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 3bku_1_D DATA FIRST_RESID 50 DATA SEQUENCE TQGFAVLSYV YEHEXXXXXX XXXXXXXXXX DLSVATLHVH INHDDCLEIA DATA SEQUENCE VLKGDMGDVQ HFADDVIAQR GVRHGHLQCL PK 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 50 T HA 0.000 nan 4.350 nan 0.000 0.228 50 T C 0.000 174.682 174.700 -0.030 0.000 1.109 50 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 50 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 51 Q N 1.703 121.481 119.800 -0.038 0.000 2.500 51 Q HA 0.748 5.088 4.340 0.000 0.000 0.215 51 Q C 0.791 176.752 176.000 -0.065 0.000 1.062 51 Q CA 0.329 56.090 55.803 -0.070 0.000 0.996 51 Q CB 1.013 29.707 28.738 -0.074 0.000 1.239 51 Q HN 1.218 nan 8.270 nan 0.000 0.578 52 G N -0.622 108.100 108.800 -0.130 0.000 2.328 52 G HA2 0.336 4.296 3.960 0.000 0.000 0.299 52 G HA3 0.336 4.296 3.960 0.000 0.000 0.299 52 G C -1.842 172.938 174.900 -0.199 0.000 1.435 52 G CA -0.953 44.101 45.100 -0.077 0.000 0.865 52 G HN 0.236 nan 8.290 nan 0.000 0.601 53 F N 0.475 120.419 119.950 -0.010 0.000 2.470 53 F HA 0.831 5.358 4.527 0.000 0.000 0.329 53 F C 0.788 176.583 175.800 -0.009 0.000 1.072 53 F CA 0.329 58.321 58.000 -0.013 0.000 0.989 53 F CB 2.431 41.426 39.000 -0.008 0.000 1.193 53 F HN 0.828 nan 8.300 nan 0.000 0.481 54 A N 1.393 124.320 122.820 0.179 0.000 2.515 54 A HA 0.779 5.099 4.320 0.000 0.000 0.298 54 A C -1.889 175.758 177.584 0.105 0.000 1.059 54 A CA -0.666 51.433 52.037 0.104 0.000 0.698 54 A CB 1.571 20.596 19.000 0.041 0.000 1.289 54 A HN 0.460 nan 8.150 nan 0.000 0.404 55 V N 2.569 122.538 119.914 0.091 0.000 2.326 55 V HA 0.399 4.519 4.120 0.000 0.000 0.281 55 V C -0.814 175.342 176.094 0.103 0.000 1.015 55 V CA -0.332 62.023 62.300 0.093 0.000 0.823 55 V CB 0.921 32.801 31.823 0.095 0.000 1.009 55 V HN 0.765 nan 8.190 nan 0.000 0.436 56 L N 6.212 127.502 121.223 0.111 0.000 2.272 56 L HA 0.820 5.160 4.340 0.000 0.000 0.289 56 L C 0.200 177.165 176.870 0.159 0.000 1.032 56 L CA 0.469 55.409 54.840 0.168 0.000 0.810 56 L CB 1.584 43.781 42.059 0.230 0.000 1.205 56 L HN 0.739 nan 8.230 nan 0.000 0.422 57 S N 4.168 119.987 115.700 0.198 0.000 2.549 57 S HA 0.923 5.393 4.470 0.000 0.000 0.280 57 S C -1.000 173.719 174.600 0.198 0.000 1.109 57 S CA -0.503 57.735 58.200 0.063 0.000 0.905 57 S CB 1.756 64.993 63.200 0.062 0.000 1.081 57 S HN 0.814 nan 8.310 nan 0.000 0.477 58 Y N -1.736 118.629 120.300 0.108 0.000 2.818 58 Y HA 0.765 5.315 4.550 0.000 0.000 0.341 58 Y C -1.922 174.088 175.900 0.183 0.000 1.283 58 Y CA -1.484 56.698 58.100 0.137 0.000 