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 1sib_1_I DATA FIRST_RESID 8 DATA SEQUENCE KSFPEVVGKT VDQAREYFTL HYPQYDVYFL PEGSPVTLDL RYNRVKVFYN DATA SEQUENCE PGTNVVNHVP HVG 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.478 176.600 -0.203 0.000 0.988 8 K CA 0.000 56.187 56.287 -0.168 0.000 0.838 8 K CB 0.000 32.347 32.500 -0.255 0.000 1.064 9 S N 2.939 118.484 115.700 -0.257 0.000 2.568 9 S HA 0.738 5.209 4.470 0.001 0.000 0.302 9 S C -1.334 173.154 174.600 -0.186 0.000 1.082 9 S CA -0.580 57.581 58.200 -0.064 0.000 1.009 9 S CB 0.533 63.783 63.200 0.083 0.000 1.069 9 S HN 0.418 nan 8.310 nan 0.000 0.500 10 F N 1.959 121.961 119.950 0.086 0.000 2.660 10 F HA 0.364 4.892 4.527 0.001 0.000 0.352 10 F C -2.093 173.808 175.800 0.169 0.000 1.257 10 F CA -2.382 55.698 58.000 0.133 0.000 1.200 10 F CB 0.802 39.864 39.000 0.104 0.000 1.473 10 F HN 0.296 nan 8.300 nan 0.000 0.561 11 P HA -0.058 nan 4.420 nan 0.000 0.249 11 P C 0.632 178.053 177.300 0.201 0.000 1.241 11 P CA 0.720 63.952 63.100 0.220 0.000 0.781 11 P CB 0.268 32.060 31.700 0.155 0.000 1.088 12 E N -0.404 119.945 120.200 0.248 0.000 2.489 12 E HA 0.041 4.391 4.350 0.001 0.000 0.193 12 E C 1.208 177.912 176.600 0.174 0.000 1.057 12 E CA 0.155 56.664 56.400 0.182 0.000 0.866 12 E CB -0.595 29.213 29.700 0.180 0.000 0.916 12 E HN 0.117 nan 8.360 nan 0.000 0.500 13 V N 0.564 120.636 119.914 0.262 0.000 3.212 13 V HA 0.025 4.146 4.120 0.001 0.000 0.244 13 V C 0.926 177.140 176.094 0.199 0.000 1.151 13 V CA 0.149 62.612 62.300 0.272 0.000 1.119 13 V CB 0.760 32.782 31.823 0.331 0.000 0.838 13 V HN 0.037 nan 8.190 nan 0.000 0.470 14 V N 2.045 122.065 119.914 0.177 0.000 2.493 14 V HA 0.475 4.595 4.120 0.001 0.000 0.292 14 V C 1.227 177.383 176.094 0.104 0.000 1.016 14 V CA 1.639 64.022 62.300 0.138 0.000 1.097 14 V CB -0.254 31.639 31.823 0.117 0.000 0.947 14 V HN 0.613 nan 8.190 nan 0.000 0.479 15 G N 4.894 113.752 108.800 0.096 0.000 2.650 15 G HA2 -0.125 3.836 3.960 0.001 0.000 0.193 15 G HA3 -0.125 3.836 3.960 0.001 0.000 0.193 15 G C 0.147 175.088 174.900 0.068 0.000 2.403 15 G CA -0.288 44.851 45.100 0.066 0.000 1.493 15 G HN 0.614 nan 8.290 nan 0.000 0.459 16 K N 1.780 122.225 120.400 0.076 0.000 2.402 16 K HA 0.414 4.734 4.320 0.001 0.000 0.265 16 K C 0.573 177.224 176.600 0.086 0.000 0.978 16 K CA 0.878 57.206 56.287 0.069 0.000 0.913 16 K CB 0.032 32.581 32.500 0.082 0.000 0.954 