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 2qgb_1_A DATA FIRST_RESID 11 DATA SEQUENCE PLMVKVLDAV RGSPAINVAV HVFRKAADDT WEPFASGKTS ESGELHGLTT DATA SEQUENCE EEEFVEGIYK VEIDTKSYWK ALGISPFHEH AEVVFTANDS GPRRYTIAAL DATA SEQUENCE LSPYSYSTTA VVTNP 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.365 177.300 0.108 0.000 1.155 11 P CA 0.000 63.189 63.100 0.148 0.000 0.800 11 P CB 0.000 31.866 31.700 0.277 0.000 0.726 12 L N 1.585 122.752 121.223 -0.093 0.000 2.482 12 L HA 0.769 5.111 4.340 0.004 0.000 0.269 12 L C -1.135 175.661 176.870 -0.123 0.000 0.967 12 L CA -0.361 54.389 54.840 -0.151 0.000 0.851 12 L CB 2.130 43.894 42.059 -0.492 0.000 1.242 12 L HN 0.055 nan 8.230 nan 0.000 0.404 13 M N 5.134 124.677 119.600 -0.096 0.000 2.518 13 M HA 0.671 5.153 4.480 0.004 0.000 0.300 13 M C -1.905 174.300 176.300 -0.159 0.000 1.175 13 M CA -0.637 54.552 55.300 -0.185 0.000 0.890 13 M CB 2.341 34.812 32.600 -0.215 0.000 1.710 13 M HN 0.356 nan 8.290 nan 0.000 0.453 14 V N 3.793 123.587 119.914 -0.199 0.000 2.540 14 V HA 0.557 4.680 4.120 0.004 0.000 0.302 14 V C -0.877 175.118 176.094 -0.166 0.000 1.035 14 V CA -0.774 61.437 62.300 -0.148 0.000 0.873 14 V CB 2.043 33.793 31.823 -0.122 0.000 0.992 14 V HN 0.840 nan 8.190 nan 0.000 0.428 15 K N 3.694 124.019 120.400 -0.125 0.000 2.397 15 K HA 0.794 5.116 4.320 0.004 0.000 0.253 15 K C -1.683 174.857 176.600 -0.100 0.000 0.932 15 K CA -0.405 55.817 56.287 -0.109 0.000 0.795 15 K CB 2.028 34.479 32.500 -0.082 0.000 1.159 15 K HN 0.430 nan 8.250 nan 0.000 0.424 16 V N 5.449 125.294 119.914 -0.116 0.000 2.638 16 V HA 0.524 4.646 4.120 0.004 0.000 0.306 16 V C -0.695 175.320 176.094 -0.131 0.000 1.052 16 V CA -0.872 61.342 62.300 -0.143 0.000 0.885 16 V CB 1.529 33.216 31.823 -0.226 0.000 0.999 16 V HN 0.680 nan 8.190 nan 0.000 0.424 17 L N 2.908 124.073 121.223 -0.096 0.000 2.330 17 L HA 0.667 5.010 4.340 0.004 0.000 0.271 17 L C -0.672 176.171 176.870 -0.045 0.000 1.013 17 L CA -0.571 54.236 54.840 -0.054 0.000 0.816 17 L CB 2.111 44.167 42.059 -0.006 0.000 1.287 17 L HN 0.584 nan 8.230 nan 0.000 0.435 18 D N 1.035 121.439 120.400 0.006 0.000 2.392 18 D HA 0.343 4.985 4.640 0.004 0.000 0.228 18 D C 0.400 176.802 176.300 0.169 0.000 1.074 18 D CA -0.357 53.705 54.000 0.103 0.000 0.838 18 D CB 2.218 43.089 40.800 0.119 0.000 1.067 18 D HN 0.608 nan 8.370 nan 0.000 0.511 19 A N 3.326 126.280 122.820 0.224 0.000 2.168 19 A HA 0.001 4.323 4.320 0.004 0.000 0.215 19 A C 1.903 179.598 177.584 0.184 0.000 1.152 19 A CA 0.595 52.740 52.037 0.180 0.000 0.716 19 A CB 0.115 19.219 19.000 0.173 0.000 0.794 19 A HN 0.485 nan 8.150 nan 0.000 0.465 20 V N -0.532 119.541 119.914 0.266 0.000 2.446 20 V HA -0.096 4.026 4.120 0.004 0.000 0.244 20 V C 2.357 178.555 176.094 0.173 0.000 1.039 20 V CA 1.813 64.247 62.300 0.223 0.000 1.045 20 V CB -0.550 31.456 31.823 0.304 0.000 0.681 20 V HN 0.523 nan 8.190 nan 0.000 0.459 21 R N -0.010 120.601 120.500 0.186 0.000 2.290 21 R HA 0.298 4.640 4.340 0.004 0.000 0.197 21 R C 1.327 177.684 176.300 0.096 0.000 0.913 21 R CA 0.600 56.778 56.100 0.129 0.000 1.040 21 R CB 0.332 30.711 30.300 0.131 0.000 0.992 21 R HN 0.518 nan 8.270 nan 0.000 0.500 22 G N 1.558 110.416 108.800 0.097 0.000 2.333 22 G HA2 -0.252 3.710 3.960 0.004 0.000 0.296 22 G HA3 -0.252 3.710 3.960 0.004 0.000 0.296 22 G C -0.421 174.512 174.900 0.056 0.000 1.059 22 G CA 0.517 45.659 45.100 0.069 0.000 1.050 22 G HN 0.277 nan 8.290 nan 0.000 0.508 23 S N -0.112 115.623 115.700 0.058 0.000 2.596 23 S HA 0.755 5.228 4.470 0.004 0.000 0.270 23 S C -2.791 171.825 174.600 0.027 0.000 1.155 23 S CA -1.014 57.213 58.200 0.044 0.000 0.827 23 S CB 2.709 65.943 63.200 0.056 0.000 1.130 23 S HN 0.177 nan 8.310 nan 0.000 0.467 24 P HA 0.229 nan 4.420 nan 0.000 0.267 24 P C -1.342 175.944 177.300 -0.023 0.000 1.200 24 P CA -0.188 62.904 63.100 -0.014 0.000 0.772 24 P CB 0.188 31.883 31.700 -0.009 0.000 0.855 25 