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 5ttr_1_D DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGEPHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTNP 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.010 174.990 0.033 0.000 1.270 10 C CA 0.000 59.029 59.018 0.019 0.000 1.963 10 C CB 0.000 27.741 27.740 0.001 0.000 2.134 11 P HA -0.047 nan 4.420 nan 0.000 0.217 11 P C 0.197 177.555 177.300 0.097 0.000 1.150 11 P CA 1.043 64.242 63.100 0.166 0.000 0.832 11 P CB 0.453 32.370 31.700 0.363 0.000 0.787 12 L N -0.286 120.862 121.223 -0.126 0.000 2.349 12 L HA 0.476 4.816 4.340 0.000 0.000 0.278 12 L C -0.744 176.052 176.870 -0.122 0.000 0.996 12 L CA -0.654 54.071 54.840 -0.192 0.000 0.825 12 L CB 1.153 42.882 42.059 -0.549 0.000 1.243 12 L HN -0.217 nan 8.230 nan 0.000 0.412 13 M N 5.183 124.736 119.600 -0.078 0.000 2.395 13 M HA 0.604 5.084 4.480 0.000 0.000 0.307 13 M C -1.274 174.968 176.300 -0.096 0.000 1.091 13 M CA -0.819 54.430 55.300 -0.084 0.000 0.919 13 M CB 2.381 34.947 32.600 -0.057 0.000 1.662 13 M HN 0.218 nan 8.290 nan 0.000 0.440 14 V N 3.081 122.922 119.914 -0.122 0.000 2.444 14 V HA 0.498 4.618 4.120 0.000 0.000 0.294 14 V C -0.374 175.639 176.094 -0.135 0.000 1.022 14 V CA -0.780 61.447 62.300 -0.122 0.000 0.850 14 V CB 1.868 33.616 31.823 -0.125 0.000 0.992 14 V HN 0.638 nan 8.190 nan 0.000 0.426 15 K N 3.720 124.052 120.400 -0.113 0.000 2.358 15 K HA 0.637 4.958 4.320 0.000 0.000 0.260 15 K C -1.293 175.239 176.600 -0.112 0.000 0.956 15 K CA -0.421 55.797 56.287 -0.115 0.000 0.834 15 K CB 1.977 34.427 32.500 -0.083 0.000 1.102 15 K HN 0.468 nan 8.250 nan 0.000 0.431 16 V N 5.311 125.140 119.914 -0.141 0.000 2.417 16 V HA 0.434 4.554 4.120 0.000 0.000 0.291 16 V C -0.441 175.559 176.094 -0.157 0.000 1.024 16 V CA -0.970 61.232 62.300 -0.164 0.000 0.861 16 V CB 1.485 33.165 31.823 -0.239 0.000 0.985 16 V HN 0.515 nan 8.190 nan 0.000 0.436 17 L N 3.491 124.646 121.223 -0.113 0.000 2.354 17 L HA 0.608 4.949 4.340 0.000 0.000 0.269 17 L C -0.236 176.610 176.870 -0.040 0.000 1.005 17 L CA -0.196 54.604 54.840 -0.067 0.000 0.819 17 L CB 1.938 43.984 42.059 -0.020 0.000 1.311 17 L HN 0.618 nan 8.230 nan 0.000 0.423 18 D N 1.647 122.053 120.400 0.010 0.000 2.373 18 D HA 0.392 5.032 4.640 0.000 0.000 0.227 18 D C 0.149 176.553 176.300 0.174 0.000 1.091 18 D CA -0.135 53.938 54.000 0.123 0.000 0.840 18 D CB 2.027 42.920 40.800 0.155 0.000 1.060 18 D HN 0.647 nan 8.370 nan 0.000 0.502 19 A N 3.400 126.351 122.820 0.219 0.000 2.251 19 A HA 0.066 4.386 4.320 0.000 0.000 0.209 19 A C 1.814 179.502 177.584 0.174 0.000 1.187 19 A CA 0.175 52.312 52.037 0.166 0.000 0.823 19 A CB 0.286 19.373 19.000 0.146 0.000 0.846 19 A HN 0.479 nan 8.150 nan 0.000 0.486 20 V N -0.124 119.940 119.914 0.250 0.000 2.426 20 V HA -0.087 4.034 4.120 0.000 0.000 0.242 20 V C 2.269 178.469 176.094 0.177 0.000 1.036 20 V CA 1.637 64.067 62.300 0.217 0.000 1.044 20 V CB -0.457 31.555 31.823 0.314 0.000 0.688 20 V HN 0.544 nan 8.190 nan 0.000 0.462 21 R N 0.136 120.753 120.500 0.195 0.000 2.334 21 R HA 0.290 4.630 4.340 0.000 0.000 0.216 21 R C 1.291 177.651 176.300 0.100 0.000 0.905 21 R CA 0.638 56.820 56.100 0.136 0.000 1.064 21 R CB 0.332 30.714 30.300 0.136 0.000 1.046 21 R HN 0.512 nan 8.270 nan 0.000 0.508 22 G N 2.288 111.148 108.800 0.099 0.000 2.298 22 G HA2 -0.288 3.672 3.960 0.000 0.000 0.287 22 G HA3 -0.288 3.672 3.960 0.000 0.000 0.287 22 G C -0.127 174.806 174.900 0.056 0.000 1.075 22 G CA 0.577 45.718 45.100 0.069 0.000 0.960 22 G HN 0.479 nan 8.290 nan 0.000 0.502 23 S N -1.847 113.887 115.700 0.058 0.000 2.615 23 S HA 0.862 5.333 4.470 0.000 0.000 0.269 23 S C -3.257 171.354 174.600 0.018 0.000 1.161 23 S CA -1.197 57.026 58.200 0.038 0.000 0.817 23 S CB 2.588 65.818 63.200 0.049 0.000 1.131 23 S HN 0.155 nan 8.310 nan 0.000 0.467 24 P HA 0.378 nan 4.420 nan 0.000 0.269 24 P C -0.911 176.353 177.300 -0.061 0.000 