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 3hj0_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 0.000 177.349 177.300 0.081 0.000 1.155 11 P CA 0.000 63.184 63.100 0.140 0.000 0.800 11 P CB 0.000 31.882 31.700 0.304 0.000 0.726 12 L N 1.451 122.603 121.223 -0.119 0.000 2.482 12 L HA 0.750 5.092 4.340 0.003 0.000 0.269 12 L C -1.143 175.658 176.870 -0.115 0.000 0.967 12 L CA -0.545 54.195 54.840 -0.166 0.000 0.851 12 L CB 2.020 43.763 42.059 -0.526 0.000 1.242 12 L HN 0.136 nan 8.230 nan 0.000 0.404 13 M N 5.094 124.647 119.600 -0.079 0.000 2.464 13 M HA 0.782 5.264 4.480 0.003 0.000 0.308 13 M C -1.798 174.417 176.300 -0.143 0.000 1.127 13 M CA -0.662 54.547 55.300 -0.151 0.000 0.913 13 M CB 2.087 34.604 32.600 -0.138 0.000 1.689 13 M HN 0.375 nan 8.290 nan 0.000 0.445 14 V N 3.777 123.576 119.914 -0.192 0.000 2.540 14 V HA 0.559 4.681 4.120 0.003 0.000 0.302 14 V C -0.936 175.056 176.094 -0.170 0.000 1.035 14 V CA -0.747 61.465 62.300 -0.146 0.000 0.873 14 V CB 1.941 33.692 31.823 -0.121 0.000 0.992 14 V HN 0.829 nan 8.190 nan 0.000 0.428 15 K N 3.500 123.823 120.400 -0.129 0.000 2.426 15 K HA 0.818 5.140 4.320 0.003 0.000 0.254 15 K C -1.736 174.802 176.600 -0.104 0.000 0.936 15 K CA -0.442 55.776 56.287 -0.114 0.000 0.801 15 K CB 2.085 34.535 32.500 -0.085 0.000 1.139 15 K HN 0.485 nan 8.250 nan 0.000 0.424 16 V N 5.467 125.308 119.914 -0.120 0.000 2.638 16 V HA 0.508 4.630 4.120 0.003 0.000 0.306 16 V C -0.693 175.319 176.094 -0.137 0.000 1.052 16 V CA -0.889 61.322 62.300 -0.149 0.000 0.885 16 V CB 1.516 33.200 31.823 -0.232 0.000 0.999 16 V HN 0.707 nan 8.190 nan 0.000 0.424 17 L N 2.905 124.065 121.223 -0.105 0.000 2.341 17 L HA 0.671 5.013 4.340 0.003 0.000 0.267 17 L C -0.906 175.936 176.870 -0.047 0.000 1.009 17 L CA -0.574 54.231 54.840 -0.059 0.000 0.819 17 L CB 2.377 44.429 42.059 -0.012 0.000 1.323 17 L HN 0.590 nan 8.230 nan 0.000 0.425 18 D N 1.050 121.454 120.400 0.006 0.000 2.381 18 D HA 0.370 5.012 4.640 0.003 0.000 0.235 18 D C 0.285 176.683 176.300 0.164 0.000 1.068 18 D CA -0.344 53.715 54.000 0.099 0.000 0.832 18 D CB 2.296 43.165 40.800 0.116 0.000 1.101 18 D HN 0.611 nan 8.370 nan 0.000 0.515 19 A N 3.291 126.246 122.820 0.224 0.000 2.208 19 A HA 0.059 4.381 4.320 0.003 0.000 0.209 19 A C 1.783 179.480 177.584 0.187 0.000 1.161 19 A CA 0.390 52.535 52.037 0.181 0.000 0.782 19 A CB 0.195 19.299 19.000 0.172 0.000 0.816 19 A HN 0.474 nan 8.150 nan 0.000 0.477 20 V N -0.176 119.897 119.914 0.265 0.000 2.500 20 V HA -0.095 4.027 4.120 0.003 0.000 0.243 20 V C 2.353 178.551 176.094 0.173 0.000 1.039 20 V CA 1.662 64.097 62.300 0.225 0.000 1.053 20 V CB -0.526 31.480 31.823 0.305 0.000 0.695 20 V HN 0.554 nan 8.190 nan 0.000 0.463 21 R N 0.427 121.038 120.500 0.185 0.000 2.254 21 R HA 0.288 4.630 4.340 0.003 0.000 0.195 21 R C 1.405 177.762 176.300 0.095 0.000 0.957 21 R CA 0.681 56.859 56.100 0.129 0.000 1.024 21 R CB 0.089 30.466 30.300 0.129 0.000 0.952 21 R HN 0.505 nan 8.270 nan 0.000 0.484 22 G N 1.766 110.623 108.800 0.096 0.000 2.324 22 G HA2 -0.247 3.715 3.960 0.003 0.000 0.292 22 G HA3 -0.247 3.715 3.960 0.003 0.000 0.292 22 G C -0.391 174.542 174.900 0.055 0.000 1.079 22 G CA 0.448 45.589 45.100 0.069 0.000 1.026 22 G HN 0.305 nan 8.290 nan 0.000 0.506 23 S N 0.056 115.790 115.700 0.057 0.000 2.607 23 S HA 0.786 5.258 4.470 0.003 0.000 0.273 23 S C -2.708 171.908 174.600 0.026 0.000 1.148 23 S CA -0.959 57.267 58.200 0.043 0.000 0.833 23 S CB 2.902 66.134 63.200 0.053 0.000 1.130 23 S HN 0.235 nan 8.310 nan 0.000 0.470 24 P HA 0.200 nan 4.420 nan 0.000 0.268 24 P C -1.299 175.988 177.300 -0.022 0.000 1.208 24 P CA -0.176 62.915 63.100 -0.015 0.000 0.777 24 P CB 0.157 31.850 31.700 -0.011 0.000 0.875 25 A N 4.069 126.828 122.820 -0.102 0.000 2.316 25 A HA 0.440 4.762 4.320 0.003 0.000 0.311 25 A C 0.361 177.872 177.584 -0.122 0.000 1.339 25 A CA -0.646 51.267 