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 3cn4_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 0.000 177.304 177.300 0.007 0.000 1.155 11 P CA 0.000 63.153 63.100 0.088 0.000 0.800 11 P CB 0.000 31.876 31.700 0.294 0.000 0.726 12 L N 1.300 122.428 121.223 -0.159 0.000 2.476 12 L HA 0.774 5.114 4.340 0.001 0.000 0.269 12 L C -1.290 175.490 176.870 -0.152 0.000 0.965 12 L CA -0.359 54.358 54.840 -0.205 0.000 0.845 12 L CB 2.236 43.968 42.059 -0.544 0.000 1.259 12 L HN 0.061 nan 8.230 nan 0.000 0.403 13 M N 5.364 124.892 119.600 -0.121 0.000 2.457 13 M HA 0.669 5.150 4.480 0.001 0.000 0.300 13 M C -1.964 174.234 176.300 -0.169 0.000 1.141 13 M CA -0.611 54.569 55.300 -0.200 0.000 0.901 13 M CB 2.287 34.742 32.600 -0.242 0.000 1.687 13 M HN 0.364 nan 8.290 nan 0.000 0.449 14 V N 4.144 123.936 119.914 -0.202 0.000 2.487 14 V HA 0.554 4.675 4.120 0.001 0.000 0.298 14 V C -0.656 175.339 176.094 -0.165 0.000 1.028 14 V CA -0.810 61.401 62.300 -0.149 0.000 0.860 14 V CB 2.027 33.777 31.823 -0.121 0.000 0.991 14 V HN 0.861 nan 8.190 nan 0.000 0.427 15 K N 3.339 123.662 120.400 -0.128 0.000 2.324 15 K HA 0.854 5.174 4.320 0.001 0.000 0.253 15 K C -1.791 174.746 176.600 -0.106 0.000 0.932 15 K CA -0.494 55.724 56.287 -0.114 0.000 0.799 15 K CB 2.223 34.670 32.500 -0.089 0.000 1.154 15 K HN 0.486 nan 8.250 nan 0.000 0.425 16 V N 5.157 124.998 119.914 -0.122 0.000 2.686 16 V HA 0.478 4.599 4.120 0.001 0.000 0.306 16 V C -0.715 175.294 176.094 -0.141 0.000 1.065 16 V CA -0.911 61.299 62.300 -0.151 0.000 0.894 16 V CB 1.623 33.303 31.823 -0.237 0.000 1.004 16 V HN 0.708 nan 8.190 nan 0.000 0.424 17 L N 2.755 123.915 121.223 -0.106 0.000 2.319 17 L HA 0.686 5.026 4.340 0.001 0.000 0.267 17 L C -0.830 176.009 176.870 -0.052 0.000 1.011 17 L CA -0.594 54.208 54.840 -0.063 0.000 0.818 17 L CB 2.222 44.274 42.059 -0.012 0.000 1.316 17 L HN 0.583 nan 8.230 nan 0.000 0.432 18 D N 0.794 121.195 120.400 0.002 0.000 2.381 18 D HA 0.374 5.015 4.640 0.001 0.000 0.235 18 D C 0.285 176.688 176.300 0.171 0.000 1.068 18 D CA -0.362 53.701 54.000 0.105 0.000 0.832 18 D CB 2.276 43.148 40.800 0.120 0.000 1.101 18 D HN 0.600 nan 8.370 nan 0.000 0.515 19 A N 3.274 126.232 122.820 0.229 0.000 2.169 19 A HA 0.046 4.367 4.320 0.001 0.000 0.212 19 A C 1.819 179.514 177.584 0.185 0.000 1.153 19 A CA 0.449 52.595 52.037 0.182 0.000 0.756 19 A CB 0.172 19.275 19.000 0.173 0.000 0.813 19 A HN 0.475 nan 8.150 nan 0.000 0.471 20 V N -0.670 119.403 119.914 0.265 0.000 2.500 20 V HA -0.051 4.069 4.120 0.001 0.000 0.243 20 V C 2.366 178.565 176.094 0.175 0.000 1.039 20 V CA 1.647 64.082 62.300 0.223 0.000 1.053 20 V CB -0.506 31.499 31.823 0.303 0.000 0.695 20 V HN 0.501 nan 8.190 nan 0.000 0.463 21 R N -0.177 120.435 120.500 0.188 0.000 2.290 21 R HA 0.274 4.615 4.340 0.001 0.000 0.197 21 R C 1.331 177.690 176.300 0.098 0.000 0.913 21 R CA 0.624 56.804 56.100 0.132 0.000 1.040 21 R CB 0.426 30.806 30.300 0.134 0.000 0.992 21 R HN 0.543 nan 8.270 nan 0.000 0.500 22 G N 1.925 110.784 108.800 0.099 0.000 2.298 22 G HA2 -0.274 3.687 3.960 0.001 0.000 0.287 22 G HA3 -0.274 3.687 3.960 0.001 0.000 0.287 22 G C -0.235 174.699 174.900 0.057 0.000 1.075 22 G CA 0.534 45.676 45.100 0.070 0.000 0.960 22 G HN 0.432 nan 8.290 nan 0.000 0.502 23 S N -1.637 114.098 115.700 0.059 0.000 2.596 23 S HA 0.877 5.348 4.470 0.001 0.000 0.270 23 S C -3.116 171.499 174.600 0.026 0.000 1.155 23 S CA -1.356 56.870 58.200 0.043 0.000 0.827 23 S CB 2.877 66.109 63.200 0.053 0.000 1.130 23 S HN 0.149 nan 8.310 nan 0.000 0.467 24 P HA 0.341 nan 4.420 nan 0.000 0.267 24 P C -0.871 176.414 177.300 -0.025 0.000 1.200 24 P CA -0.096 62.994 63.100 -0.017 0.000 0.772 24 P CB 0.161 31.855 31.700 -0.012 0.000 0.855 25 A N 4.005 126.757 122.820 -0.112 0.000 2.316 25 A HA 0.415 4.735 4.320 0.001 0.000 0.311 25 A C 0.182 177.684 177.584 -0.136 0.000 1.339 25 A CA -0.504 51.394 