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 2hgu_1_1 DATA FIRST_RESID 1 DATA SEQUENCE MRKQLEEARK LSPVELEKLV REKKRELMEL RFQASIGQLS QNHKIRDLKR DATA SEQUENCE QIARLLTVLN EKRRQNA 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 R N 0.054 120.551 120.500 -0.004 0.000 2.316 2 R HA -0.102 4.238 4.340 0.000 0.000 0.232 2 R C 1.953 178.251 176.300 -0.002 0.000 1.137 2 R CA 0.934 57.032 56.100 -0.003 0.000 1.012 2 R CB -0.097 30.201 30.300 -0.004 0.000 0.859 2 R HN 0.166 nan 8.270 nan 0.000 0.474 3 K N 0.655 121.054 120.400 -0.002 0.000 2.057 3 K HA -0.153 4.167 4.320 0.000 0.000 0.207 3 K C 1.899 178.499 176.600 -0.000 0.000 1.049 3 K CA 1.430 57.717 56.287 -0.001 0.000 0.931 3 K CB -0.048 32.452 32.500 -0.001 0.000 0.714 3 K HN 0.068 nan 8.250 nan 0.000 0.440 4 Q N 1.136 120.936 119.800 0.000 0.000 2.181 4 Q HA -0.083 4.257 4.340 0.000 0.000 0.205 4 Q C 2.124 178.124 176.000 0.001 0.000 0.980 4 Q CA 1.165 56.969 55.803 0.001 0.000 0.862 4 Q CB -0.430 28.309 28.738 0.002 0.000 0.905 4 Q HN 0.382 nan 8.270 nan 0.000 0.429 5 L N 0.319 121.542 121.223 0.000 0.000 1.990 5 L HA -0.291 4.049 4.340 0.000 0.000 0.213 5 L C 1.988 178.858 176.870 0.000 0.000 1.072 5 L CA 1.967 56.807 54.840 -0.000 0.000 0.755 5 L CB -0.401 41.658 42.059 -0.001 0.000 0.889 5 L HN 0.281 nan 8.230 nan 0.000 0.432 6 E N 0.047 120.247 120.200 0.000 0.000 2.021 6 E HA -0.297 4.053 4.350 0.000 0.000 0.200 6 E C 1.933 178.534 176.600 0.001 0.000 1.015 6 E CA 1.744 58.144 56.400 0.000 0.000 0.824 6 E CB -0.728 28.972 29.700 0.000 0.000 0.762 6 E HN 0.519 nan 8.360 nan 0.000 0.454 7 E N 1.353 121.554 120.200 0.001 0.000 2.136 7 E HA -0.207 4.143 4.350 0.000 0.000 0.202 7 E C 1.916 178.517 176.600 0.002 0.000 1.019 7 E CA 1.593 57.994 56.400 0.002 0.000 0.819 7 E CB -0.664 29.037 29.700 0.003 0.000 0.739 7 E HN 0.386 nan 8.360 nan 0.000 0.458 8 A N 1.455 124.276 122.820 0.002 0.000 1.837 8 A HA -0.292 4.028 4.320 0.000 0.000 0.216 8 A C 2.006 179.591 177.584 0.002 0.000 1.210 8 A CA 2.217 54.255 52.037 0.002 0.000 0.632 8 A CB -0.584 18.417 19.000 0.001 0.000 0.843 8 A HN 0.094 nan 8.150 nan 0.000 0.448 9 R N 0.120 120.621 120.500 0.001 0.000 2.224 9 R HA -0.255 4.085 4.340 0.000 0.000 0.251 9 R C 1.963 178.263 176.300 0.001 0.000 1.123 9 R CA 1.975 58.076 56.100 0.001 0.000 0.944 9 R CB -1.196 29.105 30.300 0.001 0.000 0.910 9 R HN 0.615 nan 8.270 nan 0.000 0.440 10 K N 1.041 121.441 120.400 0.001 0.000 1.990 10 K HA -0.156 4.164 4.320 0.000 0.000 0.225 10 K C 1.760 178.361 176.600 0.002 0.000 1.053 10 K CA 1.075 57.362 56.287 0.001 0.000 0.982 10 K CB -1.342 31.159 32.500 