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 1yrx_1_C DATA FIRST_RESID 15 DATA SEQUENCE HMVSCCYRSL AAPDLTLRDL LDIVETSQAH NARAQLTGAL FYSQGVFFQW DATA SEQUENCE LEGRPAAVAE VMTHIQRDRR HSNVEILAEE PIAKRRFAGW HMQLSCSEAD DATA SEQUENCE MRSLGLAESR QIVTV 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 15 H HA 0.000 nan 4.556 nan 0.000 0.296 15 H C 0.000 175.351 175.328 0.038 0.000 0.993 15 H CA 0.000 56.068 56.048 0.033 0.000 1.023 15 H CB 0.000 29.780 29.762 0.030 0.000 1.292 16 M N 2.841 122.470 119.600 0.048 0.000 2.436 16 M HA 0.635 5.119 4.480 0.007 0.000 0.331 16 M C 0.592 176.932 176.300 0.067 0.000 1.135 16 M CA -1.260 54.074 55.300 0.057 0.000 0.987 16 M CB 2.389 35.029 32.600 0.068 0.000 1.687 16 M HN 0.791 nan 8.290 nan 0.000 0.445 17 V N -0.460 119.494 119.914 0.068 0.000 2.743 17 V HA 0.687 4.811 4.120 0.007 0.000 0.301 17 V C -0.109 176.046 176.094 0.102 0.000 1.057 17 V CA -0.476 61.869 62.300 0.075 0.000 1.006 17 V CB 1.561 33.420 31.823 0.060 0.000 1.024 17 V HN 0.864 nan 8.190 nan 0.000 0.473 18 S N 2.148 117.917 115.700 0.115 0.000 2.549 18 S HA 0.692 5.166 4.470 0.007 0.000 0.297 18 S C -0.626 174.046 174.600 0.120 0.000 1.115 18 S CA -0.397 57.895 58.200 0.154 0.000 1.059 18 S CB 1.103 64.419 63.200 0.193 0.000 1.046 18 S HN 1.276 nan 8.310 nan 0.000 0.506 19 C N 3.831 123.205 119.300 0.124 0.000 2.797 19 C HA 0.843 5.307 4.460 0.007 0.000 0.306 19 C C -0.839 174.145 174.990 -0.010 0.000 1.207 19 C CA -0.510 58.550 59.018 0.069 0.000 1.507 19 C CB 0.435 28.226 27.740 0.085 0.000 2.028 19 C HN 0.989 nan 8.230 nan 0.000 0.475 20 C N 5.975 125.213 119.300 -0.102 0.000 2.607 20 C HA 0.843 5.307 4.460 0.007 0.000 0.350 20 C C -1.380 173.481 174.990 -0.214 0.000 1.101 20 C CA -0.347 58.445 59.018 -0.376 0.000 1.282 20 C CB 0.200 27.618 27.740 -0.537 0.000 1.825 20 C HN 0.974 nan 8.230 nan 0.000 0.460 21 Y N 4.131 124.221 120.300 -0.350 0.000 2.562 21 Y HA 0.899 5.452 4.550 0.006 0.000 0.345 21 Y C -0.660 174.966 175.900 -0.457 0.000 1.045 21 Y CA -0.998 56.920 58.100 -0.302 0.000 1.028 21 Y CB 0.938 39.292 38.460 -0.176 0.000 1.297 21 Y HN 0.807 nan 8.280 nan 0.000 0.463 22 R N 1.146 121.375 120.500 -0.451 0.000 2.873 22 R HA 0.938 5.282 4.340 0.007 0.000 0.264 22 R C -1.187 175.107 176.300 -0.010 0.000 1.026 22 R CA -0.305 55.420 56.100 -0.624 0.000 1.002 22 R CB 1.797 31.371 30.300 -1.210 0.000 1.174 22 R HN 1.055 nan 8.270 nan 0.000 0.488 23 S N 0.011 115.761 115.700 0.084 0.000 2.611 23 S HA 0.486 4.960 4.470 0.007 0.000 0.268 23 S C -1.182 173.568 174.600 0.250 0.000 1.156 23 S CA -1.152 57.164 58.200 0.193 0.000 0.817 23 S CB 0.963 64.356 63.200 0.321 0.000 1.122 23 S HN 0.473 nan 8.310 nan 0.000 0.466 24 L N 1.869 123.217 121.223 0.207 0.000 2.280 24 L HA 0.706 5.050 4.340 0.007 0.000 0.287 24 L C 0.694 177.744 176.870 0.299 0.000 1.023 24 L CA -0.881 54.080 54.840 0.201 0.000 0.819 24 L CB 1.398 43.522 42.059 0.107 0.000 1.212 24 L HN 1.025 nan 8.230 nan 0.000 0.420 25 A N 3.214 126.212 122.820 0.296 0.000 2.567 25 A HA 0.409 4.733 4.320 0.007 0.000 0.240 25 A C 0.801 178.516 177.584 0.217 0.000 1.053 25 A CA 0.038 52.255 52.037 0.300 0.000 0.755 25 A CB 0.164 19.221 19.000 0.095 0.000 0.978 25 A HN 0.842 nan 8.150 nan 0.000 0.507 26 A N 5.103 128.057 122.820 0.222 0.000 2.565 26 A HA 0.375 4.699 4.320 0.007 0.000 0.237 26 A C -0.497 177.152 177.584 0.108 0.000 1.053 26 A CA -0.260 51.862 52.037 0.142 0.000 0.755 26 A CB -0.240 18.836 19.000 0.126 0.000 0.980 26 A HN 0.733 nan 8.150 nan 0.000 0.506 27 P HA -0.173 nan 4.420 nan 0.000 0.218 27 P C 0.446 177.783 177.300 0.061 0.000 1.148 27 P CA 1.610 64.750 63.100 0.067 0.000 0.822 27 P CB -0.077 31.654 31.700 0.051 0.000 0.784 28 D N -0.816 119.618 120.400 0.057 0.000 2.325 28 D HA 0.015 4.659 4.640 0.007 0.000 0.234 28 D C 0.707 177.037 176.300 0.051 0.000 1.122 28 D CA -0.560 53.468 54.000 0.048 0.000 0.850 28 D CB -0.932 39.892 40.800 0.039 0.000 0.921 28 D HN 0.107 nan 8.370 nan 0.000 0.513 