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 3imw_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 0.000 177.348 177.300 0.080 0.000 1.155 11 P CA 0.000 63.185 63.100 0.142 0.000 0.800 11 P CB 0.000 31.881 31.700 0.302 0.000 0.726 12 L N 1.790 122.943 121.223 -0.117 0.000 2.441 12 L HA 0.672 5.016 4.340 0.006 0.000 0.270 12 L C -1.217 175.597 176.870 -0.093 0.000 0.973 12 L CA -0.452 54.288 54.840 -0.167 0.000 0.842 12 L CB 1.639 43.374 42.059 -0.540 0.000 1.239 12 L HN -0.032 nan 8.230 nan 0.000 0.406 13 M N 4.750 124.321 119.600 -0.047 0.000 2.572 13 M HA 0.749 5.233 4.480 0.006 0.000 0.299 13 M C -1.244 174.988 176.300 -0.113 0.000 1.205 13 M CA -0.956 54.283 55.300 -0.102 0.000 0.876 13 M CB 2.546 35.105 32.600 -0.069 0.000 1.728 13 M HN 0.197 nan 8.290 nan 0.000 0.458 14 V N 1.656 121.466 119.914 -0.173 0.000 2.588 14 V HA 0.630 4.753 4.120 0.006 0.000 0.304 14 V C -0.916 175.077 176.094 -0.169 0.000 1.042 14 V CA -0.682 61.535 62.300 -0.139 0.000 0.877 14 V CB 2.111 33.863 31.823 -0.119 0.000 0.996 14 V HN 0.772 nan 8.190 nan 0.000 0.425 15 K N 3.567 123.892 120.400 -0.125 0.000 2.426 15 K HA 0.792 5.116 4.320 0.006 0.000 0.254 15 K C -1.661 174.877 176.600 -0.104 0.000 0.936 15 K CA -0.382 55.837 56.287 -0.113 0.000 0.801 15 K CB 1.982 34.434 32.500 -0.080 0.000 1.139 15 K HN 0.443 nan 8.250 nan 0.000 0.424 16 V N 5.561 125.402 119.914 -0.123 0.000 2.638 16 V HA 0.537 4.660 4.120 0.006 0.000 0.306 16 V C -0.698 175.312 176.094 -0.139 0.000 1.052 16 V CA -0.861 61.349 62.300 -0.150 0.000 0.885 16 V CB 1.460 33.146 31.823 -0.228 0.000 0.999 16 V HN 0.683 nan 8.190 nan 0.000 0.424 17 L N 2.923 124.083 121.223 -0.105 0.000 2.341 17 L HA 0.678 5.022 4.340 0.006 0.000 0.267 17 L C -0.813 176.028 176.870 -0.047 0.000 1.009 17 L CA -0.580 54.224 54.840 -0.060 0.000 0.819 17 L CB 2.285 44.338 42.059 -0.010 0.000 1.323 17 L HN 0.578 nan 8.230 nan 0.000 0.425 18 D N 0.974 121.377 120.400 0.006 0.000 2.414 18 D HA 0.368 5.012 4.640 0.006 0.000 0.232 18 D C 0.306 176.706 176.300 0.167 0.000 1.070 18 D CA -0.355 53.707 54.000 0.104 0.000 0.839 18 D CB 2.270 43.141 40.800 0.118 0.000 1.079 18 D HN 0.608 nan 8.370 nan 0.000 0.521 19 A N 3.276 126.233 122.820 0.229 0.000 2.206 19 A HA 0.048 4.371 4.320 0.006 0.000 0.211 19 A C 1.795 179.494 177.584 0.190 0.000 1.158 19 A CA 0.445 52.593 52.037 0.185 0.000 0.761 19 A CB 0.187 19.291 19.000 0.174 0.000 0.801 19 A HN 0.474 nan 8.150 nan 0.000 0.473 20 V N -0.517 119.560 119.914 0.272 0.000 2.426 20 V HA -0.061 4.062 4.120 0.006 0.000 0.242 20 V C 2.314 178.512 176.094 0.174 0.000 1.036 20 V CA 1.602 64.040 62.300 0.229 0.000 1.044 20 V CB -0.503 31.509 31.823 0.316 0.000 0.688 20 V HN 0.513 nan 8.190 nan 0.000 0.462 21 R N 0.044 120.656 120.500 0.186 0.000 2.290 21 R HA 0.301 4.644 4.340 0.006 0.000 0.197 21 R C 1.276 177.634 176.300 0.095 0.000 0.913 21 R CA 0.636 56.813 56.100 0.128 0.000 1.040 21 R CB 0.443 30.820 30.300 0.128 0.000 0.992 21 R HN 0.525 nan 8.270 nan 0.000 0.500 22 G N 2.222 111.080 108.800 0.097 0.000 2.324 22 G HA2 -0.268 3.695 3.960 0.006 0.000 0.292 22 G HA3 -0.268 3.695 3.960 0.006 0.000 0.292 22 G C -0.201 174.733 174.900 0.056 0.000 1.079 22 G CA 0.486 45.627 45.100 0.069 0.000 1.026 22 G HN 0.433 nan 8.290 nan 0.000 0.506 23 S N -1.243 114.492 115.700 0.058 0.000 2.625 23 S HA 0.889 5.362 4.470 0.006 0.000 0.271 23 S C -2.933 171.681 174.600 0.024 0.000 1.161 23 S CA -1.149 57.076 58.200 0.041 0.000 0.820 23 S CB 3.056 66.287 63.200 0.051 0.000 1.137 23 S HN 0.292 nan 8.310 nan 0.000 0.470 24 P HA 0.277 nan 4.420 nan 0.000 0.267 24 P C -0.737 176.545 177.300 -0.030 0.000 1.200 24 P CA 0.016 63.103 63.100 -0.020 0.000 0.772 24 P CB 0.146 31.836 31.700 -0.017 0.000 0.855 25 A N 4.362 127.111 122.820 -0.118 0.000 2.316 25 A HA 0.428 4.752 4.320 0.006 0.000 0.311 25 A C 0.412 177.910 177.584 -0.144 0.000 1.339 25 A CA -0.640 51.252 