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 2cht_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 0.010 0.000 0.988 2 M CB 0.000 32.608 32.600 0.013 0.000 1.302 3 I N -2.889 117.688 120.570 0.012 0.000 2.562 3 I HA 0.785 nan 4.170 nan 0.000 0.301 3 I C -1.711 174.419 176.117 0.022 0.000 1.003 3 I CA -1.211 60.098 61.300 0.015 0.000 1.127 3 I CB 2.763 40.771 38.000 0.012 0.000 1.304 3 I HN 0.030 8.248 8.210 0.014 0.000 0.446 4 R N 2.054 122.571 120.500 0.028 0.000 2.799 4 R HA 0.342 nan 4.340 nan 0.000 0.270 4 R C -1.367 174.965 176.300 0.054 0.000 1.010 4 R CA -2.105 54.020 56.100 0.041 0.000 0.916 4 R CB 4.561 34.885 30.300 0.038 0.000 1.228 4 R HN 0.941 9.125 8.270 0.026 0.102 0.469 5 G N -0.495 108.353 108.800 0.080 0.000 2.389 5 G HA2 0.737 nan 3.960 nan 0.000 0.317 5 G HA3 0.737 nan 3.960 nan 0.000 0.317 5 G C -1.677 173.324 174.900 0.168 0.000 1.137 5 G CA -1.341 43.818 45.100 0.098 0.000 0.870 5 G HN 0.240 8.581 8.290 0.085 0.000 0.496 6 I N 1.783 122.441 120.570 0.146 0.000 2.390 6 I HA 0.258 nan 4.170 nan 0.000 0.283 6 I C -0.631 175.603 176.117 0.194 0.000 1.016 6 I CA -0.974 60.447 61.300 0.202 0.000 1.151 6 I CB 0.993 39.020 38.000 0.045 0.000 1.293 6 I HN 0.696 8.857 8.210 0.102 0.110 0.458 7 R N 7.403 128.069 120.500 0.276 0.000 2.590 7 R HA 0.213 nan 4.340 nan 0.000 0.274 7 R C -0.563 175.661 176.300 -0.126 0.000 1.061 7 R CA -1.179 54.924 56.100 0.005 0.000 1.081 7 R CB -0.046 30.158 30.300 -0.161 0.000 0.984 7 R HN -0.156 8.350 8.270 0.394 0.000 0.448 8 G N -0.953 107.699 108.800 -0.247 0.000 2.690 8 G HA2 0.850 nan 3.960 nan 0.000 0.293 8 G HA3 0.850 nan 3.960 nan 0.000 0.293 8 G C -3.067 171.601 174.900 -0.386 0.000 1.399 8 G CA -0.448 44.400 45.100 -0.421 0.000 0.890 8 G HN -0.167 8.027 8.290 -0.161 0.000 0.485 9 A N -0.513 122.057 122.820 -0.416 0.000 2.566 9 A HA 0.929 nan 4.320 nan 0.000 0.297 9 A C -2.690 174.863 177.584 -0.052 0.000 1.059 9 A CA -0.419 51.545 52.037 -0.122 0.000 0.691 9 A CB 3.156 22.217 19.000 0.102 0.000 1.282 9 A HN 0.079 7.901 8.150 -0.547 0.000 0.401 10 T N 1.409 115.955 114.554 -0.013 0.000 2.787 10 T HA 0.561 nan 4.350 nan 0.000 0.297 10 T C -2.411 172.293 174.700 0.007 0.000 1.221 10 T CA -1.432 60.668 62.100 -0.000 0.000 1.006 10 T CB 3.003 71.855 68.868 -0.028 0.000 1.328 10 T HN 0.536 8.769 8.240 -0.012 0.000 0.509 11 T N -0.047 114.510 114.554 0.006 0.000 2.881 11 T HA 0.821 nan 4.350 nan 0.000 0.290 11 T C -0.593 174.103 174.700 -0.006 0.000 1.000 11 T CA -2.185 59.916 62.100 0.001 0.000 0.978 11 T CB 1.950 70.822 68.868 0.008 0.000 0.997 11 T HN 0.099 8.343 8.240 0.006 0.000 0.443 12 V N -1.078 118.828 119.914 -0.012 0.000 3.036 12 V HA 0.434 nan 4.120 nan 0.000 0.308 12 V C -0.826 175.262 176.094 -0.010 0.000 1.070 12 V CA -2.172 60.120 62.300 -0.013 0.000 1.056 12 V CB 0.440 32.252 31.823 -0.019 0.000 1.084 12 V HN 0.341 8.522 8.190 -0.015 0.000 0.471 13 E N 0.606 120.801 120.200 -0.008 0.000 2.476 13 E HA 0.130 nan 4.350 nan 0.000 0.199 13 E C -0.618 175.978 176.600 -0.005 0.000 1.021 13 E CA 0.383 56.780 56.400 -0.006 0.000 0.907 13 E CB 1.388 31.085 29.700 -0.004 0.000 0.974 13 E HN 0.212 8.934 8.360 -0.009 -0.368 0.489 14 R N -2.344 118.152 120.500 -0.007 0.000 2.629 14 R HA 0.151 nan 4.340 nan 0.000 0.266 14 R C -2.399 173.897 176.300 -0.008 0.000 1.051 14 R CA -0.717 55.380 56.100 -0.005 0.000 0.895 14 R CB 2.861 33.158 30.300 -0.004 0.000 1.246 14 R HN -0.834 7.379 8.270 -0.009 0.051 0.459 15 D N 3.617 124.015 120.400 -0.004 0.000 2.494 15 D HA 0.057 nan 4.640 nan 0.000 0.217 15 D C -1.674 174.624 176.300 -0.003 0.000 1.153 15 D CA -0.009 53.987 54.000 -0.006 0.000 0.954 15 D CB -0.654 40.151 40.800 0.008 0.000 1.034 15 D HN -0.054 8.317 8.370 0.002 0.000 0.518 16 T N 3.925 118.474 114.554 -0.009 0.000 2.894 16 T HA 0.171 nan 4.350 nan 0.000 0.309 16 T C -0.338 174.356 174.700 -0.010 0.000 1.208 16 T CA -1.473 