29 L N 2.045 123.306 121.223 0.064 0.000 2.525 29 L HA 0.148 4.492 4.340 0.007 0.000 0.278 29 L C 0.468 177.364 176.870 0.043 0.000 1.218 29 L CA 0.623 55.496 54.840 0.055 0.000 0.878 29 L CB 0.634 42.725 42.059 0.054 0.000 1.127 29 L HN 0.198 nan 8.230 nan 0.000 0.492 30 T N 1.692 116.264 114.554 0.031 0.000 2.940 30 T HA 0.337 4.691 4.350 0.007 0.000 0.288 30 T C 0.749 175.464 174.700 0.024 0.000 1.045 30 T CA -0.592 61.526 62.100 0.030 0.000 1.018 30 T CB 1.062 69.945 68.868 0.026 0.000 1.151 30 T HN 0.582 nan 8.240 nan 0.000 0.529 31 L N 0.905 122.147 121.223 0.030 0.000 2.012 31 L HA 0.106 4.450 4.340 0.007 0.000 0.210 31 L C 2.881 179.766 176.870 0.025 0.000 1.073 31 L CA 1.846 56.705 54.840 0.032 0.000 0.748 31 L CB -0.936 41.145 42.059 0.037 0.000 0.891 31 L HN 0.874 nan 8.230 nan 0.000 0.431 32 R N -0.578 119.935 120.500 0.022 0.000 2.103 32 R HA -0.212 4.132 4.340 0.007 0.000 0.242 32 R C 1.981 178.289 176.300 0.013 0.000 1.142 32 R CA 1.997 58.108 56.100 0.017 0.000 0.960 32 R CB -0.374 29.935 30.300 0.014 0.000 0.858 32 R HN 0.458 nan 8.270 nan 0.000 0.439 33 D N 0.454 120.861 120.400 0.011 0.000 2.104 33 D HA -0.190 4.454 4.640 0.007 0.000 0.194 33 D C 1.987 178.289 176.300 0.004 0.000 0.994 33 D CA 1.308 55.311 54.000 0.005 0.000 0.830 33 D CB -0.217 40.590 40.800 0.011 0.000 0.959 33 D HN 0.287 nan 8.370 nan 0.000 0.452 34 L N 0.277 121.506 121.223 0.010 0.000 2.046 34 L HA -0.161 4.183 4.340 0.007 0.000 0.208 34 L C 2.607 179.502 176.870 0.041 0.000 1.077 34 L CA 0.670 55.523 54.840 0.023 0.000 0.747 34 L CB -0.385 41.682 42.059 0.013 0.000 0.896 34 L HN 0.046 nan 8.230 nan 0.000 0.432 35 L N -0.627 120.617 121.223 0.035 0.000 2.083 35 L HA -0.220 4.124 4.340 0.007 0.000 0.209 35 L C 2.214 179.100 176.870 0.027 0.000 1.083 35 L CA 1.007 55.870 54.840 0.039 0.000 0.752 35 L CB -0.693 41.384 42.059 0.031 0.000 0.899 35 L HN 0.269 nan 8.230 nan 0.000 0.433 36 D N 0.410 120.815 120.400 0.009 0.000 2.117 36 D HA -0.149 4.495 4.640 0.007 0.000 0.197 36 D C 2.305 178.589 176.300 -0.027 0.000 0.987 36 D CA 1.245 55.239 54.000 -0.010 0.000 0.829 36 D CB -0.141 40.648 40.800 -0.018 0.000 0.961 36 D HN 0.296 nan 8.370 nan 0.000 0.460 37 I N 0.396 120.948 120.570 -0.029 0.000 2.163 37 I HA -0.241 3.933 4.170 0.007 0.000 0.243 37 I C 2.420 178.535 176.117 -0.003 0.000 1.085 37 I CA 0.727 61.995 61.300 -0.053 0.000 1.347 37 I CB -0.318 37.645 38.000 -0.061 0.000 1.044 37 I HN -0.087 nan 8.210 nan 0.000 0.408 38 V N 0.864 120.831 119.914 0.090 0.000 2.270 38 V HA -0.292 3.832 4.120 0.007 0.000 0.245 38 V C 2.550 178.697 176.094 0.089 0.000 1.043 38 V CA 2.252 64.669 62.300 0.196 0.000 1.014 38 V CB -0.607 31.338 31.823 0.203 0.000 0.645 38 V HN 0.502 nan 8.190 nan 0.000 0.447 39 E N -0.058 120.167 120.200 0.042 0.000 2.038 39 E HA -0.245 4.109 4.350 0.007 0.000 0.195 39 E C 2.170 178.753 176.600 -0.028 0.000 1.000 39 E CA 2.078 58.489 56.400 0.018 0.000 0.803 39 E CB -0.247 29.460 29.700 0.013 0.000 0.750 39 E HN 0.594 nan 8.360 nan 0.000 0.448 40 T N 0.081 114.599 114.554 -0.061 0.000 2.759 40 T HA -0.124 4.230 4.350 0.007 0.000 0.269 40 T C 2.043 176.645 174.700 -0.165 0.000 1.042 40 T CA 1.482 63.521 62.100 -0.102 0.000 1.140 40 T CB -0.183 68.612 68.868 -0.121 0.000 0.864 40 T HN 0.115 nan 8.240 nan 0.000 0.455 41 S N 1.169 116.709 115.700 -0.267 0.000 2.377 41 S HA -0.045 4.429 4.470 0.007 0.000 0.223 41 S C 2.230 176.497 174.600 -0.555 0.000 1.030 41 S CA 0.606 58.473 58.200 -0.555 0.000 0.970 41 S CB -0.243 62.370 63.200 -0.978 0.000 0.830 41 S HN 0.552 nan 8.310 nan 0.000 0.473 42 Q N 1.336 120.961 119.800 -0.291 0.000 2.061 42 Q HA -0.109 4.235 4.340 0.007 0.000 0.204 42 Q C 2.533 178.500 176.000 -0.055 0.000 0.984 42 Q CA 1.551 57.330 55.803 -0.040 0.000 0.846 42 Q CB -0.457 28.364 28.738 0.138 0.000 0.902 42 Q HN 0.574 nan 8.270 nan 0.000 0.421 43 A N 1.135 123.924 122.820 -0.051 0.000 1.845 43 A HA -0.263 4.061 4.320 0.007 0.000 0.215 43 A C 2.031 179.582 