16 K HN 0.631 nan 8.250 nan 0.000 0.511 17 T N -2.791 111.790 114.554 0.044 0.000 2.934 17 T HA 0.149 4.499 4.350 0.001 0.000 0.283 17 T C 1.451 176.146 174.700 -0.008 0.000 1.005 17 T CA -1.050 61.053 62.100 0.004 0.000 1.041 17 T CB 1.343 70.186 68.868 -0.041 0.000 1.042 17 T HN 0.248 nan 8.240 nan 0.000 0.505 18 V N 1.576 121.436 119.914 -0.090 0.000 2.277 18 V HA -0.247 3.874 4.120 0.001 0.000 0.253 18 V C 2.444 178.375 176.094 -0.273 0.000 1.067 18 V CA 2.375 64.558 62.300 -0.195 0.000 1.047 18 V CB -0.784 30.780 31.823 -0.431 0.000 0.649 18 V HN 0.916 nan 8.190 nan 0.000 0.447 19 D N -0.601 119.669 120.400 -0.215 0.000 2.117 19 D HA -0.187 4.453 4.640 0.001 0.000 0.197 19 D C 2.244 178.493 176.300 -0.085 0.000 0.987 19 D CA 1.311 55.208 54.000 -0.172 0.000 0.829 19 D CB -0.225 40.497 40.800 -0.131 0.000 0.961 19 D HN 0.592 nan 8.370 nan 0.000 0.460 20 Q N 1.018 120.793 119.800 -0.041 0.000 1.942 20 Q HA -0.109 4.231 4.340 0.001 0.000 0.203 20 Q C 2.490 178.536 176.000 0.077 0.000 0.987 20 Q CA 1.392 57.197 55.803 0.003 0.000 0.844 20 Q CB -0.383 28.359 28.738 0.008 0.000 0.911 20 Q HN 0.215 nan 8.270 nan 0.000 0.423 21 A N 1.792 124.706 122.820 0.156 0.000 1.927 21 A HA -0.274 4.046 4.320 0.001 0.000 0.220 21 A C 2.187 180.030 177.584 0.431 0.000 1.185 21 A CA 1.805 54.057 52.037 0.357 0.000 0.639 21 A CB -0.662 18.653 19.000 0.524 0.000 0.820 21 A HN 0.148 nan 8.150 nan 0.000 0.451 22 R N 0.055 120.674 120.500 0.199 0.000 2.096 22 R HA -0.177 4.164 4.340 0.001 0.000 0.240 22 R C 2.053 178.456 176.300 0.172 0.000 1.139 22 R CA 2.216 58.388 56.100 0.120 0.000 0.952 22 R CB -0.810 29.332 30.300 -0.264 0.000 0.854 22 R HN 0.799 nan 8.270 nan 0.000 0.436 23 E N -1.006 119.252 120.200 0.096 0.000 2.028 23 E HA -0.206 4.144 4.350 0.001 0.000 0.191 23 E C 1.800 178.455 176.600 0.092 0.000 0.988 23 E CA 0.939 57.376 56.400 0.063 0.000 0.799 23 E CB -0.344 29.362 29.700 0.010 0.000 0.755 23 E HN 0.251 nan 8.360 nan 0.000 0.447 24 Y N 1.118 121.351 120.300 -0.111 0.000 1.974 24 Y HA -0.335 4.215 4.550 0.000 0.000 0.255 24 Y C 1.919 177.664 175.900 -0.259 0.000 1.125 24 Y CA 1.903 59.804 58.100 -0.332 0.000 1.085 24 Y CB -1.315 36.918 38.460 -0.377 0.000 0.957 24 Y HN 0.070 nan 8.280 nan 0.000 0.484 25 F N 0.743 120.719 119.950 0.044 0.000 2.085 25 F HA -0.327 4.201 4.527 0.001 0.000 0.299 25 F C 2.638 178.501 175.800 0.104 0.000 1.096 25 F CA 2.644 60.629 