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 1gd2_1_G DATA FIRST_RESID 76 DATA SEQUENCE QEPSSKRKAQ NRAAQRAFRK RKEDHLKALE TQVVTLKELH SSTTLENDQL DATA SEQUENCE RQKVRQLEEE LRIL 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 76 Q HA 0.000 nan 4.340 nan 0.000 0.214 76 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 76 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 76 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 77 E N 0.512 120.708 120.200 -0.006 0.000 2.201 77 E HA 0.221 4.571 4.350 -0.000 0.000 0.193 77 E C -1.436 175.160 176.600 -0.006 0.000 0.957 77 E CA 0.570 56.966 56.400 -0.006 0.000 0.858 77 E CB 0.114 29.810 29.700 -0.006 0.000 0.816 77 E HN 0.670 nan 8.360 nan 0.000 0.475 78 P HA 0.074 nan 4.420 nan 0.000 0.269 78 P C -0.695 176.601 177.300 -0.006 0.000 1.215 78 P CA -0.082 63.014 63.100 -0.007 0.000 0.780 78 P CB 1.271 32.966 31.700 -0.009 0.000 0.898 79 S N 0.009 115.706 115.700 -0.005 0.000 2.596 79 S HA 0.026 4.496 4.470 -0.000 0.000 0.260 79 S C 1.547 176.145 174.600 -0.003 0.000 1.336 79 S CA 0.100 58.298 58.200 -0.004 0.000 0.993 79 S CB 0.667 63.865 63.200 -0.003 0.000 0.923 79 S HN 0.435 nan 8.310 nan 0.000 0.567 80 S N 0.869 116.567 115.700 -0.002 0.000 2.383 80 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 80 S C 1.734 176.333 174.600 -0.001 0.000 1.030 80 S CA 1.592 59.791 58.200 -0.002 0.000 1.002 80 S CB -0.608 62.591 63.200 -0.001 0.000 0.829 80 S HN 0.751 nan 8.310 nan 0.000 0.467 81 K N 0.086 120.486 120.400 -0.001 0.000 2.097 81 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 81 K C 2.414 179.013 176.600 -0.002 0.000 1.050 81 K CA 1.128 57.414 56.287 -0.001 0.000 0.938 81 K CB -0.138 32.361 32.500 -0.001 0.000 0.718 81 K HN 0.106 nan 8.250 nan 0.000 0.442 82 R N 1.819 122.318 120.500 -0.003 0.000 2.090 82 R HA -0.023 4.317 4.340 -0.000 0.000 0.228 82 R C 1.505 177.802 176.300 -0.006 0.000 1.110 82 R CA 1.574 57.671 56.100 -0.005 0.000 0.973 82 R CB -0.004 30.293 30.300 -0.006 0.000 0.869 82 R HN 0.032 nan 8.270 nan 0.000 0.440 83 K N -0.398 119.999 120.400 -0.005 0.000 2.057 83 K HA -0.020 4.300 4.320 -0.000 0.000 0.207 83 K C 2.026 178.625 176.600 -0.003 0.000 1.049 83 K CA 1.415 57.699 56.287 -0.005 0.000 0.931 83 K CB -0.211 32.287 32.500 -0.004 0.000 0.714 83 K HN 0.225 nan 8.250 nan 0.000 0.440 84 A N 1.338 124.158 122.820 -0.001 0.000 1.902 84 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 84 A C 2.132 179.717 177.584 0.002 0.000 1.181 84 A CA 1.541 53.579 52.037 0.001 0.000 0.623 84 A CB -0.499 18.503 19.000 0.002 0.000 0.818 84 A HN 0.365 nan 8.150 nan 0.000 0.443 85 Q N -0.534 119.267 119.800 0.001 0.000 2.119 85 Q HA -0.171 4.169 4.340 -0.000 0.000 0.201 85 Q C 1.746 177.746 176.000 0.000 0.000 0.972 85 Q CA 1.401 57.205 55.803 0.002 0.000 0.847 85 Q CB -0.140 28.598 28.738 0.001 0.000 0.903 85 Q HN 0.636 nan 8.270 nan 0.000 0.433 86 N N 0.528 119.224 118.700 -0.006 0.000 2.166 86 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 86 N C 1.669 177.175 175.510 -0.007 0.000 1.019 86 N CA 1.096 54.139 53.050 -0.013 0.000 0.856 86 N CB -0.128 38.348 38.487 -0.019 0.000 0.993 86 N HN 0.260 nan 8.380 nan 0.000 0.426 87 R N 0.557 121.057 120.500 -0.000 0.000 2.075 87 R HA 0.022 4.362 4.340 -0.000 0.000 0.232 87 R C 2.167 178.477 176.300 0.016 0.000 1.126 87 R CA 1.239 57.343 56.100 0.006 0.000 0.963 87 R CB -0.241 30.063 30.300 0.006 0.000 0.858 87 R HN 0.171 nan 8.270 nan 0.000 0.435 88 A N 1.204 124.033 122.820 0.016 0.000 1.873 88 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 88 A C 2.355 179.960 177.584 0.035 0.000 1.186 88 A CA 1.509 53.559 52.037 0.023 0.000 0.616 88 A CB -0.577 18.434 19.000 0.017 0.000 0.823 88 A HN 0.374 nan 8.150 nan 0.000 0.442 89 A N -1.135 121.704 122.820 0.031 0.000 1.972 89 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 89 A C 2.122 179.752 177.584 0.076 0.000 1.169 89 A CA 2.073 54.138 52.037 0.046 0.000 0.635 89 A CB -0.394 18.619 19.000 0.021 0.000 0.810 89 A HN 0.530 nan 8.150 nan 0.000 0.446 90 Q N -0.249 119.581 119.800 0.050 0.000 2.137 90 Q HA -0.030 4.310 4.340 -0.000 0.000 0.198 90 Q C 2.151 178.222 176.000 0.118 0.000 0.960 90 Q CA 1.596 57.440 55.803 0.069 0.000 0.847 90 Q CB -0.282 28.466 28.738 0.015 0.000 0.915 90 Q HN 0.645 nan 8.270 nan 0.000 0.448 91 R N -0.685 119.862 120.500 0.078 0.000 2.092 91 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 91 R C 1.889 178.236 176.300 0.077 0.000 1.119 91 R CA 1.292 57.433 56.100 0.068 0.000 0.970 91 R CB -0.286 30.039 30.300 0.043 0.000 0.864 91 R HN 0.310 nan 8.270 nan 0.000 0.440 92 A N 0.321 123.192 122.820 0.085 0.000 1.898 92 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 92 A C 1.950 179.590 177.584 0.093 0.000 1.181 92 A CA 1.028 53.109 52.037 0.074 0.000 0.620 92 A CB -0.720 18.321 19.000 0.068 0.000 0.819 92 A HN 0.501 nan 8.150 nan 0.000 0.442 93 F N 0.631 120.580 119.950 -0.001 0.000 2.102 93 F HA -0.174 4.353 4.527 0.000 0.000 0.298 93 F C 2.446 178.246 175.800 0.001 0.000 1.105 93 F CA 1.969 59.967 58.000 -0.003 0.000 1.239 93 F CB -0.160 38.836 39.000 -0.006 0.000 0.991 93 F HN 0.095 nan 8.300 nan 0.000 0.474 94 R N 0.154 120.767 120.500 0.189 0.000 2.081 94 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 94 R C 2.278 178.572 176.300 -0.011 0.000 1.131 94 R CA 1.778 57.931 56.100 0.089 0.000 0.960 94 R CB -0.414 29.953 30.300 0.111 0.000 0.856 94 R HN 0.228 nan 8.270 nan 0.000 0.436 95 K N 0.945 121.344 120.400 -0.002 0.000 2.057 95 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 95 K C 2.010 178.580 176.600 -0.050 0.000 1.049 95 K CA 1.421 57.698 56.287 -0.016 0.000 0.931 95 K CB 0.063 32.563 32.500 -0.000 0.000 0.714 95 K HN 0.044 nan 8.250 nan 0.000 0.440 96 R N 0.229 120.669 120.500 -0.099 0.000 2.115 96 R HA -0.093 4.247 4.340 -0.000 0.000 0.230 96 R C 2.340 178.552 176.300 -0.147 0.000 1.111 96 R CA 1.391 57.414 56.100 -0.128 0.000 0.976 96 R CB -0.155 30.035 30.300 -0.183 0.000 0.870 96 R HN 0.204 nan 8.270 nan 0.000 0.445 97 K N 1.562 121.829 120.400 -0.222 0.000 2.057 97 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 97 K C 1.997 178.579 176.600 -0.029 0.000 1.050 97 K CA 1.720 57.903 56.287 -0.174 0.000 0.935 97 K CB 0.123 32.486 32.500 -0.229 0.000 0.715 97 K HN 0.296 nan 8.250 nan 0.000 0.439 98 E N -0.157 120.027 120.200 -0.027 0.000 2.208 98 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 98 E C 1.053 177.652 176.600 -0.001 0.000 0.988 98 E CA 1.159 57.557 56.400 -0.004 0.000 0.828 98 E CB -0.027 29.672 29.700 -0.002 0.000 0.763 98 E HN 0.235 nan 8.360 nan 0.000 0.478 99 D N 0.540 120.939 120.400 -0.001 0.000 2.149 99 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 99 D C 1.798 178.107 176.300 0.015 0.000 0.972 99 D CA 1.256 55.257 54.000 0.001 0.000 0.835 99 D CB -0.293 40.506 40.800 -0.002 0.000 0.966 99 D HN 0.374 nan 8.370 nan 0.000 0.476 100 H N 0.637 119.670 119.070 -0.061 0.000 2.357 100 H HA 0.017 4.573 4.556 -0.000 0.000 0.301 100 H C 2.038 177.341 175.328 -0.042 0.000 1.082 100 H CA 0.910 56.925 56.048 -0.056 0.000 1.342 100 H CB -0.231 29.485 29.762 -0.076 0.000 1.389 100 H HN -0.002 nan 8.280 nan 0.000 0.511 101 L N 0.641 121.847 121.223 -0.029 0.000 2.056 101 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 101 L C 1.810 178.626 176.870 -0.090 0.000 1.078 101 L CA 1.869 56.670 54.840 -0.066 0.000 0.749 101 L CB -0.546 41.514 42.059 0.001 0.000 0.901 101 L HN 0.338 nan 8.230 nan 0.000 0.433 102 K N -0.261 120.102 120.400 -0.061 0.000 2.097 102 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 102 K C 2.078 178.634 176.600 -0.074 0.000 1.049 102 K CA 1.414 57.669 56.287 -0.053 0.000 0.933 102 K CB -0.147 32.334 32.500 -0.032 0.000 0.717 102 K HN 0.430 nan 8.250 nan 0.000 0.442 103 A N 0.760 123.519 122.820 -0.102 0.000 1.968 103 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 103 A C 2.002 179.499 177.584 -0.145 0.000 1.169 103 A CA 0.952 52.923 52.037 -0.110 0.000 0.638 103 A CB -0.303 18.632 19.000 -0.107 0.000 0.812 103 A HN 0.187 nan 8.150 nan 0.000 0.446 104 L N -0.272 120.818 121.223 -0.221 0.000 2.072 104 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 104 L C 2.277 179.080 176.870 -0.112 0.000 1.079 104 L CA 1.752 56.469 54.840 -0.204 0.000 0.752 104 L CB -0.438 41.451 42.059 -0.285 0.000 0.906 104 L HN 0.339 nan 8.230 nan 0.000 0.436 105 E N -0.640 119.505 120.200 -0.092 0.000 2.077 105 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 105 E C 2.086 178.659 176.600 -0.044 0.000 0.989 105 E CA 1.950 58.316 56.400 -0.056 0.000 0.800 105 E CB -0.553 29.121 29.700 -0.044 0.000 0.746 105 E HN 0.677 nan 8.360 nan 0.000 0.452 106 T N -1.406 113.120 114.554 -0.047 0.000 2.995 106 T HA -0.116 4.234 4.350 -0.000 0.000 0.269 106 T C 1.879 176.560 174.700 -0.032 0.000 1.091 106 T CA 1.126 63.205 62.100 -0.034 0.000 1.128 106 T CB 0.093 68.942 68.868 -0.031 0.000 0.891 106 T HN 0.077 nan 8.240 nan 0.000 0.492 107 Q N 0.316 120.089 119.800 -0.044 0.000 2.123 107 Q HA -0.016 4.324 4.340 -0.000 0.000 0.199 107 Q C 2.186 178.168 176.000 -0.030 0.000 0.966 107 Q CA 1.048 56.828 55.803 -0.039 0.000 0.845 107 Q CB -0.054 28.652 28.738 -0.053 0.000 0.907 107 Q HN 0.511 nan 8.270 nan 0.000 0.439 108 