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 3dgd_1_C DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPMHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE MLSPYSYSTT AVVTNP 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.972 174.990 -0.031 0.000 1.270 10 C CA 0.000 59.017 59.018 -0.001 0.000 1.963 10 C CB 0.000 27.734 27.740 -0.010 0.000 2.134 11 P HA 0.009 nan 4.420 nan 0.000 0.220 11 P C -0.147 177.014 177.300 -0.233 0.000 1.148 11 P CA 0.756 63.822 63.100 -0.056 0.000 0.803 11 P CB 0.274 31.964 31.700 -0.015 0.000 0.782 12 L N -1.171 119.845 121.223 -0.346 0.000 2.470 12 L HA 0.595 4.892 4.340 -0.071 0.000 0.268 12 L C -1.246 175.481 176.870 -0.238 0.000 0.964 12 L CA -0.744 53.882 54.840 -0.357 0.000 0.839 12 L CB 1.815 43.499 42.059 -0.624 0.000 1.276 12 L HN -0.248 nan 8.230 nan 0.000 0.403 13 M N 5.164 124.640 119.600 -0.207 0.000 2.518 13 M HA 0.655 5.093 4.480 -0.071 0.000 0.300 13 M C -1.919 174.250 176.300 -0.219 0.000 1.175 13 M CA -0.616 54.523 55.300 -0.268 0.000 0.890 13 M CB 2.260 34.656 32.600 -0.339 0.000 1.710 13 M HN 0.401 nan 8.290 nan 0.000 0.453 14 V N 4.055 123.837 119.914 -0.221 0.000 2.540 14 V HA 0.571 4.648 4.120 -0.071 0.000 0.302 14 V C -0.657 175.345 176.094 -0.154 0.000 1.035 14 V CA -0.790 61.416 62.300 -0.157 0.000 0.873 14 V CB 2.071 33.823 31.823 -0.118 0.000 0.992 14 V HN 0.853 nan 8.190 nan 0.000 0.428 15 K N 3.370 123.703 120.400 -0.112 0.000 2.443 15 K HA 0.803 5.081 4.320 -0.071 0.000 0.252 15 K C -1.885 174.676 176.600 -0.064 0.000 0.933 15 K CA -0.497 55.739 56.287 -0.086 0.000 0.792 15 K CB 2.249 34.710 32.500 -0.066 0.000 1.185 15 K HN 0.472 nan 8.250 nan 0.000 0.425 16 V N 5.193 125.065 119.914 -0.069 0.000 2.531 16 V HA 0.465 4.543 4.120 -0.071 0.000 0.301 16 V C -1.057 175.005 176.094 -0.054 0.000 1.034 16 V CA -0.970 61.283 62.300 -0.078 0.000 0.865 16 V CB 1.262 32.996 31.823 -0.148 0.000 0.995 16 V HN 0.603 nan 8.190 nan 0.000 0.424 17 L N 3.341 124.559 121.223 -0.009 0.000 2.342 17 L HA 0.620 4.917 4.340 -0.071 0.000 0.271 17 L C -0.106 176.819 176.870 0.092 0.000 1.008 17 L CA -0.311 54.550 54.840 0.036 0.000 0.818 17 L CB 1.480 43.571 42.059 0.054 0.000 1.296 17 L HN 0.560 nan 8.230 nan 0.000 0.427 18 D N 1.357 121.845 120.400 0.146 0.000 2.428 18 D HA 0.392 4.990 4.640 -0.071 0.000 0.221 18 D C 0.687 177.161 176.300 0.288 0.000 1.123 18 D CA -0.197 53.991 54.000 0.313 0.000 0.869 18 D CB 1.773 42.789 40.800 0.362 0.000 1.032 18 D HN 0.637 nan 8.370 nan 0.000 0.506 19 A N 3.270 126.262 122.820 0.287 0.000 2.119 19 A HA -0.034 4.243 4.320 -0.071 0.000 0.217 19 A C 1.965 179.645 177.584 0.159 0.000 1.153 19 A CA 0.699 52.843 52.037 0.179 0.000 0.692 19 A CB 0.058 19.141 19.000 0.137 0.000 0.799 19 A HN 0.488 nan 8.150 nan 0.000 0.458 20 V N -0.597 119.460 119.914 0.238 0.000 2.446 20 V HA -0.097 3.980 4.120 -0.071 0.000 0.244 20 V C 2.332 178.525 176.094 0.165 0.000 1.039 20 V CA 1.827 64.226 62.300 0.164 0.000 1.045 20 V CB -0.577 31.343 31.823 0.162 0.000 0.681 20 V HN 0.529 nan 8.190 nan 0.000 0.459 21 R N -0.094 120.533 120.500 0.212 0.000 2.308 21 R HA 0.334 4.631 4.340 -0.071 0.000 0.202 21 R C 1.279 177.646 176.300 0.112 0.000 0.898 21 R CA 0.627 56.813 56.100 0.145 0.000 1.046 21 R CB 0.578 30.963 30.300 0.143 0.000 1.026 21 R HN 0.517 nan 8.270 nan 0.000 0.512 22 G N 2.024 110.897 108.800 0.122 0.000 2.291 22 G HA2 -0.262 3.656 3.960 -0.071 0.000 0.271 22 G HA3 -0.262 3.656 3.960 -0.071 0.000 0.271 22 G C -0.235 174.713 174.900 0.081 0.000 1.099 22 G CA 0.394 45.547 45.100 0.089 0.000 0.919 22 G HN 0.425 nan 8.290 nan 0.000 0.496 23 S N -1.673 114.085 115.700 0.097 0.000 2.596 23 S HA 0.874 5.301 4.470 -0.071 0.000 0.270 23 S C -3.152 171.494 174.600 0.077 0.000 1.155 23 S CA -1.305 56.941 58.200 0.077 0.000 0.827 23 S CB 2.928 66.175 63.200 0.079 0.000 1.130 23 S HN 0.146 nan 8.310 nan 0.000 0.467 24 P HA 0.367 nan 4.420 nan 0.000 0.269 24 P C -0.947 176.376 177.300 0.040 