58.000 -0.024 0.000 1.227 25 F CB -1.352 37.609 39.000 -0.066 0.000 0.983 25 F HN 0.084 nan 8.300 nan 0.000 0.482 26 T N 0.338 115.053 114.554 0.268 0.000 2.833 26 T HA -0.168 4.182 4.350 0.001 0.000 0.269 26 T C 2.131 176.924 174.700 0.155 0.000 1.054 26 T CA 1.110 63.321 62.100 0.183 0.000 1.135 26 T CB -0.428 68.511 68.868 0.118 0.000 0.869 26 T HN 0.217 nan 8.240 nan 0.000 0.466 27 L N -0.351 120.963 121.223 0.152 0.000 2.022 27 L HA -0.024 4.317 4.340 0.001 0.000 0.204 27 L C 2.623 179.636 176.870 0.238 0.000 1.076 27 L CA 1.432 56.371 54.840 0.165 0.000 0.749 27 L CB -0.235 41.887 42.059 0.105 0.000 0.903 27 L HN 0.365 nan 8.230 nan 0.000 0.439 28 H N -1.936 117.135 119.070 0.001 0.000 2.307 28 H HA -0.108 4.449 4.556 0.001 0.000 0.303 28 H C 0.215 175.284 175.328 -0.430 0.000 1.073 28 H CA 1.175 57.072 56.048 -0.252 0.000 1.338 28 H CB 0.281 29.893 29.762 -0.249 0.000 1.389 28 H HN 0.276 nan 8.280 nan 0.000 0.503 29 Y N 0.267 120.781 120.300 0.356 0.000 2.631 29 Y HA 0.200 4.751 4.550 0.000 0.000 0.361 29 Y C -1.757 174.306 175.900 0.272 0.000 0.941 29 Y CA -2.823 55.506 58.100 0.381 0.000 1.327 29 Y CB 0.427 39.292 38.460 0.676 0.000 1.299 29 Y HN 0.171 nan 8.280 nan 0.000 0.578 30 P HA -0.256 nan 4.420 nan 0.000 0.221 30 P C 1.245 178.595 177.300 0.083 0.000 1.141 30 P CA 1.443 64.633 63.100 0.151 0.000 0.794 30 P CB 0.343 32.097 31.700 0.090 0.000 0.764 31 Q N -1.266 118.543 119.800 0.014 0.000 2.245 31 Q HA -0.115 4.225 4.340 0.001 0.000 0.201 31 Q C 0.267 176.149 176.000 -0.195 0.000 0.955 31 Q CA 0.866 56.573 55.803 -0.160 0.000 0.870 31 Q CB -0.887 27.665 28.738 -0.310 0.000 0.945 31 Q HN 0.226 nan 8.270 nan 0.000 0.461 32 Y N 2.039 122.383 120.300 0.073 0.000 2.319 32 Y HA 0.210 4.760 4.550 0.000 0.000 0.328 32 Y C 0.098 175.912 175.900 -0.143 0.000 1.133 32 Y CA -1.326 56.754 58.100 -0.033 0.000 1.265 32 Y CB 0.719 39.135 38.460 -0.074 0.000 1.218 32 Y HN -0.017 nan 8.280 nan 0.000 0.508 33 D N 3.079 123.486 120.400 0.012 0.000 2.393 33 D HA 0.259 4.899 4.640 0.001 0.000 0.232 33 D C -0.944 175.078 176.300 -0.463 0.000 1.192 33 D CA 0.079 53.958 54.000 -0.202 0.000 0.882 33 D CB 0.491 41.251 40.800 -0.066 0.000 1.038 33 D HN 0.226 nan 8.370 nan 0.000 0.499 34 V N 4.388 123.923 119.914 -0.632 0.000 2.612 34 V HA 0.404 4.524 4.120 0.001 0.000 0.301 34 V C -0.562 174.935 176.094 -0.995 0.000 1.046 34 V CA -0.657 61.133 62.300 -0.850 