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 2qh7_1_B DATA FIRST_RESID 43 DATA SEQUENCE AMINLHIQKD NPKIVHAFDM EDLGDKAVYC RCWRSKKFPF CDGAHTKHNE DATA SEQUENCE ETGDNVGPLI IKKKE 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 43 A HA 0.000 nan 4.320 nan 0.000 0.244 43 A C 0.000 177.544 177.584 -0.066 0.000 1.274 43 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 43 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 44 M N 2.861 122.408 119.600 -0.088 0.000 2.242 44 M HA 0.294 4.774 4.480 -0.001 0.000 0.344 44 M C 0.930 177.138 176.300 -0.154 0.000 1.140 44 M CA 0.189 55.407 55.300 -0.136 0.000 1.160 44 M CB 0.600 33.107 32.600 -0.155 0.000 1.491 44 M HN 0.740 nan 8.290 nan 0.000 0.459 45 I N 0.796 121.232 120.570 -0.224 0.000 2.296 45 I HA -0.112 4.057 4.170 -0.001 0.000 0.242 45 I C 1.056 176.978 176.117 -0.324 0.000 1.087 45 I CA 0.629 61.777 61.300 -0.252 0.000 1.393 45 I CB -0.152 37.659 38.000 -0.314 0.000 1.093 45 I HN 0.688 nan 8.210 nan 0.000 0.421 46 N N 1.396 119.793 118.700 -0.506 0.000 2.430 46 N HA 0.159 4.898 4.740 -0.001 0.000 0.265 46 N C 0.374 175.701 175.510 -0.306 0.000 1.100 46 N CA 0.282 53.072 53.050 -0.433 0.000 0.961 46 N CB 0.952 39.027 38.487 -0.686 0.000 1.075 46 N HN 0.143 nan 8.380 nan 0.000 0.478 47 L N 2.553 123.583 121.223 -0.321 0.000 2.316 47 L HA 0.141 4.481 4.340 -0.001 0.000 0.207 47 L C 0.648 177.252 176.870 -0.444 0.000 1.070 47 L CA 0.586 55.135 54.840 -0.485 0.000 0.820 47 L CB -0.106 41.461 42.059 -0.819 0.000 0.992 47 L HN 0.697 nan 8.230 nan 0.000 0.466 48 H N -1.825 117.230 119.070 -0.026 0.000 3.794 48 H HA 0.330 4.886 4.556 -0.001 0.000 0.258 48 H C 0.215 175.544 175.328 0.002 0.000 1.120 48 H CA -0.495 55.549 56.048 -0.007 0.000 1.166 48 H CB 1.236 31.004 29.762 0.010 0.000 1.517 48 H HN 0.018 nan 8.280 nan 0.000 0.615 49 I N 2.812 123.432 120.570 0.082 0.000 2.416 49 I HA -0.030 4.139 4.170 -0.001 0.000 0.288 49 I C 0.126 176.290 176.117 0.079 0.000 1.051 49 I CA 0.105 61.451 61.300 0.077 0.000 1.375 49 I CB 0.895 38.895 38.000 -0.001 0.000 1.407 49 I HN 0.265 nan 8.210 nan 0.000 0.516 50 Q N 5.137 124.995 119.800 0.097 0.000 2.413 50 Q HA -0.222 4.118 4.340 -0.001 0.000 0.364 50 Q C 0.580 176.608 176.000 0.047 0.000 1.359 50 Q CA 0.212 56.065 55.803 0.084 0.000 1.097 50 Q CB -0.592 28.213 28.738 0.113 0.000 1.286 50 Q HN 0.501 nan 8.270 nan 0.000 0.358 51 K N 0.364 120.784 120.400 0.033 0.000 2.504 51 K HA -0.071 4.249 4.320 -0.001 0.000 0.195 51 K C 0.675 177.277 176.600 0.003 0.000 1.036 51 K CA 0.639 56.930 56.287 0.006 0.000 0.984 