60.623 62.100 -0.007 0.000 1.016 16 T CB 1.944 70.809 68.868 -0.005 0.000 1.192 16 T HN -0.650 7.583 8.240 -0.013 0.000 0.491 17 E N 5.379 125.574 120.200 -0.008 0.000 2.012 17 E HA -0.363 nan 4.350 nan 0.000 0.197 17 E C 0.945 177.541 176.600 -0.006 0.000 1.007 17 E CA 4.820 61.217 56.400 -0.006 0.000 0.816 17 E CB -0.021 29.680 29.700 0.001 0.000 0.762 17 E HN 0.552 8.909 8.360 -0.005 0.000 0.451 18 E N -1.344 118.852 120.200 -0.005 0.000 2.147 18 E HA -0.376 nan 4.350 nan 0.000 0.199 18 E C 2.293 178.887 176.600 -0.011 0.000 1.005 18 E CA 3.337 59.733 56.400 -0.007 0.000 0.810 18 E CB -0.330 29.366 29.700 -0.006 0.000 0.736 18 E HN 0.517 8.874 8.360 -0.004 0.000 0.460 19 E N -0.862 119.331 120.200 -0.011 0.000 2.028 19 E HA -0.224 nan 4.350 nan 0.000 0.191 19 E C 1.920 178.510 176.600 -0.017 0.000 0.988 19 E CA 2.519 58.911 56.400 -0.013 0.000 0.799 19 E CB -0.723 28.970 29.700 -0.012 0.000 0.755 19 E HN -0.055 8.278 8.360 -0.010 0.021 0.447 20 I N 0.241 120.801 120.570 -0.018 0.000 2.127 20 I HA -0.525 nan 4.170 nan 0.000 0.241 20 I C 2.159 178.264 176.117 -0.019 0.000 1.075 20 I CA 4.297 65.584 61.300 -0.021 0.000 1.334 20 I CB 0.019 38.004 38.000 -0.025 0.000 1.040 20 I HN -0.118 8.082 8.210 -0.016 0.000 0.405 21 L N -2.625 118.590 121.223 -0.015 0.000 2.093 21 L HA -0.447 nan 4.340 nan 0.000 0.208 21 L C 2.046 178.900 176.870 -0.027 0.000 1.085 21 L CA 3.311 58.142 54.840 -0.016 0.000 0.755 21 L CB -0.815 41.239 42.059 -0.009 0.000 0.904 21 L HN 0.243 8.466 8.230 -0.012 0.000 0.435 22 Q N -0.106 119.680 119.800 -0.025 0.000 2.046 22 Q HA -0.353 nan 4.340 nan 0.000 0.200 22 Q C 2.431 178.410 176.000 -0.035 0.000 0.975 22 Q CA 3.638 59.424 55.803 -0.029 0.000 0.836 22 Q CB -0.139 28.585 28.738 -0.023 0.000 0.896 22 Q HN -0.193 8.065 8.270 -0.020 0.000 0.428 23 K N -1.475 118.907 120.400 -0.030 0.000 2.148 23 K HA -0.206 nan 4.320 nan 0.000 0.204 23 K C 2.792 179.366 176.600 -0.043 0.000 1.050 23 K CA 2.414 58.682 56.287 -0.033 0.000 0.942 23 K CB -0.444 32.041 32.500 -0.026 0.000 0.724 23 K HN -0.076 8.159 8.250 -0.026 0.000 0.446 24 T N 3.536 118.064 114.554 -0.043 0.000 2.737 24 T HA -0.233 nan 4.350 nan 0.000 0.265 24 T C 1.497 176.152 174.700 -0.076 0.000 1.038 24 T CA 5.073 67.141 62.100 -0.053 0.000 1.144 24 T CB -0.479 68.366 68.868 -0.039 0.000 0.866 24 T HN 0.263 8.482 8.240 -0.036 0.000 0.434 25 K N 1.402 121.755 120.400 -0.077 0.000 2.063 25 K HA -0.493 nan 4.320 nan 0.000 0.208 25 K C 1.831 178.366 176.600 -0.108 0.000 1.048 25 K CA 3.680 59.904 56.287 -0.104 0.000 0.928 25 K CB -0.169 32.279 32.500 -0.086 0.000 0.713 25 K HN 0.141 8.355 8.250 -0.061 0.000 0.442 26 Q N -1.956 117.796 119.800 -0.080 0.000 2.124 26 Q HA -0.320 nan 4.340 nan 0.000 0.202 26 Q C 2.768 178.719 176.000 -0.082 0.000 0.977 26 Q CA 2.872 58.631 55.803 -0.073 0.000 0.850 26 Q CB -0.095 28.612 28.738 -0.052 0.000 0.901 26 Q HN -0.158 8.073 8.270 -0.066 0.000 0.429 27 L N 0.427 121.599 121.223 -0.085 0.000 2.017 27 L HA -0.286 nan 4.340 nan 0.000 0.208 27 L C 1.326 178.124 176.870 -0.120 0.000 1.073 27 L CA 2.918 57.701 54.840 -0.094 0.000 0.745 27 L CB -0.379 41.624 42.059 -0.093 0.000 0.894 27 L HN -0.597 7.500 8.230 -0.078 0.086 0.432 28 L N -1.737 119.398 121.223 -0.147 0.000 1.989 28 L HA -0.591 nan 4.340 nan 0.000 0.211 28 L C 2.051 178.786 176.870 -0.225 0.000 1.071 28 L CA 3.681 58.396 54.840 -0.208 0.000 0.749 28 L CB -0.686 41.209 42.059 -0.273 0.000 0.890 28 L HN -0.002 8.146 8.230 -0.136 0.000 0.431 29 E N -1.803 118.274 120.200 -0.204 0.000 2.169 29 E HA -0.492 nan 4.350 nan 0.000 0.202 29 E C 2.530 179.064 176.600 -0.110 0.000 1.016 29 E CA 3.507 59.812 56.400 -0.158 0.000 0.817 29 E CB -0.512 29.119 29.700 -0.115 0.000 0.736 29 E HN 0.060 8.302 8.360 -0.195 0.000 0.462 30 K N -0.990 119.352 120.400 -0.098 0.000 2.155 30 K HA -0.162 nan 4.320 nan 0.000 0.203 30 K C 2.094 178.642 176.600 -0.088 0.000 1.052 30 K CA 2.129 58.369 56.287 -0.077 0.000 0.948 30 K CB -0.529 31.931 32.500 -0.067 0.000 0.728 30 K HN -0.766 7.310 8.250 -0.105 0.111 0.448 31 I N 0.364 120.873 120.570 -0.102 0.000 2.286 31 I HA -0.460 nan 4.170 nan 0.000 0.245 31 I C 1.884 177.955 176.117 -0.077 0.000 1.104 31 I CA 4.173 65.418 61.300 -0.091 0.000 1.397 31 I CB 0.125 38.075 38.000 -0.084 0.000 1.072 31 I HN -0.295 7.744 8.210 -0.117 0.101 0.417 32 I N -1.020 119.506 120.570 -0.073 0.000 2.226 32 I HA -0.631 nan 4.170 nan 0.000 0.245 32 I C 1.881 177.986 176.117 -0.021 0.000 1.100 32 I CA 4.538 65.835 61.300 -0.005 0.000 1.374 32 I CB -0.479 37.500 38.000 -0.036 0.000 1.057 32 I HN 0.212 8.351 8.210 -0.117 0.000 0.413 33 E N 0.248 120.419 120.200 -0.049 0.000 2.006 33 E HA -0.327 nan 4.350 nan 0.000 0.192 33 E C 2.775 179.288 176.600 -0.144 0.000 0.993 33 E CA 3.295 59.672 56.400 -0.039 0.000 0.808 33 E CB -0.188 29.494 29.700 -0.029 0.000 0.764 33 E HN -0.239 7.909 8.360 -0.063 0.174 0.449 34 E N -1.612 118.488 120.200 -0.167 0.000 2.209 34 E HA -0.252 nan 4.350 nan 0.000 0.196 34 E C 1.688 178.004 176.600 -0.474 0.000 0.993 34 E CA 2.336 58.591 56.400 -0.240 0.000 0.819 34 E CB -0.160 29.455 29.700 -0.141 0.000 0.745 34 E HN 0.061 8.248 8.360 -0.114 0.104 0.477 35 N N -4.256 114.193 118.700 -0.419 0.000 2.184 35 N HA 0.145 nan 4.740 nan 0.000 0.206 35 N C -1.188 174.144 175.510 -0.296 0.000 1.151 35 N CA 0.242 53.062 53.050 -0.383 0.000 0.878 35 N CB 1.352 39.749 38.487 -0.151 0.000 1.014 35 N HN -0.524 7.678 8.380 -0.259 0.022 0.512 36 H N -5.305 113.784 119.070 0.033 0.000 2.839 36 H HA -0.326 nan 4.556 nan 0.000 0.298 36 H C -1.076 174.290 175.328 0.065 0.000 1.224 36 H CA 0.522 56.595 56.048 0.043 0.000 1.144 36 H CB -3.159 26.619 29.762 0.026 0.000 1.372 36 H HN -0.116 7.859 8.280 -0.333 0.105 0.408 37 T N 1.756 116.395 114.554 0.143 0.000 2.888 37 T HA -0.115 nan 4.350 nan 0.000 0.301 37 T C -0.221 174.602 174.700 0.204 0.000 1.001 37 T CA 1.606 63.808 62.100 0.170 0.000 1.147 37 T CB 0.164 69.164 68.868 0.219 0.000 0.931 37 T HN -0.451 7.838 8.240 0.096 0.009 0.541 38 K N 5.681 126.131 120.400 0.084 0.000 2.185 38 K HA 0.522 nan 4.320 nan 0.000 0.269 38 K C 0.040 176.501 176.600 -0.232 0.000 0.987 38 K CA -3.616 52.668 56.287 -0.006 0.000 0.865 38 K CB -0.019 32.467 32.500 -0.023 0.000 1.090 38 K HN 0.043 8.324 8.250 0.052 0.000 0.450 39 P HA -0.272 nan 4.420 nan 0.000 0.216 39 P C 1.053 178.022 177.300 -0.551 0.000 1.153 39 P CA 2.586 65.009 63.100 -1.130 0.000 0.858 39 P CB -0.092 30.810 31.700 -1.329 0.000 0.789 40 E N -2.871 117.144 120.200 -0.309 0.000 2.463 40 E HA -0.214 nan 4.350 nan 0.000 0.201 40 E C 0.810 177.328 176.600 -0.138 0.000 1.045 40 E CA 2.118 58.410 56.400 -0.181 0.000 0.872 40 E CB -1.673 27.954 29.700 -0.121 0.000 0.797 40 E HN 0.438 8.629 8.360 -0.281 0.000 0.538 41 D N -0.663 119.649 120.400 -0.146 0.000 2.360 41 D HA 0.158 nan 4.640 nan 0.000 0.210 41 D C -1.446 174.811 176.300 -0.072 0.000 1.047 41 D CA 0.483 54.433 54.000 -0.082 0.000 0.854 41 D CB 1.270 42.042 40.800 -0.047 0.000 0.936 41 D HN -0.040 7.996 8.370 -0.208 0.209 0.514 42 V N 0.487 120.328 119.914 -0.122 0.000 2.350 42 V HA 0.219 nan 4.120 nan 0.000 0.276 42 V C 0.783 176.848 176.094 -0.049 0.000 1.028 42 V CA -0.088 62.170 62.300 -0.069 0.000 0.860 42 V CB 0.017 31.779 31.823 -0.101 0.000 0.990 42 V HN -0.169 7.743 8.190 -0.194 0.161 0.453 43 V N 8.359 128.265 119.914 -0.013 0.000 2.261 43 V HA -0.185 nan 4.120 nan 0.000 0.246 43 V C -0.027 176.071 176.094 0.007 0.000 1.047 43 V CA 2.736 65.033 62.300 -0.005 0.000 1.015 43 V CB 0.340 32.166 31.823 0.005 0.000 0.642 43 V HN 0.947 9.136 8.190 -0.002 0.000 0.446 44 Q N -8.210 111.606 119.800 0.027 0.000 2.829 44 Q HA 0.366 nan 4.340 nan 0.000 0.296 44 Q C -2.719 173.317 176.000 0.061 0.000 0.893 44 Q CA -0.658 55.169 55.803 0.039 0.000 0.772 44 Q