0.547 55.279 55.803 0.039 0.000 0.773 44 Q CB 2.779 31.532 28.738 0.026 0.000 1.501 44 Q HN -0.794 7.494 8.270 0.030 0.000 0.442 45 M N -0.318 119.322 119.600 0.066 0.000 2.433 45 M HA 0.711 nan 4.480 nan 0.000 0.290 45 M C -2.570 173.755 176.300 0.043 0.000 1.173 45 M CA -0.511 54.831 55.300 0.070 0.000 0.905 45 M CB 4.449 37.112 32.600 0.105 0.000 1.692 45 M HN 0.221 8.543 8.290 0.055 0.000 0.462 46 L N 2.568 123.811 121.223 0.035 0.000 2.362 46 L HA 0.788 nan 4.340 nan 0.000 0.275 46 L C -1.881 175.002 176.870 0.022 0.000 0.998 46 L CA -0.980 53.875 54.840 0.025 0.000 0.820 46 L CB 2.446 44.519 42.059 0.023 0.000 1.270 46 L HN 0.669 8.922 8.230 0.038 0.000 0.415 47 L N 3.124 124.361 121.223 0.023 0.000 2.365 47 L HA 0.712 nan 4.340 nan 0.000 0.273 47 L C -1.814 175.073 176.870 0.028 0.000 1.000 47 L CA -0.858 53.994 54.840 0.021 0.000 0.819 47 L CB 2.815 44.890 42.059 0.026 0.000 1.284 47 L HN 0.433 8.678 8.230 0.026 0.000 0.418 48 S N 1.173 116.884 115.700 0.018 0.000 2.568 48 S HA 0.896 nan 4.470 nan 0.000 0.293 48 S C -1.796 172.808 174.600 0.006 0.000 1.089 48 S CA -2.048 56.163 58.200 0.018 0.000 0.945 48 S CB 3.000 66.209 63.200 0.014 0.000 1.077 48 S HN 0.827 9.142 8.310 0.009 0.000 0.485 49 A N -0.256 122.561 122.820 -0.005 0.000 2.475 49 A HA 0.779 nan 4.320 nan 0.000 0.301 49 A C -1.239 176.318 177.584 -0.045 0.000 1.059 49 A CA -1.344 50.675 52.037 -0.030 0.000 0.710 49 A CB 3.399 22.370 19.000 -0.049 0.000 1.288 49 A HN 0.148 8.297 8.150 -0.001 0.000 0.408 50 T N -1.549 112.977 114.554 -0.047 0.000 2.856 50 T HA 0.203 nan 4.350 nan 0.000 0.306 50 T C -0.873 173.771 174.700 -0.094 0.000 1.062 50 T CA -1.841 60.229 62.100 -0.049 0.000 1.083 50 T CB -1.229 67.621 68.868 -0.030 0.000 0.984 50 T HN 0.067 8.283 8.240 -0.040 0.000 0.542 51 P HA 0.017 nan 4.420 nan 0.000 0.239 51 P C -0.906 176.304 177.300 -0.150 0.000 1.184 51 P CA 1.256 64.283 63.100 -0.121 0.000 0.760 51 P CB -0.383 31.297 31.700 -0.033 0.000 0.884 52 D N -5.561 114.774 120.400 -0.109 0.000 2.369 52 D HA -0.058 nan 4.640 nan 0.000 0.211 52 D C -0.750 175.503 176.300 -0.079 0.000 1.077 52 D CA -0.538 53.443 54.000 -0.032 0.000 0.842 52 D CB -0.636 40.165 40.800 0.002 0.000 0.947 52 D HN 0.156 8.368 8.370 -0.095 0.101 0.509 53 L N -0.197 120.885 121.223 -0.235 0.000 2.313 53 L HA 0.249 nan 4.340 nan 0.000 0.283 53 L C -0.497 176.151 176.870 -0.370 0.000 1.013 53 L CA -0.580 54.152 54.840 -0.181 