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 1swb_1_D DATA FIRST_RESID 16 DATA SEQUENCE GITGTWYNQL GSTFIVTAGA DGALTGTYES XXXNAESRYV LTGRYDSAPA DATA SEQUENCE TDGSGTALGW TVAWKNNYRN AHSATTWSGQ YVGGAEARIN TQWLLTSGTT DATA SEQUENCE EANAWKSTLV GHDTFTKV 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 16 G HA2 0.000 nan 3.960 nan 0.000 0.244 16 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 16 G C 0.000 174.793 174.900 -0.179 0.000 0.946 16 G CA 0.000 45.050 45.100 -0.083 0.000 0.502 17 I N 2.349 122.672 120.570 -0.412 0.000 2.439 17 I HA 0.040 4.212 4.170 0.004 0.000 0.251 17 I C 1.072 177.138 176.117 -0.084 0.000 1.139 17 I CA 0.915 62.012 61.300 -0.338 0.000 1.438 17 I CB -0.175 37.464 38.000 -0.602 0.000 1.085 17 I HN -0.004 nan 8.210 nan 0.000 0.427 18 T N 1.811 116.262 114.554 -0.171 0.000 2.902 18 T HA 0.429 4.782 4.350 0.004 0.000 0.301 18 T C 0.337 174.941 174.700 -0.159 0.000 1.012 18 T CA 0.641 62.648 62.100 -0.155 0.000 1.151 18 T CB 0.719 69.498 68.868 -0.148 0.000 0.946 18 T HN 0.646 nan 8.240 nan 0.000 0.542 19 G N 2.274 110.947 108.800 -0.212 0.000 2.339 19 G HA2 0.285 4.247 3.960 0.004 0.000 0.275 19 G HA3 0.285 4.247 3.960 0.004 0.000 0.275 19 G C -1.026 173.594 174.900 -0.467 0.000 1.323 19 G CA -0.931 43.965 45.100 -0.341 0.000 0.927 19 G HN 0.673 nan 8.290 nan 0.000 0.486 20 T N 0.764 114.952 114.554 -0.610 0.000 2.779 20 T HA 0.614 4.966 4.350 0.004 0.000 0.280 20 T C -1.165 172.976 174.700 -0.931 0.000 0.987 20 T CA 0.133 61.847 62.100 -0.644 0.000 0.966 20 T CB 0.856 69.450 68.868 -0.456 0.000 0.933 20 T HN 0.449 nan 8.240 nan 0.000 0.442 21 W N 2.109 122.917 121.300 -0.820 0.000 2.781 21 W HA 0.668 5.334 4.660 0.010 0.000 0.345 21 W C -1.132 175.027 176.519 -0.600 0.000 1.085 21 W CA -0.871 56.138 57.345 -0.560 0.000 1.198 21 W CB 1.268 30.481 29.460 -0.413 0.000 1.423 21 W HN 0.555 nan 8.180 nan 0.000 0.532 22 Y N 2.032 122.619 120.300 0.477 0.000 2.477 22 Y HA 0.322 4.875 4.550 0.005 0.000 0.347 22 Y C 0.351 176.479 175.900 0.381 0.000 0.981 22 Y CA -1.407 56.908 58.100 0.359 0.000 1.033 22 Y CB 1.297 39.856 38.460 0.166 0.000 1.245 22 Y HN 0.397 nan 8.280 nan 0.000 0.455 23 N N 1.196 120.102 118.700 0.344 0.000 2.502 23 N HA 0.092 4.834 4.740 0.004 0.000 0.280 23 N C 0.642 176.190 175.510 0.064 0.000 1.223 23 N CA -0.758 52.273 53.050 -0.032 0.000 0.966 23 N CB 0.759 39.057 38.487 -0.314 0.000 1.203 23 N HN 0.759 nan 8.380 nan 0.000 0.565 24 Q N -0.209 119.591 119.800 -0.001 0.000 2.368 24 Q HA -0.066 4.277 4.340 0.004 0.000 0.210 24 Q C 0.875 176.900 176.000 0.042 0.000 0.982 24 Q CA 1.346 57.167 55.803 0.031 0.000 0.884 24 Q CB -0.390 28.361 28.738 0.021 0.000 0.933 24 Q HN 0.673 nan 8.270 nan 0.000 0.460 25 L N -0.688 120.567 121.223 0.053 0.000 2.693 25 L HA 0.359 4.701 4.340 0.004 0.000 0.235 25 L C 1.026 177.940 176.870 0.074 0.000 1.127 25 L CA 0.309 55.184 54.840 0.059 0.000 0.914 25 L CB 0.529 42.625 42.059 0.060 0.000 1.193 25 L HN 0.393 nan 8.230 nan 0.000 0.502 26 G N -0.483 108.375 108.800 0.096 0.000 2.176 26 G HA2 -0.243 3.720 3.960 0.004 0.000 0.232 26 G HA3 -0.243 3.720 3.960 0.004 0.000 0.232 26 G C 0.218 175.204 174.900 0.144 0.000 0.986 26 G CA 0.136 45.299 45.100 0.105 0.000 0.643 26 G HN 0.289 nan 8.290 nan 0.000 0.522 27 S N 0.154 115.951 115.700 0.161 0.000 2.601 27 S HA 0.702 5.174 4.470 0.004 0.000 0.271 27 S C 0.091 174.762 174.600 0.119 0.000 1.305 27 S CA 0.107 58.383 58.200 0.127 0.000 1.022 27 S CB 1.912 65.213 63.200 0.168 0.000 0.940 27 S HN 0.404 nan 8.310 nan 0.000 0.525 28 T N 2.671 117.194 114.554 -0.051 0.000 2.848 28 T HA 0.576 4.928 4.350 0.004 0.000 0.285 28 T C -1.133 173.422 174.700 -0.243 0.000 0.995 28 T CA -0.476 61.572 62.100 -0.087 0.000 0.970 28 T CB 0.436 69.308 68.868 0.006 0.000 0.976 28 T HN 0.535 nan 8.240 nan 0.000 0.441 29 F N 3.690 123.408 119.950 -0.387 0.000 2.562 29 F HA 0.750 5.279 4.527 0.004 0.000 0.319 29 F C -1.691 173.954 