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 1uiz_1_D DATA FIRST_RESID 0 DATA SEQUENCE MPVFTIRTNV CRDSVPDTLL SDLTKQLAKA TGKPAEYIAI HIVPDQIMSF DATA SEQUENCE GDSTDPCAVC SLCSIGKIGG PQNKSYTKLL CDILTKQLNI PANRVYINYY DATA SEQUENCE DLNAANVGWN GSTFA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.178 176.300 -0.203 0.000 1.140 0 M CA 0.000 55.072 55.300 -0.380 0.000 0.988 0 M CB 0.000 32.145 32.600 -0.758 0.000 1.302 1 P HA 0.461 nan 4.420 nan 0.000 0.272 1 P C -0.860 176.459 177.300 0.032 0.000 1.230 1 P CA -0.227 62.858 63.100 -0.025 0.000 0.788 1 P CB 1.313 32.995 31.700 -0.030 0.000 0.949 2 V N 2.726 122.683 119.914 0.072 0.000 2.686 2 V HA 0.429 4.550 4.120 0.002 0.000 0.306 2 V C -0.801 175.392 176.094 0.165 0.000 1.065 2 V CA -0.432 61.932 62.300 0.107 0.000 0.894 2 V CB 1.699 33.572 31.823 0.084 0.000 1.004 2 V HN 0.536 nan 8.190 nan 0.000 0.424 3 F N 4.254 124.220 119.950 0.027 0.000 2.536 3 F HA 0.768 5.296 4.527 0.002 0.000 0.322 3 F C -0.020 175.803 175.800 0.037 0.000 1.144 3 F CA -0.137 57.869 58.000 0.012 0.000 0.924 3 F CB 1.961 40.954 39.000 -0.011 0.000 1.181 3 F HN 0.593 nan 8.300 nan 0.000 0.438 4 T N 4.973 119.054 114.554 -0.787 0.000 2.887 4 T HA 0.769 5.121 4.350 0.002 0.000 0.288 4 T C -0.830 173.366 174.700 -0.839 0.000 1.021 4 T CA -0.688 61.051 62.100 -0.602 0.000 1.000 4 T CB 1.501 70.213 68.868 -0.260 0.000 1.034 4 T HN 0.520 nan 8.240 nan 0.000 0.467 5 I N 2.259 122.521 120.570 -0.514 0.000 2.389 5 I HA 0.479 4.650 4.170 0.002 0.000 0.288 5 I C 0.004 175.982 176.117 -0.232 0.000 0.999 5 I CA -0.969 60.137 61.300 -0.322 0.000 1.129 5 I CB 1.843 39.767 38.000 -0.127 0.000 1.288 5 I HN 0.526 nan 8.210 nan 0.000 0.444 6 R N 3.731 124.128 120.500 -0.171 0.000 2.337 6 R HA 0.584 4.925 4.340 0.002 0.000 0.319 6 R C -0.513 175.750 176.300 -0.060 0.000 0.954 6 R CA -0.399 55.624 56.100 -0.129 0.000 0.840 6 R CB 2.053 32.285 30.300 -0.113 0.000 1.164 6 R HN 0.570 nan 8.270 nan 0.000 0.472 7 T N 0.253 114.778 114.554 -0.047 0.000 2.883 7 T HA 0.186 4.537 4.350 0.002 0.000 0.296 7 T C 0.280 174.973 174.700 -0.011 0.000 1.117 7 T CA -0.839 61.251 62.100 -0.016 0.000 1.006 7 T CB 1.085 69.946 68.868 -0.011 0.000 1.191 7 T HN 0.659 nan 8.240 nan 0.000 0.508 8 N N 1.448 120.149 118.700 0.002 0.000 2.422 8 N HA 0.072 4.813 4.740 0.002 0.000 0.181 8 N C 0.592 176.102 175.510 -0.000 0.000 1.080 8 N CA 0.026 53.077 53.050 0.002 0.000 0.893 8 N CB -0.566 37.928 38.487 0.010 0.000 0.973 8 N HN 0.324 nan 8.380 nan 0.000 0.456 9 V N 1.390 121.303 119.914 -0.002 0.000 2.928 9 V HA -0.119 4.002 4.120 0.002 0.000 0.307 9 V C 0.670 176.764 176.094 -0.001 0.000 1.105 9 V CA -0.518 61.781 62.300 -0.002 0.000 1.223 9 V CB 0.083 31.906 31.823 -0.002 0.000 0.930 9 V HN 0.369 nan 8.190 nan 0.000 0.499 10 C N 6.380 125.680 119.300 0.001 0.000 2.601 10 C HA 0.207 4.668 4.460 0.002 0.000 0.409 10 C C 2.161 177.154 174.990 0.005 0.000 1.293 10 C CA -0.697 58.323 59.018 0.003 0.000 2.101 10 C CB 0.342 28.084 27.740 0.003 0.000 2.639 10 C HN 1.054 nan 8.230 nan 0.000 0.592 11 R N 1.608 122.112 120.500 0.006 0.000 2.153 11 R HA -0.233 4.108 4.340 0.002 0.000 0.252 11 R C 0.852 177.158 176.300 0.011 0.000 1.158 11 R CA 2.579 58.685 56.100 0.010 0.000 0.975 11 R CB -0.802 29.505 30.300 0.011 0.000 0.871 11 R HN 0.764 nan 8.270 nan 0.000 0.450 12 D N 0.351 120.756 120.400 0.009 0.000 2.350 12 D HA -0.001 4.640 4.640 0.002 0.000 0.216 12 D C 0.689 176.994 176.300 0.009 0.000 0.968 12 D CA 0.915 54.920 54.000 0.009 0.000 0.894 12 D CB 0.201 41.005 40.800 0.007 0.000 0.909 12 D HN 0.291 nan 8.370 nan 0.000 0.520 13 S N -0.711 114.994 115.700 0.008 0.000 2.556 13 S HA 0.112 4.583 4.470 0.002 0.000 0.216 13 S C 0.307 174.914 174.600 0.012 0.000 0.970 13 S CA -0.304 57.901 58.200 0.008 0.000 0.912 13 S CB 0.915 64.118 63.200 0.005 0.000 0.790 13 S HN -0.025 nan 8.310 nan 0.000 0.504 14 V N 4.684 124.606 119.914 