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 1vb6_1_A DATA FIRST_RESID 20 DATA SEQUENCE GIFFPALEQN MMGAVLINEN DEVMFFNPAA EKLWGYKREE VIGNNIDMLI DATA SEQUENCE PRDLRPAHPE YIRHNREGGK ARVEGMSREL QLEKKDGSKI WTRFALSKVS DATA SEQUENCE AEGKVYYLAL VRDA 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 20 G C 0.000 174.909 174.900 0.015 0.000 0.946 20 G CA 0.000 45.136 45.100 0.061 0.000 0.502 21 I N 0.475 120.960 120.570 -0.141 0.000 3.783 21 I HA 0.452 4.628 4.170 0.010 0.000 0.310 21 I C 1.789 177.758 176.117 -0.246 0.000 1.274 21 I CA -0.249 60.919 61.300 -0.219 0.000 1.294 21 I CB -0.194 37.608 38.000 -0.330 0.000 1.051 21 I HN 0.116 nan 8.210 nan 0.000 0.435 22 F N -0.464 119.495 119.950 0.016 0.000 2.134 22 F HA -0.202 4.331 4.527 0.009 0.000 0.299 22 F C 2.249 178.040 175.800 -0.014 0.000 1.097 22 F CA 1.765 59.761 58.000 -0.007 0.000 1.264 22 F CB -0.814 38.178 39.000 -0.013 0.000 1.001 22 F HN 0.164 nan 8.300 nan 0.000 0.479 23 F N 1.846 121.833 119.950 0.062 0.000 2.075 23 F HA -0.048 4.484 4.527 0.008 0.000 0.297 23 F C -0.814 174.983 175.800 -0.006 0.000 1.113 23 F CA 0.987 58.965 58.000 -0.037 0.000 1.218 23 F CB -1.935 37.039 39.000 -0.042 0.000 0.984 23 F HN -0.160 nan 8.300 nan 0.000 0.472 24 P HA -0.184 nan 4.420 nan 0.000 0.216 24 P C 1.589 178.762 177.300 -0.211 0.000 1.150 24 P CA 2.495 65.446 63.100 -0.249 0.000 0.837 24 P CB -0.386 31.276 31.700 -0.062 0.000 0.786 25 A N -1.132 121.604 122.820 -0.139 0.000 1.978 25 A HA -0.163 4.163 4.320 0.010 0.000 0.220 25 A C 2.154 179.695 177.584 -0.072 0.000 1.170 25 A CA 1.499 53.482 52.037 -0.089 0.000 0.636 25 A CB -1.490 17.475 19.000 -0.059 0.000 0.810 25 A HN 0.155 nan 8.150 nan 0.000 0.448 26 L N -1.680 119.481 121.223 -0.103 0.000 2.202 26 L HA -0.022 4.324 4.340 0.010 0.000 0.205 26 L C 2.532 179.424 176.870 0.036 0.000 1.083 26 L CA 1.134 55.966 54.840 -0.013 0.000 0.790 26 L CB -0.279 41.765 42.059 -0.025 0.000 0.942 26 L HN 0.446 nan 8.230 nan 0.000 0.452 27 E N 0.971 121.063 120.200 -0.181 0.000 2.085 27 E HA -0.257 4.099 4.350 0.010 0.000 0.194 27 E C 1.733 178.276 176.600 -0.095 0.000 0.994 27 E CA 1.590 57.899 56.400 -0.151 0.000 0.801 27 E CB 0.016 29.345 29.700 -0.619 0.000 0.743 27 E HN 0.447 nan 8.360 nan 0.000 0.453 28 Q N 0.183 119.915 119.800 -0.112 0.000 2.246 28 Q HA 0.134 4.480 4.340 0.010 0.000 0.202 28 Q C -0.094 175.876 176.000 -0.051 0.000 0.883 28 Q CA -0.417 55.344 55.803 -0.069 0.000 0.952 28 Q CB 0.109 28.808 28.738 -0.065 0.000 1.078 28 Q HN 0.182 nan 8.270 nan 0.000 0.493 29 N N 1.502 120.177 118.700 -0.042 0.000 2.479 29 N HA -0.003 4.743 4.740 0.010 0.000 0.257 29 N C 0.967 176.455 175.510 -0.038 0.000 1.232 29 N CA 0.104 53.136 53.050 -0.030 0.000 0.920 29 N CB 0.806 39.287 38.487 -0.009 0.000 1.105 29 N HN 0.235 nan 8.380 nan 0.000 0.444 30 M N 1.249 120.829 119.600 -0.035 0.000 2.394 30 M HA 0.084 4.570 4.480 0.010 0.000 0.264 30 M C 0.388 176.657 176.300 -0.052 0.000 1.073 30 M CA 1.149 56.425 55.300 -0.040 0.000 1.111 30 M CB 0.106 32.686 32.600 -0.033 0.000 1.401 30 M HN 0.265 nan 8.290 nan 0.000 0.448 31 M N 2.046 121.617 119.600 -0.048 0.000 2.249 31 M HA 0.413 4.899 4.480 0.010 0.000 0.351 31 M C 0.511 176.764 176.300 -0.079 0.000 1.180 31 M CA -0.440 54.822 55.300 -0.064 0.000 1.127 31 M CB 1.068 33.641 32.600 -0.045 0.000 1.546 31 M HN 0.297 nan 8.290 nan 0.000 0.461 32 G N 1.699 110.431 108.800 -0.114 0.000 2.441 32 G HA2 0.503 4.469 3.960 0.010 0.000 0.243 32 G HA3 0.503 4.469 3.960 0.010 0.000 0.243 32 G C -0.901 173.945 174.900 -0.089 0.000 1.281 32 G CA -0.468 44.554 45.100 -0.130 0.000 0.854 32 G HN 0.847 nan 8.290 nan 0.000 0.560 33 A N 1.270 124.014 122.820 -0.127 0.000 2.359 33 A HA 0.669 4.995 4.320 0.010 0.000 0.303 33 A C -0.874 176.676 177.584 -0.057 0.000 1.066 33 A CA -0.502 51.537 52.037 0.003 0.000 0.730 33 A CB 1.992 21.104 19.000 0.186 0.000 1.211 33 A HN 1.023 nan 8.150 nan 0.000 