175.800 -0.258 0.000 1.154 29 F CA -1.306 56.467 58.000 -0.379 0.000 0.931 29 F CB 0.725 39.447 39.000 -0.463 0.000 1.198 29 F HN 0.400 nan 8.300 nan 0.000 0.444 30 I N 6.895 127.263 120.570 -0.337 0.000 2.304 30 I HA 0.556 4.728 4.170 0.004 0.000 0.291 30 I C -0.506 175.410 176.117 -0.335 0.000 1.018 30 I CA -1.009 60.073 61.300 -0.363 0.000 1.260 30 I CB 1.345 39.224 38.000 -0.202 0.000 1.390 30 I HN 0.627 nan 8.210 nan 0.000 0.475 31 V N 1.867 121.535 119.914 -0.409 0.000 3.102 31 V HA 0.706 4.828 4.120 0.004 0.000 0.312 31 V C -0.268 175.699 176.094 -0.213 0.000 1.135 31 V CA -0.588 61.535 62.300 -0.295 0.000 1.022 31 V CB 1.914 33.527 31.823 -0.351 0.000 1.056 31 V HN 0.630 nan 8.190 nan 0.000 0.436 32 T N 1.767 116.225 114.554 -0.160 0.000 2.841 32 T HA 0.769 5.121 4.350 0.004 0.000 0.285 32 T C -0.161 174.463 174.700 -0.126 0.000 0.991 32 T CA -0.073 61.949 62.100 -0.130 0.000 0.966 32 T CB 1.527 70.344 68.868 -0.085 0.000 0.962 32 T HN 1.285 nan 8.240 nan 0.000 0.438 33 A N 2.558 125.275 122.820 -0.171 0.000 2.260 33 A HA 0.769 5.092 4.320 0.004 0.000 0.308 33 A C 0.688 178.270 177.584 -0.004 0.000 1.254 33 A CA -0.577 51.337 52.037 -0.205 0.000 0.874 33 A CB 0.263 18.911 19.000 -0.588 0.000 1.153 33 A HN 0.959 nan 8.150 nan 0.000 0.527 34 G N 0.200 109.099 108.800 0.165 0.000 2.462 34 G HA2 0.512 4.474 3.960 0.004 0.000 0.319 34 G HA3 0.512 4.474 3.960 0.004 0.000 0.319 34 G C 1.037 176.050 174.900 0.188 0.000 1.171 34 G CA 0.071 45.254 45.100 0.139 0.000 0.920 34 G HN 1.225 nan 8.290 nan 0.000 0.499 35 A N 0.073 122.949 122.820 0.093 0.000 1.892 35 A HA -0.070 4.252 4.320 0.004 0.000 0.218 35 A C 1.417 179.011 177.584 0.016 0.000 1.188 35 A CA 1.957 54.032 52.037 0.062 0.000 0.631 35 A CB -0.187 18.831 19.000 0.030 0.000 0.822 35 A HN 0.456 nan 8.150 nan 0.000 0.447 36 D N -1.666 118.728 120.400 -0.011 0.000 3.088 36 D HA 0.422 5.064 4.640 0.004 0.000 0.310 36 D C 0.779 176.988 176.300 -0.151 0.000 1.351 36 D CA 0.723 54.677 54.000 -0.076 0.000 0.921 36 D CB -0.340 40.430 40.800 -0.050 0.000 1.045 36 D HN 0.563 nan 8.370 nan 0.000 0.504 37 G N 0.501 109.118 108.800 -0.304 0.000 2.136 37 G HA2 -0.162 3.800 3.960 0.004 0.000 0.242 37 G HA3 -0.162 3.800 3.960 0.004 0.000 0.242 37 G C 0.501 175.327 174.900 -0.123 0.000 0.989 37 G CA 0.068 44.787 45.100 -0.634 0.000 0.682 37 G HN 0.669 nan 8.290 nan 0.000 0.522 38 A N -0.357 122.524 122.820 0.103 0.000 2.310 38 A HA 0.815 5.137 4.320 0.004 0.000 0.299 38 A C -0.271 177.448 177.584 0.225 0.000 1.147 38 A CA -0.307 51.813 52.037 0.139 0.000 0.818 38 A CB 1.079 20.124 19.000 0.074 0.000 1.096 38 A HN 0.844 nan 8.150 nan 0.000 0.495 39 L N 2.185 123.502 121.223 0.156 0.000 2.333 39 L HA 0.689 5.031 4.340 0.004 0.000 0.280 39 L C 0.456 177.341 176.870 0.025 0.000 1.004 39 L CA 0.341 55.227 54.840 0.076 0.000 0.820 39 L CB 1.658 43.771 42.059 0.090 0.000 1.247 39 L HN 0.940 nan 8.230 nan 0.000 0.416 40 T N 0.179 114.722 114.554 -0.020 0.000 2.903 40 T HA 0.993 5.346 4.350 0.004 0.000 0.299 40 T C -0.235 174.434 174.700 -0.052 0.000 1.093 40 T CA -0.193 61.893 62.100 -0.023 0.000 1.002 40 T CB 2.296 71.157 68.868 -0.010 0.000 1.127 40 T HN 0.979 nan 8.240 nan 0.000 0.488 41 G N 0.654 109.434 108.800 -0.032 0.000 2.367 41 G HA2 0.528 4.491 3.960 0.004 0.000 0.272 41 G HA3 0.528 4.491 3.960 0.004 0.000 0.272 41 G C -0.788 174.121 174.900 0.014 0.000 1.271 41 G CA -0.037 45.044 45.100 -0.032 0.000 0.893 41 G HN 1.687 nan 8.290 nan 0.000 0.485 42 T N -2.502 112.075 114.554 0.039 0.000 2.900 42 T HA 0.695 5.047 4.350 0.004 0.000 0.295 42 T C -1.565 173.248 174.700 0.189 0.000 1.044 42 T CA -0.580 61.582 62.100 0.103 0.000 0.995 42 T CB 2.267 71.178 68.868 0.071 0.000 1.072 42 T HN 1.026 nan 8.240 nan 0.000 0.473 43 Y N 1.201 121.576 120.300 0.124 0.000 2.409 43 Y HA 0.614 5.167 4.550 0.005 0.000 0.339 43 Y C 0.141 176.211 175.900 0.283 0.000 1.033 43 Y CA -0.455 57.760 58.100 0.192 