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 2zhz_1_C DATA FIRST_RESID 5 DATA SEQUENCE LSKIATRTGD DGTTGLGDGS RVRKDDARIA AIGDVDELNS QIGVLLAEPL DATA SEQUENCE PDDVRAALSA IQHDLFDLGG ELCIPGHAAI TDAHLARLDG WLAHYNGQLP DATA SEQUENCE PLEEFILPGG ARGAALAHVC RTVCRRAERS IVALGASEPL NAAPRRYVNR DATA SEQUENCE LSDLLFVLAR VLNRAAGGAD VL 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.870 176.870 -0.000 0.000 1.165 5 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 5 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 6 S N 1.626 117.326 115.700 -0.000 0.000 2.562 6 S HA 0.213 4.692 4.470 0.015 0.000 0.281 6 S C 0.853 175.453 174.600 -0.000 0.000 1.333 6 S CA -0.235 57.965 58.200 -0.000 0.000 1.052 6 S CB 0.720 63.920 63.200 -0.000 0.000 0.884 6 S HN 0.558 nan 8.310 nan 0.000 0.506 7 K N 2.730 123.130 120.400 -0.000 0.000 2.404 7 K HA 0.232 4.561 4.320 0.015 0.000 0.194 7 K C -0.012 176.588 176.600 0.000 0.000 1.023 7 K CA 0.162 56.449 56.287 -0.000 0.000 1.094 7 K CB -0.070 32.430 32.500 0.000 0.000 0.841 7 K HN 0.526 nan 8.250 nan 0.000 0.523 8 I N 1.385 121.955 120.570 0.000 0.000 2.353 8 I HA 0.206 4.385 4.170 0.015 0.000 0.293 8 I C 0.696 176.813 176.117 0.000 0.000 0.992 8 I CA -1.416 59.884 61.300 0.000 0.000 1.268 8 I CB 0.773 38.773 38.000 0.000 0.000 1.387 8 I HN -0.110 nan 8.210 nan 0.000 0.478 9 A N 5.004 127.825 122.820 0.000 0.000 2.507 9 A HA 0.353 4.682 4.320 0.015 0.000 0.235 9 A C 0.649 178.234 177.584 0.000 0.000 1.070 9 A CA 0.004 52.041 52.037 0.000 0.000 0.768 9 A CB -0.146 18.854 19.000 0.000 0.000 1.011 9 A HN 0.837 nan 8.150 nan 0.000 0.502 10 T N 0.230 114.784 114.554 -0.000 0.000 2.867 10 T HA 0.636 4.995 4.350 0.015 0.000 0.282 10 T C -0.020 174.680 174.700 -0.000 0.000 1.000 10 T CA -0.704 61.395 62.100 -0.000 0.000 1.042 10 T CB 0.848 69.716 68.868 -0.001 0.000 0.973 10 T HN 0.679 nan 8.240 nan 0.000 0.465 11 R N 1.130 121.630 120.500 -0.000 0.000 2.573 11 R HA 0.426 4.775 4.340 0.015 0.000 0.272 11 R C 1.891 178.191 176.300 -0.001 0.000 1.009 11 R CA -0.293 55.807 56.100 -0.000 0.000 1.059 11 R CB 0.822 31.123 30.300 0.000 0.000 1.112 11 R HN 0.957 nan 8.270 nan 0.000 0.517 12 T N -2.110 112.443 114.554 -0.001 0.000 2.849 12 T HA -0.112 4.247 4.350 0.015 0.000 0.270 12 T C 1.532 176.230 174.700 -0.002 0.000 1.066 12 T CA 1.231 63.330 62.100 -0.002 0.000 1.130 12 T CB -0.080 68.786 68.868 -0.002 0.000 0.864 12 T HN 0.748 nan 8.240 nan 0.000 0.481 13 G N 0.196 108.995 108.800 -0.002 0.000 3.233 13 G HA2 0.151 4.120 3.960 0.015 0.000 0.234 13 G HA3 0.151 4.120 3.960 0.015 0.000 0.234 13 G C 0.845 175.744 174.900 -0.002 0.000 1.137 13 G CA -0.101 44.997 45.100 -0.002 0.000 0.763 13 G HN 0.324 nan 8.290 nan 0.000 0.549 14 D N 1.574 121.973 120.400 -0.001 0.000 2.219 14 D HA -0.094 4.555 4.640 0.015 0.000 0.205 14 D C 1.872 178.172 176.300 -0.001 0.000 0.970 14 D CA 1.032 55.032 54.000 -0.001 0.000 0.851 14 D CB 0.090 40.890 40.800 -0.001 0.000 0.943 14 D HN 0.495 nan 8.370 nan 0.000 0.488 15 D N -1.035 119.364 120.400 -0.002 0.000 2.336 15 D HA 0.073 4.722 4.640 0.015 0.000 0.229 15 D C 1.477 177.776 176.300 -0.002 0.000 1.061 15 D CA 0.761 54.760 54.000 -0.002 0.000 0.875 15 D CB -0.179 40.620 40.800 -0.002 0.000 0.904 15 D HN 0.196 nan 8.370 nan 0.000 0.525 16 G N -0.079 108.720 108.800 -0.002 0.000 2.175 16 G HA2 -0.248 3.721 3.960 0.015 0.000 0.244 16 G HA3 -0.248 3.721 3.960 0.015 0.000 0.244 16 G C 0.439 175.337 174.900 -0.003 0.000 0.982 16 G CA 0.536 45.635 45.100 -0.003 0.000 0.641 16 G HN 0.833 nan 8.290 nan 0.000 0.527 17 T N -2.407 112.145 114.554 -0.004 0.000 2.952 17 T HA 0.794 5.153 4.350 0.015 0.000 0.286 17 T C -0.281 174.416 174.700 -0.006 0.000 1.024 17 T CA 0.374 62.471 62.100 -0.005 0.000 1.029 17 T CB 3.018 71.883 68.868 -0.004 0.000 1.094 17 T HN 0.924 nan 8.240 nan 0.000 0.515 18 T N -0.747 113.803 114.554 -0.007 0.000 2.843 18 T HA 0.681 5.040 4.350 0.015 0.000 0.302 18 T C -0.258 174.436 174.700 -0.010 0.000 1.232 18 T CA -0.276 61.819 62.100 -0.008 0.000 1.009 18 T CB 1.267 70.129 68.868 -0.010 0.000 1.254 18 T HN 1.155 nan 8.240 nan 0.000 0.504 19 G N 1.486 110.279 108.800 -0.012 0.000 2.412 19 G HA2 0.685 4.654 3.960 0.015 0.000 0.318 19 G HA3 0.685 4.654 3.960 0.015 0.000 0.318 19 G C -1.073 173.816 174.900 -0.018 0.000 1.146 19 G CA -0.579 44.513 45.100 -0.014 0.000 0.882 19 G HN 0.741 nan 8.290 nan 0.000 0.501 20 L N 0.433 121.645 121.223 -0.019 0.000 2.334 20 L HA 0.436 4.785 4.340 0.015 0.000 0.270 20 L C 1.814 178.668 176.870 -0.027 0.000 1.018 20 L CA -0.857 53.969 54.840 -0.023 0.000 0.811 20 L CB 2.058 44.105 42.059 -0.019 0.000 1.271 20 L HN 0.704 nan 8.230 nan 0.000 0.443 21 G N -0.282 108.498 108.800 -0.035 0.000 2.527 21 G HA2 -0.215 3.754 3.960 0.015 0.000 0.219 21 G HA3 -0.215 3.754 3.960 0.015 0.000 0.219 21 G C 0.693 175.569 174.900 -0.041 0.000 1.117 21 G CA 0.663 45.736 45.100 -0.044 0.000 0.759 21 G HN 0.839 nan 8.290 nan 0.000 0.556 22 D N -1.030 119.353 120.400 -0.029 0.000 2.342 22 D HA 0.219 4.869 4.640 0.015 0.000 0.221 22 D C 1.593 177.882 176.300 -0.018 0.000 1.101 22 D CA 0.327 54.313 54.000 -0.023 0.000 0.837 22 D CB -0.387 40.404 40.800 -0.014 0.000 0.938 22 D HN 0.379 nan 8.370 nan 0.000 0.508 23 G N 0.491 109.280 108.800 -0.019 0.000 2.199 23 G HA2 -0.302 3.667 3.960 0.015 0.000 0.254 23 G HA3 -0.302 3.667 3.960 0.015 0.000 0.254 23 G C 0.455 175.348 174.900 -0.011 0.000 0.982 23 G CA 0.495 45.587 45.100 -0.014 0.000 0.632 23 G HN 0.801 nan 8.290 nan 0.000 0.529 24 S N -0.545 115.149 115.700 -0.011 0.000 2.693 24 S HA 0.859 5.338 4.470 0.015 0.000 0.276 24 S C 0.126 174.720 174.600 -0.010 0.000 1.192 24 S CA -0.459 57.736 58.200 -0.009 0.000 0.994 24 S CB 1.954 65.149 63.200 -0.008 0.000 1.012 24 S HN 0.602 nan 8.310 nan 0.000 0.550 25 R N -0.425 120.070 120.500 -0.008 0.000 2.795 25 R HA 0.789 5.138 4.340 0.015 0.000 0.275 25 R C -1.133 175.162 176.300 -0.007 0.000 0.981 25 R CA -0.935 