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 2b14_1_A DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGEPHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 0.000 174.977 174.990 -0.022 0.000 1.270 10 C CA 0.000 59.006 59.018 -0.020 0.000 1.963 10 C CB 0.000 27.718 27.740 -0.037 0.000 2.134 11 P HA 0.116 nan 4.420 nan 0.000 0.240 11 P C -0.103 177.151 177.300 -0.077 0.000 1.190 11 P CA 0.483 63.613 63.100 0.050 0.000 0.781 11 P CB 0.636 32.469 31.700 0.222 0.000 0.931 12 L N 0.157 121.217 121.223 -0.271 0.000 2.441 12 L HA 0.523 4.863 4.340 0.000 0.000 0.270 12 L C -1.102 175.660 176.870 -0.182 0.000 0.973 12 L CA -0.767 53.887 54.840 -0.310 0.000 0.842 12 L CB 1.609 43.244 42.059 -0.706 0.000 1.239 12 L HN -0.254 nan 8.230 nan 0.000 0.406 13 M N 4.629 124.162 119.600 -0.111 0.000 2.591 13 M HA 0.736 5.216 4.480 0.000 0.000 0.306 13 M C -1.262 174.975 176.300 -0.105 0.000 1.190 13 M CA -0.898 54.333 55.300 -0.116 0.000 0.889 13 M CB 2.570 35.112 32.600 -0.098 0.000 1.728 13 M HN 0.279 nan 8.290 nan 0.000 0.458 14 V N 1.654 121.492 119.914 -0.128 0.000 2.709 14 V HA 0.573 4.693 4.120 0.000 0.000 0.308 14 V C -0.893 175.123 176.094 -0.130 0.000 1.062 14 V CA -0.805 61.427 62.300 -0.114 0.000 0.901 14 V CB 2.323 34.080 31.823 -0.110 0.000 1.003 14 V HN 0.766 nan 8.190 nan 0.000 0.425 15 K N 3.066 123.402 120.400 -0.107 0.000 2.471 15 K HA 0.797 5.117 4.320 0.000 0.000 0.252 15 K C -1.860 174.678 176.600 -0.104 0.000 0.938 15 K CA -0.456 55.767 56.287 -0.107 0.000 0.796 15 K CB 2.151 34.601 32.500 -0.083 0.000 1.161 15 K HN 0.492 nan 8.250 nan 0.000 0.425 16 V N 5.526 125.363 119.914 -0.128 0.000 2.487 16 V HA 0.490 4.610 4.120 0.000 0.000 0.298 16 V C -0.493 175.513 176.094 -0.148 0.000 1.028 16 V CA -0.905 61.302 62.300 -0.155 0.000 0.860 16 V CB 1.437 33.117 31.823 -0.237 0.000 0.991 16 V HN 0.678 nan 8.190 nan 0.000 0.427 17 L N 3.238 124.398 121.223 -0.105 0.000 2.346 17 L HA 0.624 4.964 4.340 0.000 0.000 0.274 17 L C -0.766 176.085 176.870 -0.031 0.000 1.007 17 L CA -0.542 54.265 54.840 -0.055 0.000 0.818 17 L CB 2.303 44.360 42.059 -0.004 0.000 1.284 17 L HN 0.598 nan 8.230 nan 0.000 0.424 18 D N 1.740 122.146 120.400 0.011 0.000 2.329 18 D HA 0.341 4.981 4.640 0.000 0.000 0.232 18 D C 0.391 176.814 176.300 0.205 0.000 1.088 18 D CA -0.326 53.750 54.000 0.126 0.000 0.835 18 D CB 2.207 43.086 40.800 0.132 0.000 1.078 18 D HN 0.614 nan 8.370 nan 0.000 0.495 19 A N 3.365 126.353 122.820 0.280 0.000 2.238 19 A HA 0.079 4.399 4.320 0.000 0.000 0.208 19 A C 1.794 179.504 177.584 0.209 0.000 1.177 19 A CA 0.245 52.406 52.037 0.207 0.000 0.804 19 A CB 0.184 19.293 19.000 0.182 0.000 0.823 19 A HN 0.479 nan 8.150 nan 0.000 0.482 20 V N -0.517 119.580 119.914 0.305 0.000 2.426 20 V HA -0.069 4.051 4.120 0.000 0.000 0.242 20 V C 2.403 178.611 176.094 0.191 0.000 1.036 20 V CA 1.614 64.060 62.300 0.243 0.000 1.044 20 V CB -0.515 31.507 31.823 0.331 0.000 0.688 20 V HN 0.501 nan 8.190 nan 0.000 0.462 21 R N 0.031 120.658 120.500 0.213 0.000 2.246 21 R HA 0.203 4.543 4.340 0.000 0.000 0.199 21 R C 1.374 177.738 176.300 0.107 0.000 0.984 21 R CA 0.648 56.835 56.100 0.145 0.000 1.015 21 R CB 0.057 30.444 30.300 0.146 0.000 0.930 21 R HN 0.577 nan 8.270 nan 0.000 0.475 22 G N 1.819 110.685 108.800 0.110 0.000 2.314 22 G HA2 -0.279 3.681 3.960 0.000 0.000 0.292 22 G HA3 -0.279 3.681 3.960 0.000 0.000 0.292 22 G C -0.215 174.722 174.900 0.061 0.000 1.059 22 G CA 0.554 45.700 45.100 0.077 0.000 0.982 22 G HN 0.456 nan 8.290 nan 0.000 0.505 23 S N -1.761 113.978 115.700 0.064 0.000 2.625 23 S HA 0.863 5.333 4.470 0.000 0.000 0.271 23 S C -3.230 171.385 174.600 0.025 0.000 1.161 23 S CA -1.336 56.890 58.200 0.044 0.000 0.820 23 S CB 2.666 65.896 63.200 0.051 0.000 1.137 23 S HN 0.119 nan 8.310 nan 0.000 0.470 24 P HA 0.344 nan 4.420 nan 0.000 0.266 24 P C -0.854 176.414 177.300 -0.054 0.000 1.195 24 