0.000 1.215 24 P CA -0.173 62.946 63.100 0.033 0.000 0.780 24 P CB 0.217 31.929 31.700 0.019 0.000 0.898 25 A N 3.534 126.342 122.820 -0.020 0.000 2.294 25 A HA 0.525 4.803 4.320 -0.071 0.000 0.316 25 A C 0.358 177.897 177.584 -0.075 0.000 1.359 25 A CA -0.645 51.344 52.037 -0.080 0.000 0.956 25 A CB -0.934 17.827 19.000 -0.397 0.000 1.155 25 A HN 0.588 nan 8.150 nan 0.000 0.544 26 I N -0.521 120.061 120.570 0.020 0.000 2.498 26 I HA 0.639 4.767 4.170 -0.071 0.000 0.301 26 I C 0.306 176.425 176.117 0.004 0.000 0.984 26 I CA -0.751 60.550 61.300 0.000 0.000 1.204 26 I CB 1.299 39.307 38.000 0.013 0.000 1.362 26 I HN 0.607 nan 8.210 nan 0.000 0.471 27 N N 2.381 121.066 118.700 -0.025 0.000 2.758 27 N HA -0.130 4.567 4.740 -0.071 0.000 0.248 27 N C -1.275 174.211 175.510 -0.041 0.000 1.076 27 N CA 0.670 53.704 53.050 -0.027 0.000 0.696 27 N CB -0.742 37.739 38.487 -0.010 0.000 0.979 27 N HN 0.525 nan 8.380 nan 0.000 0.550 28 V N 0.356 120.215 119.914 -0.091 0.000 2.435 28 V HA 0.781 4.859 4.120 -0.071 0.000 0.290 28 V C 0.793 176.811 176.094 -0.127 0.000 1.030 28 V CA -0.529 61.689 62.300 -0.137 0.000 0.881 28 V CB 1.543 33.196 31.823 -0.282 0.000 0.983 28 V HN 0.389 nan 8.190 nan 0.000 0.445 29 A N 4.911 127.667 122.820 -0.106 0.000 2.440 29 A HA 0.632 4.909 4.320 -0.071 0.000 0.251 29 A C -0.387 177.111 177.584 -0.143 0.000 1.089 29 A CA -0.123 51.832 52.037 -0.136 0.000 0.779 29 A CB 0.429 19.368 19.000 -0.102 0.000 1.022 29 A HN 0.727 nan 8.150 nan 0.000 0.492 30 V N 3.681 123.458 119.914 -0.229 0.000 2.588 30 V HA 0.378 4.455 4.120 -0.071 0.000 0.304 30 V C -0.839 175.064 176.094 -0.318 0.000 1.042 30 V CA -0.530 61.665 62.300 -0.175 0.000 0.877 30 V CB 1.647 33.388 31.823 -0.136 0.000 0.996 30 V HN 1.017 nan 8.190 nan 0.000 0.425 31 H N 1.952 120.951 119.070 -0.118 0.000 2.492 31 H HA 0.787 5.299 4.556 -0.073 0.000 0.345 31 H C -0.682 174.481 175.328 -0.274 0.000 1.136 31 H CA -0.625 55.273 56.048 -0.250 0.000 1.202 31 H CB 2.094 31.683 29.762 -0.289 0.000 1.524 31 H HN 0.440 nan 8.280 nan 0.000 0.506 32 V N 3.849 123.615 119.914 -0.248 0.000 2.540 32 V HA 0.397 4.475 4.120 -0.071 0.000 0.302 32 V C -0.869 175.079 176.094 -0.242 0.000 1.035 32 V CA -0.746 61.511 62.300 -0.073 0.000 0.873 32 V CB 0.906 32.843 31.823 0.190 0.000 0.992 32 V HN 0.548 nan 8.190 nan 0.000 0.428 33 F N 2.555 122.595 119.950 0.149 0.000 2.579 33 F HA 0.734 5.213 4.527 -0.081 0.000 0.324 33 F C 0.192 176.098 175.800 0.176 0.000 1.058 33 F CA -0.797 57.315 58.000 0.188 0.000 0.944 33 F CB 1.959 40.984 39.000 0.041 0.000 1.245 33 F HN 0.311 nan 8.300 nan 0.000 0.477 34 R N 1.465 122.161 120.500 0.326 0.000 2.562 34 R HA 0.448 4.746 4.340 -0.071 0.000 0.298 34 R C -1.083 175.255 176.300 0.063 0.000 0.961 34 R CA -1.087 54.928 56.100 -0.142 0.000 0.881 34 R CB 1.524 31.552 30.300 -0.454 0.000 1.159 34 R HN 0.539 nan 8.270 nan 0.000 0.450 35 K N 2.784 123.083 120.400 -0.169 0.000 2.378 35 K HA 0.239 4.516 4.320 -0.071 0.000 0.288 35 K C -0.808 175.616 176.600 -0.294 0.000 1.057 35 K CA 0.128 56.149 56.287 -0.443 0.000 0.971 35 K CB 0.930 33.074 32.500 -0.594 0.000 0.975 35 K HN 0.623 nan 8.250 nan 0.000 0.475 36 A N 3.685 126.369 122.820 -0.227 0.000 2.246 36 A HA 0.571 4.849 4.320 -0.071 0.000 0.291 36 A C 1.177 178.663 177.584 -0.163 0.000 1.103 36 A CA 0.146 52.097 52.037 -0.142 0.000 0.844 36 A CB 0.346 19.301 19.000 -0.075 0.000 1.136 36 A HN 0.886 nan 8.150 nan 0.000 0.500 37 A N -0.250 122.502 122.820 -0.114 0.000 1.978 37 A HA -0.150 4.127 4.320 -0.071 0.000 0.220 37 A C 1.156 178.675 177.584 -0.109 0.000 1.170 37 A CA 2.189 54.163 52.037 -0.105 0.000 0.636 37 A CB -0.987 17.969 19.000 -0.073 0.000 0.810 37 A HN 0.870 nan 8.150 nan 0.000 0.448 38 D N -1.196 119.142 120.400 -0.105 0.000 2.328 38 D HA 0.139 4.737 4.640 -0.071 0.000 0.226 38 D C -0.359 175.858 176.300 -0.138 0.000 1.066 38 D CA 0.348 54.288 54.000 -0.100 0.000 0.861 38 D CB -0.061 40.694 40.800 -0.075 0.000 0.912 38 