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 3imt_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 0.000 177.354 177.300 0.089 0.000 1.155 11 P CA 0.000 63.186 63.100 0.143 0.000 0.800 11 P CB 0.000 31.873 31.700 0.289 0.000 0.726 12 L N 1.633 122.794 121.223 -0.105 0.000 2.482 12 L HA 0.757 5.099 4.340 0.003 0.000 0.269 12 L C -1.187 175.611 176.870 -0.119 0.000 0.967 12 L CA -0.367 54.378 54.840 -0.158 0.000 0.851 12 L CB 2.121 43.875 42.059 -0.508 0.000 1.242 12 L HN 0.051 nan 8.230 nan 0.000 0.404 13 M N 5.365 124.913 119.600 -0.086 0.000 2.464 13 M HA 0.678 5.160 4.480 0.003 0.000 0.308 13 M C -1.907 174.305 176.300 -0.147 0.000 1.127 13 M CA -0.623 54.579 55.300 -0.164 0.000 0.913 13 M CB 2.245 34.736 32.600 -0.182 0.000 1.689 13 M HN 0.365 nan 8.290 nan 0.000 0.445 14 V N 4.139 123.939 119.914 -0.190 0.000 2.540 14 V HA 0.558 4.681 4.120 0.003 0.000 0.302 14 V C -0.713 175.282 176.094 -0.165 0.000 1.035 14 V CA -0.832 61.384 62.300 -0.141 0.000 0.873 14 V CB 2.089 33.843 31.823 -0.114 0.000 0.992 14 V HN 0.863 nan 8.190 nan 0.000 0.428 15 K N 3.285 123.610 120.400 -0.125 0.000 2.397 15 K HA 0.837 5.159 4.320 0.003 0.000 0.253 15 K C -1.813 174.725 176.600 -0.102 0.000 0.932 15 K CA -0.481 55.738 56.287 -0.113 0.000 0.795 15 K CB 2.194 34.643 32.500 -0.086 0.000 1.159 15 K HN 0.492 nan 8.250 nan 0.000 0.424 16 V N 5.369 125.210 119.914 -0.121 0.000 2.638 16 V HA 0.494 4.616 4.120 0.003 0.000 0.306 16 V C -0.693 175.313 176.094 -0.148 0.000 1.052 16 V CA -0.895 61.314 62.300 -0.152 0.000 0.885 16 V CB 1.531 33.214 31.823 -0.234 0.000 0.999 16 V HN 0.700 nan 8.190 nan 0.000 0.424 17 L N 2.883 124.038 121.223 -0.113 0.000 2.341 17 L HA 0.689 5.031 4.340 0.003 0.000 0.267 17 L C -0.879 175.957 176.870 -0.057 0.000 1.009 17 L CA -0.593 54.206 54.840 -0.068 0.000 0.819 17 L CB 2.326 44.376 42.059 -0.016 0.000 1.323 17 L HN 0.580 nan 8.230 nan 0.000 0.425 18 D N 0.840 121.240 120.400 0.000 0.000 2.381 18 D HA 0.387 5.029 4.640 0.003 0.000 0.235 18 D C 0.273 176.673 176.300 0.167 0.000 1.068 18 D CA -0.364 53.698 54.000 0.103 0.000 0.832 18 D CB 2.305 43.179 40.800 0.123 0.000 1.101 18 D HN 0.605 nan 8.370 nan 0.000 0.515 19 A N 3.287 126.246 122.820 0.231 0.000 2.169 19 A HA 0.056 4.378 4.320 0.003 0.000 0.212 19 A C 1.813 179.512 177.584 0.190 0.000 1.153 19 A CA 0.440 52.588 52.037 0.185 0.000 0.756 19 A CB 0.175 19.279 19.000 0.174 0.000 0.813 19 A HN 0.473 nan 8.150 nan 0.000 0.471 20 V N -0.461 119.617 119.914 0.273 0.000 2.426 20 V HA -0.066 4.056 4.120 0.003 0.000 0.242 20 V C 2.327 178.526 176.094 0.175 0.000 1.036 20 V CA 1.626 64.063 62.300 0.229 0.000 1.044 20 V CB -0.513 31.494 31.823 0.308 0.000 0.688 20 V HN 0.501 nan 8.190 nan 0.000 0.462 21 R N -0.006 120.608 120.500 0.190 0.000 2.290 21 R HA 0.279 4.621 4.340 0.003 0.000 0.197 21 R C 1.282 177.641 176.300 0.098 0.000 0.913 21 R CA 0.627 56.807 56.100 0.132 0.000 1.040 21 R CB 0.390 30.770 30.300 0.133 0.000 0.992 21 R HN 0.543 nan 8.270 nan 0.000 0.500 22 G N 2.202 111.063 108.800 0.101 0.000 2.324 22 G HA2 -0.274 3.688 3.960 0.003 0.000 0.292 22 G HA3 -0.274 3.688 3.960 0.003 0.000 0.292 22 G C -0.191 174.743 174.900 0.058 0.000 1.079 22 G CA 0.541 45.685 45.100 0.072 0.000 1.026 22 G HN 0.432 nan 8.290 nan 0.000 0.506 23 S N -1.152 114.584 115.700 0.060 0.000 2.607 23 S HA 0.894 5.366 4.470 0.003 0.000 0.273 23 S C -2.854 171.761 174.600 0.025 0.000 1.148 23 S CA -1.170 57.057 58.200 0.044 0.000 0.833 23 S CB 3.190 66.424 63.200 0.055 0.000 1.130 23 S HN 0.285 nan 8.310 nan 0.000 0.470 24 P HA 0.287 nan 4.420 nan 0.000 0.268 24 P C -0.801 176.481 177.300 -0.031 0.000 1.208 24 P CA -0.053 63.035 63.100 -0.019 0.000 0.777 24 P CB 0.228 31.920 31.700 -0.013 0.000 0.875 25 A N 4.150 126.895 122.820 -0.125 0.000 2.294 25 A HA 0.447 4.769 4.320 0.003 0.000 0.316 25 A C 0.362 177.854 177.584 -0.153 0.000 1.359 25 A CA -0.667 51.211 