P CA 0.002 63.083 63.100 -0.031 0.000 0.768 24 P CB 0.183 31.868 31.700 -0.024 0.000 0.838 25 A N 4.346 127.069 122.820 -0.161 0.000 2.310 25 A HA 0.419 4.739 4.320 0.000 0.000 0.300 25 A C 0.150 177.604 177.584 -0.218 0.000 1.269 25 A CA -0.377 51.461 52.037 -0.332 0.000 0.909 25 A CB -0.716 17.803 19.000 -0.801 0.000 1.144 25 A HN 0.452 nan 8.150 nan 0.000 0.540 26 I N 1.950 122.517 120.570 -0.006 0.000 2.577 26 I HA 0.285 4.455 4.170 0.000 0.000 0.305 26 I C 0.212 176.367 176.117 0.064 0.000 0.986 26 I CA -0.717 60.593 61.300 0.017 0.000 1.189 26 I CB 1.158 39.185 38.000 0.044 0.000 1.355 26 I HN 0.725 nan 8.210 nan 0.000 0.476 27 N N 1.654 120.366 118.700 0.019 0.000 2.741 27 N HA -0.131 4.609 4.740 0.000 0.000 0.250 27 N C -0.787 174.740 175.510 0.028 0.000 1.115 27 N CA 0.402 53.469 53.050 0.027 0.000 0.724 27 N CB -1.231 37.283 38.487 0.044 0.000 1.090 27 N HN 0.260 nan 8.380 nan 0.000 0.558 28 V N 0.498 120.386 119.914 -0.042 0.000 2.432 28 V HA 0.610 4.730 4.120 0.000 0.000 0.275 28 V C 1.021 177.067 176.094 -0.079 0.000 1.043 28 V CA -0.701 61.548 62.300 -0.084 0.000 0.925 28 V CB 1.501 33.169 31.823 -0.258 0.000 0.985 28 V HN 0.361 nan 8.190 nan 0.000 0.466 29 A N 5.257 128.052 122.820 -0.041 0.000 2.401 29 A HA 0.614 4.934 4.320 0.000 0.000 0.259 29 A C -0.371 177.160 177.584 -0.089 0.000 1.103 29 A CA -0.195 51.799 52.037 -0.071 0.000 0.789 29 A CB 0.492 19.506 19.000 0.023 0.000 1.035 29 A HN 0.698 nan 8.150 nan 0.000 0.491 30 V N 4.890 124.683 119.914 -0.201 0.000 2.483 30 V HA 0.355 4.475 4.120 0.000 0.000 0.297 30 V C -0.533 175.396 176.094 -0.276 0.000 1.027 30 V CA -0.514 61.694 62.300 -0.155 0.000 0.855 30 V CB 1.339 33.076 31.823 -0.143 0.000 0.995 30 V HN 0.960 nan 8.190 nan 0.000 0.424 31 H N 3.155 122.162 119.070 -0.105 0.000 2.495 31 H HA 0.673 5.229 4.556 0.000 0.000 0.348 31 H C -1.083 174.093 175.328 -0.252 0.000 1.113 31 H CA -0.526 55.392 56.048 -0.216 0.000 1.195 31 H CB 2.628 32.266 29.762 -0.206 0.000 1.521 31 H HN 0.401 nan 8.280 nan 0.000 0.509 32 V N 4.359 124.117 119.914 -0.262 0.000 2.555 32 V HA 0.364 4.484 4.120 0.000 0.000 0.302 32 V C -0.640 175.266 176.094 -0.314 0.000 1.038 32 V CA -0.664 61.583 62.300 -0.088 0.000 0.887 32 V CB 1.302 33.217 31.823 0.152 0.000 0.991 32 V HN 0.487 nan 8.190 nan 0.000 0.434 33 F N 2.486 122.513 119.950 0.128 0.000 2.593 33 F HA 0.775 5.302 4.527 0.000 0.000 0.320 33 F C 0.121 176.007 175.800 0.144 0.000 1.060 33 F CA -0.835 57.261 58.000 0.160 0.000 0.940 33 F CB 2.009 41.028 39.000 0.030 0.000 1.268 33 F HN 0.333 nan 8.300 nan 0.000 0.475 34 R N 1.672 122.365 120.500 0.322 0.000 2.628 34 R HA 0.349 4.689 4.340 0.000 0.000 0.288 34 R C -1.168 175.163 176.300 0.052 0.000 0.980 34 R CA -0.904 55.112 56.100 -0.140 0.000 0.891 34 R CB 1.780 31.763 30.300 -0.529 0.000 1.188 34 R HN 0.738 nan 8.270 nan 0.000 0.450 35 K N 2.981 123.290 120.400 -0.152 0.000 2.412 35 K HA 0.219 4.539 4.320 0.000 0.000 0.284 35 K C -0.478 175.953 176.600 -0.281 0.000 1.046 35 K CA 0.013 56.036 56.287 -0.439 0.000 0.999 35 K CB 0.862 32.932 32.500 -0.717 0.000 0.941 35 K HN 0.649 nan 8.250 nan 0.000 0.474 36 A N 3.627 126.320 122.820 -0.212 0.000 2.296 36 A HA 0.407 4.727 4.320 0.000 0.000 0.264 36 A C 1.214 178.706 177.584 -0.154 0.000 1.097 36 A CA 0.378 52.335 52.037 -0.134 0.000 0.811 36 A CB 0.510 19.468 19.000 -0.070 0.000 1.072 36 A HN 0.957 nan 8.150 nan 0.000 0.495 37 A N 0.418 123.175 122.820 -0.106 0.000 1.917 37 A HA -0.191 4.129 4.320 0.000 0.000 0.219 37 A C 1.389 178.912 177.584 -0.102 0.000 1.182 37 A CA 2.274 54.253 52.037 -0.097 0.000 0.633 37 A CB -0.812 18.149 19.000 -0.064 0.000 0.819 37 A HN 0.948 nan 8.150 nan 0.000 0.448 38 D N -1.340 119.004 120.400 -0.092 0.000 2.332 38 D HA 0.077 4.717 4.640 0.000 0.000 0.244 38 D C 0.422 176.646 176.300 -0.126 0.000 1.136 38 D CA 1.083 55.030 54.000 -0.089 0.000 0.884 38 D CB -0.943 39.818 