52.037 -0.233 0.000 0.960 25 A CB -0.870 17.739 19.000 -0.652 0.000 1.152 25 A HN 0.444 nan 8.150 nan 0.000 0.547 26 I N 1.843 122.439 120.570 0.044 0.000 2.440 26 I HA 0.220 4.390 4.170 0.001 0.000 0.294 26 I C 0.818 176.980 176.117 0.075 0.000 0.995 26 I CA -0.433 60.888 61.300 0.036 0.000 1.306 26 I CB 0.958 38.983 38.000 0.041 0.000 1.407 26 I HN 0.784 nan 8.210 nan 0.000 0.501 27 N N 2.922 121.634 118.700 0.021 0.000 2.758 27 N HA -0.149 4.592 4.740 0.001 0.000 0.248 27 N C -1.035 174.502 175.510 0.045 0.000 1.076 27 N CA 0.293 53.358 53.050 0.025 0.000 0.696 27 N CB -0.729 37.776 38.487 0.031 0.000 0.979 27 N HN 0.330 nan 8.380 nan 0.000 0.550 28 V N 0.494 120.397 119.914 -0.018 0.000 2.461 28 V HA 0.656 4.777 4.120 0.001 0.000 0.275 28 V C 1.073 177.135 176.094 -0.055 0.000 1.047 28 V CA -0.344 61.922 62.300 -0.056 0.000 0.955 28 V CB 1.144 32.831 31.823 -0.228 0.000 0.988 28 V HN 0.436 nan 8.190 nan 0.000 0.471 29 A N 5.405 128.216 122.820 -0.014 0.000 2.401 29 A HA 0.665 4.986 4.320 0.001 0.000 0.259 29 A C -0.400 177.166 177.584 -0.029 0.000 1.103 29 A CA -0.241 51.779 52.037 -0.029 0.000 0.789 29 A CB 0.572 19.604 19.000 0.054 0.000 1.035 29 A HN 0.714 nan 8.150 nan 0.000 0.491 30 V N 4.383 124.219 119.914 -0.129 0.000 2.577 30 V HA 0.377 4.498 4.120 0.001 0.000 0.303 30 V C -0.644 175.301 176.094 -0.248 0.000 1.042 30 V CA -0.564 61.674 62.300 -0.103 0.000 0.872 30 V CB 1.629 33.383 31.823 -0.114 0.000 0.998 30 V HN 0.963 nan 8.190 nan 0.000 0.423 31 H N 2.983 121.989 119.070 -0.108 0.000 2.547 31 H HA 0.612 5.169 4.556 0.002 0.000 0.342 31 H C -1.117 174.034 175.328 -0.296 0.000 1.048 31 H CA -0.528 55.382 56.048 -0.230 0.000 1.204 31 H CB 2.559 32.195 29.762 -0.209 0.000 1.493 31 H HN 0.411 nan 8.280 nan 0.000 0.511 32 V N 4.848 124.594 119.914 -0.281 0.000 2.435 32 V HA 0.322 4.442 4.120 0.001 0.000 0.290 32 V C -0.455 175.447 176.094 -0.320 0.000 1.030 32 V CA -0.574 61.653 62.300 -0.121 0.000 0.881 32 V CB 0.850 32.732 31.823 0.098 0.000 0.983 32 V HN 0.470 nan 8.190 nan 0.000 0.445 33 F N 2.820 122.839 119.950 0.115 0.000 2.579 33 F HA 0.759 5.286 4.527 0.001 0.000 0.324 33 F C 0.196 176.105 175.800 0.183 0.000 1.058 33 F CA -0.871 57.232 58.000 0.171 0.000 0.944 33 F CB 1.844 40.873 39.000 0.048 0.000 1.245 33 F HN 0.319 nan 8.300 nan 0.000 0.477 34 R N 1.696 122.421 120.500 0.375 0.000 2.575 34 R HA 0.340 4.680 4.340 0.001 0.000 0.293 34 R C -1.071 175.249 176.300 0.034 0.000 0.983 34 R CA -0.840 55.216 56.100 -0.074 0.000 0.887 34 R CB 1.658 31.706 30.300 -0.420 0.000 1.184 34 R HN 0.683 nan 8.270 nan 0.000 0.445 35 K N 2.579 122.850 120.400 -0.215 0.000 2.379 35 K HA 0.236 4.557 4.320 0.001 0.000 0.284 35 K C -0.491 175.931 176.600 -0.296 0.000 1.044 35 K CA 0.053 56.045 56.287 -0.492 0.000 0.974 35 K CB 1.144 33.183 32.500 -0.769 0.000 0.962 35 K HN 0.673 nan 8.250 nan 0.000 0.474 36 A N 2.884 125.563 122.820 -0.234 0.000 2.242 36 A HA 0.469 4.790 4.320 0.001 0.000 0.304 36 A C 1.066 178.558 177.584 -0.154 0.000 1.100 36 A CA 0.301 52.254 52.037 -0.140 0.000 0.860 36 A CB 0.654 19.607 19.000 -0.078 0.000 1.168 36 A HN 0.864 nan 8.150 nan 0.000 0.503 37 A N -0.076 122.683 122.820 -0.103 0.000 1.978 37 A HA -0.136 4.184 4.320 0.001 0.000 0.220 37 A C 1.277 178.803 177.584 -0.097 0.000 1.170 37 A CA 2.139 54.120 52.037 -0.092 0.000 0.636 37 A CB -0.654 18.309 19.000 -0.061 0.000 0.810 37 A HN 0.861 nan 8.150 nan 0.000 0.448 38 D N -2.044 118.298 120.400 -0.096 0.000 2.325 38 D HA 0.070 4.711 4.640 0.001 0.000 0.225 38 D C -0.266 175.956 176.300 -0.130 0.000 1.096 38 D CA 0.566 54.511 54.000 -0.093 0.000 0.844 38 D CB -0.274 40.486 40.800 -0.067 0.000 0.925 38 D HN 0.323 nan 8.370 nan 0.000 0.513 39 D N -0.420 119.867 120.400 -0.187 0.000 3.070 39 D HA -0.148 4.493 4.640 0.001 0.000 0.210 39 D C -0.037 176.051 176.300 -0.353 0.000 1.103 39 D CA 1.413 55.249 54.000 -0.273 0.000 0.980 39 