0.000 1.094 43 Y CB 1.494 40.050 38.460 0.160 0.000 1.210 43 Y HN 0.920 nan 8.280 nan 0.000 0.456 44 E N 1.640 121.905 120.200 0.108 0.000 2.459 44 E HA 0.737 5.089 4.350 0.004 0.000 0.275 44 E C -1.335 175.367 176.600 0.169 0.000 0.987 44 E CA -1.243 55.288 56.400 0.217 0.000 0.828 44 E CB 2.097 31.874 29.700 0.128 0.000 1.428 44 E HN 0.445 nan 8.360 nan 0.000 0.457 50 A N 1.876 124.686 122.820 -0.017 0.000 1.948 50 A HA -0.249 4.073 4.320 0.004 0.000 0.220 50 A C 1.861 179.446 177.584 0.002 0.000 1.177 50 A CA 1.827 53.865 52.037 0.001 0.000 0.636 50 A CB -0.690 18.315 19.000 0.008 0.000 0.815 50 A HN 0.861 nan 8.150 nan 0.000 0.449 51 E N 0.890 121.062 120.200 -0.047 0.000 2.284 51 E HA -0.192 4.160 4.350 0.004 0.000 0.200 51 E C 1.532 178.137 176.600 0.007 0.000 1.008 51 E CA 1.504 57.890 56.400 -0.024 0.000 0.829 51 E CB -0.780 28.867 29.700 -0.088 0.000 0.744 51 E HN 0.752 nan 8.360 nan 0.000 0.491 52 S N -0.196 115.528 115.700 0.040 0.000 2.574 52 S HA 0.309 4.781 4.470 0.004 0.000 0.242 52 S C 0.408 175.125 174.600 0.194 0.000 0.982 52 S CA -0.727 57.573 58.200 0.167 0.000 0.977 52 S CB 0.128 63.455 63.200 0.212 0.000 0.814 52 S HN -0.057 nan 8.310 nan 0.000 0.464 53 R N 1.010 121.486 120.500 -0.039 0.000 2.294 53 R HA 0.631 4.973 4.340 0.004 0.000 0.319 53 R C -1.706 174.487 176.300 -0.178 0.000 0.984 53 R CA -0.283 55.827 56.100 0.018 0.000 0.861 53 R CB 0.563 30.873 30.300 0.017 0.000 1.104 53 R HN 0.406 nan 8.270 nan 0.000 0.451 54 Y N 1.303 121.712 120.300 0.181 0.000 2.524 54 Y HA 0.352 4.905 4.550 0.004 0.000 0.347 54 Y C -0.392 175.544 175.900 0.060 0.000 1.005 54 Y CA -1.055 57.112 58.100 0.112 0.000 1.025 54 Y CB 1.672 40.182 38.460 0.084 0.000 1.275 54 Y HN 0.139 nan 8.280 nan 0.000 0.460 55 V N 4.320 124.331 119.914 0.162 0.000 2.583 55 V HA 0.350 4.472 4.120 0.004 0.000 0.287 55 V C -0.278 175.845 176.094 0.049 0.000 1.051 55 V CA -0.390 61.959 62.300 0.081 0.000 1.010 55 V CB 0.771 32.622 31.823 0.046 0.000 0.988 55 V HN 0.584 nan 8.190 nan 0.000 0.478 56 L N 3.094 124.342 121.223 0.042 0.000 2.354 56 L HA 1.010 5.352 4.340 0.004 0.000 0.269 56 L C -0.450 176.438 176.870 0.030 0.000 1.005 56 L CA -0.059 54.800 54.840 0.032 0.000 0.819 56 L CB 2.435 44.490 42.059 -0.007 0.000 1.311 56 L HN 0.530 nan 8.230 nan 0.000 0.423 57 T N 0.978 115.576 114.554 0.073 0.000 2.923 57 T HA 0.895 5.247 4.350 0.004 0.000 0.311 57 T C -0.504 174.281 174.700 0.141 0.000 1.183 57 T CA 0.119 62.265 62.100 0.076 0.000 1.020 57 T CB 1.510 70.408 68.868 0.050 0.000 1.165 57 T HN 1.348 nan 8.240 nan 0.000 0.482 58 G N 2.617 111.499 108.800 0.136 0.000 2.427 58 G HA2 0.648 4.610 3.960 0.004 0.000 0.306 58 G HA3 0.648 4.610 3.960 0.004 0.000 0.306 58 G C -2.089 172.904 174.900 0.155 0.000 1.280 58 G CA -0.748 44.459 45.100 0.178 0.000 0.837 58 G HN 0.705 nan 8.290 nan 0.000 0.482 59 R N -1.198 119.410 120.500 0.180 0.000 2.774 59 R HA 0.656 4.998 4.340 0.004 0.000 0.272 59 R C -1.596 174.851 176.300 0.245 0.000 1.000 59 R CA -0.690 55.506 56.100 0.161 0.000 0.906 59 R CB 1.668 32.011 30.300 0.072 0.000 1.227 59 R HN 0.962 nan 8.270 nan 0.000 0.468 60 Y N -2.260 118.067 120.300 0.046 0.000 2.597 60 Y HA 0.421 4.975 4.550 0.006 0.000 0.340 60 Y C -0.913 175.007 175.900 0.034 0.000 1.097 60 Y CA -1.508 56.619 58.100 0.045 0.000 1.037 60 Y CB 1.148 39.623 38.460 0.025 0.000 1.305 60 Y HN 0.436 nan 8.280 nan 0.000 0.463 61 D N 1.552 121.982 120.400 0.051 0.000 2.344 61 D HA 0.126 4.768 4.640 0.004 0.000 0.253 61 D C 0.699 176.963 176.300 -0.059 0.000 1.255 61 D CA 0.520 54.498 54.000 -0.037 0.000 0.894 61 D CB 0.901 41.738 40.800 0.063 0.000 1.067 61 D HN 0.681 nan 8.370 nan 0.000 0.492 62 S N 2.345 117.861 115.700 -0.306 0.000 2.607 62 S HA 0.180 4.652 4.470 0.004 0.000 0.224 62 S C 0.875 175.469 174.600 -0.009 0.000 0.969 62 S CA -0.047 58.032 58.200 -0.202 0.000 0.927 62 S CB 0.293 63.303 63.200 -0.317 0.000 0.772 62 S HN 0.474 nan 8.310 