40.800 -0.065 0.000 0.906 38 D HN 0.401 nan 8.370 nan 0.000 0.520 39 D N -1.897 118.396 120.400 -0.178 0.000 3.077 39 D HA -0.225 4.415 4.640 0.000 0.000 0.212 39 D C 0.256 176.351 176.300 -0.342 0.000 1.125 39 D CA 1.368 55.210 54.000 -0.264 0.000 0.970 39 D CB -2.099 38.573 40.800 -0.213 0.000 1.110 39 D HN 0.739 nan 8.370 nan 0.000 0.419 40 T N -3.405 110.992 114.554 -0.261 0.000 2.902 40 T HA 0.561 4.911 4.350 0.000 0.000 0.280 40 T C 0.186 174.728 174.700 -0.263 0.000 0.992 40 T CA -0.555 61.401 62.100 -0.240 0.000 1.015 40 T CB 1.244 70.059 68.868 -0.087 0.000 1.044 40 T HN 0.392 nan 8.240 nan 0.000 0.520 41 W N 1.082 122.344 121.300 -0.065 0.000 2.335 41 W HA 0.415 5.075 4.660 0.000 0.000 0.306 41 W C 0.573 177.146 176.519 0.089 0.000 1.216 41 W CA -0.637 56.685 57.345 -0.039 0.000 1.237 41 W CB 0.527 29.857 29.460 -0.216 0.000 1.243 41 W HN 0.656 nan 8.180 nan 0.000 0.493 42 E N 4.788 125.233 120.200 0.408 0.000 2.175 42 E HA 0.244 4.594 4.350 0.000 0.000 0.278 42 E C -2.142 174.727 176.600 0.448 0.000 0.969 42 E CA -2.137 54.472 56.400 0.348 0.000 0.796 42 E CB 1.204 31.023 29.700 0.198 0.000 1.104 42 E HN -0.057 nan 8.360 nan 0.000 0.395 43 P HA -0.129 nan 4.420 nan 0.000 0.263 43 P C -0.817 176.561 177.300 0.130 0.000 1.175 43 P CA 0.679 63.835 63.100 0.092 0.000 0.761 43 P CB 0.312 32.053 31.700 0.069 0.000 0.794 44 F N 3.295 123.179 119.950 -0.111 0.000 2.496 44 F HA 0.582 5.109 4.527 -0.000 0.000 0.274 44 F C 0.069 175.847 175.800 -0.037 0.000 0.924 44 F CA 0.603 58.606 58.000 0.004 0.000 1.147 44 F CB 0.365 39.444 39.000 0.132 0.000 0.969 44 F HN 0.379 nan 8.300 nan 0.000 0.749 45 A N -0.229 122.531 122.820 -0.100 0.000 2.586 45 A HA 0.695 5.015 4.320 0.000 0.000 0.290 45 A C -1.187 176.281 177.584 -0.195 0.000 1.086 45 A CA 0.073 51.992 52.037 -0.198 0.000 0.665 45 A CB 0.744 19.637 19.000 -0.179 0.000 1.279 45 A HN 0.654 nan 8.150 nan 0.000 0.423 46 S N -0.774 114.798 115.700 -0.214 0.000 2.558 46 S HA 0.882 5.352 4.470 0.000 0.000 0.277 46 S C -0.351 174.101 174.600 -0.246 0.000 1.143 46 S CA 0.217 58.237 58.200 -0.300 0.000 0.865 46 S CB 1.001 63.947 63.200 -0.423 0.000 1.102 46 S HN 2.642 nan 8.310 nan 0.000 0.454 47 G N 0.847 109.486 108.800 -0.267 0.000 2.619 47 G HA2 0.737 4.697 3.960 0.000 0.000 0.305 47 G HA3 0.737 4.697 3.960 0.000 0.000 0.305 47 G C -2.039 172.755 174.900 -0.177 0.000 1.330 47 G CA -0.656 44.335 45.100 -0.181 0.000 0.789 47 G HN 1.114 nan 8.290 nan 0.000 0.487 48 K N -1.028 119.304 120.400 -0.113 0.000 2.464 48 K HA 0.695 5.015 4.320 0.000 0.000 0.253 48 K C -0.276 176.284 176.600 -0.067 0.000 0.933 48 K CA -0.590 55.642 56.287 -0.092 0.000 0.801 48 K CB 1.914 34.375 32.500 -0.064 0.000 1.271 48 K HN 0.738 nan 8.250 nan 0.000 0.430 49 T N 0.075 114.581 114.554 -0.081 0.000 2.918 49 T HA 0.213 4.563 4.350 0.000 0.000 0.302 49 T C 0.650 175.337 174.700 -0.021 0.000 1.045 49 T CA -0.387 61.663 62.100 -0.083 0.000 1.114 49 T CB 0.888 69.683 68.868 -0.123 0.000 0.965 49 T HN 0.734 nan 8.240 nan 0.000 0.540 50 S N 1.370 117.088 115.700 0.029 0.000 2.623 50 S HA 0.282 4.752 4.470 0.000 0.000 0.278 50 S C 1.354 175.978 174.600 0.039 0.000 1.148 50 S CA -0.536 57.708 58.200 0.073 0.000 1.028 50 S CB 0.322 63.640 63.200 0.197 0.000 1.145 50 S HN 0.661 nan 8.310 nan 0.000 0.523 51 E N 0.635 120.860 120.200 0.042 0.000 2.265 51 E HA -0.073 4.277 4.350 0.000 0.000 0.196 51 E C 2.208 178.821 176.600 0.022 0.000 0.996 51 E CA 1.123 57.538 56.400 0.025 0.000 0.832 51 E CB -0.783 28.928 29.700 0.019 0.000 0.756 51 E HN 0.772 nan 8.360 nan 0.000 0.491 52 S N -1.229 114.496 115.700 0.041 0.000 2.603 52 S HA 0.244 4.714 4.470 0.000 0.000 0.220 52 S C 1.770 176.357 174.600 -0.021 0.000 0.967 52 S CA 0.570 58.783 58.200 0.021 0.000 0.920 52 S CB 0.298 63.528 63.200 0.049 0.000 0.773 52 S HN 0.683 nan 8.310 nan 0.000 0.529 53 G N 1.379 110.156 108.800 -0.038 0.000 2.136 53 G HA2 -0.230 3.730 3.960 0.000 0.000 0.242 53 G HA3 -0.230 3.730 3.960 0.000 0.000 0.242 53 G C -0.316 174.507 174.900 -0.127 0.000 0.989 53 G CA 0.215 45.262 45.100 -0.088 0.000 0.682 53 G HN 0.876 nan 8.290 nan 0.000 0.522 54 E N -0.192 119.917 120.200 -0.153 0.000 2.293 54 E HA 0.689 5.039 4.350 0.000 0.000 0.270 54 E C -3.193 173.185 176.600 -0.370 0.000 0.879 54 E CA -2.631 53.611 56.400 -0.264 0.000 0.756 54 E CB 3.131 32.642 29.700 -0.315 0.000 1.208 54 E HN 0.139 nan 8.360 nan 0.000 0.428 55 P HA 0.237 nan 4.420 nan 0.000 0.278 55 P C -0.838 176.215 177.300 -0.411 0.000 1.266 55 P CA -0.278 62.676 63.100 -0.243 0.000 0.807 55 P CB 0.773 32.373 31.700 -0.168 0.000 1.094 56 H N -0.998 118.026 119.070 -0.076 0.000 2.622 56 H HA 0.349 4.905 4.556 -0.000 0.000 0.363 56 H C 0.851 176.135 175.328 -0.074 0.000 1.151 56 H CA -0.216 55.791 56.048 -0.068 0.000 1.184 56 H CB 1.622 31.350 29.762 -0.056 0.000 1.643 56 H HN 0.771 nan 8.280 nan 0.000 0.531 57 G N 2.400 111.222 108.800 0.037 0.000 2.390 57 G HA2 -0.286 3.674 3.960 0.000 0.000 0.299 57 G HA3 -0.286 3.674 3.960 0.000 0.000 0.299 57 G C 1.150 176.014 174.900 -0.060 0.000 1.002 57 G CA 0.642 45.734 45.100 -0.013 0.000 0.979 57 G HN 0.625 nan 8.290 nan 0.000 0.513 58 L N -1.454 119.716 121.223 -0.089 0.000 2.013 58 L HA 0.003 4.343 4.340 0.000 0.000 0.212 58 L C 1.875 178.665 176.870 -0.133 0.000 1.073 58 L CA 2.258 57.028 54.840 -0.116 0.000 0.753 58 L CB -0.209 41.776 42.059 -0.123 0.000 0.890 58 L HN 0.562 nan 8.230 nan 0.000 0.432 59 T N -2.588 111.897 114.554 -0.115 0.000 2.671 59 T HA 0.418 4.768 4.350 0.000 0.000 0.300 59 T C -0.885 173.796 174.700 -0.032 0.000 1.238 59 T CA -0.145 61.900 62.100 -0.092 0.000 1.020 59 T CB 1.728 70.604 68.868 0.015 0.000 1.503 59 T HN 0.225 nan 8.240 nan 0.000 0.497 60 T N -1.082 113.497 114.554 0.041 0.000 2.930 60 T HA 0.529 4.879 4.350 0.000 0.000 0.290 60 T C 1.033 175.828 174.700 0.159 0.000 1.052 60 T CA -0.370 61.771 62.100 0.068 0.000 1.017 60 T CB 1.563 70.462 68.868 0.051 0.000 1.137 60 T HN 0.373 nan 8.240 nan 0.000 0.511 61 E N 0.156 120.440 120.200 0.140 0.000 2.118 61 E HA -0.064 4.286 4.350 0.000 0.000 0.195 61 E C 2.694 179.406 176.600 0.188 0.000 0.992 61 E CA 1.882 58.393 56.400 0.185 0.000 0.804 61 E CB -1.187 28.588 29.700 0.126 0.000 0.741 61 E HN 0.919 nan 8.360 nan 0.000 0.458 62 E N 0.793 121.078 120.200 0.142 0.000 2.072 62 E HA -0.203 4.147 4.350 0.000 0.000 0.191 62 E C 1.841 178.545 176.600 0.173 0.000 0.985 62 E CA 1.533 58.009 56.400 0.127 0.000 0.801 62 E CB -0.616 29.135 29.700 0.086 0.000 0.750 62 E HN 0.648 nan 8.360 nan 0.000 0.452 63 E N -1.715 118.616 120.200 0.218 0.000 2.216 63 E HA -0.025 4.325 4.350 0.000 0.000 0.192 63 E C 0.193 177.126 176.600 0.555 0.000 0.988 63 E CA 0.045 56.627 56.400 0.304 0.000 0.834 63 E CB -0.088 29.721 29.700 0.182 0.000 0.772 63 E HN 0.412 nan 8.360 nan 0.000 0.479 64 F N 3.403 123.542 119.950 0.316 0.000 2.573 64 F HA 0.193 4.720 4.527 0.000 0.000 0.349 64 F C -0.065 175.823 175.800 0.147 0.000 1.213 64 F CA -1.248 56.909 58.000 0.261 0.000 1.300 64 F CB -0.215 38.875 39.000 0.150 0.000 1.661 64 F HN -0.164 nan 8.300 nan 0.000 0.616 65 V N 0.633 120.592 119.914 0.076 0.000 3.556 65 V HA 0.413 4.534 4.120 0.000 0.000 0.292 65 V C 0.572 176.580 176.094 -0.144 0.000 1.030 65 V CA -1.126 61.157 62.300 -0.029 0.000 1.009 65 V CB 0.529 32.383 31.823 0.051 0.000 1.242 65 V HN 0.447 nan 8.190 nan 0.000 0.431 66 E N -0.013 120.129 120.200 -0.097 0.000 2.442 66 E HA 0.447 4.798 4.350 0.000 0.000 0.262 66 E C 0.189 176.743 176.600 -0.076 0.000 1.004 66 E CA 1.083 57.430 56.400 -0.088 0.000 0.928 66 E CB 0.433 30.101 29.700 -0.054 0.000 0.937 66 E HN 1.176 nan 8.360 nan 0.000 0.446 67 G N 2.240 110.996 108.800 -0.074 0.000 2.315 67 G HA2 0.231 4.191 3.960 0.000 0.000 0.294 67 G HA3 0.231 4.191 3.960 0.000 0.000 0.294 67 G C -1.454 173.298 174.900 -0.247 