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_C 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 -0.204 0.000 1.140 0 M CA 0.000 55.072 55.300 -0.380 0.000 0.988 0 M CB 0.000 32.142 32.600 -0.763 0.000 1.302 1 P HA 0.461 nan 4.420 nan 0.000 0.272 1 P C -0.856 176.463 177.300 0.032 0.000 1.223 1 P CA -0.223 62.862 63.100 -0.026 0.000 0.784 1 P CB 1.325 33.006 31.700 -0.031 0.000 0.923 2 V N 2.730 122.687 119.914 0.072 0.000 2.686 2 V HA 0.436 4.556 4.120 -0.000 0.000 0.306 2 V C -0.808 175.386 176.094 0.166 0.000 1.065 2 V CA -0.434 61.931 62.300 0.107 0.000 0.894 2 V CB 1.724 33.598 31.823 0.084 0.000 1.004 2 V HN 0.541 nan 8.190 nan 0.000 0.424 3 F N 4.199 124.165 119.950 0.027 0.000 2.536 3 F HA 0.768 5.295 4.527 0.000 0.000 0.322 3 F C -0.042 175.780 175.800 0.037 0.000 1.144 3 F CA -0.127 57.879 58.000 0.011 0.000 0.924 3 F CB 1.974 40.967 39.000 -0.012 0.000 1.181 3 F HN 0.594 nan 8.300 nan 0.000 0.438 4 T N 4.964 119.051 114.554 -0.779 0.000 2.887 4 T HA 0.770 5.120 4.350 -0.000 0.000 0.288 4 T C -0.842 173.356 174.700 -0.837 0.000 1.021 4 T CA -0.688 61.053 62.100 -0.597 0.000 1.000 4 T CB 1.513 70.226 68.868 -0.258 0.000 1.034 4 T HN 0.522 nan 8.240 nan 0.000 0.467 5 I N 2.258 122.519 120.570 -0.514 0.000 2.389 5 I HA 0.479 4.649 4.170 -0.000 0.000 0.288 5 I C -0.006 175.972 176.117 -0.232 0.000 0.999 5 I CA -0.971 60.135 61.300 -0.324 0.000 1.129 5 I CB 1.847 39.770 38.000 -0.129 0.000 1.288 5 I HN 0.527 nan 8.210 nan 0.000 0.444 6 R N 3.725 124.122 120.500 -0.171 0.000 2.337 6 R HA 0.577 4.917 4.340 -0.000 0.000 0.319 6 R C -0.515 175.748 176.300 -0.061 0.000 0.954 6 R CA -0.398 55.624 56.100 -0.129 0.000 0.840 6 R CB 2.051 32.283 30.300 -0.113 0.000 1.164 6 R HN 0.568 nan 8.270 nan 0.000 0.472 7 T N 0.258 114.784 114.554 -0.047 0.000 2.896 7 T HA 0.184 4.534 4.350 -0.000 0.000 0.297 7 T C 0.307 175.000 174.700 -0.011 0.000 1.108 7 T CA -0.845 61.246 62.100 -0.016 0.000 1.004 7 T CB 1.079 69.940 68.868 -0.011 0.000 1.159 7 T HN 0.659 nan 8.240 nan 0.000 0.499 8 N N 1.519 120.220 118.700 0.002 0.000 2.422 8 N HA 0.069 4.809 4.740 -0.000 0.000 0.181 8 N C 0.590 176.099 175.510 -0.000 0.000 1.080 8 N CA 0.023 53.074 53.050 0.002 0.000 0.893 8 N CB -0.562 37.931 38.487 0.010 0.000 0.973 8 N HN 0.323 nan 8.380 nan 0.000 0.456 9 V N 1.372 121.285 119.914 -0.002 0.000 2.928 9 V HA -0.114 4.006 4.120 -0.000 0.000 0.307 9 V C 0.665 176.759 176.094 -0.001 0.000 1.105 9 V CA -0.532 61.767 62.300 -0.002 0.000 1.223 9 V CB 0.112 31.934 31.823 -0.002 0.000 0.930 9 V HN 0.368 nan 8.190 nan 0.000 0.499 10 C N 6.312 125.613 119.300 0.001 0.000 2.601 10 C HA 0.212 4.672 4.460 -0.000 0.000 0.409 10 C C 2.154 177.147 174.990 0.005 0.000 1.293 10 C CA -0.711 58.309 59.018 0.002 0.000 2.101 10 C CB 0.348 28.089 27.740 0.003 0.000 2.639 10 C HN 1.052 nan 8.230 nan 0.000 0.592 11 R N 1.593 122.096 120.500 0.006 0.000 2.153 11 R HA -0.233 4.107 4.340 -0.000 0.000 0.252 11 R C 0.845 177.152 176.300 0.011 0.000 1.158 11 R CA 2.575 58.681 56.100 0.010 0.000 0.975 11 R CB -0.803 29.504 30.300 0.011 0.000 0.871 11 R HN 0.765 nan 8.270 nan 0.000 0.450 12 D N 0.351 120.757 120.400 0.009 0.000 2.350 12 D HA -0.001 4.639 4.640 -0.000 0.000 0.216 12 D C 0.686 176.991 176.300 0.008 0.000 0.968 12 D CA 0.906 54.911 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 0.289 nan 8.370 nan 0.000 0.520 13 S N -0.707 114.998 115.700 0.008 0.000 2.556 13 S HA 0.111 4.581 4.470 -0.000 0.000 0.216 13 S C 0.308 174.915 174.600 0.012 0.000 0.970 13 S CA -0.301 57.903 58.200 0.008 0.000 0.912 13 S CB 0.910 64.113 63.200 0.005 0.000 0.790 13 S HN -0.024 nan 8.310 nan 0.000 0.504 14 V N 4.687 124.609 119.914 0.014 0.000 2.370 14 V HA 0.189 4.309 4.120 -0.000 0.000 0.257 14 V C -2.328 173.779 176.094 0.021 0.000 1.064 14 V CA -1.884 60.428 62.300 0.020 0.000 0.975 14 V CB -0.295 31.541 31.823 0.022 0.000 1.067 14 V HN 0.151 nan 8.190 nan 