52.037 -0.265 0.000 0.956 25 A CB -0.702 17.864 19.000 -0.724 0.000 1.155 25 A HN 0.443 nan 8.150 nan 0.000 0.544 26 I N 2.045 122.634 120.570 0.032 0.000 2.440 26 I HA 0.182 4.354 4.170 0.003 0.000 0.294 26 I C 1.110 177.265 176.117 0.063 0.000 0.995 26 I CA -0.388 60.931 61.300 0.032 0.000 1.306 26 I CB 0.961 38.989 38.000 0.046 0.000 1.407 26 I HN 0.895 nan 8.210 nan 0.000 0.501 27 N N 2.845 121.553 118.700 0.013 0.000 2.754 27 N HA -0.149 4.593 4.740 0.003 0.000 0.248 27 N C -0.817 174.711 175.510 0.030 0.000 1.093 27 N CA -0.125 52.935 53.050 0.016 0.000 0.699 27 N CB -0.193 38.309 38.487 0.026 0.000 1.016 27 N HN 0.283 nan 8.380 nan 0.000 0.552 28 V N 1.363 121.262 119.914 -0.024 0.000 2.455 28 V HA 0.468 4.590 4.120 0.003 0.000 0.273 28 V C 0.990 177.052 176.094 -0.053 0.000 1.045 28 V CA -0.114 62.151 62.300 -0.058 0.000 0.976 28 V CB 1.242 32.935 31.823 -0.216 0.000 0.993 28 V HN 0.353 nan 8.190 nan 0.000 0.475 29 A N 5.544 128.356 122.820 -0.013 0.000 2.401 29 A HA 0.641 4.963 4.320 0.003 0.000 0.259 29 A C -0.365 177.213 177.584 -0.012 0.000 1.103 29 A CA -0.214 51.811 52.037 -0.019 0.000 0.789 29 A CB 0.514 19.549 19.000 0.059 0.000 1.035 29 A HN 0.726 nan 8.150 nan 0.000 0.491 30 V N 4.389 124.249 119.914 -0.090 0.000 2.577 30 V HA 0.372 4.494 4.120 0.003 0.000 0.303 30 V C -0.606 175.375 176.094 -0.188 0.000 1.042 30 V CA -0.568 61.690 62.300 -0.070 0.000 0.872 30 V CB 1.599 33.364 31.823 -0.097 0.000 0.998 30 V HN 0.974 nan 8.190 nan 0.000 0.423 31 H N 2.836 121.832 119.070 -0.124 0.000 2.495 31 H HA 0.656 5.214 4.556 0.004 0.000 0.348 31 H C -1.146 173.991 175.328 -0.318 0.000 1.113 31 H CA -0.583 55.305 56.048 -0.266 0.000 1.195 31 H CB 2.665 32.254 29.762 -0.289 0.000 1.521 31 H HN 0.415 nan 8.280 nan 0.000 0.509 32 V N 4.610 124.345 119.914 -0.299 0.000 2.459 32 V HA 0.320 4.442 4.120 0.003 0.000 0.295 32 V C -0.538 175.380 176.094 -0.294 0.000 1.029 32 V CA -0.612 61.617 62.300 -0.118 0.000 0.874 32 V CB 0.902 32.798 31.823 0.120 0.000 0.985 32 V HN 0.479 nan 8.190 nan 0.000 0.438 33 F N 2.754 122.791 119.950 0.146 0.000 2.579 33 F HA 0.749 5.278 4.527 0.003 0.000 0.324 33 F C 0.205 176.120 175.800 0.193 0.000 1.058 33 F CA -0.861 57.258 58.000 0.199 0.000 0.944 33 F CB 1.868 40.933 39.000 0.109 0.000 1.245 33 F HN 0.314 nan 8.300 nan 0.000 0.477 34 R N 1.682 122.395 120.500 0.356 0.000 2.561 34 R HA 0.339 4.681 4.340 0.003 0.000 0.297 34 R C -1.009 175.297 176.300 0.010 0.000 0.969 34 R CA -0.847 55.200 56.100 -0.089 0.000 0.879 34 R CB 1.569 31.622 30.300 -0.412 0.000 1.178 34 R HN 0.675 nan 8.270 nan 0.000 0.445 35 K N 2.672 122.930 120.400 -0.237 0.000 2.379 35 K HA 0.213 4.535 4.320 0.003 0.000 0.284 35 K C -0.482 175.923 176.600 -0.325 0.000 1.044 35 K CA 0.033 55.994 56.287 -0.543 0.000 0.974 35 K CB 1.070 33.063 32.500 -0.844 0.000 0.962 35 K HN 0.670 nan 8.250 nan 0.000 0.474 36 A N 3.014 125.678 122.820 -0.260 0.000 2.246 36 A HA 0.445 4.767 4.320 0.003 0.000 0.291 36 A C 1.082 178.565 177.584 -0.169 0.000 1.103 36 A CA 0.310 52.252 52.037 -0.158 0.000 0.844 36 A CB 0.639 19.584 19.000 -0.093 0.000 1.136 36 A HN 0.873 nan 8.150 nan 0.000 0.500 37 A N -0.142 122.610 122.820 -0.114 0.000 2.024 37 A HA -0.117 4.205 4.320 0.003 0.000 0.220 37 A C 1.178 178.700 177.584 -0.104 0.000 1.164 37 A CA 2.090 54.067 52.037 -0.100 0.000 0.643 37 A CB -0.627 18.333 19.000 -0.066 0.000 0.806 37 A HN 0.842 nan 8.150 nan 0.000 0.451 38 D N -2.502 117.834 120.400 -0.106 0.000 2.342 38 D HA 0.114 4.756 4.640 0.003 0.000 0.221 38 D C -0.129 176.090 176.300 -0.135 0.000 1.101 38 D CA 0.457 54.398 54.000 -0.098 0.000 0.837 38 D CB -0.130 40.627 40.800 -0.072 0.000 0.938 38 D HN 0.280 nan 8.370 nan 0.000 0.508 39 D N -0.473 119.811 120.400 -0.193 0.000 2.911 39 D HA -0.148 4.494 4.640 0.003 0.000 0.199 39 D C -0.003 176.070 176.300 -0.379 0.000 1.041 39 D CA 1.447 55.278 54.000 -0.282 0.000 1.013 39 