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 3cn2_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 0.000 177.333 177.300 0.054 0.000 1.155 11 P CA 0.000 63.168 63.100 0.114 0.000 0.800 11 P CB 0.000 31.885 31.700 0.308 0.000 0.726 12 L N 1.429 122.573 121.223 -0.132 0.000 2.439 12 L HA 0.777 5.118 4.340 0.001 0.000 0.270 12 L C -1.095 175.697 176.870 -0.131 0.000 0.972 12 L CA -0.404 54.327 54.840 -0.181 0.000 0.836 12 L CB 2.198 43.953 42.059 -0.507 0.000 1.255 12 L HN 0.062 nan 8.230 nan 0.000 0.404 13 M N 5.374 124.912 119.600 -0.104 0.000 2.457 13 M HA 0.633 5.114 4.480 0.001 0.000 0.300 13 M C -1.926 174.277 176.300 -0.163 0.000 1.141 13 M CA -0.612 54.577 55.300 -0.184 0.000 0.901 13 M CB 2.224 34.694 32.600 -0.216 0.000 1.687 13 M HN 0.364 nan 8.290 nan 0.000 0.449 14 V N 4.357 124.152 119.914 -0.198 0.000 2.540 14 V HA 0.549 4.670 4.120 0.001 0.000 0.302 14 V C -0.590 175.401 176.094 -0.172 0.000 1.035 14 V CA -0.807 61.403 62.300 -0.151 0.000 0.873 14 V CB 1.983 33.732 31.823 -0.124 0.000 0.992 14 V HN 0.840 nan 8.190 nan 0.000 0.428 15 K N 3.477 123.797 120.400 -0.134 0.000 2.345 15 K HA 0.826 5.147 4.320 0.001 0.000 0.255 15 K C -1.822 174.711 176.600 -0.111 0.000 0.934 15 K CA -0.494 55.721 56.287 -0.121 0.000 0.801 15 K CB 2.188 34.631 32.500 -0.095 0.000 1.137 15 K HN 0.491 nan 8.250 nan 0.000 0.424 16 V N 5.485 125.322 119.914 -0.128 0.000 2.577 16 V HA 0.466 4.587 4.120 0.001 0.000 0.303 16 V C -0.638 175.365 176.094 -0.152 0.000 1.042 16 V CA -0.890 61.314 62.300 -0.160 0.000 0.872 16 V CB 1.525 33.202 31.823 -0.243 0.000 0.998 16 V HN 0.712 nan 8.190 nan 0.000 0.423 17 L N 3.043 124.199 121.223 -0.111 0.000 2.333 17 L HA 0.669 5.010 4.340 0.001 0.000 0.269 17 L C -0.791 176.051 176.870 -0.046 0.000 1.010 17 L CA -0.572 54.230 54.840 -0.063 0.000 0.818 17 L CB 2.298 44.351 42.059 -0.010 0.000 1.306 17 L HN 0.583 nan 8.230 nan 0.000 0.430 18 D N 1.148 121.552 120.400 0.008 0.000 2.392 18 D HA 0.354 4.995 4.640 0.001 0.000 0.228 18 D C 0.364 176.775 176.300 0.184 0.000 1.074 18 D CA -0.348 53.722 54.000 0.118 0.000 0.838 18 D CB 2.231 43.112 40.800 0.135 0.000 1.067 18 D HN 0.605 nan 8.370 nan 0.000 0.511 19 A N 3.320 126.287 122.820 0.246 0.000 2.167 19 A HA 0.029 4.350 4.320 0.001 0.000 0.214 19 A C 1.866 179.566 177.584 0.194 0.000 1.151 19 A CA 0.482 52.635 52.037 0.192 0.000 0.735 19 A CB 0.137 19.243 19.000 0.176 0.000 0.802 19 A HN 0.481 nan 8.150 nan 0.000 0.467 20 V N -0.392 119.689 119.914 0.279 0.000 2.379 20 V HA -0.117 4.004 4.120 0.001 0.000 0.243 20 V C 2.419 178.618 176.094 0.175 0.000 1.035 20 V CA 1.890 64.327 62.300 0.229 0.000 1.035 20 V CB -0.571 31.438 31.823 0.309 0.000 0.673 20 V HN 0.530 nan 8.190 nan 0.000 0.457 21 R N 0.147 120.760 120.500 0.189 0.000 2.254 21 R HA 0.291 4.632 4.340 0.001 0.000 0.195 21 R C 1.386 177.745 176.300 0.098 0.000 0.957 21 R CA 0.647 56.826 56.100 0.132 0.000 1.024 21 R CB 0.106 30.484 30.300 0.131 0.000 0.952 21 R HN 0.531 nan 8.270 nan 0.000 0.484 22 G N 1.905 110.765 108.800 0.101 0.000 2.324 22 G HA2 -0.273 3.687 3.960 0.001 0.000 0.292 22 G HA3 -0.273 3.687 3.960 0.001 0.000 0.292 22 G C -0.220 174.715 174.900 0.058 0.000 1.079 22 G CA 0.469 45.612 45.100 0.072 0.000 1.026 22 G HN 0.448 nan 8.290 nan 0.000 0.506 23 S N -1.302 114.434 115.700 0.060 0.000 2.596 23 S HA 0.886 5.357 4.470 0.001 0.000 0.270 23 S C -2.984 171.632 174.600 0.026 0.000 1.155 23 S CA -1.170 57.056 58.200 0.045 0.000 0.827 23 S CB 3.097 66.331 63.200 0.056 0.000 1.130 23 S HN 0.248 nan 8.310 nan 0.000 0.467 24 P HA 0.309 nan 4.420 nan 0.000 0.269 24 P C -0.779 176.500 177.300 -0.036 0.000 1.209 24 P CA -0.039 63.048 63.100 -0.022 0.000 0.776 24 P CB 0.186 31.877 31.700 -0.016 0.000 0.876 25 A N 4.266 127.004 122.820 -0.136 0.000 2.316 25 A HA 0.440 4.761 4.320 0.001 0.000 0.311 25 A C 0.353 177.831 177.584 -0.178 0.000 1.339 25 A CA -0.622 51.244 