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 2nvn_1_A DATA FIRST_RESID 2 DATA SEQUENCE GRILREGAGW RLGWDETAHR YPGLVGTTDW AVELTAAEXA DFCRLVQQLA DATA SEQUENCE ETIAAIAPEL XPEERLQIEA ESALLWLEAE GFADAYELRL ILASDRRVEA DATA SEQUENCE CWPAAAVPAL VAATHTLKGF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 2 G C 0.000 174.988 174.900 0.146 0.000 0.946 2 G CA 0.000 45.175 45.100 0.125 0.000 0.502 3 R N 0.710 121.269 120.500 0.099 0.000 2.352 3 R HA 0.631 4.973 4.340 0.003 0.000 0.304 3 R C -1.527 174.834 176.300 0.100 0.000 1.104 3 R CA -0.392 55.753 56.100 0.075 0.000 0.991 3 R CB 0.325 30.638 30.300 0.021 0.000 1.140 3 R HN 0.302 nan 8.270 nan 0.000 0.540 4 I N 4.330 124.994 120.570 0.157 0.000 2.465 4 I HA 0.324 4.496 4.170 0.003 0.000 0.291 4 I C -0.965 175.240 176.117 0.147 0.000 1.014 4 I CA -0.901 60.484 61.300 0.141 0.000 1.093 4 I CB 1.782 39.876 38.000 0.155 0.000 1.267 4 I HN 0.363 nan 8.210 nan 0.000 0.431 5 L N 6.815 128.101 121.223 0.105 0.000 2.296 5 L HA 0.624 4.965 4.340 0.003 0.000 0.286 5 L C -0.505 176.421 176.870 0.093 0.000 1.023 5 L CA -0.206 54.693 54.840 0.098 0.000 0.812 5 L CB 0.550 42.641 42.059 0.053 0.000 1.223 5 L HN 0.478 nan 8.230 nan 0.000 0.421 6 R N 4.391 124.973 120.500 0.136 0.000 2.532 6 R HA 0.634 4.976 4.340 0.003 0.000 0.295 6 R C -0.936 175.313 176.300 -0.084 0.000 0.968 6 R CA -0.578 55.606 56.100 0.140 0.000 0.916 6 R CB 1.848 32.382 30.300 0.390 0.000 1.124 6 R HN 0.825 nan 8.270 nan 0.000 0.463 7 E N 0.181 120.132 120.200 -0.414 0.000 2.390 7 E HA 0.677 5.029 4.350 0.003 0.000 0.280 7 E C -0.985 174.959 176.600 -1.093 0.000 0.992 7 E CA -1.121 54.713 56.400 -0.943 0.000 0.790 7 E CB 2.071 31.501 29.700 -0.451 0.000 1.248 7 E HN 0.630 nan 8.360 nan 0.000 0.447 8 G N 0.175 108.022 108.800 -1.588 0.000 2.782 8 G HA2 0.588 4.550 3.960 0.003 0.000 0.304 8 G HA3 0.588 4.550 3.960 0.003 0.000 0.304 8 G C -1.212 173.384 174.900 -0.507 0.000 1.315 8 G CA -0.552 44.077 45.100 -0.786 0.000 0.791 8 G HN 0.695 nan 8.290 nan 0.000 0.519 9 A N -0.445 122.337 122.820 -0.063 0.000 2.489 9 A HA 0.524 4.846 4.320 0.003 0.000 0.289 9 A C 1.472 179.154 177.584 0.163 0.000 1.216 9 A CA 1.359 53.424 52.037 0.047 0.000 0.883 9 A CB -1.129 17.936 19.000 0.109 0.000 1.110 9 A HN 2.674 nan 8.150 nan 0.000 0.523 10 G N 1.372 110.230 108.800 0.096 0.000 2.132 10 G HA2 -0.196 3.766 3.960 0.003 0.000 0.234 10 G HA3 -0.196 3.766 3.960 0.003 0.000 0.234 10 G C -0.109 175.038 174.900 0.412 0.000 0.989 10 G CA 0.296 45.528 45.100 0.220 0.000 0.676 10 G HN 1.964 nan 8.290 nan 0.000 0.522 11 W N -1.395 120.032 121.300 0.210 0.000 3.146 11 W HA 0.810 5.472 4.660 0.002 0.000 0.319 11 W C -0.848 175.796 176.519 0.210 0.000 1.258 11 W CA -1.581 55.944 57.345 0.299 0.000 1.189 11 W CB 0.723 30.342 29.460 0.264 0.000 1.412 11 W HN 0.154 nan 8.180 nan 0.000 0.567 12 R N 1.525 122.313 120.500 0.480 0.000 2.626 12 R HA 0.666 5.008 4.340 0.003 0.000 0.274 12 R C -1.992 174.589 176.300 0.468 0.000 1.031 12 R CA -1.049 55.210 56.100 0.265 0.000 0.898 12 R CB 2.817 33.202 30.300 0.142 0.000 1.222 12 R HN 0.437 nan 8.270 nan 0.000 0.455 13 L N 1.118 122.596 121.223 0.425 0.000 2.470 13 L HA 0.755 5.097 4.340 0.003 0.000 0.268 13 L C -0.950 176.082 176.870 0.269 0.000 0.964 13 L CA -0.004 55.040 54.840 0.340 0.000 0.839 13 L CB 2.269 44.549 42.059 0.368 0.000 1.276 13 L HN 0.756 nan 8.230 nan 0.000 0.403 14 G N 3.109 112.051 108.800 0.237 0.000 2.574 14 G HA2 0.581 4.543 3.960 0.003 0.000 0.299 14 G HA3 0.581 4.543 3.960 0.003 0.000 0.299 14 G C -2.463 172.641 174.900 0.340 0.000 1.298 14 G CA -0.484 44.755 45.100 0.232 0.000 0.952 14 G HN 0.613 nan 8.290 nan 0.000 0.477 15 W N 2.008 123.355 121.300 0.078 0.000 3.211 15 W HA 0.475 5.136 4.660 0.001 0.000 0.335 15 W C -2.205 174.343 176.519 0.048 0.000 1.113 15 W CA -0.619 56.769 57.345 0.072 0.000 1.235 15 W CB 2.468 31.966 29.460 0.063 0.000 1.365 15 W HN 0.524 