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_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 0.000 176.304 176.300 0.007 0.000 1.140 2 M CA 0.000 55.304 55.300 0.007 0.000 0.988 2 M CB 0.000 32.606 32.600 0.010 0.000 1.302 3 I N -3.353 117.223 120.570 0.010 0.000 2.608 3 I HA 0.816 nan 4.170 nan 0.000 0.295 3 I C -1.633 174.496 176.117 0.019 0.000 1.049 3 I CA -1.339 59.968 61.300 0.012 0.000 1.063 3 I CB 2.514 40.520 38.000 0.010 0.000 1.248 3 I HN 0.050 8.267 8.210 0.012 0.000 0.424 4 R N 2.936 123.449 120.500 0.022 0.000 2.807 4 R HA 0.429 nan 4.340 nan 0.000 0.276 4 R C -0.861 175.466 176.300 0.045 0.000 0.979 4 R CA -1.825 54.295 56.100 0.033 0.000 0.928 4 R CB 3.990 34.306 30.300 0.027 0.000 1.191 4 R HN 0.642 8.923 8.270 0.018 0.000 0.471 5 G N -0.045 108.798 108.800 0.070 0.000 2.372 5 G HA2 0.600 nan 3.960 nan 0.000 0.283 5 G HA3 0.600 nan 3.960 nan 0.000 0.283 5 G C -1.608 173.378 174.900 0.143 0.000 1.177 5 G CA -0.997 44.157 45.100 0.090 0.000 0.842 5 G HN 0.321 8.657 8.290 0.077 0.000 0.503 6 I N 1.976 122.613 120.570 0.112 0.000 2.474 6 I HA 0.346 nan 4.170 nan 0.000 0.294 6 I C -1.206 175.011 176.117 0.167 0.000 1.005 6 I CA -0.734 60.628 61.300 0.103 0.000 1.113 6 I CB 2.730 40.712 38.000 -0.030 0.000 1.289 6 I HN 0.407 8.667 8.210 0.083 0.000 0.436 7 R N 3.872 124.561 120.500 0.315 0.000 2.732 7 R HA 0.872 nan 4.340 nan 0.000 0.278 7 R C -1.105 175.139 176.300 -0.093 0.000 0.976 7 R CA -2.511 53.651 56.100 0.102 0.000 0.963 7 R CB 3.452 33.786 30.300 0.057 0.000 1.150 7 R HN 0.486 9.077 8.270 0.534 0.000 0.478 8 G N -2.594 106.128 108.800 -0.130 0.000 2.698 8 G HA2 0.785 nan 3.960 nan 0.000 0.293 8 G HA3 0.785 nan 3.960 nan 0.000 0.293 8 G C -3.201 171.664 174.900 -0.059 0.000 1.437 8 G CA -0.063 44.901 45.100 -0.227 0.000 0.852 8 G HN -0.244 8.027 8.290 -0.032 0.000 0.499 9 A N -0.712 122.109 122.820 0.001 0.000 2.574 9 A HA 0.961 nan 4.320 nan 0.000 0.297 9 A C -2.658 174.976 177.584 0.083 0.000 1.062 9 A CA -0.659 51.447 52.037 0.116 0.000 0.686 9 A CB 3.336 22.502 19.000 0.277 0.000 1.285 9 A HN -0.067 8.028 8.150 -0.092 0.000 0.403 10 T N -0.836 113.750 114.554 0.053 0.000 2.769 10 T HA 0.538 nan 4.350 nan 0.000 0.306 10 T C -2.649 172.064 174.700 0.022 0.000 1.400 10 T CA -0.859 61.261 62.100 0.033 0.000 1.007 10 T CB 2.828 71.700 68.868 0.007 0.000 1.392 10 T HN 0.071 8.339 8.240 0.046 0.000 0.500 11 T N -1.357 113.204 114.554 0.013 0.000 2.906 11 T HA 0.881 nan 4.350 nan 0.000 0.295 11 T C -1.429 173.269 174.700 -0.003 0.000 1.061 11 T CA -2.277 59.825 62.100 0.004 0.000 1.000 11 T CB 3.114 71.985 68.868 0.005 0.000 1.103 11 T HN -0.222 8.025 8.240 0.012 0.000 0.486 12 V N -4.574 115.334 119.914 -0.009 0.000 3.096 12 V HA 0.634 nan 4.120 nan 0.000 0.319 12 V C -0.532 175.557 176.094 -0.009 0.000 1.103 12 V CA -3.121 59.172 62.300 -0.011 0.000 1.016 12 V CB 2.059 33.872 31.823 -0.016 0.000 1.090 12 V HN 0.102 8.286 8.190 -0.011 0.000 0.449 13 E N 0.612 120.807 120.200 -0.008 0.000 2.166 13 E HA 0.024 nan 4.350 nan 0.000 0.192 13 E C -0.087 176.509 176.600 -0.007 0.000 0.967 13 E CA 1.240 57.636 56.400 -0.007 0.000 0.840 13 E CB 1.201 30.898 29.700 -0.005 0.000 0.795 13 E HN -0.126 8.463 8.360 -0.009 -0.234 0.470 14 R N -3.843 116.653 120.500 -0.008 0.000 2.808 14 R HA 0.198 nan 4.340 nan 0.000 0.272 14 R C -1.941 174.353 176.300 -0.009 0.000 0.995 14 R CA -1.119 54.977 56.100 -0.006 0.000 0.917 14 R CB 2.970 33.268 30.300 -0.004 0.000 1.217 14 R HN -0.649 7.616 8.270 -0.009 0.000 0.471 15 D N 1.809 122.206 120.400 -0.005 0.000 2.517 15 D HA -0.007 nan 4.640 nan 0.000 0.220 15 D C -1.354 174.943 176.300 -0.004 0.000 1.158 15 D CA 0.207 54.202 54.000 -0.008 0.000 0.992 15 D CB -0.890 39.914 40.800 0.008 0.000 1.058 15 D HN -0.053 8.317 8.370 0.001 0.000 0.516 16 T N 3.062 117.610 114.554 -0.010 0.000 2.906 16 T HA 0.247 nan 4.350 nan 0.000 0.295 16 T C 