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 2jjt_1_C DATA FIRST_RESID 2 DATA SEQUENCE LLFNKTKSVE FTFGNDTVVI PcFVTNMEAQ NTTEVYVKWK FKGRDIYTFD DATA SEQUENCE GALNKSTVPT DFSSAKIEVS QLLKGDASLK MDKSDAVSHT GNYTcEVTEL DATA SEQUENCE TREGETIIEL KYRV 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.828 176.870 -0.070 0.000 1.165 2 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 2 L CB 0.000 41.974 42.059 -0.141 0.000 0.961 3 L N 1.910 123.031 121.223 -0.170 0.000 2.334 3 L HA 0.663 5.003 4.340 -0.001 0.000 0.273 3 L C -1.080 175.659 176.870 -0.218 0.000 1.013 3 L CA -0.451 54.367 54.840 -0.037 0.000 0.816 3 L CB 1.854 43.915 42.059 0.004 0.000 1.278 3 L HN 0.283 nan 8.230 nan 0.000 0.431 4 F N 0.128 120.099 119.950 0.035 0.000 2.561 4 F HA 0.345 4.872 4.527 -0.001 0.000 0.321 4 F C 0.272 176.114 175.800 0.070 0.000 1.065 4 F CA -0.779 57.255 58.000 0.057 0.000 0.934 4 F CB 1.609 40.635 39.000 0.044 0.000 1.215 4 F HN 0.376 nan 8.300 nan 0.000 0.471 5 N N 2.768 121.632 118.700 0.273 0.000 2.558 5 N HA 0.151 4.890 4.740 -0.001 0.000 0.233 5 N C -1.209 174.436 175.510 0.224 0.000 1.038 5 N CA -0.337 52.825 53.050 0.187 0.000 0.934 5 N CB 0.228 38.784 38.487 0.115 0.000 1.175 5 N HN 0.471 nan 8.380 nan 0.000 0.512 6 K N 1.939 122.443 120.400 0.173 0.000 2.172 6 K HA 0.349 4.669 4.320 -0.001 0.000 0.276 6 K C -0.480 176.192 176.600 0.120 0.000 1.013 6 K CA -0.467 55.912 56.287 0.153 0.000 0.913 6 K CB 1.062 33.627 32.500 0.108 0.000 1.055 6 K HN 0.390 nan 8.250 nan 0.000 0.461 7 T N 2.147 116.780 114.554 0.131 0.000 2.792 7 T HA 0.178 4.527 4.350 -0.001 0.000 0.280 7 T C 0.873 175.634 174.700 0.101 0.000 0.990 7 T CA -0.821 61.346 62.100 0.113 0.000 0.960 7 T CB 1.990 70.940 68.868 0.136 0.000 0.939 7 T HN 0.533 nan 8.240 nan 0.000 0.439 8 K N 2.082 122.532 120.400 0.083 0.000 2.103 8 K HA 0.016 4.335 4.320 -0.001 0.000 0.204 8 K C 0.463 177.121 176.600 0.098 0.000 1.052 8 K CA 0.699 57.034 56.287 0.079 0.000 0.945 8 K CB 0.210 32.749 32.500 0.063 0.000 0.722 8 K HN 0.764 nan 8.250 nan 0.000 0.443 9 S N -0.787 114.972 115.700 0.098 0.000 2.543 9 S HA 0.417 4.886 4.470 -0.001 0.000 0.274 9 S C -0.797 173.864 174.600 0.102 0.000 1.149 9 S CA -0.993 57.274 58.200 0.112 0.000 0.866 9 S CB 1.635 64.898 63.200 0.104 0.000 1.111 9 S HN 0.028 nan 8.310 nan 0.000 0.457 10 V N -1.076 118.905 119.914 0.111 0.000 2.864 10 V HA 0.819 4.939 4.120 -0.001 0.000 0.314 10 V C -0.613 175.563 176.094 0.137 0.000 1.073 10 V CA -0.750 61.610 62.300 0.099 0.000 0.956 10 V CB 1.554 33.421 31.823 0.073 0.000 1.023 10 V HN 1.023 nan 8.190 nan 0.000 0.435 11 E N 2.369 122.645 120.200 0.126 0.000 2.207 11 E HA 0.737 5.086 4.350 -0.001 0.000 0.270 11 E C -1.388 175.343 176.600 0.218 0.000 0.927 11 E CA -0.544 55.940 56.400 0.140 0.000 0.799 11 E CB 2.565 32.286 29.700 0.036 0.000 1.172 11 E HN 0.782 nan 8.360 nan 0.000 0.404 12 F N -1.068 118.866 119.950 -0.026 0.000 2.629 12 F HA 0.694 5.221 4.527 -0.001 0.000 0.316 12 F C -0.371 175.371 175.800 -0.097 0.000 1.081 12 F CA -0.851 57.123 58.000 -0.043 0.000 0.954 12 F CB 1.391 40.392 39.000 0.001 0.000 1.337 12 F HN 0.366 nan 8.300 nan 0.000 0.474 13 T N -1.285 113.147 114.554 -0.204 0.000 2.905 13 T HA 0.360 4.709 4.350 -0.001 0.000 0.283 13 T C 0.591 175.269 174.700 -0.037 0.000 1.031 13 T CA -0.237 61.652 62.100 -0.352 0.000 1.002 13 T CB 1.050 69.657 68.868 -0.434 0.000 1.200 13 T HN 0.881 nan 8.240 nan 0.000 0.560 14 F N -0.243 119.785 119.950 0.129 0.000 2.408 14 F HA 0.248 4.775 4.527 -0.001 0.000 0.300 14 F C 1.958 177.832 175.800 0.123 0.000 1.090 14 F CA 0.637 58.747 58.000 0.182 0.000 1.427 14 F CB -1.169 37.916 39.000 0.142 0.000 1.070 14 F HN 0.625 nan 8.300 nan 0.000 0.549 15 G N 0.212 108.597 108.800 -0.692 0.000 2.448 15 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.218 15 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.218 15 G C 0.183 175.013 174.900 -0.116 0.000 1.135 15 G CA -0.092 44.747 45.100 -0.435 