CB 3.165 31.919 28.738 0.028 0.000 1.489 44 Q HN -0.767 7.523 8.270 0.033 0.000 0.420 45 M N -0.249 119.390 119.600 0.065 0.000 2.421 45 M HA 0.737 nan 4.480 nan 0.000 0.287 45 M C -2.682 173.647 176.300 0.048 0.000 1.183 45 M CA -0.346 54.996 55.300 0.071 0.000 0.916 45 M CB 4.431 37.095 32.600 0.108 0.000 1.701 45 M HN 0.540 8.863 8.290 0.056 0.000 0.470 46 L N 2.472 123.719 121.223 0.039 0.000 2.342 46 L HA 0.826 nan 4.340 nan 0.000 0.271 46 L C -1.821 175.065 176.870 0.028 0.000 1.008 46 L CA -1.105 53.754 54.840 0.031 0.000 0.818 46 L CB 3.471 45.546 42.059 0.027 0.000 1.296 46 L HN 0.719 8.973 8.230 0.040 0.000 0.427 47 L N 1.696 122.938 121.223 0.032 0.000 2.404 47 L HA 0.515 nan 4.340 nan 0.000 0.272 47 L C -1.946 174.945 176.870 0.035 0.000 0.980 47 L CA -0.863 53.994 54.840 0.029 0.000 0.836 47 L CB 2.586 44.666 42.059 0.036 0.000 1.238 47 L HN 0.575 8.828 8.230 0.038 0.000 0.408 48 S N 3.144 118.856 115.700 0.021 0.000 2.475 48 S HA 0.711 nan 4.470 nan 0.000 0.298 48 S C -1.614 172.987 174.600 0.001 0.000 1.119 48 S CA -1.994 56.217 58.200 0.018 0.000 1.085 48 S CB 1.957 65.165 63.200 0.013 0.000 1.028 48 S HN 0.708 9.024 8.310 0.011 0.000 0.489 49 A N 2.161 124.973 122.820 -0.014 0.000 2.337 49 A HA 0.866 nan 4.320 nan 0.000 0.331 49 A C -0.960 176.589 177.584 -0.058 0.000 1.137 49 A CA -1.926 50.084 52.037 -0.044 0.000 0.807 49 A CB 2.708 21.661 19.000 -0.079 0.000 1.250 49 A HN -0.065 8.079 8.150 -0.009 0.000 0.468 50 T N -1.946 112.571 114.554 -0.063 0.000 2.898 50 T HA 0.279 nan 4.350 nan 0.000 0.301 50 T C -0.394 174.243 174.700 -0.105 0.000 1.049 50 T CA -2.115 59.949 62.100 -0.061 0.000 1.095 50 T CB -1.282 67.560 68.868 -0.043 0.000 0.976 50 T HN 0.046 8.250 8.240 -0.061 0.000 0.539 51 P HA -0.154 nan 4.420 nan 0.000 0.231 51 P C -1.122 176.080 177.300 -0.164 0.000 1.158 51 P CA 1.853 64.888 63.100 -0.109 0.000 0.763 51 P CB -0.180 31.508 31.700 -0.021 0.000 0.805 52 D N -4.290 116.038 120.400 -0.120 0.000 2.349 52 D HA -0.115 nan 4.640 nan 0.000 0.224 52 D C -0.551 175.640 176.300 -0.182 0.000 1.029 52 D CA 0.061 54.024 54.000 -0.062 0.000 0.879 52 D CB -0.909 39.885 40.800 -0.011 0.000 0.906 52 D HN 0.052 8.293 8.370 -0.092 0.074 0.528 53 L N -0.331 120.668 121.223 -0.374 0.000 2.325 53 L HA 0.251 nan 4.340 nan 0.000 0.281 53 L C -0.567 175.967 176.870 -0.560 0.000 1.004 53 L CA -0.603 54.045 54.840 -0.320 0.000 0.823 53 L CB 1.743 43.692 42.059 -0.184 0.000 1.236 53 L HN -0.253 7.696 8.230 -0.382 0.052 0.415 54 H N 3.791 122.806 119.070 -0.093 0.000 3.360 54 H HA 0.160 nan 4.556 nan 0.000 0.262 54 H C 0.188 175.435 175.328 -0.135 0.000 1.149 54 H CA 0.403 56.377 56.048 -0.123 0.000 1.181 54 H CB 1.312 31.021 29.762 -0.088 0.000 1.564 54 H HN 0.432 9.121 8.280 -0.087 -0.462 0.565 55 A N 0.371 123.173 122.820 -0.030 0.000 1.898 55 A HA -0.099 nan 4.320 nan 0.000 0.214 55 A C -1.208 176.336 177.584 -0.065 0.000 1.183 55 A CA 1.638 53.657 52.037 -0.030 0.000 0.622 55 A CB 0.926 19.915 19.000 -0.018 0.000 0.824 55 A HN -0.259 8.004 8.150 -0.059 -0.149 0.444 56 V N -4.359 115.495 119.914 -0.099 0.000 3.178 56 V HA 0.206 nan 4.120 nan 0.000 0.302 56 V C -2.050 173.980 176.094 -0.106 0.000 1.262 56 V CA -1.406 60.849 62.300 -0.075 0.000 1.030 56 V CB 2.535 34.362 31.823 0.007 0.000 1.074 56 V HN -0.781 7.342 8.190 -0.112 0.000 0.438 57 F N 3.446 123.392 119.950 -0.006 0.000 2.541 57 F HA 0.277 nan 4.527 nan 0.000 0.378 57 F C -0.161 175.629 175.800 -0.017 0.000 1.068 57 F CA -1.966 56.028 58.000 -0.011 0.000 1.199 57 F CB -0.510 38.487 39.000 -0.006 0.000 1.091 57 F HN 0.066 8.510 8.300 0.240 0.000 0.555 58 P HA -0.352 nan 4.420 nan 0.000 0.217 58 P C 0.279 177.617 177.300 0.063 0.000 1.151 58 P CA 2.627 65.766 63.100 0.065 0.000 0.849 58 P CB -0.128 31.594 31.700 0.037 0.000 0.787 59 A N -2.493 120.384 122.820 0.094 0.000 1.940 59 A HA -0.372 nan 4.320 nan 0.000 0.221 59 