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 3esn_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 0.000 177.287 177.300 -0.022 0.000 1.155 11 P CA 0.000 63.139 63.100 0.065 0.000 0.800 11 P CB 0.000 31.855 31.700 0.259 0.000 0.726 12 L N 1.308 122.420 121.223 -0.185 0.000 2.439 12 L HA 0.796 5.138 4.340 0.003 0.000 0.270 12 L C -1.222 175.550 176.870 -0.164 0.000 0.972 12 L CA -0.373 54.332 54.840 -0.224 0.000 0.836 12 L CB 2.300 44.038 42.059 -0.533 0.000 1.255 12 L HN 0.058 nan 8.230 nan 0.000 0.404 13 M N 5.423 124.942 119.600 -0.136 0.000 2.446 13 M HA 0.646 5.128 4.480 0.003 0.000 0.294 13 M C -2.004 174.190 176.300 -0.175 0.000 1.158 13 M CA -0.586 54.583 55.300 -0.218 0.000 0.899 13 M CB 2.253 34.686 32.600 -0.279 0.000 1.687 13 M HN 0.362 nan 8.290 nan 0.000 0.455 14 V N 4.247 124.042 119.914 -0.200 0.000 2.540 14 V HA 0.566 4.688 4.120 0.003 0.000 0.302 14 V C -0.636 175.364 176.094 -0.156 0.000 1.035 14 V CA -0.810 61.403 62.300 -0.144 0.000 0.873 14 V CB 2.037 33.792 31.823 -0.114 0.000 0.992 14 V HN 0.855 nan 8.190 nan 0.000 0.428 15 K N 3.278 123.605 120.400 -0.123 0.000 2.378 15 K HA 0.850 5.172 4.320 0.003 0.000 0.252 15 K C -1.820 174.720 176.600 -0.100 0.000 0.931 15 K CA -0.502 55.721 56.287 -0.107 0.000 0.794 15 K CB 2.244 34.694 32.500 -0.084 0.000 1.181 15 K HN 0.492 nan 8.250 nan 0.000 0.425 16 V N 5.199 125.043 119.914 -0.115 0.000 2.686 16 V HA 0.478 4.600 4.120 0.003 0.000 0.306 16 V C -0.715 175.296 176.094 -0.139 0.000 1.065 16 V CA -0.905 61.306 62.300 -0.148 0.000 0.894 16 V CB 1.591 33.273 31.823 -0.235 0.000 1.004 16 V HN 0.704 nan 8.190 nan 0.000 0.424 17 L N 2.893 124.053 121.223 -0.104 0.000 2.341 17 L HA 0.684 5.026 4.340 0.003 0.000 0.267 17 L C -0.887 175.956 176.870 -0.045 0.000 1.009 17 L CA -0.576 54.228 54.840 -0.060 0.000 0.819 17 L CB 2.326 44.378 42.059 -0.011 0.000 1.323 17 L HN 0.589 nan 8.230 nan 0.000 0.425 18 D N 0.948 121.353 120.400 0.008 0.000 2.381 18 D HA 0.376 5.017 4.640 0.003 0.000 0.235 18 D C 0.289 176.687 176.300 0.164 0.000 1.068 18 D CA -0.353 53.711 54.000 0.106 0.000 0.832 18 D CB 2.294 43.169 40.800 0.125 0.000 1.101 18 D HN 0.608 nan 8.370 nan 0.000 0.515 19 A N 3.254 126.205 122.820 0.219 0.000 2.169 19 A HA 0.051 4.373 4.320 0.003 0.000 0.212 19 A C 1.790 179.482 177.584 0.181 0.000 1.153 19 A CA 0.451 52.593 52.037 0.174 0.000 0.756 19 A CB 0.194 19.294 19.000 0.167 0.000 0.813 19 A HN 0.473 nan 8.150 nan 0.000 0.471 20 V N -0.643 119.425 119.914 0.257 0.000 2.500 20 V HA -0.052 4.070 4.120 0.003 0.000 0.243 20 V C 2.312 178.509 176.094 0.171 0.000 1.039 20 V CA 1.614 64.044 62.300 0.217 0.000 1.053 20 V CB -0.506 31.493 31.823 0.293 0.000 0.695 20 V HN 0.507 nan 8.190 nan 0.000 0.463 21 R N 0.068 120.679 120.500 0.184 0.000 2.290 21 R HA 0.303 4.645 4.340 0.003 0.000 0.197 21 R C 1.384 177.743 176.300 0.097 0.000 0.913 21 R CA 0.624 56.802 56.100 0.131 0.000 1.040 21 R CB 0.357 30.737 30.300 0.133 0.000 0.992 21 R HN 0.517 nan 8.270 nan 0.000 0.500 22 G N 1.928 110.787 108.800 0.098 0.000 2.298 22 G HA2 -0.284 3.678 3.960 0.003 0.000 0.287 22 G HA3 -0.284 3.678 3.960 0.003 0.000 0.287 22 G C -0.183 174.751 174.900 0.057 0.000 1.075 22 G CA 0.532 45.674 45.100 0.070 0.000 0.960 22 G HN 0.442 nan 8.290 nan 0.000 0.502 23 S N -1.734 114.002 115.700 0.059 0.000 2.638 23 S HA 0.880 5.352 4.470 0.003 0.000 0.274 23 S C -3.086 171.531 174.600 0.028 0.000 1.157 23 S CA -1.401 56.826 58.200 0.044 0.000 0.826 23 S CB 2.892 66.124 63.200 0.054 0.000 1.139 23 S HN 0.119 nan 8.310 nan 0.000 0.474 24 P HA 0.345 nan 4.420 nan 0.000 0.268 24 P C -0.945 176.342 177.300 -0.021 0.000 1.208 24 P CA -0.136 62.957 63.100 -0.013 0.000 0.777 24 P CB 0.179 31.873 31.700 -0.009 0.000 0.875 25 A N 3.684 126.441 122.820 -0.104 0.000 2.316 25 A HA 0.429 4.751 4.320 0.003 0.000 0.311 25 A C 0.134 177.641 177.584 -0.129 0.000 1.339 25 A CA -0.533 51.375 