0.000 0.816 53 L CB 1.936 43.922 42.059 -0.122 0.000 1.236 53 L HN -0.563 7.429 8.230 -0.308 0.053 0.419 54 H N 3.547 122.570 119.070 -0.078 0.000 3.680 54 H HA 0.118 nan 4.556 nan 0.000 0.260 54 H C 0.204 175.452 175.328 -0.133 0.000 1.183 54 H CA 0.396 56.375 56.048 -0.115 0.000 1.159 54 H CB 1.397 31.104 29.762 -0.091 0.000 1.567 54 H HN 0.376 9.173 8.280 0.033 -0.497 0.648 55 A N 1.700 124.521 122.820 0.001 0.000 1.968 55 A HA -0.084 nan 4.320 nan 0.000 0.217 55 A C -0.910 176.637 177.584 -0.062 0.000 1.169 55 A CA 2.087 54.110 52.037 -0.023 0.000 0.638 55 A CB 0.986 19.980 19.000 -0.010 0.000 0.812 55 A HN -0.380 8.013 8.150 -0.003 -0.245 0.446 56 V N -3.726 116.133 119.914 -0.092 0.000 3.098 56 V HA 0.314 nan 4.120 nan 0.000 0.294 56 V C -1.554 174.492 176.094 -0.080 0.000 1.351 56 V CA -1.634 60.620 62.300 -0.076 0.000 0.999 56 V CB 3.289 35.110 31.823 -0.002 0.000 1.104 56 V HN -0.544 7.587 8.190 -0.098 0.000 0.438 57 F N 5.504 125.453 119.950 -0.003 0.000 2.504 57 F HA 0.277 nan 4.527 nan 0.000 0.369 57 F C -0.757 175.034 175.800 -0.015 0.000 1.082 57 F CA -1.470 56.525 58.000 -0.009 0.000 1.216 57 F CB 0.213 39.211 39.000 -0.004 0.000 1.108 57 F HN 0.174 8.560 8.300 0.144 0.000 0.554 58 P HA -0.241 nan 4.420 nan 0.000 0.222 58 P C 0.080 177.415 177.300 0.059 0.000 1.147 58 P CA 1.887 65.028 63.100 0.070 0.000 0.790 58 P CB -0.184 31.540 31.700 0.039 0.000 0.780 59 A N -2.095 120.775 122.820 0.083 0.000 2.032 59 A HA -0.272 nan 4.320 nan 0.000 0.221 59 A C 1.757 179.355 177.584 0.024 0.000 1.165 59 A CA 2.784 54.841 52.037 0.034 0.000 0.645 59 A CB -0.897 18.100 19.000 -0.004 0.000 0.807 59 A HN -0.278 7.925 8.150 0.135 0.029 0.453 60 K N -1.438 118.994 120.400 0.054 0.000 2.362 60 K HA -0.226 nan 4.320 nan 0.000 0.200 60 K C 1.886 178.491 176.600 0.009 0.000 1.046 60 K CA 2.087 58.396 56.287 0.037 0.000 0.952 60 K CB -0.164 32.379 32.500 0.073 0.000 0.753 60 K HN -0.383 7.885 8.250 0.100 0.042 0.466 61 A N -0.567 122.250 122.820 -0.004 0.000 2.015 61 A HA -0.096 nan 4.320 nan 0.000 0.219 61 A C 1.984 179.533 177.584 -0.059 0.000 1.163 61 A CA 2.672 54.688 52.037 -0.035 0.000 0.646 61 A CB -0.420 18.550 19.000 -0.050 0.000 0.806 61 A HN -0.207 7.805 8.150 0.006 0.141 0.448 62 V N -1.715 118.169 119.914 -0.049 0.000 2.759 62 V HA -0.405 nan 4.120 nan 0.000 0.256 62 V C 2.194 178.278 176.094 -0.017 0.000 1.080 62 V CA 3.220 65.485 62.300 -0.057 0.000 1.101 62 V CB -1.249 30.578 31.823 0.007 0.000 0.698 62 V HN -0.205 7.825 8.190 -0.027 0.144 0.477 63 R N -1.546 118.948 120.500 -0.011 0.000 2.152 63 R HA -0.293 nan 4.340 nan 0.000 0.232 63 R C 1.207 177.500 176.300 -0.012 0.000 1.117 63 R CA 2.588 58.684 56.100 -0.007 0.000 0.981 63 R CB -0.165 30.129 30.300 -0.010 0.000 0.870 63 R HN -0.705 7.518 8.270 -0.014 0.038 0.451 64 E N -2.311 117.871 120.200 -0.030 0.000 2.403 64 E HA -0.045 nan 4.350 nan 0.000 0.188 64 E C -0.417 176.155 176.600 -0.046 0.000 1.056 64 E CA -0.354 56.027 56.400 -0.033 0.000 0.892 64 E CB 0.423 30.099 29.700 -0.039 0.000 1.049 64 E HN -0.480 7.698 8.360 -0.042 0.157 0.465 65 L N 0.988 122.185 121.223 -0.044 0.000 2.318 65 L HA 0.284 nan 4.340 nan 0.000 0.277 65 L C -0.820 176.111 176.870 0.101 0.000 1.008 65 L CA -1.535 53.269 54.840 -0.060 0.000 0.846 65 L CB 1.343 43.209 42.059 -0.322 0.000 1.220 65 L HN -0.660 7.465 8.230 -0.018 0.094 0.423 66 S N 4.784 120.546 115.700 0.103 0.000 2.555 66 S HA -0.249 nan 4.470 nan 0.000 0.293 66 S C 0.567 175.299 174.600 0.219 0.000 1.248 66 S CA 1.678 59.953 58.200 0.126 0.000 1.096 66 S CB -0.329 62.921 63.200 0.084 0.000 0.881 66 S HN 0.887 9.233 8.310 0.060 0.000 0.498 67 G N 2.996 111.901 108.800 0.175 0.000 2.259 67 G HA2 -0.236 nan 3.960 nan 0.000 0.217 67 G HA3 -0.236 nan 3.960 nan 0.000 0.217 67 G C 0.096 175.046 174.900 0.083 0.000 1.001 67 G CA -0.127 45.053 45.100 0.133 0.000 0.627 67 G HN 0.141 8.659 8.290 0.118 -0.157 0.501 68 W N 1.584 122.878 121.300 -0.011 0.000 3.400 68 W HA 0.123 nan 4.660 nan 0.000 0.347 68 W C 0.604 177.089 176.519 -0.056 0.000 1.218 68 W CA -0.107 57.230 57.345 -0.013 0.000 1.837 68 W CB -0.524 28.927 29.460 -0.015 0.000 1.067 68 W HN -0.323 8.073 8.180 0.470 0.066 0.701 69 Q N -0.504 119.303 119.800 0.011 0.000 2.364 69 Q HA -0.295 nan 4.340 nan 0.000 0.207 69 Q C -0.094 175.699 176.000 -0.344 0.000 0.970 69 Q CA 2.229 57.906 55.803 -0.210 0.000 0.888 69 Q CB -1.655 26.833 28.738 -0.417 0.000 0.951 69 Q HN 0.290 8.489 8.270 0.023 0.086 0.469 70 Y N -2.846 117.452 120.300 -0.003 0.000 2.507 70 Y HA 0.089 nan 4.550 nan 0.000 0.254 70 Y C -0.724 175.159 175.900 -0.028 0.000 1.171 70 Y CA -0.642 57.445 58.100 -0.022 0.000 1.238 70 Y CB 0.681 39.114 38.460 -0.044 0.000 1.148 70 Y HN -0.417 7.852 8.280 0.037 0.032 0.525 71 V N 3.826 123.793 119.914 0.088 0.000 2.455 71 V HA 0.203 nan 4.120 nan 0.000 0.273 71 V C -1.626 174.514 176.094 0.077 