0.000 0.485 15 P HA -0.004 nan 4.420 nan 0.000 0.262 15 P C 0.618 177.932 177.300 0.024 0.000 1.182 15 P CA 0.031 63.143 63.100 0.020 0.000 0.761 15 P CB 0.430 32.143 31.700 0.021 0.000 0.795 16 D N 1.395 121.807 120.400 0.020 0.000 2.371 16 D HA -0.106 4.534 4.640 -0.000 0.000 0.234 16 D C 0.960 177.274 176.300 0.023 0.000 1.049 16 D CA 0.963 54.976 54.000 0.022 0.000 0.907 16 D CB -0.514 40.297 40.800 0.017 0.000 0.891 16 D HN 0.417 nan 8.370 nan 0.000 0.531 17 T N -2.554 112.014 114.554 0.023 0.000 3.034 17 T HA 0.082 4.432 4.350 -0.000 0.000 0.248 17 T C 2.210 176.928 174.700 0.030 0.000 1.040 17 T CA -0.176 61.937 62.100 0.023 0.000 1.107 17 T CB -0.492 68.387 68.868 0.018 0.000 0.932 17 T HN 0.077 nan 8.240 nan 0.000 0.474 18 L N 0.357 121.602 121.223 0.036 0.000 2.077 18 L HA -0.213 4.127 4.340 -0.000 0.000 0.231 18 L C 2.604 179.510 176.870 0.059 0.000 1.100 18 L CA 1.749 56.618 54.840 0.049 0.000 0.819 18 L CB -0.789 41.306 42.059 0.060 0.000 0.913 18 L HN 0.291 nan 8.230 nan 0.000 0.446 19 L N -0.613 120.646 121.223 0.060 0.000 1.956 19 L HA -0.270 4.070 4.340 -0.000 0.000 0.216 19 L C 2.735 179.635 176.870 0.051 0.000 1.073 19 L CA 2.057 56.936 54.840 0.065 0.000 0.762 19 L CB -1.304 40.789 42.059 0.057 0.000 0.889 19 L HN 0.176 nan 8.230 nan 0.000 0.433 20 S N -1.086 114.635 115.700 0.036 0.000 2.382 20 S HA -0.197 4.273 4.470 -0.000 0.000 0.228 20 S C 1.739 176.353 174.600 0.023 0.000 1.027 20 S CA 1.081 59.297 58.200 0.027 0.000 0.991 20 S CB -0.288 62.924 63.200 0.020 0.000 0.823 20 S HN 0.482 nan 8.310 nan 0.000 0.469 21 D N 1.203 121.617 120.400 0.024 0.000 2.087 21 D HA -0.095 4.545 4.640 -0.000 0.000 0.192 21 D C 1.834 178.139 176.300 0.009 0.000 0.993 21 D CA 1.111 55.121 54.000 0.017 0.000 0.828 21 D CB -0.098 40.715 40.800 0.020 0.000 0.968 21 D HN 0.309 nan 8.370 nan 0.000 0.448 22 L N 0.324 121.558 121.223 0.020 0.000 2.275 22 L HA -0.107 4.233 4.340 -0.000 0.000 0.215 22 L C 2.589 179.454 176.870 -0.008 0.000 1.119 22 L CA 0.768 55.604 54.840 -0.007 0.000 0.790 22 L CB -0.270 41.822 42.059 0.055 0.000 0.919 22 L HN 0.004 nan 8.230 nan 0.000 0.443 23 T N -0.790 113.776 114.554 0.020 0.000 2.770 23 T HA -0.185 4.165 4.350 -0.000 0.000 0.263 23 T C 1.934 176.637 174.700 0.005 0.000 1.039 23 T CA 1.164 63.276 62.100 0.019 0.000 1.142 23 T CB -0.002 68.882 68.868 0.028 0.000 0.868 23 T HN 0.198 nan 8.240 nan 0.000 0.435 24 K N 0.531 120.934 120.400 0.005 0.000 2.057 24 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 24 K C 2.518 179.117 176.600 -0.002 0.000 1.049 24 K CA 1.075 57.363 56.287 0.003 0.000 0.931 24 K CB 0.048 32.550 32.500 0.004 0.000 0.714 24 K HN 0.126 nan 8.250 nan 0.000 0.440 25 Q N 0.576 120.370 119.800 -0.011 0.000 2.016 25 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 25 Q C 2.301 178.291 176.000 -0.015 0.000 0.978 25 Q CA 1.297 57.091 55.803 -0.016 0.000 0.833 25 Q CB -0.328 28.391 28.738 -0.031 0.000 0.895 25 Q HN 0.365 nan 8.270 nan 0.000 0.427 26 L N 0.393 121.588 121.223 -0.046 0.000 2.079 26 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 26 L C 2.470 179.334 176.870 -0.010 0.000 1.081 26 L CA 1.062 55.869 54.840 -0.055 0.000 0.752 26 L CB -0.715 41.278 42.059 -0.110 0.000 0.896 26 L HN 0.147 nan 8.230 nan 0.000 0.433 27 A N 0.390 123.208 122.820 -0.003 0.000 1.873 27 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 27 A C 2.317 179.914 177.584 0.022 0.000 1.193 27 A CA 2.151 54.194 52.037 0.011 0.000 0.629 27 A CB -0.433 18.573 19.000 0.011 0.000 0.826 27 A HN 0.353 nan 8.150 nan 0.000 0.447 28 K N -0.548 119.865 120.400 0.021 0.000 1.973 28 K HA -0.035 4.285 4.320 -0.000 0.000 0.212 28 K C 2.432 179.059 176.600 0.046 0.000 1.047 28 K CA 1.119 57.421 56.287 0.025 0.000 0.937 28 K CB -0.518 31.992 32.500 0.016 0.000 0.721 28 K HN 0.426 nan 8.250 nan 0.000 0.440 29 A N 1.463 124.325 122.820 0.069 0.000 1.873 29 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 