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 1swa_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 3.960 3.960 0.000 0.000 0.244 16 G C 0.000 174.771 174.900 -0.215 0.000 0.946 16 G CA 0.000 45.051 45.100 -0.082 0.000 0.502 17 I N 2.176 122.476 120.570 -0.451 0.000 2.339 17 I HA 0.091 4.261 4.170 0.000 0.000 0.245 17 I C 1.162 177.268 176.117 -0.018 0.000 1.096 17 I CA 0.929 62.028 61.300 -0.334 0.000 1.408 17 I CB -0.254 37.386 38.000 -0.599 0.000 1.092 17 I HN 0.013 nan 8.210 nan 0.000 0.423 18 T N 2.054 116.519 114.554 -0.149 0.000 2.849 18 T HA 0.352 4.702 4.350 0.000 0.000 0.289 18 T C 0.294 174.930 174.700 -0.107 0.000 1.010 18 T CA 0.942 62.972 62.100 -0.116 0.000 1.161 18 T CB 0.126 68.919 68.868 -0.125 0.000 0.989 18 T HN 0.698 nan 8.240 nan 0.000 0.523 19 G N 2.643 111.357 108.800 -0.144 0.000 2.320 19 G HA2 0.257 4.217 3.960 0.000 0.000 0.274 19 G HA3 0.257 4.217 3.960 0.000 0.000 0.274 19 G C -0.930 173.740 174.900 -0.384 0.000 1.324 19 G CA -0.905 44.030 45.100 -0.275 0.000 0.957 19 G HN 0.681 nan 8.290 nan 0.000 0.481 20 T N 0.707 114.921 114.554 -0.566 0.000 2.771 20 T HA 0.625 4.975 4.350 0.000 0.000 0.281 20 T C -1.123 172.980 174.700 -0.995 0.000 0.982 20 T CA 0.164 61.881 62.100 -0.638 0.000 0.978 20 T CB 0.896 69.493 68.868 -0.452 0.000 0.930 20 T HN 0.455 nan 8.240 nan 0.000 0.447 21 W N 1.958 122.676 121.300 -0.969 0.000 2.799 21 W HA 0.687 5.351 4.660 0.007 0.000 0.349 21 W C -1.125 174.922 176.519 -0.787 0.000 1.100 21 W CA -0.806 56.064 57.345 -0.791 0.000 1.174 21 W CB 1.291 30.192 29.460 -0.931 0.000 1.427 21 W HN 0.566 nan 8.180 nan 0.000 0.547 22 Y N 1.391 121.909 120.300 0.363 0.000 2.553 22 Y HA 0.383 4.934 4.550 0.001 0.000 0.347 22 Y C 0.212 176.291 175.900 0.298 0.000 1.019 22 Y CA -1.412 56.860 58.100 0.287 0.000 1.032 22 Y CB 1.385 39.915 38.460 0.117 0.000 1.284 22 Y HN 0.419 nan 8.280 nan 0.000 0.466 23 N N 0.066 118.944 118.700 0.296 0.000 2.525 23 N HA 0.148 4.888 4.740 0.000 0.000 0.288 23 N C 0.608 176.163 175.510 0.076 0.000 1.242 23 N CA -0.838 52.214 53.050 0.004 0.000 0.905 23 N CB 0.639 39.012 38.487 -0.190 0.000 1.258 23 N HN 0.699 nan 8.380 nan 0.000 0.551 24 Q N 0.074 119.891 119.800 0.028 0.000 2.135 24 Q HA -0.094 4.246 4.340 0.000 0.000 0.204 24 Q C 1.153 177.184 176.000 0.051 0.000 0.981 24 Q CA 1.487 57.318 55.803 0.045 0.000 0.856 24 Q CB -0.659 28.104 28.738 0.040 0.000 0.902 24 Q HN 0.699 nan 8.270 nan 0.000 0.425 25 L N 0.468 121.727 121.223 0.060 0.000 2.645 25 L HA 0.244 4.584 4.340 0.000 0.000 0.235 25 L C 0.955 177.870 176.870 0.075 0.000 1.150 25 L CA 0.381 55.258 54.840 0.063 0.000 0.911 25 L CB -0.653 41.446 42.059 0.067 0.000 1.077 25 L HN 0.480 nan 8.230 nan 0.000 0.438 26 G N -0.155 108.699 108.800 0.089 0.000 2.136 26 G HA2 -0.256 3.704 3.960 0.000 0.000 0.242 26 G HA3 -0.256 3.704 3.960 0.000 0.000 0.242 26 G C 0.221 175.200 174.900 0.132 0.000 0.989 26 G CA 0.275 45.432 45.100 0.095 0.000 0.682 26 G HN 0.373 nan 8.290 nan 0.000 0.522 27 S N -0.049 115.745 115.700 0.158 0.000 2.610 27 S HA 0.715 5.186 4.470 0.000 0.000 0.273 27 S C 0.326 174.990 174.600 0.106 0.000 1.274 27 S CA 0.131 58.399 58.200 0.113 0.000 1.023 27 S CB 1.650 64.941 63.200 0.152 0.000 0.962 27 S HN 0.417 nan 8.310 nan 0.000 0.523 28 T N 3.186 117.706 114.554 -0.056 0.000 2.824 28 T HA 0.588 4.938 4.350 0.000 0.000 0.282 28 T C -0.895 173.674 174.700 -0.217 0.000 0.993 28 T CA -0.478 61.580 62.100 -0.070 0.000 0.967 28 T CB 0.409 69.286 68.868 0.016 0.000 0.960 28 T HN 0.495 nan 8.240 nan 0.000 0.441 29 F N 2.369 122.110 119.950 -0.349 0.000 2.547 29 F HA 0.858 5.385 4.527 0.001 0.000 0.316 29 F C -1.816 173.826 175.800 -0.264 0.000 1.121 29 F CA -1.579 56.205 58.000 -0.361 0.000 0.911 29 F CB 0.711 39.451 39.000 -0.434 0.000 1.179 29 F HN 0.285 nan 8.300 nan 0.000 0.443 30 I N 5.651 126.148 120.570 -0.121 0.000 2.339 30 I HA 0.574 4.744 4.170 