52.037 -0.207 0.000 0.960 25 A CB -0.717 17.911 19.000 -0.620 0.000 1.152 25 A HN 0.436 nan 8.150 nan 0.000 0.547 26 I N 1.959 122.559 120.570 0.050 0.000 2.440 26 I HA 0.184 4.356 4.170 0.003 0.000 0.294 26 I C 0.865 177.028 176.117 0.077 0.000 0.995 26 I CA -0.409 60.915 61.300 0.041 0.000 1.306 26 I CB 0.879 38.907 38.000 0.046 0.000 1.407 26 I HN 0.797 nan 8.210 nan 0.000 0.501 27 N N 3.221 121.935 118.700 0.023 0.000 2.754 27 N HA -0.154 4.588 4.740 0.003 0.000 0.248 27 N C -1.032 174.506 175.510 0.046 0.000 1.093 27 N CA 0.319 53.385 53.050 0.026 0.000 0.699 27 N CB -0.863 37.642 38.487 0.030 0.000 1.016 27 N HN 0.332 nan 8.380 nan 0.000 0.552 28 V N 0.596 120.502 119.914 -0.013 0.000 2.432 28 V HA 0.634 4.756 4.120 0.003 0.000 0.271 28 V C 1.149 177.214 176.094 -0.049 0.000 1.046 28 V CA -0.383 61.886 62.300 -0.053 0.000 0.945 28 V CB 1.014 32.701 31.823 -0.227 0.000 0.992 28 V HN 0.455 nan 8.190 nan 0.000 0.471 29 A N 5.513 128.329 122.820 -0.006 0.000 2.401 29 A HA 0.639 4.961 4.320 0.003 0.000 0.259 29 A C -0.348 177.234 177.584 -0.003 0.000 1.103 29 A CA -0.195 51.837 52.037 -0.007 0.000 0.789 29 A CB 0.487 19.532 19.000 0.075 0.000 1.035 29 A HN 0.728 nan 8.150 nan 0.000 0.491 30 V N 4.375 124.239 119.914 -0.083 0.000 2.577 30 V HA 0.374 4.496 4.120 0.003 0.000 0.303 30 V C -0.623 175.356 176.094 -0.190 0.000 1.042 30 V CA -0.567 61.693 62.300 -0.067 0.000 0.872 30 V CB 1.639 33.402 31.823 -0.099 0.000 0.998 30 V HN 0.965 nan 8.190 nan 0.000 0.423 31 H N 2.933 121.938 119.070 -0.109 0.000 2.547 31 H HA 0.618 5.176 4.556 0.004 0.000 0.342 31 H C -1.108 174.045 175.328 -0.292 0.000 1.048 31 H CA -0.547 55.360 56.048 -0.234 0.000 1.204 31 H CB 2.566 32.202 29.762 -0.210 0.000 1.493 31 H HN 0.417 nan 8.280 nan 0.000 0.511 32 V N 4.758 124.502 119.914 -0.283 0.000 2.483 32 V HA 0.333 4.455 4.120 0.003 0.000 0.295 32 V C -0.460 175.433 176.094 -0.335 0.000 1.035 32 V CA -0.576 61.649 62.300 -0.126 0.000 0.896 32 V CB 0.916 32.802 31.823 0.105 0.000 0.986 32 V HN 0.476 nan 8.190 nan 0.000 0.447 33 F N 2.710 122.743 119.950 0.138 0.000 2.579 33 F HA 0.752 5.281 4.527 0.003 0.000 0.324 33 F C 0.160 176.077 175.800 0.194 0.000 1.058 33 F CA -0.847 57.268 58.000 0.192 0.000 0.944 33 F CB 1.923 40.976 39.000 0.089 0.000 1.245 33 F HN 0.317 nan 8.300 nan 0.000 0.477 34 R N 1.780 122.494 120.500 0.357 0.000 2.561 34 R HA 0.353 4.695 4.340 0.003 0.000 0.297 34 R C -1.059 175.252 176.300 0.018 0.000 0.969 34 R CA -0.903 55.143 56.100 -0.090 0.000 0.879 34 R CB 1.708 31.744 30.300 -0.440 0.000 1.178 34 R HN 0.744 nan 8.270 nan 0.000 0.445 35 K N 2.952 123.212 120.400 -0.233 0.000 2.379 35 K HA 0.246 4.568 4.320 0.003 0.000 0.284 35 K C -0.548 175.868 176.600 -0.307 0.000 1.044 35 K CA -0.036 55.944 56.287 -0.511 0.000 0.974 35 K CB 0.965 33.003 32.500 -0.770 0.000 0.962 35 K HN 0.655 nan 8.250 nan 0.000 0.474 36 A N 3.443 126.120 122.820 -0.238 0.000 2.246 36 A HA 0.451 4.773 4.320 0.003 0.000 0.291 36 A C 1.127 178.616 177.584 -0.158 0.000 1.103 36 A CA 0.302 52.252 52.037 -0.145 0.000 0.844 36 A CB 0.505 19.454 19.000 -0.084 0.000 1.136 36 A HN 0.933 nan 8.150 nan 0.000 0.500 37 A N -0.074 122.682 122.820 -0.107 0.000 2.024 37 A HA -0.143 4.179 4.320 0.003 0.000 0.220 37 A C 1.260 178.784 177.584 -0.100 0.000 1.164 37 A CA 2.163 54.143 52.037 -0.095 0.000 0.643 37 A CB -0.651 18.311 19.000 -0.063 0.000 0.806 37 A HN 0.863 nan 8.150 nan 0.000 0.451 38 D N -2.432 117.908 120.400 -0.099 0.000 2.328 38 D HA 0.096 4.738 4.640 0.003 0.000 0.221 38 D C -0.171 176.052 176.300 -0.129 0.000 1.072 38 D CA 0.537 54.481 54.000 -0.093 0.000 0.850 38 D CB -0.174 40.587 40.800 -0.066 0.000 0.922 38 D HN 0.311 nan 8.370 nan 0.000 0.516 39 D N -0.481 119.807 120.400 -0.186 0.000 3.006 39 D HA -0.146 4.496 4.640 0.003 0.000 0.205 39 D C -0.048 176.039 176.300 -0.356 0.000 1.075 39 D CA 1.402 55.239 54.000 -0.271 0.000 1.000 