0.000 1.300 67 G CA -0.965 43.992 45.100 -0.238 0.000 0.843 67 G HN 0.459 nan 8.290 nan 0.000 0.527 68 I N 0.801 121.152 120.570 -0.365 0.000 2.354 68 I HA 0.478 4.648 4.170 0.000 0.000 0.292 68 I C -0.866 175.056 176.117 -0.324 0.000 0.989 68 I CA -0.649 60.514 61.300 -0.228 0.000 1.188 68 I CB 1.388 39.313 38.000 -0.124 0.000 1.342 68 I HN 0.399 nan 8.210 nan 0.000 0.457 69 Y N 4.816 124.895 120.300 -0.367 0.000 2.528 69 Y HA 0.535 5.085 4.550 0.000 0.000 0.335 69 Y C -0.023 175.687 175.900 -0.317 0.000 1.093 69 Y CA -0.864 57.019 58.100 -0.361 0.000 1.134 69 Y CB 1.810 39.839 38.460 -0.718 0.000 1.253 69 Y HN 0.373 nan 8.280 nan 0.000 0.478 70 K N 1.270 121.609 120.400 -0.103 0.000 2.507 70 K HA 0.676 4.996 4.320 0.000 0.000 0.252 70 K C -2.251 174.360 176.600 0.018 0.000 0.943 70 K CA -0.559 55.584 56.287 -0.239 0.000 0.808 70 K CB 1.436 33.361 32.500 -0.959 0.000 1.142 70 K HN 0.512 nan 8.250 nan 0.000 0.426 71 V N 4.249 124.221 119.914 0.096 0.000 2.347 71 V HA 0.261 4.381 4.120 0.000 0.000 0.280 71 V C -0.415 175.702 176.094 0.039 0.000 1.021 71 V CA -0.553 61.811 62.300 0.107 0.000 0.847 71 V CB 1.156 33.065 31.823 0.142 0.000 0.990 71 V HN 0.828 nan 8.190 nan 0.000 0.444 72 E N 6.117 126.343 120.200 0.045 0.000 2.129 72 E HA 0.504 4.854 4.350 0.000 0.000 0.268 72 E C -1.279 175.320 176.600 -0.001 0.000 0.900 72 E CA -0.627 55.751 56.400 -0.038 0.000 0.755 72 E CB 1.366 30.979 29.700 -0.144 0.000 1.117 72 E HN 0.658 nan 8.360 nan 0.000 0.410 73 I N 3.938 124.488 120.570 -0.033 0.000 2.321 73 I HA 0.145 4.315 4.170 0.000 0.000 0.291 73 I C -0.336 175.784 176.117 0.005 0.000 0.998 73 I CA -0.820 60.453 61.300 -0.044 0.000 1.227 73 I CB 1.358 39.285 38.000 -0.121 0.000 1.368 73 I HN 0.432 nan 8.210 nan 0.000 0.466 74 D N 5.448 125.871 120.400 0.038 0.000 2.545 74 D HA 0.012 4.652 4.640 0.000 0.000 0.227 74 D C 1.620 177.959 176.300 0.066 0.000 1.150 74 D CA 0.132 54.185 54.000 0.089 0.000 1.046 74 D CB 0.594 41.465 40.800 0.118 0.000 1.098 74 D HN 0.634 nan 8.370 nan 0.000 0.502 75 T N -1.790 112.807 114.554 0.072 0.000 2.951 75 T HA -0.144 4.206 4.350 0.000 0.000 0.268 75 T C 1.704 176.542 174.700 0.230 0.000 1.073 75 T CA 0.554 62.706 62.100 0.086 0.000 1.134 75 T CB 0.314 69.279 68.868 0.161 0.000 0.884 75 T HN 0.176 nan 8.240 nan 0.000 0.479 76 K N 1.044 121.575 120.400 0.218 0.000 2.025 76 K HA -0.047 4.273 4.320 0.000 0.000 0.207 76 K C 2.533 179.240 176.600 0.178 0.000 1.049 76 K CA 1.414 57.834 56.287 0.222 0.000 0.933 76 K CB -0.276 32.302 32.500 0.130 0.000 0.714 76 K HN 0.344 nan 8.250 nan 0.000 0.438 77 S N 0.100 115.877 115.700 0.129 0.000 2.402 77 S HA -0.150 4.320 4.470 0.000 0.000 0.229 77 S C 1.538 176.182 174.600 0.073 0.000 1.021 77 S CA 1.013 59.268 58.200 0.092 0.000 0.974 77 S CB -0.403 62.846 63.200 0.081 0.000 0.800 77 S HN 0.406 nan 8.310 nan 0.000 0.484 78 Y N 0.991 121.247 120.300 -0.074 0.000 2.089 78 Y HA -0.192 4.358 4.550 -0.000 0.000 0.282 78 Y C 1.873 177.663 175.900 -0.182 0.000 1.139 78 Y CA 1.394 59.370 58.100 -0.206 0.000 1.123 78 Y CB -0.646 37.575 38.460 -0.398 0.000 0.980 78 Y HN 0.260 nan 8.280 nan 0.000 0.493 79 W N 0.859 122.179 121.300 0.033 0.000 2.363 79 W HA -0.143 4.517 4.660 -0.000 0.000 0.296 79 W C 2.447 178.915 176.519 -0.084 0.000 1.212 79 W CA 1.355 58.669 57.345 -0.051 0.000 1.260 79 W CB -0.158 29.349 29.460 0.079 0.000 1.131 79 W HN -0.040 nan 8.180 nan 0.000 0.530 80 K N 0.003 120.498 120.400 0.159 0.000 2.057 80 K HA -0.109 4.211 4.320 0.000 0.000 0.206 80 K C 2.276 178.886 176.600 0.017 0.000 1.050 80 K CA 1.326 57.664 56.287 0.086 0.000 0.935 80 K CB -0.531 32.014 32.500 0.075 0.000 0.715 80 K HN 0.094 nan 8.250 nan 0.000 0.439 81 A N 0.784 123.578 122.820 -0.043 0.000 1.978 81 A HA -0.114 4.206 4.320 0.000 0.000 0.220 81 A C 2.087 179.609 177.584 -0.103 0.000 1.170 81 A CA 1.183 53.172 52.037 -0.078 0.000 0.636 81 A CB -0.528 18.408 