0.063 174.756 174.700 -0.012 0.000 1.075 16 T CA -1.935 60.160 62.100 -0.008 0.000 1.005 16 T CB 2.377 71.241 68.868 -0.006 0.000 1.136 16 T HN -0.598 7.605 8.240 -0.013 0.029 0.498 17 E N 4.642 124.836 120.200 -0.009 0.000 2.058 17 E HA -0.334 nan 4.350 nan 0.000 0.194 17 E C 1.127 177.724 176.600 -0.005 0.000 0.997 17 E CA 4.595 60.991 56.400 -0.007 0.000 0.801 17 E CB 0.079 29.779 29.700 -0.001 0.000 0.746 17 E HN 0.516 8.871 8.360 -0.007 0.000 0.450 18 E N -1.793 118.403 120.200 -0.006 0.000 2.072 18 E HA -0.316 nan 4.350 nan 0.000 0.191 18 E C 2.076 178.670 176.600 -0.009 0.000 0.985 18 E CA 3.086 59.482 56.400 -0.007 0.000 0.801 18 E CB -0.014 29.683 29.700 -0.006 0.000 0.750 18 E HN -0.527 7.830 8.360 -0.005 0.000 0.452 19 E N -0.159 120.035 120.200 -0.010 0.000 2.106 19 E HA -0.226 nan 4.350 nan 0.000 0.192 19 E C 2.470 179.061 176.600 -0.014 0.000 0.984 19 E CA 2.306 58.699 56.400 -0.012 0.000 0.806 19 E CB -0.351 29.342 29.700 -0.011 0.000 0.750 19 E HN -0.582 7.773 8.360 -0.009 0.000 0.458 20 I N 0.119 120.680 120.570 -0.015 0.000 2.202 20 I HA -0.462 nan 4.170 nan 0.000 0.242 20 I C 1.814 177.923 176.117 -0.013 0.000 1.091 20 I CA 4.237 65.527 61.300 -0.017 0.000 1.368 20 I CB 0.132 38.120 38.000 -0.021 0.000 1.058 20 I HN -0.103 8.098 8.210 -0.015 0.000 0.410 21 L N -1.731 119.486 121.223 -0.010 0.000 2.056 21 L HA -0.469 nan 4.340 nan 0.000 0.207 21 L C 2.054 178.911 176.870 -0.021 0.000 1.078 21 L CA 3.340 58.174 54.840 -0.011 0.000 0.749 21 L CB -0.748 41.307 42.059 -0.006 0.000 0.901 21 L HN 0.029 8.254 8.230 -0.008 0.000 0.433 22 Q N -0.370 119.418 119.800 -0.020 0.000 2.050 22 Q HA -0.388 nan 4.340 nan 0.000 0.202 22 Q C 2.394 178.377 176.000 -0.028 0.000 0.980 22 Q CA 3.668 59.457 55.803 -0.024 0.000 0.840 22 Q CB -0.110 28.617 28.738 -0.019 0.000 0.898 22 Q HN 0.382 8.643 8.270 -0.016 0.000 0.424 23 K N -1.811 118.575 120.400 -0.024 0.000 2.155 23 K HA -0.183 nan 4.320 nan 0.000 0.203 23 K C 2.762 179.343 176.600 -0.032 0.000 1.052 23 K CA 2.143 58.415 56.287 -0.025 0.000 0.948 23 K CB -0.497 31.993 32.500 -0.018 0.000 0.728 23 K HN -0.526 7.712 8.250 -0.020 0.000 0.448 24 T N 3.374 117.909 114.554 -0.031 0.000 2.777 24 T HA -0.225 nan 4.350 nan 0.000 0.266 24 T C 1.563 176.225 174.700 -0.064 0.000 1.040 24 T CA 5.028 67.104 62.100 -0.039 0.000 1.141 24 T CB -0.509 68.344 68.868 -0.026 0.000 0.868 24 T HN 0.195 8.419 8.240 -0.025 0.000 0.444 25 K N 1.405 121.765 120.400 -0.067 0.000 2.057 25 K HA -0.445 nan 4.320 nan 0.000 0.207 25 K C 1.839 178.378 176.600 -0.101 0.000 1.049 25 K CA 3.570 59.800 56.287 -0.095 0.000 0.931 25 K CB -0.173 32.281 32.500 -0.078 0.000 0.714 25 K HN 0.033 8.252 8.250 -0.051 0.000 0.440 26 Q N -1.694 118.063 119.800 -0.073 0.000 2.170 26 Q HA -0.312 nan 4.340 nan 0.000 0.203 26 Q C 2.880 178.834 176.000 -0.076 0.000 0.976 26 Q CA 2.925 58.688 55.803 -0.068 0.000 0.858 26 Q CB -0.101 28.609 28.738 -0.047 0.000 0.907 26 Q HN -0.337 7.898 8.270 -0.059 0.000 0.433 27 L N 0.307 121.484 121.223 -0.076 0.000 2.072 27 L HA -0.198 nan 4.340 nan 0.000 0.205 27 L C 1.116 177.918 176.870 -0.115 0.000 1.079 27 L CA 2.764 57.555 54.840 -0.083 0.000 0.752 27 L CB -0.246 41.773 42.059 -0.067 0.000 0.906 27 L HN -0.597 7.503 8.230 -0.068 0.089 0.436 28 L N -1.589 119.548 121.223 -0.143 0.000 2.027 28 L HA -0.505 nan 4.340 nan 0.000 0.206 28 L C 2.074 178.800 176.870 -0.239 0.000 1.074 28 L CA 3.657 58.369 54.840 -0.213 0.000 0.745 28 L CB -0.826 41.060 42.059 -0.288 0.000 0.898 28 L HN -0.109 8.043 8.230 -0.130 0.000 0.433 29 E N -0.801 119.273 120.200 -0.209 0.000 2.086 29 E HA -0.487 nan 4.350 nan 0.000 0.200 29 E C 2.362 178.888 176.600 -0.123 0.000 1.012 29 E CA 3.617 59.914 56.400 -0.171 0.000 0.812 29 E CB -0.411 29.214 29.700 -0.125 0.000 0.743 29 E HN 0.186 8.432 8.360 -0.191 0.000 0.453 30 K N -0.801 119.535 120.400 -0.107 0.000 2.057 30 K HA -0.212 nan 