V N -0.034 119.860 119.914 -0.034 0.000 2.488 108 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 108 V C 2.226 178.311 176.094 -0.014 0.000 1.046 108 V CA 1.026 63.310 62.300 -0.026 0.000 1.053 108 V CB -0.003 31.802 31.823 -0.030 0.000 0.679 108 V HN 0.209 nan 8.190 nan 0.000 0.458 109 V N -0.026 119.880 119.914 -0.014 0.000 2.407 109 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 109 V C 2.566 178.661 176.094 0.002 0.000 1.055 109 V CA 2.576 64.873 62.300 -0.004 0.000 1.049 109 V CB -0.870 30.948 31.823 -0.008 0.000 0.662 109 V HN 0.595 nan 8.190 nan 0.000 0.455 110 T N 0.195 114.747 114.554 -0.003 0.000 2.821 110 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 110 T C 1.774 176.480 174.700 0.010 0.000 1.046 110 T CA 1.225 63.326 62.100 0.001 0.000 1.139 110 T CB -0.199 68.665 68.868 -0.006 0.000 0.871 110 T HN 0.173 nan 8.240 nan 0.000 0.454 111 L N 0.626 121.854 121.223 0.008 0.000 2.131 111 L HA 0.171 4.511 4.340 -0.000 0.000 0.206 111 L C 2.269 179.168 176.870 0.048 0.000 1.087 111 L CA 1.517 56.367 54.840 0.018 0.000 0.767 111 L CB -0.425 41.633 42.059 -0.002 0.000 0.917 111 L HN 0.111 nan 8.230 nan 0.000 0.441 112 K N -0.609 119.816 120.400 0.041 0.000 2.217 112 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 112 K C 1.898 178.558 176.600 0.099 0.000 1.051 112 K CA 0.905 57.240 56.287 0.080 0.000 0.952 112 K CB 0.046 32.573 32.500 0.045 0.000 0.736 112 K HN 0.364 nan 8.250 nan 0.000 0.453 113 E N 0.573 120.806 120.200 0.054 0.000 2.076 113 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 113 E C 1.851 178.471 176.600 0.033 0.000 0.979 113 E CA 0.528 56.948 56.400 0.034 0.000 0.807 113 E CB 0.061 29.771 29.700 0.017 0.000 0.761 113 E HN 0.064 nan 8.360 nan 0.000 0.454 114 L N 0.717 121.967 121.223 0.044 0.000 2.141 114 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 114 L C 2.287 179.193 176.870 0.061 0.000 1.094 114 L CA 1.825 56.689 54.840 0.040 0.000 0.763 114 L CB -0.443 41.639 42.059 0.038 0.000 0.908 114 L HN 0.157 nan 8.230 nan 0.000 0.437 115 H N -1.441 117.625 119.070 -0.005 0.000 2.387 115 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 115 H C 2.082 177.408 175.328 -0.004 0.000 1.090 115 H CA 1.915 57.961 56.048 -0.005 0.000 1.332 115 H CB -0.006 29.753 29.762 -0.005 0.000 1.386 115 H HN 0.362 nan 8.280 nan 0.000 0.516 116 S N -1.004 114.620 115.700 -0.126 0.000 2.446 116 S HA -0.043 4.427 4.470 -0.000 0.000 0.225 116 S C 2.237 176.772 174.600 -0.107 0.000 1.016 116 S CA 0.729 58.829 58.200 -0.167 0.000 0.943 116 S CB 0.052 63.209 63.200 -0.071 0.000 0.786 116 S HN 0.437 nan 8.310 nan 0.000 0.508 117 S N 1.711 117.376 115.700 -0.058 0.000 2.355 117 S HA -0.107 4.363 4.470 -0.000 0.000 0.222 117 S C 2.384 176.956 174.600 -0.046 0.000 1.031 117 S CA 1.722 59.899 58.200 -0.038 0.000 0.993 117 S CB -0.651 62.539 63.200 -0.016 0.000 0.859 117 S HN 0.848 nan 8.310 nan 0.000 0.453 118 T N -0.613 113.912 114.554 -0.049 0.000 2.985 118 T HA -0.002 4.348 4.350 -0.000 0.000 0.266 118 T C 1.742 176.399 174.700 -0.072 0.000 1.076 118 T CA 1.437 63.512 