0.000 0.784 15 G HN 0.355 nan 8.290 nan 0.000 0.543 16 N N 1.645 120.328 118.700 -0.029 0.000 2.416 16 N HA 0.176 4.916 4.740 -0.001 0.000 0.271 16 N C 0.434 175.980 175.510 0.060 0.000 1.245 16 N CA -0.071 53.007 53.050 0.046 0.000 0.940 16 N CB 1.166 39.739 38.487 0.142 0.000 1.175 16 N HN -0.028 nan 8.380 nan 0.000 0.483 17 D N -0.119 120.292 120.400 0.019 0.000 2.117 17 D HA -0.080 4.559 4.640 -0.001 0.000 0.198 17 D C 0.696 176.983 176.300 -0.021 0.000 0.982 17 D CA 1.288 55.297 54.000 0.014 0.000 0.828 17 D CB 0.086 40.888 40.800 0.003 0.000 0.967 17 D HN 0.573 nan 8.370 nan 0.000 0.464 18 T N -1.297 113.227 114.554 -0.049 0.000 2.841 18 T HA 0.542 4.891 4.350 -0.001 0.000 0.283 18 T C -0.190 174.426 174.700 -0.139 0.000 1.000 18 T CA -0.994 61.047 62.100 -0.099 0.000 0.977 18 T CB 2.156 70.966 68.868 -0.096 0.000 0.979 18 T HN -0.098 nan 8.240 nan 0.000 0.446 19 V N 1.443 121.217 119.914 -0.233 0.000 2.483 19 V HA 0.852 4.972 4.120 -0.001 0.000 0.295 19 V C -0.490 175.423 176.094 -0.302 0.000 1.035 19 V CA -0.800 61.311 62.300 -0.315 0.000 0.896 19 V CB 1.241 32.696 31.823 -0.615 0.000 0.986 19 V HN 0.831 nan 8.190 nan 0.000 0.447 20 V N 6.323 126.095 119.914 -0.238 0.000 2.398 20 V HA 0.501 4.620 4.120 -0.001 0.000 0.286 20 V C 0.088 176.040 176.094 -0.237 0.000 1.026 20 V CA -0.421 61.740 62.300 -0.231 0.000 0.868 20 V CB 1.465 33.212 31.823 -0.126 0.000 0.982 20 V HN 0.833 nan 8.190 nan 0.000 0.443 21 I N 7.321 127.683 120.570 -0.347 0.000 2.307 21 I HA 0.358 4.528 4.170 -0.001 0.000 0.289 21 I C -2.249 173.831 176.117 -0.061 0.000 1.021 21 I CA -1.948 59.187 61.300 -0.275 0.000 1.224 21 I CB 1.766 39.427 38.000 -0.566 0.000 1.376 21 I HN 0.400 nan 8.210 nan 0.000 0.470 22 P HA 0.090 nan 4.420 nan 0.000 0.275 22 P C -0.812 176.640 177.300 0.253 0.000 1.228 22 P CA -0.336 62.888 63.100 0.207 0.000 0.786 22 P CB 1.494 33.423 31.700 0.382 0.000 0.927 23 c N 4.506 123.091 118.600 -0.025 0.000 2.705 23 c HA 0.625 5.194 4.570 -0.001 0.000 0.369 23 c C -1.745 172.167 174.090 -0.296 0.000 1.069 23 c CA -0.450 55.905 56.329 0.044 0.000 1.260 23 c CB -0.966 41.617 42.510 0.122 0.000 1.764 23 c HN 0.434 nan 8.230 nan 0.000 0.469 24 F N 5.359 125.453 119.950 0.239 0.000 2.553 24 F HA 0.461 4.988 4.527 -0.001 0.000 0.335 24 F C 0.183 175.992 175.800 0.014 0.000 1.148 24 F CA -0.646 57.422 58.000 0.114 0.000 0.963 24 F CB 1.768 40.818 39.000 0.082 0.000 1.217 24 F HN 0.307 nan 8.300 nan 0.000 0.441 25 V N 2.541 122.416 119.914 -0.064 0.000 2.461 25 V HA 0.133 4.252 4.120 -0.001 0.000 0.275 25 V C 1.005 177.010 176.094 -0.147 0.000 1.047 25 V CA 0.127 62.191 62.300 -0.393 0.000 0.955 25 V CB 1.327 32.853 31.823 -0.495 0.000 0.988 25 V HN 0.933 nan 8.190 nan 0.000 0.471 26 T N -0.126 114.342 114.554 -0.144 0.000 3.065 26 T HA 0.001 4.350 4.350 -0.001 0.000 0.252 26 T C 0.798 175.463 174.700 -0.058 0.000 1.099 26 T CA 0.522 62.591 62.100 -0.052 0.000 1.063 26 T CB -0.216 68.641 68.868 -0.019 0.000 0.948 26 T HN 0.687 nan 8.240 nan 0.000 0.506 27 N N 0.042 118.684 118.700 -0.096 0.000 2.517 27 N HA 0.274 5.013 4.740 -0.001 0.000 0.285 27 N C -0.464 175.005 175.510 -0.069 0.000 1.528 27 N CA -0.584 52.426 53.050 -0.067 0.000 0.892 27 N CB -0.260 38.193 38.487 -0.056 0.000 1.356 27 N HN 0.219 nan 8.380 nan 0.000 0.495 28 M N 1.016 120.572 119.600 -0.075 0.000 2.252 28 M HA 0.062 4.542 4.480 -0.001 0.000 0.348 28 M C 0.646 176.929 176.300 -0.027 0.000 1.334 28 M CA 0.980 56.248 55.300 -0.053 0.000 1.071 28 M CB 0.464 33.037 32.600 -0.045 0.000 1.763 28 M HN 0.225 nan 8.290 nan 0.000 0.452 29 E N 2.647 122.837 120.200 -0.017 0.000 2.676 29 E HA 0.294 4.644 4.350 -0.001 0.000 0.222 29 E C -0.400 176.201 176.600 0.001 0.000 0.968 29 E CA -0.342 56.053 56.400 -0.007 0.000 1.090 29 E CB 0.632 30.328 29.700 -0.007 0.000 1.066 29 E HN 0.792 nan 8.360 nan 0.000 0.496 30 A N 1.359 124.183 122.820 0.006 0.000 2.477 30 A HA 0.048 4.368 4.320 -0.001 0.000 0.246 30 A C 0.966 178.561 