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 3imu_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 63.183 63.100 0.139 0.000 0.800 11 P CB 0.000 31.871 31.700 0.284 0.000 0.726 12 L N 1.176 122.336 121.223 -0.104 0.000 2.441 12 L HA 0.738 5.081 4.340 0.004 0.000 0.270 12 L C -1.189 175.615 176.870 -0.109 0.000 0.973 12 L CA -0.496 54.246 54.840 -0.163 0.000 0.842 12 L CB 1.895 43.648 42.059 -0.509 0.000 1.239 12 L HN 0.024 nan 8.230 nan 0.000 0.406 13 M N 4.380 123.936 119.600 -0.073 0.000 2.464 13 M HA 0.765 5.248 4.480 0.004 0.000 0.308 13 M C -1.542 174.673 176.300 -0.141 0.000 1.127 13 M CA -0.528 54.687 55.300 -0.142 0.000 0.913 13 M CB 2.282 34.826 32.600 -0.093 0.000 1.689 13 M HN 0.335 nan 8.290 nan 0.000 0.445 14 V N 3.672 123.468 119.914 -0.196 0.000 2.588 14 V HA 0.579 4.701 4.120 0.004 0.000 0.304 14 V C -0.920 175.070 176.094 -0.174 0.000 1.042 14 V CA -0.883 61.328 62.300 -0.147 0.000 0.877 14 V CB 2.103 33.854 31.823 -0.121 0.000 0.996 14 V HN 0.741 nan 8.190 nan 0.000 0.425 15 K N 3.447 123.770 120.400 -0.129 0.000 2.426 15 K HA 0.822 5.145 4.320 0.004 0.000 0.254 15 K C -1.621 174.916 176.600 -0.105 0.000 0.936 15 K CA -0.690 55.528 56.287 -0.115 0.000 0.801 15 K CB 2.669 35.118 32.500 -0.085 0.000 1.139 15 K HN 0.436 nan 8.250 nan 0.000 0.424 16 V N 4.174 124.014 119.914 -0.122 0.000 2.638 16 V HA 0.499 4.621 4.120 0.004 0.000 0.306 16 V C -0.598 175.411 176.094 -0.142 0.000 1.052 16 V CA -0.943 61.267 62.300 -0.150 0.000 0.885 16 V CB 1.692 33.375 31.823 -0.232 0.000 0.999 16 V HN 0.622 nan 8.190 nan 0.000 0.424 17 L N 2.808 123.966 121.223 -0.108 0.000 2.341 17 L HA 0.672 5.015 4.340 0.004 0.000 0.267 17 L C -0.836 176.001 176.870 -0.056 0.000 1.009 17 L CA -0.581 54.220 54.840 -0.064 0.000 0.819 17 L CB 2.294 44.346 42.059 -0.012 0.000 1.323 17 L HN 0.587 nan 8.230 nan 0.000 0.425 18 D N 0.994 121.392 120.400 -0.004 0.000 2.392 18 D HA 0.362 5.005 4.640 0.004 0.000 0.228 18 D C 0.349 176.748 176.300 0.164 0.000 1.074 18 D CA -0.346 53.711 54.000 0.095 0.000 0.838 18 D CB 2.263 43.131 40.800 0.113 0.000 1.067 18 D HN 0.610 nan 8.370 nan 0.000 0.511 19 A N 3.296 126.252 122.820 0.226 0.000 2.167 19 A HA 0.032 4.354 4.320 0.004 0.000 0.214 19 A C 1.829 179.526 177.584 0.189 0.000 1.151 19 A CA 0.491 52.639 52.037 0.185 0.000 0.735 19 A CB 0.173 19.278 19.000 0.175 0.000 0.802 19 A HN 0.478 nan 8.150 nan 0.000 0.467 20 V N -0.208 119.868 119.914 0.269 0.000 2.500 20 V HA -0.085 4.037 4.120 0.004 0.000 0.243 20 V C 2.343 178.542 176.094 0.175 0.000 1.039 20 V CA 1.597 64.034 62.300 0.228 0.000 1.053 20 V CB -0.513 31.498 31.823 0.315 0.000 0.695 20 V HN 0.539 nan 8.190 nan 0.000 0.463 21 R N 0.356 120.969 120.500 0.189 0.000 2.265 21 R HA 0.279 4.622 4.340 0.004 0.000 0.194 21 R C 1.373 177.731 176.300 0.097 0.000 0.931 21 R CA 0.693 56.872 56.100 0.131 0.000 1.032 21 R CB 0.147 30.527 30.300 0.132 0.000 0.980 21 R HN 0.505 nan 8.270 nan 0.000 0.497 22 G N 2.505 111.363 108.800 0.098 0.000 2.324 22 G HA2 -0.273 3.689 3.960 0.004 0.000 0.292 22 G HA3 -0.273 3.689 3.960 0.004 0.000 0.292 22 G C -0.154 174.779 174.900 0.055 0.000 1.079 22 G CA 0.557 45.698 45.100 0.069 0.000 1.026 22 G HN 0.485 nan 8.290 nan 0.000 0.506 23 S N -1.187 114.547 115.700 0.057 0.000 2.596 23 S HA 0.882 5.355 4.470 0.004 0.000 0.270 23 S C -2.899 171.715 174.600 0.024 0.000 1.155 23 S CA -1.181 57.044 58.200 0.042 0.000 0.827 23 S CB 3.119 66.351 63.200 0.053 0.000 1.130 23 S HN 0.258 nan 8.310 nan 0.000 0.467 24 P HA 0.282 nan 4.420 nan 0.000 0.268 24 P C -0.740 176.542 177.300 -0.030 0.000 1.208 24 P CA -0.020 63.069 63.100 -0.019 0.000 0.777 24 P CB 0.133 31.824 31.700 -0.014 0.000 0.875 25 A N 4.093 126.841 122.820 -0.119 0.000 2.316 25 A HA 0.437 4.760 4.320 0.004 0.000 0.311 25 A C 0.344 177.843 177.584 -0.142 0.000 1.339 25 A CA -0.633 51.255 52.037 -0.248 0.000 0.960 25 A CB -0.738 17.850 