62.100 -0.041 0.000 1.135 118 T CB -0.659 68.203 68.868 -0.010 0.000 0.890 118 T HN 0.243 nan 8.240 nan 0.000 0.480 119 T N 1.874 116.343 114.554 -0.142 0.000 2.896 119 T HA 0.162 4.512 4.350 -0.000 0.000 0.263 119 T C 1.704 176.344 174.700 -0.101 0.000 1.050 119 T CA 0.819 62.821 62.100 -0.163 0.000 1.140 119 T CB -0.373 68.299 68.868 -0.327 0.000 0.877 119 T HN 0.234 nan 8.240 nan 0.000 0.457 120 L N 2.196 123.366 121.223 -0.088 0.000 2.093 120 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 120 L C 2.418 179.264 176.870 -0.040 0.000 1.085 120 L CA 1.859 56.664 54.840 -0.057 0.000 0.755 120 L CB -0.587 41.444 42.059 -0.048 0.000 0.904 120 L HN 0.423 nan 8.230 nan 0.000 0.435 121 E N -1.604 118.573 120.200 -0.037 0.000 2.274 121 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 121 E C 1.834 178.421 176.600 -0.023 0.000 0.996 121 E CA 0.985 57.370 56.400 -0.025 0.000 0.840 121 E CB -0.775 28.913 29.700 -0.021 0.000 0.772 121 E HN 0.630 nan 8.360 nan 0.000 0.491 122 N N 1.128 119.811 118.700 -0.028 0.000 2.270 122 N HA -0.146 4.594 4.740 -0.000 0.000 0.181 122 N C 0.914 176.412 175.510 -0.020 0.000 1.016 122 N CA 1.423 54.460 53.050 -0.022 0.000 0.870 122 N CB 0.022 38.495 38.487 -0.025 0.000 0.979 122 N HN 0.143 nan 8.380 nan 0.000 0.431 123 D N 0.749 121.133 120.400 -0.026 0.000 2.149 123 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 123 D C 1.815 178.105 176.300 -0.017 0.000 0.972 123 D CA 0.877 54.864 54.000 -0.021 0.000 0.835 123 D CB -0.181 40.604 40.800 -0.026 0.000 0.966 123 D HN 0.460 nan 8.370 nan 0.000 0.476 124 Q N -0.195 119.595 119.800 -0.017 0.000 2.245 124 Q HA 0.075 4.415 4.340 -0.000 0.000 0.201 124 Q C 2.225 178.219 176.000 -0.011 0.000 0.955 124 Q CA 0.441 56.236 55.803 -0.014 0.000 0.870 124 Q CB 0.237 28.966 28.738 -0.014 0.000 0.945 124 Q HN 0.283 nan 8.270 nan 0.000 0.461 125 L N -0.282 120.934 121.223 -0.011 0.000 2.270 125 L HA -0.026 4.314 4.340 -0.000 0.000 0.210 125 L C 2.243 179.109 176.870 -0.007 0.000 1.104 125 L CA 0.613 55.448 54.840 -0.008 0.000 0.804 125 L CB -0.052 42.002 42.059 -0.008 0.000 0.937 125 L HN 0.105 nan 8.230 nan 0.000 0.450 126 R N -0.201 120.294 120.500 -0.008 0.000 2.119 126 R HA -0.112 4.228 4.340 -0.000 0.000 0.222 126 R C 2.491 178.787 176.300 -0.006 0.000 1.088 126 R CA 1.330 57.426 56.100 -0.006 0.000 0.984 126 R CB -0.257 30.039 30.300 -0.007 0.000 0.884 126 R HN 0.413 nan 8.270 nan 0.000 0.447 127 Q N 1.326 121.121 119.800 -0.007 0.000 2.389 127 Q HA -0.052 4.288 4.340 -0.000 0.000 0.204 127 Q C 1.724 177.721 176.000 -0.005 0.000 0.944 127 Q CA 1.306 57.105 55.803 -0.006 0.000 0.908 127 Q CB -0.176 28.557 28.738 -0.007 0.000 1.002 127 Q HN 0.300 nan 8.270 nan 0.000 0.493 128 K N -0.610 119.787 120.400 -0.006 0.000 2.314 128 K HA 0.103 4.423 4.320 -0.000 0.000 0.198 128 K C 1.745 178.343 176.600 -0.004 0.000 1.045 128 K CA 0.778 57.062 56.287 -0.005 0.000 0.988 128 K CB 0.285 32.782 32.500 -0.005 0.000 0.783 128 K HN 0.298 nan 8.250 nan 0.000 0.484 129 V N 1.023 120.935 119.914 -0.004 0.000 2.649 129 V HA -0.075 4.045 