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 3cn0_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 0.000 177.333 177.300 0.056 0.000 1.155 11 P CA 0.000 63.169 63.100 0.114 0.000 0.800 11 P CB 0.000 31.887 31.700 0.312 0.000 0.726 12 L N 1.498 122.642 121.223 -0.133 0.000 2.441 12 L HA 0.765 5.106 4.340 0.001 0.000 0.270 12 L C -1.082 175.702 176.870 -0.143 0.000 0.973 12 L CA -0.362 54.372 54.840 -0.177 0.000 0.842 12 L CB 2.136 43.907 42.059 -0.481 0.000 1.239 12 L HN 0.049 nan 8.230 nan 0.000 0.406 13 M N 5.250 124.778 119.600 -0.120 0.000 2.518 13 M HA 0.656 5.137 4.480 0.001 0.000 0.300 13 M C -1.904 174.292 176.300 -0.172 0.000 1.175 13 M CA -0.632 54.542 55.300 -0.210 0.000 0.890 13 M CB 2.279 34.714 32.600 -0.276 0.000 1.710 13 M HN 0.352 nan 8.290 nan 0.000 0.453 14 V N 3.968 123.760 119.914 -0.203 0.000 2.540 14 V HA 0.537 4.658 4.120 0.001 0.000 0.302 14 V C -0.745 175.253 176.094 -0.161 0.000 1.035 14 V CA -0.817 61.394 62.300 -0.148 0.000 0.873 14 V CB 2.064 33.815 31.823 -0.120 0.000 0.992 14 V HN 0.860 nan 8.190 nan 0.000 0.428 15 K N 3.473 123.799 120.400 -0.124 0.000 2.345 15 K HA 0.825 5.146 4.320 0.001 0.000 0.255 15 K C -1.734 174.806 176.600 -0.100 0.000 0.934 15 K CA -0.450 55.773 56.287 -0.107 0.000 0.801 15 K CB 2.087 34.538 32.500 -0.082 0.000 1.137 15 K HN 0.479 nan 8.250 nan 0.000 0.424 16 V N 5.509 125.354 119.914 -0.115 0.000 2.638 16 V HA 0.475 4.596 4.120 0.001 0.000 0.306 16 V C -0.710 175.302 176.094 -0.137 0.000 1.052 16 V CA -0.880 61.333 62.300 -0.146 0.000 0.885 16 V CB 1.503 33.189 31.823 -0.228 0.000 0.999 16 V HN 0.713 nan 8.190 nan 0.000 0.424 17 L N 2.978 124.142 121.223 -0.098 0.000 2.333 17 L HA 0.671 5.012 4.340 0.001 0.000 0.269 17 L C -0.771 176.076 176.870 -0.039 0.000 1.010 17 L CA -0.575 54.233 54.840 -0.054 0.000 0.818 17 L CB 2.253 44.309 42.059 -0.005 0.000 1.306 17 L HN 0.587 nan 8.230 nan 0.000 0.430 18 D N 1.024 121.432 120.400 0.012 0.000 2.349 18 D HA 0.357 4.998 4.640 0.001 0.000 0.232 18 D C 0.322 176.731 176.300 0.182 0.000 1.071 18 D CA -0.350 53.721 54.000 0.119 0.000 0.832 18 D CB 2.258 43.137 40.800 0.132 0.000 1.086 18 D HN 0.601 nan 8.370 nan 0.000 0.504 19 A N 3.304 126.269 122.820 0.241 0.000 2.167 19 A HA 0.037 4.358 4.320 0.001 0.000 0.214 19 A C 1.852 179.550 177.584 0.190 0.000 1.151 19 A CA 0.455 52.605 52.037 0.188 0.000 0.735 19 A CB 0.148 19.252 19.000 0.174 0.000 0.802 19 A HN 0.480 nan 8.150 nan 0.000 0.467 20 V N -0.503 119.573 119.914 0.271 0.000 2.446 20 V HA -0.077 4.043 4.120 0.001 0.000 0.244 20 V C 2.315 178.515 176.094 0.176 0.000 1.039 20 V CA 1.707 64.142 62.300 0.224 0.000 1.045 20 V CB -0.540 31.462 31.823 0.299 0.000 0.681 20 V HN 0.522 nan 8.190 nan 0.000 0.459 21 R N -0.045 120.568 120.500 0.189 0.000 2.308 21 R HA 0.308 4.649 4.340 0.001 0.000 0.202 21 R C 1.321 177.679 176.300 0.098 0.000 0.898 21 R CA 0.602 56.782 56.100 0.132 0.000 1.046 21 R CB 0.460 30.840 30.300 0.135 0.000 1.026 21 R HN 0.511 nan 8.270 nan 0.000 0.512 22 G N 2.203 111.063 108.800 0.100 0.000 2.333 22 G HA2 -0.280 3.681 3.960 0.001 0.000 0.296 22 G HA3 -0.280 3.681 3.960 0.001 0.000 0.296 22 G C -0.202 174.733 174.900 0.058 0.000 1.059 22 G CA 0.576 45.719 45.100 0.071 0.000 1.050 22 G HN 0.437 nan 8.290 nan 0.000 0.508 23 S N -1.337 114.399 115.700 0.060 0.000 2.596 23 S HA 0.879 5.350 4.470 0.001 0.000 0.270 23 S C -3.005 171.612 174.600 0.027 0.000 1.155 23 S CA -1.209 57.018 58.200 0.044 0.000 0.827 23 S CB 3.033 66.266 63.200 0.055 0.000 1.130 23 S HN 0.229 nan 8.310 nan 0.000 0.467 24 P HA 0.299 nan 4.420 nan 0.000 0.267 24 P C -0.755 176.526 177.300 -0.031 0.000 1.200 24 P CA 0.002 63.091 63.100 -0.018 0.000 0.772 24 P CB 0.131 31.823 31.700 -0.012 0.000 0.855 25 A N 4.398 127.143 122.820 -0.125 0.000 2.316 25 A HA 0.427 4.748 4.320 0.001 0.000 0.311 25 A C 0.376 177.861 177.584 -0.166 0.000 1.339 25 A CA -0.621 51.262 