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 3imr_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 0.000 177.349 177.300 0.081 0.000 1.155 11 P CA 0.000 63.178 63.100 0.131 0.000 0.800 11 P CB 0.000 31.868 31.700 0.280 0.000 0.726 12 L N 1.412 122.576 121.223 -0.098 0.000 2.482 12 L HA 0.690 5.033 4.340 0.005 0.000 0.269 12 L C -1.276 175.528 176.870 -0.110 0.000 0.967 12 L CA -0.461 54.285 54.840 -0.157 0.000 0.851 12 L CB 1.763 43.516 42.059 -0.510 0.000 1.242 12 L HN -0.042 nan 8.230 nan 0.000 0.404 13 M N 4.538 124.091 119.600 -0.079 0.000 2.530 13 M HA 0.741 5.224 4.480 0.005 0.000 0.307 13 M C -1.270 174.940 176.300 -0.151 0.000 1.161 13 M CA -0.821 54.387 55.300 -0.154 0.000 0.903 13 M CB 2.595 35.105 32.600 -0.151 0.000 1.711 13 M HN 0.246 nan 8.290 nan 0.000 0.451 14 V N 1.713 121.504 119.914 -0.205 0.000 2.588 14 V HA 0.588 4.711 4.120 0.005 0.000 0.304 14 V C -0.860 175.125 176.094 -0.182 0.000 1.042 14 V CA -0.793 61.413 62.300 -0.157 0.000 0.877 14 V CB 2.077 33.822 31.823 -0.131 0.000 0.996 14 V HN 0.773 nan 8.190 nan 0.000 0.425 15 K N 3.238 123.557 120.400 -0.136 0.000 2.397 15 K HA 0.831 5.154 4.320 0.005 0.000 0.253 15 K C -1.805 174.728 176.600 -0.110 0.000 0.932 15 K CA -0.476 55.738 56.287 -0.122 0.000 0.795 15 K CB 2.182 34.627 32.500 -0.092 0.000 1.159 15 K HN 0.486 nan 8.250 nan 0.000 0.424 16 V N 5.450 125.287 119.914 -0.129 0.000 2.531 16 V HA 0.484 4.607 4.120 0.005 0.000 0.301 16 V C -0.637 175.369 176.094 -0.147 0.000 1.034 16 V CA -0.885 61.322 62.300 -0.156 0.000 0.865 16 V CB 1.467 33.148 31.823 -0.237 0.000 0.995 16 V HN 0.709 nan 8.190 nan 0.000 0.424 17 L N 2.964 124.123 121.223 -0.107 0.000 2.333 17 L HA 0.675 5.018 4.340 0.005 0.000 0.269 17 L C -0.802 176.039 176.870 -0.048 0.000 1.010 17 L CA -0.586 54.216 54.840 -0.062 0.000 0.818 17 L CB 2.286 44.339 42.059 -0.010 0.000 1.306 17 L HN 0.585 nan 8.230 nan 0.000 0.430 18 D N 0.941 121.344 120.400 0.006 0.000 2.381 18 D HA 0.363 5.006 4.640 0.005 0.000 0.235 18 D C 0.341 176.751 176.300 0.184 0.000 1.068 18 D CA -0.365 53.704 54.000 0.114 0.000 0.832 18 D CB 2.266 43.142 40.800 0.127 0.000 1.101 18 D HN 0.600 nan 8.370 nan 0.000 0.515 19 A N 3.310 126.278 122.820 0.246 0.000 2.167 19 A HA 0.025 4.348 4.320 0.005 0.000 0.214 19 A C 1.871 179.573 177.584 0.197 0.000 1.151 19 A CA 0.533 52.686 52.037 0.193 0.000 0.735 19 A CB 0.124 19.232 19.000 0.180 0.000 0.802 19 A HN 0.480 nan 8.150 nan 0.000 0.467 20 V N -0.458 119.625 119.914 0.283 0.000 2.379 20 V HA -0.106 4.017 4.120 0.005 0.000 0.243 20 V C 2.396 178.597 176.094 0.179 0.000 1.035 20 V CA 1.869 64.309 62.300 0.233 0.000 1.035 20 V CB -0.550 31.464 31.823 0.319 0.000 0.673 20 V HN 0.527 nan 8.190 nan 0.000 0.457 21 R N 0.082 120.698 120.500 0.193 0.000 2.254 21 R HA 0.302 4.645 4.340 0.005 0.000 0.195 21 R C 1.384 177.744 176.300 0.099 0.000 0.957 21 R CA 0.638 56.819 56.100 0.134 0.000 1.024 21 R CB 0.195 30.575 30.300 0.134 0.000 0.952 21 R HN 0.522 nan 8.270 nan 0.000 0.484 22 G N 1.868 110.728 108.800 0.101 0.000 2.298 22 G HA2 -0.279 3.684 3.960 0.005 0.000 0.287 22 G HA3 -0.279 3.684 3.960 0.005 0.000 0.287 22 G C -0.208 174.726 174.900 0.058 0.000 1.075 22 G CA 0.484 45.628 45.100 0.072 0.000 0.960 22 G HN 0.439 nan 8.290 nan 0.000 0.502 23 S N -1.572 114.164 115.700 0.060 0.000 2.607 23 S HA 0.885 5.357 4.470 0.005 0.000 0.273 23 S C -3.077 171.537 174.600 0.024 0.000 1.148 23 S CA -1.478 56.748 58.200 0.043 0.000 0.833 23 S CB 3.013 66.245 63.200 0.053 0.000 1.130 23 S HN 0.129 nan 8.310 nan 0.000 0.470 24 P HA 0.340 nan 4.420 nan 0.000 0.269 24 P C -0.898 176.377 177.300 -0.043 0.000 1.209 24 P CA -0.107 62.977 63.100 -0.026 0.000 0.776 24 P CB 0.180 31.867 31.700 -0.021 0.000 0.876 25 A N 3.990 126.724 122.820 -0.143 0.000 2.316 25 A HA 0.421 4.744 4.320 0.005 0.000 0.311 25 A C 0.164 177.631 177.584 -0.195 0.000 1.339 25 A CA -0.499 51.361 