0.000 0.946 34 V CB 1.200 32.432 31.823 -0.985 0.000 1.003 34 V HN 0.328 nan 8.190 nan 0.000 0.459 35 Y N 2.303 122.213 120.300 -0.650 0.000 2.442 35 Y HA 0.679 5.229 4.550 0.000 0.000 0.344 35 Y C -0.618 174.856 175.900 -0.710 0.000 0.976 35 Y CA -0.915 56.918 58.100 -0.445 0.000 1.040 35 Y CB 1.869 40.138 38.460 -0.319 0.000 1.228 35 Y HN 0.487 nan 8.280 nan 0.000 0.451 36 F N 3.816 123.751 119.950 -0.024 0.000 2.436 36 F HA 0.747 5.274 4.527 0.000 0.000 0.340 36 F C -0.577 175.177 175.800 -0.076 0.000 1.113 36 F CA -0.816 57.195 58.000 0.018 0.000 1.022 36 F CB 1.106 40.230 39.000 0.207 0.000 1.128 36 F HN 0.151 nan 8.300 nan 0.000 0.466 37 L N 4.223 125.258 121.223 -0.313 0.000 2.482 37 L HA 0.488 4.829 4.340 0.001 0.000 0.263 37 L C -2.606 173.870 176.870 -0.656 0.000 0.957 37 L CA -2.341 52.252 54.840 -0.412 0.000 0.836 37 L CB 2.616 44.469 42.059 -0.342 0.000 1.324 37 L HN 0.308 nan 8.230 nan 0.000 0.406 38 P HA -0.011 nan 4.420 nan 0.000 0.266 38 P C -0.861 176.376 177.300 -0.105 0.000 1.186 38 P CA -0.081 62.752 63.100 -0.444 0.000 0.767 38 P CB 0.251 31.864 31.700 -0.144 0.000 0.820 39 E N 1.090 121.274 120.200 -0.028 0.000 2.436 39 E HA 0.262 4.612 4.350 0.001 0.000 0.262 39 E C 1.389 177.935 176.600 -0.090 0.000 1.063 39 E CA 0.255 56.654 56.400 -0.002 0.000 0.944 39 E CB -0.375 29.365 29.700 0.066 0.000 0.950 39 E HN 0.742 nan 8.360 nan 0.000 0.444 40 G N 1.925 110.571 108.800 -0.257 0.000 2.284 40 G HA2 -0.392 3.569 3.960 0.001 0.000 0.247 40 G HA3 -0.392 3.569 3.960 0.001 0.000 0.247 40 G C 0.454 175.279 174.900 -0.125 0.000 1.012 40 G CA 0.267 45.249 45.100 -0.196 0.000 0.618 40 G HN 0.940 nan 8.290 nan 0.000 0.521 41 S N 1.433 117.109 115.700 -0.041 0.000 2.558 41 S HA 0.450 4.920 4.470 0.001 0.000 0.293 41 S C -2.040 172.558 174.600 -0.003 0.000 1.292 41 S CA -0.152 58.050 58.200 0.003 0.000 1.063 41 S CB 1.043 64.265 63.200 0.036 0.000 0.831 41 S HN 0.363 nan 8.310 nan 0.000 0.499 42 P HA 0.415 nan 4.420 nan 0.000 0.287 42 P C -0.540 176.748 177.300 -0.021 0.000 1.281 42 P CA -0.680 62.402 63.100 -0.029 0.000 0.781 42 P CB 0.976 32.657 31.700 -0.032 0.000 0.903 43 V N 0.203 120.105 119.914 -0.019 0.000 3.103 43 V HA 0.736 4.857 4.120 0.001 0.000 0.318 43 V C 0.196 176.266 176.094 -0.041 0.000 1.114 43 V CA -1.020 61.263 62.300 -0.028 0.000 1.020 43 V CB 1.390 33.217 31.823 0.007 0.000 1.085 43 V HN 0.570 nan 8.190 nan 0.000 0.446 44 