0.002 0.000 0.734 10 K HN 0.048 nan 8.250 nan 0.000 0.448 11 L N -0.044 121.181 121.223 0.002 0.000 2.356 11 L HA -0.094 4.246 4.340 0.000 0.000 0.241 11 L C 1.831 178.702 176.870 0.002 0.000 1.242 11 L CA 1.114 55.955 54.840 0.002 0.000 0.820 11 L CB -0.083 41.978 42.059 0.003 0.000 1.124 11 L HN 0.483 nan 8.230 nan 0.000 0.584 12 S N -2.285 113.417 115.700 0.002 0.000 6.667 12 S HA 0.188 4.658 4.470 0.000 0.000 0.084 12 S C -2.357 172.245 174.600 0.002 0.000 1.309 12 S CA 0.423 58.625 58.200 0.002 0.000 1.259 12 S CB -0.725 62.476 63.200 0.002 0.000 1.772 12 S HN 0.541 nan 8.310 nan 0.000 0.565 13 P HA 0.105 nan 4.420 nan 0.000 0.309 13 P C 1.131 178.433 177.300 0.003 0.000 1.423 13 P CA 0.350 63.451 63.100 0.003 0.000 0.814 13 P CB -0.419 31.283 31.700 0.002 0.000 1.900 14 V N 0.049 119.965 119.914 0.003 0.000 2.944 14 V HA -0.234 3.886 4.120 0.000 0.000 0.265 14 V C 2.273 178.369 176.094 0.004 0.000 1.125 14 V CA 1.862 64.164 62.300 0.004 0.000 1.145 14 V CB -1.339 30.486 31.823 0.003 0.000 0.725 14 V HN 0.306 nan 8.190 nan 0.000 0.510 15 E N -0.258 119.944 120.200 0.004 0.000 1.977 15 E HA -0.249 4.101 4.350 0.000 0.000 0.201 15 E C 2.069 178.672 176.600 0.004 0.000 0.976 15 E CA 1.483 57.885 56.400 0.004 0.000 0.868 15 E CB -0.492 29.210 29.700 0.003 0.000 0.816 15 E HN 0.452 nan 8.360 nan 0.000 0.522 16 L N 1.879 123.104 121.223 0.004 0.000 2.085 16 L HA -0.319 4.021 4.340 0.000 0.000 0.218 16 L C 1.838 178.710 176.870 0.004 0.000 1.080 16 L CA 2.005 56.847 54.840 0.004 0.000 0.776 16 L CB -0.542 41.519 42.059 0.003 0.000 0.891 16 L HN 0.218 nan 8.230 nan 0.000 0.437 17 E N 0.273 120.476 120.200 0.004 0.000 2.013 17 E HA -0.321 4.029 4.350 0.000 0.000 0.202 17 E C 2.068 178.672 176.600 0.006 0.000 1.018 17 E CA 2.068 58.471 56.400 0.005 0.000 0.834 17 E CB -0.435 29.267 29.700 0.005 0.000 0.770 17 E HN 0.748 nan 8.360 nan 0.000 0.459 18 K N 1.665 122.069 120.400 0.006 0.000 2.063 18 K HA -0.179 4.141 4.320 0.000 0.000 0.208 18 K C 2.376 178.981 176.600 0.008 0.000 1.048 18 K CA 1.541 57.832 56.287 0.007 0.000 0.928 18 K CB -0.477 32.027 32.500 0.007 0.000 0.713 18 K HN 0.170 nan 8.250 nan 0.000 0.442 19 L N 1.717 122.945 121.223 0.007 0.000 1.989 19 L HA -0.136 4.204 4.340 0.000 0.000 0.211 19 L C 2.265 179.140 176.870 0.008 0.000 1.071 19 L CA 2.028 56.872 54.840 0.008 0.000 0.749 19 L CB -1.160 40.903 42.059 0.006 0.000 0.890 19 L HN 0.281 nan 8.230 nan 0.000 0.431 20 V N 0.935 120.853 119.914 0.007 0.000 2.343 20 V HA -0.247 3.873 4.120 0.000 0.000 0.247 20 V C 3.027 179.126 176.094 0.009 0.000 1.051 20 V CA 1.486 63.790 62.300 0.007 