19.000 -0.686 0.000 1.152 25 A HN 0.441 nan 8.150 nan 0.000 0.547 26 I N 1.937 122.532 120.570 0.043 0.000 2.440 26 I HA 0.185 4.358 4.170 0.004 0.000 0.294 26 I C 0.779 176.942 176.117 0.077 0.000 0.995 26 I CA -0.392 60.932 61.300 0.040 0.000 1.306 26 I CB 0.902 38.930 38.000 0.047 0.000 1.407 26 I HN 0.787 nan 8.210 nan 0.000 0.501 27 N N 3.046 121.759 118.700 0.023 0.000 2.735 27 N HA -0.150 4.593 4.740 0.004 0.000 0.248 27 N C -0.941 174.595 175.510 0.044 0.000 1.083 27 N CA 0.309 53.374 53.050 0.025 0.000 0.703 27 N CB -0.784 37.722 38.487 0.032 0.000 1.005 27 N HN 0.321 nan 8.380 nan 0.000 0.550 28 V N 0.475 120.382 119.914 -0.012 0.000 2.432 28 V HA 0.593 4.716 4.120 0.004 0.000 0.271 28 V C 1.141 177.208 176.094 -0.046 0.000 1.046 28 V CA -0.346 61.924 62.300 -0.050 0.000 0.945 28 V CB 1.024 32.717 31.823 -0.217 0.000 0.992 28 V HN 0.434 nan 8.190 nan 0.000 0.471 29 A N 5.553 128.371 122.820 -0.003 0.000 2.401 29 A HA 0.637 4.960 4.320 0.004 0.000 0.259 29 A C -0.339 177.245 177.584 0.001 0.000 1.103 29 A CA -0.204 51.831 52.037 -0.004 0.000 0.789 29 A CB 0.488 19.536 19.000 0.080 0.000 1.035 29 A HN 0.724 nan 8.150 nan 0.000 0.491 30 V N 4.301 124.169 119.914 -0.077 0.000 2.638 30 V HA 0.387 4.509 4.120 0.004 0.000 0.306 30 V C -0.606 175.381 176.094 -0.179 0.000 1.052 30 V CA -0.577 61.689 62.300 -0.057 0.000 0.885 30 V CB 1.689 33.458 31.823 -0.090 0.000 0.999 30 V HN 0.965 nan 8.190 nan 0.000 0.424 31 H N 2.832 121.852 119.070 -0.083 0.000 2.529 31 H HA 0.621 5.179 4.556 0.005 0.000 0.348 31 H C -1.165 174.020 175.328 -0.239 0.000 1.079 31 H CA -0.526 55.405 56.048 -0.196 0.000 1.198 31 H CB 2.571 32.233 29.762 -0.166 0.000 1.521 31 H HN 0.413 nan 8.280 nan 0.000 0.514 32 V N 4.838 124.605 119.914 -0.245 0.000 2.459 32 V HA 0.327 4.450 4.120 0.004 0.000 0.295 32 V C -0.504 175.423 176.094 -0.279 0.000 1.029 32 V CA -0.583 61.672 62.300 -0.075 0.000 0.874 32 V CB 0.900 32.805 31.823 0.137 0.000 0.985 32 V HN 0.468 nan 8.190 nan 0.000 0.438 33 F N 2.754 122.802 119.950 0.163 0.000 2.579 33 F HA 0.751 5.280 4.527 0.004 0.000 0.324 33 F C 0.179 176.099 175.800 0.200 0.000 1.058 33 F CA -0.890 57.240 58.000 0.217 0.000 0.944 33 F CB 1.829 40.916 39.000 0.145 0.000 1.245 33 F HN 0.316 nan 8.300 nan 0.000 0.477 34 R N 1.644 122.349 120.500 0.340 0.000 2.561 34 R HA 0.346 4.689 4.340 0.004 0.000 0.297 34 R C -1.012 175.259 176.300 -0.048 0.000 0.969 34 R CA -0.825 55.200 56.100 -0.125 0.000 0.879 34 R CB 1.533 31.549 30.300 -0.473 0.000 1.178 34 R HN 0.650 nan 8.270 nan 0.000 0.445 35 K N 2.524 122.724 120.400 -0.334 0.000 2.379 35 K HA 0.181 4.503 4.320 0.004 0.000 0.284 35 K C -0.356 176.020 176.600 -0.372 0.000 1.044 35 K CA 0.099 56.006 56.287 -0.633 0.000 0.974 35 K CB 1.193 33.164 32.500 -0.882 0.000 0.962 35 K HN 0.662 nan 8.250 nan 0.000 0.474 36 A N 2.743 125.385 122.820 -0.298 0.000 2.246 36 A HA 0.450 4.772 4.320 0.004 0.000 0.291 36 A C 1.159 178.633 177.584 -0.183 0.000 1.103 36 A CA 0.327 52.258 52.037 -0.178 0.000 0.844 36 A CB 0.612 19.548 19.000 -0.107 0.000 1.136 36 A HN 0.836 nan 8.150 nan 0.000 0.500 37 A N -0.097 122.649 122.820 -0.122 0.000 1.978 37 A HA -0.148 4.175 4.320 0.004 0.000 0.220 37 A C 1.221 178.740 177.584 -0.109 0.000 1.170 37 A CA 2.229 54.204 52.037 -0.104 0.000 0.636 37 A CB -0.644 18.315 19.000 -0.068 0.000 0.810 37 A HN 0.861 nan 8.150 nan 0.000 0.448 38 D N -2.640 117.694 120.400 -0.110 0.000 2.342 38 D HA 0.124 4.767 4.640 0.004 0.000 0.221 38 D C -0.181 176.040 176.300 -0.132 0.000 1.101 38 D CA 0.437 54.378 54.000 -0.098 0.000 0.837 38 D CB -0.150 40.608 40.800 -0.069 0.000 0.938 38 D HN 0.271 nan 8.370 nan 0.000 0.508 39 D N -0.236 120.047 120.400 -0.194 0.000 3.077 39 D HA -0.148 4.495 4.640 0.004 0.000 0.212 39 D C -0.119 175.970 176.300 -0.352 0.000 1.125 39 D CA 1.417 55.249 54.000 -0.279 0.000 0.970 39 D CB -1.848 38.830 40.800 -0.202 0.000 