4.120 -0.000 0.000 0.248 129 V C 2.019 178.112 176.094 -0.003 0.000 1.054 129 V CA 1.310 63.608 62.300 -0.003 0.000 1.073 129 V CB -0.250 31.572 31.823 -0.003 0.000 0.699 129 V HN 0.265 nan 8.190 nan 0.000 0.463 130 R N 0.393 120.891 120.500 -0.003 0.000 2.119 130 R HA -0.105 4.235 4.340 -0.000 0.000 0.222 130 R C 2.361 178.660 176.300 -0.003 0.000 1.088 130 R CA 1.238 57.337 56.100 -0.003 0.000 0.984 130 R CB -0.170 30.128 30.300 -0.003 0.000 0.884 130 R HN 0.750 nan 8.270 nan 0.000 0.447 131 Q N -0.006 119.792 119.800 -0.003 0.000 2.245 131 Q HA -0.052 4.288 4.340 -0.000 0.000 0.201 131 Q C 1.437 177.435 176.000 -0.002 0.000 0.955 131 Q CA 0.879 56.680 55.803 -0.003 0.000 0.870 131 Q CB 0.037 28.773 28.738 -0.003 0.000 0.945 131 Q HN 0.143 nan 8.270 nan 0.000 0.461 132 L N 1.170 122.392 121.223 -0.002 0.000 2.270 132 L HA 0.050 4.390 4.340 -0.000 0.000 0.210 132 L C 1.921 178.790 176.870 -0.002 0.000 1.104 132 L CA 1.436 56.275 54.840 -0.002 0.000 0.804 132 L CB -0.170 41.887 42.059 -0.002 0.000 0.937 132 L HN 0.219 nan 8.230 nan 0.000 0.450 133 E N -0.864 119.334 120.200 -0.002 0.000 2.158 133 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 133 E C 1.713 178.312 176.600 -0.001 0.000 0.982 133 E CA 0.407 56.806 56.400 -0.001 0.000 0.823 133 E CB 0.170 29.869 29.700 -0.001 0.000 0.766 133 E HN 0.317 nan 8.360 nan 0.000 0.468 134 E N 0.695 120.894 120.200 -0.002 0.000 2.285 134 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 134 E C 1.551 178.150 176.600 -0.001 0.000 0.997 134 E CA 0.573 56.972 56.400 -0.001 0.000 0.845 134 E CB 0.216 29.915 29.700 -0.002 0.000 0.782 134 E HN 0.305 nan 8.360 nan 0.000 0.491 135 E N -0.243 119.956 120.200 -0.001 0.000 2.112 135 E HA -0.074 4.276 4.350 -0.000 0.000 0.190 135 E C 2.216 178.815 176.600 -0.001 0.000 0.979 135 E CA 0.847 57.246 56.400 -0.001 0.000 0.814 135 E CB 0.173 29.872 29.700 -0.002 0.000 0.762 135 E HN 0.182 nan 8.360 nan 0.000 0.460 136 L N 0.666 121.888 121.223 -0.001 0.000 2.341 136 L HA 0.180 4.520 4.340 -0.000 0.000 0.214 136 L C 2.291 179.161 176.870 -0.001 0.000 1.115 136 L CA 1.486 56.325 54.840 -0.001 0.000 0.820 136 L CB -1.011 41.048 42.059 -0.001 0.000 0.944 136 L HN 0.049 nan 8.230 nan 0.000 0.452 137 R N 0.636 121.136 120.500 -0.001 0.000 2.073 137 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 137 R C 2.039 178.338 176.300 -0.001 0.000 1.120 137 R CA 1.901 58.001 56.100 -0.001 0.000 0.967 137 R CB -0.318 29.982 30.300 -0.001 0.000 0.862 137 R HN 0.795 nan 8.270 nan 0.000 0.436 138 I N -0.579 119.991 120.570 -0.001 0.000 3.812 138 I HA 0.181 4.351 4.170 -0.000 0.000 0.320 138 I C 0.732 176.848 176.117 -0.001 0.000 1.276 138 I CA -0.372 60.927 61.300 -0.001 0.000 1.164 138 I CB 0.044 38.043 38.000 -0.001 0.000 1.009 138 I HN 0.046 nan 8.210 nan 0.000 0.431 139 L N 0.000 121.222 121.223 -0.001 0.000 2.949 139 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 139 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 139 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 139 L HN 0.000 nan 8.230 nan 0.000 0.502