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 2qge_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 0.000 177.360 177.300 0.099 0.000 1.155 11 P CA 0.000 63.185 63.100 0.142 0.000 0.800 11 P CB 0.000 31.889 31.700 0.315 0.000 0.726 12 L N 1.608 122.772 121.223 -0.099 0.000 2.441 12 L HA 0.756 5.098 4.340 0.004 0.000 0.270 12 L C -1.103 175.694 176.870 -0.122 0.000 0.973 12 L CA -0.366 54.376 54.840 -0.163 0.000 0.842 12 L CB 2.030 43.782 42.059 -0.512 0.000 1.239 12 L HN 0.061 nan 8.230 nan 0.000 0.406 13 M N 5.146 124.692 119.600 -0.089 0.000 2.530 13 M HA 0.675 5.157 4.480 0.004 0.000 0.307 13 M C -1.863 174.346 176.300 -0.152 0.000 1.161 13 M CA -0.637 54.562 55.300 -0.168 0.000 0.903 13 M CB 2.319 34.806 32.600 -0.188 0.000 1.711 13 M HN 0.358 nan 8.290 nan 0.000 0.451 14 V N 3.878 123.675 119.914 -0.195 0.000 2.540 14 V HA 0.562 4.684 4.120 0.004 0.000 0.302 14 V C -0.838 175.154 176.094 -0.170 0.000 1.035 14 V CA -0.794 61.418 62.300 -0.148 0.000 0.873 14 V CB 2.039 33.789 31.823 -0.122 0.000 0.992 14 V HN 0.820 nan 8.190 nan 0.000 0.428 15 K N 3.665 123.988 120.400 -0.128 0.000 2.426 15 K HA 0.782 5.105 4.320 0.004 0.000 0.254 15 K C -1.648 174.890 176.600 -0.104 0.000 0.936 15 K CA -0.475 55.744 56.287 -0.113 0.000 0.801 15 K CB 1.935 34.384 32.500 -0.084 0.000 1.139 15 K HN 0.424 nan 8.250 nan 0.000 0.424 16 V N 5.490 125.332 119.914 -0.120 0.000 2.638 16 V HA 0.531 4.653 4.120 0.004 0.000 0.306 16 V C -0.678 175.333 176.094 -0.139 0.000 1.052 16 V CA -0.861 61.350 62.300 -0.149 0.000 0.885 16 V CB 1.585 33.268 31.823 -0.233 0.000 0.999 16 V HN 0.673 nan 8.190 nan 0.000 0.424 17 L N 3.027 124.188 121.223 -0.103 0.000 2.333 17 L HA 0.656 4.998 4.340 0.004 0.000 0.269 17 L C -0.749 176.092 176.870 -0.049 0.000 1.010 17 L CA -0.566 54.239 54.840 -0.059 0.000 0.818 17 L CB 2.230 44.284 42.059 -0.008 0.000 1.306 17 L HN 0.592 nan 8.230 nan 0.000 0.430 18 D N 1.232 121.632 120.400 0.001 0.000 2.392 18 D HA 0.340 4.982 4.640 0.004 0.000 0.228 18 D C 0.398 176.803 176.300 0.176 0.000 1.074 18 D CA -0.338 53.723 54.000 0.102 0.000 0.838 18 D CB 2.234 43.104 40.800 0.117 0.000 1.067 18 D HN 0.607 nan 8.370 nan 0.000 0.511 19 A N 3.377 126.340 122.820 0.239 0.000 2.167 19 A HA 0.011 4.333 4.320 0.004 0.000 0.214 19 A C 1.925 179.623 177.584 0.190 0.000 1.151 19 A CA 0.528 52.678 52.037 0.189 0.000 0.735 19 A CB 0.101 19.206 19.000 0.175 0.000 0.802 19 A HN 0.487 nan 8.150 nan 0.000 0.467 20 V N -0.774 119.304 119.914 0.273 0.000 2.379 20 V HA -0.083 4.040 4.120 0.004 0.000 0.243 20 V C 2.546 178.745 176.094 0.175 0.000 1.035 20 V CA 1.948 64.386 62.300 0.230 0.000 1.035 20 V CB -0.513 31.501 31.823 0.319 0.000 0.673 20 V HN 0.436 nan 8.190 nan 0.000 0.457 21 R N 0.136 120.749 120.500 0.188 0.000 2.210 21 R HA 0.255 4.597 4.340 0.004 0.000 0.203 21 R C 1.389 177.747 176.300 0.096 0.000 1.010 21 R CA 0.654 56.833 56.100 0.132 0.000 1.008 21 R CB -0.240 30.140 30.300 0.134 0.000 0.923 21 R HN 0.550 nan 8.270 nan 0.000 0.469 22 G N 0.854 109.713 108.800 0.098 0.000 2.333 22 G HA2 -0.260 3.702 3.960 0.004 0.000 0.296 22 G HA3 -0.260 3.702 3.960 0.004 0.000 0.296 22 G C -0.365 174.569 174.900 0.056 0.000 1.059 22 G CA 0.567 45.709 45.100 0.070 0.000 1.050 22 G HN 0.490 nan 8.290 nan 0.000 0.508 23 S N -1.533 114.202 115.700 0.058 0.000 2.596 23 S HA 0.869 5.341 4.470 0.004 0.000 0.270 23 S C -3.086 171.530 174.600 0.026 0.000 1.155 23 S CA -1.475 56.751 58.200 0.043 0.000 0.827 23 S CB 2.899 66.131 63.200 0.053 0.000 1.130 23 S HN 0.129 nan 8.310 nan 0.000 0.467 24 P HA 0.321 nan 4.420 nan 0.000 0.267 24 P C -0.897 176.388 177.300 -0.025 0.000 1.200 24 P CA -0.038 63.052 63.100 -0.016 0.000 0.772 24 P CB 0.164 31.858 31.700 -0.010 0.000 0.855 25 A N 4.220 126.973 122.820 -0.112 0.000 2.316 25 A HA 0.420 4.742 4.320 0.004 0.000 0.311 25 A C 0.199 177.707 177.584 -0.127 0.000 1.339 25 A CA -0.565 51.339 