0.014 0.000 2.370 14 V HA 0.190 4.311 4.120 0.002 0.000 0.257 14 V C -2.326 173.780 176.094 0.021 0.000 1.064 14 V CA -1.875 60.437 62.300 0.020 0.000 0.975 14 V CB -0.273 31.564 31.823 0.023 0.000 1.067 14 V HN 0.150 nan 8.190 nan 0.000 0.485 15 P HA 0.002 nan 4.420 nan 0.000 0.264 15 P C 0.606 177.920 177.300 0.024 0.000 1.183 15 P CA 0.015 63.127 63.100 0.020 0.000 0.763 15 P CB 0.430 32.143 31.700 0.021 0.000 0.807 16 D N 1.371 121.783 120.400 0.020 0.000 2.371 16 D HA -0.104 4.538 4.640 0.002 0.000 0.234 16 D C 0.947 177.261 176.300 0.023 0.000 1.049 16 D CA 0.932 54.944 54.000 0.022 0.000 0.907 16 D CB -0.509 40.301 40.800 0.017 0.000 0.891 16 D HN 0.416 nan 8.370 nan 0.000 0.531 17 T N -2.601 111.967 114.554 0.023 0.000 3.042 17 T HA 0.083 4.434 4.350 0.002 0.000 0.245 17 T C 2.207 176.925 174.700 0.030 0.000 1.029 17 T CA -0.179 61.934 62.100 0.023 0.000 1.120 17 T CB -0.496 68.383 68.868 0.018 0.000 0.917 17 T HN 0.075 nan 8.240 nan 0.000 0.467 18 L N 0.364 121.608 121.223 0.036 0.000 2.077 18 L HA -0.216 4.125 4.340 0.002 0.000 0.231 18 L C 2.599 179.504 176.870 0.059 0.000 1.100 18 L CA 1.757 56.626 54.840 0.049 0.000 0.819 18 L CB -0.787 41.308 42.059 0.060 0.000 0.913 18 L HN 0.291 nan 8.230 nan 0.000 0.446 19 L N -0.626 120.633 121.223 0.060 0.000 1.956 19 L HA -0.267 4.074 4.340 0.002 0.000 0.216 19 L C 2.733 179.633 176.870 0.051 0.000 1.073 19 L CA 2.060 56.939 54.840 0.065 0.000 0.762 19 L CB -1.299 40.794 42.059 0.057 0.000 0.889 19 L HN 0.174 nan 8.230 nan 0.000 0.433 20 S N -1.076 114.646 115.700 0.037 0.000 2.382 20 S HA -0.198 4.274 4.470 0.002 0.000 0.228 20 S C 1.739 176.352 174.600 0.023 0.000 1.027 20 S CA 1.085 59.301 58.200 0.027 0.000 0.991 20 S CB -0.291 62.921 63.200 0.020 0.000 0.823 20 S HN 0.481 nan 8.310 nan 0.000 0.469 21 D N 1.202 121.616 120.400 0.024 0.000 2.087 21 D HA -0.096 4.545 4.640 0.002 0.000 0.192 21 D C 1.832 178.137 176.300 0.009 0.000 0.993 21 D CA 1.118 55.128 54.000 0.017 0.000 0.828 21 D CB -0.101 40.711 40.800 0.020 0.000 0.968 21 D HN 0.309 nan 8.370 nan 0.000 0.448 22 L N 0.325 121.560 121.223 0.019 0.000 2.275 22 L HA -0.107 4.234 4.340 0.002 0.000 0.215 22 L C 2.585 179.450 176.870 -0.008 0.000 1.119 22 L CA 0.762 55.598 54.840 -0.007 0.000 0.790 22 L CB -0.265 41.828 42.059 0.055 0.000 0.919 22 L HN 0.004 nan 8.230 nan 0.000 0.443 23 T N -0.804 113.763 114.554 0.021 0.000 2.770 23 T HA -0.182 4.169 4.350 0.002 0.000 0.263 23 T C 1.935 176.638 174.700 0.006 0.000 1.039 23 T CA 1.153 63.265 62.100 0.020 0.000 1.142 23 T CB 0.004 68.889 68.868 0.028 0.000 0.868 23 T HN 0.199 nan 8.240 nan 0.000 0.435 24 K N 0.531 120.934 120.400 0.005 0.000 2.057 24 K HA -0.119 4.202 4.320 0.002 0.000 0.207 24 K C 2.517 179.117 176.600 -0.002 0.000 1.049 24 K CA 1.058 57.346 56.287 0.003 0.000 0.931 24 K CB 0.050 32.553 32.500 0.004 0.000 0.714 24 K HN 0.120 nan 8.250 nan 0.000 0.440 25 Q N 0.598 120.391 119.800 -0.011 0.000 2.016 25 Q HA -0.106 4.235 4.340 0.002 0.000 0.200 25 Q C 2.299 178.290 176.000 -0.015 0.000 0.978 25 Q CA 1.307 57.100 55.803 -0.015 0.000 0.833 25 Q CB -0.342 28.377 28.738 -0.031 0.000 0.895 25 Q HN 0.364 nan 8.270 nan 0.000 0.427 26 L N 0.395 121.591 121.223 -0.045 0.000 2.079 26 L HA -0.213 4.128 4.340 0.002 0.000 0.210 26 L C 2.468 179.333 176.870 -0.008 0.000 1.081 26 L CA 1.076 55.884 54.840 -0.053 0.000 0.752 26 L CB -0.718 41.278 42.059 -0.106 0.000 0.896 26 L HN 0.150 nan 8.230 nan 0.000 0.433 27 A N 0.365 123.184 122.820 -0.002 0.000 1.873 27 A HA -0.279 4.042 4.320 0.002 0.000 0.218 27 A C 2.317 179.914 177.584 0.022 0.000 1.193 27 A CA 2.147 54.191 52.037 0.011 0.000 0.629 27 A CB -0.434 18.573 19.000 0.011 0.000 0.826 27 A HN 0.352 nan 8.150 nan 0.000 0.447 28 K N -0.556 119.856 120.400 0.021 0.000 1.973 28 K HA -0.037 4.284 4.320 0.002 0.000 0.212 28 K C 2.432 179.059 176.600 0.045 0.000 1.047 28 K CA 1.120 57.422 56.287 0.025 