A N 4.146 126.902 122.820 -0.107 0.000 2.316 25 A HA 0.424 4.747 4.320 0.004 0.000 0.311 25 A C 0.190 177.699 177.584 -0.125 0.000 1.339 25 A CA -0.529 51.380 52.037 -0.212 0.000 0.960 25 A CB -0.754 17.862 19.000 -0.640 0.000 1.152 25 A HN 0.448 nan 8.150 nan 0.000 0.547 26 I N 2.084 122.684 120.570 0.051 0.000 2.440 26 I HA 0.207 4.380 4.170 0.004 0.000 0.294 26 I C 0.170 176.335 176.117 0.080 0.000 0.995 26 I CA -0.545 60.781 61.300 0.043 0.000 1.306 26 I CB 0.786 38.813 38.000 0.044 0.000 1.407 26 I HN 0.719 nan 8.210 nan 0.000 0.501 27 N N 2.265 120.981 118.700 0.026 0.000 2.754 27 N HA -0.131 4.611 4.740 0.004 0.000 0.248 27 N C -0.806 174.734 175.510 0.050 0.000 1.093 27 N CA 0.348 53.415 53.050 0.029 0.000 0.699 27 N CB -1.267 37.240 38.487 0.033 0.000 1.016 27 N HN 0.271 nan 8.380 nan 0.000 0.552 28 V N 0.391 120.299 119.914 -0.010 0.000 2.461 28 V HA 0.549 4.671 4.120 0.004 0.000 0.275 28 V C 1.111 177.176 176.094 -0.047 0.000 1.047 28 V CA -0.671 61.599 62.300 -0.050 0.000 0.955 28 V CB 1.412 33.099 31.823 -0.228 0.000 0.988 28 V HN 0.395 nan 8.190 nan 0.000 0.471 29 A N 5.397 128.213 122.820 -0.006 0.000 2.388 29 A HA 0.673 4.995 4.320 0.004 0.000 0.257 29 A C -0.404 177.176 177.584 -0.007 0.000 1.095 29 A CA -0.256 51.775 52.037 -0.010 0.000 0.791 29 A CB 0.612 19.655 19.000 0.071 0.000 1.029 29 A HN 0.720 nan 8.150 nan 0.000 0.489 30 V N 4.220 124.080 119.914 -0.090 0.000 2.623 30 V HA 0.364 4.486 4.120 0.004 0.000 0.304 30 V C -0.685 175.285 176.094 -0.208 0.000 1.054 30 V CA -0.568 61.687 62.300 -0.074 0.000 0.882 30 V CB 1.678 33.439 31.823 -0.104 0.000 1.002 30 V HN 0.967 nan 8.190 nan 0.000 0.424 31 H N 3.024 122.024 119.070 -0.115 0.000 2.505 31 H HA 0.614 5.172 4.556 0.004 0.000 0.338 31 H C -1.087 174.057 175.328 -0.307 0.000 1.057 31 H CA -0.535 55.368 56.048 -0.242 0.000 1.202 31 H CB 2.522 32.151 29.762 -0.222 0.000 1.466 31 H HN 0.408 nan 8.280 nan 0.000 0.499 32 V N 4.885 124.620 119.914 -0.299 0.000 2.435 32 V HA 0.325 4.447 4.120 0.004 0.000 0.290 32 V C -0.454 175.434 176.094 -0.344 0.000 1.030 32 V CA -0.583 61.630 62.300 -0.146 0.000 0.881 32 V CB 0.902 32.777 31.823 0.086 0.000 0.983 32 V HN 0.473 nan 8.190 nan 0.000 0.445 33 F N 2.725 122.738 119.950 0.105 0.000 2.579 33 F HA 0.762 5.291 4.527 0.004 0.000 0.324 33 F C 0.176 176.071 175.800 0.158 0.000 1.058 33 F CA -0.881 57.213 58.000 0.157 0.000 0.944 33 F CB 1.850 40.876 39.000 0.043 0.000 1.245 33 F HN 0.320 nan 8.300 nan 0.000 0.477 34 R N 1.536 122.246 120.500 0.351 0.000 2.628 34 R HA 0.350 4.693 4.340 0.004 0.000 0.288 34 R C -1.071 175.259 176.300 0.051 0.000 0.980 34 R CA -0.919 55.131 56.100 -0.082 0.000 0.891 34 R CB 1.380 31.411 30.300 -0.448 0.000 1.188 34 R HN 0.449 nan 8.270 nan 0.000 0.450 35 K N 2.429 122.714 120.400 -0.192 0.000 2.416 35 K HA 0.176 4.498 4.320 0.004 0.000 0.283 35 K C -0.285 176.146 176.600 -0.282 0.000 1.037 35 K CA 0.172 56.185 56.287 -0.458 0.000 0.995 35 K CB 1.305 33.409 32.500 -0.660 0.000 0.938 35 K HN 0.708 nan 8.250 nan 0.000 0.475 36 A N 2.547 125.237 122.820 -0.217 0.000 2.246 36 A HA 0.491 4.813 4.320 0.004 0.000 0.291 36 A C 1.300 178.797 177.584 -0.146 0.000 1.103 36 A CA 0.394 52.352 52.037 -0.131 0.000 0.844 36 A CB 0.361 19.318 19.000 -0.073 0.000 1.136 36 A HN 0.734 nan 8.150 nan 0.000 0.500 37 A N -0.066 122.696 122.820 -0.098 0.000 1.978 37 A HA -0.143 4.179 4.320 0.004 0.000 0.220 37 A C 1.263 178.791 177.584 -0.093 0.000 1.170 37 A CA 2.165 54.150 52.037 -0.087 0.000 0.636 37 A CB -0.669 18.297 19.000 -0.057 0.000 0.810 37 A HN 0.866 nan 8.150 nan 0.000 0.448 38 D N -2.111 118.233 120.400 -0.093 0.000 2.325 38 D HA 0.066 4.708 4.640 0.004 0.000 0.225 38 D C -0.109 176.116 176.300 -0.126 0.000 1.096 38 D CA 0.501 54.447 54.000 -0.090 0.000 0.844 38 D CB -0.323 40.439 40.800 -0.064 0.000 0.925 38 D HN 0.358 nan 8.370 nan 0.000 0.513 39 D N -0.423 119.868 120.400 -0.181 0.000 3.028 39 D HA -0.155 4.487 4.640 0.004 0.000 0.207 39 D C -0.045 176.049 176.300 -0.344 0.000 1.100 39 D CA 1.451 55.292 54.000 -0.265 0.000 0.995 39 D CB -1.801 38.876 40.800 -0.205 0.000 1.108 39 D HN 0.583 nan 8.370 nan 0.000 0.421 40 T N -2.735 111.664 114.554 -0.258 0.000 2.899 40 T HA 0.412 4.764 4.350 0.004 0.000 0.284 40 T C 0.192 174.736 174.700 -0.259 0.000 1.004 40 T CA -0.545 61.423 62.100 -0.219 0.000 1.043 40 T CB 0.988 69.813 68.868 -0.072 0.000 1.013 40 T HN 0.168 nan 8.240 nan 0.000 0.518 41 W N 1.617 122.883 121.300 -0.057 0.000 2.416 41 W HA 0.362 5.023 4.660 0.002 0.000 0.318 41 W C 0.477 177.061 176.519 0.108 0.000 1.150 41 W CA -0.760 56.566 57.345 -0.031 0.000 1.392 41 W CB 0.323 29.656 29.460 -0.212 0.000 1.311 41 W HN 0.657 nan 8.180 nan 0.000 0.436 42 E N 4.671 125.105 120.200 0.390 0.000 2.249 42 E HA 0.198 4.550 4.350 0.004 0.000 0.280 42 E C -2.133 174.737 176.600 0.449 0.000 1.016 42 E CA -2.055 54.546 56.400 0.335 0.000 0.830 42 E CB 0.823 30.639 29.700 0.194 0.000 1.081 42 E HN -0.031 nan 8.360 nan 0.000 0.395 43 P HA -0.070 nan 4.420 nan 0.000 0.264 43 P C -0.796 176.579 177.300 0.125 0.000 1.193 43 P CA 0.422 63.601 63.100 0.131 0.000 0.763 43 P CB 0.319 32.072 31.700 0.089 0.000 0.810 44 F N 3.439 123.324 119.950 -0.108 0.000 2.537 44 F HA 0.584 5.114 4.527 0.005 0.000 0.277 44 F C 0.191 175.954 175.800 -0.062 0.000 1.013 44 F CA 0.548 58.540 58.000 -0.013 0.000 1.332 44 F CB 0.412 39.475 39.000 0.105 0.000 1.108 44 F HN 0.382 nan 8.300 nan 0.000 0.679 45 A N -0.350 122.390 122.820 -0.133 0.000 2.586 45 A HA 0.644 4.966 4.320 0.004 0.000 0.291 45 A C -1.133 176.317 177.584 -0.223 0.000 1.062 45 A CA 0.045 51.948 52.037 -0.224 0.000 0.666 45 A CB 0.591 19.463 19.000 -0.213 0.000 1.281 45 A HN 0.490 nan 8.150 nan 0.000 0.421 46 S N -0.684 114.866 115.700 -0.250 0.000 2.596 46 S HA 0.989 5.462 4.470 0.004 0.000 0.270 46 S C -0.156 174.284 174.600 -0.266 0.000 1.155 46 S CA 0.014 58.008 58.200 -0.344 0.000 0.827 46 S CB 1.307 64.160 63.200 -0.578 0.000 1.130 46 S HN 2.680 nan 8.310 nan 0.000 0.467 47 G N 0.208 108.843 108.800 -0.275 0.000 2.427 47 G HA2 0.639 4.602 3.960 0.004 0.000 0.306 47 G HA3 0.639 4.602 3.960 0.004 0.000 0.306 47 G C -2.206 172.599 174.900 -0.160 0.000 1.280 47 G CA -0.590 44.400 45.100 -0.183 0.000 0.837 47 G HN 1.096 nan 8.290 nan 0.000 0.482 48 K N -1.326 119.010 120.400 -0.107 0.000 2.512 48 K HA 0.741 5.063 4.320 0.004 0.000 0.263 48 K C -0.207 176.352 176.600 -0.069 0.000 0.966 48 K CA -0.608 55.628 56.287 -0.084 0.000 0.851 48 K CB 1.810 34.275 32.500 -0.059 0.000 1.395 48 K HN 0.825 nan 8.250 nan 0.000 0.440 49 T N -0.633 113.878 114.554 -0.072 0.000 2.918 49 T HA 0.172 4.525 4.350 0.004 0.000 0.302 49 T C 0.689 175.369 174.700 -0.035 0.000 1.045 49 T CA -0.337 61.723 62.100 -0.067 0.000 1.114 49 T CB 0.832 69.643 68.868 -0.095 0.000 0.965 49 T HN 0.728 nan 8.240 nan 0.000 0.540 50 S N 1.695 117.385 115.700 -0.017 0.000 2.632 50 S HA 0.231 4.704 4.470 0.004 0.000 0.267 50 S C 1.127 175.727 174.600 -0.001 0.000 1.193 50 S CA -0.854 57.346 58.200 -0.000 0.000 1.003 50 S CB 0.330 63.544 63.200 0.023 0.000 1.073 50 S HN 0.749 nan 8.310 nan 0.000 0.553 51 E N 0.761 120.964 120.200 0.005 0.000 2.338 51 E HA -0.074 4.278 4.350 0.004 0.000 0.197 51 E C 1.878 178.482 176.600 0.007 0.000 1.007 51 E CA 1.201 57.605 56.400 0.006 0.000 0.849 51 E CB -0.351 29.353 29.700 0.006 0.000 0.774 51 E HN 0.753 nan 8.360 nan 0.000 0.506 52 S N -0.835 114.871 115.700 0.010 0.000 2.593 52 S HA 0.213 4.685 4.470 0.004 0.000 0.217 52 S C 1.549 176.148 174.600 -0.002 0.000 0.966 52 S CA 0.466 58.673 58.200 0.012 0.000 0.914 52 S CB 0.340 63.557 63.200 0.028 0.000 0.776 52 S HN 0.272 nan 8.310 nan 0.000 0.523 53 G N 0.591 109.380 108.800 -0.019 0.000 2.148 53 G HA2 -0.238 3.725 3.960 0.004 0.000 0.254 53 G HA3 -0.238 3.725 3.960 0.004 0.000 0.254 53 G C -0.283 174.576 174.900 -0.068 0.000 0.981 53 G CA 0.308 45.376 