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 2o94_1_B DATA FIRST_RESID 62 DATA SEQUENCE AEPALREQQL QQELLALKQK QQIQRQILIA EFQRQFEQLS RQHEAQLHEH DATA SEQUENCE IKQQQEMLAM KHQQELLE 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 62 A HA 0.000 nan 4.320 nan 0.000 0.244 62 A C 0.000 177.584 177.584 -0.000 0.000 1.274 62 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 62 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 63 E N -1.676 118.524 120.200 -0.001 0.000 3.706 63 E HA 0.167 4.516 4.350 -0.000 0.000 0.266 63 E C -1.554 175.045 176.600 -0.001 0.000 1.251 63 E CA 0.538 56.938 56.400 -0.001 0.000 1.870 63 E CB 0.020 29.720 29.700 -0.001 0.000 1.842 63 E HN 0.319 nan 8.360 nan 0.000 0.862 64 P HA -0.073 nan 4.420 nan 0.000 0.215 64 P C 1.021 178.321 177.300 -0.001 0.000 1.157 64 P CA 2.472 65.571 63.100 -0.001 0.000 0.868 64 P CB -0.097 31.603 31.700 -0.001 0.000 0.788 65 A N -1.815 121.005 122.820 -0.001 0.000 2.186 65 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 65 A C 1.916 179.499 177.584 -0.001 0.000 1.159 65 A CA 1.351 53.388 52.037 -0.001 0.000 0.680 65 A CB -1.331 17.668 19.000 -0.001 0.000 0.787 65 A HN 0.106 nan 8.150 nan 0.000 0.467 66 L N -1.429 119.794 121.223 -0.001 0.000 2.200 66 L HA 0.133 4.472 4.340 -0.000 0.000 0.200 66 L C 2.454 179.324 176.870 -0.001 0.000 1.072 66 L CA 1.009 55.849 54.840 -0.001 0.000 0.787 66 L CB -0.458 41.601 42.059 -0.001 0.000 0.957 66 L HN 0.180 nan 8.230 nan 0.000 0.459 67 R N -0.131 120.368 120.500 -0.001 0.000 2.120 67 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 67 R C 2.022 178.322 176.300 -0.001 0.000 1.123 67 R CA 1.149 57.249 56.100 -0.001 0.000 0.975 67 R CB -0.263 30.036 30.300 -0.001 0.000 0.866 67 R HN 0.507 nan 8.270 nan 0.000 0.446 68 E N 0.854 121.054 120.200 -0.001 0.000 2.017 68 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 68 E C 1.993 178.593 176.600 -0.001 0.000 0.997 68 E CA 1.115 57.514 56.400 -0.001 0.000 0.804 68 E CB -0.002 29.697 29.700 -0.001 0.000 0.757 68 E HN 0.248 nan 8.360 nan 0.000 0.448 69 Q N 0.323 120.123 119.800 -0.001 0.000 2.197 69 Q HA -0.290 4.050 4.340 -0.000 0.000 0.207 69 Q C 2.189 178.188 176.000 -0.001 0.000 0.984 69 Q CA 1.763 57.565 55.803 -0.001 0.000 0.869 69 Q CB -0.024 28.714 28.738 -0.001 0.000 0.906 69 Q HN 0.355 nan 8.270 nan 0.000 0.426 70 Q N 0.060 119.860 119.800 -0.001 0.000 1.975 70 Q HA -0.205 4.135 4.340 -0.000 0.000 0.205 70 Q C 2.168 178.168 176.000 -0.001 0.000 0.990 70 Q CA 1.738 57.540 55.803 -0.001 0.000 0.845 70 Q CB -0.172 28.565 28.738 -0.001 0.000 0.913 70 Q HN 0.462 nan 8.270 nan 0.000 0.420 71 L N 0.371 121.593 121.223 -0.001 0.000 1.989 71 L HA -0.282 4.058 4.340 -0.000 0.000 0.211 71 L C 2.696 179.565 176.870 -0.001 0.000 1.071 