1.209 24 P CA -0.118 62.956 63.100 -0.043 0.000 0.776 24 P CB 0.209 31.886 31.700 -0.038 0.000 0.876 25 A N 4.455 127.170 122.820 -0.176 0.000 2.391 25 A HA 0.372 4.692 4.320 0.000 0.000 0.316 25 A C 0.376 177.838 177.584 -0.204 0.000 1.381 25 A CA -0.512 51.311 52.037 -0.358 0.000 0.998 25 A CB -0.760 17.695 19.000 -0.908 0.000 1.147 25 A HN 0.356 nan 8.150 nan 0.000 0.545 26 I N 1.457 122.017 120.570 -0.016 0.000 2.581 26 I HA 0.143 4.313 4.170 0.000 0.000 0.288 26 I C 0.639 176.777 176.117 0.035 0.000 1.047 26 I CA -0.196 61.104 61.300 0.001 0.000 1.374 26 I CB 0.101 38.115 38.000 0.024 0.000 1.423 26 I HN 0.766 nan 8.210 nan 0.000 0.549 27 N N 1.651 120.345 118.700 -0.010 0.000 2.741 27 N HA -0.144 4.596 4.740 0.000 0.000 0.250 27 N C -0.629 174.876 175.510 -0.009 0.000 1.115 27 N CA 0.424 53.471 53.050 -0.004 0.000 0.724 27 N CB -1.076 37.429 38.487 0.030 0.000 1.090 27 N HN 0.396 nan 8.380 nan 0.000 0.558 28 V N 0.217 120.080 119.914 -0.085 0.000 2.583 28 V HA 0.601 4.721 4.120 0.000 0.000 0.287 28 V C 0.964 176.984 176.094 -0.122 0.000 1.051 28 V CA -0.294 61.930 62.300 -0.127 0.000 1.010 28 V CB 1.422 33.068 31.823 -0.295 0.000 0.988 28 V HN 0.336 nan 8.190 nan 0.000 0.478 29 A N 5.192 127.953 122.820 -0.098 0.000 2.289 29 A HA 0.677 4.997 4.320 0.000 0.000 0.298 29 A C -0.487 176.959 177.584 -0.230 0.000 1.208 29 A CA -0.377 51.562 52.037 -0.164 0.000 0.845 29 A CB 0.652 19.600 19.000 -0.087 0.000 1.125 29 A HN 0.673 nan 8.150 nan 0.000 0.517 30 V N 4.992 124.689 119.914 -0.362 0.000 2.384 30 V HA 0.344 4.464 4.120 0.000 0.000 0.287 30 V C -0.449 175.319 176.094 -0.543 0.000 1.020 30 V CA -0.515 61.588 62.300 -0.328 0.000 0.850 30 V CB 1.005 32.685 31.823 -0.238 0.000 0.987 30 V HN 0.887 nan 8.190 nan 0.000 0.436 31 H N 3.358 122.321 119.070 -0.179 0.000 2.539 31 H HA 0.545 5.101 4.556 0.000 0.000 0.332 31 H C -0.849 174.212 175.328 -0.444 0.000 1.031 31 H CA -0.444 55.419 56.048 -0.308 0.000 1.206 31 H CB 2.335 31.889 29.762 -0.347 0.000 1.446 31 H HN 0.405 nan 8.280 nan 0.000 0.496 32 V N 4.838 124.557 119.914 -0.325 0.000 2.472 32 V HA 0.305 4.425 4.120 0.000 0.000 0.290 32 V C -0.399 175.467 176.094 -0.380 0.000 1.037 32 V CA -0.482 61.702 62.300 -0.193 0.000 0.908 32 V CB 0.952 32.853 31.823 0.131 0.000 0.985 32 V HN 0.447 nan 8.190 nan 0.000 0.454 33 F N 2.863 122.945 119.950 0.219 0.000 2.577 33 F HA 0.711 5.239 4.527 0.000 0.000 0.318 33 F C 0.143 176.089 175.800 0.243 0.000 1.065 33 F CA -0.933 57.212 58.000 0.242 0.000 0.929 33 F CB 2.028 41.110 39.000 0.137 0.000 1.237 33 F HN 0.308 nan 8.300 nan 0.000 0.468 34 R N 1.997 122.748 120.500 0.419 0.000 2.534 34 R HA 0.371 4.711 4.340 0.000 0.000 0.301 34 R C -0.904 175.362 176.300 -0.057 0.000 0.961 34 R CA -0.888 55.167 56.100 -0.075 0.000 0.871 34 R CB 1.484 31.561 30.300 -0.372 0.000 1.170 34 R HN 0.687 nan 8.270 nan 0.000 0.446 35 K N 2.714 122.886 120.400 -0.380 0.000 2.412 35 K HA 0.150 4.470 4.320 0.000 0.000 0.284 35 K C -0.579 175.780 176.600 -0.400 0.000 1.046 35 K CA 0.066 55.921 56.287 -0.721 0.000 0.999 35 K CB 0.768 32.635 32.500 -1.055 0.000 0.941 35 K HN 0.639 nan 8.250 nan 0.000 0.474 36 A N 3.788 126.432 122.820 -0.295 0.000 2.322 36 A HA 0.451 4.771 4.320 0.000 0.000 0.269 36 A C 1.309 178.782 177.584 -0.185 0.000 1.094 36 A CA 0.263 52.195 52.037 -0.174 0.000 0.807 36 A CB 0.672 19.611 19.000 -0.101 0.000 1.047 36 A HN 0.981 nan 8.150 nan 0.000 0.487 37 A N 1.547 124.289 122.820 -0.129 0.000 1.886 37 A HA -0.295 4.026 4.320 0.000 0.000 0.240 37 A C 1.317 178.827 177.584 -0.123 0.000 1.875 37 A CA 2.422 54.391 52.037 -0.112 0.000 0.760 37 A CB -1.203 17.752 19.000 -0.075 0.000 0.849 37 A HN 1.067 nan 8.150 nan 0.000 0.505 38 D N -0.818 119.514 120.400 -0.113 0.000 2.982 38 D HA 0.172 4.812 4.640 0.000 0.000 0.238 38 D C -0.436 175.772 176.300 -0.154 0.000 1.168 38 D CA 0.616 54.550 54.000 -0.111 0.000 0.947 38 D CB -0.678 40.072 40.800 -0.084 