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 3h2v_1_G DATA FIRST_RESID 57 DATA SEQUENCE HMRKILIRGL PGDVTNQEVH DLLSDYELKY CFVDKYKGTA FVTLLNGEQA DATA SEQUENCE EAAINAFHQS RLRERELSVQ LQPT 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 57 H HA 0.000 nan 4.556 nan 0.000 0.000 57 H C 0.000 175.332 175.328 0.007 0.000 0.000 57 H CA 0.000 56.050 56.048 0.003 0.000 0.000 57 H CB 0.000 29.763 29.762 0.002 0.000 0.000 58 M N 1.073 120.773 119.600 0.167 0.000 2.823 58 M HA 0.384 4.865 4.480 0.000 0.000 0.282 58 M C -0.157 176.181 176.300 0.063 0.000 1.177 58 M CA -0.235 55.120 55.300 0.092 0.000 0.871 58 M CB 1.249 33.896 32.600 0.079 0.000 1.595 58 M HN 0.302 nan 8.290 nan 0.000 0.524 59 R N -0.409 120.124 120.500 0.054 0.000 2.543 59 R HA 0.385 4.725 4.340 0.000 0.000 0.323 59 R C -0.740 175.592 176.300 0.055 0.000 1.002 59 R CA -0.308 55.820 56.100 0.046 0.000 1.106 59 R CB -0.271 30.058 30.300 0.047 0.000 1.280 59 R HN 0.303 nan 8.270 nan 0.000 0.549 60 K N 1.972 122.412 120.400 0.067 0.000 2.159 60 K HA 0.480 4.801 4.320 0.000 0.000 0.266 60 K C -0.337 176.308 176.600 0.074 0.000 0.975 60 K CA -0.736 55.606 56.287 0.092 0.000 0.865 60 K CB 1.811 34.380 32.500 0.115 0.000 1.087 60 K HN 0.071 nan 8.250 nan 0.000 0.446 61 I N -0.622 119.988 120.570 0.067 0.000 2.934 61 I HA 0.598 4.768 4.170 0.000 0.000 0.306 61 I C -1.326 174.796 176.117 0.009 0.000 1.110 61 I CA -1.502 59.814 61.300 0.027 0.000 1.019 61 I CB 1.683 39.679 38.000 -0.007 0.000 1.227 61 I HN 0.467 nan 8.210 nan 0.000 0.434 62 L N 4.803 125.999 121.223 -0.046 0.000 2.381 62 L HA 0.703 5.043 4.340 0.000 0.000 0.274 62 L C -1.457 175.307 176.870 -0.176 0.000 0.988 62 L CA -0.243 54.484 54.840 -0.188 0.000 0.824 62 L CB 1.566 43.491 42.059 -0.224 0.000 1.263 62 L HN 0.631 nan 8.230 nan 0.000 0.410 63 I N 4.967 125.394 120.570 -0.238 0.000 2.353 63 I HA 0.519 4.690 4.170 0.000 0.000 0.293 63 I C 0.067 176.075 176.117 -0.183 0.000 0.992 63 I CA -0.478 60.720 61.300 -0.169 0.000 1.268 63 I CB 1.012 38.915 38.000 -0.163 0.000 1.387 63 I HN 0.607 nan 8.210 nan 0.000 0.478 64 R N 3.622 124.053 120.500 -0.115 0.000 2.740 64 R HA 0.552 4.892 4.340 0.000 0.000 0.282 64 R C 0.374 176.621 176.300 -0.088 0.000 0.969 64 R CA -0.453 55.586 56.100 -0.101 0.000 0.918 64 R CB 1.917 32.178 30.300 -0.066 0.000 1.175 64 R HN 0.919 nan 8.270 nan 0.000 0.464 65 G N 1.297 110.045 108.800 -0.087 0.000 2.141 65 G HA2 -0.227 3.734 3.960 0.000 0.000 0.231 65 G HA3 -0.227 3.734 3.960 0.000 0.000 0.231 65 G C 0.044 174.893 174.900 -0.086 0.000 0.984 65 G CA -0.298 44.754 