1.075 58 Y CB 0.244 38.760 38.460 0.093 0.000 1.370 58 Y HN 0.566 nan 8.280 nan 0.000 0.448 59 V N 1.718 121.890 119.914 0.429 0.000 2.864 59 V HA 0.806 4.926 4.120 0.000 0.000 0.314 59 V C -1.374 175.015 176.094 0.491 0.000 1.073 59 V CA -0.738 61.777 62.300 0.358 0.000 0.956 59 V CB 1.703 33.718 31.823 0.320 0.000 1.023 59 V HN 1.098 nan 8.190 nan 0.000 0.435 60 Y N -0.254 120.148 120.300 0.169 0.000 2.638 60 Y HA 0.507 5.057 4.550 0.000 0.000 0.334 60 Y C -0.911 175.073 175.900 0.139 0.000 1.182 60 Y CA -1.443 56.739 58.100 0.137 0.000 1.102 60 Y CB 0.670 39.231 38.460 0.169 0.000 1.343 60 Y HN 0.631 nan 8.280 nan 0.000 0.463 61 E N 4.066 124.268 120.200 0.004 0.000 2.328 61 E HA 0.029 4.379 4.350 0.000 0.000 0.265 61 E C 0.648 177.146 176.600 -0.170 0.000 1.057 61 E CA 0.122 56.438 56.400 -0.139 0.000 0.916 61 E CB 0.283 29.917 29.700 -0.110 0.000 0.993 61 E HN 0.813 nan 8.360 nan 0.000 0.446 62 H N 2.097 121.060 119.070 -0.179 0.000 2.466 62 H HA -0.185 4.371 4.556 0.000 0.000 0.297 62 H C 0.908 176.318 175.328 0.137 0.000 1.113 62 H CA 1.291 57.295 56.048 -0.073 0.000 1.273 62 H CB -0.915 28.862 29.762 0.026 0.000 1.371 62 H HN 0.608 nan 8.280 nan 0.000 0.528 81 L N 1.254 122.376 121.223 -0.168 0.000 2.791 81 L HA 0.413 4.753 4.340 0.000 0.000 0.239 81 L C 0.681 177.422 176.870 -0.216 0.000 1.203 81 L CA -0.134 54.581 54.840 -0.210 0.000 1.002 81 L CB 0.641 42.532 42.059 -0.280 0.000 1.295 81 L HN -0.088 nan 8.230 nan 0.000 0.504 82 S N -0.288 115.318 115.700 -0.156 0.000 2.499 82 S HA 0.312 4.782 4.470 0.000 0.000 0.275 82 S C 0.902 175.476 174.600 -0.043 0.000 1.257 82 S CA -0.485 57.654 58.200 -0.102 0.000 1.050 82 S CB 1.623 64.791 63.200 -0.054 0.000 0.937 82 S HN 0.081 nan 8.310 nan 0.000 0.490 83 V N 4.146 124.054 119.914 -0.010 0.000 2.627 83 V HA 0.566 4.686 4.120 0.000 0.000 0.239 83 V C 0.707 176.828 176.094 0.045 0.000 1.077 83 V CA 1.120 63.445 62.300 0.042 0.000 1.103 83 V CB -0.031 31.865 31.823 0.121 0.000 0.802 83 V HN 1.003 nan 8.190 nan 0.000 0.482 84 A N -0.957 121.890 122.820 0.045 0.000 2.583 84 A HA 0.632 4.952 4.320 0.000 0.000 0.298 84 A C -0.718 176.896 177.584 0.050 0.000 1.055 84 A CA -0.285 51.780 52.037 0.045 0.000 0.714 84 A CB 1.234 20.259 19.000 0.041 0.000 1.277 84 A HN 0.084 nan 8.150 nan 0.000 0.406 85 T N 1.674 116.269 114.554 0.068 0.000 2.861 85 T HA 0.622 4.972 4.350 0.000 0.000 0.287 85 T C -1.017 173.748 174.700 0.109 0.000 1.003 85 T CA -0.336 61.815 62.100 0.086 0.000 0.977 85 T CB 1.358 70.311 68.868 0.143 0.000 0.996 85 T HN 0.901 nan 8.240 nan 0.000 