52.037 -0.223 0.000 0.960 25 A CB -0.689 17.900 19.000 -0.685 0.000 1.152 25 A HN 0.447 nan 8.150 nan 0.000 0.547 26 I N 1.914 122.516 120.570 0.054 0.000 2.440 26 I HA 0.173 4.345 4.170 0.004 0.000 0.294 26 I C 0.896 177.060 176.117 0.078 0.000 0.995 26 I CA -0.392 60.934 61.300 0.044 0.000 1.306 26 I CB 0.876 38.906 38.000 0.049 0.000 1.407 26 I HN 0.822 nan 8.210 nan 0.000 0.501 27 N N 3.083 121.797 118.700 0.023 0.000 2.735 27 N HA -0.155 4.587 4.740 0.004 0.000 0.248 27 N C -0.977 174.559 175.510 0.044 0.000 1.083 27 N CA 0.310 53.375 53.050 0.025 0.000 0.703 27 N CB -0.855 37.650 38.487 0.030 0.000 1.005 27 N HN 0.335 nan 8.380 nan 0.000 0.550 28 V N 0.542 120.449 119.914 -0.011 0.000 2.432 28 V HA 0.609 4.731 4.120 0.004 0.000 0.271 28 V C 1.172 177.237 176.094 -0.048 0.000 1.046 28 V CA -0.335 61.935 62.300 -0.049 0.000 0.945 28 V CB 0.957 32.649 31.823 -0.219 0.000 0.992 28 V HN 0.453 nan 8.190 nan 0.000 0.471 29 A N 5.538 128.354 122.820 -0.007 0.000 2.440 29 A HA 0.633 4.955 4.320 0.004 0.000 0.251 29 A C -0.340 177.240 177.584 -0.007 0.000 1.089 29 A CA -0.195 51.837 52.037 -0.008 0.000 0.779 29 A CB 0.469 19.515 19.000 0.076 0.000 1.022 29 A HN 0.736 nan 8.150 nan 0.000 0.492 30 V N 4.353 124.213 119.914 -0.090 0.000 2.577 30 V HA 0.369 4.491 4.120 0.004 0.000 0.303 30 V C -0.629 175.341 176.094 -0.207 0.000 1.042 30 V CA -0.576 61.679 62.300 -0.075 0.000 0.872 30 V CB 1.645 33.406 31.823 -0.103 0.000 0.998 30 V HN 0.963 nan 8.190 nan 0.000 0.423 31 H N 2.906 121.913 119.070 -0.105 0.000 2.505 31 H HA 0.623 5.182 4.556 0.004 0.000 0.338 31 H C -1.094 174.058 175.328 -0.294 0.000 1.057 31 H CA -0.515 55.395 56.048 -0.231 0.000 1.202 31 H CB 2.566 32.211 29.762 -0.194 0.000 1.466 31 H HN 0.415 nan 8.280 nan 0.000 0.499 32 V N 4.855 124.588 119.914 -0.301 0.000 2.483 32 V HA 0.338 4.460 4.120 0.004 0.000 0.295 32 V C -0.489 175.398 176.094 -0.346 0.000 1.035 32 V CA -0.568 61.650 62.300 -0.136 0.000 0.896 32 V CB 0.962 32.845 31.823 0.100 0.000 0.986 32 V HN 0.473 nan 8.190 nan 0.000 0.447 33 F N 2.634 122.661 119.950 0.129 0.000 2.593 33 F HA 0.762 5.291 4.527 0.003 0.000 0.320 33 F C 0.125 176.035 175.800 0.184 0.000 1.060 33 F CA -0.897 57.214 58.000 0.184 0.000 0.940 33 F CB 1.903 40.960 39.000 0.096 0.000 1.268 33 F HN 0.318 nan 8.300 nan 0.000 0.475 34 R N 1.620 122.345 120.500 0.376 0.000 2.575 34 R HA 0.355 4.698 4.340 0.004 0.000 0.293 34 R C -1.082 175.233 176.300 0.024 0.000 0.983 34 R CA -0.900 55.155 56.100 -0.076 0.000 0.887 34 R CB 1.735 31.787 30.300 -0.414 0.000 1.184 34 R HN 0.746 nan 8.270 nan 0.000 0.445 35 K N 3.060 123.311 120.400 -0.249 0.000 2.383 35 K HA 0.240 4.562 4.320 0.004 0.000 0.286 35 K C -0.522 175.890 176.600 -0.313 0.000 1.051 35 K CA -0.034 55.936 56.287 -0.529 0.000 0.974 35 K CB 0.935 32.927 32.500 -0.847 0.000 0.968 35 K HN 0.658 nan 8.250 nan 0.000 0.475 36 A N 3.507 126.185 122.820 -0.236 0.000 2.259 36 A HA 0.429 4.751 4.320 0.004 0.000 0.278 36 A C 1.125 178.615 177.584 -0.157 0.000 1.107 36 A CA 0.352 52.302 52.037 -0.145 0.000 0.828 36 A CB 0.467 19.419 19.000 -0.081 0.000 1.111 36 A HN 0.933 nan 8.150 nan 0.000 0.498 37 A N -0.095 122.662 122.820 -0.105 0.000 2.019 37 A HA -0.117 4.205 4.320 0.004 0.000 0.219 37 A C 1.302 178.828 177.584 -0.097 0.000 1.164 37 A CA 2.046 54.027 52.037 -0.093 0.000 0.644 37 A CB -0.649 18.314 19.000 -0.061 0.000 0.805 37 A HN 0.868 nan 8.150 nan 0.000 0.449 38 D N -1.658 118.685 120.400 -0.095 0.000 2.328 38 D HA 0.025 4.667 4.640 0.004 0.000 0.226 38 D C -0.177 176.045 176.300 -0.130 0.000 1.066 38 D CA 0.585 54.529 54.000 -0.092 0.000 0.861 38 D CB -0.403 40.357 40.800 -0.066 0.000 0.912 38 D HN 0.396 nan 8.370 nan 0.000 0.521 39 D N -0.430 119.857 120.400 -0.189 0.000 3.077 39 D HA -0.154 4.488 4.640 0.004 0.000 0.212 39 D C -0.035 176.056 176.300 -0.348 0.000 1.125 39 D CA 1.404 55.239 54.000 -0.275 0.000 0.970 