D CB -1.966 38.707 40.800 -0.211 0.000 1.100 39 D HN 0.584 nan 8.370 nan 0.000 0.423 40 T N -3.063 111.328 114.554 -0.270 0.000 2.918 40 T HA 0.472 4.823 4.350 0.001 0.000 0.283 40 T C 0.179 174.708 174.700 -0.285 0.000 1.001 40 T CA -0.633 61.326 62.100 -0.234 0.000 1.041 40 T CB 1.113 69.933 68.868 -0.081 0.000 1.028 40 T HN 0.159 nan 8.240 nan 0.000 0.511 41 W N 1.525 122.790 121.300 -0.059 0.000 2.387 41 W HA 0.361 5.023 4.660 0.003 0.000 0.310 41 W C 0.521 177.102 176.519 0.102 0.000 1.181 41 W CA -0.718 56.608 57.345 -0.032 0.000 1.333 41 W CB 0.417 29.752 29.460 -0.208 0.000 1.286 41 W HN 0.628 nan 8.180 nan 0.000 0.455 42 E N 4.956 125.388 120.200 0.387 0.000 2.249 42 E HA 0.201 4.552 4.350 0.001 0.000 0.280 42 E C -2.117 174.753 176.600 0.451 0.000 1.016 42 E CA -2.038 54.559 56.400 0.328 0.000 0.830 42 E CB 0.852 30.670 29.700 0.197 0.000 1.081 42 E HN -0.032 nan 8.360 nan 0.000 0.395 43 P HA -0.069 nan 4.420 nan 0.000 0.265 43 P C -0.707 176.678 177.300 0.141 0.000 1.193 43 P CA 0.415 63.601 63.100 0.143 0.000 0.765 43 P CB 0.318 32.073 31.700 0.092 0.000 0.823 44 F N 3.044 122.938 119.950 -0.094 0.000 2.549 44 F HA 0.583 5.109 4.527 -0.002 0.000 0.275 44 F C 0.140 175.911 175.800 -0.048 0.000 0.990 44 F CA 0.552 58.551 58.000 -0.000 0.000 1.274 44 F CB 0.441 39.516 39.000 0.124 0.000 1.064 44 F HN 0.405 nan 8.300 nan 0.000 0.715 45 A N -0.310 122.442 122.820 -0.114 0.000 2.597 45 A HA 0.651 4.972 4.320 0.001 0.000 0.292 45 A C -1.144 176.320 177.584 -0.200 0.000 1.057 45 A CA 0.056 51.972 52.037 -0.201 0.000 0.674 45 A CB 0.614 19.508 19.000 -0.175 0.000 1.278 45 A HN 0.501 nan 8.150 nan 0.000 0.416 46 S N -0.657 114.906 115.700 -0.228 0.000 2.596 46 S HA 0.982 5.453 4.470 0.001 0.000 0.270 46 S C -0.182 174.264 174.600 -0.257 0.000 1.155 46 S CA -0.008 57.997 58.200 -0.326 0.000 0.827 46 S CB 1.260 64.145 63.200 -0.525 0.000 1.130 46 S HN 2.668 nan 8.310 nan 0.000 0.467 47 G N 0.244 108.881 108.800 -0.272 0.000 2.428 47 G HA2 0.656 4.616 3.960 0.001 0.000 0.304 47 G HA3 0.656 4.616 3.960 0.001 0.000 0.304 47 G C -2.191 172.609 174.900 -0.165 0.000 1.303 47 G CA -0.595 44.395 45.100 -0.183 0.000 0.825 47 G HN 1.092 nan 8.290 nan 0.000 0.484 48 K N -1.353 118.980 120.400 -0.111 0.000 2.512 48 K HA 0.743 5.064 4.320 0.001 0.000 0.263 48 K C -0.192 176.364 176.600 -0.072 0.000 0.966 48 K CA -0.598 55.634 56.287 -0.090 0.000 0.851 48 K CB 1.786 34.248 32.500 -0.064 0.000 1.395 48 K HN 0.823 nan 8.250 nan 0.000 0.440 49 T N -0.662 113.846 114.554 -0.075 0.000 2.918 49 T HA 0.172 4.522 4.350 0.001 0.000 0.302 49 T C 0.683 175.361 174.700 -0.037 0.000 1.045 49 T CA -0.332 61.727 62.100 -0.069 0.000 1.114 49 T CB 0.827 69.637 68.868 -0.097 0.000 0.965 49 T HN 0.725 nan 8.240 nan 0.000 0.540 50 S N 1.644 117.333 115.700 -0.018 0.000 2.646 50 S HA 0.248 4.718 4.470 0.001 0.000 0.273 50 S C 1.157 175.756 174.600 -0.002 0.000 1.168 50 S CA -0.836 57.363 58.200 -0.001 0.000 1.013 50 S CB 0.374 63.587 63.200 0.021 0.000 1.098 50 S HN 0.733 nan 8.310 nan 0.000 0.544 51 E N 0.880 121.082 120.200 0.004 0.000 2.265 51 E HA -0.085 4.266 4.350 0.001 0.000 0.196 51 E C 2.054 178.657 176.600 0.005 0.000 0.996 51 E CA 1.354 57.757 56.400 0.005 0.000 0.832 51 E CB -0.540 29.163 29.700 0.005 0.000 0.756 51 E HN 0.762 nan 8.360 nan 0.000 0.491 52 S N -0.874 114.831 115.700 0.009 0.000 2.593 52 S HA 0.188 4.659 4.470 0.001 0.000 0.217 52 S C 1.582 176.180 174.600 -0.004 0.000 0.966 52 S CA 0.591 58.797 58.200 0.011 0.000 0.914 52 S CB 0.212 63.430 63.200 0.030 0.000 0.776 52 S HN 0.280 nan 8.310 nan 0.000 0.523 53 G N 0.598 109.385 108.800 -0.021 0.000 2.162 53 G HA2 -0.239 3.722 3.960 0.001 0.000 0.260 53 G HA3 -0.239 3.722 3.960 0.001 0.000 0.260 53 G C -0.291 174.567 174.900 -0.069 0.000 0.976 53 G CA 0.296 45.362 45.100 -0.057 0.000 0.655 53 G HN 0.631 nan 8.290 nan 0.000 0.533 54 E N -0.769 119.406 120.200 -0.041 