52.037 -0.295 0.000 0.960 25 A CB -0.780 17.776 19.000 -0.740 0.000 1.152 25 A HN 0.448 nan 8.150 nan 0.000 0.547 26 I N 1.944 122.509 120.570 -0.008 0.000 2.428 26 I HA 0.211 4.384 4.170 0.005 0.000 0.296 26 I C 0.794 176.934 176.117 0.039 0.000 0.985 26 I CA -0.427 60.878 61.300 0.008 0.000 1.260 26 I CB 1.057 39.077 38.000 0.033 0.000 1.389 26 I HN 0.811 nan 8.210 nan 0.000 0.484 27 N N 2.903 121.600 118.700 -0.004 0.000 2.754 27 N HA -0.151 4.592 4.740 0.005 0.000 0.248 27 N C -0.946 174.570 175.510 0.010 0.000 1.093 27 N CA 0.304 53.355 53.050 0.003 0.000 0.699 27 N CB -0.735 37.764 38.487 0.020 0.000 1.016 27 N HN 0.316 nan 8.380 nan 0.000 0.552 28 V N 0.550 120.432 119.914 -0.054 0.000 2.432 28 V HA 0.608 4.731 4.120 0.005 0.000 0.271 28 V C 1.101 177.148 176.094 -0.077 0.000 1.046 28 V CA -0.268 61.978 62.300 -0.089 0.000 0.945 28 V CB 1.010 32.678 31.823 -0.258 0.000 0.992 28 V HN 0.426 nan 8.190 nan 0.000 0.471 29 A N 5.595 128.394 122.820 -0.034 0.000 2.388 29 A HA 0.639 4.962 4.320 0.005 0.000 0.257 29 A C -0.361 177.193 177.584 -0.050 0.000 1.095 29 A CA -0.203 51.805 52.037 -0.048 0.000 0.791 29 A CB 0.508 19.529 19.000 0.034 0.000 1.029 29 A HN 0.718 nan 8.150 nan 0.000 0.489 30 V N 4.270 124.094 119.914 -0.150 0.000 2.638 30 V HA 0.399 4.522 4.120 0.005 0.000 0.306 30 V C -0.632 175.295 176.094 -0.278 0.000 1.052 30 V CA -0.583 61.642 62.300 -0.126 0.000 0.885 30 V CB 1.671 33.417 31.823 -0.128 0.000 0.999 30 V HN 0.969 nan 8.190 nan 0.000 0.424 31 H N 2.754 121.748 119.070 -0.126 0.000 2.529 31 H HA 0.666 5.225 4.556 0.006 0.000 0.348 31 H C -1.186 173.960 175.328 -0.303 0.000 1.079 31 H CA -0.506 55.390 56.048 -0.253 0.000 1.198 31 H CB 2.631 32.243 29.762 -0.251 0.000 1.521 31 H HN 0.418 nan 8.280 nan 0.000 0.514 32 V N 4.357 124.099 119.914 -0.287 0.000 2.555 32 V HA 0.386 4.509 4.120 0.005 0.000 0.302 32 V C -0.593 175.318 176.094 -0.304 0.000 1.038 32 V CA -0.635 61.589 62.300 -0.126 0.000 0.887 32 V CB 1.260 33.152 31.823 0.115 0.000 0.991 32 V HN 0.483 nan 8.190 nan 0.000 0.434 33 F N 2.415 122.456 119.950 0.152 0.000 2.577 33 F HA 0.738 5.268 4.527 0.005 0.000 0.318 33 F C 0.091 176.023 175.800 0.219 0.000 1.065 33 F CA -0.813 57.311 58.000 0.206 0.000 0.929 33 F CB 2.023 41.078 39.000 0.092 0.000 1.237 33 F HN 0.328 nan 8.300 nan 0.000 0.468 34 R N 1.993 122.723 120.500 0.384 0.000 2.561 34 R HA 0.354 4.697 4.340 0.005 0.000 0.297 34 R C -0.953 175.344 176.300 -0.005 0.000 0.969 34 R CA -0.861 55.188 56.100 -0.085 0.000 0.879 34 R CB 1.608 31.653 30.300 -0.425 0.000 1.178 34 R HN 0.733 nan 8.270 nan 0.000 0.445 35 K N 2.978 123.203 120.400 -0.292 0.000 2.416 35 K HA 0.196 4.519 4.320 0.005 0.000 0.283 35 K C -0.598 175.795 176.600 -0.346 0.000 1.037 35 K CA 0.054 55.987 56.287 -0.590 0.000 0.995 35 K CB 0.893 32.881 32.500 -0.853 0.000 0.938 35 K HN 0.666 nan 8.250 nan 0.000 0.475 36 A N 3.387 126.044 122.820 -0.272 0.000 2.239 36 A HA 0.499 4.822 4.320 0.005 0.000 0.303 36 A C 1.074 178.556 177.584 -0.170 0.000 1.114 36 A CA 0.261 52.200 52.037 -0.163 0.000 0.871 36 A CB 0.636 19.583 19.000 -0.088 0.000 1.201 36 A HN 0.902 nan 8.150 nan 0.000 0.506 37 A N 0.036 122.788 122.820 -0.113 0.000 1.940 37 A HA -0.150 4.173 4.320 0.005 0.000 0.219 37 A C 1.301 178.824 177.584 -0.102 0.000 1.176 37 A CA 2.173 54.152 52.037 -0.098 0.000 0.631 37 A CB -0.780 18.182 19.000 -0.064 0.000 0.814 37 A HN 0.880 nan 8.150 nan 0.000 0.446 38 D N -2.000 118.341 120.400 -0.098 0.000 2.324 38 D HA 0.097 4.739 4.640 0.005 0.000 0.235 38 D C -0.018 176.204 176.300 -0.130 0.000 1.095 38 D CA 0.659 54.602 54.000 -0.094 0.000 0.871 38 D CB -0.376 40.383 40.800 -0.069 0.000 0.906 38 D HN 0.335 nan 8.370 nan 0.000 0.522 39 D N -0.958 119.330 120.400 -0.187 0.000 3.079 39 D HA -0.165 4.478 4.640 0.005 0.000 0.214 39 D C -0.339 175.751 176.300 -0.349 0.000 1.145 39 D CA 1.531 55.371 54.000 -0.266 0.000 0.958 