nan 8.180 nan 0.000 0.476 16 D N 4.063 124.070 120.400 -0.655 0.000 2.440 16 D HA 0.089 4.731 4.640 0.003 0.000 0.252 16 D C 1.156 177.039 176.300 -0.696 0.000 1.180 16 D CA -0.082 53.632 54.000 -0.478 0.000 0.894 16 D CB 1.092 41.738 40.800 -0.258 0.000 1.111 16 D HN 0.596 nan 8.370 nan 0.000 0.544 17 E N 1.239 121.153 120.200 -0.477 0.000 2.160 17 E HA -0.271 4.081 4.350 0.003 0.000 0.195 17 E C 1.250 177.740 176.600 -0.183 0.000 0.991 17 E CA 1.724 57.974 56.400 -0.249 0.000 0.810 17 E CB -0.335 29.390 29.700 0.041 0.000 0.742 17 E HN 0.437 nan 8.360 nan 0.000 0.466 18 T N -0.748 113.716 114.554 -0.151 0.000 2.962 18 T HA 0.118 4.470 4.350 0.003 0.000 0.270 18 T C 1.032 175.666 174.700 -0.111 0.000 1.088 18 T CA 0.350 62.391 62.100 -0.098 0.000 1.127 18 T CB -0.237 68.591 68.868 -0.066 0.000 0.883 18 T HN 0.366 nan 8.240 nan 0.000 0.493 19 A N 0.914 123.635 122.820 -0.165 0.000 2.492 19 A HA 0.495 4.816 4.320 0.003 0.000 0.254 19 A C 1.431 178.945 177.584 -0.116 0.000 1.091 19 A CA 0.525 52.483 52.037 -0.131 0.000 0.768 19 A CB -0.615 18.295 19.000 -0.150 0.000 1.028 19 A HN 0.832 nan 8.150 nan 0.000 0.498 20 H N 2.063 121.087 119.070 -0.078 0.000 2.423 20 H HA -0.017 4.541 4.556 0.003 0.000 0.297 20 H C 1.929 177.193 175.328 -0.107 0.000 1.075 20 H CA 2.185 58.189 56.048 -0.073 0.000 1.342 20 H CB -0.055 29.677 29.762 -0.049 0.000 1.395 20 H HN 0.887 nan 8.280 nan 0.000 0.530 21 R N -3.050 117.359 120.500 -0.152 0.000 2.635 21 R HA 0.164 4.506 4.340 0.003 0.000 0.241 21 R C -0.938 175.069 176.300 -0.488 0.000 0.941 21 R CA 0.019 55.930 56.100 -0.314 0.000 1.014 21 R CB 0.254 30.326 30.300 -0.380 0.000 1.517 21 R HN 0.369 nan 8.270 nan 0.000 0.594 22 Y N 2.219 122.494 120.300 -0.042 0.000 2.747 22 Y HA 0.456 5.008 4.550 0.004 0.000 0.362 22 Y C -1.958 173.877 175.900 -0.107 0.000 1.026 22 Y CA -2.621 55.456 58.100 -0.039 0.000 1.135 22 Y CB 1.849 40.299 38.460 -0.016 0.000 1.175 22 Y HN 0.080 nan 8.280 nan 0.000 0.643 23 P HA 0.052 nan 4.420 nan 0.000 0.236 23 P C 0.802 177.894 177.300 -0.346 0.000 1.177 23 P CA 0.603 63.445 63.100 -0.430 0.000 0.773 23 P CB 0.776 31.949 31.700 -0.879 0.000 0.878 24 G N 0.399 109.230 108.800 0.051 0.000 2.412 24 G HA2 0.567 4.529 3.960 0.003 0.000 0.318 24 G HA3 0.567 4.529 3.960 0.003 0.000 0.318 24 G C -1.691 173.312 174.900 0.171 0.000 1.146 24 G CA -0.443 44.826 45.100 0.283 0.000 0.882 24 G HN 0.230 nan 8.290 nan 0.000 0.501 25 L N 1.381 122.709 121.223 0.176 0.000 2.493 25 L HA 0.688 5.030 4.340 0.003 0.000 0.265 25 L C -0.698 176.233 176.870 0.102 0.000 0.954 25 L CA -0.864 54.044 54.840 0.113 0.000 0.844 25 L CB 2.297 44.416 42.059 0.101 0.000 1.302 25 L HN 0.616 nan 8.230 nan 0.000 0.405 26 V N 1.234 121.189 119.914 0.069 0.000 2.789 26 V HA 1.113 5.235 4.120 0.003 0.000 0.311 26 V C -0.314 175.955 176.094 0.291 0.000 1.073 26 V CA 0.278 62.654 62.300 0.127 0.000 0.921 26 V CB 1.276 32.992 31.823 -0.178 0.000 1.009 26 V HN 0.990 nan 8.190 nan 0.000 0.426 27 G N 1.785 110.876 108.800 0.486 0.000 2.506 27 G HA2 0.680 4.641 3.960 0.003 0.000 0.292 27 G HA3 0.680 4.641 3.960 0.003 0.000 0.292 27 G C -0.561 174.617 174.900 0.463 0.000 1.425 27 G CA 0.099 45.413 45.100 0.358 0.000 0.788 27 G HN 1.385 nan 8.290 nan 0.000 0.490 28 T N -2.925 111.728 114.554 0.164 0.000 2.902 28 T HA 0.488 4.840 4.350 0.003 0.000 0.287 28 T C 1.539 176.330 174.700 0.152 0.000 1.048 28 T CA 0.766 62.965 62.100 0.164 0.000 0.941 28 T CB 0.691 69.533 68.868 -0.043 0.000 1.432 28 T HN 0.345 nan 8.240 nan 0.000 0.586 29 T N 0.610 115.229 114.554 0.108 0.000 2.867 29 T HA -0.040 4.312 4.350 0.003 0.000 0.268 29 T C 0.945 175.674 174.700 0.049 0.000 1.057 29 T CA 1.447 63.578 62.100 0.051 0.000 1.136 29 T CB -0.404 68.483 68.868 0.031 0.000 0.874 29 T HN 0.592 nan 8.240 nan 0.000 0.466 30 D N -1.566 118.887 120.400 0.089 0.000 2.422 30 D HA 0.164 4.806 4.640 0.003 0.000 0.218 30 D C -0.148 176.188 