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 3mhy_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKLVMAIIKP FKLDEVREAL TSLGIQGLTV SEVKGFGRQK GQTEIYRGAE DATA SEQUENCE YSVSFLPKVK VEVAVSDDQY EQVVEAIQKA ANTGRIGDGK IFVLDIAQAV DATA SEQUENCE RIRTGETNTE AL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.255 176.300 -0.075 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 K N 1.900 122.255 120.400 -0.074 0.000 2.468 2 K HA 0.652 4.971 4.320 -0.001 0.000 0.252 2 K C -1.819 174.752 176.600 -0.049 0.000 0.932 2 K CA -0.771 55.443 56.287 -0.121 0.000 0.794 2 K CB 2.874 35.218 32.500 -0.261 0.000 1.241 2 K HN 0.636 nan 8.250 nan 0.000 0.428 3 L N 3.009 124.207 121.223 -0.042 0.000 2.262 3 L HA 0.301 4.640 4.340 -0.001 0.000 0.288 3 L C -0.965 175.914 176.870 0.015 0.000 1.035 3 L CA -0.570 54.267 54.840 -0.006 0.000 0.820 3 L CB 1.256 43.313 42.059 -0.003 0.000 1.204 3 L HN 0.302 nan 8.230 nan 0.000 0.424 4 V N 6.777 126.714 119.914 0.038 0.000 2.385 4 V HA 0.353 4.472 4.120 -0.001 0.000 0.269 4 V C 0.280 176.402 176.094 0.047 0.000 1.043 4 V CA -0.198 62.138 62.300 0.060 0.000 0.906 4 V CB 1.089 32.960 31.823 0.080 0.000 0.995 4 V HN 0.820 nan 8.190 nan 0.000 0.467 5 M N 5.345 124.981 119.600 0.061 0.000 2.078 5 M HA 0.725 5.205 4.480 -0.001 0.000 0.320 5 M C -0.417 175.893 176.300 0.016 0.000 0.969 5 M CA -0.431 54.905 55.300 0.061 0.000 0.929 5 M CB 1.237 33.910 32.600 0.120 0.000 1.504 5 M HN 0.706 nan 8.290 nan 0.000 0.419 6 A N 6.104 128.915 122.820 -0.015 0.000 2.331 6 A HA 0.759 5.079 4.320 -0.001 0.000 0.320 6 A C -0.991 176.561 177.584 -0.053 0.000 1.138 6 A CA -0.736 51.261 52.037 -0.068 0.000 0.790 6 A CB 0.922 19.884 19.000 -0.065 0.000 1.206 6 A HN 0.754 nan 8.150 nan 0.000 0.470 7 I N 4.356 124.879 120.570 -0.080 0.000 2.328 7 I HA 0.408 4.577 4.170 -0.001 0.000 0.287 7 I C -0.034 176.047 176.117 -0.059 0.000 1.012 7 I CA -0.092 61.182 61.300 -0.044 0.000 1.195 7 I CB 0.334 38.326 38.000 -0.014 0.000 1.350 7 I HN 0.701 nan 8.210 nan 0.000 0.464 8 I N 2.532 123.070 120.570 -0.054 0.000 3.108 8 I HA 0.574 4.743 4.170 -0.001 0.000 0.312 8 I C -0.185 175.890 176.117 -0.069 0.000 1.095 8 I CA -1.264 59.988 61.300 -0.079 0.000 1.000 8 I CB 1.992 39.924 38.000 -0.113 0.000 1.229 8 I HN 0.278 nan 8.210 nan 0.000 0.454 9 K N 2.843 123.182 120.400 -0.102 0.000 2.448 9 K HA 0.183 4.502 4.320 -0.001 0.000 0.278 9 K C -1.863 174.668 176.600 -0.115 0.000 1.009 9 K CA -0.999 55.249 56.287 -0.064 0.000 0.995 9 K CB 0.516 32.995 32.500 -0.035 0.000 0.917 9 K HN 0.402 nan 8.250 nan 0.000 0.481 10 P HA -0.206 nan 4.420 nan 0.000 0.216 10 P C 0.911 178.221 177.300 0.017 0.000 1.150 10 P CA 1.250 64.363 63.100 0.022 0.000 0.843 10 P CB -0.021 31.727 31.700 0.079 0.000 0.787 11 F N -1.013 118.942 119.950 0.009 0.000 2.451 11 F HA 0.068 4.594 4.527 -0.001 0.000 0.299 11 F C 1.398 177.201 175.800 0.004 0.000 1.101 11 F CA 0.928 58.932 58.000 0.007 0.000 1.436 11 F CB -0.855 38.149 39.000 0.007 0.000 1.074 11 F HN -0.281 nan 8.300 nan 0.000 0.553 12 K N 0.911 120.861 120.400 -0.750 0.000 2.444 12 K HA 0.085 4.405 4.320 -0.001 0.000 0.193 12 K C 1.851 178.308 176.600 -0.237 0.000 1.024 12 K CA 0.198 56.140 56.287 -0.576 0.000 1.077 12 K CB -0.282 31.828 32.500 -0.650 0.000 0.833 12 K HN 0.371 nan 8.250 nan 0.000 0.517 13 L N 1.927 123.060 121.223 -0.150 0.000 2.013 13 L HA -0.212 4.127 4.340 -0.001 0.000 0.212 13 L C 1.340 178.178 176.870 -0.053 0.000 1.073 13 L CA 2.045 56.837 54.840 -0.080 0.000 0.753 13 L CB -0.441 41.593 42.059 -0.041 0.000 0.890 13 L HN 0.066 nan 8.230 nan 0.000 0.432 14 D N -0.678 119.702 120.400 -0.033 0.000 2.117 14 D HA -0.214 4.425 4.640 -0.001 0.000 0.198 14 D C 2.108 178.396 176.300 -0.020 0.000 0.982 14 D CA 1.439 55.431 54.000 -0.013 0.000 0.828 14 D CB 0.011 40.816 40.800 0.009 0.000 0.967 14 D HN 0.604 nan 8.370 nan 0.000 0.464 15 E N 0.337 120.518 120.200 -0.032 0.000 