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 2qgd_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 0.000 177.380 177.300 0.134 0.000 1.155 11 P CA 0.000 63.198 63.100 0.164 0.000 0.800 11 P CB 0.000 31.895 31.700 0.325 0.000 0.726 12 L N 1.625 122.807 121.223 -0.068 0.000 2.441 12 L HA 0.754 5.097 4.340 0.005 0.000 0.270 12 L C -1.090 175.718 176.870 -0.103 0.000 0.973 12 L CA -0.403 54.358 54.840 -0.132 0.000 0.842 12 L CB 2.099 43.877 42.059 -0.468 0.000 1.239 12 L HN 0.051 nan 8.230 nan 0.000 0.406 13 M N 5.320 124.871 119.600 -0.081 0.000 2.464 13 M HA 0.656 5.139 4.480 0.005 0.000 0.308 13 M C -1.874 174.336 176.300 -0.151 0.000 1.127 13 M CA -0.632 54.566 55.300 -0.169 0.000 0.913 13 M CB 2.214 34.689 32.600 -0.209 0.000 1.689 13 M HN 0.359 nan 8.290 nan 0.000 0.445 14 V N 4.294 124.093 119.914 -0.190 0.000 2.487 14 V HA 0.537 4.661 4.120 0.005 0.000 0.298 14 V C -0.647 175.349 176.094 -0.164 0.000 1.028 14 V CA -0.827 61.388 62.300 -0.141 0.000 0.860 14 V CB 2.039 33.794 31.823 -0.115 0.000 0.991 14 V HN 0.846 nan 8.190 nan 0.000 0.427 15 K N 3.410 123.734 120.400 -0.127 0.000 2.345 15 K HA 0.831 5.154 4.320 0.005 0.000 0.255 15 K C -1.784 174.754 176.600 -0.104 0.000 0.934 15 K CA -0.487 55.732 56.287 -0.114 0.000 0.801 15 K CB 2.158 34.605 32.500 -0.088 0.000 1.137 15 K HN 0.490 nan 8.250 nan 0.000 0.424 16 V N 5.533 125.374 119.914 -0.123 0.000 2.577 16 V HA 0.467 4.590 4.120 0.005 0.000 0.303 16 V C -0.632 175.374 176.094 -0.147 0.000 1.042 16 V CA -0.889 61.319 62.300 -0.154 0.000 0.872 16 V CB 1.531 33.213 31.823 -0.236 0.000 0.998 16 V HN 0.709 nan 8.190 nan 0.000 0.423 17 L N 2.990 124.149 121.223 -0.107 0.000 2.333 17 L HA 0.682 5.025 4.340 0.005 0.000 0.269 17 L C -0.769 176.073 176.870 -0.046 0.000 1.010 17 L CA -0.594 54.209 54.840 -0.061 0.000 0.818 17 L CB 2.234 44.288 42.059 -0.009 0.000 1.306 17 L HN 0.573 nan 8.230 nan 0.000 0.430 18 D N 0.913 121.319 120.400 0.010 0.000 2.414 18 D HA 0.368 5.011 4.640 0.005 0.000 0.232 18 D C 0.311 176.719 176.300 0.181 0.000 1.070 18 D CA -0.370 53.699 54.000 0.115 0.000 0.839 18 D CB 2.247 43.126 40.800 0.132 0.000 1.079 18 D HN 0.599 nan 8.370 nan 0.000 0.521 19 A N 3.294 126.261 122.820 0.244 0.000 2.167 19 A HA 0.043 4.366 4.320 0.005 0.000 0.214 19 A C 1.840 179.540 177.584 0.194 0.000 1.151 19 A CA 0.462 52.614 52.037 0.192 0.000 0.735 19 A CB 0.153 19.260 19.000 0.178 0.000 0.802 19 A HN 0.476 nan 8.150 nan 0.000 0.467 20 V N -0.412 119.669 119.914 0.278 0.000 2.379 20 V HA -0.089 4.035 4.120 0.005 0.000 0.243 20 V C 2.346 178.547 176.094 0.179 0.000 1.035 20 V CA 1.724 64.163 62.300 0.231 0.000 1.035 20 V CB -0.537 31.478 31.823 0.320 0.000 0.673 20 V HN 0.514 nan 8.190 nan 0.000 0.457 21 R N 0.048 120.665 120.500 0.194 0.000 2.290 21 R HA 0.279 4.623 4.340 0.005 0.000 0.197 21 R C 1.309 177.669 176.300 0.100 0.000 0.913 21 R CA 0.620 56.800 56.100 0.133 0.000 1.040 21 R CB 0.301 30.681 30.300 0.132 0.000 0.992 21 R HN 0.540 nan 8.270 nan 0.000 0.500 22 G N 2.133 110.994 108.800 0.102 0.000 2.324 22 G HA2 -0.276 3.687 3.960 0.005 0.000 0.292 22 G HA3 -0.276 3.687 3.960 0.005 0.000 0.292 22 G C -0.209 174.727 174.900 0.059 0.000 1.079 22 G CA 0.533 45.678 45.100 0.073 0.000 1.026 22 G HN 0.432 nan 8.290 nan 0.000 0.506 23 S N -1.300 114.437 115.700 0.062 0.000 2.596 23 S HA 0.885 5.359 4.470 0.005 0.000 0.270 23 S C -2.952 171.665 174.600 0.028 0.000 1.155 23 S CA -1.284 56.944 58.200 0.046 0.000 0.827 23 S CB 3.089 66.323 63.200 0.058 0.000 1.130 23 S HN 0.229 nan 8.310 nan 0.000 0.467 24 P HA 0.302 nan 4.420 nan 0.000 0.267 24 P C -0.796 176.487 177.300 -0.029 0.000 1.200 24 P CA -0.030 63.059 63.100 -0.018 0.000 0.772 24 P CB 0.140 31.833 31.700 -0.012 0.000 0.855 25 A N 4.102 126.847 122.820 -0.125 0.000 2.316 25 A HA 0.454 4.778 4.320 0.005 0.000 0.311 25 A C 0.283 177.773 177.584 -0.156 0.000 1.339 25 A CA -0.612 51.266 