71 L CA 1.703 56.543 54.840 -0.001 0.000 0.749 71 L CB -0.671 41.387 42.059 -0.001 0.000 0.890 71 L HN 0.404 nan 8.230 nan 0.000 0.431 72 Q N -0.401 119.398 119.800 -0.001 0.000 2.133 72 Q HA -0.313 4.027 4.340 -0.000 0.000 0.208 72 Q C 2.212 178.211 176.000 -0.001 0.000 0.991 72 Q CA 1.973 57.775 55.803 -0.002 0.000 0.867 72 Q CB -0.223 28.514 28.738 -0.001 0.000 0.911 72 Q HN 0.634 nan 8.270 nan 0.000 0.417 73 Q N 0.082 119.882 119.800 -0.001 0.000 2.163 73 Q HA -0.116 4.224 4.340 -0.000 0.000 0.198 73 Q C 1.850 177.850 176.000 -0.001 0.000 0.954 73 Q CA 0.667 56.470 55.803 -0.001 0.000 0.851 73 Q CB 0.037 28.775 28.738 -0.001 0.000 0.928 73 Q HN 0.361 nan 8.270 nan 0.000 0.459 74 E N 0.881 121.080 120.200 -0.001 0.000 2.070 74 E HA -0.239 4.111 4.350 -0.000 0.000 0.197 74 E C 1.875 178.475 176.600 -0.002 0.000 1.004 74 E CA 1.009 57.408 56.400 -0.001 0.000 0.805 74 E CB -0.010 29.689 29.700 -0.001 0.000 0.744 74 E HN 0.158 nan 8.360 nan 0.000 0.451 75 L N 0.666 121.888 121.223 -0.002 0.000 1.961 75 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 75 L C 2.216 179.085 176.870 -0.002 0.000 1.072 75 L CA 1.649 56.487 54.840 -0.002 0.000 0.749 75 L CB -0.617 41.441 42.059 -0.002 0.000 0.889 75 L HN 0.264 nan 8.230 nan 0.000 0.432 76 L N -0.750 120.472 121.223 -0.002 0.000 2.556 76 L HA -0.184 4.156 4.340 -0.000 0.000 0.230 76 L C 2.066 178.935 176.870 -0.002 0.000 1.163 76 L CA 1.027 55.865 54.840 -0.002 0.000 0.819 76 L CB -0.285 41.773 42.059 -0.002 0.000 0.939 76 L HN 0.482 nan 8.230 nan 0.000 0.452 77 A N -1.257 121.562 122.820 -0.002 0.000 2.014 77 A HA -0.024 4.296 4.320 -0.000 0.000 0.210 77 A C 1.922 179.505 177.584 -0.002 0.000 1.188 77 A CA 0.338 52.375 52.037 -0.001 0.000 0.731 77 A CB -0.291 18.708 19.000 -0.001 0.000 0.858 77 A HN 0.324 nan 8.150 nan 0.000 0.464 78 L N 0.514 121.735 121.223 -0.002 0.000 2.083 78 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 78 L C 2.309 179.177 176.870 -0.003 0.000 1.083 78 L CA 2.441 57.280 54.840 -0.002 0.000 0.752 78 L CB -0.397 41.661 42.059 -0.003 0.000 0.899 78 L HN 0.476 nan 8.230 nan 0.000 0.433 79 K N -1.355 119.043 120.400 -0.003 0.000 2.002 79 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 79 K C 2.090 178.688 176.600 -0.003 0.000 1.048 79 K CA 1.451 57.736 56.287 -0.004 0.000 0.930 79 K CB -0.161 32.337 32.500 -0.004 0.000 0.714 79 K HN 0.339 nan 8.250 nan 0.000 0.438 80 Q N 1.121 120.920 119.800 -0.002 0.000 2.062 80 Q HA -0.244 4.096 4.340 -0.000 0.000 0.209 80 Q C 2.127 178.127 176.000 -0.001 0.000 0.996 80 Q CA 1.801 57.603 55.803 -0.002 0.000 0.859 80 Q CB -0.342 28.395 28.738 -0.001 0.000 0.920 80 Q HN 0.376 nan 8.270 nan 0.000 0.415 81 K N 0.598 120.997 120.400 -0.001 0.000 1.977 81 K HA -0.237 4.082 4.320 -0.000 0.000 0.218 81 K C 2.192 178.791 176.600 -0.001 0.000 1.051 81 K CA 1.872 58.159 56.287 -0.001 0.000 0.953 81 K CB -0.085 32.414 32.500 -0.001 0.000 0.727 81 K HN 0.203 nan 8.250 nan 0.000 0.445 82 Q N 0.025 119.824 119.800 -0.002 0.000 2.062 82 Q HA -0.255 4.085 4.340 -0.000 0.000 0.209 82 Q C 2.303 178.300 176.000 -0.004 0.000 0.996 82 Q CA 1.767 57.567 55.803 -0.004 0.000 0.859 82 Q CB -0.167 28.568 28.738 -0.005 0.000 0.920 82 Q HN 0.369 nan 8.270 nan 0.000 0.415 83 Q N 0.432 120.229 119.800 -0.004 0.000 2.197 83 Q HA -0.174 4.166 4.340 -0.000 0.000 0.207 83 Q C 1.805 177.803 176.000 -0.003 0.000 0.984 83 Q CA 1.374 57.174 55.803 -0.004 0.000 0.869 83 Q CB -0.044 28.692 28.738 -0.004 0.000 0.906 83 Q HN 0.484 nan 8.270 nan 0.000 0.426 84 I N -0.548 120.021 120.570 -0.001 0.000 2.429 84 I HA -0.208 3.962 4.170 -0.000 0.000 0.247 84 I C 2.511 178.629 176.117 0.002 0.000 1.099 84 I CA 0.408 61.709 61.300 0.001 0.000 1.422 84 I CB -0.177 37.824 38.000 0.002 0.000 1.112 84 I HN 0.189 nan 8.210 nan 0.000 0.430 85 Q N 0.797 120.597 119.800 0.001 0.000 2.118 85 Q HA -0.294 4.046 4.340 -0.000 0.000 0.211 85 Q C 2.346 178.348 176.000 0.002 0.000 0.998 85 Q CA 2.015 57.819 55.803 0.002 0.000 0.872 85 Q CB -0.069 28.670 28.738 0.000 0.000 0.925 85 Q HN 0.342 nan 8.270 nan 0.000 0.414 86 R N -0.143 120.355 120.500 -0.002 0.000 2.103 86 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 86 R C 2.295 178.594 176.300 -0.001 0.000 1.142 86 R CA 1.763 57.859 56.100 -0.006 0.000 0.960 86 R CB -0.173 30.120 30.300 -0.012 0.000 0.858 86 R HN 0.444 nan 8.270 nan 0.000 0.439 87 Q N 0.024 119.826 119.800 0.002 0.000 2.170 87 Q HA -0.128 4.212 4.340 -0.000 0.000 0.203 87 Q C 2.103 178.113 176.000 0.017 0.000 0.976 87 Q CA 1.142 56.950 55.803 0.009 0.000 0.858 87 Q CB -0.022 28.721 28.738 0.008 0.000 0.907 87 Q HN 0.427 nan 8.270 nan 0.000 0.433 88 I N 0.115 120.695 120.570 0.016 0.000 2.286 88 I HA -0.248 3.921 4.170 -0.000 0.000 0.245 88 I C 2.221 178.357 176.117 0.032 0.000 1.104 88 I CA 0.423 61.736 61.300 0.022 0.000 1.397 88 I CB -0.192 37.818 38.000 0.016 0.000 1.072 88 I HN 0.202 nan 8.210 nan 0.000 0.417 89 L N 0.899 122.138 121.223 0.026 0.000 1.990 89 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 89 L C 2.352 179.259 176.870 0.061 0.000 1.072 89 L CA 2.025 56.885 54.840 0.034 0.000 0.755 89 L CB -0.523 41.542 42.059 0.010 0.000 0.889 89 L HN 0.096 nan 8.230 nan 0.000 0.432 90 I N -0.020 120.576 120.570 0.043 0.000 2.179 90 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 90 I C 2.684 178.870 176.117 0.115 0.000 1.088 90 I CA 1.580 62.919 61.300 0.066 0.000 1.357 90 I CB -1.764 36.251 38.000 0.024 0.000 1.051 90 I HN 0.404 nan 8.210 nan 0.000 0.409 91 A N 0.076 122.941 122.820 