0.000 1.147 38 D HN 0.447 nan 8.370 nan 0.000 0.450 39 D N -0.522 119.752 120.400 -0.210 0.000 3.043 39 D HA -0.196 4.444 4.640 0.000 0.000 0.215 39 D C 0.011 176.093 176.300 -0.363 0.000 1.165 39 D CA 1.635 55.459 54.000 -0.293 0.000 0.953 39 D CB -1.683 38.993 40.800 -0.206 0.000 1.115 39 D HN 0.552 nan 8.370 nan 0.000 0.392 40 T N -2.538 111.845 114.554 -0.283 0.000 2.849 40 T HA 0.394 4.744 4.350 0.000 0.000 0.284 40 T C 0.345 174.833 174.700 -0.352 0.000 1.004 40 T CA -0.681 61.270 62.100 -0.248 0.000 1.021 40 T CB 0.936 69.739 68.868 -0.109 0.000 1.013 40 T HN 0.107 nan 8.240 nan 0.000 0.527 41 W N 1.994 123.215 121.300 -0.132 0.000 2.332 41 W HA 0.337 4.998 4.660 0.000 0.000 0.306 41 W C 0.695 177.193 176.519 -0.034 0.000 1.149 41 W CA -0.622 56.636 57.345 -0.144 0.000 1.271 41 W CB 0.600 29.830 29.460 -0.383 0.000 1.243 41 W HN 0.710 nan 8.180 nan 0.000 0.459 42 E N 5.526 125.899 120.200 0.288 0.000 2.166 42 E HA 0.387 4.737 4.350 0.000 0.000 0.275 42 E C -2.500 174.395 176.600 0.492 0.000 0.941 42 E CA -2.600 53.973 56.400 0.287 0.000 0.784 42 E CB 1.570 31.366 29.700 0.161 0.000 1.115 42 E HN 0.033 nan 8.360 nan 0.000 0.399 43 P HA -0.070 nan 4.420 nan 0.000 0.261 43 P C -0.908 176.569 177.300 0.296 0.000 1.173 43 P CA 0.365 63.711 63.100 0.411 0.000 0.760 43 P CB 0.078 31.946 31.700 0.280 0.000 0.783 44 F N 3.127 123.101 119.950 0.040 0.000 2.640 44 F HA 0.561 5.088 4.527 0.000 0.000 0.285 44 F C 0.082 175.887 175.800 0.008 0.000 1.031 44 F CA 0.412 58.456 58.000 0.074 0.000 1.240 44 F CB 0.588 39.697 39.000 0.182 0.000 1.011 44 F HN 0.398 nan 8.300 nan 0.000 0.656 45 A N -0.323 122.490 122.820 -0.012 0.000 2.599 45 A HA 0.768 5.089 4.320 0.000 0.000 0.290 45 A C -1.146 176.365 177.584 -0.123 0.000 1.101 45 A CA -0.358 51.606 52.037 -0.123 0.000 0.674 45 A CB 1.088 20.022 19.000 -0.110 0.000 1.277 45 A HN 0.035 nan 8.150 nan 0.000 0.419 46 S N -1.359 114.251 115.700 -0.150 0.000 2.548 46 S HA 0.791 5.261 4.470 0.000 0.000 0.278 46 S C -0.240 174.230 174.600 -0.217 0.000 1.150 46 S CA 0.025 58.094 58.200 -0.218 0.000 0.907 46 S CB 1.834 64.957 63.200 -0.129 0.000 1.108 46 S HN 2.077 nan 8.310 nan 0.000 0.459 47 G N 1.673 110.297 108.800 -0.292 0.000 2.663 47 G HA2 0.733 4.693 3.960 0.000 0.000 0.299 47 G HA3 0.733 4.693 3.960 0.000 0.000 0.299 47 G C -2.290 172.484 174.900 -0.210 0.000 1.372 47 G CA -0.801 44.179 45.100 -0.199 0.000 0.781 47 G HN 0.503 nan 8.290 nan 0.000 0.491 48 K N 0.881 121.192 120.400 -0.148 0.000 2.535 48 K HA 0.451 4.771 4.320 0.000 0.000 0.250 48 K C -0.336 176.196 176.600 -0.112 0.000 0.948 48 K CA -0.721 55.491 56.287 -0.125 0.000 0.796 48 K CB 2.121 34.572 32.500 -0.083 0.000 1.216 48 K HN 0.827 nan 8.250 nan 0.000 0.432 49 T N -0.648 113.828 114.554 -0.130 0.000 2.903 49 T HA 0.119 4.470 4.350 0.000 0.000 0.314 49 T C 0.786 175.438 174.700 -0.079 0.000 1.078 49 T CA -0.414 61.603 62.100 -0.139 0.000 1.114 49 T CB 0.897 69.663 68.868 -0.171 0.000 0.987 49 T HN 0.590 nan 8.240 nan 0.000 0.548 50 S N 0.573 116.236 115.700 -0.062 0.000 2.748 50 S HA 0.360 4.830 4.470 0.000 0.000 0.299 50 S C 1.136 175.738 174.600 0.004 0.000 1.119 50 S CA -0.821 57.388 58.200 0.016 0.000 0.997 50 S CB 1.088 64.377 63.200 0.147 0.000 1.223 50 S HN 0.791 nan 8.310 nan 0.000 0.541 51 E N 0.631 120.848 120.200 0.027 0.000 2.267 51 E HA -0.137 4.214 4.350 0.000 0.000 0.197 51 E C 1.917 178.524 176.600 0.011 0.000 0.998 51 E CA 1.510 57.920 56.400 0.017 0.000 0.830 51 E CB -0.410 29.303 29.700 0.021 0.000 0.751 51 E HN 0.735 nan 8.360 nan 0.000 0.491 52 S N -1.196 114.523 115.700 0.032 0.000 2.489 52 S HA 0.086 4.556 4.470 0.000 0.000 0.228 52 S C 1.448 176.018 174.600 -0.049 0.000 0.995 52 S CA 0.763 58.974 58.200 0.018 0.000 0.934 52 S CB 0.119 63.363 63.200 0.073 0.000 0.771 52 S HN 0.326 nan 8.310 nan 0.000 0.522 53 G N 0.519 109.269 108.800 -0.082 0.000 2.203 53 G HA2 -0.194 3.766 3.960 0.000 0.000 0.231 53 G HA3 -0.194 3.766 3.960 0.000 0.000 0.231 53 G C -0.349 174.438 174.900 -0.188 0.000 1.058 53 G CA 0.137 45.159 45.100 -0.130 0.000 0.781 53 G HN 0.809 nan 8.290 nan 0.000 0.496 54 E N -0.093 119.946 120.200 -0.267 0.000 2.321 54 E HA 0.562 4.912 4.350 0.000 0.000 0.281 54 E C -2.905 173.411 176.600 -0.473 0.000 0.910 54 E CA -2.237 53.939 56.400 -0.373 0.000 0.770 54 E CB 2.353 31.764 29.700 -0.482 0.000 1.225 54 E HN 0.048 nan 8.360 nan 0.000 0.417 55 P HA 0.076 nan 4.420 nan 0.000 0.268 55 P C -1.126 176.001 177.300 -0.288 0.000 1.205 55 P CA 0.205 63.158 63.100 -0.245 0.000 0.771 55 P CB 0.281 31.869 31.700 -0.187 0.000 0.858 56 H N 1.393 120.417 119.070 -0.076 0.000 2.632 56 H HA 0.535 5.091 4.556 0.000 0.000 0.258 56 H C 0.237 175.525 175.328 -0.066 0.000 1.278 56 H CA -0.478 55.532 56.048 -0.063 0.000 1.352 56 H CB 0.024 29.754 29.762 -0.053 0.000 1.418 56 H HN 0.706 nan 8.280 nan 0.000 0.513 57 G N 2.935 111.755 108.800 0.032 0.000 2.445 57 G HA2 -0.136 3.824 3.960 0.000 0.000 0.233 57 G HA3 -0.136 3.824 3.960 0.000 0.000 0.233 57 G C 0.002 174.864 174.900 -0.063 0.000 1.308 57 G CA -0.546 44.545 45.100 -0.015 0.000 1.179 57 G HN 0.590 nan 8.290 nan 0.000 0.637 58 L N -0.139 121.033 121.223 -0.084 0.000 2.121 58 L HA 0.331 4.671 4.340 0.000 0.000 0.200 58 L C 1.716 178.509 176.870 -0.128 0.000 1.077 58 L CA 1.968 56.740 54.840 -0.113 0.000 0.766 58 L CB 0.005 41.989 42.059 -0.126 0.000 0.931 58 L HN 0.680 nan 8.230 nan 0.000 0.452 59 T N -3.765 110.721 114.554 -0.114 0.000 2.812 59 T HA 0.508 4.859 4.350 0.000 0.000 0.294 59 T C -0.437 174.251 174.700 -0.020 0.000 1.159 59 T CA -0.618 61.432 62.100 -0.085 0.000 1.008 59 T CB 1.910 70.807 68.868 0.048 0.000 1.289 59 T HN 0.129 nan 8.240 nan 0.000 0.514 60 T N -2.398 112.179 114.554 0.040 0.000 2.942 60 T HA 0.488 4.838 4.350 0.000 0.000 0.289 60 T C 0.985 175.779 174.700 0.156 0.000 1.044 60 T CA -0.579 61.562 62.100 0.068 0.000 1.023 60 T CB 1.939 70.834 68.868 0.044 0.000 1.123 60 T HN 0.898 nan 8.240 nan 0.000 0.512 61 E N 0.245 120.533 120.200 0.146 0.000 2.273 61 E HA -0.230 4.120 4.350 0.000 0.000 0.198 61 E C 1.162 177.867 176.600 0.174 0.000 1.002 61 E CA 1.632 58.143 56.400 0.185 0.000 0.828 61 E CB -0.110 29.666 29.700 0.127 0.000 0.747 61 E HN 0.749 nan 8.360 nan 0.000 0.491 62 E N 0.126 120.410 120.200 0.140 0.000 2.340 62 E HA -0.044 4.306 4.350 0.000 0.000 0.194 62 E C 1.127 177.823 176.600 0.161 0.000 0.996 62 E CA 1.039 57.512 56.400 0.122 0.000 0.869 62 E CB 0.291 30.041 29.700 0.082 0.000 0.835 62 E HN 0.525 nan 8.360 nan 0.000 0.493 63 E N -0.207 120.120 120.200 0.210 0.000 2.460 63 E HA 0.042 4.392 4.350 0.000 0.000 0.200 63 E C -0.142 176.782 176.600 0.541 0.000 1.011 63 E CA -0.269 56.301 56.400 0.283 0.000 0.912 63 E CB 0.122 29.933 29.700 0.185 0.000 0.953 63 E HN 0.047 nan 8.360 nan 0.000 0.494 64 F N 4.079 124.206 119.950 0.295 0.000 2.651 64 F HA 0.108 4.635 4.527 0.000 0.000 0.347 64 F C 0.216 176.115 175.800 0.163 0.000 1.284 64 F CA -1.612 56.541 58.000 0.254 0.000 1.175 64 F CB -0.428 38.657 39.000 0.142 0.000 1.542 64 F HN -0.251 nan 8.300 nan 0.000 0.661 65 V N 1.919 121.894 119.914 0.101 0.000 3.336 65 V HA 0.515 4.635 4.120 0.000 0.000 0.314 65 V C -0.113 175.905 176.094 -0.127 0.000 1.088 65 V CA -1.222 61.067 62.300 -0.017 0.000 1.033 65 V CB 0.819 32.686 31.823 0.073 0.000 1.181 65 V HN 0.537 nan 8.190 nan 0.000 0.449 66 E N 0.633 120.779 120.200 -0.089 0.000 2.398 66 E HA 0.585 4.935 4.350 0.000 0.000 0.263 66 E C 0.163 176.717 176.600 -0.077 0.000 1.046 66 E CA 0.315 56.662 56.400 -0.089 0.000 0.908 66 E CB 0.513 30.177 29.700 -0.059 0.000 0.963 66 E HN 1.496 nan 8.360 nan 0.000 0.431 67 G N 1.071 109.822 108.800 -0.082 0.000 2.324 67 G HA2 0.265 4.225 3.960 0.000 0.000 0.293 67 G HA3 0.265 4.225 3.960 0.000 0.000 0.293 67 G C -1.338 173.396 174.900 -0.277 0.000 1.297 67 G CA -1.040 43.914 45.100 -0.244 0.000 0.853 67 G HN 0.523 nan 8.290 nan 