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 1b8z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKKELIDRV AKKAGAKKKD VKLILDTILE TITEALAKGE KVQIVGFGSF DATA SEQUENCE EVXXXXXXXX XXXXXXXXXX XXXXXVPKFK PGKALKEKVK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 N N 3.105 121.805 118.700 0.000 0.000 2.530 2 N HA 0.413 5.153 4.740 -0.000 0.000 0.283 2 N C 0.086 175.593 175.510 -0.005 0.000 1.238 2 N CA -0.691 52.358 53.050 -0.002 0.000 0.971 2 N CB 0.643 39.129 38.487 -0.002 0.000 1.195 2 N HN 0.792 nan 8.380 nan 0.000 0.583 3 K N -0.123 120.273 120.400 -0.007 0.000 2.103 3 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 3 K C 1.590 178.184 176.600 -0.011 0.000 1.048 3 K CA 1.377 57.657 56.287 -0.011 0.000 0.930 3 K CB -0.087 32.405 32.500 -0.014 0.000 0.716 3 K HN 0.599 nan 8.250 nan 0.000 0.444 4 K N 0.928 121.323 120.400 -0.009 0.000 2.057 4 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 4 K C 2.028 178.624 176.600 -0.007 0.000 1.049 4 K CA 1.853 58.135 56.287 -0.008 0.000 0.931 4 K CB -0.043 32.453 32.500 -0.006 0.000 0.714 4 K HN 0.233 nan 8.250 nan 0.000 0.440 5 E N 0.354 120.551 120.200 -0.005 0.000 2.106 5 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 5 E C 2.068 178.665 176.600 -0.005 0.000 0.984 5 E CA 0.731 57.128 56.400 -0.004 0.000 0.806 5 E CB -0.034 29.665 29.700 -0.002 0.000 0.750 5 E HN 0.263 nan 8.360 nan 0.000 0.458 6 L N 1.113 122.332 121.223 -0.007 0.000 2.012 6 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 6 L C 2.081 178.944 176.870 -0.013 0.000 1.073 6 L CA 1.627 56.462 54.840 -0.009 0.000 0.748 6 L CB -0.378 41.673 42.059 -0.012 0.000 0.891 6 L HN 0.227 nan 8.230 nan 0.000 0.431 7 I N -0.325 120.237 120.570 -0.014 0.000 2.179 7 I HA -0.297 3.873 4.170 -0.000 0.000 0.242 7 I C 2.043 178.153 176.117 -0.012 0.000 1.088 7 I CA 1.488 62.779 61.300 -0.015 0.000 1.357 7 I CB -0.533 37.459 38.000 -0.015 0.000 1.051 7 I HN 0.297 nan 8.210 nan 0.000 0.409 8 D N 0.553 120.947 120.400 -0.009 0.000 2.144 8 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 8 D C 2.363 178.660 176.300 -0.006 0.000 0.984 8 D CA 1.130 55.126 54.000 -0.007 0.000 0.834 8 D CB -0.182 40.615 40.800 -0.005 0.000 0.955 8 D HN 0.280 nan 8.370 nan 0.000 0.465 9 R N 0.196 120.693 120.500 -0.006 0.000 2.075 9 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 9 R C 2.386 178.683 176.300 -0.006 0.000 1.126 9 R CA 0.638 56.735 56.100 -0.004 0.000 0.963 9 R CB -0.384 29.915 30.300 -0.002 0.000 0.858 9 R HN 0.083 nan 8.270 nan 0.000 0.435 10 V N 1.125 121.032 119.914 -0.010 0.000 2.358 10 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 10 V C 2.450 178.537 176.094 -0.012 0.000 1.047 10 V CA 1.906 64.198 62.300 -0.013 0.000 1.035 10 V CB -0.667 31.144 31.823 -0.020 0.000 0.658 10 V HN 0.394 nan 8.190 nan 0.000 0.452 11 A N -0.256 122.557 122.820 -0.011 0.000 1.933 11 A HA -0.272 4.047 4.320 -0.000 0.000 0.218 11 A C 2.364 179.943 177.584 -0.007 0.000 1.175 11 A CA 2.230 54.261 52.037 -0.010 0.000 0.628 11 A CB -0.455 