52.037 -0.242 0.000 0.960 25 A CB -0.728 17.873 19.000 -0.665 0.000 1.152 25 A HN 0.446 nan 8.150 nan 0.000 0.547 26 I N 1.963 122.554 120.570 0.035 0.000 2.440 26 I HA 0.182 4.356 4.170 0.006 0.000 0.294 26 I C 0.839 176.996 176.117 0.066 0.000 0.995 26 I CA -0.412 60.907 61.300 0.031 0.000 1.306 26 I CB 0.891 38.916 38.000 0.041 0.000 1.407 26 I HN 0.792 nan 8.210 nan 0.000 0.501 27 N N 3.110 121.818 118.700 0.014 0.000 2.735 27 N HA -0.152 4.591 4.740 0.006 0.000 0.248 27 N C -1.004 174.527 175.510 0.035 0.000 1.083 27 N CA 0.318 53.380 53.050 0.019 0.000 0.703 27 N CB -0.826 37.677 38.487 0.027 0.000 1.005 27 N HN 0.325 nan 8.380 nan 0.000 0.550 28 V N 0.557 120.457 119.914 -0.024 0.000 2.432 28 V HA 0.628 4.752 4.120 0.006 0.000 0.271 28 V C 1.134 177.195 176.094 -0.054 0.000 1.046 28 V CA -0.378 61.886 62.300 -0.061 0.000 0.945 28 V CB 1.043 32.731 31.823 -0.225 0.000 0.992 28 V HN 0.445 nan 8.190 nan 0.000 0.471 29 A N 5.490 128.303 122.820 -0.011 0.000 2.440 29 A HA 0.637 4.961 4.320 0.006 0.000 0.251 29 A C -0.353 177.227 177.584 -0.007 0.000 1.089 29 A CA -0.194 51.836 52.037 -0.012 0.000 0.779 29 A CB 0.499 19.543 19.000 0.074 0.000 1.022 29 A HN 0.726 nan 8.150 nan 0.000 0.492 30 V N 4.350 124.212 119.914 -0.086 0.000 2.577 30 V HA 0.375 4.498 4.120 0.006 0.000 0.303 30 V C -0.636 175.348 176.094 -0.182 0.000 1.042 30 V CA -0.562 61.699 62.300 -0.064 0.000 0.872 30 V CB 1.641 33.408 31.823 -0.093 0.000 0.998 30 V HN 0.968 nan 8.190 nan 0.000 0.423 31 H N 2.930 121.952 119.070 -0.081 0.000 2.529 31 H HA 0.627 5.187 4.556 0.006 0.000 0.348 31 H C -1.128 174.061 175.328 -0.232 0.000 1.079 31 H CA -0.541 55.392 56.048 -0.192 0.000 1.198 31 H CB 2.586 32.252 29.762 -0.160 0.000 1.521 31 H HN 0.415 nan 8.280 nan 0.000 0.514 32 V N 4.729 124.500 119.914 -0.238 0.000 2.459 32 V HA 0.337 4.461 4.120 0.006 0.000 0.295 32 V C -0.504 175.413 176.094 -0.294 0.000 1.029 32 V CA -0.595 61.658 62.300 -0.078 0.000 0.874 32 V CB 0.940 32.844 31.823 0.136 0.000 0.985 32 V HN 0.470 nan 8.190 nan 0.000 0.438 33 F N 2.662 122.712 119.950 0.168 0.000 2.579 33 F HA 0.751 5.281 4.527 0.005 0.000 0.324 33 F C 0.151 176.073 175.800 0.202 0.000 1.058 33 F CA -0.876 57.255 58.000 0.218 0.000 0.944 33 F CB 1.903 40.989 39.000 0.143 0.000 1.245 33 F HN 0.319 nan 8.300 nan 0.000 0.477 34 R N 1.692 122.393 120.500 0.335 0.000 2.561 34 R HA 0.348 4.692 4.340 0.006 0.000 0.297 34 R C -1.018 175.254 176.300 -0.047 0.000 0.969 34 R CA -0.822 55.197 56.100 -0.136 0.000 0.879 34 R CB 1.466 31.483 30.300 -0.473 0.000 1.178 34 R HN 0.644 nan 8.270 nan 0.000 0.445 35 K N 2.579 122.778 120.400 -0.336 0.000 2.412 35 K HA 0.145 4.468 4.320 0.006 0.000 0.284 35 K C -0.239 176.140 176.600 -0.369 0.000 1.046 35 K CA 0.131 56.039 56.287 -0.632 0.000 0.999 35 K CB 1.159 33.136 32.500 -0.872 0.000 0.941 35 K HN 0.648 nan 8.250 nan 0.000 0.474 36 A N 2.718 125.367 122.820 -0.285 0.000 2.240 36 A HA 0.440 4.763 4.320 0.006 0.000 0.292 36 A C 1.185 178.662 177.584 -0.178 0.000 1.121 36 A CA 0.355 52.289 52.037 -0.172 0.000 0.851 36 A CB 0.506 19.446 19.000 -0.099 0.000 1.167 36 A HN 0.819 nan 8.150 nan 0.000 0.503 37 A N -0.243 122.505 122.820 -0.120 0.000 1.972 37 A HA -0.123 4.201 4.320 0.006 0.000 0.219 37 A C 1.291 178.811 177.584 -0.106 0.000 1.169 37 A CA 2.137 54.112 52.037 -0.103 0.000 0.635 37 A CB -0.603 18.356 19.000 -0.068 0.000 0.810 37 A HN 0.852 nan 8.150 nan 0.000 0.446 38 D N -2.581 117.755 120.400 -0.106 0.000 2.340 38 D HA 0.074 4.718 4.640 0.006 0.000 0.217 38 D C -0.159 176.064 176.300 -0.128 0.000 1.081 38 D CA 0.572 54.515 54.000 -0.095 0.000 0.842 38 D CB -0.158 40.602 40.800 -0.067 0.000 0.934 38 D HN 0.290 nan 8.370 nan 0.000 0.511 39 D N -0.313 119.975 120.400 -0.187 0.000 3.006 39 D HA -0.141 4.503 4.640 0.006 0.000 0.205 39 D C -0.115 175.978 176.300 -0.345 0.000 1.075 39 D CA 1.354 55.193 54.000 -0.269 0.000 1.000 39 