0.000 0.937 28 K CB -0.521 31.989 32.500 0.016 0.000 0.721 28 K HN 0.426 nan 8.250 nan 0.000 0.440 29 A N 1.454 124.315 122.820 0.069 0.000 1.873 29 A HA -0.285 4.036 4.320 0.002 0.000 0.219 29 A C 2.335 180.046 177.584 0.213 0.000 1.269 29 A CA 3.227 55.350 52.037 0.144 0.000 0.671 29 A CB -1.677 17.469 19.000 0.243 0.000 0.842 29 A HN 0.591 nan 8.150 nan 0.000 0.460 30 T N -3.474 111.212 114.554 0.220 0.000 3.118 30 T HA 0.360 4.711 4.350 0.002 0.000 0.260 30 T C 1.429 176.180 174.700 0.085 0.000 1.139 30 T CA 1.116 63.328 62.100 0.188 0.000 1.085 30 T CB -0.486 68.409 68.868 0.045 0.000 0.934 30 T HN 2.020 nan 8.240 nan 0.000 0.518 31 G N 1.462 110.296 108.800 0.057 0.000 2.249 31 G HA2 -0.265 3.696 3.960 0.002 0.000 0.273 31 G HA3 -0.265 3.696 3.960 0.002 0.000 0.273 31 G C -0.149 174.762 174.900 0.018 0.000 1.036 31 G CA 0.306 45.424 45.100 0.031 0.000 0.824 31 G HN 0.655 nan 8.290 nan 0.000 0.504 32 K N 0.050 120.459 120.400 0.015 0.000 2.203 32 K HA 0.437 4.758 4.320 0.002 0.000 0.251 32 K C -2.484 174.136 176.600 0.032 0.000 0.944 32 K CA -2.222 54.068 56.287 0.005 0.000 0.829 32 K CB 1.772 34.258 32.500 -0.023 0.000 1.125 32 K HN -0.104 nan 8.250 nan 0.000 0.430 33 P HA -0.145 nan 4.420 nan 0.000 0.259 33 P C -0.024 177.319 177.300 0.072 0.000 1.163 33 P CA 0.422 63.586 63.100 0.106 0.000 0.760 33 P CB 0.570 32.429 31.700 0.265 0.000 0.762 34 A N 4.660 127.497 122.820 0.028 0.000 2.019 34 A HA -0.221 4.100 4.320 0.002 0.000 0.219 34 A C 1.900 179.471 177.584 -0.022 0.000 1.164 34 A CA 1.768 53.809 52.037 0.007 0.000 0.644 34 A CB -0.851 18.150 19.000 0.001 0.000 0.805 34 A HN 0.711 nan 8.150 nan 0.000 0.449 35 E N -1.969 118.183 120.200 -0.079 0.000 2.208 35 E HA -0.168 4.183 4.350 0.002 0.000 0.193 35 E C 0.922 177.345 176.600 -0.294 0.000 0.988 35 E CA 0.969 57.247 56.400 -0.203 0.000 0.828 35 E CB -0.399 29.107 29.700 -0.324 0.000 0.763 35 E HN 0.674 nan 8.360 nan 0.000 0.478 36 Y N 1.017 121.276 120.300 -0.068 0.000 2.470 36 Y HA 0.345 4.896 4.550 0.002 0.000 0.284 36 Y C 0.368 176.214 175.900 -0.090 0.000 1.188 36 Y CA -0.173 57.854 58.100 -0.122 0.000 1.269 36 Y CB 0.322 38.667 38.460 -0.192 0.000 1.094 36 Y HN -0.018 nan 8.280 nan 0.000 0.518 37 I N 0.524 121.130 120.570 0.061 0.000 2.377 37 I HA 0.566 4.737 4.170 0.002 0.000 0.293 37 I C -0.146 176.007 176.117 0.059 0.000 0.987 37 I CA -0.926 60.406 61.300 0.054 0.000 1.185 37 I CB 1.428 39.453 38.000 0.043 0.000 1.341 37 I HN -0.070 nan 8.210 nan 0.000 0.455 38 A N 7.104 129.971 122.820 0.078 0.000 2.343 38 A HA 0.840 5.161 4.320 0.002 0.000 0.316 38 A C -0.980 176.672 177.584 0.113 0.000 1.104 38 A CA -0.411 51.676 52.037 0.083 0.000 0.768 38 A CB 0.971 20.019 19.000 0.080 0.000 1.213 38 A HN 0.539 nan 8.150 nan 0.000 0.456 39 I N 1.443 122.084 120.570 0.118 0.000 2.474 39 I HA 0.372 4.543 4.170 0.002 0.000 0.294 39 I C -0.003 176.212 176.117 0.163 0.000 1.005 39 I CA 0.017 61.416 61.300 0.165 0.000 1.113 39 I CB 1.807 39.916 38.000 0.182 0.000 1.289 39 I HN 0.778 nan 8.210 nan 0.000 0.436 40 H N 6.370 125.446 119.070 0.009 0.000 2.727 40 H HA 0.609 5.165 4.556 0.001 0.000 0.330 40 H C -1.306 173.994 175.328 -0.047 0.000 0.986 40 H CA -0.734 55.302 56.048 -0.020 0.000 1.251 40 H CB 1.214 30.953 29.762 -0.039 0.000 1.493 40 H HN 0.435 nan 8.280 nan 0.000 0.515 41 I N 6.378 127.026 120.570 0.131 0.000 2.362 41 I HA 0.180 4.352 4.170 0.002 0.000 0.289 41 I C -0.591 175.476 176.117 -0.082 0.000 0.994 41 I CA -0.955 60.331 61.300 -0.022 0.000 1.158 41 I CB 1.849 39.874 38.000 0.043 0.000 1.315 41 I HN 0.335 nan 8.210 nan 0.000 0.451 42 V N 8.401 128.202 119.914 -0.188 0.000 2.289 42 V HA 0.332 4.453 4.120 0.002 0.000 0.272 42 V C -2.086 173.960 176.094 -0.079 0.000 1.026 42 V CA -1.207 61.001 62.300 -0.154 0.000 0.807 42 V CB 0.855 32.525 31.823 -0.256 0.000 1.044 42 V HN 0.586 nan 8.190 nan 0.000 0.443 43 P HA 0.425 nan 4.420 nan 0.000 