T N -0.166 114.353 114.554 -0.058 0.000 2.794 44 T HA 0.493 4.843 4.350 0.001 0.000 0.296 44 T C 0.197 174.868 174.700 -0.048 0.000 0.949 44 T CA -0.381 61.686 62.100 -0.056 0.000 1.101 44 T CB 0.348 69.174 68.868 -0.071 0.000 0.905 44 T HN 0.604 nan 8.240 nan 0.000 0.516 45 L N 3.759 124.960 121.223 -0.037 0.000 2.922 45 L HA 0.234 4.574 4.340 0.001 0.000 0.244 45 L C 0.614 177.464 176.870 -0.034 0.000 1.324 45 L CA -0.530 54.291 54.840 -0.031 0.000 1.172 45 L CB -0.954 41.091 42.059 -0.025 0.000 1.545 45 L HN 0.778 nan 8.230 nan 0.000 0.438 46 D N -0.356 120.017 120.400 -0.045 0.000 2.440 46 D HA 0.339 4.979 4.640 0.001 0.000 0.258 46 D C -0.404 175.849 176.300 -0.078 0.000 1.092 46 D CA -0.616 53.356 54.000 -0.046 0.000 1.016 46 D CB 1.991 42.767 40.800 -0.039 0.000 1.141 46 D HN -0.212 nan 8.370 nan 0.000 0.552 47 L N 0.558 121.716 121.223 -0.108 0.000 2.305 47 L HA 0.416 4.756 4.340 0.001 0.000 0.284 47 L C 0.007 176.652 176.870 -0.376 0.000 1.013 47 L CA -0.452 54.236 54.840 -0.254 0.000 0.819 47 L CB 0.987 42.876 42.059 -0.284 0.000 1.227 47 L HN 0.435 nan 8.230 nan 0.000 0.417 48 R N 3.595 123.847 120.500 -0.412 0.000 2.513 48 R HA 0.291 4.631 4.340 0.001 0.000 0.301 48 R C -0.430 175.626 176.300 -0.407 0.000 0.968 48 R CA -0.633 55.297 56.100 -0.283 0.000 0.872 48 R CB 1.581 31.836 30.300 -0.075 0.000 1.177 48 R HN 0.398 nan 8.270 nan 0.000 0.444 49 Y N 0.820 121.167 120.300 0.079 0.000 2.546 49 Y HA -0.029 4.521 4.550 0.000 0.000 0.287 49 Y C 1.405 177.418 175.900 0.189 0.000 1.158 49 Y CA 0.627 58.794 58.100 0.111 0.000 1.307 49 Y CB -0.029 38.482 38.460 0.084 0.000 1.036 49 Y HN 0.650 nan 8.280 nan 0.000 0.532 50 N N -0.151 118.689 118.700 0.234 0.000 2.214 50 N HA 0.098 4.838 4.740 0.001 0.000 0.214 50 N C 0.280 175.951 175.510 0.268 0.000 1.132 50 N CA -0.373 52.843 53.050 0.277 0.000 0.856 50 N CB 0.443 39.019 38.487 0.148 0.000 1.020 50 N HN 0.039 nan 8.380 nan 0.000 0.509 51 R N 0.916 121.498 120.500 0.135 0.000 2.621 51 R HA 0.504 4.845 4.340 0.001 0.000 0.292 51 R C -1.774 174.445 176.300 -0.134 0.000 0.969 51 R CA -0.656 55.452 56.100 0.012 0.000 0.887 51 R CB 1.634 31.955 30.300 0.034 0.000 1.180 51 R HN -0.035 nan 8.270 nan 0.000 0.450 52 V N 3.696 123.424 119.914 -0.310 0.000 2.487 52 V HA 0.422 4.542 4.120 0.001 0.000 0.298 52 V C -0.494 175.285 176.094 -0.524 0.000 1.028 52 V CA -0.920 61.079 62.300 -0.503 0.000 0.860 52 V CB 