29 A C 2.337 180.050 177.584 0.215 0.000 1.269 29 A CA 3.207 55.331 52.037 0.145 0.000 0.671 29 A CB -1.665 17.480 19.000 0.242 0.000 0.842 29 A HN 0.588 nan 8.150 nan 0.000 0.460 30 T N -3.511 111.175 114.554 0.219 0.000 3.118 30 T HA 0.361 4.711 4.350 -0.000 0.000 0.260 30 T C 1.430 176.181 174.700 0.085 0.000 1.139 30 T CA 1.114 63.326 62.100 0.188 0.000 1.085 30 T CB -0.466 68.427 68.868 0.042 0.000 0.934 30 T HN 2.013 nan 8.240 nan 0.000 0.518 31 G N 1.464 110.299 108.800 0.057 0.000 2.249 31 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.273 31 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.273 31 G C -0.148 174.763 174.900 0.018 0.000 1.036 31 G CA 0.307 45.425 45.100 0.031 0.000 0.824 31 G HN 0.654 nan 8.290 nan 0.000 0.504 32 K N 0.060 120.469 120.400 0.015 0.000 2.203 32 K HA 0.437 4.757 4.320 -0.000 0.000 0.251 32 K C -2.486 174.133 176.600 0.032 0.000 0.944 32 K CA -2.222 54.068 56.287 0.005 0.000 0.829 32 K CB 1.761 34.247 32.500 -0.023 0.000 1.125 32 K HN -0.105 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 0.425 63.588 63.100 0.106 0.000 0.760 33 P CB 0.566 32.426 31.700 0.266 0.000 0.762 34 A N 4.694 127.531 122.820 0.028 0.000 2.024 34 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 34 A C 1.901 179.472 177.584 -0.022 0.000 1.164 34 A CA 1.774 53.815 52.037 0.007 0.000 0.643 34 A CB -0.848 18.152 19.000 0.001 0.000 0.806 34 A HN 0.709 nan 8.150 nan 0.000 0.451 35 E N -1.971 118.181 120.200 -0.079 0.000 2.208 35 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 35 E C 0.895 177.321 176.600 -0.289 0.000 0.988 35 E CA 0.970 57.250 56.400 -0.201 0.000 0.828 35 E CB -0.396 29.110 29.700 -0.323 0.000 0.763 35 E HN 0.676 nan 8.360 nan 0.000 0.478 36 Y N 1.017 121.277 120.300 -0.067 0.000 2.470 36 Y HA 0.349 4.899 4.550 -0.000 0.000 0.284 36 Y C 0.339 176.186 175.900 -0.089 0.000 1.188 36 Y CA -0.185 57.843 58.100 -0.121 0.000 1.269 36 Y CB 0.325 38.670 38.460 -0.192 0.000 1.094 36 Y HN -0.019 nan 8.280 nan 0.000 0.518 37 I N 0.538 121.145 120.570 0.061 0.000 2.377 37 I HA 0.570 4.740 4.170 -0.000 0.000 0.293 37 I C -0.157 175.995 176.117 0.059 0.000 0.987 37 I CA -0.936 60.397 61.300 0.054 0.000 1.185 37 I CB 1.442 39.468 38.000 0.042 0.000 1.341 37 I HN -0.067 nan 8.210 nan 0.000 0.455 38 A N 7.121 129.988 122.820 0.078 0.000 2.343 38 A HA 0.837 5.157 4.320 -0.000 0.000 0.316 38 A C -0.974 176.678 177.584 0.113 0.000 1.104 38 A CA -0.410 51.677 52.037 0.083 0.000 0.768 38 A CB 0.954 20.002 19.000 0.080 0.000 1.213 38 A HN 0.540 nan 8.150 nan 0.000 0.456 39 I N 1.471 122.112 120.570 0.118 0.000 2.474 39 I HA 0.369 4.539 4.170 -0.000 0.000 0.294 39 I C 0.011 176.227 176.117 0.164 0.000 1.005 39 I CA 0.022 61.421 61.300 0.166 0.000 1.113 39 I CB 1.785 39.894 38.000 0.182 0.000 1.289 39 I HN 0.777 nan 8.210 nan 0.000 0.436 40 H N 6.386 125.462 119.070 0.010 0.000 2.727 40 H HA 0.603 5.159 4.556 -0.000 0.000 0.330 40 H C -1.294 174.006 175.328 -0.047 0.000 0.986 40 H CA -0.733 55.303 56.048 -0.020 0.000 1.251 40 H CB 1.195 30.934 29.762 -0.038 0.000 1.493 40 H HN 0.435 nan 8.280 nan 0.000 0.515 41 I N 6.348 126.994 120.570 0.127 0.000 2.362 41 I HA 0.181 4.351 4.170 -0.000 0.000 0.289 41 I C -0.569 175.497 176.117 -0.086 0.000 0.994 41 I CA -0.958 60.327 61.300 -0.025 0.000 1.158 41 I CB 1.842 39.867 38.000 0.041 0.000 1.315 41 I HN 0.334 nan 8.210 nan 0.000 0.451 42 V N 8.393 128.192 119.914 -0.190 0.000 2.289 42 V HA 0.331 4.451 4.120 -0.000 0.000 0.272 42 V C -2.086 173.960 176.094 -0.080 0.000 1.026 42 V CA -1.203 61.003 62.300 -0.156 0.000 0.807 42 V CB 0.871 32.539 31.823 -0.258 0.000 1.044 42 V HN 0.590 nan 8.190 nan 0.000 0.443 43 P HA 0.425 nan 4.420 nan 0.000 0.325 43 P C -0.343 176.949 177.300 -0.012 0.000 1.298 43 P CA -0.164 62.924 63.100 -0.019 0.000 0.771 43 P CB 1.005 32.702 31.700 -0.005 0.000 1.389 44 D N -3.569 116.827 120.400 -0.006 