0.075 0.000 1.940 91 A HA -0.263 4.057 4.320 -0.000 0.000 0.219 91 A C 2.350 179.980 177.584 0.077 0.000 1.176 91 A CA 1.916 53.995 52.037 0.069 0.000 0.631 91 A CB -0.718 18.308 19.000 0.043 0.000 0.814 91 A HN 0.539 nan 8.150 nan 0.000 0.446 92 E N -1.200 119.048 120.200 0.080 0.000 2.038 92 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 92 E C 1.817 178.477 176.600 0.099 0.000 1.000 92 E CA 1.608 58.052 56.400 0.074 0.000 0.803 92 E CB -0.313 29.431 29.700 0.073 0.000 0.750 92 E HN 0.592 nan 8.360 nan 0.000 0.448 93 F N 1.765 121.718 119.950 0.004 0.000 2.069 93 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 93 F C 2.583 178.408 175.800 0.042 0.000 1.113 93 F CA 1.910 59.912 58.000 0.004 0.000 1.214 93 F CB -0.450 38.525 39.000 -0.041 0.000 0.978 93 F HN 0.075 nan 8.300 nan 0.000 0.474 94 Q N 1.162 121.059 119.800 0.161 0.000 2.047 94 Q HA -0.329 4.011 4.340 -0.000 0.000 0.211 94 Q C 2.519 178.534 176.000 0.025 0.000 1.005 94 Q CA 2.597 58.465 55.803 0.107 0.000 0.866 94 Q CB -0.772 28.038 28.738 0.119 0.000 0.938 94 Q HN 0.566 nan 8.270 nan 0.000 0.414 95 R N 0.055 120.556 120.500 0.002 0.000 2.080 95 R HA -0.172 4.168 4.340 -0.000 0.000 0.236 95 R C 2.262 178.512 176.300 -0.082 0.000 1.137 95 R CA 2.005 58.087 56.100 -0.029 0.000 0.943 95 R CB -0.294 29.995 30.300 -0.018 0.000 0.846 95 R HN 0.360 nan 8.270 nan 0.000 0.431 96 Q N -0.782 118.948 119.800 -0.117 0.000 2.443 96 Q HA -0.178 4.162 4.340 -0.000 0.000 0.213 96 Q C 1.524 177.401 176.000 -0.205 0.000 0.982 96 Q CA 1.189 56.900 55.803 -0.153 0.000 0.894 96 Q CB -0.065 28.588 28.738 -0.142 0.000 0.947 96 Q HN 0.350 nan 8.270 nan 0.000 0.480 97 F N 0.631 120.305 119.950 -0.459 0.000 2.220 97 F HA -0.015 4.511 4.527 -0.000 0.000 0.290 97 F C 2.063 177.704 175.800 -0.266 0.000 1.080 97 F CA 1.204 58.925 58.000 -0.465 0.000 1.318 97 F CB 0.063 38.728 39.000 -0.558 0.000 1.063 97 F HN -0.099 nan 8.300 nan 0.000 0.498 98 E N 0.390 120.436 120.200 -0.257 0.000 2.204 98 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 98 E C 2.202 178.630 176.600 -0.288 0.000 0.989 98 E CA 1.192 57.390 56.400 -0.337 0.000 0.824 98 E CB -0.365 29.242 29.700 -0.156 0.000 0.756 98 E HN 0.611 nan 8.360 nan 0.000 0.477 99 Q N -0.365 119.305 119.800 -0.217 0.000 2.002 99 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 99 Q C 2.087 177.943 176.000 -0.239 0.000 0.988 99 Q CA 1.716 57.410 55.803 -0.182 0.000 0.843 99 Q CB -0.311 28.346 28.738 -0.135 0.000 0.908 99 Q HN 0.367 nan 8.270 nan 0.000 0.420 100 L N 0.580 121.622 121.223 -0.302 0.000 1.989 100 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 100 L C 2.355 178.914 176.870 -0.518 0.000 1.071 100 L CA 2.195 56.773 54.840 -0.437 0.000 0.749 100 L CB -0.920 40.858 42.059 -0.469 0.000 