177.584 -0.056 0.000 1.195 43 A CA 1.778 53.793 52.037 -0.037 0.000 0.616 43 A CB -1.097 17.889 19.000 -0.023 0.000 0.832 43 A HN 0.494 nan 8.150 nan 0.000 0.443 44 H N 0.169 119.144 119.070 -0.158 0.000 2.293 44 H HA -0.132 4.428 4.556 0.007 0.000 0.300 44 H C 1.856 177.081 175.328 -0.172 0.000 1.082 44 H CA 2.057 58.002 56.048 -0.171 0.000 1.308 44 H CB -0.151 29.480 29.762 -0.219 0.000 1.375 44 H HN 0.408 nan 8.280 nan 0.000 0.495 45 N N 0.774 119.371 118.700 -0.172 0.000 2.166 45 N HA -0.107 4.637 4.740 0.007 0.000 0.186 45 N C 2.072 177.497 175.510 -0.142 0.000 1.019 45 N CA 1.280 54.209 53.050 -0.202 0.000 0.856 45 N CB -0.629 37.663 38.487 -0.326 0.000 0.993 45 N HN 0.439 nan 8.380 nan 0.000 0.426 46 A N 1.215 123.977 122.820 -0.096 0.000 1.877 46 A HA -0.126 4.198 4.320 0.007 0.000 0.216 46 A C 2.559 180.095 177.584 -0.081 0.000 1.186 46 A CA 2.556 54.566 52.037 -0.045 0.000 0.620 46 A CB -1.000 17.994 19.000 -0.010 0.000 0.822 46 A HN 0.381 nan 8.150 nan 0.000 0.443 47 R N -0.612 119.810 120.500 -0.130 0.000 2.080 47 R HA 0.138 4.482 4.340 0.007 0.000 0.236 47 R C 2.440 178.628 176.300 -0.186 0.000 1.137 47 R CA 2.250 58.262 56.100 -0.148 0.000 0.943 47 R CB -1.728 28.471 30.300 -0.168 0.000 0.846 47 R HN 1.050 nan 8.270 nan 0.000 0.431 48 A N -0.839 121.791 122.820 -0.318 0.000 2.235 48 A HA 0.140 4.464 4.320 0.007 0.000 0.208 48 A C 0.619 178.113 177.584 -0.151 0.000 1.172 48 A CA 0.868 52.722 52.037 -0.306 0.000 0.786 48 A CB 0.106 18.755 19.000 -0.584 0.000 0.804 48 A HN 0.581 nan 8.150 nan 0.000 0.479 49 Q N -2.215 117.524 119.800 -0.102 0.000 2.501 49 Q HA -0.157 4.187 4.340 0.007 0.000 0.275 49 Q C -0.784 175.217 176.000 0.000 0.000 1.074 49 Q CA 0.682 56.467 55.803 -0.031 0.000 0.974 49 Q CB -2.288 26.440 28.738 -0.017 0.000 1.307 49 Q HN 0.623 nan 8.270 nan 0.000 0.513 50 L N 1.880 123.094 121.223 -0.015 0.000 2.272 50 L HA 0.288 4.632 4.340 0.007 0.000 0.284 50 L C 1.031 177.958 176.870 0.094 0.000 1.045 50 L CA -0.123 54.733 54.840 0.026 0.000 0.842 50 L CB 1.130 43.178 42.059 -0.019 0.000 1.224 50 L HN 0.105 nan 8.230 nan 0.000 0.430 51 T N -0.228 114.417 114.554 0.151 0.000 2.899 51 T HA 0.895 5.249 4.350 0.007 0.000 0.284 51 T C 0.346 175.168 174.700 0.203 0.000 1.004 51 T CA -0.059 62.175 62.100 0.223 0.000 1.043 51 T CB 2.133 71.149 68.868 0.248 0.000 1.013 51 T HN 0.785 nan 8.240 nan 0.000 0.518 52 G N -0.312 108.530 108.800 0.069 0.000 2.350 52 G HA2 0.568 4.532 3.960 0.007 0.000 0.282 52 G HA3 0.568 4.532 3.960 0.007 0.000 0.282 52 G C -1.570 172.902 174.900 -0.715 0.000 1.314 52 G CA -0.349 44.455 45.100 -0.494 0.000 0.915 52 G HN 1.507 nan 8.290 nan 0.000 0.499 53 A N -1.037 121.320 122.820 -0.771 0.000 2.486 53 A HA 0.823 5.147 4.320 0.007 0.000 0.300 53 A C -1.459 175.949 177.584 -0.292 0.000 1.048 53 A CA -0.435 51.055 52.037 -0.911 0.000 0.696 53 A CB 1.917 20.344 19.000 -0.954 0.000 1.278 53 A HN 2.102 nan 8.150 nan 0.000 0.405 54 L N 2.045 122.954 121.223 -0.524 0.000 2.305 54 L HA 0.813 5.158 4.340 0.007 0.000 0.284 54 L C -1.599 175.207 176.870 -0.107 0.000 1.013 54 L CA -0.288 54.560 54.840 0.013 0.000 0.819 54 L CB 0.443 42.633 42.059 0.218 0.000 1.227 54 L HN 0.534 nan 8.230 nan 0.000 0.417 55 F N 5.227 125.318 119.950 0.235 0.000 2.436 55 F HA 0.398 4.928 4.527 0.006 0.000 0.340 55 F C -0.820 175.227 175.800 0.412 0.000 1.113 55 F CA -0.471 57.680 58.000 0.252 0.000 1.022 55 F CB 1.316 40.450 39.000 0.224 0.000 1.128 55 F HN 0.409 nan 8.300 nan 0.000 0.466 56 Y N 2.632 123.112 120.300 0.300 0.000 2.326 56 Y HA 0.528 5.081 4.550 0.005 0.000 0.331 56 Y C -0.746 175.196 175.900 0.071 0.000 0.962 56 Y CA -0.999 57.179 58.100 0.129 0.000 1.167 56 Y CB 1.682 40.167 38.460 0.043 0.000 1.148 56 Y HN 0.472 nan 8.280 nan 0.000 0.463 57 S N 7.071 122.540 115.700 -0.385 0.000 2.746 57 S HA 0.284 4.758 4.470 0.007 0.000 0.273 57 S C -1.487 172.834 174.600 -0.465 0.000 1.172 57 S CA -0.395 57.589 58.200 -0.360 0.000 1.116 57 S CB -0.003 63.140 