39 D CB -1.982 38.693 40.800 -0.209 0.000 1.110 39 D HN 0.577 nan 8.370 nan 0.000 0.419 40 T N -2.859 111.536 114.554 -0.265 0.000 2.874 40 T HA 0.436 4.788 4.350 0.004 0.000 0.281 40 T C 0.129 174.664 174.700 -0.276 0.000 0.994 40 T CA -0.592 61.374 62.100 -0.224 0.000 1.015 40 T CB 1.099 69.923 68.868 -0.074 0.000 1.028 40 T HN 0.164 nan 8.240 nan 0.000 0.523 41 W N 1.502 122.768 121.300 -0.057 0.000 2.357 41 W HA 0.375 5.039 4.660 0.006 0.000 0.317 41 W C 0.456 177.039 176.519 0.106 0.000 1.101 41 W CA -0.738 56.588 57.345 -0.032 0.000 1.380 41 W CB 0.347 29.681 29.460 -0.209 0.000 1.266 41 W HN 0.658 nan 8.180 nan 0.000 0.419 42 E N 4.580 125.008 120.200 0.380 0.000 2.283 42 E HA 0.187 4.539 4.350 0.004 0.000 0.278 42 E C -2.112 174.763 176.600 0.459 0.000 1.027 42 E CA -2.019 54.581 56.400 0.333 0.000 0.843 42 E CB 0.778 30.593 29.700 0.193 0.000 1.062 42 E HN -0.037 nan 8.360 nan 0.000 0.401 43 P HA -0.081 nan 4.420 nan 0.000 0.264 43 P C -0.792 176.585 177.300 0.129 0.000 1.193 43 P CA 0.473 63.654 63.100 0.134 0.000 0.763 43 P CB 0.303 32.059 31.700 0.094 0.000 0.810 44 F N 3.496 123.381 119.950 -0.108 0.000 2.549 44 F HA 0.586 5.113 4.527 0.000 0.000 0.275 44 F C 0.174 175.937 175.800 -0.062 0.000 0.990 44 F CA 0.562 58.556 58.000 -0.011 0.000 1.274 44 F CB 0.434 39.503 39.000 0.114 0.000 1.064 44 F HN 0.386 nan 8.300 nan 0.000 0.715 45 A N -0.324 122.409 122.820 -0.144 0.000 2.597 45 A HA 0.629 4.951 4.320 0.004 0.000 0.292 45 A C -1.145 176.304 177.584 -0.225 0.000 1.057 45 A CA 0.035 51.933 52.037 -0.232 0.000 0.674 45 A CB 0.513 19.378 19.000 -0.225 0.000 1.278 45 A HN 0.518 nan 8.150 nan 0.000 0.416 46 S N -0.604 114.946 115.700 -0.249 0.000 2.596 46 S HA 0.989 5.461 4.470 0.004 0.000 0.270 46 S C -0.152 174.289 174.600 -0.266 0.000 1.155 46 S CA 0.033 58.027 58.200 -0.343 0.000 0.827 46 S CB 1.285 64.142 63.200 -0.571 0.000 1.130 46 S HN 2.684 nan 8.310 nan 0.000 0.467 47 G N 0.242 108.878 108.800 -0.275 0.000 2.427 47 G HA2 0.655 4.617 3.960 0.004 0.000 0.306 47 G HA3 0.655 4.617 3.960 0.004 0.000 0.306 47 G C -2.203 172.601 174.900 -0.160 0.000 1.280 47 G CA -0.589 44.400 45.100 -0.184 0.000 0.837 47 G HN 1.103 nan 8.290 nan 0.000 0.482 48 K N -1.284 119.051 120.400 -0.108 0.000 2.512 48 K HA 0.725 5.047 4.320 0.004 0.000 0.263 48 K C -0.211 176.347 176.600 -0.072 0.000 0.966 48 K CA -0.586 55.650 56.287 -0.086 0.000 0.851 48 K CB 1.788 34.252 32.500 -0.060 0.000 1.395 48 K HN 0.839 nan 8.250 nan 0.000 0.440 49 T N -0.571 113.938 114.554 -0.075 0.000 2.926 49 T HA 0.156 4.508 4.350 0.004 0.000 0.307 49 T C 0.669 175.346 174.700 -0.038 0.000 1.059 49 T CA -0.282 61.775 62.100 -0.072 0.000 1.122 49 T CB 0.758 69.566 68.868 -0.100 0.000 0.972 49 T HN 0.725 nan 8.240 nan 0.000 0.545 50 S N 1.790 117.477 115.700 -0.021 0.000 2.646 50 S HA 0.257 4.729 4.470 0.004 0.000 0.273 50 S C 1.139 175.738 174.600 -0.001 0.000 1.168 50 S CA -0.864 57.335 58.200 -0.001 0.000 1.013 50 S CB 0.425 63.639 63.200 0.023 0.000 1.098 50 S HN 0.741 nan 8.310 nan 0.000 0.544 51 E N 0.834 121.037 120.200 0.005 0.000 2.333 51 E HA -0.081 4.271 4.350 0.004 0.000 0.198 51 E C 1.976 178.581 176.600 0.007 0.000 1.007 51 E CA 1.272 57.676 56.400 0.007 0.000 0.845 51 E CB -0.452 29.253 29.700 0.007 0.000 0.766 51 E HN 0.759 nan 8.360 nan 0.000 0.507 52 S N -0.800 114.907 115.700 0.011 0.000 2.593 52 S HA 0.183 4.655 4.470 0.004 0.000 0.217 52 S C 1.579 176.177 174.600 -0.004 0.000 0.966 52 S CA 0.556 58.763 58.200 0.012 0.000 0.914 52 S CB 0.194 63.414 63.200 0.033 0.000 0.776 52 S HN 0.274 nan 8.310 nan 0.000 0.523 53 G N 0.608 109.395 108.800 -0.022 0.000 2.155 53 G HA2 -0.248 3.714 3.960 0.004 0.000 0.257 53 G HA3 -0.248 3.714 3.960 0.004 0.000 0.257 53 G C -0.282 174.572 174.900 -0.076 0.000 0.983 53 G CA 0.371 45.436 45.100 -0.059 0.000 0.676 53 G HN 0.639 nan 8.290 nan 0.000 0.528 54 E N -0.892 119.275 120.200 -0.055 