0.000 0.000 0.290 30 I C -0.522 175.531 176.117 -0.108 0.000 0.994 30 I CA -0.781 60.410 61.300 -0.182 0.000 1.191 30 I CB 1.774 39.695 38.000 -0.132 0.000 1.343 30 I HN 0.657 nan 8.210 nan 0.000 0.458 31 V N 2.007 121.826 119.914 -0.159 0.000 2.864 31 V HA 0.775 4.895 4.120 0.000 0.000 0.314 31 V C -0.197 175.825 176.094 -0.120 0.000 1.073 31 V CA -0.553 61.669 62.300 -0.129 0.000 0.956 31 V CB 1.847 33.571 31.823 -0.165 0.000 1.023 31 V HN 0.656 nan 8.190 nan 0.000 0.435 32 T N 2.315 116.804 114.554 -0.107 0.000 2.840 32 T HA 0.722 5.073 4.350 0.000 0.000 0.287 32 T C -0.121 174.513 174.700 -0.111 0.000 0.991 32 T CA -0.096 61.945 62.100 -0.098 0.000 0.964 32 T CB 1.485 70.315 68.868 -0.063 0.000 0.954 32 T HN 1.233 nan 8.240 nan 0.000 0.438 33 A N 2.765 125.484 122.820 -0.168 0.000 2.260 33 A HA 0.712 5.032 4.320 0.000 0.000 0.312 33 A C 0.802 178.384 177.584 -0.004 0.000 1.321 33 A CA -0.607 51.282 52.037 -0.248 0.000 0.928 33 A CB 0.061 18.686 19.000 -0.624 0.000 1.158 33 A HN 0.940 nan 8.150 nan 0.000 0.542 34 G N 0.882 109.785 108.800 0.172 0.000 2.415 34 G HA2 0.468 4.428 3.960 0.000 0.000 0.269 34 G HA3 0.468 4.428 3.960 0.000 0.000 0.269 34 G C 1.031 176.060 174.900 0.215 0.000 1.209 34 G CA 0.132 45.325 45.100 0.155 0.000 0.835 34 G HN 1.281 nan 8.290 nan 0.000 0.534 35 A N 1.264 124.154 122.820 0.117 0.000 2.076 35 A HA -0.015 4.305 4.320 0.000 0.000 0.220 35 A C 1.346 178.953 177.584 0.037 0.000 1.160 35 A CA 1.633 53.730 52.037 0.099 0.000 0.653 35 A CB 0.038 19.070 19.000 0.053 0.000 0.801 35 A HN 0.501 nan 8.150 nan 0.000 0.455 36 D N -2.020 118.385 120.400 0.008 0.000 3.018 36 D HA 0.430 5.070 4.640 0.000 0.000 0.331 36 D C 0.842 177.065 176.300 -0.129 0.000 1.334 36 D CA 0.743 54.701 54.000 -0.070 0.000 0.900 36 D CB -0.269 40.503 40.800 -0.046 0.000 1.059 36 D HN 0.399 nan 8.370 nan 0.000 0.498 37 G N 0.283 108.925 108.800 -0.264 0.000 2.175 37 G HA2 -0.165 3.795 3.960 0.000 0.000 0.244 37 G HA3 -0.165 3.795 3.960 0.000 0.000 0.244 37 G C 0.637 175.548 174.900 0.019 0.000 0.982 37 G CA -0.017 44.789 45.100 -0.489 0.000 0.641 37 G HN 0.710 nan 8.290 nan 0.000 0.527 38 A N -0.087 122.820 122.820 0.145 0.000 2.351 38 A HA 0.756 5.076 4.320 0.000 0.000 0.257 38 A C -0.267 177.451 177.584 0.222 0.000 1.087 38 A CA 0.153 52.282 52.037 0.153 0.000 0.798 38 A CB 0.762 19.813 19.000 0.084 0.000 1.033 38 A HN 0.895 nan 8.150 nan 0.000 0.488 39 L N 1.856 123.160 121.223 0.134 0.000 2.376 39 L HA 0.594 4.935 4.340 0.000 0.000 0.275 39 L C 0.335 177.208 176.870 0.006 0.000 0.987 39 L CA 0.209 55.079 54.840 0.051 0.000 0.828 39 L CB 1.531 43.626 42.059 0.059 0.000 1.249 39 L HN 0.942 nan 8.230 nan 0.000 0.409 40 T N -0.057 114.480 114.554 -0.029 0.000 2.907 40 T HA 1.018 5.368 4.350 0.000 0.000 0.292 40 T C -0.118 174.544 174.700 -0.062 0.000 1.043 40 T CA -0.427 61.652 62.100 -0.035 0.000 1.003 40 T CB 2.547 71.404 68.868 -0.018 0.000 1.084 40 T HN 0.945 nan 8.240 nan 0.000 0.483 41 G N 0.739 109.507 108.800 -0.054 0.000 2.327 41 G HA2 0.523 4.483 3.960 0.000 0.000 0.291 41 G HA3 0.523 4.483 3.960 0.000 0.000 0.291 41 G C -1.081 173.807 174.900 -0.021 0.000 1.290 41 G CA -0.293 44.777 45.100 -0.050 0.000 0.857 41 G HN 1.240 nan 8.290 nan 0.000 0.520 42 T N -2.140 112.418 114.554 0.008 0.000 2.893 42 T HA 0.666 5.016 4.350 0.000 0.000 0.291 42 T C -1.508 173.267 174.700 0.124 0.000 1.028 42 T CA -0.582 61.556 62.100 0.064 0.000 0.995 42 T CB 2.491 71.393 68.868 0.056 0.000 1.051 42 T HN 0.793 nan 8.240 nan 0.000 0.470 43 Y N 1.264 121.606 120.300 0.071 0.000 2.328 43 Y HA 0.469 5.019 4.550 0.001 0.000 0.336 43 Y C -0.073 175.998 175.900 0.286 0.000 0.960 43 Y CA -0.645 57.544 58.100 0.148 0.000 1.134 43 Y CB 1.153 39.654 38.460 0.069 0.000 1.166 43 Y HN 0.775 nan 8.280 nan 0.000 0.464 44 E N 2.850 123.082 120.200 0.053 0.000 2.339 44 E HA 0.780 5.130 4.350 0.000 0.000 0.262 44 E C -1.063 