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_B 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 0.000 176.179 176.300 -0.201 0.000 1.140 0 M CA 0.000 55.073 55.300 -0.379 0.000 0.988 0 M CB 0.000 32.146 32.600 -0.757 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 -0.225 62.860 63.100 -0.025 0.000 0.788 1 P CB 1.320 33.001 31.700 -0.031 0.000 0.949 2 V N 2.714 122.671 119.914 0.072 0.000 2.686 2 V HA 0.430 4.551 4.120 0.001 0.000 0.306 2 V C -0.800 175.393 176.094 0.165 0.000 1.065 2 V CA -0.433 61.931 62.300 0.107 0.000 0.894 2 V CB 1.705 33.578 31.823 0.084 0.000 1.004 2 V HN 0.539 nan 8.190 nan 0.000 0.424 3 F N 4.239 124.206 119.950 0.027 0.000 2.536 3 F HA 0.769 5.297 4.527 0.001 0.000 0.322 3 F C -0.026 175.796 175.800 0.037 0.000 1.144 3 F CA -0.129 57.877 58.000 0.011 0.000 0.924 3 F CB 1.967 40.960 39.000 -0.012 0.000 1.181 3 F HN 0.594 nan 8.300 nan 0.000 0.438 4 T N 4.948 119.032 114.554 -0.783 0.000 2.887 4 T HA 0.771 5.121 4.350 0.001 0.000 0.288 4 T C -0.841 173.357 174.700 -0.837 0.000 1.021 4 T CA -0.690 61.050 62.100 -0.601 0.000 1.000 4 T CB 1.513 70.225 68.868 -0.261 0.000 1.034 4 T HN 0.521 nan 8.240 nan 0.000 0.467 5 I N 2.234 122.496 120.570 -0.513 0.000 2.389 5 I HA 0.479 4.649 4.170 0.001 0.000 0.288 5 I C -0.005 175.974 176.117 -0.231 0.000 0.999 5 I CA -0.967 60.140 61.300 -0.323 0.000 1.129 5 I CB 1.848 39.771 38.000 -0.127 0.000 1.288 5 I HN 0.525 nan 8.210 nan 0.000 0.444 6 R N 3.726 124.124 120.500 -0.171 0.000 2.337 6 R HA 0.589 4.929 4.340 0.001 0.000 0.319 6 R C -0.512 175.752 176.300 -0.060 0.000 0.954 6 R CA -0.404 55.619 56.100 -0.129 0.000 0.840 6 R CB 2.061 32.293 30.300 -0.113 0.000 1.164 6 R HN 0.570 nan 8.270 nan 0.000 0.472 7 T N 0.261 114.786 114.554 -0.047 0.000 2.883 7 T HA 0.184 4.534 4.350 0.001 0.000 0.296 7 T C 0.283 174.977 174.700 -0.010 0.000 1.117 7 T CA -0.842 61.249 62.100 -0.015 0.000 1.006 7 T CB 1.083 69.945 68.868 -0.010 0.000 1.191 7 T HN 0.661 nan 8.240 nan 0.000 0.508 8 N N 1.487 120.188 118.700 0.002 0.000 2.422 8 N HA 0.070 4.811 4.740 0.001 0.000 0.181 8 N C 0.595 176.105 175.510 0.000 0.000 1.080 8 N CA 0.029 53.081 53.050 0.002 0.000 0.893 8 N CB -0.565 37.928 38.487 0.011 0.000 0.973 8 N HN 0.324 nan 8.380 nan 0.000 0.456 9 V N 1.381 121.294 119.914 -0.001 0.000 2.928 9 V HA -0.116 4.004 4.120 0.001 0.000 0.307 9 V C 0.670 176.764 176.094 -0.000 0.000 1.105 9 V CA -0.526 61.773 62.300 -0.001 0.000 1.223 9 V CB 0.102 31.924 31.823 -0.001 0.000 0.930 9 V HN 0.368 nan 8.190 nan 0.000 0.499 10 C N 6.335 125.636 119.300 0.001 0.000 2.601 10 C HA 0.209 4.670 4.460 0.001 0.000 0.409 10 C C 2.160 177.153 174.990 0.005 0.000 1.293 10 C CA -0.701 58.319 59.018 0.003 0.000 2.101 10 C CB 0.348 28.090 27.740 0.003 0.000 2.639 10 C HN 1.054 nan 8.230 nan 0.000 0.592 11 R N 1.609 122.112 120.500 0.006 0.000 2.153 11 R HA -0.234 4.106 4.340 0.001 0.000 0.252 11 R C 0.854 177.161 176.300 0.011 0.000 1.158 11 R CA 2.589 58.695 56.100 0.010 0.000 0.975 11 R CB -0.813 29.494 30.300 0.012 0.000 0.871 11 R HN 0.765 nan 8.270 nan 0.000 0.450 12 D N 0.348 120.754 120.400 0.009 0.000 2.350 12 D HA -0.001 4.639 4.640 0.001 0.000 0.216 12 D C 0.672 176.977 176.300 0.009 0.000 0.968 12 D CA 0.912 54.917 54.000 0.009 0.000 0.894 12 D CB 0.198 41.002 40.800 0.007 0.000 0.909 12 D HN 0.293 nan 8.370 nan 0.000 0.520 13 S N -0.703 115.002 115.700 0.008 0.000 2.577 13 S HA 0.113 4.584 4.470 0.001 0.000 0.219 13 S C 0.295 174.902 174.600 0.012 0.000 0.962 13 S CA -0.307 57.898 58.200 0.008 0.000 0.921 13 S CB 0.918 64.122 63.200 0.005 0.000 0.789 13 S HN -0.026 nan 8.310 nan 0.000 0.497 14 V N 4.667 124.590 119.914 0.014 0.000 2.370 14 V HA 0.193 4.313 4.120 0.001 0.000 0.257 14 V C -2.325 173.782 176.094 0.021 0.000 1.064 14 V CA -1.891 60.421 62.300 0.020 0.000 0.975 14 V CB -0.272 