0.439 34 V N 3.229 123.211 119.914 0.115 0.000 2.482 34 V HA 0.486 4.612 4.120 0.010 0.000 0.295 34 V C -0.904 175.355 176.094 0.276 0.000 1.026 34 V CA -0.391 62.008 62.300 0.165 0.000 0.856 34 V CB 1.348 33.264 31.823 0.156 0.000 1.001 34 V HN 0.834 nan 8.190 nan 0.000 0.424 35 L N 7.473 128.898 121.223 0.336 0.000 2.305 35 L HA 0.761 5.107 4.340 0.010 0.000 0.284 35 L C -0.420 176.642 176.870 0.321 0.000 1.013 35 L CA -0.074 54.974 54.840 0.347 0.000 0.819 35 L CB 1.332 43.613 42.059 0.369 0.000 1.227 35 L HN 0.706 nan 8.230 nan 0.000 0.417 36 I N 1.776 122.544 120.570 0.331 0.000 2.603 36 I HA 0.666 4.842 4.170 0.010 0.000 0.300 36 I C -0.379 175.909 176.117 0.285 0.000 1.017 36 I CA -0.826 60.636 61.300 0.269 0.000 1.098 36 I CB 1.807 39.938 38.000 0.217 0.000 1.279 36 I HN 0.701 nan 8.210 nan 0.000 0.437 37 N N 3.503 122.277 118.700 0.122 0.000 2.443 37 N HA 0.074 4.820 4.740 0.010 0.000 0.294 37 N C 0.874 176.228 175.510 -0.260 0.000 1.289 37 N CA -0.152 52.754 53.050 -0.240 0.000 0.966 37 N CB 0.010 38.395 38.487 -0.170 0.000 1.122 37 N HN 0.756 nan 8.380 nan 0.000 0.569 38 E N -0.856 119.099 120.200 -0.407 0.000 2.265 38 E HA -0.211 4.145 4.350 0.010 0.000 0.196 38 E C -0.259 176.291 176.600 -0.083 0.000 0.996 38 E CA 1.181 57.448 56.400 -0.222 0.000 0.832 38 E CB -0.547 29.019 29.700 -0.223 0.000 0.756 38 E HN 0.541 nan 8.360 nan 0.000 0.491 39 N N 1.300 119.960 118.700 -0.067 0.000 2.238 39 N HA 0.016 4.762 4.740 0.010 0.000 0.222 39 N C -0.643 174.870 175.510 0.005 0.000 1.133 39 N CA 0.306 53.342 53.050 -0.023 0.000 0.854 39 N CB 0.495 38.966 38.487 -0.026 0.000 1.041 39 N HN 0.044 nan 8.380 nan 0.000 0.510 40 D N 0.570 120.988 120.400 0.029 0.000 3.012 40 D HA -0.164 4.482 4.640 0.010 0.000 0.222 40 D C -0.414 175.910 176.300 0.039 0.000 1.167 40 D CA 1.014 55.050 54.000 0.060 0.000 0.854 40 D CB -1.319 39.514 40.800 0.055 0.000 1.107 40 D HN 0.533 nan 8.370 nan 0.000 0.421 41 E N -0.231 119.986 120.200 0.028 0.000 2.231 41 E HA 0.453 4.809 4.350 0.010 0.000 0.277 41 E C 0.196 176.824 176.600 0.046 0.000 0.999 41 E CA -0.909 55.499 56.400 0.014 0.000 0.827 41 E CB 1.867 31.569 29.700 0.003 0.000 1.101 41 E HN -0.132 nan 8.360 nan 0.000 0.393 42 V N 4.225 124.147 119.914 0.014 0.000 2.439 42 V HA -0.030 4.096 4.120 0.010 0.000 0.271 42 V C 0.819 176.968 176.094 0.092 0.000 1.040 42 V CA 0.302 62.632 62.300 0.049 0.000 1.002 42 V CB 0.588 32.381 31.823 -0.050 0.000 1.000 42 V HN 0.779 nan 8.190 nan 0.000 0.477 43 M N 4.704 124.416 119.600 0.186 0.000 2.414 43 M HA 0.353 4.839 4.480 0.010 0.000 0.251 43 M C -0.072 176.421 176.300 0.321 0.000 1.116 43 M CA 0.753 56.184 55.300 0.217 0.000 1.056 43 M CB 0.156 32.905 32.600 0.248 0.000 1.388 43 M HN 0.578 nan 8.290 nan 0.000 0.487 44 F N 0.276 120.321 119.950 0.157 0.000 2.604 44 F HA 0.490 5.023 4.527 0.011 0.000 0.316 44 F C -2.118 173.833 175.800 0.252 0.000 1.136 44 F CA -1.173 56.941 58.000 0.190 0.000 0.989 44 F CB 1.660 40.765 39.000 0.175 0.000 1.258 44 F HN -0.103 nan 8.300 nan 0.000 0.451 45 F N 8.083 127.652 119.950 -0.635 0.000 3.051 45 F HA 0.302 4.836 4.527 0.011 0.000 0.363 45 F C -0.995 174.428 175.800 -0.628 0.000 1.257 45 F CA -0.702 56.984 58.000 -0.523 0.000 1.126 45 F CB 0.575 39.420 39.000 -0.259 0.000 1.476 45 F HN 0.583 nan 8.300 nan 0.000 0.576 46 N N 5.764 123.913 118.700 -0.918 0.000 2.381 46 N HA 0.365 5.111 4.740 0.010 0.000 0.254 46 N C -2.385 172.927 175.510 -0.329 0.000 1.264 46 N CA -1.925 50.783 53.050 -0.569 0.000 0.942 46 N CB 0.382 38.616 38.487 -0.422 0.000 1.190 46 N HN 0.237 nan 8.380 nan 0.000 0.495 47 P HA -0.113 nan 4.420 nan 0.000 0.216 47 P C 1.040 178.280 177.300 -0.100 0.000 1.150 47 P CA 2.513 65.567 63.100 -0.076 0.000 0.843 47 P CB -0.111 31.569 31.700 -0.034 0.000 0.787 48 A N -0.098 122.643 122.820 -0.131 0.000 1.933 48 A HA -0.137 4.189 4.320 0.010 0.000 0.218 48 A C 2.300 179.798 177.584 -0.142 0.000 