0.000 3.059 44 D HA -0.140 4.500 4.640 -0.000 0.000 0.222 44 D C 0.082 176.380 176.300 -0.004 0.000 1.185 44 D CA 1.103 55.102 54.000 -0.002 0.000 0.904 44 D CB -1.139 39.662 40.800 0.001 0.000 1.122 44 D HN 0.399 nan 8.370 nan 0.000 0.410 45 Q N -0.172 119.623 119.800 -0.009 0.000 2.394 45 Q HA 0.356 4.696 4.340 -0.000 0.000 0.248 45 Q C 1.001 176.999 176.000 -0.003 0.000 0.992 45 Q CA -0.044 55.753 55.803 -0.009 0.000 0.888 45 Q CB 0.833 29.560 28.738 -0.019 0.000 1.257 45 Q HN 0.375 nan 8.270 nan 0.000 0.462 46 I N 4.180 124.748 120.570 -0.003 0.000 2.278 46 I HA 0.168 4.338 4.170 -0.000 0.000 0.296 46 I C 0.215 176.333 176.117 0.001 0.000 1.121 46 I CA 0.073 61.373 61.300 0.000 0.000 1.267 46 I CB -0.290 37.710 38.000 -0.001 0.000 1.447 46 I HN 0.350 nan 8.210 nan 0.000 0.509 47 M N 3.990 123.595 119.600 0.008 0.000 2.569 47 M HA 0.694 5.174 4.480 -0.000 0.000 0.279 47 M C -0.966 175.351 176.300 0.028 0.000 1.253 47 M CA -0.635 54.672 55.300 0.013 0.000 0.867 47 M CB 2.497 35.107 32.600 0.017 0.000 1.727 47 M HN 0.280 nan 8.290 nan 0.000 0.467 48 S N 0.600 116.315 115.700 0.025 0.000 2.599 48 S HA 0.903 5.373 4.470 -0.000 0.000 0.287 48 S C -1.444 173.197 174.600 0.069 0.000 1.105 48 S CA -0.635 57.594 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 0.701 nan 8.310 nan 0.000 0.482 49 F N 0.699 120.624 119.950 -0.042 0.000 2.585 49 F HA 0.615 5.142 4.527 0.000 0.000 0.319 49 F C 0.807 176.576 175.800 -0.053 0.000 1.165 49 F CA 0.157 58.117 58.000 -0.068 0.000 0.949 49 F CB 1.497 40.428 39.000 -0.115 0.000 1.218 49 F HN 1.201 nan 8.300 nan 0.000 0.453 50 G N 3.794 112.706 108.800 0.187 0.000 2.258 50 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.274 50 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.274 50 G C 0.434 175.385 174.900 0.085 0.000 1.021 50 G CA 0.730 45.922 45.100 0.154 0.000 0.798 50 G HN 1.042 nan 8.290 nan 0.000 0.507 51 D N -1.770 118.664 120.400 0.055 0.000 3.051 51 D HA -0.156 4.484 4.640 -0.000 0.000 0.218 51 D C 0.246 176.570 176.300 0.041 0.000 1.129 51 D CA 1.948 55.969 54.000 0.035 0.000 0.868 51 D CB -1.344 39.472 40.800 0.026 0.000 1.100 51 D HN 1.182 nan 8.370 nan 0.000 0.429 52 S N -1.182 114.555 115.700 0.061 0.000 2.521 52 S HA 0.572 5.042 4.470 -0.000 0.000 0.295 52 S C 0.984 175.614 174.600 0.050 0.000 1.098 52 S CA 0.273 58.501 58.200 0.046 0.000 0.999 52 S CB 1.478 64.703 63.200 0.041 0.000 1.034 52 S HN 0.152 nan 8.310 nan 0.000 0.483 53 T N 0.848 115.420 114.554 0.030 0.000 3.235 53 T HA 0.245 4.595 4.350 -0.000 0.000 0.251 53 T C -0.021 174.691 174.700 0.019 0.000 1.060 53 T CA -0.354 61.762 62.100 0.027 0.000 0.949 53 T CB -0.548 68.330 68.868 0.017 0.000 1.020 53 T HN 0.470 nan 8.240 nan 0.000 0.564 54 D N 2.817 123.226 120.400 0.015 0.000 2.360 54 D HA 0.274 4.914 4.640 -0.000 0.000 0.242 54 D C -2.472 173.824 176.300 -0.006 0.000 1.184 54 D CA -1.749 52.250 54.000 -0.002 0.000 0.930 54 D CB 0.237 41.029 40.800 -0.014 0.000 1.161 54 D HN 0.057 nan 8.370 nan 0.000 0.447 55 P HA -0.029 nan 4.420 nan 0.000 0.258 55 P C -0.553 176.718 177.300 -0.047 0.000 1.172 55 P CA 0.243 63.328 63.100 -0.024 0.000 0.762 55 P CB 0.070 31.753 31.700 -0.028 0.000 0.764 56 C N 2.012 121.298 119.300 -0.022 0.000 3.336 56 C HA 0.965 5.425 4.460 -0.000 0.000 0.339 56 C C -1.172 173.829 174.990 0.019 0.000 1.468 56 C CA -0.876 58.122 59.018 -0.032 0.000 1.287 56 C CB 1.243 29.027 27.740 0.075 0.000 1.682 56 C HN 0.650 nan 8.230 nan 0.000 0.451 57 A N -0.068 122.783 122.820 0.051 0.000 2.594 57 A HA 0.749 5.069 4.320 -0.000 0.000 0.296 57 A C -1.750 175.902 177.584 0.113 0.000 1.061 57 A CA -0.338 51.734 52.037 0.058 0.000 0.689 57 A CB 1.238 20.253 19.000 0.024 0.000 1.280 57 A HN 1.782 nan 8.150 nan 0.000 0.406 58 V N 1.400 121.358 119.914 0.075 0.000 2.376 58 V HA 0.441 4.561 4.120 -0.000 0.000 0.287 58 V C -0.209 175.877 176.094 -0.014 0.000 1.015 58 V CA -0.469 61.887 