D CB -1.850 38.833 40.800 -0.195 0.000 1.097 39 D HN 0.568 nan 8.370 nan 0.000 0.426 40 T N -2.745 111.652 114.554 -0.262 0.000 2.899 40 T HA 0.439 4.792 4.350 0.006 0.000 0.284 40 T C 0.205 174.730 174.700 -0.291 0.000 1.004 40 T CA -0.526 61.445 62.100 -0.216 0.000 1.043 40 T CB 1.004 69.832 68.868 -0.067 0.000 1.013 40 T HN 0.161 nan 8.240 nan 0.000 0.518 41 W N 1.561 122.834 121.300 -0.046 0.000 2.367 41 W HA 0.374 5.038 4.660 0.007 0.000 0.329 41 W C 0.438 177.026 176.519 0.114 0.000 1.066 41 W CA -0.737 56.597 57.345 -0.019 0.000 1.435 41 W CB 0.314 29.674 29.460 -0.167 0.000 1.296 41 W HN 0.665 nan 8.180 nan 0.000 0.401 42 E N 4.606 125.027 120.200 0.368 0.000 2.283 42 E HA 0.177 4.531 4.350 0.006 0.000 0.278 42 E C -2.068 174.793 176.600 0.435 0.000 1.027 42 E CA -1.994 54.597 56.400 0.317 0.000 0.843 42 E CB 0.738 30.543 29.700 0.175 0.000 1.062 42 E HN -0.042 nan 8.360 nan 0.000 0.401 43 P HA -0.079 nan 4.420 nan 0.000 0.265 43 P C -0.766 176.606 177.300 0.119 0.000 1.193 43 P CA 0.455 63.622 63.100 0.110 0.000 0.765 43 P CB 0.336 32.080 31.700 0.074 0.000 0.823 44 F N 3.115 122.997 119.950 -0.113 0.000 2.549 44 F HA 0.589 5.117 4.527 0.002 0.000 0.275 44 F C 0.171 175.939 175.800 -0.052 0.000 0.990 44 F CA 0.583 58.577 58.000 -0.010 0.000 1.274 44 F CB 0.425 39.494 39.000 0.114 0.000 1.064 44 F HN 0.409 nan 8.300 nan 0.000 0.715 45 A N -0.350 122.403 122.820 -0.111 0.000 2.566 45 A HA 0.651 4.975 4.320 0.006 0.000 0.290 45 A C -1.156 176.305 177.584 -0.204 0.000 1.071 45 A CA 0.043 51.956 52.037 -0.206 0.000 0.658 45 A CB 0.541 19.422 19.000 -0.199 0.000 1.285 45 A HN 0.567 nan 8.150 nan 0.000 0.427 46 S N -0.931 114.631 115.700 -0.231 0.000 2.588 46 S HA 0.973 5.447 4.470 0.006 0.000 0.269 46 S C -0.214 174.235 174.600 -0.253 0.000 1.157 46 S CA 0.106 58.114 58.200 -0.321 0.000 0.824 46 S CB 1.155 64.030 63.200 -0.541 0.000 1.126 46 S HN 2.713 nan 8.310 nan 0.000 0.464 47 G N 0.242 108.882 108.800 -0.266 0.000 2.428 47 G HA2 0.642 4.605 3.960 0.006 0.000 0.304 47 G HA3 0.642 4.605 3.960 0.006 0.000 0.304 47 G C -2.242 172.561 174.900 -0.161 0.000 1.303 47 G CA -0.604 44.389 45.100 -0.179 0.000 0.825 47 G HN 1.100 nan 8.290 nan 0.000 0.484 48 K N -1.176 119.156 120.400 -0.113 0.000 2.477 48 K HA 0.723 5.046 4.320 0.006 0.000 0.255 48 K C -0.146 176.405 176.600 -0.082 0.000 0.952 48 K CA -0.605 55.627 56.287 -0.091 0.000 0.826 48 K CB 1.883 34.346 32.500 -0.063 0.000 1.331 48 K HN 0.826 nan 8.250 nan 0.000 0.437 49 T N -0.420 114.082 114.554 -0.087 0.000 2.926 49 T HA 0.123 4.476 4.350 0.006 0.000 0.307 49 T C 0.711 175.378 174.700 -0.056 0.000 1.059 49 T CA -0.298 61.748 62.100 -0.090 0.000 1.122 49 T CB 0.732 69.530 68.868 -0.116 0.000 0.972 49 T HN 0.731 nan 8.240 nan 0.000 0.545 50 S N 1.807 117.479 115.700 -0.045 0.000 2.632 50 S HA 0.216 4.690 4.470 0.006 0.000 0.267 50 S C 1.124 175.716 174.600 -0.014 0.000 1.193 50 S CA -0.822 57.367 58.200 -0.017 0.000 1.003 50 S CB 0.352 63.556 63.200 0.006 0.000 1.073 50 S HN 0.744 nan 8.310 nan 0.000 0.553 51 E N 0.738 120.937 120.200 -0.002 0.000 2.338 51 E HA -0.060 4.293 4.350 0.006 0.000 0.197 51 E C 1.792 178.393 176.600 0.001 0.000 1.007 51 E CA 1.198 57.599 56.400 0.002 0.000 0.849 51 E CB -0.401 29.302 29.700 0.005 0.000 0.774 51 E HN 0.754 nan 8.360 nan 0.000 0.506 52 S N -0.993 114.708 115.700 0.002 0.000 2.577 52 S HA 0.284 4.757 4.470 0.006 0.000 0.219 52 S C 1.448 176.036 174.600 -0.020 0.000 0.962 52 S CA 0.358 58.559 58.200 0.001 0.000 0.921 52 S CB 0.363 63.575 63.200 0.020 0.000 0.789 52 S HN 0.238 nan 8.310 nan 0.000 0.497 53 G N 0.669 109.445 108.800 -0.040 0.000 2.153 53 G HA2 -0.237 3.726 3.960 0.006 0.000 0.252 53 G HA3 -0.237 3.726 3.960 0.006 0.000 0.252 53 G C -0.300 174.538 174.900 -0.104 0.000 0.994 53 G CA 0.281 45.334 45.100 -0.078 0.000 0.698 53 G HN 0.621 nan 8.290 nan 0.000 0.521 54 E N -1.019 119.121 120.200 -0.101 