D CB -1.793 38.882 40.800 -0.209 0.000 1.093 39 D HN 0.567 nan 8.370 nan 0.000 0.431 40 T N -2.876 111.504 114.554 -0.289 0.000 2.874 40 T HA 0.436 4.788 4.350 0.003 0.000 0.281 40 T C 0.214 174.716 174.700 -0.330 0.000 0.994 40 T CA -0.539 61.403 62.100 -0.263 0.000 1.015 40 T CB 0.988 69.799 68.868 -0.094 0.000 1.028 40 T HN 0.164 nan 8.240 nan 0.000 0.523 41 W N 1.299 122.558 121.300 -0.068 0.000 2.357 41 W HA 0.381 5.044 4.660 0.006 0.000 0.317 41 W C 0.401 176.973 176.519 0.087 0.000 1.101 41 W CA -0.731 56.585 57.345 -0.048 0.000 1.380 41 W CB 0.366 29.686 29.460 -0.233 0.000 1.266 41 W HN 0.656 nan 8.180 nan 0.000 0.419 42 E N 4.743 125.149 120.200 0.343 0.000 2.259 42 E HA 0.157 4.509 4.350 0.003 0.000 0.281 42 E C -2.052 174.811 176.600 0.439 0.000 1.027 42 E CA -1.965 54.617 56.400 0.304 0.000 0.838 42 E CB 0.713 30.515 29.700 0.170 0.000 1.066 42 E HN -0.040 nan 8.360 nan 0.000 0.401 43 P HA -0.091 nan 4.420 nan 0.000 0.264 43 P C -0.746 176.653 177.300 0.165 0.000 1.193 43 P CA 0.479 63.689 63.100 0.183 0.000 0.763 43 P CB 0.329 32.098 31.700 0.116 0.000 0.810 44 F N 3.258 123.172 119.950 -0.061 0.000 2.537 44 F HA 0.581 5.108 4.527 0.000 0.000 0.277 44 F C 0.177 175.952 175.800 -0.041 0.000 1.013 44 F CA 0.608 58.615 58.000 0.012 0.000 1.332 44 F CB 0.421 39.503 39.000 0.136 0.000 1.108 44 F HN 0.402 nan 8.300 nan 0.000 0.679 45 A N -0.325 122.416 122.820 -0.132 0.000 2.597 45 A HA 0.631 4.953 4.320 0.003 0.000 0.292 45 A C -1.158 176.298 177.584 -0.213 0.000 1.057 45 A CA 0.040 51.941 52.037 -0.227 0.000 0.674 45 A CB 0.550 19.410 19.000 -0.233 0.000 1.278 45 A HN 0.527 nan 8.150 nan 0.000 0.416 46 S N -0.632 114.922 115.700 -0.244 0.000 2.596 46 S HA 0.988 5.460 4.470 0.003 0.000 0.270 46 S C -0.163 174.282 174.600 -0.258 0.000 1.155 46 S CA 0.032 58.035 58.200 -0.330 0.000 0.827 46 S CB 1.263 64.130 63.200 -0.555 0.000 1.130 46 S HN 2.693 nan 8.310 nan 0.000 0.467 47 G N 0.244 108.885 108.800 -0.266 0.000 2.427 47 G HA2 0.624 4.586 3.960 0.003 0.000 0.306 47 G HA3 0.624 4.586 3.960 0.003 0.000 0.306 47 G C -2.206 172.599 174.900 -0.158 0.000 1.280 47 G CA -0.573 44.418 45.100 -0.181 0.000 0.837 47 G HN 1.089 nan 8.290 nan 0.000 0.482 48 K N -1.097 119.238 120.400 -0.109 0.000 2.469 48 K HA 0.731 5.053 4.320 0.003 0.000 0.254 48 K C -0.107 176.450 176.600 -0.072 0.000 0.939 48 K CA -0.531 55.705 56.287 -0.085 0.000 0.812 48 K CB 1.929 34.394 32.500 -0.060 0.000 1.301 48 K HN 0.805 nan 8.250 nan 0.000 0.433 49 T N -0.329 114.179 114.554 -0.076 0.000 2.926 49 T HA 0.151 4.503 4.350 0.003 0.000 0.307 49 T C 0.699 175.375 174.700 -0.040 0.000 1.059 49 T CA -0.346 61.710 62.100 -0.074 0.000 1.122 49 T CB 0.816 69.623 68.868 -0.101 0.000 0.972 49 T HN 0.740 nan 8.240 nan 0.000 0.545 50 S N 1.615 117.302 115.700 -0.022 0.000 2.632 50 S HA 0.239 4.711 4.470 0.003 0.000 0.267 50 S C 1.128 175.726 174.600 -0.003 0.000 1.193 50 S CA -0.850 57.348 58.200 -0.002 0.000 1.003 50 S CB 0.342 63.556 63.200 0.024 0.000 1.073 50 S HN 0.737 nan 8.310 nan 0.000 0.553 51 E N 0.790 120.992 120.200 0.004 0.000 2.338 51 E HA -0.072 4.280 4.350 0.003 0.000 0.197 51 E C 1.974 178.578 176.600 0.006 0.000 1.007 51 E CA 1.238 57.642 56.400 0.006 0.000 0.849 51 E CB -0.408 29.296 29.700 0.006 0.000 0.774 51 E HN 0.752 nan 8.360 nan 0.000 0.506 52 S N -1.015 114.691 115.700 0.009 0.000 2.575 52 S HA 0.211 4.683 4.470 0.003 0.000 0.215 52 S C 1.586 176.183 174.600 -0.005 0.000 0.966 52 S CA 0.561 58.768 58.200 0.011 0.000 0.911 52 S CB 0.380 63.599 63.200 0.031 0.000 0.780 52 S HN 0.267 nan 8.310 nan 0.000 0.514 53 G N 0.671 109.457 108.800 -0.023 0.000 2.159 53 G HA2 -0.240 3.722 3.960 0.003 0.000 0.256 53 G HA3 -0.240 3.722 3.960 0.003 0.000 0.256 53 G C -0.277 174.577 174.900 -0.076 0.000 0.977 53 G CA 0.258 45.322 45.100 -0.060 0.000 0.652 53 G HN 0.626 nan 8.290 nan 0.000 0.531 54 E N -0.636 119.533 120.200 -0.051 0.000 