1.175 48 A CA 2.086 54.054 52.037 -0.115 0.000 0.628 48 A CB -1.576 17.359 19.000 -0.108 0.000 0.814 48 A HN 0.205 nan 8.150 nan 0.000 0.444 49 A N -0.313 122.335 122.820 -0.287 0.000 1.930 49 A HA -0.133 4.193 4.320 0.010 0.000 0.217 49 A C 1.886 179.378 177.584 -0.153 0.000 1.175 49 A CA 1.506 53.328 52.037 -0.359 0.000 0.627 49 A CB -0.472 17.850 19.000 -1.130 0.000 0.815 49 A HN 0.639 nan 8.150 nan 0.000 0.443 50 E N -0.295 119.836 120.200 -0.116 0.000 2.085 50 E HA -0.232 4.124 4.350 0.010 0.000 0.194 50 E C 2.033 178.749 176.600 0.194 0.000 0.994 50 E CA 1.547 58.107 56.400 0.267 0.000 0.801 50 E CB -0.118 29.703 29.700 0.201 0.000 0.743 50 E HN 0.436 nan 8.360 nan 0.000 0.453 51 K N 0.631 121.074 120.400 0.072 0.000 2.057 51 K HA -0.079 4.247 4.320 0.010 0.000 0.206 51 K C 2.017 178.631 176.600 0.023 0.000 1.050 51 K CA 0.755 57.064 56.287 0.036 0.000 0.935 51 K CB -0.185 32.310 32.500 -0.007 0.000 0.715 51 K HN 0.054 nan 8.250 nan 0.000 0.439 52 L N -1.194 120.034 121.223 0.009 0.000 2.017 52 L HA -0.177 4.169 4.340 0.010 0.000 0.208 52 L C 2.248 179.067 176.870 -0.084 0.000 1.073 52 L CA 1.176 55.956 54.840 -0.101 0.000 0.745 52 L CB -0.316 41.598 42.059 -0.242 0.000 0.894 52 L HN 0.368 nan 8.230 nan 0.000 0.432 53 W N -0.582 120.758 121.300 0.067 0.000 2.576 53 W HA 0.107 4.771 4.660 0.006 0.000 0.275 53 W C 1.541 177.991 176.519 -0.115 0.000 1.241 53 W CA 1.227 58.629 57.345 0.095 0.000 1.328 53 W CB -0.106 29.605 29.460 0.419 0.000 1.092 53 W HN 0.426 nan 8.180 nan 0.000 0.586 54 G N -0.728 108.164 108.800 0.153 0.000 2.141 54 G HA2 -0.290 3.676 3.960 0.010 0.000 0.231 54 G HA3 -0.290 3.676 3.960 0.010 0.000 0.231 54 G C -0.554 174.290 174.900 -0.095 0.000 0.984 54 G CA -0.176 44.901 45.100 -0.039 0.000 0.660 54 G HN 0.173 nan 8.290 nan 0.000 0.525 55 Y N 0.411 120.849 120.300 0.230 0.000 2.420 55 Y HA 0.680 5.235 4.550 0.009 0.000 0.334 55 Y C 0.677 176.657 175.900 0.133 0.000 1.094 55 Y CA -1.200 56.962 58.100 0.105 0.000 1.126 55 Y CB 1.178 39.608 38.460 -0.050 0.000 1.217 55 Y HN -0.145 nan 8.280 nan 0.000 0.462 56 K N 2.667 123.201 120.400 0.222 0.000 2.174 56 K HA 0.190 4.516 4.320 0.010 0.000 0.275 56 K C 1.148 177.796 176.600 0.079 0.000 1.015 56 K CA -0.475 55.905 56.287 0.155 0.000 0.933 56 K CB 1.000 33.556 32.500 0.093 0.000 1.025 56 K HN 0.815 nan 8.250 nan 0.000 0.463 57 R N 2.201 122.785 120.500 0.140 0.000 2.139 57 R HA -0.177 4.169 4.340 0.010 0.000 0.243 57 R C 1.072 177.331 176.300 -0.069 0.000 1.145 57 R CA 1.562 57.698 56.100 0.060 0.000 0.976 57 R CB -0.249 30.168 30.300 0.195 0.000 0.866 57 R HN 0.643 nan 8.270 nan 0.000 0.449 58 E N 1.682 121.871 120.200 -0.017 0.000 2.265 58 E HA -0.193 4.163 4.350 0.010 0.000 0.196 58 E C 1.059 177.609 176.600 -0.083 0.000 0.996 58 E CA 1.259 57.639 56.400 -0.033 0.000 0.832 58 E CB -0.170 29.529 29.700 -0.002 0.000 0.756 58 E HN 0.654 nan 8.360 nan 0.000 0.491 59 E N 0.496 120.627 120.200 -0.116 0.000 2.371 59 E HA 0.003 4.359 4.350 0.010 0.000 0.194 59 E C 1.829 178.240 176.600 -0.315 0.000 1.012 59 E CA 0.534 56.837 56.400 -0.162 0.000 0.860 59 E CB 0.538 30.179 29.700 -0.099 0.000 0.811 59 E HN 0.131 nan 8.360 nan 0.000 0.502 60 V N 0.848 120.512 119.914 -0.417 0.000 2.908 60 V HA -0.003 4.123 4.120 0.010 0.000 0.240 60 V C 0.910 176.796 176.094 -0.346 0.000 1.117 60 V CA -0.023 61.941 62.300 -0.561 0.000 1.133 60 V CB 0.247 31.425 31.823 -1.074 0.000 0.857 60 V HN 0.175 nan 8.190 nan 0.000 0.478 61 I N 2.243 122.675 120.570 -0.231 0.000 2.906 61 I HA 0.134 4.310 4.170 0.010 0.000 0.301 61 I C 1.627 177.694 176.117 -0.084 0.000 1.221 61 I CA 1.846 63.084 61.300 -0.103 0.000 1.435 61 I CB -0.815 37.167 38.000 -0.031 0.000 1.345 61 I HN 0.537 nan 8.210 nan 0.000 0.558 62 G N 5.228 113.998 108.800 -0.050 0.000 2.225 62 G HA2 -0.245 3.721 3.960 0.010 0.000 0.254 62 G HA3 -0.245 3.721 3.960 0.010 0.000 0.254 62 G C 0.486 175.348 174.900 -0.063 