55.160 56.100 -0.008 0.000 0.917 25 R CB 2.146 32.442 30.300 -0.007 0.000 1.202 25 R HN 0.731 nan 8.270 nan 0.000 0.469 26 V N -1.666 118.244 119.914 -0.008 0.000 3.159 26 V HA 0.586 4.715 4.120 0.015 0.000 0.308 26 V C -0.496 175.594 176.094 -0.006 0.000 1.190 26 V CA -1.327 60.969 62.300 -0.007 0.000 1.037 26 V CB 1.997 33.816 31.823 -0.007 0.000 1.060 26 V HN 0.717 nan 8.190 nan 0.000 0.437 27 R N 0.681 121.178 120.500 -0.005 0.000 2.543 27 R HA 0.337 4.686 4.340 0.015 0.000 0.277 27 R C 1.033 177.329 176.300 -0.005 0.000 1.074 27 R CA -0.146 55.952 56.100 -0.005 0.000 1.076 27 R CB 0.768 31.065 30.300 -0.004 0.000 0.993 27 R HN 0.849 nan 8.270 nan 0.000 0.459 28 K N 1.315 121.711 120.400 -0.005 0.000 2.442 28 K HA -0.137 4.192 4.320 0.015 0.000 0.199 28 K C 0.553 177.150 176.600 -0.005 0.000 1.044 28 K CA 1.427 57.711 56.287 -0.006 0.000 0.941 28 K CB 0.086 32.583 32.500 -0.005 0.000 0.759 28 K HN 0.610 nan 8.250 nan 0.000 0.472 29 D N -0.041 120.357 120.400 -0.004 0.000 2.328 29 D HA -0.073 4.576 4.640 0.015 0.000 0.221 29 D C 0.213 176.510 176.300 -0.004 0.000 1.072 29 D CA -0.050 53.948 54.000 -0.003 0.000 0.850 29 D CB -0.238 40.561 40.800 -0.002 0.000 0.922 29 D HN 0.029 nan 8.370 nan 0.000 0.516 30 D N 0.465 120.862 120.400 -0.005 0.000 2.423 30 D HA 0.048 4.697 4.640 0.015 0.000 0.238 30 D C 1.249 177.546 176.300 -0.005 0.000 1.142 30 D CA 0.307 54.304 54.000 -0.005 0.000 0.884 30 D CB 1.572 42.369 40.800 -0.006 0.000 1.199 30 D HN 0.071 nan 8.370 nan 0.000 0.438 31 A N 5.000 127.817 122.820 -0.004 0.000 1.948 31 A HA -0.226 4.103 4.320 0.015 0.000 0.220 31 A C 2.217 179.797 177.584 -0.006 0.000 1.177 31 A CA 1.670 53.705 52.037 -0.004 0.000 0.636 31 A CB -0.324 18.674 19.000 -0.003 0.000 0.815 31 A HN 0.777 nan 8.150 nan 0.000 0.449 32 R N -0.578 119.918 120.500 -0.008 0.000 2.092 32 R HA -0.072 4.277 4.340 0.015 0.000 0.231 32 R C 1.696 177.987 176.300 -0.016 0.000 1.119 32 R CA 1.460 57.553 56.100 -0.012 0.000 0.970 32 R CB -0.210 30.083 30.300 -0.012 0.000 0.864 32 R HN 0.453 nan 8.270 nan 0.000 0.440 33 I N 0.821 121.382 120.570 -0.014 0.000 2.439 33 I HA -0.107 4.072 4.170 0.015 0.000 0.251 33 I C 2.399 178.508 176.117 -0.014 0.000 1.139 33 I CA 1.147 62.438 61.300 -0.016 0.000 1.438 33 I CB -1.450 36.543 38.000 -0.013 0.000 1.085 33 I HN 0.224 nan 8.210 nan 0.000 0.427 34 A N 1.053 123.867 122.820 -0.009 0.000 1.898 34 A HA -0.064 4.266 4.320 0.015 0.000 0.216 34 A C 2.585 180.165 177.584 -0.006 0.000 1.181 34 A CA 1.818 53.851 52.037 -0.006 0.000 0.620 34 A CB -0.685 18.313 19.000 -0.003 0.000 0.819 34 A HN 0.383 nan 8.150 nan 0.000 0.442 35 A N -0.060 122.755 122.820 -0.008 0.000 1.898 35 A HA -0.054 4.275 4.320 0.015 0.000 0.216 35 A C 2.116 179.690 177.584 -0.017 0.000 1.181 35 A CA 1.453 53.484 52.037 -0.009 0.000 0.620 35 A CB -0.598 18.396 19.000 -0.010 0.000 0.819 35 A HN 0.483 nan 8.150 nan 0.000 0.442 36 I N -0.261 120.293 120.570 -0.027 0.000 2.163 36 I HA -0.231 3.948 4.170 0.015 0.000 0.243 36 I C 2.710 178.808 176.117 -0.032 0.000 1.085 36 I CA 1.199 62.474 61.300 -0.042 0.000 1.347 36 I CB -0.619 37.352 38.000 -0.049 0.000 1.044 36 I HN 0.409 nan 8.210 nan 0.000 0.408 37 G N 0.328 109.116 108.800 -0.020 0.000 2.421 37 G HA2 -0.250 3.719 3.960 0.015 0.000 0.216 37 G HA3 -0.250 3.719 3.960 0.015 0.000 0.216 37 G C 1.289 176.187 174.900 -0.004 0.000 1.171 37 G CA 0.978 46.071 45.100 -0.011 0.000 0.775 37 G HN 0.283 nan 8.290 nan 0.000 0.543 38 D N 0.090 120.490 120.400 -0.001 0.000 2.144 38 D HA -0.068 4.581 4.640 0.015 0.000 0.200 38 D C 2.752 179.059 176.300 0.012 0.000 0.978 38 D CA 0.529 54.534 54.000 0.008 0.000 0.833 38 D CB -0.252 40.555 40.800 0.011 0.000 0.961 38 D HN 0.202 nan 8.370 nan 0.000 0.470 39 V N 1.129 121.046 119.914 0.004 0.000 2.427 39 V HA -0.207 3.923 4.120 0.015 0.000 0.248 39 V C 2.140 178.239 176.094 0.009 0.000 1.051 39 V CA 1.639 63.943 62.300 0.007 0.000 1.048 39 V CB -0.332 31.480 31.823 -0.019 0.000 0.666 39 V HN 0.089 nan 8.190 nan 0.000 0.456 40 D N 0.049 120.448 120.400 -0.002 0.000 2.117 40 D HA -0.206 4.443 4.640 0.015 0.000 0.198 40 D C 2.215 178.527 176.300 0.019 0.000 0.982 40 D CA 1.596 55.601 54.000 0.008 0.000 0.828 40 D CB -0.030 40.769 40.800 -0.002 0.000 0.967 40 D HN 0.555 nan 8.370 nan 0.000 0.464 41 E N -0.736 119.473 120.200 0.016 0.000 2.077 41 E HA -0.177 4.182 4.350 0.015 0.000 0.193 41 E C 2.201 178.816 176.600 0.025 0.000 0.989 41 E CA 0.681 57.092 56.400 0.019 0.000 0.800 41 E CB -0.175 29.534 29.700 0.016 0.000 0.746 41 E HN 0.246 nan 8.360 nan 0.000 0.452 42 L N 1.681 122.922 121.223 0.030 0.000 2.017 42 L HA -0.190 4.159 4.340 0.015 0.000 0.208 42 L C 1.994 178.889 176.870 0.041 0.000 1.073 42 L CA 2.029 56.892 54.840 0.039 0.000 0.745 42 L CB -0.893 41.197 42.059 0.052 0.000 0.894 42 L HN 0.116 nan 8.230 nan 0.000 0.432 43 N N -0.690 118.036 118.700 0.044 0.000 2.149 43 N HA -0.169 4.580 4.740 0.015 0.000 0.188 43 N C 1.845 177.376 175.510 0.034 0.000 1.019 43 N CA 1.560 54.639 53.050 0.048 0.000 0.857 43 N CB -0.210 38.312 38.487 0.058 0.000 0.997 43 N HN 0.483 nan 8.380 nan 0.000 0.426 44 S N 0.077 115.794 115.700 0.029 0.000 2.383 44 S HA -0.042 4.437 4.470 0.015 0.000 0.227 44 S C 1.712 176.321 174.600 0.015 0.000 1.026 44 S CA 0.652 58.864 58.200 0.020 0.000 0.981 44 S CB -0.132 63.079 63.200 0.019 0.000 0.818 44 S HN 0.389 nan 8.310 nan 0.000 0.472 45 Q N 0.739 120.550 119.800 0.018 0.000 2.167 45 Q HA 0.063 4.412 4.340 0.015 0.000 0.202 45 Q C 2.108 178.113 176.000 0.008 0.000 0.970 45 Q CA 0.910 56.721 55.803 0.014 0.000 0.855 45 Q CB -0.405 28.344 28.738 0.018 0.000 0.911 45 Q HN 0.556 nan 8.270 nan 0.000 0.438 46 I N -0.066 120.511 120.570 0.012 0.000 2.394 46 I HA -0.169 4.010 4.170 0.015 0.000 0.251 46 I C 2.184 178.300 176.117 -0.002 0.000 1.136 46 I CA 0.989 62.292 61.300 0.004 0.000 1.425 46 I CB -0.467 37.544 38.000 0.018 0.000 1.079 46 I HN 0.190 nan 8.210 nan 0.000 