31.565 31.823 0.022 0.000 1.067 14 V HN 0.151 nan 8.190 nan 0.000 0.485 15 P HA -0.003 nan 4.420 nan 0.000 0.264 15 P C 0.606 177.921 177.300 0.024 0.000 1.183 15 P CA 0.033 63.145 63.100 0.021 0.000 0.763 15 P CB 0.432 32.145 31.700 0.021 0.000 0.807 16 D N 1.342 121.754 120.400 0.020 0.000 2.371 16 D HA -0.103 4.537 4.640 0.001 0.000 0.234 16 D C 0.958 177.272 176.300 0.023 0.000 1.049 16 D CA 0.929 54.942 54.000 0.022 0.000 0.907 16 D CB -0.518 40.292 40.800 0.017 0.000 0.891 16 D HN 0.416 nan 8.370 nan 0.000 0.531 17 T N -2.560 112.008 114.554 0.023 0.000 3.034 17 T HA 0.082 4.432 4.350 0.001 0.000 0.248 17 T C 2.208 176.926 174.700 0.030 0.000 1.040 17 T CA -0.178 61.936 62.100 0.023 0.000 1.107 17 T CB -0.497 68.382 68.868 0.018 0.000 0.932 17 T HN 0.075 nan 8.240 nan 0.000 0.474 18 L N 0.352 121.597 121.223 0.036 0.000 2.077 18 L HA -0.215 4.125 4.340 0.001 0.000 0.231 18 L C 2.604 179.509 176.870 0.059 0.000 1.100 18 L CA 1.750 56.620 54.840 0.049 0.000 0.819 18 L CB -0.790 41.305 42.059 0.060 0.000 0.913 18 L HN 0.292 nan 8.230 nan 0.000 0.446 19 L N -0.623 120.636 121.223 0.059 0.000 1.956 19 L HA -0.267 4.074 4.340 0.001 0.000 0.216 19 L C 2.734 179.635 176.870 0.051 0.000 1.073 19 L CA 2.054 56.932 54.840 0.065 0.000 0.762 19 L CB -1.293 40.800 42.059 0.056 0.000 0.889 19 L HN 0.173 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 -0.197 4.273 4.470 0.001 0.000 0.228 20 S C 1.738 176.352 174.600 0.023 0.000 1.027 20 S CA 1.083 59.299 58.200 0.027 0.000 0.991 20 S CB -0.290 62.922 63.200 0.020 0.000 0.823 20 S HN 0.480 nan 8.310 nan 0.000 0.469 21 D N 1.194 121.609 120.400 0.024 0.000 2.087 21 D HA -0.095 4.545 4.640 0.001 0.000 0.192 21 D C 1.827 178.132 176.300 0.009 0.000 0.993 21 D CA 1.116 55.127 54.000 0.017 0.000 0.828 21 D CB -0.098 40.715 40.800 0.021 0.000 0.968 21 D HN 0.309 nan 8.370 nan 0.000 0.448 22 L N 0.322 121.557 121.223 0.020 0.000 2.275 22 L HA -0.104 4.236 4.340 0.001 0.000 0.215 22 L C 2.581 179.446 176.870 -0.007 0.000 1.119 22 L CA 0.747 55.584 54.840 -0.007 0.000 0.790 22 L CB -0.256 41.836 42.059 0.055 0.000 0.919 22 L HN 0.001 nan 8.230 nan 0.000 0.443 23 T N -0.795 113.771 114.554 0.021 0.000 2.770 23 T HA -0.181 4.169 4.350 0.001 0.000 0.263 23 T C 1.935 176.638 174.700 0.006 0.000 1.039 23 T CA 1.151 63.263 62.100 0.020 0.000 1.142 23 T CB 0.006 68.891 68.868 0.028 0.000 0.868 23 T HN 0.198 nan 8.240 nan 0.000 0.435 24 K N 0.538 120.941 120.400 0.005 0.000 2.057 24 K HA -0.122 4.199 4.320 0.001 0.000 0.207 24 K C 2.519 179.118 176.600 -0.002 0.000 1.049 24 K CA 1.067 57.356 56.287 0.003 0.000 0.931 24 K CB 0.047 32.550 32.500 0.004 0.000 0.714 24 K HN 0.121 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 -0.109 4.231 4.340 0.001 0.000 0.200 25 Q C 2.300 178.291 176.000 -0.015 0.000 0.978 25 Q CA 1.315 57.109 55.803 -0.015 0.000 0.833 25 Q CB -0.345 28.375 28.738 -0.031 0.000 0.895 25 Q HN 0.366 nan 8.270 nan 0.000 0.427 26 L N 0.390 121.586 121.223 -0.045 0.000 2.079 26 L HA -0.212 4.129 4.340 0.001 0.000 0.210 26 L C 2.466 179.331 176.870 -0.009 0.000 1.081 26 L CA 1.063 55.870 54.840 -0.054 0.000 0.752 26 L CB -0.712 41.282 42.059 -0.107 0.000 0.896 26 L HN 0.150 nan 8.230 nan 0.000 0.433 27 A N 0.380 123.198 122.820 -0.002 0.000 1.873 27 A HA -0.279 4.042 4.320 0.001 0.000 0.218 27 A C 2.316 179.913 177.584 0.022 0.000 1.193 27 A CA 2.142 54.185 52.037 0.011 0.000 0.629 27 A CB -0.433 18.574 19.000 0.011 0.000 0.826 27 A HN 0.350 nan 8.150 nan 0.000 0.447 28 K N -0.546 119.866 120.400 0.021 0.000 1.973 28 K HA -0.039 4.281 4.320 0.001 0.000 0.212 28 K C 2.429 179.057 176.600 0.046 0.000 1.047 28 K CA 1.125 57.426 56.287 0.025 0.000 0.937 28 K CB -0.526 31.984 32.500 0.016 0.000 0.721 28 K HN 0.426 nan 8.250 nan 0.000 0.440 29 A N 1.460 124.321 122.820 0.069 0.000 1.873 29 A HA -0.287 