51 K CB 0.297 32.801 32.500 0.007 0.000 0.788 51 K HN 0.392 nan 8.250 nan 0.000 0.488 52 D N 0.477 120.885 120.400 0.013 0.000 2.355 52 D HA -0.077 4.563 4.640 -0.001 0.000 0.218 52 D C 0.323 176.625 176.300 0.004 0.000 1.004 52 D CA 0.382 54.387 54.000 0.008 0.000 0.880 52 D CB -0.023 40.785 40.800 0.014 0.000 0.911 52 D HN 0.034 nan 8.370 nan 0.000 0.528 53 N N 1.494 120.198 118.700 0.007 0.000 2.426 53 N HA 0.084 4.824 4.740 -0.001 0.000 0.257 53 N C -1.734 173.770 175.510 -0.012 0.000 1.002 53 N CA -1.713 51.338 53.050 0.001 0.000 0.942 53 N CB 1.890 40.387 38.487 0.015 0.000 1.112 53 N HN -0.174 nan 8.380 nan 0.000 0.499 54 P HA -0.015 nan 4.420 nan 0.000 0.229 54 P C -0.550 176.729 177.300 -0.036 0.000 1.160 54 P CA 0.882 63.965 63.100 -0.029 0.000 0.777 54 P CB 0.424 32.108 31.700 -0.026 0.000 0.814 55 K N 0.372 120.758 120.400 -0.024 0.000 2.651 55 K HA 0.314 4.633 4.320 -0.001 0.000 0.259 55 K C -1.267 175.341 176.600 0.013 0.000 1.017 55 K CA -0.573 55.703 56.287 -0.018 0.000 0.897 55 K CB 1.093 33.582 32.500 -0.018 0.000 1.262 55 K HN -0.178 nan 8.250 nan 0.000 0.460 56 I N 4.845 125.458 120.570 0.071 0.000 2.322 56 I HA 0.197 4.366 4.170 -0.001 0.000 0.292 56 I C -0.457 175.772 176.117 0.187 0.000 1.060 56 I CA -0.689 60.705 61.300 0.156 0.000 1.309 56 I CB 1.211 39.439 38.000 0.381 0.000 1.415 56 I HN 0.194 nan 8.210 nan 0.000 0.492 57 V N 5.866 125.775 119.914 -0.008 0.000 2.604 57 V HA 0.395 4.515 4.120 -0.001 0.000 0.305 57 V C -0.737 175.188 176.094 -0.283 0.000 1.043 57 V CA -0.795 61.484 62.300 -0.035 0.000 0.888 57 V CB 1.923 33.717 31.823 -0.049 0.000 0.995 57 V HN 0.579 nan 8.190 nan 0.000 0.429 58 H N 1.860 120.858 119.070 -0.119 0.000 2.495 58 H HA 0.834 5.390 4.556 -0.001 0.000 0.348 58 H C -0.110 174.974 175.328 -0.406 0.000 1.113 58 H CA -0.082 55.771 56.048 -0.324 0.000 1.195 58 H CB 1.913 31.466 29.762 -0.349 0.000 1.521 58 H HN 0.935 nan 8.280 nan 0.000 0.509 59 A N 3.437 125.962 122.820 -0.492 0.000 2.353 59 A HA 0.624 4.944 4.320 -0.001 0.000 0.299 59 A C -1.598 175.669 177.584 -0.528 0.000 1.089 59 A CA -0.544 51.268 52.037 -0.375 0.000 0.736 59 A CB 0.359 19.238 19.000 -0.201 0.000 1.195 59 A HN 0.480 nan 8.150 nan 0.000 0.447 60 F N 1.090 121.026 119.950 -0.025 0.000 2.532 60 F HA 0.422 4.949 4.527 -0.001 0.000 0.321 60 F C -0.222 175.589 175.800 0.018 0.000 1.089 60 F CA -0.633 57.378 58.000 0.019 0.000 0.926 60 F CB 2.028 41.058 39.000 0.051 0.000 1.168 60 F HN 0.455 nan 8.300 nan 0.000 0.459 61 D N 3.560 124.096 120.400 0.228 0.000 2.308 61 D HA 0.159 4.799 4.640 -0.001 0.000 0.251 61 D C 1.205 177.589 176.300 0.140 0.000 1.127 61 D CA -0.122 53.961 54.000 0.138 0.000 0.876 61 D CB 1.377 42.236 40.800 0.099 0.000 1.176 61 D HN 0.619 nan 8.370 nan 0.000 0.446 62 M N 0.342 120.002 119.600 0.100 0.000 2.374 62 M HA -0.042 4.437 4.480 -0.001 0.000 0.264 62 M C 0.789 177.126 176.300 0.062 0.000 1.067 62 M CA 1.280 56.630 55.300 0.083 0.000 1.103 62 M CB -0.253 32.385 32.600 0.063 0.000 1.402 62 M HN 0.046 nan 8.290 nan 0.000 0.444 63 E N 1.600 121.834 120.200 0.056 0.000 2.274 63 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 63 E C 1.121 177.748 176.600 0.045 0.000 0.996 63 E CA 1.054 57.479 56.400 0.042 0.000 0.840 63 E CB -0.151 29.571 29.700 0.037 0.000 0.772 63 E HN 0.550 nan 8.360 nan 0.000 0.491 64 D N -0.216 120.225 120.400 0.068 0.000 2.349 64 D HA 0.037 4.677 4.640 -0.001 0.000 0.215 64 D C 0.199 176.528 176.300 0.048 0.000 1.016 64 D CA 0.254 54.297 54.000 0.071 0.000 0.870 64 D CB 0.212 41.083 40.800 0.120 0.000 0.917 64 D HN 0.170 nan 8.370 nan 0.000 0.524 65 L N 0.178 121.424 121.223 0.038 0.000 2.399 65 L HA 0.407 4.746 4.340 -0.001 0.000 0.266 65 L C 1.603 178.459 176.870 -0.023 0.000 1.114 65 L CA -0.706 54.133 54.840 -0.002 0.000 0.804 65 L CB 1.171 43.240 42.059 0.018 0.000 1.146 65 L HN -0.061 nan 8.230 nan 0.000 0.451 66 G N 0.110 108.874 108.800 -0.059 0.000 2.679 66 G HA2 0.162 4.122 3.960 -0.001 0.000 0.202 66 G HA3 0.162 4.122 3.960 -0.001 0.000 0.202 66 G C 0.826 175.696 174.900 -0.049 0.000 1.566 66 G CA 0.608 45.672 45.100 -0.059 0.000 1.074 66 G HN 0.772 nan 8.290 nan 0.000 0.564 67 D N -1.084 119.283 120.400 -0.056 0.000 2.144 67 D HA 0.128 4.767 4.640 -0.001 0.000 0.200 67 D C 1.134 177.402 176.300 -0.055 0.000 0.978 67 D CA 1.633 55.605 54.000 -0.047 0.000 0.833 67 D CB -0.033 40.739 40.800 -0.047 0.000 0.961 67 D HN 0.450 nan 8.370 nan 0.000 0.470 68 K N -1.274 119.075 120.400 -0.084 0.000 2.550 68 K HA 0.595 4.915 4.320 -0.001 0.000 0.252 68 K C -2.080 174.419 176.600 -0.170 0.000 0.943 68 K CA -0.430 55.797 56.287 -0.101 0.000 0.806 68 K CB 2.326 34.771 32.500 -0.092 0.000 1.289 68 K HN 0.305 nan 8.250 nan 0.000 0.435 69 A N 2.835 125.531 122.820 -0.206 0.000 2.393 69 A HA 0.669 4.989 4.320 -0.001 0.000 0.306 69 A C -1.413 175.882 177.584 -0.481 0.000 1.050 69 A CA -0.679 51.112 52.037 -0.409 0.000 0.724 69 A CB 1.695 20.398 19.000 -0.496 0.000 1.248 69 A HN 0.336 nan 8.150 nan 0.000 0.424 70 V N 2.892 122.506 119.914 -0.500 0.000 2.376 70 V HA 0.383 4.502 4.120 -0.001 0.000 0.287 70 V C -1.332 174.543 176.094 -0.365 0.000 