52.037 -0.265 0.000 0.960 25 A CB -0.699 17.845 19.000 -0.761 0.000 1.152 25 A HN 0.443 nan 8.150 nan 0.000 0.547 26 I N 1.869 122.457 120.570 0.029 0.000 2.428 26 I HA 0.228 4.401 4.170 0.005 0.000 0.296 26 I C 0.805 176.958 176.117 0.061 0.000 0.985 26 I CA -0.437 60.879 61.300 0.027 0.000 1.260 26 I CB 1.062 39.085 38.000 0.040 0.000 1.389 26 I HN 0.802 nan 8.210 nan 0.000 0.484 27 N N 2.793 121.500 118.700 0.013 0.000 2.754 27 N HA -0.149 4.594 4.740 0.005 0.000 0.248 27 N C -0.956 174.572 175.510 0.031 0.000 1.093 27 N CA 0.306 53.367 53.050 0.018 0.000 0.699 27 N CB -0.761 37.743 38.487 0.028 0.000 1.016 27 N HN 0.319 nan 8.380 nan 0.000 0.552 28 V N 0.507 120.404 119.914 -0.028 0.000 2.461 28 V HA 0.614 4.737 4.120 0.005 0.000 0.275 28 V C 1.121 177.184 176.094 -0.052 0.000 1.047 28 V CA -0.306 61.957 62.300 -0.062 0.000 0.955 28 V CB 1.060 32.748 31.823 -0.225 0.000 0.988 28 V HN 0.424 nan 8.190 nan 0.000 0.471 29 A N 5.509 128.324 122.820 -0.009 0.000 2.401 29 A HA 0.628 4.952 4.320 0.005 0.000 0.259 29 A C -0.355 177.226 177.584 -0.005 0.000 1.103 29 A CA -0.198 51.836 52.037 -0.007 0.000 0.789 29 A CB 0.465 19.514 19.000 0.082 0.000 1.035 29 A HN 0.726 nan 8.150 nan 0.000 0.491 30 V N 4.464 124.325 119.914 -0.089 0.000 2.577 30 V HA 0.372 4.495 4.120 0.005 0.000 0.303 30 V C -0.604 175.365 176.094 -0.209 0.000 1.042 30 V CA -0.564 61.690 62.300 -0.078 0.000 0.872 30 V CB 1.601 33.362 31.823 -0.103 0.000 0.998 30 V HN 0.964 nan 8.190 nan 0.000 0.423 31 H N 2.931 121.938 119.070 -0.105 0.000 2.529 31 H HA 0.644 5.203 4.556 0.006 0.000 0.348 31 H C -1.130 174.029 175.328 -0.281 0.000 1.079 31 H CA -0.518 55.395 56.048 -0.226 0.000 1.198 31 H CB 2.596 32.242 29.762 -0.195 0.000 1.521 31 H HN 0.416 nan 8.280 nan 0.000 0.514 32 V N 4.698 124.436 119.914 -0.292 0.000 2.513 32 V HA 0.347 4.471 4.120 0.005 0.000 0.299 32 V C -0.541 175.364 176.094 -0.316 0.000 1.035 32 V CA -0.630 61.591 62.300 -0.132 0.000 0.889 32 V CB 1.100 32.980 31.823 0.095 0.000 0.988 32 V HN 0.476 nan 8.190 nan 0.000 0.440 33 F N 2.628 122.644 119.950 0.110 0.000 2.561 33 F HA 0.752 5.282 4.527 0.005 0.000 0.321 33 F C 0.150 176.048 175.800 0.164 0.000 1.065 33 F CA -0.831 57.265 58.000 0.160 0.000 0.934 33 F CB 1.923 40.951 39.000 0.047 0.000 1.215 33 F HN 0.325 nan 8.300 nan 0.000 0.471 34 R N 1.731 122.435 120.500 0.340 0.000 2.621 34 R HA 0.367 4.710 4.340 0.005 0.000 0.292 34 R C -1.020 175.303 176.300 0.037 0.000 0.969 34 R CA -0.920 55.125 56.100 -0.092 0.000 0.887 34 R CB 1.683 31.732 30.300 -0.419 0.000 1.180 34 R HN 0.740 nan 8.270 nan 0.000 0.450 35 K N 2.995 123.268 120.400 -0.212 0.000 2.383 35 K HA 0.231 4.554 4.320 0.005 0.000 0.286 35 K C -0.520 175.906 176.600 -0.290 0.000 1.051 35 K CA -0.050 55.951 56.287 -0.476 0.000 0.974 35 K CB 0.924 32.975 32.500 -0.749 0.000 0.968 35 K HN 0.658 nan 8.250 nan 0.000 0.475 36 A N 3.547 126.236 122.820 -0.219 0.000 2.259 36 A HA 0.425 4.748 4.320 0.005 0.000 0.278 36 A C 1.158 178.653 177.584 -0.150 0.000 1.107 36 A CA 0.367 52.322 52.037 -0.136 0.000 0.828 36 A CB 0.414 19.367 19.000 -0.078 0.000 1.111 36 A HN 0.939 nan 8.150 nan 0.000 0.498 37 A N -0.039 122.721 122.820 -0.100 0.000 1.978 37 A HA -0.130 4.193 4.320 0.005 0.000 0.220 37 A C 1.302 178.829 177.584 -0.096 0.000 1.170 37 A CA 2.077 54.060 52.037 -0.090 0.000 0.636 37 A CB -0.640 18.325 19.000 -0.059 0.000 0.810 37 A HN 0.871 nan 8.150 nan 0.000 0.448 38 D N -1.980 118.364 120.400 -0.094 0.000 2.319 38 D HA 0.130 4.773 4.640 0.005 0.000 0.230 38 D C -0.292 175.931 176.300 -0.129 0.000 1.094 38 D CA 0.539 54.484 54.000 -0.092 0.000 0.856 38 D CB -0.396 40.364 40.800 -0.066 0.000 0.915 38 D HN 0.295 nan 8.370 nan 0.000 0.517 39 D N -0.626 119.664 120.400 -0.183 0.000 3.079 39 D HA -0.159 4.484 4.640 0.005 0.000 0.214 39 D C -0.267 175.824 176.300 -0.348 0.000 1.145 39 D CA 1.505 55.343 54.000 -0.270 0.000 0.958 