A C 2.062 179.666 177.584 0.033 0.000 1.190 59 A CA 3.065 55.133 52.037 0.051 0.000 0.647 59 A CB -0.848 18.167 19.000 0.025 0.000 0.821 59 A HN -0.189 8.035 8.150 0.142 0.011 0.457 60 K N -1.493 118.941 120.400 0.058 0.000 2.209 60 K HA -0.296 nan 4.320 nan 0.000 0.204 60 K C 2.094 178.699 176.600 0.008 0.000 1.048 60 K CA 2.553 58.861 56.287 0.034 0.000 0.940 60 K CB -0.107 32.430 32.500 0.061 0.000 0.729 60 K HN -0.150 8.139 8.250 0.109 0.026 0.451 61 A N -0.911 121.909 122.820 0.000 0.000 2.019 61 A HA -0.170 nan 4.320 nan 0.000 0.219 61 A C 2.355 179.905 177.584 -0.057 0.000 1.164 61 A CA 2.746 54.765 52.037 -0.030 0.000 0.644 61 A CB -0.717 18.260 19.000 -0.038 0.000 0.805 61 A HN -0.299 7.830 8.150 0.014 0.030 0.449 62 V N -0.947 118.940 119.914 -0.045 0.000 2.392 62 V HA -0.422 nan 4.120 nan 0.000 0.249 62 V C 2.299 178.383 176.094 -0.017 0.000 1.059 62 V CA 3.851 66.120 62.300 -0.050 0.000 1.051 62 V CB -0.759 31.079 31.823 0.024 0.000 0.658 62 V HN -0.092 7.942 8.190 -0.021 0.143 0.455 63 R N -3.345 117.152 120.500 -0.006 0.000 2.339 63 R HA -0.177 nan 4.340 nan 0.000 0.199 63 R C 1.132 177.425 176.300 -0.012 0.000 1.018 63 R CA 1.736 57.835 56.100 -0.003 0.000 1.036 63 R CB -0.553 29.738 30.300 -0.015 0.000 0.899 63 R HN -0.643 7.591 8.270 -0.011 0.029 0.473 64 E N -3.031 117.148 120.200 -0.035 0.000 2.452 64 E HA -0.038 nan 4.350 nan 0.000 0.197 64 E C -0.052 176.516 176.600 -0.054 0.000 1.022 64 E CA 0.212 56.588 56.400 -0.040 0.000 0.890 64 E CB 0.934 30.604 29.700 -0.049 0.000 0.918 64 E HN -0.572 7.574 8.360 -0.051 0.184 0.496 65 L N 1.501 122.673 121.223 -0.086 0.000 2.268 65 L HA 0.152 nan 4.340 nan 0.000 0.289 65 L C -0.690 176.222 176.870 0.071 0.000 1.064 65 L CA -1.031 53.726 54.840 -0.138 0.000 0.824 65 L CB -0.029 41.729 42.059 -0.502 0.000 1.202 65 L HN -0.563 7.454 8.230 -0.080 0.166 0.433 66 S N 5.335 121.093 115.700 0.096 0.000 2.546 66 S HA -0.197 nan 4.470 nan 0.000 0.290 66 S C 0.246 175.025 174.600 0.299 0.000 1.290 66 S CA 2.239 60.528 58.200 0.149 0.000 1.069 66 S CB 0.476 63.734 63.200 0.096 0.000 0.846 66 S HN 0.439 8.775 8.310 0.044 0.000 0.495 67 G N 3.789 112.727 108.800 0.228 0.000 2.194 67 G HA2 -0.240 nan 3.960 nan 0.000 0.236 67 G HA3 -0.240 nan 3.960 nan 0.000 0.236 67 G C 0.560 175.507 174.900 0.079 0.000 0.987 67 G CA 0.024 45.226 45.100 0.169 0.000 0.635 67 G HN 0.444 8.824 8.290 0.150 0.000 0.520 68 W N -0.458 120.833 121.300 -0.015 0.000 3.123 68 W HA 0.206 nan 4.660 nan 0.000 0.383 68 W C 0.692 177.164 176.519 -0.079 0.000 1.102 68 W CA -0.846 56.486 57.345 -0.022 0.000 1.865 68 W CB 0.076 29.523 29.460 -0.021 0.000 1.111 68 W HN -0.381 8.020 8.180 0.477 0.065 0.621 69 Q N 0.770 120.541 119.800 -0.049 0.000 2.124 69 Q HA -0.299 nan 4.340 nan 0.000 0.202 69 Q C 0.688 176.464 176.000 -0.374 0.000 0.977 69 Q CA 3.007 58.625 55.803 -0.309 0.000 0.850 69 Q CB -0.349 27.995 28.738 -0.657 0.000 0.901 69 Q HN 0.158 8.344 8.270 -0.040 0.060 0.429 70 Y N -4.780 115.517 120.300 -0.005 0.000 2.493 70 Y HA 0.049 nan 4.550 nan 0.000 0.275 70 Y C -0.543 175.336 175.900 -0.035 0.000 1.183 70 Y CA -1.226 56.860 58.100 -0.025 0.000 1.258 70 Y CB -0.039 38.395 38.460 -0.044 0.000 1.108 70 Y HN -0.382 7.880 8.280 -0.030 0.000 0.521 71 V N 3.509 123.462 119.914 0.066 0.000 2.488 71 V HA 0.185 nan 4.120 nan 0.000 0.277 71 V C -1.561 174.574 176.094 0.068 0.000 1.046 71 V CA -2.569 59.756 62.300 0.041 0.000 0.986 71 V CB -0.144 31.718 31.823 0.065 0.000 0.989 71 V HN -0.456 7.689 8.190 0.053 0.077 0.475 72 P HA 0.231 nan 4.420 nan 0.000 0.287 72 P C -1.743 175.583 177.300 0.043 0.000 1.307 72 P CA -0.319 62.805 63.100 0.039 0.000 0.777 72 P CB -0.256 31.460 31.700 0.028 0.000 0.883 73 V N -3.234 116.701 119.914 0.034 0.000 2.715 73 V HA 0.714 nan 4.120 nan 0.000 0.310 73 V C -1.127 174.966 176.094 -0.002 0.000 1.054 73 V CA -2.688 59.630 62.300 0.031 0.000 0.928 