0.000 1.045 71 V CA -2.551 59.788 62.300 0.065 0.000 0.976 71 V CB -0.331 31.544 31.823 0.087 0.000 0.993 71 V HN -0.551 7.622 8.190 0.077 0.063 0.475 72 P HA 0.170 nan 4.420 nan 0.000 0.276 72 P C -1.773 175.552 177.300 0.041 0.000 1.243 72 P CA -0.080 63.043 63.100 0.038 0.000 0.768 72 P CB 0.168 31.884 31.700 0.027 0.000 0.856 73 V N -4.640 115.289 119.914 0.024 0.000 2.735 73 V HA 0.672 nan 4.120 nan 0.000 0.310 73 V C -1.199 174.881 176.094 -0.023 0.000 1.061 73 V CA -2.430 59.880 62.300 0.016 0.000 0.913 73 V CB 2.800 34.639 31.823 0.026 0.000 1.005 73 V HN 0.030 8.225 8.190 0.009 0.000 0.428 74 T N 3.891 118.433 114.554 -0.020 0.000 2.883 74 T HA 0.443 nan 4.350 nan 0.000 0.301 74 T C -2.087 172.605 174.700 -0.014 0.000 1.158 74 T CA -0.588 61.483 62.100 -0.048 0.000 1.007 74 T CB 2.532 71.377 68.868 -0.038 0.000 1.186 74 T HN 0.212 8.451 8.240 -0.000 0.000 0.499 75 C N 3.715 123.012 119.300 -0.004 0.000 2.470 75 C HA 0.880 nan 4.460 nan 0.000 0.341 75 C C -1.081 173.957 174.990 0.080 0.000 1.190 75 C CA -1.508 57.552 59.018 0.070 0.000 1.904 75 C CB 2.136 29.988 27.740 0.188 0.000 2.354 75 C HN 0.284 8.485 8.230 -0.047 0.000 0.509 76 M N -0.816 118.829 119.600 0.075 0.000 2.880 76 M HA 0.436 nan 4.480 nan 0.000 0.269 76 M C -2.858 173.466 176.300 0.042 0.000 1.248 76 M CA -0.837 54.497 55.300 0.058 0.000 0.821 76 M CB 2.697 35.319 32.600 0.037 0.000 1.650 76 M HN 0.760 9.092 8.290 0.069 0.000 0.479 77 Q N -0.718 119.099 119.800 0.029 0.000 2.257 77 Q HA 0.150 nan 4.340 nan 0.000 0.255 77 Q C -0.978 175.026 176.000 0.006 0.000 0.920 77 Q CA -0.611 55.197 55.803 0.008 0.000 0.927 77 Q CB 1.669 30.410 28.738 0.005 0.000 1.229 77 Q HN 0.067 8.356 8.270 0.033 0.000 0.433 78 E N 6.555 126.754 120.200 -0.002 0.000 2.366 78 E HA -0.041 nan 4.350 nan 0.000 0.266 78 E C -0.658 175.942 176.600 0.000 0.000 1.051 78 E CA -0.597 55.803 56.400 0.001 0.000 0.884 78 E CB 1.417 31.116 29.700 -0.001 0.000 1.006 78 E HN 0.091 8.444 8.360 -0.012 0.000 0.417 79 M N 1.188 120.790 119.600 0.004 0.000 2.248 79 M HA 0.006 nan 4.480 nan 0.000 0.337 79 M C -0.288 176.013 176.300 0.002 0.000 1.121 79 M CA 0.647 55.949 55.300 0.004 0.000 1.155 79 M CB 0.844 33.447 32.600 0.006 0.000 1.514 79 M HN -0.187 8.106 8.290 0.006 0.000 0.452 80 D N 2.244 122.645 120.400 0.002 0.000 2.422 80 D HA 0.022 nan 4.640 nan 0.000 0.227 80 D C -0.383 175.918 176.300 0.003 0.000 1.190 80 D CA -0.382 53.619 54.000 