1.110 39 D HN 0.579 nan 8.370 nan 0.000 0.419 40 T N -2.958 111.433 114.554 -0.272 0.000 2.899 40 T HA 0.454 4.807 4.350 0.004 0.000 0.284 40 T C 0.204 174.714 174.700 -0.317 0.000 1.004 40 T CA -0.586 61.380 62.100 -0.224 0.000 1.043 40 T CB 1.045 69.871 68.868 -0.072 0.000 1.013 40 T HN 0.156 nan 8.240 nan 0.000 0.518 41 W N 1.441 122.709 121.300 -0.053 0.000 2.357 41 W HA 0.394 5.058 4.660 0.006 0.000 0.317 41 W C 0.429 177.010 176.519 0.105 0.000 1.101 41 W CA -0.719 56.610 57.345 -0.027 0.000 1.380 41 W CB 0.368 29.719 29.460 -0.181 0.000 1.266 41 W HN 0.668 nan 8.180 nan 0.000 0.419 42 E N 4.651 125.066 120.200 0.358 0.000 2.283 42 E HA 0.196 4.549 4.350 0.004 0.000 0.278 42 E C -2.101 174.762 176.600 0.439 0.000 1.027 42 E CA -2.004 54.584 56.400 0.313 0.000 0.843 42 E CB 0.805 30.609 29.700 0.173 0.000 1.062 42 E HN -0.033 nan 8.360 nan 0.000 0.401 43 P HA -0.072 nan 4.420 nan 0.000 0.264 43 P C -0.793 176.583 177.300 0.125 0.000 1.193 43 P CA 0.426 63.599 63.100 0.122 0.000 0.763 43 P CB 0.345 32.093 31.700 0.080 0.000 0.810 44 F N 3.257 123.147 119.950 -0.100 0.000 2.549 44 F HA 0.591 5.119 4.527 0.001 0.000 0.275 44 F C 0.182 175.950 175.800 -0.052 0.000 0.990 44 F CA 0.583 58.580 58.000 -0.005 0.000 1.274 44 F CB 0.401 39.475 39.000 0.124 0.000 1.064 44 F HN 0.399 nan 8.300 nan 0.000 0.715 45 A N -0.358 122.390 122.820 -0.119 0.000 2.586 45 A HA 0.646 4.969 4.320 0.004 0.000 0.291 45 A C -1.170 176.289 177.584 -0.209 0.000 1.062 45 A CA 0.039 51.948 52.037 -0.214 0.000 0.666 45 A CB 0.553 19.426 19.000 -0.211 0.000 1.281 45 A HN 0.560 nan 8.150 nan 0.000 0.421 46 S N -0.864 114.694 115.700 -0.236 0.000 2.588 46 S HA 0.972 5.445 4.470 0.004 0.000 0.269 46 S C -0.212 174.236 174.600 -0.254 0.000 1.157 46 S CA 0.090 58.095 58.200 -0.325 0.000 0.824 46 S CB 1.184 64.057 63.200 -0.546 0.000 1.126 46 S HN 2.699 nan 8.310 nan 0.000 0.464 47 G N 0.299 108.940 108.800 -0.264 0.000 2.428 47 G HA2 0.653 4.615 3.960 0.004 0.000 0.304 47 G HA3 0.653 4.615 3.960 0.004 0.000 0.304 47 G C -2.207 172.600 174.900 -0.155 0.000 1.303 47 G CA -0.597 44.396 45.100 -0.177 0.000 0.825 47 G HN 1.102 nan 8.290 nan 0.000 0.484 48 K N -1.243 119.093 120.400 -0.106 0.000 2.477 48 K HA 0.734 5.057 4.320 0.004 0.000 0.255 48 K C -0.160 176.397 176.600 -0.071 0.000 0.952 48 K CA -0.607 55.630 56.287 -0.083 0.000 0.826 48 K CB 1.854 34.320 32.500 -0.056 0.000 1.331 48 K HN 0.808 nan 8.250 nan 0.000 0.437 49 T N -0.498 114.010 114.554 -0.075 0.000 2.926 49 T HA 0.144 4.496 4.350 0.004 0.000 0.307 49 T C 0.698 175.373 174.700 -0.041 0.000 1.059 49 T CA -0.344 61.711 62.100 -0.075 0.000 1.122 49 T CB 0.778 69.584 68.868 -0.103 0.000 0.972 49 T HN 0.732 nan 8.240 nan 0.000 0.545 50 S N 1.705 117.389 115.700 -0.027 0.000 2.632 50 S HA 0.209 4.682 4.470 0.004 0.000 0.267 50 S C 1.149 175.746 174.600 -0.005 0.000 1.193 50 S CA -0.813 57.385 58.200 -0.005 0.000 1.003 50 S CB 0.348 63.560 63.200 0.020 0.000 1.073 50 S HN 0.739 nan 8.310 nan 0.000 0.553 51 E N 0.741 120.943 120.200 0.004 0.000 2.333 51 E HA -0.078 4.275 4.350 0.004 0.000 0.198 51 E C 1.882 178.486 176.600 0.006 0.000 1.007 51 E CA 1.303 57.706 56.400 0.006 0.000 0.845 51 E CB -0.434 29.270 29.700 0.007 0.000 0.766 51 E HN 0.763 nan 8.360 nan 0.000 0.507 52 S N -1.075 114.629 115.700 0.008 0.000 2.605 52 S HA 0.263 4.735 4.470 0.004 0.000 0.217 52 S C 1.480 176.075 174.600 -0.009 0.000 0.958 52 S CA 0.424 58.629 58.200 0.009 0.000 0.919 52 S CB 0.392 63.608 63.200 0.027 0.000 0.780 52 S HN 0.247 nan 8.310 nan 0.000 0.507 53 G N 0.692 109.475 108.800 -0.028 0.000 2.153 53 G HA2 -0.236 3.727 3.960 0.004 0.000 0.252 53 G HA3 -0.236 3.727 3.960 0.004 0.000 0.252 53 G C -0.304 174.545 174.900 -0.085 0.000 0.994 53 G CA 0.312 45.373 45.100 -0.066 0.000 0.698 53 G HN 0.629 nan 8.290 nan 0.000 0.521 54 E N -1.044 119.114 120.200 -0.069 0.000 2.244 54 E HA 0.713 5.065 