73 V CB 2.458 34.305 31.823 0.039 0.000 1.007 73 V HN 0.049 8.251 8.190 0.021 0.000 0.437 74 T N 4.163 118.719 114.554 0.003 0.000 2.885 74 T HA 0.365 nan 4.350 nan 0.000 0.322 74 T C -1.946 172.765 174.700 0.017 0.000 1.387 74 T CA 0.039 62.129 62.100 -0.016 0.000 1.041 74 T CB 2.747 71.604 68.868 -0.019 0.000 1.287 74 T HN 0.366 8.617 8.240 0.019 0.000 0.491 75 C N 3.642 122.962 119.300 0.033 0.000 2.423 75 C HA 0.846 nan 4.460 nan 0.000 0.378 75 C C -1.246 173.799 174.990 0.092 0.000 1.244 75 C CA -2.105 56.972 59.018 0.097 0.000 1.978 75 C CB 2.366 30.246 27.740 0.232 0.000 2.252 75 C HN 0.331 8.558 8.230 -0.005 0.000 0.526 76 M N -2.541 117.113 119.600 0.090 0.000 2.949 76 M HA 0.368 nan 4.480 nan 0.000 0.270 76 M C -2.991 173.339 176.300 0.049 0.000 1.221 76 M CA -0.540 54.801 55.300 0.068 0.000 0.818 76 M CB 2.310 34.937 32.600 0.044 0.000 1.635 76 M HN 0.492 8.833 8.290 0.085 0.000 0.492 77 Q N -0.378 119.441 119.800 0.033 0.000 2.256 77 Q HA 0.251 nan 4.340 nan 0.000 0.257 77 Q C -1.200 174.803 176.000 0.006 0.000 0.936 77 Q CA -1.061 54.748 55.803 0.010 0.000 0.903 77 Q CB 2.577 31.317 28.738 0.004 0.000 1.263 77 Q HN -0.083 8.208 8.270 0.036 0.000 0.440 78 E N 6.526 126.724 120.200 -0.003 0.000 2.398 78 E HA -0.125 nan 4.350 nan 0.000 0.263 78 E C -0.892 175.706 176.600 -0.002 0.000 1.046 78 E CA 0.070 56.469 56.400 -0.001 0.000 0.908 78 E CB 0.915 30.612 29.700 -0.005 0.000 0.963 78 E HN -0.184 8.168 8.360 -0.013 0.000 0.431 79 M N 2.495 122.097 119.600 0.002 0.000 2.238 79 M HA 0.040 nan 4.480 nan 0.000 0.347 79 M C -0.315 175.985 176.300 0.000 0.000 1.173 79 M CA 0.161 55.462 55.300 0.003 0.000 1.147 79 M CB 0.656 33.259 32.600 0.004 0.000 1.547 79 M HN -0.009 8.283 8.290 0.004 0.000 0.455 80 D N 2.368 122.768 120.400 0.001 0.000 2.352 80 D HA -0.002 nan 4.640 nan 0.000 0.245 80 D C -0.436 175.865 176.300 0.001 0.000 1.224 80 D CA -0.133 53.867 54.000 0.000 0.000 0.879 80 D CB 0.266 41.068 40.800 0.003 0.000 1.057 80 D HN 0.047 8.419 8.370 0.003 0.000 0.491 81 V N 5.991 125.905 119.914 -0.000 0.000 2.483 81 V HA 0.142 nan 4.120 nan 0.000 0.295 81 V C 0.043 176.137 176.094 -0.001 0.000 1.035 81 V CA -0.709 61.590 62.300 -0.001 0.000 0.896 81 V CB 2.710 34.532 31.823 -0.001 0.000 0.986 81 V HN -0.065 8.125 8.190 -0.001 0.000 0.447 82 T N 5.798 120.351 114.554 -0.001 0.000 2.814 82 T HA 0.065 nan 4.350 nan 0.000 0.297 82 T C 0.804 175.502 174.700 -0.003 0.000 0.956 82 T CA 1.352 63.452 62.100 -0.002 0.000 1.123 82 T CB -0.050 68.817 68.868 -0.001 0.000 0.902 82 T HN 0.409 8.649 8.240 -0.001 0.000 0.528 83 G N 5.268 114.066 108.800 -0.003 0.000 2.160 83 G HA2 -0.264 nan 3.960 nan 0.000 0.244 83 G HA3 -0.264 nan 3.960 nan 0.000 0.244 83 G C -0.348 174.549 174.900 -0.005 0.000 1.022 83 G CA -0.332 44.765 45.100 -0.005 0.000 0.741 83 G HN 0.307 8.595 8.290 -0.002 0.000 0.508 84 G N -1.394 107.404 108.800 -0.004 0.000 2.476 84 G HA2 0.064 nan 3.960 nan 0.000 0.286 84 G HA3 0.064 nan 3.960 nan 0.000 0.286 84 G C -0.951 173.947 174.900 -0.002 0.000 1.177 84 G CA -0.868 44.230 45.100 -0.003 0.000 0.870 84 G HN -0.450 7.820 8.290 -0.003 0.018 0.528 85 L N 0.204 121.427 121.223 -0.000 0.000 2.418 85 L HA 0.010 nan 4.340 nan 0.000 0.274 85 L C -0.489 176.381 176.870 -0.001 0.000 1.135 85 L CA -0.207 54.634 54.840 0.002 0.000 0.870 85 L CB 0.460 42.525 42.059 0.009 0.000 1.154 85 L HN -0.093 8.138 8.230 0.001 0.000 0.462 86 K N 3.618 124.017 120.400 -0.002 0.000 2.180 86 K HA -0.024 nan 4.320 nan 0.000 0.251 86 K C -0.383 176.212 176.600 -0.009 0.000 1.014 86 K CA -0.422 55.862 56.287 -0.006 0.000 0.913 86 K CB 0.523 33.021 32.500 -0.004 0.000 1.008 86 K HN 0.094 8.343 8.250 -0.001 0.000 0.490 87 K N -3.972 116.418 120.400 -0.017 0.000 3.003 87 K HA -0.454 nan 4.320 nan 0.000 0.257 87 K C -0.761 175.828 176.600 -0.019 0.000 0.958 87 K CA 0.663 56.936 56.287 -0.023 0.000 0.707 87 K CB -2.100 30.391 32.500 -0.016 0.000 1.279 87 K HN 0.100 8.714 8.250 -0.020 -0.377 0.479 88 C N -3.163 116.127 119.300 -0.017 0.000 2.376 88 C HA 0.758 nan 4.460 nan 0.000 0.335 88 C C -0.727 174.255 174.990 -0.013 0.000 1.229 88 C CA -2.287 56.728 59.018 -0.006 0.000 1.867 88 C CB 1.595 29.340 27.740 0.008 0.000 2.319 88 C HN -0.411 7.786 8.230 -0.019 0.021 0.515 89 I N 7.656 128.219 120.570 -0.012 0.000 2.389 89 I HA 0.548 nan 4.170 nan 0.000 0.288 89 I C -1.869 174.238 176.117 -0.016 0.000 0.999 89 I CA -0.655 60.635 61.300 -0.017 0.000 1.129 89 I CB 1.980 39.966 38.000 -0.024 0.000 1.288 89 I HN 0.836 9.042 8.210 -0.006 0.000 0.444 90 R N 5.743 126.235 120.500 -0.012 0.000 2.711 90 R HA 0.849 nan 4.340 nan 0.000 0.284 90 R C -2.021 174.264 176.300 -0.025 0.000 0.968 90 R CA -1.601 54.487 56.100 -0.019 0.000 0.924 90 R CB 3.395 33.699 30.300 0.007 0.000 1.162 90 R HN 0.589 8.854 8.270 -0.008 0.000 0.465 91 V N -0.703 119.184 119.914 -0.044 0.000 3.001 91 V HA 0.966 nan 4.120 nan 0.000 0.314 91 V C -2.459 173.626 176.094 -0.015 0.000 1.099 91 V CA -3.160 59.125 62.300 -0.025 0.000 0.989 91 V CB 3.974 35.776 31.823 -0.034 0.000 1.040 91 V HN 0.716 8.760 8.190 -0.073 0.102 0.434 92 M N 4.249 123.855 119.600 0.009 0.000 2.124 92 M HA 0.613 nan 4.480 nan 0.000 0.280 92 M C -2.739 173.586 176.300 0.041 0.000 0.954 92 M CA -1.186 54.128 55.300 0.024 0.000 0.958 92 M CB 2.781 35.394 32.600 0.022 0.000 1.611 92 M HN 0.419 8.718 8.290 0.015 0.000 0.449 93 M N 7.062 126.695 119.600 0.055 0.000 2.336 93 M HA 0.679 nan 4.480 nan 0.000 0.342 93 M C -1.871 174.472 176.300 0.072 0.000 1.128 93 M CA -1.252 54.093 55.300 0.074 0.000 1.016 93 M CB 3.884 36.536 32.600 0.087 0.000 1.665 93 M HN 0.428 8.645 8.290 0.060 0.109 0.445 94 T N 8.022 122.615 114.554 0.065 0.000 2.788 94 T HA 0.639 nan 4.350 nan 0.000 0.296 94 T C -1.581 173.144 174.700 0.042 0.000 1.009 94 T CA -0.464 61.666 62.100 0.050 0.000 0.949 94 T CB -0.082 68.809 68.868 0.038 0.000 0.946 94 T HN 0.693 8.974 8.240 0.068 0.000 0.453 95 V N 1.087 121.024 119.914 0.039 0.000 2.581 95 V HA 0.814 nan 4.120 nan 0.000 0.303 95 V C -1.799 174.304 176.094 0.016 0.000 1.041 95 V CA -3.507 58.809 62.300 0.027 0.000 0.907 95 V CB 2.085 33.930 31.823 0.037 0.000 0.994 95 V HN 1.062 9.278 8.190 0.043 0.000 0.442 96 Q N 5.072 124.874 119.800 0.004 0.000 2.281 96 Q HA 0.147 nan 4.340 nan 0.000 0.267 96 Q C -1.399 174.605 176.000 0.007 0.000 1.053 96 Q CA 0.702 56.506 55.803 0.003 0.000 0.905 96 Q CB 0.648 29.381 28.738 -0.007 0.000 1.195 96 Q HN 0.431 8.698 8.270 -0.004 0.000 0.398 97 T N 7.522 122.082 114.554 0.010 0.000 2.792 97 T HA 0.275 nan 4.350 nan 0.000 0.303 97 T C -2.094 172.613 174.700 0.012 0.000 1.310 97 T CA -0.596 61.511 62.100 0.013 0.000 1.007 97 T CB 1.765 70.641 68.868 0.015 0.000 1.335 97 T HN 0.419 8.560 8.240 0.010 0.105 0.504 98 D N 1.241 121.649 120.400 0.013 0.000 2.454 98 D HA 0.106 nan 4.640 nan 0.000 0.214 98 D C 0.286 176.594 176.300 0.013 0.000 1.088 98 D CA 0.102 54.109 54.000 0.012 0.000 0.855 98 D CB 0.948 41.755 40.800 0.011 0.000 1.025 98 D HN 0.125 8.505 8.370 0.017 0.000 0.502 99 V N 3.658 123.581 119.914 0.015 0.000 2.529 99 V HA 0.033 nan 4.120 nan 0.000 0.292 99 V C -1.859 174.240 176.094 0.008 0.000 1.028 99 V CA -1.603 60.705 62.300 0.013 0.000 1.074 99 V CB -0.477 31.354 31.823 0.013 0.000 0.958 99 V HN -0.572 7.627 8.190 0.016 0.000 0.481 100 P HA -0.054 nan 4.420 nan 0.000 0.267 100 P C 0.440 177.747 177.300 0.012 0.000 1.195 100 P CA 0.021 63.128 63.100 0.012 0.000 0.773 100 P CB 0.870 32.579 31.700 0.014 0.000 0.837 101 Q N 2.972 122.786 119.800 0.023 0.000 2.062 101 Q HA -0.427 nan 4.340 nan 0.000 0.209 101 Q C 1.694 177.720 176.000 0.042 0.000 0.996 101 Q CA 4.226 60.052 55.803 0.038 0.000 0.859 101 Q CB -0.342 28.424 28.738 0.047 0.000 0.920 101 Q HN 0.552 8.836 8.270 0.023 0.000 0.415 102 D N -4.376 116.047 