0.000 1.036 20 V CB -0.442 31.384 31.823 0.005 0.000 0.654 20 V HN 0.537 nan 8.190 nan 0.000 0.451 21 R N 0.290 120.795 120.500 0.010 0.000 2.103 21 R HA -0.171 4.169 4.340 0.000 0.000 0.234 21 R C 2.095 178.404 176.300 0.016 0.000 1.132 21 R CA 2.093 58.200 56.100 0.012 0.000 0.925 21 R CB -1.341 28.967 30.300 0.012 0.000 0.842 21 R HN 0.550 nan 8.270 nan 0.000 0.430 22 E N 1.076 121.285 120.200 0.016 0.000 2.033 22 E HA -0.147 4.203 4.350 0.000 0.000 0.199 22 E C 1.969 178.581 176.600 0.021 0.000 1.011 22 E CA 1.457 57.869 56.400 0.019 0.000 0.815 22 E CB -0.252 29.458 29.700 0.016 0.000 0.755 22 E HN 0.285 nan 8.360 nan 0.000 0.451 23 K N 0.653 121.063 120.400 0.016 0.000 2.044 23 K HA -0.202 4.118 4.320 0.000 0.000 0.210 23 K C 2.141 178.750 176.600 0.015 0.000 1.049 23 K CA 1.470 57.766 56.287 0.015 0.000 0.927 23 K CB -0.243 32.264 32.500 0.011 0.000 0.713 23 K HN 0.061 nan 8.250 nan 0.000 0.443 24 K N 0.543 120.951 120.400 0.012 0.000 2.015 24 K HA -0.180 4.140 4.320 0.000 0.000 0.216 24 K C 2.208 178.817 176.600 0.016 0.000 1.052 24 K CA 1.342 57.634 56.287 0.007 0.000 0.937 24 K CB -0.175 32.329 32.500 0.007 0.000 0.719 24 K HN 0.131 nan 8.250 nan 0.000 0.446 25 R N 0.912 121.431 120.500 0.031 0.000 2.133 25 R HA -0.231 4.109 4.340 0.000 0.000 0.245 25 R C 2.286 178.627 176.300 0.068 0.000 1.137 25 R CA 1.719 57.854 56.100 0.058 0.000 0.947 25 R CB -0.663 29.671 30.300 0.056 0.000 0.865 25 R HN 0.488 nan 8.270 nan 0.000 0.437 26 E N 0.677 120.906 120.200 0.049 0.000 2.086 26 E HA -0.239 4.111 4.350 0.000 0.000 0.200 26 E C 2.050 178.670 176.600 0.034 0.000 1.012 26 E CA 1.519 57.949 56.400 0.049 0.000 0.812 26 E CB -0.082 29.637 29.700 0.031 0.000 0.743 26 E HN 0.148 nan 8.360 nan 0.000 0.453 27 L N 0.395 121.620 121.223 0.005 0.000 2.079 27 L HA -0.216 4.124 4.340 0.000 0.000 0.210 27 L C 2.606 179.418 176.870 -0.096 0.000 1.081 27 L CA 1.586 56.405 54.840 -0.035 0.000 0.752 27 L CB -0.399 41.637 42.059 -0.039 0.000 0.896 27 L HN 0.286 nan 8.230 nan 0.000 0.433 28 M N -1.199 118.356 119.600 -0.074 0.000 2.073 28 M HA -0.257 4.223 4.480 0.000 0.000 0.258 28 M C 2.239 178.333 176.300 -0.343 0.000 1.070 28 M CA 1.646 56.810 55.300 -0.227 0.000 1.103 28 M CB -0.594 32.085 32.600 0.132 0.000 1.321 28 M HN 0.216 nan 8.290 nan 0.000 0.405 29 E N 0.597 120.906 120.200 0.181 0.000 2.095 29 E HA -0.255 4.095 4.350 0.000 0.000 0.212 29 E C 2.071 178.740 176.600 0.116 0.000 1.044 29 E CA 1.435 58.052 56.400 0.361 0.000 0.857 29 E CB -0.941 28.869 29.700 0.183 0.000 0.764 29 E HN 0.472 nan 8.360 nan 0.000 0.462 30 L N 1.100 122.311 121.223 -0.020 