39 D CB -1.708 38.965 40.800 -0.212 0.000 1.117 39 D HN 0.590 nan 8.370 nan 0.000 0.416 40 T N -3.376 111.017 114.554 -0.269 0.000 2.918 40 T HA 0.482 4.835 4.350 0.005 0.000 0.283 40 T C 0.188 174.721 174.700 -0.278 0.000 1.001 40 T CA -0.678 61.280 62.100 -0.236 0.000 1.041 40 T CB 0.935 69.754 68.868 -0.082 0.000 1.028 40 T HN 0.197 nan 8.240 nan 0.000 0.511 41 W N 1.547 122.809 121.300 -0.063 0.000 2.387 41 W HA 0.360 5.024 4.660 0.008 0.000 0.310 41 W C 0.596 177.165 176.519 0.084 0.000 1.181 41 W CA -0.709 56.611 57.345 -0.042 0.000 1.333 41 W CB 0.461 29.795 29.460 -0.210 0.000 1.286 41 W HN 0.618 nan 8.180 nan 0.000 0.455 42 E N 4.831 125.256 120.200 0.375 0.000 2.216 42 E HA 0.220 4.573 4.350 0.005 0.000 0.279 42 E C -2.146 174.718 176.600 0.441 0.000 0.997 42 E CA -2.024 54.568 56.400 0.321 0.000 0.817 42 E CB 1.008 30.821 29.700 0.188 0.000 1.096 42 E HN -0.046 nan 8.360 nan 0.000 0.393 43 P HA -0.066 nan 4.420 nan 0.000 0.265 43 P C -0.691 176.695 177.300 0.143 0.000 1.193 43 P CA 0.435 63.619 63.100 0.139 0.000 0.765 43 P CB 0.323 32.075 31.700 0.086 0.000 0.823 44 F N 3.124 123.018 119.950 -0.093 0.000 2.549 44 F HA 0.587 5.116 4.527 0.002 0.000 0.275 44 F C 0.163 175.926 175.800 -0.062 0.000 0.990 44 F CA 0.570 58.565 58.000 -0.008 0.000 1.274 44 F CB 0.417 39.486 39.000 0.115 0.000 1.064 44 F HN 0.397 nan 8.300 nan 0.000 0.715 45 A N -0.340 122.400 122.820 -0.133 0.000 2.586 45 A HA 0.649 4.972 4.320 0.005 0.000 0.291 45 A C -1.158 176.291 177.584 -0.225 0.000 1.062 45 A CA 0.044 51.944 52.037 -0.228 0.000 0.666 45 A CB 0.559 19.425 19.000 -0.223 0.000 1.281 45 A HN 0.549 nan 8.150 nan 0.000 0.421 46 S N -0.841 114.708 115.700 -0.251 0.000 2.588 46 S HA 0.978 5.451 4.470 0.005 0.000 0.269 46 S C -0.205 174.235 174.600 -0.267 0.000 1.157 46 S CA 0.076 58.068 58.200 -0.347 0.000 0.824 46 S CB 1.178 64.035 63.200 -0.572 0.000 1.126 46 S HN 2.714 nan 8.310 nan 0.000 0.464 47 G N 0.451 109.084 108.800 -0.277 0.000 2.428 47 G HA2 0.563 4.526 3.960 0.005 0.000 0.304 47 G HA3 0.563 4.526 3.960 0.005 0.000 0.304 47 G C -2.363 172.442 174.900 -0.158 0.000 1.303 47 G CA -0.881 44.110 45.100 -0.182 0.000 0.825 47 G HN 0.668 nan 8.290 nan 0.000 0.484 48 K N 0.679 121.016 120.400 -0.106 0.000 2.422 48 K HA 0.562 4.885 4.320 0.005 0.000 0.251 48 K C -0.097 176.462 176.600 -0.069 0.000 0.933 48 K CA -0.584 55.655 56.287 -0.080 0.000 0.798 48 K CB 2.050 34.518 32.500 -0.053 0.000 1.238 48 K HN 0.902 nan 8.250 nan 0.000 0.428 49 T N -0.927 113.582 114.554 -0.075 0.000 2.930 49 T HA 0.086 4.439 4.350 0.005 0.000 0.306 49 T C 0.911 175.588 174.700 -0.038 0.000 1.045 49 T CA -0.447 61.611 62.100 -0.071 0.000 1.134 49 T CB 0.613 69.421 68.868 -0.100 0.000 0.961 49 T HN 0.571 nan 8.240 nan 0.000 0.545 50 S N 1.983 117.671 115.700 -0.020 0.000 2.632 50 S HA 0.218 4.691 4.470 0.005 0.000 0.267 50 S C 1.123 175.721 174.600 -0.002 0.000 1.193 50 S CA -0.852 57.347 58.200 -0.001 0.000 1.003 50 S CB 0.366 63.581 63.200 0.025 0.000 1.073 50 S HN 0.752 nan 8.310 nan 0.000 0.553 51 E N 0.704 120.907 120.200 0.005 0.000 2.338 51 E HA -0.069 4.284 4.350 0.005 0.000 0.197 51 E C 1.889 178.493 176.600 0.006 0.000 1.007 51 E CA 1.148 57.552 56.400 0.006 0.000 0.849 51 E CB -0.333 29.371 29.700 0.006 0.000 0.774 51 E HN 0.756 nan 8.360 nan 0.000 0.506 52 S N -0.840 114.866 115.700 0.010 0.000 2.593 52 S HA 0.198 4.671 4.470 0.005 0.000 0.217 52 S C 1.587 176.185 174.600 -0.004 0.000 0.966 52 S CA 0.521 58.728 58.200 0.012 0.000 0.914 52 S CB 0.333 63.554 63.200 0.034 0.000 0.776 52 S HN 0.272 nan 8.310 nan 0.000 0.523 53 G N 0.625 109.412 108.800 -0.022 0.000 2.162 53 G HA2 -0.240 3.723 3.960 0.005 0.000 0.260 53 G HA3 -0.240 3.723 3.960 0.005 0.000 0.260 53 G C -0.276 174.579 174.900 -0.075 0.000 0.976 53 G CA 0.324 45.388 45.100 -0.060 0.000 0.655 53 G HN 0.630 nan 8.290 nan 0.000 0.533 54 E N -0.783 119.387 120.200 -0.050 