19.000 -0.107 0.000 0.810 81 A HN 0.118 nan 8.150 nan 0.000 0.448 82 L N -1.358 119.775 121.223 -0.149 0.000 2.599 82 L HA 0.336 4.676 4.340 0.000 0.000 0.230 82 L C 1.921 178.803 176.870 0.019 0.000 1.141 82 L CA 0.709 55.497 54.840 -0.088 0.000 0.877 82 L CB -1.629 40.358 42.059 -0.120 0.000 1.009 82 L HN 1.188 nan 8.230 nan 0.000 0.447 83 G N -0.199 108.622 108.800 0.035 0.000 2.136 83 G HA2 -0.261 3.699 3.960 0.000 0.000 0.242 83 G HA3 -0.261 3.699 3.960 0.000 0.000 0.242 83 G C 0.090 175.039 174.900 0.081 0.000 0.989 83 G CA 0.187 45.318 45.100 0.052 0.000 0.682 83 G HN 0.496 nan 8.290 nan 0.000 0.522 84 I N 0.875 121.524 120.570 0.132 0.000 2.498 84 I HA 0.464 4.634 4.170 0.000 0.000 0.301 84 I C 0.371 176.557 176.117 0.116 0.000 0.984 84 I CA -0.649 60.726 61.300 0.125 0.000 1.204 84 I CB 1.955 40.044 38.000 0.150 0.000 1.362 84 I HN 0.028 nan 8.210 nan 0.000 0.471 85 S N 6.584 122.330 115.700 0.076 0.000 2.434 85 S HA 0.372 4.842 4.470 0.000 0.000 0.318 85 S C -2.157 172.439 174.600 -0.007 0.000 1.062 85 S CA -1.079 57.157 58.200 0.060 0.000 1.116 85 S CB 0.514 63.754 63.200 0.067 0.000 0.977 85 S HN 0.398 nan 8.310 nan 0.000 0.480 86 P HA 0.306 nan 4.420 nan 0.000 0.280 86 P C 0.519 177.601 177.300 -0.364 0.000 1.272 86 P CA -0.702 62.258 63.100 -0.232 0.000 0.819 86 P CB 0.719 32.435 31.700 0.026 0.000 1.122 87 F N 0.640 120.093 119.950 -0.828 0.000 2.149 87 F HA 0.030 4.557 4.527 -0.000 0.000 0.294 87 F C 0.952 176.487 175.800 -0.442 0.000 1.095 87 F CA 1.071 58.591 58.000 -0.800 0.000 1.276 87 F CB -0.742 37.632 39.000 -1.044 0.000 1.023 87 F HN 0.302 nan 8.300 nan 0.000 0.480 88 H N 0.129 119.097 119.070 -0.170 0.000 2.482 88 H HA 0.208 4.764 4.556 0.000 0.000 0.344 88 H C 1.232 176.456 175.328 -0.174 0.000 1.151 88 H CA -0.213 55.717 56.048 -0.197 0.000 1.300 88 H CB 0.752 30.566 29.762 0.086 0.000 1.494 88 H HN 0.009 nan 8.280 nan 0.000 0.542 89 E N 1.132 121.240 120.200 -0.153 0.000 2.112 89 E HA -0.037 4.313 4.350 0.000 0.000 0.190 89 E C 0.335 176.898 176.600 -0.061 0.000 0.979 89 E CA 1.029 57.335 56.400 -0.156 0.000 0.814 89 E CB 0.239 29.779 29.700 -0.267 0.000 0.762 89 E HN 0.739 nan 8.360 nan 0.000 0.460 90 H N -2.826 116.272 119.070 0.046 0.000 2.902 90 H HA 0.676 5.232 4.556 -0.000 0.000 0.297 90 H C -1.148 174.092 175.328 -0.146 0.000 1.406 90 H CA -0.866 55.167 56.048 -0.025 0.000 1.134 90 H CB 0.913 30.654 29.762 -0.036 0.000 1.833 90 H HN -0.037 nan 8.280 nan 0.000 0.527 91 A N -0.167 122.561 122.820 -0.153 0.000 2.312 91 A HA 0.667 4.987 4.320 0.000 0.000 0.328 91 A C -0.229 177.288 177.584 -0.113 0.000 1.158 91 A CA 0.083 51.773 52.037 -0.578 0.000 0.821 91 A CB 0.899 19.160 19.000 -1.232 0.000 1.170 91 A HN 0.966 nan 8.150 nan 0.000 0.490 92 E N 0.432 120.635 120.200 0.004 0.000 2.246 92 E HA 0.583 4.933 4.350 0.000 0.000 0.266 92 E C -1.612 175.049 176.600 0.102 0.000 0.880 92 E CA -0.678 55.771 56.400 0.082 0.000 0.762 92 E CB 1.699 nan 29.700 nan 0.000 1.180 92 E HN 1.056 nan 8.360 nan 0.000 0.416 93 V N 2.359 122.329 119.914 0.094 0.000 2.409 93 V HA 0.600 4.720 4.120 0.000 0.000 0.290 93 V C -0.461 175.783 176.094 0.250 0.000 1.017 93 V CA -0.831 61.574 62.300 0.176 0.000 0.841 93 V CB 1.369 33.291 31.823 0.165 0.000 1.003 93 V HN 0.722 nan 8.190 nan 0.000 0.426 94 V N 6.626 126.695 119.914 0.259 0.000 2.487 94 V HA 0.755 4.875 4.120 0.000 0.000 0.298 94 V C -0.617 175.692 176.094 0.359 0.000 1.028 94 V CA -0.541 61.892 62.300 0.222 0.000 0.860 94 V CB 1.438 33.358 31.823 0.161 0.000 0.991 94 V HN 0.828 nan 8.190 nan 0.000 0.427 95 F N 0.903 120.930 119.950 0.129 0.000 2.678 95 F HA 0.695 5.222 4.527 0.000 0.000 0.308 95 F C -0.409 175.453 175.800 0.103 0.000 1.118 95 F CA -0.944 57.113 58.000 0.096 0.000 0.959 95 F CB 1.161 40.190 39.000 0.048 0.000 1.305 95 F HN 0.236 nan 8.300 nan 0.000 0.443 96 T N 2.312 116.970 114.554 0.173 0.000 2.794 96 T HA 0.673 5.023 