39 D CB -1.912 38.766 40.800 -0.204 0.000 1.097 39 D HN 0.572 nan 8.370 nan 0.000 0.426 40 T N -2.739 111.655 114.554 -0.266 0.000 2.882 40 T HA 0.420 4.772 4.350 0.003 0.000 0.287 40 T C 0.218 174.749 174.700 -0.282 0.000 1.014 40 T CA -0.526 61.436 62.100 -0.229 0.000 1.049 40 T CB 0.980 69.803 68.868 -0.075 0.000 1.001 40 T HN 0.164 nan 8.240 nan 0.000 0.525 41 W N 1.521 122.792 121.300 -0.048 0.000 2.357 41 W HA 0.376 5.039 4.660 0.006 0.000 0.317 41 W C 0.469 177.055 176.519 0.110 0.000 1.101 41 W CA -0.734 56.598 57.345 -0.020 0.000 1.380 41 W CB 0.343 29.696 29.460 -0.179 0.000 1.266 41 W HN 0.663 nan 8.180 nan 0.000 0.419 42 E N 4.708 125.135 120.200 0.379 0.000 2.249 42 E HA 0.200 4.552 4.350 0.003 0.000 0.280 42 E C -2.113 174.750 176.600 0.439 0.000 1.016 42 E CA -2.039 54.557 56.400 0.326 0.000 0.830 42 E CB 0.847 30.658 29.700 0.185 0.000 1.081 42 E HN -0.034 nan 8.360 nan 0.000 0.395 43 P HA -0.068 nan 4.420 nan 0.000 0.264 43 P C -0.787 176.585 177.300 0.120 0.000 1.193 43 P CA 0.422 63.600 63.100 0.131 0.000 0.763 43 P CB 0.331 32.085 31.700 0.091 0.000 0.810 44 F N 3.326 123.214 119.950 -0.104 0.000 2.549 44 F HA 0.588 5.115 4.527 0.000 0.000 0.275 44 F C 0.211 175.977 175.800 -0.057 0.000 0.990 44 F CA 0.596 58.590 58.000 -0.009 0.000 1.274 44 F CB 0.416 39.485 39.000 0.115 0.000 1.064 44 F HN 0.400 nan 8.300 nan 0.000 0.715 45 A N -0.387 122.357 122.820 -0.127 0.000 2.586 45 A HA 0.631 4.953 4.320 0.003 0.000 0.291 45 A C -1.157 176.296 177.584 -0.218 0.000 1.062 45 A CA 0.028 51.932 52.037 -0.221 0.000 0.666 45 A CB 0.481 19.346 19.000 -0.224 0.000 1.281 45 A HN 0.540 nan 8.150 nan 0.000 0.421 46 S N -0.818 114.734 115.700 -0.247 0.000 2.596 46 S HA 0.986 5.458 4.470 0.003 0.000 0.270 46 S C -0.169 174.273 174.600 -0.262 0.000 1.155 46 S CA 0.098 58.094 58.200 -0.339 0.000 0.827 46 S CB 1.236 64.093 63.200 -0.573 0.000 1.130 46 S HN 2.713 nan 8.310 nan 0.000 0.467 47 G N 0.237 108.873 108.800 -0.272 0.000 2.427 47 G HA2 0.631 4.593 3.960 0.003 0.000 0.306 47 G HA3 0.631 4.593 3.960 0.003 0.000 0.306 47 G C -2.261 172.543 174.900 -0.161 0.000 1.280 47 G CA -0.657 44.333 45.100 -0.183 0.000 0.837 47 G HN 1.060 nan 8.290 nan 0.000 0.482 48 K N -1.045 119.289 120.400 -0.110 0.000 2.508 48 K HA 0.702 5.024 4.320 0.003 0.000 0.260 48 K C -0.291 176.264 176.600 -0.075 0.000 0.949 48 K CA -0.615 55.620 56.287 -0.087 0.000 0.834 48 K CB 1.842 34.305 32.500 -0.061 0.000 1.365 48 K HN 0.850 nan 8.250 nan 0.000 0.437 49 T N -0.653 113.855 114.554 -0.078 0.000 2.918 49 T HA 0.128 4.480 4.350 0.003 0.000 0.302 49 T C 0.750 175.425 174.700 -0.042 0.000 1.045 49 T CA -0.345 61.710 62.100 -0.076 0.000 1.114 49 T CB 0.777 69.584 68.868 -0.102 0.000 0.965 49 T HN 0.707 nan 8.240 nan 0.000 0.540 50 S N 1.888 117.572 115.700 -0.027 0.000 2.632 50 S HA 0.210 4.682 4.470 0.003 0.000 0.267 50 S C 1.144 175.742 174.600 -0.004 0.000 1.193 50 S CA -0.807 57.390 58.200 -0.005 0.000 1.003 50 S CB 0.317 63.528 63.200 0.019 0.000 1.073 50 S HN 0.743 nan 8.310 nan 0.000 0.553 51 E N 0.742 120.944 120.200 0.004 0.000 2.338 51 E HA -0.076 4.276 4.350 0.003 0.000 0.197 51 E C 2.007 178.610 176.600 0.005 0.000 1.007 51 E CA 1.238 57.641 56.400 0.005 0.000 0.849 51 E CB -0.437 29.267 29.700 0.006 0.000 0.774 51 E HN 0.762 nan 8.360 nan 0.000 0.506 52 S N -0.897 114.808 115.700 0.008 0.000 2.593 52 S HA 0.183 4.655 4.470 0.003 0.000 0.217 52 S C 1.575 176.170 174.600 -0.007 0.000 0.966 52 S CA 0.598 58.804 58.200 0.009 0.000 0.914 52 S CB 0.254 63.472 63.200 0.029 0.000 0.776 52 S HN 0.266 nan 8.310 nan 0.000 0.523 53 G N 0.549 109.334 108.800 -0.025 0.000 2.162 53 G HA2 -0.236 3.726 3.960 0.003 0.000 0.260 53 G HA3 -0.236 3.726 3.960 0.003 0.000 0.260 53 G C -0.281 174.571 174.900 -0.081 0.000 0.976 53 G CA 0.311 45.374 45.100 -0.061 0.000 0.655 53 G HN 0.626 nan 8.290 nan 0.000 0.533 54 E N -0.787 119.376 120.200 -0.063 