4.320 nan 0.000 0.207 30 K C 2.341 178.880 176.600 -0.103 0.000 1.049 30 K CA 2.290 58.524 56.287 -0.088 0.000 0.931 30 K CB -0.518 31.936 32.500 -0.078 0.000 0.714 30 K HN -0.735 7.450 8.250 -0.109 0.000 0.440 31 I N -0.070 120.429 120.570 -0.119 0.000 2.179 31 I HA -0.523 nan 4.170 nan 0.000 0.242 31 I C 1.951 178.007 176.117 -0.103 0.000 1.088 31 I CA 4.177 65.406 61.300 -0.118 0.000 1.357 31 I CB 0.012 37.945 38.000 -0.112 0.000 1.051 31 I HN -0.478 7.657 8.210 -0.126 0.000 0.409 32 I N -0.787 119.724 120.570 -0.097 0.000 2.163 32 I HA -0.700 nan 4.170 nan 0.000 0.243 32 I C 1.721 177.819 176.117 -0.033 0.000 1.085 32 I CA 4.530 65.812 61.300 -0.031 0.000 1.347 32 I CB -0.407 37.547 38.000 -0.077 0.000 1.044 32 I HN 0.178 8.305 8.210 -0.139 0.000 0.408 33 E N -0.572 119.598 120.200 -0.051 0.000 2.038 33 E HA -0.365 nan 4.350 nan 0.000 0.195 33 E C 2.663 179.182 176.600 -0.135 0.000 1.000 33 E CA 3.459 59.839 56.400 -0.033 0.000 0.803 33 E CB -0.276 29.408 29.700 -0.028 0.000 0.750 33 E HN -0.274 8.045 8.360 -0.067 0.000 0.448 34 E N -2.419 117.681 120.200 -0.167 0.000 2.118 34 E HA -0.269 nan 4.350 nan 0.000 0.195 34 E C 1.320 177.654 176.600 -0.444 0.000 0.992 34 E CA 2.340 58.600 56.400 -0.233 0.000 0.804 34 E CB 0.257 29.858 29.700 -0.165 0.000 0.741 34 E HN -0.155 8.130 8.360 -0.124 0.000 0.458 35 N N -5.080 113.385 118.700 -0.392 0.000 2.205 35 N HA 0.145 nan 4.740 nan 0.000 0.201 35 N C -0.309 175.005 175.510 -0.327 0.000 1.128 35 N CA 0.040 52.872 53.050 -0.363 0.000 0.867 35 N CB 1.701 40.086 38.487 -0.170 0.000 0.996 35 N HN -0.442 7.761 8.380 -0.258 0.023 0.503 36 H N -3.610 115.472 119.070 0.020 0.000 2.820 36 H HA -0.379 nan 4.556 nan 0.000 0.295 36 H C -0.678 174.688 175.328 0.063 0.000 1.187 36 H CA 0.731 56.800 56.048 0.035 0.000 1.144 36 H CB -2.887 26.887 29.762 0.021 0.000 1.354 36 H HN 0.194 8.053 8.280 -0.432 0.161 0.395 37 T N 0.868 115.503 114.554 0.134 0.000 2.930 37 T HA -0.115 nan 4.350 nan 0.000 0.306 37 T C -0.630 174.202 174.700 0.220 0.000 1.045 37 T CA 1.514 63.719 62.100 0.175 0.000 1.134 37 T CB 0.345 69.358 68.868 0.242 0.000 0.961 37 T HN -0.550 7.734 8.240 0.082 0.005 0.545 38 K N 3.669 124.129 120.400 0.100 0.000 2.182 38 K HA 0.482 nan 4.320 nan 0.000 0.262 38 K C 0.196 176.657 176.600 -0.233 0.000 0.957 38 K CA -3.504 52.790 56.287 0.012 0.000 0.842 38 K CB 0.114 32.607 32.500 -0.012 0.000 1.099 38 K HN 0.132 8.417 8.250 0.059 0.000 0.438 39 P HA -0.278 nan 4.420 nan 0.000 0.215 39 P C 1.199 178.161 177.300 -0.564 0.000 1.157 39 P CA 2.636 65.059 63.100 -1.129 0.000 0.874 39 P CB -0.100 30.905 31.700 -1.160 0.000 0.790 40 E N -2.450 117.569 120.200 -0.302 0.000 2.331 40 E HA -0.227 nan 4.350 nan 0.000 0.199 40 E C 1.001 177.515 176.600 -0.143 0.000 1.008 40 E CA 2.274 58.567 56.400 -0.178 0.000 0.843 40 E CB -1.588 28.045 29.700 -0.111 0.000 0.761 40 E HN 0.535 8.736 8.360 -0.266 0.000 0.507 41 D N -1.011 119.303 120.400 -0.144 0.000 2.339 41 D HA 0.140 nan 4.640 nan 0.000 0.217 41 D C -1.310 174.938 176.300 -0.086 0.000 1.050 41 D CA 0.232 54.180 54.000 -0.087 0.000 0.856 41 D CB 0.790 41.561 40.800 -0.047 0.000 0.922 41 D HN -0.248 7.848 8.370 -0.184 0.163 0.518 42 V N 0.647 120.474 119.914 -0.146 0.000 2.432 42 V HA 0.152 nan 4.120 nan 0.000 0.275 42 V C 0.697 176.752 176.094 -0.066 0.000 1.043 42 V CA 0.483 62.726 62.300 -0.095 0.000 0.925 42 V CB 0.461 32.194 31.823 -0.151 0.000 0.985 42 V HN -0.386 7.506 8.190 -0.225 0.163 0.466 43 V N 7.813 127.713 119.914 -0.024 0.000 2.323 43 V HA -0.116 nan 4.120 nan 0.000 0.244 43 V C -0.152 175.942 176.094 0.000 0.000 1.041 43 V CA 2.531 64.823 62.300 -0.013 0.000 1.025 43 V CB 0.387 32.210 31.823 -0.001 0.000 0.656 43 V HN 0.931 9.116 8.190 -0.009 0.000 0.451 44 Q N -8.049 111.764 119.800 0.020 0.000 2.943 44 Q HA 0.326 nan 4.340 nan 0.000 0.305 44 Q C -2.703 173.334 176.000 0.062 0.000 0.873 44 Q CA -0.566 