0.425 47 G N 0.459 109.261 108.800 0.003 0.000 2.422 47 G HA2 -0.164 3.805 3.960 0.015 0.000 0.218 47 G HA3 -0.164 3.805 3.960 0.015 0.000 0.218 47 G C 1.685 176.581 174.900 -0.006 0.000 1.146 47 G CA 0.686 45.785 45.100 -0.003 0.000 0.769 47 G HN 0.246 nan 8.290 nan 0.000 0.547 48 V N 0.631 120.542 119.914 -0.004 0.000 2.379 48 V HA -0.082 4.047 4.120 0.015 0.000 0.245 48 V C 2.616 178.703 176.094 -0.011 0.000 1.044 48 V CA 1.451 63.748 62.300 -0.005 0.000 1.036 48 V CB -0.308 31.514 31.823 -0.001 0.000 0.664 48 V HN 0.364 nan 8.190 nan 0.000 0.453 49 L N -0.244 120.970 121.223 -0.016 0.000 2.131 49 L HA -0.074 4.275 4.340 0.015 0.000 0.210 49 L C 2.042 178.893 176.870 -0.031 0.000 1.092 49 L CA 1.788 56.612 54.840 -0.027 0.000 0.759 49 L CB -0.543 41.493 42.059 -0.039 0.000 0.903 49 L HN 0.216 nan 8.230 nan 0.000 0.435 50 L N -0.473 120.735 121.223 -0.025 0.000 2.465 50 L HA -0.036 4.313 4.340 0.015 0.000 0.224 50 L C 2.231 179.090 176.870 -0.018 0.000 1.145 50 L CA 0.679 55.505 54.840 -0.024 0.000 0.834 50 L CB -0.567 41.482 42.059 -0.017 0.000 0.944 50 L HN 0.380 nan 8.230 nan 0.000 0.451 51 A N -1.403 121.407 122.820 -0.015 0.000 2.251 51 A HA 0.059 4.388 4.320 0.015 0.000 0.209 51 A C 0.872 178.448 177.584 -0.013 0.000 1.187 51 A CA 0.214 52.244 52.037 -0.012 0.000 0.823 51 A CB -0.079 18.916 19.000 -0.009 0.000 0.846 51 A HN 0.149 nan 8.150 nan 0.000 0.486 52 E N 0.906 121.095 120.200 -0.018 0.000 2.280 52 E HA 0.336 4.695 4.350 0.015 0.000 0.264 52 E C -2.589 173.998 176.600 -0.021 0.000 1.064 52 E CA -2.170 54.218 56.400 -0.019 0.000 0.900 52 E CB 0.374 30.059 29.700 -0.025 0.000 1.123 52 E HN 0.164 nan 8.360 nan 0.000 0.418 53 P HA 0.286 nan 4.420 nan 0.000 0.275 53 P C -0.594 176.690 177.300 -0.025 0.000 1.227 53 P CA 0.035 63.124 63.100 -0.018 0.000 0.781 53 P CB 0.756 32.447 31.700 -0.014 0.000 0.906 54 L N 3.185 124.393 121.223 -0.025 0.000 2.415 54 L HA 0.510 4.859 4.340 0.015 0.000 0.256 54 L C -2.453 174.403 176.870 -0.023 0.000 1.010 54 L CA -2.458 52.361 54.840 -0.035 0.000 0.826 54 L CB 1.970 43.999 42.059 -0.050 0.000 1.405 54 L HN 0.169 nan 8.230 nan 0.000 0.410 55 P HA 0.053 nan 4.420 nan 0.000 0.271 55 P C 0.110 177.415 177.300 0.007 0.000 1.218 55 P CA -0.254 62.848 63.100 0.004 0.000 0.780 55 P CB 0.715 32.428 31.700 0.020 0.000 0.901 56 D N 1.649 122.060 120.400 0.019 0.000 2.133 56 D HA -0.220 4.429 4.640 0.015 0.000 0.195 56 D C 1.052 177.367 176.300 0.026 0.000 0.997 56 D CA 1.664 55.675 54.000 0.019 0.000 0.840 56 D CB 0.007 40.821 40.800 0.023 0.000 0.947 56 D HN 0.500 nan 8.370 nan 0.000 0.452 57 D N 0.337 120.774 120.400 0.061 0.000 2.144 57 D HA -0.132 4.517 4.640 0.015 0.000 0.200 57 D C 2.311 178.646 176.300 0.059 0.000 0.978 57 D CA 0.645 54.699 54.000 0.089 0.000 0.833 57 D CB -0.748 40.155 40.800 0.171 0.000 0.961 57 D HN 0.213 nan 8.370 nan 0.000 0.470 58 V N 0.994 120.924 119.914 0.026 0.000 2.343 58 V HA -0.214 3.915 4.120 0.015 0.000 0.247 58 V C 2.886 178.889 176.094 -0.152 0.000 1.051 58 V CA 1.883 64.100 62.300 -0.139 0.000 1.036 58 V CB -0.788 30.926 31.823 -0.183 0.000 0.654 58 V HN 0.205 nan 8.190 nan 0.000 0.451 59 R N 0.395 120.845 120.500 -0.082 0.000 2.081 59 R HA -0.158 4.191 4.340 0.015 0.000 0.235 59 R C 2.278 178.540 176.300 -0.063 0.000 1.131 59 R CA 1.674 57.735 56.100 -0.066 0.000 0.960 59 R CB -0.440 29.841 30.300 -0.031 0.000 0.856 59 R HN 0.471 nan 8.270 nan 0.000 0.436 60 A N 0.738 123.527 122.820 -0.051 0.000 1.902 60 A HA -0.096 4.233 4.320 0.015 0.000 0.217 60 A C 2.365 179.893 177.584 -0.093 0.000 1.181 60 A CA 1.680 53.701 52.037 -0.026 0.000 0.623 60 A CB -0.796 18.212 19.000 0.015 0.000 0.818 60 A HN 0.555 nan 8.150 nan 0.000 0.443 61 A N -0.237 122.404 122.820 -0.298 0.000 1.855 61 A HA -0.023 4.306 4.320 0.015 0.000 0.215 61 A C 2.170 179.464 177.584 -0.483 0.000 1.191 61 A CA 1.476 53.035 52.037 -0.796 0.000 0.613 61 A CB -0.661 17.589 19.000 -1.251 0.000 0.829 61 A HN 0.460 nan 8.150 nan 0.000 0.442 62 L N -0.350 120.698 121.223 -0.291 0.000 2.083 62 L HA -0.161 4.188 4.340 0.015 0.000 0.209 62 L C 2.827 179.689 176.870 -0.013 0.000 1.083 62 L CA 1.386 56.144 54.840 -0.136 0.000 0.752 62 L CB -0.423 41.565 42.059 -0.119 0.000 0.899 62 L HN 0.331 nan 8.230 nan 0.000 0.433 63 S N -0.094 115.612 115.700 0.010 0.000 2.368 63 S HA -0.141 4.338 4.470 0.015 0.000 0.224 63 S C 2.212 176.960 174.600 0.246 0.000 1.029 63 S CA 1.171 59.435 58.200 0.108 0.000 0.988 63 S CB -0.236 63.021 63.200 0.095 0.000 0.838 63 S HN 0.500 nan 8.310 nan 0.000 0.462 64 A N 1.401 124.345 122.820 0.206 0.000 1.902 64 A HA -0.034 4.295 4.320 0.015 0.000 0.217 64 A C 2.040 179.857 177.584 0.388 0.000 1.181 64 A CA 1.150 53.372 52.037 0.309 0.000 0.623 64 A CB -0.714 18.531 19.000 0.409 0.000 0.818 64 A HN 0.487 nan 8.150 nan 0.000 0.443 65 I N -0.445 120.316 120.570 0.319 0.000 2.361 65 I HA -0.310 3.869 4.170 0.015 0.000 0.251 65 I C 2.728 179.003 176.117 0.263 0.000 1.133 65 I CA 1.296 62.807 61.300 0.352 0.000 1.413 65 I CB -0.341 37.812 38.000 0.255 0.000 1.073 65 I HN 0.448 nan 8.210 nan 0.000 0.424 66 Q N -0.188 119.729 119.800 0.195 0.000 2.124 66 Q HA -0.238 4.111 4.340 0.015 0.000 0.202 66 Q C 2.103 178.152 176.000 0.083 0.000 0.977 66 Q CA 1.606 57.471 55.803 0.102 0.000 0.850 66 Q CB -0.160 28.586 28.738 0.014 0.000 0.901 66 Q HN 0.636 nan 8.270 nan 0.000 0.429 67 H N 0.295 119.439 119.070 0.124 0.000 2.395 67 H HA -0.077 4.488 4.556 0.014 0.000 0.299 67 H C 1.580 176.990 175.328 0.137 0.000 1.070 67 H CA 1.311 57.435 56.048 0.127 0.000 1.356 67 H CB 0.074 29.902 29.762 0.110 0.000 1.401 67 H HN 0.201 nan 8.280 nan 0.000 0.524 68 D N 0.307 120.848 120.400 0.235 0.000 2.097 68 D HA -0.124 4.525 4.640 0.015 0.000 0.195 68 D C 2.188 178.396 176.300 -0.153 0.000 0.989 68 D CA 0.802 54.804 54.000 0.003 0.000 0.827 68 D CB -0.298 40.518 40.800 0.027 0.000 0.966 68 D HN 0.305 nan 8.370 nan 0.000 0.456 69 L N -0.362 120.842 