0.000 2.202 54 E HA 0.658 5.010 4.350 0.003 0.000 0.272 54 E C -0.860 175.646 176.600 -0.158 0.000 0.951 54 E CA -1.041 55.281 56.400 -0.130 0.000 0.813 54 E CB 2.209 31.871 29.700 -0.063 0.000 1.151 54 E HN 0.202 nan 8.360 nan 0.000 0.398 55 L N 3.446 124.496 121.223 -0.287 0.000 2.372 55 L HA 0.316 4.658 4.340 0.003 0.000 0.273 55 L C -1.335 175.317 176.870 -0.364 0.000 0.989 55 L CA -0.369 54.333 54.840 -0.230 0.000 0.841 55 L CB 0.733 42.691 42.059 -0.168 0.000 1.225 55 L HN 0.544 nan 8.230 nan 0.000 0.414 56 H N 3.317 122.352 119.070 -0.059 0.000 2.651 56 H HA 0.596 5.143 4.556 -0.014 0.000 0.353 56 H C 0.737 176.026 175.328 -0.065 0.000 1.178 56 H CA -0.007 56.007 56.048 -0.056 0.000 1.224 56 H CB 2.039 31.775 29.762 -0.044 0.000 1.702 56 H HN 0.801 nan 8.280 nan 0.000 0.550 57 G N 1.140 109.980 108.800 0.067 0.000 2.147 57 G HA2 -0.258 3.704 3.960 0.003 0.000 0.244 57 G HA3 -0.258 3.704 3.960 0.003 0.000 0.244 57 G C 1.082 175.951 174.900 -0.051 0.000 1.005 57 G CA 0.513 45.616 45.100 0.004 0.000 0.713 57 G HN 0.546 nan 8.290 nan 0.000 0.515 58 L N -1.008 120.169 121.223 -0.078 0.000 2.046 58 L HA 0.173 4.515 4.340 0.003 0.000 0.208 58 L C 1.797 178.588 176.870 -0.133 0.000 1.077 58 L CA 2.111 56.883 54.840 -0.114 0.000 0.747 58 L CB -0.105 41.883 42.059 -0.118 0.000 0.896 58 L HN 0.482 nan 8.230 nan 0.000 0.432 59 T N -2.464 112.022 114.554 -0.113 0.000 2.647 59 T HA 0.447 4.799 4.350 0.003 0.000 0.295 59 T C -0.954 173.730 174.700 -0.025 0.000 1.126 59 T CA -0.149 61.898 62.100 -0.089 0.000 1.040 59 T CB 1.682 70.547 68.868 -0.005 0.000 1.472 59 T HN 0.180 nan 8.240 nan 0.000 0.500 60 T N -1.366 113.218 114.554 0.050 0.000 2.916 60 T HA 0.512 4.864 4.350 0.003 0.000 0.292 60 T C 0.863 175.666 174.700 0.172 0.000 1.055 60 T CA -0.576 61.573 62.100 0.081 0.000 1.009 60 T CB 1.777 70.678 68.868 0.056 0.000 1.118 60 T HN 0.698 nan 8.240 nan 0.000 0.497 61 E N 0.313 120.605 120.200 0.153 0.000 2.153 61 E HA -0.187 4.165 4.350 0.003 0.000 0.194 61 E C 1.621 178.330 176.600 0.181 0.000 0.988 61 E CA 1.335 57.850 56.400 0.192 0.000 0.811 61 E CB 0.041 29.821 29.700 0.134 0.000 0.746 61 E HN 0.781 nan 8.360 nan 0.000 0.466 62 E N 0.134 120.417 120.200 0.138 0.000 2.072 62 E HA -0.178 4.174 4.350 0.003 0.000 0.191 62 E C 1.949 178.650 176.600 0.168 0.000 0.985 62 E CA 1.061 57.535 56.400 0.123 0.000 0.801 62 E CB 0.046 29.796 29.700 0.084 0.000 0.750 62 E HN 0.352 nan 8.360 nan 0.000 0.452 63 E N -0.181 120.145 120.200 0.210 0.000 2.230 63 E HA -0.071 4.281 4.350 0.003 0.000 0.192 63 E C 0.286 177.202 176.600 0.526 0.000 0.987 63 E CA -0.042 56.528 56.400 0.283 0.000 0.841 63 E CB 0.119 29.919 29.700 0.165 0.000 0.783 63 E HN 0.041 nan 8.360 nan 0.000 0.481 64 F N 2.929 123.061 119.950 0.302 0.000 2.626 64 F HA 0.093 4.622 4.527 0.004 0.000 0.353 64 F C 0.239 176.127 175.800 0.147 0.000 1.230 64 F CA -1.271 56.874 58.000 0.242 0.000 1.298 64 F CB -0.533 38.545 39.000 0.130 0.000 1.670 64 F HN -0.318 nan 8.300 nan 0.000 0.633 65 V N 0.632 120.653 119.914 0.178 0.000 3.441 65 V HA 0.334 4.456 4.120 0.003 0.000 0.300 65 V C 0.765 176.827 176.094 -0.052 0.000 1.062 65 V CA -1.065 61.262 62.300 0.045 0.000 1.064 65 V CB 0.607 32.488 31.823 0.096 0.000 1.197 65 V HN 0.425 nan 8.190 nan 0.000 0.451 66 E N 0.578 120.749 120.200 -0.049 0.000 2.437 66 E HA 0.443 4.795 4.350 0.003 0.000 0.263 66 E C 0.074 176.649 176.600 -0.041 0.000 1.030 66 E CA 1.253 57.623 56.400 -0.052 0.000 0.934 66 E CB 0.665 30.343 29.700 -0.037 0.000 0.943 66 E HN 1.308 nan 8.360 nan 0.000 0.444 67 G N 2.424 111.193 108.800 -0.052 0.000 2.320 67 G HA2 0.208 4.170 3.960 0.003 0.000 0.297 67 G HA3 0.208 4.170 3.960 0.003 0.000 0.297 67 G C -1.222 173.531 174.900 -0.244 0.000 1.344 67 G CA -0.772 44.190 45.100 -0.231 0.000 0.851 67 G HN 0.463 nan 8.290 nan 0.000 0.567 68 I N 0.961 121.320 120.570 -0.352 0.000 2.321 68 I HA 0.422 4.594 4.170 