0.000 1.965 30 L HA -0.280 4.060 4.340 0.000 0.000 0.226 30 L C 2.545 179.321 176.870 -0.156 0.000 1.083 30 L CA 2.122 56.922 54.840 -0.066 0.000 0.790 30 L CB -1.404 40.610 42.059 -0.074 0.000 0.898 30 L HN 0.259 nan 8.230 nan 0.000 0.439 31 R N -0.063 120.240 120.500 -0.329 0.000 2.159 31 R HA -0.251 4.089 4.340 0.000 0.000 0.252 31 R C 2.117 178.202 176.300 -0.359 0.000 1.144 31 R CA 1.915 57.765 56.100 -0.417 0.000 0.961 31 R CB -1.558 28.353 30.300 -0.648 0.000 0.877 31 R HN 0.321 nan 8.270 nan 0.000 0.444 32 F N 1.770 121.716 119.950 -0.006 0.000 2.171 32 F HA -0.119 4.408 4.527 -0.000 0.000 0.300 32 F C 2.657 178.452 175.800 -0.009 0.000 1.090 32 F CA 1.100 59.096 58.000 -0.006 0.000 1.293 32 F CB -0.980 38.017 39.000 -0.005 0.000 1.013 32 F HN -0.019 nan 8.300 nan 0.000 0.486 33 Q N 0.669 120.539 119.800 0.118 0.000 2.248 33 Q HA -0.058 4.282 4.340 0.000 0.000 0.208 33 Q C 1.236 177.249 176.000 0.022 0.000 0.984 33 Q CA 0.977 56.815 55.803 0.058 0.000 0.875 33 Q CB -0.668 28.085 28.738 0.024 0.000 0.910 33 Q HN 0.342 nan 8.270 nan 0.000 0.433 34 A N 0.659 123.476 122.820 -0.004 0.000 3.093 34 A HA 0.199 4.519 4.320 0.000 0.000 0.287 34 A C 0.365 177.955 177.584 0.009 0.000 1.952 34 A CA 0.860 52.889 52.037 -0.013 0.000 1.421 34 A CB -0.978 18.000 19.000 -0.036 0.000 0.943 34 A HN 0.475 nan 8.150 nan 0.000 0.599 35 S N -0.386 115.320 115.700 0.009 0.000 4.690 35 S HA -0.082 4.388 4.470 0.000 0.000 0.041 35 S C 0.233 174.841 174.600 0.012 0.000 0.865 35 S CA 0.202 58.409 58.200 0.013 0.000 0.908 35 S CB -2.080 61.134 63.200 0.023 0.000 0.345 35 S HN 0.836 nan 8.310 nan 0.000 0.803 36 I N 1.171 121.747 120.570 0.011 0.000 5.332 36 I HA 0.676 4.846 4.170 0.000 0.000 0.185 36 I C 2.189 178.305 176.117 -0.001 0.000 0.648 36 I CA 0.105 61.410 61.300 0.009 0.000 2.628 36 I CB -0.121 37.890 38.000 0.017 0.000 1.382 36 I HN 0.168 nan 8.210 nan 0.000 0.502 37 G N -0.573 108.225 108.800 -0.004 0.000 2.628 37 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 37 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 37 G C 0.881 175.766 174.900 -0.024 0.000 1.240 37 G CA 1.866 46.958 45.100 -0.013 0.000 0.792 37 G HN 0.786 nan 8.290 nan 0.000 0.593 38 Q N -1.476 118.304 119.800 -0.034 0.000 2.858 38 Q HA -0.326 4.014 4.340 0.000 0.000 0.191 38 Q C 2.113 178.067 176.000 -0.077 0.000 2.796 38 Q CA 1.700 57.473 55.803 -0.049 0.000 0.359 38 Q CB -1.725 26.994 28.738 -0.032 0.000 0.330 38 Q HN 0.493 nan 8.270 nan 0.000 0.511 39 L N 0.975 122.160 121.223 -0.062 0.000 1.952 39 L HA -0.259 4.081 4.340 0.000 0.000 0.236 39 L C 2.427 179.215 176.870 -0.137 0.000 