63.200 -0.096 0.000 1.057 57 S HN 0.870 nan 8.310 nan 0.000 0.483 58 Q N 3.159 122.586 119.800 -0.621 0.000 2.417 58 Q HA -0.169 4.175 4.340 0.007 0.000 0.362 58 Q C 0.740 176.570 176.000 -0.283 0.000 1.384 58 Q CA 1.196 56.769 55.803 -0.382 0.000 1.017 58 Q CB -2.153 26.476 28.738 -0.181 0.000 1.157 58 Q HN 1.827 nan 8.270 nan 0.000 0.313 59 G N -0.507 108.122 108.800 -0.286 0.000 2.212 59 G HA2 -0.298 3.666 3.960 0.007 0.000 0.266 59 G HA3 -0.298 3.666 3.960 0.007 0.000 0.266 59 G C 0.161 175.057 174.900 -0.007 0.000 0.978 59 G CA 0.080 45.160 45.100 -0.035 0.000 0.632 59 G HN 1.180 nan 8.290 nan 0.000 0.537 60 V N 0.902 120.746 119.914 -0.117 0.000 2.487 60 V HA 0.742 4.866 4.120 0.007 0.000 0.298 60 V C -0.336 175.828 176.094 0.116 0.000 1.028 60 V CA -1.007 61.318 62.300 0.042 0.000 0.860 60 V CB 1.528 33.416 31.823 0.107 0.000 0.991 60 V HN 0.172 nan 8.190 nan 0.000 0.427 61 F N 3.914 124.070 119.950 0.343 0.000 2.425 61 F HA 0.711 5.243 4.527 0.007 0.000 0.331 61 F C -0.287 175.604 175.800 0.150 0.000 1.085 61 F CA -0.908 57.300 58.000 0.346 0.000 1.028 61 F CB 1.546 40.743 39.000 0.328 0.000 1.177 61 F HN 0.299 nan 8.300 nan 0.000 0.487 62 F N 1.754 121.898 119.950 0.324 0.000 2.557 62 F HA 0.414 4.944 4.527 0.006 0.000 0.316 62 F C -0.450 175.391 175.800 0.068 0.000 1.141 62 F CA -0.563 57.469 58.000 0.052 0.000 0.922 62 F CB 1.961 41.077 39.000 0.194 0.000 1.194 62 F HN 0.341 nan 8.300 nan 0.000 0.443 63 Q N 4.039 123.626 119.800 -0.354 0.000 2.372 63 Q HA 0.386 4.730 4.340 0.007 0.000 0.273 63 Q C -1.794 174.149 176.000 -0.094 0.000 1.078 63 Q CA -0.685 55.077 55.803 -0.068 0.000 0.806 63 Q CB 2.259 30.882 28.738 -0.193 0.000 1.332 63 Q HN 0.689 nan 8.270 nan 0.000 0.435 64 W N 4.899 126.228 121.300 0.048 0.000 2.587 64 W HA 0.539 5.203 4.660 0.006 0.000 0.324 64 W C -1.258 175.271 176.519 0.017 0.000 1.040 64 W CA -0.662 56.708 57.345 0.041 0.000 1.222 64 W CB 1.486 30.950 29.460 0.007 0.000 1.381 64 W HN 0.478 nan 8.180 nan 0.000 0.483 65 L N 2.666 124.039 121.223 0.251 0.000 2.410 65 L HA 0.411 4.755 4.340 0.007 0.000 0.270 65 L C -0.406 176.580 176.870 0.194 0.000 0.983 65 L CA -0.601 54.358 54.840 0.199 0.000 0.822 65 L CB 2.270 44.429 42.059 0.167 0.000 1.285 65 L HN 0.322 nan 8.230 nan 0.000 0.409 66 E N 1.264 121.573 120.200 0.182 0.000 2.317 66 E HA 0.888 5.242 4.350 0.007 0.000 0.270 66 E C -0.366 176.308 176.600 0.124 0.000 0.885 66 E CA -0.947 55.558 56.400 0.175 0.000 0.760 66 E CB 2.823 32.662 29.700 0.232 0.000 1.227 66 E HN 0.771 nan 8.360 nan 0.000 0.434 67 G N -0.518 108.343 108.800 0.101 0.000 2.356 67 G HA2 0.365 4.329 3.960 0.007 0.000 0.288 67 G HA3 0.365 4.329 3.960 0.007 0.000 0.288 67 G C -1.013 173.920 174.900 0.055 0.000 1.302 67 G CA -0.548 44.594 45.100 0.070 0.000 0.887 67 G HN 0.587 nan 8.290 nan 0.000 0.521 68 R N 0.687 121.210 120.500 0.038 0.000 2.538 68 R HA 0.526 4.870 4.340 0.007 0.000 0.282 68 R C -0.426 175.893 176.300 0.032 0.000 1.009 68 R CA 0.378 56.496 56.100 0.031 0.000 1.063 68 R CB -1.129 29.183 30.300 0.019 0.000 0.945 68 R HN 0.508 nan 8.270 nan 0.000 0.414 69 P HA -0.345 nan 4.420 nan 0.000 0.219 69 P C 1.384 178.700 177.300 0.027 0.000 1.161 69 P CA 2.523 65.641 63.100 0.031 0.000 0.909 69 P CB -0.014 31.701 31.700 0.026 0.000 0.793 70 A N -0.107 122.726 122.820 0.023 0.000 1.898 70 A HA -0.029 4.295 4.320 0.007 0.000 0.216 70 A C 2.468 180.068 177.584 0.028 0.000 1.181 70 A CA 2.224 54.275 52.037 0.022 0.000 0.620 70 A CB -1.528 17.483 19.000 0.018 0.000 0.819 70 A HN 0.223 nan 8.150 nan 0.000 0.442 71 A N -0.428 122.407 122.820 0.025 0.000 1.940 71 A HA -0.042 4.282 4.320 0.007 0.000 0.219 71 A C 2.195 179.805 177.584 0.042 0.000 1.176 71 A CA 2.000 54.053 52.037 0.027 0.000 0.631 71 A CB -0.849 18.154 19.000 0.006 0.000 0.814 71 A HN 0.441 nan 8.150 nan 0.000 0.446 72 V N -0.518 119.420 119.914 0.040 0.000 2.379 72 V HA -0.134 3.990 4.120 0.007 0.000 0.245 72 V C 2.990 179.104 176.094 0.034 0.000 1.044 72 V