175.617 176.600 0.132 0.000 0.934 44 E CA -1.181 55.323 56.400 0.174 0.000 0.802 44 E CB 2.132 31.885 29.700 0.089 0.000 1.275 44 E HN 0.503 nan 8.360 nan 0.000 0.427 50 A N 1.042 123.831 122.820 -0.052 0.000 2.093 50 A HA -0.248 4.072 4.320 0.000 0.000 0.222 50 A C 1.503 179.058 177.584 -0.050 0.000 1.162 50 A CA 1.911 53.936 52.037 -0.020 0.000 0.655 50 A CB -0.653 18.356 19.000 0.014 0.000 0.805 50 A HN 0.773 nan 8.150 nan 0.000 0.461 51 E N 0.339 120.399 120.200 -0.234 0.000 2.427 51 E HA -0.076 4.274 4.350 0.000 0.000 0.196 51 E C 1.329 177.893 176.600 -0.060 0.000 1.028 51 E CA 1.139 57.377 56.400 -0.270 0.000 0.864 51 E CB -0.588 28.858 29.700 -0.424 0.000 0.813 51 E HN 0.692 nan 8.360 nan 0.000 0.514 52 S N 0.067 115.754 115.700 -0.021 0.000 2.575 52 S HA 0.310 4.780 4.470 0.000 0.000 0.237 52 S C 0.497 175.169 174.600 0.121 0.000 0.975 52 S CA -0.697 57.569 58.200 0.111 0.000 0.960 52 S CB 0.092 63.386 63.200 0.157 0.000 0.822 52 S HN -0.096 nan 8.310 nan 0.000 0.472 53 R N 1.213 121.664 120.500 -0.082 0.000 2.265 53 R HA 0.650 4.990 4.340 0.000 0.000 0.319 53 R C -1.501 174.661 176.300 -0.229 0.000 1.006 53 R CA -0.181 55.913 56.100 -0.011 0.000 0.880 53 R CB 0.490 30.797 30.300 0.013 0.000 1.077 53 R HN 0.384 nan 8.270 nan 0.000 0.454 54 Y N 0.524 120.941 120.300 0.194 0.000 2.581 54 Y HA 0.416 4.967 4.550 0.001 0.000 0.345 54 Y C -0.336 175.590 175.900 0.043 0.000 1.036 54 Y CA -1.191 56.977 58.100 0.114 0.000 1.042 54 Y CB 1.440 39.953 38.460 0.088 0.000 1.289 54 Y HN 0.112 nan 8.280 nan 0.000 0.471 55 V N 3.966 123.970 119.914 0.151 0.000 2.498 55 V HA 0.318 4.438 4.120 0.000 0.000 0.279 55 V C -0.333 175.764 176.094 0.004 0.000 1.048 55 V CA -0.463 61.871 62.300 0.055 0.000 0.967 55 V CB 0.590 32.430 31.823 0.028 0.000 0.988 55 V HN 0.559 nan 8.190 nan 0.000 0.473 56 L N 3.378 124.590 121.223 -0.019 0.000 2.330 56 L HA 1.015 5.355 4.340 0.000 0.000 0.271 56 L C -0.295 176.556 176.870 -0.031 0.000 1.013 56 L CA -0.027 54.781 54.840 -0.054 0.000 0.816 56 L CB 2.184 44.132 42.059 -0.184 0.000 1.287 56 L HN 0.537 nan 8.230 nan 0.000 0.435 57 T N 0.663 115.230 114.554 0.022 0.000 2.932 57 T HA 0.869 5.219 4.350 0.000 0.000 0.318 57 T C -0.519 174.247 174.700 0.109 0.000 1.265 57 T CA 0.125 62.249 62.100 0.039 0.000 1.036 57 T CB 1.396 70.279 68.868 0.024 0.000 1.209 57 T HN 1.351 nan 8.240 nan 0.000 0.484 58 G N 2.602 111.469 108.800 0.111 0.000 2.494 58 G HA2 0.673 4.633 3.960 0.000 0.000 0.308 58 G HA3 0.673 4.633 3.960 0.000 0.000 0.308 58 G C -2.016 172.972 174.900 0.147 0.000 1.263 58 G CA -0.753 44.443 45.100 0.160 0.000 0.840 58 G HN 0.722 nan 8.290 nan 0.000 0.479 59 R N -1.212 119.394 120.500 0.176 0.000 2.799 59 R HA 0.628 4.969 4.340 0.000 0.000 0.270 59 R C -1.645 174.811 176.300 0.261 0.000 1.010 59 R CA -0.697 55.509 56.100 0.177 0.000 0.916 59 R CB 1.823 32.172 30.300 0.082 0.000 1.228 59 R HN 0.953 nan 8.270 nan 0.000 0.469 60 Y N -2.121 118.206 120.300 0.045 0.000 2.597 60 Y HA 0.408 4.960 4.550 0.003 0.000 0.340 60 Y C -1.018 174.903 175.900 0.035 0.000 1.097 60 Y CA -1.485 56.642 58.100 0.046 0.000 1.037 60 Y CB 1.218 39.697 38.460 0.031 0.000 1.305 60 Y HN 0.449 nan 8.280 nan 0.000 0.463 61 D N 1.646 122.057 120.400 0.018 0.000 2.344 61 D HA 0.126 4.766 4.640 0.000 0.000 0.253 61 D C 0.633 176.832 176.300 -0.169 0.000 1.255 61 D CA 0.499 54.449 54.000 -0.083 0.000 0.894 61 D CB 0.892 41.715 40.800 0.039 0.000 1.067 61 D HN 0.680 nan 8.370 nan 0.000 0.492 62 S N 2.280 117.734 115.700 -0.410 0.000 2.650 62 S HA 0.269 4.739 4.470 0.000 0.000 0.219 62 S C 0.746 175.311 174.600 -0.059 0.000 0.960 62 S CA -0.162 57.841 58.200 -0.328 0.000 0.925 62 S CB 0.285 63.227 63.200 -0.429 0.000 0.775 62 S HN 0.463 nan 8.310 nan 0.000 0.525 63 A N 2.297 125.098 122.820 -0.031 0.000 3.409 63 A HA 0.578 4.898 4.320 0.000 0.000 0.282 63 A C -2.743 174.860 177.584 0.033 0.000 1.064 63 A CA -1.157 50.887 52.037 0.011 0.000 0.889 63 A CB 0.384 19.380 19.000 -0.007 0.000 1.251 63 A HN 0.360 nan 8.150 nan 0.000 0.538 64 P HA 0.457 nan 4.420 nan 0.000 0.274 64 P C 0.512 177.849 177.300 0.061 0.000 1.256 64 P CA -0.026 63.120 63.100 0.075 0.000 0.795 64 P CB 0.758 32.529 31.700 0.117 0.000 1.038 65 A N 0.927 123.781 122.820 0.057 0.000 2.475 65 A HA 0.249 4.569 4.320 0.000 0.000 0.239 65 A C 1.143 178.758 177.584 0.051 0.000 1.087 65 A CA 0.617 52.682 52.037 0.046 0.000 0.779 65 A CB -0.754 18.272 19.000 0.042 0.000 1.036 65 A HN 0.633 nan 8.150 nan 0.000 0.506 66 T N -1.466 113.113 114.554 0.042 0.000 3.054 66 T HA 0.123 4.474 4.350 0.000 0.000 0.255 66 T C 0.312 175.033 174.700 0.037 0.000 1.035 66 T CA 0.551 62.676 62.100 0.041 0.000 0.941 66 T CB -0.112 68.776 68.868 0.034 0.000 1.026 66 T HN 0.750 nan 8.240 nan 0.000 0.533 67 D N 1.139 121.560 120.400 0.035 0.000 2.328 67 D HA 0.270 4.911 4.640 0.000 0.000 0.221 67 D C 1.589 177.908 176.300 0.031 0.000 1.072 67 D CA 0.258 54.276 54.000 0.030 0.000 0.850 67 D CB -0.524 40.292 40.800 0.027 0.000 0.922 67 D HN 0.441 nan 8.370 nan 0.000 0.516 68 G N -0.502 108.320 108.800 0.037 0.000 2.176 68 G HA2 -0.249 3.712 3.960 0.000 0.000 0.232 68 G HA3 -0.249 3.712 3.960 0.000 0.000 0.232 68 G C 0.345 175.268 174.900 0.038 0.000 0.986 68 G CA 0.115 45.237 45.100 0.036 0.000 0.643 68 G HN 0.406 nan 8.290 nan 0.000 0.522 69 S N 0.162 115.888 115.700 0.044 0.000 2.600 69 S HA 0.605 5.075 4.470 0.000 0.000 0.265 69 S C 1.177 175.814 174.600 0.062 0.000 1.325 69 S CA 0.105 58.333 58.200 0.047 0.000 1.002 69 S CB 1.336 64.565 63.200 0.048 0.000 0.921 69 S HN 1.231 nan 8.310 nan 0.000 0.554 70 G N 0.188 109.026 108.800 0.064 0.000 2.588 70 G HA2 0.445 4.405 3.960 0.000 0.000 0.281 70 G HA3 0.445 4.405 3.960 0.000 0.000 0.281 70 G C -0.799 174.180 174.900 0.132 0.000 1.236 70 G CA -0.532 44.620 45.100 0.087 0.000 0.969 70 G HN 0.570 nan 8.290 nan 0.000 0.504 71 T N 0.941 115.615 114.554 0.200 0.000 2.801 71 T HA 0.550 4.900 4.350 0.000 0.000 0.306 71 T C 0.597 175.427 174.700 0.216 0.000 1.020 71 T CA -0.032 62.208 62.100 0.233 0.000 0.948 71 T CB 0.878 69.942 68.868 0.327 0.000 0.962 71 T HN 0.815 nan 8.240 nan 0.000 0.465 72 A N 4.094 127.012 122.820 0.162 0.000 2.498 72 A HA 0.595 4.916 4.320 0.000 0.000 0.239 72 A C -0.096 177.596 177.584 0.180 0.000 1.068 72 A CA -0.079 52.044 52.037 0.144 0.000 0.766 72 A CB -0.351 18.707 19.000 0.098 0.000 1.003 72 A HN 0.813 nan 8.150 nan 0.000 0.497 73 L N -0.765 120.562 121.223 0.173 0.000 2.720 73 L HA 1.007 5.347 4.340 0.000 0.000 0.261 73 L C -0.081 176.887 176.870 0.163 0.000 1.046 73 L CA -0.082 54.884 54.840 0.210 0.000 0.886 73 L CB 1.171 43.388 42.059 0.263 0.000 1.493 73 L HN 1.123 nan 8.230 nan 0.000 0.407 74 G N -1.340 107.574 108.800 0.190 0.000 2.698 74 G HA2 0.696 4.656 3.960 0.000 0.000 0.293 74 G HA3 0.696 4.656 3.960 0.000 0.000 0.293 74 G C -2.456 172.596 174.900 0.253 0.000 1.437 74 G CA -0.238 44.927 45.100 0.109 0.000 0.852 74 G HN 1.347 nan 8.290 nan 0.000 0.499 75 W N -0.432 120.892 121.300 0.040 0.000 3.074 75 W HA 0.805 5.466 4.660 0.002 0.000 0.332 75 W C -1.099 175.466 176.519 0.078 0.000 1.253 75 W CA -1.248 56.090 57.345 -0.012 0.000 1.180 75 W CB 1.032 30.391 29.460 -0.169 0.000 1.445 75 W HN 0.607 nan 8.180 nan 0.000 0.573 76 T N 1.687 116.409 114.554 0.281 0.000 2.893 76 T HA 0.635 4.985 4.350 0.000 0.000 0.291 76 T C -1.482 173.279 174.700 0.101 0.000 1.028 76 T CA -0.680 61.499 62.100 0.131 0.000 0.995 76 T CB 1.892 70.771 68.868 0.018 0.000 1.051 76 T HN 0.452 nan 8.240 nan 0.000 0.470 77 V N 2.001 121.880 119.914 -0.058 0.000 2.483 77 V HA 0.723 4.843 4.120 0.000 0.000 0.297 77 V C -0.007 175.685 176.094 -0.671 0.000 1.027 77 V CA -1.023 61.017 62.300 -0.433 0.000 0.855 77 V CB 1.482 32.797 31.823 -0.848 0.000 0.995 77 V HN 1.119 nan 8.190 nan 0.000 0.424 78 A N 4.004 126.538 