1.015 70 V CA -0.428 61.680 62.300 -0.319 0.000 0.834 70 V CB 0.517 32.250 31.823 -0.149 0.000 1.001 70 V HN 0.749 nan 8.190 nan 0.000 0.428 71 Y N 2.457 122.709 120.300 -0.079 0.000 2.342 71 Y HA 0.479 5.029 4.550 -0.001 0.000 0.334 71 Y C 0.713 176.485 175.900 -0.213 0.000 1.067 71 Y CA -0.573 57.398 58.100 -0.215 0.000 1.128 71 Y CB 1.367 39.671 38.460 -0.259 0.000 1.200 71 Y HN 0.697 nan 8.280 nan 0.000 0.464 72 C N 4.446 123.644 119.300 -0.171 0.000 2.637 72 C HA 0.295 4.755 4.460 -0.001 0.000 0.418 72 C C 1.186 176.092 174.990 -0.139 0.000 1.319 72 C CA -0.329 58.616 59.018 -0.121 0.000 1.949 72 C CB -0.397 27.293 27.740 -0.083 0.000 2.639 72 C HN 1.011 nan 8.230 nan 0.000 0.594 73 R N 3.007 123.481 120.500 -0.042 0.000 2.535 73 R HA 0.130 4.470 4.340 -0.001 0.000 0.323 73 R C 1.252 177.609 176.300 0.096 0.000 0.979 73 R CA 0.446 56.545 56.100 -0.002 0.000 1.120 73 R CB 0.016 30.337 30.300 0.036 0.000 1.306 73 R HN 0.952 nan 8.270 nan 0.000 0.540 74 C N -2.504 116.842 119.300 0.076 0.000 3.065 74 C HA 0.246 4.706 4.460 -0.001 0.000 0.285 74 C C 0.388 175.507 174.990 0.215 0.000 1.257 74 C CA -0.737 58.348 59.018 0.111 0.000 1.691 74 C CB -0.851 26.908 27.740 0.032 0.000 2.089 74 C HN 0.702 nan 8.230 nan 0.000 0.630 75 W N 0.967 122.288 121.300 0.036 0.000 4.551 75 W HA -0.177 4.483 4.660 -0.001 0.000 0.343 75 W C 1.276 177.713 176.519 -0.137 0.000 1.269 75 W CA 0.764 57.993 57.345 -0.193 0.000 0.799 75 W CB -1.888 27.398 29.460 -0.290 0.000 2.352 75 W HN 0.350 nan 8.180 nan 0.000 1.462 76 R N -0.574 119.996 120.500 0.117 0.000 2.419 76 R HA 0.193 4.532 4.340 -0.001 0.000 0.235 76 R C 1.150 177.529 176.300 0.131 0.000 0.899 76 R CA 0.491 56.656 56.100 0.108 0.000 1.048 76 R CB 0.116 30.471 30.300 0.092 0.000 1.182 76 R HN 0.095 nan 8.270 nan 0.000 0.544 77 S N 1.607 117.411 115.700 0.172 0.000 2.558 77 S HA 0.004 4.474 4.470 -0.001 0.000 0.288 77 S C 1.052 175.757 174.600 0.174 0.000 1.318 77 S CA 0.037 58.341 58.200 0.173 0.000 1.056 77 S CB 0.576 63.900 63.200 0.206 0.000 0.853 77 S HN -0.019 nan 8.310 nan 0.000 0.505 78 K N 2.872 123.351 120.400 0.131 0.000 2.444 78 K HA 0.147 4.466 4.320 -0.001 0.000 0.193 78 K C 0.358 177.040 176.600 0.137 0.000 1.024 78 K CA 0.410 56.770 56.287 0.123 0.000 1.077 78 K CB 0.143 32.694 32.500 0.084 0.000 0.833 78 K HN 0.476 nan 8.250 nan 0.000 0.517 79 K N 0.297 120.789 120.400 0.152 0.000 2.537 79 K HA 0.151 4.471 4.320 -0.001 0.000 0.206 79 K C -0.096 176.615 176.600 0.185 0.000 1.041 79 K CA -0.593 55.796 56.287 0.171 0.000 1.090 79 K CB -0.269 32.316 