52.037 -0.258 0.000 0.960 25 A CB -0.707 17.876 19.000 -0.695 0.000 1.152 25 A HN 0.444 nan 8.150 nan 0.000 0.547 26 I N 2.083 122.664 120.570 0.018 0.000 2.440 26 I HA 0.181 4.351 4.170 0.001 0.000 0.294 26 I C 0.176 176.330 176.117 0.062 0.000 0.995 26 I CA -0.546 60.770 61.300 0.027 0.000 1.306 26 I CB 0.751 38.778 38.000 0.044 0.000 1.407 26 I HN 0.732 nan 8.210 nan 0.000 0.501 27 N N 2.224 120.932 118.700 0.014 0.000 2.747 27 N HA -0.133 4.607 4.740 0.001 0.000 0.249 27 N C -0.745 174.786 175.510 0.035 0.000 1.107 27 N CA 0.361 53.424 53.050 0.022 0.000 0.707 27 N CB -1.294 37.214 38.487 0.035 0.000 1.054 27 N HN 0.275 nan 8.380 nan 0.000 0.555 28 V N 0.502 120.399 119.914 -0.028 0.000 2.488 28 V HA 0.528 4.649 4.120 0.001 0.000 0.277 28 V C 1.124 177.183 176.094 -0.058 0.000 1.046 28 V CA -0.622 61.638 62.300 -0.068 0.000 0.986 28 V CB 1.348 33.027 31.823 -0.240 0.000 0.989 28 V HN 0.385 nan 8.190 nan 0.000 0.475 29 A N 5.510 128.320 122.820 -0.017 0.000 2.388 29 A HA 0.657 4.978 4.320 0.001 0.000 0.257 29 A C -0.377 177.189 177.584 -0.031 0.000 1.095 29 A CA -0.240 51.780 52.037 -0.028 0.000 0.791 29 A CB 0.557 19.592 19.000 0.058 0.000 1.029 29 A HN 0.724 nan 8.150 nan 0.000 0.489 30 V N 4.230 124.069 119.914 -0.125 0.000 2.577 30 V HA 0.379 4.500 4.120 0.001 0.000 0.303 30 V C -0.640 175.300 176.094 -0.257 0.000 1.042 30 V CA -0.581 61.655 62.300 -0.107 0.000 0.872 30 V CB 1.643 33.396 31.823 -0.117 0.000 0.998 30 V HN 0.964 nan 8.190 nan 0.000 0.423 31 H N 2.834 121.836 119.070 -0.113 0.000 2.529 31 H HA 0.649 5.206 4.556 0.002 0.000 0.348 31 H C -1.126 174.024 175.328 -0.298 0.000 1.079 31 H CA -0.496 55.409 56.048 -0.239 0.000 1.198 31 H CB 2.592 32.227 29.762 -0.212 0.000 1.521 31 H HN 0.418 nan 8.280 nan 0.000 0.514 32 V N 4.646 124.381 119.914 -0.299 0.000 2.513 32 V HA 0.356 4.477 4.120 0.001 0.000 0.299 32 V C -0.521 175.368 176.094 -0.342 0.000 1.035 32 V CA -0.620 61.597 62.300 -0.138 0.000 0.889 32 V CB 1.112 32.998 31.823 0.105 0.000 0.988 32 V HN 0.474 nan 8.190 nan 0.000 0.440 33 F N 2.535 122.559 119.950 0.122 0.000 2.579 33 F HA 0.767 5.295 4.527 0.001 0.000 0.324 33 F C 0.144 176.053 175.800 0.181 0.000 1.058 33 F CA -0.869 57.234 58.000 0.173 0.000 0.944 33 F CB 1.920 40.954 39.000 0.058 0.000 1.245 33 F HN 0.319 nan 8.300 nan 0.000 0.477 34 R N 1.566 122.289 120.500 0.372 0.000 2.575 34 R HA 0.350 4.691 4.340 0.001 0.000 0.293 34 R C -1.145 175.175 176.300 0.034 0.000 0.983 34 R CA -0.828 55.225 56.100 -0.079 0.000 0.887 34 R CB 1.598 31.633 30.300 -0.441 0.000 1.184 34 R HN 0.652 nan 8.270 nan 0.000 0.445 35 K N 2.506 122.774 120.400 -0.220 0.000 2.379 35 K HA 0.184 4.505 4.320 0.001 0.000 0.284 35 K C -0.245 176.177 176.600 -0.297 0.000 1.044 35 K CA 0.078 56.075 56.287 -0.483 0.000 0.974 35 K CB 1.221 33.270 32.500 -0.751 0.000 0.962 35 K HN 0.649 nan 8.250 nan 0.000 0.474 36 A N 2.709 125.391 122.820 -0.229 0.000 2.259 36 A HA 0.412 4.733 4.320 0.001 0.000 0.278 36 A C 1.210 178.701 177.584 -0.155 0.000 1.107 36 A CA 0.384 52.336 52.037 -0.141 0.000 0.828 36 A CB 0.521 19.472 19.000 -0.082 0.000 1.111 36 A HN 0.844 nan 8.150 nan 0.000 0.498 37 A N 0.017 122.774 122.820 -0.105 0.000 1.978 37 A HA -0.146 4.175 4.320 0.001 0.000 0.220 37 A C 1.327 178.852 177.584 -0.097 0.000 1.170 37 A CA 2.131 54.112 52.037 -0.093 0.000 0.636 37 A CB -0.661 18.302 19.000 -0.061 0.000 0.810 37 A HN 0.876 nan 8.150 nan 0.000 0.448 38 D N -2.097 118.246 120.400 -0.095 0.000 2.319 38 D HA 0.104 4.744 4.640 0.001 0.000 0.230 38 D C -0.281 175.942 176.300 -0.128 0.000 1.094 38 D CA 0.603 54.547 54.000 -0.092 0.000 0.856 38 D CB -0.327 40.434 40.800 -0.066 0.000 0.915 38 D HN 0.289 nan 8.370 nan 0.000 0.517 39 D N -0.575 119.715 120.400 -0.183 0.000 3.077 39 D HA -0.152 4.489 4.640 0.001 0.000 0.212 39 D C -0.230 175.865 176.300 -0.342 0.000 1.125 39 D CA 1.466 55.306 54.000 -0.267 0.000 0.970 39 