122.820 -0.477 0.000 2.289 78 A HA 0.553 4.873 4.320 0.000 0.000 0.298 78 A C -0.478 176.840 177.584 -0.444 0.000 1.208 78 A CA -0.380 51.431 52.037 -0.377 0.000 0.845 78 A CB 0.176 19.100 19.000 -0.126 0.000 1.125 78 A HN 0.943 nan 8.150 nan 0.000 0.517 79 W N 2.799 124.016 121.300 -0.138 0.000 1.694 79 W HA 0.317 4.978 4.660 0.001 0.000 0.425 79 W C 0.773 177.300 176.519 0.014 0.000 0.615 79 W CA -0.044 57.111 57.345 -0.317 0.000 2.237 79 W CB 0.174 29.427 29.460 -0.345 0.000 1.478 79 W HN 0.582 nan 8.180 nan 0.000 0.427 80 K N 2.550 123.141 120.400 0.318 0.000 2.378 80 K HA 0.264 4.584 4.320 0.000 0.000 0.252 80 K C -0.419 176.387 176.600 0.344 0.000 0.931 80 K CA -0.513 55.965 56.287 0.318 0.000 0.794 80 K CB 1.096 33.677 32.500 0.134 0.000 1.181 80 K HN 0.199 nan 8.250 nan 0.000 0.425 81 N N 1.338 120.156 118.700 0.197 0.000 3.379 81 N HA 0.233 4.974 4.740 0.000 0.000 0.350 81 N C -0.137 175.299 175.510 -0.122 0.000 1.553 81 N CA -0.684 52.348 53.050 -0.030 0.000 0.712 81 N CB 0.083 38.429 38.487 -0.235 0.000 1.880 81 N HN 0.404 nan 8.380 nan 0.000 0.648 82 N N -1.226 117.269 118.700 -0.343 0.000 2.461 82 N HA 0.055 4.795 4.740 0.000 0.000 0.188 82 N C -0.065 175.093 175.510 -0.588 0.000 1.134 82 N CA 0.606 53.376 53.050 -0.467 0.000 0.878 82 N CB -0.017 38.145 38.487 -0.542 0.000 0.972 82 N HN 0.487 nan 8.380 nan 0.000 0.456 83 Y N -0.274 120.013 120.300 -0.023 0.000 2.535 83 Y HA 0.374 4.925 4.550 0.000 0.000 0.264 83 Y C 0.790 176.698 175.900 0.014 0.000 1.087 83 Y CA -0.229 57.865 58.100 -0.010 0.000 1.285 83 Y CB 0.621 39.065 38.460 -0.026 0.000 1.200 83 Y HN -0.205 nan 8.280 nan 0.000 0.514 84 R N 0.158 120.755 120.500 0.160 0.000 2.739 84 R HA 0.467 4.807 4.340 0.000 0.000 0.271 84 R C -1.838 174.554 176.300 0.152 0.000 1.010 84 R CA -0.693 55.504 56.100 0.162 0.000 0.897 84 R CB 1.284 31.722 30.300 0.230 0.000 1.236 84 R HN -0.122 nan 8.270 nan 0.000 0.466 85 N N 0.556 119.286 118.700 0.050 0.000 2.571 85 N HA 0.365 5.105 4.740 0.000 0.000 0.286 85 N C -1.212 174.164 175.510 -0.223 0.000 1.138 85 N CA -0.237 52.763 53.050 -0.084 0.000 0.859 85 N CB 2.039 40.383 38.487 -0.237 0.000 1.414 85 N HN 0.645 nan 8.380 nan 0.000 0.529 86 A N 2.151 124.936 122.820 -0.059 0.000 2.345 86 A HA 0.199 4.520 4.320 0.000 0.000 0.225 86 A C 0.002 177.611 177.584 0.041 0.000 1.243 86 A CA 0.033 52.042 52.037 -0.046 0.000 0.875 86 A CB -0.436 18.552 19.000 -0.018 0.000 0.929 86 A HN 0.775 nan 8.150 nan 0.000 0.502 87 H N 0.352 119.482 119.070 0.100 0.000 2.756 87 H HA -0.149 4.407 4.556 -0.000 0.000 0.315 87 H C 0.104 175.473 175.328 0.068 0.000 1.210 87 H CA 0.874 56.963 56.048 0.069 0.000 1.150 87 H CB -2.057 27.729 29.762 0.040 0.000 1.463 87 H HN 0.859 nan 8.280 nan 0.000 0.427 88 S N -1.645 114.178 115.700 0.204 0.000 2.596 88 S HA 0.921 5.392 4.470 0.000 0.000 0.270 88 S C -0.710 174.023 174.600 0.222 0.000 1.155 88 S CA -0.394 57.921 58.200 0.192 0.000 0.827 88 S CB 3.260 66.562 63.200 0.170 0.000 1.130 88 S HN 0.932 nan 8.310 nan 0.000 0.467 89 A N 0.739 123.640 122.820 0.136 0.000 2.549 89 A HA 0.849 5.169 4.320 0.000 0.000 0.297 89 A C -0.630 176.938 177.584 -0.027 0.000 1.061 89 A CA -0.721 51.294 52.037 -0.038 0.000 0.690 89 A CB 1.773 20.716 19.000 -0.095 0.000 1.287 89 A HN 0.841 nan 8.150 nan 0.000 0.402 90 T N 1.868 116.324 114.554 -0.163 0.000 2.829 90 T HA 0.695 5.045 4.350 0.000 0.000 0.280 90 T C -0.156 174.295 174.700 -0.414 0.000 0.999 90 T CA -0.015 61.893 62.100 -0.321 0.000 0.983 90 T CB 1.318 69.857 68.868 -0.549 0.000 0.968 90 T HN 1.049 nan 8.240 nan 0.000 0.446 91 T N 0.652 114.954 114.554 -0.420 0.000 2.807 91 T HA 0.598 4.948 4.350 0.000 0.000 0.279 91 T C -0.920 173.504 174.700 -0.459 0.000 0.993 91 T CA -0.841 61.078 62.100 -0.301 0.000 0.970 91 T CB 0.958 69.732 68.868 -0.156 0.000 0.950 91 T HN 0.525 nan 8.240 nan 0.000 0.441 92 W N 2.225 123.180 121.300 -0.575 0.000 