4.033 4.320 0.001 0.000 0.219 29 A C 2.339 180.050 177.584 0.212 0.000 1.269 29 A CA 3.243 55.366 52.037 0.144 0.000 0.671 29 A CB -1.689 17.457 19.000 0.243 0.000 0.842 29 A HN 0.593 nan 8.150 nan 0.000 0.460 30 T N -3.457 111.229 114.554 0.219 0.000 3.118 30 T HA 0.358 4.709 4.350 0.001 0.000 0.260 30 T C 1.431 176.182 174.700 0.085 0.000 1.139 30 T CA 1.119 63.331 62.100 0.187 0.000 1.085 30 T CB -0.498 68.396 68.868 0.044 0.000 0.934 30 T HN 2.027 nan 8.240 nan 0.000 0.518 31 G N 1.460 110.294 108.800 0.057 0.000 2.249 31 G HA2 -0.265 3.695 3.960 0.001 0.000 0.273 31 G HA3 -0.265 3.695 3.960 0.001 0.000 0.273 31 G C -0.151 174.760 174.900 0.018 0.000 1.036 31 G CA 0.305 45.423 45.100 0.031 0.000 0.824 31 G HN 0.656 nan 8.290 nan 0.000 0.504 32 K N 0.043 120.452 120.400 0.015 0.000 2.203 32 K HA 0.436 4.757 4.320 0.001 0.000 0.251 32 K C -2.488 174.131 176.600 0.033 0.000 0.944 32 K CA -2.222 54.068 56.287 0.005 0.000 0.829 32 K CB 1.780 34.266 32.500 -0.023 0.000 1.125 32 K HN -0.104 nan 8.250 nan 0.000 0.430 33 P HA -0.146 nan 4.420 nan 0.000 0.259 33 P C -0.021 177.322 177.300 0.072 0.000 1.163 33 P CA 0.423 63.587 63.100 0.106 0.000 0.760 33 P CB 0.571 32.430 31.700 0.266 0.000 0.762 34 A N 4.682 127.519 122.820 0.028 0.000 2.024 34 A HA -0.222 4.098 4.320 0.001 0.000 0.220 34 A C 1.906 179.477 177.584 -0.023 0.000 1.164 34 A CA 1.779 53.820 52.037 0.007 0.000 0.643 34 A CB -0.855 18.145 19.000 0.001 0.000 0.806 34 A HN 0.710 nan 8.150 nan 0.000 0.451 35 E N -1.951 118.201 120.200 -0.080 0.000 2.208 35 E HA -0.172 4.178 4.350 0.001 0.000 0.193 35 E C 0.917 177.341 176.600 -0.293 0.000 0.988 35 E CA 0.993 57.272 56.400 -0.203 0.000 0.828 35 E CB -0.404 29.103 29.700 -0.323 0.000 0.763 35 E HN 0.675 nan 8.360 nan 0.000 0.478 36 Y N 1.012 121.272 120.300 -0.067 0.000 2.470 36 Y HA 0.346 4.896 4.550 0.000 0.000 0.284 36 Y C 0.350 176.196 175.900 -0.089 0.000 1.188 36 Y CA -0.172 57.855 58.100 -0.122 0.000 1.269 36 Y CB 0.313 38.658 38.460 -0.192 0.000 1.094 36 Y HN -0.017 nan 8.280 nan 0.000 0.518 37 I N 0.517 121.123 120.570 0.060 0.000 2.377 37 I HA 0.573 4.743 4.170 0.001 0.000 0.293 37 I C -0.154 175.998 176.117 0.059 0.000 0.987 37 I CA -0.934 60.399 61.300 0.054 0.000 1.185 37 I CB 1.445 39.471 38.000 0.042 0.000 1.341 37 I HN -0.068 nan 8.210 nan 0.000 0.455 38 A N 7.070 129.937 122.820 0.078 0.000 2.343 38 A HA 0.843 5.163 4.320 0.001 0.000 0.316 38 A C -0.992 176.660 177.584 0.113 0.000 1.104 38 A CA -0.411 51.675 52.037 0.083 0.000 0.768 38 A CB 0.998 20.046 19.000 0.080 0.000 1.213 38 A HN 0.536 nan 8.150 nan 0.000 0.456 39 I N 1.425 122.066 120.570 0.118 0.000 2.474 39 I HA 0.377 4.547 4.170 0.001 0.000 0.294 39 I C -0.008 176.208 176.117 0.164 0.000 1.005 39 I CA 0.012 61.411 61.300 0.165 0.000 1.113 39 I CB 1.818 39.928 38.000 0.182 0.000 1.289 39 I HN 0.779 nan 8.210 nan 0.000 0.436 40 H N 6.338 125.414 119.070 0.009 0.000 2.658 40 H HA 0.611 5.168 4.556 0.001 0.000 0.337 40 H C -1.322 173.978 175.328 -0.048 0.000 1.009 40 H CA -0.731 55.305 56.048 -0.020 0.000 1.231 40 H CB 1.231 30.970 29.762 -0.039 0.000 1.508 40 H HN 0.435 nan 8.280 nan 0.000 0.517 41 I N 6.342 126.988 120.570 0.127 0.000 2.362 41 I HA 0.185 4.355 4.170 0.001 0.000 0.289 41 I C -0.597 175.469 176.117 -0.084 0.000 0.994 41 I CA -0.966 60.319 61.300 -0.025 0.000 1.158 41 I CB 1.867 39.892 38.000 0.042 0.000 1.315 41 I HN 0.334 nan 8.210 nan 0.000 0.451 42 V N 8.338 128.139 119.914 -0.188 0.000 2.289 42 V HA 0.333 4.453 4.120 0.001 0.000 0.272 42 V C -2.099 173.948 176.094 -0.079 0.000 1.026 42 V CA -1.206 61.002 62.300 -0.153 0.000 0.807 42 V CB 0.873 32.543 31.823 -0.255 0.000 1.044 42 V HN 0.585 nan 8.190 nan 0.000 0.443 43 P HA 0.424 nan 4.420 nan 0.000 0.321 43 P C -0.338 176.955 177.300 -0.012 0.000 1.304 43 P CA -0.162 62.927 63.100 -0.018 0.000 