D CB -1.777 38.898 40.800 -0.208 0.000 1.110 39 D HN 0.590 nan 8.370 nan 0.000 0.419 40 T N -3.407 110.986 114.554 -0.267 0.000 2.918 40 T HA 0.500 4.850 4.350 0.001 0.000 0.283 40 T C 0.199 174.730 174.700 -0.282 0.000 1.001 40 T CA -0.687 61.271 62.100 -0.236 0.000 1.041 40 T CB 0.978 69.797 68.868 -0.082 0.000 1.028 40 T HN 0.182 nan 8.240 nan 0.000 0.511 41 W N 1.548 122.812 121.300 -0.060 0.000 2.416 41 W HA 0.372 5.034 4.660 0.004 0.000 0.318 41 W C 0.504 177.079 176.519 0.093 0.000 1.150 41 W CA -0.691 56.633 57.345 -0.034 0.000 1.392 41 W CB 0.303 29.641 29.460 -0.204 0.000 1.311 41 W HN 0.649 nan 8.180 nan 0.000 0.436 42 E N 4.751 125.176 120.200 0.376 0.000 2.249 42 E HA 0.212 4.563 4.350 0.001 0.000 0.280 42 E C -2.132 174.736 176.600 0.447 0.000 1.016 42 E CA -2.055 54.539 56.400 0.324 0.000 0.830 42 E CB 0.849 30.661 29.700 0.187 0.000 1.081 42 E HN -0.034 nan 8.360 nan 0.000 0.395 43 P HA -0.069 nan 4.420 nan 0.000 0.264 43 P C -0.787 176.597 177.300 0.139 0.000 1.193 43 P CA 0.429 63.619 63.100 0.149 0.000 0.763 43 P CB 0.331 32.092 31.700 0.100 0.000 0.810 44 F N 3.317 123.210 119.950 -0.094 0.000 2.549 44 F HA 0.583 5.109 4.527 -0.002 0.000 0.275 44 F C 0.250 176.018 175.800 -0.052 0.000 0.990 44 F CA 0.587 58.584 58.000 -0.005 0.000 1.274 44 F CB 0.422 39.494 39.000 0.120 0.000 1.064 44 F HN 0.395 nan 8.300 nan 0.000 0.715 45 A N -0.417 122.324 122.820 -0.132 0.000 2.566 45 A HA 0.643 4.964 4.320 0.001 0.000 0.290 45 A C -1.173 176.282 177.584 -0.214 0.000 1.071 45 A CA 0.029 51.935 52.037 -0.218 0.000 0.658 45 A CB 0.507 19.376 19.000 -0.219 0.000 1.285 45 A HN 0.543 nan 8.150 nan 0.000 0.427 46 S N -0.938 114.619 115.700 -0.238 0.000 2.588 46 S HA 0.969 5.440 4.470 0.001 0.000 0.269 46 S C -0.220 174.223 174.600 -0.263 0.000 1.157 46 S CA 0.092 58.093 58.200 -0.333 0.000 0.824 46 S CB 1.143 64.023 63.200 -0.535 0.000 1.126 46 S HN 2.709 nan 8.310 nan 0.000 0.464 47 G N 0.330 108.963 108.800 -0.279 0.000 2.428 47 G HA2 0.653 4.614 3.960 0.001 0.000 0.304 47 G HA3 0.653 4.614 3.960 0.001 0.000 0.304 47 G C -2.258 172.542 174.900 -0.167 0.000 1.303 47 G CA -0.661 44.328 45.100 -0.185 0.000 0.825 47 G HN 1.085 nan 8.290 nan 0.000 0.484 48 K N -1.175 119.158 120.400 -0.110 0.000 2.477 48 K HA 0.727 5.048 4.320 0.001 0.000 0.255 48 K C -0.194 176.364 176.600 -0.070 0.000 0.952 48 K CA -0.667 55.567 56.287 -0.088 0.000 0.826 48 K CB 1.878 34.341 32.500 -0.062 0.000 1.331 48 K HN 0.800 nan 8.250 nan 0.000 0.437 49 T N -0.578 113.932 114.554 -0.074 0.000 2.926 49 T HA 0.137 4.488 4.350 0.001 0.000 0.307 49 T C 0.701 175.380 174.700 -0.036 0.000 1.059 49 T CA -0.380 61.680 62.100 -0.066 0.000 1.122 49 T CB 0.769 69.579 68.868 -0.097 0.000 0.972 49 T HN 0.721 nan 8.240 nan 0.000 0.545 50 S N 1.790 117.480 115.700 -0.016 0.000 2.632 50 S HA 0.214 4.685 4.470 0.001 0.000 0.267 50 S C 1.129 175.726 174.600 -0.004 0.000 1.193 50 S CA -0.854 57.345 58.200 -0.003 0.000 1.003 50 S CB 0.350 63.561 63.200 0.019 0.000 1.073 50 S HN 0.746 nan 8.310 nan 0.000 0.553 51 E N 0.745 120.946 120.200 0.001 0.000 2.333 51 E HA -0.078 4.273 4.350 0.001 0.000 0.198 51 E C 1.886 178.488 176.600 0.003 0.000 1.007 51 E CA 1.195 57.597 56.400 0.003 0.000 0.845 51 E CB -0.398 29.304 29.700 0.003 0.000 0.766 51 E HN 0.760 nan 8.360 nan 0.000 0.507 52 S N -0.810 114.894 115.700 0.006 0.000 2.593 52 S HA 0.205 4.676 4.470 0.001 0.000 0.217 52 S C 1.559 176.158 174.600 -0.003 0.000 0.966 52 S CA 0.486 58.691 58.200 0.009 0.000 0.914 52 S CB 0.279 63.495 63.200 0.026 0.000 0.776 52 S HN 0.267 nan 8.310 nan 0.000 0.523 53 G N 0.631 109.419 108.800 -0.020 0.000 2.155 53 G HA2 -0.239 3.721 3.960 0.001 0.000 0.257 53 G HA3 -0.239 3.721 3.960 0.001 0.000 0.257 53 G C -0.301 174.562 174.900 -0.062 0.000 0.983 53 G CA 0.337 45.404 45.100 -0.055 0.000 0.676 53 G HN 0.633 nan 8.290 nan 0.000 0.528 54 E N -0.927 119.257 120.200 -0.027 