45.100 -0.054 0.000 0.670 53 G HN 0.626 nan 8.290 nan 0.000 0.528 54 E N -0.930 119.245 120.200 -0.042 0.000 2.221 54 E HA 0.697 5.049 4.350 0.004 0.000 0.268 54 E C -0.851 175.687 176.600 -0.104 0.000 0.933 54 E CA -1.073 55.271 56.400 -0.094 0.000 0.809 54 E CB 2.225 31.914 29.700 -0.019 0.000 1.190 54 E HN 0.218 nan 8.360 nan 0.000 0.406 55 L N 2.896 123.978 121.223 -0.234 0.000 2.406 55 L HA 0.323 4.665 4.340 0.004 0.000 0.270 55 L C -1.376 175.299 176.870 -0.325 0.000 0.982 55 L CA -0.304 54.425 54.840 -0.185 0.000 0.843 55 L CB 0.827 42.797 42.059 -0.149 0.000 1.225 55 L HN 0.557 nan 8.230 nan 0.000 0.412 56 H N 3.195 122.230 119.070 -0.060 0.000 2.651 56 H HA 0.596 5.154 4.556 0.004 0.000 0.353 56 H C 0.701 175.989 175.328 -0.066 0.000 1.178 56 H CA -0.078 55.936 56.048 -0.057 0.000 1.224 56 H CB 2.071 31.806 29.762 -0.045 0.000 1.702 56 H HN 0.796 nan 8.280 nan 0.000 0.550 57 G N 0.882 109.721 108.800 0.065 0.000 2.143 57 G HA2 -0.263 3.699 3.960 0.004 0.000 0.248 57 G HA3 -0.263 3.699 3.960 0.004 0.000 0.248 57 G C 1.067 175.935 174.900 -0.054 0.000 0.991 57 G CA 0.535 45.636 45.100 0.002 0.000 0.689 57 G HN 0.536 nan 8.290 nan 0.000 0.522 58 L N -0.963 120.211 121.223 -0.082 0.000 2.093 58 L HA 0.185 4.527 4.340 0.004 0.000 0.208 58 L C 1.731 178.521 176.870 -0.134 0.000 1.085 58 L CA 2.012 56.782 54.840 -0.116 0.000 0.755 58 L CB -0.055 41.930 42.059 -0.123 0.000 0.904 58 L HN 0.473 nan 8.230 nan 0.000 0.435 59 T N -2.369 112.117 114.554 -0.114 0.000 2.671 59 T HA 0.417 4.770 4.350 0.004 0.000 0.300 59 T C -0.971 173.713 174.700 -0.027 0.000 1.238 59 T CA -0.202 61.845 62.100 -0.088 0.000 1.020 59 T CB 1.670 70.524 68.868 -0.022 0.000 1.503 59 T HN 0.151 nan 8.240 nan 0.000 0.497 60 T N -1.214 113.367 114.554 0.044 0.000 2.924 60 T HA 0.490 4.843 4.350 0.004 0.000 0.291 60 T C 1.016 175.813 174.700 0.161 0.000 1.045 60 T CA -0.181 61.964 62.100 0.075 0.000 1.015 60 T CB 1.731 70.632 68.868 0.055 0.000 1.103 60 T HN 0.792 nan 8.240 nan 0.000 0.496 61 E N 0.744 121.032 120.200 0.147 0.000 2.118 61 E HA -0.226 4.126 4.350 0.004 0.000 0.195 61 E C 1.640 178.347 176.600 0.178 0.000 0.992 61 E CA 1.691 58.202 56.400 0.186 0.000 0.804 61 E CB -0.157 29.621 29.700 0.131 0.000 0.741 61 E HN 0.792 nan 8.360 nan 0.000 0.458 62 E N 0.168 120.449 120.200 0.135 0.000 2.072 62 E HA -0.178 4.175 4.350 0.004 0.000 0.191 62 E C 1.996 178.695 176.600 0.165 0.000 0.985 62 E CA 1.384 57.856 56.400 0.120 0.000 0.801 62 E CB 0.022 29.772 29.700 0.083 0.000 0.750 62 E HN 0.434 nan 8.360 nan 0.000 0.452 63 E N -0.306 120.014 120.200 0.200 0.000 2.299 63 E HA -0.066 4.286 4.350 0.004 0.000 0.193 63 E C 0.220 177.118 176.600 0.496 0.000 0.998 63 E CA -0.128 56.433 56.400 0.267 0.000 0.851 63 E CB 0.145 29.942 29.700 0.163 0.000 0.795 63 E HN 0.056 nan 8.360 nan 0.000 0.492 64 F N 2.962 123.077 119.950 0.275 0.000 2.626 64 F HA 0.086 4.616 4.527 0.004 0.000 0.353 64 F C 0.306 176.196 175.800 0.150 0.000 1.230 64 F CA -1.340 56.796 58.000 0.227 0.000 1.298 64 F CB -0.572 38.495 39.000 0.112 0.000 1.670 64 F HN -0.314 nan 8.300 nan 0.000 0.633 65 V N 0.469 120.505 119.914 0.203 0.000 3.385 65 V HA 0.280 4.402 4.120 0.004 0.000 0.301 65 V C 0.616 176.692 176.094 -0.030 0.000 1.082 65 V CA -1.188 61.152 62.300 0.065 0.000 1.085 65 V CB 0.342 32.229 31.823 0.107 0.000 1.152 65 V HN 0.435 nan 8.190 nan 0.000 0.465 66 E N 0.787 120.966 120.200 -0.035 0.000 2.534 66 E HA 0.407 4.759 4.350 0.004 0.000 0.264 66 E C 0.336 176.917 176.600 -0.031 0.000 0.981 66 E CA 1.150 57.527 56.400 -0.037 0.000 0.948 66 E CB 0.248 29.931 29.700 -0.029 0.000 0.934 66 E HN 1.194 nan 8.360 nan 0.000 0.459 67 G N 1.426 110.200 108.800 -0.044 0.000 2.320 67 G HA2 0.248 4.211 3.960 0.004 0.000 0.297 67 G HA3 0.248 4.211 3.960 0.004 0.000 0.297 67 G C -1.372 173.385 174.900 -0.240 0.000 1.344 67 G CA -1.066 43.897 45.100 -0.227 0.000 0.851 67 G HN 0.385 nan 8.290 nan 0.000 0.567 