1.092 39 L CA 2.355 57.154 54.840 -0.069 0.000 0.817 39 L CB -1.337 40.700 42.059 -0.038 0.000 0.907 39 L HN 0.478 nan 8.230 nan 0.000 0.438 40 S N -1.196 114.428 115.700 -0.126 0.000 2.507 40 S HA -0.144 4.326 4.470 0.000 0.000 0.235 40 S C 1.809 176.195 174.600 -0.357 0.000 0.988 40 S CA 0.901 58.980 58.200 -0.203 0.000 0.944 40 S CB -0.345 62.825 63.200 -0.051 0.000 0.762 40 S HN 0.473 nan 8.310 nan 0.000 0.526 41 Q N 1.524 121.184 119.800 -0.232 0.000 2.050 41 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 41 Q C 1.816 177.668 176.000 -0.248 0.000 0.980 41 Q CA 1.424 57.119 55.803 -0.181 0.000 0.840 41 Q CB -0.332 28.348 28.738 -0.097 0.000 0.898 41 Q HN 0.579 nan 8.270 nan 0.000 0.424 42 N N 0.331 118.864 118.700 -0.278 0.000 2.212 42 N HA -0.288 4.452 4.740 0.000 0.000 0.181 42 N C 1.481 176.932 175.510 -0.098 0.000 0.861 42 N CA 2.190 55.122 53.050 -0.198 0.000 0.898 42 N CB -1.084 37.294 38.487 -0.183 0.000 1.038 42 N HN 0.471 nan 8.380 nan 0.000 0.875 43 H N 0.746 119.812 119.070 -0.006 0.000 2.254 43 H HA -0.067 4.489 4.556 0.000 0.000 0.294 43 H C 2.130 177.453 175.328 -0.008 0.000 1.071 43 H CA 1.613 57.657 56.048 -0.006 0.000 1.228 43 H CB -0.892 28.868 29.762 -0.004 0.000 1.358 43 H HN 0.137 nan 8.280 nan 0.000 0.495 44 K N 1.026 121.480 120.400 0.090 0.000 2.117 44 K HA -0.206 4.114 4.320 0.000 0.000 0.215 44 K C 2.321 178.932 176.600 0.017 0.000 1.053 44 K CA 1.826 58.136 56.287 0.039 0.000 0.935 44 K CB -0.793 31.709 32.500 0.003 0.000 0.719 44 K HN 0.473 nan 8.250 nan 0.000 0.460 45 I N -1.329 119.239 120.570 -0.005 0.000 2.141 45 I HA -0.154 4.016 4.170 0.000 0.000 0.236 45 I C 2.314 178.431 176.117 0.001 0.000 1.071 45 I CA 1.460 62.751 61.300 -0.015 0.000 1.345 45 I CB -0.677 37.301 38.000 -0.036 0.000 1.066 45 I HN 0.070 nan 8.210 nan 0.000 0.406 46 R N 0.650 121.160 120.500 0.017 0.000 2.094 46 R HA -0.220 4.120 4.340 0.000 0.000 0.239 46 R C 1.959 178.271 176.300 0.020 0.000 1.137 46 R CA 2.616 58.728 56.100 0.019 0.000 0.943 46 R CB -0.556 29.766 30.300 0.035 0.000 0.850 46 R HN 0.547 nan 8.270 nan 0.000 0.433 47 D N 0.557 120.978 120.400 0.036 0.000 2.077 47 D HA -0.179 4.461 4.640 0.000 0.000 0.193 47 D C 1.926 178.236 176.300 0.017 0.000 0.989 47 D CA 0.974 54.991 54.000 0.028 0.000 0.831 47 D CB -0.506 40.320 40.800 0.043 0.000 0.979 47 D HN 0.083 nan 8.370 nan 0.000 0.449 48 L N 0.953 122.187 121.223 0.018 0.000 2.054 48 L HA -0.258 4.082 4.340 0.000 0.000 0.220 48 L C 2.119 178.990 176.870 0.002 0.000 1.081 48 L CA 1.769 56.614 54.840 0.009 0.000 0.780 48 L CB -0.592 41.470 42.059 0.005 0.000 0.893 48 L