2.214 54 E HA 0.645 4.997 4.350 0.003 0.000 0.274 54 E C -0.709 175.812 176.600 -0.131 0.000 0.977 54 E CA -0.972 55.360 56.400 -0.114 0.000 0.827 54 E CB 2.127 31.799 29.700 -0.046 0.000 1.130 54 E HN 0.212 nan 8.360 nan 0.000 0.394 55 L N 3.535 124.602 121.223 -0.260 0.000 2.377 55 L HA 0.286 4.628 4.340 0.003 0.000 0.270 55 L C -1.291 175.380 176.870 -0.331 0.000 0.991 55 L CA -0.373 54.343 54.840 -0.205 0.000 0.851 55 L CB 0.608 42.573 42.059 -0.156 0.000 1.218 55 L HN 0.540 nan 8.230 nan 0.000 0.420 56 H N 3.364 122.399 119.070 -0.057 0.000 2.567 56 H HA 0.568 5.115 4.556 -0.014 0.000 0.345 56 H C 0.787 176.077 175.328 -0.063 0.000 1.169 56 H CA 0.030 56.045 56.048 -0.054 0.000 1.227 56 H CB 1.965 31.702 29.762 -0.043 0.000 1.607 56 H HN 0.810 nan 8.280 nan 0.000 0.534 57 G N 1.292 110.132 108.800 0.066 0.000 2.143 57 G HA2 -0.266 3.696 3.960 0.003 0.000 0.248 57 G HA3 -0.266 3.696 3.960 0.003 0.000 0.248 57 G C 1.130 176.000 174.900 -0.051 0.000 0.991 57 G CA 0.509 45.612 45.100 0.004 0.000 0.689 57 G HN 0.561 nan 8.290 nan 0.000 0.522 58 L N -0.997 120.179 121.223 -0.078 0.000 2.042 58 L HA 0.127 4.469 4.340 0.003 0.000 0.210 58 L C 1.819 178.607 176.870 -0.138 0.000 1.076 58 L CA 2.163 56.934 54.840 -0.116 0.000 0.749 58 L CB -0.174 41.813 42.059 -0.120 0.000 0.893 58 L HN 0.484 nan 8.230 nan 0.000 0.432 59 T N -2.495 111.990 114.554 -0.115 0.000 2.681 59 T HA 0.453 4.805 4.350 0.003 0.000 0.296 59 T C -0.925 173.759 174.700 -0.026 0.000 1.157 59 T CA -0.146 61.898 62.100 -0.093 0.000 1.025 59 T CB 1.709 70.560 68.868 -0.028 0.000 1.441 59 T HN 0.195 nan 8.240 nan 0.000 0.504 60 T N -1.035 113.547 114.554 0.046 0.000 2.916 60 T HA 0.540 4.892 4.350 0.003 0.000 0.292 60 T C 0.837 175.637 174.700 0.167 0.000 1.064 60 T CA -0.651 61.496 62.100 0.078 0.000 1.011 60 T CB 1.682 70.581 68.868 0.052 0.000 1.152 60 T HN 0.627 nan 8.240 nan 0.000 0.510 61 E N 0.480 120.769 120.200 0.149 0.000 2.097 61 E HA -0.213 4.139 4.350 0.003 0.000 0.196 61 E C 1.846 178.553 176.600 0.179 0.000 1.000 61 E CA 1.754 58.261 56.400 0.178 0.000 0.804 61 E CB -0.004 29.767 29.700 0.118 0.000 0.740 61 E HN 0.748 nan 8.360 nan 0.000 0.454 62 E N 0.468 120.751 120.200 0.138 0.000 2.051 62 E HA -0.200 4.152 4.350 0.003 0.000 0.192 62 E C 1.946 178.646 176.600 0.167 0.000 0.991 62 E CA 1.154 57.627 56.400 0.123 0.000 0.799 62 E CB -0.007 29.743 29.700 0.084 0.000 0.748 62 E HN 0.321 nan 8.360 nan 0.000 0.449 63 E N -0.123 120.198 120.200 0.202 0.000 2.299 63 E HA -0.074 4.278 4.350 0.003 0.000 0.193 63 E C 0.377 177.285 176.600 0.515 0.000 0.998 63 E CA 0.006 56.568 56.400 0.270 0.000 0.851 63 E CB 0.075 29.864 29.700 0.148 0.000 0.795 63 E HN 0.045 nan 8.360 nan 0.000 0.492 64 F N 2.979 123.107 119.950 0.297 0.000 2.626 64 F HA 0.115 4.645 4.527 0.005 0.000 0.353 64 F C 0.254 176.146 175.800 0.154 0.000 1.230 64 F CA -1.497 56.662 58.000 0.264 0.000 1.298 64 F CB -0.476 38.617 39.000 0.154 0.000 1.670 64 F HN -0.301 nan 8.300 nan 0.000 0.633 65 V N 0.667 120.686 119.914 0.174 0.000 3.441 65 V HA 0.327 4.449 4.120 0.003 0.000 0.300 65 V C 0.751 176.805 176.094 -0.068 0.000 1.062 65 V CA -1.045 61.277 62.300 0.037 0.000 1.064 65 V CB 0.614 32.493 31.823 0.094 0.000 1.197 65 V HN 0.438 nan 8.190 nan 0.000 0.451 66 E N 0.715 120.881 120.200 -0.057 0.000 2.437 66 E HA 0.443 4.795 4.350 0.003 0.000 0.263 66 E C 0.052 176.628 176.600 -0.041 0.000 1.030 66 E CA 1.241 57.609 56.400 -0.054 0.000 0.934 66 E CB 0.601 30.279 29.700 -0.037 0.000 0.943 66 E HN 1.357 nan 8.360 nan 0.000 0.444 67 G N 2.496 111.267 108.800 -0.048 0.000 2.320 67 G HA2 0.211 4.173 3.960 0.003 0.000 0.297 67 G HA3 0.211 4.173 3.960 0.003 0.000 0.297 67 G C -1.203 173.556 174.900 -0.234 0.000 1.344 67 G CA -0.733 44.233 45.100 -0.223 0.000 0.851 67 G HN 0.469 nan 8.290 nan 0.000 0.567 68 I N 0.925 121.290 120.570 -0.341 0.000 2.315 68 I HA 0.420 4.592 4.170 0.003 