68 I N 0.946 121.304 120.570 -0.353 0.000 2.321 68 I HA 0.428 4.600 4.170 0.004 0.000 0.291 68 I C -0.851 175.071 176.117 -0.325 0.000 0.998 68 I CA -0.587 60.574 61.300 -0.231 0.000 1.227 68 I CB 1.085 39.009 38.000 -0.126 0.000 1.368 68 I HN 0.372 nan 8.210 nan 0.000 0.466 69 Y N 5.051 125.155 120.300 -0.328 0.000 2.446 69 Y HA 0.482 5.034 4.550 0.003 0.000 0.338 69 Y C 0.064 175.735 175.900 -0.381 0.000 1.055 69 Y CA -0.784 57.086 58.100 -0.384 0.000 1.101 69 Y CB 1.827 39.840 38.460 -0.744 0.000 1.221 69 Y HN 0.394 nan 8.280 nan 0.000 0.460 70 K N 2.021 122.342 120.400 -0.132 0.000 2.502 70 K HA 0.638 4.961 4.320 0.004 0.000 0.254 70 K C -2.035 174.557 176.600 -0.013 0.000 0.947 70 K CA -0.557 55.575 56.287 -0.259 0.000 0.834 70 K CB 1.162 33.111 32.500 -0.918 0.000 1.112 70 K HN 0.527 nan 8.250 nan 0.000 0.427 71 V N 4.559 124.515 119.914 0.069 0.000 2.318 71 V HA 0.199 4.322 4.120 0.004 0.000 0.271 71 V C -0.201 175.911 176.094 0.029 0.000 1.030 71 V CA -0.575 61.779 62.300 0.089 0.000 0.844 71 V CB 1.003 32.920 31.823 0.157 0.000 1.015 71 V HN 0.789 nan 8.190 nan 0.000 0.460 72 E N 5.862 126.079 120.200 0.029 0.000 2.134 72 E HA 0.468 4.821 4.350 0.004 0.000 0.278 72 E C -1.087 175.503 176.600 -0.017 0.000 0.959 72 E CA -0.593 55.777 56.400 -0.049 0.000 0.783 72 E CB 1.131 30.766 29.700 -0.108 0.000 1.095 72 E HN 0.651 nan 8.360 nan 0.000 0.399 73 I N 4.155 124.695 120.570 -0.050 0.000 2.330 73 I HA 0.138 4.311 4.170 0.004 0.000 0.289 73 I C -0.404 175.704 176.117 -0.015 0.000 1.001 73 I CA -0.758 60.508 61.300 -0.056 0.000 1.193 73 I CB 1.314 39.239 38.000 -0.124 0.000 1.345 73 I HN 0.391 nan 8.210 nan 0.000 0.461 74 D N 5.216 125.631 120.400 0.024 0.000 2.608 74 D HA 0.027 4.670 4.640 0.004 0.000 0.224 74 D C 1.650 177.995 176.300 0.075 0.000 1.123 74 D CA 0.084 54.134 54.000 0.083 0.000 1.030 74 D CB 0.619 41.483 40.800 0.107 0.000 1.093 74 D HN 0.630 nan 8.370 nan 0.000 0.497 75 T N -1.741 112.856 114.554 0.072 0.000 2.821 75 T HA -0.186 4.166 4.350 0.004 0.000 0.267 75 T C 1.760 176.620 174.700 0.268 0.000 1.046 75 T CA 0.712 62.871 62.100 0.098 0.000 1.139 75 T CB 0.216 69.163 68.868 0.132 0.000 0.871 75 T HN 0.198 nan 8.240 nan 0.000 0.454 76 K N 0.982 121.528 120.400 0.243 0.000 2.026 76 K HA -0.056 4.266 4.320 0.004 0.000 0.208 76 K C 2.594 179.312 176.600 0.197 0.000 1.048 76 K CA 1.419 57.853 56.287 0.245 0.000 0.929 76 K CB -0.361 32.215 32.500 0.128 0.000 0.713 76 K HN 0.316 nan 8.250 nan 0.000 0.439 77 S N 0.068 115.853 115.700 0.140 0.000 2.383 77 S HA -0.187 4.285 4.470 0.004 0.000 0.229 77 S C 1.575 176.229 174.600 0.091 0.000 1.030 77 S CA 1.398 59.658 58.200 0.101 0.000 1.002 77 S CB -0.474 62.779 63.200 0.088 0.000 0.829 77 S HN 0.456 nan 8.310 nan 0.000 0.467 78 Y N 0.693 120.961 120.300 -0.053 0.000 2.114 78 Y HA -0.186 4.366 4.550 0.004 0.000 0.284 78 Y C 1.883 177.691 175.900 -0.153 0.000 1.143 78 Y CA 1.417 59.411 58.100 -0.177 0.000 1.135 78 Y CB -0.643 37.594 38.460 -0.372 0.000 0.980 78 Y HN 0.284 nan 8.280 nan 0.000 0.499 79 W N 0.846 122.165 121.300 0.031 0.000 2.388 79 W HA -0.089 4.573 4.660 0.003 0.000 0.294 79 W C 2.405 178.874 176.519 -0.083 0.000 1.212 79 W CA 1.214 58.518 57.345 -0.068 0.000 1.271 79 W CB -0.143 29.363 29.460 0.076 0.000 1.126 79 W HN -0.089 nan 8.180 nan 0.000 0.535 80 K N 0.060 120.562 120.400 0.170 0.000 2.148 80 K HA -0.079 4.243 4.320 0.004 0.000 0.204 80 K C 2.199 178.813 176.600 0.025 0.000 1.050 80 K CA 1.225 57.565 56.287 0.089 0.000 0.942 80 K CB -0.434 32.112 32.500 0.077 0.000 0.724 80 K HN 0.093 nan 8.250 nan 0.000 0.446 81 A N 0.986 123.792 122.820 -0.024 0.000 2.067 81 A HA -0.072 4.250 4.320 0.004 0.000 0.219 81 A C 1.792 179.325 177.584 -0.087 0.000 1.158 81 A CA 1.067 53.070 52.037 -0.057 0.000 0.661 81 A CB -0.337 18.617 19.000 -0.076 0.000 0.801 81 A HN 0.179 nan 8.150 nan 0.000 0.452 82 L N -1.284 119.868 121.223 -0.120 0.000 2.592 82 L HA 0.224 4.566 