52.037 -0.284 0.000 0.960 25 A CB -0.695 17.865 19.000 -0.733 0.000 1.152 25 A HN 0.443 nan 8.150 nan 0.000 0.547 26 I N 1.868 122.443 120.570 0.009 0.000 2.440 26 I HA 0.201 4.372 4.170 0.001 0.000 0.294 26 I C 0.828 176.974 176.117 0.050 0.000 0.995 26 I CA -0.435 60.876 61.300 0.018 0.000 1.306 26 I CB 1.010 39.034 38.000 0.040 0.000 1.407 26 I HN 0.822 nan 8.210 nan 0.000 0.501 27 N N 2.868 121.571 118.700 0.005 0.000 2.754 27 N HA -0.152 4.589 4.740 0.001 0.000 0.248 27 N C -0.984 174.537 175.510 0.020 0.000 1.093 27 N CA 0.296 53.353 53.050 0.010 0.000 0.699 27 N CB -0.740 37.762 38.487 0.024 0.000 1.016 27 N HN 0.323 nan 8.380 nan 0.000 0.552 28 V N 0.521 120.411 119.914 -0.040 0.000 2.461 28 V HA 0.634 4.754 4.120 0.001 0.000 0.275 28 V C 1.084 177.140 176.094 -0.064 0.000 1.047 28 V CA -0.306 61.950 62.300 -0.073 0.000 0.955 28 V CB 1.082 32.767 31.823 -0.230 0.000 0.988 28 V HN 0.427 nan 8.190 nan 0.000 0.471 29 A N 5.489 128.296 122.820 -0.022 0.000 2.401 29 A HA 0.644 4.965 4.320 0.001 0.000 0.259 29 A C -0.375 177.190 177.584 -0.031 0.000 1.103 29 A CA -0.215 51.804 52.037 -0.030 0.000 0.789 29 A CB 0.513 19.547 19.000 0.057 0.000 1.035 29 A HN 0.720 nan 8.150 nan 0.000 0.491 30 V N 4.388 124.225 119.914 -0.128 0.000 2.577 30 V HA 0.380 4.501 4.120 0.001 0.000 0.303 30 V C -0.611 175.330 176.094 -0.254 0.000 1.042 30 V CA -0.578 61.657 62.300 -0.108 0.000 0.872 30 V CB 1.611 33.362 31.823 -0.121 0.000 0.998 30 V HN 0.964 nan 8.190 nan 0.000 0.423 31 H N 2.826 121.829 119.070 -0.112 0.000 2.529 31 H HA 0.651 5.209 4.556 0.002 0.000 0.348 31 H C -1.136 174.009 175.328 -0.305 0.000 1.079 31 H CA -0.501 55.406 56.048 -0.236 0.000 1.198 31 H CB 2.617 32.260 29.762 -0.198 0.000 1.521 31 H HN 0.415 nan 8.280 nan 0.000 0.514 32 V N 4.673 124.399 119.914 -0.313 0.000 2.459 32 V HA 0.344 4.465 4.120 0.001 0.000 0.295 32 V C -0.557 175.324 176.094 -0.356 0.000 1.029 32 V CA -0.621 61.588 62.300 -0.152 0.000 0.874 32 V CB 1.029 32.910 31.823 0.097 0.000 0.985 32 V HN 0.469 nan 8.190 nan 0.000 0.438 33 F N 2.653 122.674 119.950 0.119 0.000 2.579 33 F HA 0.763 5.290 4.527 0.001 0.000 0.324 33 F C 0.149 176.052 175.800 0.172 0.000 1.058 33 F CA -0.882 57.218 58.000 0.167 0.000 0.944 33 F CB 1.872 40.906 39.000 0.056 0.000 1.245 33 F HN 0.321 nan 8.300 nan 0.000 0.477 34 R N 1.548 122.263 120.500 0.357 0.000 2.628 34 R HA 0.362 4.703 4.340 0.001 0.000 0.288 34 R C -1.102 175.222 176.300 0.040 0.000 0.980 34 R CA -0.832 55.218 56.100 -0.084 0.000 0.891 34 R CB 1.557 31.601 30.300 -0.426 0.000 1.188 34 R HN 0.657 nan 8.270 nan 0.000 0.450 35 K N 2.495 122.770 120.400 -0.209 0.000 2.383 35 K HA 0.181 4.502 4.320 0.001 0.000 0.286 35 K C -0.242 176.183 176.600 -0.291 0.000 1.051 35 K CA 0.062 56.067 56.287 -0.469 0.000 0.974 35 K CB 1.239 33.300 32.500 -0.732 0.000 0.968 35 K HN 0.646 nan 8.250 nan 0.000 0.475 36 A N 2.620 125.306 122.820 -0.224 0.000 2.259 36 A HA 0.421 4.742 4.320 0.001 0.000 0.278 36 A C 1.147 178.639 177.584 -0.154 0.000 1.107 36 A CA 0.335 52.289 52.037 -0.138 0.000 0.828 36 A CB 0.537 19.490 19.000 -0.078 0.000 1.111 36 A HN 0.831 nan 8.150 nan 0.000 0.498 37 A N -0.226 122.532 122.820 -0.103 0.000 2.019 37 A HA -0.079 4.242 4.320 0.001 0.000 0.219 37 A C 1.184 178.710 177.584 -0.096 0.000 1.164 37 A CA 1.960 53.941 52.037 -0.093 0.000 0.644 37 A CB -0.613 18.350 19.000 -0.062 0.000 0.805 37 A HN 0.845 nan 8.150 nan 0.000 0.449 38 D N -2.081 118.262 120.400 -0.095 0.000 2.336 38 D HA 0.117 4.758 4.640 0.001 0.000 0.228 38 D C -0.268 175.955 176.300 -0.128 0.000 1.120 38 D CA 0.382 54.327 54.000 -0.092 0.000 0.839 38 D CB -0.232 40.528 40.800 -0.066 0.000 0.932 38 D HN 0.224 nan 8.370 nan 0.000 0.509 39 D N -0.437 119.853 120.400 -0.184 0.000 3.090 39 D HA -0.146 4.495 4.640 0.001 0.000 0.215 39 D C -0.269 175.827 176.300 -0.340 0.000 1.140 39 D CA 1.432 55.272 54.000 -0.266 0.000 0.937 39 