0.000 0.291 68 I C -0.846 175.076 176.117 -0.325 0.000 1.006 68 I CA -0.564 60.601 61.300 -0.225 0.000 1.265 68 I CB 1.011 38.942 38.000 -0.115 0.000 1.387 68 I HN 0.366 nan 8.210 nan 0.000 0.475 69 Y N 5.098 125.211 120.300 -0.313 0.000 2.409 69 Y HA 0.462 5.017 4.550 0.008 0.000 0.339 69 Y C 0.048 175.754 175.900 -0.323 0.000 1.033 69 Y CA -0.818 57.071 58.100 -0.351 0.000 1.094 69 Y CB 1.804 39.836 38.460 -0.713 0.000 1.210 69 Y HN 0.398 nan 8.280 nan 0.000 0.456 70 K N 2.205 122.569 120.400 -0.060 0.000 2.358 70 K HA 0.661 4.983 4.320 0.003 0.000 0.260 70 K C -1.942 174.679 176.600 0.035 0.000 0.956 70 K CA -0.563 55.609 56.287 -0.191 0.000 0.834 70 K CB 1.085 33.101 32.500 -0.807 0.000 1.102 70 K HN 0.527 nan 8.250 nan 0.000 0.431 71 V N 4.625 124.596 119.914 0.096 0.000 2.333 71 V HA 0.207 4.329 4.120 0.003 0.000 0.274 71 V C -0.281 175.847 176.094 0.057 0.000 1.028 71 V CA -0.577 61.788 62.300 0.109 0.000 0.851 71 V CB 1.020 32.940 31.823 0.162 0.000 1.000 71 V HN 0.808 nan 8.190 nan 0.000 0.456 72 E N 5.955 126.190 120.200 0.059 0.000 2.113 72 E HA 0.484 4.836 4.350 0.003 0.000 0.273 72 E C -1.125 175.482 176.600 0.012 0.000 0.924 72 E CA -0.618 55.781 56.400 -0.002 0.000 0.764 72 E CB 1.164 30.830 29.700 -0.057 0.000 1.104 72 E HN 0.661 nan 8.360 nan 0.000 0.406 73 I N 3.954 124.513 120.570 -0.018 0.000 2.321 73 I HA 0.088 4.260 4.170 0.003 0.000 0.291 73 I C 0.124 176.244 176.117 0.005 0.000 0.998 73 I CA -0.664 60.615 61.300 -0.035 0.000 1.227 73 I CB 1.238 39.174 38.000 -0.107 0.000 1.368 73 I HN 0.501 nan 8.210 nan 0.000 0.466 74 D N 5.018 125.440 120.400 0.036 0.000 2.671 74 D HA -0.021 4.621 4.640 0.003 0.000 0.228 74 D C 1.530 177.876 176.300 0.075 0.000 1.102 74 D CA -0.026 54.024 54.000 0.083 0.000 1.044 74 D CB 0.407 41.267 40.800 0.099 0.000 1.113 74 D HN 0.683 nan 8.370 nan 0.000 0.480 75 T N -0.713 113.888 114.554 0.077 0.000 2.821 75 T HA -0.185 4.167 4.350 0.003 0.000 0.267 75 T C 1.811 176.668 174.700 0.262 0.000 1.046 75 T CA 0.936 63.102 62.100 0.110 0.000 1.139 75 T CB -0.044 68.913 68.868 0.149 0.000 0.871 75 T HN 0.274 nan 8.240 nan 0.000 0.454 76 K N 1.052 121.594 120.400 0.237 0.000 2.057 76 K HA -0.062 4.260 4.320 0.003 0.000 0.207 76 K C 2.550 179.265 176.600 0.193 0.000 1.049 76 K CA 1.456 57.886 56.287 0.238 0.000 0.931 76 K CB -0.329 32.251 32.500 0.134 0.000 0.714 76 K HN 0.336 nan 8.250 nan 0.000 0.440 77 S N 0.091 115.874 115.700 0.139 0.000 2.382 77 S HA -0.174 4.299 4.470 0.003 0.000 0.228 77 S C 1.559 176.206 174.600 0.078 0.000 1.027 77 S CA 1.248 59.506 58.200 0.098 0.000 0.991 77 S CB -0.490 62.760 63.200 0.083 0.000 0.823 77 S HN 0.434 nan 8.310 nan 0.000 0.469 78 Y N 0.965 121.225 120.300 -0.068 0.000 2.097 78 Y HA -0.222 4.335 4.550 0.012 0.000 0.282 78 Y C 1.901 177.692 175.900 -0.182 0.000 1.152 78 Y CA 1.422 59.400 58.100 -0.203 0.000 1.136 78 Y CB -0.684 37.539 38.460 -0.396 0.000 0.975 78 Y HN 0.277 nan 8.280 nan 0.000 0.498 79 W N 0.809 122.109 121.300 0.001 0.000 2.358 79 W HA -0.127 4.537 4.660 0.005 0.000 0.303 79 W C 2.461 178.922 176.519 -0.098 0.000 1.208 79 W CA 1.414 58.710 57.345 -0.081 0.000 1.274 79 W CB -0.233 29.263 29.460 0.059 0.000 1.138 79 W HN -0.089 nan 8.180 nan 0.000 0.515 80 K N 0.087 120.586 120.400 0.166 0.000 2.097 80 K HA -0.127 4.195 4.320 0.003 0.000 0.206 80 K C 2.210 178.822 176.600 0.019 0.000 1.049 80 K CA 1.351 57.690 56.287 0.087 0.000 0.933 80 K CB -0.545 31.999 32.500 0.074 0.000 0.717 80 K HN 0.117 nan 8.250 nan 0.000 0.442 81 A N 1.120 123.918 122.820 -0.037 0.000 2.019 81 A HA -0.098 4.224 4.320 0.003 0.000 0.219 81 A C 1.845 179.371 177.584 -0.097 0.000 1.164 81 A CA 1.158 53.151 52.037 -0.074 0.000 0.644 81 A CB -0.393 18.550 19.000 -0.096 0.000 0.805 81 A HN 0.189 nan 8.150 nan 0.000 0.449 82 L N -1.370 119.775 121.223 -0.130 0.000 2.592 82 L HA 0.222 4.564 4.340 0.003 0.000 0.227 82 L C 1.527 178.405 176.870 