176.300 0.061 0.000 1.047 30 D CA 0.172 54.216 54.000 0.074 0.000 0.885 30 D CB 0.353 41.234 40.800 0.135 0.000 1.035 30 D HN 0.335 nan 8.370 nan 0.000 0.502 31 W N 0.862 122.122 121.300 -0.067 0.000 2.639 31 W HA 0.708 5.370 4.660 0.003 0.000 0.347 31 W C -0.403 176.080 176.519 -0.060 0.000 1.067 31 W CA -0.741 56.557 57.345 -0.078 0.000 1.218 31 W CB 1.557 30.944 29.460 -0.122 0.000 1.393 31 W HN -0.237 nan 8.180 nan 0.000 0.557 32 A N 1.458 124.388 122.820 0.184 0.000 2.574 32 A HA 0.750 5.072 4.320 0.003 0.000 0.297 32 A C -2.148 175.498 177.584 0.103 0.000 1.062 32 A CA -0.737 51.376 52.037 0.126 0.000 0.686 32 A CB 1.841 20.885 19.000 0.074 0.000 1.285 32 A HN 0.698 nan 8.150 nan 0.000 0.403 33 V N 1.291 121.256 119.914 0.086 0.000 2.760 33 V HA 0.524 4.646 4.120 0.003 0.000 0.309 33 V C -0.580 175.522 176.094 0.013 0.000 1.077 33 V CA -0.475 61.850 62.300 0.042 0.000 0.910 33 V CB 1.855 33.716 31.823 0.064 0.000 1.008 33 V HN 1.010 nan 8.190 nan 0.000 0.424 34 E N 5.114 125.281 120.200 -0.055 0.000 2.343 34 E HA 0.553 4.905 4.350 0.003 0.000 0.269 34 E C -1.093 175.514 176.600 0.012 0.000 1.047 34 E CA -0.292 56.078 56.400 -0.050 0.000 0.874 34 E CB 1.489 31.073 29.700 -0.194 0.000 1.033 34 E HN 0.544 nan 8.360 nan 0.000 0.409 35 L N 1.308 122.636 121.223 0.176 0.000 2.371 35 L HA 0.378 4.720 4.340 0.003 0.000 0.262 35 L C 0.419 177.523 176.870 0.390 0.000 1.006 35 L CA -1.047 53.956 54.840 0.273 0.000 0.818 35 L CB 2.065 44.230 42.059 0.176 0.000 1.354 35 L HN 0.619 nan 8.230 nan 0.000 0.415 36 T N -1.643 113.113 114.554 0.337 0.000 2.828 36 T HA 0.340 4.692 4.350 0.003 0.000 0.290 36 T C 1.196 176.032 174.700 0.227 0.000 1.019 36 T CA 0.068 62.264 62.100 0.160 0.000 1.031 36 T CB 1.526 70.420 68.868 0.043 0.000 1.001 36 T HN 0.679 nan 8.240 nan 0.000 0.531 37 A N 1.501 124.466 122.820 0.242 0.000 1.908 37 A HA 0.105 4.427 4.320 0.003 0.000 0.218 37 A C 2.697 180.423 177.584 0.237 0.000 1.181 37 A CA 2.075 54.368 52.037 0.427 0.000 0.627 37 A CB -1.618 17.648 19.000 0.443 0.000 0.818 37 A HN 1.314 nan 8.150 nan 0.000 0.445 38 A N -0.268 122.633 122.820 0.134 0.000 1.940 38 A HA -0.073 4.249 4.320 0.003 0.000 0.219 38 A C 1.278 178.877 177.584 0.024 0.000 1.176 38 A CA 1.310 53.379 52.037 0.053 0.000 0.631 38 A CB -0.361 18.670 19.000 0.052 0.000 0.814 38 A HN 0.687 nan 8.150 nan 0.000 0.446 42 D N -0.073 120.204 120.400 -0.205 0.000 2.144 42 D HA -0.028 4.614 4.640 0.003 0.000 0.200 42 D C 1.502 177.765 176.300 -0.062 0.000 0.978 42 D CA 1.585 55.526 54.000 -0.099 0.000 0.833 42 D CB -0.325 40.463 40.800 -0.020 0.000 0.961 42 D HN 0.436 nan 8.370 nan 0.000 0.470 43 F N 1.244 121.111 119.950 -0.139 0.000 2.075 43 F HA -0.264 4.265 4.527 0.002 0.000 0.297 43 F C 2.251 177.954 175.800 -0.163 0.000 1.113 43 F CA 1.342 59.277 58.000 -0.109 0.000 1.218 43 F CB -0.380 38.590 39.000 -0.049 0.000 0.984 43 F HN -0.007 nan 8.300 nan 0.000 0.472 44 C N 0.819 120.064 119.300 -0.092 0.000 2.413 44 C HA -0.183 4.279 4.460 0.003 0.000 0.277 44 C C 2.823 177.636 174.990 -0.294 0.000 1.228 44 C CA 1.467 60.351 59.018 -0.223 0.000 1.731 44 C CB -1.451 26.204 27.740 -0.143 0.000 2.042 44 C HN 0.546 nan 8.230 nan 0.000 0.468 45 R N 0.586 120.941 120.500 -0.242 0.000 2.083 45 R HA -0.134 4.208 4.340 0.003 0.000 0.237 45 R C 2.036 178.208 176.300 -0.212 0.000 1.137 45 R CA 1.661 57.641 56.100 -0.200 0.000 0.951 45 R CB -0.323 29.880 30.300 -0.161 0.000 0.851 45 R HN 0.526 nan 8.270 nan 0.000 0.434 46 L N -0.230 120.849 121.223 -0.239 0.000 2.131 46 L HA -0.077 4.264 4.340 0.003 0.000 0.206 46 L C 2.419 179.101 176.870 -0.313 0.000 1.087 46 L CA 0.452 55.148 54.840 -0.242 0.000 0.767 46 L CB -0.228 41.705 42.059 -0.210 0.000 0.917 46 L HN 0.076 nan 8.230 nan 0.000 0.441 47 V N -0.061 119.577 119.914 -0.461 0.000 2.287 47 V HA -0.326 3.796 4.120 0.003 0.000 0.248 47 V C 2.468 178.372 176.094 -0.316 0.000 1.053 47 V CA 