0.000 2.207 54 E HA 0.695 5.049 4.350 0.006 0.000 0.270 54 E C -0.928 175.529 176.600 -0.238 0.000 0.927 54 E CA -1.078 55.204 56.400 -0.198 0.000 0.799 54 E CB 2.261 31.864 29.700 -0.160 0.000 1.172 54 E HN 0.222 nan 8.360 nan 0.000 0.404 55 L N 3.118 124.118 121.223 -0.371 0.000 2.441 55 L HA 0.339 4.682 4.340 0.006 0.000 0.270 55 L C -1.372 175.255 176.870 -0.405 0.000 0.973 55 L CA -0.275 54.393 54.840 -0.286 0.000 0.842 55 L CB 0.915 42.864 42.059 -0.184 0.000 1.239 55 L HN 0.570 nan 8.230 nan 0.000 0.406 56 H N 3.062 122.097 119.070 -0.057 0.000 2.754 56 H HA 0.613 5.160 4.556 -0.014 0.000 0.352 56 H C 0.659 175.949 175.328 -0.064 0.000 1.213 56 H CA -0.264 55.751 56.048 -0.056 0.000 1.244 56 H CB 1.930 31.666 29.762 -0.044 0.000 1.843 56 H HN 0.770 nan 8.280 nan 0.000 0.587 57 G N 0.494 109.341 108.800 0.078 0.000 2.153 57 G HA2 -0.268 3.696 3.960 0.006 0.000 0.252 57 G HA3 -0.268 3.696 3.960 0.006 0.000 0.252 57 G C 1.019 175.891 174.900 -0.047 0.000 0.994 57 G CA 0.634 45.737 45.100 0.006 0.000 0.698 57 G HN 0.504 nan 8.290 nan 0.000 0.521 58 L N -1.052 120.129 121.223 -0.069 0.000 2.056 58 L HA 0.199 4.542 4.340 0.006 0.000 0.207 58 L C 1.749 178.540 176.870 -0.131 0.000 1.078 58 L CA 2.005 56.782 54.840 -0.106 0.000 0.749 58 L CB -0.074 41.924 42.059 -0.102 0.000 0.901 58 L HN 0.465 nan 8.230 nan 0.000 0.433 59 T N -2.352 112.137 114.554 -0.109 0.000 2.671 59 T HA 0.430 4.784 4.350 0.006 0.000 0.300 59 T C -0.895 173.791 174.700 -0.023 0.000 1.238 59 T CA -0.226 61.821 62.100 -0.087 0.000 1.020 59 T CB 1.650 70.518 68.868 -0.000 0.000 1.503 59 T HN 0.169 nan 8.240 nan 0.000 0.497 60 T N -0.817 113.766 114.554 0.047 0.000 2.930 60 T HA 0.550 4.904 4.350 0.006 0.000 0.290 60 T C 0.919 175.722 174.700 0.172 0.000 1.052 60 T CA -0.654 61.494 62.100 0.079 0.000 1.017 60 T CB 1.625 70.527 68.868 0.057 0.000 1.137 60 T HN 0.642 nan 8.240 nan 0.000 0.511 61 E N 0.410 120.702 120.200 0.154 0.000 2.097 61 E HA -0.201 4.152 4.350 0.006 0.000 0.196 61 E C 1.924 178.636 176.600 0.187 0.000 1.000 61 E CA 1.651 58.164 56.400 0.188 0.000 0.804 61 E CB -0.016 29.760 29.700 0.125 0.000 0.740 61 E HN 0.746 nan 8.360 nan 0.000 0.454 62 E N 0.434 120.718 120.200 0.140 0.000 2.077 62 E HA -0.199 4.154 4.350 0.006 0.000 0.193 62 E C 1.918 178.618 176.600 0.167 0.000 0.989 62 E CA 1.028 57.502 56.400 0.123 0.000 0.800 62 E CB 0.016 29.766 29.700 0.083 0.000 0.746 62 E HN 0.316 nan 8.360 nan 0.000 0.452 63 E N -0.302 120.021 120.200 0.207 0.000 2.299 63 E HA -0.065 4.289 4.350 0.006 0.000 0.193 63 E C 0.281 177.190 176.600 0.515 0.000 0.998 63 E CA -0.107 56.458 56.400 0.275 0.000 0.851 63 E CB 0.132 29.926 29.700 0.157 0.000 0.795 63 E HN 0.045 nan 8.360 nan 0.000 0.492 64 F N 2.948 123.078 119.950 0.300 0.000 2.626 64 F HA 0.104 4.635 4.527 0.007 0.000 0.353 64 F C 0.240 176.132 175.800 0.153 0.000 1.230 64 F CA -1.374 56.779 58.000 0.254 0.000 1.298 64 F CB -0.504 38.586 39.000 0.150 0.000 1.670 64 F HN -0.317 nan 8.300 nan 0.000 0.633 65 V N 0.526 120.548 119.914 0.179 0.000 3.336 65 V HA 0.329 4.453 4.120 0.006 0.000 0.304 65 V C 0.756 176.817 176.094 -0.054 0.000 1.073 65 V CA -1.042 61.284 62.300 0.042 0.000 1.074 65 V CB 0.634 32.513 31.823 0.092 0.000 1.161 65 V HN 0.428 nan 8.190 nan 0.000 0.460 66 E N 0.626 120.794 120.200 -0.053 0.000 2.437 66 E HA 0.445 4.799 4.350 0.006 0.000 0.263 66 E C 0.076 176.648 176.600 -0.046 0.000 1.030 66 E CA 1.254 57.620 56.400 -0.057 0.000 0.934 66 E CB 0.655 30.331 29.700 -0.041 0.000 0.943 66 E HN 1.315 nan 8.360 nan 0.000 0.444 67 G N 2.509 111.276 108.800 -0.055 0.000 2.320 67 G HA2 0.211 4.174 3.960 0.006 0.000 0.297 67 G HA3 0.211 4.174 3.960 0.006 0.000 0.297 67 G C -1.232 173.531 174.900 -0.228 0.000 1.344 67 G CA -0.779 44.186 45.100 -0.224 0.000 0.851 67 G HN 0.463 nan 8.290 nan 0.000 0.567 68 I N 0.973 121.334 120.570 -0.348 0.000 2.321 68 I HA 0.421 4.594 4.170 0.006 