0.000 2.207 54 E HA 0.673 5.024 4.350 0.001 0.000 0.270 54 E C -0.868 175.703 176.600 -0.048 0.000 0.927 54 E CA -1.087 55.281 56.400 -0.054 0.000 0.799 54 E CB 2.255 31.977 29.700 0.037 0.000 1.172 54 E HN 0.194 nan 8.360 nan 0.000 0.404 55 L N 3.230 124.354 121.223 -0.165 0.000 2.372 55 L HA 0.321 4.662 4.340 0.001 0.000 0.273 55 L C -1.302 175.423 176.870 -0.242 0.000 0.989 55 L CA -0.295 54.467 54.840 -0.130 0.000 0.841 55 L CB 0.706 42.690 42.059 -0.126 0.000 1.225 55 L HN 0.563 nan 8.230 nan 0.000 0.414 56 H N 3.173 122.205 119.070 -0.063 0.000 2.651 56 H HA 0.569 5.116 4.556 -0.015 0.000 0.353 56 H C 0.686 175.974 175.328 -0.068 0.000 1.178 56 H CA -0.049 55.963 56.048 -0.060 0.000 1.224 56 H CB 2.055 31.789 29.762 -0.047 0.000 1.702 56 H HN 0.793 nan 8.280 nan 0.000 0.550 57 G N 0.996 109.832 108.800 0.060 0.000 2.143 57 G HA2 -0.264 3.697 3.960 0.001 0.000 0.248 57 G HA3 -0.264 3.697 3.960 0.001 0.000 0.248 57 G C 1.072 175.940 174.900 -0.054 0.000 0.991 57 G CA 0.537 45.637 45.100 0.001 0.000 0.689 57 G HN 0.540 nan 8.290 nan 0.000 0.522 58 L N -0.960 120.214 121.223 -0.082 0.000 2.083 58 L HA 0.174 4.515 4.340 0.001 0.000 0.209 58 L C 1.711 178.499 176.870 -0.138 0.000 1.083 58 L CA 2.016 56.787 54.840 -0.116 0.000 0.752 58 L CB -0.057 41.931 42.059 -0.119 0.000 0.899 58 L HN 0.477 nan 8.230 nan 0.000 0.433 59 T N -2.348 112.138 114.554 -0.115 0.000 2.731 59 T HA 0.416 4.766 4.350 0.001 0.000 0.300 59 T C -0.911 173.773 174.700 -0.027 0.000 1.283 59 T CA -0.236 61.811 62.100 -0.088 0.000 1.005 59 T CB 1.657 70.525 68.868 -0.000 0.000 1.420 59 T HN 0.144 nan 8.240 nan 0.000 0.503 60 T N -0.761 113.819 114.554 0.044 0.000 2.930 60 T HA 0.552 4.903 4.350 0.001 0.000 0.290 60 T C 0.951 175.749 174.700 0.163 0.000 1.052 60 T CA -0.638 61.507 62.100 0.074 0.000 1.017 60 T CB 1.656 70.558 68.868 0.056 0.000 1.137 60 T HN 0.648 nan 8.240 nan 0.000 0.511 61 E N 0.518 120.806 120.200 0.147 0.000 2.070 61 E HA -0.223 4.128 4.350 0.001 0.000 0.197 61 E C 1.877 178.588 176.600 0.185 0.000 1.004 61 E CA 1.701 58.210 56.400 0.181 0.000 0.805 61 E CB -0.042 29.732 29.700 0.122 0.000 0.744 61 E HN 0.791 nan 8.360 nan 0.000 0.451 62 E N 0.290 120.573 120.200 0.138 0.000 2.077 62 E HA -0.221 4.130 4.350 0.001 0.000 0.193 62 E C 2.076 178.777 176.600 0.168 0.000 0.989 62 E CA 1.010 57.484 56.400 0.124 0.000 0.800 62 E CB 0.050 29.801 29.700 0.086 0.000 0.746 62 E HN 0.232 nan 8.360 nan 0.000 0.452 63 E N -0.300 120.025 120.200 0.209 0.000 2.230 63 E HA -0.116 4.235 4.350 0.001 0.000 0.192 63 E C 0.186 177.088 176.600 0.504 0.000 0.987 63 E CA -0.015 56.551 56.400 0.277 0.000 0.841 63 E CB 0.126 29.935 29.700 0.183 0.000 0.783 63 E HN 0.049 nan 8.360 nan 0.000 0.481 64 F N 3.465 123.584 119.950 0.282 0.000 2.626 64 F HA 0.154 4.683 4.527 0.003 0.000 0.353 64 F C 0.016 175.900 175.800 0.139 0.000 1.230 64 F CA -1.190 56.944 58.000 0.224 0.000 1.298 64 F CB -0.420 38.652 39.000 0.120 0.000 1.670 64 F HN -0.202 nan 8.300 nan 0.000 0.633 65 V N 0.576 120.590 119.914 0.167 0.000 3.336 65 V HA 0.324 4.445 4.120 0.001 0.000 0.304 65 V C 0.758 176.819 176.094 -0.054 0.000 1.073 65 V CA -1.086 61.239 62.300 0.042 0.000 1.074 65 V CB 0.652 32.530 31.823 0.090 0.000 1.161 65 V HN 0.426 nan 8.190 nan 0.000 0.460 66 E N 0.719 120.888 120.200 -0.051 0.000 2.481 66 E HA 0.413 4.764 4.350 0.001 0.000 0.263 66 E C 0.069 176.642 176.600 -0.045 0.000 0.992 66 E CA 1.322 57.690 56.400 -0.054 0.000 0.938 66 E CB 0.518 30.196 29.700 -0.037 0.000 0.933 66 E HN 1.301 nan 8.360 nan 0.000 0.453 67 G N 2.763 111.532 108.800 -0.051 0.000 2.313 67 G HA2 0.244 4.205 3.960 0.001 0.000 0.296 67 G HA3 0.244 4.205 3.960 0.001 0.000 0.296 67 G C -1.202 173.552 174.900 -0.243 0.000 1.356 67 G CA -0.790 44.172 45.100 -0.231 0.000 0.833 67 G HN 0.466 nan 8.290 nan 0.000 0.552 68 I N 0.907 121.261 120.570 -0.359 0.000 2.321 68 I HA 0.433 4.603 4.170 0.001 