45.100 -0.081 0.000 0.660 65 G HN 0.374 nan 8.290 nan 0.000 0.525 66 L N 1.016 122.181 121.223 -0.098 0.000 2.467 66 L HA 0.362 4.702 4.340 0.000 0.000 0.270 66 L C -1.236 175.583 176.870 -0.085 0.000 1.205 66 L CA -1.652 53.130 54.840 -0.097 0.000 0.828 66 L CB 0.105 42.098 42.059 -0.110 0.000 1.101 66 L HN -0.071 nan 8.230 nan 0.000 0.479 67 P HA -0.031 nan 4.420 nan 0.000 0.269 67 P C 0.601 177.861 177.300 -0.066 0.000 1.217 67 P CA 0.183 63.245 63.100 -0.064 0.000 0.783 67 P CB 0.621 32.287 31.700 -0.056 0.000 0.898 68 G N 1.710 110.475 108.800 -0.060 0.000 2.402 68 G HA2 -0.187 3.774 3.960 0.000 0.000 0.216 68 G HA3 -0.187 3.774 3.960 0.000 0.000 0.216 68 G C 0.555 175.428 174.900 -0.045 0.000 1.162 68 G CA 0.566 45.631 45.100 -0.059 0.000 0.777 68 G HN 0.622 nan 8.290 nan 0.000 0.539 69 D N 0.485 120.862 120.400 -0.038 0.000 2.434 69 D HA 0.128 4.768 4.640 0.000 0.000 0.232 69 D C 0.596 176.874 176.300 -0.038 0.000 1.166 69 D CA -0.597 53.384 54.000 -0.031 0.000 0.830 69 D CB -0.232 40.553 40.800 -0.025 0.000 0.960 69 D HN 0.115 nan 8.370 nan 0.000 0.497 70 V N 1.293 121.178 119.914 -0.049 0.000 2.740 70 V HA 0.292 4.412 4.120 0.000 0.000 0.303 70 V C 0.510 176.573 176.094 -0.051 0.000 1.054 70 V CA 0.335 62.602 62.300 -0.055 0.000 1.106 70 V CB 1.087 32.866 31.823 -0.072 0.000 0.957 70 V HN 0.564 nan 8.190 nan 0.000 0.486 71 T N 2.934 117.461 114.554 -0.045 0.000 2.950 71 T HA 0.380 4.731 4.350 0.000 0.000 0.288 71 T C 0.951 175.635 174.700 -0.028 0.000 1.035 71 T CA -0.610 61.466 62.100 -0.040 0.000 1.028 71 T CB 1.274 70.121 68.868 -0.036 0.000 1.109 71 T HN 0.648 nan 8.240 nan 0.000 0.514 72 N N 0.394 119.081 118.700 -0.021 0.000 2.120 72 N HA -0.171 4.569 4.740 0.000 0.000 0.188 72 N C 1.724 177.313 175.510 0.131 0.000 1.024 72 N CA 1.143 54.224 53.050 0.051 0.000 0.852 72 N CB -0.371 38.132 38.487 0.026 0.000 1.003 72 N HN 0.576 nan 8.380 nan 0.000 0.424 73 Q N 1.696 121.473 119.800 -0.038 0.000 2.062 73 Q HA -0.183 4.157 4.340 0.000 0.000 0.209 73 Q C 1.547 177.568 176.000 0.035 0.000 0.996 73 Q CA 1.690 57.457 55.803 -0.060 0.000 0.859 73 Q CB -0.420 28.275 28.738 -0.072 0.000 0.920 73 Q HN 0.468 nan 8.270 nan 0.000 0.415 74 E N -1.061 119.143 120.200 0.007 0.000 2.219 74 E HA -0.157 4.193 4.350 0.000 0.000 0.198 74 E C 1.914 178.503 176.600 -0.019 0.000 0.998 74 E CA 1.294 57.687 56.400 -0.011 0.000 0.818 74 E CB -0.046 29.633 29.700 -0.036 0.000 0.741 74 E HN 0.205 nan 8.360 nan 0.000 0.477 75 V N 1.089 121.013 119.914 0.017 0.000 2.407 75 V HA -0.182 3.939 4.120 0.000 0.000 0.245 75 V C 