0.000 0.988 62 G CA -0.188 44.888 45.100 -0.040 0.000 0.625 62 G HN 0.565 nan 8.290 nan 0.000 0.527 63 N N 0.747 119.383 118.700 -0.107 0.000 2.495 63 N HA 0.274 5.020 4.740 0.010 0.000 0.280 63 N C -0.041 175.406 175.510 -0.105 0.000 1.168 63 N CA -0.576 52.401 53.050 -0.121 0.000 0.978 63 N CB 0.533 38.908 38.487 -0.186 0.000 1.191 63 N HN 0.321 nan 8.380 nan 0.000 0.497 64 N N 0.982 119.630 118.700 -0.087 0.000 2.479 64 N HA -0.052 4.694 4.740 0.010 0.000 0.257 64 N C 1.132 176.590 175.510 -0.088 0.000 1.232 64 N CA -0.254 52.760 53.050 -0.060 0.000 0.920 64 N CB 0.692 39.154 38.487 -0.041 0.000 1.105 64 N HN 0.437 nan 8.380 nan 0.000 0.444 65 I N 2.690 123.229 120.570 -0.052 0.000 2.657 65 I HA -0.234 3.942 4.170 0.010 0.000 0.261 65 I C 1.980 178.040 176.117 -0.096 0.000 1.212 65 I CA 1.170 62.428 61.300 -0.070 0.000 1.453 65 I CB -0.550 37.454 38.000 0.006 0.000 1.092 65 I HN 0.649 nan 8.210 nan 0.000 0.452 66 D N 0.677 121.038 120.400 -0.064 0.000 2.172 66 D HA -0.291 4.355 4.640 0.010 0.000 0.196 66 D C 2.099 178.350 176.300 -0.082 0.000 0.999 66 D CA 2.123 56.089 54.000 -0.058 0.000 0.856 66 D CB -0.132 40.651 40.800 -0.029 0.000 0.934 66 D HN 0.617 nan 8.370 nan 0.000 0.453 67 M N -0.892 118.626 119.600 -0.136 0.000 2.549 67 M HA -0.035 4.451 4.480 0.010 0.000 0.260 67 M C 1.557 177.767 176.300 -0.150 0.000 1.076 67 M CA 1.169 56.365 55.300 -0.172 0.000 1.090 67 M CB -0.132 32.281 32.600 -0.313 0.000 1.418 67 M HN -0.058 nan 8.290 nan 0.000 0.486 68 L N 0.632 121.763 121.223 -0.154 0.000 2.585 68 L HA 0.312 4.658 4.340 0.010 0.000 0.226 68 L C 0.370 177.385 176.870 0.241 0.000 1.113 68 L CA -0.480 54.329 54.840 -0.051 0.000 0.876 68 L CB 0.064 41.887 42.059 -0.393 0.000 1.072 68 L HN 0.264 nan 8.230 nan 0.000 0.468 69 I N 0.879 121.476 120.570 0.045 0.000 2.440 69 I HA 0.290 4.466 4.170 0.010 0.000 0.294 69 I C -2.075 174.063 176.117 0.034 0.000 0.995 69 I CA -2.714 58.568 61.300 -0.030 0.000 1.306 69 I CB 0.532 38.409 38.000 -0.206 0.000 1.407 69 I HN -0.301 nan 8.210 nan 0.000 0.501 70 P HA 0.115 nan 4.420 nan 0.000 0.264 70 P C 0.730 178.034 177.300 0.007 0.000 1.183 70 P CA 0.055 63.164 63.100 0.014 0.000 0.763 70 P CB 0.507 32.187 31.700 -0.033 0.000 0.807 71 R N 2.428 122.938 120.500 0.017 0.000 2.103 71 R HA -0.198 4.148 4.340 0.010 0.000 0.242 71 R C 1.358 177.662 176.300 0.006 0.000 1.142 71 R CA 2.109 58.218 56.100 0.014 0.000 0.960 71 R CB -0.558 29.753 30.300 0.017 0.000 0.858 71 R HN 0.648 nan 8.270 nan 0.000 0.439 72 D N -0.179 120.220 120.400 -0.003 0.000 2.363 72 D HA -0.110 4.536 4.640 0.010 0.000 0.226 72 D C 1.370 177.671 176.300 0.001 0.000 1.020 72 D CA 0.487 54.485 54.000 -0.003 0.000 0.892 72 D CB 0.058 40.852 40.800 -0.011 0.000 0.900 72 D HN 0.183 nan 8.370 nan 0.000 0.531 73 L N -0.596 120.627 121.223 0.000 0.000 2.701 73 L HA 0.336 4.682 4.340 0.010 0.000 0.238 73 L C 1.938 178.835 176.870 0.044 0.000 1.106 73 L CA 0.122 54.970 54.840 0.012 0.000 0.898 73 L CB 0.010 42.062 42.059 -0.012 0.000 1.188 73 L HN -0.245 nan 8.230 nan 0.000 0.508 74 R N 0.436 120.953 120.500 0.028 0.000 2.117 74 R HA -0.151 4.195 4.340 0.010 0.000 0.243 74 R C -0.567 175.772 176.300 0.065 0.000 1.143 74 R CA 1.944 58.069 56.100 0.041 0.000 0.968 74 R CB -1.620 28.692 30.300 0.019 0.000 0.863 74 R HN 0.385 nan 8.270 nan 0.000 0.444 75 P HA -0.077 nan 4.420 nan 0.000 0.218 75 P C 0.626 177.972 177.300 0.077 0.000 1.149 75 P CA 1.492 64.624 63.100 0.053 0.000 0.817 75 P CB 0.157 31.880 31.700 0.037 0.000 0.785 76 A N -2.036 120.847 122.820 0.104 0.000 2.063 76 A HA -0.074 4.252 4.320 0.010 0.000 0.211 76 A C 2.162 179.887 177.584 0.235 0.000 1.177 76 A CA 0.454 52.584 52.037 0.155 0.000 0.759 76 A CB -1.399 17.695 19.000 0.158 0.000 0.857 76 A HN 0.143 nan 8.150 nan 0.000 0.468 77 H N 0.966 120.094 119.070 0.096 0.000 2.352 77 H HA -0.086 4.475 4.556 0.009 0.000 0.299 77 H C -0.759 174.640 175.328 0.118 