D CB -1.796 38.883 40.800 -0.202 0.000 1.108 39 D HN 0.591 nan 8.370 nan 0.000 0.420 40 T N -3.167 111.224 114.554 -0.272 0.000 2.928 40 T HA 0.526 4.876 4.350 0.001 0.000 0.284 40 T C 0.181 174.718 174.700 -0.272 0.000 1.008 40 T CA -0.704 61.256 62.100 -0.234 0.000 1.057 40 T CB 1.127 69.947 68.868 -0.080 0.000 1.018 40 T HN 0.158 nan 8.240 nan 0.000 0.493 41 W N 1.624 122.886 121.300 -0.063 0.000 2.437 41 W HA 0.371 5.033 4.660 0.004 0.000 0.312 41 W C 0.584 177.154 176.519 0.084 0.000 1.242 41 W CA -0.676 56.647 57.345 -0.037 0.000 1.340 41 W CB 0.380 29.722 29.460 -0.197 0.000 1.327 41 W HN 0.638 nan 8.180 nan 0.000 0.476 42 E N 4.827 125.258 120.200 0.386 0.000 2.249 42 E HA 0.215 4.566 4.350 0.001 0.000 0.280 42 E C -2.122 174.749 176.600 0.452 0.000 1.016 42 E CA -2.057 54.541 56.400 0.331 0.000 0.830 42 E CB 0.933 30.749 29.700 0.193 0.000 1.081 42 E HN -0.037 nan 8.360 nan 0.000 0.395 43 P HA -0.081 nan 4.420 nan 0.000 0.265 43 P C -0.770 176.622 177.300 0.154 0.000 1.193 43 P CA 0.482 63.681 63.100 0.164 0.000 0.765 43 P CB 0.331 32.096 31.700 0.110 0.000 0.823 44 F N 3.160 123.057 119.950 -0.089 0.000 2.577 44 F HA 0.590 5.116 4.527 -0.002 0.000 0.276 44 F C 0.178 175.948 175.800 -0.049 0.000 1.032 44 F CA 0.579 58.579 58.000 0.000 0.000 1.297 44 F CB 0.445 39.519 39.000 0.122 0.000 1.061 44 F HN 0.401 nan 8.300 nan 0.000 0.680 45 A N -0.346 122.404 122.820 -0.116 0.000 2.566 45 A HA 0.644 4.965 4.320 0.001 0.000 0.290 45 A C -1.175 176.285 177.584 -0.207 0.000 1.071 45 A CA 0.033 51.945 52.037 -0.207 0.000 0.658 45 A CB 0.492 19.370 19.000 -0.202 0.000 1.285 45 A HN 0.567 nan 8.150 nan 0.000 0.427 46 S N -0.925 114.637 115.700 -0.231 0.000 2.588 46 S HA 0.973 5.444 4.470 0.001 0.000 0.269 46 S C -0.204 174.240 174.600 -0.261 0.000 1.157 46 S CA 0.118 58.123 58.200 -0.326 0.000 0.824 46 S CB 1.138 64.030 63.200 -0.513 0.000 1.126 46 S HN 2.725 nan 8.310 nan 0.000 0.464 47 G N 0.332 108.963 108.800 -0.280 0.000 2.427 47 G HA2 0.638 4.599 3.960 0.001 0.000 0.306 47 G HA3 0.638 4.599 3.960 0.001 0.000 0.306 47 G C -2.254 172.544 174.900 -0.171 0.000 1.280 47 G CA -0.600 44.386 45.100 -0.189 0.000 0.837 47 G HN 1.093 nan 8.290 nan 0.000 0.482 48 K N -1.126 119.205 120.400 -0.115 0.000 2.477 48 K HA 0.723 5.044 4.320 0.001 0.000 0.255 48 K C -0.181 176.372 176.600 -0.078 0.000 0.952 48 K CA -0.617 55.614 56.287 -0.094 0.000 0.826 48 K CB 1.881 34.341 32.500 -0.066 0.000 1.331 48 K HN 0.814 nan 8.250 nan 0.000 0.437 49 T N -0.527 113.976 114.554 -0.084 0.000 2.926 49 T HA 0.125 4.476 4.350 0.001 0.000 0.307 49 T C 0.717 175.390 174.700 -0.045 0.000 1.059 49 T CA -0.355 61.698 62.100 -0.079 0.000 1.122 49 T CB 0.756 69.559 68.868 -0.108 0.000 0.972 49 T HN 0.723 nan 8.240 nan 0.000 0.545 50 S N 1.787 117.471 115.700 -0.026 0.000 2.632 50 S HA 0.215 4.685 4.470 0.001 0.000 0.267 50 S C 1.120 175.716 174.600 -0.006 0.000 1.193 50 S CA -0.847 57.350 58.200 -0.006 0.000 1.003 50 S CB 0.349 63.562 63.200 0.022 0.000 1.073 50 S HN 0.745 nan 8.310 nan 0.000 0.553 51 E N 0.743 120.944 120.200 0.002 0.000 2.338 51 E HA -0.068 4.283 4.350 0.001 0.000 0.197 51 E C 1.853 178.455 176.600 0.003 0.000 1.007 51 E CA 1.160 57.562 56.400 0.003 0.000 0.849 51 E CB -0.390 29.313 29.700 0.004 0.000 0.774 51 E HN 0.754 nan 8.360 nan 0.000 0.506 52 S N -0.904 114.800 115.700 0.007 0.000 2.575 52 S HA 0.230 4.701 4.470 0.001 0.000 0.215 52 S C 1.556 176.150 174.600 -0.009 0.000 0.966 52 S CA 0.472 58.677 58.200 0.009 0.000 0.911 52 S CB 0.333 63.551 63.200 0.030 0.000 0.780 52 S HN 0.267 nan 8.310 nan 0.000 0.514 53 G N 0.627 109.409 108.800 -0.029 0.000 2.162 53 G HA2 -0.243 3.718 3.960 0.001 0.000 0.260 53 G HA3 -0.243 3.718 3.960 0.001 0.000 0.260 53 G C -0.275 174.574 174.900 -0.084 0.000 0.976 53 G CA 0.314 45.373 45.100 -0.068 0.000 0.655 53 G HN 0.627 nan 8.290 nan 0.000 0.533 54 E N -0.727 119.437 120.200 -0.060 0.000 