4.350 0.000 0.000 0.296 96 T C -0.039 174.745 174.700 0.140 0.000 0.949 96 T CA 0.114 62.258 62.100 0.073 0.000 1.101 96 T CB 0.822 69.739 68.868 0.082 0.000 0.905 96 T HN 0.916 nan 8.240 nan 0.000 0.516 97 A N 3.602 126.409 122.820 -0.022 0.000 2.340 97 A HA 0.674 4.994 4.320 0.000 0.000 0.331 97 A C 0.658 178.197 177.584 -0.075 0.000 1.140 97 A CA -0.847 51.101 52.037 -0.148 0.000 0.801 97 A CB 0.408 19.022 19.000 -0.644 0.000 1.234 97 A HN 0.838 nan 8.150 nan 0.000 0.469 98 N N 0.831 119.607 118.700 0.126 0.000 2.741 98 N HA -0.189 4.551 4.740 0.000 0.000 0.251 98 N C 0.623 176.162 175.510 0.049 0.000 1.112 98 N CA 1.353 54.450 53.050 0.077 0.000 0.750 98 N CB -1.359 37.070 38.487 -0.096 0.000 1.119 98 N HN 0.766 nan 8.380 nan 0.000 0.561 99 D N -0.327 120.119 120.400 0.076 0.000 2.144 99 D HA 0.004 4.644 4.640 0.000 0.000 0.199 99 D C 1.087 177.413 176.300 0.043 0.000 0.984 99 D CA 1.444 55.473 54.000 0.048 0.000 0.834 99 D CB 0.024 40.860 40.800 0.060 0.000 0.955 99 D HN 0.506 nan 8.370 nan 0.000 0.465 100 S N -0.488 115.246 115.700 0.056 0.000 2.526 100 S HA 0.563 5.033 4.470 0.000 0.000 0.247 100 S C 0.528 175.149 174.600 0.034 0.000 1.076 100 S CA 0.108 58.331 58.200 0.039 0.000 1.105 100 S CB 0.378 63.600 63.200 0.038 0.000 0.793 100 S HN 0.795 nan 8.310 nan 0.000 0.458 101 G N 2.798 111.619 108.800 0.034 0.000 2.663 101 G HA2 -0.091 3.869 3.960 0.000 0.000 0.686 101 G HA3 -0.091 3.869 3.960 0.000 0.000 0.686 101 G C -3.372 171.556 174.900 0.046 0.000 1.288 101 G CA -1.389 43.730 45.100 0.031 0.000 0.836 101 G HN 0.133 nan 8.290 nan 0.000 0.584 102 P HA 0.269 nan 4.420 nan 0.000 0.266 102 P C -0.199 177.137 177.300 0.060 0.000 1.195 102 P CA 0.319 63.467 63.100 0.079 0.000 0.768 102 P CB 0.591 32.340 31.700 0.083 0.000 0.838 103 R N 2.368 122.916 120.500 0.080 0.000 2.888 103 R HA 0.524 4.864 4.340 0.000 0.000 0.264 103 R C 0.310 176.539 176.300 -0.117 0.000 1.045 103 R CA -1.045 54.972 56.100 -0.139 0.000 0.962 103 R CB 1.661 31.682 30.300 -0.465 0.000 1.210 103 R HN 0.493 nan 8.270 nan 0.000 0.479 104 R N 0.731 121.089 120.500 -0.238 0.000 2.460 104 R HA 0.456 4.796 4.340 0.000 0.000 0.303 104 R C -0.909 175.218 176.300 -0.288 0.000 0.968 104 R CA -0.505 55.534 56.100 -0.103 0.000 0.889 104 R CB 1.223 31.488 30.300 -0.059 0.000 1.123 104 R HN 0.450 nan 8.270 nan 0.000 0.455 105 Y N 0.144 120.452 120.300 0.013 0.000 2.376 105 Y HA 0.311 4.861 4.550 0.000 0.000 0.340 105 Y C -0.023 175.815 175.900 -0.104 0.000 0.965 105 Y CA -0.636 57.434 58.100 -0.049 0.000 1.078 105 Y CB 2.682 41.125 38.460 -0.029 0.000 1.193 105 Y HN 0.422 nan 8.280 nan 0.000 0.452 106 T N 5.207 119.767 114.554 0.010 0.000 2.815 106 T HA 0.467 4.817 4.350 0.000 0.000 0.289 106 T C -0.693 173.973 174.700 -0.056 0.000 1.000 106 T CA -0.509 61.569 62.100 -0.036 0.000 0.958 106 T CB 0.442 69.281 68.868 -0.049 0.000 0.944 106 T HN 0.221 nan 8.240 nan 0.000 0.442 107 I N 3.388 123.913 120.570 -0.074 0.000 2.321 107 I HA 0.611 4.781 4.170 0.000 0.000 0.291 107 I C 0.456 176.534 176.117 -0.064 0.000 0.998 107 I CA -1.142 60.106 61.300 -0.088 0.000 1.227 107 I CB 0.580 38.524 38.000 -0.093 0.000 1.368 107 I HN 0.684 nan 8.210 nan 0.000 0.466 108 A N 5.548 128.340 122.820 -0.047 0.000 2.340 108 A HA 0.953 5.273 4.320 0.000 0.000 0.331 108 A C -0.511 177.064 177.584 -0.015 0.000 1.140 108 A CA -0.519 51.496 52.037 -0.037 0.000 0.801 108 A CB 1.503 20.486 19.000 -0.027 0.000 1.234 108 A HN 0.809 nan 8.150 nan 0.000 0.469 109 A N 1.259 124.066 122.820 -0.022 0.000 2.398 109 A HA 0.650 4.970 4.320 0.000 0.000 0.301 109 A C -1.360 176.236 177.584 0.021 0.000 1.041 109 A CA -0.401 51.641 52.037 0.009 0.000 0.711 109 A CB 1.186 20.158 19.000 -0.048 0.000 1.240 109 A HN 1.679 nan 8.150 nan 0.000 0.420 110 L N 3.250 124.525 121.223 0.087 0.000 2.305 110 L HA 0.723 5.063 4.340 0.000 0.000 0.284 110 L C -1.318 175.663 176.870 0.186 0.000 