52.037 -0.214 0.000 0.960 25 A CB -0.817 17.796 19.000 -0.645 0.000 1.152 25 A HN 0.439 nan 8.150 nan 0.000 0.547 26 I N 1.886 122.483 120.570 0.045 0.000 2.440 26 I HA 0.206 4.378 4.170 0.003 0.000 0.294 26 I C 0.845 177.009 176.117 0.078 0.000 0.995 26 I CA -0.392 60.931 61.300 0.039 0.000 1.306 26 I CB 0.896 38.922 38.000 0.043 0.000 1.407 26 I HN 0.773 nan 8.210 nan 0.000 0.501 27 N N 2.989 121.704 118.700 0.025 0.000 2.754 27 N HA -0.150 4.592 4.740 0.003 0.000 0.248 27 N C -0.982 174.557 175.510 0.048 0.000 1.093 27 N CA 0.315 53.382 53.050 0.028 0.000 0.699 27 N CB -0.825 37.682 38.487 0.034 0.000 1.016 27 N HN 0.323 nan 8.380 nan 0.000 0.552 28 V N 0.509 120.415 119.914 -0.014 0.000 2.432 28 V HA 0.619 4.741 4.120 0.003 0.000 0.271 28 V C 1.149 177.214 176.094 -0.050 0.000 1.046 28 V CA -0.352 61.915 62.300 -0.055 0.000 0.945 28 V CB 1.062 32.746 31.823 -0.232 0.000 0.992 28 V HN 0.439 nan 8.190 nan 0.000 0.471 29 A N 5.451 128.266 122.820 -0.008 0.000 2.401 29 A HA 0.653 4.975 4.320 0.003 0.000 0.259 29 A C -0.374 177.200 177.584 -0.016 0.000 1.103 29 A CA -0.234 51.791 52.037 -0.019 0.000 0.789 29 A CB 0.544 19.583 19.000 0.065 0.000 1.035 29 A HN 0.728 nan 8.150 nan 0.000 0.491 30 V N 3.792 123.639 119.914 -0.112 0.000 2.577 30 V HA 0.362 4.483 4.120 0.003 0.000 0.303 30 V C -1.106 174.856 176.094 -0.221 0.000 1.042 30 V CA -0.526 61.723 62.300 -0.085 0.000 0.872 30 V CB 1.608 33.370 31.823 -0.102 0.000 0.998 30 V HN 0.991 nan 8.190 nan 0.000 0.423 31 H N 2.218 121.230 119.070 -0.098 0.000 2.505 31 H HA 0.723 5.282 4.556 0.004 0.000 0.338 31 H C -0.572 174.592 175.328 -0.274 0.000 1.057 31 H CA -0.547 55.370 56.048 -0.219 0.000 1.202 31 H CB 2.015 31.665 29.762 -0.187 0.000 1.466 31 H HN 0.445 nan 8.280 nan 0.000 0.499 32 V N 4.555 124.308 119.914 -0.268 0.000 2.459 32 V HA 0.402 4.524 4.120 0.003 0.000 0.295 32 V C -0.613 175.289 176.094 -0.320 0.000 1.029 32 V CA -0.666 61.565 62.300 -0.115 0.000 0.874 32 V CB 0.630 32.520 31.823 0.111 0.000 0.985 32 V HN 0.533 nan 8.190 nan 0.000 0.438 33 F N 2.774 122.789 119.950 0.107 0.000 2.579 33 F HA 0.758 5.286 4.527 0.003 0.000 0.324 33 F C 0.180 176.074 175.800 0.157 0.000 1.058 33 F CA -0.858 57.237 58.000 0.158 0.000 0.944 33 F CB 1.877 40.897 39.000 0.034 0.000 1.245 33 F HN 0.314 nan 8.300 nan 0.000 0.477 34 R N 1.679 122.389 120.500 0.351 0.000 2.575 34 R HA 0.333 4.674 4.340 0.003 0.000 0.293 34 R C -1.043 175.285 176.300 0.048 0.000 0.983 34 R CA -0.833 55.219 56.100 -0.079 0.000 0.887 34 R CB 1.539 31.572 30.300 -0.445 0.000 1.184 34 R HN 0.646 nan 8.270 nan 0.000 0.445 35 K N 2.536 122.833 120.400 -0.172 0.000 2.416 35 K HA 0.155 4.477 4.320 0.003 0.000 0.283 35 K C -0.341 176.093 176.600 -0.276 0.000 1.037 35 K CA 0.153 56.173 56.287 -0.444 0.000 0.995 35 K CB 1.108 33.225 32.500 -0.639 0.000 0.938 35 K HN 0.652 nan 8.250 nan 0.000 0.475 36 A N 2.786 125.475 122.820 -0.218 0.000 2.246 36 A HA 0.444 4.766 4.320 0.003 0.000 0.291 36 A C 1.166 178.661 177.584 -0.148 0.000 1.103 36 A CA 0.311 52.269 52.037 -0.132 0.000 0.844 36 A CB 0.670 19.625 19.000 -0.074 0.000 1.136 36 A HN 0.838 nan 8.150 nan 0.000 0.500 37 A N 0.028 122.788 122.820 -0.100 0.000 1.978 37 A HA -0.157 4.165 4.320 0.003 0.000 0.220 37 A C 1.306 178.832 177.584 -0.096 0.000 1.170 37 A CA 2.206 54.189 52.037 -0.090 0.000 0.636 37 A CB -0.635 18.330 19.000 -0.059 0.000 0.810 37 A HN 0.872 nan 8.150 nan 0.000 0.448 38 D N -2.610 117.733 120.400 -0.096 0.000 2.328 38 D HA 0.128 4.770 4.640 0.003 0.000 0.221 38 D C -0.204 176.019 176.300 -0.129 0.000 1.072 38 D CA 0.611 54.555 54.000 -0.092 0.000 0.850 38 D CB -0.186 40.574 40.800 -0.066 0.000 0.922 38 D HN 0.273 nan 8.370 nan 0.000 0.516 39 D N -0.622 119.667 120.400 -0.184 0.000 3.006 39 D HA -0.147 4.495 4.640 0.003 0.000 0.205 39 D C -0.197 175.894 176.300 -0.348 0.000 1.075 39 D CA 1.431 55.270 54.000 -0.269 0.000 1.000 39 