2.043 178.106 176.094 -0.052 0.000 1.041 75 V CA 1.461 63.726 62.300 -0.058 0.000 1.040 75 V CB -0.548 31.221 31.823 -0.089 0.000 0.671 75 V HN 0.357 nan 8.190 nan 0.000 0.455 76 H N -0.315 118.719 119.070 -0.059 0.000 2.423 76 H HA -0.130 4.427 4.556 0.000 0.000 0.297 76 H C 1.932 177.252 175.328 -0.013 0.000 1.075 76 H CA 1.520 57.554 56.048 -0.023 0.000 1.342 76 H CB 0.130 29.884 29.762 -0.014 0.000 1.395 76 H HN 0.434 nan 8.280 nan 0.000 0.530 77 D N 0.675 121.132 120.400 0.095 0.000 2.194 77 D HA -0.085 4.555 4.640 0.000 0.000 0.204 77 D C 2.292 178.598 176.300 0.009 0.000 0.964 77 D CA 0.162 54.189 54.000 0.045 0.000 0.846 77 D CB -0.177 40.635 40.800 0.019 0.000 0.962 77 D HN 0.166 nan 8.370 nan 0.000 0.490 78 L N 0.603 121.785 121.223 -0.069 0.000 1.970 78 L HA -0.099 4.242 4.340 0.000 0.000 0.212 78 L C 1.105 177.875 176.870 -0.167 0.000 1.071 78 L CA 1.712 56.418 54.840 -0.224 0.000 0.751 78 L CB -0.534 41.289 42.059 -0.392 0.000 0.889 78 L HN -0.044 nan 8.230 nan 0.000 0.432 79 L N 0.079 121.257 121.223 -0.074 0.000 3.035 79 L HA 0.236 4.576 4.340 0.000 0.000 0.232 79 L C 1.615 178.634 176.870 0.248 0.000 1.341 79 L CA 0.398 55.375 54.840 0.229 0.000 1.177 79 L CB -0.788 41.353 42.059 0.137 0.000 1.555 79 L HN 0.234 nan 8.230 nan 0.000 0.473 80 S N -2.621 113.180 115.700 0.170 0.000 2.515 80 S HA -0.100 4.370 4.470 0.000 0.000 0.231 80 S C 1.230 175.857 174.600 0.045 0.000 0.987 80 S CA 0.510 58.772 58.200 0.103 0.000 0.936 80 S CB -0.063 63.181 63.200 0.074 0.000 0.766 80 S HN 0.459 nan 8.310 nan 0.000 0.528 81 D N 0.226 120.625 120.400 -0.002 0.000 2.328 81 D HA 0.250 4.890 4.640 0.000 0.000 0.221 81 D C -0.741 175.175 176.300 -0.640 0.000 1.072 81 D CA 0.197 53.998 54.000 -0.331 0.000 0.850 81 D CB 0.270 40.784 40.800 -0.477 0.000 0.922 81 D HN 0.464 nan 8.370 nan 0.000 0.516 82 Y N -0.115 120.231 120.300 0.076 0.000 2.634 82 Y HA 0.304 4.855 4.550 0.000 0.000 0.340 82 Y C 0.240 176.169 175.900 0.049 0.000 1.058 82 Y CA -1.201 56.936 58.100 0.061 0.000 1.081 82 Y CB 1.206 39.710 38.460 0.075 0.000 1.295 82 Y HN -0.354 nan 8.280 nan 0.000 0.487 83 E N 2.252 122.575 120.200 0.205 0.000 2.046 83 E HA 0.342 4.692 4.350 0.000 0.000 0.279 83 E C -1.421 175.252 176.600 0.122 0.000 0.989 83 E CA -0.314 56.164 56.400 0.130 0.000 0.798 83 E CB 0.453 30.214 29.700 0.101 0.000 1.086 83 E HN 0.516 nan 8.360 nan 0.000 0.399 84 L N 5.403 126.682 121.223 0.093 0.000 2.313 84 L HA 0.186 4.526 4.340 0.000 0.000 0.282 84 L C 1.329 178.252 176.870 0.089 0.000 1.092 84 L CA -0.268 54.606 54.840 0.057 0.000 0.831 84 