62.300 0.094 0.000 0.834 58 V CB 0.707 32.584 31.823 0.090 0.000 1.001 58 V HN 1.103 nan 8.190 nan 0.000 0.428 59 C N 2.845 122.126 119.300 -0.032 0.000 2.531 59 C HA 0.972 5.432 4.460 -0.000 0.000 0.369 59 C C 0.382 175.261 174.990 -0.184 0.000 1.258 59 C CA -0.687 58.219 59.018 -0.187 0.000 1.876 59 C CB 1.730 29.380 27.740 -0.151 0.000 2.256 59 C HN 0.908 nan 8.230 nan 0.000 0.510 60 S N 0.360 115.893 115.700 -0.278 0.000 2.562 60 S HA 0.636 5.106 4.470 -0.000 0.000 0.274 60 S C -1.503 173.053 174.600 -0.074 0.000 1.160 60 S CA -0.503 57.607 58.200 -0.150 0.000 0.933 60 S CB 1.229 64.444 63.200 0.026 0.000 1.100 60 S HN 0.824 nan 8.310 nan 0.000 0.468 61 L N 2.814 124.032 121.223 -0.009 0.000 2.342 61 L HA 0.760 5.100 4.340 -0.000 0.000 0.276 61 L C -1.141 175.833 176.870 0.173 0.000 0.997 61 L CA -0.376 54.556 54.840 0.154 0.000 0.838 61 L CB 0.600 42.755 42.059 0.159 0.000 1.224 61 L HN 0.991 nan 8.230 nan 0.000 0.416 62 C N 3.034 122.441 119.300 0.178 0.000 2.303 62 C HA 0.859 5.319 4.460 -0.000 0.000 0.326 62 C C 0.384 175.423 174.990 0.082 0.000 1.285 62 C CA -0.609 58.517 59.018 0.180 0.000 1.675 62 C CB 0.372 28.191 27.740 0.131 0.000 2.289 62 C HN 0.875 nan 8.230 nan 0.000 0.512 63 S N 2.025 117.762 115.700 0.063 0.000 2.536 63 S HA 0.575 5.045 4.470 -0.000 0.000 0.271 63 S C -0.927 173.655 174.600 -0.030 0.000 1.134 63 S CA -0.493 57.698 58.200 -0.014 0.000 0.897 63 S CB 0.687 63.870 63.200 -0.028 0.000 1.094 63 S HN 0.623 nan 8.310 nan 0.000 0.473 64 I N 4.802 125.309 120.570 -0.105 0.000 2.278 64 I HA 0.433 4.603 4.170 -0.000 0.000 0.300 64 I C 1.087 177.156 176.117 -0.079 0.000 1.174 64 I CA 0.755 61.990 61.300 -0.108 0.000 1.347 64 I CB -0.713 37.159 38.000 -0.214 0.000 1.473 64 I HN 0.996 nan 8.210 nan 0.000 0.595 65 G N 4.905 113.689 108.800 -0.027 0.000 2.660 65 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.247 65 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.247 65 G C 0.301 175.206 174.900 0.010 0.000 1.328 65 G CA -0.713 44.381 45.100 -0.010 0.000 0.884 65 G HN 0.446 nan 8.290 nan 0.000 0.531 66 K N -2.078 118.340 120.400 0.030 0.000 3.274 66 K HA -0.171 4.149 4.320 -0.000 0.000 0.300 66 K C 0.416 177.109 176.600 0.154 0.000 1.230 66 K CA 1.744 58.083 56.287 0.086 0.000 0.884 66 K CB -1.373 31.171 32.500 0.074 0.000 1.242 66 K HN 0.873 nan 8.250 nan 0.000 0.467 67 I N 0.351 120.978 120.570 0.094 0.000 2.436 67 I HA 0.589 4.759 4.170 -0.000 0.000 0.289 67 I C 0.983 177.123 176.117 0.038 0.000 1.010 67 I CA -0.163 61.194 61.300 0.095 0.000 1.098 67 I CB 1.657 39.710 38.000 0.088 0.000 1.266 67 I HN 0.216 nan 8.210 nan 0.000 0.434 68 G N 3.381 112.179 108.800 -0.003 0.000 2.570 68 G HA2 0.493 4.453 3.960 -0.000 0.000 0.310 68 G HA3 0.493 4.453 3.960 -0.000 0.000 0.310 68 G C 0.321 175.173 174.900 -0.079 0.000 1.266 68 G CA 0.075 45.154 45.100 -0.035 0.000 0.825 68 G HN 0.634 nan 8.290 nan 0.000 0.483 69 G N 0.484 109.242 108.800 -0.070 0.000 2.770 69 G HA2 0.133 4.093 3.960 -0.000 0.000 0.212 69 G HA3 0.133 4.093 3.960 -0.000 0.000 0.212 69 G C 0.261 175.090 174.900 -0.120 0.000 1.357 69 G CA 1.814 46.866 45.100 -0.080 0.000 0.837 69 G HN 0.582 nan 8.290 nan 0.000 0.610 70 P HA -0.147 nan 4.420 nan 0.000 0.218 70 P C 1.417 178.575 177.300 -0.235 0.000 1.146 70 P CA 1.509 64.522 63.100 -0.145 0.000 0.813 70 P CB -0.037 31.593 31.700 -0.115 0.000 0.778 71 Q N 0.384 120.023 119.800 -0.268 0.000 1.975 71 Q HA -0.161 4.179 4.340 -0.000 0.000 0.205 71 Q C 2.203 177.819 176.000 -0.640 0.000 0.990 71 Q CA 1.728 57.236 55.803 -0.491 0.000 0.845 71 Q CB -1.123 27.441 28.738 -0.290 0.000 0.913 71 Q HN 0.240 nan 8.270 nan 0.000 0.420 72 N N 0.584 119.034 118.700 -0.415 0.000 2.132 72 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 72 N C 1.363 176.639 175.510 -0.389 0.000 1.015 72 N CA 1.380 54.041 53.050 -0.648 0.000 0.864 72 N CB -0.163 37.883 38.487 -0.736 0.000 1.006 72 N HN 0.282 