0.759 43 P CB 0.992 32.690 31.700 -0.004 0.000 1.385 44 D N -3.564 116.833 120.400 -0.005 0.000 3.059 44 D HA -0.140 4.500 4.640 0.001 0.000 0.222 44 D C 0.088 176.386 176.300 -0.004 0.000 1.185 44 D CA 1.109 55.108 54.000 -0.002 0.000 0.904 44 D CB -1.133 39.667 40.800 0.002 0.000 1.122 44 D HN 0.398 nan 8.370 nan 0.000 0.410 45 Q N -0.186 119.609 119.800 -0.008 0.000 2.394 45 Q HA 0.357 4.698 4.340 0.001 0.000 0.248 45 Q C 1.002 177.001 176.000 -0.003 0.000 0.992 45 Q CA -0.055 55.743 55.803 -0.009 0.000 0.888 45 Q CB 0.831 29.558 28.738 -0.019 0.000 1.257 45 Q HN 0.372 nan 8.270 nan 0.000 0.462 46 I N 4.157 124.726 120.570 -0.003 0.000 2.278 46 I HA 0.165 4.336 4.170 0.001 0.000 0.296 46 I C 0.207 176.325 176.117 0.001 0.000 1.121 46 I CA 0.074 61.374 61.300 0.000 0.000 1.267 46 I CB -0.292 37.707 38.000 -0.001 0.000 1.447 46 I HN 0.345 nan 8.210 nan 0.000 0.509 47 M N 3.955 123.560 119.600 0.008 0.000 2.569 47 M HA 0.694 5.175 4.480 0.001 0.000 0.279 47 M C -0.951 175.366 176.300 0.027 0.000 1.253 47 M CA -0.634 54.674 55.300 0.013 0.000 0.867 47 M CB 2.493 35.103 32.600 0.016 0.000 1.727 47 M HN 0.278 nan 8.290 nan 0.000 0.467 48 S N 0.610 116.325 115.700 0.024 0.000 2.599 48 S HA 0.903 5.374 4.470 0.001 0.000 0.294 48 S C -1.441 173.200 174.600 0.068 0.000 1.094 48 S CA -0.632 57.596 58.200 0.048 0.000 0.931 48 S CB 2.525 65.739 63.200 0.022 0.000 1.093 48 S HN 0.700 nan 8.310 nan 0.000 0.488 49 F N 0.692 120.616 119.950 -0.043 0.000 2.585 49 F HA 0.615 5.142 4.527 0.001 0.000 0.319 49 F C 0.807 176.575 175.800 -0.053 0.000 1.165 49 F CA 0.152 58.111 58.000 -0.068 0.000 0.949 49 F CB 1.493 40.425 39.000 -0.115 0.000 1.218 49 F HN 1.202 nan 8.300 nan 0.000 0.453 50 G N 3.788 112.703 108.800 0.191 0.000 2.233 50 G HA2 -0.321 3.640 3.960 0.001 0.000 0.270 50 G HA3 -0.321 3.640 3.960 0.001 0.000 0.270 50 G C 0.436 175.387 174.900 0.085 0.000 1.011 50 G CA 0.727 45.920 45.100 0.155 0.000 0.762 50 G HN 1.044 nan 8.290 nan 0.000 0.511 51 D N -1.764 118.670 120.400 0.056 0.000 3.051 51 D HA -0.155 4.485 4.640 0.001 0.000 0.218 51 D C 0.244 176.569 176.300 0.041 0.000 1.129 51 D CA 1.954 55.975 54.000 0.035 0.000 0.868 51 D CB -1.346 39.469 40.800 0.026 0.000 1.100 51 D HN 1.190 nan 8.370 nan 0.000 0.429 52 S N -1.194 114.542 115.700 0.061 0.000 2.521 52 S HA 0.575 5.046 4.470 0.001 0.000 0.295 52 S C 0.994 175.623 174.600 0.049 0.000 1.098 52 S CA 0.280 58.507 58.200 0.046 0.000 0.999 52 S CB 1.487 64.711 63.200 0.041 0.000 1.034 52 S HN 0.152 nan 8.310 nan 0.000 0.483 53 T N 0.833 115.405 114.554 0.030 0.000 3.235 53 T HA 0.243 4.594 4.350 0.001 0.000 0.251 53 T C -0.014 174.698 174.700 0.019 0.000 1.060 53 T CA -0.351 61.765 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 0.474 nan 8.240 nan 0.000 0.564 54 D N 2.852 123.261 120.400 0.015 0.000 2.360 54 D HA 0.267 4.907 4.640 0.001 0.000 0.242 54 D C -2.468 173.828 176.300 -0.006 0.000 1.184 54 D CA -1.725 52.274 54.000 -0.002 0.000 0.930 54 D CB 0.221 41.013 40.800 -0.014 0.000 1.161 54 D HN 0.061 nan 8.370 nan 0.000 0.447 55 P HA -0.030 nan 4.420 nan 0.000 0.258 55 P C -0.549 176.723 177.300 -0.046 0.000 1.172 55 P CA 0.242 63.328 63.100 -0.023 0.000 0.762 55 P CB 0.068 31.752 31.700 -0.027 0.000 0.764 56 C N 2.032 121.319 119.300 -0.021 0.000 3.340 56 C HA 0.964 5.424 4.460 0.001 0.000 0.333 56 C C -1.180 173.822 174.990 0.021 0.000 1.464 56 C CA -0.873 58.127 59.018 -0.030 0.000 1.337 56 C CB 1.251 29.037 27.740 0.076 0.000 1.740 56 C HN 0.649 nan 8.230 nan 0.000 0.450 57 A N -0.027 122.825 122.820 0.053 0.000 2.594 57 A HA 0.753 5.073 4.320 0.001 0.000 0.296 57 A C -1.743 175.910 177.584 0.114 0.000 1.061 57 A CA -0.342 51.731 52.037 0.060 0.000 0.689 57 A CB 1.267 20.283 19.000 0.026 0.000 1.280 57 A HN 1.780 nan 8.150 nan 0.000 0.406 58 V N 1.406 121.365 119.914 0.075 0.000 2.409 