nan 0.000 0.533 63 A N 2.336 125.158 122.820 0.002 0.000 3.370 63 A HA 0.573 4.895 4.320 0.004 0.000 0.295 63 A C -2.629 174.982 177.584 0.045 0.000 1.030 63 A CA -1.238 50.816 52.037 0.029 0.000 0.883 63 A CB 0.399 19.404 19.000 0.008 0.000 1.191 63 A HN 0.336 nan 8.150 nan 0.000 0.507 64 P HA 0.436 nan 4.420 nan 0.000 0.273 64 P C 0.458 177.796 177.300 0.063 0.000 1.250 64 P CA -0.034 63.114 63.100 0.080 0.000 0.793 64 P CB 0.721 32.492 31.700 0.118 0.000 1.011 65 A N 0.659 123.514 122.820 0.058 0.000 2.448 65 A HA 0.304 4.626 4.320 0.004 0.000 0.239 65 A C 1.127 178.742 177.584 0.051 0.000 1.080 65 A CA 0.457 52.523 52.037 0.048 0.000 0.779 65 A CB -0.674 18.352 19.000 0.043 0.000 1.026 65 A HN 0.644 nan 8.150 nan 0.000 0.499 66 T N -2.033 112.546 114.554 0.042 0.000 3.176 66 T HA 0.191 4.543 4.350 0.004 0.000 0.263 66 T C 0.038 174.760 174.700 0.036 0.000 1.021 66 T CA 0.455 62.580 62.100 0.041 0.000 0.905 66 T CB -0.244 68.646 68.868 0.036 0.000 1.057 66 T HN 0.684 nan 8.240 nan 0.000 0.558 67 D N 0.556 120.977 120.400 0.035 0.000 2.340 67 D HA 0.301 4.944 4.640 0.004 0.000 0.217 67 D C 1.615 177.933 176.300 0.029 0.000 1.081 67 D CA 0.253 54.271 54.000 0.029 0.000 0.842 67 D CB -0.409 40.407 40.800 0.026 0.000 0.934 67 D HN 0.489 nan 8.370 nan 0.000 0.511 68 G N -0.623 108.198 108.800 0.034 0.000 2.179 68 G HA2 -0.235 3.727 3.960 0.004 0.000 0.220 68 G HA3 -0.235 3.727 3.960 0.004 0.000 0.220 68 G C 0.352 175.272 174.900 0.034 0.000 0.990 68 G CA 0.040 45.159 45.100 0.032 0.000 0.646 68 G HN 0.368 nan 8.290 nan 0.000 0.517 69 S N 0.327 116.052 115.700 0.041 0.000 2.593 69 S HA 0.590 5.062 4.470 0.004 0.000 0.269 69 S C 1.146 175.781 174.600 0.059 0.000 1.334 69 S CA 0.219 58.446 58.200 0.046 0.000 1.015 69 S CB 1.264 64.493 63.200 0.048 0.000 0.912 69 S HN 1.195 nan 8.310 nan 0.000 0.541 70 G N 0.463 109.300 108.800 0.062 0.000 2.588 70 G HA2 0.446 4.409 3.960 0.004 0.000 0.281 70 G HA3 0.446 4.409 3.960 0.004 0.000 0.281 70 G C -0.760 174.220 174.900 0.133 0.000 1.236 70 G CA -0.488 44.662 45.100 0.083 0.000 0.969 70 G HN 0.574 nan 8.290 nan 0.000 0.504 71 T N 0.737 115.414 114.554 0.205 0.000 2.743 71 T HA 0.561 4.913 4.350 0.004 0.000 0.292 71 T C 0.528 175.354 174.700 0.211 0.000 0.972 71 T CA -0.032 62.206 62.100 0.230 0.000 0.967 71 T CB 1.131 70.185 68.868 0.310 0.000 0.926 71 T HN 0.796 nan 8.240 nan 0.000 0.459 72 A N 3.962 126.881 122.820 0.166 0.000 2.407 72 A HA 0.716 5.038 4.320 0.004 0.000 0.248 72 A C -0.389 177.305 177.584 0.183 0.000 1.082 72 A CA -0.327 51.800 52.037 0.149 0.000 0.785 72 A CB -0.212 18.851 19.000 0.105 0.000 1.020 72 A HN 0.744 nan 8.150 nan 0.000 0.489 73 L N -0.861 120.471 121.223 0.183 0.000 2.765 73 L HA 0.997 5.339 4.340 0.004 0.000 0.263 73 L C -0.079 176.907 176.870 0.193 0.000 1.068 73 L CA -0.201 54.772 54.840 0.220 0.000 0.903 73 L CB 0.864 43.086 42.059 0.272 0.000 1.512 73 L HN 1.142 nan 8.230 nan 0.000 0.404 74 G N -1.539 107.401 108.800 0.234 0.000 2.698 74 G HA2 0.696 4.658 3.960 0.004 0.000 0.293 74 G HA3 0.696 4.658 3.960 0.004 0.000 0.293 74 G C -2.454 172.651 174.900 0.340 0.000 1.437 74 G CA -0.209 45.002 45.100 0.185 0.000 0.852 74 G HN 1.349 nan 8.290 nan 0.000 0.499 75 W N -0.319 121.021 121.300 0.068 0.000 3.074 75 W HA 0.806 5.468 4.660 0.003 0.000 0.332 75 W C -1.160 175.437 176.519 0.129 0.000 1.253 75 W CA -1.248 56.119 57.345 0.038 0.000 1.180 75 W CB 1.122 30.527 29.460 -0.090 0.000 1.445 75 W HN 0.608 nan 8.180 nan 0.000 0.573 76 T N 1.852 116.580 114.554 0.289 0.000 2.893 76 T HA 0.640 4.992 4.350 0.004 0.000 0.293 76 T C -1.502 173.265 174.700 0.113 0.000 1.027 76 T CA -0.645 61.531 62.100 0.127 0.000 0.988 76 T CB 1.845 70.732 68.868 0.032 0.000 1.043 76 T HN 0.461 nan 8.240 nan 0.000 0.461 77 V N 1.941 121.816 119.914 -0.065 0.000 2.577 77 V HA 0.766 4.888 4.120 0.004 0.000 0.303 77 V C -0.163 175.567 176.094 -0.607 0.000 1.042 77 V CA -1.005 61.079 