L CB 0.727 42.758 42.059 -0.047 0.000 1.159 84 L HN 0.445 nan 8.230 nan 0.000 0.442 85 K N 2.801 123.270 120.400 0.115 0.000 2.323 85 K HA 0.082 4.402 4.320 0.000 0.000 0.197 85 K C -0.476 176.264 176.600 0.232 0.000 1.043 85 K CA 0.576 56.948 56.287 0.142 0.000 0.997 85 K CB 0.532 33.104 32.500 0.121 0.000 0.807 85 K HN 0.416 nan 8.250 nan 0.000 0.497 86 Y N -0.711 119.621 120.300 0.054 0.000 2.519 86 Y HA 0.279 4.829 4.550 0.000 0.000 0.336 86 Y C -1.783 174.160 175.900 0.071 0.000 1.089 86 Y CA -1.689 56.456 58.100 0.074 0.000 1.025 86 Y CB 1.694 40.202 38.460 0.080 0.000 1.318 86 Y HN -0.071 nan 8.280 nan 0.000 0.452 87 C N 7.648 126.586 119.300 -0.603 0.000 2.620 87 C HA 0.644 5.104 4.460 0.000 0.000 0.356 87 C C -1.954 172.778 174.990 -0.430 0.000 1.082 87 C CA -0.781 57.981 59.018 -0.427 0.000 1.293 87 C CB -0.771 26.779 27.740 -0.317 0.000 1.836 87 C HN 0.726 nan 8.230 nan 0.000 0.453 88 F N 6.206 125.913 119.950 -0.406 0.000 2.496 88 F HA 0.699 5.226 4.527 0.000 0.000 0.341 88 F C -0.806 175.045 175.800 0.085 0.000 1.134 88 F CA -0.461 57.445 58.000 -0.157 0.000 0.968 88 F CB 1.246 40.190 39.000 -0.094 0.000 1.205 88 F HN 0.340 nan 8.300 nan 0.000 0.436 89 V N 5.114 124.566 119.914 -0.771 0.000 2.394 89 V HA 0.224 4.344 4.120 0.000 0.000 0.282 89 V C -0.711 174.926 176.094 -0.762 0.000 1.031 89 V CA -0.514 61.457 62.300 -0.549 0.000 0.881 89 V CB 1.501 33.151 31.823 -0.288 0.000 0.982 89 V HN 0.608 nan 8.190 nan 0.000 0.451 90 D N 4.563 124.738 120.400 -0.375 0.000 2.443 90 D HA 0.253 4.893 4.640 0.000 0.000 0.221 90 D C 1.060 177.324 176.300 -0.061 0.000 1.097 90 D CA -0.344 53.566 54.000 -0.150 0.000 0.865 90 D CB 1.093 41.987 40.800 0.158 0.000 1.034 90 D HN 0.441 nan 8.370 nan 0.000 0.511 91 K N 2.660 123.030 120.400 -0.049 0.000 2.211 91 K HA -0.195 4.126 4.320 0.000 0.000 0.203 91 K C 1.479 178.097 176.600 0.031 0.000 1.050 91 K CA 0.715 56.992 56.287 -0.018 0.000 0.945 91 K CB -0.018 32.475 32.500 -0.011 0.000 0.732 91 K HN 0.521 nan 8.250 nan 0.000 0.451 92 Y N 2.027 122.326 120.300 -0.002 0.000 2.439 92 Y HA -0.076 4.474 4.550 0.000 0.000 0.292 92 Y C 1.367 177.278 175.900 0.018 0.000 1.130 92 Y CA 1.181 59.290 58.100 0.015 0.000 1.254 92 Y CB 0.348 38.827 38.460 0.033 0.000 1.000 92 Y HN -0.155 nan 8.280 nan 0.000 0.554 93 K N -0.487 119.860 120.400 -0.089 0.000 2.402 93 K HA 0.306 4.626 4.320 0.000 0.000 0.204 93 K C 1.108 177.639 176.600 -0.114 0.000 1.056 93 K CA 0.593 56.794 56.287 -0.144 0.000 1.069 93 K CB 0.356 32.888 32.500 0.053 0.000 0.888 93 K HN 0.285 nan 8.250 nan 0.000 0.546 