0.003 0.000 0.291 68 I C -0.828 175.091 176.117 -0.331 0.000 0.998 68 I CA -0.566 60.596 61.300 -0.229 0.000 1.227 68 I CB 1.021 38.949 38.000 -0.120 0.000 1.368 68 I HN 0.364 nan 8.210 nan 0.000 0.466 69 Y N 5.028 125.134 120.300 -0.324 0.000 2.446 69 Y HA 0.475 5.030 4.550 0.008 0.000 0.338 69 Y C 0.063 175.765 175.900 -0.330 0.000 1.055 69 Y CA -0.814 57.074 58.100 -0.354 0.000 1.101 69 Y CB 1.802 39.836 38.460 -0.710 0.000 1.221 69 Y HN 0.395 nan 8.280 nan 0.000 0.460 70 K N 1.983 122.344 120.400 -0.065 0.000 2.450 70 K HA 0.637 4.959 4.320 0.003 0.000 0.257 70 K C -1.997 174.617 176.600 0.024 0.000 0.953 70 K CA -0.547 55.625 56.287 -0.193 0.000 0.844 70 K CB 1.103 33.135 32.500 -0.780 0.000 1.103 70 K HN 0.524 nan 8.250 nan 0.000 0.429 71 V N 4.508 124.476 119.914 0.090 0.000 2.333 71 V HA 0.196 4.318 4.120 0.003 0.000 0.274 71 V C -0.177 175.939 176.094 0.037 0.000 1.028 71 V CA -0.551 61.809 62.300 0.101 0.000 0.851 71 V CB 1.019 32.939 31.823 0.161 0.000 1.000 71 V HN 0.785 nan 8.190 nan 0.000 0.456 72 E N 5.766 125.987 120.200 0.035 0.000 2.109 72 E HA 0.454 4.806 4.350 0.003 0.000 0.278 72 E C -1.067 175.521 176.600 -0.020 0.000 0.954 72 E CA -0.570 55.797 56.400 -0.055 0.000 0.779 72 E CB 1.084 30.720 29.700 -0.107 0.000 1.093 72 E HN 0.645 nan 8.360 nan 0.000 0.401 73 I N 4.175 124.715 120.570 -0.051 0.000 2.312 73 I HA 0.130 4.302 4.170 0.003 0.000 0.290 73 I C -0.374 175.735 176.117 -0.014 0.000 1.008 73 I CA -0.731 60.536 61.300 -0.055 0.000 1.226 73 I CB 1.266 39.192 38.000 -0.123 0.000 1.371 73 I HN 0.373 nan 8.210 nan 0.000 0.468 74 D N 5.258 125.674 120.400 0.026 0.000 2.608 74 D HA 0.024 4.666 4.640 0.003 0.000 0.224 74 D C 1.656 178.002 176.300 0.076 0.000 1.123 74 D CA 0.081 54.131 54.000 0.082 0.000 1.030 74 D CB 0.602 41.466 40.800 0.106 0.000 1.093 74 D HN 0.628 nan 8.370 nan 0.000 0.497 75 T N -1.629 112.971 114.554 0.076 0.000 2.821 75 T HA -0.198 4.154 4.350 0.003 0.000 0.267 75 T C 1.760 176.627 174.700 0.278 0.000 1.046 75 T CA 0.744 62.912 62.100 0.114 0.000 1.139 75 T CB 0.195 69.153 68.868 0.149 0.000 0.871 75 T HN 0.208 nan 8.240 nan 0.000 0.454 76 K N 0.957 121.503 120.400 0.244 0.000 2.057 76 K HA -0.048 4.274 4.320 0.003 0.000 0.207 76 K C 2.591 179.308 176.600 0.196 0.000 1.049 76 K CA 1.401 57.833 56.287 0.241 0.000 0.931 76 K CB -0.356 32.219 32.500 0.125 0.000 0.714 76 K HN 0.313 nan 8.250 nan 0.000 0.440 77 S N 0.053 115.838 115.700 0.142 0.000 2.382 77 S HA -0.179 4.293 4.470 0.003 0.000 0.228 77 S C 1.551 176.206 174.600 0.093 0.000 1.027 77 S CA 1.324 59.586 58.200 0.103 0.000 0.991 77 S CB -0.468 62.786 63.200 0.089 0.000 0.823 77 S HN 0.452 nan 8.310 nan 0.000 0.469 78 Y N 0.765 121.033 120.300 -0.053 0.000 2.097 78 Y HA -0.214 4.343 4.550 0.011 0.000 0.282 78 Y C 1.900 177.707 175.900 -0.156 0.000 1.152 78 Y CA 1.522 59.513 58.100 -0.182 0.000 1.136 78 Y CB -0.645 37.594 38.460 -0.368 0.000 0.975 78 Y HN 0.285 nan 8.280 nan 0.000 0.498 79 W N 0.865 122.175 121.300 0.018 0.000 2.381 79 W HA -0.109 4.555 4.660 0.006 0.000 0.301 79 W C 2.454 178.918 176.519 -0.091 0.000 1.205 79 W CA 1.320 58.620 57.345 -0.076 0.000 1.285 79 W CB -0.207 29.294 29.460 0.069 0.000 1.133 79 W HN -0.090 nan 8.180 nan 0.000 0.521 80 K N 0.103 120.607 120.400 0.174 0.000 2.097 80 K HA -0.143 4.179 4.320 0.003 0.000 0.206 80 K C 2.187 178.802 176.600 0.024 0.000 1.049 80 K CA 1.416 57.757 56.287 0.089 0.000 0.933 80 K CB -0.531 32.013 32.500 0.074 0.000 0.717 80 K HN 0.117 nan 8.250 nan 0.000 0.442 81 A N 0.941 123.745 122.820 -0.027 0.000 2.067 81 A HA -0.070 4.252 4.320 0.003 0.000 0.219 81 A C 1.805 179.337 177.584 -0.087 0.000 1.158 81 A CA 1.059 53.060 52.037 -0.059 0.000 0.661 81 A CB -0.336 18.618 19.000 -0.077 0.000 0.801 81 A HN 0.181 nan 8.150 nan 0.000 0.452 82 L N -1.390 119.762 121.223 -0.117 0.000 2.592 82 L HA 0.233 4.575 4.340 0.003 0.000 0.227 82 L C 1.536 178.413 