0.000 0.291 68 I C -0.858 175.058 176.117 -0.334 0.000 0.998 68 I CA -0.567 60.593 61.300 -0.234 0.000 1.227 68 I CB 1.029 38.950 38.000 -0.132 0.000 1.368 68 I HN 0.361 nan 8.210 nan 0.000 0.466 69 Y N 5.041 125.150 120.300 -0.319 0.000 2.468 69 Y HA 0.492 5.046 4.550 0.006 0.000 0.342 69 Y C 0.021 175.728 175.900 -0.321 0.000 1.021 69 Y CA -0.841 57.053 58.100 -0.344 0.000 1.079 69 Y CB 1.863 39.895 38.460 -0.714 0.000 1.226 69 Y HN 0.393 nan 8.280 nan 0.000 0.460 70 K N 1.930 122.279 120.400 -0.085 0.000 2.413 70 K HA 0.669 4.990 4.320 0.001 0.000 0.257 70 K C -2.026 174.580 176.600 0.010 0.000 0.946 70 K CA -0.578 55.572 56.287 -0.227 0.000 0.823 70 K CB 1.227 33.194 32.500 -0.889 0.000 1.109 70 K HN 0.528 nan 8.250 nan 0.000 0.427 71 V N 4.546 124.509 119.914 0.081 0.000 2.328 71 V HA 0.208 4.329 4.120 0.001 0.000 0.278 71 V C -0.278 175.832 176.094 0.027 0.000 1.021 71 V CA -0.611 61.743 62.300 0.091 0.000 0.838 71 V CB 1.044 32.953 31.823 0.145 0.000 0.999 71 V HN 0.801 nan 8.190 nan 0.000 0.447 72 E N 5.963 126.179 120.200 0.027 0.000 2.134 72 E HA 0.487 4.838 4.350 0.001 0.000 0.278 72 E C -1.126 175.463 176.600 -0.017 0.000 0.959 72 E CA -0.602 55.768 56.400 -0.050 0.000 0.783 72 E CB 1.160 30.807 29.700 -0.088 0.000 1.095 72 E HN 0.658 nan 8.360 nan 0.000 0.399 73 I N 4.130 124.670 120.570 -0.050 0.000 2.339 73 I HA 0.138 4.309 4.170 0.001 0.000 0.290 73 I C -0.438 175.675 176.117 -0.006 0.000 0.994 73 I CA -0.785 60.483 61.300 -0.054 0.000 1.191 73 I CB 1.359 39.286 38.000 -0.122 0.000 1.343 73 I HN 0.421 nan 8.210 nan 0.000 0.458 74 D N 5.128 125.548 120.400 0.033 0.000 2.608 74 D HA 0.026 4.666 4.640 0.001 0.000 0.224 74 D C 1.651 177.999 176.300 0.081 0.000 1.123 74 D CA 0.081 54.137 54.000 0.093 0.000 1.030 74 D CB 0.586 41.456 40.800 0.117 0.000 1.093 74 D HN 0.630 nan 8.370 nan 0.000 0.497 75 T N -1.680 112.924 114.554 0.083 0.000 2.821 75 T HA -0.198 4.153 4.350 0.001 0.000 0.267 75 T C 1.756 176.616 174.700 0.266 0.000 1.046 75 T CA 0.748 62.917 62.100 0.114 0.000 1.139 75 T CB 0.187 69.151 68.868 0.161 0.000 0.871 75 T HN 0.203 nan 8.240 nan 0.000 0.454 76 K N 0.950 121.496 120.400 0.244 0.000 2.057 76 K HA -0.037 4.283 4.320 0.001 0.000 0.206 76 K C 2.570 179.284 176.600 0.190 0.000 1.050 76 K CA 1.338 57.771 56.287 0.244 0.000 0.935 76 K CB -0.334 32.244 32.500 0.130 0.000 0.715 76 K HN 0.318 nan 8.250 nan 0.000 0.439 77 S N 0.062 115.844 115.700 0.137 0.000 2.383 77 S HA -0.180 4.291 4.470 0.001 0.000 0.229 77 S C 1.544 176.193 174.600 0.081 0.000 1.030 77 S CA 1.321 59.579 58.200 0.097 0.000 1.002 77 S CB -0.440 62.812 63.200 0.087 0.000 0.829 77 S HN 0.455 nan 8.310 nan 0.000 0.467 78 Y N 0.652 120.913 120.300 -0.064 0.000 2.133 78 Y HA -0.141 4.415 4.550 0.010 0.000 0.287 78 Y C 1.855 177.647 175.900 -0.180 0.000 1.134 78 Y CA 1.247 59.231 58.100 -0.193 0.000 1.133 78 Y CB -0.664 37.563 38.460 -0.389 0.000 0.987 78 Y HN 0.270 nan 8.280 nan 0.000 0.502 79 W N 0.954 122.243 121.300 -0.018 0.000 2.388 79 W HA -0.104 4.558 4.660 0.003 0.000 0.294 79 W C 2.391 178.851 176.519 -0.099 0.000 1.212 79 W CA 1.291 58.578 57.345 -0.097 0.000 1.271 79 W CB -0.139 29.354 29.460 0.055 0.000 1.126 79 W HN -0.083 nan 8.180 nan 0.000 0.535 80 K N 0.026 120.519 120.400 0.156 0.000 2.148 80 K HA -0.064 4.256 4.320 0.001 0.000 0.204 80 K C 2.208 178.818 176.600 0.016 0.000 1.050 80 K CA 1.189 57.524 56.287 0.080 0.000 0.942 80 K CB -0.454 32.089 32.500 0.072 0.000 0.724 80 K HN 0.088 nan 8.250 nan 0.000 0.446 81 A N 1.074 123.874 122.820 -0.033 0.000 2.070 81 A HA -0.085 4.235 4.320 0.001 0.000 0.220 81 A C 1.815 179.345 177.584 -0.090 0.000 1.159 81 A CA 1.120 53.120 52.037 -0.062 0.000 0.656 81 A CB -0.373 18.582 19.000 -0.076 0.000 0.800 81 A HN 0.181 nan 8.150 nan 0.000 0.453 82 L N -1.460 119.687 121.223 -0.127 0.000 2.592 82 L HA 0.230 4.571 4.340 0.001 0.000 0.227 82 L C 1.560 178.428 176.870 -0.003 0.000 1.127 82 L CA 0.468 55.248 54.840 -0.099 0.000 0.884 82 L CB -0.090 41.860 42.059 -0.181 0.000 1.065 82 L HN 0.543 nan 8.230 nan 0.000 0.457 83 G N 0.949 109.758 108.800 0.016 0.000 2.136 83 G HA2 -0.255 3.706 3.960 0.001 0.000 0.242 83 G HA3 -0.255 3.706 3.960 0.001 0.000 0.242 83 G C 0.144 175.080 174.900 0.060 0.000 0.989 83 G CA -0.136 44.985 45.100 0.034 0.000 0.682 83 G HN 0.281 nan 8.290 nan 0.000 0.522 84 I N 0.654 121.285 120.570 0.102 0.000 2.441 84 I HA 0.453 4.624 4.170 0.001 0.000 0.295 84 I C 0.321 176.496 176.117 0.096 0.000 0.994 84 I CA -0.699 60.668 61.300 0.112 0.000 1.144 84 I CB 2.026 40.148 38.000 0.203 0.000 1.314 84 I HN 0.097 nan 8.210 nan 0.000 0.445 85 S N 7.569 123.295 115.700 0.042 0.000 2.409 85 S HA 0.415 4.886 4.470 0.001 0.000 0.308 85 S C -1.981 172.579 174.600 -0.068 0.000 1.080 85 S CA -1.131 57.078 58.200 0.014 0.000 1.081 85 S CB 0.023 63.235 63.200 0.019 0.000 1.009 85 S HN 0.420 nan 8.310 nan 0.000 0.502 86 P HA 0.345 nan 4.420 nan 0.000 0.289 86 P C 0.437 177.523 177.300 -0.355 0.000 1.300 86 P CA -0.742 62.186 63.100 -0.286 0.000 0.828 86 P CB 0.676 32.302 31.700 -0.123 0.000 1.235 87 F N 0.089 119.596 119.950 -0.740 0.000 2.147 87 F HA 0.063 4.590 4.527 -0.000 0.000 0.291 87 F C 1.042 176.567 175.800 -0.459 0.000 1.093 87 F CA 1.015 58.554 58.000 -0.768 0.000 1.263 87 F CB -0.748 37.618 39.000 -1.056 0.000 1.036 87 F HN 0.266 nan 8.300 nan 0.000 0.481 88 H N 0.392 119.421 119.070 -0.069 0.000 2.547 88 H HA 0.161 4.720 4.556 0.004 0.000 0.362 88 H C 1.239 176.485 175.328 -0.137 0.000 1.181 88 H CA -0.049 55.941 56.048 -0.095 0.000 1.376 88 H CB 0.621 30.497 29.762 0.190 0.000 1.488 88 H HN 0.067 nan 8.280 nan 0.000 0.583 89 E N 0.947 121.064 120.200 -0.138 0.000 2.112 89 E HA -0.038 4.313 4.350 0.001 0.000 0.190 89 E C -0.063 176.471 176.600 -0.111 0.000 0.979 89 E CA 1.082 57.354 56.400 -0.213 0.000 0.814 89 E CB 0.086 29.531 29.700 -0.425 0.000 0.762 89 E HN 0.779 nan 8.360 nan 0.000 0.460 90 H N -2.984 116.124 119.070 0.063 0.000 2.917 90 H HA 0.653 5.209 4.556 0.000 0.000 0.299 90 H C -1.417 173.840 175.328 -0.119 0.000 1.418 90 H CA -0.766 55.274 56.048 -0.014 0.000 1.138 90 H CB 0.676 30.424 29.762 -0.023 0.000 1.830 90 H HN -0.010 nan 8.280 nan 0.000 0.514 91 A N 0.525 123.293 122.820 -0.086 0.000 2.318 91 A HA 0.600 4.921 4.320 0.001 0.000 0.324 91 A C -0.799 176.722 177.584 -0.105 0.000 1.170 91 A CA -0.737 51.038 52.037 -0.436 0.000 0.810 91 A CB 0.671 19.056 19.000 -1.026 0.000 1.198 91 A HN 0.627 nan 8.150 nan 0.000 0.484 92 E N 1.102 121.313 120.200 0.020 0.000 2.199 92 E HA 0.542 4.893 4.350 0.001 0.000 0.269 92 E C -1.362 175.280 176.600 0.069 0.000 0.899 92 E CA -0.764 55.651 56.400 0.024 0.000 0.772 92 E CB 2.432 32.156 29.700 0.039 0.000 1.155 92 E HN 0.358 nan 8.360 nan 0.000 0.408 93 V N 3.263 123.223 119.914 0.077 0.000 2.407 93 V HA 0.322 4.443 4.120 0.001 0.000 0.291 93 V C -0.537 175.705 176.094 0.246 0.000 1.018 93 V CA -0.800 61.596 62.300 0.160 0.000 0.842 93 V CB 1.618 33.529 31.823 0.148 0.000 0.996 93 V HN 0.405 nan 8.190 nan 0.000 0.426 94 V N 6.501 126.570 119.914 0.259 0.000 2.487 94 V HA 0.743 4.864 4.120 0.001 0.000 0.298 94 V C -0.631 175.681 176.094 0.363 0.000 1.028 94 V CA -0.545 61.894 62.300 0.232 0.000 0.860 94 V CB 1.363 33.284 31.823 0.163 0.000 0.991 94 V HN 0.834 nan 8.190 nan 0.000 0.427 95 F N 0.926 120.950 119.950 0.123 0.000 2.678 95 F HA 0.716 5.249 4.527 0.010 0.000 0.308 95 F C -0.370 175.491 175.800 0.101 0.000 1.118 95 F CA -0.887 57.169 58.000 0.093 0.000 0.959 95 F CB 1.124 40.156 39.000 0.053 0.000 1.305 95 F HN 0.256 nan 8.300 nan 0.000 0.443 96 T N 2.348 117.005 114.554 0.173 0.000 2.869 96 T HA 0.674 5.025 4.350 0.001 0.000 0.295 96 T C -0.107 174.681 174.700 0.146 0.000 0.987 96 T CA 0.161 62.307 62.100 0.077 0.000 1.109 96 T CB 0.950 69.864 68.868 0.077 0.000 0.932 96 T HN 0.934 nan 8.240 