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 2h8n_1_C DATA FIRST_RESID 62 DATA SEQUENCE AEPALREQQL QQELLALKQK QQIQRQILIA EFQRQHEQLS 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 -0.000 0.000 0.831 63 E N -2.058 118.142 120.200 -0.000 0.000 2.512 63 E HA 0.102 4.451 4.350 -0.002 0.000 0.281 63 E C -1.691 174.909 176.600 -0.000 0.000 1.098 63 E CA 0.581 56.981 56.400 -0.000 0.000 2.055 63 E CB -0.150 29.550 29.700 -0.000 0.000 2.653 63 E HN 0.353 nan 8.360 nan 0.000 1.080 64 P HA 0.036 nan 4.420 nan 0.000 0.219 64 P C 0.863 178.163 177.300 -0.001 0.000 1.150 64 P CA 2.126 65.226 63.100 -0.001 0.000 0.814 64 P CB 0.042 31.741 31.700 -0.001 0.000 0.787 65 A N -1.148 121.672 122.820 -0.001 0.000 2.015 65 A HA -0.119 4.200 4.320 -0.002 0.000 0.219 65 A C 1.977 179.560 177.584 -0.001 0.000 1.163 65 A CA 1.161 53.198 52.037 -0.001 0.000 0.646 65 A CB -1.375 17.625 19.000 -0.000 0.000 0.806 65 A HN 0.076 nan 8.150 nan 0.000 0.448 66 L N -0.986 120.237 121.223 -0.000 0.000 2.044 66 L HA 0.033 4.372 4.340 -0.002 0.000 0.205 66 L C 2.427 179.297 176.870 -0.001 0.000 1.075 66 L CA 1.598 56.438 54.840 -0.000 0.000 0.747 66 L CB -0.593 41.466 42.059 -0.000 0.000 0.903 66 L HN 0.178 nan 8.230 nan 0.000 0.435 67 R N -0.432 120.068 120.500 -0.001 0.000 2.148 67 R HA -0.118 4.221 4.340 -0.002 0.000 0.227 67 R C 2.154 178.453 176.300 -0.001 0.000 1.103 67 R CA 0.886 56.986 56.100 -0.001 0.000 0.983 67 R CB -0.354 29.945 30.300 -0.001 0.000 0.874 67 R HN 0.481 nan 8.270 nan 0.000 0.451 68 E N 0.020 120.219 120.200 -0.001 0.000 2.047 68 E HA -0.232 4.117 4.350 -0.002 0.000 0.191 68 E C 1.738 178.337 176.600 -0.001 0.000 0.987 68 E CA 1.062 57.461 56.400 -0.001 0.000 0.799 68 E CB 0.041 29.740 29.700 -0.001 0.000 0.752 68 E HN 0.374 nan 8.360 nan 0.000 0.449 69 Q N 0.279 120.079 119.800 -0.001 0.000 2.224 69 Q HA -0.205 4.134 4.340 -0.002 0.000 0.203 69 Q C 2.161 178.160 176.000 -0.001 0.000 0.970 69 Q CA 1.198 57.000 55.803 -0.001 0.000 0.865 69 Q CB 0.047 28.785 28.738 -0.001 0.000 0.922 69 Q HN 0.339 nan 8.270 nan 0.000 0.445 70 Q N 0.019 119.819 119.800 -0.001 0.000 2.123 70 Q HA -0.130 4.209 4.340 -0.002 0.000 0.199 70 Q C 2.026 178.025 176.000 -0.001 0.000 0.966 70 Q CA 0.930 56.733 55.803 -0.001 0.000 0.845 70 Q CB 0.075 28.813 28.738 -0.001 0.000 0.907 70 Q HN 0.452 nan 8.270 nan 0.000 0.439 71 L N 0.246 121.468 121.223 -0.001 0.000 2.072 71 L HA -0.181 4.158 4.340 -0.002 0.000 0.205 71 L C 2.582 179.451 176.870 -0.001 0.000 1.079 71 L CA 1.107 55.947 54.840 -0.001 0.000 0.752 71 L CB -0.354 41.705 42.059 -0.001 0.000 0.906 71 L HN 0.270 nan 8.230 nan 0.000 0.436 72 Q N -0.249 119.551 119.800 -0.001 0.000 2.077 72 Q HA -0.294 4.044 