94 G N 3.205 111.944 108.800 -0.101 0.000 2.305 94 G HA2 -0.282 3.678 3.960 0.000 0.000 0.287 94 G HA3 -0.282 3.678 3.960 0.000 0.000 0.287 94 G C 0.118 174.953 174.900 -0.108 0.000 1.036 94 G CA 1.175 46.213 45.100 -0.103 0.000 0.887 94 G HN 0.409 nan 8.290 nan 0.000 0.505 95 T N -2.986 111.507 114.554 -0.101 0.000 2.861 95 T HA 0.879 5.229 4.350 0.000 0.000 0.287 95 T C -0.129 174.439 174.700 -0.220 0.000 1.003 95 T CA 0.310 62.306 62.100 -0.174 0.000 0.977 95 T CB 2.440 71.210 68.868 -0.164 0.000 0.996 95 T HN 1.706 nan 8.240 nan 0.000 0.448 96 A N 2.549 125.178 122.820 -0.318 0.000 2.337 96 A HA 0.854 5.174 4.320 0.000 0.000 0.331 96 A C -1.156 176.180 177.584 -0.414 0.000 1.137 96 A CA -0.939 50.952 52.037 -0.244 0.000 0.807 96 A CB 0.816 19.705 19.000 -0.184 0.000 1.250 96 A HN 0.789 nan 8.150 nan 0.000 0.468 97 F N 1.491 121.468 119.950 0.045 0.000 2.513 97 F HA 0.461 4.988 4.527 0.000 0.000 0.358 97 F C -0.045 175.815 175.800 0.100 0.000 1.118 97 F CA -0.514 57.568 58.000 0.138 0.000 1.037 97 F CB 1.766 40.948 39.000 0.303 0.000 1.276 97 F HN 0.315 nan 8.300 nan 0.000 0.446 98 V N 0.916 120.928 119.914 0.163 0.000 2.732 98 V HA 0.676 4.797 4.120 0.000 0.000 0.310 98 V C -0.020 176.187 176.094 0.189 0.000 1.053 98 V CA -0.684 61.681 62.300 0.108 0.000 0.957 98 V CB 1.929 33.740 31.823 -0.021 0.000 1.018 98 V HN 0.637 nan 8.190 nan 0.000 0.452 99 T N 4.318 118.993 114.554 0.201 0.000 2.847 99 T HA 0.605 4.956 4.350 0.000 0.000 0.291 99 T C -0.427 174.345 174.700 0.120 0.000 0.998 99 T CA -0.274 61.936 62.100 0.183 0.000 0.967 99 T CB 0.813 69.828 68.868 0.245 0.000 0.954 99 T HN 0.401 nan 8.240 nan 0.000 0.441 100 L N 2.899 124.171 121.223 0.081 0.000 2.416 100 L HA 0.444 4.784 4.340 0.000 0.000 0.263 100 L C 1.509 178.426 176.870 0.078 0.000 1.065 100 L CA -0.918 53.966 54.840 0.073 0.000 0.798 100 L CB 0.575 42.656 42.059 0.036 0.000 1.267 100 L HN 0.448 nan 8.230 nan 0.000 0.467 101 L N 1.274 122.550 121.223 0.089 0.000 2.043 101 L HA -0.170 4.170 4.340 0.000 0.000 0.212 101 L C 0.475 177.383 176.870 0.063 0.000 1.075 101 L CA 1.929 56.816 54.840 0.078 0.000 0.752 101 L CB -0.794 41.317 42.059 0.086 0.000 0.891 101 L HN 1.012 nan 8.230 nan 0.000 0.432 102 N N -4.850 113.886 118.700 0.061 0.000 3.308 102 N HA 0.312 5.053 4.740 0.000 0.000 0.276 102 N C 0.597 176.130 175.510 0.039 0.000 1.533 102 N CA -0.175 52.903 53.050 0.047 0.000 0.878 102 N CB -0.116 38.397 38.487 0.043 0.000 1.566 102 N HN -0.184 nan 8.380 nan 0.000 0.546 103 G N -0.559 108.259 108.800 0.030 0.000 2.440 103 G HA2 -0.265 3.695 