0.000 0.535 68 I N 0.977 121.318 120.570 -0.382 0.000 2.315 68 I HA 0.438 4.608 4.170 0.000 0.000 0.291 68 I C -0.733 175.155 176.117 -0.382 0.000 1.006 68 I CA -0.561 60.585 61.300 -0.258 0.000 1.265 68 I CB 0.874 38.778 38.000 -0.160 0.000 1.387 68 I HN 0.364 nan 8.210 nan 0.000 0.475 69 Y N 5.122 125.210 120.300 -0.353 0.000 2.487 69 Y HA 0.484 5.034 4.550 0.000 0.000 0.337 69 Y C 0.151 175.903 175.900 -0.248 0.000 1.076 69 Y CA -0.911 56.983 58.100 -0.344 0.000 1.115 69 Y CB 1.566 39.604 38.460 -0.703 0.000 1.235 69 Y HN 0.364 nan 8.280 nan 0.000 0.468 70 K N 2.435 122.862 120.400 0.045 0.000 2.507 70 K HA 0.542 4.862 4.320 0.000 0.000 0.253 70 K C -1.945 174.687 176.600 0.052 0.000 0.969 70 K CA -0.423 55.779 56.287 -0.141 0.000 0.908 70 K CB 0.974 33.020 32.500 -0.757 0.000 1.127 70 K HN 0.543 nan 8.250 nan 0.000 0.437 71 V N 4.115 124.108 119.914 0.132 0.000 2.350 71 V HA 0.250 4.370 4.120 0.000 0.000 0.276 71 V C -0.026 176.085 176.094 0.029 0.000 1.028 71 V CA -0.630 61.725 62.300 0.091 0.000 0.860 71 V CB 1.158 33.070 31.823 0.149 0.000 0.990 71 V HN 0.720 nan 8.190 nan 0.000 0.453 72 E N 5.136 125.335 120.200 -0.002 0.000 2.145 72 E HA 0.540 4.890 4.350 0.000 0.000 0.270 72 E C -1.310 175.267 176.600 -0.038 0.000 0.906 72 E CA -0.739 55.640 56.400 -0.036 0.000 0.761 72 E CB 1.452 31.118 29.700 -0.056 0.000 1.116 72 E HN 0.645 nan 8.360 nan 0.000 0.408 73 I N 3.787 124.321 120.570 -0.061 0.000 2.321 73 I HA 0.092 4.262 4.170 0.000 0.000 0.291 73 I C -0.005 176.094 176.117 -0.029 0.000 0.998 73 I CA -0.559 60.693 61.300 -0.080 0.000 1.227 73 I CB 1.256 39.172 38.000 -0.139 0.000 1.368 73 I HN 0.448 nan 8.210 nan 0.000 0.466 74 D N 4.812 125.212 120.400 0.000 0.000 2.470 74 D HA 0.068 4.708 4.640 0.000 0.000 0.226 74 D C 0.941 177.257 176.300 0.027 0.000 1.196 74 D CA 0.296 54.328 54.000 0.052 0.000 0.979 74 D CB 0.761 41.603 40.800 0.070 0.000 1.059 74 D HN 0.505 nan 8.370 nan 0.000 0.515 75 T N 2.524 117.109 114.554 0.051 0.000 2.894 75 T HA -0.084 4.266 4.350 0.000 0.000 0.258 75 T C 1.732 176.549 174.700 0.195 0.000 1.043 75 T CA 0.581 62.731 62.100 0.084 0.000 1.141 75 T CB 0.156 69.067 68.868 0.072 0.000 0.873 75 T HN 0.358 nan 8.240 nan 0.000 0.449 76 K N 0.866 121.380 120.400 0.189 0.000 2.020 76 K HA -0.120 4.200 4.320 0.000 0.000 0.212 76 K C 2.464 179.160 176.600 0.160 0.000 1.050 76 K CA 1.640 58.039 56.287 0.187 0.000 0.929 76 K CB -0.242 32.324 32.500 0.111 0.000 0.714 76 K HN 0.163 nan 8.250 nan 0.000 0.443 77 S N -0.151 115.613 115.700 0.105 0.000 2.382 77 S HA -0.161 4.309 4.470 0.000 0.000 0.228 77 S C 1.592 176.216 174.600 0.041 0.000 1.027 77 S CA 1.201 59.442 58.200 0.069 0.000 0.991 77 S CB -0.412 62.821 63.200 0.055 0.000 0.823 77 S HN 0.413 nan 8.310 nan 0.000 0.469 78 Y N 0.540 120.754 120.300 -0.144 0.000 2.145 78 Y HA -0.148 4.402 4.550 0.000 0.000 0.286 78 Y C 1.867 177.569 175.900 -0.330 0.000 1.145 78 Y CA 1.296 59.204 58.100 -0.320 0.000 1.148 78 Y CB -0.478 37.649 38.460 -0.554 0.000 0.981 78 Y HN 0.303 nan 8.280 nan 0.000 0.507 79 W N 1.239 122.564 121.300 0.043 0.000 2.418 79 W HA -0.117 4.543 4.660 0.000 0.000 0.292 79 W C 2.528 179.013 176.519 -0.056 0.000 1.213 79 W CA 1.157 58.487 57.345 -0.025 0.000 1.283 79 W CB -0.131 29.356 29.460 0.046 0.000 1.119 79 W HN 0.026 nan 8.180 nan 0.000 0.542 80 K N 0.585 121.110 120.400 0.208 0.000 2.155 80 K HA 0.004 4.324 4.320 0.000 0.000 0.203 80 K C 1.968 178.592 176.600 0.041 0.000 1.052 80 K CA 1.460 57.813 56.287 0.111 0.000 0.948 80 K CB -0.511 32.043 32.500 0.090 0.000 0.728 80 K HN 0.023 nan 8.250 nan 0.000 0.448 81 A N 1.381 124.187 122.820 -0.024 0.000 2.172 81 A HA 0.051 4.372 4.320 0.000 0.000 0.216 81 A C 1.911 179.457 177.584 -0.064 0.000 1.154 81 A CA 0.595 52.600 52.037 -0.054 0.000 0.701 81 A CB -0.305 18.635 19.000 -0.101 0.000 0.789 81 A HN 0.352 nan 8.150 nan 0.000 0.465 82 L N -1.996 119.193 121.223 -0.057 0.000 2.585 82 L HA 