0.000 0.291 68 I C -0.840 175.077 176.117 -0.332 0.000 0.998 68 I CA -0.576 60.585 61.300 -0.232 0.000 1.227 68 I CB 1.053 38.969 38.000 -0.140 0.000 1.368 68 I HN 0.363 nan 8.210 nan 0.000 0.466 69 Y N 5.100 125.198 120.300 -0.338 0.000 2.446 69 Y HA 0.474 5.030 4.550 0.010 0.000 0.338 69 Y C 0.077 175.791 175.900 -0.309 0.000 1.055 69 Y CA -0.806 57.080 58.100 -0.357 0.000 1.101 69 Y CB 1.777 39.807 38.460 -0.716 0.000 1.221 69 Y HN 0.392 nan 8.280 nan 0.000 0.460 70 K N 1.974 122.367 120.400 -0.013 0.000 2.413 70 K HA 0.649 4.972 4.320 0.006 0.000 0.257 70 K C -2.036 174.604 176.600 0.066 0.000 0.946 70 K CA -0.556 55.646 56.287 -0.142 0.000 0.823 70 K CB 1.151 33.233 32.500 -0.697 0.000 1.109 70 K HN 0.528 nan 8.250 nan 0.000 0.427 71 V N 4.641 124.622 119.914 0.112 0.000 2.318 71 V HA 0.190 4.313 4.120 0.006 0.000 0.271 71 V C -0.249 175.874 176.094 0.048 0.000 1.030 71 V CA -0.589 61.785 62.300 0.123 0.000 0.844 71 V CB 0.988 32.918 31.823 0.179 0.000 1.015 71 V HN 0.796 nan 8.190 nan 0.000 0.460 72 E N 5.987 126.218 120.200 0.052 0.000 2.115 72 E HA 0.448 4.801 4.350 0.006 0.000 0.282 72 E C -1.027 175.571 176.600 -0.004 0.000 0.987 72 E CA -0.566 55.811 56.400 -0.039 0.000 0.797 72 E CB 1.003 30.662 29.700 -0.069 0.000 1.086 72 E HN 0.655 nan 8.360 nan 0.000 0.397 73 I N 4.218 124.760 120.570 -0.046 0.000 2.321 73 I HA 0.132 4.306 4.170 0.006 0.000 0.291 73 I C -0.366 175.748 176.117 -0.006 0.000 0.998 73 I CA -0.755 60.516 61.300 -0.050 0.000 1.227 73 I CB 1.285 39.212 38.000 -0.121 0.000 1.368 73 I HN 0.400 nan 8.210 nan 0.000 0.466 74 D N 5.297 125.717 120.400 0.033 0.000 2.619 74 D HA 0.028 4.671 4.640 0.006 0.000 0.224 74 D C 1.639 177.982 176.300 0.072 0.000 1.133 74 D CA 0.080 54.133 54.000 0.089 0.000 1.017 74 D CB 0.620 41.489 40.800 0.114 0.000 1.077 74 D HN 0.630 nan 8.370 nan 0.000 0.503 75 T N -1.734 112.863 114.554 0.072 0.000 2.867 75 T HA -0.183 4.170 4.350 0.006 0.000 0.268 75 T C 1.746 176.607 174.700 0.267 0.000 1.057 75 T CA 0.689 62.850 62.100 0.103 0.000 1.136 75 T CB 0.239 69.195 68.868 0.146 0.000 0.874 75 T HN 0.200 nan 8.240 nan 0.000 0.466 76 K N 1.022 121.563 120.400 0.235 0.000 2.026 76 K HA -0.060 4.263 4.320 0.006 0.000 0.208 76 K C 2.584 179.299 176.600 0.192 0.000 1.048 76 K CA 1.454 57.880 56.287 0.232 0.000 0.929 76 K CB -0.367 32.201 32.500 0.113 0.000 0.713 76 K HN 0.314 nan 8.250 nan 0.000 0.439 77 S N 0.036 115.818 115.700 0.137 0.000 2.383 77 S HA -0.177 4.297 4.470 0.006 0.000 0.229 77 S C 1.552 176.204 174.600 0.087 0.000 1.030 77 S CA 1.298 59.557 58.200 0.098 0.000 1.002 77 S CB -0.443 62.808 63.200 0.086 0.000 0.829 77 S HN 0.441 nan 8.310 nan 0.000 0.467 78 Y N 0.715 120.978 120.300 -0.062 0.000 2.114 78 Y HA -0.175 4.383 4.550 0.013 0.000 0.284 78 Y C 1.868 177.660 175.900 -0.180 0.000 1.143 78 Y CA 1.375 59.357 58.100 -0.196 0.000 1.135 78 Y CB -0.627 37.596 38.460 -0.394 0.000 0.980 78 Y HN 0.274 nan 8.280 nan 0.000 0.499 79 W N 0.880 122.203 121.300 0.038 0.000 2.358 79 W HA -0.116 4.548 4.660 0.008 0.000 0.303 79 W C 2.425 178.895 176.519 -0.082 0.000 1.208 79 W CA 1.395 58.706 57.345 -0.057 0.000 1.274 79 W CB -0.187 29.317 29.460 0.074 0.000 1.138 79 W HN -0.089 nan 8.180 nan 0.000 0.515 80 K N 0.006 120.509 120.400 0.171 0.000 2.097 80 K HA -0.070 4.254 4.320 0.006 0.000 0.205 80 K C 2.196 178.810 176.600 0.023 0.000 1.050 80 K CA 1.226 57.567 56.287 0.090 0.000 0.938 80 K CB -0.481 32.066 32.500 0.077 0.000 0.718 80 K HN 0.089 nan 8.250 nan 0.000 0.442 81 A N 1.112 123.917 122.820 -0.026 0.000 2.070 81 A HA -0.081 4.243 4.320 0.006 0.000 0.220 81 A C 1.847 179.378 177.584 -0.088 0.000 1.159 81 A CA 1.038 53.040 52.037 -0.059 0.000 0.656 81 A CB -0.428 18.529 19.000 -0.073 0.000 0.800 81 A HN 0.181 nan 8.150 nan 0.000 0.453 82 L N -1.451 119.703 121.223 -0.116 0.000 2.599 82 L HA 0.136 4.479 4.340 0.006 0.000 0.230 82 L C 1.778 178.645 176.870 -0.006 0.000 1.141 82 L CA 0.571 55.352 54.840 -0.098 0.000 0.877 82 L CB -0.214 41.746 42.059 -0.164 0.000 1.009 82 L HN 0.579 nan 8.230 nan 0.000 0.447 83 G N 1.228 110.035 108.800 0.012 0.000 2.179 83 G HA2 -0.318 3.645 3.960 0.006 0.000 0.260 83 G HA3 -0.318 3.645 3.960 0.006 0.000 0.260 83 G C 0.064 175.001 174.900 0.062 0.000 0.977 83 G CA 0.448 45.572 45.100 0.039 0.000 0.641 83 G HN 0.367 nan 8.290 nan 0.000 0.533 84 I N 0.634 121.263 120.570 0.099 0.000 2.569 84 I HA 0.615 4.789 4.170 0.006 0.000 0.290 84 I C -0.522 175.657 176.117 0.103 0.000 1.088 84 I CA -0.846 60.520 61.300 0.110 0.000 1.047 84 I CB 1.894 39.991 38.000 0.162 0.000 1.237 84 I HN -0.018 nan 8.210 nan 0.000 0.421 85 S N 9.021 124.750 115.700 0.049 0.000 2.409 85 S HA 0.438 4.912 4.470 0.006 0.000 0.308 85 S C -2.233 172.335 174.600 -0.054 0.000 1.080 85 S CA -0.846 57.367 58.200 0.021 0.000 1.081 85 S CB 0.207 63.421 63.200 0.024 0.000 1.009 85 S HN 0.521 nan 8.310 nan 0.000 0.502 86 P HA 0.395 nan 4.420 nan 0.000 0.284 86 P C 0.468 177.556 177.300 -0.354 0.000 1.287 86 P CA -0.826 62.111 63.100 -0.271 0.000 0.824 86 P CB 0.845 32.481 31.700 -0.107 0.000 1.180 87 F N 0.184 119.680 119.950 -0.757 0.000 2.149 87 F HA 0.041 4.570 4.527 0.004 0.000 0.294 87 F C 1.036 176.546 175.800 -0.484 0.000 1.095 87 F CA 1.035 58.561 58.000 -0.790 0.000 1.276 87 F CB -0.673 37.667 39.000 -1.100 0.000 1.023 87 F HN 0.284 nan 8.300 nan 0.000 0.480 88 H N 0.358 119.374 119.070 -0.090 0.000 2.505 88 H HA 0.155 4.716 4.556 0.008 0.000 0.351 88 H C 1.264 176.498 175.328 -0.156 0.000 1.151 88 H CA -0.119 55.869 56.048 -0.099 0.000 1.339 88 H CB 0.703 30.575 29.762 0.183 0.000 1.483 88 H HN 0.045 nan 8.280 nan 0.000 0.558 89 E N 1.202 121.302 120.200 -0.168 0.000 2.107 89 E HA -0.062 4.291 4.350 0.006 0.000 0.191 89 E C -0.039 176.450 176.600 -0.186 0.000 0.982 89 E CA 1.206 57.437 56.400 -0.282 0.000 0.809 89 E CB 0.057 29.442 29.700 -0.524 0.000 0.756 89 E HN 0.775 nan 8.360 nan 0.000 0.459 90 H N -3.104 115.998 119.070 0.055 0.000 2.917 90 H HA 0.639 5.198 4.556 0.005 0.000 0.299 90 H C -1.448 173.810 175.328 -0.116 0.000 1.418 90 H CA -0.771 55.266 56.048 -0.020 0.000 1.138 90 H CB 0.634 30.376 29.762 -0.033 0.000 1.830 90 H HN -0.009 nan 8.280 nan 0.000 0.514 91 A N 0.587 123.365 122.820 -0.070 0.000 2.304 91 A HA 0.589 4.912 4.320 0.006 0.000 0.314 91 A C -0.797 176.718 177.584 -0.115 0.000 1.187 91 A CA -0.687 51.117 52.037 -0.388 0.000 0.810 91 A CB 0.538 18.921 19.000 -1.027 0.000 1.183 91 A HN 0.615 nan 8.150 nan 0.000 0.487 92 E N 1.193 121.399 120.200 0.009 0.000 2.171 92 E HA 0.527 4.880 4.350 0.006 0.000 0.271 92 E C -1.277 175.354 176.600 0.051 0.000 0.916 92 E CA -0.635 55.757 56.400 -0.012 0.000 0.774 92 E CB 2.334 32.009 29.700 -0.043 0.000 1.128 92 E HN 0.375 nan 8.360 nan 0.000 0.403 93 V N 3.893 123.848 119.914 0.068 0.000 2.407 93 V HA 0.329 4.452 4.120 0.006 0.000 0.291 93 V C -0.572 175.672 176.094 0.250 0.000 1.018 93 V CA -0.763 61.635 62.300 0.163 0.000 0.842 93 V CB 1.527 33.446 31.823 0.159 0.000 0.996 93 V HN 0.398 nan 8.190 nan 0.000 0.426 94 V N 6.601 126.667 119.914 0.254 0.000 2.487 94 V HA 0.748 4.871 4.120 0.006 0.000 0.298 94 V C -0.637 175.665 176.094 0.346 0.000 1.028 94 V CA -0.571 61.854 62.300 0.209 0.000 0.860 94 V CB 1.415 33.308 31.823 0.118 0.000 0.991 94 V HN 0.830 nan 8.190 nan 0.000 0.427 95 F N 0.820 120.843 119.950 0.121 0.000 2.678 95 F HA 0.685 5.221 4.527 0.015 0.000 0.308 95 F C -0.387 175.472 175.800 0.098 0.000 1.118 95 F CA -0.903 57.153 58.000 0.093 0.000 0.959 95 F CB 1.052 40.089 39.000 0.061 0.000 1.305 95 F HN 0.255 nan 8.300 nan 0.000 0.443 96 T N 2.412 117.067 114.554 0.169 0.000 2.851 96 T HA 0.658 5.012 4.350 0.006 0.000 0.298 96 T C -0.074 174.713 174.700 0.146 0.000 0.977 96 T CA 0.240 62.389 62.100 0.082 0.000 1.126 96 T CB 0.820 69.735 68.868 0.079 0.000 0.916 96 T HN 0.935 nan 8.240 