18.540 19.000 -0.009 0.000 0.814 11 A HN 0.524 nan 8.150 nan 0.000 0.444 12 K N -0.079 120.318 120.400 -0.006 0.000 2.025 12 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 12 K C 1.974 178.571 176.600 -0.004 0.000 1.049 12 K CA 1.552 57.836 56.287 -0.004 0.000 0.933 12 K CB -0.183 32.315 32.500 -0.003 0.000 0.714 12 K HN 0.457 nan 8.250 nan 0.000 0.438 13 K N -0.046 120.352 120.400 -0.004 0.000 2.057 13 K HA -0.084 4.236 4.320 -0.000 0.000 0.207 13 K C 1.964 178.562 176.600 -0.004 0.000 1.049 13 K CA 1.341 57.626 56.287 -0.003 0.000 0.931 13 K CB -0.066 32.432 32.500 -0.003 0.000 0.714 13 K HN 0.163 nan 8.250 nan 0.000 0.440 14 A N 0.487 123.303 122.820 -0.006 0.000 2.208 14 A HA 0.188 4.508 4.320 -0.000 0.000 0.209 14 A C 1.303 178.884 177.584 -0.006 0.000 1.161 14 A CA 0.684 52.717 52.037 -0.007 0.000 0.782 14 A CB -0.296 18.698 19.000 -0.010 0.000 0.816 14 A HN 0.399 nan 8.150 nan 0.000 0.477 15 G N -1.392 107.405 108.800 -0.005 0.000 2.246 15 G HA2 0.122 4.082 3.960 -0.000 0.000 0.273 15 G HA3 0.122 4.082 3.960 -0.000 0.000 0.273 15 G C 0.229 175.126 174.900 -0.006 0.000 1.055 15 G CA 0.559 45.656 45.100 -0.005 0.000 0.851 15 G HN 1.561 nan 8.290 nan 0.000 0.500 16 A N -0.619 122.197 122.820 -0.007 0.000 2.330 16 A HA 0.837 5.157 4.320 -0.000 0.000 0.329 16 A C 0.405 177.985 177.584 -0.008 0.000 1.135 16 A CA -0.644 51.389 52.037 -0.008 0.000 0.817 16 A CB 0.992 19.986 19.000 -0.010 0.000 1.269 16 A HN 0.373 nan 8.150 nan 0.000 0.469 17 K N 0.927 121.322 120.400 -0.008 0.000 2.350 17 K HA 0.100 4.420 4.320 -0.000 0.000 0.279 17 K C 0.526 177.121 176.600 -0.009 0.000 1.027 17 K CA -0.116 56.166 56.287 -0.008 0.000 0.969 17 K CB 0.916 33.412 32.500 -0.007 0.000 0.954 17 K HN 0.651 nan 8.250 nan 0.000 0.474 18 K N 2.355 122.750 120.400 -0.009 0.000 2.103 18 K HA -0.245 4.075 4.320 -0.000 0.000 0.207 18 K C 1.804 178.398 176.600 -0.011 0.000 1.048 18 K CA 1.922 58.203 56.287 -0.010 0.000 0.930 18 K CB -0.027 32.468 32.500 -0.009 0.000 0.716 18 K HN 0.523 nan 8.250 nan 0.000 0.444 19 K N 0.622 121.016 120.400 -0.010 0.000 2.147 19 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 19 K C 1.187 177.779 176.600 -0.012 0.000 1.049 19 K CA 1.795 58.075 56.287 -0.011 0.000 0.936 19 K CB 0.015 32.510 32.500 -0.009 0.000 0.722 19 K HN -0.028 nan 8.250 nan 0.000 0.446 20 D N 1.111 121.504 120.400 -0.012 0.000 2.123 20 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 20 D C 2.132 178.423 176.300 -0.016 0.000 0.976 20 D CA 1.009 55.001 54.000 -0.013 0.000 0.831 20 D CB -0.085 40.708 40.800 -0.012 0.000 0.974 20 D HN 0.078 nan 8.370 nan 0.000 0.469 21 V N 1.203 121.107 119.914 -0.016 0.000 2.343 21 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 21 V C 2.469 178.550 176.094 -0.022 0.000 1.051 21 V CA 1.467 63.755 62.300 -0.020 0.000 1.036 21 V CB -0.383 31.429 31.823 -0.018 0.000 0.654 21 V HN 0.150 nan 8.190 nan 0.000 0.451 22 K N -0.198 120.191 120.400 -0.019 0.000 2.097 22 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 22 K C 2.156 