nan 0.000 0.518 97 A N 3.396 126.217 122.820 0.003 0.000 2.365 97 A HA 0.683 5.004 4.320 0.001 0.000 0.318 97 A C 0.529 178.064 177.584 -0.081 0.000 1.091 97 A CA -0.882 51.081 52.037 -0.123 0.000 0.763 97 A CB 0.548 19.156 19.000 -0.654 0.000 1.248 97 A HN 0.831 nan 8.150 nan 0.000 0.442 98 N N 0.796 119.535 118.700 0.064 0.000 2.782 98 N HA -0.168 4.573 4.740 0.001 0.000 0.251 98 N C 0.228 175.748 175.510 0.015 0.000 1.101 98 N CA 1.298 54.357 53.050 0.015 0.000 0.764 98 N CB -0.841 37.556 38.487 -0.151 0.000 1.122 98 N HN 0.934 nan 8.380 nan 0.000 0.561 99 D N -1.080 119.346 120.400 0.045 0.000 2.355 99 D HA 0.032 4.672 4.640 0.001 0.000 0.218 99 D C 0.327 176.644 176.300 0.028 0.000 1.004 99 D CA 0.370 54.387 54.000 0.027 0.000 0.880 99 D CB -0.061 40.757 40.800 0.030 0.000 0.911 99 D HN 0.124 nan 8.370 nan 0.000 0.528 100 S N -0.044 115.679 115.700 0.038 0.000 2.624 100 S HA 0.560 5.031 4.470 0.001 0.000 0.246 100 S C 0.555 175.169 174.600 0.023 0.000 1.072 100 S CA -0.149 58.068 58.200 0.027 0.000 1.045 100 S CB 0.811 64.028 63.200 0.029 0.000 0.851 100 S HN 0.731 nan 8.310 nan 0.000 0.480 101 G N 2.697 111.510 108.800 0.022 0.000 2.661 101 G HA2 -0.074 3.887 3.960 0.001 0.000 0.685 101 G HA3 -0.074 3.887 3.960 0.001 0.000 0.685 101 G C -3.475 171.441 174.900 0.027 0.000 1.298 101 G CA -1.391 43.721 45.100 0.020 0.000 0.855 101 G HN 0.101 nan 8.290 nan 0.000 0.560 102 P HA 0.344 nan 4.420 nan 0.000 0.264 102 P C -0.141 177.184 177.300 0.041 0.000 1.193 102 P CA 0.235 63.365 63.100 0.051 0.000 0.763 102 P CB 0.584 32.321 31.700 0.061 0.000 0.810 103 R N 2.675 123.214 120.500 0.066 0.000 2.888 103 R HA 0.527 4.868 4.340 0.001 0.000 0.264 103 R C 0.203 176.464 176.300 -0.066 0.000 1.045 103 R CA -0.986 55.058 56.100 -0.093 0.000 0.962 103 R CB 1.739 31.838 30.300 -0.335 0.000 1.210 103 R HN 0.456 nan 8.270 nan 0.000 0.479 104 R N 1.077 121.451 120.500 -0.209 0.000 2.393 104 R HA 0.427 4.768 4.340 0.001 0.000 0.310 104 R C -0.889 175.228 176.300 -0.306 0.000 0.968 104 R CA -0.536 55.510 56.100 -0.091 0.000 0.867 104 R CB 1.218 31.494 30.300 -0.040 0.000 1.124 104 R HN 0.451 nan 8.270 nan 0.000 0.450 105 Y N 0.342 120.675 120.300 0.054 0.000 2.341 105 Y HA 0.284 4.833 4.550 -0.002 0.000 0.338 105 Y C 0.214 176.071 175.900 -0.073 0.000 0.965 105 Y CA -0.625 57.466 58.100 -0.016 0.000 1.108 105 Y CB 2.470 40.940 38.460 0.016 0.000 1.180 105 Y HN 0.393 nan 8.280 nan 0.000 0.458 106 T N 5.285 119.848 114.554 0.015 0.000 2.770 106 T HA 0.493 4.844 4.350 0.001 0.000 0.283 106 T C -0.522 174.145 174.700 -0.055 0.000 0.988 106 T CA -0.525 61.553 62.100 -0.035 0.000 0.957 106 T CB 0.410 69.247 68.868 -0.051 0.000 0.930 106 T HN 0.256 nan 8.240 nan 0.000 0.443 107 I N 3.358 123.885 120.570 -0.073 0.000 2.330 107 I HA 0.580 4.751 4.170 0.001 0.000 0.289 107 I C 0.386 176.462 176.117 -0.069 0.000 1.001 107 I CA -0.984 60.265 61.300 -0.085 0.000 1.193 107 I CB 0.597 38.546 38.000 -0.084 0.000 1.345 107 I HN 0.652 nan 8.210 nan 0.000 0.461 108 A N 5.522 128.311 122.820 -0.052 0.000 2.337 108 A HA 0.949 5.270 4.320 0.001 0.000 0.329 108 A C -0.441 177.131 177.584 -0.021 0.000 1.146 108 A CA -0.494 51.517 52.037 -0.042 0.000 0.800 108 A CB 1.540 20.521 19.000 -0.031 0.000 1.220 108 A HN 0.822 nan 8.150 nan 0.000 0.472 109 A N 1.211 124.015 122.820 -0.027 0.000 2.422 109 A HA 0.682 5.002 4.320 0.001 0.000 0.302 109 A C -1.514 176.075 177.584 0.010 0.000 1.041 109 A CA -0.404 51.634 52.037 0.003 0.000 0.708 109 A CB 1.315 20.290 19.000 -0.042 0.000 1.257 109 A HN 1.596 nan 8.150 nan 0.000 0.414 110 L N 2.858 124.124 121.223 0.072 0.000 2.319 110 L HA 0.697 5.037 4.340 0.001 0.000 0.281 110 L C -1.333 175.641 176.870 0.173 0.000 1.005 110 L CA -0.267 54.627 54.840 0.091 0.000 0.828 110 L CB 1.004 43.114 42.059 0.086 0.000 1.227 110 L HN 0.622 nan 8.230 nan 0.000 0.415 111 L N 4.323 125.664 121.223 0.198 0.000 2.317 111 