55.259 55.803 0.037 0.000 0.773 44 Q CB 2.928 31.682 28.738 0.027 0.000 1.501 44 Q HN -0.793 7.493 8.270 0.026 0.000 0.442 45 M N -0.391 119.251 119.600 0.070 0.000 2.433 45 M HA 0.725 nan 4.480 nan 0.000 0.290 45 M C -2.675 173.659 176.300 0.058 0.000 1.173 45 M CA -0.509 54.838 55.300 0.079 0.000 0.905 45 M CB 4.464 37.135 32.600 0.118 0.000 1.692 45 M HN 0.261 8.588 8.290 0.061 0.000 0.462 46 L N 2.324 123.578 121.223 0.051 0.000 2.346 46 L HA 0.797 nan 4.340 nan 0.000 0.276 46 L C -1.866 175.031 176.870 0.044 0.000 1.006 46 L CA -1.051 53.815 54.840 0.043 0.000 0.817 46 L CB 3.106 45.189 42.059 0.039 0.000 1.272 46 L HN 0.590 8.853 8.230 0.054 0.000 0.421 47 L N 2.052 123.303 121.223 0.046 0.000 2.381 47 L HA 0.637 nan 4.340 nan 0.000 0.274 47 L C -1.849 175.051 176.870 0.050 0.000 0.988 47 L CA -0.802 54.065 54.840 0.046 0.000 0.824 47 L CB 2.633 44.723 42.059 0.051 0.000 1.263 47 L HN 0.390 8.649 8.230 0.048 0.000 0.410 48 S N 2.408 118.132 115.700 0.039 0.000 2.689 48 S HA 0.906 nan 4.470 nan 0.000 0.306 48 S C -1.617 172.994 174.600 0.019 0.000 1.104 48 S CA -2.162 56.059 58.200 0.034 0.000 0.973 48 S CB 2.944 66.160 63.200 0.028 0.000 1.121 48 S HN 0.509 8.839 8.310 0.033 0.000 0.523 49 A N -1.284 121.538 122.820 0.003 0.000 2.549 49 A HA 0.666 nan 4.320 nan 0.000 0.297 49 A C -1.510 176.048 177.584 -0.044 0.000 1.061 49 A CA -0.754 51.267 52.037 -0.027 0.000 0.690 49 A CB 3.276 22.245 19.000 -0.052 0.000 1.287 49 A HN -0.194 7.960 8.150 0.007 0.000 0.402 50 T N -1.038 113.484 114.554 -0.053 0.000 2.898 50 T HA 0.304 nan 4.350 nan 0.000 0.301 50 T C -0.546 174.092 174.700 -0.105 0.000 1.049 50 T CA -2.298 59.768 62.100 -0.057 0.000 1.095 50 T CB -1.161 67.682 68.868 -0.043 0.000 0.976 50 T HN 0.099 8.308 8.240 -0.052 0.000 0.539 51 P HA 0.086 nan 4.420 nan 0.000 0.239 51 P C -0.773 176.424 177.300 -0.172 0.000 1.184 51 P CA 1.257 64.290 63.100 -0.112 0.000 0.760 51 P CB -0.191 31.499 31.700 -0.016 0.000 0.884 52 D N -4.216 116.095 120.400 -0.148 0.000 2.340 52 D HA -0.133 nan 4.640 nan 0.000 0.220 52 D C -0.601 175.553 176.300 -0.243 0.000 1.039 52 D CA -0.180 53.754 54.000 -0.111 0.000 0.866 52 D CB -0.954 39.823 40.800 -0.039 0.000 0.913 52 D HN 0.114 8.331 8.370 -0.112 0.086 0.523 53 L N -0.333 120.633 121.223 -0.428 0.000 2.325 53 L HA 0.240 nan 4.340 nan 0.000 0.281 53 L C -0.554 175.967 176.870 -0.582 0.000 1.004 53 L CA -0.614 54.012 54.840 -0.356 0.000 0.823 53 L CB 2.193 44.136 42.059 -0.193 0.000 1.236 53 L HN -0.296 7.621 8.230 -0.428 0.056 0.415 54 H N 3.356 122.376 119.070 -0.085 0.000 3.398 54 H HA 0.149 nan 4.556 nan 0.000 0.260 54 H C 0.128 175.373 175.328 -0.139 0.000 1.189 54 H CA 0.339 56.317 56.048 -0.118 0.000 1.145 54 H CB 1.191 30.901 29.762 -0.086 0.000 1.599 54 H HN 0.396 9.117 8.280 -0.093 -0.496 0.615 55 A N 0.225 123.026 122.820 -0.031 0.000 1.970 55 A HA -0.106 nan 4.320 nan 0.000 0.216 55 A C -1.219 176.316 177.584 -0.082 0.000 1.170 55 A CA 1.581 53.595 52.037 -0.039 0.000 0.645 55 A CB 0.923 19.909 19.000 -0.023 0.000 0.816 55 A HN -0.286 7.967 8.150 -0.055 -0.136 0.447 56 V N -4.530 115.308 119.914 -0.126 0.000 3.264 56 V HA 0.161 nan 4.120 nan 0.000 0.294 56 V C -2.063 173.928 176.094 -0.171 0.000 1.429 56 V CA -1.237 60.990 62.300 -0.122 0.000 1.053 56 V CB 2.333 34.151 31.823 -0.008 0.000 1.128 56 V HN -0.810 7.300 8.190 -0.133 0.000 0.452 57 F N 2.460 122.414 119.950 0.006 0.000 2.529 57 F HA 0.264 nan 4.527 nan 0.000 0.365 57 F C 0.034 175.831 175.800 -0.004 0.000 1.102 57 F CA -1.845 56.156 58.000 0.002 0.000 1.271 57 F CB -0.601 38.403 39.000 0.007 0.000 1.120 57 F HN 0.045 8.415 8.300 0.117 0.000 0.579 58 P HA -0.275 nan 4.420 nan 0.000 0.216 58 P C 0.111 177.459 177.300 0.079 0.000 1.150 58 P CA 2.235 65.386 63.100 0.084 0.000 0.837 58 P CB 0.026 31.759 31.700 0.056 0.000 0.786 59 A N -3.524 119.359 122.820 0.105 0.000 2.148 59 A HA -0.335 