39 D CB -1.498 39.183 40.800 -0.199 0.000 1.117 39 D HN 0.581 nan 8.370 nan 0.000 0.416 40 T N -3.331 111.054 114.554 -0.283 0.000 2.918 40 T HA 0.531 4.884 4.350 0.005 0.000 0.283 40 T C 0.164 174.666 174.700 -0.331 0.000 1.001 40 T CA -0.686 61.263 62.100 -0.253 0.000 1.041 40 T CB 0.937 69.749 68.868 -0.094 0.000 1.028 40 T HN 0.195 nan 8.240 nan 0.000 0.511 41 W N 1.410 122.669 121.300 -0.069 0.000 2.358 41 W HA 0.397 5.062 4.660 0.007 0.000 0.307 41 W C 0.537 177.098 176.519 0.070 0.000 1.203 41 W CA -0.670 56.647 57.345 -0.046 0.000 1.279 41 W CB 0.466 29.800 29.460 -0.211 0.000 1.264 41 W HN 0.649 nan 8.180 nan 0.000 0.474 42 E N 4.777 125.197 120.200 0.368 0.000 2.216 42 E HA 0.231 4.584 4.350 0.005 0.000 0.279 42 E C -2.148 174.734 176.600 0.470 0.000 0.997 42 E CA -2.049 54.550 56.400 0.332 0.000 0.817 42 E CB 0.967 30.782 29.700 0.191 0.000 1.096 42 E HN -0.040 nan 8.360 nan 0.000 0.393 43 P HA -0.071 nan 4.420 nan 0.000 0.265 43 P C -0.791 176.610 177.300 0.169 0.000 1.193 43 P CA 0.463 63.673 63.100 0.184 0.000 0.765 43 P CB 0.351 32.119 31.700 0.113 0.000 0.823 44 F N 3.014 122.922 119.950 -0.070 0.000 2.531 44 F HA 0.594 5.122 4.527 0.002 0.000 0.273 44 F C 0.026 175.801 175.800 -0.042 0.000 0.960 44 F CA 0.503 58.509 58.000 0.010 0.000 1.207 44 F CB 0.430 39.513 39.000 0.137 0.000 1.012 44 F HN 0.384 nan 8.300 nan 0.000 0.738 45 A N -0.225 122.525 122.820 -0.117 0.000 2.608 45 A HA 0.664 4.987 4.320 0.005 0.000 0.292 45 A C -1.156 176.310 177.584 -0.197 0.000 1.066 45 A CA 0.071 51.982 52.037 -0.210 0.000 0.676 45 A CB 0.673 19.559 19.000 -0.191 0.000 1.277 45 A HN 0.521 nan 8.150 nan 0.000 0.413 46 S N -0.691 114.875 115.700 -0.223 0.000 2.596 46 S HA 0.983 5.456 4.470 0.005 0.000 0.270 46 S C -0.176 174.273 174.600 -0.252 0.000 1.155 46 S CA -0.012 58.003 58.200 -0.309 0.000 0.827 46 S CB 1.246 64.156 63.200 -0.482 0.000 1.130 46 S HN 2.668 nan 8.310 nan 0.000 0.467 47 G N 0.351 108.986 108.800 -0.275 0.000 2.427 47 G HA2 0.571 4.534 3.960 0.005 0.000 0.306 47 G HA3 0.571 4.534 3.960 0.005 0.000 0.306 47 G C -2.307 172.486 174.900 -0.178 0.000 1.280 47 G CA -0.882 44.104 45.100 -0.191 0.000 0.837 47 G HN 0.724 nan 8.290 nan 0.000 0.482 48 K N 0.399 120.725 120.400 -0.123 0.000 2.371 48 K HA 0.593 4.916 4.320 0.005 0.000 0.251 48 K C -0.092 176.456 176.600 -0.088 0.000 0.934 48 K CA -0.631 55.596 56.287 -0.099 0.000 0.798 48 K CB 2.139 34.598 32.500 -0.070 0.000 1.204 48 K HN 0.812 nan 8.250 nan 0.000 0.427 49 T N -0.827 113.670 114.554 -0.095 0.000 2.926 49 T HA 0.100 4.453 4.350 0.005 0.000 0.307 49 T C 0.805 175.471 174.700 -0.056 0.000 1.059 49 T CA -0.656 61.389 62.100 -0.092 0.000 1.122 49 T CB 0.904 69.699 68.868 -0.122 0.000 0.972 49 T HN 0.571 nan 8.240 nan 0.000 0.545 50 S N 1.772 117.449 115.700 -0.038 0.000 2.640 50 S HA 0.195 4.668 4.470 0.005 0.000 0.262 50 S C 1.182 175.774 174.600 -0.013 0.000 1.232 50 S CA -0.819 57.373 58.200 -0.013 0.000 0.988 50 S CB 0.345 63.554 63.200 0.014 0.000 1.034 50 S HN 0.742 nan 8.310 nan 0.000 0.569 51 E N 0.811 121.009 120.200 -0.003 0.000 2.267 51 E HA -0.098 4.255 4.350 0.005 0.000 0.197 51 E C 1.962 178.562 176.600 -0.000 0.000 0.998 51 E CA 1.405 57.805 56.400 0.000 0.000 0.830 51 E CB -0.546 29.155 29.700 0.003 0.000 0.751 51 E HN 0.774 nan 8.360 nan 0.000 0.491 52 S N -1.019 114.683 115.700 0.003 0.000 2.575 52 S HA 0.253 4.726 4.470 0.005 0.000 0.215 52 S C 1.512 176.103 174.600 -0.015 0.000 0.966 52 S CA 0.496 58.698 58.200 0.004 0.000 0.911 52 S CB 0.362 63.576 63.200 0.023 0.000 0.780 52 S HN 0.275 nan 8.310 nan 0.000 0.514 53 G N 0.593 109.371 108.800 -0.036 0.000 2.143 53 G HA2 -0.233 3.730 3.960 0.005 0.000 0.249 53 G HA3 -0.233 3.730 3.960 0.005 0.000 0.249 53 G C -0.301 174.542 174.900 -0.094 0.000 0.981 53 G CA 0.215 45.269 45.100 -0.077 0.000 0.665 53 G HN 0.621 nan 8.290 nan 0.000 0.528 54 E N -0.789 119.366 120.200 -0.074 