4.350 0.004 0.000 0.266 54 E C -0.948 175.550 176.600 -0.169 0.000 0.914 54 E CA -1.101 55.213 56.400 -0.143 0.000 0.794 54 E CB 2.337 31.991 29.700 -0.076 0.000 1.210 54 E HN 0.230 nan 8.360 nan 0.000 0.414 55 L N 2.876 123.909 121.223 -0.318 0.000 2.446 55 L HA 0.325 4.667 4.340 0.004 0.000 0.268 55 L C -1.338 175.298 176.870 -0.390 0.000 0.975 55 L CA -0.243 54.449 54.840 -0.248 0.000 0.848 55 L CB 0.883 42.841 42.059 -0.169 0.000 1.225 55 L HN 0.580 nan 8.230 nan 0.000 0.410 56 H N 3.041 122.077 119.070 -0.057 0.000 2.693 56 H HA 0.605 5.152 4.556 -0.014 0.000 0.348 56 H C 0.672 175.961 175.328 -0.065 0.000 1.222 56 H CA -0.309 55.705 56.048 -0.056 0.000 1.270 56 H CB 1.862 31.597 29.762 -0.044 0.000 1.798 56 H HN 0.772 nan 8.280 nan 0.000 0.592 57 G N 0.432 109.280 108.800 0.079 0.000 2.153 57 G HA2 -0.271 3.692 3.960 0.004 0.000 0.252 57 G HA3 -0.271 3.692 3.960 0.004 0.000 0.252 57 G C 1.017 175.888 174.900 -0.048 0.000 0.994 57 G CA 0.623 45.728 45.100 0.008 0.000 0.698 57 G HN 0.508 nan 8.290 nan 0.000 0.521 58 L N -1.044 120.136 121.223 -0.071 0.000 2.056 58 L HA 0.193 4.535 4.340 0.004 0.000 0.207 58 L C 1.741 178.530 176.870 -0.136 0.000 1.078 58 L CA 2.029 56.803 54.840 -0.109 0.000 0.749 58 L CB -0.062 41.932 42.059 -0.108 0.000 0.901 58 L HN 0.465 nan 8.230 nan 0.000 0.433 59 T N -2.377 112.110 114.554 -0.112 0.000 2.671 59 T HA 0.417 4.769 4.350 0.004 0.000 0.300 59 T C -0.924 173.761 174.700 -0.024 0.000 1.238 59 T CA -0.245 61.801 62.100 -0.091 0.000 1.020 59 T CB 1.646 70.511 68.868 -0.005 0.000 1.503 59 T HN 0.165 nan 8.240 nan 0.000 0.497 60 T N -0.749 113.832 114.554 0.045 0.000 2.930 60 T HA 0.544 4.896 4.350 0.004 0.000 0.290 60 T C 0.961 175.763 174.700 0.171 0.000 1.052 60 T CA -0.667 61.480 62.100 0.079 0.000 1.017 60 T CB 1.623 70.525 68.868 0.057 0.000 1.137 60 T HN 0.648 nan 8.240 nan 0.000 0.511 61 E N 0.515 120.807 120.200 0.154 0.000 2.097 61 E HA -0.225 4.127 4.350 0.004 0.000 0.196 61 E C 1.866 178.578 176.600 0.187 0.000 1.000 61 E CA 1.729 58.240 56.400 0.186 0.000 0.804 61 E CB -0.019 29.755 29.700 0.123 0.000 0.740 61 E HN 0.762 nan 8.360 nan 0.000 0.454 62 E N 0.402 120.687 120.200 0.141 0.000 2.072 62 E HA -0.182 4.171 4.350 0.004 0.000 0.191 62 E C 1.911 178.612 176.600 0.168 0.000 0.985 62 E CA 0.936 57.411 56.400 0.124 0.000 0.801 62 E CB 0.054 29.804 29.700 0.084 0.000 0.750 62 E HN 0.290 nan 8.360 nan 0.000 0.452 63 E N -0.323 120.000 120.200 0.205 0.000 2.299 63 E HA -0.068 4.285 4.350 0.004 0.000 0.193 63 E C 0.221 177.132 176.600 0.519 0.000 0.998 63 E CA -0.113 56.451 56.400 0.275 0.000 0.851 63 E CB 0.149 29.943 29.700 0.158 0.000 0.795 63 E HN 0.049 nan 8.360 nan 0.000 0.492 64 F N 2.867 122.995 119.950 0.297 0.000 2.626 64 F HA 0.096 4.626 4.527 0.005 0.000 0.353 64 F C 0.274 176.163 175.800 0.148 0.000 1.230 64 F CA -1.368 56.780 58.000 0.247 0.000 1.298 64 F CB -0.580 38.504 39.000 0.140 0.000 1.670 64 F HN -0.315 nan 8.300 nan 0.000 0.633 65 V N 0.413 120.441 119.914 0.191 0.000 3.441 65 V HA 0.319 4.441 4.120 0.004 0.000 0.300 65 V C 0.763 176.828 176.094 -0.049 0.000 1.062 65 V CA -1.030 61.301 62.300 0.051 0.000 1.064 65 V CB 0.589 32.471 31.823 0.098 0.000 1.197 65 V HN 0.415 nan 8.190 nan 0.000 0.451 66 E N 0.635 120.806 120.200 -0.048 0.000 2.437 66 E HA 0.460 4.813 4.350 0.004 0.000 0.263 66 E C 0.064 176.641 176.600 -0.037 0.000 1.030 66 E CA 1.211 57.580 56.400 -0.053 0.000 0.934 66 E CB 0.672 30.349 29.700 -0.039 0.000 0.943 66 E HN 1.327 nan 8.360 nan 0.000 0.444 67 G N 2.466 111.239 108.800 -0.044 0.000 2.324 67 G HA2 0.201 4.164 3.960 0.004 0.000 0.293 67 G HA3 0.201 4.164 3.960 0.004 0.000 0.293 67 G C -1.222 173.542 174.900 -0.227 0.000 1.297 67 G CA -0.762 44.210 45.100 -0.214 0.000 0.853 67 G HN 0.464 nan 8.290 nan 0.000 0.535 68 I N 1.040 121.400 120.570 -0.351 0.000 2.312 68 I HA 0.411 4.584 4.170 0.004 0.000 0.290 68 I C -0.828 175.087 176.117 -0.336 0.000 1.008 68 I CA -0.549 60.611 61.300 -0.234 0.000 1.226 68 I CB 0.952 38.869 38.000 -0.139 0.000 1.371 68 I HN 0.356 nan 8.210 nan 0.000 0.468 69 Y N 5.150 125.245 120.300 -0.341 0.000 2.446 69 Y HA 0.473 5.028 4.550 0.009 0.000 0.338 69 Y C 0.091 175.796 175.900 -0.325 0.000 1.055 69 Y CA -0.804 57.079 58.100 -0.362 0.000 1.101 69 Y CB 1.763 39.790 38.460 -0.723 0.000 1.221 69 Y HN 0.393 nan 8.280 nan 0.000 0.460 70 K N 1.992 122.381 120.400 -0.017 0.000 2.413 70 K HA 0.648 4.971 4.320 0.004 0.000 0.257 70 K C -2.022 174.614 176.600 0.061 0.000 0.946 70 K CA -0.553 55.645 56.287 -0.149 0.000 0.823 70 K CB 1.122 33.194 32.500 -0.714 0.000 1.109 70 K HN 0.525 nan 8.250 nan 0.000 0.427 71 V N 4.638 124.616 119.914 0.106 0.000 2.318 71 V HA 0.194 4.317 4.120 0.004 0.000 0.271 71 V C -0.252 175.869 176.094 0.045 0.000 1.030 71 V CA -0.597 61.775 62.300 0.118 0.000 0.844 71 V CB 0.992 32.922 31.823 0.179 0.000 1.015 71 V HN 0.794 nan 8.190 nan 0.000 0.460 72 E N 5.965 126.195 120.200 0.048 0.000 2.109 72 E HA 0.452 4.805 4.350 0.004 0.000 0.278 72 E C -1.037 175.559 176.600 -0.006 0.000 0.954 72 E CA -0.576 55.797 56.400 -0.044 0.000 0.779 72 E CB 1.031 30.684 29.700 -0.079 0.000 1.093 72 E HN 0.657 nan 8.360 nan 0.000 0.401 73 I N 4.225 124.767 120.570 -0.047 0.000 2.312 73 I HA 0.128 4.300 4.170 0.004 0.000 0.290 73 I C -0.325 175.789 176.117 -0.006 0.000 1.008 73 I CA -0.740 60.531 61.300 -0.048 0.000 1.226 73 I CB 1.272 39.200 38.000 -0.120 0.000 1.371 73 I HN 0.404 nan 8.210 nan 0.000 0.468 74 D N 5.274 125.696 120.400 0.036 0.000 2.688 74 D HA 0.015 4.657 4.640 0.004 0.000 0.228 74 D C 1.686 178.031 176.300 0.075 0.000 1.116 74 D CA 0.100 54.155 54.000 0.091 0.000 1.023 74 D CB 0.520 41.390 40.800 0.116 0.000 1.100 74 D HN 0.635 nan 8.370 nan 0.000 0.487 75 T N -1.867 112.729 114.554 0.069 0.000 2.821 75 T HA -0.202 4.151 4.350 0.004 0.000 0.267 75 T C 1.754 176.607 174.700 0.255 0.000 1.046 75 T CA 0.742 62.899 62.100 0.095 0.000 1.139 75 T CB 0.197 69.145 68.868 0.133 0.000 0.871 75 T HN 0.205 nan 8.240 nan 0.000 0.454 76 K N 0.987 121.526 120.400 0.231 0.000 2.057 76 K HA -0.063 4.260 4.320 0.004 0.000 0.207 76 K C 2.558 179.271 176.600 0.189 0.000 1.049 76 K CA 1.454 57.879 56.287 0.230 0.000 0.931 76 K CB -0.341 32.226 32.500 0.112 0.000 0.714 76 K HN 0.339 nan 8.250 nan 0.000 0.440 77 S N 0.076 115.857 115.700 0.136 0.000 2.382 77 S HA -0.170 4.303 4.470 0.004 0.000 0.228 77 S C 1.550 176.201 174.600 0.086 0.000 1.027 77 S CA 1.227 59.486 58.200 0.098 0.000 0.991 77 S CB -0.442 62.809 63.200 0.085 0.000 0.823 77 S HN 0.445 nan 8.310 nan 0.000 0.469 78 Y N 0.753 121.018 120.300 -0.058 0.000 2.114 78 Y HA -0.177 4.380 4.550 0.012 0.000 0.284 78 Y C 1.867 177.674 175.900 -0.156 0.000 1.143 78 Y CA 1.348 59.336 58.100 -0.185 0.000 1.135 78 Y CB -0.570 37.661 38.460 -0.382 0.000 0.980 78 Y HN 0.273 nan 8.280 nan 0.000 0.499 79 W N 0.807 122.119 121.300 0.020 0.000 2.381 79 W HA -0.100 4.564 4.660 0.007 0.000 0.301 79 W C 2.435 178.903 176.519 -0.084 0.000 1.205 79 W CA 1.245 58.554 57.345 -0.060 0.000 1.285 79 W CB -0.192 29.313 29.460 0.074 0.000 1.133 79 W HN -0.118 nan 8.180 nan 0.000 0.521 80 K N 0.064 120.572 120.400 0.180 0.000 2.147 80 K HA -0.102 4.221 4.320 0.004 0.000 0.205 80 K C 2.147 178.763 176.600 0.026 0.000 1.049 80 K CA 1.279 57.621 56.287 0.092 0.000 0.936 80 K CB -0.433 32.113 32.500 0.076 0.000 0.722 80 K HN 0.099 nan 8.250 nan 0.000 0.446 81 A N 0.767 123.571 122.820 -0.026 0.000 2.121 81 A HA -0.041 4.282 4.320 0.004 0.000 0.218 81 A C 1.709 179.240 177.584 -0.089 0.000 1.154 81 A CA 0.966 52.967 52.037 -0.060 0.000 0.679 81 A CB -0.248 18.705 19.000 -0.077 0.000 0.795 81 A HN 0.175 nan 8.150 nan 0.000 0.458 82 L N -1.314 119.842 121.223 -0.112 0.000 2.628 82 L HA 0.257 4.600 4.340 0.004 0.000 0.229 82 L C 1.460 178.336 176.870 0.011 0.000 1.137 