0.000 1.097 77 H CA 2.291 58.394 56.048 0.090 0.000 1.311 77 H CB -0.738 29.027 29.762 0.006 0.000 1.377 77 H HN 0.275 nan 8.280 nan 0.000 0.504 78 P HA -0.134 nan 4.420 nan 0.000 0.216 78 P C 1.440 178.756 177.300 0.025 0.000 1.150 78 P CA 1.624 64.775 63.100 0.084 0.000 0.843 78 P CB -0.031 31.713 31.700 0.074 0.000 0.787 79 E N -1.542 118.671 120.200 0.022 0.000 2.204 79 E HA -0.166 4.190 4.350 0.010 0.000 0.194 79 E C 1.646 178.169 176.600 -0.128 0.000 0.989 79 E CA 1.280 57.645 56.400 -0.058 0.000 0.824 79 E CB -0.927 28.707 29.700 -0.109 0.000 0.756 79 E HN 0.308 nan 8.360 nan 0.000 0.477 80 Y N -0.209 120.011 120.300 -0.134 0.000 2.263 80 Y HA -0.032 4.523 4.550 0.008 0.000 0.292 80 Y C 2.084 177.896 175.900 -0.148 0.000 1.130 80 Y CA 1.209 59.218 58.100 -0.150 0.000 1.179 80 Y CB -0.044 38.250 38.460 -0.276 0.000 0.998 80 Y HN 0.053 nan 8.280 nan 0.000 0.532 81 I N -0.450 120.063 120.570 -0.096 0.000 2.202 81 I HA -0.295 3.881 4.170 0.010 0.000 0.242 81 I C 2.626 178.724 176.117 -0.031 0.000 1.091 81 I CA 1.311 62.522 61.300 -0.148 0.000 1.368 81 I CB -0.399 37.512 38.000 -0.147 0.000 1.058 81 I HN 0.096 nan 8.210 nan 0.000 0.410 82 R N 0.368 120.868 120.500 0.000 0.000 2.083 82 R HA -0.267 4.079 4.340 0.010 0.000 0.237 82 R C 2.623 178.945 176.300 0.037 0.000 1.137 82 R CA 1.879 57.994 56.100 0.025 0.000 0.951 82 R CB -0.577 29.732 30.300 0.014 0.000 0.851 82 R HN 0.473 nan 8.270 nan 0.000 0.434 83 H N -0.060 118.967 119.070 -0.072 0.000 2.352 83 H HA -0.153 4.409 4.556 0.011 0.000 0.299 83 H C 1.700 177.017 175.328 -0.019 0.000 1.097 83 H CA 2.139 58.142 56.048 -0.075 0.000 1.311 83 H CB -0.058 29.608 29.762 -0.160 0.000 1.377 83 H HN 0.332 nan 8.280 nan 0.000 0.504 84 N N 0.104 118.776 118.700 -0.047 0.000 2.142 84 N HA -0.102 4.644 4.740 0.010 0.000 0.186 84 N C 2.226 177.760 175.510 0.039 0.000 1.023 84 N CA 0.917 53.950 53.050 -0.028 0.000 0.852 84 N CB 0.037 38.574 38.487 0.082 0.000 0.998 84 N HN 0.260 nan 8.380 nan 0.000 0.424 85 R N 0.344 120.908 120.500 0.107 0.000 2.083 85 R HA -0.092 4.254 4.340 0.010 0.000 0.237 85 R C 1.804 178.112 176.300 0.013 0.000 1.137 85 R CA 1.617 57.786 56.100 0.115 0.000 0.951 85 R CB -0.237 30.138 30.300 0.125 0.000 0.851 85 R HN 0.456 nan 8.270 nan 0.000 0.434 86 E N -0.548 119.633 120.200 -0.032 0.000 2.268 86 E HA -0.087 4.269 4.350 0.010 0.000 0.195 86 E C 1.961 178.503 176.600 -0.096 0.000 0.995 86 E CA 0.762 57.129 56.400 -0.056 0.000 0.836 86 E CB -0.025 29.645 29.700 -0.050 0.000 0.763 86 E HN 0.487 nan 8.360 nan 0.000 0.491 87 G N 0.492 109.195 108.800 -0.162 0.000 2.408 87 G HA2 -0.125 3.841 3.960 0.010 0.000 0.217 87 G HA3 -0.125 3.841 3.960 0.010 0.000 0.217 87 G C 1.312 176.166 174.900 -0.077 0.000 1.150 87 G CA 0.669 45.667 45.100 -0.171 0.000 0.776 87 G HN 0.437 nan 8.290 nan 0.000 0.542 88 G N -1.671 107.102 108.800 -0.044 0.000 2.179 88 G HA2 0.095 4.061 3.960 0.010 0.000 0.260 88 G HA3 0.095 4.061 3.960 0.010 0.000 0.260 88 G C 0.578 175.471 174.900 -0.012 0.000 0.977 88 G CA 1.209 46.294 45.100 -0.024 0.000 0.641 88 G HN 1.234 nan 8.290 nan 0.000 0.533 89 K N -0.031 120.365 120.400 -0.007 0.000 2.382 89 K HA 0.848 5.174 4.320 0.010 0.000 0.275 89 K C 1.619 178.232 176.600 0.023 0.000 1.009 89 K CA 0.932 57.225 56.287 0.010 0.000 0.970 89 K CB 0.522 33.033 32.500 0.018 0.000 0.934 89 K HN 1.550 nan 8.250 nan 0.000 0.479 90 A N 2.276 125.108 122.820 0.021 0.000 1.854 90 A HA 0.030 4.356 4.320 0.010 0.000 0.214 90 A C 1.277 178.887 177.584 0.043 0.000 1.192 90 A CA 0.826 52.877 52.037 0.022 0.000 0.611 90 A CB 0.065 19.074 19.000 0.015 0.000 0.832 90 A HN 0.632 nan 8.150 nan 0.000 0.442 91 R N 0.054 120.585 120.500 0.051 0.000 2.349 91 R HA 0.458 4.804 4.340 0.010 0.000 0.299 91 R C -1.122 175.233 176.300 0.092 0.000 1.027 91 R CA -0.348 55.793 56.100 0.069 0.000 0.958 91 R CB 1.187 31.522 30.300 0.057 0.000 1.047 91 R HN 0.125 nan 8.270 nan 0.000 