58 V HA 0.439 4.559 4.120 0.001 0.000 0.290 58 V C -0.219 175.867 176.094 -0.014 0.000 1.017 58 V CA -0.467 61.889 62.300 0.094 0.000 0.841 58 V CB 0.716 32.592 31.823 0.089 0.000 1.003 58 V HN 1.103 nan 8.190 nan 0.000 0.426 59 C N 2.854 122.135 119.300 -0.032 0.000 2.531 59 C HA 0.973 5.433 4.460 0.001 0.000 0.369 59 C C 0.382 175.262 174.990 -0.183 0.000 1.258 59 C CA -0.678 58.230 59.018 -0.184 0.000 1.876 59 C CB 1.739 29.394 27.740 -0.142 0.000 2.256 59 C HN 0.910 nan 8.230 nan 0.000 0.510 60 S N 0.359 115.893 115.700 -0.278 0.000 2.543 60 S HA 0.641 5.111 4.470 0.001 0.000 0.273 60 S C -1.511 173.043 174.600 -0.076 0.000 1.152 60 S CA -0.507 57.603 58.200 -0.151 0.000 0.910 60 S CB 1.241 64.456 63.200 0.025 0.000 1.105 60 S HN 0.827 nan 8.310 nan 0.000 0.465 61 L N 2.766 123.983 121.223 -0.010 0.000 2.342 61 L HA 0.760 5.100 4.340 0.001 0.000 0.276 61 L C -1.160 175.813 176.870 0.171 0.000 0.997 61 L CA -0.370 54.561 54.840 0.153 0.000 0.838 61 L CB 0.623 42.778 42.059 0.161 0.000 1.224 61 L HN 0.993 nan 8.230 nan 0.000 0.416 62 C N 3.022 122.429 119.300 0.177 0.000 2.303 62 C HA 0.861 5.321 4.460 0.001 0.000 0.326 62 C C 0.382 175.421 174.990 0.083 0.000 1.285 62 C CA -0.609 58.517 59.018 0.181 0.000 1.675 62 C CB 0.370 28.190 27.740 0.132 0.000 2.289 62 C HN 0.874 nan 8.230 nan 0.000 0.512 63 S N 2.045 117.783 115.700 0.063 0.000 2.536 63 S HA 0.574 5.045 4.470 0.001 0.000 0.271 63 S C -0.925 173.658 174.600 -0.029 0.000 1.134 63 S CA -0.496 57.696 58.200 -0.014 0.000 0.897 63 S CB 0.685 63.868 63.200 -0.028 0.000 1.094 63 S HN 0.623 nan 8.310 nan 0.000 0.473 64 I N 4.807 125.314 120.570 -0.105 0.000 2.278 64 I HA 0.431 4.601 4.170 0.001 0.000 0.300 64 I C 1.094 177.164 176.117 -0.079 0.000 1.174 64 I CA 0.769 62.004 61.300 -0.108 0.000 1.347 64 I CB -0.733 37.139 38.000 -0.214 0.000 1.473 64 I HN 0.998 nan 8.210 nan 0.000 0.595 65 G N 4.902 113.686 108.800 -0.027 0.000 2.660 65 G HA2 -0.187 3.773 3.960 0.001 0.000 0.247 65 G HA3 -0.187 3.773 3.960 0.001 0.000 0.247 65 G C 0.304 175.210 174.900 0.010 0.000 1.328 65 G CA -0.705 44.389 45.100 -0.010 0.000 0.884 65 G HN 0.447 nan 8.290 nan 0.000 0.531 66 K N -2.083 118.335 120.400 0.029 0.000 3.341 66 K HA -0.170 4.151 4.320 0.001 0.000 0.305 66 K C 0.416 177.107 176.600 0.152 0.000 1.270 66 K CA 1.744 58.082 56.287 0.085 0.000 0.897 66 K CB -1.378 31.166 32.500 0.074 0.000 1.264 66 K HN 0.874 nan 8.250 nan 0.000 0.468 67 I N 0.342 120.967 120.570 0.092 0.000 2.436 67 I HA 0.593 4.764 4.170 0.001 0.000 0.289 67 I C 0.982 177.122 176.117 0.038 0.000 1.010 67 I CA -0.158 61.198 61.300 0.094 0.000 1.098 67 I CB 1.672 39.724 38.000 0.087 0.000 1.266 67 I HN 0.217 nan 8.210 nan 0.000 0.434 68 G N 3.375 112.174 108.800 -0.003 0.000 2.570 68 G HA2 0.490 4.451 3.960 0.001 0.000 0.310 68 G HA3 0.490 4.451 3.960 0.001 0.000 0.310 68 G C 0.312 175.165 174.900 -0.078 0.000 1.266 68 G CA 0.073 45.153 45.100 -0.034 0.000 0.825 68 G HN 0.639 nan 8.290 nan 0.000 0.483 69 G N 0.492 109.250 108.800 -0.069 0.000 2.770 69 G HA2 0.138 4.098 3.960 0.001 0.000 0.212 69 G HA3 0.138 4.098 3.960 0.001 0.000 0.212 69 G C 0.263 175.092 174.900 -0.119 0.000 1.357 69 G CA 1.818 46.870 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 1.417 178.576 177.300 -0.234 0.000 1.146 70 P CA 1.529 64.543 63.100 -0.144 0.000 0.813 70 P CB -0.040 31.591 31.700 -0.115 0.000 0.778 71 Q N 0.386 120.026 119.800 -0.267 0.000 1.975 71 Q HA -0.160 4.180 4.340 0.001 0.000 0.205 71 Q C 2.202 177.821 176.000 -0.634 0.000 0.990 71 Q CA 1.724 57.235 55.803 -0.487 0.000 0.845 71 Q CB -1.123 27.442 28.738 -0.288 0.000 0.913 71 Q HN 0.242 nan 8.270 nan 0.000 0.420 72 N N 0.589 119.042 118.700 -0.412 0.000 2.132 72 N HA -0.185 4.555 4.740 0.001 0.000 0.191 72 N C 1.359 176.635 175.510 -0.389 0.000 1.015 72 N CA 1.369 54.032 53.050 -0.646 0.000 0.864 72 N CB -0.161 37.882 38.487 -0.740 0.000 1.006 72 N HN 0.284 nan 8.380 nan 0.000 0.430 73 K N 0.187 120.444 120.400 -0.239 0.000 2.002 73 K HA -0.018 4.303 4.320 0.001 0.000 0.209 73 K C 2.215 178.746 176.600 -0.115 0.000 1.048 73 K CA 1.073 57.293 56.287 -0.113 0.000 0.930 73 K CB -0.366 32.076 32.500 -0.096 0.000 0.714 73 K HN 0.046 nan 8.250 nan 0.000 0.438 74 S N 0.267 115.829 115.700 -0.229 0.000 2.359 74 S HA -0.201 4.269 4.470 0.001 0.000 0.223 74 S C 1.982 176.494 174.600 -0.146 0.000 1.039 74 S CA 1.455 59.513 58.200 -0.236 0.000 1.042 74 S CB -0.347 62.622 63.200 -0.385 0.000 0.915 74 S HN 0.237 nan 8.310 nan 0.000 0.439 75 Y N 2.071 122.331 120.300 -0.068 0.000 2.114 75 Y HA -0.143 4.407 4.550 0.001 0.000 0.282 75 Y C 2.974 178.933 175.900 0.099 0.000 1.165 75 Y CA 1.516 59.622 58.100 0.010 0.000 1.148 75 Y CB -1.648 36.843 38.460 0.051 0.000 0.972 75 Y HN 0.275 nan 8.280 nan 0.000 0.504 76 T N 0.372 115.120 114.554 0.323 0.000 2.580 76 T HA -0.305 4.045 4.350 0.001 0.000 0.265 76 T C 1.970 176.753 174.700 0.138 0.000 1.063 76 T CA 2.009 64.275 62.100 0.276 0.000 1.170 76 T CB -0.436 68.579 68.868 0.244 0.000 0.863 76 T HN 0.298 nan 8.240 nan 0.000 0.418 77 K N 0.631 121.078 120.400 0.078 0.000 2.089 77 K HA -0.182 4.138 4.320 0.001 0.000 0.210 77 K C 2.346 178.967 176.600 0.035 0.000 1.048 77 K CA 1.465 57.776 56.287 0.039 0.000 0.926 77 K CB -0.396 32.109 32.500 0.008 0.000 0.714 77 K HN 0.228 nan 8.250 nan 0.000 0.448 78 L N 1.205 122.453 121.223 0.041 0.000 1.961 78 L HA -0.197 4.144 4.340 0.001 0.000 0.210 78 L C 2.146 179.024 176.870 0.013 0.000 1.072 78 L CA 1.562 56.418 54.840 0.027 0.000 0.749 78 L CB -0.675 41.413 42.059 0.048 0.000 0.889 78 L HN 0.184 nan 8.230 nan 0.000 0.432 79 L N -0.567 120.665 121.223 0.016 0.000 2.127 79 L HA -0.259 4.081 4.340 0.001 0.000 0.211 79 L C 2.723 179.613 176.870 0.034 0.000 1.089 79 L CA 1.539 56.363 54.840 -0.026 0.000 0.757 79 L CB -2.025 40.003 42.059 -0.053 0.000 0.899 79 L HN 0.501 nan 8.230 nan 0.000 0.434 80 C N -0.404 118.928 119.300 0.053 0.000 2.450 80 C HA -0.114 4.346 4.460 0.001 0.000 0.279 80 C C 2.425 177.427 174.990 0.022 0.000 1.335 80 C CA 0.214 59.258 59.018 0.043 0.000 1.749 80 C CB -0.532 27.234 27.740 0.044 0.000 1.963 80 C HN 0.515 nan 8.230 nan 0.000 0.501 81 D N 0.940 121.349 120.400 0.016 0.000 2.097 81 D HA -0.050 4.590 4.640 0.001 0.000 0.197 81 D C 1.916 178.220 176.300 0.006 0.000 0.984 81 D CA 1.140 55.144 54.000 0.007 0.000 0.826 81 D CB -0.336 40.466 40.800 0.003 0.000 0.973 81 D HN 0.425 nan 8.370 nan 0.000 0.460 82 I N 0.336 120.910 120.570 0.006 0.000 2.226 82 I HA -0.211 3.959 4.170 0.001 0.000 0.245 82 I C 2.290 178.420 176.117 0.021 0.000 1.100 82 I CA 0.640 61.945 61.300 0.007 0.000 1.374 82 I CB -0.104 37.892 38.000 -0.006 0.000 1.057 82 I HN -0.023 nan 8.210 nan 0.000 0.413 83 L N 0.238 121.480 121.223 0.032 0.000 2.141 83 L HA -0.177 4.163 4.340 0.001 0.000 0.209 83 L C 2.820 179.701 176.870 0.019 0.000 1.094 83 L CA 1.856 56.721 54.840 0.042 0.000 0.763 83 L CB -0.746 41.351 42.059 0.062 0.000 0.908 83 L HN 0.445 nan 8.230 nan 0.000 0.437 84 T N -2.655 111.903 114.554 0.007 0.000 2.851 84 T HA -0.186 4.164 4.350 0.001 0.000 0.262 84 T C 1.914 176.613 174.700 -0.001 0.000 1.043 84 T CA 0.926 63.023 62.100 -0.004 0.000 1.140 84 T CB -0.084 68.777 68.868 -0.012 0.000 0.872 84 T HN 0.186 nan 8.240 nan 0.000 0.446 85 K N 0.271 120.672 120.400 0.002 0.000 2.002 85 K HA -0.145 4.175 4.320 0.001 0.000 0.209 85 K C 2.567 179.171 176.600 0.006 0.000 1.048 85 K CA 1.378 57.666 56.287 0.003 0.000 0.930 85 K CB -0.082 32.419 32.500 0.003 0.000 0.714 85 K HN 0.297 nan 8.250 nan 0.000 0.438 86 Q N 0.181 119.988 119.800 0.012 0.000 2.062 86 Q HA 0.001 4.341 4.340 0.001 0.000 0.196 86 Q C 2.114 178.123 176.000 0.016 0.000 0.967 86 Q CA 1.043 