4.340 -0.002 0.000 0.206 72 Q C 2.231 178.231 176.000 -0.001 0.000 0.989 72 Q CA 1.809 57.611 55.803 -0.001 0.000 0.853 72 Q CB -0.219 28.518 28.738 -0.001 0.000 0.907 72 Q HN 0.589 nan 8.270 nan 0.000 0.418 73 Q N 0.495 120.295 119.800 -0.001 0.000 2.079 73 Q HA -0.167 4.171 4.340 -0.002 0.000 0.200 73 Q C 1.918 177.917 176.000 -0.001 0.000 0.974 73 Q CA 0.966 56.769 55.803 -0.001 0.000 0.840 73 Q CB -0.025 28.713 28.738 -0.001 0.000 0.898 73 Q HN 0.378 nan 8.270 nan 0.000 0.430 74 E N 0.487 120.686 120.200 -0.001 0.000 2.118 74 E HA -0.228 4.121 4.350 -0.002 0.000 0.195 74 E C 1.845 178.444 176.600 -0.001 0.000 0.992 74 E CA 0.787 57.187 56.400 -0.001 0.000 0.804 74 E CB 0.025 29.724 29.700 -0.001 0.000 0.741 74 E HN 0.143 nan 8.360 nan 0.000 0.458 75 L N 0.622 121.844 121.223 -0.001 0.000 1.961 75 L HA -0.149 4.190 4.340 -0.002 0.000 0.210 75 L C 2.206 179.075 176.870 -0.002 0.000 1.072 75 L CA 1.539 56.378 54.840 -0.002 0.000 0.749 75 L CB -0.564 41.494 42.059 -0.002 0.000 0.889 75 L HN 0.210 nan 8.230 nan 0.000 0.432 76 L N -0.815 120.407 121.223 -0.001 0.000 2.189 76 L HA -0.236 4.103 4.340 -0.002 0.000 0.214 76 L C 2.349 179.218 176.870 -0.001 0.000 1.097 76 L CA 1.310 56.149 54.840 -0.001 0.000 0.764 76 L CB -0.350 41.708 42.059 -0.001 0.000 0.900 76 L HN 0.460 nan 8.230 nan 0.000 0.436 77 A N -0.928 121.891 122.820 -0.001 0.000 1.970 77 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 77 A C 2.037 179.620 177.584 -0.001 0.000 1.170 77 A CA 0.986 53.022 52.037 -0.001 0.000 0.645 77 A CB -0.424 18.575 19.000 -0.001 0.000 0.816 77 A HN 0.367 nan 8.150 nan 0.000 0.447 78 L N 0.579 121.801 121.223 -0.001 0.000 2.027 78 L HA -0.148 4.191 4.340 -0.002 0.000 0.206 78 L C 2.427 179.296 176.870 -0.002 0.000 1.074 78 L CA 2.608 57.447 54.840 -0.002 0.000 0.745 78 L CB -0.579 41.478 42.059 -0.002 0.000 0.898 78 L HN 0.547 nan 8.230 nan 0.000 0.433 79 K N -0.796 119.603 120.400 -0.002 0.000 2.009 79 K HA -0.298 4.021 4.320 -0.002 0.000 0.210 79 K C 2.158 178.757 176.600 -0.002 0.000 1.049 79 K CA 2.114 58.400 56.287 -0.003 0.000 0.929 79 K CB -0.516 31.983 32.500 -0.002 0.000 0.714 79 K HN 0.521 nan 8.250 nan 0.000 0.440 80 Q N 0.912 120.712 119.800 -0.001 0.000 2.096 80 Q HA -0.236 4.103 4.340 -0.002 0.000 0.204 80 Q C 2.179 178.179 176.000 -0.000 0.000 0.982 80 Q CA 2.031 57.834 55.803 -0.001 0.000 0.850 80 Q CB -0.043 28.695 28.738 -0.000 0.000 0.901 80 Q HN 0.401 nan 8.270 nan 0.000 0.422 81 K N -0.068 120.331 120.400 -0.001 0.000 2.001 81 K HA -0.203 4.116 4.320 -0.002 0.000 0.208 81 K C 2.127 178.726 176.600 -0.001 0.000 1.048 81 K CA 1.729 58.016 56.287 -0.000 0.000 0.932 81 K CB -0.040 32.460 32.500 -0.000 0.000 0.715 81 