0.000 2.202 54 E HA 0.659 5.009 4.350 0.001 0.000 0.272 54 E C -0.812 175.732 176.600 -0.094 0.000 0.951 54 E CA -1.052 55.294 56.400 -0.089 0.000 0.813 54 E CB 2.223 31.910 29.700 -0.021 0.000 1.151 54 E HN 0.194 nan 8.360 nan 0.000 0.398 55 L N 3.374 124.468 121.223 -0.215 0.000 2.342 55 L HA 0.308 4.648 4.340 0.001 0.000 0.276 55 L C -1.290 175.411 176.870 -0.282 0.000 0.997 55 L CA -0.346 54.395 54.840 -0.164 0.000 0.838 55 L CB 0.669 42.642 42.059 -0.144 0.000 1.224 55 L HN 0.550 nan 8.230 nan 0.000 0.416 56 H N 3.347 122.380 119.070 -0.062 0.000 2.616 56 H HA 0.570 5.116 4.556 -0.016 0.000 0.353 56 H C 0.707 175.996 175.328 -0.065 0.000 1.170 56 H CA -0.026 55.987 56.048 -0.059 0.000 1.212 56 H CB 2.052 31.786 29.762 -0.047 0.000 1.653 56 H HN 0.808 nan 8.280 nan 0.000 0.537 57 G N 1.285 110.122 108.800 0.062 0.000 2.143 57 G HA2 -0.260 3.700 3.960 0.001 0.000 0.248 57 G HA3 -0.260 3.700 3.960 0.001 0.000 0.248 57 G C 1.097 175.968 174.900 -0.047 0.000 0.991 57 G CA 0.487 45.589 45.100 0.005 0.000 0.689 57 G HN 0.556 nan 8.290 nan 0.000 0.522 58 L N -0.994 120.183 121.223 -0.076 0.000 2.046 58 L HA 0.142 4.482 4.340 0.001 0.000 0.208 58 L C 1.784 178.585 176.870 -0.115 0.000 1.077 58 L CA 2.128 56.905 54.840 -0.105 0.000 0.747 58 L CB -0.135 41.856 42.059 -0.113 0.000 0.896 58 L HN 0.489 nan 8.230 nan 0.000 0.432 59 T N -2.459 112.037 114.554 -0.098 0.000 2.671 59 T HA 0.436 4.786 4.350 0.001 0.000 0.300 59 T C -0.943 173.747 174.700 -0.018 0.000 1.238 59 T CA -0.170 61.889 62.100 -0.068 0.000 1.020 59 T CB 1.683 70.564 68.868 0.022 0.000 1.503 59 T HN 0.174 nan 8.240 nan 0.000 0.497 60 T N -0.926 113.659 114.554 0.052 0.000 2.916 60 T HA 0.548 4.899 4.350 0.001 0.000 0.292 60 T C 0.881 175.679 174.700 0.163 0.000 1.064 60 T CA -0.657 61.489 62.100 0.077 0.000 1.011 60 T CB 1.689 70.591 68.868 0.056 0.000 1.152 60 T HN 0.634 nan 8.240 nan 0.000 0.510 61 E N 0.508 120.795 120.200 0.144 0.000 2.070 61 E HA -0.217 4.134 4.350 0.001 0.000 0.197 61 E C 1.876 178.583 176.600 0.179 0.000 1.004 61 E CA 1.774 58.280 56.400 0.177 0.000 0.805 61 E CB -0.015 29.756 29.700 0.118 0.000 0.744 61 E HN 0.755 nan 8.360 nan 0.000 0.451 62 E N 0.296 120.577 120.200 0.134 0.000 2.051 62 E HA -0.216 4.135 4.350 0.001 0.000 0.192 62 E C 2.120 178.817 176.600 0.161 0.000 0.991 62 E CA 0.954 57.425 56.400 0.119 0.000 0.799 62 E CB -0.009 29.740 29.700 0.081 0.000 0.748 62 E HN 0.263 nan 8.360 nan 0.000 0.449 63 E N -0.022 120.297 120.200 0.198 0.000 2.216 63 E HA -0.122 4.229 4.350 0.001 0.000 0.192 63 E C 0.260 177.163 176.600 0.505 0.000 0.988 63 E CA 0.042 56.603 56.400 0.268 0.000 0.834 63 E CB 0.112 29.910 29.700 0.164 0.000 0.772 63 E HN 0.024 nan 8.360 nan 0.000 0.479 64 F N 3.452 123.573 119.950 0.286 0.000 2.626 64 F HA 0.153 4.682 4.527 0.003 0.000 0.353 64 F C 0.030 175.920 175.800 0.151 0.000 1.230 64 F CA -1.201 56.940 58.000 0.235 0.000 1.298 64 F CB -0.438 38.633 39.000 0.118 0.000 1.670 64 F HN -0.202 nan 8.300 nan 0.000 0.633 65 V N 0.656 120.654 119.914 0.140 0.000 3.441 65 V HA 0.302 4.423 4.120 0.001 0.000 0.300 65 V C 0.800 176.843 176.094 -0.085 0.000 1.062 65 V CA -1.084 61.227 62.300 0.019 0.000 1.064 65 V CB 0.539 32.411 31.823 0.081 0.000 1.197 65 V HN 0.441 nan 8.190 nan 0.000 0.451 66 E N 0.656 120.816 120.200 -0.066 0.000 2.467 66 E HA 0.410 4.761 4.350 0.001 0.000 0.264 66 E C 0.083 176.648 176.600 -0.058 0.000 1.020 66 E CA 1.319 57.681 56.400 -0.063 0.000 0.945 66 E CB 0.517 30.193 29.700 -0.041 0.000 0.942 66 E HN 1.303 nan 8.360 nan 0.000 0.449 67 G N 2.642 111.399 108.800 -0.070 0.000 2.315 67 G HA2 0.218 4.179 3.960 0.001 0.000 0.294 67 G HA3 0.218 4.179 3.960 0.001 0.000 0.294 67 G C -1.221 173.520 174.900 -0.265 0.000 1.300 67 G CA -0.749 44.204 45.100 -0.246 0.000 0.843 67 G HN 0.464 nan 8.290 nan 0.000 0.527 68 I N 1.012 121.356 120.570 -0.378 0.000 2.312 68 I HA 0.422 4.592 4.170 0.001 