0.448 86 L N 3.195 124.446 121.223 0.046 0.000 2.341 86 L HA 0.643 4.983 4.340 0.000 0.000 0.278 86 L C -1.214 175.639 176.870 -0.028 0.000 1.005 86 L CA -0.343 54.523 54.840 0.043 0.000 0.818 86 L CB 1.158 43.213 42.059 -0.007 0.000 1.259 86 L HN 0.677 nan 8.230 nan 0.000 0.418 87 H N 2.771 121.801 119.070 -0.067 0.000 2.524 87 H HA 0.841 5.397 4.556 0.000 0.000 0.353 87 H C -1.200 174.024 175.328 -0.174 0.000 1.136 87 H CA -0.532 55.447 56.048 -0.114 0.000 1.193 87 H CB 2.090 31.783 29.762 -0.116 0.000 1.558 87 H HN 0.373 nan 8.280 nan 0.000 0.515 88 V N 3.335 123.165 119.914 -0.140 0.000 2.752 88 V HA 0.114 4.234 4.120 0.000 0.000 0.302 88 V C -0.656 175.304 176.094 -0.224 0.000 1.133 88 V CA -0.988 61.211 62.300 -0.168 0.000 0.919 88 V CB 1.594 33.364 31.823 -0.089 0.000 1.026 88 V HN 0.823 nan 8.190 nan 0.000 0.429 89 H N 5.207 124.220 119.070 -0.094 0.000 2.767 89 H HA 0.349 4.905 4.556 0.000 0.000 0.316 89 H C 0.894 176.182 175.328 -0.068 0.000 1.059 89 H CA 0.231 56.193 56.048 -0.143 0.000 1.461 89 H CB 1.620 31.269 29.762 -0.189 0.000 1.475 89 H HN 0.787 nan 8.280 nan 0.000 0.531 90 I N 0.044 120.654 120.570 0.067 0.000 3.976 90 I HA 0.177 4.347 4.170 0.000 0.000 0.337 90 I C -0.376 175.785 176.117 0.074 0.000 1.359 90 I CA -0.458 60.873 61.300 0.051 0.000 1.098 90 I CB 0.020 38.035 38.000 0.026 0.000 1.027 90 I HN 0.430 nan 8.210 nan 0.000 0.394 91 N N -0.883 117.879 118.700 0.105 0.000 4.310 91 N HA -0.037 4.703 4.740 0.000 0.000 0.212 91 N C 0.640 176.244 175.510 0.156 0.000 1.277 91 N CA -0.293 52.849 53.050 0.152 0.000 0.854 91 N CB 0.226 38.772 38.487 0.099 0.000 1.480 91 N HN 0.065 nan 8.380 nan 0.000 0.489 92 H N -0.892 118.202 119.070 0.039 0.000 2.466 92 H HA -0.082 4.474 4.556 0.000 0.000 0.297 92 H C -0.253 175.199 175.328 0.206 0.000 1.113 92 H CA 1.912 57.986 56.048 0.042 0.000 1.273 92 H CB -0.212 29.558 29.762 0.013 0.000 1.371 92 H HN 0.654 nan 8.280 nan 0.000 0.528 93 D N 0.433 120.732 120.400 -0.169 0.000 2.431 93 D HA 0.020 4.660 4.640 0.000 0.000 0.235 93 D C 0.025 176.369 176.300 0.074 0.000 0.980 93 D CA 0.170 54.086 54.000 -0.140 0.000 0.912 93 D CB 0.353 40.955 40.800 -0.331 0.000 1.056 93 D HN 0.290 nan 8.370 nan 0.000 0.494 94 D N 0.237 120.703 120.400 0.109 0.000 2.225 94 D HA 0.178 4.818 4.640 0.000 0.000 0.249 94 D C -0.439 175.943 176.300 0.137 0.000 1.052 94 D CA -0.160 53.906 54.000 0.109 0.000 0.909 94 D CB 2.351 43.178 40.800 0.045 0.000 1.186 94 D HN -0.036 nan 8.370 nan 0.000 0.431 95 C N 2.964 122.247 119.300 -0.029 0.000 2.441 95 C HA 0.608 5.068 4.460 