D CB -1.813 38.861 40.800 -0.210 0.000 1.097 39 D HN 0.572 nan 8.370 nan 0.000 0.426 40 T N -3.075 111.322 114.554 -0.262 0.000 2.899 40 T HA 0.454 4.806 4.350 0.003 0.000 0.284 40 T C 0.259 174.793 174.700 -0.277 0.000 1.004 40 T CA -0.586 61.377 62.100 -0.228 0.000 1.043 40 T CB 0.892 69.713 68.868 -0.078 0.000 1.013 40 T HN 0.192 nan 8.240 nan 0.000 0.518 41 W N 1.510 122.777 121.300 -0.056 0.000 2.387 41 W HA 0.376 5.040 4.660 0.006 0.000 0.310 41 W C 0.547 177.129 176.519 0.105 0.000 1.181 41 W CA -0.710 56.619 57.345 -0.026 0.000 1.333 41 W CB 0.372 29.713 29.460 -0.198 0.000 1.286 41 W HN 0.662 nan 8.180 nan 0.000 0.455 42 E N 4.859 125.292 120.200 0.388 0.000 2.216 42 E HA 0.218 4.569 4.350 0.003 0.000 0.279 42 E C -2.139 174.720 176.600 0.432 0.000 0.997 42 E CA -2.094 54.504 56.400 0.330 0.000 0.817 42 E CB 0.954 30.766 29.700 0.187 0.000 1.096 42 E HN -0.025 nan 8.360 nan 0.000 0.393 43 P HA -0.076 nan 4.420 nan 0.000 0.264 43 P C -0.797 176.576 177.300 0.122 0.000 1.193 43 P CA 0.445 63.614 63.100 0.114 0.000 0.763 43 P CB 0.319 32.066 31.700 0.077 0.000 0.810 44 F N 3.471 123.358 119.950 -0.105 0.000 2.537 44 F HA 0.581 5.108 4.527 -0.000 0.000 0.277 44 F C 0.242 176.014 175.800 -0.046 0.000 1.013 44 F CA 0.592 58.590 58.000 -0.004 0.000 1.332 44 F CB 0.397 39.472 39.000 0.125 0.000 1.108 44 F HN 0.391 nan 8.300 nan 0.000 0.679 45 A N -0.389 122.370 122.820 -0.102 0.000 2.586 45 A HA 0.648 4.970 4.320 0.003 0.000 0.291 45 A C -1.141 176.327 177.584 -0.194 0.000 1.062 45 A CA 0.039 51.957 52.037 -0.199 0.000 0.666 45 A CB 0.570 19.460 19.000 -0.182 0.000 1.281 45 A HN 0.527 nan 8.150 nan 0.000 0.421 46 S N -0.869 114.696 115.700 -0.225 0.000 2.625 46 S HA 0.982 5.454 4.470 0.003 0.000 0.271 46 S C -0.180 174.270 174.600 -0.251 0.000 1.161 46 S CA 0.070 58.080 58.200 -0.316 0.000 0.820 46 S CB 1.210 64.102 63.200 -0.514 0.000 1.137 46 S HN 2.701 nan 8.310 nan 0.000 0.470 47 G N 0.199 108.836 108.800 -0.271 0.000 2.427 47 G HA2 0.642 4.604 3.960 0.003 0.000 0.306 47 G HA3 0.642 4.604 3.960 0.003 0.000 0.306 47 G C -2.215 172.588 174.900 -0.161 0.000 1.280 47 G CA -0.546 44.447 45.100 -0.179 0.000 0.837 47 G HN 1.117 nan 8.290 nan 0.000 0.482 48 K N -1.316 119.020 120.400 -0.106 0.000 2.512 48 K HA 0.730 5.052 4.320 0.003 0.000 0.263 48 K C -0.170 176.391 176.600 -0.065 0.000 0.966 48 K CA -0.579 55.658 56.287 -0.084 0.000 0.851 48 K CB 1.772 34.236 32.500 -0.059 0.000 1.395 48 K HN 0.848 nan 8.250 nan 0.000 0.440 49 T N -0.503 114.010 114.554 -0.067 0.000 2.926 49 T HA 0.146 4.498 4.350 0.003 0.000 0.307 49 T C 0.681 175.363 174.700 -0.030 0.000 1.059 49 T CA -0.263 61.802 62.100 -0.060 0.000 1.122 49 T CB 0.716 69.531 68.868 -0.088 0.000 0.972 49 T HN 0.728 nan 8.240 nan 0.000 0.545 50 S N 1.806 117.499 115.700 -0.011 0.000 2.646 50 S HA 0.254 4.725 4.470 0.003 0.000 0.273 50 S C 1.142 175.742 174.600 0.000 0.000 1.168 50 S CA -0.866 57.335 58.200 0.002 0.000 1.013 50 S CB 0.412 63.626 63.200 0.022 0.000 1.098 50 S HN 0.738 nan 8.310 nan 0.000 0.544 51 E N 0.849 121.052 120.200 0.004 0.000 2.268 51 E HA -0.075 4.276 4.350 0.003 0.000 0.195 51 E C 2.005 178.608 176.600 0.006 0.000 0.995 51 E CA 1.267 57.670 56.400 0.005 0.000 0.836 51 E CB -0.474 29.228 29.700 0.004 0.000 0.763 51 E HN 0.753 nan 8.360 nan 0.000 0.491 52 S N -0.869 114.837 115.700 0.009 0.000 2.593 52 S HA 0.193 4.665 4.470 0.003 0.000 0.217 52 S C 1.607 176.208 174.600 0.001 0.000 0.966 52 S CA 0.614 58.821 58.200 0.012 0.000 0.914 52 S CB 0.266 63.483 63.200 0.029 0.000 0.776 52 S HN 0.283 nan 8.310 nan 0.000 0.523 53 G N 0.563 109.354 108.800 -0.014 0.000 2.179 53 G HA2 -0.244 3.718 3.960 0.003 0.000 0.260 53 G HA3 -0.244 3.718 3.960 0.003 0.000 0.260 53 G C -0.251 174.615 174.900 -0.056 0.000 0.977 53 G CA 0.306 45.378 45.100 -0.047 0.000 0.641 53 G HN 0.627 nan 8.290 nan 0.000 0.533 54 E N -0.625 119.563 120.200 -0.020 0.000 