62.300 -0.360 0.000 0.872 77 V CB 1.761 33.198 31.823 -0.644 0.000 0.998 77 V HN 1.121 nan 8.190 nan 0.000 0.423 78 A N 3.725 126.288 122.820 -0.428 0.000 2.301 78 A HA 0.602 4.925 4.320 0.004 0.000 0.298 78 A C -0.669 176.671 177.584 -0.408 0.000 1.185 78 A CA -0.413 51.409 52.037 -0.358 0.000 0.830 78 A CB 0.265 19.197 19.000 -0.114 0.000 1.112 78 A HN 0.925 nan 8.150 nan 0.000 0.508 79 W N 2.553 123.790 121.300 -0.105 0.000 1.496 79 W HA 0.377 5.039 4.660 0.004 0.000 0.422 79 W C 0.705 177.277 176.519 0.088 0.000 0.638 79 W CA -0.026 57.182 57.345 -0.228 0.000 2.105 79 W CB 0.118 29.376 29.460 -0.336 0.000 1.639 79 W HN 0.633 nan 8.180 nan 0.000 0.304 80 K N 2.778 123.400 120.400 0.370 0.000 2.443 80 K HA 0.292 4.614 4.320 0.004 0.000 0.252 80 K C -0.350 176.425 176.600 0.292 0.000 0.933 80 K CA -0.545 55.929 56.287 0.312 0.000 0.792 80 K CB 0.976 33.563 32.500 0.145 0.000 1.185 80 K HN 0.181 nan 8.250 nan 0.000 0.425 81 N N 1.719 120.506 118.700 0.145 0.000 3.379 81 N HA 0.232 4.974 4.740 0.004 0.000 0.350 81 N C -0.071 175.357 175.510 -0.136 0.000 1.553 81 N CA -0.679 52.335 53.050 -0.061 0.000 0.712 81 N CB -0.018 38.294 38.487 -0.293 0.000 1.880 81 N HN 0.430 nan 8.380 nan 0.000 0.648 82 N N -1.248 117.270 118.700 -0.304 0.000 2.512 82 N HA -0.002 4.740 4.740 0.004 0.000 0.183 82 N C 0.139 175.190 175.510 -0.765 0.000 1.073 82 N CA 0.873 53.592 53.050 -0.551 0.000 0.911 82 N CB -0.169 37.858 38.487 -0.768 0.000 0.964 82 N HN 0.473 nan 8.380 nan 0.000 0.447 83 Y N -0.495 119.790 120.300 -0.025 0.000 2.498 83 Y HA 0.358 4.910 4.550 0.004 0.000 0.259 83 Y C 0.606 176.513 175.900 0.012 0.000 1.086 83 Y CA -0.145 57.949 58.100 -0.010 0.000 1.287 83 Y CB 0.679 39.125 38.460 -0.023 0.000 1.146 83 Y HN -0.208 nan 8.280 nan 0.000 0.523 84 R N 0.291 120.867 120.500 0.126 0.000 2.643 84 R HA 0.437 4.780 4.340 0.004 0.000 0.269 84 R C -1.975 174.406 176.300 0.136 0.000 1.037 84 R CA -0.765 55.418 56.100 0.138 0.000 0.894 84 R CB 1.107 31.531 30.300 0.206 0.000 1.238 84 R HN -0.103 nan 8.270 nan 0.000 0.459 85 N N 0.961 119.685 118.700 0.039 0.000 2.571 85 N HA 0.377 5.119 4.740 0.004 0.000 0.286 85 N C -0.929 174.431 175.510 -0.249 0.000 1.138 85 N CA -0.169 52.841 53.050 -0.067 0.000 0.859 85 N CB 1.978 40.366 38.487 -0.165 0.000 1.414 85 N HN 0.619 nan 8.380 nan 0.000 0.529 86 A N 2.008 124.778 122.820 -0.084 0.000 2.275 86 A HA 0.151 4.473 4.320 0.004 0.000 0.212 86 A C 0.002 177.581 177.584 -0.010 0.000 1.201 86 A CA 0.238 52.227 52.037 -0.081 0.000 0.843 86 A CB -0.481 18.505 19.000 -0.023 0.000 0.873 86 A HN 0.785 nan 8.150 nan 0.000 0.492 87 H N 0.184 119.308 119.070 0.091 0.000 2.756 87 H HA -0.141 4.417 4.556 0.003 0.000 0.315 87 H C 0.200 175.565 175.328 0.061 0.000 1.210 87 H CA 0.759 56.844 56.048 0.061 0.000 1.150 87 H CB -2.134 27.649 29.762 0.034 0.000 1.463 87 H HN 0.879 nan 8.280 nan 0.000 0.427 88 S N -1.725 114.093 115.700 0.197 0.000 2.615 88 S HA 0.931 5.404 4.470 0.004 0.000 0.269 88 S C -0.822 173.904 174.600 0.210 0.000 1.161 88 S CA -0.380 57.926 58.200 0.177 0.000 0.817 88 S CB 3.125 66.413 63.200 0.147 0.000 1.131 88 S HN 1.027 nan 8.310 nan 0.000 0.467 89 A N 0.573 123.475 122.820 0.138 0.000 2.549 89 A HA 0.829 5.151 4.320 0.004 0.000 0.297 89 A C -0.635 176.931 177.584 -0.031 0.000 1.061 89 A CA -0.680 51.346 52.037 -0.018 0.000 0.690 89 A CB 1.677 20.633 19.000 -0.073 0.000 1.287 89 A HN 0.858 nan 8.150 nan 0.000 0.402 90 T N 1.821 116.268 114.554 -0.179 0.000 2.856 90 T HA 0.737 5.089 4.350 0.004 0.000 0.283 90 T C -0.136 174.285 174.700 -0.465 0.000 1.008 90 T CA -0.017 61.863 62.100 -0.367 0.000 0.997 90 T CB 1.431 69.883 68.868 -0.694 0.000 0.992 90 T HN 1.060 nan 8.240 nan 0.000 0.454 91 T N 0.239 114.534 114.554 -0.432 0.000 2.807 91 T HA 0.610 4.962 4.350 0.004 0.000 0.279 91 T C -1.005 173.430 174.700 -0.441 0.000 0.993 91 T CA -0.872 61.037 62.100 -0.318 0.000 0.970 91 T CB 1.067 69.843 68.868 -0.153 0.000 0.950 91 T HN 0.517 nan 8.240 nan 0.000 0.441 92 W N 1.898 122.865 121.300 -0.555 0.000 2.478 92 W HA 0.578 5.237 4.660 -0.002 0.000 0.318 92 W C 0.082 176.310 176.519 -0.484 0.000 1.062 92 W CA -0.838 56.126 57.345 -0.635 0.000 1.210 92 W CB 2.116 30.701 29.460 -1.459 0.000 1.325 92 W HN 0.727 nan 8.180 nan 0.000 0.496 93 S N 2.210 117.882 115.700 -0.047 0.000 2.561 93 S HA 0.865 5.337 4.470 0.004 0.000 0.303 93 S C -0.147 174.482 174.600 0.048 0.000 1.110 93 S CA -0.019 58.179 58.200 -0.004 0.000 1.034 93 S CB 1.224 64.422 63.200 -0.004 0.000 1.010 93 S HN 0.748 nan 8.310 nan 0.000 0.482 94 G N 2.904 111.753 108.800 0.082 0.000 2.510 94 G HA2 0.549 4.511 3.960 0.004 0.000 0.277 94 G HA3 0.549 4.511 3.960 0.004 0.000 0.277 94 G C -2.152 172.830 174.900 0.136 0.000 1.223 94 G CA -0.717 44.453 45.100 0.116 0.000 0.887 94 G HN 0.846 nan 8.290 nan 0.000 0.485 95 Q N -1.150 118.740 119.800 0.149 0.000 2.377 95 Q HA 0.572 4.914 4.340 0.004 0.000 0.279 95 Q C -1.967 174.139 176.000 0.176 0.000 1.049 95 Q CA -1.020 54.878 55.803 0.159 0.000 0.825 95 Q CB 2.785 31.596 28.738 0.120 0.000 1.401 95 Q HN 0.664 nan 8.270 nan 0.000 0.404 96 Y N 1.528 121.868 120.300 0.066 0.000 2.313 96 Y HA 0.534 5.084 4.550 0.001 0.000 0.332 96 Y C -1.375 174.575 175.900 0.084 0.000 1.071 96 Y CA -0.488 57.640 58.100 0.048 0.000 1.169 96 Y CB 1.273 39.746 38.460 0.022 0.000 1.192 96 Y HN 0.495 nan 8.280 nan 0.000 0.487 97 V N 6.605 126.180 119.914 -0.565 0.000 2.443 97 V HA 0.513 4.635 4.120 0.004 0.000 0.293 97 V C 0.394 176.086 176.094 -0.669 0.000 1.021 97 V CA -0.672 61.359 62.300 -0.448 0.000 0.848 97 V CB 1.306 33.035 31.823 -0.156 0.000 0.998 97 V HN 1.057 nan 8.190 nan 0.000 0.424 98 G N 2.357 110.849 108.800 -0.514 0.000 2.444 98 G HA2 0.694 4.656 3.960 0.004 0.000 0.268 98 G HA3 0.694 4.656 3.960 0.004 0.000 0.268 98 G C 0.207 175.059 174.900 -0.079 0.000 1.203 98 G CA 0.470 45.438 45.100 -0.220 0.000 0.835 98 G HN 1.299 nan 8.290 nan 0.000 0.543 99 G N -0.595 108.193 108.800 -0.021 0.000 2.356 99 G HA2 0.575 4.537 3.960 0.004 0.000 0.281 99 G HA3 0.575 4.537 3.960 0.004 0.000 0.281 99 G C 0.910 175.820 174.900 0.017 0.000 1.246 99 G CA 0.393 45.493 45.100 0.000 0.000 0.889 99 G HN 1.272 nan 8.290 nan 0.000 0.486 100 A N -0.382 122.449 122.820 0.019 0.000 1.884 100 A HA 0.099 4.421 4.320 0.004 0.000 0.219 100 A C 1.219 178.821 177.584 0.029 0.000 1.197 100 A CA 2.505 54.556 52.037 0.022 0.000 0.637 100 A CB -0.571 18.442 19.000 0.021 0.000 0.827 100 A HN 1.000 nan 8.150 nan 0.000 0.450 101 E N -0.131 120.092 120.200 0.038 0.000 2.102 101 E HA 0.546 4.898 4.350 0.004 0.000 0.263 101 E C -0.413 176.233 176.600 0.076 0.000 0.894 101 E CA -0.519 55.916 56.400 0.060 0.000 0.746 101 E CB 1.076 30.820 29.700 0.073 0.000 1.129 101 E HN 0.442 nan 8.360 nan 0.000 0.416 102 A N 4.731 127.607 122.820 0.093 0.000 2.540 102 A HA 0.306 4.628 4.320 0.004 0.000 0.239 102 A C -0.028 177.728 177.584 0.286 0.000 1.061 102 A CA -0.084 52.031 52.037 0.130 0.000 0.758 102 A CB 0.181 19.333 19.000 0.255 0.000 0.991 102 A HN 0.750 nan 8.150 nan 0.000 0.502 103 R N 1.530 122.140 120.500 0.183 0.000 2.764 103 R HA 0.675 5.017 4.340 0.004 0.000 0.270 103 R C -1.953 174.454 176.300 0.179 0.000 1.014 103 R CA -1.042 55.264 56.100 0.342 0.000 0.904 103 R CB 0.128 30.580 30.300 0.253 0.000 1.236 103 R HN 0.467 nan 8.270 nan 0.000 0.466 104 I N 2.024 122.712 120.570 0.197 0.000 2.410 104 I HA 0.355 4.527 4.170 0.004 0.000 0.286 104 I C -0.525 175.777 176.117 0.307 0.000 1.009 104 I CA -0.862 60.528 61.300 0.151 0.000 1.111 104 I CB 1.891 39.859 38.000 -0.054 0.000 1.262 104 I HN 0.362 nan 8.210 nan 0.000 0.443 105 N N 5.260 124.102 118.700 0.237 0.000 2.422 105 N HA 0.430 5.172 4.740 0.004 0.000 0.266 105 N C -0.388 175.275 175.510 0.255 0.000 1.007 105 N CA -0.222 52.971 53.050 0.240 0.000 0.941 105 N CB 2.111 40.691 38.487 0.154 0.000 1.115 105 N HN 0.647 nan 8.380 