0.000 0.290 68 I C -0.878 175.041 176.117 -0.330 0.000 1.008 68 I CA -0.569 60.586 61.300 -0.242 0.000 1.226 68 I CB 1.061 38.982 38.000 -0.132 0.000 1.371 68 I HN 0.363 nan 8.210 nan 0.000 0.468 69 Y N 5.026 125.127 120.300 -0.332 0.000 2.446 69 Y HA 0.472 5.026 4.550 0.005 0.000 0.338 69 Y C 0.090 175.785 175.900 -0.343 0.000 1.055 69 Y CA -0.775 57.103 58.100 -0.369 0.000 1.101 69 Y CB 1.823 39.843 38.460 -0.734 0.000 1.221 69 Y HN 0.396 nan 8.280 nan 0.000 0.460 70 K N 1.996 122.329 120.400 -0.111 0.000 2.450 70 K HA 0.642 4.962 4.320 0.001 0.000 0.257 70 K C -2.018 174.576 176.600 -0.010 0.000 0.953 70 K CA -0.551 55.582 56.287 -0.256 0.000 0.844 70 K CB 1.124 33.056 32.500 -0.947 0.000 1.103 70 K HN 0.525 nan 8.250 nan 0.000 0.429 71 V N 4.569 124.524 119.914 0.069 0.000 2.333 71 V HA 0.201 4.322 4.120 0.001 0.000 0.274 71 V C -0.242 175.870 176.094 0.029 0.000 1.028 71 V CA -0.586 61.766 62.300 0.088 0.000 0.851 71 V CB 1.025 32.936 31.823 0.148 0.000 1.000 71 V HN 0.798 nan 8.190 nan 0.000 0.456 72 E N 5.919 126.139 120.200 0.032 0.000 2.109 72 E HA 0.478 4.828 4.350 0.001 0.000 0.278 72 E C -1.101 175.494 176.600 -0.008 0.000 0.954 72 E CA -0.596 55.779 56.400 -0.041 0.000 0.779 72 E CB 1.118 30.774 29.700 -0.073 0.000 1.093 72 E HN 0.656 nan 8.360 nan 0.000 0.401 73 I N 4.206 124.752 120.570 -0.041 0.000 2.312 73 I HA 0.135 4.306 4.170 0.001 0.000 0.290 73 I C -0.433 175.682 176.117 -0.004 0.000 1.008 73 I CA -0.757 60.513 61.300 -0.050 0.000 1.226 73 I CB 1.329 39.258 38.000 -0.117 0.000 1.371 73 I HN 0.419 nan 8.210 nan 0.000 0.468 74 D N 5.231 125.653 120.400 0.036 0.000 2.619 74 D HA 0.029 4.669 4.640 0.001 0.000 0.224 74 D C 1.635 177.984 176.300 0.083 0.000 1.133 74 D CA 0.079 54.137 54.000 0.096 0.000 1.017 74 D CB 0.664 41.537 40.800 0.122 0.000 1.077 74 D HN 0.628 nan 8.370 nan 0.000 0.503 75 T N -1.500 113.103 114.554 0.081 0.000 2.821 75 T HA -0.195 4.156 4.350 0.001 0.000 0.267 75 T C 1.756 176.623 174.700 0.278 0.000 1.046 75 T CA 0.752 62.921 62.100 0.116 0.000 1.139 75 T CB 0.201 69.157 68.868 0.147 0.000 0.871 75 T HN 0.205 nan 8.240 nan 0.000 0.454 76 K N 0.996 121.542 120.400 0.245 0.000 2.025 76 K HA -0.052 4.269 4.320 0.001 0.000 0.207 76 K C 2.580 179.298 176.600 0.197 0.000 1.049 76 K CA 1.422 57.855 56.287 0.242 0.000 0.933 76 K CB -0.361 32.215 32.500 0.126 0.000 0.714 76 K HN 0.325 nan 8.250 nan 0.000 0.438 77 S N 0.089 115.876 115.700 0.144 0.000 2.383 77 S HA -0.190 4.280 4.470 0.001 0.000 0.229 77 S C 1.570 176.225 174.600 0.092 0.000 1.030 77 S CA 1.392 59.655 58.200 0.105 0.000 1.002 77 S CB -0.483 62.772 63.200 0.092 0.000 0.829 77 S HN 0.458 nan 8.310 nan 0.000 0.467 78 Y N 0.737 121.002 120.300 -0.059 0.000 2.114 78 Y HA -0.192 4.363 4.550 0.009 0.000 0.284 78 Y C 1.881 177.679 175.900 -0.169 0.000 1.143 78 Y CA 1.419 59.406 58.100 -0.189 0.000 1.135 78 Y CB -0.597 37.638 38.460 -0.375 0.000 0.980 78 Y HN 0.271 nan 8.280 nan 0.000 0.499 79 W N 0.893 122.195 121.300 0.003 0.000 2.381 79 W HA -0.132 4.530 4.660 0.003 0.000 0.301 79 W C 2.292 178.748 176.519 -0.104 0.000 1.205 79 W CA 0.885 58.172 57.345 -0.096 0.000 1.285 79 W CB -0.133 29.362 29.460 0.057 0.000 1.133 79 W HN -0.155 nan 8.180 nan 0.000 0.521 80 K N 0.277 120.776 120.400 0.165 0.000 2.097 80 K HA -0.067 4.253 4.320 0.001 0.000 0.206 80 K C 2.058 178.670 176.600 0.020 0.000 1.049 80 K CA 1.402 57.741 56.287 0.087 0.000 0.933 80 K CB -1.085 31.459 32.500 0.074 0.000 0.717 80 K HN 0.169 nan 8.250 nan 0.000 0.442 81 A N 0.849 123.649 122.820 -0.033 0.000 2.067 81 A HA -0.056 4.265 4.320 0.001 0.000 0.219 81 A C 1.963 179.489 177.584 -0.097 0.000 1.158 81 A CA 0.939 52.936 52.037 -0.067 0.000 0.661 81 A CB -0.398 18.552 19.000 -0.083 0.000 0.801 81 A HN 0.202 nan 8.150 nan 0.000 0.452 82 L N -1.365 119.778 121.223 -0.133 0.000 2.592 82 L HA 0.237 4.578 4.340 0.001 0.000 0.227 82 L C 1.536 178.410 176.870 