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 2e7s_1_Q DATA FIRST_RESID 31 DATA SEQUENCE LEEQLNKSLK TIASQKAAIE NYNQLKEDYN TLKRELSDRD DEVKRLREDI DATA SEQUENCE AKENELRTKA EEEADKLNKE VEDLTASLFD EANNLVADAR XEKYAIEILN DATA SEQUENCE KRLTEQLREK D 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 31 L HA 0.000 nan 4.340 nan 0.000 0.249 31 L C 0.000 176.870 176.870 -0.001 0.000 1.165 31 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 31 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 32 E N 0.313 120.513 120.200 -0.000 0.000 2.333 32 E HA -0.221 4.132 4.350 0.006 0.000 0.198 32 E C 1.049 177.648 176.600 -0.000 0.000 1.007 32 E CA 1.573 57.973 56.400 -0.000 0.000 0.845 32 E CB -0.373 29.326 29.700 -0.000 0.000 0.766 32 E HN 0.695 nan 8.360 nan 0.000 0.507 33 E N 0.348 120.547 120.200 -0.000 0.000 2.333 33 E HA -0.208 4.146 4.350 0.006 0.000 0.198 33 E C 1.890 178.490 176.600 -0.000 0.000 1.007 33 E CA 0.984 57.384 56.400 -0.000 0.000 0.845 33 E CB 0.034 29.734 29.700 -0.000 0.000 0.766 33 E HN 0.235 nan 8.360 nan 0.000 0.507 34 Q N 0.800 120.600 119.800 -0.001 0.000 2.134 34 Q HA -0.075 4.269 4.340 0.006 0.000 0.195 34 Q C 2.013 178.013 176.000 -0.001 0.000 0.958 34 Q CA 0.658 56.460 55.803 -0.001 0.000 0.840 34 Q CB -0.282 28.455 28.738 -0.001 0.000 0.918 34 Q HN 0.264 nan 8.270 nan 0.000 0.467 35 L N 1.081 122.304 121.223 -0.001 0.000 2.043 35 L HA -0.225 4.119 4.340 0.006 0.000 0.212 35 L C 1.587 178.457 176.870 -0.001 0.000 1.075 35 L CA 2.056 56.896 54.840 -0.001 0.000 0.752 35 L CB -0.803 41.256 42.059 -0.001 0.000 0.891 35 L HN 0.283 nan 8.230 nan 0.000 0.432 36 N N -0.129 118.571 118.700 -0.000 0.000 2.166 36 N HA -0.235 4.509 4.740 0.006 0.000 0.186 36 N C 1.838 177.348 175.510 -0.000 0.000 1.019 36 N CA 1.518 54.568 53.050 -0.000 0.000 0.856 36 N CB -0.258 38.229 38.487 0.000 0.000 0.993 36 N HN 0.506 nan 8.380 nan 0.000 0.426 37 K N 0.943 121.343 120.400 -0.000 0.000 2.148 37 K HA 0.018 4.341 4.320 0.006 0.000 0.204 37 K C 1.930 178.530 176.600 -0.001 0.000 1.050 37 K CA 0.919 57.206 56.287 -0.001 0.000 0.942 37 K CB 0.175 32.674 32.500 -0.001 0.000 0.724 37 K HN -0.031 nan 8.250 nan 0.000 0.446 38 S N 1.441 117.140 115.700 -0.001 0.000 2.338 38 S HA -0.136 4.338 4.470 0.006 0.000 0.218 38 S C 1.725 176.325 174.600 -0.001 0.000 1.032 38 S CA 1.057 59.256 58.200 -0.002 0.000 0.999 38 S CB -0.421 62.778 63.200 -0.002 0.000 0.905 38 S HN 0.313 nan 8.310 nan 0.000 0.439 39 L N 2.076 123.299 121.223 -0.001 0.000 2.151 39 L HA -0.219 4.125 