D HN 0.333 nan 8.370 nan 0.000 0.521 39 D N 0.345 120.627 120.400 -0.196 0.000 2.775 39 D HA -0.126 4.472 4.640 -0.071 0.000 0.235 39 D C -0.436 175.670 176.300 -0.323 0.000 1.120 39 D CA 1.283 55.111 54.000 -0.287 0.000 0.708 39 D CB -1.731 38.936 40.800 -0.222 0.000 1.084 39 D HN 0.518 nan 8.370 nan 0.000 0.434 40 T N -3.385 111.002 114.554 -0.279 0.000 2.950 40 T HA 0.596 4.904 4.350 -0.071 0.000 0.288 40 T C 0.060 174.589 174.700 -0.285 0.000 1.035 40 T CA -0.843 61.122 62.100 -0.225 0.000 1.028 40 T CB 1.457 70.279 68.868 -0.077 0.000 1.109 40 T HN 0.146 nan 8.240 nan 0.000 0.514 41 W N 1.221 122.464 121.300 -0.095 0.000 2.358 41 W HA 0.427 5.032 4.660 -0.092 0.000 0.307 41 W C 0.689 177.260 176.519 0.087 0.000 1.203 41 W CA -0.532 56.772 57.345 -0.069 0.000 1.279 41 W CB 0.613 29.897 29.460 -0.293 0.000 1.264 41 W HN 0.765 nan 8.180 nan 0.000 0.474 42 E N 5.471 125.912 120.200 0.401 0.000 2.227 42 E HA 0.274 4.582 4.350 -0.071 0.000 0.282 42 E C -2.164 174.723 176.600 0.478 0.000 1.015 42 E CA -2.370 54.239 56.400 0.349 0.000 0.823 42 E CB 1.076 30.900 29.700 0.206 0.000 1.081 42 E HN 0.008 nan 8.360 nan 0.000 0.396 43 P HA -0.045 nan 4.420 nan 0.000 0.264 43 P C -1.005 176.394 177.300 0.166 0.000 1.183 43 P CA 0.457 63.656 63.100 0.164 0.000 0.763 43 P CB 0.320 32.087 31.700 0.113 0.000 0.807 44 F N 3.316 123.226 119.950 -0.066 0.000 2.581 44 F HA 0.590 5.095 4.527 -0.038 0.000 0.278 44 F C 0.050 175.843 175.800 -0.011 0.000 1.000 44 F CA 0.533 58.553 58.000 0.034 0.000 1.230 44 F CB 0.422 39.521 39.000 0.165 0.000 1.008 44 F HN 0.378 nan 8.300 nan 0.000 0.695 45 A N -0.258 122.487 122.820 -0.126 0.000 2.586 45 A HA 0.657 4.934 4.320 -0.071 0.000 0.291 45 A C -1.047 176.436 177.584 -0.169 0.000 1.062 45 A CA 0.080 51.992 52.037 -0.209 0.000 0.666 45 A CB 0.581 19.444 19.000 -0.228 0.000 1.281 45 A HN 0.533 nan 8.150 nan 0.000 0.421 46 S N -0.736 114.854 115.700 -0.183 0.000 2.688 46 S HA 1.009 5.437 4.470 -0.071 0.000 0.275 46 S C -0.064 174.417 174.600 -0.198 0.000 1.175 46 S CA 0.083 58.142 58.200 -0.234 0.000 0.818 46 S CB 1.152 64.160 63.200 -0.321 0.000 1.157 46 S HN 2.760 nan 8.310 nan 0.000 0.482 47 G N -0.000 108.663 108.800 -0.229 0.000 2.325 47 G HA2 0.484 4.401 3.960 -0.071 0.000 0.295 47 G HA3 0.484 4.401 3.960 -0.071 0.000 0.295 47 G C -2.384 172.419 174.900 -0.162 0.000 1.274 47 G CA -0.899 44.103 45.100 -0.162 0.000 0.857 47 G HN 0.708 nan 8.290 nan 0.000 0.499 48 K N 0.570 120.902 120.400 -0.115 0.000 2.371 48 K HA 0.593 4.871 4.320 -0.071 0.000 0.251 48 K C -0.005 176.548 176.600 -0.079 0.000 0.934 48 K CA -0.617 55.610 56.287 -0.100 0.000 0.798 48 K CB 2.129 34.581 32.500 -0.079 0.000 1.204 48 K HN 0.848 nan 8.250 nan 0.000 0.427 49 T N -0.837 113.667 114.554 -0.084 0.000 2.926 49 T HA 0.083 4.391 4.350 -0.071 0.000 0.307 49 T C 0.864 175.541 174.700 -0.038 0.000 1.059 49 T CA -0.629 61.432 62.100 -0.066 0.000 1.122 49 T CB 0.847 69.663 68.868 -0.086 0.000 0.972 49 T HN 0.581 nan 8.240 nan 0.000 0.545 50 S N 1.434 117.127 115.700 -0.013 0.000 2.632 50 S HA 0.227 4.655 4.470 -0.071 0.000 0.267 50 S C 0.946 175.545 174.600 -0.002 0.000 1.193 50 S CA -0.806 57.394 58.200 -0.001 0.000 1.003 50 S CB 0.230 63.446 63.200 0.026 0.000 1.073 50 S HN 0.784 nan 8.310 nan 0.000 0.553 51 E N 0.441 120.641 120.200 0.000 0.000 2.478 51 E HA -0.031 4.276 4.350 -0.071 0.000 0.198 51 E C 1.310 177.915 176.600 0.007 0.000 1.046 51 E CA 0.804 57.206 56.400 0.002 0.000 0.870 51 E CB -0.126 29.574 29.700 -0.000 0.000 0.818 51 E HN 0.714 nan 8.360 nan 0.000 0.527 52 S N -1.283 114.424 115.700 0.013 0.000 2.557 52 S HA 0.266 4.693 4.470 -0.071 0.000 0.223 52 S C 1.472 176.080 174.600 0.013 0.000 0.969 52 S CA 0.110 58.321 58.200 0.018 0.000 0.927 52 S CB 0.711 63.929 63.200 0.030 0.000 0.806 52 S HN 0.289 nan 8.310 nan 0.000 0.489 53 G N 0.576 109.376 108.800 -0.000 0.000 2.157 53 G HA2 -0.224 3.694 3.960 -0.071 0.000 0.248 53 G HA3 -0.224 3.694 3.960 -0.071 