0.000 2.202 54 E HA 0.665 5.018 4.350 0.005 0.000 0.272 54 E C -0.832 175.698 176.600 -0.116 0.000 0.951 54 E CA -1.043 55.290 56.400 -0.111 0.000 0.813 54 E CB 2.210 31.878 29.700 -0.053 0.000 1.151 54 E HN 0.204 nan 8.360 nan 0.000 0.398 55 L N 3.365 124.443 121.223 -0.241 0.000 2.377 55 L HA 0.295 4.638 4.340 0.005 0.000 0.270 55 L C -1.283 175.418 176.870 -0.283 0.000 0.991 55 L CA -0.323 54.411 54.840 -0.176 0.000 0.851 55 L CB 0.602 42.576 42.059 -0.143 0.000 1.218 55 L HN 0.551 nan 8.230 nan 0.000 0.420 56 H N 3.201 122.236 119.070 -0.058 0.000 2.595 56 H HA 0.590 5.137 4.556 -0.014 0.000 0.346 56 H C 0.745 176.035 175.328 -0.064 0.000 1.181 56 H CA -0.040 55.975 56.048 -0.055 0.000 1.242 56 H CB 1.976 31.712 29.762 -0.043 0.000 1.652 56 H HN 0.787 nan 8.280 nan 0.000 0.548 57 G N 0.948 109.786 108.800 0.063 0.000 2.136 57 G HA2 -0.259 3.704 3.960 0.005 0.000 0.242 57 G HA3 -0.259 3.704 3.960 0.005 0.000 0.242 57 G C 1.074 175.942 174.900 -0.053 0.000 0.989 57 G CA 0.487 45.588 45.100 0.002 0.000 0.682 57 G HN 0.542 nan 8.290 nan 0.000 0.522 58 L N -0.889 120.286 121.223 -0.079 0.000 2.083 58 L HA 0.178 4.521 4.340 0.005 0.000 0.209 58 L C 1.727 178.510 176.870 -0.144 0.000 1.083 58 L CA 2.057 56.826 54.840 -0.118 0.000 0.752 58 L CB -0.086 41.900 42.059 -0.121 0.000 0.899 58 L HN 0.469 nan 8.230 nan 0.000 0.433 59 T N -2.383 112.101 114.554 -0.118 0.000 2.731 59 T HA 0.427 4.780 4.350 0.005 0.000 0.300 59 T C -0.861 173.823 174.700 -0.026 0.000 1.283 59 T CA -0.229 61.814 62.100 -0.095 0.000 1.005 59 T CB 1.652 70.507 68.868 -0.022 0.000 1.420 59 T HN 0.162 nan 8.240 nan 0.000 0.503 60 T N -0.814 113.765 114.554 0.043 0.000 2.930 60 T HA 0.552 4.905 4.350 0.005 0.000 0.290 60 T C 0.959 175.758 174.700 0.166 0.000 1.052 60 T CA -0.638 61.507 62.100 0.076 0.000 1.017 60 T CB 1.603 70.504 68.868 0.054 0.000 1.137 60 T HN 0.647 nan 8.240 nan 0.000 0.511 61 E N 0.517 120.808 120.200 0.150 0.000 2.049 61 E HA -0.216 4.137 4.350 0.005 0.000 0.198 61 E C 1.944 178.655 176.600 0.185 0.000 1.007 61 E CA 1.769 58.278 56.400 0.181 0.000 0.809 61 E CB -0.060 29.712 29.700 0.120 0.000 0.749 61 E HN 0.754 nan 8.360 nan 0.000 0.450 62 E N 0.360 120.642 120.200 0.137 0.000 2.085 62 E HA -0.236 4.117 4.350 0.005 0.000 0.194 62 E C 2.139 178.839 176.600 0.166 0.000 0.994 62 E CA 1.051 57.524 56.400 0.122 0.000 0.801 62 E CB -0.039 29.711 29.700 0.084 0.000 0.743 62 E HN 0.274 nan 8.360 nan 0.000 0.453 63 E N -0.106 120.216 120.200 0.204 0.000 2.158 63 E HA -0.127 4.227 4.350 0.005 0.000 0.191 63 E C 0.322 177.224 176.600 0.504 0.000 0.982 63 E CA 0.086 56.649 56.400 0.273 0.000 0.823 63 E CB 0.101 29.903 29.700 0.170 0.000 0.766 63 E HN 0.023 nan 8.360 nan 0.000 0.468 64 F N 3.318 123.438 119.950 0.283 0.000 2.626 64 F HA 0.155 4.685 4.527 0.006 0.000 0.353 64 F C 0.045 175.930 175.800 0.141 0.000 1.230 64 F CA -1.257 56.881 58.000 0.230 0.000 1.298 64 F CB -0.517 38.555 39.000 0.120 0.000 1.670 64 F HN -0.207 nan 8.300 nan 0.000 0.633 65 V N 0.377 120.409 119.914 0.197 0.000 3.489 65 V HA 0.302 4.425 4.120 0.005 0.000 0.297 65 V C 0.799 176.871 176.094 -0.036 0.000 1.071 65 V CA -1.044 61.292 62.300 0.060 0.000 1.074 65 V CB 0.521 32.407 31.823 0.104 0.000 1.188 65 V HN 0.419 nan 8.190 nan 0.000 0.458 66 E N 0.637 120.813 120.200 -0.039 0.000 2.437 66 E HA 0.435 4.788 4.350 0.005 0.000 0.263 66 E C 0.068 176.648 176.600 -0.033 0.000 1.030 66 E CA 1.261 57.635 56.400 -0.043 0.000 0.934 66 E CB 0.587 30.268 29.700 -0.031 0.000 0.943 66 E HN 1.298 nan 8.360 nan 0.000 0.444 67 G N 2.595 111.369 108.800 -0.043 0.000 2.315 67 G HA2 0.234 4.197 3.960 0.005 0.000 0.294 67 G HA3 0.234 4.197 3.960 0.005 0.000 0.294 67 G C -1.236 173.525 174.900 -0.233 0.000 1.300 67 G CA -0.771 44.194 45.100 -0.225 0.000 0.843 67 G HN 0.464 nan 8.290 nan 0.000 0.527 68 I N 0.935 121.292 120.570 -0.355 0.000 2.321 68 I HA 0.438 4.612 4.170 