nan 0.000 0.492 106 T N -1.103 113.646 114.554 0.326 0.000 2.916 106 T HA 0.475 4.827 4.350 0.004 0.000 0.292 106 T C -0.559 174.306 174.700 0.276 0.000 1.064 106 T CA -0.939 61.346 62.100 0.309 0.000 1.011 106 T CB 2.118 71.256 68.868 0.450 0.000 1.152 106 T HN 0.280 nan 8.240 nan 0.000 0.510 107 Q N 1.031 120.934 119.800 0.171 0.000 2.345 107 Q HA 0.530 4.872 4.340 0.004 0.000 0.268 107 Q C -1.020 174.996 176.000 0.026 0.000 1.054 107 Q CA -0.946 54.888 55.803 0.051 0.000 0.835 107 Q CB 2.532 31.252 28.738 -0.031 0.000 1.339 107 Q HN 0.885 nan 8.270 nan 0.000 0.447 108 W N 1.533 122.749 121.300 -0.140 0.000 3.031 108 W HA 0.740 5.401 4.660 0.000 0.000 0.337 108 W C -2.152 174.191 176.519 -0.294 0.000 1.187 108 W CA -1.071 56.055 57.345 -0.366 0.000 1.166 108 W CB 0.837 29.859 29.460 -0.730 0.000 1.437 108 W HN 0.436 nan 8.180 nan 0.000 0.551 109 L N 3.510 124.771 121.223 0.063 0.000 2.381 109 L HA 0.468 4.811 4.340 0.004 0.000 0.274 109 L C -1.083 175.844 176.870 0.095 0.000 0.988 109 L CA -1.014 53.852 54.840 0.043 0.000 0.824 109 L CB 1.991 44.016 42.059 -0.056 0.000 1.263 109 L HN 0.307 nan 8.230 nan 0.000 0.410 110 L N 2.856 124.189 121.223 0.183 0.000 2.349 110 L HA 0.625 4.968 4.340 0.004 0.000 0.278 110 L C -0.539 176.354 176.870 0.039 0.000 0.996 110 L CA 0.248 55.133 54.840 0.075 0.000 0.825 110 L CB 1.888 43.987 42.059 0.066 0.000 1.243 110 L HN 0.453 nan 8.230 nan 0.000 0.412 111 T N 3.354 117.915 114.554 0.012 0.000 2.797 111 T HA 0.589 4.941 4.350 0.004 0.000 0.279 111 T C -0.263 174.445 174.700 0.014 0.000 0.991 111 T CA -0.365 61.735 62.100 0.001 0.000 0.979 111 T CB 1.157 70.019 68.868 -0.010 0.000 0.943 111 T HN 0.668 nan 8.240 nan 0.000 0.444 112 S N 1.521 117.219 115.700 -0.004 0.000 2.509 112 S HA 0.616 5.088 4.470 0.004 0.000 0.297 112 S C 0.706 175.304 174.600 -0.004 0.000 1.118 112 S CA -0.882 57.322 58.200 0.007 0.000 1.074 112 S CB 1.408 64.599 63.200 -0.014 0.000 1.038 112 S HN 0.894 nan 8.310 nan 0.000 0.498 113 G N 2.306 111.117 108.800 0.018 0.000 2.356 113 G HA2 0.431 4.393 3.960 0.004 0.000 0.273 113 G HA3 0.431 4.393 3.960 0.004 0.000 0.273 113 G C 0.126 175.006 174.900 -0.032 0.000 1.213 113 G CA -0.233 44.860 45.100 -0.011 0.000 0.955 113 G HN 0.670 nan 8.290 nan 0.000 0.454 114 T N -0.337 114.190 114.554 -0.046 0.000 2.916 114 T HA 0.720 5.072 4.350 0.004 0.000 0.292 114 T C 0.654 175.327 174.700 -0.046 0.000 1.055 114 T CA -0.169 61.896 62.100 -0.059 0.000 1.009 114 T CB 1.648 70.461 68.868 -0.091 0.000 1.118 114 T HN 0.700 nan 8.240 nan 0.000 0.497 115 T N 0.111 114.641 114.554 -0.040 0.000 2.726 115 T HA 0.290 4.642 4.350 0.004 0.000 0.294 115 T C 0.881 175.575 174.700 -0.011 0.000 1.013 115 T CA -0.244 61.843 62.100 -0.022 0.000 0.996 115 T CB 0.206 69.067 68.868 -0.011 0.000 1.016 115 T HN 0.602 nan 8.240 nan 0.000 0.529 116 E N 0.278 120.482 120.200 0.007 0.000 2.274 116 E HA 0.163 4.516 4.350 0.004 0.000 0.194 116 E C 2.222 178.857 176.600 0.057 0.000 0.996 116 E CA 1.127 57.542 56.400 0.024 0.000 0.840 116 E CB -0.844 28.870 29.700 0.023 0.000 0.772 116 E HN 0.762 nan 8.360 nan 0.000 0.491 117 A N 0.659 123.517 122.820 0.062 0.000 2.014 117 A HA -0.064 4.258 4.320 0.004 0.000 0.218 117 A C 1.354 179.039 177.584 0.167 0.000 1.163 117 A CA 0.970 53.078 52.037 0.118 0.000 0.652 117 A CB -0.091 18.965 19.000 0.093 0.000 0.808 117 A HN 0.078 nan 8.150 nan 0.000 0.449 118 N N -0.312 118.404 118.700 0.027 0.000 2.235 118 N HA 0.284 5.026 4.740 0.004 0.000 0.209 118 N C 1.264 176.612 175.510 -0.271 0.000 1.122 118 N CA 0.697 53.650 53.050 -0.161 0.000 0.845 118 N CB 0.174 38.567 38.487 -0.156 0.000 1.004 118 N HN 0.397 nan 8.380 nan 0.000 0.499 119 A N 0.833 123.612 122.820 -0.068 0.000 1.969 119 A HA -0.112 4.210 4.320 0.004 0.000 0.218 119 A C 1.833 179.383 177.584 -0.057 0.000 1.169 119 A CA 0.795 52.800 52.037 -0.054 0.000 0.635 119 A CB -0.853 18.161 19.000 0.024 0.000 0.810 119 A HN 0.642 