0.000 2.214 54 E HA 0.666 5.019 4.350 0.005 0.000 0.274 54 E C -0.785 175.712 176.600 -0.172 0.000 0.977 54 E CA -1.006 55.306 56.400 -0.147 0.000 0.827 54 E CB 2.141 31.800 29.700 -0.069 0.000 1.130 54 E HN 0.192 nan 8.360 nan 0.000 0.394 55 L N 3.558 124.599 121.223 -0.304 0.000 2.372 55 L HA 0.300 4.643 4.340 0.005 0.000 0.273 55 L C -1.305 175.356 176.870 -0.348 0.000 0.989 55 L CA -0.324 54.378 54.840 -0.230 0.000 0.841 55 L CB 0.669 42.623 42.059 -0.175 0.000 1.225 55 L HN 0.563 nan 8.230 nan 0.000 0.414 56 H N 3.135 122.167 119.070 -0.063 0.000 2.676 56 H HA 0.603 5.149 4.556 -0.016 0.000 0.352 56 H C 0.712 176.000 175.328 -0.067 0.000 1.193 56 H CA -0.136 55.877 56.048 -0.059 0.000 1.243 56 H CB 1.971 31.705 29.762 -0.047 0.000 1.751 56 H HN 0.768 nan 8.280 nan 0.000 0.567 57 G N 0.733 109.572 108.800 0.066 0.000 2.143 57 G HA2 -0.261 3.702 3.960 0.005 0.000 0.248 57 G HA3 -0.261 3.702 3.960 0.005 0.000 0.248 57 G C 1.071 175.940 174.900 -0.050 0.000 0.991 57 G CA 0.521 45.623 45.100 0.003 0.000 0.689 57 G HN 0.531 nan 8.290 nan 0.000 0.522 58 L N -0.971 120.207 121.223 -0.075 0.000 2.083 58 L HA 0.168 4.511 4.340 0.005 0.000 0.209 58 L C 1.722 178.512 176.870 -0.132 0.000 1.083 58 L CA 2.063 56.837 54.840 -0.110 0.000 0.752 58 L CB -0.123 41.869 42.059 -0.111 0.000 0.899 58 L HN 0.475 nan 8.230 nan 0.000 0.433 59 T N -2.402 112.088 114.554 -0.108 0.000 2.671 59 T HA 0.426 4.779 4.350 0.005 0.000 0.300 59 T C -0.962 173.724 174.700 -0.023 0.000 1.238 59 T CA -0.184 61.864 62.100 -0.086 0.000 1.020 59 T CB 1.650 70.516 68.868 -0.003 0.000 1.503 59 T HN 0.174 nan 8.240 nan 0.000 0.497 60 T N -0.921 113.661 114.554 0.046 0.000 2.916 60 T HA 0.559 4.911 4.350 0.005 0.000 0.292 60 T C 0.826 175.624 174.700 0.163 0.000 1.064 60 T CA -0.653 61.492 62.100 0.075 0.000 1.011 60 T CB 1.675 70.575 68.868 0.054 0.000 1.152 60 T HN 0.626 nan 8.240 nan 0.000 0.510 61 E N 0.328 120.618 120.200 0.149 0.000 2.118 61 E HA -0.169 4.184 4.350 0.005 0.000 0.195 61 E C 1.882 178.594 176.600 0.186 0.000 0.992 61 E CA 1.374 57.887 56.400 0.189 0.000 0.804 61 E CB -0.001 29.777 29.700 0.129 0.000 0.741 61 E HN 0.750 nan 8.360 nan 0.000 0.458 62 E N 0.666 120.949 120.200 0.138 0.000 2.051 62 E HA -0.201 4.152 4.350 0.005 0.000 0.192 62 E C 1.962 178.661 176.600 0.166 0.000 0.991 62 E CA 1.013 57.486 56.400 0.122 0.000 0.799 62 E CB 0.049 29.799 29.700 0.083 0.000 0.748 62 E HN 0.299 nan 8.360 nan 0.000 0.449 63 E N -0.284 120.038 120.200 0.204 0.000 2.216 63 E HA -0.095 4.258 4.350 0.005 0.000 0.192 63 E C 0.340 177.239 176.600 0.498 0.000 0.988 63 E CA 0.033 56.598 56.400 0.275 0.000 0.834 63 E CB 0.083 29.886 29.700 0.170 0.000 0.772 63 E HN 0.075 nan 8.360 nan 0.000 0.479 64 F N 3.053 123.167 119.950 0.274 0.000 2.626 64 F HA 0.099 4.630 4.527 0.006 0.000 0.353 64 F C 0.240 176.132 175.800 0.152 0.000 1.230 64 F CA -1.338 56.803 58.000 0.236 0.000 1.298 64 F CB -0.476 38.601 39.000 0.128 0.000 1.670 64 F HN -0.327 nan 8.300 nan 0.000 0.633 65 V N 0.793 120.810 119.914 0.172 0.000 3.336 65 V HA 0.333 4.456 4.120 0.005 0.000 0.304 65 V C 0.744 176.803 176.094 -0.059 0.000 1.073 65 V CA -1.045 61.280 62.300 0.041 0.000 1.074 65 V CB 0.659 32.540 31.823 0.096 0.000 1.161 65 V HN 0.451 nan 8.190 nan 0.000 0.460 66 E N 0.653 120.819 120.200 -0.056 0.000 2.481 66 E HA 0.428 4.781 4.350 0.005 0.000 0.263 66 E C 0.091 176.663 176.600 -0.048 0.000 0.992 66 E CA 1.299 57.664 56.400 -0.057 0.000 0.938 66 E CB 0.582 30.257 29.700 -0.041 0.000 0.933 66 E HN 1.293 nan 8.360 nan 0.000 0.453 67 G N 2.659 111.425 108.800 -0.056 0.000 2.315 67 G HA2 0.237 4.200 3.960 0.005 0.000 0.294 67 G HA3 0.237 4.200 3.960 0.005 0.000 0.294 67 G C -1.259 173.490 174.900 -0.251 0.000 1.300 67 G CA -0.777 44.184 45.100 -0.231 0.000 0.843 67 G HN 0.466 nan 8.290 nan 0.000 0.527 68 I N 0.784 121.127 120.570 -0.379 0.000 2.321 68 I HA 0.472 4.645 4.170 