3.960 0.000 0.000 0.218 103 G HA3 -0.265 3.695 3.960 0.000 0.000 0.218 103 G C 1.036 175.941 174.900 0.008 0.000 1.154 103 G CA 1.092 46.202 45.100 0.017 0.000 0.767 103 G HN 0.620 nan 8.290 nan 0.000 0.552 104 E N 0.405 120.616 120.200 0.020 0.000 2.047 104 E HA -0.057 4.293 4.350 0.000 0.000 0.191 104 E C 2.735 179.361 176.600 0.043 0.000 0.987 104 E CA 0.872 57.287 56.400 0.025 0.000 0.799 104 E CB -0.293 29.428 29.700 0.034 0.000 0.752 104 E HN 0.482 nan 8.360 nan 0.000 0.449 105 Q N -0.508 119.335 119.800 0.071 0.000 2.077 105 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 105 Q C 2.145 178.106 176.000 -0.064 0.000 0.989 105 Q CA 1.634 57.498 55.803 0.101 0.000 0.853 105 Q CB -0.301 28.530 28.738 0.154 0.000 0.907 105 Q HN 0.326 nan 8.270 nan 0.000 0.418 106 A N 0.635 123.428 122.820 -0.045 0.000 2.019 106 A HA -0.232 4.088 4.320 0.000 0.000 0.219 106 A C 1.854 179.393 177.584 -0.075 0.000 1.164 106 A CA 1.714 53.709 52.037 -0.071 0.000 0.644 106 A CB -0.357 18.633 19.000 -0.018 0.000 0.805 106 A HN 0.381 nan 8.150 nan 0.000 0.449 107 E N -0.106 120.064 120.200 -0.050 0.000 2.028 107 E HA 0.035 4.385 4.350 0.000 0.000 0.190 107 E C 2.131 178.699 176.600 -0.053 0.000 0.984 107 E CA 1.200 57.573 56.400 -0.045 0.000 0.800 107 E CB -0.357 29.325 29.700 -0.031 0.000 0.758 107 E HN 0.451 nan 8.360 nan 0.000 0.448 108 A N 0.937 123.737 122.820 -0.034 0.000 1.908 108 A HA -0.122 4.198 4.320 0.000 0.000 0.218 108 A C 2.404 179.922 177.584 -0.110 0.000 1.181 108 A CA 2.008 54.041 52.037 -0.006 0.000 0.627 108 A CB -1.014 18.076 19.000 0.151 0.000 0.818 108 A HN 0.400 nan 8.150 nan 0.000 0.445 109 A N -0.121 122.520 122.820 -0.298 0.000 1.902 109 A HA -0.085 4.235 4.320 0.000 0.000 0.217 109 A C 2.127 179.664 177.584 -0.080 0.000 1.181 109 A CA 1.553 53.373 52.037 -0.361 0.000 0.623 109 A CB -0.585 18.108 19.000 -0.512 0.000 0.818 109 A HN 0.500 nan 8.150 nan 0.000 0.443 110 I N 0.023 120.556 120.570 -0.061 0.000 2.252 110 I HA -0.242 3.928 4.170 0.000 0.000 0.245 110 I C 2.085 178.216 176.117 0.023 0.000 1.102 110 I CA 1.135 62.440 61.300 0.009 0.000 1.385 110 I CB -0.391 37.598 38.000 -0.020 0.000 1.064 110 I HN 0.318 nan 8.210 nan 0.000 0.414 111 N N 0.974 119.655 118.700 -0.032 0.000 2.244 111 N HA -0.084 4.656 4.740 0.000 0.000 0.183 111 N C 1.859 177.327 175.510 -0.070 0.000 1.016 111 N CA 1.485 54.517 53.050 -0.030 0.000 0.866 111 N CB -0.184 38.281 38.487 -0.037 0.000 0.980 111 N HN 0.339 nan 8.380 nan 0.000 0.430 112 A N -0.216 122.487 122.820 -0.194 0.000 1.968 112 A HA 0.026 4.346 4.320 0.000 0.000 