177.584 0.017 0.000 1.078 30 A CA 0.110 52.157 52.037 0.016 0.000 0.770 30 A CB 0.413 19.430 19.000 0.028 0.000 1.011 30 A HN 0.099 nan 8.150 nan 0.000 0.494 31 Q N 0.468 120.279 119.800 0.019 0.000 2.352 31 Q HA 0.087 4.427 4.340 -0.001 0.000 0.212 31 Q C -0.182 175.833 176.000 0.025 0.000 0.888 31 Q CA 0.178 55.992 55.803 0.018 0.000 0.934 31 Q CB 0.422 29.168 28.738 0.015 0.000 1.093 31 Q HN 0.749 nan 8.270 nan 0.000 0.523 32 N N 0.035 118.755 118.700 0.033 0.000 2.264 32 N HA 0.056 4.796 4.740 -0.001 0.000 0.288 32 N C 0.374 175.922 175.510 0.062 0.000 1.094 32 N CA 0.083 53.159 53.050 0.042 0.000 0.817 32 N CB 1.867 40.375 38.487 0.035 0.000 1.604 32 N HN -0.072 nan 8.380 nan 0.000 0.473 33 T N -1.909 112.696 114.554 0.086 0.000 3.035 33 T HA -0.108 4.242 4.350 -0.001 0.000 0.268 33 T C 1.631 176.414 174.700 0.139 0.000 1.109 33 T CA 1.669 63.855 62.100 0.144 0.000 1.119 33 T CB -0.655 68.339 68.868 0.210 0.000 0.900 33 T HN 0.637 nan 8.240 nan 0.000 0.503 34 T N 0.589 115.192 114.554 0.081 0.000 2.897 34 T HA -0.090 4.260 4.350 -0.001 0.000 0.271 34 T C 1.582 176.309 174.700 0.045 0.000 1.084 34 T CA 1.216 63.341 62.100 0.041 0.000 1.123 34 T CB -0.523 68.361 68.868 0.027 0.000 0.865 34 T HN 0.585 nan 8.240 nan 0.000 0.496 35 E N 0.386 120.622 120.200 0.060 0.000 2.435 35 E HA 0.171 4.521 4.350 -0.001 0.000 0.195 35 E C 0.001 176.653 176.600 0.085 0.000 1.029 35 E CA -0.083 56.353 56.400 0.059 0.000 0.865 35 E CB 0.372 30.099 29.700 0.046 0.000 0.833 35 E HN 0.393 nan 8.360 nan 0.000 0.510 36 V N 0.713 120.698 119.914 0.118 0.000 2.630 36 V HA 0.310 4.430 4.120 -0.001 0.000 0.305 36 V C -0.904 175.312 176.094 0.203 0.000 1.046 36 V CA -0.795 61.602 62.300 0.160 0.000 0.934 36 V CB 1.153 33.080 31.823 0.173 0.000 1.003 36 V HN 0.033 nan 8.190 nan 0.000 0.451 37 Y N 2.082 122.434 120.300 0.087 0.000 2.457 37 Y HA 0.713 5.263 4.550 -0.001 0.000 0.343 37 Y C -0.801 175.169 175.900 0.117 0.000 0.994 37 Y CA -0.634 57.509 58.100 0.071 0.000 1.031 37 Y CB 2.197 40.659 38.460 0.003 0.000 1.246 37 Y HN 0.401 nan 8.280 nan 0.000 0.449 38 V N 5.792 125.783 119.914 0.129 0.000 2.588 38 V HA 0.498 4.618 4.120 -0.001 0.000 0.304 38 V C -1.001 175.202 176.094 0.182 0.000 1.042 38 V CA -1.119 61.295 62.300 0.191 0.000 0.877 38 V CB 1.893 33.874 31.823 0.263 0.000 0.996 38 V HN 0.639 nan 8.190 nan 0.000 0.425 39 K N 3.495 123.982 120.400 0.145 0.000 2.426 39 K HA 0.469 4.788 4.320 -0.001 0.000 0.254 39 K C -1.740 174.874 176.600 0.025 0.000 0.936 39 K CA -0.467 55.907 56.287 0.146 0.000 0.801 39 K CB 2.283 34.868 32.500 0.142 0.000 1.139 39 K HN 0.605 nan 8.250 nan 0.000 0.424 40 W N 3.014 124.409 121.300 0.158 0.000 2.429 40 W HA 0.349 5.008 4.660 -0.001 0.000 0.314 40 W C -0.126 176.440 176.519 0.078 0.000 1.062 40 W CA -0.523 56.901 57.345 0.131 0.000 1.211 40 W CB 1.352 30.898 29.460 0.143 0.000 1.305 40 W HN 0.201 nan 8.180 nan 0.000 0.476 41 K N 3.373 123.950 120.400 0.296 0.000 2.259 41 K HA 0.657 4.977 4.320 -0.001 0.000 0.252 41 K C -1.592 175.093 176.600 0.142 0.000 0.936 41 K CA -1.080 55.296 56.287 0.148 0.000 0.810 41 K CB 2.433 34.969 32.500 0.061 0.000 1.143 41 K HN 0.280 nan 8.250 nan 0.000 0.427 42 F N 2.589 122.441 119.950 -0.163 0.000 2.653 42 F HA 0.228 4.755 4.527 -0.001 0.000 0.327 42 F C -0.650 175.060 175.800 -0.151 0.000 1.195 42 F CA -0.670 57.147 58.000 -0.305 0.000 0.993 42 F CB 1.082 39.742 39.000 -0.566 0.000 1.259 42 F HN 0.556 nan 8.300 nan 0.000 0.478 43 K N 4.653 124.636 120.400 -0.696 0.000 3.156 43 K HA -0.189 4.130 4.320 -0.001 0.000 0.266 43 K C 0.741 177.210 176.600 -0.219 0.000 0.966 43 K CA 0.949 56.929 56.287 -0.511 0.000 0.719 43 K CB -1.678 30.410 32.500 -0.688 0.000 1.333 43 K HN 1.520 nan 8.250 nan 0.000 0.468 44 G N 0.330 109.044 108.800 -0.143 0.000 2.149 44 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.235 44 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.235 44 G C -0.155 174.724 174.900 -0.035 0.000 