0.001 0.000 0.905 80 D CB -0.077 40.725 40.800 0.003 0.000 1.034 80 D HN 0.060 8.432 8.370 0.003 0.000 0.507 81 V N 5.134 125.050 119.914 0.002 0.000 2.567 81 V HA 0.121 nan 4.120 nan 0.000 0.289 81 V C 0.718 176.813 176.094 0.002 0.000 1.049 81 V CA -0.538 61.763 62.300 0.002 0.000 0.969 81 V CB 2.003 33.827 31.823 0.002 0.000 0.995 81 V HN -0.157 8.034 8.190 0.002 0.000 0.471 82 T N 6.524 121.078 114.554 0.001 0.000 2.779 82 T HA 0.046 nan 4.350 nan 0.000 0.296 82 T C 0.872 175.572 174.700 0.000 0.000 0.938 82 T CA 1.617 63.717 62.100 0.001 0.000 1.119 82 T CB -0.250 68.619 68.868 0.001 0.000 0.891 82 T HN 0.477 8.718 8.240 0.001 0.000 0.526 83 G N 6.335 115.135 108.800 0.000 0.000 2.199 83 G HA2 -0.276 nan 3.960 nan 0.000 0.254 83 G HA3 -0.276 nan 3.960 nan 0.000 0.254 83 G C 0.017 174.917 174.900 -0.001 0.000 0.982 83 G CA -0.445 44.654 45.100 -0.001 0.000 0.632 83 G HN 0.295 8.586 8.290 0.001 0.000 0.529 84 G N 0.510 109.311 108.800 0.001 0.000 2.594 84 G HA2 -0.149 nan 3.960 nan 0.000 0.243 84 G HA3 -0.149 nan 3.960 nan 0.000 0.243 84 G C -0.717 174.185 174.900 0.004 0.000 1.229 84 G CA -0.492 44.609 45.100 0.002 0.000 0.843 84 G HN -0.532 7.584 8.290 0.001 0.174 0.578 85 L N 0.393 121.620 121.223 0.007 0.000 2.490 85 L HA -0.085 nan 4.340 nan 0.000 0.274 85 L C -0.507 176.367 176.870 0.006 0.000 1.201 85 L CA 0.282 55.127 54.840 0.009 0.000 0.869 85 L CB 1.028 43.097 42.059 0.018 0.000 1.123 85 L HN -0.087 8.148 8.230 0.009 0.000 0.484 86 K N 3.804 124.207 120.400 0.004 0.000 2.087 86 K HA 0.107 nan 4.320 nan 0.000 0.255 86 K C -0.241 176.358 176.600 -0.001 0.000 0.988 86 K CA -1.601 54.686 56.287 0.000 0.000 0.915 86 K CB 0.526 33.026 32.500 0.001 0.000 1.043 86 K HN -0.012 8.241 8.250 0.005 0.000 0.457 87 K N -3.666 116.729 120.400 -0.009 0.000 3.077 87 K HA -0.479 nan 4.320 nan 0.000 0.264 87 K C -1.002 175.592 176.600 -0.010 0.000 1.008 87 K CA 0.669 56.948 56.287 -0.013 0.000 0.740 87 K CB -2.232 30.263 32.500 -0.008 0.000 1.273 87 K HN 0.191 8.749 8.250 -0.013 -0.315 0.477 88 C N -2.246 117.049 119.300 -0.008 0.000 2.329 88 C HA 0.645 nan 4.460 nan 0.000 0.329 88 C C -1.241 173.744 174.990 -0.008 0.000 1.275 88 C CA -1.628 57.389 59.018 -0.000 0.000 1.726 88 C CB 1.310 29.057 27.740 0.012 0.000 2.291 88 C HN -0.424 7.789 8.230 -0.012 0.011 0.514 89 I N 8.152 128.716 120.570 -0.010 0.000 2.362 89 I HA 0.495 nan 4.170 nan 0.000 0.289 89 I C -1.791 174.315 