nan 8.380 nan 0.000 0.430 73 K N 0.182 120.439 120.400 -0.238 0.000 2.002 73 K HA -0.022 4.298 4.320 -0.000 0.000 0.209 73 K C 2.217 178.748 176.600 -0.113 0.000 1.048 73 K CA 1.088 57.309 56.287 -0.112 0.000 0.930 73 K CB -0.374 32.069 32.500 -0.095 0.000 0.714 73 K HN 0.047 nan 8.250 nan 0.000 0.438 74 S N 0.266 115.829 115.700 -0.228 0.000 2.359 74 S HA -0.201 4.269 4.470 -0.000 0.000 0.223 74 S C 1.984 176.498 174.600 -0.144 0.000 1.039 74 S CA 1.457 59.517 58.200 -0.234 0.000 1.042 74 S CB -0.350 62.620 63.200 -0.383 0.000 0.915 74 S HN 0.238 nan 8.310 nan 0.000 0.439 75 Y N 2.067 122.327 120.300 -0.066 0.000 2.114 75 Y HA -0.143 4.407 4.550 -0.000 0.000 0.282 75 Y C 2.971 178.932 175.900 0.102 0.000 1.165 75 Y CA 1.513 59.621 58.100 0.013 0.000 1.148 75 Y CB -1.647 36.848 38.460 0.059 0.000 0.972 75 Y HN 0.275 nan 8.280 nan 0.000 0.504 76 T N 0.356 115.106 114.554 0.326 0.000 2.580 76 T HA -0.301 4.049 4.350 -0.000 0.000 0.265 76 T C 1.970 176.754 174.700 0.139 0.000 1.063 76 T CA 1.995 64.262 62.100 0.279 0.000 1.170 76 T CB -0.426 68.590 68.868 0.247 0.000 0.863 76 T HN 0.300 nan 8.240 nan 0.000 0.418 77 K N 0.638 121.085 120.400 0.079 0.000 2.074 77 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 77 K C 2.343 178.964 176.600 0.035 0.000 1.048 77 K CA 1.437 57.748 56.287 0.040 0.000 0.926 77 K CB -0.387 32.118 32.500 0.009 0.000 0.713 77 K HN 0.230 nan 8.250 nan 0.000 0.444 78 L N 1.196 122.445 121.223 0.043 0.000 1.961 78 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 78 L C 2.136 179.014 176.870 0.013 0.000 1.072 78 L CA 1.549 56.406 54.840 0.028 0.000 0.749 78 L CB -0.672 41.417 42.059 0.050 0.000 0.889 78 L HN 0.179 nan 8.230 nan 0.000 0.432 79 L N -0.546 120.687 121.223 0.017 0.000 2.127 79 L HA -0.260 4.080 4.340 -0.000 0.000 0.211 79 L C 2.716 179.606 176.870 0.034 0.000 1.089 79 L CA 1.515 56.339 54.840 -0.026 0.000 0.757 79 L CB -2.029 39.998 42.059 -0.053 0.000 0.899 79 L HN 0.503 nan 8.230 nan 0.000 0.434 80 C N -0.438 118.894 119.300 0.053 0.000 2.450 80 C HA -0.109 4.351 4.460 -0.000 0.000 0.279 80 C C 2.420 177.423 174.990 0.021 0.000 1.335 80 C CA 0.187 59.230 59.018 0.043 0.000 1.749 80 C CB -0.512 27.254 27.740 0.043 0.000 1.963 80 C HN 0.513 nan 8.230 nan 0.000 0.501 81 D N 0.957 121.367 120.400 0.016 0.000 2.097 81 D HA -0.050 4.590 4.640 -0.000 0.000 0.197 81 D C 1.918 178.222 176.300 0.006 0.000 0.984 81 D CA 1.143 55.147 54.000 0.007 0.000 0.826 81 D CB -0.335 40.467 40.800 0.004 0.000 0.973 81 D HN 0.421 nan 8.370 nan 0.000 0.460 82 I N 0.341 120.914 120.570 0.006 0.000 2.226 82 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 82 I C 2.290 178.419 176.117 0.021 0.000 1.100 82 I CA 0.643 61.947 61.300 0.007 0.000 1.374 82 I CB -0.105 37.892 38.000 -0.006 0.000 1.057 82 I HN -0.020 nan 8.210 nan 0.000 0.413 83 L N 0.232 121.475 121.223 0.032 0.000 2.141 83 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 83 L C 2.822 179.703 176.870 0.018 0.000 1.094 83 L CA 1.869 56.734 54.840 0.041 0.000 0.763 83 L CB -0.754 41.342 42.059 0.062 0.000 0.908 83 L HN 0.444 nan 8.230 nan 0.000 0.437 84 T N -2.671 111.887 114.554 0.007 0.000 2.851 84 T HA -0.187 4.163 4.350 -0.000 0.000 0.262 84 T C 1.912 176.611 174.700 -0.002 0.000 1.043 84 T CA 0.931 63.028 62.100 -0.005 0.000 1.140 84 T CB -0.086 68.774 68.868 -0.013 0.000 0.872 84 T HN 0.186 nan 8.240 nan 0.000 0.446 85 K N 0.280 120.681 120.400 0.002 0.000 2.002 85 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 85 K C 2.574 179.177 176.600 0.006 0.000 1.048 85 K CA 1.378 57.667 56.287 0.003 0.000 0.930 85 K CB -0.085 32.417 32.500 0.003 0.000 0.714 85 K HN 0.294 nan 8.250 nan 0.000 0.438 86 Q N 0.192 119.999 119.800 0.012 0.000 2.062 86 Q HA -0.003 4.337 4.340 -0.000 0.000 0.196 86 Q C 2.117 178.126 176.000 0.015 0.000 0.967 86 Q CA 1.061 56.873 55.803 0.016 0.000 0.832 86 Q CB 0.145 28.898 28.738 0.024 0.000 0.899 86 