2.214 54 E HA 0.654 5.006 4.350 0.003 0.000 0.274 54 E C -0.760 175.812 176.600 -0.046 0.000 0.977 54 E CA -0.988 55.382 56.400 -0.049 0.000 0.827 54 E CB 2.142 31.868 29.700 0.044 0.000 1.130 54 E HN 0.214 nan 8.360 nan 0.000 0.394 55 L N 3.318 124.442 121.223 -0.165 0.000 2.372 55 L HA 0.300 4.642 4.340 0.003 0.000 0.273 55 L C -1.308 175.418 176.870 -0.240 0.000 0.989 55 L CA -0.344 54.419 54.840 -0.128 0.000 0.841 55 L CB 0.682 42.667 42.059 -0.124 0.000 1.225 55 L HN 0.548 nan 8.230 nan 0.000 0.414 56 H N 3.305 122.338 119.070 -0.061 0.000 2.567 56 H HA 0.557 5.103 4.556 -0.017 0.000 0.345 56 H C 0.703 175.992 175.328 -0.065 0.000 1.169 56 H CA 0.003 56.016 56.048 -0.058 0.000 1.227 56 H CB 2.034 31.768 29.762 -0.046 0.000 1.607 56 H HN 0.817 nan 8.280 nan 0.000 0.534 57 G N 1.370 110.204 108.800 0.058 0.000 2.147 57 G HA2 -0.263 3.699 3.960 0.003 0.000 0.244 57 G HA3 -0.263 3.699 3.960 0.003 0.000 0.244 57 G C 1.069 175.940 174.900 -0.048 0.000 1.005 57 G CA 0.504 45.606 45.100 0.003 0.000 0.713 57 G HN 0.560 nan 8.290 nan 0.000 0.515 58 L N -1.065 120.113 121.223 -0.076 0.000 2.083 58 L HA 0.163 4.505 4.340 0.003 0.000 0.209 58 L C 1.770 178.571 176.870 -0.115 0.000 1.083 58 L CA 2.079 56.858 54.840 -0.102 0.000 0.752 58 L CB -0.056 41.940 42.059 -0.105 0.000 0.899 58 L HN 0.497 nan 8.230 nan 0.000 0.433 59 T N -2.506 111.990 114.554 -0.095 0.000 2.671 59 T HA 0.424 4.776 4.350 0.003 0.000 0.300 59 T C -1.000 173.690 174.700 -0.018 0.000 1.238 59 T CA -0.135 61.925 62.100 -0.067 0.000 1.020 59 T CB 1.637 70.527 68.868 0.037 0.000 1.503 59 T HN 0.150 nan 8.240 nan 0.000 0.497 60 T N -0.958 113.629 114.554 0.054 0.000 2.916 60 T HA 0.554 4.906 4.350 0.003 0.000 0.292 60 T C 0.872 175.670 174.700 0.164 0.000 1.055 60 T CA -0.621 61.526 62.100 0.078 0.000 1.009 60 T CB 1.710 70.612 68.868 0.056 0.000 1.118 60 T HN 0.637 nan 8.240 nan 0.000 0.497 61 E N 0.552 120.838 120.200 0.143 0.000 2.086 61 E HA -0.226 4.126 4.350 0.003 0.000 0.200 61 E C 1.881 178.590 176.600 0.182 0.000 1.012 61 E CA 1.912 58.418 56.400 0.176 0.000 0.812 61 E CB -0.032 29.738 29.700 0.117 0.000 0.743 61 E HN 0.765 nan 8.360 nan 0.000 0.453 62 E N 0.311 120.593 120.200 0.137 0.000 2.077 62 E HA -0.189 4.163 4.350 0.003 0.000 0.193 62 E C 1.997 178.695 176.600 0.164 0.000 0.989 62 E CA 0.945 57.417 56.400 0.121 0.000 0.800 62 E CB 0.019 29.768 29.700 0.082 0.000 0.746 62 E HN 0.312 nan 8.360 nan 0.000 0.452 63 E N -0.167 120.155 120.200 0.203 0.000 2.230 63 E HA -0.079 4.273 4.350 0.003 0.000 0.192 63 E C 0.357 177.264 176.600 0.512 0.000 0.987 63 E CA -0.018 56.547 56.400 0.275 0.000 0.841 63 E CB 0.085 29.881 29.700 0.159 0.000 0.783 63 E HN 0.055 nan 8.360 nan 0.000 0.481 64 F N 2.987 123.117 119.950 0.300 0.000 2.661 64 F HA 0.075 4.606 4.527 0.006 0.000 0.356 64 F C 0.300 176.191 175.800 0.152 0.000 1.244 64 F CA -1.136 57.010 58.000 0.243 0.000 1.290 64 F CB -0.500 38.576 39.000 0.127 0.000 1.677 64 F HN -0.312 nan 8.300 nan 0.000 0.649 65 V N 0.439 120.434 119.914 0.136 0.000 3.385 65 V HA 0.278 4.400 4.120 0.003 0.000 0.301 65 V C 0.799 176.838 176.094 -0.092 0.000 1.082 65 V CA -1.069 61.242 62.300 0.019 0.000 1.085 65 V CB 0.578 32.448 31.823 0.079 0.000 1.152 65 V HN 0.422 nan 8.190 nan 0.000 0.465 66 E N 0.704 120.862 120.200 -0.070 0.000 2.467 66 E HA 0.425 4.777 4.350 0.003 0.000 0.264 66 E C 0.088 176.647 176.600 -0.067 0.000 1.020 66 E CA 1.312 57.671 56.400 -0.069 0.000 0.945 66 E CB 0.566 30.240 29.700 -0.043 0.000 0.942 66 E HN 1.318 nan 8.360 nan 0.000 0.449 67 G N 2.580 111.333 108.800 -0.079 0.000 2.315 67 G HA2 0.228 4.190 3.960 0.003 0.000 0.294 67 G HA3 0.228 4.190 3.960 0.003 0.000 0.294 67 G C -1.219 173.525 174.900 -0.259 0.000 1.300 67 G CA -0.760 44.190 45.100 -0.249 0.000 0.843 67 G HN 0.461 nan 8.290 nan 0.000 0.527 68 I N 0.869 121.222 120.570 -0.361 0.000 2.321 68 I HA 0.443 4.615 4.170 0.003 