178.742 176.600 -0.022 0.000 1.049 22 K CA 1.544 57.818 56.287 -0.021 0.000 0.933 22 K CB -0.192 32.298 32.500 -0.017 0.000 0.717 22 K HN 0.357 nan 8.250 nan 0.000 0.442 23 L N 1.312 122.523 121.223 -0.020 0.000 2.017 23 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 23 L C 1.913 178.768 176.870 -0.024 0.000 1.073 23 L CA 1.578 56.406 54.840 -0.020 0.000 0.745 23 L CB -0.221 41.828 42.059 -0.017 0.000 0.894 23 L HN 0.208 nan 8.230 nan 0.000 0.432 24 I N -1.198 119.357 120.570 -0.025 0.000 2.353 24 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 24 I C 2.292 178.387 176.117 -0.037 0.000 1.119 24 I CA 0.873 62.156 61.300 -0.029 0.000 1.417 24 I CB -0.243 37.740 38.000 -0.027 0.000 1.078 24 I HN 0.345 nan 8.210 nan 0.000 0.421 25 L N 0.805 122.005 121.223 -0.038 0.000 2.017 25 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 25 L C 1.898 178.739 176.870 -0.049 0.000 1.073 25 L CA 2.063 56.875 54.840 -0.047 0.000 0.745 25 L CB -0.784 41.250 42.059 -0.042 0.000 0.894 25 L HN 0.160 nan 8.230 nan 0.000 0.432 26 D N -1.054 119.322 120.400 -0.040 0.000 2.144 26 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 26 D C 2.070 178.345 176.300 -0.043 0.000 0.984 26 D CA 1.753 55.729 54.000 -0.040 0.000 0.834 26 D CB -0.186 40.596 40.800 -0.031 0.000 0.955 26 D HN 0.398 nan 8.370 nan 0.000 0.465 27 T N 0.714 115.244 114.554 -0.039 0.000 2.821 27 T HA -0.023 4.327 4.350 -0.000 0.000 0.267 27 T C 2.212 176.884 174.700 -0.047 0.000 1.046 27 T CA 0.390 62.468 62.100 -0.038 0.000 1.139 27 T CB -0.059 68.791 68.868 -0.030 0.000 0.871 27 T HN 0.150 nan 8.240 nan 0.000 0.454 28 I N 0.891 121.428 120.570 -0.055 0.000 2.179 28 I HA -0.148 4.022 4.170 -0.000 0.000 0.242 28 I C 2.215 178.275 176.117 -0.095 0.000 1.088 28 I CA 1.282 62.539 61.300 -0.071 0.000 1.357 28 I CB -0.406 37.548 38.000 -0.077 0.000 1.051 28 I HN 0.193 nan 8.210 nan 0.000 0.409 29 L N 0.137 121.302 121.223 -0.096 0.000 2.083 29 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 29 L C 2.562 179.372 176.870 -0.099 0.000 1.083 29 L CA 1.407 56.177 54.840 -0.116 0.000 0.752 29 L CB -0.621 41.382 42.059 -0.093 0.000 0.899 29 L HN 0.310 nan 8.230 nan 0.000 0.433 30 E N -0.178 119.980 120.200 -0.070 0.000 2.072 30 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 30 E C 2.006 178.573 176.600 -0.056 0.000 0.985 30 E CA 1.653 58.020 56.400 -0.055 0.000 0.801 30 E CB 0.146 29.822 29.700 -0.040 0.000 0.750 30 E HN 0.386 nan 8.360 nan 0.000 0.452 31 T N 1.063 115.582 114.554 -0.058 0.000 2.777 31 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 31 T C 1.875 176.538 174.700 -0.061 0.000 1.040 31 T CA 1.164 63.234 62.100 -0.049 0.000 1.141 31 T CB -0.144 68.700 68.868 -0.041 0.000 0.868 31 T HN 0.173 nan 8.240 nan 0.000 0.444 32 I N 1.141 121.649 120.570 -0.103 0.000 2.226 32 I HA -0.179 3.990 4.170 -0.000 0.000 0.245 32 I C 2.713 178.761 176.117 -0.114 0.000 1.100 32 I CA 1.129 62.342 61.300 -0.146 0.000 1.374 32 I CB -0.669 37.139 38.000 -0.320 0.000 1.057 32 I HN 0.241 nan 8.210 