0.006 0.000 1.127 82 L CA 0.478 55.263 54.840 -0.092 0.000 0.884 82 L CB -0.052 41.916 42.059 -0.152 0.000 1.065 82 L HN 0.533 nan 8.230 nan 0.000 0.457 83 G N 0.871 109.685 108.800 0.023 0.000 2.136 83 G HA2 -0.257 3.703 3.960 0.001 0.000 0.242 83 G HA3 -0.257 3.703 3.960 0.001 0.000 0.242 83 G C 0.125 175.063 174.900 0.062 0.000 0.989 83 G CA -0.156 44.967 45.100 0.038 0.000 0.682 83 G HN 0.285 nan 8.290 nan 0.000 0.522 84 I N 0.687 121.320 120.570 0.105 0.000 2.493 84 I HA 0.465 4.636 4.170 0.001 0.000 0.298 84 I C 0.431 176.598 176.117 0.084 0.000 0.998 84 I CA -0.717 60.644 61.300 0.102 0.000 1.137 84 I CB 2.023 40.127 38.000 0.174 0.000 1.310 84 I HN 0.102 nan 8.210 nan 0.000 0.445 85 S N 7.559 123.279 115.700 0.032 0.000 2.409 85 S HA 0.410 4.880 4.470 0.001 0.000 0.308 85 S C -2.008 172.544 174.600 -0.080 0.000 1.080 85 S CA -1.192 57.011 58.200 0.005 0.000 1.081 85 S CB 0.065 63.274 63.200 0.014 0.000 1.009 85 S HN 0.408 nan 8.310 nan 0.000 0.502 86 P HA 0.332 nan 4.420 nan 0.000 0.287 86 P C 0.393 177.481 177.300 -0.353 0.000 1.296 86 P CA -0.724 62.194 63.100 -0.304 0.000 0.811 86 P CB 0.712 32.316 31.700 -0.160 0.000 1.211 87 F N -0.036 119.485 119.950 -0.714 0.000 2.147 87 F HA 0.081 4.608 4.527 -0.001 0.000 0.291 87 F C 1.073 176.612 175.800 -0.435 0.000 1.093 87 F CA 0.939 58.500 58.000 -0.731 0.000 1.263 87 F CB -0.645 37.726 39.000 -1.048 0.000 1.036 87 F HN 0.272 nan 8.300 nan 0.000 0.481 88 H N 0.319 119.351 119.070 -0.063 0.000 2.505 88 H HA 0.163 4.721 4.556 0.003 0.000 0.351 88 H C 1.194 176.445 175.328 -0.129 0.000 1.151 88 H CA -0.117 55.888 56.048 -0.072 0.000 1.339 88 H CB 0.718 30.596 29.762 0.192 0.000 1.483 88 H HN 0.054 nan 8.280 nan 0.000 0.558 89 E N 1.041 121.168 120.200 -0.122 0.000 2.076 89 E HA -0.039 4.311 4.350 0.001 0.000 0.190 89 E C -0.042 176.488 176.600 -0.117 0.000 0.979 89 E CA 1.103 57.384 56.400 -0.199 0.000 0.807 89 E CB 0.117 29.584 29.700 -0.389 0.000 0.761 89 E HN 0.770 nan 8.360 nan 0.000 0.454 90 H N -2.814 116.287 119.070 0.051 0.000 2.917 90 H HA 0.668 5.224 4.556 -0.000 0.000 0.299 90 H C -1.402 173.832 175.328 -0.157 0.000 1.418 90 H CA -0.790 55.239 56.048 -0.033 0.000 1.138 90 H CB 0.758 30.500 29.762 -0.033 0.000 1.830 90 H HN -0.001 nan 8.280 nan 0.000 0.514 91 A N 0.454 123.209 122.820 -0.108 0.000 2.331 91 A HA 0.599 4.920 4.320 0.001 0.000 0.320 91 A C -0.819 176.711 177.584 -0.090 0.000 1.138 91 A CA -0.746 51.031 52.037 -0.434 0.000 0.790 91 A CB 0.705 19.082 19.000 -1.038 0.000 1.206 91 A HN 0.642 nan 8.150 nan 0.000 0.470 92 E N 0.891 121.107 120.200 0.028 0.000 2.183 92 E HA 0.563 4.913 4.350 0.001 0.000 0.271 92 E C -1.341 175.303 176.600 0.073 0.000 0.919 92 E CA -0.755 55.664 56.400 0.032 0.000 0.781 92 E CB 2.434 32.159 29.700 0.043 0.000 1.140 92 E HN 0.348 nan 8.360 nan 0.000 0.402 93 V N 3.217 123.179 119.914 0.080 0.000 2.443 93 V HA 0.307 4.428 4.120 0.001 0.000 0.293 93 V C -0.679 175.564 176.094 0.249 0.000 1.021 93 V CA -0.804 61.595 62.300 0.165 0.000 0.848 93 V CB 1.664 33.581 31.823 0.157 0.000 0.998 93 V HN 0.406 nan 8.190 nan 0.000 0.424 94 V N 6.597 126.664 119.914 0.256 0.000 2.487 94 V HA 0.746 4.867 4.120 0.001 0.000 0.298 94 V C -0.626 175.680 176.094 0.354 0.000 1.028 94 V CA -0.533 61.898 62.300 0.218 0.000 0.860 94 V CB 1.300 33.215 31.823 0.154 0.000 0.991 94 V HN 0.829 nan 8.190 nan 0.000 0.427 95 F N 0.975 120.998 119.950 0.121 0.000 2.678 95 F HA 0.701 5.234 4.527 0.009 0.000 0.308 95 F C -0.365 175.497 175.800 0.104 0.000 1.118 95 F CA -0.898 57.159 58.000 0.095 0.000 0.959 95 F CB 1.112 40.148 39.000 0.060 0.000 1.305 95 F HN 0.240 nan 8.300 nan 0.000 0.443 96 T N 2.324 116.995 114.554 0.195 0.000 2.832 96 T HA 0.669 5.019 4.350 0.001 0.000 0.296 96 T C -0.084 174.727 174.700 0.184 0.000 0.968 96 T CA 0.172 62.330 62.100 0.097 0.000 1.107 96 T CB 0.935 69.855 68.868 0.087 0.000 0.916 96 T HN 0.931 nan 8.240 