1.018 44 G CA 0.524 45.581 45.100 -0.072 0.000 0.728 44 G HN 0.621 nan 8.290 nan 0.000 0.508 45 R N -0.970 119.516 120.500 -0.023 0.000 2.707 45 R HA 0.565 4.904 4.340 -0.001 0.000 0.272 45 R C -1.815 174.490 176.300 0.008 0.000 1.011 45 R CA -1.157 54.945 56.100 0.004 0.000 0.893 45 R CB 1.122 31.437 30.300 0.025 0.000 1.233 45 R HN -0.023 nan 8.270 nan 0.000 0.464 46 D N 2.809 123.217 120.400 0.014 0.000 2.352 46 D HA 0.127 4.766 4.640 -0.001 0.000 0.245 46 D C 1.032 177.321 176.300 -0.020 0.000 1.224 46 D CA -0.192 53.825 54.000 0.028 0.000 0.879 46 D CB 1.130 41.956 40.800 0.042 0.000 1.057 46 D HN 0.555 nan 8.370 nan 0.000 0.491 47 I N 0.075 120.596 120.570 -0.083 0.000 3.728 47 I HA 0.214 4.384 4.170 -0.001 0.000 0.307 47 I C -0.183 175.868 176.117 -0.110 0.000 1.276 47 I CA -0.080 61.013 61.300 -0.344 0.000 1.285 47 I CB -0.385 36.922 38.000 -1.156 0.000 1.038 47 I HN 0.186 nan 8.210 nan 0.000 0.445 48 Y N 0.933 121.211 120.300 -0.036 0.000 2.480 48 Y HA 0.594 5.144 4.550 -0.001 0.000 0.329 48 Y C -1.073 174.904 175.900 0.129 0.000 1.127 48 Y CA -0.605 57.525 58.100 0.049 0.000 1.037 48 Y CB 1.270 39.758 38.460 0.046 0.000 1.320 48 Y HN 0.135 nan 8.280 nan 0.000 0.446 49 T N 2.601 116.782 114.554 -0.622 0.000 2.900 49 T HA 0.634 4.984 4.350 -0.001 0.000 0.295 49 T C -1.775 172.468 174.700 -0.763 0.000 1.044 49 T CA -0.608 61.220 62.100 -0.454 0.000 0.995 49 T CB 1.872 70.614 68.868 -0.209 0.000 1.072 49 T HN 0.587 nan 8.240 nan 0.000 0.473 50 F N 2.530 122.128 119.950 -0.588 0.000 2.496 50 F HA 0.465 4.992 4.527 -0.001 0.000 0.341 50 F C -0.835 174.535 175.800 -0.717 0.000 1.134 50 F CA -1.122 56.609 58.000 -0.448 0.000 0.968 50 F CB 1.367 40.337 39.000 -0.049 0.000 1.205 50 F HN 0.684 nan 8.300 nan 0.000 0.436 51 D N 4.172 123.845 120.400 -1.212 0.000 2.365 51 D HA 0.242 4.882 4.640 -0.001 0.000 0.237 51 D C 1.198 176.827 176.300 -1.118 0.000 1.190 51 D CA 0.294 53.677 54.000 -1.029 0.000 0.867 51 D CB 1.745 42.275 40.800 -0.449 0.000 1.050 51 D HN 0.800 nan 8.370 nan 0.000 0.491 52 G N 3.107 111.422 108.800 -0.808 0.000 2.422 52 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 52 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 52 G C 1.382 176.148 174.900 -0.223 0.000 1.146 52 G CA 0.874 45.693 45.100 -0.469 0.000 0.769 52 G HN 0.590 nan 8.290 nan 0.000 0.547 53 A N 0.421 123.158 122.820 -0.139 0.000 1.933 53 A HA 0.157 4.476 4.320 -0.001 0.000 0.218 53 A C 2.285 179.820 177.584 -0.082 0.000 1.175 53 A CA 1.102 53.100 52.037 -0.064 0.000 0.628 53 A CB -0.262 18.725 19.000 -0.021 0.000 0.814 53 A HN 0.352 nan 8.150 nan 0.000 0.444 54 L N -1.653 119.490 121.223 -0.134 0.000 2.529 54 L HA 0.069 4.409 4.340 -0.001 0.000 0.223 54 L C 0.836 177.626 176.870 -0.134 0.000 1.113 54 L CA 0.546 55.318 54.840 -0.114 0.000 0.861 54 L CB -0.384 41.612 42.059 -0.105 0.000 1.012 54 L HN 0.585 nan 8.230 nan 0.000 0.461 55 N N 1.715 120.274 118.700 -0.234 0.000 2.740 55 N HA -0.248 4.491 4.740 -0.001 0.000 0.248 55 N C -0.069 175.384 175.510 -0.095 0.000 1.062 55 N CA 0.727 53.687 53.050 -0.151 0.000 0.704 55 N CB -0.892 37.612 38.487 0.027 0.000 0.968 55 N HN 0.438 nan 8.380 nan 0.000 0.547 56 K N 0.471 120.709 120.400 -0.270 0.000 2.413 56 K HA 0.496 4.815 4.320 -0.001 0.000 0.257 56 K C -0.895 175.615 176.600 -0.151 0.000 0.946 56 K CA -0.613 55.589 56.287 -0.140 0.000 0.823 56 K CB 0.914 33.331 32.500 -0.140 0.000 1.109 56 K HN 0.143 nan 8.250 nan 0.000 0.427 57 S N 1.845 117.556 115.700 0.018 0.000 2.585 57 S HA 0.422 4.891 4.470 -0.001 0.000 0.277 57 S C -0.871 173.650 174.600 -0.130 0.000 1.241 57 S CA -0.368 57.803 58.200 -0.048 0.000 1.041 57 S CB 1.547 64.859 63.200 0.187 0.000 0.987 57 S HN 0.635 nan 8.310 nan 0.000 0.512 58 T N 2.101 116.484 114.554 -0.284 0.000 2.991 58 T HA 0.561 4.910 4.350 -0.001 0.000 0.303 58 T C -0.668 173.953 174.700 -0.131 0.000 1.015 58 T CA -0.704 61.306 62.100 -0.150 0.000 1.007 58 T CB 1.173 69.968 68.868 -0.121 0.000 