2.202 54 E HA 0.652 5.003 4.350 0.001 0.000 0.272 54 E C -0.843 175.676 176.600 -0.135 0.000 0.951 54 E CA -1.038 55.286 56.400 -0.127 0.000 0.813 54 E CB 2.215 31.863 29.700 -0.086 0.000 1.151 54 E HN 0.185 nan 8.360 nan 0.000 0.398 55 L N 3.507 124.579 121.223 -0.252 0.000 2.342 55 L HA 0.314 4.655 4.340 0.001 0.000 0.276 55 L C -1.231 175.459 176.870 -0.301 0.000 0.997 55 L CA -0.331 54.395 54.840 -0.189 0.000 0.838 55 L CB 0.656 42.624 42.059 -0.152 0.000 1.224 55 L HN 0.551 nan 8.230 nan 0.000 0.416 56 H N 3.229 122.260 119.070 -0.064 0.000 2.651 56 H HA 0.576 5.122 4.556 -0.016 0.000 0.353 56 H C 0.718 176.005 175.328 -0.069 0.000 1.178 56 H CA -0.027 55.985 56.048 -0.061 0.000 1.224 56 H CB 2.021 31.754 29.762 -0.048 0.000 1.702 56 H HN 0.788 nan 8.280 nan 0.000 0.550 57 G N 0.883 109.721 108.800 0.063 0.000 2.143 57 G HA2 -0.263 3.698 3.960 0.001 0.000 0.248 57 G HA3 -0.263 3.698 3.960 0.001 0.000 0.248 57 G C 1.094 175.964 174.900 -0.050 0.000 0.991 57 G CA 0.532 45.634 45.100 0.003 0.000 0.689 57 G HN 0.536 nan 8.290 nan 0.000 0.522 58 L N -0.878 120.299 121.223 -0.077 0.000 2.083 58 L HA 0.177 4.518 4.340 0.001 0.000 0.209 58 L C 1.709 178.501 176.870 -0.130 0.000 1.083 58 L CA 2.021 56.795 54.840 -0.110 0.000 0.752 58 L CB -0.072 41.919 42.059 -0.114 0.000 0.899 58 L HN 0.467 nan 8.230 nan 0.000 0.433 59 T N -2.320 112.170 114.554 -0.107 0.000 2.731 59 T HA 0.426 4.777 4.350 0.001 0.000 0.300 59 T C -0.870 173.818 174.700 -0.021 0.000 1.283 59 T CA -0.256 61.797 62.100 -0.079 0.000 1.005 59 T CB 1.668 70.545 68.868 0.015 0.000 1.420 59 T HN 0.152 nan 8.240 nan 0.000 0.503 60 T N -0.731 113.851 114.554 0.048 0.000 2.930 60 T HA 0.546 4.896 4.350 0.001 0.000 0.290 60 T C 0.989 175.788 174.700 0.164 0.000 1.052 60 T CA -0.662 61.484 62.100 0.077 0.000 1.017 60 T CB 1.619 70.521 68.868 0.057 0.000 1.137 60 T HN 0.652 nan 8.240 nan 0.000 0.511 61 E N 0.611 120.899 120.200 0.146 0.000 2.065 61 E HA -0.234 4.117 4.350 0.001 0.000 0.201 61 E C 1.874 178.585 176.600 0.184 0.000 1.016 61 E CA 1.762 58.269 56.400 0.178 0.000 0.818 61 E CB -0.072 29.700 29.700 0.119 0.000 0.749 61 E HN 0.777 nan 8.360 nan 0.000 0.453 62 E N 0.326 120.608 120.200 0.137 0.000 2.077 62 E HA -0.218 4.133 4.350 0.001 0.000 0.193 62 E C 2.116 178.815 176.600 0.164 0.000 0.989 62 E CA 0.948 57.420 56.400 0.121 0.000 0.800 62 E CB 0.018 29.768 29.700 0.083 0.000 0.746 62 E HN 0.251 nan 8.360 nan 0.000 0.452 63 E N -0.222 120.101 120.200 0.205 0.000 2.158 63 E HA -0.118 4.232 4.350 0.001 0.000 0.191 63 E C 0.227 177.128 176.600 0.501 0.000 0.982 63 E CA 0.050 56.615 56.400 0.274 0.000 0.823 63 E CB 0.124 29.928 29.700 0.174 0.000 0.766 63 E HN 0.036 nan 8.360 nan 0.000 0.468 64 F N 3.361 123.479 119.950 0.279 0.000 2.626 64 F HA 0.146 4.675 4.527 0.003 0.000 0.353 64 F C 0.068 175.952 175.800 0.141 0.000 1.230 64 F CA -1.169 56.964 58.000 0.222 0.000 1.298 64 F CB -0.460 38.609 39.000 0.115 0.000 1.670 64 F HN -0.211 nan 8.300 nan 0.000 0.633 65 V N 0.514 120.518 119.914 0.150 0.000 3.441 65 V HA 0.318 4.439 4.120 0.001 0.000 0.300 65 V C 0.760 176.809 176.094 -0.074 0.000 1.062 65 V CA -1.042 61.275 62.300 0.029 0.000 1.064 65 V CB 0.599 32.474 31.823 0.086 0.000 1.197 65 V HN 0.420 nan 8.190 nan 0.000 0.451 66 E N 0.697 120.861 120.200 -0.061 0.000 2.437 66 E HA 0.438 4.789 4.350 0.001 0.000 0.263 66 E C 0.056 176.626 176.600 -0.050 0.000 1.030 66 E CA 1.266 57.629 56.400 -0.061 0.000 0.934 66 E CB 0.562 30.238 29.700 -0.041 0.000 0.943 66 E HN 1.316 nan 8.360 nan 0.000 0.444 67 G N 2.656 111.423 108.800 -0.056 0.000 2.315 67 G HA2 0.244 4.204 3.960 0.001 0.000 0.294 67 G HA3 0.244 4.204 3.960 0.001 0.000 0.294 67 G C -1.209 173.541 174.900 -0.249 0.000 1.300 67 G CA -0.767 44.194 45.100 -0.231 0.000 0.843 67 G HN 0.466 nan 8.290 nan 0.000 0.527 68 I N 0.862 121.213 120.570 -0.365 0.000 2.321 68 I HA 0.448 4.619 4.170 0.001 