82 L CA 0.417 55.209 54.840 -0.081 0.000 0.909 82 L CB -0.006 41.970 42.059 -0.139 0.000 1.137 82 L HN 0.499 nan 8.230 nan 0.000 0.470 83 G N 1.245 110.060 108.800 0.024 0.000 2.176 83 G HA2 -0.280 3.683 3.960 0.004 0.000 0.252 83 G HA3 -0.280 3.683 3.960 0.004 0.000 0.252 83 G C 0.043 174.980 174.900 0.062 0.000 1.024 83 G CA 0.043 45.166 45.100 0.039 0.000 0.755 83 G HN 0.315 nan 8.290 nan 0.000 0.507 84 I N 0.438 121.071 120.570 0.104 0.000 2.493 84 I HA 0.453 4.625 4.170 0.004 0.000 0.298 84 I C 0.499 176.672 176.117 0.093 0.000 0.998 84 I CA -0.736 60.626 61.300 0.104 0.000 1.137 84 I CB 2.049 40.139 38.000 0.150 0.000 1.310 84 I HN 0.122 nan 8.210 nan 0.000 0.445 85 S N 7.938 123.663 115.700 0.040 0.000 2.409 85 S HA 0.430 4.903 4.470 0.004 0.000 0.308 85 S C -2.054 172.508 174.600 -0.062 0.000 1.080 85 S CA -1.169 57.039 58.200 0.014 0.000 1.081 85 S CB 0.044 63.257 63.200 0.022 0.000 1.009 85 S HN 0.383 nan 8.310 nan 0.000 0.502 86 P HA 0.332 nan 4.420 nan 0.000 0.284 86 P C 0.421 177.518 177.300 -0.338 0.000 1.287 86 P CA -0.760 62.177 63.100 -0.272 0.000 0.824 86 P CB 0.691 32.323 31.700 -0.113 0.000 1.180 87 F N 0.175 119.685 119.950 -0.734 0.000 2.118 87 F HA 0.040 4.569 4.527 0.003 0.000 0.293 87 F C 1.050 176.566 175.800 -0.474 0.000 1.102 87 F CA 1.052 58.593 58.000 -0.765 0.000 1.247 87 F CB -0.692 37.658 39.000 -1.084 0.000 1.017 87 F HN 0.282 nan 8.300 nan 0.000 0.475 88 H N 0.371 119.406 119.070 -0.058 0.000 2.551 88 H HA 0.155 4.715 4.556 0.007 0.000 0.358 88 H C 1.241 176.486 175.328 -0.137 0.000 1.151 88 H CA -0.115 55.886 56.048 -0.078 0.000 1.374 88 H CB 0.687 30.569 29.762 0.200 0.000 1.473 88 H HN 0.061 nan 8.280 nan 0.000 0.574 89 E N 1.193 121.300 120.200 -0.155 0.000 2.072 89 E HA -0.056 4.297 4.350 0.004 0.000 0.190 89 E C -0.021 176.473 176.600 -0.178 0.000 0.982 89 E CA 1.190 57.428 56.400 -0.272 0.000 0.803 89 E CB 0.067 29.455 29.700 -0.521 0.000 0.755 89 E HN 0.777 nan 8.360 nan 0.000 0.453 90 H N -2.945 116.158 119.070 0.055 0.000 2.917 90 H HA 0.653 5.211 4.556 0.003 0.000 0.299 90 H C -1.443 173.810 175.328 -0.124 0.000 1.418 90 H CA -0.805 55.228 56.048 -0.024 0.000 1.138 90 H CB 0.680 30.422 29.762 -0.034 0.000 1.830 90 H HN -0.007 nan 8.280 nan 0.000 0.514 91 A N 0.502 123.284 122.820 -0.063 0.000 2.304 91 A HA 0.583 4.906 4.320 0.004 0.000 0.314 91 A C -0.837 176.681 177.584 -0.110 0.000 1.187 91 A CA -0.690 51.123 52.037 -0.374 0.000 0.810 91 A CB 0.604 19.001 19.000 -1.004 0.000 1.183 91 A HN 0.615 nan 8.150 nan 0.000 0.487 92 E N 1.218 121.426 120.200 0.012 0.000 2.171 92 E HA 0.523 4.876 4.350 0.004 0.000 0.271 92 E C -1.271 175.360 176.600 0.052 0.000 0.916 92 E CA -0.612 55.780 56.400 -0.013 0.000 0.774 92 E CB 2.282 31.959 29.700 -0.039 0.000 1.128 92 E HN 0.379 nan 8.360 nan 0.000 0.403 93 V N 3.999 123.955 119.914 0.069 0.000 2.407 93 V HA 0.319 4.442 4.120 0.004 0.000 0.291 93 V C -0.540 175.706 176.094 0.255 0.000 1.018 93 V CA -0.774 61.626 62.300 0.166 0.000 0.842 93 V CB 1.510 33.431 31.823 0.164 0.000 0.996 93 V HN 0.396 nan 8.190 nan 0.000 0.426 94 V N 6.587 126.653 119.914 0.254 0.000 2.487 94 V HA 0.750 4.872 4.120 0.004 0.000 0.298 94 V C -0.621 175.679 176.094 0.344 0.000 1.028 94 V CA -0.569 61.853 62.300 0.204 0.000 0.860 94 V CB 1.381 33.274 31.823 0.117 0.000 0.991 94 V HN 0.830 nan 8.190 nan 0.000 0.427 95 F N 0.828 120.850 119.950 0.120 0.000 2.665 95 F HA 0.669 5.204 4.527 0.013 0.000 0.308 95 F C -0.393 175.467 175.800 0.099 0.000 1.112 95 F CA -0.893 57.162 58.000 0.093 0.000 0.972 95 F CB 1.008 40.045 39.000 0.061 0.000 1.295 95 F HN 0.255 nan 8.300 nan 0.000 0.440 96 T N 2.524 117.183 114.554 0.175 0.000 2.851 96 T HA 0.651 5.003 4.350 0.004 0.000 0.298 96 T C -0.031 174.762 174.700 0.156 0.000 0.977 96 T CA 0.282 62.436 62.100 0.090 0.000 1.126 96 T CB 0.785 69.702 68.868 0.082 0.000 0.916 96 T HN 0.935 nan 8.240 nan 0.000 