0.012 0.000 1.127 82 L CA 0.461 55.249 54.840 -0.086 0.000 0.884 82 L CB -0.138 41.836 42.059 -0.141 0.000 1.065 82 L HN 0.557 nan 8.230 nan 0.000 0.457 83 G N 0.714 109.529 108.800 0.026 0.000 2.137 83 G HA2 -0.223 3.739 3.960 0.003 0.000 0.237 83 G HA3 -0.223 3.739 3.960 0.003 0.000 0.237 83 G C 0.021 174.961 174.900 0.066 0.000 1.002 83 G CA -0.271 44.853 45.100 0.042 0.000 0.702 83 G HN 0.150 nan 8.290 nan 0.000 0.515 84 I N 0.670 121.305 120.570 0.109 0.000 2.474 84 I HA 0.532 4.704 4.170 0.003 0.000 0.294 84 I C 0.463 176.635 176.117 0.092 0.000 1.005 84 I CA -0.974 60.389 61.300 0.105 0.000 1.113 84 I CB 1.712 39.813 38.000 0.169 0.000 1.289 84 I HN 0.081 nan 8.210 nan 0.000 0.436 85 S N 7.988 123.711 115.700 0.037 0.000 2.409 85 S HA 0.487 4.959 4.470 0.003 0.000 0.308 85 S C -2.077 172.480 174.600 -0.071 0.000 1.080 85 S CA -0.942 57.265 58.200 0.013 0.000 1.081 85 S CB 0.031 63.241 63.200 0.018 0.000 1.009 85 S HN 0.439 nan 8.310 nan 0.000 0.502 86 P HA 0.321 nan 4.420 nan 0.000 0.284 86 P C 0.410 177.521 177.300 -0.314 0.000 1.287 86 P CA -0.733 62.205 63.100 -0.271 0.000 0.824 86 P CB 0.702 32.333 31.700 -0.115 0.000 1.180 87 F N 0.193 119.726 119.950 -0.696 0.000 2.179 87 F HA 0.055 4.583 4.527 0.002 0.000 0.292 87 F C 1.004 176.534 175.800 -0.450 0.000 1.089 87 F CA 1.000 58.566 58.000 -0.724 0.000 1.295 87 F CB -0.650 37.721 39.000 -1.049 0.000 1.041 87 F HN 0.285 nan 8.300 nan 0.000 0.487 88 H N 0.294 119.314 119.070 -0.083 0.000 2.505 88 H HA 0.175 4.734 4.556 0.006 0.000 0.351 88 H C 1.217 176.471 175.328 -0.124 0.000 1.151 88 H CA -0.158 55.833 56.048 -0.095 0.000 1.339 88 H CB 0.740 30.594 29.762 0.153 0.000 1.483 88 H HN 0.039 nan 8.280 nan 0.000 0.558 89 E N 1.153 121.285 120.200 -0.114 0.000 2.076 89 E HA -0.040 4.312 4.350 0.003 0.000 0.190 89 E C -0.058 176.512 176.600 -0.049 0.000 0.979 89 E CA 1.095 57.406 56.400 -0.149 0.000 0.807 89 E CB 0.107 29.617 29.700 -0.316 0.000 0.761 89 E HN 0.788 nan 8.360 nan 0.000 0.454 90 H N -2.896 116.201 119.070 0.046 0.000 2.932 90 H HA 0.678 5.235 4.556 0.002 0.000 0.307 90 H C -1.399 173.828 175.328 -0.168 0.000 1.391 90 H CA -0.794 55.232 56.048 -0.037 0.000 1.130 90 H CB 0.899 30.637 29.762 -0.040 0.000 1.836 90 H HN 0.004 nan 8.280 nan 0.000 0.522 91 A N 0.642 123.359 122.820 -0.171 0.000 2.318 91 A HA 0.573 4.895 4.320 0.003 0.000 0.317 91 A C -0.800 176.695 177.584 -0.148 0.000 1.159 91 A CA -0.776 50.914 52.037 -0.577 0.000 0.799 91 A CB 0.722 19.049 19.000 -1.122 0.000 1.194 91 A HN 0.648 nan 8.150 nan 0.000 0.479 92 E N 0.896 121.094 120.200 -0.002 0.000 2.207 92 E HA 0.598 4.950 4.350 0.003 0.000 0.270 92 E C -1.308 175.352 176.600 0.100 0.000 0.927 92 E CA -0.888 55.549 56.400 0.061 0.000 0.799 92 E CB 2.464 32.213 29.700 0.081 0.000 1.172 92 E HN 0.342 nan 8.360 nan 0.000 0.404 93 V N 2.429 122.406 119.914 0.106 0.000 2.524 93 V HA 0.286 4.408 4.120 0.003 0.000 0.297 93 V C -0.711 175.541 176.094 0.263 0.000 1.035 93 V CA -0.838 61.575 62.300 0.189 0.000 0.867 93 V CB 1.698 33.630 31.823 0.182 0.000 1.004 93 V HN 0.406 nan 8.190 nan 0.000 0.426 94 V N 6.465 126.539 119.914 0.266 0.000 2.444 94 V HA 0.760 4.882 4.120 0.003 0.000 0.294 94 V C -0.638 175.662 176.094 0.345 0.000 1.022 94 V CA -0.512 61.918 62.300 0.216 0.000 0.850 94 V CB 1.263 33.168 31.823 0.136 0.000 0.992 94 V HN 0.837 nan 8.190 nan 0.000 0.426 95 F N 0.989 121.014 119.950 0.125 0.000 2.678 95 F HA 0.724 5.258 4.527 0.012 0.000 0.308 95 F C -0.358 175.508 175.800 0.109 0.000 1.118 95 F CA -0.938 57.122 58.000 0.101 0.000 0.959 95 F CB 1.126 40.167 39.000 0.068 0.000 1.305 95 F HN 0.231 nan 8.300 nan 0.000 0.443 96 T N 2.234 116.899 114.554 0.185 0.000 2.832 96 T HA 0.680 5.032 4.350 0.003 0.000 0.296 96 T C -0.116 174.692 174.700 0.181 0.000 0.968 96 T CA 0.132 62.290 62.100 0.096 0.000 1.107 96 T CB 0.944 69.865 68.868 0.088 0.000 0.916 96 T HN 0.932 nan 8.240 nan 