176.117 -0.019 0.000 0.994 89 I CA -0.629 60.661 61.300 -0.015 0.000 1.158 89 I CB 1.718 39.706 38.000 -0.021 0.000 1.315 89 I HN 0.743 8.948 8.210 -0.008 0.000 0.451 90 R N 5.951 126.443 120.500 -0.014 0.000 2.778 90 R HA 0.840 nan 4.340 nan 0.000 0.277 90 R C -2.229 174.056 176.300 -0.026 0.000 0.977 90 R CA -1.611 54.474 56.100 -0.024 0.000 0.950 90 R CB 3.268 33.569 30.300 0.002 0.000 1.165 90 R HN 0.304 8.570 8.270 -0.007 0.000 0.474 91 V N 1.106 120.995 119.914 -0.042 0.000 2.789 91 V HA 0.825 nan 4.120 nan 0.000 0.311 91 V C -2.505 173.584 176.094 -0.008 0.000 1.073 91 V CA -2.599 59.686 62.300 -0.024 0.000 0.921 91 V CB 3.840 35.639 31.823 -0.039 0.000 1.009 91 V HN 0.166 8.315 8.190 -0.068 0.000 0.426 92 M N 8.589 128.198 119.600 0.014 0.000 2.022 92 M HA 0.568 nan 4.480 nan 0.000 0.298 92 M C -2.357 173.969 176.300 0.043 0.000 0.909 92 M CA -0.970 54.349 55.300 0.032 0.000 0.914 92 M CB 2.795 35.413 32.600 0.030 0.000 1.486 92 M HN 0.577 8.877 8.290 0.016 0.000 0.415 93 M N 7.974 127.606 119.600 0.054 0.000 2.113 93 M HA 0.508 nan 4.480 nan 0.000 0.352 93 M C -1.921 174.420 176.300 0.069 0.000 1.170 93 M CA -1.000 54.345 55.300 0.075 0.000 1.053 93 M CB 2.839 35.494 32.600 0.093 0.000 1.601 93 M HN 0.639 8.961 8.290 0.054 0.000 0.459 94 T N 9.075 123.665 114.554 0.060 0.000 2.743 94 T HA 0.568 nan 4.350 nan 0.000 0.293 94 T C -1.257 173.467 174.700 0.040 0.000 0.945 94 T CA -0.061 62.067 62.100 0.046 0.000 1.030 94 T CB -0.506 68.383 68.868 0.035 0.000 0.912 94 T HN 0.289 8.566 8.240 0.061 0.000 0.483 95 V N 1.012 120.946 119.914 0.034 0.000 2.864 95 V HA 0.863 nan 4.120 nan 0.000 0.314 95 V C -2.095 174.006 176.094 0.012 0.000 1.073 95 V CA -3.272 59.041 62.300 0.022 0.000 0.956 95 V CB 3.109 34.950 31.823 0.031 0.000 1.023 95 V HN 0.869 9.081 8.190 0.037 0.000 0.435 96 Q N 3.138 122.938 119.800 0.000 0.000 2.288 96 Q HA 0.333 nan 4.340 nan 0.000 0.258 96 Q C -1.139 174.864 176.000 0.005 0.000 0.957 96 Q CA 0.029 55.832 55.803 -0.001 0.000 0.919 96 Q CB 1.256 29.987 28.738 -0.011 0.000 1.185 96 Q HN 0.420 8.578 8.270 -0.009 0.106 0.408 97 T N 6.859 121.419 114.554 0.009 0.000 2.840 97 T HA 0.323 nan 4.350 nan 0.000 0.317 97 T C -2.265 172.443 174.700 0.013 0.000 1.401 97 T CA -0.205 61.903 62.100 0.013 0.000 1.028 97 T CB 2.320 71.197 68.868 0.015 0.000 1.317 97 T HN 0.134 8.379 8.240 0.010 0.000 0.495 98 D N 2.370 122.779 120.400 0.015 0.000 2.417 98 D HA 0.121 