121.223 -0.031 0.000 2.131 69 L HA -0.131 4.219 4.340 0.015 0.000 0.210 69 L C 2.331 179.190 176.870 -0.019 0.000 1.092 69 L CA 0.564 55.377 54.840 -0.045 0.000 0.759 69 L CB -0.331 41.761 42.059 0.054 0.000 0.903 69 L HN -0.024 nan 8.230 nan 0.000 0.435 70 F N 0.944 120.852 119.950 -0.069 0.000 2.146 70 F HA -0.236 4.301 4.527 0.017 0.000 0.298 70 F C 2.309 178.074 175.800 -0.058 0.000 1.096 70 F CA 1.595 59.559 58.000 -0.059 0.000 1.275 70 F CB -0.155 38.807 39.000 -0.063 0.000 1.008 70 F HN 0.091 nan 8.300 nan 0.000 0.480 71 D N 0.473 120.901 120.400 0.047 0.000 2.117 71 D HA -0.193 4.456 4.640 0.015 0.000 0.197 71 D C 2.441 178.636 176.300 -0.175 0.000 0.987 71 D CA 1.281 55.252 54.000 -0.048 0.000 0.829 71 D CB -0.376 40.393 40.800 -0.052 0.000 0.961 71 D HN 0.382 nan 8.370 nan 0.000 0.460 72 L N 0.555 121.640 121.223 -0.230 0.000 2.046 72 L HA -0.098 4.251 4.340 0.015 0.000 0.208 72 L C 2.338 179.100 176.870 -0.179 0.000 1.077 72 L CA 1.814 56.515 54.840 -0.233 0.000 0.747 72 L CB -0.514 41.379 42.059 -0.277 0.000 0.896 72 L HN 0.018 nan 8.230 nan 0.000 0.432 73 G N -1.065 107.610 108.800 -0.208 0.000 2.432 73 G HA2 -0.226 3.743 3.960 0.015 0.000 0.219 73 G HA3 -0.226 3.743 3.960 0.015 0.000 0.219 73 G C 1.440 176.206 174.900 -0.225 0.000 1.135 73 G CA 0.604 45.577 45.100 -0.213 0.000 0.767 73 G HN 0.567 nan 8.290 nan 0.000 0.550 74 G N 0.345 108.978 108.800 -0.277 0.000 2.402 74 G HA2 -0.159 3.810 3.960 0.015 0.000 0.216 74 G HA3 -0.159 3.810 3.960 0.015 0.000 0.216 74 G C 1.516 176.391 174.900 -0.042 0.000 1.162 74 G CA 1.110 46.096 45.100 -0.190 0.000 0.777 74 G HN 0.536 nan 8.290 nan 0.000 0.539 75 E N -0.009 120.173 120.200 -0.030 0.000 2.106 75 E HA -0.036 4.323 4.350 0.015 0.000 0.192 75 E C 2.458 179.056 176.600 -0.004 0.000 0.984 75 E CA 0.467 56.878 56.400 0.019 0.000 0.806 75 E CB -0.184 29.467 29.700 -0.082 0.000 0.750 75 E HN 0.451 nan 8.360 nan 0.000 0.458 76 L N 0.226 121.421 121.223 -0.046 0.000 2.201 76 L HA -0.151 4.198 4.340 0.015 0.000 0.212 76 L C 2.761 179.611 176.870 -0.034 0.000 1.105 76 L CA 0.585 55.401 54.840 -0.039 0.000 0.775 76 L CB -0.341 41.686 42.059 -0.052 0.000 0.913 76 L HN 0.406 nan 8.230 nan 0.000 0.440 77 C N 0.202 119.473 119.300 -0.047 0.000 2.446 77 C HA 0.053 4.522 4.460 0.015 0.000 0.279 77 C C 1.374 176.347 174.990 -0.029 0.000 1.366 77 C CA -0.139 58.850 59.018 -0.048 0.000 1.763 77 C CB -0.449 27.245 27.740 -0.077 0.000 1.929 77 C HN 0.247 nan 8.230 nan 0.000 0.509 78 I N 3.556 124.123 120.570 -0.005 0.000 2.377 78 I HA 0.288 4.467 4.170 0.015 0.000 0.282 78 I C -2.230 173.915 176.117 0.047 0.000 1.091 78 I CA -3.125 58.180 61.300 0.008 0.000 1.207 78 I CB -0.433 37.556 38.000 -0.017 0.000 1.429 78 I HN 0.162 nan 8.210 nan 0.000 0.491 79 P HA 0.013 nan 4.420 nan 0.000 0.258 79 P C 1.024 178.347 177.300 0.038 0.000 1.172 79 P CA 1.241 64.353 63.100 0.021 0.000 0.762 79 P CB 0.871 32.575 31.700 0.008 0.000 0.764 80 G N 2.401 111.223 108.800 0.037 0.000 2.420 80 G HA2 -0.266 3.703 3.960 0.015 0.000 0.221 80 G HA3 -0.266 3.703 3.960 0.015 0.000 0.221 80 G C 0.348 175.285 174.900 0.061 0.000 1.117 80 G CA 0.407 45.531 45.100 0.039 0.000 0.657 80 G HN 0.835 nan 8.290 nan 0.000 0.512 81 H N 1.804 120.864 119.070 -0.016 0.000 2.998 81 H HA 0.516 5.082 4.556 0.017 0.000 0.353 81 H C 0.351 175.668 175.328 -0.018 0.000 1.099 81 H CA 1.168 57.207 56.048 -0.016 0.000 1.393 81 H CB 0.722 30.471 29.762 -0.021 0.000 1.343 81 H HN 1.013 nan 8.280 nan 0.000 0.609 82 A N 3.281 125.693 122.820 -0.681 0.000 2.332 82 A HA 0.660 4.989 4.320 0.015 0.000 0.300 82 A C 0.162 177.374 177.584 -0.620 0.000 1.153 82 A CA -0.010 51.743 52.037 -0.473 0.000 0.764 82 A CB 1.005 19.876 19.000 -0.215 0.000 1.174 82 A HN 0.921 nan 8.150 nan 0.000 0.467 83 A N 2.835 125.414 122.820 -0.401 0.000 2.026 83 A HA 0.462 4.791 4.320 0.015 0.000 0.198 83 A C 0.457 177.940 177.584 -0.169 0.000 1.390 83 A CA 0.440 52.338 52.037 -0.232 0.000 0.915 83 A CB 0.131 19.046 19.000 -0.141 0.000 0.974 83 A HN 0.601 nan 8.150 nan 0.000 0.477 84 I N 2.698 123.131 120.570 -0.228 0.000 2.371 84 I HA 0.304 4.483 4.170 0.015 0.000 0.290 84 I C 0.725 176.855 176.117 0.021 0.000 1.028 84 I CA 0.465 61.599 61.300 -0.277 0.000 1.345 84 I CB 0.412 38.231 38.000 -0.301 0.000 1.407 84 I HN 0.428 nan 8.210 nan 0.000 0.501 85 T N 0.673 115.424 114.554 0.327 0.000 2.807 85 T HA 0.295 4.654 4.350 0.015 0.000 0.277 85 T C 0.688 175.505 174.700 0.196 0.000 1.006 85 T CA -0.574 61.648 62.100 0.204 0.000 1.006 85 T CB 1.637 70.588 68.868 0.139 0.000 1.274 85 T HN 0.476 nan 8.240 nan 0.000 0.569 86 D N -0.077 120.377 120.400 0.089 0.000 2.263 86 D HA 0.019 4.668 4.640 0.015 0.000 0.208 86 D C 2.160 178.475 176.300 0.025 0.000 0.971 86 D CA 1.386 55.421 54.000 0.058 0.000 0.867 86 D CB -0.441 40.372 40.800 0.022 0.000 0.929 86 D HN 0.682 nan 8.370 nan 0.000 0.492 87 A N -0.468 122.337 122.820 -0.025 0.000 1.940 87 A HA -0.216 4.114 4.320 0.015 0.000 0.219 87 A C 1.822 179.304 177.584 -0.171 0.000 1.176 87 A CA 1.827 53.780 52.037 -0.141 0.000 0.631 87 A CB -0.953 17.905 19.000 -0.236 0.000 0.814 87 A HN 0.421 nan 8.150 nan 0.000 0.446 88 H N -0.185 118.908 119.070 0.039 0.000 2.357 88 H HA 0.056 4.621 4.556 0.014 0.000 0.301 88 H C 1.914 177.312 175.328 0.116 0.000 1.082 88 H CA 1.531 57.652 56.048 0.121 0.000 1.342 88 H CB -0.216 29.680 29.762 0.223 0.000 1.389 88 H HN 0.384 nan 8.280 nan 0.000 0.511 89 L N -0.032 121.320 121.223 0.215 0.000 2.046 89 L HA -0.139 4.210 4.340 0.015 0.000 0.208 89 L C 2.751 179.613 176.870 -0.014 0.000 1.077 89 L CA 0.920 55.814 54.840 0.090 0.000 0.747 89 L CB -0.630 41.479 42.059 0.084 0.000 0.896 89 L HN 0.343 nan 8.230 nan 0.000 0.432 90 A N 0.307 123.104 122.820 -0.039 0.000 1.940 90 A HA -0.256 4.073 4.320 0.015 0.000 0.219 90 A C 2.458 179.936 177.584 -0.176 0.000 1.176 90 A CA 1.904 53.887 52.037 -0.090 0.000 0.631 90 A CB -0.598 18.347 19.000 -0.092 0.000 0.814 