32.500 0.141 0.000 0.833 79 K HN -0.031 nan 8.250 nan 0.000 0.493 80 F N 4.475 124.433 119.950 0.013 0.000 2.629 80 F HA -0.027 4.500 4.527 -0.001 0.000 0.377 80 F C -0.896 174.786 175.800 -0.197 0.000 1.101 80 F CA -1.131 56.795 58.000 -0.124 0.000 1.301 80 F CB 0.849 39.783 39.000 -0.110 0.000 1.062 80 F HN 0.040 nan 8.300 nan 0.000 0.583 81 P HA -0.013 nan 4.420 nan 0.000 0.245 81 P C -0.596 175.935 177.300 -1.282 0.000 1.212 81 P CA 0.511 62.408 63.100 -2.004 0.000 0.774 81 P CB -0.242 30.371 31.700 -1.811 0.000 0.999 82 F N 0.310 120.004 119.950 -0.427 0.000 2.379 82 F HA 0.252 4.779 4.527 -0.000 0.000 0.332 82 F C 1.296 176.980 175.800 -0.193 0.000 1.096 82 F CA -1.215 56.603 58.000 -0.304 0.000 1.105 82 F CB 0.244 39.084 39.000 -0.267 0.000 1.189 82 F HN -0.124 nan 8.300 nan 0.000 0.515 83 C N 3.808 123.122 119.300 0.023 0.000 2.629 83 C HA 0.197 4.656 4.460 -0.001 0.000 0.410 83 C C 0.936 175.966 174.990 0.066 0.000 1.339 83 C CA -0.418 58.637 59.018 0.062 0.000 1.810 83 C CB -1.269 26.515 27.740 0.074 0.000 2.549 83 C HN 0.913 nan 8.230 nan 0.000 0.589 84 D N 2.325 122.767 120.400 0.070 0.000 2.440 84 D HA 0.211 4.850 4.640 -0.001 0.000 0.216 84 D C 1.255 177.547 176.300 -0.013 0.000 1.150 84 D CA 0.532 54.550 54.000 0.030 0.000 0.832 84 D CB -0.220 40.603 40.800 0.039 0.000 0.992 84 D HN 1.168 nan 8.370 nan 0.000 0.502 85 G N 0.135 108.907 108.800 -0.046 0.000 2.176 85 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.253 85 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.253 85 G C 1.291 175.964 174.900 -0.379 0.000 0.979 85 G CA 0.393 45.324 45.100 -0.281 0.000 0.641 85 G HN 0.771 nan 8.290 nan 0.000 0.530 86 A N 0.940 123.672 122.820 -0.147 0.000 2.076 86 A HA -0.032 4.287 4.320 -0.001 0.000 0.220 86 A C 1.969 179.540 177.584 -0.021 0.000 1.160 86 A CA 2.178 54.184 52.037 -0.051 0.000 0.653 86 A CB -0.893 18.136 19.000 0.048 0.000 0.801 86 A HN 1.237 nan 8.150 nan 0.000 0.455 87 H N -1.293 117.836 119.070 0.098 0.000 2.422 87 H HA -0.108 4.448 4.556 -0.001 0.000 0.298 87 H C 1.678 177.092 175.328 0.144 0.000 1.098 87 H CA 1.658 57.786 56.048 0.135 0.000 1.315 87 H CB -1.045 28.778 29.762 0.101 0.000 1.382 87 H HN 0.360 nan 8.280 nan 0.000 0.523 88 T N 1.378 115.832 114.554 -0.166 0.000 2.674 88 T HA -0.139 4.211 4.350 -0.001 0.000 0.265 88 T C 1.999 176.719 174.700 0.032 0.000 1.039 88 T CA 1.667 63.761 62.100 -0.010 0.000 1.150 88 T CB -0.104 68.703 68.868 -0.103 0.000 0.864 88 T HN 0.390 nan 8.240 nan 0.000 0.427 89 K N 0.091 120.500 120.400 0.014 0.000 2.032 89 K HA -0.263 4.057 