0.217 112 A C 1.188 178.545 177.584 -0.379 0.000 1.169 112 A CA 0.945 52.736 52.037 -0.409 0.000 0.638 112 A CB -0.232 18.300 19.000 -0.781 0.000 0.812 112 A HN 0.172 nan 8.150 nan 0.000 0.446 113 F N -1.778 118.189 119.950 0.028 0.000 2.706 113 F HA 0.237 4.765 4.527 0.000 0.000 0.313 113 F C 0.650 176.454 175.800 0.007 0.000 1.096 113 F CA -0.956 57.049 58.000 0.008 0.000 1.219 113 F CB -0.481 38.512 39.000 -0.013 0.000 1.051 113 F HN 0.331 nan 8.300 nan 0.000 0.568 114 H N 1.480 120.614 119.070 0.106 0.000 2.878 114 H HA 0.283 4.839 4.556 0.000 0.000 0.290 114 H C 0.567 175.920 175.328 0.041 0.000 1.065 114 H CA 0.556 56.636 56.048 0.054 0.000 1.477 114 H CB 0.188 29.962 29.762 0.020 0.000 1.484 114 H HN 0.298 nan 8.280 nan 0.000 0.504 115 Q N 1.655 121.157 119.800 -0.498 0.000 2.400 115 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 115 Q C -0.157 175.776 176.000 -0.111 0.000 0.638 115 Q CA 0.782 56.390 55.803 -0.325 0.000 1.330 115 Q CB -1.715 26.870 28.738 -0.256 0.000 1.274 115 Q HN 0.761 nan 8.270 nan 0.000 0.870 116 S N 0.018 115.696 115.700 -0.037 0.000 2.655 116 S HA 0.637 5.107 4.470 0.000 0.000 0.265 116 S C 0.142 174.739 174.600 -0.006 0.000 1.240 116 S CA -0.882 57.332 58.200 0.024 0.000 0.986 116 S CB 1.590 64.871 63.200 0.137 0.000 0.985 116 S HN 0.212 nan 8.310 nan 0.000 0.562 117 R N 0.266 120.770 120.500 0.006 0.000 2.393 117 R HA 0.538 4.878 4.340 0.000 0.000 0.310 117 R C -1.419 174.872 176.300 -0.014 0.000 0.968 117 R CA -0.742 55.350 56.100 -0.014 0.000 0.867 117 R CB 1.326 31.618 30.300 -0.013 0.000 1.124 117 R HN 0.595 nan 8.270 nan 0.000 0.450 118 L N 3.235 124.436 121.223 -0.036 0.000 2.319 118 L HA 0.341 4.682 4.340 0.000 0.000 0.281 118 L C 0.032 176.878 176.870 -0.041 0.000 1.005 118 L CA -0.084 54.729 54.840 -0.046 0.000 0.828 118 L CB 0.948 42.960 42.059 -0.078 0.000 1.227 118 L HN 0.616 nan 8.230 nan 0.000 0.415 119 R N 3.871 124.353 120.500 -0.030 0.000 3.301 119 R HA -0.218 4.123 4.340 0.000 0.000 0.249 119 R C 0.096 176.380 176.300 -0.027 0.000 0.964 119 R CA 0.808 56.892 56.100 -0.027 0.000 0.653 119 R CB -1.145 29.137 30.300 -0.030 0.000 1.043 119 R HN 0.782 nan 8.270 nan 0.000 0.454 120 E N -1.971 118.215 120.200 -0.024 0.000 4.047 120 E HA -0.191 4.159 4.350 0.000 0.000 0.340 120 E C -0.702 175.881 176.600 -0.029 0.000 0.720 120 E CA 1.458 57.844 56.400 -0.023 0.000 1.320 120 E CB -0.458 29.230 29.700 -0.021 0.000 1.685 120 E HN 0.664 nan 8.360 nan 0.000 0.416 121 R N 0.990 121.468 120.500 -0.037 0.000 2.494 121 R HA 0.482 4.822 4.340 0.000 0.000 0.305 121 