0.468 92 V N 4.347 124.333 119.914 0.119 0.000 2.406 92 V HA 0.106 4.232 4.120 0.010 0.000 0.272 92 V C 1.246 177.406 176.094 0.108 0.000 1.043 92 V CA -0.011 62.371 62.300 0.137 0.000 0.915 92 V CB 1.278 33.212 31.823 0.185 0.000 0.988 92 V HN 0.745 nan 8.190 nan 0.000 0.466 93 E N 3.168 123.426 120.200 0.097 0.000 2.276 93 E HA 0.137 4.493 4.350 0.010 0.000 0.193 93 E C 1.351 177.998 176.600 0.078 0.000 0.983 93 E CA 0.404 56.853 56.400 0.082 0.000 0.861 93 E CB 0.356 30.101 29.700 0.075 0.000 0.817 93 E HN 0.826 nan 8.360 nan 0.000 0.485 94 G N 0.696 109.544 108.800 0.081 0.000 2.653 94 G HA2 0.153 4.119 3.960 0.010 0.000 0.265 94 G HA3 0.153 4.119 3.960 0.010 0.000 0.265 94 G C 0.362 175.288 174.900 0.044 0.000 1.237 94 G CA -0.432 44.701 45.100 0.055 0.000 0.946 94 G HN 0.157 nan 8.290 nan 0.000 0.522 95 M N -0.406 119.196 119.600 0.004 0.000 2.302 95 M HA -0.244 4.242 4.480 0.010 0.000 0.200 95 M C 1.590 177.931 176.300 0.069 0.000 0.366 95 M CA 0.691 55.991 55.300 -0.001 0.000 0.440 95 M CB -1.497 31.088 32.600 -0.024 0.000 1.475 95 M HN 0.648 nan 8.290 nan 0.000 0.905 96 S N -2.028 113.709 115.700 0.063 0.000 2.524 96 S HA 0.282 4.758 4.470 0.010 0.000 0.216 96 S C 0.958 175.605 174.600 0.078 0.000 0.987 96 S CA 0.509 58.755 58.200 0.077 0.000 0.909 96 S CB 0.142 63.380 63.200 0.062 0.000 0.781 96 S HN 0.702 nan 8.310 nan 0.000 0.521 97 R N 1.040 121.584 120.500 0.073 0.000 2.875 97 R HA 0.721 5.067 4.340 0.010 0.000 0.251 97 R C -0.727 175.646 176.300 0.121 0.000 1.123 97 R CA -0.863 55.282 56.100 0.076 0.000 1.064 97 R CB -0.626 29.706 30.300 0.053 0.000 1.205 97 R HN 0.387 nan 8.270 nan 0.000 0.503 98 E N 0.544 120.819 120.200 0.124 0.000 2.465 98 E HA 0.311 4.667 4.350 0.010 0.000 0.260 98 E C -0.585 176.234 176.600 0.364 0.000 0.980 98 E CA 0.548 57.083 56.400 0.224 0.000 0.927 98 E CB 0.176 29.945 29.700 0.115 0.000 0.934 98 E HN 0.436 nan 8.360 nan 0.000 0.459 99 L N 2.109 123.553 121.223 0.370 0.000 2.371 99 L HA 0.359 4.705 4.340 0.010 0.000 0.262 99 L C -0.183 176.704 176.870 0.029 0.000 1.006 99 L CA -1.074 53.887 54.840 0.201 0.000 0.818 99 L CB 2.024 44.096 42.059 0.021 0.000 1.354 99 L HN 0.418 nan 8.230 nan 0.000 0.415 100 Q N 2.437 122.053 119.800 -0.306 0.000 2.294 100 Q HA 0.428 4.774 4.340 0.010 0.000 0.257 100 Q C -1.212 174.619 176.000 -0.280 0.000 0.955 100 Q CA -0.284 55.190 55.803 -0.549 0.000 0.936 100 Q CB 1.291 29.579 28.738 -0.750 0.000 1.188 100 Q HN 0.516 nan 8.270 nan 0.000 0.420 101 L N 3.741 124.817 121.223 -0.245 0.000 2.289 101 L HA 0.441 4.787 4.340 0.010 0.000 0.285 101 L C -0.702 176.043 176.870 -0.208 0.000 1.049 101 L CA -0.389 54.327 54.840 -0.206 0.000 0.804 101 L CB 1.336 43.204 42.059 -0.318 0.000 1.195 101 L HN 0.695 nan 8.230 nan 0.000 0.428 102 E N 5.181 125.317 120.200 -0.106 0.000 2.115 102 E HA 0.228 4.584 4.350 0.010 0.000 0.282 102 E C -0.794 175.812 176.600 0.010 0.000 0.987 102 E CA -0.603 55.766 56.400 -0.052 0.000 0.797 102 E CB 0.929 30.631 29.700 0.003 0.000 1.086 102 E HN 0.560 nan 8.360 nan 0.000 0.397 103 K N 2.809 123.175 120.400 -0.057 0.000 2.120 103 K HA 0.055 4.381 4.320 0.010 0.000 0.245 103 K C 1.121 177.666 176.600 -0.092 0.000 1.024 103 K CA -0.286 55.964 56.287 -0.063 0.000 0.906 103 K CB 0.728 33.164 32.500 -0.106 0.000 1.051 103 K HN 0.380 nan 8.250 nan 0.000 0.491 104 K N 1.290 121.501 120.400 -0.315 0.000 2.103 104 K HA -0.202 4.124 4.320 0.010 0.000 0.207 104 K C 1.051 177.565 176.600 -0.143 0.000 1.048 104 K CA 2.272 58.311 56.287 -0.414 0.000 0.930 104 K CB -0.060 31.981 32.500 -0.765 0.000 0.716 104 K HN 0.658 nan 8.250 nan 0.000 0.444 105 D N -1.397 118.931 120.400 -0.119 0.000 2.363 105 D HA 0.005 4.651 4.640 0.010 0.000 0.226 105 D C 1.096 177.370 176.300 -0.043 0.000 1.020 105 D CA 0.928 54.889 54.000 -0.064 0.000 0.892 105 D CB 0.144 40.908 40.800 -0.059 0.000 0.900 105 D HN 0.461 nan 8.370 nan 0.000 0.531 106 G N -0.023 