nan 4.320 nan 0.000 0.222 59 A C 1.335 178.948 177.584 0.049 0.000 1.161 59 A CA 2.673 54.748 52.037 0.063 0.000 0.662 59 A CB -0.810 18.212 19.000 0.036 0.000 0.799 59 A HN -0.345 7.894 8.150 0.148 0.000 0.466 60 K N -2.604 117.839 120.400 0.071 0.000 2.296 60 K HA -0.203 nan 4.320 nan 0.000 0.200 60 K C 1.580 178.194 176.600 0.023 0.000 1.048 60 K CA 2.060 58.377 56.287 0.050 0.000 0.966 60 K CB -0.012 32.532 32.500 0.075 0.000 0.754 60 K HN -0.717 7.542 8.250 0.110 0.057 0.466 61 A N -1.869 120.959 122.820 0.014 0.000 2.066 61 A HA -0.046 nan 4.320 nan 0.000 0.218 61 A C 1.298 178.859 177.584 -0.038 0.000 1.157 61 A CA 2.313 54.340 52.037 -0.017 0.000 0.670 61 A CB -0.317 18.667 19.000 -0.027 0.000 0.804 61 A HN -0.200 7.842 8.150 0.027 0.124 0.453 62 V N -2.533 117.370 119.914 -0.019 0.000 2.515 62 V HA -0.307 nan 4.120 nan 0.000 0.250 62 V C 2.599 178.704 176.094 0.019 0.000 1.058 62 V CA 3.009 65.302 62.300 -0.012 0.000 1.064 62 V CB -0.665 31.187 31.823 0.049 0.000 0.675 62 V HN -0.584 7.449 8.190 0.003 0.159 0.461 63 R N -1.099 119.409 120.500 0.013 0.000 2.120 63 R HA -0.275 nan 4.340 nan 0.000 0.234 63 R C 1.209 177.508 176.300 -0.001 0.000 1.123 63 R CA 2.905 59.009 56.100 0.007 0.000 0.975 63 R CB -0.349 29.949 30.300 -0.004 0.000 0.866 63 R HN -0.599 7.677 8.270 0.010 0.000 0.446 64 E N -2.856 117.334 120.200 -0.017 0.000 2.209 64 E HA -0.242 nan 4.350 nan 0.000 0.196 64 E C 0.133 176.715 176.600 -0.030 0.000 0.993 64 E CA 1.430 57.815 56.400 -0.026 0.000 0.819 64 E CB -0.044 29.632 29.700 -0.039 0.000 0.745 64 E HN -0.413 7.908 8.360 -0.021 0.027 0.477 65 L N 0.721 121.915 121.223 -0.049 0.000 2.385 65 L HA -0.023 nan 4.340 nan 0.000 0.281 65 L C -0.135 176.787 176.870 0.088 0.000 1.106 65 L CA -0.591 54.207 54.840 -0.070 0.000 0.856 65 L CB -0.269 41.584 42.059 -0.343 0.000 1.186 65 L HN -0.844 7.205 8.230 -0.044 0.154 0.453 66 S N 5.788 121.533 115.700 0.076 0.000 2.626 66 S HA -0.318 nan 4.470 nan 0.000 0.303 66 S C 0.414 175.135 174.600 0.200 0.000 1.256 66 S CA 2.778 61.039 58.200 0.102 0.000 1.069 66 S CB -0.157 63.085 63.200 0.071 0.000 0.807 66 S HN 0.514 8.842 8.310 0.029 0.000 0.500 67 G N 2.324 111.205 108.800 0.136 0.000 2.199 67 G HA2 -0.253 nan 3.960 nan 0.000 0.254 67 G HA3 -0.253 nan 3.960 nan 0.000 0.254 67 G C 0.360 175.308 174.900 0.080 0.000 0.982 67 G CA 0.229 45.398 45.100 0.115 0.000 0.632 67 G HN 0.053 8.533 8.290 0.073 -0.146 0.529 68 W N 0.265 121.535 121.300 -0.050 0.000 3.223 68 W HA 0.186 nan 4.660 nan 0.000 0.389 68 W C 0.622 177.076 176.519 -0.108 0.000 1.118 68 W CA -0.609 56.709 57.345 -0.045 0.000 1.902 68 W CB -0.268 29.174 29.460 -0.030 0.000 1.094 68 W HN -0.054 8.281 8.180 0.370 0.067 0.666 69 Q N -0.086 119.646 119.800 -0.113 0.000 2.436 69 Q HA -0.254 nan 4.340 nan 0.000 0.209 69 Q C -0.452 175.279 176.000 -0.448 0.000 0.965 69 Q CA 2.115 57.731 55.803 -0.312 0.000 0.910 69 Q CB -1.578 26.869 28.738 -0.485 0.000 0.980 69 Q HN 0.371 8.485 8.270 -0.117 0.086 0.491 70 Y N -3.147 117.150 120.300 -0.005 0.000 2.467 70 Y HA 0.121 nan 4.550 nan 0.000 0.250 70 Y C -0.627 175.250 175.900 -0.038 0.000 1.155 70 Y CA -1.281 56.804 58.100 -0.026 0.000 1.249 70 Y CB 0.428 38.860 38.460 -0.048 0.000 1.146 70 Y HN -0.406 7.739 8.280 -0.168 0.034 0.524 71 V N 4.369 124.316 119.914 0.055 0.000 2.485 71 V HA 0.038 nan 4.120 nan 0.000 0.287 71 V C -1.600 174.534 176.094 0.065 0.000 1.022 71 V CA -1.770 60.547 62.300 0.029 0.000 1.067 71 V CB -0.765 31.079 31.823 0.036 0.000 0.967 71 V HN -0.589 7.463 8.190 0.033 0.158 0.479 72 P HA 0.185 nan 4.420 nan 0.000 0.282 72 P C -1.837 175.490 177.300 0.045 0.000 1.262 72 P CA -0.190 62.934 63.100 0.040 0.000 0.773 72 P CB 0.296 32.012 31.700 0.027 0.000 0.879 73 V N -5.313 114.622 119.914 0.035 0.000 2.841 73 V HA 0.665 nan 4.120 nan 0.000 0.310 73 V C -1.300 174.796 176.094 0.003 0.000 1.090 73 V CA -2.199 60.122 