0.890 100 L HN 0.188 nan 8.230 nan 0.000 0.431 101 S N -0.592 114.806 115.700 -0.504 0.000 2.387 101 S HA -0.215 4.254 4.470 -0.000 0.000 0.230 101 S C 1.954 176.394 174.600 -0.267 0.000 1.035 101 S CA 1.453 59.398 58.200 -0.426 0.000 1.014 101 S CB -0.329 62.513 63.200 -0.595 0.000 0.836 101 S HN 0.459 nan 8.310 nan 0.000 0.466 102 R N 0.656 121.012 120.500 -0.240 0.000 2.119 102 R HA 0.031 4.371 4.340 -0.000 0.000 0.222 102 R C 2.486 178.709 176.300 -0.128 0.000 1.088 102 R CA 0.780 56.778 56.100 -0.170 0.000 0.984 102 R CB -0.278 29.936 30.300 -0.144 0.000 0.884 102 R HN 0.536 nan 8.270 nan 0.000 0.447 103 Q N -0.022 119.701 119.800 -0.128 0.000 1.916 103 Q HA -0.142 4.198 4.340 -0.000 0.000 0.203 103 Q C 1.979 177.995 176.000 0.026 0.000 0.983 103 Q CA 1.465 57.236 55.803 -0.055 0.000 0.846 103 Q CB -0.328 28.377 28.738 -0.056 0.000 0.909 103 Q HN 0.547 nan 8.270 nan 0.000 0.427 104 H N 0.229 119.245 119.070 -0.090 0.000 2.297 104 H HA -0.250 4.305 4.556 -0.000 0.000 0.289 104 H C 2.236 177.511 175.328 -0.087 0.000 1.105 104 H CA 1.470 57.471 56.048 -0.078 0.000 1.219 104 H CB 0.034 29.747 29.762 -0.081 0.000 1.351 104 H HN 0.363 nan 8.280 nan 0.000 0.481 105 E N 0.435 120.639 120.200 0.007 0.000 2.013 105 E HA -0.249 4.101 4.350 -0.000 0.000 0.202 105 E C 2.565 179.069 176.600 -0.159 0.000 1.018 105 E CA 0.959 57.286 56.400 -0.122 0.000 0.834 105 E CB -0.160 29.411 29.700 -0.215 0.000 0.770 105 E HN 0.455 nan 8.360 nan 0.000 0.459 106 A N 0.898 123.632 122.820 -0.144 0.000 1.915 106 A HA -0.361 3.958 4.320 -0.000 0.000 0.220 106 A C 2.076 179.668 177.584 0.014 0.000 1.198 106 A CA 2.376 54.364 52.037 -0.080 0.000 0.647 106 A CB -0.884 18.088 19.000 -0.047 0.000 0.825 106 A HN 0.437 nan 8.150 nan 0.000 0.456 107 Q N -0.803 119.009 119.800 0.021 0.000 2.002 107 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 107 Q C 2.200 178.250 176.000 0.083 0.000 0.988 107 Q CA 1.505 57.336 55.803 0.048 0.000 0.843 107 Q CB -0.398 28.357 28.738 0.028 0.000 0.908 107 Q HN 0.667 nan 8.270 nan 0.000 0.420 108 L N 0.148 121.409 121.223 0.064 0.000 2.137 108 L HA -0.265 4.074 4.340 -0.000 0.000 0.213 108 L C 2.303 179.318 176.870 0.243 0.000 1.085 108 L CA 1.146 56.048 54.840 0.103 0.000 0.760 108 L CB -0.255 41.852 42.059 0.079 0.000 0.893 108 L HN 0.333 nan 8.230 nan 0.000 0.434 109 H N -1.278 117.817 119.070 0.042 0.000 2.372 109 H HA -0.126 4.430 4.556 -0.000 0.000 0.301 109 H C 2.048 177.408 175.328 0.053 0.000 1.065 109 H CA 1.163 57.237 56.048 0.043 0.000 1.364 109 H CB 0.031 29.806 29.762 0.022 0.000 1.406 109 H HN 0.306 nan 8.280 nan 0.000 0.521 110 E N 0.204 120.514 120.200 0.184 0.000 2.070 110 E HA -0.298 4.052 4.350 -0.000 0.000 0.197 110 E C 2.064 178.729 176.600 0.109 0.000 1.004 110 