0.000 0.291 68 I C -0.896 175.012 176.117 -0.348 0.000 0.998 68 I CA -0.577 60.578 61.300 -0.242 0.000 1.227 68 I CB 1.105 39.024 38.000 -0.135 0.000 1.368 68 I HN 0.366 nan 8.210 nan 0.000 0.466 69 Y N 4.980 125.091 120.300 -0.314 0.000 2.468 69 Y HA 0.494 5.048 4.550 0.006 0.000 0.342 69 Y C -0.020 175.679 175.900 -0.334 0.000 1.021 69 Y CA -0.861 57.032 58.100 -0.344 0.000 1.079 69 Y CB 1.925 39.966 38.460 -0.698 0.000 1.226 69 Y HN 0.394 nan 8.280 nan 0.000 0.460 70 K N 1.903 122.248 120.400 -0.091 0.000 2.376 70 K HA 0.691 5.012 4.320 0.001 0.000 0.257 70 K C -2.028 174.576 176.600 0.006 0.000 0.939 70 K CA -0.591 55.562 56.287 -0.222 0.000 0.809 70 K CB 1.267 33.254 32.500 -0.856 0.000 1.121 70 K HN 0.527 nan 8.250 nan 0.000 0.425 71 V N 4.415 124.376 119.914 0.078 0.000 2.328 71 V HA 0.215 4.336 4.120 0.001 0.000 0.278 71 V C -0.341 175.768 176.094 0.024 0.000 1.021 71 V CA -0.634 61.719 62.300 0.088 0.000 0.838 71 V CB 1.086 32.996 31.823 0.144 0.000 0.999 71 V HN 0.809 nan 8.190 nan 0.000 0.447 72 E N 5.847 126.063 120.200 0.025 0.000 2.109 72 E HA 0.492 4.842 4.350 0.001 0.000 0.278 72 E C -1.114 175.477 176.600 -0.015 0.000 0.954 72 E CA -0.558 55.814 56.400 -0.047 0.000 0.779 72 E CB 1.066 30.732 29.700 -0.056 0.000 1.093 72 E HN 0.657 nan 8.360 nan 0.000 0.401 73 I N 4.101 124.640 120.570 -0.050 0.000 2.339 73 I HA 0.147 4.318 4.170 0.001 0.000 0.290 73 I C -0.434 175.680 176.117 -0.004 0.000 0.994 73 I CA -0.808 60.461 61.300 -0.051 0.000 1.191 73 I CB 1.433 39.360 38.000 -0.122 0.000 1.343 73 I HN 0.415 nan 8.210 nan 0.000 0.458 74 D N 5.144 125.563 120.400 0.032 0.000 2.619 74 D HA 0.029 4.670 4.640 0.001 0.000 0.224 74 D C 1.642 177.985 176.300 0.071 0.000 1.133 74 D CA 0.081 54.133 54.000 0.087 0.000 1.017 74 D CB 0.619 41.486 40.800 0.111 0.000 1.077 74 D HN 0.634 nan 8.370 nan 0.000 0.503 75 T N -1.653 112.945 114.554 0.074 0.000 2.821 75 T HA -0.201 4.150 4.350 0.001 0.000 0.267 75 T C 1.754 176.597 174.700 0.237 0.000 1.046 75 T CA 0.738 62.898 62.100 0.099 0.000 1.139 75 T CB 0.177 69.132 68.868 0.145 0.000 0.871 75 T HN 0.208 nan 8.240 nan 0.000 0.454 76 K N 0.993 121.528 120.400 0.225 0.000 2.057 76 K HA -0.074 4.247 4.320 0.001 0.000 0.207 76 K C 2.540 179.250 176.600 0.184 0.000 1.049 76 K CA 1.470 57.895 56.287 0.229 0.000 0.931 76 K CB -0.314 32.259 32.500 0.122 0.000 0.714 76 K HN 0.355 nan 8.250 nan 0.000 0.440 77 S N 0.096 115.875 115.700 0.131 0.000 2.368 77 S HA -0.168 4.303 4.470 0.001 0.000 0.225 77 S C 1.565 176.206 174.600 0.069 0.000 1.030 77 S CA 1.205 59.460 58.200 0.091 0.000 0.999 77 S CB -0.510 62.737 63.200 0.079 0.000 0.844 77 S HN 0.427 nan 8.310 nan 0.000 0.459 78 Y N 0.952 121.205 120.300 -0.078 0.000 2.081 78 Y HA -0.245 4.311 4.550 0.009 0.000 0.280 78 Y C 1.901 177.685 175.900 -0.193 0.000 1.163 78 Y CA 1.489 59.461 58.100 -0.213 0.000 1.135 78 Y CB -0.623 37.592 38.460 -0.409 0.000 0.970 78 Y HN 0.297 nan 8.280 nan 0.000 0.498 79 W N 0.524 121.826 121.300 0.003 0.000 2.388 79 W HA -0.087 4.575 4.660 0.003 0.000 0.294 79 W C 2.442 178.911 176.519 -0.084 0.000 1.212 79 W CA 1.103 58.410 57.345 -0.063 0.000 1.271 79 W CB -0.164 29.336 29.460 0.066 0.000 1.126 79 W HN -0.103 nan 8.180 nan 0.000 0.535 80 K N 0.117 120.629 120.400 0.188 0.000 2.147 80 K HA -0.121 4.200 4.320 0.001 0.000 0.205 80 K C 2.153 178.776 176.600 0.038 0.000 1.049 80 K CA 1.300 57.650 56.287 0.104 0.000 0.936 80 K CB -0.417 32.131 32.500 0.079 0.000 0.722 80 K HN 0.098 nan 8.250 nan 0.000 0.446 81 A N 0.847 123.650 122.820 -0.028 0.000 2.121 81 A HA -0.052 4.269 4.320 0.001 0.000 0.218 81 A C 1.725 179.262 177.584 -0.079 0.000 1.154 81 A CA 0.971 52.966 52.037 -0.069 0.000 0.679 81 A CB -0.316 18.620 19.000 -0.107 0.000 0.795 81 A HN 0.178 nan 8.150 nan 0.000 0.458 82 L N -1.356 119.821 121.223 -0.076 0.000 2.592 82 L HA 0.255 4.596 4.340 0.001 0.000 0.227 82 L C 1.465 178.368 176.870 