4.340 0.004 0.000 0.227 82 L C 1.538 178.412 176.870 0.007 0.000 1.127 82 L CA 0.451 55.238 54.840 -0.087 0.000 0.884 82 L CB -0.122 41.842 42.059 -0.158 0.000 1.065 82 L HN 0.536 nan 8.230 nan 0.000 0.457 83 G N 1.099 109.914 108.800 0.025 0.000 2.147 83 G HA2 -0.270 3.692 3.960 0.004 0.000 0.244 83 G HA3 -0.270 3.692 3.960 0.004 0.000 0.244 83 G C 0.121 175.059 174.900 0.064 0.000 1.005 83 G CA -0.057 45.067 45.100 0.040 0.000 0.713 83 G HN 0.314 nan 8.290 nan 0.000 0.515 84 I N 0.560 121.194 120.570 0.106 0.000 2.412 84 I HA 0.433 4.605 4.170 0.004 0.000 0.296 84 I C 0.480 176.656 176.117 0.097 0.000 0.987 84 I CA -0.681 60.686 61.300 0.111 0.000 1.180 84 I CB 2.034 40.154 38.000 0.199 0.000 1.340 84 I HN 0.083 nan 8.210 nan 0.000 0.455 85 S N 7.578 123.306 115.700 0.046 0.000 2.473 85 S HA 0.372 4.844 4.470 0.004 0.000 0.312 85 S C -1.900 172.672 174.600 -0.047 0.000 1.087 85 S CA -1.157 57.056 58.200 0.022 0.000 1.077 85 S CB -0.096 63.121 63.200 0.028 0.000 1.065 85 S HN 0.423 nan 8.310 nan 0.000 0.510 86 P HA 0.333 nan 4.420 nan 0.000 0.287 86 P C 0.460 177.552 177.300 -0.346 0.000 1.296 86 P CA -0.724 62.218 63.100 -0.263 0.000 0.811 86 P CB 0.659 32.282 31.700 -0.129 0.000 1.211 87 F N -0.109 119.384 119.950 -0.762 0.000 2.179 87 F HA 0.065 4.595 4.527 0.004 0.000 0.292 87 F C 1.065 176.582 175.800 -0.472 0.000 1.089 87 F CA 0.955 58.483 58.000 -0.788 0.000 1.295 87 F CB -0.639 37.676 39.000 -1.143 0.000 1.041 87 F HN 0.268 nan 8.300 nan 0.000 0.487 88 H N 0.232 119.259 119.070 -0.072 0.000 2.505 88 H HA 0.163 4.721 4.556 0.003 0.000 0.351 88 H C 1.234 176.483 175.328 -0.131 0.000 1.151 88 H CA -0.151 55.845 56.048 -0.087 0.000 1.339 88 H CB 0.693 30.571 29.762 0.193 0.000 1.483 88 H HN 0.030 nan 8.280 nan 0.000 0.558 89 E N 1.151 121.280 120.200 -0.119 0.000 2.072 89 E HA -0.056 4.296 4.350 0.004 0.000 0.190 89 E C 0.315 176.856 176.600 -0.098 0.000 0.982 89 E CA 1.165 57.448 56.400 -0.196 0.000 0.803 89 E CB 0.165 29.616 29.700 -0.415 0.000 0.755 89 E HN 0.771 nan 8.360 nan 0.000 0.453 90 H N -3.209 115.892 119.070 0.051 0.000 2.967 90 H HA 0.663 5.221 4.556 0.003 0.000 0.318 90 H C -1.359 173.890 175.328 -0.133 0.000 1.375 90 H CA -0.879 55.152 56.048 -0.030 0.000 1.132 90 H CB 1.003 30.745 29.762 -0.033 0.000 1.848 90 H HN -0.024 nan 8.280 nan 0.000 0.524 91 A N 1.137 123.894 122.820 -0.104 0.000 2.304 91 A HA 0.456 4.778 4.320 0.004 0.000 0.323 91 A C -0.469 177.082 177.584 -0.054 0.000 1.195 91 A CA -0.687 51.125 52.037 -0.375 0.000 0.826 91 A CB 0.988 19.401 19.000 -0.979 0.000 1.184 91 A HN 0.643 nan 8.150 nan 0.000 0.496 92 E N 1.112 121.345 120.200 0.056 0.000 2.187 92 E HA 0.518 4.870 4.350 0.004 0.000 0.268 92 E C -1.397 175.247 176.600 0.073 0.000 0.896 92 E CA -0.673 55.749 56.400 0.037 0.000 0.766 92 E CB 2.288 32.016 29.700 0.047 0.000 1.142 92 E HN 0.362 nan 8.360 nan 0.000 0.408 93 V N 3.654 123.617 119.914 0.082 0.000 2.407 93 V HA 0.309 4.431 4.120 0.004 0.000 0.291 93 V C -0.493 175.759 176.094 0.264 0.000 1.018 93 V CA -0.781 61.623 62.300 0.174 0.000 0.842 93 V CB 1.545 33.465 31.823 0.162 0.000 0.996 93 V HN 0.396 nan 8.190 nan 0.000 0.426 94 V N 6.557 126.633 119.914 0.269 0.000 2.487 94 V HA 0.756 4.878 4.120 0.004 0.000 0.298 94 V C -0.611 175.701 176.094 0.363 0.000 1.028 94 V CA -0.560 61.872 62.300 0.221 0.000 0.860 94 V CB 1.354 33.268 31.823 0.151 0.000 0.991 94 V HN 0.829 nan 8.190 nan 0.000 0.427 95 F N 0.808 120.831 119.950 0.121 0.000 2.678 95 F HA 0.693 5.222 4.527 0.003 0.000 0.308 95 F C -0.399 175.462 175.800 0.101 0.000 1.118 95 F CA -0.924 57.132 58.000 0.093 0.000 0.959 95 F CB 1.085 40.118 39.000 0.056 0.000 1.305 95 F HN 0.244 nan 8.300 nan 0.000 0.443 96 T N 2.324 116.989 114.554 0.184 0.000 2.832 96 T HA 0.678 5.030 4.350 0.004 0.000 0.296 96 T C -0.088 174.711 174.700 0.164 0.000 0.968 96 T CA 0.196 62.353 62.100 0.094 0.000 1.107 96 T CB 0.871 69.790 68.868 0.086 0.000 