1.824 63.829 62.300 -0.492 0.000 1.027 47 V CB -0.497 30.845 31.823 -0.801 0.000 0.646 47 V HN 0.509 nan 8.190 nan 0.000 0.447 48 Q N -0.749 118.873 119.800 -0.297 0.000 2.119 48 Q HA -0.261 4.080 4.340 0.003 0.000 0.201 48 Q C 2.360 178.285 176.000 -0.126 0.000 0.972 48 Q CA 1.691 57.379 55.803 -0.192 0.000 0.847 48 Q CB -0.206 28.388 28.738 -0.239 0.000 0.903 48 Q HN 0.674 nan 8.270 nan 0.000 0.433 49 Q N 0.780 120.490 119.800 -0.150 0.000 2.050 49 Q HA -0.184 4.158 4.340 0.003 0.000 0.202 49 Q C 2.093 178.014 176.000 -0.133 0.000 0.980 49 Q CA 1.120 56.849 55.803 -0.123 0.000 0.840 49 Q CB -0.023 28.638 28.738 -0.129 0.000 0.898 49 Q HN 0.401 nan 8.270 nan 0.000 0.424 50 L N 0.173 121.294 121.223 -0.170 0.000 2.017 50 L HA -0.176 4.166 4.340 0.003 0.000 0.208 50 L C 2.651 179.413 176.870 -0.181 0.000 1.073 50 L CA 1.055 55.780 54.840 -0.192 0.000 0.745 50 L CB -0.707 41.217 42.059 -0.225 0.000 0.894 50 L HN 0.288 nan 8.230 nan 0.000 0.432 51 A N -0.003 122.750 122.820 -0.113 0.000 1.917 51 A HA -0.264 4.058 4.320 0.003 0.000 0.219 51 A C 2.149 179.708 177.584 -0.041 0.000 1.182 51 A CA 2.077 54.101 52.037 -0.022 0.000 0.633 51 A CB -0.486 18.526 19.000 0.020 0.000 0.819 51 A HN 0.512 nan 8.150 nan 0.000 0.448 52 E N -1.294 118.873 120.200 -0.054 0.000 2.112 52 E HA -0.077 4.275 4.350 0.003 0.000 0.190 52 E C 2.080 178.642 176.600 -0.063 0.000 0.979 52 E CA 1.225 57.599 56.400 -0.044 0.000 0.814 52 E CB -0.247 29.433 29.700 -0.034 0.000 0.762 52 E HN 0.589 nan 8.360 nan 0.000 0.460 53 T N 1.565 116.065 114.554 -0.091 0.000 2.652 53 T HA -0.158 4.194 4.350 0.003 0.000 0.267 53 T C 1.970 176.605 174.700 -0.108 0.000 1.039 53 T CA 1.056 63.097 62.100 -0.099 0.000 1.153 53 T CB -0.204 68.591 68.868 -0.122 0.000 0.863 53 T HN 0.105 nan 8.240 nan 0.000 0.428 54 I N 1.217 121.693 120.570 -0.156 0.000 2.226 54 I HA -0.160 4.012 4.170 0.003 0.000 0.245 54 I C 2.882 178.952 176.117 -0.079 0.000 1.100 54 I CA 1.100 62.293 61.300 -0.178 0.000 1.374 54 I CB -0.448 37.318 38.000 -0.390 0.000 1.057 54 I HN 0.189 nan 8.210 nan 0.000 0.413 55 A N 0.643 123.437 122.820 -0.044 0.000 1.969 55 A HA -0.074 4.248 4.320 0.003 0.000 0.218 55 A C 2.439 180.012 177.584 -0.018 0.000 1.169 55 A CA 1.583 53.614 52.037 -0.009 0.000 0.635 55 A CB -0.644 18.356 19.000 0.001 0.000 0.810 55 A HN 0.431 nan 8.150 nan 0.000 0.445 56 A N -0.456 122.345 122.820 -0.032 0.000 2.168 56 A HA 0.236 4.558 4.320 0.003 0.000 0.215 56 A C 0.923 178.491 177.584 -0.027 0.000 1.152 56 A CA 0.041 52.060 52.037 -0.029 0.000 0.716 56 A CB -0.522 18.457 19.000 -0.034 0.000 0.794 56 A HN 0.480 nan 8.150 nan 0.000 0.465 57 I N 1.194 121.746 120.570 -0.030 0.000 2.618 57 I HA 0.159 4.331 4.170 0.003 0.000 0.284 57 I C 1.015 177.127 176.117 -0.009 0.000 1.146 57 I CA -0.369 60.918 61.300 -0.021 0.000 1.425 57 I CB 0.783 38.769 38.000 -0.023 0.000 1.383 57 I HN 0.276 nan 8.210 nan 0.000 0.562 58 A N 9.273 132.089 122.820 -0.007 0.000 2.498 58 A HA 0.346 4.668 4.320 0.003 0.000 0.239 58 A C -1.964 175.622 177.584 0.003 0.000 1.068 58 A CA -0.916 51.119 52.037 -0.003 0.000 0.766 58 A CB -0.570 18.427 19.000 -0.004 0.000 1.003 58 A HN 0.552 nan 8.150 nan 0.000 0.497 59 P HA 0.396 nan 4.420 nan 0.000 0.274 59 P C -0.833 176.468 177.300 0.001 0.000 1.237 59 P CA -0.109 62.995 63.100 0.006 0.000 0.793 59 P CB 0.842 32.544 31.700 0.003 0.000 0.977 60 E N 0.516 120.716 120.200 -0.001 0.000 2.321 60 E HA 0.324 4.676 4.350 0.003 0.000 0.278 60 E C -0.495 176.089 176.600 -0.027 0.000 0.902 60 E CA -0.943 55.451 56.400 -0.010 0.000 0.758 60 E CB 1.207 30.905 29.700 -0.003 0.000 1.213 60 E HN 0.141 nan 8.360 nan 0.000 0.426 64 E N 0.535 120.781 120.200 0.076 0.000 2.152 64 E HA -0.034 4.317 4.350 0.003 0.000 0.192 64 E C 0.021 176.693 176.600 0.121 0.000 0.983 64 E CA 0.682 57.130 56.400 0.080 0.000 0.818 64 E CB 0.327 30.055 29.700 0.048 0.000 0.758 64 E HN 0.392 nan 8.360 nan 