56.856 55.803 0.016 0.000 0.832 86 Q CB 0.156 28.908 28.738 0.024 0.000 0.899 86 Q HN 0.380 nan 8.270 nan 0.000 0.442 87 L N 0.345 121.578 121.223 0.017 0.000 2.616 87 L HA 0.169 4.510 4.340 0.001 0.000 0.229 87 L C 0.495 177.366 176.870 0.003 0.000 1.110 87 L CA -0.133 54.714 54.840 0.013 0.000 0.884 87 L CB 0.082 42.152 42.059 0.019 0.000 1.115 87 L HN 0.286 nan 8.230 nan 0.000 0.481 88 N N 1.423 120.122 118.700 -0.001 0.000 2.776 88 N HA -0.191 4.549 4.740 0.001 0.000 0.249 88 N C -0.332 175.167 175.510 -0.018 0.000 1.111 88 N CA 0.453 53.498 53.050 -0.009 0.000 0.711 88 N CB -0.820 37.662 38.487 -0.008 0.000 1.065 88 N HN 0.293 nan 8.380 nan 0.000 0.556 89 I N 2.234 122.792 120.570 -0.019 0.000 2.312 89 I HA 0.266 4.436 4.170 0.001 0.000 0.290 89 I C -1.755 174.330 176.117 -0.053 0.000 1.008 89 I CA -1.731 59.547 61.300 -0.037 0.000 1.226 89 I CB 1.414 39.397 38.000 -0.029 0.000 1.371 89 I HN -0.056 nan 8.210 nan 0.000 0.468 90 P HA -0.033 nan 4.420 nan 0.000 0.266 90 P C 0.452 177.686 177.300 -0.110 0.000 1.195 90 P CA 0.004 63.052 63.100 -0.088 0.000 0.768 90 P CB 1.118 32.756 31.700 -0.104 0.000 0.838 91 A N 4.262 127.034 122.820 -0.081 0.000 1.940 91 A HA -0.224 4.096 4.320 0.001 0.000 0.219 91 A C 1.850 179.361 177.584 -0.121 0.000 1.176 91 A CA 1.829 53.823 52.037 -0.071 0.000 0.631 91 A CB -1.226 17.753 19.000 -0.034 0.000 0.814 91 A HN 0.742 nan 8.150 nan 0.000 0.446 92 N N -0.369 118.236 118.700 -0.159 0.000 2.512 92 N HA -0.117 4.624 4.740 0.001 0.000 0.183 92 N C 0.760 175.971 175.510 -0.499 0.000 1.073 92 N CA 0.630 53.547 53.050 -0.223 0.000 0.911 92 N CB -0.248 38.141 38.487 -0.163 0.000 0.964 92 N HN 0.505 nan 8.380 nan 0.000 0.447 93 R N 0.568 120.717 120.500 -0.584 0.000 2.935 93 R HA 0.393 4.733 4.340 0.001 0.000 0.354 93 R C -1.012 174.788 176.300 -0.833 0.000 1.206 93 R CA -0.181 55.255 56.100 -1.106 0.000 1.082 93 R CB 0.928 30.822 30.300 -0.677 0.000 1.431 93 R HN -0.034 nan 8.270 nan 0.000 0.582 94 V N 1.214 120.795 119.914 -0.554 0.000 2.668 94 V HA 0.334 4.454 4.120 0.001 0.000 0.304 94 V C -1.221 174.912 176.094 0.065 0.000 1.071 94 V CA -0.936 61.282 62.300 -0.137 0.000 0.894 94 V CB 2.087 33.881 31.823 -0.049 0.000 1.008 94 V HN 0.140 nan 8.190 nan 0.000 0.425 95 Y N 4.338 124.763 120.300 0.208 0.000 2.446 95 Y HA 0.735 5.286 4.550 0.001 0.000 0.338 95 Y C 0.090 176.008 175.900 0.031 0.000 1.055 95 Y CA -1.812 56.375 58.100 0.145 0.000 1.101 95 Y CB 2.030 40.578 38.460 0.146 0.000 1.221 95 Y HN 0.423 nan 8.280 nan 0.000 0.460 96 I N 3.672 124.322 120.570 0.134 0.000 2.500 96 I HA 0.262 4.433 4.170 0.001 0.000 0.286 96 I C -1.036 174.873 176.117 -0.346 0.000 1.063 96 I CA -0.862 60.355 61.300 -0.138 0.000 1.062 96 I CB 1.568 39.425 38.000 -0.238 0.000 1.223 96 I HN 0.474 nan 8.210 nan 0.000 0.435 97 N N 6.068 124.544 118.700 -0.373 0.000 2.414 97 N HA 0.327 5.067 4.740 0.001 0.000 0.256 97 N C -1.171 173.906 175.510 -0.721 0.000 1.029 97 N CA -0.263 52.487 53.050 -0.501 0.000 0.948 97 N CB 1.028 39.255 38.487 -0.432 0.000 1.102 97 N HN 0.350 nan 8.380 nan 0.000 0.496 98 Y N 1.763 121.803 120.300 -0.434 0.000 2.323 98 Y HA 0.338 4.888 4.550 0.001 0.000 0.331 98 Y C -0.393 175.235 175.900 -0.452 0.000 1.092 98 Y CA -0.350 57.571 58.100 -0.299 0.000 1.150 98 Y CB 0.832 39.236 38.460 -0.094 0.000 1.200 98 Y HN 0.365 nan 8.280 nan 0.000 0.472 99 Y N 1.210 121.606 120.300 0.160 0.000 2.406 99 Y HA 0.228 4.779 4.550 0.001 0.000 0.340 99 Y C -0.559 175.380 175.900 0.066 0.000 0.975 99 Y CA -1.689 56.463 58.100 0.086 0.000 1.056 99 Y CB 1.590 40.077 38.460 0.044 0.000 1.210 99 Y HN 0.496 nan 8.280 nan 0.000 0.448 100 D N 4.512 125.040 120.400 0.215 0.000 2.467 100 D HA 0.299 4.940 4.640 0.001 0.000 0.220 100 D C -0.642 175.710 176.300 0.087 0.000 1.103 100 D CA -0.048 54.022 54.000 0.116 0.000 0.886 100 D CB 0.505 