0.000 2.202 54 E HA 0.686 5.038 4.350 0.004 0.000 0.272 54 E C -0.796 175.722 176.600 -0.137 0.000 0.951 54 E CA -1.062 55.266 56.400 -0.121 0.000 0.813 54 E CB 2.207 31.869 29.700 -0.063 0.000 1.151 54 E HN 0.196 nan 8.360 nan 0.000 0.398 55 L N 3.118 124.180 121.223 -0.268 0.000 2.372 55 L HA 0.325 4.667 4.340 0.004 0.000 0.273 55 L C -1.346 175.321 176.870 -0.339 0.000 0.989 55 L CA -0.322 54.395 54.840 -0.206 0.000 0.841 55 L CB 0.764 42.729 42.059 -0.157 0.000 1.225 55 L HN 0.563 nan 8.230 nan 0.000 0.414 56 H N 3.162 122.196 119.070 -0.060 0.000 2.651 56 H HA 0.588 5.135 4.556 -0.014 0.000 0.353 56 H C 0.703 175.991 175.328 -0.066 0.000 1.178 56 H CA -0.069 55.945 56.048 -0.057 0.000 1.224 56 H CB 2.053 31.789 29.762 -0.045 0.000 1.702 56 H HN 0.783 nan 8.280 nan 0.000 0.550 57 G N 0.834 109.673 108.800 0.065 0.000 2.143 57 G HA2 -0.267 3.695 3.960 0.004 0.000 0.248 57 G HA3 -0.267 3.695 3.960 0.004 0.000 0.248 57 G C 1.089 175.958 174.900 -0.052 0.000 0.991 57 G CA 0.578 45.679 45.100 0.003 0.000 0.689 57 G HN 0.531 nan 8.290 nan 0.000 0.522 58 L N -0.960 120.215 121.223 -0.079 0.000 2.083 58 L HA 0.175 4.518 4.340 0.004 0.000 0.209 58 L C 1.754 178.543 176.870 -0.135 0.000 1.083 58 L CA 2.041 56.812 54.840 -0.115 0.000 0.752 58 L CB -0.111 41.877 42.059 -0.119 0.000 0.899 58 L HN 0.473 nan 8.230 nan 0.000 0.433 59 T N -2.400 112.087 114.554 -0.112 0.000 2.671 59 T HA 0.430 4.782 4.350 0.004 0.000 0.300 59 T C -0.960 173.726 174.700 -0.022 0.000 1.238 59 T CA -0.195 61.854 62.100 -0.085 0.000 1.020 59 T CB 1.658 70.521 68.868 -0.008 0.000 1.503 59 T HN 0.157 nan 8.240 nan 0.000 0.497 60 T N -0.826 113.757 114.554 0.047 0.000 2.924 60 T HA 0.545 4.897 4.350 0.004 0.000 0.291 60 T C 0.936 175.735 174.700 0.166 0.000 1.045 60 T CA -0.645 61.501 62.100 0.077 0.000 1.015 60 T CB 1.675 70.577 68.868 0.056 0.000 1.103 60 T HN 0.650 nan 8.240 nan 0.000 0.496 61 E N 0.608 120.897 120.200 0.149 0.000 2.086 61 E HA -0.246 4.107 4.350 0.004 0.000 0.200 61 E C 1.843 178.551 176.600 0.180 0.000 1.012 61 E CA 1.853 58.360 56.400 0.178 0.000 0.812 61 E CB -0.041 29.730 29.700 0.118 0.000 0.743 61 E HN 0.787 nan 8.360 nan 0.000 0.453 62 E N 0.238 120.520 120.200 0.135 0.000 2.077 62 E HA -0.212 4.140 4.350 0.004 0.000 0.193 62 E C 2.103 178.801 176.600 0.163 0.000 0.989 62 E CA 0.945 57.417 56.400 0.120 0.000 0.800 62 E CB 0.036 29.785 29.700 0.082 0.000 0.746 62 E HN 0.235 nan 8.360 nan 0.000 0.452 63 E N -0.255 120.065 120.200 0.200 0.000 2.216 63 E HA -0.121 4.231 4.350 0.004 0.000 0.192 63 E C 0.248 177.140 176.600 0.488 0.000 0.988 63 E CA 0.032 56.590 56.400 0.264 0.000 0.834 63 E CB 0.115 29.917 29.700 0.171 0.000 0.772 63 E HN 0.042 nan 8.360 nan 0.000 0.479 64 F N 3.386 123.501 119.950 0.275 0.000 2.659 64 F HA 0.139 4.668 4.527 0.005 0.000 0.360 64 F C 0.113 176.000 175.800 0.146 0.000 1.218 64 F CA -1.207 56.929 58.000 0.228 0.000 1.317 64 F CB -0.563 38.507 39.000 0.117 0.000 1.697 64 F HN -0.205 nan 8.300 nan 0.000 0.637 65 V N 0.356 120.371 119.914 0.167 0.000 3.489 65 V HA 0.276 4.398 4.120 0.004 0.000 0.297 65 V C 0.812 176.870 176.094 -0.060 0.000 1.071 65 V CA -1.029 61.294 62.300 0.040 0.000 1.074 65 V CB 0.532 32.410 31.823 0.092 0.000 1.188 65 V HN 0.420 nan 8.190 nan 0.000 0.458 66 E N 0.620 120.789 120.200 -0.052 0.000 2.437 66 E HA 0.445 4.797 4.350 0.004 0.000 0.263 66 E C 0.067 176.640 176.600 -0.045 0.000 1.030 66 E CA 1.209 57.576 56.400 -0.054 0.000 0.934 66 E CB 0.660 30.338 29.700 -0.037 0.000 0.943 66 E HN 1.312 nan 8.360 nan 0.000 0.444 67 G N 2.408 111.176 108.800 -0.054 0.000 2.313 67 G HA2 0.232 4.194 3.960 0.004 0.000 0.296 67 G HA3 0.232 4.194 3.960 0.004 0.000 0.296 67 G C -1.241 173.517 174.900 -0.236 0.000 1.356 67 G CA -0.776 44.187 45.100 -0.229 0.000 0.833 67 G HN 0.463 nan 8.290 nan 0.000 0.552 68 I N 0.989 121.347 120.570 -0.353 0.000 2.312 68 I HA 0.423 4.595 4.170 