0.000 0.291 68 I C -0.909 175.014 176.117 -0.323 0.000 0.998 68 I CA -0.589 60.575 61.300 -0.228 0.000 1.227 68 I CB 1.158 39.090 38.000 -0.113 0.000 1.368 68 I HN 0.371 nan 8.210 nan 0.000 0.466 69 Y N 4.890 124.992 120.300 -0.331 0.000 2.468 69 Y HA 0.466 5.021 4.550 0.008 0.000 0.342 69 Y C 0.017 175.697 175.900 -0.367 0.000 1.021 69 Y CA -0.835 57.040 58.100 -0.374 0.000 1.079 69 Y CB 1.923 39.943 38.460 -0.733 0.000 1.226 69 Y HN 0.394 nan 8.280 nan 0.000 0.460 70 K N 2.127 122.438 120.400 -0.148 0.000 2.450 70 K HA 0.642 4.964 4.320 0.003 0.000 0.257 70 K C -1.960 174.625 176.600 -0.026 0.000 0.953 70 K CA -0.543 55.577 56.287 -0.280 0.000 0.844 70 K CB 1.069 32.992 32.500 -0.962 0.000 1.103 70 K HN 0.526 nan 8.250 nan 0.000 0.429 71 V N 4.695 124.645 119.914 0.061 0.000 2.333 71 V HA 0.189 4.311 4.120 0.003 0.000 0.274 71 V C -0.205 175.905 176.094 0.027 0.000 1.028 71 V CA -0.549 61.802 62.300 0.085 0.000 0.851 71 V CB 0.999 32.910 31.823 0.147 0.000 1.000 71 V HN 0.795 nan 8.190 nan 0.000 0.456 72 E N 6.079 126.299 120.200 0.033 0.000 2.109 72 E HA 0.468 4.820 4.350 0.003 0.000 0.278 72 E C -1.111 175.487 176.600 -0.004 0.000 0.954 72 E CA -0.617 55.759 56.400 -0.039 0.000 0.779 72 E CB 1.162 30.816 29.700 -0.078 0.000 1.093 72 E HN 0.658 nan 8.360 nan 0.000 0.401 73 I N 4.193 124.739 120.570 -0.040 0.000 2.312 73 I HA 0.130 4.302 4.170 0.003 0.000 0.290 73 I C -0.406 175.709 176.117 -0.003 0.000 1.008 73 I CA -0.769 60.504 61.300 -0.046 0.000 1.226 73 I CB 1.282 39.214 38.000 -0.114 0.000 1.371 73 I HN 0.416 nan 8.210 nan 0.000 0.468 74 D N 5.245 125.668 120.400 0.040 0.000 2.608 74 D HA 0.015 4.657 4.640 0.003 0.000 0.224 74 D C 1.673 178.024 176.300 0.085 0.000 1.123 74 D CA 0.097 54.155 54.000 0.096 0.000 1.030 74 D CB 0.534 41.409 40.800 0.125 0.000 1.093 74 D HN 0.629 nan 8.370 nan 0.000 0.497 75 T N -1.623 112.982 114.554 0.084 0.000 2.821 75 T HA -0.203 4.148 4.350 0.003 0.000 0.267 75 T C 1.775 176.642 174.700 0.277 0.000 1.046 75 T CA 0.761 62.934 62.100 0.121 0.000 1.139 75 T CB 0.173 69.134 68.868 0.156 0.000 0.871 75 T HN 0.214 nan 8.240 nan 0.000 0.454 76 K N 0.995 121.540 120.400 0.242 0.000 2.026 76 K HA -0.056 4.265 4.320 0.003 0.000 0.208 76 K C 2.583 179.298 176.600 0.192 0.000 1.048 76 K CA 1.469 57.896 56.287 0.235 0.000 0.929 76 K CB -0.374 32.199 32.500 0.122 0.000 0.713 76 K HN 0.316 nan 8.250 nan 0.000 0.439 77 S N 0.016 115.802 115.700 0.143 0.000 2.382 77 S HA -0.176 4.296 4.470 0.003 0.000 0.228 77 S C 1.561 176.216 174.600 0.092 0.000 1.027 77 S CA 1.299 59.561 58.200 0.104 0.000 0.991 77 S CB -0.493 62.764 63.200 0.094 0.000 0.823 77 S HN 0.452 nan 8.310 nan 0.000 0.469 78 Y N 0.778 121.046 120.300 -0.053 0.000 2.097 78 Y HA -0.232 4.324 4.550 0.011 0.000 0.282 78 Y C 1.890 177.691 175.900 -0.165 0.000 1.152 78 Y CA 1.566 59.555 58.100 -0.184 0.000 1.136 78 Y CB -0.600 37.637 38.460 -0.372 0.000 0.975 78 Y HN 0.292 nan 8.280 nan 0.000 0.498 79 W N 0.683 121.977 121.300 -0.011 0.000 2.388 79 W HA -0.075 4.589 4.660 0.006 0.000 0.294 79 W C 2.456 178.913 176.519 -0.104 0.000 1.212 79 W CA 1.216 58.501 57.345 -0.100 0.000 1.271 79 W CB -0.166 29.322 29.460 0.047 0.000 1.126 79 W HN -0.101 nan 8.180 nan 0.000 0.535 80 K N 0.096 120.592 120.400 0.161 0.000 2.097 80 K HA -0.115 4.206 4.320 0.003 0.000 0.206 80 K C 2.188 178.798 176.600 0.018 0.000 1.049 80 K CA 1.335 57.670 56.287 0.081 0.000 0.933 80 K CB -0.471 32.071 32.500 0.070 0.000 0.717 80 K HN 0.094 nan 8.250 nan 0.000 0.442 81 A N 0.894 123.695 122.820 -0.032 0.000 2.070 81 A HA -0.078 4.243 4.320 0.003 0.000 0.220 81 A C 1.792 179.321 177.584 -0.091 0.000 1.159 81 A CA 1.091 53.091 52.037 -0.063 0.000 0.656 81 A CB -0.331 18.622 19.000 -0.079 0.000 0.800 81 A HN 0.186 nan 8.150 nan 0.000 0.453 82 L N -1.359 119.789 121.223 -0.125 0.000 2.592 82 L HA 0.218 4.560 4.340 0.003 0.000 0.227 82 L C 1.546 178.418 176.870 