L HA 0.695 5.036 4.340 0.001 0.000 0.281 111 L C -0.073 177.134 176.870 0.562 0.000 1.024 111 L CA -0.364 54.705 54.840 0.381 0.000 0.810 111 L CB 1.779 44.024 42.059 0.309 0.000 1.240 111 L HN 0.626 nan 8.230 nan 0.000 0.427 112 S N 1.960 117.966 115.700 0.511 0.000 2.634 112 S HA 0.460 4.931 4.470 0.001 0.000 0.296 112 S C -2.057 172.516 174.600 -0.045 0.000 1.104 112 S CA -1.033 57.332 58.200 0.276 0.000 0.920 112 S CB 2.318 65.612 63.200 0.156 0.000 1.111 112 S HN 0.362 nan 8.310 nan 0.000 0.493 113 P HA -0.045 nan 4.420 nan 0.000 0.216 113 P C 0.005 177.178 177.300 -0.210 0.000 1.150 113 P CA 1.369 64.015 63.100 -0.757 0.000 0.837 113 P CB 0.054 31.410 31.700 -0.573 0.000 0.786 114 Y N -1.974 118.284 120.300 -0.069 0.000 2.660 114 Y HA 0.469 5.019 4.550 0.000 0.000 0.254 114 Y C 0.603 176.597 175.900 0.156 0.000 1.176 114 Y CA -0.119 57.987 58.100 0.010 0.000 1.195 114 Y CB 0.601 38.969 38.460 -0.153 0.000 1.190 114 Y HN -0.183 nan 8.280 nan 0.000 0.535 115 S N 0.095 116.009 115.700 0.357 0.000 2.543 115 S HA 0.637 5.107 4.470 0.001 0.000 0.274 115 S C -1.830 172.917 174.600 0.246 0.000 1.149 115 S CA -0.530 57.809 58.200 0.232 0.000 0.866 115 S CB 0.716 63.982 63.200 0.109 0.000 1.111 115 S HN 0.197 nan 8.310 nan 0.000 0.457 116 Y N -0.079 120.249 120.300 0.048 0.000 2.597 116 Y HA 0.845 5.394 4.550 -0.002 0.000 0.340 116 Y C -0.561 175.349 175.900 0.016 0.000 1.097 116 Y CA -0.961 57.163 58.100 0.039 0.000 1.037 116 Y CB 1.196 39.662 38.460 0.010 0.000 1.305 116 Y HN 0.529 nan 8.280 nan 0.000 0.463 117 S N 1.002 116.821 115.700 0.199 0.000 2.503 117 S HA 0.753 5.224 4.470 0.001 0.000 0.301 117 S C -1.125 173.584 174.600 0.182 0.000 1.087 117 S CA -0.259 58.011 58.200 0.117 0.000 1.042 117 S CB 1.596 64.838 63.200 0.069 0.000 1.043 117 S HN 0.989 nan 8.310 nan 0.000 0.489 118 T N 2.038 116.677 114.554 0.142 0.000 2.909 118 T HA 0.695 5.045 4.350 0.001 0.000 0.299 118 T C -1.019 173.711 174.700 0.050 0.000 1.073 118 T CA -0.282 61.879 62.100 0.101 0.000 0.999 118 T CB 1.852 70.799 68.868 0.132 0.000 1.098 118 T HN 0.646 nan 8.240 nan 0.000 0.477 119 T N 1.415 115.980 114.554 0.018 0.000 2.883 119 T HA 0.786 5.136 4.350 0.001 0.000 0.301 119 T C -1.582 173.099 174.700 -0.032 0.000 1.158 119 T CA -0.289 61.809 62.100 -0.002 0.000 1.007 119 T CB 1.369 70.236 68.868 -0.001 0.000 1.186 119 T HN 0.959 nan 8.240 nan 0.000 0.499 120 A N 2.045 124.839 122.820 -0.044 0.000 2.365 120 A HA 0.791 5.112 4.320 0.001 0.000 0.318 120 A C -1.104 176.450 177.584 -0.050 0.000 1.091 120 A CA -0.542 51.452 52.037 -0.071 0.000 0.763 120 A CB 1.459 20.394 19.000 -0.109 0.000 1.248 120 A HN 0.701 nan 8.150 nan 0.000 0.442 121 V N 2.717 122.598 119.914 -0.055 0.000 2.378 121 V HA 0.464 4.584 4.120 0.001 0.000 0.288 121 V C -0.513 175.519 176.094 -0.103 0.000 1.016 121 V CA -0.469 61.794 62.300 -0.061 0.000 0.840 121 V CB 1.313 33.106 31.823 -0.051 0.000 0.994 121 V HN 0.631 nan 8.190 nan 0.000 0.431 122 V N 4.458 124.292 119.914 -0.133 0.000 2.409 122 V HA 0.688 4.808 4.120 0.001 0.000 0.291 122 V C 0.245 176.216 176.094 -0.204 0.000 1.020 122 V CA -0.335 61.806 62.300 -0.264 0.000 0.848 122 V CB 1.903 33.573 31.823 -0.256 0.000 0.990 122 V HN 1.007 nan 8.190 nan 0.000 0.430 123 T N 0.672 115.088 114.554 -0.230 0.000 2.907 123 T HA 0.542 4.893 4.350 0.001 0.000 0.292 123 T C -0.669 173.949 174.700 -0.136 0.000 1.043 123 T CA -0.824 61.193 62.100 -0.139 0.000 1.003 123 T CB 2.120 70.933 68.868 -0.092 0.000 1.084 123 T HN 0.440 nan 8.240 nan 0.000 0.483 124 N N 3.011 121.661 118.700 -0.083 0.000 2.469 124 N HA 0.462 5.203 4.740 0.001 0.000 0.253 124 N C -2.026 173.463 175.510 -0.035 0.000 0.970 124 N CA -1.521 51.494 53.050 -0.058 0.000 0.940 124 N CB 0.779 39.241 38.487 -0.042 0.000 1.128 124 N HN 0.659 nan 8.380 nan 0.000 0.503 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 125 P CB 0.000 31.703 31.700 0.004 0.000 0.726