0.325 43 P C -0.333 176.959 177.300 -0.012 0.000 1.298 43 P CA -0.161 62.928 63.100 -0.018 0.000 0.771 43 P CB 1.010 32.708 31.700 -0.005 0.000 1.389 44 D N -3.612 116.785 120.400 -0.005 0.000 3.059 44 D HA -0.140 4.501 4.640 0.002 0.000 0.222 44 D C 0.089 176.387 176.300 -0.004 0.000 1.185 44 D CA 1.108 55.107 54.000 -0.002 0.000 0.904 44 D CB -1.137 39.664 40.800 0.002 0.000 1.122 44 D HN 0.401 nan 8.370 nan 0.000 0.410 45 Q N -0.164 119.631 119.800 -0.008 0.000 2.394 45 Q HA 0.353 4.694 4.340 0.002 0.000 0.248 45 Q C 0.997 176.995 176.000 -0.003 0.000 0.992 45 Q CA -0.033 55.764 55.803 -0.009 0.000 0.888 45 Q CB 0.824 29.551 28.738 -0.019 0.000 1.257 45 Q HN 0.376 nan 8.270 nan 0.000 0.462 46 I N 4.179 124.747 120.570 -0.002 0.000 2.278 46 I HA 0.169 4.340 4.170 0.002 0.000 0.296 46 I C 0.215 176.333 176.117 0.002 0.000 1.121 46 I CA 0.073 61.374 61.300 0.001 0.000 1.267 46 I CB -0.286 37.714 38.000 -0.001 0.000 1.447 46 I HN 0.350 nan 8.210 nan 0.000 0.509 47 M N 4.019 123.624 119.600 0.008 0.000 2.569 47 M HA 0.692 5.173 4.480 0.002 0.000 0.279 47 M C -0.968 175.348 176.300 0.028 0.000 1.253 47 M CA -0.639 54.669 55.300 0.013 0.000 0.867 47 M CB 2.496 35.106 32.600 0.017 0.000 1.727 47 M HN 0.283 nan 8.290 nan 0.000 0.467 48 S N 0.603 116.318 115.700 0.025 0.000 2.599 48 S HA 0.902 5.374 4.470 0.002 0.000 0.287 48 S C -1.450 173.192 174.600 0.070 0.000 1.105 48 S CA -0.634 57.595 58.200 0.048 0.000 0.899 48 S CB 2.525 65.739 63.200 0.023 0.000 1.100 48 S HN 0.698 nan 8.310 nan 0.000 0.482 49 F N 0.728 120.652 119.950 -0.043 0.000 2.573 49 F HA 0.617 5.145 4.527 0.001 0.000 0.316 49 F C 0.816 176.584 175.800 -0.053 0.000 1.148 49 F CA 0.161 58.120 58.000 -0.069 0.000 0.940 49 F CB 1.514 40.444 39.000 -0.116 0.000 1.214 49 F HN 1.201 nan 8.300 nan 0.000 0.448 50 G N 3.786 112.701 108.800 0.191 0.000 2.258 50 G HA2 -0.322 3.640 3.960 0.002 0.000 0.274 50 G HA3 -0.322 3.640 3.960 0.002 0.000 0.274 50 G C 0.436 175.387 174.900 0.084 0.000 1.021 50 G CA 0.734 45.926 45.100 0.154 0.000 0.798 50 G HN 1.041 nan 8.290 nan 0.000 0.507 51 D N -1.773 118.660 120.400 0.055 0.000 3.051 51 D HA -0.156 4.486 4.640 0.002 0.000 0.218 51 D C 0.242 176.567 176.300 0.040 0.000 1.129 51 D CA 1.949 55.970 54.000 0.035 0.000 0.868 51 D CB -1.343 39.473 40.800 0.025 0.000 1.100 51 D HN 1.178 nan 8.370 nan 0.000 0.429 52 S N -1.216 114.520 115.700 0.061 0.000 2.521 52 S HA 0.574 5.045 4.470 0.002 0.000 0.295 52 S C 0.986 175.616 174.600 0.049 0.000 1.098 52 S CA 0.272 58.500 58.200 0.046 0.000 0.999 52 S CB 1.486 64.710 63.200 0.041 0.000 1.034 52 S HN 0.150 nan 8.310 nan 0.000 0.483 53 T N 0.831 115.403 114.554 0.030 0.000 3.235 53 T HA 0.244 4.595 4.350 0.002 0.000 0.251 53 T C -0.016 174.695 174.700 0.019 0.000 1.060 53 T CA -0.349 61.767 62.100 0.027 0.000 0.949 53 T CB -0.544 68.334 68.868 0.017 0.000 1.020 53 T HN 0.470 nan 8.240 nan 0.000 0.564 54 D N 2.839 123.248 120.400 0.014 0.000 2.360 54 D HA 0.269 4.910 4.640 0.002 0.000 0.242 54 D C -2.470 173.826 176.300 -0.007 0.000 1.184 54 D CA -1.734 52.264 54.000 -0.002 0.000 0.930 54 D CB 0.225 41.017 40.800 -0.015 0.000 1.161 54 D HN 0.059 nan 8.370 nan 0.000 0.447 55 P HA -0.030 nan 4.420 nan 0.000 0.257 55 P C -0.549 176.722 177.300 -0.048 0.000 1.162 55 P CA 0.242 63.328 63.100 -0.024 0.000 0.762 55 P CB 0.067 31.751 31.700 -0.028 0.000 0.753 56 C N 2.025 121.311 119.300 -0.023 0.000 3.336 56 C HA 0.964 5.425 4.460 0.002 0.000 0.339 56 C C -1.185 173.816 174.990 0.017 0.000 1.468 56 C CA -0.863 58.134 59.018 -0.035 0.000 1.287 56 C CB 1.249 29.032 27.740 0.071 0.000 1.682 56 C HN 0.651 nan 8.230 nan 0.000 0.451 57 A N -0.039 122.810 122.820 0.049 0.000 2.594 57 A HA 0.753 5.074 4.320 0.002 0.000 0.296 57 A C -1.746 175.906 177.584 0.113 0.000 1.061 57 A CA -0.342 51.730 52.037 0.058 0.000 0.689 57 A CB 1.259 20.273 19.000 0.025 0.000 1.280 57 A HN 1.789 nan 