0.004 0.000 1.127 82 L CA 0.458 55.243 54.840 -0.092 0.000 0.884 82 L CB -0.081 41.884 42.059 -0.158 0.000 1.065 82 L HN 0.541 nan 8.230 nan 0.000 0.457 83 G N 1.081 109.893 108.800 0.020 0.000 2.147 83 G HA2 -0.268 3.694 3.960 0.003 0.000 0.244 83 G HA3 -0.268 3.694 3.960 0.003 0.000 0.244 83 G C 0.143 175.077 174.900 0.057 0.000 1.005 83 G CA -0.032 45.089 45.100 0.035 0.000 0.713 83 G HN 0.300 nan 8.290 nan 0.000 0.515 84 I N 0.396 121.024 120.570 0.097 0.000 2.460 84 I HA 0.460 4.632 4.170 0.003 0.000 0.298 84 I C 0.423 176.582 176.117 0.070 0.000 0.989 84 I CA -0.697 60.657 61.300 0.091 0.000 1.173 84 I CB 2.018 40.116 38.000 0.164 0.000 1.338 84 I HN 0.104 nan 8.210 nan 0.000 0.456 85 S N 7.236 122.944 115.700 0.013 0.000 2.415 85 S HA 0.424 4.896 4.470 0.003 0.000 0.313 85 S C -2.078 172.452 174.600 -0.116 0.000 1.067 85 S CA -1.209 56.983 58.200 -0.015 0.000 1.099 85 S CB 0.165 63.365 63.200 -0.001 0.000 0.991 85 S HN 0.405 nan 8.310 nan 0.000 0.491 86 P HA 0.331 nan 4.420 nan 0.000 0.286 86 P C 0.364 177.457 177.300 -0.345 0.000 1.292 86 P CA -0.730 62.176 63.100 -0.322 0.000 0.842 86 P CB 0.786 32.406 31.700 -0.133 0.000 1.207 87 F N 0.215 119.753 119.950 -0.687 0.000 2.147 87 F HA 0.068 4.596 4.527 0.001 0.000 0.291 87 F C 1.040 176.590 175.800 -0.416 0.000 1.093 87 F CA 0.958 58.553 58.000 -0.674 0.000 1.263 87 F CB -0.624 37.812 39.000 -0.941 0.000 1.036 87 F HN 0.287 nan 8.300 nan 0.000 0.481 88 H N 0.345 119.384 119.070 -0.051 0.000 2.551 88 H HA 0.158 4.717 4.556 0.005 0.000 0.358 88 H C 1.189 176.441 175.328 -0.126 0.000 1.151 88 H CA -0.125 55.885 56.048 -0.063 0.000 1.374 88 H CB 0.690 30.573 29.762 0.201 0.000 1.473 88 H HN 0.048 nan 8.280 nan 0.000 0.574 89 E N 1.091 121.216 120.200 -0.125 0.000 2.076 89 E HA -0.036 4.316 4.350 0.003 0.000 0.190 89 E C -0.037 176.480 176.600 -0.138 0.000 0.979 89 E CA 1.097 57.368 56.400 -0.215 0.000 0.807 89 E CB 0.094 29.537 29.700 -0.428 0.000 0.761 89 E HN 0.782 nan 8.360 nan 0.000 0.454 90 H N -2.880 116.220 119.070 0.050 0.000 2.917 90 H HA 0.677 5.234 4.556 0.002 0.000 0.299 90 H C -1.402 173.827 175.328 -0.165 0.000 1.418 90 H CA -0.791 55.236 56.048 -0.035 0.000 1.138 90 H CB 0.764 30.503 29.762 -0.040 0.000 1.830 90 H HN 0.000 nan 8.280 nan 0.000 0.514 91 A N 0.456 123.203 122.820 -0.122 0.000 2.331 91 A HA 0.612 4.934 4.320 0.003 0.000 0.320 91 A C -0.835 176.673 177.584 -0.126 0.000 1.138 91 A CA -0.699 51.054 52.037 -0.473 0.000 0.790 91 A CB 0.845 19.181 19.000 -1.106 0.000 1.206 91 A HN 0.646 nan 8.150 nan 0.000 0.470 92 E N 0.719 120.916 120.200 -0.004 0.000 2.195 92 E HA 0.582 4.934 4.350 0.003 0.000 0.271 92 E C -1.334 175.304 176.600 0.064 0.000 0.923 92 E CA -0.708 55.700 56.400 0.013 0.000 0.790 92 E CB 2.450 32.158 29.700 0.014 0.000 1.155 92 E HN 0.362 nan 8.360 nan 0.000 0.402 93 V N 3.260 123.218 119.914 0.074 0.000 2.443 93 V HA 0.321 4.443 4.120 0.003 0.000 0.293 93 V C -0.772 175.473 176.094 0.251 0.000 1.021 93 V CA -0.780 61.618 62.300 0.162 0.000 0.848 93 V CB 1.607 33.520 31.823 0.151 0.000 0.998 93 V HN 0.394 nan 8.190 nan 0.000 0.424 94 V N 6.625 126.691 119.914 0.254 0.000 2.487 94 V HA 0.744 4.866 4.120 0.003 0.000 0.298 94 V C -0.609 175.696 176.094 0.352 0.000 1.028 94 V CA -0.545 61.884 62.300 0.214 0.000 0.860 94 V CB 1.338 33.248 31.823 0.146 0.000 0.991 94 V HN 0.825 nan 8.190 nan 0.000 0.427 95 F N 0.954 120.969 119.950 0.109 0.000 2.678 95 F HA 0.705 5.239 4.527 0.011 0.000 0.308 95 F C -0.366 175.489 175.800 0.093 0.000 1.118 95 F CA -0.902 57.150 58.000 0.086 0.000 0.959 95 F CB 1.167 40.197 39.000 0.051 0.000 1.305 95 F HN 0.240 nan 8.300 nan 0.000 0.443 96 T N 2.356 117.023 114.554 0.188 0.000 2.832 96 T HA 0.668 5.019 4.350 0.003 0.000 0.296 96 T C -0.076 174.720 174.700 0.160 0.000 0.968 96 T CA 0.126 62.277 62.100 0.086 0.000 1.107 96 T CB 0.871 69.788 68.868 0.081 0.000 0.916 96 T HN 0.922 nan 8.240 