0.005 0.000 0.291 68 I C -0.901 175.017 176.117 -0.333 0.000 0.998 68 I CA -0.588 60.575 61.300 -0.227 0.000 1.227 68 I CB 1.115 39.038 38.000 -0.127 0.000 1.368 68 I HN 0.364 nan 8.210 nan 0.000 0.466 69 Y N 5.021 125.135 120.300 -0.309 0.000 2.468 69 Y HA 0.500 5.056 4.550 0.010 0.000 0.342 69 Y C 0.020 175.703 175.900 -0.362 0.000 1.021 69 Y CA -0.846 57.036 58.100 -0.363 0.000 1.079 69 Y CB 1.857 39.895 38.460 -0.704 0.000 1.226 69 Y HN 0.392 nan 8.280 nan 0.000 0.460 70 K N 1.854 122.178 120.400 -0.126 0.000 2.463 70 K HA 0.680 5.003 4.320 0.005 0.000 0.255 70 K C -2.052 174.536 176.600 -0.020 0.000 0.942 70 K CA -0.583 55.549 56.287 -0.260 0.000 0.814 70 K CB 1.277 33.233 32.500 -0.907 0.000 1.122 70 K HN 0.529 nan 8.250 nan 0.000 0.425 71 V N 4.501 124.448 119.914 0.054 0.000 2.328 71 V HA 0.224 4.347 4.120 0.005 0.000 0.278 71 V C -0.344 175.761 176.094 0.019 0.000 1.021 71 V CA -0.604 61.745 62.300 0.081 0.000 0.838 71 V CB 1.095 33.006 31.823 0.147 0.000 0.999 71 V HN 0.805 nan 8.190 nan 0.000 0.447 72 E N 6.013 126.227 120.200 0.022 0.000 2.133 72 E HA 0.512 4.866 4.350 0.005 0.000 0.274 72 E C -1.209 175.384 176.600 -0.012 0.000 0.930 72 E CA -0.614 55.755 56.400 -0.050 0.000 0.770 72 E CB 1.270 30.926 29.700 -0.073 0.000 1.104 72 E HN 0.657 nan 8.360 nan 0.000 0.403 73 I N 4.041 124.581 120.570 -0.050 0.000 2.339 73 I HA 0.153 4.326 4.170 0.005 0.000 0.290 73 I C -0.505 175.607 176.117 -0.008 0.000 0.994 73 I CA -0.839 60.430 61.300 -0.052 0.000 1.191 73 I CB 1.437 39.364 38.000 -0.121 0.000 1.343 73 I HN 0.418 nan 8.210 nan 0.000 0.458 74 D N 5.124 125.542 120.400 0.030 0.000 2.608 74 D HA 0.027 4.670 4.640 0.005 0.000 0.224 74 D C 1.647 177.987 176.300 0.067 0.000 1.123 74 D CA 0.079 54.128 54.000 0.082 0.000 1.030 74 D CB 0.589 41.453 40.800 0.106 0.000 1.093 74 D HN 0.629 nan 8.370 nan 0.000 0.497 75 T N -1.735 112.859 114.554 0.067 0.000 2.867 75 T HA -0.189 4.164 4.350 0.005 0.000 0.268 75 T C 1.748 176.593 174.700 0.242 0.000 1.057 75 T CA 0.714 62.871 62.100 0.095 0.000 1.136 75 T CB 0.212 69.164 68.868 0.140 0.000 0.874 75 T HN 0.204 nan 8.240 nan 0.000 0.466 76 K N 1.019 121.551 120.400 0.220 0.000 2.057 76 K HA -0.047 4.277 4.320 0.005 0.000 0.206 76 K C 2.570 179.282 176.600 0.187 0.000 1.050 76 K CA 1.395 57.818 56.287 0.228 0.000 0.935 76 K CB -0.339 32.229 32.500 0.114 0.000 0.715 76 K HN 0.314 nan 8.250 nan 0.000 0.439 77 S N 0.097 115.875 115.700 0.131 0.000 2.368 77 S HA -0.180 4.293 4.470 0.005 0.000 0.225 77 S C 1.560 176.207 174.600 0.077 0.000 1.030 77 S CA 1.306 59.561 58.200 0.092 0.000 0.999 77 S CB -0.500 62.748 63.200 0.080 0.000 0.844 77 S HN 0.430 nan 8.310 nan 0.000 0.459 78 Y N 0.817 121.075 120.300 -0.070 0.000 2.097 78 Y HA -0.234 4.324 4.550 0.013 0.000 0.282 78 Y C 1.901 177.694 175.900 -0.178 0.000 1.152 78 Y CA 1.515 59.493 58.100 -0.203 0.000 1.136 78 Y CB -0.618 37.598 38.460 -0.407 0.000 0.975 78 Y HN 0.302 nan 8.280 nan 0.000 0.498 79 W N 0.477 121.782 121.300 0.009 0.000 2.418 79 W HA -0.120 4.544 4.660 0.007 0.000 0.292 79 W C 2.334 178.804 176.519 -0.083 0.000 1.213 79 W CA 0.624 57.929 57.345 -0.066 0.000 1.283 79 W CB -0.133 29.366 29.460 0.066 0.000 1.119 79 W HN -0.172 nan 8.180 nan 0.000 0.542 80 K N 0.489 121.000 120.400 0.185 0.000 2.032 80 K HA -0.134 4.189 4.320 0.005 0.000 0.209 80 K C 2.057 178.679 176.600 0.037 0.000 1.048 80 K CA 1.654 58.000 56.287 0.099 0.000 0.927 80 K CB -1.264 31.279 32.500 0.072 0.000 0.712 80 K HN 0.158 nan 8.250 nan 0.000 0.441 81 A N 0.679 123.486 122.820 -0.021 0.000 2.121 81 A HA -0.036 4.287 4.320 0.005 0.000 0.218 81 A C 1.739 179.272 177.584 -0.086 0.000 1.154 81 A CA 0.788 52.790 52.037 -0.059 0.000 0.679 81 A CB -0.406 18.547 19.000 -0.077 0.000 0.795 81 A HN 0.218 nan 8.150 nan 0.000 0.458 82 L N -0.622 120.535 121.223 -0.110 0.000 2.688 82 L HA 0.252 4.595 4.340 0.005 0.000 0.234 82 L C 1.413 178.294 