nan 0.000 0.529 97 A N 3.551 126.375 122.820 0.006 0.000 2.365 97 A HA 0.692 5.015 4.320 0.006 0.000 0.318 97 A C 0.545 178.072 177.584 -0.095 0.000 1.091 97 A CA -0.876 51.077 52.037 -0.141 0.000 0.763 97 A CB 0.590 19.201 19.000 -0.649 0.000 1.248 97 A HN 0.802 nan 8.150 nan 0.000 0.442 98 N N 0.684 119.417 118.700 0.055 0.000 2.782 98 N HA -0.167 4.577 4.740 0.006 0.000 0.251 98 N C 0.250 175.766 175.510 0.010 0.000 1.101 98 N CA 1.327 54.380 53.050 0.005 0.000 0.764 98 N CB -0.822 37.558 38.487 -0.179 0.000 1.122 98 N HN 0.938 nan 8.380 nan 0.000 0.561 99 D N -1.140 119.285 120.400 0.041 0.000 2.355 99 D HA 0.051 4.695 4.640 0.006 0.000 0.218 99 D C 0.373 176.690 176.300 0.028 0.000 1.004 99 D CA 0.413 54.428 54.000 0.025 0.000 0.880 99 D CB -0.032 40.784 40.800 0.027 0.000 0.911 99 D HN 0.119 nan 8.370 nan 0.000 0.528 100 S N -0.330 115.393 115.700 0.038 0.000 2.741 100 S HA 0.565 5.038 4.470 0.006 0.000 0.247 100 S C 0.506 175.119 174.600 0.023 0.000 1.050 100 S CA -0.137 58.079 58.200 0.028 0.000 1.025 100 S CB 0.906 64.124 63.200 0.030 0.000 0.897 100 S HN 0.747 nan 8.310 nan 0.000 0.508 101 G N 2.812 111.625 108.800 0.021 0.000 2.655 101 G HA2 -0.088 3.875 3.960 0.006 0.000 0.680 101 G HA3 -0.088 3.875 3.960 0.006 0.000 0.680 101 G C -3.471 171.444 174.900 0.026 0.000 1.302 101 G CA -1.310 43.801 45.100 0.018 0.000 0.872 101 G HN 0.098 nan 8.290 nan 0.000 0.540 102 P HA 0.399 nan 4.420 nan 0.000 0.271 102 P C -0.114 177.211 177.300 0.042 0.000 1.216 102 P CA 0.239 63.368 63.100 0.048 0.000 0.771 102 P CB 0.658 32.394 31.700 0.060 0.000 0.864 103 R N 2.131 122.672 120.500 0.068 0.000 2.867 103 R HA 0.545 4.888 4.340 0.006 0.000 0.268 103 R C 0.025 176.293 176.300 -0.053 0.000 1.014 103 R CA -1.031 55.014 56.100 -0.093 0.000 0.946 103 R CB 2.279 32.370 30.300 -0.349 0.000 1.208 103 R HN 0.402 nan 8.270 nan 0.000 0.477 104 R N 1.388 121.782 120.500 -0.177 0.000 2.346 104 R HA 0.346 4.689 4.340 0.006 0.000 0.311 104 R C -1.116 175.028 176.300 -0.261 0.000 0.983 104 R CA -0.500 55.568 56.100 -0.053 0.000 0.880 104 R CB 1.061 31.351 30.300 -0.016 0.000 1.100 104 R HN 0.482 nan 8.270 nan 0.000 0.453 105 Y N 0.401 120.751 120.300 0.084 0.000 2.341 105 Y HA 0.272 4.824 4.550 0.002 0.000 0.338 105 Y C 0.197 176.071 175.900 -0.042 0.000 0.965 105 Y CA -0.618 57.488 58.100 0.010 0.000 1.108 105 Y CB 2.429 40.919 38.460 0.051 0.000 1.180 105 Y HN 0.400 nan 8.280 nan 0.000 0.458 106 T N 5.256 119.834 114.554 0.040 0.000 2.770 106 T HA 0.474 4.828 4.350 0.006 0.000 0.283 106 T C -0.461 174.215 174.700 -0.040 0.000 0.988 106 T CA -0.536 61.559 62.100 -0.007 0.000 0.957 106 T CB 0.419 69.276 68.868 -0.019 0.000 0.930 106 T HN 0.254 nan 8.240 nan 0.000 0.443 107 I N 3.401 123.936 120.570 -0.058 0.000 2.312 107 I HA 0.569 4.742 4.170 0.006 0.000 0.290 107 I C 0.463 176.544 176.117 -0.060 0.000 1.008 107 I CA -0.927 60.327 61.300 -0.077 0.000 1.226 107 I CB 0.452 38.409 38.000 -0.072 0.000 1.371 107 I HN 0.660 nan 8.210 nan 0.000 0.468 108 A N 5.574 128.367 122.820 -0.046 0.000 2.340 108 A HA 0.954 5.277 4.320 0.006 0.000 0.331 108 A C -0.446 177.127 177.584 -0.019 0.000 1.140 108 A CA -0.489 51.525 52.037 -0.038 0.000 0.801 108 A CB 1.580 20.564 19.000 -0.027 0.000 1.234 108 A HN 0.818 nan 8.150 nan 0.000 0.469 109 A N 0.964 123.769 122.820 -0.026 0.000 2.486 109 A HA 0.689 5.012 4.320 0.006 0.000 0.300 109 A C -1.565 176.023 177.584 0.007 0.000 1.048 109 A CA -0.404 51.635 52.037 0.003 0.000 0.696 109 A CB 1.378 20.353 19.000 -0.041 0.000 1.278 109 A HN 1.681 nan 8.150 nan 0.000 0.405 110 L N 2.794 124.058 121.223 0.069 0.000 2.342 110 L HA 0.678 5.021 4.340 0.006 0.000 0.276 110 L C -1.398 175.571 176.870 0.166 0.000 0.997 110 L CA -0.214 54.677 54.840 0.085 0.000 0.838 110 L CB 0.918 43.024 42.059 0.080 0.000 1.224 110 L HN 0.619 nan 8.230 nan 0.000 0.416 111 L N 4.180 125.515 121.223 0.187 0.000 2.317 111 L