0.182 4.523 4.340 0.000 0.000 0.226 82 L C 1.728 178.625 176.870 0.045 0.000 1.113 82 L CA 0.783 55.608 54.840 -0.025 0.000 0.876 82 L CB 0.019 42.085 42.059 0.013 0.000 1.072 82 L HN 0.585 nan 8.230 nan 0.000 0.468 83 G N 0.842 109.675 108.800 0.054 0.000 2.175 83 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 83 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 83 G C 0.229 175.174 174.900 0.075 0.000 0.982 83 G CA -0.157 44.977 45.100 0.057 0.000 0.641 83 G HN 0.256 nan 8.290 nan 0.000 0.527 84 I N 2.003 122.644 120.570 0.117 0.000 2.499 84 I HA 0.477 4.647 4.170 0.000 0.000 0.296 84 I C 0.535 176.702 176.117 0.083 0.000 0.992 84 I CA -0.484 60.871 61.300 0.092 0.000 1.297 84 I CB 1.833 39.886 38.000 0.088 0.000 1.410 84 I HN 0.198 nan 8.210 nan 0.000 0.507 85 S N 6.228 121.946 115.700 0.031 0.000 2.423 85 S HA 0.518 4.988 4.470 0.000 0.000 0.317 85 S C -2.415 172.100 174.600 -0.141 0.000 1.065 85 S CA -1.325 56.876 58.200 0.000 0.000 1.111 85 S CB 0.581 63.798 63.200 0.028 0.000 0.968 85 S HN 0.363 nan 8.310 nan 0.000 0.474 86 P HA 0.361 nan 4.420 nan 0.000 0.285 86 P C 0.312 177.347 177.300 -0.441 0.000 1.269 86 P CA -0.875 61.976 63.100 -0.415 0.000 0.844 86 P CB 0.876 32.506 31.700 -0.116 0.000 1.094 87 F N 1.582 121.028 119.950 -0.840 0.000 2.074 87 F HA -0.026 4.501 4.527 0.000 0.000 0.293 87 F C 0.836 176.419 175.800 -0.362 0.000 1.116 87 F CA 1.110 58.749 58.000 -0.603 0.000 1.212 87 F CB -1.021 37.599 39.000 -0.635 0.000 0.998 87 F HN 0.305 nan 8.300 nan 0.000 0.471 88 H N 0.760 119.744 119.070 -0.143 0.000 2.732 88 H HA 0.138 4.694 4.556 0.000 0.000 0.351 88 H C 1.282 176.502 175.328 -0.180 0.000 1.090 88 H CA 0.268 56.192 56.048 -0.207 0.000 1.431 88 H CB 0.378 30.163 29.762 0.038 0.000 1.447 88 H HN 0.252 nan 8.280 nan 0.000 0.582 89 E N 1.404 121.515 120.200 -0.147 0.000 2.158 89 E HA -0.061 4.289 4.350 0.000 0.000 0.191 89 E C -0.144 176.438 176.600 -0.031 0.000 0.982 89 E CA 1.019 57.343 56.400 -0.127 0.000 0.823 89 E CB 0.141 29.712 29.700 -0.215 0.000 0.766 89 E HN 0.813 nan 8.360 nan 0.000 0.468 90 H N -2.800 116.291 119.070 0.034 0.000 2.876 90 H HA 0.602 5.158 4.556 0.000 0.000 0.284 90 H C -1.508 173.722 175.328 -0.163 0.000 1.445 90 H CA -0.766 55.260 56.048 -0.037 0.000 1.141 90 H CB 0.809 30.551 29.762 -0.032 0.000 1.816 90 H HN -0.026 nan 8.280 nan 0.000 0.511 91 A N -0.418 122.353 122.820 -0.082 0.000 2.331 91 A HA 0.787 5.107 4.320 0.000 0.000 0.320 91 A C -0.617 176.925 177.584 -0.071 0.000 1.138 91 A CA 0.050 51.804 52.037 -0.472 0.000 0.790 91 A CB 0.602 19.046 19.000 -0.927 0.000 1.206 91 A HN 1.131 nan 8.150 nan 0.000 0.470 92 E N 0.701 120.938 120.200 0.062 0.000 2.293 92 E HA 0.647 4.998 4.350 0.000 0.000 0.270 92 E C -1.448 175.226 176.600 0.123 0.000 0.879 92 E CA -0.712 55.738 56.400 0.083 0.000 0.756 92 E CB 1.896 31.641 29.700 0.075 0.000 1.208 92 E HN 1.208 nan 8.360 nan 0.000 0.428 93 V N 1.584 121.572 119.914 0.124 0.000 2.407 93 V HA 0.600 4.721 4.120 0.000 0.000 0.291 93 V C -0.399 175.861 176.094 0.277 0.000 1.018 93 V CA -0.921 61.495 62.300 0.194 0.000 0.842 93 V CB 1.320 33.240 31.823 0.162 0.000 0.996 93 V HN 0.690 nan 8.190 nan 0.000 0.426 94 V N 6.589 126.663 119.914 0.267 0.000 2.384 94 V HA 0.682 4.802 4.120 0.000 0.000 0.287 94 V C -0.482 175.831 176.094 0.365 0.000 1.020 94 V CA -0.393 62.057 62.300 0.250 0.000 0.850 94 V CB 1.180 33.102 31.823 0.165 0.000 0.987 94 V HN 0.810 nan 8.190 nan 0.000 0.436 95 F N 1.444 121.484 119.950 0.149 0.000 2.629 95 F HA 0.784 5.311 4.527 0.000 0.000 0.316 95 F C -0.198 175.679 175.800 0.128 0.000 1.081 95 F CA -1.168 56.903 58.000 0.118 0.000 0.954 95 F CB 1.352 40.398 39.000 0.078 0.000 1.337 95 F HN 0.201 nan 8.300 nan 0.000 0.474 96 T N 2.009 116.654 114.554 0.152 0.000 2.771 96 T HA 0.716 5.066 4.350 0.000 0.000 0.291 96 T C -0.286 174.465 174.700 0.084 0.000 0.954 96 T CA -0.159 61.971 62.100 0.050 0.000 1.045 96 T CB 0.761 