108.752 108.800 -0.041 0.000 2.195 106 G HA2 -0.294 3.672 3.960 0.010 0.000 0.246 106 G HA3 -0.294 3.672 3.960 0.010 0.000 0.246 106 G C 0.462 175.334 174.900 -0.046 0.000 0.984 106 G CA 0.438 45.520 45.100 -0.029 0.000 0.633 106 G HN 0.842 nan 8.290 nan 0.000 0.525 107 S N 0.248 115.913 115.700 -0.059 0.000 2.614 107 S HA 0.714 5.190 4.470 0.010 0.000 0.265 107 S C 0.022 174.561 174.600 -0.100 0.000 1.303 107 S CA -0.173 57.984 58.200 -0.071 0.000 1.000 107 S CB 1.888 65.049 63.200 -0.064 0.000 0.935 107 S HN 0.365 nan 8.310 nan 0.000 0.551 108 K N 1.048 121.373 120.400 -0.126 0.000 2.259 108 K HA 0.643 4.969 4.320 0.010 0.000 0.249 108 K C -0.396 176.076 176.600 -0.213 0.000 0.942 108 K CA -0.582 55.588 56.287 -0.195 0.000 0.816 108 K CB 1.713 34.063 32.500 -0.250 0.000 1.155 108 K HN 0.885 nan 8.250 nan 0.000 0.428 109 I N -2.500 117.913 120.570 -0.261 0.000 2.722 109 I HA 0.462 4.638 4.170 0.010 0.000 0.295 109 I C -1.249 174.729 176.117 -0.233 0.000 1.161 109 I CA -1.159 60.023 61.300 -0.197 0.000 1.032 109 I CB 1.500 39.424 38.000 -0.127 0.000 1.244 109 I HN 0.438 nan 8.210 nan 0.000 0.421 110 W N 4.151 125.422 121.300 -0.049 0.000 2.238 110 W HA 0.552 5.217 4.660 0.008 0.000 0.321 110 W C 0.520 177.016 176.519 -0.037 0.000 1.293 110 W CA 0.377 57.703 57.345 -0.031 0.000 1.204 110 W CB 1.513 30.959 29.460 -0.022 0.000 1.167 110 W HN 0.715 nan 8.180 nan 0.000 0.553 111 T N 0.534 115.244 114.554 0.260 0.000 2.865 111 T HA 0.745 5.101 4.350 0.010 0.000 0.294 111 T C -1.269 173.568 174.700 0.228 0.000 1.119 111 T CA -1.277 60.913 62.100 0.150 0.000 1.007 111 T CB 2.192 71.090 68.868 0.050 0.000 1.225 111 T HN 0.290 nan 8.240 nan 0.000 0.515 112 R N 0.143 120.724 120.500 0.135 0.000 2.513 112 R HA 0.711 5.057 4.340 0.010 0.000 0.301 112 R C -2.061 174.327 176.300 0.147 0.000 0.968 112 R CA -1.018 55.187 56.100 0.175 0.000 0.872 112 R CB 0.620 30.972 30.300 0.087 0.000 1.177 112 R HN 0.610 nan 8.270 nan 0.000 0.444 113 F N 2.001 121.984 119.950 0.056 0.000 2.458 113 F HA 0.713 5.244 4.527 0.007 0.000 0.330 113 F C 0.158 176.004 175.800 0.077 0.000 1.082 113 F CA -0.714 57.330 58.000 0.074 0.000 0.995 113 F CB 2.479 41.536 39.000 0.094 0.000 1.170 113 F HN 0.659 nan 8.300 nan 0.000 0.478 114 A N 4.950 127.905 122.820 0.224 0.000 2.431 114 A HA 0.562 4.888 4.320 0.010 0.000 0.318 114 A C -1.121 176.591 177.584 0.212 0.000 1.330 114 A CA -0.498 51.642 52.037 0.173 0.000 0.804 114 A CB 0.174 19.235 19.000 0.103 0.000 1.135 114 A HN 0.756 nan 8.150 nan 0.000 0.483 115 L N 2.045 123.408 121.223 0.233 0.000 2.292 115 L HA 0.516 4.862 4.340 0.010 0.000 0.284 115 L C -0.222 176.778 176.870 0.217 0.000 1.065 115 L CA -0.071 54.920 54.840 0.252 0.000 0.806 115 L CB 1.699 43.902 42.059 0.240 0.000 1.175 115 L HN 0.664 nan 8.230 nan 0.000 0.431 116 S N 3.539 119.381 115.700 0.236 0.000 2.538 116 S HA 0.363 4.839 4.470 0.010 0.000 0.288 116 S C -0.735 173.985 174.600 0.201 0.000 1.108 116 S CA -0.730 57.580 58.200 0.184 0.000 0.971 116 S CB 2.175 65.450 63.200 0.125 0.000 1.041 116 S HN 0.467 nan 8.310 nan 0.000 0.483 117 K N 2.484 122.957 120.400 0.121 0.000 2.248 117 K HA 0.520 4.846 4.320 0.010 0.000 0.281 117 K C -1.326 175.232 176.600 -0.069 0.000 1.054 117 K CA -0.389 55.863 56.287 -0.059 0.000 0.903 117 K CB 0.531 33.001 32.500 -0.050 0.000 1.077 117 K HN 0.401 nan 8.250 nan 0.000 0.474 118 V N 3.706 123.559 119.914 -0.102 0.000 2.350 118 V HA 0.191 4.317 4.120 0.010 0.000 0.285 118 V C -0.560 175.527 176.094 -0.011 0.000 1.014 118 V CA -0.798 61.478 62.300 -0.040 0.000 0.831 118 V CB 1.465 33.273 31.823 -0.025 0.000 1.000 118 V HN 0.779 nan 8.190 nan 0.000 0.433 119 S N 4.089 119.775 115.700 -0.022 0.000 2.452 119 S HA 0.821 5.297 4.470 0.010 0.000 0.284 119 S C 0.128 174.736 174.600 0.014 0.000 1.171 119 S CA -0.273 57.929 58.200 0.003 0.000 1.064 119 S CB 1.187 64.375 63.200 -0.020 0.000 0.967 119 S HN 1.111 nan 8.310 