0.005 0.000 0.291 68 I C -0.922 174.981 176.117 -0.357 0.000 0.998 68 I CA -0.623 60.527 61.300 -0.250 0.000 1.227 68 I CB 1.268 39.184 38.000 -0.140 0.000 1.368 68 I HN 0.384 nan 8.210 nan 0.000 0.466 69 Y N 4.832 124.942 120.300 -0.316 0.000 2.468 69 Y HA 0.499 5.055 4.550 0.010 0.000 0.342 69 Y C -0.033 175.698 175.900 -0.283 0.000 1.021 69 Y CA -0.844 57.062 58.100 -0.323 0.000 1.079 69 Y CB 1.943 39.989 38.460 -0.689 0.000 1.226 69 Y HN 0.390 nan 8.280 nan 0.000 0.460 70 K N 1.875 122.248 120.400 -0.045 0.000 2.413 70 K HA 0.682 5.005 4.320 0.005 0.000 0.257 70 K C -2.061 174.556 176.600 0.028 0.000 0.946 70 K CA -0.579 55.588 56.287 -0.201 0.000 0.823 70 K CB 1.243 33.235 32.500 -0.848 0.000 1.109 70 K HN 0.524 nan 8.250 nan 0.000 0.427 71 V N 4.492 124.457 119.914 0.086 0.000 2.328 71 V HA 0.224 4.347 4.120 0.005 0.000 0.278 71 V C -0.323 175.785 176.094 0.023 0.000 1.021 71 V CA -0.610 61.744 62.300 0.089 0.000 0.838 71 V CB 1.055 32.961 31.823 0.139 0.000 0.999 71 V HN 0.821 nan 8.190 nan 0.000 0.447 72 E N 5.940 126.153 120.200 0.022 0.000 2.133 72 E HA 0.529 4.882 4.350 0.005 0.000 0.274 72 E C -1.210 175.378 176.600 -0.021 0.000 0.930 72 E CA -0.628 55.736 56.400 -0.060 0.000 0.770 72 E CB 1.289 30.929 29.700 -0.100 0.000 1.104 72 E HN 0.659 nan 8.360 nan 0.000 0.403 73 I N 3.984 124.521 120.570 -0.056 0.000 2.339 73 I HA 0.152 4.325 4.170 0.005 0.000 0.290 73 I C -0.447 175.668 176.117 -0.005 0.000 0.994 73 I CA -0.825 60.443 61.300 -0.053 0.000 1.191 73 I CB 1.479 39.405 38.000 -0.122 0.000 1.343 73 I HN 0.435 nan 8.210 nan 0.000 0.458 74 D N 5.251 125.670 120.400 0.033 0.000 2.608 74 D HA 0.026 4.669 4.640 0.005 0.000 0.224 74 D C 1.623 177.966 176.300 0.071 0.000 1.123 74 D CA 0.102 54.155 54.000 0.088 0.000 1.030 74 D CB 0.640 41.509 40.800 0.114 0.000 1.093 74 D HN 0.641 nan 8.370 nan 0.000 0.497 75 T N -1.657 112.942 114.554 0.076 0.000 2.867 75 T HA -0.183 4.170 4.350 0.005 0.000 0.268 75 T C 1.749 176.598 174.700 0.247 0.000 1.057 75 T CA 0.686 62.848 62.100 0.104 0.000 1.136 75 T CB 0.217 69.171 68.868 0.144 0.000 0.874 75 T HN 0.198 nan 8.240 nan 0.000 0.466 76 K N 1.000 121.535 120.400 0.225 0.000 2.057 76 K HA -0.066 4.256 4.320 0.005 0.000 0.207 76 K C 2.555 179.262 176.600 0.178 0.000 1.049 76 K CA 1.463 57.883 56.287 0.221 0.000 0.931 76 K CB -0.330 32.239 32.500 0.116 0.000 0.714 76 K HN 0.336 nan 8.250 nan 0.000 0.440 77 S N 0.050 115.827 115.700 0.129 0.000 2.368 77 S HA -0.168 4.305 4.470 0.005 0.000 0.225 77 S C 1.558 176.201 174.600 0.073 0.000 1.030 77 S CA 1.211 59.465 58.200 0.091 0.000 0.999 77 S CB -0.481 62.767 63.200 0.081 0.000 0.844 77 S HN 0.420 nan 8.310 nan 0.000 0.459 78 Y N 0.841 121.096 120.300 -0.077 0.000 2.097 78 Y HA -0.225 4.333 4.550 0.013 0.000 0.282 78 Y C 1.886 177.674 175.900 -0.186 0.000 1.152 78 Y CA 1.471 59.444 58.100 -0.212 0.000 1.136 78 Y CB -0.604 37.607 38.460 -0.416 0.000 0.975 78 Y HN 0.292 nan 8.280 nan 0.000 0.498 79 W N 0.525 121.819 121.300 -0.010 0.000 2.418 79 W HA -0.110 4.554 4.660 0.006 0.000 0.292 79 W C 2.314 178.774 176.519 -0.098 0.000 1.213 79 W CA 0.706 57.996 57.345 -0.091 0.000 1.283 79 W CB -0.102 29.386 29.460 0.047 0.000 1.119 79 W HN -0.172 nan 8.180 nan 0.000 0.542 80 K N 0.420 120.921 120.400 0.167 0.000 2.057 80 K HA -0.111 4.212 4.320 0.005 0.000 0.207 80 K C 2.078 178.694 176.600 0.027 0.000 1.049 80 K CA 1.516 57.857 56.287 0.091 0.000 0.931 80 K CB -1.250 31.292 32.500 0.070 0.000 0.714 80 K HN 0.155 nan 8.250 nan 0.000 0.440 81 A N 0.969 123.771 122.820 -0.030 0.000 2.076 81 A HA -0.102 4.221 4.320 0.005 0.000 0.220 81 A C 1.886 179.416 177.584 -0.090 0.000 1.160 81 A CA 1.145 53.140 52.037 -0.070 0.000 0.653 81 A CB -0.491 18.451 19.000 -0.097 0.000 0.801 81 A HN 0.250 nan 8.150 nan 0.000 0.455 82 L N -1.776 119.386 121.223 -0.101 0.000 2.667 82 L HA 0.330 4.673 4.340 0.005 0.000 0.232 82 L C 1.440 178.334 