176.870 0.011 0.000 1.127 82 L CA 0.463 55.252 54.840 -0.085 0.000 0.884 82 L CB -0.088 41.880 42.059 -0.151 0.000 1.065 82 L HN 0.529 nan 8.230 nan 0.000 0.457 83 G N 0.750 109.566 108.800 0.026 0.000 2.147 83 G HA2 -0.228 3.734 3.960 0.003 0.000 0.244 83 G HA3 -0.228 3.734 3.960 0.003 0.000 0.244 83 G C 0.062 175.000 174.900 0.063 0.000 1.005 83 G CA -0.231 44.893 45.100 0.040 0.000 0.713 83 G HN 0.154 nan 8.290 nan 0.000 0.515 84 I N 0.659 121.292 120.570 0.104 0.000 2.441 84 I HA 0.529 4.701 4.170 0.003 0.000 0.295 84 I C 0.515 176.683 176.117 0.085 0.000 0.994 84 I CA -0.890 60.471 61.300 0.102 0.000 1.144 84 I CB 1.704 39.807 38.000 0.172 0.000 1.314 84 I HN 0.088 nan 8.210 nan 0.000 0.445 85 S N 7.982 123.701 115.700 0.033 0.000 2.409 85 S HA 0.501 4.973 4.470 0.003 0.000 0.308 85 S C -2.085 172.469 174.600 -0.077 0.000 1.080 85 S CA -0.963 57.241 58.200 0.006 0.000 1.081 85 S CB 0.010 63.219 63.200 0.015 0.000 1.009 85 S HN 0.442 nan 8.310 nan 0.000 0.502 86 P HA 0.339 nan 4.420 nan 0.000 0.286 86 P C 0.395 177.485 177.300 -0.349 0.000 1.292 86 P CA -0.744 62.181 63.100 -0.290 0.000 0.842 86 P CB 0.720 32.344 31.700 -0.126 0.000 1.207 87 F N 0.143 119.661 119.950 -0.721 0.000 2.147 87 F HA 0.056 4.584 4.527 0.002 0.000 0.291 87 F C 1.046 176.584 175.800 -0.436 0.000 1.093 87 F CA 0.999 58.561 58.000 -0.730 0.000 1.263 87 F CB -0.665 37.717 39.000 -1.030 0.000 1.036 87 F HN 0.277 nan 8.300 nan 0.000 0.481 88 H N 0.348 119.383 119.070 -0.059 0.000 2.551 88 H HA 0.153 4.713 4.556 0.006 0.000 0.358 88 H C 1.256 176.510 175.328 -0.122 0.000 1.151 88 H CA -0.093 55.911 56.048 -0.074 0.000 1.374 88 H CB 0.667 30.546 29.762 0.194 0.000 1.473 88 H HN 0.050 nan 8.280 nan 0.000 0.574 89 E N 1.187 121.322 120.200 -0.109 0.000 2.046 89 E HA -0.059 4.293 4.350 0.003 0.000 0.190 89 E C 0.339 176.904 176.600 -0.059 0.000 0.982 89 E CA 1.192 57.490 56.400 -0.171 0.000 0.800 89 E CB 0.154 29.627 29.700 -0.378 0.000 0.756 89 E HN 0.779 nan 8.360 nan 0.000 0.449 90 H N -3.252 115.849 119.070 0.051 0.000 2.932 90 H HA 0.666 5.223 4.556 0.002 0.000 0.307 90 H C -1.383 173.865 175.328 -0.133 0.000 1.391 90 H CA -0.901 55.130 56.048 -0.028 0.000 1.130 90 H CB 1.032 30.773 29.762 -0.035 0.000 1.836 90 H HN -0.027 nan 8.280 nan 0.000 0.522 91 A N 1.458 124.217 122.820 -0.101 0.000 2.303 91 A HA 0.450 4.772 4.320 0.003 0.000 0.320 91 A C -0.507 177.028 177.584 -0.083 0.000 1.192 91 A CA -0.725 51.066 52.037 -0.410 0.000 0.821 91 A CB 1.125 19.492 19.000 -1.056 0.000 1.188 91 A HN 0.539 nan 8.150 nan 0.000 0.492 92 E N 1.356 121.582 120.200 0.043 0.000 2.183 92 E HA 0.521 4.873 4.350 0.003 0.000 0.271 92 E C -1.198 175.448 176.600 0.076 0.000 0.919 92 E CA -0.545 55.880 56.400 0.042 0.000 0.781 92 E CB 2.082 31.817 29.700 0.059 0.000 1.140 92 E HN 0.293 nan 8.360 nan 0.000 0.402 93 V N 2.917 122.881 119.914 0.083 0.000 2.409 93 V HA 0.313 4.435 4.120 0.003 0.000 0.290 93 V C -0.387 175.864 176.094 0.263 0.000 1.017 93 V CA -0.815 61.588 62.300 0.171 0.000 0.841 93 V CB 1.796 33.715 31.823 0.159 0.000 1.003 93 V HN 0.368 nan 8.190 nan 0.000 0.426 94 V N 6.648 126.717 119.914 0.260 0.000 2.448 94 V HA 0.748 4.870 4.120 0.003 0.000 0.295 94 V C -0.604 175.696 176.094 0.344 0.000 1.025 94 V CA -0.543 61.885 62.300 0.213 0.000 0.859 94 V CB 1.308 33.211 31.823 0.134 0.000 0.988 94 V HN 0.819 nan 8.190 nan 0.000 0.431 95 F N 0.931 120.952 119.950 0.119 0.000 2.665 95 F HA 0.687 5.221 4.527 0.012 0.000 0.308 95 F C -0.356 175.504 175.800 0.100 0.000 1.112 95 F CA -0.938 57.117 58.000 0.093 0.000 0.972 95 F CB 1.021 40.056 39.000 0.058 0.000 1.295 95 F HN 0.242 nan 8.300 nan 0.000 0.440 96 T N 2.378 117.035 114.554 0.171 0.000 2.851 96 T HA 0.657 5.009 4.350 0.003 0.000 0.298 96 T C -0.071 174.721 174.700 0.152 0.000 0.977 96 T CA 0.236 62.387 62.100 0.085 0.000 1.126 96 T CB 0.833 69.750 68.868 0.081 0.000 0.916 96 T HN 0.937 