0.000 0.467 65 E N 1.263 121.542 120.200 0.132 0.000 2.212 65 E HA 0.327 4.678 4.350 0.003 0.000 0.268 65 E C -0.744 175.929 176.600 0.122 0.000 0.902 65 E CA -0.766 55.696 56.400 0.104 0.000 0.779 65 E CB 1.855 31.583 29.700 0.046 0.000 1.172 65 E HN 0.122 nan 8.360 nan 0.000 0.409 66 R N 1.240 121.727 120.500 -0.022 0.000 2.543 66 R HA 0.174 4.516 4.340 0.003 0.000 0.277 66 R C 0.226 176.410 176.300 -0.192 0.000 1.074 66 R CA -0.539 55.360 56.100 -0.337 0.000 1.076 66 R CB 0.030 30.067 30.300 -0.438 0.000 0.993 66 R HN 0.228 nan 8.270 nan 0.000 0.459 67 L N 0.121 121.218 121.223 -0.210 0.000 2.375 67 L HA 0.342 4.684 4.340 0.003 0.000 0.271 67 L C -0.274 176.511 176.870 -0.142 0.000 1.107 67 L CA -0.076 54.683 54.840 -0.135 0.000 0.806 67 L CB 0.785 42.770 42.059 -0.124 0.000 1.146 67 L HN 0.505 nan 8.230 nan 0.000 0.447 68 Q N 4.029 123.765 119.800 -0.107 0.000 2.589 68 Q HA 0.500 4.842 4.340 0.003 0.000 0.245 68 Q C -1.961 173.986 176.000 -0.089 0.000 0.931 68 Q CA -0.165 55.587 55.803 -0.084 0.000 0.730 68 Q CB 1.137 29.850 28.738 -0.042 0.000 1.315 68 Q HN 0.940 nan 8.270 nan 0.000 0.469 69 I N 3.098 123.588 120.570 -0.133 0.000 2.569 69 I HA 0.457 4.629 4.170 0.003 0.000 0.296 69 I C -0.109 175.895 176.117 -0.189 0.000 1.028 69 I CA -0.749 60.464 61.300 -0.146 0.000 1.082 69 I CB 2.195 40.084 38.000 -0.184 0.000 1.264 69 I HN 0.527 nan 8.210 nan 0.000 0.429 70 E N 4.990 125.086 120.200 -0.174 0.000 2.343 70 E HA 0.867 5.218 4.350 0.003 0.000 0.270 70 E C -1.650 174.811 176.600 -0.233 0.000 0.895 70 E CA -1.130 55.096 56.400 -0.290 0.000 0.767 70 E CB 2.739 32.296 29.700 -0.238 0.000 1.248 70 E HN 0.603 nan 8.360 nan 0.000 0.440 71 A N 2.161 124.794 122.820 -0.312 0.000 2.422 71 A HA 0.605 4.927 4.320 0.003 0.000 0.302 71 A C -1.101 176.371 177.584 -0.187 0.000 1.041 71 A CA -0.709 51.209 52.037 -0.197 0.000 0.708 71 A CB 1.431 20.317 19.000 -0.190 0.000 1.257 71 A HN 0.799 nan 8.150 nan 0.000 0.414 72 E N 0.370 120.540 120.200 -0.050 0.000 2.408 72 E HA 0.751 5.103 4.350 0.003 0.000 0.275 72 E C -0.571 176.054 176.600 0.042 0.000 0.935 72 E CA -0.612 55.816 56.400 0.046 0.000 0.775 72 E CB 1.904 31.741 29.700 0.227 0.000 1.277 72 E HN 0.793 nan 8.360 nan 0.000 0.455 73 S N 0.271 116.008 115.700 0.062 0.000 2.745 73 S HA 0.675 5.146 4.470 0.003 0.000 0.306 73 S C 0.973 175.613 174.600 0.067 0.000 1.137 73 S CA -0.318 57.909 58.200 0.046 0.000 0.900 73 S CB 1.157 64.372 63.200 0.026 0.000 1.176 73 S HN 0.831 nan 8.310 nan 0.000 0.520 74 A N 0.202 123.052 122.820 0.050 0.000 1.978 74 A HA 0.061 4.383 4.320 0.003 0.000 0.220 74 A C 1.917 179.540 177.584 0.065 0.000 1.170 74 A CA 1.476 53.544 52.037 0.052 0.000 0.636 74 A CB -1.101 17.922 19.000 0.038 0.000 0.810 74 A HN 0.758 nan 8.150 nan 0.000 0.448 75 L N -1.813 119.453 121.223 0.072 0.000 2.298 75 L HA 0.241 4.583 4.340 0.003 0.000 0.209 75 L C 0.222 177.162 176.870 0.118 0.000 1.084 75 L CA 0.132 55.024 54.840 0.087 0.000 0.816 75 L CB -0.097 42.010 42.059 0.080 0.000 0.967 75 L HN 0.528 nan 8.230 nan 0.000 0.460 76 L N -5.010 116.294 121.223 0.135 0.000 2.568 76 L HA 0.595 4.937 4.340 0.003 0.000 0.257 76 L C -1.604 175.409 176.870 0.239 0.000 1.024 76 L CA -0.804 54.151 54.840 0.191 0.000 0.854 76 L CB 1.294 43.473 42.059 0.200 0.000 1.460 76 L HN -0.071 nan 8.230 nan 0.000 0.409 77 W N 1.930 123.267 121.300 0.062 0.000 2.739 77 W HA 0.852 5.514 4.660 0.003 0.000 0.331 77 W C -2.226 174.328 176.519 0.058 0.000 1.049 77 W CA -0.639 56.731 57.345 0.042 0.000 1.234 77 W CB 1.641 31.121 29.460 0.033 0.000 1.404 77 W HN 0.642 nan 8.180 nan 0.000 0.477 78 L N 4.812 125.686 121.223 -0.582 0.000 2.370 78 L HA 0.556 4.898 4.340 0.003 0.000 0.266 78 L C -0.600 175.638 176.870 -1.053 0.000 1.002 78 L CA -0.993 53.479 54.840 -0.614 0.000 0.818 78 L CB 2.344 44.196 42.059 -0.345 0.000 1.325 78 L HN 0.454 nan 8.230 nan 0.000 0.418 79 E N 1.813 121.538 120.200 -0.791 