0.000 0.000 0.318 95 C C -0.928 173.944 174.990 -0.197 0.000 1.222 95 C CA -0.797 58.109 59.018 -0.187 0.000 1.474 95 C CB 0.152 27.674 27.740 -0.362 0.000 2.125 95 C HN 0.538 nan 8.230 nan 0.000 0.479 96 L N 5.124 126.261 121.223 -0.145 0.000 2.289 96 L HA 0.700 5.040 4.340 0.000 0.000 0.285 96 L C -0.259 176.460 176.870 -0.252 0.000 1.049 96 L CA 0.537 55.299 54.840 -0.131 0.000 0.804 96 L CB 1.136 43.144 42.059 -0.086 0.000 1.195 96 L HN 0.834 nan 8.230 nan 0.000 0.428 97 E N 4.794 124.758 120.200 -0.392 0.000 2.234 97 E HA 0.558 4.908 4.350 0.000 0.000 0.266 97 E C -1.609 174.680 176.600 -0.519 0.000 0.877 97 E CA -0.610 55.425 56.400 -0.608 0.000 0.758 97 E CB 1.444 30.671 29.700 -0.789 0.000 1.170 97 E HN 0.733 nan 8.360 nan 0.000 0.415 98 I N 3.403 123.786 120.570 -0.311 0.000 2.410 98 I HA 0.466 4.636 4.170 0.000 0.000 0.286 98 I C -0.558 175.514 176.117 -0.076 0.000 1.009 98 I CA -0.616 60.590 61.300 -0.156 0.000 1.111 98 I CB 1.851 39.801 38.000 -0.084 0.000 1.262 98 I HN 0.504 nan 8.210 nan 0.000 0.443 99 A N 6.501 129.314 122.820 -0.013 0.000 2.271 99 A HA 0.734 5.054 4.320 0.000 0.000 0.317 99 A C -0.519 177.093 177.584 0.048 0.000 1.245 99 A CA -0.521 51.541 52.037 0.041 0.000 0.857 99 A CB 1.021 20.087 19.000 0.109 0.000 1.175 99 A HN 0.442 nan 8.150 nan 0.000 0.512 100 V N 4.600 124.541 119.914 0.046 0.000 2.406 100 V HA 0.329 4.449 4.120 0.000 0.000 0.272 100 V C 0.029 176.154 176.094 0.051 0.000 1.043 100 V CA 0.067 62.412 62.300 0.075 0.000 0.915 100 V CB 0.590 32.471 31.823 0.096 0.000 0.988 100 V HN 0.757 nan 8.190 nan 0.000 0.466 101 L N 4.799 126.043 121.223 0.035 0.000 2.322 101 L HA 0.740 5.080 4.340 0.000 0.000 0.269 101 L C -0.220 176.591 176.870 -0.099 0.000 1.012 101 L CA -0.730 54.066 54.840 -0.073 0.000 0.815 101 L CB 1.860 43.831 42.059 -0.146 0.000 1.295 101 L HN 0.514 nan 8.230 nan 0.000 0.438 102 K N 0.477 120.733 120.400 -0.240 0.000 2.525 102 K HA 0.729 5.049 4.320 0.000 0.000 0.254 102 K C -0.713 175.688 176.600 -0.331 0.000 0.934 102 K CA -0.071 55.926 56.287 -0.483 0.000 0.802 102 K CB 2.360 34.469 32.500 -0.651 0.000 1.295 102 K HN 0.826 nan 8.250 nan 0.000 0.433 103 G N 2.076 110.685 108.800 -0.318 0.000 2.278 103 G HA2 -0.081 3.879 3.960 0.000 0.000 0.265 103 G HA3 -0.081 3.879 3.960 0.000 0.000 0.265 103 G C -1.692 173.128 174.900 -0.134 0.000 1.329 103 G CA -0.738 44.245 45.100 -0.195 0.000 1.017 103 G HN 0.615 nan 8.290 nan 0.000 0.472 104 D N 1.161 121.509 120.400 -0.087 0.000 2.412 104 D HA 0.281 4.921 4.640 0.000 0.000 0.257 104 D C 2.094 178.372 176.300 -0.036 0.000 1.217 104 D CA -0.212 53.758 54.000 -0.051 0.000 0.897 104 D CB 0.494 41.276 40.800 -0.031 0.000 1.132 104 D HN 0.328 nan 8.370 nan 0.000 0.493 105 M N 3.072 122.655 119.600 -0.029 0.000 2.267 105 M HA -0.048 4.432 4.480 0.000 0.000 0.263 105 M C 1.997 178.304 176.300 0.011 0.000 1.063 105 M CA 0.967 56.260 55.300 -0.011 0.000 1.090 105 M CB -1.159 31.437 32.600 -0.006 0.000 1.392 105 M HN 0.530 nan 8.290 nan 0.000 0.422 106 G N 0.830 109.635 108.800 0.008 0.000 2.421 106 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 106 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 106 G C 1.188 176.127 174.900 0.065 0.000 1.171 106 G CA 0.871 45.981 45.100 0.017 0.000 0.775 106 G HN 0.402 nan 8.290 nan 0.000 0.543 107 D N 0.362 120.803 120.400 0.068 0.000 2.097 107 D HA -0.083 4.557 4.640 0.000 0.000 0.197 107 D C 2.816 179.202 176.300 0.143 0.000 0.984 107 D CA 0.814 54.892 54.000 0.131 0.000 0.826 107 D CB -0.572 40.272 40.800 0.073 0.000 0.973 107 D HN 0.181 nan 8.370 nan 0.000 0.460 108 V N 1.556 121.502 119.914 0.054 0.000 2.231 108 V HA -0.305 3.815 4.120 0.000 0.000 0.248 108 V C 2.599 178.759 176.094 0.109 0.000 1.054 108 V CA 1.879 64.196 62.300 0.029 0.000 1.015 108 V CB -0.640 31.169 31.823 -0.023 0.000 0.638 108 V HN 0.215 nan 8.190 nan 0.000 0.444 109 Q N -1.278 118.579 119.800 0.095 0.000 2.124 109 Q HA -0.261 4.079 4.340 0.000 0.000 0.202 109 Q C 2.239 178.333 176.000 0.156 0.000 0.977 109 Q CA 1.933 57.795 55.803 0.099 0.000 0.850 109 Q CB -0.311 28.465 28.738 0.063 0.000 0.901 109 Q HN 0.778 nan 8.270 nan 0.000 0.429 110 H N 0.422 119.530 119.070 0.063 0.000 2.256 110 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 110 H C 1.666 177.046 175.328 0.087 0.000 1.071 110 H CA 1.806 57.886 56.048 0.054 0.000 1.280 110 H CB -0.665 29.127 29.762 0.049 0.000 1.370 110 H HN 0.229 nan 8.280 nan 0.000 0.490 111 F N 1.071 120.951 119.950 -0.115 0.000 2.087 111 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 111 F C 2.498 178.224 175.800 -0.124 0.000 1.100 111 F CA 2.123 60.019 58.000 -0.173 0.000 1.226 111 F CB -1.008 37.940 39.000 -0.086 0.000 0.983 111 F HN 0.290 nan 8.300 nan 0.000 0.479 112 A N 0.055 123.059 122.820 0.306 0.000 1.858 112 A HA -0.205 4.115 4.320 0.000 0.000 0.216 112 A C 2.082 179.671 177.584 0.008 0.000 1.190 112 A CA 1.944 54.089 52.037 0.180 0.000 0.617 112 A CB -1.180 17.905 19.000 0.142 0.000 0.827 112 A HN 0.453 nan 8.150 nan 0.000 0.443 113 D N 0.252 120.658 120.400 0.010 0.000 2.116 113 D HA -0.153 4.487 4.640 0.000 0.000 0.193 113 D C 1.488 