1.034 58 T HN 0.545 nan 8.240 nan 0.000 0.446 59 V N 1.063 120.982 119.914 0.008 0.000 2.962 59 V HA 0.917 5.036 4.120 -0.001 0.000 0.313 59 V C -2.659 173.487 176.094 0.087 0.000 1.099 59 V CA -2.572 59.777 62.300 0.081 0.000 0.971 59 V CB 1.548 33.480 31.823 0.182 0.000 1.028 59 V HN 0.661 nan 8.190 nan 0.000 0.430 60 P HA 0.284 nan 4.420 nan 0.000 0.276 60 P C 0.921 178.312 177.300 0.151 0.000 1.252 60 P CA 0.220 63.397 63.100 0.127 0.000 0.802 60 P CB 1.009 32.802 31.700 0.154 0.000 1.035 61 T N -2.957 111.666 114.554 0.115 0.000 3.007 61 T HA -0.148 4.201 4.350 -0.001 0.000 0.270 61 T C 0.926 175.681 174.700 0.093 0.000 1.107 61 T CA 1.232 63.388 62.100 0.092 0.000 1.118 61 T CB -0.761 68.147 68.868 0.066 0.000 0.889 61 T HN 0.512 nan 8.240 nan 0.000 0.506 62 D N -0.197 120.277 120.400 0.123 0.000 2.339 62 D HA 0.029 4.668 4.640 -0.001 0.000 0.217 62 D C 0.176 176.425 176.300 -0.084 0.000 1.050 62 D CA -0.363 53.679 54.000 0.070 0.000 0.856 62 D CB -0.514 40.364 40.800 0.130 0.000 0.922 62 D HN 0.504 nan 8.370 nan 0.000 0.518 63 F N 1.192 121.141 119.950 -0.003 0.000 2.818 63 F HA 0.163 4.690 4.527 -0.001 0.000 0.369 63 F C 1.744 177.543 175.800 -0.002 0.000 1.327 63 F CA -0.568 57.407 58.000 -0.041 0.000 1.211 63 F CB 0.759 39.709 39.000 -0.083 0.000 1.036 63 F HN -0.114 nan 8.300 nan 0.000 0.510 64 S N -1.338 114.430 115.700 0.113 0.000 2.447 64 S HA -0.158 4.312 4.470 -0.001 0.000 0.233 64 S C 1.993 176.633 174.600 0.067 0.000 1.006 64 S CA 1.243 59.497 58.200 0.089 0.000 0.957 64 S CB -0.408 62.825 63.200 0.055 0.000 0.773 64 S HN 0.388 nan 8.310 nan 0.000 0.507 65 S N 0.973 116.698 115.700 0.042 0.000 2.548 65 S HA 0.559 5.028 4.470 -0.001 0.000 0.215 65 S C 0.710 175.302 174.600 -0.014 0.000 0.976 65 S CA -0.073 58.129 58.200 0.004 0.000 0.908 65 S CB -0.374 62.809 63.200 -0.029 0.000 0.781 65 S HN 0.735 nan 8.310 nan 0.000 0.519 66 A N 2.327 125.167 122.820 0.034 0.000 2.440 66 A HA 0.582 4.901 4.320 -0.001 0.000 0.251 66 A C 0.202 177.722 177.584 -0.107 0.000 1.089 66 A CA -0.458 51.554 52.037 -0.042 0.000 0.779 66 A CB 0.173 19.211 19.000 0.064 0.000 1.022 66 A HN 0.745 nan 8.150 nan 0.000 0.492 67 K N 1.309 121.491 120.400 -0.363 0.000 2.607 67 K HA 0.673 4.993 4.320 -0.001 0.000 0.287 67 K C -1.113 175.093 176.600 -0.657 0.000 0.996 67 K CA -0.768 55.227 56.287 -0.487 0.000 0.876 67 K CB 1.071 33.460 32.500 -0.185 0.000 1.496 67 K HN 0.813 nan 8.250 nan 0.000 0.415 68 I N -2.103 118.085 120.570 -0.636 0.000 2.910 68 I HA 0.553 4.723 4.170 -0.001 0.000 0.310 68 I C -0.820 175.141 176.117 -0.260 0.000 1.043 68 I CA -0.853 60.207 61.300 -0.401 0.000 1.053 68 I CB 2.169 39.977 38.000 -0.320 0.000 1.242 68 I HN 0.605 nan 8.210 nan 0.000 0.452 69 E N 2.497 122.573 120.200 -0.207 0.000 1.963 69 E HA 0.266 4.615 4.350 -0.001 0.000 0.274 69 E C 0.442 176.933 176.600 -0.183 0.000 1.061 69 E CA -0.224 56.080 56.400 -0.161 0.000 0.847 69 E CB 1.109 30.740 29.700 -0.115 0.000 1.083 69 E HN 0.577 nan 8.360 nan 0.000 0.402 70 V N 2.778 122.553 119.914 -0.232 0.000 2.594 70 V HA -0.259 3.860 4.120 -0.001 0.000 0.253 70 V C 1.972 177.966 176.094 -0.167 0.000 1.069 70 V CA 2.043 64.157 62.300 -0.311 0.000 1.082 70 V CB -0.584 30.997 31.823 -0.404 0.000 0.680 70 V HN 0.720 nan 8.190 nan 0.000 0.469 71 S N -0.284 115.352 115.700 -0.106 0.000 2.469 71 S HA -0.188 4.281 4.470 -0.001 0.000 0.238 71 S C 1.628 176.200 174.600 -0.046 0.000 0.998 71 S CA 0.879 59.044 58.200 -0.059 0.000 0.957 71 S CB -0.236 62.939 63.200 -0.042 0.000 0.764 71 S HN 0.635 nan 8.310 nan 0.000 0.514 72 Q N -0.053 119.711 119.800 -0.061 0.000 2.319 72 Q HA 0.353 4.693 4.340 -0.001 0.000 0.209 72 Q C 1.682 177.658 176.000 -0.041 0.000 0.884 72 Q CA -0.062 55.719 55.803 -0.036 0.000 0.938 72 Q CB -0.206 28.512 28.738 -0.033 0.000 1.098 72 Q HN 0.480 nan 8.270 nan 0.000 0.517 73 L N 0.671 121.854 121.223 -0.068 0.000 2.046 73 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 73 L C 1.818 