1.013 110 L CA -0.268 54.633 54.840 0.102 0.000 0.819 110 L CB 0.954 43.069 42.059 0.094 0.000 1.227 110 L HN 0.605 nan 8.230 nan 0.000 0.417 111 L N 4.634 125.989 121.223 0.220 0.000 2.322 111 L HA 0.662 5.002 4.340 0.000 0.000 0.281 111 L C -0.086 177.147 176.870 0.605 0.000 1.014 111 L CA -0.362 54.726 54.840 0.413 0.000 0.815 111 L CB 1.711 43.984 42.059 0.358 0.000 1.247 111 L HN 0.646 nan 8.230 nan 0.000 0.421 112 S N 2.276 118.266 115.700 0.483 0.000 2.634 112 S HA 0.447 4.917 4.470 0.000 0.000 0.296 112 S C -1.989 172.488 174.600 -0.206 0.000 1.104 112 S CA -1.075 57.233 58.200 0.181 0.000 0.920 112 S CB 2.364 65.633 63.200 0.114 0.000 1.111 112 S HN 0.357 nan 8.310 nan 0.000 0.493 113 P HA -0.105 nan 4.420 nan 0.000 0.216 113 P C 0.058 177.215 177.300 -0.240 0.000 1.154 113 P CA 1.541 64.142 63.100 -0.832 0.000 0.865 113 P CB 0.053 31.470 31.700 -0.473 0.000 0.789 114 Y N -1.554 118.690 120.300 -0.092 0.000 2.660 114 Y HA 0.308 4.858 4.550 -0.000 0.000 0.254 114 Y C 0.771 176.770 175.900 0.164 0.000 1.176 114 Y CA -0.137 57.970 58.100 0.013 0.000 1.195 114 Y CB 0.263 38.638 38.460 -0.141 0.000 1.190 114 Y HN -0.074 nan 8.280 nan 0.000 0.535 115 S N -0.790 115.126 115.700 0.360 0.000 2.587 115 S HA 0.732 5.202 4.470 0.000 0.000 0.269 115 S C -1.499 173.260 174.600 0.266 0.000 1.154 115 S CA -0.763 57.603 58.200 0.278 0.000 0.824 115 S CB 1.879 65.150 63.200 0.119 0.000 1.118 115 S HN 0.207 nan 8.310 nan 0.000 0.462 116 Y N -1.300 119.031 120.300 0.053 0.000 2.624 116 Y HA 0.850 5.400 4.550 -0.000 0.000 0.334 116 Y C -0.871 175.041 175.900 0.020 0.000 1.155 116 Y CA -0.523 57.601 58.100 0.039 0.000 1.046 116 Y CB 0.943 39.399 38.460 -0.007 0.000 1.316 116 Y HN 1.219 nan 8.280 nan 0.000 0.457 117 S N 0.805 116.641 115.700 0.226 0.000 2.570 117 S HA 0.853 5.323 4.470 0.000 0.000 0.286 117 S C -1.151 173.569 174.600 0.200 0.000 1.099 117 S CA -0.465 57.812 58.200 0.128 0.000 0.913 117 S CB 2.080 65.313 63.200 0.054 0.000 1.085 117 S HN 1.152 nan 8.310 nan 0.000 0.480 118 T N 0.819 115.465 114.554 0.153 0.000 2.933 118 T HA 0.692 5.042 4.350 0.000 0.000 0.305 118 T C -1.148 173.589 174.700 0.062 0.000 1.092 118 T CA -0.222 61.950 62.100 0.121 0.000 1.008 118 T CB 1.886 70.852 68.868 0.164 0.000 1.102 118 T HN 0.942 nan 8.240 nan 0.000 0.469 119 T N 1.833 116.402 114.554 0.026 0.000 2.883 119 T HA 0.811 5.161 4.350 0.000 0.000 0.296 119 T C -1.524 173.162 174.700 -0.024 0.000 1.117 119 T CA -0.295 61.808 62.100 0.006 0.000 1.006 119 T CB 1.399 70.271 68.868 0.006 0.000 1.191 119 T HN 0.960 nan 8.240 nan 0.000 0.508 120 A N 2.189 124.988 122.820 -0.035 0.000 2.355 120 A HA 0.767 5.087 4.320 0.000 0.000 0.317 120 A C -1.006 176.554 177.584 -0.041 0.000 1.094 120 A CA -0.542 51.459 52.037 -0.061 0.000 0.764 120 A CB 1.493 20.427 19.000 -0.110 0.000 1.230 120 A HN 0.698 nan 8.150 nan 0.000 0.448 121 V N 3.029 122.916 119.914 -0.047 0.000 2.370 121 V HA 0.430 4.550 4.120 0.000 0.000 0.283 121 V C -0.466 175.573 176.094 -0.091 0.000 1.023 121 V CA -0.352 61.915 62.300 -0.055 0.000 0.857 121 V CB 1.348 33.142 31.823 -0.049 0.000 0.985 121 V HN 0.634 nan 8.190 nan 0.000 0.443 122 V N 4.791 124.631 119.914 -0.123 0.000 2.409 122 V HA 0.630 4.750 4.120 0.000 0.000 0.291 122 V C 0.226 176.197 176.094 -0.204 0.000 1.020 122 V CA -0.368 61.779 62.300 -0.256 0.000 0.848 122 V CB 2.013 33.686 31.823 -0.249 0.000 0.990 122 V HN 0.990 nan 8.190 nan 0.000 0.430 123 T N 1.144 115.563 114.554 -0.225 0.000 2.908 123 T HA 0.531 4.881 4.350 0.000 0.000 0.290 123 T C -0.335 174.280 174.700 -0.141 0.000 1.034 123 T CA -0.743 61.272 62.100 -0.142 0.000 1.010 123 T CB 2.186 70.997 68.868 -0.095 0.000 1.068 123 T HN 0.488 nan 8.240 nan 0.000 0.481 124 N N 0.000 118.647 118.700 -0.088 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.012 53.050 -0.063 0.000 0.885 124 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667