2.429 92 W HA 0.553 5.210 4.660 -0.005 0.000 0.314 92 W C 0.096 176.294 176.519 -0.535 0.000 1.062 92 W CA -0.861 56.085 57.345 -0.665 0.000 1.211 92 W CB 2.124 30.653 29.460 -1.552 0.000 1.305 92 W HN 0.741 nan 8.180 nan 0.000 0.476 93 S N 2.548 118.197 115.700 -0.086 0.000 2.552 93 S HA 0.871 5.341 4.470 0.000 0.000 0.314 93 S C -0.177 174.438 174.600 0.025 0.000 1.099 93 S CA -0.050 58.129 58.200 -0.036 0.000 1.070 93 S CB 1.224 64.407 63.200 -0.028 0.000 0.998 93 S HN 0.733 nan 8.310 nan 0.000 0.474 94 G N 2.815 111.650 108.800 0.058 0.000 2.500 94 G HA2 0.570 4.530 3.960 0.000 0.000 0.299 94 G HA3 0.570 4.530 3.960 0.000 0.000 0.299 94 G C -2.098 172.880 174.900 0.130 0.000 1.242 94 G CA -0.720 44.445 45.100 0.108 0.000 0.859 94 G HN 0.892 nan 8.290 nan 0.000 0.481 95 Q N -1.180 118.710 119.800 0.149 0.000 2.345 95 Q HA 0.583 4.923 4.340 0.000 0.000 0.275 95 Q C -1.892 174.218 176.000 0.183 0.000 1.063 95 Q CA -1.047 54.852 55.803 0.161 0.000 0.819 95 Q CB 2.656 31.466 28.738 0.121 0.000 1.356 95 Q HN 0.716 nan 8.270 nan 0.000 0.418 96 Y N 1.808 122.154 120.300 0.077 0.000 2.316 96 Y HA 0.482 5.031 4.550 -0.003 0.000 0.331 96 Y C -1.263 174.694 175.900 0.094 0.000 1.083 96 Y CA -0.444 57.689 58.100 0.056 0.000 1.206 96 Y CB 1.238 39.717 38.460 0.031 0.000 1.195 96 Y HN 0.493 nan 8.280 nan 0.000 0.497 97 V N 7.414 127.022 119.914 -0.511 0.000 2.304 97 V HA 0.416 4.536 4.120 0.000 0.000 0.278 97 V C 0.586 176.304 176.094 -0.627 0.000 1.018 97 V CA -0.552 61.511 62.300 -0.394 0.000 0.814 97 V CB 0.768 32.508 31.823 -0.137 0.000 1.021 97 V HN 1.072 nan 8.190 nan 0.000 0.440 98 G N 2.716 111.161 108.800 -0.592 0.000 2.483 98 G HA2 0.623 4.584 3.960 0.000 0.000 0.248 98 G HA3 0.623 4.584 3.960 0.000 0.000 0.248 98 G C 0.324 175.173 174.900 -0.084 0.000 1.248 98 G CA 0.638 45.587 45.100 -0.251 0.000 0.838 98 G HN 1.242 nan 8.290 nan 0.000 0.566 99 G N -0.539 108.248 108.800 -0.022 0.000 2.367 99 G HA2 0.544 4.504 3.960 0.000 0.000 0.272 99 G HA3 0.544 4.504 3.960 0.000 0.000 0.272 99 G C 0.994 175.903 174.900 0.014 0.000 1.271 99 G CA 0.463 45.563 45.100 -0.000 0.000 0.893 99 G HN 1.374 nan 8.290 nan 0.000 0.485 100 A N -0.316 122.513 122.820 0.015 0.000 1.927 100 A HA 0.183 4.504 4.320 0.000 0.000 0.220 100 A C 1.093 178.690 177.584 0.023 0.000 1.185 100 A CA 2.758 54.806 52.037 0.019 0.000 0.639 100 A CB -0.732 18.279 19.000 0.018 0.000 0.820 100 A HN 1.503 nan 8.150 nan 0.000 0.451 101 E N -1.559 118.658 120.200 0.028 0.000 2.260 101 E HA 0.649 4.999 4.350 0.000 0.000 0.266 101 E C -0.645 175.986 176.600 0.052 0.000 0.887 101 E CA -0.439 55.987 56.400 0.042 0.000 0.777 101 E CB 1.484 31.215 29.700 0.053 0.000 1.205 101 E HN 0.337 nan 8.360 nan 0.000 0.414 102 A N 3.824 126.689 122.820 0.075 0.000 2.492 102 A HA 0.524 4.845 4.320 0.000 0.000 0.254 102 A C -0.494 177.266 177.584 0.293 0.000 1.091 102 A CA -0.386 51.723 52.037 0.120 0.000 0.768 102 A CB -0.074 19.080 19.000 0.257 0.000 1.028 102 A HN 0.644 nan 8.150 nan 0.000 0.498 103 R N 1.449 122.075 120.500 0.211 0.000 2.740 103 R HA 0.746 5.086 4.340 0.000 0.000 0.273 103 R C -1.482 174.924 176.300 0.176 0.000 0.998 103 R CA -0.788 55.518 56.100 0.345 0.000 0.900 103 R CB 0.389 30.834 30.300 0.243 0.000 1.223 103 R HN 0.401 nan 8.270 nan 0.000 0.466 104 I N 1.825 122.506 120.570 0.185 0.000 2.355 104 I HA 0.356 4.526 4.170 0.000 0.000 0.288 104 I C -0.542 175.778 176.117 0.339 0.000 0.999 104 I CA -0.664 60.729 61.300 0.155 0.000 1.163 104 I CB 1.458 39.436 38.000 -0.037 0.000 1.316 104 I HN 0.406 nan 8.210 nan 0.000 0.454 105 N N 5.375 124.228 118.700 0.256 0.000 2.425 105 N HA 0.423 5.163 4.740 0.000 0.000 0.268 105 N C -0.437 175.237 175.510 0.273 0.000 0.991 105 N CA -0.243 52.961 53.050 0.256 0.000 0.931 105 N CB 1.919 40.504 38.487 0.163 0.000 1.130 105 N HN 0.643 nan 8.380 nan 0.000 0.493 106 T N -0.992 113.774 114.554 0.353 0.000 2.916 