1.622 32.903 31.823 -0.903 0.000 0.991 52 V HN 0.725 nan 8.190 nan 0.000 0.427 53 K N 3.044 123.171 120.400 -0.455 0.000 2.265 53 K HA 0.659 4.979 4.320 0.001 0.000 0.267 53 K C -0.792 175.371 176.600 -0.728 0.000 0.994 53 K CA -0.505 55.458 56.287 -0.540 0.000 0.860 53 K CB 2.057 34.274 32.500 -0.471 0.000 1.099 53 K HN 0.646 nan 8.250 nan 0.000 0.448 54 V N 3.491 122.884 119.914 -0.867 0.000 2.409 54 V HA 0.521 4.641 4.120 0.001 0.000 0.291 54 V C -1.295 174.403 176.094 -0.659 0.000 1.020 54 V CA -0.654 61.249 62.300 -0.662 0.000 0.848 54 V CB 0.399 31.878 31.823 -0.574 0.000 0.990 54 V HN 0.494 nan 8.190 nan 0.000 0.430 55 F N 8.359 128.245 119.950 -0.107 0.000 2.411 55 F HA 0.694 5.221 4.527 0.000 0.000 0.355 55 F C 0.086 175.948 175.800 0.103 0.000 1.117 55 F CA -0.409 57.520 58.000 -0.119 0.000 1.139 55 F CB 0.853 39.712 39.000 -0.234 0.000 1.120 55 F HN 0.759 nan 8.300 nan 0.000 0.493 56 Y N 0.303 120.765 120.300 0.269 0.000 2.598 56 Y HA 0.536 5.086 4.550 0.000 0.000 0.340 56 Y C -0.826 175.195 175.900 0.203 0.000 1.038 56 Y CA -2.417 55.819 58.100 0.226 0.000 1.100 56 Y CB 0.675 39.243 38.460 0.180 0.000 1.281 56 Y HN 0.551 nan 8.280 nan 0.000 0.488 57 N N 1.911 120.882 118.700 0.452 0.000 2.499 57 N HA 0.439 5.179 4.740 0.001 0.000 0.281 57 N C -2.805 172.933 175.510 0.380 0.000 1.098 57 N CA -2.137 51.097 53.050 0.307 0.000 0.979 57 N CB 0.998 39.599 38.487 0.190 0.000 1.121 57 N HN 0.391 nan 8.380 nan 0.000 0.466 58 P HA 0.258 nan 4.420 nan 0.000 0.280 58 P C 0.182 177.568 177.300 0.143 0.000 1.386 58 P CA 0.087 63.340 63.100 0.256 0.000 0.899 58 P CB 1.060 32.882 31.700 0.203 0.000 1.098 59 G N 2.992 111.859 108.800 0.110 0.000 1.676 59 G HA2 -0.208 3.752 3.960 0.001 0.000 0.199 59 G HA3 -0.208 3.752 3.960 0.001 0.000 0.199 59 G C 0.962 175.893 174.900 0.051 0.000 1.990 59 G CA 0.020 45.158 45.100 0.064 0.000 1.393 59 G HN 0.246 nan 8.290 nan 0.000 0.449 60 T N 2.021 116.612 114.554 0.062 0.000 3.093 60 T HA -0.053 4.297 4.350 0.001 0.000 0.270 60 T C 1.383 176.114 174.700 0.053 0.000 1.170 60 T CA 1.394 63.525 62.100 0.051 0.000 1.072 60 T CB -0.593 68.308 68.868 0.056 0.000 0.863 60 T HN 0.682 nan 8.240 nan 0.000 0.562 61 N N 0.599 119.333 118.700 0.058 0.000 2.531 61 N HA -0.165 4.575 4.740 0.001 0.000 0.244 61 N C -0.101 175.416 175.510 0.011 0.000 1.167 61 N CA 0.573 53.620 53.050 -0.005 0.000 0.761 61 N CB -0.933 37.473 38.487 -0.135 