2.106 15 E HA -0.112 4.237 4.350 -0.001 0.000 0.192 15 E C 1.995 178.571 176.600 -0.041 0.000 0.984 15 E CA 0.584 56.966 56.400 -0.030 0.000 0.806 15 E CB 0.226 29.906 29.700 -0.033 0.000 0.750 15 E HN -0.013 nan 8.360 nan 0.000 0.458 16 V N 1.629 121.506 119.914 -0.061 0.000 2.358 16 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 16 V C 2.661 178.733 176.094 -0.037 0.000 1.047 16 V CA 1.715 63.981 62.300 -0.055 0.000 1.035 16 V CB -0.647 31.133 31.823 -0.072 0.000 0.658 16 V HN 0.287 nan 8.190 nan 0.000 0.452 17 R N 0.511 120.991 120.500 -0.032 0.000 2.083 17 R HA -0.228 4.111 4.340 -0.001 0.000 0.237 17 R C 2.283 178.574 176.300 -0.015 0.000 1.137 17 R CA 2.397 58.485 56.100 -0.020 0.000 0.951 17 R CB -0.496 29.795 30.300 -0.016 0.000 0.851 17 R HN 0.707 nan 8.270 nan 0.000 0.434 18 E N -0.465 119.727 120.200 -0.014 0.000 2.106 18 E HA -0.126 4.224 4.350 -0.001 0.000 0.192 18 E C 1.784 178.377 176.600 -0.011 0.000 0.984 18 E CA 1.116 57.510 56.400 -0.010 0.000 0.806 18 E CB -0.098 29.598 29.700 -0.006 0.000 0.750 18 E HN 0.420 nan 8.360 nan 0.000 0.458 19 A N 0.929 123.739 122.820 -0.016 0.000 1.902 19 A HA -0.155 4.165 4.320 -0.001 0.000 0.217 19 A C 2.165 179.740 177.584 -0.015 0.000 1.181 19 A CA 1.182 53.209 52.037 -0.017 0.000 0.623 19 A CB -0.589 18.398 19.000 -0.023 0.000 0.818 19 A HN 0.317 nan 8.150 nan 0.000 0.443 20 L N -0.231 120.982 121.223 -0.015 0.000 2.109 20 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 20 L C 2.989 179.854 176.870 -0.008 0.000 1.086 20 L CA 1.690 56.523 54.840 -0.012 0.000 0.760 20 L CB -0.853 41.199 42.059 -0.011 0.000 0.910 20 L HN 0.643 nan 8.230 nan 0.000 0.437 21 T N -4.274 110.276 114.554 -0.007 0.000 2.821 21 T HA -0.118 4.232 4.350 -0.001 0.000 0.267 21 T C 2.014 176.711 174.700 -0.005 0.000 1.046 21 T CA 1.350 63.447 62.100 -0.005 0.000 1.139 21 T CB -0.345 68.521 68.868 -0.004 0.000 0.871 21 T HN 0.135 nan 8.240 nan 0.000 0.454 22 S N 1.603 117.300 115.700 -0.006 0.000 2.382 22 S HA 0.041 4.510 4.470 -0.001 0.000 0.228 22 S C 1.826 176.422 174.600 -0.007 0.000 1.027 22 S CA 0.980 59.176 58.200 -0.006 0.000 0.991 22 S CB -0.554 62.642 63.200 -0.007 0.000 0.823 22 S HN 0.412 nan 8.310 nan 0.000 0.469 23 L N 1.244 122.462 121.223 -0.008 0.000 2.141 23 L HA 0.147 4.486 4.340 -0.001 0.000 0.209 23 L C 1.380 178.246 176.870 -0.006 0.000 1.094 23 L CA 1.970 56.804 54.840 -0.009 0.000 0.763 23 L CB -0.619 41.433 42.059 -0.011 0.000 0.908 23 L HN 0.429 nan 8.230 nan 0.000 0.437 24 G N -0.823 107.974 108.800 -0.004 0.000 2.151 24 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.140 24 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.140 24 G C 0.384 175.284 174.900 0.001 0.000 1.020 24 G CA -0.075 45.025 45.100 -0.001 0.000 0.688 24 G HN 0.682 nan 8.290 nan 0.000 0.500 25 I N -2.273 118.298 120.570 0.001 0.000 2.813 25 I HA 0.611 4.780 4.170 -0.001 0.000 0.287 25 I C 0.800 176.919 176.117 0.004 0.000 1.196 25 I CA 0.779 62.082 61.300 0.004 0.000 1.421 25 I CB 0.873 38.876 38.000 0.004 0.000 1.365 25 I HN 0.258 nan 8.210 nan 0.000 0.591 26 Q N 4.471 124.274 119.800 0.005 0.000 2.155 26 Q HA 0.587 4.926 4.340 -0.001 0.000 0.220 26 Q C 0.234 176.237 176.000 0.004 0.000 0.819 26 Q CA 0.076 55.881 55.803 0.004 0.000 1.032 26 Q CB 0.657 29.398 28.738 0.005 0.000 1.151 26 Q HN 1.266 nan 8.270 nan 0.000 0.487 27 G N -0.252 108.550 108.800 0.004 0.000 2.556 27 G HA2 0.571 4.530 3.960 -0.001 0.000 0.294 27 G HA3 0.571 4.530 3.960 -0.001 0.000 0.294 27 G C -2.203 172.699 174.900 0.004 0.000 1.516 27 G CA -0.266 44.836 45.100 0.004 0.000 0.824 27 G HN 0.813 nan 8.290 nan 0.000 0.535 28 L N 0.260 121.484 121.223 0.003 0.000 2.611 28 L HA 0.785 5.125 4.340 -0.001 0.000 0.260 28 L C -0.725 176.145 176.870 0.001 0.000 0.924 28 L CA -0.130 54.711 54.840 0.002 0.000 0.901 28 L CB 2.358 44.416 42.059 -0.001 0.000 1.369 28 L HN 0.687 nan 8.230 nan 0.000 0.415 