nan 0.000 0.413 33 T N 0.118 114.609 114.554 -0.105 0.000 2.746 33 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 33 T C 1.756 176.435 174.700 -0.035 0.000 1.039 33 T CA 1.398 63.459 62.100 -0.065 0.000 1.142 33 T CB -0.240 68.593 68.868 -0.058 0.000 0.866 33 T HN 0.405 nan 8.240 nan 0.000 0.444 34 E N 0.897 121.078 120.200 -0.033 0.000 2.077 34 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 34 E C 2.571 179.166 176.600 -0.008 0.000 0.989 34 E CA 0.929 57.319 56.400 -0.018 0.000 0.800 34 E CB -0.211 29.479 29.700 -0.018 0.000 0.746 34 E HN 0.469 nan 8.360 nan 0.000 0.452 35 A N 1.246 124.060 122.820 -0.009 0.000 1.877 35 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 35 A C 2.192 179.787 177.584 0.018 0.000 1.186 35 A CA 1.123 53.164 52.037 0.007 0.000 0.620 35 A CB -0.683 18.324 19.000 0.012 0.000 0.822 35 A HN 0.141 nan 8.150 nan 0.000 0.443 36 L N -0.860 120.373 121.223 0.018 0.000 2.131 36 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 36 L C 3.006 179.892 176.870 0.026 0.000 1.092 36 L CA 0.930 55.791 54.840 0.035 0.000 0.759 36 L CB -0.525 41.559 42.059 0.041 0.000 0.903 36 L HN 0.452 nan 8.230 nan 0.000 0.435 37 A N -0.078 122.750 122.820 0.013 0.000 2.015 37 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 37 A C 2.131 179.723 177.584 0.012 0.000 1.163 37 A CA 1.264 53.307 52.037 0.011 0.000 0.646 37 A CB -0.215 18.787 19.000 0.003 0.000 0.806 37 A HN 0.329 nan 8.150 nan 0.000 0.448 38 K N -1.360 119.048 120.400 0.013 0.000 2.404 38 K HA 0.237 4.557 4.320 -0.000 0.000 0.194 38 K C 0.947 177.557 176.600 0.018 0.000 1.023 38 K CA 0.429 56.724 56.287 0.013 0.000 1.094 38 K CB 0.064 32.571 32.500 0.011 0.000 0.841 38 K HN 0.598 nan 8.250 nan 0.000 0.523 39 G N 2.349 111.163 108.800 0.023 0.000 2.148 39 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.254 39 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.254 39 G C -0.120 174.800 174.900 0.032 0.000 0.981 39 G CA 0.312 45.428 45.100 0.028 0.000 0.670 39 G HN 0.457 nan 8.290 nan 0.000 0.528 40 E N 0.016 120.237 120.200 0.035 0.000 2.349 40 E HA 0.550 4.900 4.350 -0.000 0.000 0.262 40 E C 0.433 177.068 176.600 0.058 0.000 1.088 40 E CA -0.688 55.735 56.400 0.039 0.000 0.899 40 E CB 0.510 30.230 29.700 0.033 0.000 1.044 40 E HN 0.269 nan 8.360 nan 0.000 0.420 41 K N 1.424 121.861 120.400 0.063 0.000 2.110 41 K HA 0.355 4.674 4.320 -0.000 0.000 0.263 41 K C -1.487 175.179 176.600 0.110 0.000 0.975 41 K CA -0.676 55.664 56.287 0.088 0.000 0.895 41 K CB 1.332 33.870 32.500 0.063 0.000 1.060 41 K HN 0.250 nan 8.250 nan 0.000 0.448 42 V N 4.226 124.247 119.914 0.179 0.000 2.325 42 V HA 0.195 4.315 4.120 -0.000 0.000 0.280 42 V C -0.755 175.489 176.094 0.250 0.000 1.016 42 V CA -0.682 61.741 62.300 0.204 0.000 0.818 42 V CB 1.030 32.983 31.823 0.216 0.000 1.019 42 V HN 0.771 nan 8.190 nan 0.000 0.434 43 Q N 4.527 124.424 119.800 0.162 0.000 2.347 43 Q HA 0.634 4.973 4.340 -0.000 0.000 0.262 43 Q C -1.084 175.005 176.000 0.148 0.000 0.980 43 Q CA -0.291 55.591 