90 A HN 0.356 nan 8.150 nan 0.000 0.446 91 R N -0.369 119.976 120.500 -0.258 0.000 2.081 91 R HA -0.031 4.318 4.340 0.015 0.000 0.235 91 R C 1.957 177.898 176.300 -0.598 0.000 1.131 91 R CA 1.374 57.148 56.100 -0.544 0.000 0.960 91 R CB -0.379 29.525 30.300 -0.660 0.000 0.856 91 R HN 0.531 nan 8.270 nan 0.000 0.436 92 L N 0.563 121.630 121.223 -0.260 0.000 2.046 92 L HA -0.206 4.143 4.340 0.015 0.000 0.208 92 L C 1.876 178.766 176.870 0.033 0.000 1.077 92 L CA 1.272 56.108 54.840 -0.007 0.000 0.747 92 L CB -0.536 41.480 42.059 -0.072 0.000 0.896 92 L HN 0.252 nan 8.230 nan 0.000 0.432 93 D N 0.158 120.537 120.400 -0.036 0.000 2.144 93 D HA -0.139 4.510 4.640 0.015 0.000 0.199 93 D C 2.095 178.402 176.300 0.012 0.000 0.984 93 D CA 1.525 55.525 54.000 0.000 0.000 0.834 93 D CB -0.276 40.511 40.800 -0.022 0.000 0.955 93 D HN 0.363 nan 8.370 nan 0.000 0.465 94 G N 0.289 109.043 108.800 -0.076 0.000 2.421 94 G HA2 -0.232 3.737 3.960 0.015 0.000 0.216 94 G HA3 -0.232 3.737 3.960 0.015 0.000 0.216 94 G C 1.373 176.322 174.900 0.080 0.000 1.171 94 G CA 0.350 45.403 45.100 -0.078 0.000 0.775 94 G HN 0.213 nan 8.290 nan 0.000 0.543 95 W N 0.747 122.094 121.300 0.078 0.000 2.363 95 W HA 0.125 4.792 4.660 0.011 0.000 0.296 95 W C 2.517 179.187 176.519 0.251 0.000 1.212 95 W CA 0.215 57.665 57.345 0.176 0.000 1.260 95 W CB -1.094 28.512 29.460 0.244 0.000 1.131 95 W HN 0.165 nan 8.180 nan 0.000 0.530 96 L N 0.168 121.622 121.223 0.385 0.000 2.012 96 L HA -0.223 4.126 4.340 0.015 0.000 0.210 96 L C 2.701 179.696 176.870 0.209 0.000 1.073 96 L CA 1.739 56.743 54.840 0.273 0.000 0.748 96 L CB -1.210 40.952 42.059 0.171 0.000 0.891 96 L HN -0.135 nan 8.230 nan 0.000 0.431 97 A N -0.734 122.180 122.820 0.155 0.000 1.877 97 A HA -0.312 4.017 4.320 0.015 0.000 0.216 97 A C 2.099 179.738 177.584 0.092 0.000 1.186 97 A CA 2.030 54.128 52.037 0.101 0.000 0.620 97 A CB -0.889 18.153 19.000 0.070 0.000 0.822 97 A HN 0.550 nan 8.150 nan 0.000 0.443 98 H N -1.785 117.286 119.070 0.002 0.000 2.290 98 H HA -0.204 4.360 4.556 0.014 0.000 0.298 98 H C 1.748 176.962 175.328 -0.189 0.000 1.087 98 H CA 2.502 58.472 56.048 -0.130 0.000 1.291 98 H CB -0.383 29.240 29.762 -0.232 0.000 1.369 98 H HN 0.527 nan 8.280 nan 0.000 0.492 99 Y N -0.028 120.288 120.300 0.026 0.000 2.314 99 Y HA -0.033 4.525 4.550 0.013 0.000 0.293 99 Y C 2.539 178.407 175.900 -0.052 0.000 1.129 99 Y CA 1.248 59.309 58.100 -0.065 0.000 1.201 99 Y CB -0.480 38.000 38.460 0.034 0.000 0.999 99 Y HN 0.362 nan 8.280 nan 0.000 0.541 100 N N -0.761 118.015 118.700 0.126 0.000 2.244 100 N HA -0.109 4.640 4.740 0.015 0.000 0.183 100 N C 1.951 177.476 175.510 0.024 0.000 1.016 100 N CA 0.810 53.911 53.050 0.085 0.000 0.866 100 N CB -0.336 38.207 38.487 0.094 0.000 0.980 100 N HN 0.325 nan 8.380 nan 0.000 0.430 101 G N -0.371 108.417 108.800 -0.020 0.000 2.848 101 G HA2 -0.145 3.824 3.960 0.015 0.000 0.208 101 G HA3 -0.145 3.824 3.960 0.015 0.000 0.208 101 G C 0.995 175.848 174.900 -0.077 0.000 1.152 101 G CA -0.008 45.066 45.100 -0.044 0.000 0.789 101 G HN 0.302 nan 8.290 nan 0.000 0.531 102 Q N -0.624 119.124 119.800 -0.087 0.000 2.247 102 Q HA 0.382 4.731 4.340 0.015 0.000 0.211 102 Q C -0.107 175.880 176.000 -0.022 0.000 0.861 102 Q CA -0.088 55.663 55.803 -0.087 0.000 0.949 102 Q CB 0.252 28.908 28.738 -0.136 0.000 1.115 102 Q HN 0.321 nan 8.270 nan 0.000 0.507 103 L N 1.533 122.754 121.223 -0.003 0.000 2.371 103 L HA 0.589 4.938 4.340 0.015 0.000 0.262 103 L C -2.250 174.625 176.870 0.008 0.000 1.006 103 L CA -2.226 52.618 54.840 0.007 0.000 0.818 103 L CB 1.843 43.915 42.059 0.020 0.000 1.354 103 L HN 0.029 nan 8.230 nan 0.000 0.415 104 P HA 0.279 nan 4.420 nan 0.000 0.277 104 P C -2.658 174.650 177.300 0.014 0.000 1.240 104 P CA -1.426 61.678 63.100 0.006 0.000 0.798 104 P CB -0.177 31.524 31.700 0.002 0.000 0.979 105 P HA 0.037 nan 4.420 nan 0.000 0.261 105 P C -0.228 177.082 177.300 0.016 0.000 1.183 105 P CA -0.053 63.056 63.100 0.015 0.000 0.761 105 P CB 0.039 31.741 31.700 0.004 0.000 0.785 106 L N 3.886 125.130 121.223 0.035 0.000 2.433 106 L HA 0.053 4.403 4.340 0.015 0.000 0.275 106 L C 1.235 178.099 176.870 -0.010 0.000 1.128 106 L CA 0.701 55.565 54.840 0.040 0.000 0.875 106 L CB 0.276 42.402 42.059 0.112 0.000 1.171 106 L HN 0.314 nan 8.230 nan 0.000 0.463 107 E N 2.269 122.451 120.200 -0.029 0.000 2.132 107 E HA 0.102 4.461 4.350 0.015 0.000 0.193 107 E C -0.095 176.424 176.600 -0.134 0.000 0.951 107 E CA 0.739 57.098 56.400 -0.068 0.000 0.843 107 E CB 0.372 30.046 29.700 -0.044 0.000 0.807 107 E HN 0.709 nan 8.360 nan 0.000 0.467 108 E N -0.865 119.275 120.200 -0.102 0.000 2.232 108 E HA 0.345 4.704 4.350 0.015 0.000 0.264 108 E C -0.835 175.701 176.600 -0.107 0.000 0.973 108 E CA -0.712 55.603 56.400 -0.142 0.000 0.849 108 E CB 0.497 30.181 29.700 -0.027 0.000 1.198 108 E HN -0.045 nan 8.360 nan 0.000 0.407 109 F N 1.022 121.001 119.950 0.048 0.000 2.553 109 F HA 0.086 4.620 4.527 0.012 0.000 0.356 109 F C 0.521 176.365 175.800 0.073 0.000 1.142 109 F CA 0.193 58.230 58.000 0.061 0.000 1.322 109 F CB 0.246 39.267 39.000 0.035 0.000 1.126 109 F HN 0.125 nan 8.300 nan 0.000 0.599 110 I N 3.923 124.689 120.570 0.327 0.000 2.493 110 I HA 0.324 4.503 4.170 0.015 0.000 0.298 110 I C -0.200 175.988 176.117 0.118 0.000 0.998 110 I CA -0.719 60.702 61.300 0.201 0.000 1.137 110 I CB 1.476 39.614 38.000 0.230 0.000 1.310 110 I HN 0.354 nan 8.210 nan 0.000 0.445 111 L N 6.638 127.871 121.223 0.017 0.000 2.322 111 L HA 0.425 4.774 4.340 0.015 0.000 0.279 111 L C -2.102 174.644 176.870 -0.206 0.000 1.036 111 L CA -1.753 53.053 54.840 -0.057 0.000 0.807 111 L CB 1.574 43.613 42.059 -0.033 0.000 1.226 111 L HN 0.320 nan 8.230 nan 0.000 0.433 112 P HA 0.248 nan 4.420 nan 0.000 0.271 112 P C -0.174 176.983 177.300 -0.239 0.000 1.233 112 P CA 0.346 63.083 63.100 -0.604 0.000 0.764 112 P CB 1.181 32.650 31.700 -0.385 0.000 0.825 113 G N 1.068 