HA 0.720 5.064 4.340 0.006 0.000 0.281 111 L C -0.003 177.201 176.870 0.557 0.000 1.024 111 L CA -0.372 54.689 54.840 0.368 0.000 0.810 111 L CB 1.742 43.967 42.059 0.276 0.000 1.240 111 L HN 0.630 nan 8.230 nan 0.000 0.427 112 S N 1.772 117.791 115.700 0.531 0.000 2.667 112 S HA 0.462 4.935 4.470 0.006 0.000 0.292 112 S C -2.126 172.459 174.600 -0.025 0.000 1.126 112 S CA -0.967 57.413 58.200 0.300 0.000 0.881 112 S CB 2.354 65.653 63.200 0.164 0.000 1.132 112 S HN 0.352 nan 8.310 nan 0.000 0.492 113 P HA 0.012 nan 4.420 nan 0.000 0.218 113 P C 0.012 177.198 177.300 -0.190 0.000 1.149 113 P CA 1.229 63.890 63.100 -0.732 0.000 0.817 113 P CB 0.069 31.442 31.700 -0.544 0.000 0.785 114 Y N -1.947 118.307 120.300 -0.076 0.000 2.660 114 Y HA 0.456 5.008 4.550 0.004 0.000 0.254 114 Y C 0.643 176.637 175.900 0.156 0.000 1.176 114 Y CA -0.072 58.029 58.100 0.002 0.000 1.195 114 Y CB 0.597 38.960 38.460 -0.162 0.000 1.190 114 Y HN -0.185 nan 8.280 nan 0.000 0.535 115 S N -0.053 115.862 115.700 0.358 0.000 2.552 115 S HA 0.644 5.117 4.470 0.006 0.000 0.272 115 S C -1.847 172.907 174.600 0.256 0.000 1.150 115 S CA -0.526 57.820 58.200 0.244 0.000 0.849 115 S CB 0.780 64.049 63.200 0.114 0.000 1.113 115 S HN 0.186 nan 8.310 nan 0.000 0.458 116 Y N 0.024 120.351 120.300 0.045 0.000 2.597 116 Y HA 0.831 5.382 4.550 0.002 0.000 0.340 116 Y C -0.621 175.288 175.900 0.014 0.000 1.097 116 Y CA -0.855 57.266 58.100 0.036 0.000 1.037 116 Y CB 0.986 39.449 38.460 0.004 0.000 1.305 116 Y HN 0.660 nan 8.280 nan 0.000 0.463 117 S N 0.651 116.457 115.700 0.175 0.000 2.566 117 S HA 0.848 5.322 4.470 0.006 0.000 0.298 117 S C -0.949 173.758 174.600 0.179 0.000 1.083 117 S CA -0.596 57.668 58.200 0.107 0.000 0.978 117 S CB 2.031 65.260 63.200 0.049 0.000 1.073 117 S HN 1.063 nan 8.310 nan 0.000 0.491 118 T N 0.530 115.165 114.554 0.134 0.000 2.933 118 T HA 0.703 5.056 4.350 0.006 0.000 0.305 118 T C -1.062 173.669 174.700 0.052 0.000 1.092 118 T CA -0.232 61.930 62.100 0.105 0.000 1.008 118 T CB 1.942 70.896 68.868 0.144 0.000 1.102 118 T HN 0.904 nan 8.240 nan 0.000 0.469 119 T N 1.451 116.018 114.554 0.021 0.000 2.841 119 T HA 0.828 5.181 4.350 0.006 0.000 0.296 119 T C -1.595 173.087 174.700 -0.029 0.000 1.166 119 T CA -0.208 61.892 62.100 0.000 0.000 1.007 119 T CB 1.428 70.297 68.868 0.002 0.000 1.253 119 T HN 0.989 nan 8.240 nan 0.000 0.511 120 A N 1.450 124.246 122.820 -0.040 0.000 2.386 120 A HA 0.793 5.116 4.320 0.006 0.000 0.311 120 A C -1.288 176.269 177.584 -0.046 0.000 1.068 120 A CA -0.534 51.464 52.037 -0.065 0.000 0.743 120 A CB 1.643 20.581 19.000 -0.104 0.000 1.258 120 A HN 0.686 nan 8.150 nan 0.000 0.429 121 V N 2.396 122.280 119.914 -0.050 0.000 2.378 121 V HA 0.487 4.611 4.120 0.006 0.000 0.288 121 V C -0.592 175.446 176.094 -0.093 0.000 1.016 121 V CA -0.458 61.809 62.300 -0.055 0.000 0.840 121 V CB 1.364 33.162 31.823 -0.041 0.000 0.994 121 V HN 0.649 nan 8.190 nan 0.000 0.431 122 V N 4.467 124.306 119.914 -0.125 0.000 2.444 122 V HA 0.718 4.841 4.120 0.006 0.000 0.294 122 V C 0.185 176.162 176.094 -0.194 0.000 1.022 122 V CA -0.328 61.820 62.300 -0.253 0.000 0.850 122 V CB 2.027 33.695 31.823 -0.257 0.000 0.992 122 V HN 1.008 nan 8.190 nan 0.000 0.426 123 T N 0.635 115.059 114.554 -0.217 0.000 2.907 123 T HA 0.525 4.878 4.350 0.006 0.000 0.292 123 T C -0.714 173.908 174.700 -0.130 0.000 1.043 123 T CA -0.822 61.200 62.100 -0.131 0.000 1.003 123 T CB 2.098 70.915 68.868 -0.084 0.000 1.084 123 T HN 0.430 nan 8.240 nan 0.000 0.483 124 N N 3.174 121.825 118.700 -0.081 0.000 2.469 124 N HA 0.442 5.186 4.740 0.006 0.000 0.253 124 N C -1.922 173.568 175.510 -0.034 0.000 0.970 124 N CA -1.450 51.566 53.050 -0.057 0.000 0.940 124 N CB 0.646 39.108 38.487 -0.042 0.000 1.128 124 N HN 0.666 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 63.094 63.100 -0.009 0.000 0.800 125 P CB 0.000 31.703 31.700 0.004 0.000 0.726