177.731 176.300 -0.095 0.000 0.998 113 D CA 1.571 55.559 54.000 -0.019 0.000 0.836 113 D CB -0.411 40.413 40.800 0.040 0.000 0.951 113 D HN 0.398 nan 8.370 nan 0.000 0.449 114 D N 0.062 120.359 120.400 -0.172 0.000 2.084 114 D HA -0.107 4.533 4.640 0.000 0.000 0.194 114 D C 2.388 178.517 176.300 -0.285 0.000 0.990 114 D CA 0.598 54.453 54.000 -0.241 0.000 0.826 114 D CB -0.350 40.240 40.800 -0.351 0.000 0.971 114 D HN 0.065 nan 8.370 nan 0.000 0.453 115 V N 1.689 121.374 119.914 -0.382 0.000 2.282 115 V HA -0.248 3.872 4.120 0.000 0.000 0.249 115 V C 2.584 178.444 176.094 -0.390 0.000 1.057 115 V CA 1.276 63.308 62.300 -0.446 0.000 1.032 115 V CB -0.504 31.012 31.823 -0.512 0.000 0.645 115 V HN 0.212 nan 8.190 nan 0.000 0.447 116 I N 0.562 120.968 120.570 -0.272 0.000 2.361 116 I HA -0.213 3.957 4.170 0.000 0.000 0.251 116 I C 2.489 178.516 176.117 -0.150 0.000 1.133 116 I CA 1.438 62.624 61.300 -0.190 0.000 1.413 116 I CB -0.486 37.465 38.000 -0.082 0.000 1.073 116 I HN 0.316 nan 8.210 nan 0.000 0.424 117 A N -0.239 122.495 122.820 -0.143 0.000 2.123 117 A HA -0.020 4.300 4.320 0.000 0.000 0.214 117 A C 1.164 178.677 177.584 -0.119 0.000 1.152 117 A CA 0.151 52.123 52.037 -0.109 0.000 0.728 117 A CB -0.290 18.657 19.000 -0.089 0.000 0.814 117 A HN 0.391 nan 8.150 nan 0.000 0.464 118 Q N 0.336 120.038 119.800 -0.163 0.000 2.330 118 Q HA 0.331 4.671 4.340 0.000 0.000 0.279 118 Q C 0.512 176.442 176.000 -0.116 0.000 1.024 118 Q CA -0.057 55.656 55.803 -0.150 0.000 0.900 118 Q CB 0.250 28.870 28.738 -0.197 0.000 1.221 118 Q HN 0.529 nan 8.270 nan 0.000 0.396 119 R N 1.335 121.785 120.500 -0.084 0.000 2.502 119 R HA 0.294 4.634 4.340 0.000 0.000 0.292 119 R C 1.173 177.443 176.300 -0.051 0.000 0.998 119 R CA 0.752 56.816 56.100 -0.060 0.000 1.056 119 R CB -0.740 29.533 30.300 -0.045 0.000 0.939 119 R HN 1.020 nan 8.270 nan 0.000 0.411 120 G N 0.303 109.081 108.800 -0.036 0.000 2.284 120 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 120 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 120 G C 0.240 175.152 174.900 0.020 0.000 1.009 120 G CA 0.041 45.141 45.100 -0.001 0.000 0.625 120 G HN 1.257 nan 8.290 nan 0.000 0.501 121 V N 3.052 122.941 119.914 -0.041 0.000 2.455 121 V HA 0.560 4.680 4.120 0.000 0.000 0.273 121 V C 0.779 176.845 176.094 -0.047 0.000 1.045 121 V CA 0.044 62.316 62.300 -0.046 0.000 0.976 121 V CB 0.943 32.626 31.823 -0.233 0.000 0.993 121 V HN 0.431 nan 8.190 nan 0.000 0.475 122 R N 3.276 123.766 120.500 -0.016 0.000 2.854 122 R HA 0.536 4.876 4.340 0.000 0.000 0.271 122 R C -0.072 176.131 176.300 -0.163 0.000 0.996 122 R CA -0.968 54.984 56.100 -0.247 0.000 0.961 122 R CB 1.144 31.114 30.300 -0.550 0.000 1.182 122 R HN 0.842 nan 8.270 nan 0.000 0.479 123 H N -1.332 117.805 119.070 0.112 0.000 2.741 123 H HA -0.145 4.411 4.556 0.000 0.000 0.305 123 H C 0.206 175.633 175.328 0.166 0.000 1.169 123 H CA 0.776 56.894 56.048 0.117 0.000 1.144 123 H CB -1.846 27.974 29.762 0.098 0.000 1.397 123 H HN 0.897 nan 8.280 nan 0.000 0.409 124 G N 0.179 109.108 108.800 0.215 0.000 2.378 124 G HA2 0.321 4.281 3.960 0.000 0.000 0.255 124 G HA3 0.321 4.281 3.960 0.000 0.000 0.255 124 G C -0.206 174.836 174.900 0.237 0.000 1.270 124 G CA 0.090 45.330 45.100 0.235 0.000 0.876 124 G HN 0.590 nan 8.290 nan 0.000 0.521 125 H N 1.076 120.237 119.070 0.152 0.000 2.928 125 H HA 0.700 5.256 4.556 0.000 0.000 0.371 125 H C -1.539 173.854 175.328 0.108 0.000 1.186 125 H CA -0.958 55.156 56.048 0.109 0.000 1.134 125 H CB 2.128 31.945 29.762 0.091 0.000 1.824 125 H HN 0.514 nan 8.280 nan 0.000 0.554 126 L N 2.904 123.661 121.223 -0.777 0.000 2.470 126 L HA 0.368 4.708 4.340 0.000 0.000 0.268 126 L C -1.517 175.081 176.870 -0.455 0.000 0.964 126 L CA -0.253 54.358 54.840 -0.381 0.000 0.839 126 L CB 1.993 43.959 42.059 -0.154 0.000 1.276 126 L HN 0.798 nan 8.230 nan 0.000 0.403 127 Q N 4.850 124.591 119.800 -0.097 0.000 2.381 127 Q HA 0.465 4.805 4.340 0.000 0.000 0.263 127 Q C -1.425 174.601 176.000 0.042 0.000 1.030 127 Q CA -0.573 55.254 55.803 0.039 0.000 0.772 127 Q CB 1.178 30.023 28.738 0.179 0.000 1.232 127 Q HN 0.828 nan 8.270 nan 0.000 0.476 128 C N 3.891 123.207 119.300 0.027 0.000 2.539 128 C HA 0.441 4.901 4.460 0.000 0.000 0.392 128 C C 0.275 175.301 174.990 0.060 0.000 1.269 128 C CA -0.446 58.596 59.018 0.041 0.000 2.250 128 C CB -0.094 27.661 27.740 0.024 0.000 2.584 128 C HN 0.811 nan 8.230 nan 0.000 0.589 129 L N 3.330 124.603 121.223 0.083 0.000 2.551 129 L HA 0.225 4.565 4.340 0.000 0.000 0.248 129 L C -1.765 175.168 176.870 0.105 0.000 1.509 129 L CA -1.008 53.890 54.840 0.098 0.000 0.842 129 L CB 0.622 42.758 42.059 0.129 0.000 1.087 129 L HN 0.451 nan 8.230 nan 0.000 0.512 130 P HA -0.241 nan 4.420 nan 0.000 0.219 130 P C 0.589 177.923 177.300 0.057 0.000 1.158 130 P CA 2.304 65.432 63.100 0.046 0.000 0.895 130 P CB 0.126 31.845 31.700 0.031 0.000 0.792 131 K N 0.000 120.439 120.400 0.066 0.000 2.780 131 K HA 0.000 4.320 4.320 0.000 0.000 0.191 131 K CA 0.000 56.328 56.287 0.068 0.000 0.838 131 K CB 0.000 32.542 32.500 0.070 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543