0.055 0.000 1.127 82 L CA 0.443 55.273 54.840 -0.017 0.000 0.884 82 L CB -0.173 41.875 42.059 -0.018 0.000 1.065 82 L HN 0.510 nan 8.230 nan 0.000 0.457 83 G N 1.249 110.082 108.800 0.056 0.000 2.137 83 G HA2 -0.269 3.692 3.960 0.001 0.000 0.237 83 G HA3 -0.269 3.692 3.960 0.001 0.000 0.237 83 G C -0.056 174.888 174.900 0.073 0.000 1.002 83 G CA -0.178 44.956 45.100 0.056 0.000 0.702 83 G HN 0.297 nan 8.290 nan 0.000 0.515 84 I N 1.001 121.639 120.570 0.114 0.000 2.378 84 I HA 0.472 4.642 4.170 0.001 0.000 0.291 84 I C 0.498 176.668 176.117 0.088 0.000 0.992 84 I CA -0.679 60.677 61.300 0.093 0.000 1.154 84 I CB 2.077 40.135 38.000 0.097 0.000 1.315 84 I HN 0.096 nan 8.210 nan 0.000 0.448 85 S N 8.302 124.027 115.700 0.042 0.000 2.399 85 S HA 0.453 4.923 4.470 0.001 0.000 0.301 85 S C -2.081 172.484 174.600 -0.059 0.000 1.093 85 S CA -1.222 56.990 58.200 0.020 0.000 1.077 85 S CB 0.170 63.385 63.200 0.025 0.000 0.980 85 S HN 0.380 nan 8.310 nan 0.000 0.494 86 P HA 0.304 nan 4.420 nan 0.000 0.284 86 P C 0.448 177.538 177.300 -0.349 0.000 1.287 86 P CA -0.733 62.202 63.100 -0.274 0.000 0.824 86 P CB 0.653 32.292 31.700 -0.101 0.000 1.180 87 F N 0.352 119.853 119.950 -0.749 0.000 2.118 87 F HA 0.035 4.562 4.527 -0.000 0.000 0.293 87 F C 1.007 176.533 175.800 -0.456 0.000 1.102 87 F CA 1.094 58.635 58.000 -0.766 0.000 1.247 87 F CB -0.803 37.586 39.000 -1.020 0.000 1.017 87 F HN 0.280 nan 8.300 nan 0.000 0.475 88 H N 0.407 119.422 119.070 -0.091 0.000 2.551 88 H HA 0.165 4.724 4.556 0.004 0.000 0.358 88 H C 1.267 176.504 175.328 -0.152 0.000 1.151 88 H CA -0.098 55.877 56.048 -0.120 0.000 1.374 88 H CB 0.656 30.516 29.762 0.163 0.000 1.473 88 H HN 0.058 nan 8.280 nan 0.000 0.574 89 E N 1.134 121.240 120.200 -0.157 0.000 2.107 89 E HA -0.056 4.295 4.350 0.001 0.000 0.191 89 E C -0.054 176.462 176.600 -0.140 0.000 0.982 89 E CA 1.157 57.415 56.400 -0.237 0.000 0.809 89 E CB 0.058 29.483 29.700 -0.457 0.000 0.756 89 E HN 0.782 nan 8.360 nan 0.000 0.459 90 H N -3.066 116.041 119.070 0.061 0.000 2.887 90 H HA 0.649 5.206 4.556 0.000 0.000 0.290 90 H C -1.420 173.847 175.328 -0.102 0.000 1.429 90 H CA -0.743 55.299 56.048 -0.010 0.000 1.137 90 H CB 0.687 30.434 29.762 -0.024 0.000 1.824 90 H HN -0.012 nan 8.280 nan 0.000 0.520 91 A N 0.473 123.263 122.820 -0.050 0.000 2.318 91 A HA 0.619 4.940 4.320 0.001 0.000 0.317 91 A C -0.921 176.601 177.584 -0.102 0.000 1.159 91 A CA -0.741 51.068 52.037 -0.380 0.000 0.799 91 A CB 0.641 19.031 19.000 -1.016 0.000 1.194 91 A HN 0.625 nan 8.150 nan 0.000 0.479 92 E N 1.039 121.252 120.200 0.021 0.000 2.199 92 E HA 0.559 4.909 4.350 0.001 0.000 0.269 92 E C -1.315 175.324 176.600 0.064 0.000 0.899 92 E CA -0.807 55.600 56.400 0.011 0.000 0.772 92 E CB 2.548 32.251 29.700 0.005 0.000 1.155 92 E HN 0.328 nan 8.360 nan 0.000 0.408 93 V N 3.199 123.157 119.914 0.073 0.000 2.407 93 V HA 0.329 4.450 4.120 0.001 0.000 0.291 93 V C -0.642 175.601 176.094 0.250 0.000 1.018 93 V CA -0.793 61.605 62.300 0.162 0.000 0.842 93 V CB 1.611 33.524 31.823 0.151 0.000 0.996 93 V HN 0.426 nan 8.190 nan 0.000 0.426 94 V N 6.541 126.611 119.914 0.259 0.000 2.487 94 V HA 0.740 4.860 4.120 0.001 0.000 0.298 94 V C -0.622 175.686 176.094 0.357 0.000 1.028 94 V CA -0.562 61.876 62.300 0.229 0.000 0.860 94 V CB 1.374 33.294 31.823 0.161 0.000 0.991 94 V HN 0.829 nan 8.190 nan 0.000 0.427 95 F N 0.906 120.932 119.950 0.127 0.000 2.678 95 F HA 0.714 5.248 4.527 0.010 0.000 0.308 95 F C -0.392 175.472 175.800 0.107 0.000 1.118 95 F CA -0.867 57.192 58.000 0.099 0.000 0.959 95 F CB 1.156 40.194 39.000 0.064 0.000 1.305 95 F HN 0.258 nan 8.300 nan 0.000 0.443 96 T N 2.367 117.027 114.554 0.176 0.000 2.869 96 T HA 0.681 5.032 4.350 0.001 0.000 0.295 96 T C -0.103 174.687 174.700 0.150 0.000 0.987 96 T CA 0.127 62.275 62.100 0.080 0.000 1.109 96 T CB 0.977 69.891 68.868 0.077 0.000 0.932 96 T HN 0.930 nan 8.240 