4.320 -0.001 0.000 0.209 89 K C 2.287 178.930 176.600 0.071 0.000 1.048 89 K CA 1.925 58.236 56.287 0.039 0.000 0.927 89 K CB -0.251 32.272 32.500 0.039 0.000 0.712 89 K HN 0.463 nan 8.250 nan 0.000 0.441 90 H N 0.720 119.818 119.070 0.047 0.000 2.319 90 H HA -0.105 4.450 4.556 -0.001 0.000 0.297 90 H C 1.741 177.108 175.328 0.064 0.000 1.097 90 H CA 2.428 58.515 56.048 0.065 0.000 1.285 90 H CB -0.141 29.679 29.762 0.095 0.000 1.368 90 H HN 0.306 nan 8.280 nan 0.000 0.495 91 N N 0.159 118.832 118.700 -0.045 0.000 2.142 91 N HA -0.138 4.602 4.740 -0.001 0.000 0.186 91 N C 1.974 177.430 175.510 -0.090 0.000 1.023 91 N CA 1.331 54.329 53.050 -0.087 0.000 0.852 91 N CB -0.413 38.120 38.487 0.077 0.000 0.998 91 N HN 0.494 nan 8.380 nan 0.000 0.424 92 E N 1.444 121.621 120.200 -0.037 0.000 2.051 92 E HA -0.138 4.212 4.350 -0.001 0.000 0.192 92 E C 1.474 178.044 176.600 -0.050 0.000 0.991 92 E CA 1.400 57.783 56.400 -0.028 0.000 0.799 92 E CB -0.081 29.616 29.700 -0.006 0.000 0.748 92 E HN 0.432 nan 8.360 nan 0.000 0.449 93 E N -1.184 118.976 120.200 -0.067 0.000 2.152 93 E HA -0.073 4.276 4.350 -0.001 0.000 0.192 93 E C 1.611 178.158 176.600 -0.089 0.000 0.983 93 E CA 1.510 57.875 56.400 -0.058 0.000 0.818 93 E CB 0.090 29.772 29.700 -0.029 0.000 0.758 93 E HN 0.467 nan 8.360 nan 0.000 0.467 94 T N -4.136 110.313 114.554 -0.176 0.000 2.985 94 T HA 0.294 4.644 4.350 -0.001 0.000 0.254 94 T C 1.497 176.124 174.700 -0.122 0.000 1.021 94 T CA 0.325 62.322 62.100 -0.172 0.000 0.957 94 T CB 0.924 69.609 68.868 -0.306 0.000 1.047 94 T HN 0.212 nan 8.240 nan 0.000 0.511 95 G N 1.368 110.102 108.800 -0.110 0.000 2.148 95 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.254 95 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.254 95 G C -0.153 174.718 174.900 -0.048 0.000 0.981 95 G CA 0.222 45.286 45.100 -0.060 0.000 0.670 95 G HN 0.675 nan 8.290 nan 0.000 0.528 96 D N 0.389 120.737 120.400 -0.088 0.000 2.414 96 D HA 0.422 5.061 4.640 -0.001 0.000 0.251 96 D C 1.195 177.519 176.300 0.039 0.000 1.252 96 D CA 0.057 54.053 54.000 -0.007 0.000 0.999 96 D CB 0.381 41.201 40.800 0.032 0.000 1.093 96 D HN 0.305 nan 8.370 nan 0.000 0.515 97 N N -0.055 118.694 118.700 0.081 0.000 2.536 97 N HA 0.075 4.814 4.740 -0.001 0.000 0.286 97 N C -0.652 174.907 175.510 0.080 0.000 1.577 97 N CA -0.429 52.664 53.050 0.071 0.000 0.883 97 N CB -0.365 38.149 38.487 0.046 0.000 1.390 97 N HN 0.114 nan 8.380 nan 0.000 0.491 98 V N -2.349 117.642 119.914 0.129 0.000 2.863 98 V HA 1.045 5.164 4.120 -0.001 0.000 0.307 98 V C 0.625 