nan 8.240 nan 0.000 0.529 97 A N 3.504 126.337 122.820 0.022 0.000 2.365 97 A HA 0.686 5.008 4.320 0.003 0.000 0.318 97 A C 0.545 178.082 177.584 -0.079 0.000 1.091 97 A CA -0.884 51.087 52.037 -0.110 0.000 0.763 97 A CB 0.582 19.210 19.000 -0.620 0.000 1.248 97 A HN 0.807 nan 8.150 nan 0.000 0.442 98 N N 0.708 119.444 118.700 0.060 0.000 2.782 98 N HA -0.169 4.573 4.740 0.003 0.000 0.251 98 N C 0.235 175.752 175.510 0.012 0.000 1.101 98 N CA 1.338 54.393 53.050 0.008 0.000 0.764 98 N CB -0.780 37.604 38.487 -0.171 0.000 1.122 98 N HN 0.938 nan 8.380 nan 0.000 0.561 99 D N -1.243 119.182 120.400 0.042 0.000 2.349 99 D HA 0.058 4.700 4.640 0.003 0.000 0.224 99 D C 0.401 176.718 176.300 0.028 0.000 1.029 99 D CA 0.367 54.382 54.000 0.026 0.000 0.879 99 D CB -0.015 40.803 40.800 0.029 0.000 0.906 99 D HN 0.106 nan 8.370 nan 0.000 0.528 100 S N -0.382 115.341 115.700 0.038 0.000 2.741 100 S HA 0.562 5.034 4.470 0.003 0.000 0.247 100 S C 0.489 175.103 174.600 0.023 0.000 1.050 100 S CA -0.095 58.122 58.200 0.028 0.000 1.025 100 S CB 0.842 64.060 63.200 0.031 0.000 0.897 100 S HN 0.751 nan 8.310 nan 0.000 0.508 101 G N 2.746 111.559 108.800 0.021 0.000 2.661 101 G HA2 -0.087 3.875 3.960 0.003 0.000 0.685 101 G HA3 -0.087 3.875 3.960 0.003 0.000 0.685 101 G C -3.469 171.446 174.900 0.025 0.000 1.298 101 G CA -1.345 43.766 45.100 0.018 0.000 0.855 101 G HN 0.087 nan 8.290 nan 0.000 0.560 102 P HA 0.385 nan 4.420 nan 0.000 0.268 102 P C -0.212 177.111 177.300 0.039 0.000 1.204 102 P CA 0.168 63.296 63.100 0.047 0.000 0.768 102 P CB 0.650 32.386 31.700 0.060 0.000 0.842 103 R N 2.569 123.106 120.500 0.063 0.000 2.867 103 R HA 0.510 4.852 4.340 0.003 0.000 0.268 103 R C 0.166 176.428 176.300 -0.062 0.000 1.014 103 R CA -0.992 55.049 56.100 -0.099 0.000 0.946 103 R CB 1.791 31.880 30.300 -0.351 0.000 1.208 103 R HN 0.467 nan 8.270 nan 0.000 0.477 104 R N 1.173 121.557 120.500 -0.193 0.000 2.294 104 R HA 0.411 4.753 4.340 0.003 0.000 0.319 104 R C -0.861 175.277 176.300 -0.271 0.000 0.984 104 R CA -0.469 55.587 56.100 -0.074 0.000 0.861 104 R CB 1.034 31.321 30.300 -0.022 0.000 1.104 104 R HN 0.447 nan 8.270 nan 0.000 0.451 105 Y N 0.509 120.853 120.300 0.074 0.000 2.341 105 Y HA 0.276 4.825 4.550 -0.000 0.000 0.338 105 Y C 0.236 176.105 175.900 -0.050 0.000 0.965 105 Y CA -0.650 57.451 58.100 0.002 0.000 1.108 105 Y CB 2.407 40.894 38.460 0.046 0.000 1.180 105 Y HN 0.409 nan 8.280 nan 0.000 0.458 106 T N 5.321 119.894 114.554 0.032 0.000 2.770 106 T HA 0.479 4.831 4.350 0.003 0.000 0.283 106 T C -0.453 174.220 174.700 -0.044 0.000 0.988 106 T CA -0.519 61.571 62.100 -0.017 0.000 0.957 106 T CB 0.362 69.212 68.868 -0.031 0.000 0.930 106 T HN 0.255 nan 8.240 nan 0.000 0.443 107 I N 3.417 123.951 120.570 -0.060 0.000 2.330 107 I HA 0.567 4.739 4.170 0.003 0.000 0.289 107 I C 0.415 176.495 176.117 -0.062 0.000 1.001 107 I CA -0.988 60.267 61.300 -0.076 0.000 1.193 107 I CB 0.502 38.461 38.000 -0.069 0.000 1.345 107 I HN 0.648 nan 8.210 nan 0.000 0.461 108 A N 5.504 128.295 122.820 -0.048 0.000 2.340 108 A HA 0.957 5.279 4.320 0.003 0.000 0.331 108 A C -0.420 177.151 177.584 -0.021 0.000 1.140 108 A CA -0.477 51.536 52.037 -0.040 0.000 0.801 108 A CB 1.563 20.545 19.000 -0.030 0.000 1.234 108 A HN 0.819 nan 8.150 nan 0.000 0.469 109 A N 0.963 123.766 122.820 -0.028 0.000 2.475 109 A HA 0.712 5.034 4.320 0.003 0.000 0.301 109 A C -1.574 176.012 177.584 0.002 0.000 1.059 109 A CA -0.415 51.621 52.037 -0.001 0.000 0.710 109 A CB 1.414 20.387 19.000 -0.045 0.000 1.288 109 A HN 1.681 nan 8.150 nan 0.000 0.408 110 L N 2.457 123.718 121.223 0.063 0.000 2.372 110 L HA 0.701 5.043 4.340 0.003 0.000 0.274 110 L C -1.452 175.513 176.870 0.159 0.000 0.988 110 L CA -0.231 54.657 54.840 0.080 0.000 0.833 110 L CB 1.080 43.186 42.059 0.078 0.000 1.236 110 L HN 0.625 nan 8.230 nan 0.000 0.410 111 L N 4.110 125.439 121.223 0.178 0.000 