8.150 nan 0.000 0.406 58 V N 1.403 121.362 119.914 0.075 0.000 2.409 58 V HA 0.435 4.557 4.120 0.002 0.000 0.290 58 V C -0.207 175.878 176.094 -0.014 0.000 1.017 58 V CA -0.477 61.879 62.300 0.095 0.000 0.841 58 V CB 0.695 32.572 31.823 0.090 0.000 1.003 58 V HN 1.104 nan 8.190 nan 0.000 0.426 59 C N 2.821 122.102 119.300 -0.033 0.000 2.531 59 C HA 0.974 5.435 4.460 0.002 0.000 0.369 59 C C 0.396 175.275 174.990 -0.185 0.000 1.258 59 C CA -0.677 58.229 59.018 -0.187 0.000 1.876 59 C CB 1.724 29.375 27.740 -0.148 0.000 2.256 59 C HN 0.910 nan 8.230 nan 0.000 0.510 60 S N 0.330 115.863 115.700 -0.279 0.000 2.562 60 S HA 0.633 5.105 4.470 0.002 0.000 0.274 60 S C -1.511 173.044 174.600 -0.076 0.000 1.160 60 S CA -0.503 57.606 58.200 -0.151 0.000 0.933 60 S CB 1.219 64.434 63.200 0.026 0.000 1.100 60 S HN 0.828 nan 8.310 nan 0.000 0.468 61 L N 2.802 124.020 121.223 -0.009 0.000 2.342 61 L HA 0.764 5.106 4.340 0.002 0.000 0.276 61 L C -1.144 175.830 176.870 0.174 0.000 0.997 61 L CA -0.366 54.567 54.840 0.155 0.000 0.838 61 L CB 0.628 42.786 42.059 0.166 0.000 1.224 61 L HN 0.994 nan 8.230 nan 0.000 0.416 62 C N 3.027 122.434 119.300 0.178 0.000 2.303 62 C HA 0.861 5.322 4.460 0.002 0.000 0.326 62 C C 0.376 175.416 174.990 0.083 0.000 1.285 62 C CA -0.619 58.508 59.018 0.181 0.000 1.675 62 C CB 0.372 28.191 27.740 0.132 0.000 2.289 62 C HN 0.874 nan 8.230 nan 0.000 0.512 63 S N 2.031 117.769 115.700 0.063 0.000 2.533 63 S HA 0.575 5.047 4.470 0.002 0.000 0.271 63 S C -0.933 173.650 174.600 -0.030 0.000 1.143 63 S CA -0.494 57.698 58.200 -0.014 0.000 0.891 63 S CB 0.683 63.866 63.200 -0.029 0.000 1.105 63 S HN 0.624 nan 8.310 nan 0.000 0.468 64 I N 4.817 125.324 120.570 -0.105 0.000 2.278 64 I HA 0.433 4.604 4.170 0.002 0.000 0.300 64 I C 1.094 177.163 176.117 -0.079 0.000 1.174 64 I CA 0.770 62.005 61.300 -0.108 0.000 1.347 64 I CB -0.712 37.159 38.000 -0.214 0.000 1.473 64 I HN 0.999 nan 8.210 nan 0.000 0.595 65 G N 4.924 113.707 108.800 -0.027 0.000 2.660 65 G HA2 -0.189 3.772 3.960 0.002 0.000 0.247 65 G HA3 -0.189 3.772 3.960 0.002 0.000 0.247 65 G C 0.307 175.212 174.900 0.009 0.000 1.328 65 G CA -0.700 44.394 45.100 -0.011 0.000 0.884 65 G HN 0.451 nan 8.290 nan 0.000 0.531 66 K N -2.082 118.335 120.400 0.029 0.000 3.341 66 K HA -0.170 4.151 4.320 0.002 0.000 0.305 66 K C 0.421 177.111 176.600 0.151 0.000 1.270 66 K CA 1.749 58.086 56.287 0.084 0.000 0.897 66 K CB -1.378 31.166 32.500 0.072 0.000 1.264 66 K HN 0.875 nan 8.250 nan 0.000 0.468 67 I N 0.334 120.959 120.570 0.091 0.000 2.436 67 I HA 0.593 4.764 4.170 0.002 0.000 0.289 67 I C 0.984 177.124 176.117 0.037 0.000 1.010 67 I CA -0.160 61.195 61.300 0.092 0.000 1.098 67 I CB 1.667 39.718 38.000 0.084 0.000 1.266 67 I HN 0.216 nan 8.210 nan 0.000 0.434 68 G N 3.381 112.178 108.800 -0.004 0.000 2.570 68 G HA2 0.491 4.452 3.960 0.002 0.000 0.310 68 G HA3 0.491 4.452 3.960 0.002 0.000 0.310 68 G C 0.312 175.165 174.900 -0.078 0.000 1.266 68 G CA 0.075 45.154 45.100 -0.035 0.000 0.825 68 G HN 0.637 nan 8.290 nan 0.000 0.483 69 G N 0.489 109.247 108.800 -0.070 0.000 2.770 69 G HA2 0.139 4.100 3.960 0.002 0.000 0.212 69 G HA3 0.139 4.100 3.960 0.002 0.000 0.212 69 G C 0.264 175.093 174.900 -0.118 0.000 1.357 69 G CA 1.811 46.864 45.100 -0.079 0.000 0.837 69 G HN 0.585 nan 8.290 nan 0.000 0.610 70 P HA -0.150 nan 4.420 nan 0.000 0.218 70 P C 1.414 178.574 177.300 -0.233 0.000 1.146 70 P CA 1.520 64.534 63.100 -0.143 0.000 0.813 70 P CB -0.038 31.593 31.700 -0.114 0.000 0.778 71 Q N 0.393 120.034 119.800 -0.265 0.000 1.975 71 Q HA -0.161 4.180 4.340 0.002 0.000 0.205 71 Q C 2.202 177.823 176.000 -0.632 0.000 0.990 71 Q CA 1.732 57.244 55.803 -0.485 0.000 0.845 71 Q CB -1.122 27.447 28.738 -0.283 0.000 0.913 71 Q HN 0.241 nan 8.270 nan 0.000 0.420 72 N N 0.583 119.036 118.700 -0.410 0.000 2.132 72 N HA -0.186 4.555 4.740 0.002 0.000 0.191 72 N C 1.358 176.639 