0.000 1.084 61 N HN 0.466 nan 8.380 nan 0.000 0.562 62 V N -0.639 119.334 119.914 0.097 0.000 2.481 62 V HA 0.403 4.523 4.120 0.001 0.000 0.286 62 V C 0.398 176.613 176.094 0.202 0.000 1.042 62 V CA -0.858 61.509 62.300 0.111 0.000 0.928 62 V CB 1.600 33.466 31.823 0.072 0.000 0.986 62 V HN -0.044 nan 8.190 nan 0.000 0.462 63 V N 7.811 127.858 119.914 0.221 0.000 2.416 63 V HA 0.026 4.146 4.120 0.001 0.000 0.260 63 V C 1.377 177.594 176.094 0.204 0.000 1.018 63 V CA 0.990 63.457 62.300 0.280 0.000 1.120 63 V CB -0.846 31.141 31.823 0.273 0.000 1.081 63 V HN 1.058 nan 8.190 nan 0.000 0.474 64 N N 2.959 121.779 118.700 0.201 0.000 2.295 64 N HA 0.137 4.877 4.740 0.001 0.000 0.221 64 N C -0.163 175.213 175.510 -0.223 0.000 1.129 64 N CA -0.516 52.528 53.050 -0.010 0.000 0.836 64 N CB 0.217 38.661 38.487 -0.072 0.000 1.040 64 N HN 0.777 nan 8.380 nan 0.000 0.494 65 H N -1.322 117.828 119.070 0.134 0.000 3.046 65 H HA 0.247 4.803 4.556 0.000 0.000 0.363 65 H C -1.069 174.341 175.328 0.137 0.000 1.203 65 H CA -0.911 55.208 56.048 0.119 0.000 1.169 65 H CB 1.355 31.176 29.762 0.099 0.000 1.851 65 H HN -0.168 nan 8.280 nan 0.000 0.546 66 V N 3.501 123.570 119.914 0.257 0.000 2.421 66 V HA 0.159 4.279 4.120 0.001 0.000 0.271 66 V C -1.935 174.276 176.094 0.195 0.000 1.031 66 V CA -1.225 61.209 62.300 0.223 0.000 1.032 66 V CB -0.263 31.682 31.823 0.204 0.000 1.009 66 V HN 0.612 nan 8.190 nan 0.000 0.477 67 P HA 0.246 nan 4.420 nan 0.000 0.271 67 P C -0.851 176.584 177.300 0.225 0.000 1.226 67 P CA 0.185 63.309 63.100 0.041 0.000 0.765 67 P CB 0.476 32.151 31.700 -0.042 0.000 0.835 68 H N 0.521 119.691 119.070 0.166 0.000 2.797 68 H HA 0.554 5.110 4.556 0.000 0.000 0.372 68 H C -0.547 174.821 175.328 0.067 0.000 1.168 68 H CA -1.379 54.772 56.048 0.171 0.000 1.163 68 H CB 0.207 30.024 29.762 0.093 0.000 1.778 68 H HN 0.023 nan 8.280 nan 0.000 0.551 69 V N 1.349 121.433 119.914 0.283 0.000 3.096 69 V HA 0.510 4.631 4.120 0.001 0.000 0.306 69 V C 1.138 177.308 176.094 0.126 0.000 1.088 69 V CA 1.391 63.752 62.300 0.102 0.000 1.129 69 V CB 0.651 32.511 31.823 0.061 0.000 1.014 69 V HN 1.358 nan 8.190 nan 0.000 0.486 70 G N 0.000 108.789 108.800 -0.018 0.000 5.446 70 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 70 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 70 G CA 0.000 45.040 45.100 -0.100 0.000 0.502 70 G HN 0.000 nan 8.290 nan 0.000 0.925