nan 0.000 0.517 97 A N 3.531 126.363 122.820 0.020 0.000 2.355 97 A HA 0.684 5.006 4.320 0.003 0.000 0.324 97 A C 0.593 178.150 177.584 -0.046 0.000 1.117 97 A CA -0.874 51.119 52.037 -0.073 0.000 0.785 97 A CB 0.503 19.150 19.000 -0.588 0.000 1.254 97 A HN 0.819 nan 8.150 nan 0.000 0.453 98 N N 0.649 119.413 118.700 0.107 0.000 2.741 98 N HA -0.173 4.569 4.740 0.003 0.000 0.251 98 N C 0.206 175.734 175.510 0.030 0.000 1.112 98 N CA 1.338 54.415 53.050 0.045 0.000 0.750 98 N CB -0.827 37.588 38.487 -0.120 0.000 1.119 98 N HN 0.921 nan 8.380 nan 0.000 0.561 99 D N -1.062 119.371 120.400 0.055 0.000 2.355 99 D HA 0.032 4.674 4.640 0.003 0.000 0.218 99 D C 0.350 176.671 176.300 0.034 0.000 1.004 99 D CA 0.424 54.444 54.000 0.033 0.000 0.880 99 D CB -0.115 40.706 40.800 0.035 0.000 0.911 99 D HN 0.148 nan 8.370 nan 0.000 0.528 100 S N -0.153 115.574 115.700 0.045 0.000 2.624 100 S HA 0.574 5.046 4.470 0.003 0.000 0.246 100 S C 0.589 175.207 174.600 0.030 0.000 1.072 100 S CA -0.223 57.997 58.200 0.033 0.000 1.045 100 S CB 0.787 64.007 63.200 0.034 0.000 0.851 100 S HN 0.719 nan 8.310 nan 0.000 0.480 101 G N 2.769 111.587 108.800 0.030 0.000 2.661 101 G HA2 -0.087 3.874 3.960 0.003 0.000 0.685 101 G HA3 -0.087 3.874 3.960 0.003 0.000 0.685 101 G C -3.467 171.458 174.900 0.041 0.000 1.298 101 G CA -1.351 43.766 45.100 0.028 0.000 0.855 101 G HN 0.118 nan 8.290 nan 0.000 0.560 102 P HA 0.382 nan 4.420 nan 0.000 0.268 102 P C -0.222 177.115 177.300 0.062 0.000 1.204 102 P CA 0.175 63.318 63.100 0.072 0.000 0.768 102 P CB 0.699 32.445 31.700 0.077 0.000 0.842 103 R N 2.490 123.047 120.500 0.096 0.000 2.888 103 R HA 0.518 4.860 4.340 0.003 0.000 0.264 103 R C 0.240 176.512 176.300 -0.047 0.000 1.045 103 R CA -0.979 55.074 56.100 -0.078 0.000 0.962 103 R CB 1.821 31.927 30.300 -0.323 0.000 1.210 103 R HN 0.472 nan 8.270 nan 0.000 0.479 104 R N 1.078 121.455 120.500 -0.205 0.000 2.460 104 R HA 0.444 4.786 4.340 0.003 0.000 0.303 104 R C -0.882 175.223 176.300 -0.325 0.000 0.968 104 R CA -0.534 55.506 56.100 -0.099 0.000 0.889 104 R CB 1.200 31.471 30.300 -0.047 0.000 1.123 104 R HN 0.459 nan 8.270 nan 0.000 0.455 105 Y N 0.163 120.482 120.300 0.031 0.000 2.361 105 Y HA 0.274 4.824 4.550 -0.001 0.000 0.337 105 Y C 0.097 175.944 175.900 -0.089 0.000 0.965 105 Y CA -0.658 57.422 58.100 -0.033 0.000 1.091 105 Y CB 2.532 40.993 38.460 0.001 0.000 1.182 105 Y HN 0.401 nan 8.280 nan 0.000 0.450 106 T N 5.270 119.831 114.554 0.012 0.000 2.770 106 T HA 0.495 4.847 4.350 0.003 0.000 0.283 106 T C -0.507 174.158 174.700 -0.058 0.000 0.988 106 T CA -0.515 61.562 62.100 -0.039 0.000 0.957 106 T CB 0.415 69.250 68.868 -0.055 0.000 0.930 106 T HN 0.258 nan 8.240 nan 0.000 0.443 107 I N 3.435 123.961 120.570 -0.073 0.000 2.330 107 I HA 0.567 4.739 4.170 0.003 0.000 0.289 107 I C 0.387 176.463 176.117 -0.068 0.000 1.001 107 I CA -0.957 60.293 61.300 -0.083 0.000 1.193 107 I CB 0.511 38.466 38.000 -0.076 0.000 1.345 107 I HN 0.651 nan 8.210 nan 0.000 0.461 108 A N 5.518 128.307 122.820 -0.052 0.000 2.337 108 A HA 0.956 5.278 4.320 0.003 0.000 0.329 108 A C -0.443 177.128 177.584 -0.021 0.000 1.146 108 A CA -0.485 51.526 52.037 -0.043 0.000 0.800 108 A CB 1.581 20.561 19.000 -0.033 0.000 1.220 108 A HN 0.812 nan 8.150 nan 0.000 0.472 109 A N 1.062 123.866 122.820 -0.026 0.000 2.449 109 A HA 0.705 5.027 4.320 0.003 0.000 0.302 109 A C -1.563 176.024 177.584 0.005 0.000 1.048 109 A CA -0.409 51.630 52.037 0.002 0.000 0.708 109 A CB 1.377 20.356 19.000 -0.034 0.000 1.274 109 A HN 1.623 nan 8.150 nan 0.000 0.410 110 L N 2.534 123.795 121.223 0.063 0.000 2.349 110 L HA 0.712 5.054 4.340 0.003 0.000 0.278 110 L C -1.368 175.598 176.870 0.160 0.000 0.996 110 L CA -0.267 54.622 54.840 0.081 0.000 0.825 110 L CB 1.138 43.244 42.059 0.079 0.000 1.243 110 L HN 0.632 nan 8.230 nan 0.000 0.412 111 L N 4.130 125.462 121.223 0.182 0.000 2.329 111 L