K HN 0.286 nan 8.250 nan 0.000 0.437 82 Q N 0.369 120.168 119.800 -0.002 0.000 2.096 82 Q HA -0.245 4.094 4.340 -0.002 0.000 0.204 82 Q C 2.242 178.240 176.000 -0.003 0.000 0.982 82 Q CA 1.839 57.640 55.803 -0.003 0.000 0.850 82 Q CB -0.126 28.609 28.738 -0.005 0.000 0.901 82 Q HN 0.461 nan 8.270 nan 0.000 0.422 83 Q N 0.551 120.350 119.800 -0.003 0.000 2.234 83 Q HA -0.174 4.165 4.340 -0.002 0.000 0.206 83 Q C 1.789 177.789 176.000 0.000 0.000 0.980 83 Q CA 1.017 56.819 55.803 -0.002 0.000 0.869 83 Q CB 0.069 28.806 28.738 -0.002 0.000 0.912 83 Q HN 0.474 nan 8.270 nan 0.000 0.436 84 I N -0.090 120.481 120.570 0.001 0.000 2.703 84 I HA -0.186 3.983 4.170 -0.002 0.000 0.259 84 I C 2.075 178.195 176.117 0.004 0.000 1.151 84 I CA 0.533 61.835 61.300 0.003 0.000 1.470 84 I CB -0.143 37.859 38.000 0.004 0.000 1.112 84 I HN 0.220 nan 8.210 nan 0.000 0.437 85 Q N 0.716 120.517 119.800 0.002 0.000 2.167 85 Q HA -0.147 4.192 4.340 -0.002 0.000 0.202 85 Q C 2.257 178.258 176.000 0.002 0.000 0.970 85 Q CA 1.151 56.956 55.803 0.002 0.000 0.855 85 Q CB -0.105 28.633 28.738 -0.000 0.000 0.911 85 Q HN 0.432 nan 8.270 nan 0.000 0.438 86 R N 0.655 121.154 120.500 -0.002 0.000 2.081 86 R HA -0.139 4.199 4.340 -0.002 0.000 0.235 86 R C 2.269 178.571 176.300 0.003 0.000 1.131 86 R CA 1.446 57.543 56.100 -0.005 0.000 0.960 86 R CB -0.035 30.260 30.300 -0.009 0.000 0.856 86 R HN 0.353 nan 8.270 nan 0.000 0.436 87 Q N 0.082 119.887 119.800 0.008 0.000 2.124 87 Q HA -0.144 4.195 4.340 -0.002 0.000 0.202 87 Q C 2.082 178.095 176.000 0.022 0.000 0.977 87 Q CA 1.244 57.056 55.803 0.015 0.000 0.850 87 Q CB -0.067 28.679 28.738 0.013 0.000 0.901 87 Q HN 0.394 nan 8.270 nan 0.000 0.429 88 I N 0.272 120.853 120.570 0.019 0.000 2.286 88 I HA -0.242 3.927 4.170 -0.002 0.000 0.245 88 I C 2.201 178.338 176.117 0.033 0.000 1.104 88 I CA 0.458 61.772 61.300 0.024 0.000 1.397 88 I CB -0.113 37.897 38.000 0.017 0.000 1.072 88 I HN 0.194 nan 8.210 nan 0.000 0.417 89 L N 0.699 121.936 121.223 0.025 0.000 2.012 89 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 89 L C 2.260 179.164 176.870 0.057 0.000 1.073 89 L CA 1.989 56.846 54.840 0.027 0.000 0.748 89 L CB -0.438 41.618 42.059 -0.004 0.000 0.891 89 L HN 0.085 nan 8.230 nan 0.000 0.431 90 I N 0.067 120.667 120.570 0.051 0.000 2.315 90 I HA -0.157 4.012 4.170 -0.002 0.000 0.248 90 I C 2.674 178.870 176.117 0.132 0.000 1.117 90 I CA 1.321 62.677 61.300 0.093 0.000 1.404 90 I CB -2.001 36.034 38.000 0.059 0.000 1.071 90 I HN 0.364 nan 8.210 nan 0.000 0.419 91 A N 0.545 123.416 122.820 0.085 0.000 1.930 91 A HA -0.194 4.125 4.320 -0.002 0.000 0.217 91 A C 2.230 179.863 177.584 0.083 0.000 1.175 91 A CA 1.396 53.477 