4.340 0.006 0.000 0.215 39 L C 1.794 178.664 176.870 0.000 0.000 1.084 39 L CA 1.785 56.624 54.840 -0.000 0.000 0.764 39 L CB -0.472 41.587 42.059 0.000 0.000 0.891 39 L HN 0.190 nan 8.230 nan 0.000 0.435 40 K N -1.599 118.801 120.400 0.000 0.000 1.980 40 K HA -0.081 4.242 4.320 0.006 0.000 0.208 40 K C 1.902 178.502 176.600 0.000 0.000 1.043 40 K CA 1.803 58.090 56.287 0.001 0.000 0.938 40 K CB -0.696 31.804 32.500 0.001 0.000 0.724 40 K HN 0.295 nan 8.250 nan 0.000 0.438 41 T N 2.427 116.980 114.554 -0.000 0.000 2.624 41 T HA -0.175 4.178 4.350 0.006 0.000 0.268 41 T C 1.911 176.610 174.700 -0.002 0.000 1.041 41 T CA 1.593 63.692 62.100 -0.001 0.000 1.159 41 T CB -0.268 68.599 68.868 -0.002 0.000 0.863 41 T HN 0.049 nan 8.240 nan 0.000 0.434 42 I N 2.010 122.579 120.570 -0.002 0.000 2.127 42 I HA -0.127 4.047 4.170 0.006 0.000 0.241 42 I C 3.022 179.138 176.117 -0.001 0.000 1.075 42 I CA 1.283 62.581 61.300 -0.002 0.000 1.334 42 I CB -1.950 36.048 38.000 -0.002 0.000 1.040 42 I HN 0.215 nan 8.210 nan 0.000 0.405 43 A N 0.461 123.282 122.820 0.001 0.000 1.986 43 A HA -0.205 4.119 4.320 0.006 0.000 0.220 43 A C 2.593 180.179 177.584 0.003 0.000 1.171 43 A CA 2.327 54.365 52.037 0.002 0.000 0.640 43 A CB -0.738 18.264 19.000 0.003 0.000 0.811 43 A HN 0.485 nan 8.150 nan 0.000 0.451 44 S N -0.463 115.238 115.700 0.003 0.000 2.335 44 S HA -0.156 4.318 4.470 0.006 0.000 0.217 44 S C 2.006 176.608 174.600 0.003 0.000 1.032 44 S CA 1.234 59.436 58.200 0.004 0.000 0.985 44 S CB -0.439 62.763 63.200 0.003 0.000 0.896 44 S HN 0.715 nan 8.310 nan 0.000 0.445 45 Q N 0.880 120.680 119.800 -0.000 0.000 2.268 45 Q HA -0.248 4.096 4.340 0.006 0.000 0.210 45 Q C 2.025 178.023 176.000 -0.002 0.000 0.988 45 Q CA 1.606 57.406 55.803 -0.004 0.000 0.883 45 Q CB -0.268 28.465 28.738 -0.008 0.000 0.911 45 Q HN 0.397 nan 8.270 nan 0.000 0.430 46 K N 0.781 121.182 120.400 0.001 0.000 2.005 46 K HA -0.016 4.308 4.320 0.006 0.000 0.206 46 K C 1.923 178.529 176.600 0.011 0.000 1.044 46 K CA 1.475 57.765 56.287 0.004 0.000 0.942 46 K CB -0.612 31.890 32.500 0.004 0.000 0.727 46 K HN 0.043 nan 8.250 nan 0.000 0.439 47 A N 1.169 123.997 122.820 0.012 0.000 1.902 47 A HA 0.017 4.341 4.320 0.006 0.000 0.217 47 A C 2.477 180.076 177.584 0.025 0.000 1.181 47 A CA 2.095 54.142 52.037 0.017 0.000 0.623 47 A CB -1.311 17.698 19.000 0.014 0.000 0.818 47 A HN 0.532 nan 8.150 nan 0.000 0.443 48 A N -0.585 122.248 122.820 0.021 0.000 2.084 48 A HA -0.110 4.213 4.320 0.006 0.000 0.221 48 A C 1.963 