178.677 176.870 -0.018 0.000 1.077 73 L CA 1.614 56.419 54.840 -0.059 0.000 0.747 73 L CB -0.468 41.536 42.059 -0.092 0.000 0.896 73 L HN 0.151 nan 8.230 nan 0.000 0.432 74 L N -1.008 120.212 121.223 -0.006 0.000 2.376 74 L HA -0.128 4.212 4.340 -0.001 0.000 0.219 74 L C 2.052 178.926 176.870 0.008 0.000 1.133 74 L CA 0.653 55.497 54.840 0.007 0.000 0.816 74 L CB -0.491 41.576 42.059 0.013 0.000 0.933 74 L HN 0.249 nan 8.230 nan 0.000 0.449 75 K N 0.219 120.626 120.400 0.012 0.000 2.486 75 K HA 0.103 4.422 4.320 -0.001 0.000 0.194 75 K C 1.341 177.965 176.600 0.041 0.000 1.033 75 K CA 0.612 56.917 56.287 0.030 0.000 1.004 75 K CB 0.150 32.679 32.500 0.048 0.000 0.798 75 K HN 0.373 nan 8.250 nan 0.000 0.495 76 G N 2.269 111.076 108.800 0.012 0.000 2.175 76 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.244 76 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.244 76 G C -0.410 174.474 174.900 -0.027 0.000 0.982 76 G CA 0.082 45.177 45.100 -0.009 0.000 0.641 76 G HN 0.389 nan 8.290 nan 0.000 0.527 77 D N 0.758 121.134 120.400 -0.041 0.000 2.336 77 D HA 0.638 5.278 4.640 -0.001 0.000 0.249 77 D C 0.912 177.087 176.300 -0.209 0.000 1.213 77 D CA 0.480 54.333 54.000 -0.245 0.000 0.870 77 D CB 0.704 41.442 40.800 -0.103 0.000 1.076 77 D HN 0.559 nan 8.370 nan 0.000 0.483 78 A N 3.062 125.750 122.820 -0.219 0.000 2.535 78 A HA 0.220 4.540 4.320 -0.001 0.000 0.273 78 A C 0.757 178.417 177.584 0.127 0.000 1.267 78 A CA -0.423 51.601 52.037 -0.021 0.000 0.940 78 A CB 0.009 19.031 19.000 0.036 0.000 1.101 78 A HN 0.421 nan 8.150 nan 0.000 0.521 79 S N 0.156 115.791 115.700 -0.107 0.000 2.573 79 S HA 0.190 4.659 4.470 -0.001 0.000 0.297 79 S C -0.134 174.366 174.600 -0.167 0.000 1.280 79 S CA 0.213 58.374 58.200 -0.064 0.000 1.061 79 S CB 0.461 63.533 63.200 -0.213 0.000 0.812 79 S HN 0.500 nan 8.310 nan 0.000 0.500 80 L N 3.962 124.887 121.223 -0.495 0.000 2.289 80 L HA 0.445 4.785 4.340 -0.001 0.000 0.285 80 L C -0.308 176.203 176.870 -0.599 0.000 1.049 80 L CA 0.176 54.501 54.840 -0.858 0.000 0.804 80 L CB 0.685 41.690 42.059 -1.757 0.000 1.195 80 L HN 0.505 nan 8.230 nan 0.000 0.428 81 K N 7.001 127.115 120.400 -0.477 0.000 2.207 81 K HA 0.720 5.039 4.320 -0.001 0.000 0.255 81 K C -0.801 175.604 176.600 -0.326 0.000 0.941 81 K CA -0.637 55.441 56.287 -0.349 0.000 0.825 81 K CB 2.033 34.383 32.500 -0.250 0.000 1.119 81 K HN 0.760 nan 8.250 nan 0.000 0.430 82 M N -0.556 118.876 119.600 -0.281 0.000 2.721 82 M HA 0.364 4.844 4.480 -0.001 0.000 0.271 82 M C -1.506 174.687 176.300 -0.179 0.000 1.259 82 M CA -1.073 54.104 55.300 -0.205 0.000 0.835 82 M CB 1.826 34.315 32.600 -0.185 0.000 1.689 82 M HN 0.477 nan 8.290 nan 0.000 0.470 83 D N 1.267 121.592 120.400 -0.125 0.000 2.358 83 D HA 0.386 5.026 4.640 -0.001 0.000 0.244 83 D C 0.981 177.219 176.300 -0.103 0.000 1.163 83 D CA 0.183 54.126 54.000 -0.095 0.000 0.945 83 D CB 0.960 41.727 40.800 -0.056 0.000 1.152 83 D HN 0.856 nan 8.370 nan 0.000 0.451 84 K N 0.385 120.757 120.400 -0.047 0.000 2.147 84 K HA -0.120 4.200 4.320 -0.001 0.000 0.205 84 K C 2.101 178.721 176.600 0.034 0.000 1.049 84 K CA 2.014 58.314 56.287 0.023 0.000 0.936 84 K CB -1.350 31.228 32.500 0.130 0.000 0.722 84 K HN 0.640 nan 8.250 nan 0.000 0.446 85 S N 0.945 116.641 115.700 -0.006 0.000 2.387 85 S HA -0.139 4.331 4.470 -0.001 0.000 0.226 85 S C 1.583 176.139 174.600 -0.075 0.000 1.026 85 S CA 1.183 59.365 58.200 -0.030 0.000 0.972 85 S CB -0.067 63.115 63.200 -0.031 0.000 0.814 85 S HN 0.562 nan 8.310 nan 0.000 0.477 86 D N 2.233 122.579 120.400 -0.090 0.000 2.183 86 D HA 0.190 4.829 4.640 -0.001 0.000 0.203 86 D C 2.168 178.409 176.300 -0.099 0.000 0.969 86 D CA 1.244 55.166 54.000 -0.129 0.000 0.842 86 D CB -0.485 40.214 40.800 -0.168 0.000 0.957 86 D HN 0.552 nan 8.370 nan 0.000 0.484 87 A N 0.464 123.212 122.820 -0.120 0.000 1.898 87 A HA -0.065 4.255 4.320 -0.001 0.000 0.214 87 A C 2.332 179.966 177.584 0.082 0.000 1.183 87 A CA 0.898 