Q HN 0.381 nan 8.270 nan 0.000 0.442 87 L N 0.324 121.557 121.223 0.016 0.000 2.616 87 L HA 0.170 4.510 4.340 -0.000 0.000 0.229 87 L C 0.492 177.364 176.870 0.002 0.000 1.110 87 L CA -0.136 54.712 54.840 0.012 0.000 0.884 87 L CB 0.085 42.154 42.059 0.018 0.000 1.115 87 L HN 0.285 nan 8.230 nan 0.000 0.481 88 N N 1.428 120.127 118.700 -0.001 0.000 2.776 88 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 88 N C -0.332 175.167 175.510 -0.019 0.000 1.111 88 N CA 0.446 53.490 53.050 -0.009 0.000 0.711 88 N CB -0.820 37.661 38.487 -0.008 0.000 1.065 88 N HN 0.293 nan 8.380 nan 0.000 0.556 89 I N 2.262 122.820 120.570 -0.020 0.000 2.312 89 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 89 I C -1.747 174.338 176.117 -0.054 0.000 1.008 89 I CA -1.718 59.559 61.300 -0.038 0.000 1.226 89 I CB 1.394 39.376 38.000 -0.030 0.000 1.371 89 I HN -0.054 nan 8.210 nan 0.000 0.468 90 P HA -0.037 nan 4.420 nan 0.000 0.266 90 P C 0.454 177.687 177.300 -0.111 0.000 1.195 90 P CA 0.011 63.058 63.100 -0.089 0.000 0.768 90 P CB 1.108 32.745 31.700 -0.105 0.000 0.838 91 A N 4.191 126.962 122.820 -0.082 0.000 1.978 91 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 91 A C 1.849 179.359 177.584 -0.123 0.000 1.170 91 A CA 1.805 53.798 52.037 -0.072 0.000 0.636 91 A CB -1.214 17.765 19.000 -0.035 0.000 0.810 91 A HN 0.742 nan 8.150 nan 0.000 0.448 92 N N -0.367 118.236 118.700 -0.161 0.000 2.512 92 N HA -0.115 4.625 4.740 -0.000 0.000 0.183 92 N C 0.766 175.976 175.510 -0.499 0.000 1.073 92 N CA 0.616 53.531 53.050 -0.225 0.000 0.911 92 N CB -0.248 38.141 38.487 -0.164 0.000 0.964 92 N HN 0.500 nan 8.380 nan 0.000 0.447 93 R N 0.582 120.731 120.500 -0.585 0.000 2.935 93 R HA 0.392 4.732 4.340 -0.000 0.000 0.354 93 R C -1.005 174.787 176.300 -0.846 0.000 1.206 93 R CA -0.178 55.255 56.100 -1.111 0.000 1.082 93 R CB 0.908 30.799 30.300 -0.681 0.000 1.431 93 R HN -0.033 nan 8.270 nan 0.000 0.582 94 V N 1.212 120.786 119.914 -0.567 0.000 2.668 94 V HA 0.332 4.452 4.120 -0.000 0.000 0.304 94 V C -1.219 174.909 176.094 0.057 0.000 1.071 94 V CA -0.936 61.277 62.300 -0.145 0.000 0.894 94 V CB 2.083 33.874 31.823 -0.053 0.000 1.008 94 V HN 0.140 nan 8.190 nan 0.000 0.425 95 Y N 4.344 124.769 120.300 0.208 0.000 2.446 95 Y HA 0.734 5.284 4.550 -0.000 0.000 0.338 95 Y C 0.090 176.007 175.900 0.030 0.000 1.055 95 Y CA -1.811 56.376 58.100 0.144 0.000 1.101 95 Y CB 2.030 40.579 38.460 0.147 0.000 1.221 95 Y HN 0.422 nan 8.280 nan 0.000 0.460 96 I N 3.693 124.345 120.570 0.136 0.000 2.500 96 I HA 0.261 4.431 4.170 -0.000 0.000 0.286 96 I C -1.033 174.878 176.117 -0.344 0.000 1.063 96 I CA -0.861 60.356 61.300 -0.138 0.000 1.062 96 I CB 1.567 39.423 38.000 -0.239 0.000 1.223 96 I HN 0.474 nan 8.210 nan 0.000 0.435 97 N N 6.055 124.533 118.700 -0.370 0.000 2.414 97 N HA 0.327 5.067 4.740 -0.000 0.000 0.256 97 N C -1.166 173.915 175.510 -0.715 0.000 1.029 97 N CA -0.255 52.496 53.050 -0.498 0.000 0.948 97 N CB 1.025 39.252 38.487 -0.433 0.000 1.102 97 N HN 0.349 nan 8.380 nan 0.000 0.496 98 Y N 1.752 121.794 120.300 -0.430 0.000 2.323 98 Y HA 0.341 4.891 4.550 -0.000 0.000 0.331 98 Y C -0.394 175.239 175.900 -0.444 0.000 1.092 98 Y CA -0.347 57.577 58.100 -0.294 0.000 1.150 98 Y CB 0.843 39.248 38.460 -0.091 0.000 1.200 98 Y HN 0.366 nan 8.280 nan 0.000 0.472 99 Y N 1.183 121.580 120.300 0.162 0.000 2.406 99 Y HA 0.226 4.776 4.550 -0.000 0.000 0.340 99 Y C -0.577 175.363 175.900 0.067 0.000 0.975 99 Y CA -1.686 56.466 58.100 0.087 0.000 1.056 99 Y CB 1.596 40.082 38.460 0.045 0.000 1.210 99 Y HN 0.497 nan 8.280 nan 0.000 0.448 100 D N 4.511 125.040 120.400 0.216 0.000 2.467 100 D HA 0.298 4.938 4.640 -0.000 0.000 0.220 100 D C -0.629 175.722 176.300 0.086 0.000 1.103 100 D CA -0.046 54.024 54.000 0.117 0.000 0.886 100 D CB 0.498 41.348 40.800 0.083 0.000 1.025 100 D HN 0.540 nan 8.370 nan 0.000 0.514 101 L N 2.665 123.922 121.223 0.056 