HA 0.739 5.081 4.340 0.003 0.000 0.279 111 L C -0.118 177.081 176.870 0.549 0.000 1.014 111 L CA -0.405 54.652 54.840 0.363 0.000 0.814 111 L CB 1.857 44.083 42.059 0.278 0.000 1.257 111 L HN 0.629 nan 8.230 nan 0.000 0.424 112 S N 1.531 117.554 115.700 0.538 0.000 2.632 112 S HA 0.455 4.926 4.470 0.003 0.000 0.289 112 S C -2.140 172.451 174.600 -0.016 0.000 1.115 112 S CA -0.958 57.431 58.200 0.315 0.000 0.889 112 S CB 2.375 65.677 63.200 0.171 0.000 1.116 112 S HN 0.352 nan 8.310 nan 0.000 0.486 113 P HA -0.020 nan 4.420 nan 0.000 0.218 113 P C 0.041 177.163 177.300 -0.296 0.000 1.149 113 P CA 1.315 63.934 63.100 -0.802 0.000 0.817 113 P CB 0.050 31.355 31.700 -0.658 0.000 0.785 114 Y N -1.984 118.273 120.300 -0.071 0.000 2.636 114 Y HA 0.444 4.995 4.550 0.002 0.000 0.260 114 Y C 0.701 176.699 175.900 0.163 0.000 1.177 114 Y CA -0.082 58.017 58.100 -0.002 0.000 1.209 114 Y CB 0.590 38.949 38.460 -0.169 0.000 1.166 114 Y HN -0.176 nan 8.280 nan 0.000 0.531 115 S N -0.011 115.907 115.700 0.364 0.000 2.547 115 S HA 0.644 5.116 4.470 0.003 0.000 0.270 115 S C -1.772 172.983 174.600 0.257 0.000 1.150 115 S CA -0.534 57.812 58.200 0.244 0.000 0.850 115 S CB 0.798 64.068 63.200 0.117 0.000 1.118 115 S HN 0.193 nan 8.310 nan 0.000 0.461 116 Y N -0.355 119.971 120.300 0.045 0.000 2.597 116 Y HA 0.866 5.415 4.550 -0.001 0.000 0.340 116 Y C -0.879 175.028 175.900 0.012 0.000 1.097 116 Y CA -0.963 57.159 58.100 0.036 0.000 1.037 116 Y CB 1.161 39.621 38.460 0.001 0.000 1.305 116 Y HN 0.450 nan 8.280 nan 0.000 0.463 117 S N 0.969 116.786 115.700 0.195 0.000 2.538 117 S HA 0.693 5.165 4.470 0.003 0.000 0.288 117 S C -1.098 173.597 174.600 0.158 0.000 1.108 117 S CA -0.747 57.515 58.200 0.103 0.000 0.971 117 S CB 1.907 65.139 63.200 0.053 0.000 1.041 117 S HN 0.849 nan 8.310 nan 0.000 0.483 118 T N 1.259 115.890 114.554 0.128 0.000 2.900 118 T HA 0.759 5.111 4.350 0.003 0.000 0.295 118 T C -0.952 173.774 174.700 0.043 0.000 1.044 118 T CA -0.245 61.910 62.100 0.092 0.000 0.995 118 T CB 1.867 70.807 68.868 0.120 0.000 1.072 118 T HN 0.555 nan 8.240 nan 0.000 0.473 119 T N 1.346 115.908 114.554 0.014 0.000 2.864 119 T HA 0.779 5.131 4.350 0.003 0.000 0.299 119 T C -1.505 173.173 174.700 -0.037 0.000 1.166 119 T CA -0.334 61.762 62.100 -0.007 0.000 1.007 119 T CB 1.348 70.213 68.868 -0.005 0.000 1.219 119 T HN 0.921 nan 8.240 nan 0.000 0.506 120 A N 1.970 124.760 122.820 -0.050 0.000 2.350 120 A HA 0.790 5.112 4.320 0.003 0.000 0.324 120 A C -1.083 176.468 177.584 -0.055 0.000 1.118 120 A CA -0.535 51.456 52.037 -0.077 0.000 0.783 120 A CB 1.357 20.284 19.000 -0.121 0.000 1.236 120 A HN 0.691 nan 8.150 nan 0.000 0.457 121 V N 2.811 122.689 119.914 -0.059 0.000 2.378 121 V HA 0.435 4.557 4.120 0.003 0.000 0.288 121 V C -0.546 175.486 176.094 -0.104 0.000 1.016 121 V CA -0.472 61.789 62.300 -0.064 0.000 0.840 121 V CB 1.279 33.070 31.823 -0.053 0.000 0.994 121 V HN 0.626 nan 8.190 nan 0.000 0.431 122 V N 4.595 124.428 119.914 -0.135 0.000 2.409 122 V HA 0.690 4.811 4.120 0.003 0.000 0.291 122 V C 0.280 176.248 176.094 -0.209 0.000 1.020 122 V CA -0.299 61.840 62.300 -0.268 0.000 0.848 122 V CB 1.905 33.580 31.823 -0.247 0.000 0.990 122 V HN 1.007 nan 8.190 nan 0.000 0.430 123 T N 0.701 115.117 114.554 -0.231 0.000 2.907 123 T HA 0.529 4.881 4.350 0.003 0.000 0.292 123 T C -0.660 173.960 174.700 -0.134 0.000 1.043 123 T CA -0.843 61.174 62.100 -0.139 0.000 1.003 123 T CB 2.125 70.937 68.868 -0.093 0.000 1.084 123 T HN 0.425 nan 8.240 nan 0.000 0.483 124 N N 2.941 121.592 118.700 -0.082 0.000 2.469 124 N HA 0.461 5.203 4.740 0.003 0.000 0.253 124 N C -2.092 173.398 175.510 -0.034 0.000 0.970 124 N CA -1.481 51.535 53.050 -0.057 0.000 0.940 124 N CB 0.717 39.180 38.487 -0.041 0.000 1.128 124 N HN 0.638 nan 8.380 nan 0.000 0.503 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 125 P CB 0.000 31.702 31.700 0.004 0.000 0.726