176.870 0.040 0.000 1.138 82 L CA 0.366 55.179 54.840 -0.045 0.000 0.921 82 L CB -0.138 41.870 42.059 -0.086 0.000 1.180 82 L HN 0.476 nan 8.230 nan 0.000 0.487 83 G N 1.102 109.931 108.800 0.047 0.000 2.143 83 G HA2 -0.265 3.698 3.960 0.005 0.000 0.249 83 G HA3 -0.265 3.698 3.960 0.005 0.000 0.249 83 G C 0.097 175.037 174.900 0.067 0.000 0.981 83 G CA -0.175 44.955 45.100 0.051 0.000 0.665 83 G HN 0.305 nan 8.290 nan 0.000 0.528 84 I N 1.253 121.887 120.570 0.107 0.000 2.359 84 I HA 0.431 4.604 4.170 0.005 0.000 0.294 84 I C 0.587 176.754 176.117 0.083 0.000 0.987 84 I CA -0.544 60.807 61.300 0.085 0.000 1.225 84 I CB 1.922 39.970 38.000 0.080 0.000 1.366 84 I HN 0.100 nan 8.210 nan 0.000 0.466 85 S N 8.353 124.074 115.700 0.036 0.000 2.409 85 S HA 0.390 4.863 4.470 0.005 0.000 0.308 85 S C -1.997 172.560 174.600 -0.072 0.000 1.080 85 S CA -1.284 56.924 58.200 0.014 0.000 1.081 85 S CB 0.117 63.330 63.200 0.020 0.000 1.009 85 S HN 0.385 nan 8.310 nan 0.000 0.502 86 P HA 0.276 nan 4.420 nan 0.000 0.281 86 P C 0.450 177.543 177.300 -0.346 0.000 1.281 86 P CA -0.698 62.231 63.100 -0.285 0.000 0.811 86 P CB 0.597 32.246 31.700 -0.085 0.000 1.154 87 F N 0.164 119.671 119.950 -0.739 0.000 2.179 87 F HA 0.048 4.577 4.527 0.003 0.000 0.292 87 F C 0.974 176.498 175.800 -0.461 0.000 1.089 87 F CA 0.968 58.533 58.000 -0.724 0.000 1.295 87 F CB -0.674 37.745 39.000 -0.969 0.000 1.041 87 F HN 0.273 nan 8.300 nan 0.000 0.487 88 H N 0.488 119.515 119.070 -0.073 0.000 2.511 88 H HA 0.167 4.728 4.556 0.008 0.000 0.346 88 H C 1.210 176.450 175.328 -0.147 0.000 1.128 88 H CA -0.141 55.847 56.048 -0.101 0.000 1.342 88 H CB 0.733 30.598 29.762 0.171 0.000 1.470 88 H HN 0.056 nan 8.280 nan 0.000 0.546 89 E N 1.375 121.476 120.200 -0.164 0.000 2.152 89 E HA -0.053 4.300 4.350 0.005 0.000 0.192 89 E C -0.043 176.477 176.600 -0.133 0.000 0.983 89 E CA 1.099 57.363 56.400 -0.227 0.000 0.818 89 E CB 0.075 29.523 29.700 -0.420 0.000 0.758 89 E HN 0.785 nan 8.360 nan 0.000 0.467 90 H N -2.993 116.113 119.070 0.060 0.000 2.887 90 H HA 0.649 5.208 4.556 0.004 0.000 0.290 90 H C -1.409 173.847 175.328 -0.120 0.000 1.429 90 H CA -0.752 55.288 56.048 -0.013 0.000 1.137 90 H CB 0.644 30.391 29.762 -0.026 0.000 1.824 90 H HN -0.018 nan 8.280 nan 0.000 0.520 91 A N 0.333 123.119 122.820 -0.057 0.000 2.331 91 A HA 0.619 4.942 4.320 0.005 0.000 0.320 91 A C -0.829 176.689 177.584 -0.110 0.000 1.138 91 A CA -0.666 51.119 52.037 -0.420 0.000 0.790 91 A CB 0.811 19.204 19.000 -1.012 0.000 1.206 91 A HN 0.618 nan 8.150 nan 0.000 0.470 92 E N 1.062 121.270 120.200 0.013 0.000 2.210 92 E HA 0.544 4.897 4.350 0.005 0.000 0.266 92 E C -1.478 175.163 176.600 0.069 0.000 0.883 92 E CA -0.657 55.751 56.400 0.014 0.000 0.761 92 E CB 2.440 32.156 29.700 0.026 0.000 1.156 92 E HN 0.381 nan 8.360 nan 0.000 0.412 93 V N 3.614 123.574 119.914 0.076 0.000 2.407 93 V HA 0.342 4.465 4.120 0.005 0.000 0.291 93 V C -0.564 175.672 176.094 0.236 0.000 1.018 93 V CA -0.765 61.633 62.300 0.163 0.000 0.842 93 V CB 1.676 33.592 31.823 0.156 0.000 0.996 93 V HN 0.398 nan 8.190 nan 0.000 0.426 94 V N 6.508 126.567 119.914 0.243 0.000 2.487 94 V HA 0.737 4.860 4.120 0.005 0.000 0.298 94 V C -0.639 175.660 176.094 0.342 0.000 1.028 94 V CA -0.563 61.866 62.300 0.215 0.000 0.860 94 V CB 1.406 33.317 31.823 0.146 0.000 0.991 94 V HN 0.830 nan 8.190 nan 0.000 0.427 95 F N 0.871 120.897 119.950 0.127 0.000 2.665 95 F HA 0.688 5.223 4.527 0.014 0.000 0.308 95 F C -0.354 175.513 175.800 0.111 0.000 1.112 95 F CA -0.879 57.181 58.000 0.101 0.000 0.972 95 F CB 1.075 40.115 39.000 0.066 0.000 1.295 95 F HN 0.264 nan 8.300 nan 0.000 0.440 96 T N 2.547 117.205 114.554 0.174 0.000 2.851 96 T HA 0.638 4.991 4.350 0.005 0.000 0.298 96 T C -0.011 174.786 174.700 0.162 0.000 0.977 96 T CA 0.225 62.377 62.100 0.086 0.000 1.126 96 T CB 0.799 69.716 68.868 0.082 0.000 0.916 96 T HN 0.922 nan 