nan 0.000 0.518 97 A N 3.386 126.215 122.820 0.014 0.000 2.374 97 A HA 0.683 5.004 4.320 0.001 0.000 0.317 97 A C 0.543 178.080 177.584 -0.078 0.000 1.094 97 A CA -0.874 51.094 52.037 -0.115 0.000 0.765 97 A CB 0.521 19.147 19.000 -0.623 0.000 1.268 97 A HN 0.833 nan 8.150 nan 0.000 0.438 98 N N 0.773 119.512 118.700 0.064 0.000 2.741 98 N HA -0.167 4.574 4.740 0.001 0.000 0.250 98 N C 0.242 175.763 175.510 0.018 0.000 1.115 98 N CA 1.289 54.352 53.050 0.021 0.000 0.724 98 N CB -0.807 37.595 38.487 -0.142 0.000 1.090 98 N HN 0.939 nan 8.380 nan 0.000 0.558 99 D N -1.201 119.227 120.400 0.047 0.000 2.355 99 D HA 0.034 4.675 4.640 0.001 0.000 0.218 99 D C 0.287 176.605 176.300 0.030 0.000 1.004 99 D CA 0.335 54.352 54.000 0.028 0.000 0.880 99 D CB -0.015 40.804 40.800 0.032 0.000 0.911 99 D HN 0.104 nan 8.370 nan 0.000 0.528 100 S N -0.087 115.637 115.700 0.040 0.000 2.624 100 S HA 0.556 5.027 4.470 0.001 0.000 0.246 100 S C 0.502 175.117 174.600 0.025 0.000 1.072 100 S CA -0.114 58.104 58.200 0.029 0.000 1.045 100 S CB 0.832 64.050 63.200 0.031 0.000 0.851 100 S HN 0.740 nan 8.310 nan 0.000 0.480 101 G N 2.689 111.504 108.800 0.024 0.000 2.663 101 G HA2 -0.074 3.886 3.960 0.001 0.000 0.686 101 G HA3 -0.074 3.886 3.960 0.001 0.000 0.686 101 G C -3.496 171.423 174.900 0.032 0.000 1.288 101 G CA -1.383 43.731 45.100 0.022 0.000 0.836 101 G HN 0.096 nan 8.290 nan 0.000 0.584 102 P HA 0.383 nan 4.420 nan 0.000 0.268 102 P C -0.142 177.189 177.300 0.052 0.000 1.204 102 P CA 0.152 63.287 63.100 0.058 0.000 0.768 102 P CB 0.645 32.385 31.700 0.065 0.000 0.842 103 R N 2.485 123.038 120.500 0.087 0.000 2.888 103 R HA 0.523 4.864 4.340 0.001 0.000 0.264 103 R C 0.185 176.465 176.300 -0.034 0.000 1.045 103 R CA -0.977 55.080 56.100 -0.071 0.000 0.962 103 R CB 1.724 31.835 30.300 -0.314 0.000 1.210 103 R HN 0.456 nan 8.270 nan 0.000 0.479 104 R N 1.077 121.463 120.500 -0.190 0.000 2.393 104 R HA 0.438 4.779 4.340 0.001 0.000 0.310 104 R C -0.881 175.244 176.300 -0.291 0.000 0.968 104 R CA -0.545 55.510 56.100 -0.074 0.000 0.867 104 R CB 1.220 31.502 30.300 -0.029 0.000 1.124 104 R HN 0.443 nan 8.270 nan 0.000 0.450 105 Y N 0.206 120.538 120.300 0.054 0.000 2.350 105 Y HA 0.279 4.828 4.550 -0.002 0.000 0.338 105 Y C 0.165 176.023 175.900 -0.069 0.000 0.961 105 Y CA -0.663 57.429 58.100 -0.013 0.000 1.100 105 Y CB 2.467 40.937 38.460 0.017 0.000 1.179 105 Y HN 0.395 nan 8.280 nan 0.000 0.454 106 T N 5.212 119.777 114.554 0.018 0.000 2.770 106 T HA 0.491 4.842 4.350 0.001 0.000 0.283 106 T C -0.465 174.201 174.700 -0.057 0.000 0.988 106 T CA -0.522 61.558 62.100 -0.032 0.000 0.957 106 T CB 0.429 69.270 68.868 -0.046 0.000 0.930 106 T HN 0.262 nan 8.240 nan 0.000 0.443 107 I N 3.417 123.940 120.570 -0.078 0.000 2.307 107 I HA 0.543 4.714 4.170 0.001 0.000 0.289 107 I C 0.425 176.498 176.117 -0.074 0.000 1.021 107 I CA -0.931 60.312 61.300 -0.094 0.000 1.224 107 I CB 0.448 38.389 38.000 -0.097 0.000 1.376 107 I HN 0.651 nan 8.210 nan 0.000 0.470 108 A N 5.603 128.389 122.820 -0.056 0.000 2.324 108 A HA 0.935 5.256 4.320 0.001 0.000 0.330 108 A C -0.369 177.201 177.584 -0.023 0.000 1.165 108 A CA -0.503 51.507 52.037 -0.045 0.000 0.813 108 A CB 1.457 20.437 19.000 -0.033 0.000 1.197 108 A HN 0.808 nan 8.150 nan 0.000 0.484 109 A N 1.425 124.227 122.820 -0.030 0.000 2.398 109 A HA 0.641 4.961 4.320 0.001 0.000 0.301 109 A C -1.387 176.202 177.584 0.008 0.000 1.041 109 A CA -0.402 51.636 52.037 0.001 0.000 0.711 109 A CB 1.173 20.142 19.000 -0.052 0.000 1.240 109 A HN 1.568 nan 8.150 nan 0.000 0.420 110 L N 3.458 124.725 121.223 0.072 0.000 2.298 110 L HA 0.674 5.014 4.340 0.001 0.000 0.284 110 L C -1.215 175.759 176.870 0.174 0.000 1.013 110 L CA -0.242 54.652 54.840 0.090 0.000 0.824 110 L CB 0.743 42.853 42.059 0.085 0.000 1.221 110 L HN 0.612 nan 8.230 nan 0.000 0.418 111 L N 4.394 125.735 121.223 0.197 0.000 2.317 111 L HA 