62.300 0.035 0.000 0.930 73 V CB 3.122 34.975 31.823 0.051 0.000 1.014 73 V HN -0.046 8.157 8.190 0.021 0.000 0.425 74 T N 3.277 117.835 114.554 0.007 0.000 2.889 74 T HA 0.389 nan 4.350 nan 0.000 0.315 74 T C -2.027 172.685 174.700 0.019 0.000 1.291 74 T CA -0.268 61.822 62.100 -0.015 0.000 1.028 74 T CB 2.406 71.260 68.868 -0.023 0.000 1.235 74 T HN 0.239 8.493 8.240 0.023 0.000 0.491 75 C N 4.733 124.052 119.300 0.032 0.000 2.351 75 C HA 0.823 nan 4.460 nan 0.000 0.359 75 C C -0.775 174.270 174.990 0.092 0.000 1.193 75 C CA -1.545 57.530 59.018 0.096 0.000 2.270 75 C CB 1.114 28.987 27.740 0.221 0.000 2.369 75 C HN 0.339 8.561 8.230 -0.013 0.000 0.553 76 M N -0.171 119.480 119.600 0.085 0.000 2.664 76 M HA 0.463 nan 4.480 nan 0.000 0.279 76 M C -2.391 173.944 176.300 0.058 0.000 1.275 76 M CA -1.158 54.183 55.300 0.067 0.000 0.829 76 M CB 2.478 35.105 32.600 0.046 0.000 1.727 76 M HN 0.661 9.000 8.290 0.082 0.000 0.459 77 Q N -0.764 119.063 119.800 0.044 0.000 2.241 77 Q HA 0.136 nan 4.340 nan 0.000 0.254 77 Q C -0.860 175.149 176.000 0.016 0.000 0.917 77 Q CA -0.582 55.236 55.803 0.024 0.000 0.919 77 Q CB 1.670 30.421 28.738 0.022 0.000 1.237 77 Q HN 0.060 8.357 8.270 0.046 0.000 0.434 78 E N 5.819 126.023 120.200 0.006 0.000 2.366 78 E HA -0.018 nan 4.350 nan 0.000 0.266 78 E C -0.561 176.041 176.600 0.003 0.000 1.051 78 E CA -0.614 55.789 56.400 0.005 0.000 0.884 78 E CB 1.408 31.108 29.700 0.001 0.000 1.006 78 E HN 0.257 8.615 8.360 -0.004 0.000 0.417 79 M N 1.436 121.039 119.600 0.005 0.000 2.238 79 M HA 0.018 nan 4.480 nan 0.000 0.347 79 M C -0.374 175.927 176.300 0.000 0.000 1.173 79 M CA 0.310 55.612 55.300 0.004 0.000 1.147 79 M CB 0.738 33.340 32.600 0.005 0.000 1.547 79 M HN -0.201 8.093 8.290 0.006 0.000 0.455 80 D N 2.983 123.384 120.400 0.001 0.000 2.336 80 D HA 0.016 nan 4.640 nan 0.000 0.249 80 D C -0.376 175.923 176.300 -0.001 0.000 1.213 80 D CA -0.153 53.846 54.000 -0.001 0.000 0.870 80 D CB 0.271 41.072 40.800 0.002 0.000 1.076 80 D HN 0.079 8.451 8.370 0.004 0.000 0.483 81 V N 4.972 124.884 119.914 -0.004 0.000 2.581 81 V HA 0.135 nan 4.120 nan 0.000 0.303 81 V C 0.498 176.589 176.094 -0.006 0.000 1.041 81 V CA -1.048 61.249 62.300 -0.005 0.000 0.907 81 V CB 3.231 35.050 31.823 -0.007 0.000 0.994 81 V HN 0.171 8.358 8.190 -0.005 0.000 0.442 82 T N 7.106 121.656 114.554 -0.005 0.000 2.853 82 T HA 0.016 nan 4.350 nan 0.000 0.298 82 T C 0.770 175.466 174.700 -0.008 0.000 0.978 82 T CA 1.793 63.889 62.100 -0.006 0.000 1.152 82 T CB 0.020 68.885 68.868 -0.005 0.000 0.914 82 T HN 0.428 8.665 8.240 -0.005 0.000 0.539 83 G N 5.656 114.451 108.800 -0.008 0.000 2.184 83 G HA2 -0.290 nan 3.960 nan 0.000 0.264 83 G HA3 -0.290 nan 3.960 nan 0.000 0.264 83 G C -0.016 174.876 174.900 -0.013 0.000 0.975 83 G CA -0.440 44.653 45.100 -0.010 0.000 0.642 83 G HN 0.282 8.567 8.290 -0.007 0.000 0.536 84 G N -0.060 108.733 108.800 -0.012 0.000 2.594 84 G HA2 -0.131 nan 3.960 nan 0.000 0.243 84 G HA3 -0.131 nan 3.960 nan 0.000 0.243 84 G C -0.394 174.498 174.900 -0.012 0.000 1.229 84 G CA -0.443 44.649 45.100 -0.013 0.000 0.843 84 G HN -0.547 7.580 8.290 -0.010 0.157 0.578 85 L N 0.974 122.189 121.223 -0.013 0.000 2.513 85 L HA -0.077 nan 4.340 nan 0.000 0.272 85 L C -0.235 176.629 176.870 -0.010 0.000 1.187 85 L CA 0.335 55.168 54.840 -0.011 0.000 0.895 85 L CB 0.685 42.739 42.059 -0.009 0.000 1.147 85 L HN -0.068 8.154 8.230 -0.015 0.000 0.483 86 K N 2.922 123.316 120.400 -0.010 0.000 2.107 86 K HA 0.048 nan 4.320 nan 0.000 0.251 86 K C -0.169 176.422 176.600 -0.015 0.000 1.012 86 K CA -1.271 55.008 56.287 -0.013 0.000 0.920 86 K CB 0.477 32.971 32.500 -0.011 0.000 1.033 86 K HN -0.052 8.192 8.250 -0.009 0.000 0.478 87 K N -3.549 116.837 120.400 -0.024 0.000 3.177 87 K HA -0.491 nan 4.320 nan 0.000 0.266 87 K C -0.880 175.708 176.600 -0.021 0.000 0.937 87 K CA 0.670 56.940 56.287 -0.028 