0.000 2.278 79 E HA 0.599 4.951 4.350 0.003 0.000 0.272 79 E C -1.573 174.881 176.600 -0.243 0.000 0.890 79 E CA -0.673 55.365 56.400 -0.603 0.000 0.770 79 E CB 2.184 31.482 29.700 -0.671 0.000 1.212 79 E HN 0.654 nan 8.360 nan 0.000 0.415 80 A N 4.160 126.863 122.820 -0.194 0.000 2.301 80 A HA 0.531 4.853 4.320 0.003 0.000 0.298 80 A C -0.410 177.125 177.584 -0.081 0.000 1.185 80 A CA -0.350 51.634 52.037 -0.088 0.000 0.830 80 A CB 1.118 19.956 19.000 -0.271 0.000 1.112 80 A HN 0.536 nan 8.150 nan 0.000 0.508 81 E N 1.284 121.488 120.200 0.007 0.000 2.304 81 E HA 0.559 4.911 4.350 0.003 0.000 0.277 81 E C 0.047 176.626 176.600 -0.035 0.000 0.898 81 E CA 0.503 56.878 56.400 -0.041 0.000 0.764 81 E CB 1.823 31.507 29.700 -0.026 0.000 1.216 81 E HN 1.405 nan 8.360 nan 0.000 0.419 82 G N 3.152 111.844 108.800 -0.181 0.000 2.174 82 G HA2 0.017 3.979 3.960 0.003 0.000 0.070 82 G HA3 0.017 3.979 3.960 0.003 0.000 0.070 82 G C -1.418 173.113 174.900 -0.617 0.000 1.120 82 G CA -0.404 44.492 45.100 -0.339 0.000 1.194 82 G HN 0.313 nan 8.290 nan 0.000 0.435 83 F N 0.223 120.237 119.950 0.108 0.000 2.620 83 F HA 0.750 5.279 4.527 0.003 0.000 0.320 83 F C 1.441 177.317 175.800 0.127 0.000 1.069 83 F CA 0.022 58.067 58.000 0.076 0.000 0.953 83 F CB 1.740 40.776 39.000 0.060 0.000 1.322 83 F HN 0.761 nan 8.300 nan 0.000 0.479 84 A N 0.246 123.228 122.820 0.271 0.000 1.978 84 A HA -0.185 4.137 4.320 0.003 0.000 0.220 84 A C 1.625 179.376 177.584 0.278 0.000 1.170 84 A CA 2.226 54.373 52.037 0.184 0.000 0.636 84 A CB -0.858 18.197 19.000 0.091 0.000 0.810 84 A HN 0.783 nan 8.150 nan 0.000 0.448 85 D N -1.387 119.154 120.400 0.234 0.000 2.339 85 D HA 0.390 5.032 4.640 0.003 0.000 0.217 85 D C 0.242 176.630 176.300 0.146 0.000 1.050 85 D CA 0.802 54.897 54.000 0.158 0.000 0.856 85 D CB -0.031 40.817 40.800 0.081 0.000 0.922 85 D HN 0.477 nan 8.370 nan 0.000 0.518 86 A N 0.368 123.328 122.820 0.233 0.000 2.599 86 A HA 0.485 4.807 4.320 0.003 0.000 0.300 86 A C -1.646 176.065 177.584 0.210 0.000 1.151 86 A CA -1.096 51.026 52.037 0.142 0.000 0.883 86 A CB -0.412 18.680 19.000 0.155 0.000 1.480 86 A HN 0.265 nan 8.150 nan 0.000 0.401 87 Y N -0.787 119.543 120.300 0.050 0.000 2.477 87 Y HA 0.846 5.398 4.550 0.003 0.000 0.347 87 Y C -0.170 175.739 175.900 0.015 0.000 0.981 87 Y CA -1.246 56.858 58.100 0.007 0.000 1.033 87 Y CB 0.908 39.352 38.460 -0.027 0.000 1.245 87 Y HN 0.459 nan 8.280 nan 0.000 0.455 88 E N 1.589 121.881 120.200 0.154 0.000 2.349 88 E HA 0.463 4.815 4.350 0.003 0.000 0.262 88 E C -1.672 175.041 176.600 0.189 0.000 1.088 88 E CA -0.651 55.824 56.400 0.125 0.000 0.899 88 E CB 1.052 30.812 29.700 0.100 0.000 1.044 88 E HN 0.620 nan 8.360 nan 0.000 0.420 89 L N 2.410 123.754 121.223 0.202 0.000 2.376 89 L HA 0.410 4.752 4.340 0.003 0.000 0.275 89 L C -1.087 175.960 176.870 0.295 0.000 0.987 89 L CA -0.081 54.883 54.840 0.206 0.000 0.828 89 L CB 1.295 43.447 42.059 0.156 0.000 1.249 89 L HN 0.428 nan 8.230 nan 0.000 0.409 90 R N 3.626 124.229 120.500 0.172 0.000 2.589 90 R HA 0.783 5.124 4.340 0.003 0.000 0.293 90 R C -1.543 174.890 176.300 0.222 0.000 0.963 90 R CA -0.910 55.315 56.100 0.209 0.000 0.905 90 R CB 2.048 32.470 30.300 0.203 0.000 1.144 90 R HN 0.482 nan 8.270 nan 0.000 0.459 91 L N 3.655 125.077 121.223 0.331 0.000 2.408 91 L HA 0.602 4.944 4.340 0.003 0.000 0.268 91 L C -1.494 175.590 176.870 0.356 0.000 0.986 91 L CA -0.365 54.698 54.840 0.372 0.000 0.820 91 L CB 1.823 44.182 42.059 0.499 0.000 1.303 91 L HN 0.580 nan 8.230 nan 0.000 0.411 92 I N 5.541 126.362 120.570 0.419 0.000 2.499 92 I HA 0.365 4.537 4.170 0.003 0.000 0.288 92 I C -0.790 175.473 176.117 0.244 0.000 1.048 92 I CA -0.606 60.863 61.300 0.282 0.000 1.062 92 I CB 1.933 40.059 38.000 0.210 0.000 1.238 92 I HN 0.479 nan 8.210 nan 0.000 0.426 93 L N 4.633 125.957 121.223 0.169 0.000 2.395 93 L HA 0.436 4.778 4.340 0.003 0.000 0.269 