R C 0.139 176.408 176.300 -0.051 0.000 0.959 121 R CA -0.594 55.479 56.100 -0.045 0.000 0.864 121 R CB 1.521 31.790 30.300 -0.052 0.000 1.159 121 R HN -0.033 nan 8.270 nan 0.000 0.446 122 E N 3.714 123.881 120.200 -0.056 0.000 2.290 122 E HA 0.176 4.526 4.350 0.000 0.000 0.277 122 E C -0.573 175.973 176.600 -0.090 0.000 1.035 122 E CA -0.268 56.090 56.400 -0.071 0.000 0.873 122 E CB 0.796 30.453 29.700 -0.072 0.000 1.029 122 E HN 0.375 nan 8.360 nan 0.000 0.419 123 L N 2.767 123.928 121.223 -0.104 0.000 2.343 123 L HA 0.289 4.629 4.340 0.000 0.000 0.275 123 L C 0.249 177.017 176.870 -0.171 0.000 1.056 123 L CA -0.636 54.139 54.840 -0.109 0.000 0.804 123 L CB 1.660 43.670 42.059 -0.082 0.000 1.203 123 L HN 0.461 nan 8.230 nan 0.000 0.440 124 S N 1.959 117.597 115.700 -0.103 0.000 2.622 124 S HA 0.555 5.025 4.470 0.000 0.000 0.283 124 S C -0.760 173.912 174.600 0.119 0.000 1.197 124 S CA -0.697 57.489 58.200 -0.022 0.000 1.146 124 S CB 0.851 64.074 63.200 0.039 0.000 1.007 124 S HN 0.254 nan 8.310 nan 0.000 0.478 125 V N 5.453 125.519 119.914 0.254 0.000 2.439 125 V HA 0.678 4.798 4.120 0.000 0.000 0.282 125 V C 0.102 176.285 176.094 0.149 0.000 1.039 125 V CA -0.376 62.021 62.300 0.162 0.000 0.913 125 V CB 0.852 32.767 31.823 0.153 0.000 0.983 125 V HN 0.990 nan 8.190 nan 0.000 0.460 126 Q N 4.215 124.041 119.800 0.043 0.000 2.630 126 Q HA 0.501 4.841 4.340 0.000 0.000 0.295 126 Q C -1.735 174.265 176.000 -0.001 0.000 0.944 126 Q CA -1.040 54.760 55.803 -0.006 0.000 0.766 126 Q CB 1.979 30.703 28.738 -0.024 0.000 1.471 126 Q HN 0.531 nan 8.270 nan 0.000 0.416 127 L N 2.103 123.328 121.223 0.004 0.000 2.462 127 L HA 0.093 4.433 4.340 0.000 0.000 0.272 127 L C 0.526 177.420 176.870 0.040 0.000 1.166 127 L CA 0.102 54.959 54.840 0.029 0.000 0.880 127 L CB 0.365 42.453 42.059 0.048 0.000 1.142 127 L HN 0.742 nan 8.230 nan 0.000 0.473 128 Q N 5.888 125.723 119.800 0.060 0.000 2.362 128 Q HA -0.026 4.315 4.340 0.000 0.000 0.305 128 Q C -1.892 174.156 176.000 0.081 0.000 1.120 128 Q CA -1.046 54.813 55.803 0.092 0.000 1.011 128 Q CB 0.298 29.127 28.738 0.151 0.000 1.048 128 Q HN 0.287 nan 8.270 nan 0.000 0.386 129 P HA -0.141 nan 4.420 nan 0.000 0.253 129 P C -0.840 176.491 177.300 0.051 0.000 1.159 129 P CA 0.567 63.701 63.100 0.058 0.000 0.779 129 P CB 0.487 32.226 31.700 0.066 0.000 0.745 130 T N 0.000 114.571 114.554 0.028 0.000 0.000 130 T HA 0.000 4.350 4.350 0.000 0.000 0.000 130 T CA 0.000 62.105 62.100 0.009 0.000 0.000 130 T CB 0.000 68.862 68.868 -0.010 0.000 0.000 130 T HN 0.000 nan 8.240 nan 0.000 0.000