CA 1.639 63.966 62.300 0.044 0.000 1.036 72 V CB -1.287 30.567 31.823 0.053 0.000 0.664 72 V HN 0.586 nan 8.190 nan 0.000 0.453 73 A N -0.393 122.444 122.820 0.029 0.000 1.933 73 A HA -0.226 4.098 4.320 0.007 0.000 0.218 73 A C 2.228 179.829 177.584 0.029 0.000 1.175 73 A CA 1.824 53.873 52.037 0.020 0.000 0.628 73 A CB -0.430 18.580 19.000 0.017 0.000 0.814 73 A HN 0.587 nan 8.150 nan 0.000 0.444 74 E N -0.746 119.481 120.200 0.045 0.000 2.047 74 E HA -0.124 4.230 4.350 0.007 0.000 0.191 74 E C 2.049 178.701 176.600 0.086 0.000 0.987 74 E CA 1.210 57.657 56.400 0.078 0.000 0.799 74 E CB -0.286 29.457 29.700 0.072 0.000 0.752 74 E HN 0.372 nan 8.360 nan 0.000 0.449 75 V N 1.132 121.052 119.914 0.010 0.000 2.295 75 V HA -0.266 3.858 4.120 0.007 0.000 0.246 75 V C 2.223 178.305 176.094 -0.020 0.000 1.049 75 V CA 1.453 63.711 62.300 -0.071 0.000 1.024 75 V CB -0.196 31.588 31.823 -0.064 0.000 0.648 75 V HN 0.295 nan 8.190 nan 0.000 0.447 76 M N -0.486 119.106 119.600 -0.014 0.000 2.108 76 M HA -0.163 4.321 4.480 0.007 0.000 0.261 76 M C 2.253 178.518 176.300 -0.060 0.000 1.066 76 M CA 2.424 57.689 55.300 -0.058 0.000 1.107 76 M CB -1.888 30.679 32.600 -0.055 0.000 1.356 76 M HN 0.397 nan 8.290 nan 0.000 0.406 77 T N -0.485 114.061 114.554 -0.013 0.000 2.737 77 T HA -0.188 4.166 4.350 0.007 0.000 0.269 77 T C 1.714 176.376 174.700 -0.063 0.000 1.040 77 T CA 1.279 63.358 62.100 -0.034 0.000 1.142 77 T CB -0.318 68.543 68.868 -0.011 0.000 0.861 77 T HN 0.457 nan 8.240 nan 0.000 0.456 78 H N -0.274 118.729 119.070 -0.112 0.000 2.403 78 H HA 0.133 4.693 4.556 0.006 0.000 0.298 78 H C 2.358 177.620 175.328 -0.110 0.000 1.059 78 H CA 1.010 56.986 56.048 -0.121 0.000 1.363 78 H CB -0.014 29.647 29.762 -0.168 0.000 1.410 78 H HN 0.332 nan 8.280 nan 0.000 0.528 79 I N 1.017 121.591 120.570 0.008 0.000 2.202 79 I HA -0.254 3.920 4.170 0.007 0.000 0.242 79 I C 2.596 178.743 176.117 0.050 0.000 1.091 79 I CA 0.968 62.258 61.300 -0.017 0.000 1.368 79 I CB -0.214 37.717 38.000 -0.115 0.000 1.058 79 I HN 0.183 nan 8.210 nan 0.000 0.410 80 Q N 0.890 120.633 119.800 -0.095 0.000 2.248 80 Q HA -0.225 4.119 4.340 0.007 0.000 0.208 80 Q C 2.019 177.963 176.000 -0.095 0.000 0.984 80 Q CA 1.545 57.261 55.803 -0.145 0.000 0.875 80 Q CB -0.224 28.424 28.738 -0.149 0.000 0.910 80 Q HN 0.645 nan 8.270 nan 0.000 0.433 81 R N 0.013 120.475 120.500 -0.064 0.000 2.362 81 R HA 0.184 4.528 4.340 0.007 0.000 0.227 81 R C 0.129 176.422 176.300 -0.012 0.000 0.905 81 R CA -0.183 55.883 56.100 -0.056 0.000 1.067 81 R CB 0.255 30.500 30.300 -0.093 0.000 1.078 81 R HN -0.145 nan 8.270 nan 0.000 0.516 82 D N 1.760 122.187 120.400 0.045 0.000 2.401 82 D HA 0.010 4.654 4.640 0.007 0.000 0.254 82 D C 0.137 176.512 176.300 0.125 0.000 1.192 82 D CA 0.080 54.115 54.000 0.059 0.000 0.885 82 D CB 1.032 41.830 40.800 -0.003 0.000 1.147 82 D HN 0.128 nan 8.370 nan 0.000 0.478 83 R N 2.194 122.730 120.500 0.060 0.000 2.276 83 R HA 0.028 4.373 4.340 0.007 0.000 0.203 83 R C 1.726 178.087 176.300 0.101 0.000 1.017 83 R CA 0.564 56.706 56.100 0.070 0.000 1.010 83 R CB 0.191 30.510 30.300 0.032 0.000 0.900 83 R HN 0.366 nan 8.270 nan 0.000 0.469 84 R N -0.217 120.335 120.500 0.087 0.000 2.323 84 R HA 0.020 4.364 4.340 0.007 0.000 0.198 84 R C 0.065 176.508 176.300 0.239 0.000 0.988 84 R CA 0.627 56.782 56.100 0.093 0.000 1.041 84 R CB -0.176 30.122 30.300 -0.003 0.000 0.926 84 R HN 0.528 nan 8.270 nan 0.000 0.476 85 H N -3.196 115.939 119.070 0.108 0.000 2.990 85 H HA 0.587 5.147 4.556 0.006 0.000 0.343 85 H C -0.872 174.509 175.328 0.089 0.000 1.270 85 H CA -1.132 55.020 56.048 0.173 0.000 1.118 85 H CB 1.672 31.601 29.762 0.278 0.000 1.861 85 H HN -0.024 nan 8.280 nan 0.000 0.544 86 S N -0.381 115.356 115.700 0.061 0.000 2.903 86 S HA 0.273 4.747 4.470 0.007 0.000 0.314 86 S C -0.460 174.080 174.600 -0.100 0.000 1.177 86 S CA -0.735 57.427 58.200 -0.064 0.000 0.859 86 S CB 0.729 63.934 63.200 0.008 0.000 1.265 86 S HN 0.955 