120.400 0.037 0.000 2.392 102 D HA -0.155 nan 4.640 nan 0.000 0.228 102 D C 0.553 176.867 176.300 0.023 0.000 1.003 102 D CA 1.854 55.878 54.000 0.040 0.000 0.917 102 D CB -1.247 39.573 40.800 0.033 0.000 0.890 102 D HN 0.243 8.632 8.370 0.032 0.000 0.532 103 Q N -2.731 117.071 119.800 0.002 0.000 2.189 103 Q HA 0.137 nan 4.340 nan 0.000 0.223 103 Q C -0.331 175.635 176.000 -0.056 0.000 0.828 103 Q CA -0.601 55.195 55.803 -0.012 0.000 0.967 103 Q CB 2.189 30.927 28.738 0.001 0.000 1.139 103 Q HN -0.304 7.762 8.270 0.001 0.204 0.497 104 I N 0.894 121.399 120.570 -0.107 0.000 2.618 104 I HA -0.209 nan 4.170 nan 0.000 0.284 104 I C -0.166 175.751 176.117 -0.334 0.000 1.146 104 I CA 0.440 61.594 61.300 -0.242 0.000 1.425 104 I CB -0.370 37.422 38.000 -0.347 0.000 1.383 104 I HN -0.528 7.640 8.210 -0.071 0.000 0.562 105 R N 7.199 127.540 120.500 -0.265 0.000 2.287 105 R HA 0.107 nan 4.340 nan 0.000 0.327 105 R C -1.206 174.988 176.300 -0.177 0.000 1.109 105 R CA -1.057 54.938 56.100 -0.176 0.000 1.013 105 R CB 0.024 30.255 30.300 -0.115 0.000 1.126 105 R HN 0.299 8.746 8.270 -0.222 -0.311 0.503 106 H N 3.235 122.312 119.070 0.012 0.000 2.652 106 H HA 0.111 nan 4.556 nan 0.000 0.349 106 H C -0.713 174.589 175.328 -0.043 0.000 1.099 106 H CA 0.907 56.950 56.048 -0.008 0.000 1.417 106 H CB 0.975 30.796 29.762 0.098 0.000 1.457 106 H HN -0.067 8.182 8.280 -0.053 0.000 0.568 107 V N 4.723 124.562 119.914 -0.126 0.000 2.531 107 V HA 0.277 nan 4.120 nan 0.000 0.301 107 V C -1.732 174.113 176.094 -0.416 0.000 1.034 107 V CA -0.484 61.727 62.300 -0.148 0.000 0.865 107 V CB 2.240 33.993 31.823 -0.116 0.000 0.995 107 V HN 0.109 8.161 8.190 -0.231 0.000 0.424 108 Y N 5.158 125.466 120.300 0.014 0.000 2.326 108 Y HA 0.589 nan 4.550 nan 0.000 0.331 108 Y C -0.801 175.098 175.900 -0.002 0.000 0.962 108 Y CA -0.861 57.241 58.100 0.004 0.000 1.167 108 Y CB 1.503 39.965 38.460 0.004 0.000 1.148 108 Y HN 0.146 8.539 8.280 0.190 0.000 0.463 109 L N 2.330 123.598 121.223 0.074 0.000 2.271 109 L HA 0.321 nan 4.340 nan 0.000 0.265 109 L C -0.202 176.694 176.870 0.044 0.000 1.013 109 L CA -1.470 53.395 54.840 0.042 0.000 0.820 109 L CB 2.683 44.741 42.059 -0.000 0.000 1.352 109 L HN 0.695 8.952 8.230 0.044 0.000 0.443 110 E N -2.630 117.586 120.200 0.026 0.000 3.374 110 E HA -0.488 nan 4.350 nan 0.000 0.319 110 E C 1.555 178.170 176.600 0.026 0.000 1.492 110 E CA 2.391 58.803 56.400 0.019 0.000 1.899 110 E CB -1.085 28.621 29.700 0.010 0.000 1.894 110 E HN 0.318 8.690 8.360 0.021 0.000 0.484 111 K N 0.157 120.570 120.400 0.022 0.000 2.486 111 K HA -0.121 nan 4.320 nan 0.000 0.194 111 K C 1.872 178.493 176.600 0.034 0.000 1.033 111 K CA 1.562 57.862 56.287 0.021 0.000 1.004 111 K CB -0.074 32.434 32.500 0.013 0.000 0.798 111 K HN -0.128 8.132 8.250 0.017 0.000 0.495 112 A N -0.374 122.482 122.820 0.061 0.000 2.239 112 A HA 0.042 nan 4.320 nan 0.000 0.209 112 A C 1.506 179.171 177.584 0.135 0.000 1.171 112 A CA 1.846 53.948 52.037 0.108 0.000 0.768 112 A CB -0.812 18.282 19.000 0.157 0.000 0.790 112 A HN -0.130 7.982 8.150 0.057 0.073 0.478 113 V N -5.371 114.599 119.914 0.093 0.000 3.026 113 V HA -0.247 nan 4.120 nan 0.000 0.265 113 V C 0.926 177.006 176.094 -0.022 0.000 1.121 113 V CA 3.003 65.342 62.300 0.064 0.000 1.142 113 V CB -0.947 30.906 31.823 0.049 0.000 0.730 113 V HN -0.467 7.705 8.190 0.076 0.063 0.503 114 V N -0.232 119.666 119.914 -0.025 0.000 3.577 114 V HA 0.064 nan 4.120 nan 0.000 0.294 114 V C 0.047 176.084 176.094 -0.095 0.000 1.317 114 V CA 0.568 62.836 62.300 -0.053 0.000 1.169 114 V CB 0.177 31.985 31.823 -0.025 0.000 1.011 114 V HN -0.522 7.612 8.190 0.004 0.059 0.426 115 L N 0.000 121.127 121.223 -0.160 0.000 2.949 115 L HA 0.000 nan 4.340 nan 0.000 0.249 115 L CA 0.000 54.706 54.840 -0.223 0.000 0.813 115 L CB 0.000 41.958 42.059 -0.168 0.000 0.961 115 L HN 0.000 8.054 8.230 -0.172 0.073 0.502