nan 4.640 nan 0.000 0.207 98 D C 0.256 176.566 176.300 0.016 0.000 1.075 98 D CA -0.594 53.414 54.000 0.014 0.000 0.851 98 D CB 0.700 41.507 40.800 0.012 0.000 0.976 98 D HN 0.091 8.472 8.370 0.018 0.000 0.505 99 V N 3.714 123.639 119.914 0.019 0.000 2.585 99 V HA 0.034 nan 4.120 nan 0.000 0.296 99 V C -1.649 174.455 176.094 0.017 0.000 1.035 99 V CA -1.923 60.389 62.300 0.019 0.000 1.084 99 V CB -0.676 31.158 31.823 0.018 0.000 0.953 99 V HN -0.617 7.527 8.190 0.019 0.057 0.483 100 P HA 0.075 nan 4.420 nan 0.000 0.271 100 P C 0.573 177.890 177.300 0.028 0.000 1.218 100 P CA -0.350 62.763 63.100 0.022 0.000 0.780 100 P CB 0.860 32.572 31.700 0.021 0.000 0.901 101 Q N 2.468 122.290 119.800 0.037 0.000 2.156 101 Q HA -0.451 nan 4.340 nan 0.000 0.211 101 Q C 1.117 177.161 176.000 0.072 0.000 0.995 101 Q CA 3.800 59.637 55.803 0.057 0.000 0.877 101 Q CB -0.123 28.648 28.738 0.055 0.000 0.920 101 Q HN 0.632 8.921 8.270 0.033 0.000 0.416 102 D N -6.362 114.070 120.400 0.054 0.000 2.324 102 D HA -0.084 nan 4.640 nan 0.000 0.235 102 D C 0.484 176.812 176.300 0.046 0.000 1.095 102 D CA 0.720 54.755 54.000 0.058 0.000 0.871 102 D CB -1.544 39.282 40.800 0.043 0.000 0.906 102 D HN 0.157 8.527 8.370 0.042 0.025 0.522 103 Q N -2.897 116.920 119.800 0.029 0.000 2.118 103 Q HA 0.164 nan 4.340 nan 0.000 0.219 103 Q C -0.535 175.449 176.000 -0.026 0.000 0.794 103 Q CA -1.113 54.697 55.803 0.011 0.000 1.035 103 Q CB 1.738 30.485 28.738 0.014 0.000 1.177 103 Q HN -0.151 7.955 8.270 0.029 0.181 0.478 104 I N 1.124 121.659 120.570 -0.058 0.000 2.529 104 I HA -0.156 nan 4.170 nan 0.000 0.284 104 I C -0.225 175.709 176.117 -0.305 0.000 1.082 104 I CA -0.488 60.696 61.300 -0.193 0.000 1.406 104 I CB -0.011 37.835 38.000 -0.256 0.000 1.405 104 I HN -0.916 7.287 8.210 -0.011 0.000 0.548 105 R N 7.305 127.632 120.500 -0.289 0.000 2.280 105 R HA 0.160 nan 4.340 nan 0.000 0.326 105 R C -1.312 174.835 176.300 -0.255 0.000 1.080 105 R CA -2.461 53.520 56.100 -0.197 0.000 1.002 105 R CB -1.179 29.049 30.300 -0.121 0.000 1.136 105 R HN -0.251 8.124 8.270 -0.250 -0.256 0.509 106 H N 2.145 121.233 119.070 0.032 0.000 2.610 106 H HA 0.035 nan 4.556 nan 0.000 0.336 106 H C -0.092 175.229 175.328 -0.011 0.000 1.087 106 H CA 0.524 56.580 56.048 0.013 0.000 1.405 106 H CB 0.703 30.539 29.762 0.123 0.000 1.460 106 H HN -0.017 8.237 8.280 -0.043 0.000 0.538 107 V N 5.229 125.084 119.914 -0.100 0.000 2.417 107 V HA 