106 T HA 0.457 4.807 4.350 0.000 0.000 0.292 106 T C -0.533 174.336 174.700 0.282 0.000 1.055 106 T CA -0.945 61.353 62.100 0.330 0.000 1.009 106 T CB 2.235 71.397 68.868 0.490 0.000 1.118 106 T HN 0.197 nan 8.240 nan 0.000 0.497 107 Q N 1.141 121.037 119.800 0.159 0.000 2.306 107 Q HA 0.468 4.808 4.340 0.000 0.000 0.265 107 Q C -0.922 175.074 176.000 -0.008 0.000 1.022 107 Q CA -0.834 54.992 55.803 0.039 0.000 0.853 107 Q CB 2.545 31.257 28.738 -0.044 0.000 1.327 107 Q HN 0.888 nan 8.270 nan 0.000 0.449 108 W N 1.625 122.819 121.300 -0.176 0.000 2.992 108 W HA 0.747 5.405 4.660 -0.003 0.000 0.342 108 W C -1.990 174.334 176.519 -0.325 0.000 1.176 108 W CA -1.066 56.025 57.345 -0.425 0.000 1.118 108 W CB 0.854 29.801 29.460 -0.855 0.000 1.457 108 W HN 0.413 nan 8.180 nan 0.000 0.573 109 L N 3.203 124.458 121.223 0.054 0.000 2.439 109 L HA 0.345 4.685 4.340 0.000 0.000 0.270 109 L C -1.097 175.834 176.870 0.102 0.000 0.972 109 L CA -0.935 53.931 54.840 0.043 0.000 0.836 109 L CB 1.943 43.963 42.059 -0.064 0.000 1.255 109 L HN 0.254 nan 8.230 nan 0.000 0.404 110 L N 3.238 124.597 121.223 0.227 0.000 2.276 110 L HA 0.565 4.905 4.340 0.000 0.000 0.286 110 L C -0.266 176.639 176.870 0.057 0.000 1.024 110 L CA 0.298 55.200 54.840 0.103 0.000 0.826 110 L CB 1.519 43.634 42.059 0.094 0.000 1.211 110 L HN 0.448 nan 8.230 nan 0.000 0.422 111 T N 3.520 118.090 114.554 0.026 0.000 2.795 111 T HA 0.522 4.872 4.350 0.000 0.000 0.282 111 T C -0.060 174.655 174.700 0.025 0.000 0.980 111 T CA -0.261 61.846 62.100 0.011 0.000 1.012 111 T CB 1.018 69.884 68.868 -0.003 0.000 0.936 111 T HN 0.669 nan 8.240 nan 0.000 0.457 112 S N 1.390 117.093 115.700 0.005 0.000 2.565 112 S HA 0.624 5.094 4.470 0.000 0.000 0.290 112 S C 0.693 175.294 174.600 0.002 0.000 1.150 112 S CA -0.820 57.389 58.200 0.015 0.000 1.058 112 S CB 1.310 64.506 63.200 -0.007 0.000 1.032 112 S HN 0.893 nan 8.310 nan 0.000 0.510 113 G N 2.071 110.883 108.800 0.020 0.000 2.334 113 G HA2 0.428 4.388 3.960 0.000 0.000 0.261 113 G HA3 0.428 4.388 3.960 0.000 0.000 0.261 113 G C 0.086 174.964 174.900 -0.037 0.000 1.257 113 G CA -0.120 44.973 45.100 -0.012 0.000 0.935 113 G HN 0.664 nan 8.290 nan 0.000 0.480 114 T N -0.344 114.181 114.554 -0.049 0.000 2.906 114 T HA 0.716 5.066 4.350 0.000 0.000 0.295 114 T C 0.592 175.262 174.700 -0.050 0.000 1.075 114 T CA -0.095 61.968 62.100 -0.063 0.000 1.005 114 T CB 1.614 70.424 68.868 -0.096 0.000 1.136 114 T HN 0.756 nan 8.240 nan 0.000 0.498 115 T N 0.307 114.834 114.554 -0.046 0.000 2.726 115 T HA 0.295 4.645 4.350 0.000 0.000 0.294 115 T C 1.000 175.691 174.700 -0.015 0.000 1.013 115 T CA -0.395 61.689 62.100 -0.026 0.000 0.996 115 T CB 0.263 69.121 68.868 -0.016 0.000 1.016 115 T HN 0.607 nan 8.240 nan 0.000 0.529 116 E N 0.442 120.643 120.200 0.002 0.000 2.204 116 E HA 0.014 4.364 4.350 0.000 0.000 0.194 116 E C 2.274 178.903 176.600 0.048 0.000 0.989 116 E CA 1.287 57.699 56.400 0.020 0.000 0.824 116 E CB -0.981 28.731 29.700 0.020 0.000 0.756 116 E HN 0.798 nan 8.360 nan 0.000 0.477 117 A N 0.784 123.634 122.820 0.050 0.000 2.066 117 A HA -0.059 4.261 4.320 0.000 0.000 0.218 117 A C 1.605 179.271 177.584 0.137 0.000 1.157 117 A CA 0.840 52.936 52.037 0.099 0.000 0.670 117 A CB -0.047 19.001 19.000 0.079 0.000 0.804 117 A HN 0.098 nan 8.150 nan 0.000 0.453 118 N N -0.666 118.039 118.700 0.008 0.000 2.187 118 N HA 0.206 4.946 4.740 0.000 0.000 0.212 118 N C 1.468 176.819 175.510 -0.264 0.000 1.152 118 N CA 0.729 53.666 53.050 -0.188 0.000 0.872 118 N CB 0.425 38.802 38.487 -0.183 0.000 1.025 118 N HN 0.399 nan 8.380 nan 0.000 0.514 119 A N 1.815 124.596 122.820 -0.065 0.000 1.948 119 A HA -0.157 4.164 4.320 0.000 0.000 0.220 119 A C 1.986 179.554 177.584 -0.026 0.000 1.177 119 A CA 1.070 53.085 52.037 -0.037 0.000 0.636 119 A CB -1.053 17.965 19.000 0.030 0.000 0.815 119 A HN 0.665 nan 8.150 nan 0.000 0.449 120 