176.724 176.094 0.008 0.000 1.061 98 V CA -0.202 62.154 62.300 0.093 0.000 1.024 98 V CB 1.121 33.024 31.823 0.134 0.000 1.049 98 V HN 0.311 nan 8.190 nan 0.000 0.471 99 G N 1.961 110.709 108.800 -0.087 0.000 2.649 99 G HA2 0.717 4.676 3.960 -0.001 0.000 0.290 99 G HA3 0.717 4.676 3.960 -0.001 0.000 0.290 99 G C -3.273 171.497 174.900 -0.218 0.000 1.426 99 G CA -1.028 43.885 45.100 -0.312 0.000 0.794 99 G HN 0.750 nan 8.290 nan 0.000 0.483 100 P HA 0.417 nan 4.420 nan 0.000 0.274 100 P C -0.911 176.363 177.300 -0.043 0.000 1.256 100 P CA -0.463 62.573 63.100 -0.108 0.000 0.795 100 P CB 1.561 33.210 31.700 -0.086 0.000 1.038 101 L N 1.286 122.517 121.223 0.013 0.000 2.287 101 L HA 0.456 4.796 4.340 -0.001 0.000 0.287 101 L C -0.543 176.381 176.870 0.089 0.000 1.022 101 L CA -0.521 54.352 54.840 0.056 0.000 0.814 101 L CB 0.304 42.412 42.059 0.081 0.000 1.217 101 L HN 0.184 nan 8.230 nan 0.000 0.420 102 I N 6.291 126.890 120.570 0.049 0.000 2.321 102 I HA 0.377 4.547 4.170 -0.001 0.000 0.291 102 I C -0.597 175.554 176.117 0.057 0.000 0.998 102 I CA -0.471 60.844 61.300 0.024 0.000 1.227 102 I CB 1.267 39.261 38.000 -0.010 0.000 1.368 102 I HN 0.389 nan 8.210 nan 0.000 0.466 103 I N 7.034 127.647 120.570 0.071 0.000 2.378 103 I HA 0.424 4.594 4.170 -0.001 0.000 0.291 103 I C -0.172 175.957 176.117 0.020 0.000 0.992 103 I CA -0.604 60.745 61.300 0.082 0.000 1.154 103 I CB 1.359 39.468 38.000 0.181 0.000 1.315 103 I HN 0.663 nan 8.210 nan 0.000 0.448 104 K N 4.768 125.175 120.400 0.013 0.000 2.466 104 K HA 0.667 4.987 4.320 -0.001 0.000 0.260 104 K C -1.034 175.566 176.600 -0.000 0.000 1.011 104 K CA -1.166 55.117 56.287 -0.007 0.000 0.871 104 K CB 2.204 34.695 32.500 -0.015 0.000 1.404 104 K HN 0.216 nan 8.250 nan 0.000 0.450 105 K N 0.854 121.250 120.400 -0.008 0.000 2.234 105 K HA 0.051 4.370 4.320 -0.001 0.000 0.282 105 K C 0.800 177.397 176.600 -0.005 0.000 1.039 105 K CA -0.542 55.742 56.287 -0.004 0.000 0.928 105 K CB 1.641 34.137 32.500 -0.008 0.000 1.039 105 K HN 0.517 nan 8.250 nan 0.000 0.470 106 K N 2.590 122.989 120.400 -0.001 0.000 2.107 106 K HA -0.162 4.158 4.320 -0.001 0.000 0.211 106 K C 0.583 177.180 176.600 -0.004 0.000 1.049 106 K CA 1.697 57.983 56.287 -0.002 0.000 0.927 106 K CB -0.087 32.414 32.500 0.001 0.000 0.714 106 K HN 0.612 nan 8.250 nan 0.000 0.452 107 E N 0.000 120.197 120.200 -0.005 0.000 0.000 107 E HA 0.000 4.350 4.350 -0.001 0.000 0.000 107 E CA 0.000 56.396 56.400 -0.007 0.000 0.000 107 E CB 0.000 29.697 29.700 -0.006 0.000 0.000 107 E HN 0.000 nan 8.360 nan 0.000 0.000