0.000 0.517 97 A N 3.422 126.268 122.820 0.044 0.000 2.365 97 A HA 0.676 4.998 4.320 0.003 0.000 0.318 97 A C 0.522 178.066 177.584 -0.066 0.000 1.091 97 A CA -0.894 51.090 52.037 -0.089 0.000 0.763 97 A CB 0.521 19.163 19.000 -0.597 0.000 1.248 97 A HN 0.830 nan 8.150 nan 0.000 0.442 98 N N 0.868 119.608 118.700 0.067 0.000 2.741 98 N HA -0.170 4.572 4.740 0.003 0.000 0.250 98 N C 0.226 175.745 175.510 0.016 0.000 1.115 98 N CA 1.308 54.367 53.050 0.016 0.000 0.724 98 N CB -0.762 37.629 38.487 -0.160 0.000 1.090 98 N HN 0.939 nan 8.380 nan 0.000 0.558 99 D N -1.387 119.042 120.400 0.047 0.000 2.349 99 D HA 0.046 4.688 4.640 0.003 0.000 0.215 99 D C 0.338 176.655 176.300 0.029 0.000 1.016 99 D CA 0.322 54.339 54.000 0.029 0.000 0.870 99 D CB 0.016 40.835 40.800 0.031 0.000 0.917 99 D HN 0.086 nan 8.370 nan 0.000 0.524 100 S N -0.201 115.522 115.700 0.038 0.000 2.711 100 S HA 0.567 5.039 4.470 0.003 0.000 0.247 100 S C 0.404 175.019 174.600 0.024 0.000 1.079 100 S CA -0.061 58.155 58.200 0.028 0.000 1.050 100 S CB 0.761 63.978 63.200 0.029 0.000 0.885 100 S HN 0.755 nan 8.310 nan 0.000 0.498 101 G N 2.558 111.371 108.800 0.023 0.000 2.541 101 G HA2 -0.064 3.898 3.960 0.003 0.000 0.686 101 G HA3 -0.064 3.898 3.960 0.003 0.000 0.686 101 G C -3.518 171.399 174.900 0.028 0.000 1.286 101 G CA -1.364 43.748 45.100 0.020 0.000 0.894 101 G HN 0.081 nan 8.290 nan 0.000 0.575 102 P HA 0.385 nan 4.420 nan 0.000 0.267 102 P C -0.164 177.165 177.300 0.048 0.000 1.205 102 P CA 0.150 63.282 63.100 0.053 0.000 0.765 102 P CB 0.612 32.350 31.700 0.063 0.000 0.828 103 R N 2.671 123.220 120.500 0.081 0.000 2.912 103 R HA 0.524 4.866 4.340 0.003 0.000 0.262 103 R C 0.129 176.411 176.300 -0.031 0.000 1.057 103 R CA -0.982 55.074 56.100 -0.074 0.000 0.981 103 R CB 1.744 31.848 30.300 -0.327 0.000 1.201 103 R HN 0.454 nan 8.270 nan 0.000 0.484 104 R N 1.152 121.547 120.500 -0.175 0.000 2.338 104 R HA 0.412 4.754 4.340 0.003 0.000 0.317 104 R C -0.890 175.261 176.300 -0.250 0.000 0.968 104 R CA -0.510 55.557 56.100 -0.055 0.000 0.849 104 R CB 1.105 31.396 30.300 -0.014 0.000 1.128 104 R HN 0.442 nan 8.270 nan 0.000 0.448 105 Y N 0.528 120.868 120.300 0.067 0.000 2.341 105 Y HA 0.284 4.834 4.550 -0.001 0.000 0.338 105 Y C 0.295 176.163 175.900 -0.054 0.000 0.965 105 Y CA -0.644 57.454 58.100 -0.003 0.000 1.108 105 Y CB 2.364 40.842 38.460 0.029 0.000 1.180 105 Y HN 0.400 nan 8.280 nan 0.000 0.458 106 T N 5.252 119.826 114.554 0.034 0.000 2.779 106 T HA 0.497 4.849 4.350 0.003 0.000 0.280 106 T C -0.469 174.208 174.700 -0.039 0.000 0.987 106 T CA -0.535 61.556 62.100 -0.015 0.000 0.966 106 T CB 0.460 69.308 68.868 -0.033 0.000 0.933 106 T HN 0.262 nan 8.240 nan 0.000 0.442 107 I N 3.333 123.870 120.570 -0.054 0.000 2.328 107 I HA 0.551 4.723 4.170 0.003 0.000 0.287 107 I C 0.373 176.456 176.117 -0.056 0.000 1.012 107 I CA -0.981 60.279 61.300 -0.067 0.000 1.195 107 I CB 0.487 38.452 38.000 -0.058 0.000 1.350 107 I HN 0.651 nan 8.210 nan 0.000 0.464 108 A N 5.507 128.302 122.820 -0.043 0.000 2.324 108 A HA 0.942 5.264 4.320 0.003 0.000 0.330 108 A C -0.349 177.225 177.584 -0.017 0.000 1.165 108 A CA -0.476 51.539 52.037 -0.037 0.000 0.813 108 A CB 1.464 20.448 19.000 -0.028 0.000 1.197 108 A HN 0.816 nan 8.150 nan 0.000 0.484 109 A N 1.254 124.060 122.820 -0.024 0.000 2.449 109 A HA 0.703 5.025 4.320 0.003 0.000 0.302 109 A C -1.483 176.104 177.584 0.006 0.000 1.048 109 A CA -0.419 51.620 52.037 0.004 0.000 0.708 109 A CB 1.342 20.319 19.000 -0.038 0.000 1.274 109 A HN 1.585 nan 8.150 nan 0.000 0.410 110 L N 2.663 123.925 121.223 0.064 0.000 2.349 110 L HA 0.707 5.049 4.340 0.003 0.000 0.278 110 L C -1.371 175.595 176.870 0.159 0.000 0.996 110 L CA -0.290 54.597 54.840 0.080 0.000 0.825 110 L CB 1.136 43.243 42.059 0.079 0.000 1.243 110 L HN 0.622 nan 8.230 nan 0.000 0.412 111 L N 4.243 125.575 121.223 0.181 0.000 2.329 111 L HA 0.716 