179.573 177.584 0.043 0.000 1.161 48 A CA 1.750 53.805 52.037 0.029 0.000 0.653 48 A CB -0.518 18.491 19.000 0.016 0.000 0.802 48 A HN 0.548 nan 8.150 nan 0.000 0.457 49 I N -1.930 118.660 120.570 0.033 0.000 3.708 49 I HA -0.027 4.146 4.170 0.006 0.000 0.302 49 I C 2.255 178.413 176.117 0.067 0.000 1.255 49 I CA 0.599 61.925 61.300 0.042 0.000 1.362 49 I CB -0.115 37.886 38.000 0.001 0.000 1.100 49 I HN 0.468 nan 8.210 nan 0.000 0.434 50 E N 1.874 122.103 120.200 0.047 0.000 2.110 50 E HA -0.244 4.110 4.350 0.006 0.000 0.193 50 E C 1.468 178.102 176.600 0.056 0.000 0.988 50 E CA 1.451 57.877 56.400 0.044 0.000 0.804 50 E CB 0.125 29.842 29.700 0.029 0.000 0.745 50 E HN 0.434 nan 8.360 nan 0.000 0.458 51 N N -0.285 118.452 118.700 0.062 0.000 2.331 51 N HA -0.134 4.610 4.740 0.006 0.000 0.180 51 N C 1.432 176.986 175.510 0.073 0.000 1.019 51 N CA 0.775 53.858 53.050 0.056 0.000 0.881 51 N CB -0.475 38.040 38.487 0.046 0.000 0.972 51 N HN 0.334 nan 8.380 nan 0.000 0.435 52 Y N 1.860 122.153 120.300 -0.013 0.000 2.184 52 Y HA -0.022 4.529 4.550 0.002 0.000 0.290 52 Y C 1.936 177.823 175.900 -0.023 0.000 1.129 52 Y CA 1.283 59.369 58.100 -0.023 0.000 1.144 52 Y CB -0.099 38.343 38.460 -0.030 0.000 0.995 52 Y HN 0.020 nan 8.280 nan 0.000 0.513 53 N N 0.592 119.416 118.700 0.207 0.000 2.069 53 N HA -0.252 4.492 4.740 0.006 0.000 0.191 53 N C 1.807 177.337 175.510 0.032 0.000 1.031 53 N CA 1.990 55.112 53.050 0.120 0.000 0.852 53 N CB -0.621 37.925 38.487 0.098 0.000 1.018 53 N HN 0.677 nan 8.380 nan 0.000 0.423 54 Q N 0.458 120.272 119.800 0.024 0.000 2.135 54 Q HA -0.114 4.230 4.340 0.006 0.000 0.204 54 Q C 2.054 178.044 176.000 -0.017 0.000 0.981 54 Q CA 1.267 57.075 55.803 0.007 0.000 0.856 54 Q CB -0.459 28.285 28.738 0.010 0.000 0.902 54 Q HN 0.248 nan 8.270 nan 0.000 0.425 55 L N 0.763 121.951 121.223 -0.058 0.000 2.034 55 L HA 0.010 4.353 4.340 0.006 0.000 0.203 55 L C 2.290 179.102 176.870 -0.096 0.000 1.074 55 L CA 1.982 56.769 54.840 -0.088 0.000 0.748 55 L CB -0.461 41.506 42.059 -0.153 0.000 0.905 55 L HN 0.159 nan 8.230 nan 0.000 0.439 56 K N -0.632 119.633 120.400 -0.225 0.000 2.520 56 K HA -0.226 4.098 4.320 0.006 0.000 0.197 56 K C 1.876 178.476 176.600 -0.000 0.000 1.043 56 K CA 1.143 57.306 56.287 -0.206 0.000 0.944 56 K CB -0.002 32.306 32.500 -0.319 0.000 0.770 56 K HN 0.435 nan 8.250 nan 0.000 0.480 57 E N 0.907 121.114 120.200 0.012 0.000 2.042 57 E HA -0.114 4.240 4.350 0.006 0.000 0.189 57 E C 0.964 177.599 176.600 0.058 0.000 0.974 57 