0.000 0.248 53 G C -0.286 174.592 174.900 -0.036 0.000 0.979 53 G CA 0.169 45.254 45.100 -0.025 0.000 0.650 53 G HN 0.606 nan 8.290 nan 0.000 0.529 54 E N -0.848 119.349 120.200 -0.006 0.000 2.221 54 E HA 0.685 4.992 4.350 -0.071 0.000 0.268 54 E C -0.882 175.694 176.600 -0.039 0.000 0.933 54 E CA -1.053 55.327 56.400 -0.034 0.000 0.809 54 E CB 2.203 31.949 29.700 0.076 0.000 1.190 54 E HN 0.210 nan 8.360 nan 0.000 0.406 55 L N 3.135 124.261 121.223 -0.161 0.000 2.377 55 L HA 0.294 4.591 4.340 -0.071 0.000 0.270 55 L C -1.233 175.490 176.870 -0.245 0.000 0.991 55 L CA -0.271 54.491 54.840 -0.130 0.000 0.851 55 L CB 0.580 42.566 42.059 -0.122 0.000 1.218 55 L HN 0.554 nan 8.230 nan 0.000 0.420 56 H N 3.124 122.154 119.070 -0.066 0.000 2.544 56 H HA 0.557 5.071 4.556 -0.069 0.000 0.342 56 H C 0.762 176.048 175.328 -0.070 0.000 1.185 56 H CA 0.108 56.117 56.048 -0.065 0.000 1.264 56 H CB 1.884 31.614 29.762 -0.053 0.000 1.607 56 H HN 0.795 nan 8.280 nan 0.000 0.550 57 G N 0.927 109.751 108.800 0.040 0.000 2.143 57 G HA2 -0.259 3.659 3.960 -0.071 0.000 0.248 57 G HA3 -0.259 3.659 3.960 -0.071 0.000 0.248 57 G C 1.080 175.947 174.900 -0.054 0.000 0.991 57 G CA 0.527 45.625 45.100 -0.004 0.000 0.689 57 G HN 0.531 nan 8.290 nan 0.000 0.522 58 L N -0.910 120.263 121.223 -0.083 0.000 2.046 58 L HA 0.176 4.473 4.340 -0.071 0.000 0.208 58 L C 1.806 178.598 176.870 -0.130 0.000 1.077 58 L CA 2.092 56.867 54.840 -0.108 0.000 0.747 58 L CB -0.139 41.860 42.059 -0.100 0.000 0.896 58 L HN 0.473 nan 8.230 nan 0.000 0.432 59 T N -2.385 112.106 114.554 -0.104 0.000 2.681 59 T HA 0.462 4.769 4.350 -0.071 0.000 0.296 59 T C -0.834 173.855 174.700 -0.019 0.000 1.157 59 T CA -0.205 61.848 62.100 -0.078 0.000 1.025 59 T CB 1.678 70.573 68.868 0.045 0.000 1.441 59 T HN 0.180 nan 8.240 nan 0.000 0.504 60 T N -0.645 113.942 114.554 0.055 0.000 2.930 60 T HA 0.513 4.820 4.350 -0.071 0.000 0.290 60 T C 0.899 175.700 174.700 0.169 0.000 1.052 60 T CA -0.663 61.484 62.100 0.078 0.000 1.017 60 T CB 1.719 70.624 68.868 0.062 0.000 1.137 60 T HN 0.540 nan 8.240 nan 0.000 0.511 61 E N 0.495 120.789 120.200 0.157 0.000 2.130 61 E HA -0.229 4.078 4.350 -0.071 0.000 0.196 61 E C 1.459 178.187 176.600 0.213 0.000 0.998 61 E CA 1.598 58.125 56.400 0.212 0.000 0.806 61 E CB 0.005 29.794 29.700 0.149 0.000 0.738 61 E HN 0.892 nan 8.360 nan 0.000 0.459 62 E N -0.494 119.802 120.200 0.160 0.000 2.435 62 E HA -0.069 4.238 4.350 -0.071 0.000 0.195 62 E C 1.224 177.923 176.600 0.164 0.000 1.029 62 E CA 0.239 56.718 56.400 0.133 0.000 0.865 62 E CB 0.264 30.018 29.700 0.090 0.000 0.833 62 E HN 0.295 nan 8.360 nan 0.000 0.510 63 E N -0.522 119.814 120.200 0.228 0.000 2.340 63 E HA -0.004 4.303 4.350 -0.071 0.000 0.198 63 E C -0.017 176.906 176.600 0.538 0.000 0.961 63 E CA -0.213 56.377 56.400 0.316 0.000 0.905 63 E CB 0.238 30.077 29.700 0.233 0.000 0.884 63 E HN 0.067 nan 8.360 nan 0.000 0.491 64 F N 3.613 123.748 119.950 0.309 0.000 2.626 64 F HA 0.115 4.618 4.527 -0.039 0.000 0.353 64 F C 0.254 176.148 175.800 0.157 0.000 1.230 64 F CA -1.315 56.837 58.000 0.254 0.000 1.298 64 F CB -0.369 38.723 39.000 0.153 0.000 1.670 64 F HN -0.303 nan 8.300 nan 0.000 0.633 65 V N 1.187 121.146 119.914 0.075 0.000 3.385 65 V HA 0.292 4.370 4.120 -0.071 0.000 0.301 65 V C 0.587 176.592 176.094 -0.148 0.000 1.082 65 V CA -1.117 61.167 62.300 -0.028 0.000 1.085 65 V CB 0.614 32.456 31.823 0.032 0.000 1.152 65 V HN 0.550 nan 8.190 nan 0.000 0.465 66 E N 0.410 120.542 120.200 -0.113 0.000 2.502 66 E HA 0.427 4.734 4.350 -0.071 0.000 0.261 66 E C 0.207 176.732 176.600 -0.125 0.000 0.974 66 E CA 0.987 57.318 56.400 -0.115 0.000 0.936 66 E CB -0.026 29.632 29.700 -0.070 0.000 0.926 66 E HN 1.249 nan 8.360 nan 0.000 0.459 67 G N 2.912 111.633 108.800 -0.133 0.000 2.317 67 G HA2 0.238 4.155 3.960 -0.071 0.000 0.293 67 G HA3 0.238 4.155 3.960 -0.071 0.000 0.293 67 G C -1.676 173.045 174.900 -0.298 0.000 1.287 67 G CA -0.858 44.082 