109.789 108.800 -0.131 0.000 2.345 113 G HA2 0.510 4.479 3.960 0.015 0.000 0.285 113 G HA3 0.510 4.479 3.960 0.015 0.000 0.285 113 G C -0.514 174.401 174.900 0.025 0.000 1.297 113 G CA 0.595 45.689 45.100 -0.009 0.000 0.875 113 G HN 0.795 nan 8.290 nan 0.000 0.506 114 G N -1.080 107.727 108.800 0.012 0.000 2.317 114 G HA2 0.518 4.487 3.960 0.015 0.000 0.196 114 G HA3 0.518 4.487 3.960 0.015 0.000 0.196 114 G C 0.598 175.501 174.900 0.005 0.000 1.255 114 G CA 1.117 46.222 45.100 0.008 0.000 1.243 114 G HN 2.460 nan 8.290 nan 0.000 0.535 115 A N 0.167 122.986 122.820 -0.001 0.000 2.425 115 A HA 0.612 4.941 4.320 0.015 0.000 0.242 115 A C 1.647 179.228 177.584 -0.004 0.000 1.077 115 A CA 1.311 53.344 52.037 -0.006 0.000 0.781 115 A CB 0.289 19.280 19.000 -0.014 0.000 1.020 115 A HN 1.312 nan 8.150 nan 0.000 0.494 116 R N 1.233 121.730 120.500 -0.005 0.000 2.119 116 R HA -0.191 4.158 4.340 0.015 0.000 0.246 116 R C 1.991 178.286 176.300 -0.009 0.000 1.146 116 R CA 2.294 58.392 56.100 -0.004 0.000 0.962 116 R CB -0.768 29.529 30.300 -0.006 0.000 0.863 116 R HN 0.881 nan 8.270 nan 0.000 0.442 117 G N -0.305 108.482 108.800 -0.021 0.000 2.418 117 G HA2 -0.282 3.687 3.960 0.015 0.000 0.217 117 G HA3 -0.282 3.687 3.960 0.015 0.000 0.217 117 G C 1.515 176.386 174.900 -0.048 0.000 1.158 117 G CA 0.805 45.882 45.100 -0.037 0.000 0.771 117 G HN 0.509 nan 8.290 nan 0.000 0.545 118 A N 1.078 123.874 122.820 -0.041 0.000 1.933 118 A HA 0.304 4.633 4.320 0.015 0.000 0.218 118 A C 2.804 180.407 177.584 0.031 0.000 1.175 118 A CA 2.178 54.188 52.037 -0.046 0.000 0.628 118 A CB -0.724 18.264 19.000 -0.020 0.000 0.814 118 A HN 0.771 nan 8.150 nan 0.000 0.444 119 A N -0.281 122.574 122.820 0.057 0.000 1.902 119 A HA -0.014 4.315 4.320 0.015 0.000 0.217 119 A C 2.150 179.779 177.584 0.074 0.000 1.181 119 A CA 1.434 53.527 52.037 0.093 0.000 0.623 119 A CB -0.562 18.466 19.000 0.046 0.000 0.818 119 A HN 0.465 nan 8.150 nan 0.000 0.443 120 L N -0.851 120.385 121.223 0.023 0.000 2.093 120 L HA -0.168 4.181 4.340 0.015 0.000 0.208 120 L C 3.062 179.928 176.870 -0.008 0.000 1.085 120 L CA 0.913 55.759 54.840 0.009 0.000 0.755 120 L CB -0.487 41.567 42.059 -0.009 0.000 0.904 120 L HN 0.443 nan 8.230 nan 0.000 0.435 121 A N -0.995 121.791 122.820 -0.057 0.000 1.933 121 A HA -0.229 4.100 4.320 0.015 0.000 0.218 121 A C 2.113 179.623 177.584 -0.123 0.000 1.175 121 A CA 1.357 53.319 52.037 -0.125 0.000 0.628 121 A CB -0.683 18.182 19.000 -0.224 0.000 0.814 121 A HN 0.408 nan 8.150 nan 0.000 0.444 122 H N -0.918 118.144 119.070 -0.013 0.000 2.395 122 H HA -0.033 4.531 4.556 0.014 0.000 0.299 122 H C 2.292 177.637 175.328 0.029 0.000 1.070 122 H CA 1.616 57.676 56.048 0.020 0.000 1.356 122 H CB -0.206 29.566 29.762 0.017 0.000 1.401 122 H HN 0.295 nan 8.280 nan 0.000 0.524 123 V N 0.083 120.072 119.914 0.126 0.000 2.358 123 V HA -0.255 3.874 4.120 0.015 0.000 0.246 123 V C 2.775 178.904 176.094 0.059 0.000 1.047 123 V CA 1.401 63.748 62.300 0.079 0.000 1.035 123 V CB -0.612 31.241 31.823 0.050 0.000 0.658 123 V HN 0.483 nan 8.190 nan 0.000 0.452 124 C N -0.453 118.869 119.300 0.038 0.000 2.413 124 C HA -0.167 4.302 4.460 0.015 0.000 0.276 124 C C 2.921 177.937 174.990 0.043 0.000 1.248 124 C CA 1.485 60.520 59.018 0.028 0.000 1.742 124 C CB -1.165 26.577 27.740 0.002 0.000 2.017 124 C HN 0.570 nan 8.230 nan 0.000 0.481 125 R N 1.103 121.634 120.500 0.052 0.000 2.083 125 R HA -0.178 4.171 4.340 0.015 0.000 0.237 125 R C 2.245 178.598 176.300 0.087 0.000 1.137 125 R CA 2.489 58.638 56.100 0.081 0.000 0.951 125 R CB -0.641 29.738 30.300 0.132 0.000 0.851 125 R HN 0.710 nan 8.270 nan 0.000 0.434 126 T N -1.920 112.690 114.554 0.094 0.000 2.821 126 T HA -0.045 4.314 4.350 0.015 0.000 0.267 126 T C 1.971 176.703 174.700 0.053 0.000 1.046 126 T CA 1.300 63.444 62.100 0.073 0.000 1.139 126 T CB -0.418 68.492 68.868 0.069 0.000 0.871 126 T HN 0.079 nan 8.240 nan 0.000 0.454 127 V N 0.743 120.686 119.914 0.050 0.000 2.515 127 V HA -0.118 4.011 4.120 0.015 0.000 0.250 127 V C 3.065 179.186 176.094 0.044 0.000 1.058 127 V CA 1.281 63.605 62.300 0.041 0.000 1.064 127 V CB -0.954 30.891 31.823 0.036 0.000 0.675 127 V HN 0.773 nan 8.190 nan 0.000 0.461 128 C N 0.587 119.918 119.300 0.053 0.000 2.429 128 C HA -0.141 4.328 4.460 0.015 0.000 0.277 128 C C 3.010 178.033 174.990 0.054 0.000 1.262 128 C CA 1.151 60.206 59.018 0.060 0.000 1.733 128 C CB -0.990 26.790 27.740 0.066 0.000 2.010 128 C HN 0.524 nan 8.230 nan 0.000 0.483 129 R N -0.049 120.481 120.500 0.049 0.000 2.115 129 R HA -0.104 4.245 4.340 0.015 0.000 0.230 129 R C 2.475 178.795 176.300 0.033 0.000 1.111 129 R CA 1.514 57.638 56.100 0.040 0.000 0.976 129 R CB -0.397 29.925 30.300 0.037 0.000 0.870 129 R HN 0.595 nan 8.270 nan 0.000 0.445 130 R N 0.754 121.273 120.500 0.033 0.000 2.075 130 R HA -0.068 4.281 4.340 0.015 0.000 0.232 130 R C 2.074 178.389 176.300 0.025 0.000 1.126 130 R CA 1.493 57.608 56.100 0.025 0.000 0.963 130 R CB -0.203 30.111 30.300 0.024 0.000 0.858 130 R HN 0.191 nan 8.270 nan 0.000 0.435 131 A N 0.678 123.517 122.820 0.031 0.000 1.930 131 A HA -0.186 4.143 4.320 0.015 0.000 0.217 131 A C 2.038 179.641 177.584 0.032 0.000 1.175 131 A CA 1.549 53.604 52.037 0.030 0.000 0.627 131 A CB -0.557 18.466 19.000 0.040 0.000 0.815 131 A HN 0.621 nan 8.150 nan 0.000 0.443 132 E N -0.110 120.112 120.200 0.038 0.000 2.077 132 E HA -0.208 4.151 4.350 0.015 0.000 0.193 132 E C 2.211 178.826 176.600 0.025 0.000 0.989 132 E CA 1.051 57.474 56.400 0.037 0.000 0.800 132 E CB -0.109 29.614 29.700 0.038 0.000 0.746 132 E HN 0.595 nan 8.360 nan 0.000 0.452 133 R N -0.012 120.500 120.500 0.021 0.000 2.096 133 R HA -0.056 4.293 4.340 0.015 0.000 0.235 133 R C 2.611 178.919 176.300 0.012 0.000 1.127 133 R CA 1.372 57.481 56.100 0.015 0.000 0.968 133 R CB -0.201 30.106 30.300 0.013 0.000 0.861 133 R HN 0.079 nan 8.270 nan 0.000 0.440 134 S N 0.910 116.617 115.700 0.013 