41.355 40.800 0.083 0.000 1.025 100 D HN 0.541 nan 8.370 nan 0.000 0.514 101 L N 2.680 123.937 121.223 0.057 0.000 2.436 101 L HA 0.270 4.610 4.340 0.001 0.000 0.265 101 L C 1.103 177.980 176.870 0.013 0.000 1.168 101 L CA -0.566 54.290 54.840 0.027 0.000 0.815 101 L CB 0.584 42.648 42.059 0.007 0.000 1.109 101 L HN 0.220 nan 8.230 nan 0.000 0.462 102 N N 0.511 119.224 118.700 0.021 0.000 2.426 102 N HA 0.213 4.954 4.740 0.001 0.000 0.275 102 N C 0.614 176.150 175.510 0.042 0.000 1.019 102 N CA 0.120 53.185 53.050 0.025 0.000 0.941 102 N CB 2.046 40.550 38.487 0.029 0.000 1.123 102 N HN 0.771 nan 8.380 nan 0.000 0.486 103 A N 3.683 126.531 122.820 0.046 0.000 1.940 103 A HA -0.252 4.069 4.320 0.001 0.000 0.221 103 A C 1.967 179.643 177.584 0.153 0.000 1.190 103 A CA 2.390 54.494 52.037 0.112 0.000 0.647 103 A CB -0.721 18.347 19.000 0.113 0.000 0.821 103 A HN 0.757 nan 8.150 nan 0.000 0.457 104 A N -0.699 122.179 122.820 0.097 0.000 2.125 104 A HA -0.096 4.225 4.320 0.001 0.000 0.219 104 A C 1.368 179.000 177.584 0.080 0.000 1.156 104 A CA 1.370 53.456 52.037 0.082 0.000 0.671 104 A CB -0.375 18.656 19.000 0.053 0.000 0.794 104 A HN 0.547 nan 8.150 nan 0.000 0.459 105 N N -0.258 118.491 118.700 0.082 0.000 2.273 105 N HA 0.209 4.950 4.740 0.001 0.000 0.231 105 N C -0.899 174.670 175.510 0.099 0.000 1.134 105 N CA 0.269 53.361 53.050 0.069 0.000 0.856 105 N CB 1.177 39.687 38.487 0.039 0.000 1.068 105 N HN 0.117 nan 8.380 nan 0.000 0.510 106 V N 0.447 120.465 119.914 0.173 0.000 2.385 106 V HA 0.440 4.560 4.120 0.001 0.000 0.277 106 V C 0.614 176.905 176.094 0.330 0.000 1.012 106 V CA -1.118 61.338 62.300 0.261 0.000 0.832 106 V CB 1.243 33.259 31.823 0.323 0.000 1.028 106 V HN 0.156 nan 8.190 nan 0.000 0.436 107 G N 2.900 111.828 108.800 0.213 0.000 2.442 107 G HA2 0.381 4.342 3.960 0.001 0.000 0.249 107 G HA3 0.381 4.342 3.960 0.001 0.000 0.249 107 G C -1.253 173.808 174.900 0.269 0.000 1.263 107 G CA -0.053 45.142 45.100 0.158 0.000 0.846 107 G HN 0.778 nan 8.290 nan 0.000 0.555 108 W N 2.273 123.523 121.300 -0.082 0.000 3.800 108 W HA 0.369 5.029 4.660 0.000 0.000 0.299 108 W C 0.147 176.591 176.519 -0.126 0.000 1.231 108 W CA -0.932 56.364 57.345 -0.081 0.000 1.232 108 W CB 0.443 29.813 29.460 -0.150 0.000 1.291 108 W HN 0.815 nan 8.180 nan 0.000 0.514 109 N N 3.752 121.747 118.700 -1.174 0.000 2.696 109 N HA -0.261 4.479 4.740 0.001 0.000 0.249 109 N C 0.918 176.087 175.510 -0.569 0.000 1.090 109 N CA 1.948 54.336 53.050 -1.104 0.000 0.716 109 N CB -0.949 36.378 38.487 -1.933 0.000 1.020 109 N HN 1.611 nan 8.380 nan 0.000 0.548 110 G N -2.295 106.299 108.800 -0.343 0.000 2.259 110 G HA2 -0.219 3.742 3.960 0.001 0.000 0.217 110 G HA3 -0.219 3.742 3.960 0.001 0.000 0.217 110 G C -0.004 174.806 174.900 -0.149 0.000 1.001 110 G CA 0.653 45.626 45.100 -0.211 0.000 0.627 110 G HN 0.751 nan 8.290 nan 0.000 0.501 111 S N -1.263 114.341 115.700 -0.160 0.000 2.998 111 S HA 0.843 5.314 4.470 0.001 0.000 0.323 111 S C 0.308 174.860 174.600 -0.080 0.000 1.141 111 S CA 1.227 59.368 58.200 -0.097 0.000 0.873 111 S CB 1.177 64.323 63.200 -0.090 0.000 1.315 111 S HN 1.430 nan 8.310 nan 0.000 0.637 112 T N -1.148 113.370 114.554 -0.061 0.000 2.841 112 T HA 0.610 4.961 4.350 0.001 0.000 0.276 112 T C -0.058 174.567 174.700 -0.124 0.000 1.003 112 T CA -0.391 61.693 62.100 -0.026 0.000 0.995 112 T CB 0.349 69.254 68.868 0.062 0.000 1.260 112 T HN 0.359 nan 8.240 nan 0.000 0.581 113 F N 0.813 120.815 119.950 0.087 0.000 2.773 113 F HA 0.546 5.073 4.527 0.001 0.000 0.304 113 F C 1.559 177.373 175.800 0.023 0.000 1.129 113 F CA -0.293 57.734 58.000 0.044 0.000 1.378 113 F CB -0.427 38.564 39.000 -0.016 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 0.135 0.000 2.254 114 A HA 0.000 4.320 4.320 0.001 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