45.100 -0.267 0.000 0.850 67 G HN 0.378 nan 8.290 nan 0.000 0.515 68 I N 0.622 120.944 120.570 -0.413 0.000 2.377 68 I HA 0.565 4.692 4.170 -0.071 0.000 0.293 68 I C -0.919 174.957 176.117 -0.400 0.000 0.987 68 I CA -1.202 59.929 61.300 -0.281 0.000 1.185 68 I CB 0.804 38.705 38.000 -0.165 0.000 1.341 68 I HN 0.465 nan 8.210 nan 0.000 0.455 69 Y N 4.180 124.268 120.300 -0.353 0.000 2.499 69 Y HA 0.492 4.987 4.550 -0.092 0.000 0.347 69 Y C 0.192 175.948 175.900 -0.239 0.000 0.987 69 Y CA -0.819 57.087 58.100 -0.324 0.000 1.044 69 Y CB 2.338 40.313 38.460 -0.808 0.000 1.245 69 Y HN 0.403 nan 8.280 nan 0.000 0.461 70 K N 2.025 122.372 120.400 -0.088 0.000 2.292 70 K HA 0.730 5.007 4.320 -0.071 0.000 0.257 70 K C -1.946 174.677 176.600 0.039 0.000 0.940 70 K CA -0.602 55.533 56.287 -0.253 0.000 0.811 70 K CB 1.351 33.189 32.500 -1.102 0.000 1.120 70 K HN 0.517 nan 8.250 nan 0.000 0.428 71 V N 3.958 123.941 119.914 0.116 0.000 2.398 71 V HA 0.315 4.392 4.120 -0.071 0.000 0.286 71 V C -0.626 175.505 176.094 0.061 0.000 1.026 71 V CA -0.629 61.744 62.300 0.121 0.000 0.868 71 V CB 1.460 33.369 31.823 0.143 0.000 0.982 71 V HN 0.829 nan 8.190 nan 0.000 0.443 72 E N 4.723 124.964 120.200 0.067 0.000 2.191 72 E HA 0.555 4.863 4.350 -0.071 0.000 0.263 72 E C -1.210 175.419 176.600 0.048 0.000 0.881 72 E CA -0.524 55.885 56.400 0.014 0.000 0.757 72 E CB 2.545 32.167 29.700 -0.130 0.000 1.147 72 E HN 0.545 nan 8.360 nan 0.000 0.414 73 I N 2.733 123.318 120.570 0.024 0.000 2.354 73 I HA 0.149 4.276 4.170 -0.071 0.000 0.292 73 I C -0.400 175.740 176.117 0.038 0.000 0.989 73 I CA -0.824 60.465 61.300 -0.018 0.000 1.188 73 I CB 1.192 39.125 38.000 -0.111 0.000 1.342 73 I HN 0.317 nan 8.210 nan 0.000 0.457 74 D N 4.188 124.620 120.400 0.053 0.000 2.371 74 D HA 0.123 4.720 4.640 -0.071 0.000 0.256 74 D C 1.038 177.292 176.300 -0.076 0.000 1.193 74 D CA 0.289 54.330 54.000 0.068 0.000 0.881 74 D CB 1.085 41.932 40.800 0.079 0.000 1.143 74 D HN 0.658 nan 8.370 nan 0.000 0.473 75 T N -1.090 113.420 114.554 -0.075 0.000 3.004 75 T HA 0.038 4.346 4.350 -0.071 0.000 0.266 75 T C 1.498 176.203 174.700 0.008 0.000 0.986 75 T CA -0.396 61.661 62.100 -0.072 0.000 0.902 75 T CB 0.376 69.274 68.868 0.050 0.000 1.118 75 T HN 0.066 nan 8.240 nan 0.000 0.522 76 K N 2.914 123.287 120.400 -0.045 0.000 1.991 76 K HA 0.045 4.322 4.320 -0.071 0.000 0.212 76 K C 2.166 178.789 176.600 0.037 0.000 1.049 76 K CA 1.996 58.273 56.287 -0.017 0.000 0.932 76 K CB -0.906 31.544 32.500 -0.084 0.000 0.717 76 K HN 0.298 nan 8.250 nan 0.000 0.441 77 S N -0.397 115.309 115.700 0.010 0.000 2.522 77 S HA -0.031 4.397 4.470 -0.071 0.000 0.227 77 S C 1.420 176.012 174.600 -0.013 0.000 0.986 77 S CA 0.358 58.562 58.200 0.007 0.000 0.929 77 S CB -0.424 62.771 63.200 -0.008 0.000 0.769 77 S HN 0.391 nan 8.310 nan 0.000 0.529 78 Y N 0.865 121.053 120.300 -0.188 0.000 2.293 78 Y HA -0.051 4.457 4.550 -0.069 0.000 0.291 78 Y C 1.222 176.883 175.900 -0.399 0.000 1.137 78 Y CA 1.168 59.029 58.100 -0.397 0.000 1.202 78 Y CB 0.019 38.029 38.460 -0.749 0.000 0.990 78 Y HN 0.340 nan 8.280 nan 0.000 0.537 79 W N 0.647 121.923 121.300 -0.039 0.000 3.067 79 W HA 0.192 4.808 4.660 -0.073 0.000 0.417 79 W C 1.668 178.144 176.519 -0.072 0.000 1.029 79 W CA -0.414 56.864 57.345 -0.111 0.000 1.992 79 W CB -0.130 29.333 29.460 0.006 0.000 1.122 79 W HN 0.074 nan 8.180 nan 0.000 0.681 80 K N 1.433 121.872 120.400 0.066 0.000 2.113 80 K HA -0.196 4.081 4.320 -0.071 0.000 0.208 80 K C 2.037 178.657 176.600 0.032 0.000 1.047 80 K CA 1.816 58.134 56.287 0.051 0.000 0.928 80 K CB 0.011 32.518 32.500 0.012 0.000 0.716 80 K HN 0.052 nan 8.250 nan 0.000 0.446 81 A N 1.133 123.946 122.820 -0.011 0.000 2.070 81 A HA -0.106 4.172 4.320 -0.071 0.000 0.220 81 A C 2.029 179.630 177.584 0.027 0.000 1.159 81 A CA 0.886 52.916 52.037 -0.010 0.000 0.656 81 A CB -0.367 18.602 19.000 -0.050 0.000 0.800 81 A HN 0.308 nan 8.150 nan 0.000 0.453 82 L N -1.549 