E CA 1.823 58.248 56.400 0.041 0.000 0.806 57 E CB -0.245 29.471 29.700 0.025 0.000 0.769 57 E HN 0.295 nan 8.360 nan 0.000 0.451 58 D N -0.629 119.797 120.400 0.044 0.000 2.218 58 D HA -0.148 4.496 4.640 0.006 0.000 0.204 58 D C 1.536 177.873 176.300 0.063 0.000 0.976 58 D CA 1.070 55.093 54.000 0.037 0.000 0.853 58 D CB -0.344 40.468 40.800 0.021 0.000 0.939 58 D HN 0.319 nan 8.370 nan 0.000 0.481 59 Y N 1.232 121.501 120.300 -0.052 0.000 2.133 59 Y HA -0.156 4.397 4.550 0.004 0.000 0.287 59 Y C 1.814 177.694 175.900 -0.033 0.000 1.134 59 Y CA 1.308 59.378 58.100 -0.051 0.000 1.133 59 Y CB -0.048 38.366 38.460 -0.077 0.000 0.987 59 Y HN -0.110 nan 8.280 nan 0.000 0.502 60 N N -0.593 118.260 118.700 0.256 0.000 2.453 60 N HA -0.111 4.632 4.740 0.006 0.000 0.183 60 N C 1.462 176.994 175.510 0.037 0.000 1.041 60 N CA 1.517 54.655 53.050 0.147 0.000 0.900 60 N CB -0.191 38.384 38.487 0.147 0.000 0.961 60 N HN 0.406 nan 8.380 nan 0.000 0.443 61 T N 0.998 115.566 114.554 0.023 0.000 3.023 61 T HA 0.129 4.483 4.350 0.006 0.000 0.266 61 T C 2.040 176.721 174.700 -0.032 0.000 1.093 61 T CA 0.359 62.459 62.100 -0.001 0.000 1.129 61 T CB 0.290 69.160 68.868 0.003 0.000 0.899 61 T HN 0.150 nan 8.240 nan 0.000 0.491 62 L N 0.376 121.557 121.223 -0.070 0.000 2.145 62 L HA 0.158 4.501 4.340 0.006 0.000 0.201 62 L C 2.609 179.400 176.870 -0.133 0.000 1.075 62 L CA 0.772 55.547 54.840 -0.109 0.000 0.773 62 L CB -0.475 41.490 42.059 -0.157 0.000 0.936 62 L HN 0.108 nan 8.230 nan 0.000 0.451 63 K N 1.370 121.655 120.400 -0.191 0.000 2.052 63 K HA -0.263 4.060 4.320 0.006 0.000 0.215 63 K C 2.305 178.859 176.600 -0.076 0.000 1.053 63 K CA 2.362 58.550 56.287 -0.165 0.000 0.934 63 K CB -0.093 32.327 32.500 -0.134 0.000 0.717 63 K HN 0.328 nan 8.250 nan 0.000 0.450 64 R N 0.055 120.528 120.500 -0.044 0.000 2.115 64 R HA -0.080 4.264 4.340 0.006 0.000 0.230 64 R C 1.671 177.953 176.300 -0.029 0.000 1.111 64 R CA 1.538 57.623 56.100 -0.024 0.000 0.976 64 R CB -0.347 29.948 30.300 -0.009 0.000 0.870 64 R HN 0.333 nan 8.270 nan 0.000 0.445 65 E N 0.845 121.022 120.200 -0.038 0.000 2.285 65 E HA -0.097 4.257 4.350 0.006 0.000 0.194 65 E C 1.826 178.403 176.600 -0.039 0.000 0.997 65 E CA 0.467 56.846 56.400 -0.035 0.000 0.845 65 E CB 0.028 29.706 29.700 -0.036 0.000 0.782 65 E HN 0.186 nan 8.360 nan 0.000 0.491 66 L N 0.654 121.846 121.223 -0.053 0.000 2.109 66 L HA -0.109 4.235 4.340 0.006 0.000 0.207 66 L C 2.360 179.208 176.870 -0.036 0.000 1.086 66 L CA 1.438 56.248 54.840 -0.051 