0.000 2.383 134 S HA -0.038 4.441 4.470 0.015 0.000 0.227 134 S C 1.956 176.560 174.600 0.007 0.000 1.026 134 S CA 0.898 59.103 58.200 0.008 0.000 0.981 134 S CB -0.064 63.140 63.200 0.008 0.000 0.818 134 S HN 0.206 nan 8.310 nan 0.000 0.472 135 I N 0.842 121.419 120.570 0.011 0.000 2.252 135 I HA -0.118 4.061 4.170 0.015 0.000 0.245 135 I C 2.108 178.231 176.117 0.010 0.000 1.102 135 I CA 0.782 62.088 61.300 0.010 0.000 1.385 135 I CB -0.320 37.691 38.000 0.018 0.000 1.064 135 I HN 0.138 nan 8.210 nan 0.000 0.414 136 V N 1.029 120.951 119.914 0.013 0.000 2.343 136 V HA -0.289 3.840 4.120 0.015 0.000 0.247 136 V C 2.706 178.804 176.094 0.007 0.000 1.051 136 V CA 1.986 64.292 62.300 0.011 0.000 1.036 136 V CB -0.915 30.915 31.823 0.012 0.000 0.654 136 V HN 0.491 nan 8.190 nan 0.000 0.451 137 A N -0.171 122.653 122.820 0.006 0.000 1.933 137 A HA -0.201 4.128 4.320 0.015 0.000 0.218 137 A C 2.154 179.739 177.584 0.003 0.000 1.175 137 A CA 2.041 54.080 52.037 0.004 0.000 0.628 137 A CB -0.565 18.438 19.000 0.003 0.000 0.814 137 A HN 0.472 nan 8.150 nan 0.000 0.444 138 L N 0.209 121.434 121.223 0.002 0.000 2.083 138 L HA -0.029 4.320 4.340 0.015 0.000 0.209 138 L C 2.285 179.156 176.870 0.001 0.000 1.083 138 L CA 2.312 57.152 54.840 0.000 0.000 0.752 138 L CB -0.991 41.067 42.059 -0.002 0.000 0.899 138 L HN 0.274 nan 8.230 nan 0.000 0.433 139 G N -1.285 107.516 108.800 0.002 0.000 2.471 139 G HA2 -0.162 3.807 3.960 0.015 0.000 0.219 139 G HA3 -0.162 3.807 3.960 0.015 0.000 0.219 139 G C 1.531 176.432 174.900 0.003 0.000 1.125 139 G CA 0.596 45.698 45.100 0.003 0.000 0.775 139 G HN 0.630 nan 8.290 nan 0.000 0.548 140 A N 0.849 123.670 122.820 0.003 0.000 2.066 140 A HA 0.137 4.466 4.320 0.015 0.000 0.218 140 A C 2.526 180.111 177.584 0.001 0.000 1.157 140 A CA 2.129 54.167 52.037 0.002 0.000 0.670 140 A CB -0.213 18.788 19.000 0.002 0.000 0.804 140 A HN 0.674 nan 8.150 nan 0.000 0.453 141 S N -1.745 113.955 115.700 0.001 0.000 2.520 141 S HA 0.274 4.753 4.470 0.015 0.000 0.219 141 S C 0.261 174.861 174.600 0.000 0.000 1.028 141 S CA -0.209 57.992 58.200 0.000 0.000 0.921 141 S CB 0.217 63.417 63.200 -0.000 0.000 0.844 141 S HN 0.498 nan 8.310 nan 0.000 0.495 142 E N 1.203 121.403 120.200 0.000 0.000 2.356 142 E HA 0.492 4.851 4.350 0.015 0.000 0.275 142 E C -3.142 173.459 176.600 0.001 0.000 0.904 142 E CA -2.539 53.861 56.400 0.000 0.000 0.757 142 E CB 1.886 31.586 29.700 -0.000 0.000 1.232 142 E HN 0.079 nan 8.360 nan 0.000 0.442 143 P HA 0.122 nan 4.420 nan 0.000 0.268 143 P C -1.301 176.000 177.300 0.001 0.000 1.205 143 P CA -0.173 62.928 63.100 0.002 0.000 0.771 143 P CB 0.421 32.123 31.700 0.002 0.000 0.858 144 L N 3.184 124.408 121.223 0.001 0.000 2.493 144 L HA 0.393 4.742 4.340 0.015 0.000 0.265 144 L C -0.663 176.206 176.870 -0.001 0.000 0.954 144 L CA -0.604 54.236 54.840 -0.001 0.000 0.844 144 L CB 1.628 43.687 42.059 -0.000 0.000 1.302 144 L HN 0.184 nan 8.230 nan 0.000 0.405 145 N N 2.259 120.955 118.700 -0.006 0.000 2.374 145 N HA 0.140 4.889 4.740 0.015 0.000 0.241 145 N C 0.704 176.215 175.510 0.001 0.000 1.262 145 N CA 0.699 53.745 53.050 -0.007 0.000 0.880 145 N CB 1.423 39.899 38.487 -0.020 0.000 1.105 145 N HN 0.822 nan 8.380 nan 0.000 0.438 146 A N 1.489 124.313 122.820 0.008 0.000 2.067 146 A HA 0.070 4.400 4.320 0.015 0.000 0.217 146 A C 2.061 179.663 177.584 0.031 0.000 1.156 146 A CA 1.287 53.335 52.037 0.018 0.000 0.683 146 A CB -0.504 18.507 19.000 0.018 0.000 0.808 146 A HN 0.737 nan 8.150 nan 0.000 0.455 147 A N 0.949 123.787 122.820 0.030 0.000 1.892 147 A HA -0.109 4.220 4.320 0.015 0.000 0.218 147 A C 0.256 177.886 177.584 0.076 0.000 1.188 147 A CA 2.063 54.133 52.037 0.055 0.000 0.631 147 A CB -1.739 17.282 19.000 0.036 0.000 0.822 147 A HN 0.438 nan 8.150 nan 0.000 0.447 148 P HA -0.204 nan 4.420 nan 0.000 0.214 148 P C 1.843 179.197 177.300 0.091 0.000 1.163 148 P CA 1.714 64.835 63.100 0.035 0.000 0.889 148 P CB -0.150 31.546 31.700 -0.007 0.000 0.790 149 R N -0.088 120.451 120.500 0.065 0.000 2.075 149 R HA -0.086 4.263 4.340 0.015 0.000 0.232 149 R C 2.282 178.630 176.300 0.080 0.000 1.126 149 R CA 1.390 57.529 56.100 0.065 0.000 0.963 149 R CB -0.275 30.049 30.300 0.040 0.000 0.858 149 R HN 0.053 nan 8.270 nan 0.000 0.435 150 R N -0.909 119.640 120.500 0.081 0.000 2.096 150 R HA -0.191 4.158 4.340 0.015 0.000 0.235 150 R C 2.156 178.511 176.300 0.091 0.000 1.127 150 R CA 1.766 57.909 56.100 0.073 0.000 0.968 150 R CB -0.438 29.902 30.300 0.066 0.000 0.861 150 R HN 0.334 nan 8.270 nan 0.000 0.440 151 Y N 1.219 121.539 120.300 0.033 0.000 2.133 151 Y HA -0.251 4.302 4.550 0.005 0.000 0.287 151 Y C 2.244 178.178 175.900 0.057 0.000 1.134 151 Y CA 1.777 59.907 58.100 0.050 0.000 1.133 151 Y CB -0.175 38.306 38.460 0.035 0.000 0.987 151 Y HN -0.099 nan 8.280 nan 0.000 0.502 152 V N -0.728 119.340 119.914 0.257 0.000 2.626 152 V HA -0.243 3.886 4.120 0.015 0.000 0.252 152 V C 2.069 178.197 176.094 0.056 0.000 1.067 152 V CA 2.168 64.567 62.300 0.164 0.000 1.081 152 V CB -1.111 30.806 31.823 0.156 0.000 0.686 152 V HN 0.605 nan 8.190 nan 0.000 0.468 153 N N 1.146 119.871 118.700 0.042 0.000 2.084 153 N HA -0.211 4.538 4.740 0.015 0.000 0.190 153 N C 2.167 177.674 175.510 -0.004 0.000 1.030 153 N CA 1.945 55.008 53.050 0.020 0.000 0.849 153 N CB -0.085 38.414 38.487 0.021 0.000 1.012 153 N HN 0.514 nan 8.380 nan 0.000 0.423 154 R N 0.263 120.741 120.500 -0.037 0.000 2.092 154 R HA -0.089 4.260 4.340 0.015 0.000 0.231 154 R C 2.268 178.534 176.300 -0.057 0.000 1.119 154 R CA 0.749 56.817 56.100 -0.053 0.000 0.970 154 R CB -0.360 29.882 30.300 -0.096 0.000 0.864 154 R HN 0.212 nan 8.270 nan 0.000 0.440 155 L N 1.098 122.250 121.223 -0.117 0.000 2.083 155 L HA -0.166 4.183 4.340 0.015 0.000 0.209 155 L C 2.246 179.124 176.870 0.014 0.000 1.083 155 L CA 2.061 56.862 54.840 -0.066 0.000 0.752 155 L CB -0.573 41.449 42.059 -0.061 0.000 0.899 155 L HN 