119.719 121.223 0.075 0.000 2.046 82 L HA -0.053 4.244 4.340 -0.071 0.000 0.208 82 L C 1.905 178.818 176.870 0.072 0.000 1.077 82 L CA 1.357 56.257 54.840 0.100 0.000 0.747 82 L CB -0.361 41.807 42.059 0.182 0.000 0.896 82 L HN 0.635 nan 8.230 nan 0.000 0.432 83 G N -0.306 108.539 108.800 0.076 0.000 2.138 83 G HA2 -0.184 3.734 3.960 -0.071 0.000 0.193 83 G HA3 -0.184 3.734 3.960 -0.071 0.000 0.193 83 G C 0.027 174.974 174.900 0.079 0.000 0.998 83 G CA -0.234 44.904 45.100 0.062 0.000 0.668 83 G HN 0.171 nan 8.290 nan 0.000 0.516 84 I N 1.556 122.195 120.570 0.115 0.000 2.545 84 I HA 0.499 4.626 4.170 -0.071 0.000 0.292 84 I C 0.475 176.687 176.117 0.158 0.000 1.040 84 I CA -0.679 60.700 61.300 0.131 0.000 1.068 84 I CB 1.943 40.016 38.000 0.122 0.000 1.251 84 I HN 0.309 nan 8.210 nan 0.000 0.424 85 S N 6.505 122.297 115.700 0.154 0.000 2.499 85 S HA 0.628 5.055 4.470 -0.071 0.000 0.279 85 S C -2.465 172.191 174.600 0.093 0.000 1.219 85 S CA -1.165 57.110 58.200 0.126 0.000 1.062 85 S CB 1.413 64.674 63.200 0.101 0.000 0.978 85 S HN 0.423 nan 8.310 nan 0.000 0.489 86 P HA 0.229 nan 4.420 nan 0.000 0.279 86 P C 0.873 177.898 177.300 -0.458 0.000 1.282 86 P CA -0.849 62.087 63.100 -0.272 0.000 0.788 86 P CB 0.482 32.178 31.700 -0.006 0.000 1.139 87 M N -2.484 116.671 119.600 -0.741 0.000 2.630 87 M HA 0.152 4.590 4.480 -0.071 0.000 0.254 87 M C 0.113 176.424 176.300 0.018 0.000 1.092 87 M CA 1.357 56.422 55.300 -0.392 0.000 1.087 87 M CB -0.649 31.765 32.600 -0.310 0.000 1.453 87 M HN 0.322 nan 8.290 nan 0.000 0.509 88 H N 0.232 119.246 119.070 -0.094 0.000 3.024 88 H HA 0.154 4.667 4.556 -0.071 0.000 0.324 88 H C -0.188 175.091 175.328 -0.082 0.000 1.347 88 H CA -0.537 55.483 56.048 -0.047 0.000 1.182 88 H CB 1.104 30.878 29.762 0.021 0.000 1.889 88 H HN 0.176 nan 8.280 nan 0.000 0.528 89 E N 1.189 120.882 120.200 -0.844 0.000 2.418 89 E HA -0.038 4.270 4.350 -0.071 0.000 0.197 89 E C -0.434 175.718 176.600 -0.747 0.000 1.026 89 E CA 0.844 56.812 56.400 -0.721 0.000 0.862 89 E CB 0.292 29.550 29.700 -0.736 0.000 0.799 89 E HN 0.616 nan 8.360 nan 0.000 0.518 90 H N -0.315 118.504 119.070 -0.420 0.000 2.797 90 H HA 0.666 5.181 4.556 -0.068 0.000 0.372 90 H C -0.931 174.392 175.328 -0.009 0.000 1.168 90 H CA -0.660 55.328 56.048 -0.100 0.000 1.163 90 H CB 1.860 31.628 29.762 0.011 0.000 1.778 90 H HN 0.174 nan 8.280 nan 0.000 0.551 91 A N 1.525 124.318 122.820 -0.045 0.000 2.305 91 A HA 0.574 4.851 4.320 -0.071 0.000 0.322 91 A C -0.613 176.904 177.584 -0.113 0.000 1.187 91 A CA -0.659 51.124 52.037 -0.424 0.000 0.825 91 A CB 0.383 18.782 19.000 -1.002 0.000 1.164 91 A HN 0.767 nan 8.150 nan 0.000 0.498 92 E N 0.417 120.670 120.200 0.088 0.000 2.367 92 E HA 0.720 5.027 4.350 -0.071 0.000 0.273 92 E C -1.279 175.464 176.600 0.239 0.000 0.903 92 E CA -0.977 55.505 56.400 0.136 0.000 0.764 92 E CB 1.876 31.629 29.700 0.088 0.000 1.252 92 E HN 1.000 nan 8.360 nan 0.000 0.446 93 V N 1.529 121.534 119.914 0.152 0.000 2.969 93 V HA 0.605 4.682 4.120 -0.071 0.000 0.304 93 V C -1.604 174.608 176.094 0.197 0.000 1.192 93 V CA -0.727 61.686 62.300 0.188 0.000 0.962 93 V CB 2.197 34.143 31.823 0.205 0.000 1.045 93 V HN 0.709 nan 8.190 nan 0.000 0.428 94 V N 7.124 127.158 119.914 0.200 0.000 2.435 94 V HA 0.687 4.764 4.120 -0.071 0.000 0.290 94 V C -0.385 175.897 176.094 0.313 0.000 1.030 94 V CA -0.323 62.100 62.300 0.205 0.000 0.881 94 V CB 1.247 33.185 31.823 0.193 0.000 0.983 94 V HN 0.855 nan 8.190 nan 0.000 0.445 95 F N 1.174 121.205 119.950 0.135 0.000 2.613 95 F HA 0.777 5.287 4.527 -0.029 0.000 0.310 95 F C -0.291 175.577 175.800 0.112 0.000 1.085 95 F CA -0.773 57.294 58.000 0.112 0.000 0.945 95 F CB 1.665 40.718 39.000 0.089 0.000 1.298 95 F HN 0.269 nan 8.300 nan 0.000 0.455 96 T N 2.455 117.094 114.554 0.143 0.000 2.767 96 T HA 0.698 5.005 4.350 -0.071 0.000 0.288 96 T C -0.224 174.517 174.700 0.068 0.000 0.963 96 T CA -0.287 61.827 62.100 0.023 0.000 1.019 96 T CB 