55.803 0.131 0.000 0.867 43 Q CB 1.411 30.190 28.738 0.068 0.000 1.242 43 Q HN 0.766 nan 8.270 nan 0.000 0.453 44 I N 4.383 125.073 120.570 0.201 0.000 2.359 44 I HA 0.216 4.386 4.170 -0.000 0.000 0.284 44 I C -0.150 176.073 176.117 0.176 0.000 1.018 44 I CA -1.007 60.415 61.300 0.204 0.000 1.173 44 I CB 1.611 39.788 38.000 0.295 0.000 1.326 44 I HN 0.403 nan 8.210 nan 0.000 0.462 45 V N 7.676 127.659 119.914 0.114 0.000 2.644 45 V HA 0.145 4.265 4.120 -0.000 0.000 0.305 45 V C 1.331 177.496 176.094 0.118 0.000 1.053 45 V CA 1.655 64.008 62.300 0.088 0.000 1.186 45 V CB 0.345 32.203 31.823 0.059 0.000 0.895 45 V HN 1.105 nan 8.190 nan 0.000 0.490 46 G N 4.333 113.194 108.800 0.101 0.000 2.159 46 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.256 46 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.256 46 G C 0.159 175.191 174.900 0.220 0.000 0.977 46 G CA 0.889 46.061 45.100 0.120 0.000 0.652 46 G HN 1.237 nan 8.290 nan 0.000 0.531 47 F N -0.081 119.902 119.950 0.055 0.000 1.901 47 F HA 0.529 5.056 4.527 -0.000 0.000 0.239 47 F C 1.219 177.080 175.800 0.101 0.000 1.133 47 F CA 2.009 60.075 58.000 0.110 0.000 1.271 47 F CB 0.649 39.741 39.000 0.154 0.000 1.652 47 F HN 0.909 nan 8.300 nan 0.000 0.543 48 G N 0.034 108.890 108.800 0.093 0.000 2.324 48 G HA2 0.409 4.369 3.960 -0.000 0.000 0.293 48 G HA3 0.409 4.369 3.960 -0.000 0.000 0.293 48 G C -1.814 172.996 174.900 -0.150 0.000 1.297 48 G CA -0.242 44.673 45.100 -0.307 0.000 0.853 48 G HN 0.695 nan 8.290 nan 0.000 0.535 49 S N -0.971 114.466 115.700 -0.438 0.000 2.513 49 S HA 0.835 5.305 4.470 -0.000 0.000 0.299 49 S C -1.209 173.254 174.600 -0.229 0.000 1.087 49 S CA -0.769 57.335 58.200 -0.160 0.000 1.012 49 S CB 1.860 64.996 63.200 -0.106 0.000 1.044 49 S HN 0.652 nan 8.310 nan 0.000 0.485 50 F N 1.656 121.707 119.950 0.168 0.000 2.436 50 F HA 0.616 5.143 4.527 0.000 0.000 0.340 50 F C 0.727 176.583 175.800 0.094 0.000 1.113 50 F CA -0.345 57.772 58.000 0.193 0.000 1.022 50 F CB 1.612 40.736 39.000 0.206 0.000 1.128 50 F HN 0.888 nan 8.300 nan 0.000 0.466 51 E N 0.972 121.306 120.200 0.224 0.000 2.458 51 E HA 0.790 5.140 4.350 -0.000 0.000 0.278 51 E C -1.961 174.708 176.600 0.115 0.000 1.004 51 E CA -0.969 55.510 56.400 0.131 0.000 0.823 51 E CB 2.243 31.980 29.700 0.062 0.000 1.396 51 E HN 0.288 nan 8.360 nan 0.000 0.463 77 P HA 0.465 nan 4.420 nan 0.000 0.276 77 P C -1.107 176.272 177.300 0.132 0.000 1.230 77 P CA 0.035 63.205 63.100 0.116 0.000 0.776 77 P CB 1.301 33.077 31.700 0.126 0.000 0.888 78 K N 2.420 122.912 120.400 0.153 0.000 2.469 78 K HA 0.570 4.890 4.320 -0.000 0.000 0.254 78 K C -1.931 174.767 176.600 0.163 0.000 0.939 78 K CA -0.836 55.529 56.287 0.129 0.000 0.812 78 K CB 1.539 34.074 32.500 0.058 0.000 1.301 78 K HN 0.287 nan 8.250 nan 0.000 0.433 79 F N 2.957 122.861 119.950 -0.077 0.000 2.493 79 F HA 0.437 4.964 4.527 -0.000 0.000 0.329 79 F C -1.089 174.574 175.800 -0.228 0.000 1.126 79 F CA -0.628 57.210 58.000 -0.271 0.000 0.937 79 F CB 1.483 40.262 39.000 -0.368 