0.004 0.000 0.290 68 I C -0.850 175.078 176.117 -0.315 0.000 1.008 68 I CA -0.576 60.586 61.300 -0.230 0.000 1.226 68 I CB 1.015 38.940 38.000 -0.124 0.000 1.371 68 I HN 0.358 nan 8.210 nan 0.000 0.468 69 Y N 5.072 125.187 120.300 -0.308 0.000 2.446 69 Y HA 0.499 5.054 4.550 0.008 0.000 0.338 69 Y C 0.063 175.757 175.900 -0.343 0.000 1.055 69 Y CA -0.820 57.071 58.100 -0.347 0.000 1.101 69 Y CB 1.797 39.834 38.460 -0.705 0.000 1.221 69 Y HN 0.397 nan 8.280 nan 0.000 0.460 70 K N 1.801 122.142 120.400 -0.098 0.000 2.463 70 K HA 0.661 4.983 4.320 0.004 0.000 0.255 70 K C -2.074 174.532 176.600 0.011 0.000 0.942 70 K CA -0.578 55.566 56.287 -0.238 0.000 0.814 70 K CB 1.259 33.221 32.500 -0.897 0.000 1.122 70 K HN 0.529 nan 8.250 nan 0.000 0.425 71 V N 4.566 124.530 119.914 0.083 0.000 2.318 71 V HA 0.201 4.323 4.120 0.004 0.000 0.271 71 V C -0.253 175.865 176.094 0.039 0.000 1.030 71 V CA -0.589 61.771 62.300 0.102 0.000 0.844 71 V CB 0.996 32.916 31.823 0.161 0.000 1.015 71 V HN 0.803 nan 8.190 nan 0.000 0.460 72 E N 5.984 126.209 120.200 0.042 0.000 2.134 72 E HA 0.487 4.839 4.350 0.004 0.000 0.278 72 E C -1.099 175.493 176.600 -0.012 0.000 0.959 72 E CA -0.598 55.778 56.400 -0.040 0.000 0.783 72 E CB 1.146 30.796 29.700 -0.084 0.000 1.095 72 E HN 0.653 nan 8.360 nan 0.000 0.399 73 I N 4.015 124.556 120.570 -0.047 0.000 2.339 73 I HA 0.147 4.319 4.170 0.004 0.000 0.290 73 I C -0.428 175.682 176.117 -0.012 0.000 0.994 73 I CA -0.808 60.461 61.300 -0.053 0.000 1.191 73 I CB 1.412 39.340 38.000 -0.120 0.000 1.343 73 I HN 0.421 nan 8.210 nan 0.000 0.458 74 D N 5.070 125.485 120.400 0.024 0.000 2.619 74 D HA 0.034 4.676 4.640 0.004 0.000 0.224 74 D C 1.623 177.966 176.300 0.071 0.000 1.133 74 D CA 0.073 54.122 54.000 0.082 0.000 1.017 74 D CB 0.612 41.476 40.800 0.106 0.000 1.077 74 D HN 0.636 nan 8.370 nan 0.000 0.503 75 T N -1.859 112.735 114.554 0.067 0.000 2.821 75 T HA -0.181 4.171 4.350 0.004 0.000 0.267 75 T C 1.761 176.611 174.700 0.250 0.000 1.046 75 T CA 0.688 62.842 62.100 0.091 0.000 1.139 75 T CB 0.217 69.159 68.868 0.123 0.000 0.871 75 T HN 0.188 nan 8.240 nan 0.000 0.454 76 K N 0.986 121.525 120.400 0.232 0.000 2.026 76 K HA -0.067 4.255 4.320 0.004 0.000 0.208 76 K C 2.588 179.303 176.600 0.192 0.000 1.048 76 K CA 1.453 57.882 56.287 0.236 0.000 0.929 76 K CB -0.358 32.216 32.500 0.123 0.000 0.713 76 K HN 0.321 nan 8.250 nan 0.000 0.439 77 S N 0.012 115.794 115.700 0.136 0.000 2.382 77 S HA -0.178 4.294 4.470 0.004 0.000 0.228 77 S C 1.554 176.203 174.600 0.082 0.000 1.027 77 S CA 1.305 59.563 58.200 0.096 0.000 0.991 77 S CB -0.450 62.801 63.200 0.084 0.000 0.823 77 S HN 0.440 nan 8.310 nan 0.000 0.469 78 Y N 0.661 120.924 120.300 -0.061 0.000 2.114 78 Y HA -0.197 4.359 4.550 0.011 0.000 0.284 78 Y C 1.902 177.700 175.900 -0.170 0.000 1.143 78 Y CA 1.471 59.459 58.100 -0.188 0.000 1.135 78 Y CB -0.566 37.668 38.460 -0.378 0.000 0.980 78 Y HN 0.286 nan 8.280 nan 0.000 0.499 79 W N 0.761 122.074 121.300 0.021 0.000 2.388 79 W HA -0.105 4.558 4.660 0.005 0.000 0.294 79 W C 2.443 178.915 176.519 -0.079 0.000 1.212 79 W CA 1.175 58.491 57.345 -0.049 0.000 1.271 79 W CB -0.189 29.324 29.460 0.089 0.000 1.126 79 W HN -0.103 nan 8.180 nan 0.000 0.535 80 K N 0.086 120.606 120.400 0.201 0.000 2.152 80 K HA -0.175 4.147 4.320 0.004 0.000 0.206 80 K C 2.124 178.751 176.600 0.045 0.000 1.048 80 K CA 1.413 57.768 56.287 0.113 0.000 0.933 80 K CB -0.414 32.136 32.500 0.083 0.000 0.721 80 K HN 0.130 nan 8.250 nan 0.000 0.447 81 A N 0.389 123.193 122.820 -0.027 0.000 2.066 81 A HA -0.061 4.261 4.320 0.004 0.000 0.218 81 A C 1.467 179.003 177.584 -0.079 0.000 1.157 81 A CA 0.996 52.989 52.037 -0.072 0.000 0.670 81 A CB -0.063 18.867 19.000 -0.116 0.000 0.804 81 A HN 0.091 nan 8.150 nan 0.000 0.453 82 L N -0.945 120.233 121.223 -0.075 0.000 2.592 82 L HA 0.309 4.651 4.340 0.004 0.000 0.227 82 L C 1.520 178.431 