8.240 nan 0.000 0.529 97 A N 3.614 126.448 122.820 0.023 0.000 2.350 97 A HA 0.675 4.998 4.320 0.005 0.000 0.324 97 A C 0.609 178.146 177.584 -0.078 0.000 1.118 97 A CA -0.882 51.096 52.037 -0.099 0.000 0.783 97 A CB 0.482 19.127 19.000 -0.591 0.000 1.236 97 A HN 0.836 nan 8.150 nan 0.000 0.457 98 N N 0.706 119.445 118.700 0.065 0.000 2.782 98 N HA -0.172 4.571 4.740 0.005 0.000 0.251 98 N C 0.173 175.690 175.510 0.012 0.000 1.101 98 N CA 1.303 54.359 53.050 0.010 0.000 0.764 98 N CB -0.857 37.526 38.487 -0.173 0.000 1.122 98 N HN 0.928 nan 8.380 nan 0.000 0.561 99 D N -0.849 119.578 120.400 0.045 0.000 2.355 99 D HA 0.023 4.666 4.640 0.005 0.000 0.218 99 D C 0.348 176.665 176.300 0.029 0.000 1.004 99 D CA 0.450 54.466 54.000 0.027 0.000 0.880 99 D CB -0.151 40.667 40.800 0.030 0.000 0.911 99 D HN 0.188 nan 8.370 nan 0.000 0.528 100 S N -0.210 115.513 115.700 0.038 0.000 2.711 100 S HA 0.590 5.063 4.470 0.005 0.000 0.247 100 S C 0.617 175.231 174.600 0.024 0.000 1.079 100 S CA -0.309 57.908 58.200 0.028 0.000 1.050 100 S CB 0.823 64.041 63.200 0.029 0.000 0.885 100 S HN 0.701 nan 8.310 nan 0.000 0.498 101 G N 2.488 111.301 108.800 0.022 0.000 2.603 101 G HA2 -0.033 3.930 3.960 0.005 0.000 0.686 101 G HA3 -0.033 3.930 3.960 0.005 0.000 0.686 101 G C -3.542 171.375 174.900 0.028 0.000 1.286 101 G CA -1.355 43.756 45.100 0.019 0.000 0.871 101 G HN 0.115 nan 8.290 nan 0.000 0.568 102 P HA 0.415 nan 4.420 nan 0.000 0.267 102 P C -0.201 177.129 177.300 0.050 0.000 1.205 102 P CA 0.102 63.233 63.100 0.053 0.000 0.765 102 P CB 0.675 32.412 31.700 0.063 0.000 0.828 103 R N 2.562 123.113 120.500 0.086 0.000 2.888 103 R HA 0.523 4.866 4.340 0.005 0.000 0.264 103 R C 0.086 176.374 176.300 -0.021 0.000 1.045 103 R CA -0.975 55.084 56.100 -0.068 0.000 0.962 103 R CB 1.826 31.946 30.300 -0.301 0.000 1.210 103 R HN 0.458 nan 8.270 nan 0.000 0.479 104 R N 1.100 121.494 120.500 -0.176 0.000 2.393 104 R HA 0.426 4.769 4.340 0.005 0.000 0.310 104 R C -0.920 175.226 176.300 -0.256 0.000 0.968 104 R CA -0.505 55.563 56.100 -0.053 0.000 0.867 104 R CB 1.198 31.485 30.300 -0.021 0.000 1.124 104 R HN 0.449 nan 8.270 nan 0.000 0.450 105 Y N 0.361 120.699 120.300 0.062 0.000 2.350 105 Y HA 0.281 4.832 4.550 0.001 0.000 0.338 105 Y C 0.182 176.046 175.900 -0.059 0.000 0.961 105 Y CA -0.632 57.464 58.100 -0.008 0.000 1.100 105 Y CB 2.510 40.980 38.460 0.017 0.000 1.179 105 Y HN 0.397 nan 8.280 nan 0.000 0.454 106 T N 5.294 119.866 114.554 0.029 0.000 2.770 106 T HA 0.484 4.837 4.350 0.005 0.000 0.283 106 T C -0.503 174.168 174.700 -0.048 0.000 0.988 106 T CA -0.514 61.574 62.100 -0.020 0.000 0.957 106 T CB 0.348 69.196 68.868 -0.033 0.000 0.930 106 T HN 0.252 nan 8.240 nan 0.000 0.443 107 I N 3.397 123.925 120.570 -0.069 0.000 2.330 107 I HA 0.577 4.750 4.170 0.005 0.000 0.289 107 I C 0.366 176.442 176.117 -0.067 0.000 1.001 107 I CA -0.978 60.271 61.300 -0.085 0.000 1.193 107 I CB 0.583 38.530 38.000 -0.088 0.000 1.345 107 I HN 0.652 nan 8.210 nan 0.000 0.461 108 A N 5.583 128.373 122.820 -0.050 0.000 2.330 108 A HA 0.939 5.262 4.320 0.005 0.000 0.327 108 A C -0.452 177.121 177.584 -0.019 0.000 1.155 108 A CA -0.502 51.511 52.037 -0.041 0.000 0.803 108 A CB 1.522 20.504 19.000 -0.030 0.000 1.208 108 A HN 0.811 nan 8.150 nan 0.000 0.477 109 A N 1.422 124.226 122.820 -0.026 0.000 2.422 109 A HA 0.688 5.011 4.320 0.005 0.000 0.302 109 A C -1.431 176.159 177.584 0.011 0.000 1.041 109 A CA -0.421 51.620 52.037 0.006 0.000 0.708 109 A CB 1.282 20.260 19.000 -0.037 0.000 1.257 109 A HN 1.610 nan 8.150 nan 0.000 0.414 110 L N 2.977 124.244 121.223 0.073 0.000 2.325 110 L HA 0.701 5.044 4.340 0.005 0.000 0.281 110 L C -1.305 175.670 176.870 0.174 0.000 1.004 110 L CA -0.266 54.629 54.840 0.091 0.000 0.823 110 L CB 0.977 43.088 42.059 0.087 0.000 1.236 110 L HN 0.619 nan 8.230 nan 0.000 0.415 111 L N 4.376 125.720 121.223 0.201 0.000 2.329 111 