nan 8.310 nan 0.000 0.584 87 N N -0.028 118.626 118.700 -0.078 0.000 2.699 87 N HA -0.118 4.626 4.740 0.007 0.000 0.256 87 N C -0.830 174.624 175.510 -0.092 0.000 0.993 87 N CA 0.675 53.687 53.050 -0.062 0.000 0.759 87 N CB -1.142 37.334 38.487 -0.018 0.000 0.906 87 N HN 0.522 nan 8.380 nan 0.000 0.541 88 V N 1.103 120.916 119.914 -0.167 0.000 2.389 88 V HA 0.122 4.246 4.120 0.007 0.000 0.264 88 V C 0.503 176.524 176.094 -0.122 0.000 1.049 88 V CA 0.150 62.334 62.300 -0.194 0.000 0.932 88 V CB 1.123 32.713 31.823 -0.388 0.000 1.011 88 V HN 0.179 nan 8.190 nan 0.000 0.475 89 E N 4.491 124.654 120.200 -0.062 0.000 2.129 89 E HA 0.438 4.793 4.350 0.007 0.000 0.268 89 E C -0.273 176.311 176.600 -0.027 0.000 0.900 89 E CA -0.533 55.835 56.400 -0.053 0.000 0.755 89 E CB 1.985 31.654 29.700 -0.052 0.000 1.117 89 E HN 0.480 nan 8.360 nan 0.000 0.410 90 I N 4.259 124.811 120.570 -0.031 0.000 2.754 90 I HA -0.036 4.138 4.170 0.007 0.000 0.285 90 I C 0.236 176.337 176.117 -0.027 0.000 1.166 90 I CA 0.739 62.034 61.300 -0.010 0.000 1.417 90 I CB 0.713 38.700 38.000 -0.022 0.000 1.382 90 I HN 0.798 nan 8.210 nan 0.000 0.588 91 L N 6.308 127.508 121.223 -0.039 0.000 2.624 91 L HA 0.347 4.691 4.340 0.007 0.000 0.222 91 L C 0.226 177.085 176.870 -0.019 0.000 1.046 91 L CA 0.135 54.952 54.840 -0.038 0.000 0.872 91 L CB 0.262 42.284 42.059 -0.063 0.000 1.190 91 L HN 0.695 nan 8.230 nan 0.000 0.487 92 A N 0.739 123.544 122.820 -0.025 0.000 2.579 92 A HA 0.478 4.802 4.320 0.007 0.000 0.288 92 A C -1.255 176.334 177.584 0.009 0.000 1.079 92 A CA -0.301 51.737 52.037 0.001 0.000 0.889 92 A CB 0.787 19.797 19.000 0.016 0.000 1.439 92 A HN 0.028 nan 8.150 nan 0.000 0.399 93 E N 1.433 121.643 120.200 0.018 0.000 2.134 93 E HA 0.642 4.996 4.350 0.007 0.000 0.278 93 E C -0.611 176.012 176.600 0.038 0.000 0.959 93 E CA 0.109 56.526 56.400 0.029 0.000 0.783 93 E CB 0.990 30.701 29.700 0.020 0.000 1.095 93 E HN 0.513 nan 8.360 nan 0.000 0.399 94 E N 4.098 124.329 120.200 0.053 0.000 2.343 94 E HA 0.397 4.751 4.350 0.007 0.000 0.278 94 E C -2.617 174.021 176.600 0.063 0.000 0.910 94 E CA -2.388 54.046 56.400 0.057 0.000 0.757 94 E CB 1.739 31.480 29.700 0.069 0.000 1.218 94 E HN 0.321 nan 8.360 nan 0.000 0.435 95 P HA 0.282 nan 4.420 nan 0.000 0.271 95 P C -0.746 176.591 177.300 0.062 0.000 1.216 95 P CA -0.058 63.074 63.100 0.053 0.000 0.771 95 P CB 0.536 32.261 31.700 0.041 0.000 0.864 96 I N 1.051 121.661 120.570 0.068 0.000 2.545 96 I HA 0.627 4.801 4.170 0.007 0.000 0.292 96 I C 1.247 177.401 176.117 0.061 0.000 1.040 96 I CA -0.789 60.555 61.300 0.074 0.000 1.068 96 I CB 1.228 39.288 38.000 0.100 0.000 1.251 96 I HN 0.491 nan 8.210 nan 0.000 0.424 97 A N 3.674 126.526 122.820 0.053 0.000 1.874 97 A HA 0.501 4.825 4.320 0.007 0.000 0.214 97 A C 1.583 179.194 177.584 0.045 0.000 1.189 97 A CA 1.891 53.954 52.037 0.043 0.000 0.615 97 A CB -0.426 18.595 19.000 0.034 0.000 0.830 97 A HN 1.913 nan 8.150 nan 0.000 0.443 98 K N -0.352 120.077 120.400 0.049 0.000 2.316 98 K HA 0.731 5.055 4.320 0.007 0.000 0.234 98 K C -0.276 176.368 176.600 0.073 0.000 1.054 98 K CA -0.766 55.551 56.287 0.051 0.000 0.879 98 K CB 0.406 32.928 32.500 0.036 0.000 1.252 98 K HN 0.451 nan 8.250 nan 0.000 0.471 99 R N -0.286 120.261 120.500 0.078 0.000 2.486 99 R HA 0.568 4.912 4.340 0.007 0.000 0.286 99 R C 1.252 177.601 176.300 0.082 0.000 0.999 99 R CA 0.107 56.277 56.100 0.115 0.000 0.993 99 R CB 1.406 31.785 30.300 0.132 0.000 1.084 99 R HN 0.763 nan 8.270 nan 0.000 0.487 100 R N 2.139 122.700 120.500 0.102 0.000 2.362 100 R HA 0.202 4.546 4.340 0.007 0.000 0.227 100 R C -0.199 175.890 176.300 -0.351 0.000 0.905 100 R CA 0.637 56.672 56.100 -0.108 0.000 1.067 100 R CB 0.063 30.278 30.300 -0.141 0.000 1.078 100 R HN 0.439 nan 8.270 nan 0.000 0.516 101 F N -1.778 118.216 119.950 0.075 0.000 2.540 101 F HA 0.601 5.132 4.527 0.007 0.000 0.317 101 F C 1.296 177.142 175.800 0.077 0.000 1.104 101 F CA -0.783 57.264 58.000 0.078 