2.329 111 L HA 0.730 5.072 4.340 0.003 0.000 0.279 111 L C -0.057 177.141 176.870 0.547 0.000 1.014 111 L CA -0.398 54.655 54.840 0.356 0.000 0.814 111 L CB 1.853 44.071 42.059 0.265 0.000 1.257 111 L HN 0.623 nan 8.230 nan 0.000 0.424 112 S N 1.684 117.699 115.700 0.525 0.000 2.667 112 S HA 0.465 4.937 4.470 0.003 0.000 0.292 112 S C -2.103 172.500 174.600 0.006 0.000 1.126 112 S CA -1.002 57.386 58.200 0.314 0.000 0.881 112 S CB 2.353 65.658 63.200 0.174 0.000 1.132 112 S HN 0.357 nan 8.310 nan 0.000 0.492 113 P HA -0.015 nan 4.420 nan 0.000 0.218 113 P C 0.046 177.229 177.300 -0.194 0.000 1.149 113 P CA 1.302 63.965 63.100 -0.727 0.000 0.817 113 P CB 0.060 31.422 31.700 -0.563 0.000 0.785 114 Y N -1.350 118.914 120.300 -0.059 0.000 2.584 114 Y HA 0.309 4.861 4.550 0.002 0.000 0.254 114 Y C 0.757 176.759 175.900 0.170 0.000 1.177 114 Y CA -0.155 57.955 58.100 0.016 0.000 1.216 114 Y CB 0.299 38.667 38.460 -0.152 0.000 1.172 114 Y HN -0.093 nan 8.280 nan 0.000 0.529 115 S N -0.576 115.341 115.700 0.361 0.000 2.565 115 S HA 0.714 5.186 4.470 0.003 0.000 0.269 115 S C -1.435 173.318 174.600 0.255 0.000 1.153 115 S CA -0.715 57.630 58.200 0.241 0.000 0.835 115 S CB 1.535 64.801 63.200 0.109 0.000 1.122 115 S HN 0.210 nan 8.310 nan 0.000 0.462 116 Y N -0.990 119.335 120.300 0.042 0.000 2.609 116 Y HA 0.862 5.411 4.550 -0.000 0.000 0.336 116 Y C -0.788 175.120 175.900 0.012 0.000 1.129 116 Y CA -0.686 57.435 58.100 0.035 0.000 1.040 116 Y CB 1.039 39.502 38.460 0.004 0.000 1.310 116 Y HN 1.047 nan 8.280 nan 0.000 0.460 117 S N 0.409 116.219 115.700 0.184 0.000 2.568 117 S HA 0.910 5.382 4.470 0.003 0.000 0.293 117 S C -0.811 173.895 174.600 0.176 0.000 1.089 117 S CA -0.205 58.061 58.200 0.111 0.000 0.945 117 S CB 1.854 65.084 63.200 0.051 0.000 1.077 117 S HN 1.347 nan 8.310 nan 0.000 0.485 118 T N -1.493 113.142 114.554 0.134 0.000 2.909 118 T HA 0.775 5.127 4.350 0.003 0.000 0.299 118 T C -0.628 174.101 174.700 0.049 0.000 1.073 118 T CA -0.562 61.596 62.100 0.097 0.000 0.999 118 T CB 1.781 70.720 68.868 0.117 0.000 1.098 118 T HN 0.806 nan 8.240 nan 0.000 0.477 119 T N 0.214 114.778 114.554 0.018 0.000 2.864 119 T HA 0.773 5.125 4.350 0.003 0.000 0.299 119 T C -1.468 173.213 174.700 -0.032 0.000 1.166 119 T CA -0.338 61.761 62.100 -0.003 0.000 1.007 119 T CB 1.417 70.284 68.868 -0.001 0.000 1.219 119 T HN 1.268 nan 8.240 nan 0.000 0.506 120 A N 1.834 124.628 122.820 -0.045 0.000 2.350 120 A HA 0.787 5.109 4.320 0.003 0.000 0.324 120 A C -1.123 176.431 177.584 -0.049 0.000 1.118 120 A CA -0.530 51.464 52.037 -0.071 0.000 0.783 120 A CB 1.428 20.360 19.000 -0.114 0.000 1.236 120 A HN 0.688 nan 8.150 nan 0.000 0.457 121 V N 2.835 122.718 119.914 -0.052 0.000 2.378 121 V HA 0.462 4.584 4.120 0.003 0.000 0.288 121 V C -0.537 175.501 176.094 -0.094 0.000 1.016 121 V CA -0.449 61.817 62.300 -0.056 0.000 0.840 121 V CB 1.336 33.133 31.823 -0.044 0.000 0.994 121 V HN 0.642 nan 8.190 nan 0.000 0.431 122 V N 4.438 124.276 119.914 -0.126 0.000 2.448 122 V HA 0.718 4.840 4.120 0.003 0.000 0.295 122 V C 0.206 176.182 176.094 -0.196 0.000 1.025 122 V CA -0.347 61.801 62.300 -0.253 0.000 0.859 122 V CB 2.010 33.683 31.823 -0.251 0.000 0.988 122 V HN 1.001 nan 8.190 nan 0.000 0.431 123 T N 0.611 115.034 114.554 -0.219 0.000 2.907 123 T HA 0.538 4.890 4.350 0.003 0.000 0.292 123 T C -0.720 173.902 174.700 -0.130 0.000 1.043 123 T CA -0.821 61.200 62.100 -0.132 0.000 1.003 123 T CB 2.093 70.909 68.868 -0.087 0.000 1.084 123 T HN 0.445 nan 8.240 nan 0.000 0.483 124 N N 3.062 121.714 118.700 -0.081 0.000 2.444 124 N HA 0.490 5.232 4.740 0.003 0.000 0.262 124 N C -2.062 173.428 175.510 -0.034 0.000 0.974 124 N CA -1.486 51.530 53.050 -0.057 0.000 0.933 124 N CB 0.794 39.255 38.487 -0.042 0.000 1.137 124 N HN 0.665 nan 8.380 nan 0.000 0.498 125 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 31.703 31.700 0.005 0.000 0.726