29 T N 3.809 118.364 114.554 0.002 0.000 2.841 29 T HA 0.792 5.141 4.350 -0.001 0.000 0.283 29 T C -0.930 173.770 174.700 0.000 0.000 1.000 29 T CA -0.368 61.733 62.100 0.001 0.000 0.977 29 T CB 1.666 70.535 68.868 0.002 0.000 0.979 29 T HN 0.687 nan 8.240 nan 0.000 0.446 30 V N 0.576 120.490 119.914 -0.001 0.000 2.823 30 V HA 1.021 5.140 4.120 -0.001 0.000 0.312 30 V C -0.446 175.648 176.094 -0.000 0.000 1.072 30 V CA -0.921 61.378 62.300 -0.002 0.000 0.937 30 V CB 1.825 33.646 31.823 -0.004 0.000 1.013 30 V HN 1.006 nan 8.190 nan 0.000 0.430 31 S N 1.697 117.397 115.700 0.000 0.000 2.588 31 S HA 0.665 5.134 4.470 -0.001 0.000 0.275 31 S C -0.966 173.635 174.600 0.002 0.000 1.130 31 S CA -0.968 57.232 58.200 0.001 0.000 0.855 31 S CB 1.885 65.085 63.200 -0.000 0.000 1.116 31 S HN 0.874 nan 8.310 nan 0.000 0.472 32 E N 0.700 120.900 120.200 0.001 0.000 2.259 32 E HA 0.567 4.916 4.350 -0.001 0.000 0.281 32 E C -0.116 176.484 176.600 -0.000 0.000 1.027 32 E CA -0.803 55.599 56.400 0.004 0.000 0.838 32 E CB 1.554 31.256 29.700 0.004 0.000 1.066 32 E HN 0.635 nan 8.360 nan 0.000 0.401 33 V N -0.401 119.516 119.914 0.006 0.000 3.156 33 V HA 0.620 4.739 4.120 -0.001 0.000 0.310 33 V C -0.913 175.190 176.094 0.015 0.000 1.234 33 V CA -1.063 61.237 62.300 -0.000 0.000 1.065 33 V CB 2.179 34.007 31.823 0.007 0.000 1.088 33 V HN 0.515 nan 8.190 nan 0.000 0.451 34 K N -0.181 120.225 120.400 0.009 0.000 2.395 34 K HA 0.903 5.223 4.320 -0.001 0.000 0.247 34 K C -0.383 176.312 176.600 0.158 0.000 0.973 34 K CA -0.280 56.053 56.287 0.077 0.000 0.828 34 K CB 2.338 34.856 32.500 0.031 0.000 1.272 34 K HN 1.419 nan 8.250 nan 0.000 0.439 35 G N 0.702 109.682 108.800 0.300 0.000 2.441 35 G HA2 0.574 4.533 3.960 -0.001 0.000 0.294 35 G HA3 0.574 4.533 3.960 -0.001 0.000 0.294 35 G C -1.935 173.122 174.900 0.261 0.000 1.393 35 G CA -0.859 44.403 45.100 0.270 0.000 0.796 35 G HN 0.462 nan 8.290 nan 0.000 0.494 36 F N -1.400 118.613 119.950 0.106 0.000 2.643 36 F HA 0.947 5.473 4.527 -0.000 0.000 0.314 36 F C 0.404 176.221 175.800 0.029 0.000 1.096 36 F CA -0.656 57.350 58.000 0.011 0.000 0.953 36 F CB 1.301 40.234 39.000 -0.110 0.000 1.345 36 F HN 0.924 nan 8.300 nan 0.000 0.468 37 G N 0.442 109.411 108.800 0.281 0.000 3.039 37 G HA2 0.366 4.325 3.960 -0.001 0.000 0.159 37 G HA3 0.366 4.325 3.960 -0.001 0.000 0.159 37 G C 0.108 175.151 174.900 0.238 0.000 1.284 37 G CA -0.625 44.588 45.100 0.188 0.000 0.996 37 G HN 0.908 nan 8.290 nan 0.000 0.592 38 R N -0.456 120.121 120.500 0.129 0.000 2.316 38 R HA 0.083 4.423 4.340 -0.001 0.000 0.202 38 R C 1.356 177.685 176.300 0.048 0.000 1.029 38 R CA 0.968 57.124 56.100 0.094 0.000 1.018 38 R CB -0.051 30.284 30.300 0.059 0.000 0.888 38 R HN 0.311 nan 8.270 nan 0.000 0.471 39 Q N 0.709 120.533 119.800 0.041 0.000 2.319 39 Q HA 0.138 4.477 4.340 -0.001 0.000 0.202 39 Q C -0.390 175.571 176.000 -0.066 0.000 0.896 39 Q CA 0.034 55.826 55.803 -0.018 0.000 0.942 39 Q CB 0.688 29.415 28.738 -0.018 0.000 1.083 39 Q HN 0.099 nan 8.270 nan 0.000 0.510 40 K N -0.605 119.761 120.400 -0.056 0.000 3.129 40 K HA -0.210 4.109 4.320 -0.001 0.000 0.273 40 K C 0.641 177.058 176.600 -0.306 0.000 1.123 40 K CA 0.827 56.906 56.287 -0.347 0.000 0.800 40 K CB -2.105 30.155 32.500 -0.399 0.000 1.238 40 K HN 0.487 nan 8.250 nan 0.000 0.492 41 G N -0.442 108.320 108.800 -0.064 0.000 2.162 41 G HA2 -0.422 3.538 3.960 -0.001 0.000 0.260 41 G HA3 -0.422 3.538 3.960 -0.001 0.000 0.260 41 G C -0.007 174.866 174.900 -0.046 0.000 0.976 41 G CA 0.468 45.557 45.100 -0.019 0.000 0.655 41 G HN 0.559 nan 8.290 nan 0.000 0.533 42 Q N 0.725 120.476 119.800 -0.081 0.000 2.289 42 Q HA 0.441 4.781 4.340 -0.001 0.000 0.273 42 Q C 1.397 177.363 176.000 -0.057 0.000 1.029 42 Q CA 1.051 56.797 55.803 -0.095 0.000 0.896 42 Q CB 0.333 28.986 28.738 -0.142 0.000 1.182 42 Q HN 0.583 nan 8.270 nan 0.000 0.385 43 T N -0.386 114.142 