0.916 96 T HN 0.936 nan 8.240 nan 0.000 0.517 97 A N 3.448 126.286 122.820 0.029 0.000 2.374 97 A HA 0.693 5.015 4.320 0.004 0.000 0.317 97 A C 0.546 178.086 177.584 -0.074 0.000 1.094 97 A CA -0.884 51.088 52.037 -0.108 0.000 0.765 97 A CB 0.598 19.208 19.000 -0.650 0.000 1.268 97 A HN 0.813 nan 8.150 nan 0.000 0.438 98 N N 0.605 119.342 118.700 0.062 0.000 2.741 98 N HA -0.175 4.568 4.740 0.004 0.000 0.251 98 N C 0.262 175.782 175.510 0.017 0.000 1.112 98 N CA 1.332 54.391 53.050 0.015 0.000 0.750 98 N CB -0.793 37.601 38.487 -0.155 0.000 1.119 98 N HN 0.933 nan 8.380 nan 0.000 0.561 99 D N -1.118 119.309 120.400 0.046 0.000 2.355 99 D HA 0.038 4.681 4.640 0.004 0.000 0.218 99 D C 0.338 176.656 176.300 0.030 0.000 1.004 99 D CA 0.404 54.422 54.000 0.029 0.000 0.880 99 D CB -0.044 40.776 40.800 0.032 0.000 0.911 99 D HN 0.113 nan 8.370 nan 0.000 0.528 100 S N -0.225 115.498 115.700 0.039 0.000 2.711 100 S HA 0.565 5.038 4.470 0.004 0.000 0.247 100 S C 0.470 175.085 174.600 0.024 0.000 1.079 100 S CA -0.132 58.085 58.200 0.028 0.000 1.050 100 S CB 0.821 64.039 63.200 0.030 0.000 0.885 100 S HN 0.744 nan 8.310 nan 0.000 0.498 101 G N 2.812 111.626 108.800 0.023 0.000 2.661 101 G HA2 -0.084 3.878 3.960 0.004 0.000 0.685 101 G HA3 -0.084 3.878 3.960 0.004 0.000 0.685 101 G C -3.463 171.454 174.900 0.028 0.000 1.298 101 G CA -1.352 43.760 45.100 0.021 0.000 0.855 101 G HN 0.101 nan 8.290 nan 0.000 0.560 102 P HA 0.380 nan 4.420 nan 0.000 0.268 102 P C -0.224 177.098 177.300 0.037 0.000 1.204 102 P CA 0.165 63.295 63.100 0.050 0.000 0.768 102 P CB 0.666 32.403 31.700 0.061 0.000 0.842 103 R N 2.421 122.954 120.500 0.055 0.000 2.867 103 R HA 0.500 4.842 4.340 0.004 0.000 0.268 103 R C 0.193 176.434 176.300 -0.099 0.000 1.014 103 R CA -0.987 55.040 56.100 -0.121 0.000 0.946 103 R CB 1.801 31.880 30.300 -0.368 0.000 1.208 103 R HN 0.475 nan 8.270 nan 0.000 0.477 104 R N 1.246 121.617 120.500 -0.215 0.000 2.294 104 R HA 0.403 4.745 4.340 0.004 0.000 0.319 104 R C -0.835 175.287 176.300 -0.297 0.000 0.984 104 R CA -0.473 55.569 56.100 -0.097 0.000 0.861 104 R CB 1.009 31.285 30.300 -0.039 0.000 1.104 104 R HN 0.444 nan 8.270 nan 0.000 0.451 105 Y N 0.491 120.828 120.300 0.062 0.000 2.341 105 Y HA 0.275 4.826 4.550 0.003 0.000 0.338 105 Y C 0.276 176.139 175.900 -0.061 0.000 0.965 105 Y CA -0.621 57.474 58.100 -0.008 0.000 1.108 105 Y CB 2.381 40.859 38.460 0.030 0.000 1.180 105 Y HN 0.400 nan 8.280 nan 0.000 0.458 106 T N 5.282 119.850 114.554 0.023 0.000 2.770 106 T HA 0.472 4.824 4.350 0.004 0.000 0.283 106 T C -0.458 174.211 174.700 -0.051 0.000 0.988 106 T CA -0.537 61.547 62.100 -0.027 0.000 0.957 106 T CB 0.408 69.252 68.868 -0.041 0.000 0.930 106 T HN 0.263 nan 8.240 nan 0.000 0.443 107 I N 3.486 124.015 120.570 -0.069 0.000 2.307 107 I HA 0.516 4.688 4.170 0.004 0.000 0.289 107 I C 0.525 176.602 176.117 -0.066 0.000 1.021 107 I CA -0.936 60.315 61.300 -0.082 0.000 1.224 107 I CB 0.277 38.231 38.000 -0.077 0.000 1.376 107 I HN 0.641 nan 8.210 nan 0.000 0.470 108 A N 5.581 128.371 122.820 -0.051 0.000 2.312 108 A HA 0.940 5.262 4.320 0.004 0.000 0.328 108 A C -0.258 177.313 177.584 -0.021 0.000 1.158 108 A CA -0.437 51.575 52.037 -0.041 0.000 0.821 108 A CB 1.369 20.352 19.000 -0.029 0.000 1.170 108 A HN 0.823 nan 8.150 nan 0.000 0.490 109 A N 1.028 123.832 122.820 -0.027 0.000 2.486 109 A HA 0.668 4.990 4.320 0.004 0.000 0.300 109 A C -1.520 176.068 177.584 0.006 0.000 1.048 109 A CA -0.399 51.639 52.037 0.002 0.000 0.696 109 A CB 1.333 20.308 19.000 -0.041 0.000 1.278 109 A HN 1.644 nan 8.150 nan 0.000 0.405 110 L N 2.638 123.901 121.223 0.067 0.000 2.343 110 L HA 0.709 5.052 4.340 0.004 0.000 0.278 110 L C -1.394 175.575 176.870 0.164 0.000 0.996 110 L CA -0.249 54.642 54.840 0.085 0.000 0.831 110 L CB 1.041 43.150 42.059 0.083 0.000 1.232 110 L HN 0.624 nan 8.230 nan 0.000 0.413 111 L N 4.308 125.639 121.223 0.181 0.000 2.317 111 L