52.037 0.072 0.000 0.627 91 A CB -0.548 18.480 19.000 0.045 0.000 0.815 91 A HN 0.462 nan 8.150 nan 0.000 0.443 92 E N -1.265 118.991 120.200 0.093 0.000 2.038 92 E HA -0.212 4.137 4.350 -0.002 0.000 0.195 92 E C 1.778 178.465 176.600 0.145 0.000 1.000 92 E CA 1.531 57.989 56.400 0.097 0.000 0.803 92 E CB -0.324 29.431 29.700 0.092 0.000 0.750 92 E HN 0.683 nan 8.360 nan 0.000 0.448 93 F N 2.037 121.996 119.950 0.015 0.000 2.146 93 F HA -0.214 4.312 4.527 -0.002 0.000 0.298 93 F C 2.526 178.360 175.800 0.058 0.000 1.096 93 F CA 1.465 59.480 58.000 0.025 0.000 1.275 93 F CB -0.166 38.837 39.000 0.006 0.000 1.008 93 F HN -0.057 nan 8.300 nan 0.000 0.480 94 Q N 1.521 121.373 119.800 0.087 0.000 2.045 94 Q HA -0.299 4.040 4.340 -0.002 0.000 0.206 94 Q C 2.502 178.461 176.000 -0.069 0.000 0.991 94 Q CA 2.367 58.167 55.803 -0.005 0.000 0.851 94 Q CB -0.755 28.022 28.738 0.066 0.000 0.911 94 Q HN 0.563 nan 8.270 nan 0.000 0.418 95 R N -0.073 120.407 120.500 -0.034 0.000 2.080 95 R HA -0.189 4.150 4.340 -0.002 0.000 0.236 95 R C 2.436 178.676 176.300 -0.100 0.000 1.137 95 R CA 2.031 58.099 56.100 -0.054 0.000 0.943 95 R CB -0.194 30.095 30.300 -0.019 0.000 0.846 95 R HN 0.411 nan 8.270 nan 0.000 0.431 96 Q N -0.975 118.765 119.800 -0.100 0.000 2.061 96 Q HA -0.257 4.082 4.340 -0.002 0.000 0.204 96 Q C 2.144 178.012 176.000 -0.220 0.000 0.984 96 Q CA 2.041 57.771 55.803 -0.123 0.000 0.846 96 Q CB -0.347 28.356 28.738 -0.058 0.000 0.902 96 Q HN 0.553 nan 8.270 nan 0.000 0.421 97 H N 0.752 119.524 119.070 -0.496 0.000 2.319 97 H HA -0.164 4.391 4.556 -0.002 0.000 0.299 97 H C 1.889 177.032 175.328 -0.308 0.000 1.092 97 H CA 2.002 57.735 56.048 -0.526 0.000 1.302 97 H CB 0.030 29.301 29.762 -0.819 0.000 1.373 97 H HN 0.126 nan 8.280 nan 0.000 0.497 98 E N 0.219 120.149 120.200 -0.450 0.000 2.204 98 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 98 E C 2.392 178.812 176.600 -0.299 0.000 0.989 98 E CA 1.209 57.371 56.400 -0.398 0.000 0.824 98 E CB -0.218 29.365 29.700 -0.195 0.000 0.756 98 E HN 0.721 nan 8.360 nan 0.000 0.477 99 Q N -0.566 119.089 119.800 -0.242 0.000 2.016 99 Q HA -0.137 4.202 4.340 -0.002 0.000 0.200 99 Q C 2.143 178.015 176.000 -0.213 0.000 0.978 99 Q CA 1.492 57.189 55.803 -0.177 0.000 0.833 99 Q CB -0.198 28.462 28.738 -0.129 0.000 0.895 99 Q HN 0.390 nan 8.270 nan 0.000 0.427 100 L N 0.265 121.319 121.223 -0.283 0.000 2.056 100 L HA -0.094 4.244 4.340 -0.002 0.000 0.207 100 L C 2.237 178.803 176.870 -0.506 0.000 1.078 100 L CA 1.701 56.306 54.840 -0.392 0.000 0.749 100 L CB -0.531 41.272 42.059 -0.426 0.000 0.901 100 L HN 0.102 nan 8.230 nan 0.000 0.433 101 S N -0.392 115.032 115.700 -0.460 0.000 2.387 101 S HA -0.200 