0.529 97 A N 3.565 126.395 122.820 0.017 0.000 2.374 97 A HA 0.689 5.012 4.320 0.004 0.000 0.317 97 A C 0.555 178.078 177.584 -0.101 0.000 1.094 97 A CA -0.898 51.058 52.037 -0.135 0.000 0.765 97 A CB 0.592 19.187 19.000 -0.674 0.000 1.268 97 A HN 0.817 nan 8.150 nan 0.000 0.438 98 N N 0.650 119.371 118.700 0.035 0.000 2.741 98 N HA -0.170 4.572 4.740 0.004 0.000 0.251 98 N C 0.179 175.692 175.510 0.005 0.000 1.112 98 N CA 1.317 54.363 53.050 -0.007 0.000 0.750 98 N CB -0.807 37.568 38.487 -0.186 0.000 1.119 98 N HN 0.932 nan 8.380 nan 0.000 0.561 99 D N -1.137 119.285 120.400 0.038 0.000 2.349 99 D HA 0.054 4.696 4.640 0.004 0.000 0.224 99 D C 0.310 176.625 176.300 0.026 0.000 1.029 99 D CA 0.323 54.337 54.000 0.023 0.000 0.879 99 D CB -0.027 40.789 40.800 0.026 0.000 0.906 99 D HN 0.115 nan 8.370 nan 0.000 0.528 100 S N -0.231 115.490 115.700 0.036 0.000 2.711 100 S HA 0.571 5.044 4.470 0.004 0.000 0.247 100 S C 0.512 175.125 174.600 0.021 0.000 1.079 100 S CA -0.173 58.042 58.200 0.026 0.000 1.050 100 S CB 0.893 64.110 63.200 0.028 0.000 0.885 100 S HN 0.736 nan 8.310 nan 0.000 0.498 101 G N 2.770 111.582 108.800 0.020 0.000 2.661 101 G HA2 -0.085 3.878 3.960 0.004 0.000 0.685 101 G HA3 -0.085 3.878 3.960 0.004 0.000 0.685 101 G C -3.488 171.427 174.900 0.025 0.000 1.298 101 G CA -1.339 43.772 45.100 0.017 0.000 0.855 101 G HN 0.101 nan 8.290 nan 0.000 0.560 102 P HA 0.406 nan 4.420 nan 0.000 0.271 102 P C -0.239 177.086 177.300 0.042 0.000 1.220 102 P CA 0.128 63.257 63.100 0.048 0.000 0.768 102 P CB 0.721 32.457 31.700 0.060 0.000 0.848 103 R N 2.648 123.190 120.500 0.070 0.000 2.888 103 R HA 0.517 4.859 4.340 0.004 0.000 0.266 103 R C 0.179 176.448 176.300 -0.051 0.000 1.020 103 R CA -1.026 55.019 56.100 -0.091 0.000 0.963 103 R CB 1.761 31.849 30.300 -0.352 0.000 1.197 103 R HN 0.461 nan 8.270 nan 0.000 0.481 104 R N 1.068 121.455 120.500 -0.188 0.000 2.338 104 R HA 0.408 4.751 4.340 0.004 0.000 0.317 104 R C -0.879 175.257 176.300 -0.274 0.000 0.968 104 R CA -0.427 55.631 56.100 -0.070 0.000 0.849 104 R CB 1.050 31.336 30.300 -0.024 0.000 1.128 104 R HN 0.440 nan 8.270 nan 0.000 0.448 105 Y N 0.525 120.871 120.300 0.077 0.000 2.341 105 Y HA 0.290 4.840 4.550 0.001 0.000 0.338 105 Y C 0.196 176.067 175.900 -0.050 0.000 0.965 105 Y CA -0.669 57.433 58.100 0.003 0.000 1.108 105 Y CB 2.425 40.912 38.460 0.045 0.000 1.180 105 Y HN 0.410 nan 8.280 nan 0.000 0.458 106 T N 5.292 119.865 114.554 0.031 0.000 2.770 106 T HA 0.468 4.820 4.350 0.004 0.000 0.283 106 T C -0.451 174.221 174.700 -0.048 0.000 0.988 106 T CA -0.528 61.562 62.100 -0.017 0.000 0.957 106 T CB 0.366 69.216 68.868 -0.031 0.000 0.930 106 T HN 0.256 nan 8.240 nan 0.000 0.443 107 I N 3.478 124.009 120.570 -0.065 0.000 2.312 107 I HA 0.559 4.732 4.170 0.004 0.000 0.290 107 I C 0.467 176.545 176.117 -0.063 0.000 1.008 107 I CA -0.932 60.319 61.300 -0.082 0.000 1.226 107 I CB 0.385 38.341 38.000 -0.074 0.000 1.371 107 I HN 0.649 nan 8.210 nan 0.000 0.468 108 A N 5.553 128.344 122.820 -0.049 0.000 2.340 108 A HA 0.961 5.283 4.320 0.004 0.000 0.331 108 A C -0.442 177.129 177.584 -0.021 0.000 1.140 108 A CA -0.489 51.524 52.037 -0.040 0.000 0.801 108 A CB 1.598 20.580 19.000 -0.030 0.000 1.234 108 A HN 0.816 nan 8.150 nan 0.000 0.469 109 A N 0.900 123.703 122.820 -0.028 0.000 2.486 109 A HA 0.680 5.003 4.320 0.004 0.000 0.300 109 A C -1.582 176.004 177.584 0.004 0.000 1.048 109 A CA -0.394 51.644 52.037 0.001 0.000 0.696 109 A CB 1.369 20.344 19.000 -0.043 0.000 1.278 109 A HN 1.706 nan 8.150 nan 0.000 0.405 110 L N 2.764 124.027 121.223 0.066 0.000 2.343 110 L HA 0.701 5.044 4.340 0.004 0.000 0.278 110 L C -1.435 175.533 176.870 0.163 0.000 0.996 110 L CA -0.234 54.655 54.840 0.082 0.000 0.831 110 L CB 0.997 43.103 42.059 0.078 0.000 1.232 110 L HN 0.616 nan 8.230 nan 0.000 0.413 111 L N 4.265 125.597 121.223 0.182 0.000 2.317 111 L HA 