HA 0.706 5.048 4.340 0.004 0.000 0.281 111 L C -0.104 177.096 176.870 0.549 0.000 1.024 111 L CA -0.377 54.682 54.840 0.365 0.000 0.810 111 L CB 1.788 44.007 42.059 0.265 0.000 1.240 111 L HN 0.631 nan 8.230 nan 0.000 0.427 112 S N 1.882 117.898 115.700 0.527 0.000 2.632 112 S HA 0.446 4.918 4.470 0.004 0.000 0.289 112 S C -2.085 172.539 174.600 0.039 0.000 1.115 112 S CA -0.977 57.416 58.200 0.322 0.000 0.889 112 S CB 2.389 65.697 63.200 0.180 0.000 1.116 112 S HN 0.356 nan 8.310 nan 0.000 0.486 113 P HA -0.036 nan 4.420 nan 0.000 0.218 113 P C -0.012 177.192 177.300 -0.160 0.000 1.148 113 P CA 1.331 64.009 63.100 -0.704 0.000 0.822 113 P CB 0.059 31.430 31.700 -0.548 0.000 0.784 114 Y N -1.987 118.279 120.300 -0.056 0.000 2.660 114 Y HA 0.471 5.023 4.550 0.003 0.000 0.254 114 Y C 0.569 176.560 175.900 0.151 0.000 1.176 114 Y CA -0.125 57.981 58.100 0.009 0.000 1.195 114 Y CB 0.599 38.968 38.460 -0.151 0.000 1.190 114 Y HN -0.193 nan 8.280 nan 0.000 0.535 115 S N 0.142 116.053 115.700 0.353 0.000 2.543 115 S HA 0.619 5.092 4.470 0.004 0.000 0.274 115 S C -1.826 172.924 174.600 0.249 0.000 1.149 115 S CA -0.537 57.799 58.200 0.226 0.000 0.866 115 S CB 0.673 63.940 63.200 0.112 0.000 1.111 115 S HN 0.200 nan 8.310 nan 0.000 0.457 116 Y N 0.331 120.665 120.300 0.056 0.000 2.597 116 Y HA 0.852 5.405 4.550 0.005 0.000 0.340 116 Y C -0.636 175.273 175.900 0.015 0.000 1.097 116 Y CA -0.759 57.366 58.100 0.042 0.000 1.037 116 Y CB 1.018 39.489 38.460 0.018 0.000 1.305 116 Y HN 0.700 nan 8.280 nan 0.000 0.463 117 S N 0.672 116.491 115.700 0.197 0.000 2.599 117 S HA 0.838 5.311 4.470 0.004 0.000 0.294 117 S C -1.088 173.625 174.600 0.188 0.000 1.094 117 S CA -0.499 57.774 58.200 0.121 0.000 0.931 117 S CB 2.006 65.238 63.200 0.053 0.000 1.093 117 S HN 1.123 nan 8.310 nan 0.000 0.488 118 T N 0.963 115.600 114.554 0.138 0.000 2.912 118 T HA 0.735 5.088 4.350 0.004 0.000 0.299 118 T C -1.343 173.384 174.700 0.047 0.000 1.052 118 T CA -0.236 61.922 62.100 0.097 0.000 0.996 118 T CB 1.661 70.604 68.868 0.125 0.000 1.070 118 T HN 0.842 nan 8.240 nan 0.000 0.465 119 T N 2.555 117.118 114.554 0.015 0.000 2.909 119 T HA 0.780 5.133 4.350 0.004 0.000 0.299 119 T C -0.880 173.800 174.700 -0.033 0.000 1.073 119 T CA -0.693 61.404 62.100 -0.004 0.000 0.999 119 T CB 1.655 70.521 68.868 -0.003 0.000 1.098 119 T HN 0.880 nan 8.240 nan 0.000 0.477 120 A N 1.800 124.592 122.820 -0.047 0.000 2.317 120 A HA 0.782 5.104 4.320 0.004 0.000 0.327 120 A C -0.635 176.919 177.584 -0.051 0.000 1.178 120 A CA -0.629 51.363 52.037 -0.075 0.000 0.817 120 A CB 0.779 19.709 19.000 -0.116 0.000 1.189 120 A HN 0.671 nan 8.150 nan 0.000 0.489 121 V N 3.274 123.156 119.914 -0.054 0.000 2.409 121 V HA 0.443 4.566 4.120 0.004 0.000 0.291 121 V C -0.486 175.550 176.094 -0.096 0.000 1.020 121 V CA -0.430 61.835 62.300 -0.059 0.000 0.848 121 V CB 1.374 33.169 31.823 -0.047 0.000 0.990 121 V HN 0.636 nan 8.190 nan 0.000 0.430 122 V N 4.417 124.254 119.914 -0.128 0.000 2.409 122 V HA 0.703 4.825 4.120 0.004 0.000 0.291 122 V C 0.197 176.172 176.094 -0.198 0.000 1.020 122 V CA -0.357 61.789 62.300 -0.255 0.000 0.848 122 V CB 2.026 33.702 31.823 -0.246 0.000 0.990 122 V HN 1.001 nan 8.190 nan 0.000 0.430 123 T N 0.664 115.084 114.554 -0.223 0.000 2.907 123 T HA 0.524 4.877 4.350 0.004 0.000 0.292 123 T C -0.678 173.941 174.700 -0.136 0.000 1.043 123 T CA -0.813 61.206 62.100 -0.136 0.000 1.003 123 T CB 2.044 70.858 68.868 -0.089 0.000 1.084 123 T HN 0.444 nan 8.240 nan 0.000 0.483 124 N N 3.147 121.796 118.700 -0.085 0.000 2.437 124 N HA 0.463 5.206 4.740 0.004 0.000 0.259 124 N C -2.006 173.481 175.510 -0.038 0.000 0.983 124 N CA -1.486 51.527 53.050 -0.062 0.000 0.937 124 N CB 0.705 39.166 38.487 -0.044 0.000 1.122 124 N HN 0.623 nan 8.380 nan 0.000 0.499 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.093 63.100 -0.011 0.000 0.800 125 P CB 0.000 31.702 31.700 0.003 0.000 0.726