HN 0.024 nan 8.230 nan 0.000 0.438 49 K N -0.902 119.496 120.400 -0.003 0.000 1.977 49 K HA -0.197 4.123 4.320 0.000 0.000 0.218 49 K C 2.120 178.718 176.600 -0.002 0.000 1.051 49 K CA 1.628 57.911 56.287 -0.007 0.000 0.953 49 K CB -0.366 32.128 32.500 -0.010 0.000 0.727 49 K HN 0.302 nan 8.250 nan 0.000 0.445 50 R N 1.004 121.505 120.500 0.001 0.000 2.191 50 R HA -0.270 4.070 4.340 0.000 0.000 0.248 50 R C 2.460 178.761 176.300 0.001 0.000 1.127 50 R CA 2.281 58.382 56.100 0.001 0.000 0.943 50 R CB -0.741 29.561 30.300 0.003 0.000 0.891 50 R HN 0.462 nan 8.270 nan 0.000 0.439 51 Q N 0.131 119.933 119.800 0.003 0.000 2.077 51 Q HA -0.151 4.189 4.340 0.000 0.000 0.206 51 Q C 2.276 178.278 176.000 0.002 0.000 0.989 51 Q CA 1.760 57.565 55.803 0.003 0.000 0.853 51 Q CB -0.273 28.469 28.738 0.006 0.000 0.907 51 Q HN 0.460 nan 8.270 nan 0.000 0.418 52 I N 0.679 121.250 120.570 0.002 0.000 2.361 52 I HA -0.255 3.915 4.170 0.000 0.000 0.251 52 I C 2.450 178.567 176.117 0.000 0.000 1.133 52 I CA 0.771 62.072 61.300 0.001 0.000 1.413 52 I CB -0.702 37.298 38.000 -0.000 0.000 1.073 52 I HN 0.176 nan 8.210 nan 0.000 0.424 53 A N 1.653 124.473 122.820 -0.001 0.000 1.892 53 A HA -0.255 4.065 4.320 0.000 0.000 0.218 53 A C 2.406 179.990 177.584 -0.000 0.000 1.188 53 A CA 1.850 53.886 52.037 -0.001 0.000 0.631 53 A CB -0.630 18.369 19.000 -0.002 0.000 0.822 53 A HN 0.346 nan 8.150 nan 0.000 0.447 54 R N -0.904 119.596 120.500 0.000 0.000 2.127 54 R HA -0.187 4.153 4.340 0.000 0.000 0.228 54 R C 1.938 178.239 176.300 0.001 0.000 1.125 54 R CA 1.712 57.812 56.100 0.000 0.000 0.904 54 R CB -0.994 29.306 30.300 0.001 0.000 0.831 54 R HN 0.389 nan 8.270 nan 0.000 0.431 55 L N 0.572 121.796 121.223 0.002 0.000 2.058 55 L HA -0.300 4.040 4.340 0.000 0.000 0.226 55 L C 2.261 179.132 176.870 0.002 0.000 1.089 55 L CA 1.776 56.617 54.840 0.002 0.000 0.799 55 L CB -1.023 41.038 42.059 0.003 0.000 0.900 55 L HN 0.171 nan 8.230 nan 0.000 0.442 56 L N -1.179 120.045 121.223 0.001 0.000 1.943 56 L HA -0.204 4.136 4.340 0.000 0.000 0.215 56 L C 2.522 179.392 176.870 0.001 0.000 1.074 56 L CA 2.334 57.175 54.840 0.001 0.000 0.759 56 L CB -2.097 39.962 42.059 0.000 0.000 0.888 56 L HN 0.295 nan 8.230 nan 0.000 0.433 57 T N 0.225 114.780 114.554 0.000 0.000 2.653 57 T HA -0.273 4.077 4.350 0.000 0.000 0.267 57 T C 1.958 176.658 174.700 0.000 0.000 1.037 57 T CA 2.237 64.338 62.100 -0.000 0.000 1.159 57 T CB -0.830 68.037 68.868 -0.000 0.000 0.859 57 T HN 0.338 nan 8.240 nan 0.000 0.449 58 V N 1.654 121.569 119.914 0.001 0.000 2.214 58 V HA -0.151 3.969 4.120 0.000 0.000 0.245 58 