176.870 0.018 0.000 1.192 82 L CA 0.275 55.072 54.840 -0.071 0.000 0.984 82 L CB -0.482 41.502 42.059 -0.124 0.000 1.232 82 L HN 0.481 nan 8.230 nan 0.000 0.465 83 G N 1.199 110.010 108.800 0.018 0.000 2.225 83 G HA2 -0.299 3.664 3.960 0.005 0.000 0.267 83 G HA3 -0.299 3.664 3.960 0.005 0.000 0.267 83 G C 0.012 174.947 174.900 0.059 0.000 1.024 83 G CA 0.289 45.409 45.100 0.034 0.000 0.784 83 G HN 0.405 nan 8.290 nan 0.000 0.507 84 I N 0.017 120.645 120.570 0.097 0.000 2.509 84 I HA 0.434 4.607 4.170 0.005 0.000 0.293 84 I C 0.350 176.526 176.117 0.099 0.000 1.020 84 I CA -0.784 60.581 61.300 0.108 0.000 1.088 84 I CB 2.240 40.349 38.000 0.181 0.000 1.267 84 I HN 0.064 nan 8.210 nan 0.000 0.430 85 S N 7.458 123.186 115.700 0.047 0.000 2.409 85 S HA 0.437 4.910 4.470 0.005 0.000 0.308 85 S C -2.075 172.489 174.600 -0.060 0.000 1.080 85 S CA -1.149 57.061 58.200 0.018 0.000 1.081 85 S CB 0.022 63.235 63.200 0.021 0.000 1.009 85 S HN 0.380 nan 8.310 nan 0.000 0.502 86 P HA 0.333 nan 4.420 nan 0.000 0.286 86 P C 0.426 177.518 177.300 -0.347 0.000 1.292 86 P CA -0.751 62.183 63.100 -0.277 0.000 0.842 86 P CB 0.697 32.337 31.700 -0.100 0.000 1.207 87 F N 0.184 119.682 119.950 -0.753 0.000 2.147 87 F HA 0.050 4.579 4.527 0.004 0.000 0.291 87 F C 1.001 176.518 175.800 -0.471 0.000 1.093 87 F CA 1.026 58.564 58.000 -0.770 0.000 1.263 87 F CB -0.663 37.692 39.000 -1.074 0.000 1.036 87 F HN 0.278 nan 8.300 nan 0.000 0.481 88 H N 0.373 119.398 119.070 -0.074 0.000 2.505 88 H HA 0.160 4.721 4.556 0.008 0.000 0.351 88 H C 1.245 176.483 175.328 -0.150 0.000 1.151 88 H CA -0.137 55.854 56.048 -0.096 0.000 1.339 88 H CB 0.696 30.567 29.762 0.182 0.000 1.483 88 H HN 0.044 nan 8.280 nan 0.000 0.558 89 E N 1.166 121.268 120.200 -0.163 0.000 2.107 89 E HA -0.059 4.294 4.350 0.005 0.000 0.191 89 E C -0.051 176.440 176.600 -0.182 0.000 0.982 89 E CA 1.183 57.423 56.400 -0.267 0.000 0.809 89 E CB 0.048 29.442 29.700 -0.510 0.000 0.756 89 E HN 0.771 nan 8.360 nan 0.000 0.459 90 H N -3.052 116.049 119.070 0.052 0.000 2.917 90 H HA 0.658 5.217 4.556 0.004 0.000 0.299 90 H C -1.403 173.844 175.328 -0.135 0.000 1.418 90 H CA -0.763 55.270 56.048 -0.025 0.000 1.138 90 H CB 0.692 30.431 29.762 -0.038 0.000 1.830 90 H HN -0.005 nan 8.280 nan 0.000 0.514 91 A N 0.464 123.221 122.820 -0.106 0.000 2.318 91 A HA 0.618 4.941 4.320 0.005 0.000 0.317 91 A C -0.840 176.656 177.584 -0.147 0.000 1.159 91 A CA -0.675 51.082 52.037 -0.466 0.000 0.799 91 A CB 0.725 19.082 19.000 -1.072 0.000 1.194 91 A HN 0.625 nan 8.150 nan 0.000 0.479 92 E N 1.004 121.193 120.200 -0.019 0.000 2.222 92 E HA 0.556 4.909 4.350 0.005 0.000 0.267 92 E C -1.407 175.226 176.600 0.054 0.000 0.884 92 E CA -0.728 55.663 56.400 -0.014 0.000 0.764 92 E CB 2.514 32.191 29.700 -0.040 0.000 1.169 92 E HN 0.372 nan 8.360 nan 0.000 0.413 93 V N 3.367 123.321 119.914 0.067 0.000 2.407 93 V HA 0.340 4.463 4.120 0.005 0.000 0.291 93 V C -0.611 175.627 176.094 0.240 0.000 1.018 93 V CA -0.777 61.620 62.300 0.162 0.000 0.842 93 V CB 1.603 33.525 31.823 0.165 0.000 0.996 93 V HN 0.399 nan 8.190 nan 0.000 0.426 94 V N 6.503 126.566 119.914 0.249 0.000 2.487 94 V HA 0.752 4.875 4.120 0.005 0.000 0.298 94 V C -0.626 175.676 176.094 0.347 0.000 1.028 94 V CA -0.569 61.854 62.300 0.206 0.000 0.860 94 V CB 1.368 33.276 31.823 0.143 0.000 0.991 94 V HN 0.837 nan 8.190 nan 0.000 0.427 95 F N 0.811 120.835 119.950 0.123 0.000 2.665 95 F HA 0.687 5.223 4.527 0.014 0.000 0.308 95 F C -0.382 175.481 175.800 0.104 0.000 1.112 95 F CA -0.869 57.190 58.000 0.097 0.000 0.972 95 F CB 1.047 40.086 39.000 0.065 0.000 1.295 95 F HN 0.264 nan 8.300 nan 0.000 0.440 96 T N 2.371 117.038 114.554 0.188 0.000 2.884 96 T HA 0.660 5.013 4.350 0.005 0.000 0.298 96 T C -0.080 174.723 174.700 0.171 0.000 0.998 96 T CA 0.231 62.391 62.100 0.100 0.000 1.124 96 T CB 0.937 69.857 68.868 0.087 0.000 0.931 96 T HN 0.939 