93 L C 1.221 178.158 176.870 0.111 0.000 1.133 93 L CA -0.053 54.876 54.840 0.148 0.000 0.812 93 L CB 1.510 43.645 42.059 0.126 0.000 1.125 93 L HN 0.774 nan 8.230 nan 0.000 0.452 94 A N 1.686 124.570 122.820 0.106 0.000 1.997 94 A HA 0.135 4.457 4.320 0.003 0.000 0.212 94 A C 1.021 178.644 177.584 0.065 0.000 1.178 94 A CA 0.342 52.424 52.037 0.075 0.000 0.698 94 A CB 0.096 19.141 19.000 0.075 0.000 0.842 94 A HN 0.657 nan 8.150 nan 0.000 0.458 95 S N 0.448 116.196 115.700 0.080 0.000 2.654 95 S HA 0.458 4.930 4.470 0.003 0.000 0.283 95 S C -0.105 174.547 174.600 0.086 0.000 1.180 95 S CA -0.569 57.678 58.200 0.079 0.000 1.021 95 S CB 0.880 64.136 63.200 0.092 0.000 1.018 95 S HN 0.485 nan 8.310 nan 0.000 0.532 96 D N 1.117 121.565 120.400 0.080 0.000 3.417 96 D HA -0.251 4.391 4.640 0.003 0.000 0.163 96 D C 0.359 176.698 176.300 0.066 0.000 1.070 96 D CA 1.171 55.223 54.000 0.087 0.000 1.047 96 D CB -0.413 40.472 40.800 0.143 0.000 0.514 96 D HN 0.698 nan 8.370 nan 0.000 0.532 97 R N 2.313 122.848 120.500 0.059 0.000 2.343 97 R HA 0.188 4.529 4.340 0.003 0.000 0.326 97 R C 0.025 176.347 176.300 0.037 0.000 1.055 97 R CA 0.000 56.119 56.100 0.032 0.000 0.961 97 R CB 0.342 30.644 30.300 0.004 0.000 0.978 97 R HN 0.203 nan 8.270 nan 0.000 0.443 98 R N 2.591 123.115 120.500 0.039 0.000 2.531 98 R HA 0.371 4.713 4.340 0.003 0.000 0.273 98 R C -0.641 175.686 176.300 0.045 0.000 1.070 98 R CA -0.630 55.498 56.100 0.045 0.000 1.112 98 R CB 1.514 31.835 30.300 0.036 0.000 1.049 98 R HN 0.321 nan 8.270 nan 0.000 0.508 99 V N 1.154 121.100 119.914 0.054 0.000 2.888 99 V HA 0.222 4.344 4.120 0.003 0.000 0.309 99 V C -0.645 175.473 176.094 0.039 0.000 1.114 99 V CA -0.854 61.476 62.300 0.051 0.000 0.940 99 V CB 2.039 33.903 31.823 0.068 0.000 1.021 99 V HN 0.779 nan 8.190 nan 0.000 0.426 100 E N 2.709 122.899 120.200 -0.016 0.000 2.166 100 E HA 0.791 5.143 4.350 0.003 0.000 0.275 100 E C -0.781 175.736 176.600 -0.139 0.000 0.941 100 E CA -0.470 55.910 56.400 -0.032 0.000 0.784 100 E CB 1.887 31.553 29.700 -0.056 0.000 1.115 100 E HN 0.926 nan 8.360 nan 0.000 0.399 101 A N 3.147 125.912 122.820 -0.093 0.000 2.469 101 A HA 0.694 5.016 4.320 0.003 0.000 0.299 101 A C -1.510 175.936 177.584 -0.230 0.000 1.098 101 A CA -0.710 51.162 52.037 -0.274 0.000 0.737 101 A CB 1.839 20.666 19.000 -0.288 0.000 1.312 101 A HN 0.688 nan 8.150 nan 0.000 0.414 102 C N 1.897 120.919 119.300 -0.463 0.000 2.811 102 C HA 0.723 5.185 4.460 0.003 0.000 0.352 102 C C -1.961 172.834 174.990 -0.325 0.000 1.098 102 C CA -0.643 58.244 59.018 -0.218 0.000 1.295 102 C CB 0.273 27.932 27.740 -0.136 0.000 1.758 102 C HN 0.743 nan 8.230 nan 0.000 0.488 103 W N 6.042 127.367 121.300 0.041 0.000 2.376 103 W HA 0.343 5.005 4.660 0.003 0.000 0.312 103 W C -2.179 174.352 176.519 0.021 0.000 1.060 103 W CA -1.929 55.446 57.345 0.050 0.000 1.221 103 W CB 1.700 31.201 29.460 0.069 0.000 1.281 103 W HN 0.580 nan 8.180 nan 0.000 0.456 104 P HA -0.017 nan 4.420 nan 0.000 0.269 104 P C 0.632 177.992 177.300 0.100 0.000 1.217 104 P CA 0.442 63.615 63.100 0.121 0.000 0.783 104 P CB 0.853 32.609 31.700 0.094 0.000 0.898 105 A N 2.697 125.542 122.820 0.041 0.000 1.948 105 A HA -0.229 4.093 4.320 0.003 0.000 0.220 105 A C 2.276 179.833 177.584 -0.045 0.000 1.177 105 A CA 2.526 54.540 52.037 -0.039 0.000 0.636 105 A CB -1.654 17.343 19.000 -0.005 0.000 0.815 105 A HN 0.603 nan 8.150 nan 0.000 0.449 106 A N -0.452 122.383 122.820 0.024 0.000 1.908 106 A HA 0.129 4.451 4.320 0.003 0.000 0.218 106 A C 2.438 180.057 177.584 0.059 0.000 1.181 106 A CA 2.195 54.257 52.037 0.041 0.000 0.627 106 A CB -0.846 18.197 19.000 0.072 0.000 0.818 106 A HN 1.143 nan 8.150 nan 0.000 0.445 107 A N -0.956 121.931 122.820 0.112 0.000 2.021 107 A HA 0.228 4.550 4.320 0.003 0.000 0.216 107 A C 2.123 179.682 177.584 -0.041 0.000 1.163 107 A CA 1.122 53.269 52.037 0.183 0.000 0.676 107 A CB -0.590 