0.000 1.146 79 F HN 0.433 nan 8.300 nan 0.000 0.442 80 K N 8.873 128.724 120.400 -0.915 0.000 2.389 80 K HA 0.450 4.770 4.320 -0.000 0.000 0.261 80 K C -2.766 173.151 176.600 -1.138 0.000 1.014 80 K CA -2.287 53.550 56.287 -0.750 0.000 0.920 80 K CB 1.063 33.317 32.500 -0.409 0.000 1.149 80 K HN 0.308 nan 8.250 nan 0.000 0.444 81 P HA 0.043 nan 4.420 nan 0.000 0.268 81 P C 0.003 177.041 177.300 -0.436 0.000 1.205 81 P CA -0.066 62.596 63.100 -0.731 0.000 0.771 81 P CB 0.993 32.507 31.700 -0.310 0.000 0.858 82 G N 2.212 110.807 108.800 -0.342 0.000 2.562 82 G HA2 0.108 4.068 3.960 -0.000 0.000 0.275 82 G HA3 0.108 4.068 3.960 -0.000 0.000 0.275 82 G C 0.863 175.687 174.900 -0.127 0.000 1.196 82 G CA -0.607 44.380 45.100 -0.188 0.000 0.908 82 G HN 0.383 nan 8.290 nan 0.000 0.524 83 K N 0.528 120.877 120.400 -0.084 0.000 2.032 83 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 83 K C 2.872 179.448 176.600 -0.040 0.000 1.048 83 K CA 1.557 57.809 56.287 -0.058 0.000 0.927 83 K CB -0.254 32.221 32.500 -0.041 0.000 0.712 83 K HN 0.448 nan 8.250 nan 0.000 0.441 84 A N 1.628 124.434 122.820 -0.023 0.000 1.908 84 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 84 A C 2.158 179.742 177.584 0.001 0.000 1.181 84 A CA 1.413 53.451 52.037 0.001 0.000 0.627 84 A CB -0.595 18.422 19.000 0.028 0.000 0.818 84 A HN 0.262 nan 8.150 nan 0.000 0.445 85 L N -0.305 120.905 121.223 -0.021 0.000 2.027 85 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 85 L C 2.197 179.044 176.870 -0.038 0.000 1.074 85 L CA 2.361 57.180 54.840 -0.034 0.000 0.745 85 L CB -0.601 41.377 42.059 -0.136 0.000 0.898 85 L HN 0.348 nan 8.230 nan 0.000 0.433 86 K N -0.299 120.067 120.400 -0.057 0.000 2.063 86 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 86 K C 1.943 178.527 176.600 -0.025 0.000 1.048 86 K CA 2.052 58.312 56.287 -0.046 0.000 0.928 86 K CB -0.200 32.264 32.500 -0.059 0.000 0.713 86 K HN 0.495 nan 8.250 nan 0.000 0.442 87 E N 0.585 120.773 120.200 -0.020 0.000 2.106 87 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 87 E C 1.821 178.420 176.600 -0.001 0.000 0.984 87 E CA 1.026 57.420 56.400 -0.009 0.000 0.806 87 E CB 0.040 29.736 29.700 -0.006 0.000 0.750 87 E HN 0.217 nan 8.360 nan 0.000 0.458 88 K N 0.578 120.981 120.400 0.006 0.000 2.211 88 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 88 K C 2.079 178.687 176.600 0.013 0.000 1.050 88 K CA 1.293 57.589 56.287 0.015 0.000 0.945 88 K CB 0.212 32.730 32.500 0.030 0.000 0.732 88 K HN 0.140 nan 8.250 nan 0.000 0.451 89 V N -0.520 119.398 119.914 0.007 0.000 3.660 89 V HA 0.061 4.181 4.120 -0.000 0.000 0.276 89 V C 0.735 176.830 176.094 0.002 0.000 1.317 89 V CA -0.413 61.892 62.300 0.007 0.000 1.097 89 V CB -0.602 31.225 31.823 0.006 0.000 0.863 89 V HN 0.129 nan 8.190 nan 0.000 0.438 90 K N 0.000 120.399 120.400 -0.002 0.000 2.780 90 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 90 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 90 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543