0.000 0.913 101 F CB 2.387 41.453 39.000 0.110 0.000 1.170 101 F HN 0.039 nan 8.300 nan 0.000 0.450 102 A N 2.256 125.214 122.820 0.230 0.000 1.854 102 A HA 0.417 4.741 4.320 0.007 0.000 0.214 102 A C 1.226 178.915 177.584 0.175 0.000 1.192 102 A CA 1.584 53.712 52.037 0.152 0.000 0.611 102 A CB -0.761 18.294 19.000 0.093 0.000 0.832 102 A HN 0.868 nan 8.150 nan 0.000 0.442 103 G N -3.136 105.793 108.800 0.215 0.000 3.183 103 G HA2 0.436 4.400 3.960 0.007 0.000 0.247 103 G HA3 0.436 4.400 3.960 0.007 0.000 0.247 103 G C -1.503 173.565 174.900 0.280 0.000 1.211 103 G CA -0.371 44.859 45.100 0.217 0.000 0.835 103 G HN 0.452 nan 8.290 nan 0.000 0.604 104 W N 1.705 123.051 121.300 0.076 0.000 2.666 104 W HA 0.736 5.399 4.660 0.006 0.000 0.334 104 W C -0.519 176.042 176.519 0.069 0.000 1.051 104 W CA -0.553 56.800 57.345 0.014 0.000 1.224 104 W CB 1.271 30.716 29.460 -0.024 0.000 1.405 104 W HN 0.824 nan 8.180 nan 0.000 0.513 105 H N 4.394 122.834 119.070 -1.050 0.000 3.042 105 H HA 0.444 5.004 4.556 0.006 0.000 0.346 105 H C -1.799 172.664 175.328 -1.442 0.000 1.294 105 H CA -1.228 54.203 56.048 -1.028 0.000 1.141 105 H CB 1.520 31.001 29.762 -0.468 0.000 1.872 105 H HN 0.617 nan 8.280 nan 0.000 0.541 106 M N 1.897 120.939 119.600 -0.930 0.000 2.404 106 M HA 0.281 4.765 4.480 0.007 0.000 0.338 106 M C -1.069 175.060 176.300 -0.286 0.000 1.150 106 M CA -0.588 54.332 55.300 -0.633 0.000 1.016 106 M CB 1.902 34.343 32.600 -0.264 0.000 1.672 106 M HN 0.752 nan 8.290 nan 0.000 0.448 107 Q N 3.930 123.518 119.800 -0.353 0.000 2.330 107 Q HA 0.623 4.967 4.340 0.007 0.000 0.269 107 Q C -2.173 173.822 176.000 -0.007 0.000 1.022 107 Q CA -0.708 54.981 55.803 -0.189 0.000 0.796 107 Q CB 1.761 30.280 28.738 -0.364 0.000 1.271 107 Q HN 0.713 nan 8.270 nan 0.000 0.450 108 L N 1.894 123.149 121.223 0.054 0.000 2.385 108 L HA 0.465 4.809 4.340 0.007 0.000 0.273 108 L C -0.231 176.680 176.870 0.069 0.000 0.990 108 L CA -0.460 54.453 54.840 0.120 0.000 0.821 108 L CB 2.220 44.370 42.059 0.152 0.000 1.279 108 L HN 0.525 nan 8.230 nan 0.000 0.412 109 S N 0.614 116.337 115.700 0.038 0.000 2.549 109 S HA 0.121 4.595 4.470 0.007 0.000 0.286 109 S C -0.236 174.371 174.600 0.012 0.000 1.314 109 S CA -0.161 58.040 58.200 0.002 0.000 1.062 109 S CB 0.277 63.444 63.200 -0.055 0.000 0.865 109 S HN 0.715 nan 8.310 nan 0.000 0.498 110 C N 5.064 124.370 119.300 0.010 0.000 3.287 110 C HA 0.478 4.943 4.460 0.007 0.000 0.260 110 C C 0.474 175.468 174.990 0.006 0.000 1.133 110 C CA -0.759 58.268 59.018 0.015 0.000 1.402 110 C CB -1.541 26.213 27.740 0.024 0.000 1.832 110 C HN 0.970 nan 8.230 nan 0.000 0.509 111 S N 1.697 117.396 115.700 -0.002 0.000 2.632 111 S HA 0.655 5.129 4.470 0.007 0.000 0.267 111 S C 0.405 175.005 174.600 0.001 0.000 1.276 111 S CA 0.345 58.543 58.200 -0.004 0.000 0.998 111 S CB 1.076 64.269 63.200 -0.011 0.000 0.953 111 S HN 0.964 nan 8.310 nan 0.000 0.547 112 E N -0.527 119.673 120.200 -0.000 0.000 2.053 112 E HA 0.513 4.868 4.350 0.007 0.000 0.297 112 E C 0.664 177.265 176.600 0.001 0.000 1.173 112 E CA -0.087 56.314 56.400 0.002 0.000 1.219 112 E CB -1.338 28.362 29.700 0.001 0.000 1.103 112 E HN 1.346 nan 8.360 nan 0.000 0.476 113 A N 0.108 122.929 122.820 0.002 0.000 1.902 113 A HA -0.001 4.323 4.320 0.007 0.000 0.171 113 A C 1.490 179.077 177.584 0.005 0.000 2.094 113 A CA 0.570 52.609 52.037 0.002 0.000 1.626 113 A CB -0.176 18.822 19.000 -0.003 0.000 1.568 113 A HN 0.404 nan 8.150 nan 0.000 0.280 114 D N 0.232 120.635 120.400 0.005 0.000 2.149 114 D HA -0.099 4.545 4.640 0.007 0.000 0.201 114 D C 1.824 178.138 176.300 0.023 0.000 0.972 114 D CA 1.417 55.426 54.000 0.015 0.000 0.835 114 D CB -0.077 40.731 40.800 0.014 0.000 0.966 114 D HN 0.341 nan 8.370 nan 0.000 0.476 115 M N 0.816 120.427 119.600 0.018 0.000 2.117 115 M HA -0.157 4.327 4.480 0.007 0.000 0.262 115 M C 2.724 179.035 176.300 0.017 0.000 1.065 115 M CA 1.219 56.530 55.300 0.019 0.000 1.114 115 M CB -1.234 31.375 