52.837 52.037 -0.163 0.000 0.622 87 A CB -0.758 17.919 19.000 -0.538 0.000 0.824 87 A HN 0.162 nan 8.150 nan 0.000 0.444 88 V N 1.103 121.120 119.914 0.172 0.000 2.427 88 V HA -0.162 3.957 4.120 -0.001 0.000 0.248 88 V C 2.546 178.620 176.094 -0.033 0.000 1.051 88 V CA 2.752 65.150 62.300 0.163 0.000 1.048 88 V CB -0.338 31.471 31.823 -0.024 0.000 0.666 88 V HN 0.753 nan 8.190 nan 0.000 0.456 89 S N -1.599 114.004 115.700 -0.162 0.000 2.603 89 S HA 0.041 4.511 4.470 -0.001 0.000 0.220 89 S C 0.697 174.980 174.600 -0.527 0.000 0.967 89 S CA 0.410 58.401 58.200 -0.348 0.000 0.920 89 S CB -0.415 62.505 63.200 -0.466 0.000 0.773 89 S HN 0.834 nan 8.310 nan 0.000 0.529 90 H N 1.945 120.989 119.070 -0.044 0.000 2.616 90 H HA 0.310 4.866 4.556 -0.001 0.000 0.229 90 H C -0.064 175.292 175.328 0.046 0.000 1.418 90 H CA -0.283 55.719 56.048 -0.075 0.000 1.248 90 H CB 0.346 29.873 29.762 -0.391 0.000 1.822 90 H HN 0.396 nan 8.280 nan 0.000 0.522 91 T N -1.370 113.380 114.554 0.327 0.000 2.868 91 T HA 0.689 5.039 4.350 -0.001 0.000 0.292 91 T C 1.009 176.049 174.700 0.567 0.000 1.028 91 T CA 0.121 62.478 62.100 0.429 0.000 1.059 91 T CB 1.881 70.967 68.868 0.364 0.000 0.991 91 T HN 0.636 nan 8.240 nan 0.000 0.531 92 G N 1.428 110.564 108.800 0.560 0.000 2.293 92 G HA2 0.042 4.002 3.960 -0.001 0.000 0.282 92 G HA3 0.042 4.002 3.960 -0.001 0.000 0.282 92 G C -1.511 173.697 174.900 0.514 0.000 1.299 92 G CA -1.070 44.322 45.100 0.486 0.000 1.018 92 G HN 0.887 nan 8.290 nan 0.000 0.478 93 N N 0.328 119.222 118.700 0.324 0.000 2.444 93 N HA 0.501 5.240 4.740 -0.001 0.000 0.271 93 N C -1.208 174.480 175.510 0.296 0.000 1.069 93 N CA 0.232 53.460 53.050 0.297 0.000 0.965 93 N CB 1.219 39.792 38.487 0.143 0.000 1.092 93 N HN 0.399 nan 8.380 nan 0.000 0.476 94 Y N 0.118 120.620 120.300 0.337 0.000 2.387 94 Y HA 0.265 4.815 4.550 -0.001 0.000 0.336 94 Y C 0.655 176.716 175.900 0.268 0.000 1.067 94 Y CA -0.582 57.754 58.100 0.394 0.000 1.114 94 Y CB 1.844 40.578 38.460 0.456 0.000 1.208 94 Y HN 0.240 nan 8.280 nan 0.000 0.458 95 T N 2.420 117.158 114.554 0.307 0.000 2.772 95 T HA 0.204 4.553 4.350 -0.001 0.000 0.288 95 T C -1.062 173.522 174.700 -0.193 0.000 0.994 95 T CA -0.480 61.641 62.100 0.035 0.000 0.951 95 T CB 0.385 69.242 68.868 -0.018 0.000 0.933 95 T HN 0.732 nan 8.240 nan 0.000 0.447 96 c N 4.839 123.097 118.600 -0.570 0.000 2.265 96 c HA 0.519 5.088 4.570 -0.001 0.000 0.332 96 c C 0.256 174.006 174.090 -0.567 0.000 1.248 96 c CA -0.525 55.156 56.329 -1.080 0.000 1.727 96 c CB -0.952 40.694 42.510 -1.441 0.000 2.348 96 c HN 0.945 nan 8.230 nan 0.000 0.519 97 E N 4.749 124.724 120.200 -0.376 0.000 2.165 97 E HA 0.623 4.973 4.350 -0.001 0.000 0.266 97 E C -1.426 175.173 176.600 -0.002 0.000 0.889 97 E CA -0.362 55.961 56.400 -0.130 0.000 0.756 97 E CB 1.670 31.328 29.700 -0.070 0.000 1.131 97 E HN 0.643 nan 8.360 nan 0.000 0.411 98 V N 3.240 123.242 119.914 0.147 0.000 2.680 98 V HA 0.487 4.607 4.120 -0.001 0.000 0.309 98 V C -0.304 175.870 176.094 0.133 0.000 1.052 98 V CA -0.669 61.722 62.300 0.153 0.000 0.908 98 V CB 2.098 34.009 31.823 0.145 0.000 1.001 98 V HN 0.729 nan 8.190 nan 0.000 0.431 99 T N 3.366 117.997 114.554 0.128 0.000 2.861 99 T HA 0.526 4.875 4.350 -0.001 0.000 0.287 99 T C -0.823 173.930 174.700 0.088 0.000 1.003 99 T CA -0.539 61.616 62.100 0.092 0.000 0.977 99 T CB 1.879 70.794 68.868 0.078 0.000 0.996 99 T HN 0.795 nan 8.240 nan 0.000 0.448 100 E N 4.091 124.321 120.200 0.050 0.000 2.255 100 E HA 0.481 4.831 4.350 -0.001 0.000 0.256 100 E C 0.351 176.968 176.600 0.028 0.000 0.887 100 E CA -0.472 55.953 56.400 0.042 0.000 0.782 100 E CB 0.666 30.378 29.700 0.021 0.000 1.214 100 E HN 0.725 nan 8.360 nan 0.000 0.417 101 L N 1.853 123.095 121.223 0.031 0.000 4.438 101 L HA -0.465 3.874 4.340 -0.001 0.000 0.053 101 L C 1.451 178.324 176.870 0.006 0.000 3.682 101 L CA 2.333 57.183 54.840 0.017 0.000 1.233 101 L CB -1.505 40.561 42.059 0.012 0.000 3.182 