nan 8.240 nan 0.000 0.531 97 A N 3.366 126.206 122.820 0.033 0.000 2.365 97 A HA 0.685 5.008 4.320 0.005 0.000 0.318 97 A C 0.550 178.078 177.584 -0.094 0.000 1.091 97 A CA -0.887 51.075 52.037 -0.124 0.000 0.763 97 A CB 0.591 19.194 19.000 -0.662 0.000 1.248 97 A HN 0.811 nan 8.150 nan 0.000 0.442 98 N N 0.697 119.422 118.700 0.043 0.000 2.782 98 N HA -0.178 4.565 4.740 0.005 0.000 0.251 98 N C 0.299 175.816 175.510 0.012 0.000 1.101 98 N CA 1.338 54.390 53.050 0.003 0.000 0.764 98 N CB -0.825 37.560 38.487 -0.170 0.000 1.122 98 N HN 0.937 nan 8.380 nan 0.000 0.561 99 D N -0.958 119.467 120.400 0.040 0.000 2.363 99 D HA 0.019 4.662 4.640 0.005 0.000 0.220 99 D C 0.385 176.701 176.300 0.028 0.000 0.994 99 D CA 0.548 54.564 54.000 0.027 0.000 0.890 99 D CB -0.095 40.724 40.800 0.030 0.000 0.906 99 D HN 0.142 nan 8.370 nan 0.000 0.530 100 S N -0.301 115.421 115.700 0.037 0.000 2.711 100 S HA 0.570 5.043 4.470 0.005 0.000 0.247 100 S C 0.480 175.094 174.600 0.023 0.000 1.079 100 S CA -0.163 58.053 58.200 0.027 0.000 1.050 100 S CB 0.819 64.036 63.200 0.029 0.000 0.885 100 S HN 0.745 nan 8.310 nan 0.000 0.498 101 G N 2.801 111.614 108.800 0.022 0.000 2.661 101 G HA2 -0.085 3.878 3.960 0.005 0.000 0.685 101 G HA3 -0.085 3.878 3.960 0.005 0.000 0.685 101 G C -3.461 171.456 174.900 0.027 0.000 1.298 101 G CA -1.356 43.756 45.100 0.020 0.000 0.855 101 G HN 0.097 nan 8.290 nan 0.000 0.560 102 P HA 0.356 nan 4.420 nan 0.000 0.267 102 P C -0.207 177.120 177.300 0.044 0.000 1.205 102 P CA 0.232 63.363 63.100 0.051 0.000 0.765 102 P CB 0.635 32.371 31.700 0.061 0.000 0.828 103 R N 2.697 123.242 120.500 0.075 0.000 2.867 103 R HA 0.515 4.859 4.340 0.005 0.000 0.268 103 R C 0.241 176.508 176.300 -0.054 0.000 1.014 103 R CA -1.022 55.027 56.100 -0.086 0.000 0.946 103 R CB 1.764 31.858 30.300 -0.343 0.000 1.208 103 R HN 0.462 nan 8.270 nan 0.000 0.477 104 R N 1.046 121.430 120.500 -0.192 0.000 2.346 104 R HA 0.417 4.760 4.340 0.005 0.000 0.311 104 R C -0.872 175.258 176.300 -0.284 0.000 0.983 104 R CA -0.467 55.591 56.100 -0.070 0.000 0.880 104 R CB 1.085 31.368 30.300 -0.028 0.000 1.100 104 R HN 0.439 nan 8.270 nan 0.000 0.453 105 Y N 0.385 120.724 120.300 0.065 0.000 2.350 105 Y HA 0.283 4.835 4.550 0.002 0.000 0.338 105 Y C 0.155 176.022 175.900 -0.055 0.000 0.961 105 Y CA -0.642 57.456 58.100 -0.003 0.000 1.100 105 Y CB 2.446 40.928 38.460 0.036 0.000 1.179 105 Y HN 0.408 nan 8.280 nan 0.000 0.454 106 T N 5.263 119.832 114.554 0.026 0.000 2.770 106 T HA 0.495 4.848 4.350 0.005 0.000 0.283 106 T C -0.490 174.182 174.700 -0.048 0.000 0.988 106 T CA -0.532 61.554 62.100 -0.023 0.000 0.957 106 T CB 0.460 69.304 68.868 -0.040 0.000 0.930 106 T HN 0.264 nan 8.240 nan 0.000 0.443 107 I N 3.389 123.921 120.570 -0.063 0.000 2.328 107 I HA 0.550 4.723 4.170 0.005 0.000 0.287 107 I C 0.397 176.477 176.117 -0.061 0.000 1.012 107 I CA -0.918 60.337 61.300 -0.076 0.000 1.195 107 I CB 0.501 38.460 38.000 -0.068 0.000 1.350 107 I HN 0.652 nan 8.210 nan 0.000 0.464 108 A N 5.586 128.378 122.820 -0.046 0.000 2.337 108 A HA 0.936 5.259 4.320 0.005 0.000 0.329 108 A C -0.364 177.210 177.584 -0.016 0.000 1.146 108 A CA -0.489 51.525 52.037 -0.038 0.000 0.800 108 A CB 1.466 20.449 19.000 -0.028 0.000 1.220 108 A HN 0.808 nan 8.150 nan 0.000 0.472 109 A N 1.346 124.153 122.820 -0.023 0.000 2.422 109 A HA 0.677 5.001 4.320 0.005 0.000 0.302 109 A C -1.416 176.175 177.584 0.012 0.000 1.041 109 A CA -0.414 51.628 52.037 0.008 0.000 0.708 109 A CB 1.265 20.244 19.000 -0.035 0.000 1.257 109 A HN 1.579 nan 8.150 nan 0.000 0.414 110 L N 2.999 124.266 121.223 0.075 0.000 2.325 110 L HA 0.699 5.042 4.340 0.005 0.000 0.281 110 L C -1.309 175.666 176.870 0.174 0.000 1.004 110 L CA -0.248 54.646 54.840 0.091 0.000 0.823 110 L CB 0.966 43.077 42.059 0.086 0.000 1.236 110 L HN 0.623 nan 8.230 nan 0.000 0.415 111 L N 4.326 125.668 121.223 0.200 0.000 2.329 