1.024 69.929 68.868 0.061 0.000 0.923 96 T HN 0.899 nan 8.240 nan 0.000 0.468 97 A N 3.604 126.363 122.820 -0.103 0.000 2.337 97 A HA 0.673 4.950 4.320 -0.071 0.000 0.329 97 A C 0.662 178.195 177.584 -0.084 0.000 1.146 97 A CA -0.814 51.102 52.037 -0.201 0.000 0.800 97 A CB 0.313 18.889 19.000 -0.707 0.000 1.220 97 A HN 0.837 nan 8.150 nan 0.000 0.472 98 N N 0.811 119.578 118.700 0.112 0.000 2.741 98 N HA -0.175 4.523 4.740 -0.071 0.000 0.251 98 N C 0.263 175.794 175.510 0.035 0.000 1.112 98 N CA 1.337 54.427 53.050 0.066 0.000 0.750 98 N CB -0.903 37.537 38.487 -0.079 0.000 1.119 98 N HN 0.925 nan 8.380 nan 0.000 0.561 99 D N -1.101 119.333 120.400 0.056 0.000 2.363 99 D HA 0.024 4.622 4.640 -0.071 0.000 0.220 99 D C 0.360 176.682 176.300 0.036 0.000 0.994 99 D CA 0.462 54.480 54.000 0.030 0.000 0.890 99 D CB -0.080 40.737 40.800 0.029 0.000 0.906 99 D HN 0.163 nan 8.370 nan 0.000 0.530 100 S N -0.365 115.367 115.700 0.052 0.000 2.741 100 S HA 0.572 5.000 4.470 -0.071 0.000 0.247 100 S C 0.478 175.101 174.600 0.039 0.000 1.050 100 S CA -0.182 58.042 58.200 0.040 0.000 1.025 100 S CB 1.081 64.306 63.200 0.041 0.000 0.897 100 S HN 0.725 nan 8.310 nan 0.000 0.508 101 G N 2.311 111.136 108.800 0.042 0.000 2.459 101 G HA2 0.043 3.960 3.960 -0.071 0.000 0.685 101 G HA3 0.043 3.960 3.960 -0.071 0.000 0.685 101 G C -3.614 171.323 174.900 0.062 0.000 1.303 101 G CA -1.324 43.801 45.100 0.041 0.000 0.907 101 G HN 0.033 nan 8.290 nan 0.000 0.632 102 P HA 0.459 nan 4.420 nan 0.000 0.268 102 P C -0.160 177.211 177.300 0.117 0.000 1.205 102 P CA 0.023 63.187 63.100 0.106 0.000 0.771 102 P CB 0.637 32.397 31.700 0.100 0.000 0.858 103 R N 2.112 122.729 120.500 0.195 0.000 2.817 103 R HA 0.505 4.802 4.340 -0.071 0.000 0.268 103 R C -0.123 176.258 176.300 0.135 0.000 1.027 103 R CA -0.929 55.212 56.100 0.069 0.000 0.928 103 R CB 1.723 31.962 30.300 -0.103 0.000 1.228 103 R HN 0.455 nan 8.270 nan 0.000 0.469 104 R N 0.805 121.271 120.500 -0.056 0.000 2.460 104 R HA 0.473 4.770 4.340 -0.071 0.000 0.303 104 R C -0.835 175.320 176.300 -0.242 0.000 0.968 104 R CA -0.552 55.548 56.100 0.001 0.000 0.889 104 R CB 1.317 31.612 30.300 -0.008 0.000 1.123 104 R HN 0.471 nan 8.270 nan 0.000 0.455 105 Y N 0.074 120.367 120.300 -0.011 0.000 2.376 105 Y HA 0.280 4.797 4.550 -0.056 0.000 0.340 105 Y C 0.154 175.947 175.900 -0.179 0.000 0.965 105 Y CA -0.652 57.386 58.100 -0.104 0.000 1.078 105 Y CB 2.628 40.998 38.460 -0.149 0.000 1.193 105 Y HN 0.397 nan 8.280 nan 0.000 0.452 106 T N 5.244 119.753 114.554 -0.074 0.000 2.770 106 T HA 0.454 4.761 4.350 -0.071 0.000 0.283 106 T C -0.525 174.099 174.700 -0.127 0.000 0.988 106 T CA -0.530 61.506 62.100 -0.106 0.000 0.957 106 T CB 0.361 69.175 68.868 -0.091 0.000 0.930 106 T HN 0.258 nan 8.240 nan 0.000 0.443 107 I N 3.535 124.011 120.570 -0.157 0.000 2.307 107 I HA 0.521 4.649 4.170 -0.071 0.000 0.289 107 I C 0.404 176.471 176.117 -0.085 0.000 1.021 107 I CA -0.919 60.290 61.300 -0.151 0.000 1.224 107 I CB 0.436 38.326 38.000 -0.183 0.000 1.376 107 I HN 0.644 nan 8.210 nan 0.000 0.470 108 A N 5.899 128.690 122.820 -0.049 0.000 2.303 108 A HA 0.880 5.157 4.320 -0.071 0.000 0.320 108 A C -0.271 177.321 177.584 0.013 0.000 1.192 108 A CA -0.514 51.508 52.037 -0.025 0.000 0.821 108 A CB 1.213 20.203 19.000 -0.018 0.000 1.188 108 A HN 0.775 nan 8.150 nan 0.000 0.492 109 A N 2.424 125.254 122.820 0.017 0.000 2.343 109 A HA 0.742 5.020 4.320 -0.071 0.000 0.316 109 A C -0.626 177.000 177.584 0.070 0.000 1.104 109 A CA -0.476 51.597 52.037 0.059 0.000 0.768 109 A CB 1.008 20.024 19.000 0.026 0.000 1.213 109 A HN 1.406 nan 8.150 nan 0.000 0.456 110 M N 4.034 123.709 119.600 0.124 0.000 2.046 110 M HA 0.580 5.018 4.480 -0.071 0.000 0.309 110 M C -2.129 174.286 176.300 0.192 0.000 0.935 110 M CA -0.092 55.284 55.300 0.127 0.000 0.915 110 M CB 0.435 33.098 32.600 0.104 0.000 1.474 110 M HN 0.500 nan 8.290 nan 0.000 0.415 111 L N 3.591 124.951 121.223 0.230 