0.000 0.702 87 K CB -2.311 30.177 32.500 -0.021 0.000 1.365 87 K HN 0.104 8.816 8.250 -0.028 -0.479 0.466 88 C N -2.435 116.854 119.300 -0.018 0.000 2.355 88 C HA 0.753 nan 4.460 nan 0.000 0.332 88 C C -0.765 174.222 174.990 -0.004 0.000 1.255 88 C CA -1.945 57.070 59.018 -0.004 0.000 1.792 88 C CB 1.506 29.248 27.740 0.004 0.000 2.300 88 C HN -0.068 8.147 8.230 -0.024 0.000 0.515 89 I N 8.612 129.185 120.570 0.005 0.000 2.389 89 I HA 0.431 nan 4.170 nan 0.000 0.288 89 I C -1.916 174.213 176.117 0.020 0.000 0.999 89 I CA -0.700 60.604 61.300 0.006 0.000 1.129 89 I CB 1.988 39.987 38.000 -0.001 0.000 1.288 89 I HN 0.932 9.148 8.210 0.011 0.000 0.444 90 R N 5.910 126.425 120.500 0.025 0.000 2.778 90 R HA 0.821 nan 4.340 nan 0.000 0.277 90 R C -2.040 174.276 176.300 0.027 0.000 0.977 90 R CA -1.629 54.494 56.100 0.037 0.000 0.950 90 R CB 3.396 33.727 30.300 0.051 0.000 1.165 90 R HN -0.072 8.211 8.270 0.022 0.000 0.474 91 V N 0.129 120.056 119.914 0.022 0.000 2.789 91 V HA 0.852 nan 4.120 nan 0.000 0.311 91 V C -2.484 173.628 176.094 0.031 0.000 1.073 91 V CA -2.652 59.660 62.300 0.021 0.000 0.921 91 V CB 3.845 35.669 31.823 0.002 0.000 1.009 91 V HN 0.517 8.628 8.190 0.022 0.093 0.426 92 M N 7.676 127.301 119.600 0.041 0.000 2.046 92 M HA 0.644 nan 4.480 nan 0.000 0.309 92 M C -2.470 173.864 176.300 0.057 0.000 0.935 92 M CA -1.293 54.038 55.300 0.051 0.000 0.915 92 M CB 2.780 35.408 32.600 0.047 0.000 1.474 92 M HN 0.530 8.845 8.290 0.041 0.000 0.415 93 M N 7.978 127.616 119.600 0.064 0.000 2.205 93 M HA 0.598 nan 4.480 nan 0.000 0.344 93 M C -1.981 174.360 176.300 0.069 0.000 1.085 93 M CA -1.217 54.130 55.300 0.080 0.000 1.001 93 M CB 3.429 36.085 32.600 0.094 0.000 1.626 93 M HN 0.710 9.039 8.290 0.064 0.000 0.442 94 T N 8.914 123.504 114.554 0.061 0.000 2.743 94 T HA 0.631 nan 4.350 nan 0.000 0.292 94 T C -1.410 173.311 174.700 0.035 0.000 0.972 94 T CA -0.325 61.801 62.100 0.044 0.000 0.967 94 T CB -0.364 68.525 68.868 0.035 0.000 0.926 94 T HN 0.436 8.714 8.240 0.063 0.000 0.459 95 V N 0.709 120.640 119.914 0.029 0.000 2.960 95 V HA 0.889 nan 4.120 nan 0.000 0.315 95 V C -2.009 174.089 176.094 0.007 0.000 1.087 95 V CA -3.364 58.946 62.300 0.017 0.000 0.982 95 V CB 2.912 34.751 31.823 0.026 0.000 1.039 95 V HN 0.846 9.054 8.190 0.030 0.000 0.437 96 Q N 1.702 121.500 119.800 -0.003 0.000 2.295 96 Q HA 0.265 nan 4.340 nan 0.000 0.259 96 Q C -1.285 174.716 176.000 0.002 0.000 0.976 96 Q CA 0.316 56.117 55.803 -0.003 0.000 0.923 96 Q CB 1.086 29.816 28.738 -0.012 0.000 1.185 96 Q HN 0.269 8.423 8.270 -0.011 0.109 0.410 97 T N 7.706 122.263 114.554 0.005 0.000 2.830 97 T HA 0.239 nan 4.350 nan 0.000 0.322 97 T C -2.151 172.554 174.700 0.008 0.000 1.501 97 T CA -0.277 61.828 62.100 0.008 0.000 1.036 97 T CB 1.587 70.459 68.868 0.007 0.000 1.379 97 T HN 0.171 8.414 8.240 0.005 0.000 0.493 98 D N 1.475 121.881 120.400 0.010 0.000 2.388 98 D HA 0.071 nan 4.640 nan 0.000 0.208 98 D C 0.725 177.032 176.300 0.011 0.000 1.035 98 D CA 0.263 54.269 54.000 0.010 0.000 0.875 98 D CB 0.828 41.634 40.800 0.011 0.000 0.984 98 D HN 0.219 8.596 8.370 0.013 0.000 0.508 99 V N 3.446 123.366 119.914 0.011 0.000 2.599 99 V HA -0.047 nan 4.120 nan 0.000 0.300 99 V C -1.525 174.574 176.094 0.007 0.000 1.034 99 V CA -1.459 60.847 62.300 0.009 0.000 1.115 99 V CB -0.978 30.846 31.823 0.003 0.000 0.934 99 V HN -0.677 7.520 8.190 0.011 0.000 0.485 100 P HA -0.010 nan 4.420 nan 0.000 0.269 100 P C 0.218 177.529 177.300 0.019 0.000 1.211 100 P CA 0.158 63.267 63.100 0.016 0.000 0.781 100 P CB 0.774 32.484 31.700 0.017 0.000 0.877 101 Q N 1.764 121.583 119.800 0.031 0.000 2.135 101 Q HA -0.378 nan 4.340 nan 0.000 0.204 101 Q C 1.177 177.218 176.000 0.068 0.000 0.981 101 Q CA 3.669 59.504 55.803 0.053 0.000 0.856 101 Q CB -0.153 28.617 28.738 0.054 0.000 0.902 101 Q HN 0.551 8.838 8.270 0.029 0.000 0.425 102 D N -5.194 115.237 