5.058 4.340 0.003 0.000 0.279 111 L C -0.075 177.128 176.870 0.555 0.000 1.014 111 L CA -0.376 54.682 54.840 0.363 0.000 0.814 111 L CB 1.801 44.030 42.059 0.283 0.000 1.257 111 L HN 0.623 nan 8.230 nan 0.000 0.424 112 S N 1.859 117.866 115.700 0.513 0.000 2.671 112 S HA 0.476 4.948 4.470 0.003 0.000 0.299 112 S C -2.079 172.500 174.600 -0.035 0.000 1.116 112 S CA -1.014 57.367 58.200 0.301 0.000 0.912 112 S CB 2.346 65.646 63.200 0.167 0.000 1.130 112 S HN 0.362 nan 8.310 nan 0.000 0.501 113 P HA -0.018 nan 4.420 nan 0.000 0.217 113 P C 0.047 177.206 177.300 -0.234 0.000 1.150 113 P CA 1.296 63.950 63.100 -0.744 0.000 0.832 113 P CB 0.059 31.404 31.700 -0.592 0.000 0.787 114 Y N -1.925 118.331 120.300 -0.073 0.000 2.636 114 Y HA 0.452 5.003 4.550 0.002 0.000 0.260 114 Y C 0.717 176.720 175.900 0.171 0.000 1.177 114 Y CA -0.076 58.021 58.100 -0.004 0.000 1.209 114 Y CB 0.544 38.896 38.460 -0.181 0.000 1.166 114 Y HN -0.172 nan 8.280 nan 0.000 0.531 115 S N -0.093 115.824 115.700 0.362 0.000 2.547 115 S HA 0.658 5.130 4.470 0.003 0.000 0.270 115 S C -1.786 172.966 174.600 0.253 0.000 1.150 115 S CA -0.525 57.826 58.200 0.251 0.000 0.850 115 S CB 0.861 64.134 63.200 0.122 0.000 1.118 115 S HN 0.191 nan 8.310 nan 0.000 0.461 116 Y N -0.105 120.208 120.300 0.021 0.000 2.638 116 Y HA 0.840 5.389 4.550 -0.000 0.000 0.335 116 Y C -0.750 175.150 175.900 0.001 0.000 1.155 116 Y CA -0.783 57.328 58.100 0.018 0.000 1.046 116 Y CB 1.008 39.458 38.460 -0.018 0.000 1.303 116 Y HN 0.713 nan 8.280 nan 0.000 0.460 117 S N 0.518 116.336 115.700 0.196 0.000 2.569 117 S HA 0.823 5.295 4.470 0.003 0.000 0.280 117 S C -1.166 173.538 174.600 0.174 0.000 1.111 117 S CA -0.554 57.711 58.200 0.109 0.000 0.887 117 S CB 2.000 65.228 63.200 0.046 0.000 1.095 117 S HN 1.107 nan 8.310 nan 0.000 0.476 118 T N 0.618 115.249 114.554 0.129 0.000 2.909 118 T HA 0.733 5.085 4.350 0.003 0.000 0.299 118 T C -1.183 173.545 174.700 0.047 0.000 1.073 118 T CA -0.213 61.946 62.100 0.098 0.000 0.999 118 T CB 1.985 70.933 68.868 0.133 0.000 1.098 118 T HN 0.913 nan 8.240 nan 0.000 0.477 119 T N 1.526 116.090 114.554 0.018 0.000 2.883 119 T HA 0.786 5.138 4.350 0.003 0.000 0.301 119 T C -1.467 173.214 174.700 -0.031 0.000 1.158 119 T CA -0.307 61.791 62.100 -0.003 0.000 1.007 119 T CB 1.353 70.219 68.868 -0.002 0.000 1.186 119 T HN 0.944 nan 8.240 nan 0.000 0.499 120 A N 2.213 125.006 122.820 -0.046 0.000 2.342 120 A HA 0.769 5.091 4.320 0.003 0.000 0.323 120 A C -0.989 176.564 177.584 -0.052 0.000 1.125 120 A CA -0.531 51.463 52.037 -0.073 0.000 0.785 120 A CB 1.235 20.164 19.000 -0.119 0.000 1.221 120 A HN 0.696 nan 8.150 nan 0.000 0.463 121 V N 3.136 123.018 119.914 -0.054 0.000 2.378 121 V HA 0.446 4.568 4.120 0.003 0.000 0.288 121 V C -0.501 175.532 176.094 -0.101 0.000 1.016 121 V CA -0.449 61.815 62.300 -0.060 0.000 0.840 121 V CB 1.212 33.008 31.823 -0.046 0.000 0.994 121 V HN 0.624 nan 8.190 nan 0.000 0.431 122 V N 4.451 124.282 119.914 -0.138 0.000 2.409 122 V HA 0.708 4.830 4.120 0.003 0.000 0.291 122 V C 0.213 176.183 176.094 -0.207 0.000 1.020 122 V CA -0.339 61.795 62.300 -0.275 0.000 0.848 122 V CB 1.989 33.634 31.823 -0.296 0.000 0.990 122 V HN 0.993 nan 8.190 nan 0.000 0.430 123 T N 0.582 115.002 114.554 -0.224 0.000 2.907 123 T HA 0.531 4.883 4.350 0.003 0.000 0.292 123 T C -0.695 173.926 174.700 -0.130 0.000 1.043 123 T CA -0.813 61.206 62.100 -0.135 0.000 1.003 123 T CB 2.098 70.915 68.868 -0.086 0.000 1.084 123 T HN 0.440 nan 8.240 nan 0.000 0.483 124 N N 3.152 121.804 118.700 -0.081 0.000 2.469 124 N HA 0.449 5.191 4.740 0.003 0.000 0.253 124 N C -2.045 173.446 175.510 -0.033 0.000 0.970 124 N CA -1.485 51.532 53.050 -0.057 0.000 0.940 124 N CB 0.635 39.097 38.487 -0.042 0.000 1.128 124 N HN 0.626 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 63.096 63.100 -0.008 0.000 0.800 125 P CB 0.000 31.704 31.700 0.006 0.000 0.726