0.178 nan 8.230 nan 0.000 0.433 156 S N -1.648 114.068 115.700 0.027 0.000 2.382 156 S HA -0.182 4.297 4.470 0.015 0.000 0.228 156 S C 1.725 176.369 174.600 0.074 0.000 1.027 156 S CA 1.188 59.419 58.200 0.052 0.000 0.991 156 S CB -0.710 62.518 63.200 0.045 0.000 0.823 156 S HN 0.514 nan 8.310 nan 0.000 0.469 157 D N 1.398 121.831 120.400 0.056 0.000 2.117 157 D HA 0.012 4.661 4.640 0.015 0.000 0.198 157 D C 1.914 178.296 176.300 0.136 0.000 0.982 157 D CA 0.815 54.864 54.000 0.082 0.000 0.828 157 D CB -0.513 40.316 40.800 0.047 0.000 0.967 157 D HN 0.371 nan 8.370 nan 0.000 0.464 158 L N 0.801 122.080 121.223 0.093 0.000 2.046 158 L HA -0.088 4.261 4.340 0.015 0.000 0.208 158 L C 2.116 179.001 176.870 0.025 0.000 1.077 158 L CA 1.343 56.236 54.840 0.088 0.000 0.747 158 L CB -0.602 41.514 42.059 0.095 0.000 0.896 158 L HN -0.006 nan 8.230 nan 0.000 0.432 159 L N -1.711 119.523 121.223 0.017 0.000 2.131 159 L HA -0.220 4.129 4.340 0.015 0.000 0.210 159 L C 2.404 179.224 176.870 -0.083 0.000 1.092 159 L CA 1.272 56.083 54.840 -0.048 0.000 0.759 159 L CB -0.617 41.430 42.059 -0.020 0.000 0.903 159 L HN 0.324 nan 8.230 nan 0.000 0.435 160 F N 0.106 119.989 119.950 -0.112 0.000 2.113 160 F HA -0.177 4.362 4.527 0.020 0.000 0.297 160 F C 2.236 177.971 175.800 -0.108 0.000 1.103 160 F CA 1.470 59.402 58.000 -0.112 0.000 1.248 160 F CB -0.208 38.800 39.000 0.013 0.000 0.999 160 F HN -0.268 nan 8.300 nan 0.000 0.475 161 V N 0.902 120.851 119.914 0.058 0.000 2.343 161 V HA -0.303 3.826 4.120 0.015 0.000 0.247 161 V C 2.490 178.477 176.094 -0.178 0.000 1.051 161 V CA 1.902 64.189 62.300 -0.023 0.000 1.036 161 V CB -0.751 31.140 31.823 0.114 0.000 0.654 161 V HN 0.384 nan 8.190 nan 0.000 0.451 162 L N -0.005 121.078 121.223 -0.233 0.000 2.131 162 L HA -0.153 4.196 4.340 0.015 0.000 0.210 162 L C 2.708 179.394 176.870 -0.307 0.000 1.092 162 L CA 1.350 55.986 54.840 -0.339 0.000 0.759 162 L CB -0.767 41.075 42.059 -0.361 0.000 0.903 162 L HN 0.381 nan 8.230 nan 0.000 0.435 163 A N 0.338 122.935 122.820 -0.372 0.000 1.902 163 A HA -0.206 4.123 4.320 0.015 0.000 0.217 163 A C 2.384 179.798 177.584 -0.283 0.000 1.181 163 A CA 1.430 53.223 52.037 -0.408 0.000 0.623 163 A CB -0.421 18.066 19.000 -0.854 0.000 0.818 163 A HN 0.329 nan 8.150 nan 0.000 0.443 164 R N -0.691 119.621 120.500 -0.314 0.000 2.081 164 R HA -0.077 4.272 4.340 0.015 0.000 0.235 164 R C 2.021 178.243 176.300 -0.130 0.000 1.131 164 R CA 1.426 57.403 56.100 -0.205 0.000 0.960 164 R CB -0.628 29.544 30.300 -0.213 0.000 0.856 164 R HN 0.395 nan 8.270 nan 0.000 0.436 165 V N 1.688 121.519 119.914 -0.139 0.000 2.343 165 V HA -0.218 3.911 4.120 0.015 0.000 0.247 165 V C 2.304 178.343 176.094 -0.092 0.000 1.051 165 V CA 1.625 63.869 62.300 -0.094 0.000 1.036 165 V CB -0.405 31.343 31.823 -0.127 0.000 0.654 165 V HN 0.292 nan 8.190 nan 0.000 0.451 166 L N -0.069 121.077 121.223 -0.127 0.000 2.141 166 L HA -0.120 4.229 4.340 0.015 0.000 0.209 166 L C 2.437 179.267 176.870 -0.067 0.000 1.094 166 L CA 1.121 55.902 54.840 -0.099 0.000 0.763 166 L CB -0.670 41.319 42.059 -0.117 0.000 0.908 166 L HN 0.376 nan 8.230 nan 0.000 0.437 167 N N 0.502 119.161 118.700 -0.068 0.000 2.142 167 N HA -0.133 4.616 4.740 0.015 0.000 0.186 167 N C 1.964 177.454 175.510 -0.033 0.000 1.023 167 N CA 1.188 54.212 53.050 -0.043 0.000 0.852 167 N CB -0.046 38.418 38.487 -0.038 0.000 0.998 167 N HN 0.304 nan 8.380 nan 0.000 0.424 168 R N 0.491 120.970 120.500 -0.035 0.000 2.075 168 R HA 0.077 4.426 4.340 0.015 0.000 0.232 168 R C 2.173 178.463 176.300 -0.018 0.000 1.126 168 R CA 1.178 57.264 56.100 -0.023 0.000 0.963 168 R CB -0.255 30.033 30.300 -0.020 0.000 0.858 168 R HN 0.139 nan 8.270 nan 0.000 0.435 169 A N 1.102 123.909 122.820 -0.022 0.000 1.972 169 A HA -0.044 4.285 4.320 0.015 0.000 0.219 169 A C 2.122 179.697 177.584 -0.016 0.000 1.169 169 A CA 1.591 53.619 52.037 -0.016 0.000 0.635 169 A CB -0.356 18.632 19.000 -0.020 0.000 0.810 169 A HN 0.375 nan 8.150 nan 0.000 0.446 170 A N -1.663 121.145 122.820 -0.021 0.000 2.251 170 A HA 0.426 4.755 4.320 0.015 0.000 0.209 170 A C 1.668 179.245 177.584 -0.013 0.000 1.187 170 A CA 1.056 53.083 52.037 -0.017 0.000 0.823 170 A CB -0.985 18.003 19.000 -0.021 0.000 0.846 170 A HN 1.853 nan 8.150 nan 0.000 0.486 171 G N -1.664 107.129 108.800 -0.012 0.000 2.176 171 G HA2 -0.043 3.926 3.960 0.015 0.000 0.252 171 G HA3 -0.043 3.926 3.960 0.015 0.000 0.252 171 G C 0.675 175.569 174.900 -0.009 0.000 1.024 171 G CA 0.600 45.695 45.100 -0.009 0.000 0.755 171 G HN 1.293 nan 8.290 nan 0.000 0.507 172 G N -1.124 107.669 108.800 -0.012 0.000 2.857 172 G HA2 1.040 5.009 3.960 0.015 0.000 0.217 172 G HA3 1.040 5.009 3.960 0.015 0.000 0.217 172 G C -0.138 174.755 174.900 -0.011 0.000 1.357 172 G CA 0.254 45.348 45.100 -0.011 0.000 1.033 172 G HN 1.762 nan 8.290 nan 0.000 0.571 173 A N -0.943 121.871 122.820 -0.010 0.000 2.604 173 A HA 0.587 4.916 4.320 0.015 0.000 0.295 173 A C -1.450 176.129 177.584 -0.009 0.000 1.067 173 A CA -0.660 51.371 52.037 -0.010 0.000 0.683 173 A CB 1.154 20.150 19.000 -0.006 0.000 1.281 173 A HN 0.463 nan 8.150 nan 0.000 0.407 174 D N 0.799 121.192 120.400 -0.011 0.000 2.399 174 D HA 0.323 4.972 4.640 0.015 0.000 0.241 174 D C 0.028 176.329 176.300 0.001 0.000 1.133 174 D CA 0.382 54.378 54.000 -0.006 0.000 0.890 174 D CB 1.208 42.002 40.800 -0.011 0.000 1.201 174 D HN 0.214 nan 8.370 nan 0.000 0.432 175 V N 3.650 123.563 119.914 -0.003 0.000 2.408 175 V HA 0.169 4.298 4.120 0.015 0.000 0.267 175 V C 0.818 176.923 176.094 0.018 0.000 1.047 175 V CA -0.458 61.842 62.300 -0.000 0.000 0.937 175 V CB 0.289 32.102 31.823 -0.016 0.000 0.999 175 V HN 0.267 nan 8.190 nan 0.000 0.472 176 L N 0.000 121.240 121.223 0.028 0.000 2.949 176 L HA 0.000 4.349 4.340 0.015 0.000 0.249 176 L CA 0.000 54.871 54.840 0.051 0.000 0.813 176 L CB 0.000 42.084 42.059 0.042 0.000 0.961 176 L HN 0.000 nan 8.230 nan 0.000 0.502