101 L HN 0.601 nan 8.230 nan 0.000 0.885 102 T N -0.352 114.203 114.554 0.002 0.000 3.014 102 T HA 0.145 4.495 4.350 -0.001 0.000 0.250 102 T C 0.695 175.395 174.700 -0.000 0.000 1.060 102 T CA 0.041 62.139 62.100 -0.004 0.000 1.040 102 T CB 0.028 68.893 68.868 -0.006 0.000 0.971 102 T HN 0.149 nan 8.240 nan 0.000 0.497 103 R N 2.610 123.113 120.500 0.005 0.000 2.543 103 R HA 0.351 4.690 4.340 -0.001 0.000 0.277 103 R C 0.238 176.549 176.300 0.019 0.000 1.074 103 R CA 0.166 56.271 56.100 0.008 0.000 1.076 103 R CB 0.493 30.794 30.300 0.002 0.000 0.993 103 R HN 0.556 nan 8.270 nan 0.000 0.459 104 E N 0.574 120.792 120.200 0.031 0.000 2.429 104 E HA 0.731 5.081 4.350 -0.001 0.000 0.276 104 E C -0.934 175.727 176.600 0.103 0.000 0.953 104 E CA -1.232 55.202 56.400 0.056 0.000 0.787 104 E CB 2.257 31.978 29.700 0.034 0.000 1.307 104 E HN 0.623 nan 8.360 nan 0.000 0.458 105 G N 0.461 109.370 108.800 0.182 0.000 2.601 105 G HA2 0.476 4.435 3.960 -0.001 0.000 0.291 105 G HA3 0.476 4.435 3.960 -0.001 0.000 0.291 105 G C -1.763 173.277 174.900 0.232 0.000 1.456 105 G CA -0.580 44.699 45.100 0.300 0.000 0.804 105 G HN 0.794 nan 8.290 nan 0.000 0.499 106 E N -1.364 118.790 120.200 -0.076 0.000 2.416 106 E HA 0.796 5.145 4.350 -0.001 0.000 0.273 106 E C -1.400 174.737 176.600 -0.772 0.000 0.935 106 E CA -0.968 55.168 56.400 -0.439 0.000 0.784 106 E CB 2.633 32.199 29.700 -0.222 0.000 1.301 106 E HN 0.535 nan 8.360 nan 0.000 0.454 107 T N 0.619 114.697 114.554 -0.794 0.000 2.868 107 T HA 0.527 4.877 4.350 -0.001 0.000 0.306 107 T C -1.545 172.986 174.700 -0.282 0.000 1.224 107 T CA -0.640 61.133 62.100 -0.547 0.000 1.012 107 T CB 1.078 69.540 68.868 -0.676 0.000 1.221 107 T HN 0.491 nan 8.240 nan 0.000 0.499 108 I N 3.496 123.995 120.570 -0.120 0.000 2.433 108 I HA 0.551 4.720 4.170 -0.001 0.000 0.292 108 I C -1.049 175.120 176.117 0.086 0.000 1.001 108 I CA -0.952 60.354 61.300 0.009 0.000 1.119 108 I CB 1.827 39.838 38.000 0.020 0.000 1.289 108 I HN 0.481 nan 8.210 nan 0.000 0.438 109 I N 4.935 125.620 120.570 0.192 0.000 2.498 109 I HA 0.277 4.446 4.170 -0.001 0.000 0.290 109 I C -0.117 176.164 176.117 0.274 0.000 1.032 109 I CA -0.453 60.977 61.300 0.218 0.000 1.073 109 I CB 1.883 40.033 38.000 0.250 0.000 1.251 109 I HN 0.509 nan 8.210 nan 0.000 0.426 110 E N 5.389 125.721 120.200 0.220 0.000 2.152 110 E HA 0.356 4.706 4.350 -0.001 0.000 0.285 110 E C -1.208 175.544 176.600 0.253 0.000 1.043 110 E CA -0.815 55.735 56.400 0.251 0.000 0.839 110 E CB 1.011 30.822 29.700 0.185 0.000 1.069 110 E HN 0.490 nan 8.360 nan 0.000 0.399 111 L N 5.417 126.841 121.223 0.334 0.000 2.281 111 L HA 0.298 4.638 4.340 -0.001 0.000 0.285 111 L C -0.940 176.143 176.870 0.355 0.000 1.074 111 L CA 0.238 55.252 54.840 0.288 0.000 0.817 111 L CB 0.468 42.666 42.059 0.231 0.000 1.168 111 L HN 0.439 nan 8.230 nan 0.000 0.434 112 K N 5.064 125.670 120.400 0.344 0.000 2.345 112 K HA 0.240 4.560 4.320 -0.001 0.000 0.255 112 K C -1.558 175.185 176.600 0.238 0.000 0.934 112 K CA -0.807 55.645 56.287 0.274 0.000 0.801 112 K CB 1.971 34.565 32.500 0.156 0.000 1.137 112 K HN 0.435 nan 8.250 nan 0.000 0.424 113 Y N 2.335 122.616 120.300 -0.032 0.000 2.452 113 Y HA 0.332 4.881 4.550 -0.001 0.000 0.348 113 Y C -0.186 175.577 175.900 -0.228 0.000 0.985 113 Y CA -0.097 57.752 58.100 -0.418 0.000 1.214 113 Y CB 0.308 38.562 38.460 -0.343 0.000 1.136 113 Y HN 0.687 nan 8.280 nan 0.000 0.523 114 R N 4.133 124.194 120.500 -0.733 0.000 2.740 114 R HA 0.833 5.172 4.340 -0.001 0.000 0.282 114 R C -1.370 174.534 176.300 -0.661 0.000 0.969 114 R CA -0.334 55.453 56.100 -0.521 0.000 0.918 114 R CB 0.825 30.971 30.300 -0.257 0.000 1.175 114 R HN 0.595 nan 8.270 nan 0.000 0.464 115 V N 0.000 119.672 119.914 -0.404 0.000 2.409 115 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 115 V CA 0.000 62.154 62.300 -0.242 0.000 1.235 115 V CB 0.000 31.757 31.823 -0.110 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556