nan 0.000 0.517 97 A N 3.398 126.246 122.820 0.047 0.000 2.374 97 A HA 0.688 5.009 4.320 0.001 0.000 0.317 97 A C 0.555 178.117 177.584 -0.037 0.000 1.094 97 A CA -0.875 51.133 52.037 -0.048 0.000 0.765 97 A CB 0.550 19.231 19.000 -0.532 0.000 1.268 97 A HN 0.822 nan 8.150 nan 0.000 0.438 98 N N 0.656 119.417 118.700 0.100 0.000 2.782 98 N HA -0.173 4.568 4.740 0.001 0.000 0.251 98 N C 0.267 175.794 175.510 0.028 0.000 1.101 98 N CA 1.322 54.394 53.050 0.036 0.000 0.764 98 N CB -0.874 37.531 38.487 -0.137 0.000 1.122 98 N HN 0.925 nan 8.380 nan 0.000 0.561 99 D N -0.985 119.448 120.400 0.056 0.000 2.347 99 D HA 0.022 4.663 4.640 0.001 0.000 0.215 99 D C 0.436 176.756 176.300 0.033 0.000 0.976 99 D CA 0.486 54.507 54.000 0.034 0.000 0.884 99 D CB -0.142 40.681 40.800 0.038 0.000 0.915 99 D HN 0.140 nan 8.370 nan 0.000 0.526 100 S N -0.097 115.629 115.700 0.044 0.000 2.562 100 S HA 0.557 5.028 4.470 0.001 0.000 0.246 100 S C 0.620 175.236 174.600 0.027 0.000 1.056 100 S CA -0.127 58.092 58.200 0.031 0.000 1.042 100 S CB 0.664 63.884 63.200 0.032 0.000 0.822 100 S HN 0.738 nan 8.310 nan 0.000 0.465 101 G N 2.673 111.489 108.800 0.027 0.000 2.661 101 G HA2 -0.092 3.869 3.960 0.001 0.000 0.685 101 G HA3 -0.092 3.869 3.960 0.001 0.000 0.685 101 G C -3.481 171.440 174.900 0.036 0.000 1.298 101 G CA -1.384 43.731 45.100 0.025 0.000 0.855 101 G HN 0.119 nan 8.290 nan 0.000 0.560 102 P HA 0.392 nan 4.420 nan 0.000 0.267 102 P C -0.190 177.142 177.300 0.055 0.000 1.205 102 P CA 0.157 63.295 63.100 0.063 0.000 0.765 102 P CB 0.653 32.395 31.700 0.070 0.000 0.828 103 R N 2.641 123.194 120.500 0.088 0.000 2.867 103 R HA 0.509 4.850 4.340 0.001 0.000 0.268 103 R C 0.194 176.465 176.300 -0.049 0.000 1.014 103 R CA -0.970 55.082 56.100 -0.081 0.000 0.946 103 R CB 1.854 31.955 30.300 -0.333 0.000 1.208 103 R HN 0.463 nan 8.270 nan 0.000 0.477 104 R N 1.182 121.569 120.500 -0.188 0.000 2.346 104 R HA 0.429 4.770 4.340 0.001 0.000 0.311 104 R C -0.828 175.295 176.300 -0.295 0.000 0.983 104 R CA -0.490 55.560 56.100 -0.083 0.000 0.880 104 R CB 1.063 31.342 30.300 -0.036 0.000 1.100 104 R HN 0.450 nan 8.270 nan 0.000 0.453 105 Y N 0.199 120.523 120.300 0.040 0.000 2.376 105 Y HA 0.288 4.836 4.550 -0.003 0.000 0.340 105 Y C 0.158 176.010 175.900 -0.079 0.000 0.965 105 Y CA -0.679 57.405 58.100 -0.025 0.000 1.078 105 Y CB 2.499 40.960 38.460 0.001 0.000 1.193 105 Y HN 0.406 nan 8.280 nan 0.000 0.452 106 T N 5.208 119.773 114.554 0.019 0.000 2.770 106 T HA 0.489 4.839 4.350 0.001 0.000 0.283 106 T C -0.540 174.129 174.700 -0.053 0.000 0.988 106 T CA -0.523 61.557 62.100 -0.032 0.000 0.957 106 T CB 0.428 69.268 68.868 -0.048 0.000 0.930 106 T HN 0.253 nan 8.240 nan 0.000 0.443 107 I N 3.409 123.937 120.570 -0.071 0.000 2.312 107 I HA 0.566 4.737 4.170 0.001 0.000 0.290 107 I C 0.412 176.489 176.117 -0.067 0.000 1.008 107 I CA -0.993 60.258 61.300 -0.081 0.000 1.226 107 I CB 0.492 38.446 38.000 -0.076 0.000 1.371 107 I HN 0.656 nan 8.210 nan 0.000 0.468 108 A N 5.567 128.357 122.820 -0.051 0.000 2.337 108 A HA 0.945 5.266 4.320 0.001 0.000 0.329 108 A C -0.398 177.174 177.584 -0.021 0.000 1.146 108 A CA -0.476 51.536 52.037 -0.042 0.000 0.800 108 A CB 1.498 20.478 19.000 -0.032 0.000 1.220 108 A HN 0.811 nan 8.150 nan 0.000 0.472 109 A N 1.168 123.972 122.820 -0.028 0.000 2.475 109 A HA 0.722 5.042 4.320 0.001 0.000 0.301 109 A C -1.500 176.089 177.584 0.007 0.000 1.059 109 A CA -0.432 51.607 52.037 0.003 0.000 0.710 109 A CB 1.385 20.363 19.000 -0.037 0.000 1.288 109 A HN 1.631 nan 8.150 nan 0.000 0.408 110 L N 2.408 123.671 121.223 0.067 0.000 2.349 110 L HA 0.711 5.052 4.340 0.001 0.000 0.278 110 L C -1.378 175.589 176.870 0.163 0.000 0.996 110 L CA -0.261 54.628 54.840 0.082 0.000 0.825 110 L CB 1.132 43.240 42.059 0.081 0.000 1.243 110 L HN 0.629 nan 8.230 nan 0.000 0.412 111 L N 4.111 125.445 121.223 0.185 0.000 2.334 111 L