L HA 0.703 5.046 4.340 0.005 0.000 0.279 111 L C -0.119 177.098 176.870 0.579 0.000 1.014 111 L CA -0.393 54.678 54.840 0.384 0.000 0.814 111 L CB 1.792 44.036 42.059 0.308 0.000 1.257 111 L HN 0.635 nan 8.230 nan 0.000 0.424 112 S N 1.863 117.876 115.700 0.523 0.000 2.632 112 S HA 0.446 4.918 4.470 0.005 0.000 0.289 112 S C -2.083 172.468 174.600 -0.081 0.000 1.115 112 S CA -1.019 57.344 58.200 0.271 0.000 0.889 112 S CB 2.373 65.666 63.200 0.154 0.000 1.116 112 S HN 0.355 nan 8.310 nan 0.000 0.486 113 P HA -0.065 nan 4.420 nan 0.000 0.216 113 P C 0.075 177.211 177.300 -0.273 0.000 1.150 113 P CA 1.409 64.018 63.100 -0.818 0.000 0.843 113 P CB 0.042 31.409 31.700 -0.554 0.000 0.787 114 Y N -2.095 118.159 120.300 -0.076 0.000 2.584 114 Y HA 0.442 4.994 4.550 0.004 0.000 0.254 114 Y C 0.763 176.757 175.900 0.157 0.000 1.177 114 Y CA -0.067 58.035 58.100 0.004 0.000 1.216 114 Y CB 0.553 38.919 38.460 -0.155 0.000 1.172 114 Y HN -0.170 nan 8.280 nan 0.000 0.529 115 S N -0.123 115.787 115.700 0.351 0.000 2.547 115 S HA 0.665 5.138 4.470 0.005 0.000 0.270 115 S C -1.788 172.969 174.600 0.261 0.000 1.150 115 S CA -0.524 57.824 58.200 0.246 0.000 0.850 115 S CB 0.885 64.155 63.200 0.117 0.000 1.118 115 S HN 0.183 nan 8.310 nan 0.000 0.461 116 Y N -0.557 119.765 120.300 0.035 0.000 2.597 116 Y HA 0.853 5.404 4.550 0.001 0.000 0.340 116 Y C -0.862 175.045 175.900 0.011 0.000 1.097 116 Y CA -0.959 57.157 58.100 0.028 0.000 1.037 116 Y CB 1.043 39.498 38.460 -0.009 0.000 1.305 116 Y HN 0.441 nan 8.280 nan 0.000 0.463 117 S N 0.909 116.722 115.700 0.187 0.000 2.526 117 S HA 0.736 5.209 4.470 0.005 0.000 0.293 117 S C -1.050 173.654 174.600 0.174 0.000 1.092 117 S CA -0.729 57.531 58.200 0.100 0.000 0.980 117 S CB 1.904 65.140 63.200 0.060 0.000 1.048 117 S HN 0.848 nan 8.310 nan 0.000 0.483 118 T N 1.065 115.700 114.554 0.135 0.000 2.909 118 T HA 0.741 5.094 4.350 0.005 0.000 0.299 118 T C -0.939 173.792 174.700 0.052 0.000 1.073 118 T CA -0.262 61.901 62.100 0.106 0.000 0.999 118 T CB 1.903 70.858 68.868 0.144 0.000 1.098 118 T HN 0.566 nan 8.240 nan 0.000 0.477 119 T N 1.266 115.833 114.554 0.022 0.000 2.841 119 T HA 0.808 5.161 4.350 0.005 0.000 0.296 119 T C -1.664 173.019 174.700 -0.028 0.000 1.166 119 T CA -0.262 61.839 62.100 0.001 0.000 1.007 119 T CB 1.401 70.270 68.868 0.001 0.000 1.253 119 T HN 0.985 nan 8.240 nan 0.000 0.511 120 A N 1.680 124.477 122.820 -0.038 0.000 2.371 120 A HA 0.779 5.102 4.320 0.005 0.000 0.311 120 A C -1.241 176.317 177.584 -0.045 0.000 1.068 120 A CA -0.524 51.475 52.037 -0.063 0.000 0.744 120 A CB 1.568 20.506 19.000 -0.102 0.000 1.239 120 A HN 0.685 nan 8.150 nan 0.000 0.435 121 V N 2.559 122.443 119.914 -0.050 0.000 2.409 121 V HA 0.503 4.626 4.120 0.005 0.000 0.291 121 V C -0.574 175.461 176.094 -0.099 0.000 1.020 121 V CA -0.455 61.811 62.300 -0.057 0.000 0.848 121 V CB 1.448 33.243 31.823 -0.045 0.000 0.990 121 V HN 0.646 nan 8.190 nan 0.000 0.430 122 V N 4.531 124.366 119.914 -0.132 0.000 2.407 122 V HA 0.637 4.760 4.120 0.005 0.000 0.291 122 V C 0.187 176.156 176.094 -0.208 0.000 1.018 122 V CA -0.333 61.806 62.300 -0.269 0.000 0.842 122 V CB 1.991 33.655 31.823 -0.266 0.000 0.996 122 V HN 1.015 nan 8.190 nan 0.000 0.426 123 T N 0.785 115.206 114.554 -0.222 0.000 2.924 123 T HA 0.541 4.894 4.350 0.005 0.000 0.291 123 T C -0.605 174.017 174.700 -0.129 0.000 1.045 123 T CA -0.827 61.193 62.100 -0.134 0.000 1.015 123 T CB 2.131 70.948 68.868 -0.085 0.000 1.103 123 T HN 0.415 nan 8.240 nan 0.000 0.496 124 N N 2.963 121.616 118.700 -0.078 0.000 2.469 124 N HA 0.433 5.176 4.740 0.005 0.000 0.253 124 N C -2.018 173.473 175.510 -0.032 0.000 0.970 124 N CA -1.523 51.494 53.050 -0.055 0.000 0.940 124 N CB 0.708 39.172 38.487 -0.039 0.000 1.128 124 N HN 0.645 nan 8.380 nan 0.000 0.503 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 125 P CB 0.000 31.705 31.700 0.009 0.000 0.726