nan 0.000 0.484 120 A N 2.925 125.792 122.820 0.078 0.000 2.555 120 A HA 0.682 5.008 4.320 0.010 0.000 0.297 120 A C -0.144 177.510 177.584 0.116 0.000 1.060 120 A CA -0.869 51.194 52.037 0.043 0.000 0.710 120 A CB 0.540 19.502 19.000 -0.064 0.000 1.282 120 A HN 0.761 nan 8.150 nan 0.000 0.399 121 E N 0.703 120.936 120.200 0.055 0.000 2.637 121 E HA -0.221 4.135 4.350 0.010 0.000 0.265 121 E C 0.993 177.623 176.600 0.050 0.000 1.073 121 E CA 1.491 57.927 56.400 0.060 0.000 0.778 121 E CB -1.739 28.024 29.700 0.105 0.000 1.362 121 E HN 2.581 nan 8.360 nan 0.000 0.413 122 G N 0.019 108.839 108.800 0.032 0.000 2.168 122 G HA2 -0.389 3.577 3.960 0.010 0.000 0.257 122 G HA3 -0.389 3.577 3.960 0.010 0.000 0.257 122 G C 0.132 175.035 174.900 0.005 0.000 0.997 122 G CA 1.231 46.338 45.100 0.013 0.000 0.708 122 G HN 0.307 nan 8.290 nan 0.000 0.520 123 K N -1.091 119.326 120.400 0.028 0.000 2.295 123 K HA 0.725 5.051 4.320 0.010 0.000 0.239 123 K C -0.502 176.081 176.600 -0.028 0.000 0.991 123 K CA -1.019 55.246 56.287 -0.036 0.000 0.845 123 K CB 2.762 35.196 32.500 -0.110 0.000 1.197 123 K HN 0.008 nan 8.250 nan 0.000 0.441 124 V N 2.649 122.482 119.914 -0.135 0.000 2.357 124 V HA 0.325 4.451 4.120 0.010 0.000 0.284 124 V C -1.168 174.773 176.094 -0.255 0.000 1.018 124 V CA -0.672 61.532 62.300 -0.160 0.000 0.841 124 V CB 0.131 31.845 31.823 -0.182 0.000 0.991 124 V HN 0.581 nan 8.190 nan 0.000 0.437 125 Y N 3.538 123.698 120.300 -0.233 0.000 2.568 125 Y HA 0.683 5.240 4.550 0.011 0.000 0.327 125 Y C -0.561 175.147 175.900 -0.320 0.000 1.163 125 Y CA -0.726 57.289 58.100 -0.143 0.000 1.219 125 Y CB 1.960 40.395 38.460 -0.042 0.000 1.308 125 Y HN 0.495 nan 8.280 nan 0.000 0.503 126 Y N 1.310 121.766 120.300 0.260 0.000 2.406 126 Y HA 0.497 5.054 4.550 0.011 0.000 0.340 126 Y C -1.208 174.820 175.900 0.212 0.000 0.975 126 Y CA -0.994 57.225 58.100 0.198 0.000 1.056 126 Y CB 1.935 40.497 38.460 0.170 0.000 1.210 126 Y HN 0.350 nan 8.280 nan 0.000 0.448 127 L N 3.381 124.800 121.223 0.327 0.000 2.333 127 L HA 0.931 5.277 4.340 0.010 0.000 0.280 127 L C -0.904 176.134 176.870 0.280 0.000 1.004 127 L CA -0.557 54.446 54.840 0.271 0.000 0.820 127 L CB 1.254 43.425 42.059 0.186 0.000 1.247 127 L HN 0.661 nan 8.230 nan 0.000 0.416 128 A N 6.382 129.376 122.820 0.291 0.000 2.303 128 A HA 0.724 5.050 4.320 0.010 0.000 0.320 128 A C -1.090 176.601 177.584 0.179 0.000 1.192 128 A CA -0.509 51.715 52.037 0.311 0.000 0.821 128 A CB 0.484 19.773 19.000 0.482 0.000 1.188 128 A HN 0.734 nan 8.150 nan 0.000 0.492 129 L N 3.264 124.551 121.223 0.106 0.000 2.307 129 L HA 0.638 4.984 4.340 0.010 0.000 0.284 129 L C -0.750 176.029 176.870 -0.151 0.000 1.023 129 L CA -0.734 54.111 54.840 0.007 0.000 0.810 129 L CB 1.724 43.805 42.059 0.037 0.000 1.231 129 L HN 0.463 nan 8.230 nan 0.000 0.423 130 V N 3.113 122.874 119.914 -0.255 0.000 2.876 130 V HA 0.677 4.803 4.120 0.010 0.000 0.312 130 V C -0.518 175.406 176.094 -0.283 0.000 1.085 130 V CA -0.821 61.192 62.300 -0.479 0.000 0.945 130 V CB 2.226 33.575 31.823 -0.790 0.000 1.017 130 V HN 0.898 nan 8.190 nan 0.000 0.428 131 R N 0.559 120.911 120.500 -0.246 0.000 2.740 131 R HA 0.573 4.919 4.340 0.010 0.000 0.273 131 R C -1.405 174.824 176.300 -0.117 0.000 0.998 131 R CA -0.784 55.229 56.100 -0.145 0.000 0.900 131 R CB 1.984 32.235 30.300 -0.082 0.000 1.223 131 R HN 0.594 nan 8.270 nan 0.000 0.466 132 D N 1.281 121.629 120.400 -0.088 0.000 2.390 132 D HA 0.358 5.004 4.640 0.010 0.000 0.249 132 D C -0.762 175.538 176.300 -0.000 0.000 1.144 132 D CA 0.396 54.368 54.000 -0.047 0.000 0.880 132 D CB 1.616 42.388 40.800 -0.046 0.000 1.182 132 D HN 0.638 nan 8.370 nan 0.000 0.451 133 A N 0.000 122.853 122.820 0.055 0.000 2.254 133 A HA 0.000 4.326 4.320 0.010 0.000 0.244 133 A CA 0.000 52.073 52.037 0.060 0.000 0.836 133 A CB 0.000 19.049 19.000 0.082 0.000 0.831 133 A HN 0.000 nan 8.150 nan 0.000 0.486