120.400 0.052 0.000 2.363 102 D HA -0.122 nan 4.640 nan 0.000 0.220 102 D C 0.928 177.256 176.300 0.046 0.000 0.994 102 D CA 1.796 55.831 54.000 0.058 0.000 0.890 102 D CB -1.081 39.744 40.800 0.043 0.000 0.906 102 D HN 0.201 8.595 8.370 0.040 0.000 0.530 103 Q N -1.631 118.183 119.800 0.024 0.000 2.396 103 Q HA 0.071 nan 4.340 nan 0.000 0.209 103 Q C 0.281 176.260 176.000 -0.035 0.000 0.906 103 Q CA 0.011 55.816 55.803 0.004 0.000 0.927 103 Q CB 1.800 30.541 28.738 0.005 0.000 1.069 103 Q HN -0.503 7.586 8.270 0.022 0.195 0.523 104 I N -0.466 120.059 120.570 -0.074 0.000 2.775 104 I HA -0.210 nan 4.170 nan 0.000 0.290 104 I C -0.114 175.811 176.117 -0.321 0.000 1.203 104 I CA 0.096 61.269 61.300 -0.212 0.000 1.433 104 I CB -0.215 37.620 38.000 -0.275 0.000 1.354 104 I HN -0.891 7.300 8.210 -0.032 0.000 0.579 105 R N 7.624 127.947 120.500 -0.295 0.000 2.230 105 R HA 0.107 nan 4.340 nan 0.000 0.337 105 R C -1.372 174.771 176.300 -0.262 0.000 1.063 105 R CA -1.209 54.760 56.100 -0.219 0.000 0.935 105 R CB 0.331 30.547 30.300 -0.141 0.000 1.121 105 R HN 0.003 8.425 8.270 -0.262 -0.309 0.486 106 H N 3.011 122.029 119.070 -0.088 0.000 2.646 106 H HA 0.018 nan 4.556 nan 0.000 0.325 106 H C -0.307 174.797 175.328 -0.374 0.000 1.075 106 H CA 0.596 56.519 56.048 -0.208 0.000 1.421 106 H CB 0.953 30.663 29.762 -0.086 0.000 1.461 106 H HN 0.028 8.312 8.280 0.008 0.000 0.525 107 V N 6.660 126.308 119.914 -0.443 0.000 2.334 107 V HA 0.238 nan 4.120 nan 0.000 0.281 107 V C -1.676 174.074 176.094 -0.573 0.000 1.016 107 V CA -0.535 61.535 62.300 -0.384 0.000 0.832 107 V CB 0.697 32.391 31.823 -0.214 0.000 0.999 107 V HN 0.231 8.165 8.190 -0.426 0.000 0.439 108 Y N 5.863 126.173 120.300 0.017 0.000 2.341 108 Y HA 0.639 nan 4.550 nan 0.000 0.338 108 Y C -0.770 175.130 175.900 -0.001 0.000 0.965 108 Y CA -1.227 56.877 58.100 0.007 0.000 1.108 108 Y CB 1.878 40.341 38.460 0.006 0.000 1.180 108 Y HN 0.093 8.363 8.280 -0.016 0.000 0.458 109 L N 1.680 122.968 121.223 0.109 0.000 2.277 109 L HA 0.334 nan 4.340 nan 0.000 0.254 109 L C -0.459 176.441 176.870 0.049 0.000 1.044 109 L CA -1.459 53.415 54.840 0.057 0.000 0.842 109 L CB 3.133 45.201 42.059 0.015 0.000 1.422 109 L HN 0.823 9.014 8.230 0.111 0.106 0.422 110 E N -2.418 117.800 120.200 0.029 0.000 3.229 110 E HA -0.500 nan 4.350 nan 0.000 0.354 110 E C 1.708 178.321 176.600 0.022 0.000 1.487 110 E CA 2.477 58.889 56.400 0.019 0.000 1.617 110 E CB -1.146 28.562 29.700 0.012 0.000 1.768 110 E HN 0.295 8.669 8.360 0.024 0.000 0.497 111 K N 0.608 121.018 120.400 0.016 0.000 2.365 111 K HA -0.149 nan 4.320 nan 0.000 0.199 111 K C 1.956 178.565 176.600 0.015 0.000 1.045 111 K CA 1.935 58.229 56.287 0.011 0.000 0.962 111 K CB 0.101 32.604 32.500 0.004 0.000 0.759 111 K HN -0.087 8.171 8.250 0.014 0.000 0.469 112 A N -0.929 121.912 122.820 0.035 0.000 2.235 112 A HA 0.044 nan 4.320 nan 0.000 0.208 112 A C 1.044 178.663 177.584 0.059 0.000 1.172 112 A CA 1.381 53.448 52.037 0.049 0.000 0.786 112 A CB -0.773 18.292 19.000 0.108 0.000 0.804 112 A HN -0.337 7.794 8.150 0.040 0.042 0.479 113 V N -8.037 111.908 119.914 0.053 0.000 3.078 113 V HA -0.117 nan 4.120 nan 0.000 0.265 113 V C 1.768 177.863 176.094 0.002 0.000 1.122 113 V CA 1.868 64.202 62.300 0.055 0.000 1.141 113 V CB -1.062 30.787 31.823 0.043 0.000 0.735 113 V HN -0.619 7.527 8.190 0.042 0.070 0.498 114 V N 1.437 121.336 119.914 -0.026 0.000 3.519 114 V HA -0.151 nan 4.120 nan 0.000 0.272 114 V C -0.454 175.574 176.094 -0.111 0.000 1.238 114 V CA 1.652 63.920 62.300 -0.053 0.000 1.194 114 V CB -1.541 30.257 31.823 -0.042 0.000 0.923 114 V HN -0.354 7.762 8.190 -0.014 0.065 0.517 115 L N 0.000 121.113 121.223 -0.183 0.000 2.949 115 L HA 0.000 nan 4.340 nan 0.000 0.249 115 L CA 0.000 54.628 54.840 -0.354 0.000 0.813 115 L CB 0.000 41.623 42.059 -0.726 0.000 0.961 115 L HN 0.000 8.054 8.230 -0.132 0.096 0.502