W N 1.246 122.542 121.300 -0.007 0.000 2.350 120 W HA -0.174 4.485 4.660 -0.002 0.000 0.289 120 W C 0.813 177.327 176.519 -0.009 0.000 1.215 120 W CA 1.289 58.628 57.345 -0.009 0.000 1.236 120 W CB -0.541 28.914 29.460 -0.009 0.000 1.130 120 W HN 0.499 nan 8.180 nan 0.000 0.541 121 K N 1.280 121.264 120.400 -0.694 0.000 2.699 121 K HA 0.286 4.606 4.320 0.000 0.000 0.210 121 K C 1.181 177.569 176.600 -0.353 0.000 1.076 121 K CA 0.507 56.401 56.287 -0.655 0.000 1.109 121 K CB 0.029 31.738 32.500 -1.319 0.000 0.862 121 K HN -0.038 nan 8.250 nan 0.000 0.470 122 S N -0.518 115.057 115.700 -0.208 0.000 2.461 122 S HA -0.019 4.451 4.470 0.000 0.000 0.228 122 S C 0.555 175.112 174.600 -0.072 0.000 1.005 122 S CA 0.088 58.212 58.200 -0.127 0.000 0.942 122 S CB -0.126 63.026 63.200 -0.081 0.000 0.776 122 S HN 0.238 nan 8.310 nan 0.000 0.514 123 T N 2.372 116.894 114.554 -0.053 0.000 2.840 123 T HA 0.580 4.930 4.350 0.000 0.000 0.287 123 T C -0.624 174.065 174.700 -0.018 0.000 0.991 123 T CA -0.593 61.493 62.100 -0.022 0.000 0.964 123 T CB 1.478 70.333 68.868 -0.021 0.000 0.954 123 T HN 0.154 nan 8.240 nan 0.000 0.438 124 L N 2.726 123.962 121.223 0.022 0.000 2.379 124 L HA 0.789 5.129 4.340 0.000 0.000 0.269 124 L C -0.135 176.665 176.870 -0.116 0.000 1.084 124 L CA -0.969 53.883 54.840 0.021 0.000 0.802 124 L CB 1.451 43.621 42.059 0.184 0.000 1.175 124 L HN 0.314 nan 8.230 nan 0.000 0.448 125 V N 1.433 121.133 119.914 -0.356 0.000 2.656 125 V HA 0.951 5.071 4.120 0.000 0.000 0.307 125 V C -0.156 175.257 176.094 -1.135 0.000 1.051 125 V CA 0.195 62.096 62.300 -0.665 0.000 0.893 125 V CB 1.594 33.202 31.823 -0.358 0.000 0.999 125 V HN 0.880 nan 8.190 nan 0.000 0.426 126 G N 4.484 112.120 108.800 -1.940 0.000 2.731 126 G HA2 0.726 4.686 3.960 0.000 0.000 0.309 126 G HA3 0.726 4.686 3.960 0.000 0.000 0.309 126 G C -1.415 172.842 174.900 -1.071 0.000 1.273 126 G CA -0.077 44.148 45.100 -1.458 0.000 0.798 126 G HN 1.343 nan 8.290 nan 0.000 0.509 127 H N -1.950 116.895 119.070 -0.376 0.000 3.008 127 H HA 0.846 5.401 4.556 -0.001 0.000 0.354 127 H C -1.950 173.604 175.328 0.376 0.000 1.252 127 H CA -0.930 55.137 56.048 0.032 0.000 1.117 127 H CB 2.959 32.720 29.762 -0.002 0.000 1.857 127 H HN 0.451 nan 8.280 nan 0.000 0.547 128 D N 0.085 120.754 120.400 0.448 0.000 2.886 128 D HA 0.275 4.915 4.640 0.000 0.000 0.216 128 D C -1.164 175.264 176.300 0.213 0.000 1.256 128 D CA -0.389 53.782 54.000 0.286 0.000 0.844 128 D CB 2.837 43.875 40.800 0.397 0.000 1.669 128 D HN 0.677 nan 8.370 nan 0.000 0.513 129 T N 2.447 117.026 114.554 0.042 0.000 2.779 129 T HA 0.539 4.889 4.350 0.000 0.000 0.280 129 T C -0.304 174.374 174.700 -0.038 0.000 0.987 129 T CA -0.391 61.779 62.100 0.117 0.000 0.966 129 T CB 0.351 69.312 68.868 0.155 0.000 0.933 129 T HN 0.071 nan 8.240 nan 0.000 0.442 130 F N 2.200 122.347 119.950 0.328 0.000 2.422 130 F HA 0.652 5.179 4.527 0.000 0.000 0.333 130 F C 1.160 177.272 175.800 0.520 0.000 1.095 130 F CA -0.764 57.484 58.000 0.412 0.000 1.038 130 F CB 1.724 40.968 39.000 0.406 0.000 1.156 130 F HN 0.555 nan 8.300 nan 0.000 0.483 131 T N -1.924 113.046 114.554 0.694 0.000 2.887 131 T HA 0.418 4.768 4.350 0.000 0.000 0.292 131 T C 0.177 175.067 174.700 0.318 0.000 1.087 131 T CA -1.061 61.375 62.100 0.561 0.000 1.009 131 T CB 2.014 71.062 68.868 0.301 0.000 1.203 131 T HN 0.582 nan 8.240 nan 0.000 0.518 132 K N 0.187 120.523 120.400 -0.106 0.000 2.444 132 K HA 0.313 4.634 4.320 0.000 0.000 0.193 132 K C 0.337 176.959 176.600 0.037 0.000 1.024 132 K CA 0.022 56.103 56.287 -0.344 0.000 1.077 132 K CB 0.111 32.238 32.500 -0.623 0.000 0.833 132 K HN 0.357 nan 8.250 nan 0.000 0.517 133 V N 0.000 119.980 119.914 0.111 0.000 2.409 133 V HA 0.000 4.120 4.120 0.000 0.000 0.244 133 V CA 0.000 62.328 62.300 0.046 0.000 1.235 133 V CB 0.000 31.831 31.823 0.013 0.000 1.184 133 V HN 0.000 nan 8.190 nan 0.000 0.556