V C 2.299 178.394 176.094 0.001 0.000 1.047 58 V CA 2.005 64.305 62.300 0.001 0.000 0.998 58 V CB -1.106 30.718 31.823 0.001 0.000 0.633 58 V HN 0.360 nan 8.190 nan 0.000 0.446 59 L N 1.960 123.184 121.223 0.001 0.000 2.064 59 L HA -0.279 4.061 4.340 0.000 0.000 0.216 59 L C 2.366 179.236 176.870 0.001 0.000 1.077 59 L CA 2.925 57.766 54.840 0.001 0.000 0.766 59 L CB -1.794 40.267 42.059 0.002 0.000 0.890 59 L HN 0.804 nan 8.230 nan 0.000 0.435 60 N N -0.426 118.275 118.700 0.001 0.000 2.025 60 N HA -0.281 4.459 4.740 0.000 0.000 0.194 60 N C 1.928 177.438 175.510 0.001 0.000 1.044 60 N CA 1.893 54.943 53.050 0.001 0.000 0.851 60 N CB -0.396 38.091 38.487 0.000 0.000 1.036 60 N HN 0.580 nan 8.380 nan 0.000 0.422 61 E N 0.061 120.261 120.200 0.000 0.000 2.055 61 E HA -0.372 3.978 4.350 0.000 0.000 0.209 61 E C 1.783 178.383 176.600 0.001 0.000 1.036 61 E CA 1.646 58.046 56.400 0.000 0.000 0.849 61 E CB -0.209 29.491 29.700 0.000 0.000 0.767 61 E HN 0.214 nan 8.360 nan 0.000 0.461 62 K N 0.417 120.817 120.400 0.001 0.000 1.977 62 K HA -0.136 4.184 4.320 0.000 0.000 0.218 62 K C 2.300 178.900 176.600 0.001 0.000 1.051 62 K CA 2.220 58.508 56.287 0.001 0.000 0.953 62 K CB -0.200 32.301 32.500 0.001 0.000 0.727 62 K HN 0.129 nan 8.250 nan 0.000 0.445 63 R N -0.313 120.188 120.500 0.001 0.000 2.148 63 R HA 0.040 4.380 4.340 0.000 0.000 0.223 63 R C 2.305 178.606 176.300 0.001 0.000 1.088 63 R CA 0.510 56.610 56.100 0.001 0.000 0.985 63 R CB -0.137 30.164 30.300 0.001 0.000 0.880 63 R HN 0.035 nan 8.270 nan 0.000 0.451 64 R N 1.255 121.756 120.500 0.001 0.000 2.075 64 R HA -0.108 4.232 4.340 0.000 0.000 0.232 64 R C 2.103 178.403 176.300 0.001 0.000 1.126 64 R CA 1.445 57.546 56.100 0.001 0.000 0.963 64 R CB -0.271 30.029 30.300 0.000 0.000 0.858 64 R HN 0.177 nan 8.270 nan 0.000 0.435 65 Q N 0.864 120.665 119.800 0.001 0.000 2.061 65 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 65 Q C 1.661 177.661 176.000 0.001 0.000 0.984 65 Q CA 2.318 58.121 55.803 0.000 0.000 0.846 65 Q CB -0.416 28.322 28.738 0.000 0.000 0.902 65 Q HN 0.386 nan 8.270 nan 0.000 0.421 66 N N -0.387 118.314 118.700 0.001 0.000 2.002 66 N HA -0.161 4.579 4.740 0.000 0.000 0.199 66 N C 0.124 175.634 175.510 0.001 0.000 1.060 66 N CA 1.917 54.968 53.050 0.001 0.000 0.867 66 N CB -0.528 37.959 38.487 0.001 0.000 1.069 66 N HN 0.345 nan 8.380 nan 0.000 0.430 67 A N 0.000 122.820 122.820 0.001 0.000 2.254 67 A HA 0.000 4.320 4.320 0.000 0.000 0.244 67 A CA 0.000 52.037 52.037 0.001 0.000 0.836 67 A CB 0.000 19.000 19.000 0.001 0.000 0.831 67 A HN 0.000 nan 8.150 nan 0.000 0.486