175.510 -0.382 0.000 1.015 72 N CA 1.377 54.040 53.050 -0.644 0.000 0.864 72 N CB -0.160 37.884 38.487 -0.738 0.000 1.006 72 N HN 0.285 nan 8.380 nan 0.000 0.430 73 K N 0.171 120.429 120.400 -0.235 0.000 2.001 73 K HA -0.014 4.307 4.320 0.002 0.000 0.208 73 K C 2.215 178.747 176.600 -0.112 0.000 1.048 73 K CA 1.058 57.279 56.287 -0.109 0.000 0.932 73 K CB -0.362 32.082 32.500 -0.094 0.000 0.715 73 K HN 0.046 nan 8.250 nan 0.000 0.437 74 S N 0.278 115.842 115.700 -0.227 0.000 2.359 74 S HA -0.200 4.271 4.470 0.002 0.000 0.223 74 S C 1.980 176.492 174.600 -0.147 0.000 1.039 74 S CA 1.447 59.505 58.200 -0.235 0.000 1.042 74 S CB -0.348 62.622 63.200 -0.383 0.000 0.915 74 S HN 0.236 nan 8.310 nan 0.000 0.439 75 Y N 2.075 122.335 120.300 -0.066 0.000 2.114 75 Y HA -0.148 4.404 4.550 0.002 0.000 0.282 75 Y C 2.975 178.936 175.900 0.102 0.000 1.165 75 Y CA 1.526 59.634 58.100 0.013 0.000 1.148 75 Y CB -1.655 36.839 38.460 0.056 0.000 0.972 75 Y HN 0.274 nan 8.280 nan 0.000 0.504 76 T N 0.371 115.122 114.554 0.329 0.000 2.580 76 T HA -0.306 4.046 4.350 0.002 0.000 0.265 76 T C 1.970 176.754 174.700 0.138 0.000 1.063 76 T CA 2.020 64.287 62.100 0.279 0.000 1.170 76 T CB -0.434 68.583 68.868 0.248 0.000 0.863 76 T HN 0.302 nan 8.240 nan 0.000 0.418 77 K N 0.632 121.079 120.400 0.079 0.000 2.074 77 K HA -0.179 4.142 4.320 0.002 0.000 0.209 77 K C 2.347 178.967 176.600 0.035 0.000 1.048 77 K CA 1.449 57.760 56.287 0.040 0.000 0.926 77 K CB -0.392 32.113 32.500 0.009 0.000 0.713 77 K HN 0.230 nan 8.250 nan 0.000 0.444 78 L N 1.209 122.457 121.223 0.042 0.000 1.961 78 L HA -0.197 4.145 4.340 0.002 0.000 0.210 78 L C 2.147 179.024 176.870 0.012 0.000 1.072 78 L CA 1.556 56.412 54.840 0.027 0.000 0.749 78 L CB -0.678 41.410 42.059 0.048 0.000 0.889 78 L HN 0.181 nan 8.230 nan 0.000 0.432 79 L N -0.546 120.685 121.223 0.015 0.000 2.079 79 L HA -0.264 4.078 4.340 0.002 0.000 0.210 79 L C 2.729 179.618 176.870 0.032 0.000 1.081 79 L CA 1.559 56.382 54.840 -0.029 0.000 0.752 79 L CB -2.026 40.001 42.059 -0.054 0.000 0.896 79 L HN 0.504 nan 8.230 nan 0.000 0.433 80 C N -0.392 118.940 119.300 0.053 0.000 2.435 80 C HA -0.119 4.342 4.460 0.002 0.000 0.279 80 C C 2.431 177.434 174.990 0.021 0.000 1.321 80 C CA 0.240 59.284 59.018 0.042 0.000 1.752 80 C CB -0.544 27.221 27.740 0.043 0.000 1.959 80 C HN 0.516 nan 8.230 nan 0.000 0.500 81 D N 0.933 121.343 120.400 0.016 0.000 2.097 81 D HA -0.056 4.585 4.640 0.002 0.000 0.197 81 D C 1.913 178.216 176.300 0.006 0.000 0.984 81 D CA 1.153 55.156 54.000 0.006 0.000 0.826 81 D CB -0.343 40.459 40.800 0.003 0.000 0.973 81 D HN 0.427 nan 8.370 nan 0.000 0.460 82 I N 0.314 120.888 120.570 0.005 0.000 2.226 82 I HA -0.212 3.960 4.170 0.002 0.000 0.245 82 I C 2.288 178.418 176.117 0.021 0.000 1.100 82 I CA 0.638 61.943 61.300 0.007 0.000 1.374 82 I CB -0.108 37.888 38.000 -0.007 0.000 1.057 82 I HN -0.021 nan 8.210 nan 0.000 0.413 83 L N 0.241 121.483 121.223 0.032 0.000 2.141 83 L HA -0.177 4.164 4.340 0.002 0.000 0.209 83 L C 2.818 179.699 176.870 0.018 0.000 1.094 83 L CA 1.859 56.723 54.840 0.041 0.000 0.763 83 L CB -0.741 41.354 42.059 0.061 0.000 0.908 83 L HN 0.445 nan 8.230 nan 0.000 0.437 84 T N -2.685 111.873 114.554 0.007 0.000 2.851 84 T HA -0.184 4.167 4.350 0.002 0.000 0.262 84 T C 1.913 176.611 174.700 -0.002 0.000 1.043 84 T CA 0.911 63.008 62.100 -0.005 0.000 1.140 84 T CB -0.082 68.779 68.868 -0.013 0.000 0.872 84 T HN 0.183 nan 8.240 nan 0.000 0.446 85 K N 0.281 120.683 120.400 0.002 0.000 2.002 85 K HA -0.148 4.173 4.320 0.002 0.000 0.209 85 K C 2.573 179.176 176.600 0.006 0.000 1.048 85 K CA 1.401 57.689 56.287 0.002 0.000 0.930 85 K CB -0.084 32.418 32.500 0.003 0.000 0.714 85 K HN 0.294 nan 8.250 nan 0.000 0.438 86 Q N 0.169 119.976 119.800 0.011 0.000 2.062 86 Q HA 0.000 4.341 4.340 0.002 0.000 0.196 86 Q C 2.108 178.117 176.000 0.015 0.000 0.967 86 Q CA 1.049 