69.666 68.868 0.063 0.000 0.917 96 T HN 0.919 nan 8.240 nan 0.000 0.484 97 A N 3.759 126.566 122.820 -0.021 0.000 2.355 97 A HA 0.634 4.954 4.320 0.000 0.000 0.324 97 A C 0.604 178.121 177.584 -0.112 0.000 1.117 97 A CA -1.058 50.885 52.037 -0.155 0.000 0.785 97 A CB 0.418 19.100 19.000 -0.529 0.000 1.254 97 A HN 0.968 nan 8.150 nan 0.000 0.453 98 N N 1.412 120.136 118.700 0.040 0.000 2.702 98 N HA -0.258 4.482 4.740 0.000 0.000 0.255 98 N C -0.159 175.366 175.510 0.025 0.000 0.983 98 N CA 0.934 54.028 53.050 0.074 0.000 0.768 98 N CB -0.876 37.601 38.487 -0.017 0.000 0.918 98 N HN 0.846 nan 8.380 nan 0.000 0.540 99 D N 0.098 120.526 120.400 0.047 0.000 2.213 99 D HA -0.094 4.546 4.640 0.000 0.000 0.205 99 D C 1.417 177.734 176.300 0.028 0.000 0.961 99 D CA 1.203 55.216 54.000 0.021 0.000 0.853 99 D CB -0.392 40.418 40.800 0.017 0.000 0.967 99 D HN 0.419 nan 8.370 nan 0.000 0.496 100 S N -0.333 115.394 115.700 0.045 0.000 2.552 100 S HA 0.506 4.977 4.470 0.000 0.000 0.246 100 S C 0.693 175.311 174.600 0.031 0.000 1.019 100 S CA 0.179 58.400 58.200 0.035 0.000 1.045 100 S CB -0.708 62.516 63.200 0.039 0.000 0.784 100 S HN 0.647 nan 8.310 nan 0.000 0.453 101 G N 1.767 110.585 108.800 0.030 0.000 2.555 101 G HA2 0.024 3.984 3.960 0.000 0.000 0.686 101 G HA3 0.024 3.984 3.960 0.000 0.000 0.686 101 G C -3.484 171.440 174.900 0.040 0.000 1.275 101 G CA -0.713 44.403 45.100 0.027 0.000 0.871 101 G HN 0.274 nan 8.290 nan 0.000 0.603 102 P HA 0.373 nan 4.420 nan 0.000 0.276 102 P C -0.388 176.934 177.300 0.037 0.000 1.235 102 P CA 0.129 63.262 63.100 0.055 0.000 0.772 102 P CB 0.832 32.563 31.700 0.052 0.000 0.871 103 R N 2.481 123.008 120.500 0.045 0.000 2.817 103 R HA 0.609 4.950 4.340 0.000 0.000 0.268 103 R C -0.437 175.779 176.300 -0.140 0.000 1.027 103 R CA -1.167 54.856 56.100 -0.129 0.000 0.928 103 R CB 1.482 31.574 30.300 -0.347 0.000 1.228 103 R HN 0.378 nan 8.270 nan 0.000 0.469 104 R N 0.795 121.160 120.500 -0.226 0.000 2.343 104 R HA 0.361 4.701 4.340 0.000 0.000 0.320 104 R C -1.093 175.041 176.300 -0.277 0.000 0.956 104 R CA -0.494 55.546 56.100 -0.100 0.000 0.836 104 R CB 1.119 31.406 30.300 -0.022 0.000 1.151 104 R HN 0.478 nan 8.270 nan 0.000 0.450 105 Y N 1.055 121.387 120.300 0.054 0.000 2.326 105 Y HA 0.240 4.791 4.550 0.000 0.000 0.337 105 Y C 0.481 176.331 175.900 -0.084 0.000 1.023 105 Y CA -0.415 57.668 58.100 -0.028 0.000 1.143 105 Y CB 1.891 40.340 38.460 -0.018 0.000 1.183 105 Y HN 0.379 nan 8.280 nan 0.000 0.485 106 T N 5.522 120.074 114.554 -0.004 0.000 2.788 106 T HA 0.432 4.783 4.350 0.000 0.000 0.296 106 T C -0.418 174.243 174.700 -0.065 0.000 1.009 106 T CA -0.526 61.551 62.100 -0.038 0.000 0.949 106 T CB 0.209 69.051 68.868 -0.043 0.000 0.946 106 T HN 0.251 nan 8.240 nan 0.000 0.453 107 I N 3.453 123.970 120.570 -0.089 0.000 2.307 107 I HA 0.502 4.672 4.170 0.000 0.000 0.289 107 I C 0.476 176.549 176.117 -0.073 0.000 1.021 107 I CA -1.170 60.067 61.300 -0.105 0.000 1.224 107 I CB 0.460 38.376 38.000 -0.140 0.000 1.376 107 I HN 0.629 nan 8.210 nan 0.000 0.470 108 A N 5.892 128.682 122.820 -0.050 0.000 2.276 108 A HA 0.849 5.169 4.320 0.000 0.000 0.316 108 A C -0.044 177.529 177.584 -0.018 0.000 1.229 108 A CA -0.473 51.541 52.037 -0.038 0.000 0.851 108 A CB 0.846 19.831 19.000 -0.026 0.000 1.165 108 A HN 0.793 nan 8.150 nan 0.000 0.513 109 A N 2.869 125.674 122.820 -0.025 0.000 2.331 109 A HA 0.686 5.006 4.320 0.000 0.000 0.320 109 A C -0.804 176.791 177.584 0.017 0.000 1.138 109 A CA -0.452 51.590 52.037 0.010 0.000 0.790 109 A CB 0.969 19.945 19.000 -0.039 0.000 1.206 109 A HN 1.093 nan 8.150 nan 0.000 0.470 110 L N 4.686 125.954 121.223 0.076 0.000 2.345 110 L HA 0.498 4.838 4.340 0.000 0.000 0.274 110 L C -1.466 175.498 176.870 0.156 0.000 0.999 110 L CA -0.422 54.469 54.840 0.086 0.000 0.849 110 L CB 0.727 42.831 42.059 0.074 0.000 1.220 110 L HN 0.706 nan 8.230 nan 0.000 0.422 111 L N 3.766 125.094 