176.870 0.068 0.000 1.127 82 L CA 0.591 55.428 54.840 -0.006 0.000 0.884 82 L CB -1.051 41.008 42.059 0.001 0.000 1.065 82 L HN 0.530 nan 8.230 nan 0.000 0.457 83 G N 0.259 109.099 108.800 0.067 0.000 2.160 83 G HA2 -0.268 3.694 3.960 0.004 0.000 0.244 83 G HA3 -0.268 3.694 3.960 0.004 0.000 0.244 83 G C 0.153 175.101 174.900 0.080 0.000 1.022 83 G CA 0.045 45.183 45.100 0.063 0.000 0.741 83 G HN 0.316 nan 8.290 nan 0.000 0.508 84 I N 1.061 121.705 120.570 0.123 0.000 2.406 84 I HA 0.364 4.536 4.170 0.004 0.000 0.290 84 I C 0.249 176.426 176.117 0.100 0.000 0.999 84 I CA -0.695 60.663 61.300 0.096 0.000 1.124 84 I CB 2.053 40.100 38.000 0.078 0.000 1.289 84 I HN 0.038 nan 8.210 nan 0.000 0.441 85 S N 8.108 123.843 115.700 0.057 0.000 2.411 85 S HA 0.328 4.800 4.470 0.004 0.000 0.304 85 S C -2.045 172.546 174.600 -0.016 0.000 1.098 85 S CA -0.949 57.275 58.200 0.040 0.000 1.068 85 S CB 0.118 63.344 63.200 0.043 0.000 1.032 85 S HN 0.447 nan 8.310 nan 0.000 0.511 86 P HA 0.371 nan 4.420 nan 0.000 0.284 86 P C 0.522 177.614 177.300 -0.347 0.000 1.287 86 P CA -0.790 62.168 63.100 -0.237 0.000 0.824 86 P CB 0.781 32.422 31.700 -0.099 0.000 1.180 87 F N 0.136 119.621 119.950 -0.775 0.000 2.147 87 F HA 0.054 4.582 4.527 0.002 0.000 0.291 87 F C 1.042 176.539 175.800 -0.505 0.000 1.093 87 F CA 1.026 58.513 58.000 -0.855 0.000 1.263 87 F CB -0.726 37.526 39.000 -1.246 0.000 1.036 87 F HN 0.275 nan 8.300 nan 0.000 0.481 88 H N 0.351 119.363 119.070 -0.097 0.000 2.551 88 H HA 0.158 4.718 4.556 0.006 0.000 0.358 88 H C 1.269 176.507 175.328 -0.149 0.000 1.151 88 H CA -0.093 55.894 56.048 -0.101 0.000 1.374 88 H CB 0.639 30.510 29.762 0.182 0.000 1.473 88 H HN 0.051 nan 8.280 nan 0.000 0.574 89 E N 1.251 121.367 120.200 -0.140 0.000 2.072 89 E HA -0.060 4.292 4.350 0.004 0.000 0.190 89 E C 0.305 176.831 176.600 -0.123 0.000 0.982 89 E CA 1.190 57.453 56.400 -0.229 0.000 0.803 89 E CB 0.144 29.563 29.700 -0.468 0.000 0.755 89 E HN 0.768 nan 8.360 nan 0.000 0.453 90 H N -3.210 115.888 119.070 0.048 0.000 2.917 90 H HA 0.650 5.207 4.556 0.003 0.000 0.299 90 H C -1.338 173.916 175.328 -0.122 0.000 1.418 90 H CA -0.858 55.174 56.048 -0.026 0.000 1.138 90 H CB 0.930 30.672 29.762 -0.033 0.000 1.830 90 H HN -0.023 nan 8.280 nan 0.000 0.514 91 A N 1.058 123.828 122.820 -0.084 0.000 2.318 91 A HA 0.477 4.799 4.320 0.004 0.000 0.324 91 A C -0.511 177.035 177.584 -0.063 0.000 1.170 91 A CA -0.663 51.161 52.037 -0.355 0.000 0.810 91 A CB 1.017 19.446 19.000 -0.952 0.000 1.198 91 A HN 0.629 nan 8.150 nan 0.000 0.484 92 E N 1.029 121.258 120.200 0.049 0.000 2.187 92 E HA 0.533 4.885 4.350 0.004 0.000 0.268 92 E C -1.385 175.258 176.600 0.072 0.000 0.896 92 E CA -0.678 55.740 56.400 0.029 0.000 0.766 92 E CB 2.335 32.051 29.700 0.027 0.000 1.142 92 E HN 0.366 nan 8.360 nan 0.000 0.408 93 V N 3.601 123.563 119.914 0.079 0.000 2.407 93 V HA 0.327 4.449 4.120 0.004 0.000 0.291 93 V C -0.556 175.693 176.094 0.258 0.000 1.018 93 V CA -0.790 61.610 62.300 0.168 0.000 0.842 93 V CB 1.541 33.461 31.823 0.161 0.000 0.996 93 V HN 0.397 nan 8.190 nan 0.000 0.426 94 V N 6.451 126.523 119.914 0.263 0.000 2.540 94 V HA 0.764 4.886 4.120 0.004 0.000 0.302 94 V C -0.630 175.681 176.094 0.360 0.000 1.035 94 V CA -0.576 61.854 62.300 0.217 0.000 0.873 94 V CB 1.405 33.312 31.823 0.140 0.000 0.992 94 V HN 0.836 nan 8.190 nan 0.000 0.428 95 F N 0.700 120.727 119.950 0.128 0.000 2.665 95 F HA 0.669 5.203 4.527 0.012 0.000 0.308 95 F C -0.396 175.470 175.800 0.111 0.000 1.112 95 F CA -0.912 57.149 58.000 0.102 0.000 0.972 95 F CB 1.032 40.073 39.000 0.068 0.000 1.295 95 F HN 0.251 nan 8.300 nan 0.000 0.440 96 T N 2.443 117.112 114.554 0.190 0.000 2.851 96 T HA 0.653 5.006 4.350 0.004 0.000 0.298 96 T C -0.026 174.777 174.700 0.172 0.000 0.977 96 T CA 0.247 62.409 62.100 0.102 0.000 1.126 96 T CB 0.778 69.700 68.868 0.089 0.000 0.916 96 T HN 0.930 nan 8.240 