56.861 55.803 0.015 0.000 0.832 86 Q CB 0.159 28.911 28.738 0.024 0.000 0.899 86 Q HN 0.382 nan 8.270 nan 0.000 0.442 87 L N 0.344 121.576 121.223 0.016 0.000 2.640 87 L HA 0.171 4.512 4.340 0.002 0.000 0.230 87 L C 0.487 177.359 176.870 0.002 0.000 1.123 87 L CA -0.137 54.711 54.840 0.012 0.000 0.900 87 L CB 0.086 42.156 42.059 0.018 0.000 1.146 87 L HN 0.285 nan 8.230 nan 0.000 0.484 88 N N 1.431 120.131 118.700 -0.001 0.000 2.747 88 N HA -0.191 4.550 4.740 0.002 0.000 0.249 88 N C -0.330 175.169 175.510 -0.019 0.000 1.107 88 N CA 0.456 53.500 53.050 -0.009 0.000 0.707 88 N CB -0.814 37.667 38.487 -0.008 0.000 1.054 88 N HN 0.294 nan 8.380 nan 0.000 0.555 89 I N 2.232 122.790 120.570 -0.020 0.000 2.312 89 I HA 0.265 4.436 4.170 0.002 0.000 0.290 89 I C -1.759 174.325 176.117 -0.054 0.000 1.008 89 I CA -1.729 59.548 61.300 -0.038 0.000 1.226 89 I CB 1.415 39.397 38.000 -0.030 0.000 1.371 89 I HN -0.058 nan 8.210 nan 0.000 0.468 90 P HA -0.033 nan 4.420 nan 0.000 0.266 90 P C 0.454 177.688 177.300 -0.110 0.000 1.195 90 P CA 0.007 63.054 63.100 -0.088 0.000 0.768 90 P CB 1.113 32.749 31.700 -0.105 0.000 0.838 91 A N 4.244 127.015 122.820 -0.081 0.000 1.940 91 A HA -0.223 4.098 4.320 0.002 0.000 0.219 91 A C 1.846 179.357 177.584 -0.122 0.000 1.176 91 A CA 1.825 53.820 52.037 -0.071 0.000 0.631 91 A CB -1.223 17.757 19.000 -0.034 0.000 0.814 91 A HN 0.742 nan 8.150 nan 0.000 0.446 92 N N -0.381 118.223 118.700 -0.159 0.000 2.512 92 N HA -0.114 4.627 4.740 0.002 0.000 0.183 92 N C 0.758 175.972 175.510 -0.494 0.000 1.073 92 N CA 0.617 53.534 53.050 -0.222 0.000 0.911 92 N CB -0.246 38.144 38.487 -0.162 0.000 0.964 92 N HN 0.503 nan 8.380 nan 0.000 0.447 93 R N 0.571 120.722 120.500 -0.581 0.000 2.935 93 R HA 0.393 4.734 4.340 0.002 0.000 0.354 93 R C -1.017 174.775 176.300 -0.847 0.000 1.206 93 R CA -0.179 55.255 56.100 -1.110 0.000 1.082 93 R CB 0.924 30.815 30.300 -0.682 0.000 1.431 93 R HN -0.034 nan 8.270 nan 0.000 0.582 94 V N 1.225 120.800 119.914 -0.564 0.000 2.668 94 V HA 0.331 4.452 4.120 0.002 0.000 0.304 94 V C -1.223 174.905 176.094 0.058 0.000 1.071 94 V CA -0.937 61.275 62.300 -0.146 0.000 0.894 94 V CB 2.087 33.879 31.823 -0.053 0.000 1.008 94 V HN 0.142 nan 8.190 nan 0.000 0.425 95 Y N 4.364 124.788 120.300 0.207 0.000 2.446 95 Y HA 0.733 5.284 4.550 0.002 0.000 0.338 95 Y C 0.102 176.019 175.900 0.028 0.000 1.055 95 Y CA -1.808 56.378 58.100 0.143 0.000 1.101 95 Y CB 2.016 40.563 38.460 0.146 0.000 1.221 95 Y HN 0.421 nan 8.280 nan 0.000 0.460 96 I N 3.724 124.373 120.570 0.132 0.000 2.500 96 I HA 0.261 4.432 4.170 0.002 0.000 0.286 96 I C -1.027 174.882 176.117 -0.348 0.000 1.063 96 I CA -0.863 60.352 61.300 -0.142 0.000 1.062 96 I CB 1.561 39.413 38.000 -0.247 0.000 1.223 96 I HN 0.475 nan 8.210 nan 0.000 0.435 97 N N 6.049 124.526 118.700 -0.372 0.000 2.419 97 N HA 0.328 5.069 4.740 0.002 0.000 0.264 97 N C -1.168 173.913 175.510 -0.715 0.000 1.031 97 N CA -0.252 52.499 53.050 -0.499 0.000 0.951 97 N CB 1.036 39.264 38.487 -0.432 0.000 1.101 97 N HN 0.350 nan 8.380 nan 0.000 0.488 98 Y N 1.752 121.792 120.300 -0.433 0.000 2.323 98 Y HA 0.341 4.893 4.550 0.003 0.000 0.331 98 Y C -0.400 175.230 175.900 -0.450 0.000 1.092 98 Y CA -0.363 57.559 58.100 -0.298 0.000 1.150 98 Y CB 0.847 39.251 38.460 -0.093 0.000 1.200 98 Y HN 0.365 nan 8.280 nan 0.000 0.472 99 Y N 1.206 121.603 120.300 0.162 0.000 2.406 99 Y HA 0.228 4.779 4.550 0.002 0.000 0.340 99 Y C -0.566 175.374 175.900 0.066 0.000 0.975 99 Y CA -1.689 56.464 58.100 0.087 0.000 1.056 99 Y CB 1.592 40.079 38.460 0.045 0.000 1.210 99 Y HN 0.497 nan 8.280 nan 0.000 0.448 100 D N 4.517 125.046 120.400 0.214 0.000 2.467 100 D HA 0.299 4.940 4.640 0.002 0.000 0.220 100 D C -0.639 175.713 176.300 0.086 0.000 1.103 100 D CA -0.049 54.021 54.000 0.116 0.000 0.886 100 D CB 0.508 41.358 40.800 0.082 0.000 1.025 100 D HN 0.541 nan 8.370 nan 