121.223 0.175 0.000 2.307 111 L HA 0.522 4.863 4.340 0.000 0.000 0.282 111 L C 0.169 177.320 176.870 0.469 0.000 1.051 111 L CA -0.252 54.786 54.840 0.330 0.000 0.804 111 L CB 1.655 43.884 42.059 0.284 0.000 1.197 111 L HN 0.565 nan 8.230 nan 0.000 0.431 112 S N 1.960 117.916 115.700 0.427 0.000 2.549 112 S HA 0.415 4.886 4.470 0.000 0.000 0.280 112 S C -1.956 172.607 174.600 -0.063 0.000 1.109 112 S CA -0.918 57.404 58.200 0.204 0.000 0.905 112 S CB 2.409 65.706 63.200 0.161 0.000 1.081 112 S HN 0.350 nan 8.310 nan 0.000 0.477 113 P HA -0.105 nan 4.420 nan 0.000 0.217 113 P C -0.051 177.068 177.300 -0.301 0.000 1.151 113 P CA 1.602 64.259 63.100 -0.738 0.000 0.849 113 P CB 0.058 31.404 31.700 -0.590 0.000 0.787 114 Y N -2.416 117.830 120.300 -0.090 0.000 2.682 114 Y HA 0.459 5.009 4.550 0.000 0.000 0.251 114 Y C 0.628 176.593 175.900 0.108 0.000 1.172 114 Y CA -0.222 57.869 58.100 -0.014 0.000 1.186 114 Y CB 0.610 38.988 38.460 -0.137 0.000 1.216 114 Y HN -0.182 nan 8.280 nan 0.000 0.540 115 S N 0.403 116.304 115.700 0.336 0.000 2.541 115 S HA 0.696 5.166 4.470 0.000 0.000 0.271 115 S C -1.868 172.945 174.600 0.355 0.000 1.133 115 S CA -0.482 57.897 58.200 0.298 0.000 0.876 115 S CB 1.129 64.423 63.200 0.156 0.000 1.105 115 S HN 0.204 nan 8.310 nan 0.000 0.470 116 Y N 0.232 120.610 120.300 0.131 0.000 2.519 116 Y HA 0.814 5.364 4.550 0.000 0.000 0.336 116 Y C -1.177 174.741 175.900 0.029 0.000 1.089 116 Y CA -0.788 57.346 58.100 0.056 0.000 1.025 116 Y CB 1.019 39.456 38.460 -0.037 0.000 1.318 116 Y HN 0.438 nan 8.280 nan 0.000 0.452 117 S N 1.918 117.733 115.700 0.192 0.000 2.536 117 S HA 0.834 5.304 4.470 0.000 0.000 0.298 117 S C -1.125 173.564 174.600 0.149 0.000 1.083 117 S CA -0.791 57.458 58.200 0.081 0.000 0.995 117 S CB 1.937 65.174 63.200 0.062 0.000 1.058 117 S HN 0.739 nan 8.310 nan 0.000 0.488 118 T N 1.591 116.210 114.554 0.108 0.000 2.876 118 T HA 0.772 5.122 4.350 0.000 0.000 0.289 118 T C -0.426 174.299 174.700 0.041 0.000 1.014 118 T CA -0.861 61.298 62.100 0.098 0.000 0.986 118 T CB 1.691 70.635 68.868 0.126 0.000 1.021 118 T HN 0.676 nan 8.240 nan 0.000 0.458 119 T N -1.035 113.528 114.554 0.016 0.000 2.933 119 T HA 0.773 5.123 4.350 0.000 0.000 0.305 119 T C -0.992 173.694 174.700 -0.022 0.000 1.092 119 T CA -0.925 61.175 62.100 0.001 0.000 1.008 119 T CB 1.637 70.506 68.868 0.002 0.000 1.102 119 T HN 0.878 nan 8.240 nan 0.000 0.469 120 A N 2.545 125.349 122.820 -0.027 0.000 2.304 120 A HA 0.761 5.081 4.320 0.000 0.000 0.323 120 A C -0.459 177.105 177.584 -0.033 0.000 1.195 120 A CA -0.763 51.246 52.037 -0.047 0.000 0.826 120 A CB 1.179 20.151 19.000 -0.047 0.000 1.184 120 A HN 0.952 nan 8.150 nan 0.000 0.496 121 V N 3.590 123.478 119.914 -0.043 0.000 2.378 121 V HA 0.471 4.591 4.120 0.000 0.000 0.288 121 V C -0.188 175.859 176.094 -0.078 0.000 1.016 121 V CA -0.459 61.813 62.300 -0.046 0.000 0.840 121 V CB 1.245 33.044 31.823 -0.040 0.000 0.994 121 V HN 0.844 nan 8.190 nan 0.000 0.431 122 V N 4.989 124.847 119.914 -0.093 0.000 2.667 122 V HA 0.830 4.950 4.120 0.000 0.000 0.308 122 V C -0.209 175.786 176.094 -0.165 0.000 1.048 122 V CA 0.290 62.470 62.300 -0.199 0.000 0.928 122 V CB 2.413 34.082 31.823 -0.257 0.000 1.004 122 V HN 0.887 nan 8.190 nan 0.000 0.444 123 T N 5.033 119.459 114.554 -0.213 0.000 2.909 123 T HA 0.508 4.858 4.350 0.000 0.000 0.299 123 T C -1.170 173.450 174.700 -0.135 0.000 1.073 123 T CA -0.662 61.356 62.100 -0.136 0.000 0.999 123 T CB 1.230 70.037 68.868 -0.103 0.000 1.098 123 T HN 0.906 nan 8.240 nan 0.000 0.477 124 N N 3.625 122.276 118.700 -0.081 0.000 2.425 124 N HA 0.485 5.226 4.740 0.000 0.000 0.268 124 N C -2.363 173.127 175.510 -0.034 0.000 0.991 124 N CA -1.304 51.713 53.050 -0.056 0.000 0.931 124 N CB 0.588 39.054 38.487 -0.035 0.000 1.130 124 N HN 0.391 nan 8.380 nan 0.000 0.493 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 125 P CB 0.000 31.704 31.700 0.007 0.000 0.726