HA 0.730 5.071 4.340 0.001 0.000 0.276 111 L C -0.093 177.103 176.870 0.544 0.000 1.014 111 L CA -0.414 54.645 54.840 0.364 0.000 0.815 111 L CB 1.862 44.097 42.059 0.293 0.000 1.268 111 L HN 0.626 nan 8.230 nan 0.000 0.428 112 S N 1.501 117.515 115.700 0.523 0.000 2.632 112 S HA 0.448 4.919 4.470 0.001 0.000 0.289 112 S C -2.104 172.491 174.600 -0.008 0.000 1.115 112 S CA -0.974 57.411 58.200 0.308 0.000 0.889 112 S CB 2.372 65.674 63.200 0.170 0.000 1.116 112 S HN 0.362 nan 8.310 nan 0.000 0.486 113 P HA -0.036 nan 4.420 nan 0.000 0.218 113 P C 0.003 177.169 177.300 -0.224 0.000 1.148 113 P CA 1.330 63.980 63.100 -0.749 0.000 0.822 113 P CB 0.054 31.398 31.700 -0.593 0.000 0.784 114 Y N -2.089 118.173 120.300 -0.064 0.000 2.612 114 Y HA 0.456 5.006 4.550 -0.000 0.000 0.250 114 Y C 0.680 176.676 175.900 0.160 0.000 1.175 114 Y CA -0.107 57.994 58.100 0.001 0.000 1.205 114 Y CB 0.605 38.968 38.460 -0.162 0.000 1.201 114 Y HN -0.183 nan 8.280 nan 0.000 0.532 115 S N -0.022 115.892 115.700 0.356 0.000 2.547 115 S HA 0.652 5.123 4.470 0.001 0.000 0.270 115 S C -1.809 172.943 174.600 0.254 0.000 1.150 115 S CA -0.524 57.820 58.200 0.241 0.000 0.850 115 S CB 0.823 64.091 63.200 0.113 0.000 1.118 115 S HN 0.190 nan 8.310 nan 0.000 0.461 116 Y N 0.030 120.356 120.300 0.045 0.000 2.597 116 Y HA 0.837 5.385 4.550 -0.003 0.000 0.340 116 Y C -0.680 175.227 175.900 0.011 0.000 1.097 116 Y CA -0.808 57.313 58.100 0.035 0.000 1.037 116 Y CB 1.052 39.515 38.460 0.006 0.000 1.305 116 Y HN 0.682 nan 8.280 nan 0.000 0.463 117 S N 0.763 116.576 115.700 0.188 0.000 2.548 117 S HA 0.814 5.284 4.470 0.001 0.000 0.286 117 S C -1.147 173.558 174.600 0.175 0.000 1.098 117 S CA -0.489 57.777 58.200 0.109 0.000 0.930 117 S CB 2.025 65.255 63.200 0.051 0.000 1.070 117 S HN 1.093 nan 8.310 nan 0.000 0.480 118 T N 0.939 115.573 114.554 0.134 0.000 2.909 118 T HA 0.717 5.067 4.350 0.001 0.000 0.299 118 T C -1.118 173.610 174.700 0.047 0.000 1.073 118 T CA -0.236 61.923 62.100 0.098 0.000 0.999 118 T CB 1.925 70.870 68.868 0.128 0.000 1.098 118 T HN 0.890 nan 8.240 nan 0.000 0.477 119 T N 1.695 116.259 114.554 0.016 0.000 2.896 119 T HA 0.784 5.134 4.350 0.001 0.000 0.297 119 T C -1.400 173.280 174.700 -0.033 0.000 1.108 119 T CA -0.345 61.752 62.100 -0.004 0.000 1.004 119 T CB 1.323 70.189 68.868 -0.003 0.000 1.159 119 T HN 0.923 nan 8.240 nan 0.000 0.499 120 A N 2.327 125.120 122.820 -0.046 0.000 2.342 120 A HA 0.790 5.110 4.320 0.001 0.000 0.323 120 A C -1.038 176.516 177.584 -0.051 0.000 1.125 120 A CA -0.539 51.455 52.037 -0.072 0.000 0.785 120 A CB 1.319 20.251 19.000 -0.113 0.000 1.221 120 A HN 0.698 nan 8.150 nan 0.000 0.463 121 V N 2.901 122.782 119.914 -0.055 0.000 2.378 121 V HA 0.443 4.564 4.120 0.001 0.000 0.288 121 V C -0.540 175.494 176.094 -0.100 0.000 1.016 121 V CA -0.469 61.794 62.300 -0.061 0.000 0.840 121 V CB 1.320 33.113 31.823 -0.050 0.000 0.994 121 V HN 0.633 nan 8.190 nan 0.000 0.431 122 V N 4.510 124.344 119.914 -0.132 0.000 2.409 122 V HA 0.703 4.824 4.120 0.001 0.000 0.291 122 V C 0.246 176.217 176.094 -0.203 0.000 1.020 122 V CA -0.319 61.822 62.300 -0.265 0.000 0.848 122 V CB 1.941 33.611 31.823 -0.255 0.000 0.990 122 V HN 1.007 nan 8.190 nan 0.000 0.430 123 T N 0.668 115.087 114.554 -0.225 0.000 2.907 123 T HA 0.534 4.885 4.350 0.001 0.000 0.292 123 T C -0.689 173.932 174.700 -0.132 0.000 1.043 123 T CA -0.833 61.185 62.100 -0.136 0.000 1.003 123 T CB 2.113 70.927 68.868 -0.090 0.000 1.084 123 T HN 0.435 nan 8.240 nan 0.000 0.483 124 N N 3.034 121.686 118.700 -0.081 0.000 2.444 124 N HA 0.480 5.220 4.740 0.001 0.000 0.262 124 N C -2.046 173.444 175.510 -0.033 0.000 0.974 124 N CA -1.476 51.541 53.050 -0.056 0.000 0.933 124 N CB 0.787 39.250 38.487 -0.040 0.000 1.137 124 N HN 0.677 nan 8.380 nan 0.000 0.498 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 125 P CB 0.000 31.703 31.700 0.004 0.000 0.726