114.554 -0.044 0.000 3.058 43 T HA 0.279 4.629 4.350 -0.001 0.000 0.278 43 T C -0.131 174.554 174.700 -0.025 0.000 0.974 43 T CA -0.338 61.751 62.100 -0.019 0.000 0.893 43 T CB 0.394 69.270 68.868 0.013 0.000 1.138 43 T HN 0.582 nan 8.240 nan 0.000 0.529 44 E N 1.019 121.184 120.200 -0.059 0.000 2.249 44 E HA 0.633 4.983 4.350 -0.001 0.000 0.263 44 E C 0.262 176.748 176.600 -0.191 0.000 0.950 44 E CA -0.845 55.522 56.400 -0.054 0.000 0.827 44 E CB 2.225 31.969 29.700 0.074 0.000 1.220 44 E HN 0.413 nan 8.360 nan 0.000 0.411 45 I N -1.842 118.646 120.570 -0.136 0.000 4.050 45 I HA 0.236 4.406 4.170 -0.001 0.000 0.327 45 I C -0.186 175.850 176.117 -0.135 0.000 1.473 45 I CA -0.709 60.494 61.300 -0.161 0.000 1.124 45 I CB 0.032 37.989 38.000 -0.072 0.000 1.129 45 I HN 0.407 nan 8.210 nan 0.000 0.428 46 Y N 0.898 121.184 120.300 -0.024 0.000 2.459 46 Y HA 0.330 4.879 4.550 -0.001 0.000 0.349 46 Y C 0.808 176.698 175.900 -0.017 0.000 1.266 46 Y CA -1.033 57.058 58.100 -0.014 0.000 1.483 46 Y CB 0.168 38.625 38.460 -0.006 0.000 1.362 46 Y HN 0.120 nan 8.280 nan 0.000 0.628 47 R N 1.282 121.912 120.500 0.217 0.000 2.458 47 R HA 0.302 4.641 4.340 -0.001 0.000 0.303 47 R C 1.020 177.442 176.300 0.203 0.000 1.013 47 R CA 1.221 57.398 56.100 0.130 0.000 1.026 47 R CB -0.633 29.741 30.300 0.124 0.000 0.948 47 R HN 1.218 nan 8.270 nan 0.000 0.417 48 G N 2.434 111.273 108.800 0.064 0.000 2.194 48 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.236 48 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.236 48 G C 0.797 175.687 174.900 -0.016 0.000 0.987 48 G CA 0.273 45.490 45.100 0.194 0.000 0.635 48 G HN 0.773 nan 8.290 nan 0.000 0.520 49 A N 0.018 122.594 122.820 -0.406 0.000 2.076 49 A HA 0.313 4.632 4.320 -0.001 0.000 0.220 49 A C 2.099 179.439 177.584 -0.406 0.000 1.160 49 A CA 2.661 54.291 52.037 -0.677 0.000 0.653 49 A CB -0.718 17.475 19.000 -1.344 0.000 0.801 49 A HN 1.699 nan 8.150 nan 0.000 0.455 50 E N -1.540 118.365 120.200 -0.490 0.000 2.516 50 E HA -0.027 4.323 4.350 -0.001 0.000 0.199 50 E C 1.149 177.466 176.600 -0.471 0.000 1.069 50 E CA 0.871 56.973 56.400 -0.495 0.000 0.876 50 E CB -0.869 28.491 29.700 -0.568 0.000 0.843 50 E HN 0.865 nan 8.360 nan 0.000 0.530 51 Y N -0.476 119.766 120.300 -0.096 0.000 2.458 51 Y HA 0.387 4.936 4.550 -0.001 0.000 0.256 51 Y C 1.413 177.262 175.900 -0.085 0.000 1.159 51 Y CA -0.222 57.834 58.100 -0.074 0.000 1.261 51 Y CB 0.439 38.875 38.460 -0.041 0.000 1.119 51 Y HN 0.170 nan 8.280 nan 0.000 0.524 52 S N 0.105 115.803 115.700 -0.005 0.000 2.654 52 S HA 0.723 5.193 4.470 -0.001 0.000 0.283 52 S C -0.726 173.782 174.600 -0.154 0.000 1.180 52 S CA -0.486 57.690 58.200 -0.039 0.000 1.021 52 S CB 0.874 64.074 63.200 0.000 0.000 1.018 52 S HN -0.128 nan 8.310 nan 0.000 0.532 53 V N 2.988 122.781 119.914 -0.202 0.000 2.531 53 V HA 0.615 4.735 4.120 -0.001 0.000 0.301 53 V C -0.559 175.325 176.094 -0.349 0.000 1.034 53 V CA -0.582 61.476 62.300 -0.404 0.000 0.865 53 V CB 1.635 33.128 31.823 -0.551 0.000 0.995 53 V HN 0.892 nan 8.190 nan 0.000 0.424 54 S N 3.472 118.957 115.700 -0.358 0.000 2.570 54 S HA 0.770 5.239 4.470 -0.001 0.000 0.286 54 S C -0.994 173.519 174.600 -0.145 0.000 1.099 54 S CA -0.498 57.597 58.200 -0.175 0.000 0.913 54 S CB 1.711 64.889 63.200 -0.036 0.000 1.085 54 S HN 0.443 nan 8.310 nan 0.000 0.480 55 F N 1.753 121.796 119.950 0.155 0.000 2.408 55 F HA 0.534 5.061 4.527 -0.000 0.000 0.344 55 F C 0.019 175.894 175.800 0.125 0.000 1.112 55 F CA -0.635 57.482 58.000 0.195 0.000 1.096 55 F CB 0.703 39.797 39.000 0.157 0.000 1.129 55 F HN 0.173 nan 8.300 nan 0.000 0.486 56 L N 5.124 126.529 121.223 0.303 0.000 2.334 56 L HA 0.515 4.854 4.340 -0.001 0.000 0.273 56 L C -2.325 174.642 176.870 0.163 0.000 1.013 56 L CA -2.351 52.603 54.840 0.190 0.000 0.816 56 L CB 1.930 44.077 42.059 0.146 0.000 1.278 56 L HN 0.325 nan 8.230 nan 0.000 0.431 57 