0.236 nan 4.120 nan 0.000 0.291 107 V C -1.636 174.242 176.094 -0.360 0.000 1.024 107 V CA -0.557 61.670 62.300 -0.122 0.000 0.861 107 V CB 1.544 33.298 31.823 -0.114 0.000 0.985 107 V HN 0.170 8.255 8.190 -0.174 0.000 0.436 108 Y N 5.332 125.643 120.300 0.018 0.000 2.326 108 Y HA 0.552 nan 4.550 nan 0.000 0.331 108 Y C -0.926 174.975 175.900 0.002 0.000 0.962 108 Y CA -0.810 57.297 58.100 0.010 0.000 1.167 108 Y CB 1.583 40.050 38.460 0.012 0.000 1.148 108 Y HN 0.057 8.439 8.280 0.170 0.000 0.463 109 L N 2.585 123.846 121.223 0.063 0.000 2.279 109 L HA 0.464 nan 4.340 nan 0.000 0.262 109 L C -0.088 176.807 176.870 0.041 0.000 1.019 109 L CA -1.063 53.801 54.840 0.039 0.000 0.823 109 L CB 3.667 45.722 42.059 -0.007 0.000 1.358 109 L HN 0.597 8.841 8.230 0.023 0.000 0.432 110 E N -2.267 117.949 120.200 0.027 0.000 3.304 110 E HA -0.475 nan 4.350 nan 0.000 0.365 110 E C 1.779 178.397 176.600 0.030 0.000 1.512 110 E CA 2.531 58.944 56.400 0.021 0.000 1.642 110 E CB -0.975 28.731 29.700 0.011 0.000 1.738 110 E HN 0.287 8.660 8.360 0.021 0.000 0.483 111 K N 0.646 121.062 120.400 0.026 0.000 2.365 111 K HA -0.134 nan 4.320 nan 0.000 0.199 111 K C 1.996 178.622 176.600 0.043 0.000 1.045 111 K CA 2.018 58.321 56.287 0.027 0.000 0.962 111 K CB 0.054 32.565 32.500 0.018 0.000 0.759 111 K HN -0.060 8.203 8.250 0.021 0.000 0.469 112 A N -0.641 122.219 122.820 0.067 0.000 2.248 112 A HA -0.008 nan 4.320 nan 0.000 0.210 112 A C 1.558 179.230 177.584 0.146 0.000 1.174 112 A CA 1.937 54.043 52.037 0.116 0.000 0.750 112 A CB -1.004 18.088 19.000 0.153 0.000 0.780 112 A HN -0.298 7.843 8.150 0.058 0.043 0.478 113 V N -4.624 115.351 119.914 0.101 0.000 2.688 113 V HA -0.349 nan 4.120 nan 0.000 0.256 113 V C 1.367 177.460 176.094 -0.001 0.000 1.084 113 V CA 3.150 65.495 62.300 0.075 0.000 1.103 113 V CB -1.148 30.703 31.823 0.047 0.000 0.688 113 V HN -0.441 7.735 8.190 0.078 0.060 0.480 114 V N 0.085 119.998 119.914 -0.002 0.000 3.186 114 V HA -0.232 nan 4.120 nan 0.000 0.270 114 V C 0.660 176.705 176.094 -0.080 0.000 1.149 114 V CA 2.167 64.448 62.300 -0.032 0.000 1.160 114 V CB -0.004 31.814 31.823 -0.009 0.000 0.758 114 V HN -0.451 7.711 8.190 0.023 0.041 0.516 115 L N 0.000 121.141 121.223 -0.137 0.000 2.949 115 L HA 0.000 nan 4.340 nan 0.000 0.249 115 L CA 0.000 54.694 54.840 -0.243 0.000 0.813 115 L CB 0.000 41.989 42.059 -0.117 0.000 0.961 115 L HN 0.000 8.073 8.230 -0.121 0.084 0.502