32.600 0.014 0.000 1.361 115 M HN 0.026 nan 8.290 nan 0.000 0.408 116 R N 0.472 120.980 120.500 0.014 0.000 2.115 116 R HA -0.055 4.289 4.340 0.007 0.000 0.230 116 R C 2.152 178.461 176.300 0.015 0.000 1.111 116 R CA 1.917 58.024 56.100 0.012 0.000 0.976 116 R CB -1.880 28.425 30.300 0.009 0.000 0.870 116 R HN 0.674 nan 8.270 nan 0.000 0.445 117 S N -0.328 115.383 115.700 0.018 0.000 2.527 117 S HA 0.116 4.590 4.470 0.007 0.000 0.222 117 S C 1.805 176.421 174.600 0.027 0.000 0.985 117 S CA 0.662 58.875 58.200 0.022 0.000 0.921 117 S CB -0.053 63.161 63.200 0.024 0.000 0.772 117 S HN 0.504 nan 8.310 nan 0.000 0.529 118 L N 0.917 122.156 121.223 0.027 0.000 2.591 118 L HA 0.311 4.655 4.340 0.007 0.000 0.228 118 L C 1.686 178.570 176.870 0.022 0.000 1.133 118 L CA 0.350 55.207 54.840 0.028 0.000 0.880 118 L CB -0.587 41.491 42.059 0.032 0.000 1.033 118 L HN 0.584 nan 8.230 nan 0.000 0.450 119 G N 1.171 109.982 108.800 0.019 0.000 2.221 119 G HA2 -0.273 3.691 3.960 0.007 0.000 0.265 119 G HA3 -0.273 3.691 3.960 0.007 0.000 0.265 119 G C -0.077 174.832 174.900 0.014 0.000 1.041 119 G CA 0.044 45.154 45.100 0.015 0.000 0.807 119 G HN 0.260 nan 8.290 nan 0.000 0.502 120 L N -0.366 120.866 121.223 0.015 0.000 2.346 120 L HA 0.828 5.172 4.340 0.007 0.000 0.274 120 L C 0.379 177.256 176.870 0.011 0.000 1.007 120 L CA -0.701 54.147 54.840 0.014 0.000 0.818 120 L CB 2.215 44.283 42.059 0.016 0.000 1.284 120 L HN 0.316 nan 8.230 nan 0.000 0.424 121 A N 2.452 125.278 122.820 0.010 0.000 2.330 121 A HA 0.608 4.933 4.320 0.007 0.000 0.313 121 A C -0.861 176.727 177.584 0.007 0.000 1.124 121 A CA -0.468 51.574 52.037 0.008 0.000 0.774 121 A CB 1.446 20.450 19.000 0.007 0.000 1.198 121 A HN 0.753 nan 8.150 nan 0.000 0.465 122 E N 1.649 121.852 120.200 0.006 0.000 2.212 122 E HA 0.685 5.039 4.350 0.007 0.000 0.268 122 E C -0.683 175.920 176.600 0.004 0.000 0.902 122 E CA -0.388 56.016 56.400 0.006 0.000 0.779 122 E CB 1.439 31.143 29.700 0.007 0.000 1.172 122 E HN 0.789 nan 8.360 nan 0.000 0.409 123 S N 3.118 118.820 115.700 0.003 0.000 2.556 123 S HA 0.567 5.041 4.470 0.007 0.000 0.271 123 S C -0.852 173.749 174.600 0.002 0.000 1.135 123 S CA -1.118 57.083 58.200 0.002 0.000 0.858 123 S CB 1.824 65.025 63.200 0.002 0.000 1.114 123 S HN 0.571 nan 8.310 nan 0.000 0.468 124 R N 0.665 121.166 120.500 0.001 0.000 2.486 124 R HA 0.634 4.978 4.340 0.007 0.000 0.286 124 R C -0.723 175.577 176.300 0.000 0.000 0.999 124 R CA -0.162 55.938 56.100 0.000 0.000 0.993 124 R CB 0.935 31.234 30.300 -0.001 0.000 1.084 124 R HN 0.816 nan 8.270 nan 0.000 0.487 125 Q N 2.840 122.640 119.800 -0.000 0.000 2.416 125 Q HA 0.390 4.734 4.340 0.007 0.000 0.281 125 Q C -1.010 174.990 176.000 -0.001 0.000 1.067 125 Q CA -0.915 54.888 55.803 -0.000 0.000 0.809 125 Q CB 2.633 31.372 28.738 0.000 0.000 1.418 125 Q HN 0.515 nan 8.270 nan 0.000 0.411 126 I N 1.267 121.837 120.570 -0.001 0.000 2.353 126 I HA 0.466 4.640 4.170 0.007 0.000 0.293 126 I C -0.488 175.629 176.117 -0.001 0.000 0.992 126 I CA -0.767 60.532 61.300 -0.001 0.000 1.268 126 I CB 1.624 39.623 38.000 -0.001 0.000 1.387 126 I HN 0.196 nan 8.210 nan 0.000 0.478 127 V N 5.226 125.140 119.914 -0.001 0.000 2.876 127 V HA 0.488 4.612 4.120 0.007 0.000 0.312 127 V C 0.025 176.119 176.094 -0.000 0.000 1.085 127 V CA -0.412 61.888 62.300 -0.000 0.000 0.945 127 V CB 2.673 34.496 31.823 0.000 0.000 1.017 127 V HN 0.889 nan 8.190 nan 0.000 0.428 128 T N 3.524 118.078 114.554 -0.000 0.000 2.918 128 T HA 0.601 4.955 4.350 0.007 0.000 0.302 128 T C -0.038 174.662 174.700 -0.000 0.000 1.045 128 T CA 0.044 62.144 62.100 -0.000 0.000 1.114 128 T CB 1.169 70.037 68.868 -0.000 0.000 0.965 128 T HN 1.201 nan 8.240 nan 0.000 0.540 129 V N 0.000 119.914 119.914 -0.000 0.000 2.409 129 V HA 0.000 4.124 4.120 0.007 0.000 0.244 129 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 129 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 129 V HN 0.000 nan 8.190 nan 0.000 0.556