0.000 2.436 101 L HA 0.264 4.604 4.340 -0.000 0.000 0.265 101 L C 1.109 177.986 176.870 0.012 0.000 1.168 101 L CA -0.543 54.313 54.840 0.026 0.000 0.815 101 L CB 0.571 42.634 42.059 0.006 0.000 1.109 101 L HN 0.220 nan 8.230 nan 0.000 0.462 102 N N 0.512 119.224 118.700 0.020 0.000 2.426 102 N HA 0.212 4.952 4.740 -0.000 0.000 0.275 102 N C 0.615 176.150 175.510 0.042 0.000 1.019 102 N CA 0.120 53.185 53.050 0.025 0.000 0.941 102 N CB 2.045 40.549 38.487 0.028 0.000 1.123 102 N HN 0.770 nan 8.380 nan 0.000 0.486 103 A N 3.671 126.518 122.820 0.046 0.000 1.940 103 A HA -0.252 4.068 4.320 -0.000 0.000 0.221 103 A C 1.968 179.644 177.584 0.153 0.000 1.190 103 A CA 2.394 54.498 52.037 0.112 0.000 0.647 103 A CB -0.715 18.353 19.000 0.114 0.000 0.821 103 A HN 0.757 nan 8.150 nan 0.000 0.457 104 A N -0.692 122.186 122.820 0.096 0.000 2.125 104 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 104 A C 1.379 179.011 177.584 0.080 0.000 1.156 104 A CA 1.369 53.455 52.037 0.081 0.000 0.671 104 A CB -0.375 18.657 19.000 0.053 0.000 0.794 104 A HN 0.549 nan 8.150 nan 0.000 0.459 105 N N -0.258 118.491 118.700 0.081 0.000 2.279 105 N HA 0.204 4.944 4.740 -0.000 0.000 0.226 105 N C -0.881 174.689 175.510 0.099 0.000 1.126 105 N CA 0.271 53.362 53.050 0.069 0.000 0.846 105 N CB 1.169 39.679 38.487 0.039 0.000 1.050 105 N HN 0.121 nan 8.380 nan 0.000 0.502 106 V N 0.474 120.492 119.914 0.173 0.000 2.385 106 V HA 0.437 4.557 4.120 -0.000 0.000 0.277 106 V C 0.620 176.912 176.094 0.329 0.000 1.012 106 V CA -1.119 61.337 62.300 0.261 0.000 0.832 106 V CB 1.218 33.235 31.823 0.324 0.000 1.028 106 V HN 0.152 nan 8.190 nan 0.000 0.436 107 G N 2.919 111.847 108.800 0.212 0.000 2.442 107 G HA2 0.372 4.332 3.960 -0.000 0.000 0.249 107 G HA3 0.372 4.332 3.960 -0.000 0.000 0.249 107 G C -1.237 173.825 174.900 0.270 0.000 1.263 107 G CA -0.042 45.152 45.100 0.158 0.000 0.846 107 G HN 0.777 nan 8.290 nan 0.000 0.555 108 W N 2.345 123.595 121.300 -0.085 0.000 3.624 108 W HA 0.373 5.033 4.660 -0.000 0.000 0.312 108 W C 0.155 176.598 176.519 -0.127 0.000 1.203 108 W CA -0.928 56.368 57.345 -0.082 0.000 1.225 108 W CB 0.474 29.845 29.460 -0.149 0.000 1.321 108 W HN 0.814 nan 8.180 nan 0.000 0.506 109 N N 3.761 121.763 118.700 -1.165 0.000 2.696 109 N HA -0.261 4.479 4.740 -0.000 0.000 0.249 109 N C 0.915 176.085 175.510 -0.567 0.000 1.090 109 N CA 1.937 54.326 53.050 -1.102 0.000 0.716 109 N CB -0.954 36.369 38.487 -1.939 0.000 1.020 109 N HN 1.611 nan 8.380 nan 0.000 0.548 110 G N -2.291 106.305 108.800 -0.341 0.000 2.259 110 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 110 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 110 G C -0.006 174.805 174.900 -0.148 0.000 1.001 110 G CA 0.656 45.630 45.100 -0.210 0.000 0.627 110 G HN 0.754 nan 8.290 nan 0.000 0.501 111 S N -1.261 114.344 115.700 -0.158 0.000 2.998 111 S HA 0.844 5.314 4.470 -0.000 0.000 0.323 111 S C 0.311 174.863 174.600 -0.080 0.000 1.141 111 S CA 1.221 59.363 58.200 -0.096 0.000 0.873 111 S CB 1.180 64.326 63.200 -0.089 0.000 1.315 111 S HN 1.427 nan 8.310 nan 0.000 0.637 112 T N -1.143 113.374 114.554 -0.061 0.000 2.841 112 T HA 0.609 4.959 4.350 -0.000 0.000 0.276 112 T C -0.044 174.579 174.700 -0.128 0.000 1.003 112 T CA -0.389 61.694 62.100 -0.028 0.000 0.995 112 T CB 0.337 69.241 68.868 0.060 0.000 1.260 112 T HN 0.360 nan 8.240 nan 0.000 0.581 113 F N 0.809 120.811 119.950 0.086 0.000 2.773 113 F HA 0.544 5.071 4.527 -0.000 0.000 0.304 113 F C 1.567 177.381 175.800 0.022 0.000 1.129 113 F CA -0.289 57.736 58.000 0.043 0.000 1.378 113 F CB -0.429 38.560 39.000 -0.018 0.000 1.095 113 F HN 0.766 nan 8.300 nan 0.000 0.565 114 A N 0.000 122.900 122.820 0.133 0.000 2.254 114 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 114 A CA 0.000 52.089 52.037 0.086 0.000 0.836 114 A CB 0.000 19.041 19.000 0.068 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486