4.269 4.470 -0.002 0.000 0.230 101 S C 2.000 176.479 174.600 -0.201 0.000 1.035 101 S CA 1.527 59.513 58.200 -0.356 0.000 1.014 101 S CB -0.294 62.641 63.200 -0.441 0.000 0.836 101 S HN 0.484 nan 8.310 nan 0.000 0.466 102 R N 0.485 120.877 120.500 -0.179 0.000 2.119 102 R HA 0.061 4.400 4.340 -0.002 0.000 0.222 102 R C 2.545 178.813 176.300 -0.054 0.000 1.088 102 R CA 0.751 56.793 56.100 -0.097 0.000 0.984 102 R CB -0.186 30.065 30.300 -0.082 0.000 0.884 102 R HN 0.491 nan 8.270 nan 0.000 0.447 103 Q N -0.284 119.479 119.800 -0.062 0.000 1.990 103 Q HA -0.158 4.181 4.340 -0.002 0.000 0.200 103 Q C 1.890 177.947 176.000 0.095 0.000 0.980 103 Q CA 1.375 57.185 55.803 0.012 0.000 0.832 103 Q CB -0.163 28.584 28.738 0.016 0.000 0.897 103 Q HN 0.382 nan 8.270 nan 0.000 0.427 104 H N 0.603 119.632 119.070 -0.069 0.000 2.362 104 H HA -0.191 4.364 4.556 -0.002 0.000 0.294 104 H C 1.860 177.126 175.328 -0.103 0.000 1.113 104 H CA 1.766 57.772 56.048 -0.071 0.000 1.253 104 H CB -0.233 29.486 29.762 -0.073 0.000 1.363 104 H HN 0.397 nan 8.280 nan 0.000 0.494 105 E N 0.088 120.286 120.200 -0.003 0.000 2.072 105 E HA -0.095 4.254 4.350 -0.002 0.000 0.191 105 E C 2.221 178.697 176.600 -0.206 0.000 0.985 105 E CA 0.806 57.100 56.400 -0.176 0.000 0.801 105 E CB -0.054 29.540 29.700 -0.177 0.000 0.750 105 E HN 0.435 nan 8.360 nan 0.000 0.452 106 A N 0.483 123.281 122.820 -0.038 0.000 2.121 106 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 106 A C 1.902 179.520 177.584 0.056 0.000 1.154 106 A CA 1.086 53.154 52.037 0.052 0.000 0.679 106 A CB -0.232 18.803 19.000 0.058 0.000 0.795 106 A HN 0.333 nan 8.150 nan 0.000 0.458 107 Q N -0.684 119.131 119.800 0.024 0.000 2.134 107 Q HA 0.134 4.473 4.340 -0.002 0.000 0.195 107 Q C 1.930 177.960 176.000 0.050 0.000 0.958 107 Q CA 0.865 56.690 55.803 0.037 0.000 0.840 107 Q CB -0.218 28.529 28.738 0.015 0.000 0.918 107 Q HN 0.600 nan 8.270 nan 0.000 0.467 108 L N 0.294 121.503 121.223 -0.024 0.000 2.083 108 L HA -0.220 4.119 4.340 -0.002 0.000 0.209 108 L C 2.402 179.303 176.870 0.053 0.000 1.083 108 L CA 0.985 55.797 54.840 -0.046 0.000 0.752 108 L CB -0.362 41.604 42.059 -0.156 0.000 0.899 108 L HN 0.343 nan 8.230 nan 0.000 0.433 109 H N -0.650 118.446 119.070 0.043 0.000 2.326 109 H HA -0.182 4.373 4.556 -0.002 0.000 0.301 109 H C 2.059 177.426 175.328 0.064 0.000 1.081 109 H CA 1.447 57.521 56.048 0.043 0.000 1.334 109 H CB -0.206 29.571 29.762 0.025 0.000 1.385 109 H HN 0.376 nan 8.280 nan 0.000 0.504 110 E N 0.122 120.437 120.200 0.191 0.000 2.187 110 E HA -0.283 4.065 4.350 -0.002 0.000 0.199 110 E C 2.113 178.782 176.600 0.115 0.000 1.004 110 E CA 1.106 57.576 56.400 0.117 0.000 0.813 110 E CB -0.087 29.661 29.700 0.081 0.000 0.736 110 E HN 0.498 nan 8.360 nan 0.000 0.468 111 H N 0.727 119.822 119.070 0.042 0.000 2.293 111 H HA -0.106 4.449 4.556 -0.002 0.000 0.300 111 H C 2.286 177.634 175.328 0.033 0.000 1.082 111 H CA 1.873 57.937 56.048 0.026 0.000 1.308 111 H CB -0.239 29.532 29.762 0.015 0.000 1.375 111 H HN 0.241 nan 8.280 nan 0.000 0.495 112 I N 0.863 121.587 120.570 0.256 0.000 2.151 112 I HA -0.301 3.868 4.170 -0.002 0.000 0.243 112 I C 2.583 178.753 176.117 0.089 0.000 1.080 112 I CA 1.691 63.091 61.300 0.166 0.000 1.339 112 I CB -0.326 37.759 38.000 0.143 0.000 1.039 112 I HN 0.137 nan 8.210 nan 0.000 0.409 113 K N 0.539 120.979 120.400 0.068 0.000 2.555 113 K HA -0.114 4.204 4.320 -0.002 0.000 0.193 113 K C 1.625 178.231 176.600 0.010 0.000 1.032 113 K CA 0.899 57.203 56.287 0.029 0.000 1.004 113 K CB 0.197 32.712 32.500 0.025 0.000 0.804 113 K HN 0.486 nan 8.250 nan 0.000 0.496 114 Q N -1.438 118.361 119.800 -0.002 0.000 2.404 114 Q HA 0.042 4.381 4.340 -0.002 0.000 0.262 114 Q C 1.464 177.434 176.000 -0.050 0.000 0.846 114 Q CA -0.211 55.568 55.803 -0.040 0.000 0.978 114 Q CB 0.442 29.131 28.738 -0.081 0.000 1.156 114 Q HN 0.172 nan 8.270 nan 0.000 0.548 115 Q N 1.213 120.992 119.800 -0.035 0.000 2.500 115 Q HA -0.134 4.205 4.340 -0.002 0.000 0.213 115 Q C 1.554 177.563 176.000 0.015 0.000 0.974 115 Q CA 1.097 56.897 55.803 -0.004 0.000 0.918 115 Q CB 0.378 29.182 28.738 0.110 0.000 0.980 115 Q HN 0.404 nan 8.270 nan 0.000 0.505 116 Q N 0.236 120.044 119.800 0.013 0.000 1.990 116 Q HA -0.098 4.241 4.340 -0.002 0.000 0.195 116 Q C 1.382 177.385 176.000 0.005 0.000 0.977 116 Q CA 0.840 56.650 55.803 0.011 0.000 0.828 116 Q CB 0.106 28.851 28.738 0.012 0.000 0.896 116 Q HN 0.338 nan 8.270 nan 0.000 0.447 117 E N 0.414 120.614 120.200 -0.001 0.000 2.331 117 E HA -0.210 4.139 4.350 -0.002 0.000 0.199 117 E C 1.891 178.491 176.600 -0.001 0.000 1.008 117 E CA 0.647 57.046 56.400 -0.001 0.000 0.843 117 E CB -0.107 29.590 29.700 -0.006 0.000 0.761 117 E HN 0.417 nan 8.360 nan 0.000 0.507 118 M N 0.797 120.394 119.600 -0.006 0.000 2.074 118 M HA -0.110 4.369 4.480 -0.002 0.000 0.258 118 M C 2.063 178.369 176.300 0.010 0.000 1.083 118 M CA 1.565 56.862 55.300 -0.005 0.000 1.128 118 M CB -0.472 32.118 32.600 -0.017 0.000 1.301 118 M HN 0.140 nan 8.290 nan 0.000 0.417 119 L N 0.325 121.554 121.223 0.010 0.000 2.353 119 L HA -0.144 4.195 4.340 -0.002 0.000 0.220 119 L C 2.523 179.409 176.870 0.027 0.000 1.133 119 L CA 0.590 55.438 54.840 0.014 0.000 0.798 119 L CB -0.997 41.060 42.059 -0.004 0.000 0.922 119 L HN 0.399 nan 8.230 nan 0.000 0.445 120 A N 0.361 123.194 122.820 0.022 0.000 1.821 120 A HA -0.270 4.049 4.320 -0.002 0.000 0.215 120 A C 2.209 179.819 177.584 0.044 0.000 1.216 120 A CA 1.637 53.691 52.037 0.029 0.000 0.615 120 A CB -0.654 18.357 19.000 0.017 0.000 0.862 120 A HN 0.354 nan 8.150 nan 0.000 0.450 121 M N -0.518 119.100 119.600 0.029 0.000 2.623 121 M HA -0.133 4.346 4.480 -0.002 0.000 0.258 121 M C 1.831 178.154 176.300 0.038 0.000 1.067 121 M CA 1.563 56.880 55.300 0.027 0.000 1.068 121 M CB -0.193 32.415 32.600 0.014 0.000 1.409 121 M HN 0.546 nan 8.290 nan 0.000 0.504 122 K N -1.043 119.394 120.400 0.061 0.000 2.031 122 K HA -0.184 4.135 4.320 -0.002 0.000 0.205 122 K C 1.378 178.060 176.600 0.136 0.000 1.049 122 K CA 1.553 57.893 56.287 0.088 0.000 0.939 122 K CB 0.083 32.642 32.500 0.098 0.000 0.717 122 K HN 0.400 nan 8.250 nan 0.000 0.438 123 H N -0.238 118.832 119.070 -0.000 0.000 2.393 123 H HA 0.043 4.599 4.556 -0.001 0.000 0.307 123 H C 1.982 177.309 175.328 -0.001 0.000 1.038 123 H CA 1.268 57.316 56.048 -0.000 0.000 1.351 123 H CB 0.157 29.919 29.762 0.001 0.000 1.464 123 H HN 0.273 nan 8.280 nan 0.000 0.575 124 Q N 0.215 120.087 119.800 0.121 0.000 2.268 124 Q HA -0.285 4.054 4.340 -0.002 0.000 0.210 124 Q C 1.733 177.745 176.000 0.020 0.000 0.988 124 Q CA 2.102 57.939 55.803 0.057 0.000 0.883 124 Q CB 0.045 28.809 28.738 0.045 0.000 0.911 124 Q HN 0.326 nan 8.270 nan 0.000 0.430 125 Q N 0.761 120.568 119.800 0.012 0.000 2.394 125 Q HA 0.001 4.340 4.340 -0.002 0.000 0.218 125 Q C 1.566 177.546 176.000 -0.032 0.000 0.907 125 Q CA 1.279 57.078 55.803 -0.007 0.000 0.919 125 Q CB 0.191 28.928 28.738 -0.001 0.000 1.051 125 Q HN 0.501 nan 8.270 nan 0.000 0.538 126 E N -0.352 119.814 120.200 -0.057 0.000 2.209 126 E HA -0.172 4.177 4.350 -0.002 0.000 0.196 126 E C 1.442 177.967 176.600 -0.126 0.000 0.993 126 E CA 0.899 57.231 56.400 -0.113 0.000 0.819 126 E CB -0.216 29.353 29.700 -0.218 0.000 0.745 126 E HN 0.344 nan 8.360 nan 0.000 0.477 127 L N 0.090 121.250 121.223 -0.106 0.000 2.127 127 L HA -0.100 4.239 4.340 -0.002 0.000 0.211 127 L C 1.585 178.424 176.870 -0.051 0.000 1.089 127 L CA 1.461 56.255 54.840 -0.077 0.000 0.757 127 L CB -0.115 41.922 42.059 -0.037 0.000 0.899 127 L HN 0.269 nan 8.230 nan 0.000 0.434 128 L N -1.103 120.096 121.223 -0.040 0.000 2.688 128 L HA 0.170 4.509 4.340 -0.002 0.000 0.234 128 L C 0.206 177.058 176.870 -0.031 0.000 1.192 128 L CA -0.119 54.704 54.840 -0.028 0.000 0.984 128 L CB -0.227 41.820 42.059 -0.019 0.000 1.232 128 L HN 0.275 nan 8.230 nan 0.000 0.465 129 E N 0.000 120.174 120.200 -0.044 0.000 0.000 129 E HA 0.000 4.349 4.350 -0.002 0.000 0.000 129 E CA 0.000 56.375 56.400 -0.041 0.000 0.000 129 E CB 0.000 29.675 29.700 -0.041 0.000 0.000 129 E HN 0.000 nan 8.360 nan 0.000 0.000