P HA 0.181 nan 4.420 nan 0.000 0.271 57 P C -1.178 176.170 177.300 0.081 0.000 1.216 57 P CA -0.171 62.983 63.100 0.090 0.000 0.771 57 P CB 0.979 32.725 31.700 0.076 0.000 0.864 58 K N 1.344 121.781 120.400 0.061 0.000 2.495 58 K HA 0.579 4.898 4.320 -0.001 0.000 0.268 58 K C -1.008 175.606 176.600 0.024 0.000 1.008 58 K CA -1.058 55.254 56.287 0.042 0.000 0.882 58 K CB 2.007 34.533 32.500 0.043 0.000 1.443 58 K HN 0.115 nan 8.250 nan 0.000 0.447 59 V N 1.363 121.280 119.914 0.005 0.000 2.495 59 V HA 0.349 4.468 4.120 -0.001 0.000 0.298 59 V C -0.163 175.927 176.094 -0.006 0.000 1.031 59 V CA -0.877 61.422 62.300 -0.002 0.000 0.871 59 V CB 1.798 33.612 31.823 -0.014 0.000 0.988 59 V HN 0.572 nan 8.190 nan 0.000 0.432 60 K N 3.944 124.345 120.400 0.001 0.000 2.240 60 K HA 0.635 4.954 4.320 -0.001 0.000 0.271 60 K C -1.357 175.243 176.600 0.000 0.000 1.018 60 K CA -0.364 55.926 56.287 0.005 0.000 0.874 60 K CB 1.523 34.034 32.500 0.018 0.000 1.098 60 K HN 0.492 nan 8.250 nan 0.000 0.458 61 V N 4.436 124.347 119.914 -0.005 0.000 2.398 61 V HA 0.298 4.417 4.120 -0.001 0.000 0.286 61 V C -0.598 175.498 176.094 0.004 0.000 1.026 61 V CA -0.652 61.644 62.300 -0.007 0.000 0.868 61 V CB 1.471 33.283 31.823 -0.019 0.000 0.982 61 V HN 0.828 nan 8.190 nan 0.000 0.443 62 E N 3.370 123.574 120.200 0.007 0.000 2.218 62 E HA 0.634 4.983 4.350 -0.001 0.000 0.263 62 E C -1.572 175.035 176.600 0.012 0.000 0.879 62 E CA -0.530 55.878 56.400 0.014 0.000 0.762 62 E CB 2.588 32.297 29.700 0.014 0.000 1.166 62 E HN 0.439 nan 8.360 nan 0.000 0.415 63 V N 2.071 121.995 119.914 0.017 0.000 2.443 63 V HA 0.515 4.635 4.120 -0.001 0.000 0.293 63 V C -0.267 175.840 176.094 0.023 0.000 1.021 63 V CA -0.863 61.448 62.300 0.018 0.000 0.848 63 V CB 1.558 33.393 31.823 0.021 0.000 0.998 63 V HN 0.781 nan 8.190 nan 0.000 0.424 64 A N 5.305 128.135 122.820 0.016 0.000 2.320 64 A HA 0.869 5.188 4.320 -0.001 0.000 0.287 64 A C -0.212 177.385 177.584 0.022 0.000 1.181 64 A CA -0.280 51.766 52.037 0.014 0.000 0.831 64 A CB 0.745 19.749 19.000 0.006 0.000 1.102 64 A HN 1.501 nan 8.150 nan 0.000 0.513 65 V N 0.205 120.137 119.914 0.030 0.000 3.188 65 V HA 0.825 4.944 4.120 -0.001 0.000 0.305 65 V C 0.104 176.227 176.094 0.048 0.000 1.232 65 V CA -0.372 61.956 62.300 0.045 0.000 1.043 65 V CB 1.155 33.021 31.823 0.071 0.000 1.068 65 V HN 1.250 nan 8.190 nan 0.000 0.439 66 S N -0.198 115.535 115.700 0.054 0.000 2.614 66 S HA 0.245 4.715 4.470 -0.001 0.000 0.265 66 S C 0.531 175.193 174.600 0.103 0.000 1.303 66 S CA 0.206 58.438 58.200 0.054 0.000 1.000 66 S CB 0.816 64.041 63.200 0.042 0.000 0.935 66 S HN 0.809 nan 8.310 nan 0.000 0.551 67 D N 1.332 121.785 120.400 0.089 0.000 2.149 67 D HA -0.122 4.518 4.640 -0.001 0.000 0.198 67 D C 1.304 177.743 176.300 0.233 0.000 0.990 67 D CA 1.712 55.806 54.000 0.156 0.000 0.839 67 D CB -0.448 40.402 40.800 0.082 0.000 0.948 67 D HN 0.875 nan 8.370 nan 0.000 0.460 68 D N -0.418 120.054 120.400 0.121 0.000 2.349 68 D HA -0.073 4.567 4.640 -0.001 0.000 0.224 68 D C 1.211 177.539 176.300 0.047 0.000 1.029 68 D CA 0.392 54.437 54.000 0.075 0.000 0.879 68 D CB -0.232 40.593 40.800 0.042 0.000 0.906 68 D HN 0.244 nan 8.370 nan 0.000 0.528 69 Q N -1.241 118.608 119.800 0.081 0.000 2.211 69 Q HA 0.065 4.405 4.340 -0.001 0.000 0.242 69 Q C 1.126 177.151 176.000 0.042 0.000 0.825 69 Q CA -0.224 55.603 55.803 0.040 0.000 0.951 69 Q CB 0.155 28.919 28.738 0.044 0.000 1.130 69 Q HN 0.484 nan 8.270 nan 0.000 0.496 70 Y N 0.729 121.028 120.300 -0.002 0.000 2.293 70 Y HA 0.020 4.569 4.550 -0.001 0.000 0.291 70 Y C 1.503 177.400 175.900 -0.005 0.000 1.137 70 Y CA 1.202 59.300 58.100 -0.002 0.000 1.202 70 Y CB -0.088 38.373 38.460 0.001 0.000 0.990 70 Y HN -0.052 nan 8.280 nan 0.000 0.537 71 E N 0.608 120.299 120.200 -0.848 0.000 2.110 71 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 71 E C 2.167 178.603 176.600 -0.274 0.000 0.988 71 E CA 1.541 57.540 56.400 -0.668 0.000 0.804 71 E CB -0.166 29.180 29.700 -0.591 0.000 0.745 71 E HN 0.683 nan 8.360 nan 0.000 0.458 72 Q N 0.167 119.858 119.800 -0.182 0.000 2.124 72 Q HA -0.136 4.203 4.340 -0.001 0.000 0.202 72 Q C 2.324 178.284 176.000 -0.066 0.000 0.977 72 Q CA 1.208 56.953 55.803 -0.097 0.000 0.850 72 Q CB 0.057 28.756 28.738 -0.064 0.000 0.901 72 Q HN 0.148 nan 8.270 nan 0.000 0.429 73 V N -0.024 119.862 119.914 -0.047 0.000 2.307 73 V HA -0.223 3.896 4.120 -0.001 0.000 0.245 73 V C 2.194 178.277 176.094 -0.019 0.000 1.045 73 V CA 1.346 63.638 62.300 -0.013 0.000 1.024 73 V CB -0.405 31.434 31.823 0.028 0.000 0.651 73 V HN 0.190 nan 8.190 nan 0.000 0.449 74 V N -0.019 119.880 119.914 -0.026 0.000 2.287 74 V HA -0.295 3.825 4.120 -0.001 0.000 0.248 74 V C 2.425 178.491 176.094 -0.045 0.000 1.053 74 V CA 2.237 64.523 62.300 -0.024 0.000 1.027 74 V CB -0.657 31.153 31.823 -0.021 0.000 0.646 74 V HN 0.626 nan 8.190 nan 0.000 0.447 75 E N -0.023 120.140 120.200 -0.063 0.000 2.150 75 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 75 E C 2.311 178.884 176.600 -0.044 0.000 0.985 75 E CA 1.132 57.498 56.400 -0.056 0.000 0.814 75 E CB -0.274 29.388 29.700 -0.064 0.000 0.752 75 E HN 0.611 nan 8.360 nan 0.000 0.466 76 A N 1.280 124.076 122.820 -0.041 0.000 1.898 76 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 76 A C 2.150 179.712 177.584 -0.036 0.000 1.181 76 A CA 0.931 52.947 52.037 -0.034 0.000 0.620 76 A CB -0.485 18.498 19.000 -0.029 0.000 0.819 76 A HN 0.117 nan 8.150 nan 0.000 0.442 77 I N -0.743 119.805 120.570 -0.037 0.000 2.202 77 I HA -0.297 3.873 4.170 -0.001 0.000 0.242 77 I C 2.808 178.894 176.117 -0.052 0.000 1.091 77 I CA 1.788 63.061 61.300 -0.045 0.000 1.368 77 I CB -0.385 37.589 38.000 -0.043 0.000 1.058 77 I HN 0.527 nan 8.210 nan 0.000 0.410 78 Q N 1.119 120.889 119.800 -0.049 0.000 2.061 78 Q HA -0.277 4.062 4.340 -0.001 0.000 0.204 78 Q C 2.460 178.435 176.000 -0.042 0.000 0.984 78 Q CA 2.447 58.221 55.803 -0.048 0.000 0.846 78 Q CB -0.020 28.691 28.738 -0.045 0.000 0.902 78 Q HN 0.218 nan 8.270 nan 0.000 0.421 79 K N -0.496 119.882 120.400 -0.037 0.000 2.097 79 K HA -0.028 4.292 4.320 -0.001 0.000 0.205 79 K C 1.869 178.452 176.600 -0.030 0.000 1.050 79 K CA 1.160 57.429 56.287 -0.029 0.000 0.938 79 K CB -0.633 31.852 32.500 -0.026 0.000 0.718 79 K HN 0.502 nan 8.250 nan 0.000 0.442 80 A N -0.291 122.507 122.820 -0.038 0.000 1.970 80 A HA 0.341 4.660 4.320 -0.001 0.000 0.216 80 A C 2.359 179.906 177.584 -0.060 0.000 1.170 80 A CA 1.529 53.540 52.037 -0.043 0.000 0.645 80 A CB -0.534 18.437 19.000 -0.047 0.000 0.816 80 A HN 0.646 nan 8.150 nan 0.000 0.447 81 A N -0.616 122.162 122.820 -0.070 0.000 2.115 81 A HA 0.158 4.477 4.320 -0.001 0.000 0.211 81 A C 0.948 178.495 177.584 -0.061 0.000 1.169 81 A CA 0.209 52.189 52.037 -0.095 0.000 0.787 81 A CB -0.281 18.656 19.000 -0.105 0.000 0.858 81 A HN 0.417 nan 8.150 nan 0.000 0.474 82 N N 1.456 120.133 118.700 -0.039 0.000 2.416 82 N HA 0.131 4.870 4.740 -0.001 0.000 0.265 82 N C 0.650 176.161 175.510 0.001 0.000 1.195 82 N CA 1.089 54.127 53.050 -0.020 0.000 0.943 82 N CB 0.690 39.164 38.487 -0.020 0.000 1.115 82 N HN 0.254 nan 8.380 nan 0.000 0.481 83 T N 0.057 114.622 114.554 0.018 0.000 3.145 83 T HA 0.297 4.646 4.350 -0.001 0.000 0.281 83 T C 1.015 175.733 174.700 0.030 0.000 1.003 83 T CA 0.110 62.233 62.100 0.038 0.000 0.901 83 T CB -0.316 68.601 68.868 0.082 0.000 1.112 83 T HN 0.543 nan 8.240 nan 0.000 0.535 84 G N 1.930 110.741 108.800 0.018 0.000 2.147 84 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.244 84 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.244 84 G C -0.067 174.843 174.900 0.016 0.000 1.005 84 G CA -0.111 44.996 45.100 0.012 0.000 0.713 84 G HN 0.732 nan 8.290 nan 0.000 0.515 85 R N -0.272 120.243 120.500 0.025 0.000 2.711 85 R HA 0.645 4.984 4.340 -0.001 0.000 0.284 85 R C 1.169 177.484 176.300 0.025 0.000 0.968 85 R CA -0.795 55.322 56.100 0.028 0.000 0.924 85 R CB 1.488 31.817 30.300 0.048 0.000 1.162 85 R HN 0.528 nan 8.270 nan 0.000 0.465 86 I N -0.935 119.647 120.570 0.020 0.000 2.815 86 I HA 0.227 4.396 4.170 -0.001 0.000 0.291 86 I C 0.972 177.107 176.117 0.030 0.000 1.209 86 I CA 0.783 62.094 61.300 0.018 0.000 1.431 86 I CB 0.388 38.394 38.000 0.011 0.000 1.351 86 I HN 0.887 nan 8.210 nan 0.000 0.585 87 G N 3.511 112.327 108.800 0.027 0.000 2.176 87 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.253 87 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.253 87 G C 0.451 175.363 174.900 0.022 0.000 0.979 87 G CA 0.341 45.462 45.100 0.035 0.000 0.641 87 G HN 0.777 nan 8.290 nan 0.000 0.530 88 D N 0.882 121.288 120.400 0.010 0.000 2.350 88 D HA 0.386 5.026 4.640 -0.001 0.000 0.216 88 D C 1.586 177.859 176.300 -0.044 0.000 0.968 88 D CA 2.270 56.264 54.000 -0.011 0.000 0.894 88 D CB 0.065 40.861 40.800 -0.007 0.000 0.909 88 D HN 1.601 nan 8.370 nan 0.000 0.520 89 G N -0.595 108.177 108.800 -0.046 0.000 2.339 89 G HA2 0.201 4.160 3.960 -0.001 0.000 0.381 89 G HA3 0.201 4.160 3.960 -0.001 0.000 0.381 89 G C -1.557 173.273 174.900 -0.117 0.000 1.400 89 G CA -0.964 44.090 45.100 -0.077 0.000 1.002 89 G HN 0.060 nan 8.290 nan 0.000 0.633 90 K N -0.488 119.800 120.400 -0.187 0.000 2.468 90 K HA 0.810 5.130 4.320 -0.001 0.000 0.252 90 K C -0.974 175.338 176.600 -0.479 0.000 0.932 90 K CA -0.804 55.275 56.287 -0.347 0.000 0.794 90 K CB 1.495 33.748 32.500 -0.412 0.000 1.241 90 K HN 0.589 nan 8.250 nan 0.000 0.428 91 I N 4.678 124.942 120.570 -0.510 0.000 2.406 91 I HA 0.443 4.612 4.170 -0.001 0.000 0.290 91 I C -0.993 174.833 176.117 -0.484 0.000 0.999 91 I CA -0.837 60.230 61.300 -0.388 0.000 1.124 91 I CB 1.016 38.920 38.000 -0.160 0.000 1.289 91 I HN 0.428 nan 8.210 nan 0.000 0.441 92 F N 5.375 125.330 119.950 0.009 0.000 2.495 92 F HA 0.569 5.094 4.527 -0.002 0.000 0.327 92 F C -0.076 175.727 175.800 0.005 0.000 1.103 92 F CA -1.056 56.947 58.000 0.005 0.000 0.949 92 F CB 1.792 40.787 39.000 -0.007 0.000 1.142 92 F HN -0.042 nan 8.300 nan 0.000 0.457 93 V N 5.005 125.031 119.914 0.186 0.000 2.409 93 V HA 0.508 4.627 4.120 -0.001 0.000 0.291 93 V C -0.400 175.704 176.094 0.016 0.000 1.020 93 V CA -0.596 61.746 62.300 0.070 0.000 0.848 93 V CB 1.359 33.199 31.823 0.027 0.000 0.990 93 V HN 0.495 nan 8.190 nan 0.000 0.430 94 L N 3.473 124.690 121.223 -0.010 0.000 2.322 94 L HA 0.604 4.944 4.340 -0.001 0.000 0.269 94 L C 0.157 176.983 176.870 -0.073 0.000 1.012 94 L CA -0.365 54.453 54.840 -0.036 0.000 0.815 94 L CB 1.266 43.312 42.059 -0.021 0.000 1.295 94 L HN 0.484 nan 8.230 nan 0.000 0.438 95 D N 1.512 121.869 120.400 -0.073 0.000 2.255 95 D HA 0.391 5.030 4.640 -0.001 0.000 0.249 95 D C -0.467 175.801 176.300 -0.054 0.000 1.078 95 D CA 0.086 54.039 54.000 -0.079 0.000 0.896 95 D CB 1.705 42.463 40.800 -0.071 0.000 1.194 95 D HN 0.256 nan 8.370 nan 0.000 0.429 96 I N 1.949 122.488 120.570 -0.051 0.000 2.339 96 I HA 0.168 4.337 4.170 -0.001 0.000 0.290 96 I C 1.201 177.301 176.117 -0.029 0.000 0.994 96 I CA -0.491 60.788 61.300 -0.034 0.000 1.191 96 I CB 1.880 39.864 38.000 -0.027 0.000 1.343 96 I HN 0.406 nan 8.210 nan 0.000 0.458 97 A N 4.972 127.778 122.820 -0.024 0.000 1.930 97 A HA -0.017 4.302 4.320 -0.001 0.000 0.215 97 A C 0.846 178.421 177.584 -0.015 0.000 1.176 97 A CA 1.312 53.337 52.037 -0.020 0.000 0.632 97 A CB 0.059 19.048 19.000 -0.018 0.000 0.819 97 A HN 0.688 nan 8.150 nan 0.000 0.445 98 Q N -2.778 117.014 119.800 -0.014 0.000 2.435 98 Q HA 0.666 5.005 4.340 -0.001 0.000 0.282 98 Q C -1.496 174.499 176.000 -0.009 0.000 1.020 98 Q CA 0.221 56.018 55.803 -0.010 0.000 0.820 98 Q CB 1.741 30.474 28.738 -0.009 0.000 1.436 98 Q HN 0.628 nan 8.270 nan 0.000 0.395 99 A N 1.593 124.409 122.820 -0.006 0.000 2.475 99 A HA 0.888 