0.684 5.025 4.340 0.001 0.000 0.281 111 L C 0.020 177.234 176.870 0.572 0.000 1.024 111 L CA -0.365 54.705 54.840 0.382 0.000 0.810 111 L CB 1.693 43.944 42.059 0.321 0.000 1.240 111 L HN 0.631 nan 8.230 nan 0.000 0.427 112 S N 1.849 117.856 115.700 0.512 0.000 2.632 112 S HA 0.450 4.921 4.470 0.001 0.000 0.289 112 S C -2.075 172.477 174.600 -0.080 0.000 1.115 112 S CA -1.009 57.346 58.200 0.259 0.000 0.889 112 S CB 2.345 65.631 63.200 0.144 0.000 1.116 112 S HN 0.356 nan 8.310 nan 0.000 0.486 113 P HA -0.041 nan 4.420 nan 0.000 0.216 113 P C 0.037 177.202 177.300 -0.224 0.000 1.150 113 P CA 1.352 63.972 63.100 -0.799 0.000 0.837 113 P CB 0.056 31.420 31.700 -0.560 0.000 0.786 114 Y N -2.033 118.220 120.300 -0.078 0.000 2.636 114 Y HA 0.456 5.006 4.550 0.000 0.000 0.260 114 Y C 0.645 176.642 175.900 0.161 0.000 1.177 114 Y CA -0.086 58.020 58.100 0.009 0.000 1.209 114 Y CB 0.596 38.962 38.460 -0.156 0.000 1.166 114 Y HN -0.181 nan 8.280 nan 0.000 0.531 115 S N 0.020 115.934 115.700 0.356 0.000 2.547 115 S HA 0.639 5.110 4.470 0.001 0.000 0.270 115 S C -1.803 172.952 174.600 0.259 0.000 1.150 115 S CA -0.529 57.815 58.200 0.238 0.000 0.850 115 S CB 0.756 64.021 63.200 0.109 0.000 1.118 115 S HN 0.190 nan 8.310 nan 0.000 0.461 116 Y N -0.270 120.060 120.300 0.051 0.000 2.597 116 Y HA 0.851 5.400 4.550 -0.002 0.000 0.340 116 Y C -0.797 175.115 175.900 0.020 0.000 1.097 116 Y CA -0.964 57.159 58.100 0.039 0.000 1.037 116 Y CB 1.140 39.604 38.460 0.006 0.000 1.305 116 Y HN 0.424 nan 8.280 nan 0.000 0.463 117 S N 1.226 117.037 115.700 0.185 0.000 2.482 117 S HA 0.700 5.171 4.470 0.001 0.000 0.303 117 S C -0.917 173.785 174.600 0.170 0.000 1.091 117 S CA -0.714 57.551 58.200 0.109 0.000 1.057 117 S CB 1.764 65.001 63.200 0.062 0.000 1.031 117 S HN 0.817 nan 8.310 nan 0.000 0.485 118 T N 1.356 115.994 114.554 0.140 0.000 2.900 118 T HA 0.724 5.074 4.350 0.001 0.000 0.295 118 T C -0.886 173.846 174.700 0.053 0.000 1.044 118 T CA -0.277 61.889 62.100 0.109 0.000 0.995 118 T CB 1.816 70.775 68.868 0.151 0.000 1.072 118 T HN 0.563 nan 8.240 nan 0.000 0.473 119 T N 1.527 116.093 114.554 0.020 0.000 2.864 119 T HA 0.798 5.149 4.350 0.001 0.000 0.299 119 T C -1.608 173.072 174.700 -0.033 0.000 1.166 119 T CA -0.288 61.811 62.100 -0.002 0.000 1.007 119 T CB 1.398 70.266 68.868 0.000 0.000 1.219 119 T HN 0.964 nan 8.240 nan 0.000 0.506 120 A N 1.744 124.538 122.820 -0.043 0.000 2.365 120 A HA 0.786 5.107 4.320 0.001 0.000 0.318 120 A C -1.207 176.349 177.584 -0.047 0.000 1.091 120 A CA -0.538 51.458 52.037 -0.068 0.000 0.763 120 A CB 1.540 20.480 19.000 -0.101 0.000 1.248 120 A HN 0.698 nan 8.150 nan 0.000 0.442 121 V N 2.733 122.615 119.914 -0.053 0.000 2.378 121 V HA 0.449 4.569 4.120 0.001 0.000 0.288 121 V C -0.555 175.480 176.094 -0.098 0.000 1.016 121 V CA -0.473 61.792 62.300 -0.059 0.000 0.840 121 V CB 1.305 33.099 31.823 -0.047 0.000 0.994 121 V HN 0.635 nan 8.190 nan 0.000 0.431 122 V N 4.550 124.387 119.914 -0.128 0.000 2.409 122 V HA 0.663 4.784 4.120 0.001 0.000 0.291 122 V C 0.292 176.267 176.094 -0.198 0.000 1.020 122 V CA -0.331 61.814 62.300 -0.258 0.000 0.848 122 V CB 1.911 33.581 31.823 -0.254 0.000 0.990 122 V HN 0.997 nan 8.190 nan 0.000 0.430 123 T N 0.726 115.149 114.554 -0.218 0.000 2.908 123 T HA 0.525 4.876 4.350 0.001 0.000 0.290 123 T C -0.586 174.037 174.700 -0.129 0.000 1.034 123 T CA -0.836 61.184 62.100 -0.132 0.000 1.010 123 T CB 2.079 70.895 68.868 -0.086 0.000 1.068 123 T HN 0.422 nan 8.240 nan 0.000 0.481 124 N N 3.080 121.733 118.700 -0.078 0.000 2.469 124 N HA 0.432 5.173 4.740 0.001 0.000 0.253 124 N C -1.911 173.581 175.510 -0.031 0.000 0.970 124 N CA -1.484 51.534 53.050 -0.054 0.000 0.940 124 N CB 0.697 39.161 38.487 -0.038 0.000 1.128 124 N HN 0.659 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 63.097 63.100 -0.006 0.000 0.800 125 P CB 0.000 31.705 31.700 0.009 0.000 0.726