nan 8.150 nan 0.000 0.445 120 W N 1.232 122.527 121.300 -0.007 0.000 2.421 120 W HA -0.111 4.550 4.660 0.002 0.000 0.270 120 W C 0.620 177.133 176.519 -0.010 0.000 1.233 120 W CA 1.168 58.507 57.345 -0.010 0.000 1.226 120 W CB -0.480 28.974 29.460 -0.010 0.000 1.121 120 W HN 0.497 nan 8.180 nan 0.000 0.579 121 K N 1.091 120.988 120.400 -0.840 0.000 2.699 121 K HA 0.275 4.597 4.320 0.004 0.000 0.210 121 K C 1.041 177.408 176.600 -0.389 0.000 1.076 121 K CA 0.464 56.303 56.287 -0.747 0.000 1.109 121 K CB 0.017 31.721 32.500 -1.326 0.000 0.862 121 K HN -0.040 nan 8.250 nan 0.000 0.470 122 S N -0.838 114.721 115.700 -0.236 0.000 2.524 122 S HA 0.041 4.513 4.470 0.004 0.000 0.216 122 S C 0.416 174.965 174.600 -0.085 0.000 0.987 122 S CA -0.201 57.912 58.200 -0.146 0.000 0.909 122 S CB 0.052 63.192 63.200 -0.101 0.000 0.781 122 S HN 0.178 nan 8.310 nan 0.000 0.521 123 T N 2.392 116.904 114.554 -0.070 0.000 2.840 123 T HA 0.580 4.932 4.350 0.004 0.000 0.287 123 T C -0.704 173.978 174.700 -0.030 0.000 0.991 123 T CA -0.559 61.520 62.100 -0.035 0.000 0.964 123 T CB 1.404 70.254 68.868 -0.030 0.000 0.954 123 T HN 0.175 nan 8.240 nan 0.000 0.438 124 L N 2.834 124.061 121.223 0.007 0.000 2.379 124 L HA 0.811 5.154 4.340 0.004 0.000 0.269 124 L C -0.120 176.681 176.870 -0.115 0.000 1.084 124 L CA -0.923 53.920 54.840 0.005 0.000 0.802 124 L CB 1.506 43.658 42.059 0.154 0.000 1.175 124 L HN 0.314 nan 8.230 nan 0.000 0.448 125 V N 1.203 120.907 119.914 -0.351 0.000 2.735 125 V HA 0.977 5.099 4.120 0.004 0.000 0.310 125 V C -0.214 175.220 176.094 -1.100 0.000 1.061 125 V CA 0.181 62.085 62.300 -0.660 0.000 0.913 125 V CB 1.716 33.318 31.823 -0.368 0.000 1.005 125 V HN 0.858 nan 8.190 nan 0.000 0.428 126 G N 4.091 111.816 108.800 -1.792 0.000 2.634 126 G HA2 0.723 4.685 3.960 0.004 0.000 0.309 126 G HA3 0.723 4.685 3.960 0.004 0.000 0.309 126 G C -1.534 172.714 174.900 -1.087 0.000 1.299 126 G CA -0.084 44.121 45.100 -1.491 0.000 0.798 126 G HN 1.564 nan 8.290 nan 0.000 0.490 127 H N -1.806 117.027 119.070 -0.395 0.000 3.016 127 H HA 0.834 5.392 4.556 0.002 0.000 0.362 127 H C -1.967 173.550 175.328 0.316 0.000 1.233 127 H CA -0.894 55.154 56.048 0.000 0.000 1.124 127 H CB 2.797 32.536 29.762 -0.037 0.000 1.850 127 H HN 0.443 nan 8.280 nan 0.000 0.549 128 D N 0.225 120.872 120.400 0.413 0.000 2.661 128 D HA 0.439 5.082 4.640 0.004 0.000 0.228 128 D C -1.040 175.361 176.300 0.168 0.000 1.210 128 D CA -0.374 53.767 54.000 0.235 0.000 0.826 128 D CB 3.037 44.005 40.800 0.280 0.000 1.542 128 D HN 0.662 nan 8.370 nan 0.000 0.447 129 T N 1.693 116.226 114.554 -0.034 0.000 2.879 129 T HA 0.558 4.910 4.350 0.004 0.000 0.290 129 T C -0.836 173.817 174.700 -0.078 0.000 0.993 129 T CA -0.386 61.760 62.100 0.076 0.000 0.975 129 T CB 0.448 69.399 68.868 0.138 0.000 0.981 129 T HN 0.085 nan 8.240 nan 0.000 0.439 130 F N 1.888 122.018 119.950 0.300 0.000 2.507 130 F HA 0.745 5.274 4.527 0.003 0.000 0.327 130 F C 0.978 177.086 175.800 0.515 0.000 1.068 130 F CA -0.660 57.580 58.000 0.400 0.000 0.965 130 F CB 2.180 41.426 39.000 0.411 0.000 1.192 130 F HN 0.537 nan 8.300 nan 0.000 0.476 131 T N -2.277 112.726 114.554 0.749 0.000 2.864 131 T HA 0.383 4.735 4.350 0.004 0.000 0.299 131 T C 0.136 175.071 174.700 0.393 0.000 1.166 131 T CA -1.077 61.377 62.100 0.589 0.000 1.007 131 T CB 2.141 71.209 68.868 0.333 0.000 1.219 131 T HN 0.540 nan 8.240 nan 0.000 0.506 132 K N 0.054 120.460 120.400 0.010 0.000 2.418 132 K HA 0.241 4.563 4.320 0.004 0.000 0.195 132 K C 0.560 177.228 176.600 0.113 0.000 1.035 132 K CA 0.208 56.364 56.287 -0.217 0.000 1.003 132 K CB 0.059 32.290 32.500 -0.448 0.000 0.793 132 K HN 0.375 nan 8.250 nan 0.000 0.494 133 V N 0.000 120.002 119.914 0.147 0.000 2.409 133 V HA 0.000 4.122 4.120 0.004 0.000 0.244 133 V CA 0.000 62.332 62.300 0.053 0.000 1.235 133 V CB 0.000 31.834 31.823 0.018 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556