18.652 19.000 0.404 0.000 0.818 107 A HN 0.298 nan 8.150 nan 0.000 0.453 108 V N 1.000 120.844 119.914 -0.116 0.000 2.255 108 V HA -0.188 3.933 4.120 0.003 0.000 0.247 108 V C -0.115 175.773 176.094 -0.343 0.000 1.051 108 V CA 2.690 64.822 62.300 -0.280 0.000 1.018 108 V CB -1.527 30.069 31.823 -0.379 0.000 0.641 108 V HN 0.384 nan 8.190 nan 0.000 0.445 109 P HA -0.161 nan 4.420 nan 0.000 0.216 109 P C 1.614 178.745 177.300 -0.280 0.000 1.150 109 P CA 2.105 65.066 63.100 -0.231 0.000 0.837 109 P CB -0.157 31.453 31.700 -0.150 0.000 0.786 110 A N -0.770 121.837 122.820 -0.355 0.000 1.897 110 A HA -0.141 4.181 4.320 0.003 0.000 0.215 110 A C 2.137 179.085 177.584 -1.060 0.000 1.181 110 A CA 1.256 52.986 52.037 -0.512 0.000 0.620 110 A CB -1.623 17.230 19.000 -0.244 0.000 0.821 110 A HN 0.150 nan 8.150 nan 0.000 0.443 111 L N 0.128 120.605 121.223 -1.244 0.000 2.012 111 L HA -0.143 4.199 4.340 0.003 0.000 0.210 111 L C 2.389 178.912 176.870 -0.578 0.000 1.073 111 L CA 2.060 56.271 54.840 -1.047 0.000 0.748 111 L CB -0.588 41.014 42.059 -0.762 0.000 0.891 111 L HN 0.160 nan 8.230 nan 0.000 0.431 112 V N 0.130 119.784 119.914 -0.433 0.000 2.287 112 V HA -0.332 3.790 4.120 0.003 0.000 0.248 112 V C 2.816 178.828 176.094 -0.136 0.000 1.053 112 V CA 1.779 63.920 62.300 -0.265 0.000 1.027 112 V CB -1.455 30.261 31.823 -0.178 0.000 0.646 112 V HN 0.637 nan 8.190 nan 0.000 0.447 113 A N -0.072 122.666 122.820 -0.137 0.000 1.940 113 A HA -0.166 4.156 4.320 0.003 0.000 0.219 113 A C 2.426 179.991 177.584 -0.032 0.000 1.176 113 A CA 2.233 54.255 52.037 -0.025 0.000 0.631 113 A CB -0.795 18.155 19.000 -0.083 0.000 0.814 113 A HN 0.603 nan 8.150 nan 0.000 0.446 114 A N -0.201 122.499 122.820 -0.201 0.000 1.902 114 A HA -0.133 4.189 4.320 0.003 0.000 0.217 114 A C 2.458 180.032 177.584 -0.016 0.000 1.181 114 A CA 2.618 54.593 52.037 -0.103 0.000 0.623 114 A CB -1.544 17.307 19.000 -0.248 0.000 0.818 114 A HN 0.892 nan 8.150 nan 0.000 0.443 115 T N -2.842 111.665 114.554 -0.077 0.000 2.849 115 T HA -0.235 4.117 4.350 0.003 0.000 0.270 115 T C 1.636 176.257 174.700 -0.130 0.000 1.066 115 T CA 1.686 63.738 62.100 -0.079 0.000 1.130 115 T CB -0.814 67.947 68.868 -0.179 0.000 0.864 115 T HN 0.640 nan 8.240 nan 0.000 0.481 116 H N 1.479 120.528 119.070 -0.035 0.000 2.524 116 H HA 0.036 4.593 4.556 0.002 0.000 0.282 116 H C 2.570 177.888 175.328 -0.017 0.000 1.016 116 H CA 1.695 57.727 56.048 -0.027 0.000 1.270 116 H CB -0.290 29.447 29.762 -0.041 0.000 1.394 116 H HN 0.694 nan 8.280 nan 0.000 0.568 117 T N -1.040 113.566 114.554 0.088 0.000 3.148 117 T HA 0.019 4.371 4.350 0.003 0.000 0.253 117 T C 0.720 175.419 174.700 -0.001 0.000 1.134 117 T CA -0.026 62.105 62.100 0.053 0.000 1.051 117 T CB -0.356 68.556 68.868 0.073 0.000 0.959 117 T HN -0.113 nan 8.240 nan 0.000 0.525 118 L N 2.078 123.282 121.223 -0.031 0.000 2.475 118 L HA 0.399 4.740 4.340 0.003 0.000 0.253 118 L C 1.283 178.061 176.870 -0.155 0.000 1.137 118 L CA -0.196 54.546 54.840 -0.163 0.000 1.058 118 L CB 0.427 42.397 42.059 -0.149 0.000 1.382 118 L HN 0.008 nan 8.230 nan 0.000 0.416 119 K N -0.003 120.320 120.400 -0.129 0.000 2.504 119 K HA 0.191 4.513 4.320 0.003 0.000 0.195 119 K C 1.295 177.820 176.600 -0.126 0.000 1.036 119 K CA 0.544 56.783 56.287 -0.080 0.000 0.984 119 K CB -0.172 32.304 32.500 -0.040 0.000 0.788 119 K HN 0.767 nan 8.250 nan 0.000 0.488 120 G N -0.732 107.903 108.800 -0.275 0.000 2.525 120 G HA2 0.578 4.540 3.960 0.003 0.000 0.287 120 G HA3 0.578 4.540 3.960 0.003 0.000 0.287 120 G C -0.218 174.476 174.900 -0.343 0.000 1.350 120 G CA -0.446 44.466 45.100 -0.313 0.000 1.039 120 G HN 0.233 nan 8.290 nan 0.000 0.513 121 F N 0.000 119.881 119.950 -0.116 0.000 2.286 121 F HA 0.000 4.529 4.527 0.004 0.000 0.279 121 F CA 0.000 57.943 58.000 -0.095 0.000 1.383 121 F CB 0.000 38.926 39.000 -0.123 0.000 1.145 121 F HN 0.000 nan 8.300 nan 0.000 0.574