111 L HA 0.705 5.048 4.340 0.005 0.000 0.279 111 L C -0.091 177.126 176.870 0.578 0.000 1.014 111 L CA -0.390 54.682 54.840 0.386 0.000 0.814 111 L CB 1.811 44.058 42.059 0.314 0.000 1.257 111 L HN 0.634 nan 8.230 nan 0.000 0.424 112 S N 1.759 117.778 115.700 0.531 0.000 2.632 112 S HA 0.458 4.932 4.470 0.005 0.000 0.289 112 S C -2.096 172.467 174.600 -0.061 0.000 1.115 112 S CA -1.027 57.343 58.200 0.284 0.000 0.889 112 S CB 2.311 65.604 63.200 0.155 0.000 1.116 112 S HN 0.361 nan 8.310 nan 0.000 0.486 113 P HA -0.035 nan 4.420 nan 0.000 0.218 113 P C 0.012 177.170 177.300 -0.237 0.000 1.148 113 P CA 1.335 63.954 63.100 -0.801 0.000 0.822 113 P CB 0.048 31.390 31.700 -0.598 0.000 0.784 114 Y N -2.027 118.225 120.300 -0.080 0.000 2.660 114 Y HA 0.456 5.009 4.550 0.004 0.000 0.254 114 Y C 0.625 176.618 175.900 0.155 0.000 1.176 114 Y CA -0.106 57.991 58.100 -0.005 0.000 1.195 114 Y CB 0.624 38.982 38.460 -0.170 0.000 1.190 114 Y HN -0.184 nan 8.280 nan 0.000 0.535 115 S N 0.082 116.001 115.700 0.364 0.000 2.543 115 S HA 0.628 5.102 4.470 0.005 0.000 0.274 115 S C -1.792 172.968 174.600 0.266 0.000 1.149 115 S CA -0.533 57.817 58.200 0.249 0.000 0.866 115 S CB 0.700 63.970 63.200 0.117 0.000 1.111 115 S HN 0.195 nan 8.310 nan 0.000 0.457 116 Y N -0.151 120.181 120.300 0.053 0.000 2.588 116 Y HA 0.863 5.414 4.550 0.002 0.000 0.343 116 Y C -0.772 175.139 175.900 0.018 0.000 1.065 116 Y CA -0.965 57.160 58.100 0.041 0.000 1.038 116 Y CB 1.172 39.637 38.460 0.007 0.000 1.297 116 Y HN 0.440 nan 8.280 nan 0.000 0.467 117 S N 1.101 116.913 115.700 0.187 0.000 2.513 117 S HA 0.721 5.194 4.470 0.005 0.000 0.299 117 S C -0.986 173.716 174.600 0.170 0.000 1.087 117 S CA -0.750 57.513 58.200 0.105 0.000 1.012 117 S CB 1.851 65.086 63.200 0.058 0.000 1.044 117 S HN 0.830 nan 8.310 nan 0.000 0.485 118 T N 1.181 115.815 114.554 0.134 0.000 2.909 118 T HA 0.722 5.075 4.350 0.005 0.000 0.299 118 T C -0.984 173.747 174.700 0.052 0.000 1.073 118 T CA -0.272 61.892 62.100 0.106 0.000 0.999 118 T CB 1.843 70.798 68.868 0.144 0.000 1.098 118 T HN 0.564 nan 8.240 nan 0.000 0.477 119 T N 1.548 116.115 114.554 0.021 0.000 2.864 119 T HA 0.799 5.152 4.350 0.005 0.000 0.299 119 T C -1.546 173.137 174.700 -0.030 0.000 1.166 119 T CA -0.300 61.800 62.100 -0.001 0.000 1.007 119 T CB 1.385 70.253 68.868 -0.000 0.000 1.219 119 T HN 0.957 nan 8.240 nan 0.000 0.506 120 A N 1.905 124.699 122.820 -0.043 0.000 2.365 120 A HA 0.783 5.106 4.320 0.005 0.000 0.318 120 A C -1.150 176.403 177.584 -0.053 0.000 1.091 120 A CA -0.544 51.450 52.037 -0.071 0.000 0.763 120 A CB 1.486 20.419 19.000 -0.112 0.000 1.248 120 A HN 0.697 nan 8.150 nan 0.000 0.442 121 V N 2.755 122.634 119.914 -0.058 0.000 2.378 121 V HA 0.446 4.569 4.120 0.005 0.000 0.288 121 V C -0.530 175.499 176.094 -0.108 0.000 1.016 121 V CA -0.472 61.789 62.300 -0.064 0.000 0.840 121 V CB 1.239 33.032 31.823 -0.050 0.000 0.994 121 V HN 0.625 nan 8.190 nan 0.000 0.431 122 V N 4.525 124.355 119.914 -0.141 0.000 2.409 122 V HA 0.672 4.796 4.120 0.005 0.000 0.291 122 V C 0.293 176.260 176.094 -0.212 0.000 1.020 122 V CA -0.315 61.820 62.300 -0.276 0.000 0.848 122 V CB 1.883 33.535 31.823 -0.286 0.000 0.990 122 V HN 0.997 nan 8.190 nan 0.000 0.430 123 T N 0.741 115.157 114.554 -0.230 0.000 2.908 123 T HA 0.526 4.880 4.350 0.005 0.000 0.290 123 T C -0.612 174.006 174.700 -0.137 0.000 1.034 123 T CA -0.827 61.189 62.100 -0.140 0.000 1.010 123 T CB 2.079 70.893 68.868 -0.090 0.000 1.068 123 T HN 0.429 nan 8.240 nan 0.000 0.481 124 N N 3.066 121.715 118.700 -0.084 0.000 2.469 124 N HA 0.447 5.190 4.740 0.005 0.000 0.253 124 N C -1.974 173.515 175.510 -0.035 0.000 0.970 124 N CA -1.509 51.505 53.050 -0.059 0.000 0.940 124 N CB 0.694 39.155 38.487 -0.043 0.000 1.128 124 N HN 0.642 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 -0.008 0.000 0.800 125 P CB 0.000 31.704 31.700 0.006 0.000 0.726