0.000 0.514 101 L N 2.687 123.944 121.223 0.056 0.000 2.436 101 L HA 0.268 4.609 4.340 0.002 0.000 0.265 101 L C 1.107 177.984 176.870 0.012 0.000 1.168 101 L CA -0.561 54.294 54.840 0.026 0.000 0.815 101 L CB 0.582 42.645 42.059 0.007 0.000 1.109 101 L HN 0.220 nan 8.230 nan 0.000 0.462 102 N N 0.533 119.245 118.700 0.021 0.000 2.426 102 N HA 0.210 4.951 4.740 0.002 0.000 0.275 102 N C 0.621 176.157 175.510 0.042 0.000 1.019 102 N CA 0.124 53.189 53.050 0.025 0.000 0.941 102 N CB 2.041 40.545 38.487 0.029 0.000 1.123 102 N HN 0.772 nan 8.380 nan 0.000 0.486 103 A N 3.690 126.538 122.820 0.046 0.000 1.940 103 A HA -0.254 4.067 4.320 0.002 0.000 0.221 103 A C 1.964 179.640 177.584 0.153 0.000 1.190 103 A CA 2.397 54.501 52.037 0.112 0.000 0.647 103 A CB -0.716 18.352 19.000 0.113 0.000 0.821 103 A HN 0.756 nan 8.150 nan 0.000 0.457 104 A N -0.727 122.151 122.820 0.096 0.000 2.125 104 A HA -0.091 4.230 4.320 0.002 0.000 0.219 104 A C 1.364 178.996 177.584 0.080 0.000 1.156 104 A CA 1.355 53.441 52.037 0.082 0.000 0.671 104 A CB -0.371 18.661 19.000 0.053 0.000 0.794 104 A HN 0.547 nan 8.150 nan 0.000 0.459 105 N N -0.253 118.496 118.700 0.082 0.000 2.273 105 N HA 0.209 4.951 4.740 0.002 0.000 0.231 105 N C -0.902 174.668 175.510 0.099 0.000 1.134 105 N CA 0.272 53.363 53.050 0.069 0.000 0.856 105 N CB 1.181 39.691 38.487 0.039 0.000 1.068 105 N HN 0.117 nan 8.380 nan 0.000 0.510 106 V N 0.436 120.454 119.914 0.173 0.000 2.385 106 V HA 0.443 4.564 4.120 0.002 0.000 0.277 106 V C 0.608 176.899 176.094 0.328 0.000 1.012 106 V CA -1.123 61.334 62.300 0.261 0.000 0.832 106 V CB 1.254 33.272 31.823 0.325 0.000 1.028 106 V HN 0.155 nan 8.190 nan 0.000 0.436 107 G N 2.915 111.842 108.800 0.212 0.000 2.442 107 G HA2 0.386 4.348 3.960 0.002 0.000 0.249 107 G HA3 0.386 4.348 3.960 0.002 0.000 0.249 107 G C -1.256 173.804 174.900 0.267 0.000 1.263 107 G CA -0.061 45.133 45.100 0.157 0.000 0.846 107 G HN 0.783 nan 8.290 nan 0.000 0.555 108 W N 2.280 123.530 121.300 -0.084 0.000 3.800 108 W HA 0.370 5.031 4.660 0.001 0.000 0.299 108 W C 0.146 176.589 176.519 -0.127 0.000 1.231 108 W CA -0.924 56.372 57.345 -0.081 0.000 1.232 108 W CB 0.442 29.814 29.460 -0.146 0.000 1.291 108 W HN 0.815 nan 8.180 nan 0.000 0.514 109 N N 3.732 121.732 118.700 -1.166 0.000 2.696 109 N HA -0.260 4.481 4.740 0.002 0.000 0.249 109 N C 0.919 176.088 175.510 -0.568 0.000 1.090 109 N CA 1.946 54.335 53.050 -1.102 0.000 0.716 109 N CB -0.957 36.375 38.487 -1.925 0.000 1.020 109 N HN 1.615 nan 8.380 nan 0.000 0.548 110 G N -2.307 106.288 108.800 -0.343 0.000 2.259 110 G HA2 -0.215 3.746 3.960 0.002 0.000 0.217 110 G HA3 -0.215 3.746 3.960 0.002 0.000 0.217 110 G C -0.010 174.800 174.900 -0.150 0.000 1.001 110 G CA 0.648 45.622 45.100 -0.211 0.000 0.627 110 G HN 0.746 nan 8.290 nan 0.000 0.501 111 S N -1.263 114.341 115.700 -0.161 0.000 2.998 111 S HA 0.843 5.314 4.470 0.002 0.000 0.321 111 S C 0.295 174.847 174.600 -0.082 0.000 1.171 111 S CA 1.215 59.357 58.200 -0.098 0.000 0.882 111 S CB 1.183 64.329 63.200 -0.090 0.000 1.301 111 S HN 1.427 nan 8.310 nan 0.000 0.629 112 T N -1.137 113.380 114.554 -0.061 0.000 2.841 112 T HA 0.610 4.961 4.350 0.002 0.000 0.276 112 T C -0.048 174.577 174.700 -0.125 0.000 1.003 112 T CA -0.393 61.690 62.100 -0.028 0.000 0.995 112 T CB 0.353 69.258 68.868 0.061 0.000 1.260 112 T HN 0.359 nan 8.240 nan 0.000 0.581 113 F N 0.820 120.822 119.950 0.087 0.000 2.773 113 F HA 0.540 5.068 4.527 0.002 0.000 0.304 113 F C 1.566 177.380 175.800 0.023 0.000 1.129 113 F CA -0.281 57.745 58.000 0.045 0.000 1.378 113 F CB -0.447 38.544 39.000 -0.015 0.000 1.095 113 F HN 0.767 nan 8.300 nan 0.000 0.565 114 A N 0.000 122.901 122.820 0.134 0.000 2.254 114 A HA 0.000 4.321 4.320 0.002 0.000 0.244 114 A CA 0.000 52.089 52.037 0.087 0.000 0.836 114 A CB 0.000 19.041 19.000 0.069 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486