0.716 5.058 4.340 0.004 0.000 0.281 111 L C -0.033 177.171 176.870 0.556 0.000 1.024 111 L CA -0.369 54.688 54.840 0.362 0.000 0.810 111 L CB 1.762 43.982 42.059 0.267 0.000 1.240 111 L HN 0.627 nan 8.230 nan 0.000 0.427 112 S N 1.921 117.942 115.700 0.536 0.000 2.667 112 S HA 0.465 4.937 4.470 0.004 0.000 0.292 112 S C -2.102 172.503 174.600 0.008 0.000 1.126 112 S CA -1.001 57.389 58.200 0.318 0.000 0.881 112 S CB 2.359 65.664 63.200 0.175 0.000 1.132 112 S HN 0.352 nan 8.310 nan 0.000 0.492 113 P HA 0.001 nan 4.420 nan 0.000 0.218 113 P C 0.028 177.216 177.300 -0.187 0.000 1.149 113 P CA 1.264 63.931 63.100 -0.720 0.000 0.817 113 P CB 0.067 31.444 31.700 -0.538 0.000 0.785 114 Y N -2.055 118.205 120.300 -0.067 0.000 2.584 114 Y HA 0.446 4.998 4.550 0.003 0.000 0.254 114 Y C 0.676 176.670 175.900 0.158 0.000 1.177 114 Y CA -0.072 58.030 58.100 0.003 0.000 1.216 114 Y CB 0.601 38.963 38.460 -0.162 0.000 1.172 114 Y HN -0.185 nan 8.280 nan 0.000 0.529 115 S N -0.036 115.875 115.700 0.351 0.000 2.547 115 S HA 0.648 5.120 4.470 0.004 0.000 0.270 115 S C -1.859 172.890 174.600 0.248 0.000 1.150 115 S CA -0.519 57.819 58.200 0.231 0.000 0.850 115 S CB 0.806 64.073 63.200 0.111 0.000 1.118 115 S HN 0.185 nan 8.310 nan 0.000 0.461 116 Y N -0.001 120.324 120.300 0.042 0.000 2.609 116 Y HA 0.824 5.375 4.550 0.001 0.000 0.336 116 Y C -0.697 175.210 175.900 0.011 0.000 1.129 116 Y CA -0.836 57.284 58.100 0.034 0.000 1.040 116 Y CB 0.968 39.433 38.460 0.007 0.000 1.310 116 Y HN 0.672 nan 8.280 nan 0.000 0.460 117 S N 0.705 116.514 115.700 0.181 0.000 2.568 117 S HA 0.844 5.317 4.470 0.004 0.000 0.293 117 S C -0.989 173.719 174.600 0.179 0.000 1.089 117 S CA -0.600 57.667 58.200 0.111 0.000 0.945 117 S CB 2.038 65.268 63.200 0.050 0.000 1.077 117 S HN 1.072 nan 8.310 nan 0.000 0.485 118 T N 0.586 115.221 114.554 0.135 0.000 2.933 118 T HA 0.709 5.062 4.350 0.004 0.000 0.305 118 T C -1.116 173.614 174.700 0.050 0.000 1.092 118 T CA -0.231 61.930 62.100 0.102 0.000 1.008 118 T CB 1.945 70.897 68.868 0.140 0.000 1.102 118 T HN 0.898 nan 8.240 nan 0.000 0.469 119 T N 1.556 116.122 114.554 0.019 0.000 2.864 119 T HA 0.807 5.160 4.350 0.004 0.000 0.299 119 T C -1.567 173.114 174.700 -0.032 0.000 1.166 119 T CA -0.267 61.832 62.100 -0.002 0.000 1.007 119 T CB 1.404 70.272 68.868 -0.000 0.000 1.219 119 T HN 0.971 nan 8.240 nan 0.000 0.506 120 A N 1.898 124.692 122.820 -0.043 0.000 2.355 120 A HA 0.786 5.108 4.320 0.004 0.000 0.317 120 A C -1.145 176.409 177.584 -0.049 0.000 1.094 120 A CA -0.536 51.458 52.037 -0.071 0.000 0.764 120 A CB 1.490 20.423 19.000 -0.112 0.000 1.230 120 A HN 0.693 nan 8.150 nan 0.000 0.448 121 V N 2.643 122.526 119.914 -0.053 0.000 2.384 121 V HA 0.485 4.608 4.120 0.004 0.000 0.287 121 V C -0.520 175.515 176.094 -0.098 0.000 1.020 121 V CA -0.461 61.804 62.300 -0.059 0.000 0.850 121 V CB 1.363 33.159 31.823 -0.046 0.000 0.987 121 V HN 0.638 nan 8.190 nan 0.000 0.436 122 V N 4.431 124.267 119.914 -0.130 0.000 2.444 122 V HA 0.690 4.812 4.120 0.004 0.000 0.294 122 V C 0.182 176.156 176.094 -0.199 0.000 1.022 122 V CA -0.346 61.798 62.300 -0.260 0.000 0.850 122 V CB 2.011 33.679 31.823 -0.257 0.000 0.992 122 V HN 1.012 nan 8.190 nan 0.000 0.426 123 T N 0.634 115.056 114.554 -0.220 0.000 2.907 123 T HA 0.518 4.871 4.350 0.004 0.000 0.292 123 T C -0.656 173.965 174.700 -0.132 0.000 1.043 123 T CA -0.816 61.204 62.100 -0.133 0.000 1.003 123 T CB 2.060 70.876 68.868 -0.086 0.000 1.084 123 T HN 0.433 nan 8.240 nan 0.000 0.483 124 N N 3.208 121.859 118.700 -0.082 0.000 2.457 124 N HA 0.427 5.169 4.740 0.004 0.000 0.250 124 N C -1.998 173.491 175.510 -0.035 0.000 0.982 124 N CA -1.489 51.526 53.050 -0.059 0.000 0.941 124 N CB 0.558 39.020 38.487 -0.042 0.000 1.120 124 N HN 0.601 nan 8.380 nan 0.000 0.505 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 125 P CB 0.000 31.703 31.700 0.005 0.000 0.726