5.208 4.320 -0.001 0.000 0.301 99 A C -1.508 176.074 177.584 -0.003 0.000 1.059 99 A CA -0.509 51.525 52.037 -0.005 0.000 0.710 99 A CB 1.805 20.803 19.000 -0.004 0.000 1.288 99 A HN 0.545 nan 8.150 nan 0.000 0.408 100 V N 1.513 121.425 119.914 -0.003 0.000 2.686 100 V HA 0.497 4.616 4.120 -0.001 0.000 0.306 100 V C -0.002 176.091 176.094 -0.001 0.000 1.065 100 V CA -0.661 61.638 62.300 -0.002 0.000 0.894 100 V CB 1.791 33.612 31.823 -0.003 0.000 1.004 100 V HN 0.970 nan 8.190 nan 0.000 0.424 101 R N 3.578 124.078 120.500 -0.001 0.000 2.216 101 R HA 0.451 4.790 4.340 -0.001 0.000 0.332 101 R C 0.675 176.975 176.300 -0.001 0.000 1.056 101 R CA -0.306 55.793 56.100 -0.000 0.000 0.901 101 R CB 0.644 30.944 30.300 0.000 0.000 1.039 101 R HN 0.786 nan 8.270 nan 0.000 0.456 102 I N 3.790 124.359 120.570 -0.001 0.000 2.286 102 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 102 I C 2.492 178.609 176.117 -0.001 0.000 1.115 102 I CA 1.204 62.503 61.300 -0.001 0.000 1.392 102 I CB -0.230 37.770 38.000 -0.001 0.000 1.065 102 I HN 0.702 nan 8.210 nan 0.000 0.418 103 R N 0.806 121.306 120.500 -0.001 0.000 2.081 103 R HA -0.172 4.168 4.340 -0.001 0.000 0.235 103 R C 2.176 178.476 176.300 -0.000 0.000 1.131 103 R CA 2.188 58.288 56.100 -0.000 0.000 0.960 103 R CB -0.125 30.175 30.300 -0.000 0.000 0.856 103 R HN 0.474 nan 8.270 nan 0.000 0.436 104 T N -4.970 109.584 114.554 -0.000 0.000 2.990 104 T HA 0.262 4.611 4.350 -0.001 0.000 0.250 104 T C 1.296 175.995 174.700 -0.000 0.000 1.041 104 T CA 0.415 62.515 62.100 -0.000 0.000 1.010 104 T CB 0.880 69.748 68.868 0.000 0.000 1.003 104 T HN 0.392 nan 8.240 nan 0.000 0.499 105 G N 1.596 110.395 108.800 -0.001 0.000 2.159 105 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.256 105 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.256 105 G C -0.195 174.705 174.900 -0.001 0.000 0.977 105 G CA 0.155 45.254 45.100 -0.001 0.000 0.652 105 G HN 0.682 nan 8.290 nan 0.000 0.531 106 E N 1.095 121.295 120.200 -0.000 0.000 2.415 106 E HA 0.439 4.788 4.350 -0.001 0.000 0.262 106 E C 0.976 177.576 176.600 -0.000 0.000 1.038 106 E CA 0.939 57.339 56.400 -0.000 0.000 0.921 106 E CB 0.527 30.227 29.700 0.001 0.000 0.950 106 E HN 0.524 nan 8.360 nan 0.000 0.438 107 T N 0.202 114.756 114.554 -0.000 0.000 2.888 107 T HA 0.404 4.753 4.350 -0.001 0.000 0.288 107 T C 0.273 174.972 174.700 -0.001 0.000 1.063 107 T CA -0.426 61.674 62.100 -0.001 0.000 1.010 107 T CB 1.757 70.624 68.868 -0.002 0.000 1.214 107 T HN 0.851 nan 8.240 nan 0.000 0.533 108 N N -0.660 118.039 118.700 -0.001 0.000 1.243 108 N HA -0.326 4.414 4.740 -0.001 0.000 0.121 108 N C 1.276 176.786 175.510 0.001 0.000 0.850 108 N CA 1.926 54.975 53.050 -0.001 0.000 0.883 108 N CB -1.344 37.142 38.487 -0.001 0.000 1.027 108 N HN 1.077 nan 8.380 nan 0.000 0.616 109 T N -1.850 112.705 114.554 0.003 0.000 2.962 109 T HA -0.021 4.329 4.350 -0.001 0.000 0.270 109 T C 1.181 175.885 174.700 0.006 0.000 1.088 109 T CA 1.398 63.501 62.100 0.006 0.000 1.127 109 T CB -0.166 68.707 68.868 0.008 0.000 0.883 109 T HN 0.378 nan 8.240 nan 0.000 0.493 110 E N 1.448 121.650 120.200 0.004 0.000 2.347 110 E HA 0.144 4.494 4.350 -0.001 0.000 0.196 110 E C 2.190 178.792 176.600 0.003 0.000 1.008 110 E CA 0.908 57.310 56.400 0.003 0.000 0.852 110 E CB -0.318 29.384 29.700 0.002 0.000 0.783 110 E HN 0.762 nan 8.360 nan 0.000 0.505 111 A N 0.399 123.220 122.820 0.002 0.000 2.195 111 A HA 0.150 4.469 4.320 -0.001 0.000 0.210 111 A C 1.359 178.944 177.584 0.003 0.000 1.165 111 A CA -0.082 51.956 52.037 0.002 0.000 0.806 111 A CB 0.018 19.018 19.000 0.000 0.000 0.847 111 A HN 0.058 nan 8.150 nan 0.000 0.482 112 L N 0.000 121.226 121.223 0.004 0.000 2.949 112 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 112 L CA 0.000 54.844 54.840 0.006 0.000 0.813 112 L CB 0.000 42.065 42.059 0.009 0.000 0.961 112 L HN 0.000 nan 8.230 nan 0.000 0.502