nan 0.000 0.529 97 A N 3.579 126.423 122.820 0.040 0.000 2.374 97 A HA 0.690 5.012 4.320 0.004 0.000 0.317 97 A C 0.588 178.127 177.584 -0.074 0.000 1.094 97 A CA -0.885 51.094 52.037 -0.096 0.000 0.765 97 A CB 0.563 19.198 19.000 -0.609 0.000 1.268 97 A HN 0.816 nan 8.150 nan 0.000 0.438 98 N N 0.569 119.305 118.700 0.061 0.000 2.741 98 N HA -0.172 4.570 4.740 0.004 0.000 0.251 98 N C 0.208 175.727 175.510 0.016 0.000 1.112 98 N CA 1.337 54.395 53.050 0.014 0.000 0.750 98 N CB -0.801 37.590 38.487 -0.160 0.000 1.119 98 N HN 0.928 nan 8.380 nan 0.000 0.561 99 D N -1.142 119.285 120.400 0.045 0.000 2.355 99 D HA 0.051 4.693 4.640 0.004 0.000 0.218 99 D C 0.349 176.668 176.300 0.031 0.000 1.004 99 D CA 0.346 54.363 54.000 0.028 0.000 0.880 99 D CB -0.063 40.755 40.800 0.031 0.000 0.911 99 D HN 0.114 nan 8.370 nan 0.000 0.528 100 S N -0.206 115.518 115.700 0.041 0.000 2.624 100 S HA 0.570 5.042 4.470 0.004 0.000 0.246 100 S C 0.524 175.139 174.600 0.025 0.000 1.072 100 S CA -0.148 58.070 58.200 0.030 0.000 1.045 100 S CB 0.813 64.031 63.200 0.031 0.000 0.851 100 S HN 0.737 nan 8.310 nan 0.000 0.480 101 G N 2.778 111.592 108.800 0.024 0.000 2.603 101 G HA2 -0.073 3.889 3.960 0.004 0.000 0.686 101 G HA3 -0.073 3.889 3.960 0.004 0.000 0.686 101 G C -3.481 171.438 174.900 0.031 0.000 1.286 101 G CA -1.363 43.750 45.100 0.022 0.000 0.871 101 G HN 0.079 nan 8.290 nan 0.000 0.568 102 P HA 0.363 nan 4.420 nan 0.000 0.267 102 P C -0.211 177.117 177.300 0.047 0.000 1.205 102 P CA 0.201 63.336 63.100 0.057 0.000 0.765 102 P CB 0.666 32.404 31.700 0.063 0.000 0.828 103 R N 2.635 123.181 120.500 0.077 0.000 2.888 103 R HA 0.511 4.853 4.340 0.004 0.000 0.264 103 R C 0.237 176.499 176.300 -0.065 0.000 1.045 103 R CA -1.018 55.024 56.100 -0.097 0.000 0.962 103 R CB 1.775 31.859 30.300 -0.362 0.000 1.210 103 R HN 0.462 nan 8.270 nan 0.000 0.479 104 R N 1.121 121.502 120.500 -0.198 0.000 2.346 104 R HA 0.402 4.744 4.340 0.004 0.000 0.311 104 R C -0.870 175.263 176.300 -0.278 0.000 0.983 104 R CA -0.464 55.588 56.100 -0.079 0.000 0.880 104 R CB 1.071 31.352 30.300 -0.032 0.000 1.100 104 R HN 0.438 nan 8.270 nan 0.000 0.453 105 Y N 0.469 120.803 120.300 0.057 0.000 2.341 105 Y HA 0.279 4.829 4.550 0.000 0.000 0.338 105 Y C 0.244 176.106 175.900 -0.063 0.000 0.965 105 Y CA -0.631 57.462 58.100 -0.011 0.000 1.108 105 Y CB 2.386 40.860 38.460 0.024 0.000 1.180 105 Y HN 0.396 nan 8.280 nan 0.000 0.458 106 T N 5.261 119.830 114.554 0.025 0.000 2.770 106 T HA 0.467 4.819 4.350 0.004 0.000 0.283 106 T C -0.435 174.235 174.700 -0.050 0.000 0.988 106 T CA -0.538 61.547 62.100 -0.024 0.000 0.957 106 T CB 0.408 69.253 68.868 -0.038 0.000 0.930 106 T HN 0.267 nan 8.240 nan 0.000 0.443 107 I N 3.518 124.047 120.570 -0.069 0.000 2.306 107 I HA 0.502 4.675 4.170 0.004 0.000 0.288 107 I C 0.540 176.617 176.117 -0.066 0.000 1.036 107 I CA -0.892 60.358 61.300 -0.083 0.000 1.221 107 I CB 0.216 38.168 38.000 -0.080 0.000 1.385 107 I HN 0.640 nan 8.210 nan 0.000 0.472 108 A N 5.635 128.425 122.820 -0.051 0.000 2.312 108 A HA 0.927 5.249 4.320 0.004 0.000 0.328 108 A C -0.238 177.333 177.584 -0.022 0.000 1.158 108 A CA -0.453 51.560 52.037 -0.041 0.000 0.821 108 A CB 1.333 20.316 19.000 -0.029 0.000 1.170 108 A HN 0.807 nan 8.150 nan 0.000 0.490 109 A N 1.180 123.983 122.820 -0.028 0.000 2.449 109 A HA 0.672 4.994 4.320 0.004 0.000 0.302 109 A C -1.428 176.159 177.584 0.004 0.000 1.048 109 A CA -0.408 51.628 52.037 -0.002 0.000 0.708 109 A CB 1.296 20.266 19.000 -0.049 0.000 1.274 109 A HN 1.602 nan 8.150 nan 0.000 0.410 110 L N 2.837 124.100 121.223 0.067 0.000 2.325 110 L HA 0.711 5.053 4.340 0.004 0.000 0.281 110 L C -1.379 175.591 176.870 0.166 0.000 1.004 110 L CA -0.247 54.645 54.840 0.086 0.000 0.823 110 L CB 1.035 43.143 42.059 0.083 0.000 1.236 110 L HN 0.619 nan 8.230 nan 0.000 0.415 111 L N 4.356 125.692 121.223 0.188 0.000 2.329 111 L