0.000 2.322 111 L HA 0.739 5.036 4.340 -0.071 0.000 0.281 111 L C -0.282 176.810 176.870 0.369 0.000 1.014 111 L CA -0.541 54.503 54.840 0.340 0.000 0.815 111 L CB 1.977 44.288 42.059 0.419 0.000 1.247 111 L HN 0.737 nan 8.230 nan 0.000 0.421 112 S N 2.192 117.943 115.700 0.086 0.000 2.671 112 S HA 0.473 4.900 4.470 -0.071 0.000 0.299 112 S C -2.050 172.097 174.600 -0.755 0.000 1.116 112 S CA -1.072 56.886 58.200 -0.403 0.000 0.912 112 S CB 2.304 65.397 63.200 -0.179 0.000 1.130 112 S HN 0.352 nan 8.310 nan 0.000 0.501 113 P HA -0.045 nan 4.420 nan 0.000 0.216 113 P C 0.014 177.040 177.300 -0.457 0.000 1.150 113 P CA 1.460 64.118 63.100 -0.737 0.000 0.837 113 P CB 0.048 31.454 31.700 -0.489 0.000 0.786 114 Y N -2.215 117.999 120.300 -0.143 0.000 2.706 114 Y HA 0.459 4.967 4.550 -0.070 0.000 0.255 114 Y C 0.378 176.280 175.900 0.003 0.000 1.163 114 Y CA -0.166 57.918 58.100 -0.026 0.000 1.174 114 Y CB 0.812 39.247 38.460 -0.042 0.000 1.200 114 Y HN -0.205 nan 8.280 nan 0.000 0.544 115 S N 0.575 116.335 115.700 0.100 0.000 2.563 115 S HA 0.556 4.983 4.470 -0.071 0.000 0.279 115 S C -1.738 172.973 174.600 0.184 0.000 1.155 115 S CA -0.509 57.739 58.200 0.079 0.000 0.928 115 S CB 0.438 63.663 63.200 0.043 0.000 1.107 115 S HN 0.252 nan 8.310 nan 0.000 0.462 116 Y N 0.515 120.837 120.300 0.036 0.000 2.544 116 Y HA 0.838 5.343 4.550 -0.075 0.000 0.342 116 Y C -0.852 175.078 175.900 0.049 0.000 1.062 116 Y CA -0.868 57.264 58.100 0.053 0.000 1.023 116 Y CB 1.393 39.902 38.460 0.081 0.000 1.308 116 Y HN 0.363 nan 8.280 nan 0.000 0.457 117 S N 2.345 118.164 115.700 0.198 0.000 2.659 117 S HA 0.677 5.104 4.470 -0.071 0.000 0.312 117 S C -0.855 173.822 174.600 0.127 0.000 1.114 117 S CA -0.511 57.746 58.200 0.095 0.000 1.063 117 S CB 1.511 64.755 63.200 0.075 0.000 0.996 117 S HN 0.876 nan 8.310 nan 0.000 0.478 118 T N 2.004 116.617 114.554 0.098 0.000 2.841 118 T HA 0.808 5.116 4.350 -0.071 0.000 0.296 118 T C -1.599 173.137 174.700 0.061 0.000 1.166 118 T CA -0.234 61.928 62.100 0.103 0.000 1.007 118 T CB 1.837 70.803 68.868 0.163 0.000 1.253 118 T HN 0.485 nan 8.240 nan 0.000 0.511 119 T N 1.551 116.129 114.554 0.040 0.000 3.393 119 T HA 0.627 4.934 4.350 -0.071 0.000 0.359 119 T C -1.317 173.375 174.700 -0.013 0.000 1.380 119 T CA -0.557 61.554 62.100 0.018 0.000 1.132 119 T CB 1.227 70.103 68.868 0.014 0.000 1.284 119 T HN 0.906 nan 8.240 nan 0.000 0.477 120 A N 2.612 125.426 122.820 -0.011 0.000 2.249 120 A HA 0.726 5.003 4.320 -0.071 0.000 0.314 120 A C -0.173 177.389 177.584 -0.037 0.000 1.290 120 A CA -0.543 51.468 52.037 -0.044 0.000 0.893 120 A CB 0.384 19.378 19.000 -0.010 0.000 1.165 120 A HN 0.698 nan 8.150 nan 0.000 0.530 121 V N 3.991 123.865 119.914 -0.067 0.000 2.364 121 V HA 0.356 4.434 4.120 -0.071 0.000 0.272 121 V C -0.210 175.793 176.094 -0.151 0.000 1.036 121 V CA -0.296 61.956 62.300 -0.080 0.000 0.880 121 V CB 1.085 32.868 31.823 -0.066 0.000 0.991 121 V HN 0.587 nan 8.190 nan 0.000 0.460 122 V N 4.829 124.632 119.914 -0.184 0.000 2.444 122 V HA 0.669 4.746 4.120 -0.071 0.000 0.294 122 V C 0.157 176.108 176.094 -0.238 0.000 1.022 122 V CA -0.370 61.710 62.300 -0.366 0.000 0.850 122 V CB 2.061 33.665 31.823 -0.366 0.000 0.992 122 V HN 0.997 nan 8.190 nan 0.000 0.426 123 T N 0.704 115.115 114.554 -0.238 0.000 2.907 123 T HA 0.530 4.837 4.350 -0.071 0.000 0.292 123 T C -0.612 174.027 174.700 -0.103 0.000 1.043 123 T CA -0.853 61.169 62.100 -0.130 0.000 1.003 123 T CB 1.947 70.762 68.868 -0.088 0.000 1.084 123 T HN 0.408 nan 8.240 nan 0.000 0.483 124 N N 2.579 121.244 118.700 -0.059 0.000 2.419 124 N HA 0.512 5.209 4.740 -0.071 0.000 0.264 124 N C -2.133 173.368 175.510 -0.016 0.000 1.031 124 N CA -1.400 51.631 53.050 -0.032 0.000 0.951 124 N CB 0.176 38.652 38.487 -0.019 0.000 1.101 124 N HN 0.513 nan 8.380 nan 0.000 0.488 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.106 63.100 0.010 0.000 0.800 125 P CB 0.000 31.719 31.700 0.032 0.000 0.726