E CA 1.251 57.718 56.400 0.113 0.000 0.805 110 E CB -0.189 29.564 29.700 0.089 0.000 0.744 110 E HN 0.619 nan 8.360 nan 0.000 0.451 111 H N 0.666 119.758 119.070 0.036 0.000 2.352 111 H HA -0.138 4.418 4.556 -0.000 0.000 0.299 111 H C 2.308 177.640 175.328 0.006 0.000 1.097 111 H CA 1.874 57.932 56.048 0.017 0.000 1.311 111 H CB -0.131 29.641 29.762 0.016 0.000 1.377 111 H HN 0.266 nan 8.280 nan 0.000 0.504 112 I N 0.725 121.359 120.570 0.106 0.000 2.226 112 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 112 I C 2.533 178.621 176.117 -0.048 0.000 1.100 112 I CA 1.209 62.511 61.300 0.003 0.000 1.374 112 I CB -0.299 37.684 38.000 -0.029 0.000 1.057 112 I HN 0.158 nan 8.210 nan 0.000 0.413 113 K N 0.596 120.983 120.400 -0.022 0.000 2.574 113 K HA -0.119 4.201 4.320 -0.000 0.000 0.193 113 K C 1.560 178.135 176.600 -0.043 0.000 1.035 113 K CA 0.798 57.070 56.287 -0.026 0.000 0.982 113 K CB 0.216 32.717 32.500 0.002 0.000 0.795 113 K HN 0.462 nan 8.250 nan 0.000 0.491 114 Q N -1.535 118.216 119.800 -0.081 0.000 2.342 114 Q HA 0.015 4.355 4.340 -0.000 0.000 0.261 114 Q C 1.376 177.287 176.000 -0.148 0.000 0.841 114 Q CA -0.141 55.601 55.803 -0.101 0.000 0.969 114 Q CB 0.476 29.155 28.738 -0.099 0.000 1.136 114 Q HN 0.212 nan 8.270 nan 0.000 0.528 115 Q N 1.322 120.990 119.800 -0.220 0.000 2.472 115 Q HA -0.106 4.233 4.340 -0.000 0.000 0.208 115 Q C 1.673 177.608 176.000 -0.109 0.000 0.958 115 Q CA 0.698 56.374 55.803 -0.211 0.000 0.932 115 Q CB 0.416 28.995 28.738 -0.266 0.000 1.007 115 Q HN 0.391 nan 8.270 nan 0.000 0.508 116 Q N 0.397 120.145 119.800 -0.087 0.000 1.990 116 Q HA -0.134 4.206 4.340 -0.000 0.000 0.195 116 Q C 1.441 177.416 176.000 -0.041 0.000 0.977 116 Q CA 0.885 56.656 55.803 -0.054 0.000 0.828 116 Q CB -0.032 28.680 28.738 -0.044 0.000 0.896 116 Q HN 0.368 nan 8.270 nan 0.000 0.447 117 E N 0.577 120.753 120.200 -0.040 0.000 2.147 117 E HA -0.250 4.100 4.350 -0.000 0.000 0.199 117 E C 2.074 178.660 176.600 -0.024 0.000 1.005 117 E CA 1.449 57.833 56.400 -0.027 0.000 0.810 117 E CB -0.238 29.446 29.700 -0.027 0.000 0.736 117 E HN 0.430 nan 8.360 nan 0.000 0.460 118 M N 1.065 120.642 119.600 -0.037 0.000 2.126 118 M HA -0.192 4.288 4.480 -0.000 0.000 0.259 118 M C 2.206 178.496 176.300 -0.016 0.000 1.073 118 M CA 1.668 56.951 55.300 -0.029 0.000 1.103 118 M CB -0.745 31.828 32.600 -0.046 0.000 1.284 118 M HN 0.165 nan 8.290 nan 0.000 0.420 119 L N 0.275 121.483 121.223 -0.025 0.000 2.189 119 L HA -0.210 4.130 4.340 -0.000 0.000 0.214 119 L C 2.553 179.427 176.870 0.008 0.000 1.097 119 L CA 0.981 55.811 54.840 -0.016 0.000 0.764 119 L CB -0.956 41.083 42.059 -0.033 0.000 0.900 119 L HN 0.481 nan 8.230 nan 0.000 0.436 120 A N 0.005 122.826 122.820 0.002 0.000 1.836 120 A HA -0.286 4.034 4.320 -0.000 0.000 0.212 120 A C 2.212 179.812 177.584 0.027 0.000 1.243 120 A CA 1.608 53.653 52.037 0.013 0.000 0.620 120 A CB -0.797 18.203 19.000 -0.001 0.000 0.889 120 A HN 0.313 nan 8.150 nan 0.000 0.463 121 M N -0.238 119.370 119.600 0.013 0.000 2.331 121 M HA -0.245 4.234 4.480 -0.000 0.000 0.260 121 M C 2.088 178.404 176.300 0.026 0.000 1.072 121 M CA 2.263 57.571 55.300 0.013 0.000 1.065 121 M CB -0.236 32.366 32.600 0.003 0.000 1.392 121 M HN 0.614 nan 8.290 nan 0.000 0.427 122 K N -1.070 119.354 120.400 0.040 0.000 1.985 122 K HA -0.255 4.064 4.320 -0.000 0.000 0.210 122 K C 1.531 178.206 176.600 0.126 0.000 1.047 122 K CA 2.045 58.372 56.287 0.067 0.000 0.932 122 K CB -0.210 32.326 32.500 0.060 0.000 0.716 122 K HN 0.396 nan 8.250 nan 0.000 0.439 123 H N 0.057 119.120 119.070 -0.011 0.000 2.595 123 H HA 0.074 4.630 4.556 -0.000 0.000 0.265 123 H C 1.994 177.316 175.328 -0.009 0.000 0.953 123 H CA 0.981 57.024 56.048 -0.010 0.000 1.197 123 H CB 0.430 30.186 29.762 -0.009 0.000 1.438 123 H HN 0.443 nan 8.280 nan 0.000 0.531 124 Q N -0.132 119.701 119.800 0.055 0.000 2.167 124 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 124 Q C 1.900 177.885 176.000 -0.026 0.000 0.970 124 Q CA 1.603 57.411 55.803 0.008 0.000 0.855 124 Q CB -0.006 28.740 28.738 0.014 0.000 0.911 124 Q HN 0.476 nan 8.270 nan 0.000 0.438 125 Q N 0.069 119.855 119.800 -0.024 0.000 2.356 125 Q HA -0.027 4.313 4.340 -0.000 0.000 0.205 125 Q C 0.702 176.664 176.000 -0.064 0.000 0.901 125 Q CA 0.166 55.948 55.803 -0.034 0.000 0.938 125 Q CB 0.484 29.212 28.738 -0.016 0.000 1.081 125 Q HN 0.251 nan 8.270 nan 0.000 0.517 126 E N -0.111 120.020 120.200 -0.114 0.000 2.485 126 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 126 E C 0.749 177.213 176.600 -0.227 0.000 1.098 126 E CA 0.142 56.424 56.400 -0.196 0.000 0.878 126 E CB 0.227 29.701 29.700 -0.376 0.000 0.939 126 E HN 0.280 nan 8.360 nan 0.000 0.503 127 L N -0.917 120.215 121.223 -0.153 0.000 2.357 127 L HA 0.110 4.450 4.340 -0.000 0.000 0.211 127 L C 1.218 178.044 176.870 -0.074 0.000 1.075 127 L CA 0.774 55.545 54.840 -0.116 0.000 0.830 127 L CB 0.022 42.030 42.059 -0.085 0.000 0.996 127 L HN 0.186 nan 8.230 nan 0.000 0.467 128 L N -1.191 119.996 121.223 -0.060 0.000 2.558 128 L HA 0.103 4.443 4.340 -0.000 0.000 0.225 128 L C 0.805 177.651 176.870 -0.039 0.000 1.128 128 L CA 0.553 55.369 54.840 -0.041 0.000 0.868 128 L CB -0.428 41.612 42.059 -0.031 0.000 1.006 128 L HN 0.171 nan 8.230 nan 0.000 0.454 129 E N 0.000 120.169 120.200 -0.052 0.000 0.000 129 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 129 E CA 0.000 56.374 56.400 -0.043 0.000 0.000 129 E CB 0.000 29.677 29.700 -0.039 0.000 0.000 129 E HN 0.000 nan 8.360 nan 0.000 0.000