HA 0.709 5.052 4.340 0.004 0.000 0.279 111 L C -0.151 177.055 176.870 0.561 0.000 1.014 111 L CA -0.395 54.668 54.840 0.373 0.000 0.814 111 L CB 1.811 44.043 42.059 0.289 0.000 1.257 111 L HN 0.627 nan 8.230 nan 0.000 0.424 112 S N 1.906 117.916 115.700 0.517 0.000 2.632 112 S HA 0.451 4.923 4.470 0.004 0.000 0.289 112 S C -2.095 172.495 174.600 -0.017 0.000 1.115 112 S CA -1.022 57.347 58.200 0.281 0.000 0.889 112 S CB 2.388 65.683 63.200 0.159 0.000 1.116 112 S HN 0.357 nan 8.310 nan 0.000 0.486 113 P HA -0.043 nan 4.420 nan 0.000 0.218 113 P C -0.014 177.212 177.300 -0.124 0.000 1.148 113 P CA 1.344 64.022 63.100 -0.703 0.000 0.822 113 P CB 0.058 31.439 31.700 -0.531 0.000 0.784 114 Y N -2.045 118.218 120.300 -0.061 0.000 2.660 114 Y HA 0.479 5.030 4.550 0.002 0.000 0.254 114 Y C 0.519 176.511 175.900 0.154 0.000 1.176 114 Y CA -0.147 57.968 58.100 0.025 0.000 1.195 114 Y CB 0.574 38.956 38.460 -0.131 0.000 1.190 114 Y HN -0.201 nan 8.280 nan 0.000 0.535 115 S N 0.177 116.084 115.700 0.344 0.000 2.543 115 S HA 0.635 5.107 4.470 0.004 0.000 0.274 115 S C -1.809 172.938 174.600 0.245 0.000 1.149 115 S CA -0.520 57.813 58.200 0.221 0.000 0.866 115 S CB 0.704 63.970 63.200 0.109 0.000 1.111 115 S HN 0.202 nan 8.310 nan 0.000 0.457 116 Y N 0.319 120.648 120.300 0.049 0.000 2.597 116 Y HA 0.841 5.391 4.550 -0.000 0.000 0.340 116 Y C -0.628 175.279 175.900 0.011 0.000 1.097 116 Y CA -0.831 57.291 58.100 0.038 0.000 1.037 116 Y CB 0.997 39.464 38.460 0.012 0.000 1.305 116 Y HN 0.652 nan 8.280 nan 0.000 0.463 117 S N 0.762 116.579 115.700 0.196 0.000 2.568 117 S HA 0.840 5.312 4.470 0.004 0.000 0.293 117 S C -1.080 173.630 174.600 0.184 0.000 1.089 117 S CA -0.494 57.776 58.200 0.117 0.000 0.945 117 S CB 2.024 65.255 63.200 0.053 0.000 1.077 117 S HN 1.114 nan 8.310 nan 0.000 0.485 118 T N 1.173 115.808 114.554 0.134 0.000 2.912 118 T HA 0.759 5.111 4.350 0.004 0.000 0.299 118 T C -1.170 173.557 174.700 0.046 0.000 1.052 118 T CA -0.292 61.866 62.100 0.096 0.000 0.996 118 T CB 1.505 70.449 68.868 0.125 0.000 1.070 118 T HN 1.202 nan 8.240 nan 0.000 0.465 119 T N 1.028 115.591 114.554 0.015 0.000 2.893 119 T HA 0.831 5.183 4.350 0.004 0.000 0.293 119 T C -0.550 174.131 174.700 -0.032 0.000 1.027 119 T CA -0.874 61.223 62.100 -0.004 0.000 0.988 119 T CB 1.647 70.514 68.868 -0.002 0.000 1.043 119 T HN 0.849 nan 8.240 nan 0.000 0.461 120 A N 2.203 124.996 122.820 -0.044 0.000 2.317 120 A HA 0.752 5.075 4.320 0.004 0.000 0.327 120 A C -0.430 177.125 177.584 -0.048 0.000 1.178 120 A CA -0.804 51.190 52.037 -0.071 0.000 0.817 120 A CB 1.057 19.991 19.000 -0.110 0.000 1.189 120 A HN 0.897 nan 8.150 nan 0.000 0.489 121 V N 3.409 123.292 119.914 -0.052 0.000 2.357 121 V HA 0.417 4.540 4.120 0.004 0.000 0.284 121 V C -0.450 175.587 176.094 -0.094 0.000 1.018 121 V CA -0.422 61.844 62.300 -0.057 0.000 0.841 121 V CB 1.303 33.098 31.823 -0.045 0.000 0.991 121 V HN 0.626 nan 8.190 nan 0.000 0.437 122 V N 4.548 124.387 119.914 -0.125 0.000 2.409 122 V HA 0.685 4.807 4.120 0.004 0.000 0.291 122 V C 0.247 176.224 176.094 -0.197 0.000 1.020 122 V CA -0.350 61.798 62.300 -0.253 0.000 0.848 122 V CB 1.947 33.616 31.823 -0.256 0.000 0.990 122 V HN 0.996 nan 8.190 nan 0.000 0.430 123 T N 0.667 115.089 114.554 -0.220 0.000 2.907 123 T HA 0.541 4.894 4.350 0.004 0.000 0.292 123 T C -0.673 173.947 174.700 -0.133 0.000 1.043 123 T CA -0.822 61.198 62.100 -0.134 0.000 1.003 123 T CB 2.093 70.909 68.868 -0.087 0.000 1.084 123 T HN 0.452 nan 8.240 nan 0.000 0.483 124 N N 3.050 121.701 118.700 -0.082 0.000 2.476 124 N HA 0.454 5.196 4.740 0.004 0.000 0.257 124 N C -2.040 173.449 175.510 -0.035 0.000 0.970 124 N CA -1.531 51.484 53.050 -0.059 0.000 0.938 124 N CB 0.699 39.160 38.487 -0.043 0.000 1.144 124 N HN 0.647 nan 8.380 nan 0.000 0.500 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 125 P CB 0.000 31.702 31.700 0.004 0.000 0.726