0.000 0.760 66 L CB -0.417 41.601 42.059 -0.069 0.000 0.910 66 L HN -0.049 nan 8.230 nan 0.000 0.437 67 S N -0.629 115.052 115.700 -0.033 0.000 2.356 67 S HA -0.215 4.259 4.470 0.006 0.000 0.223 67 S C 1.721 176.310 174.600 -0.018 0.000 1.032 67 S CA 1.631 59.818 58.200 -0.022 0.000 1.005 67 S CB -0.483 62.706 63.200 -0.017 0.000 0.867 67 S HN 0.592 nan 8.310 nan 0.000 0.449 68 D N 0.921 121.310 120.400 -0.018 0.000 2.182 68 D HA -0.086 4.558 4.640 0.006 0.000 0.201 68 D C 2.055 178.346 176.300 -0.015 0.000 0.986 68 D CA 0.909 54.901 54.000 -0.015 0.000 0.847 68 D CB -0.191 40.600 40.800 -0.015 0.000 0.942 68 D HN 0.398 nan 8.370 nan 0.000 0.467 69 R N 0.606 121.094 120.500 -0.018 0.000 2.189 69 R HA 0.042 4.385 4.340 0.006 0.000 0.203 69 R C 1.332 177.622 176.300 -0.016 0.000 1.012 69 R CA 0.370 56.460 56.100 -0.017 0.000 1.015 69 R CB -0.352 29.936 30.300 -0.021 0.000 0.938 69 R HN 0.199 nan 8.270 nan 0.000 0.472 70 D N 0.821 121.211 120.400 -0.017 0.000 2.277 70 D HA -0.093 4.550 4.640 0.006 0.000 0.208 70 D C 0.904 177.197 176.300 -0.012 0.000 0.962 70 D CA 0.987 54.977 54.000 -0.015 0.000 0.865 70 D CB 0.054 40.844 40.800 -0.017 0.000 0.939 70 D HN 0.179 nan 8.370 nan 0.000 0.510 71 D N 0.250 120.643 120.400 -0.011 0.000 2.271 71 D HA -0.058 4.585 4.640 0.006 0.000 0.206 71 D C 1.840 178.136 176.300 -0.008 0.000 0.967 71 D CA 0.329 54.324 54.000 -0.008 0.000 0.867 71 D CB 0.440 41.235 40.800 -0.007 0.000 0.960 71 D HN 0.126 nan 8.370 nan 0.000 0.509 72 E N -0.366 119.829 120.200 -0.009 0.000 2.047 72 E HA -0.144 4.210 4.350 0.006 0.000 0.191 72 E C 1.886 178.482 176.600 -0.008 0.000 0.987 72 E CA 0.814 57.209 56.400 -0.008 0.000 0.799 72 E CB 0.158 29.853 29.700 -0.009 0.000 0.752 72 E HN 0.045 nan 8.360 nan 0.000 0.449 73 V N 1.568 121.477 119.914 -0.009 0.000 2.220 73 V HA -0.329 3.795 4.120 0.006 0.000 0.246 73 V C 2.293 178.383 176.094 -0.007 0.000 1.049 73 V CA 2.297 64.592 62.300 -0.008 0.000 1.003 73 V CB -0.570 31.248 31.823 -0.009 0.000 0.634 73 V HN 0.287 nan 8.190 nan 0.000 0.444 74 K N -0.198 120.198 120.400 -0.007 0.000 1.990 74 K HA -0.285 4.038 4.320 0.006 0.000 0.225 74 K C 2.272 178.869 176.600 -0.005 0.000 1.053 74 K CA 2.287 58.571 56.287 -0.005 0.000 0.982 74 K CB -0.471 32.026 32.500 -0.005 0.000 0.734 74 K HN 0.355 nan 8.250 nan 0.000 0.448 75 R N 0.820 121.317 120.500 -0.005 0.000 2.134 75 R HA -0.182 4.162 4.340 0.006 0.000 0.248 75 R C 2.506 178.803 176.300 -0.004 0.000 1.143 75 R CA 1.790 57.887 56.100 -0.004 0.000 0.957 75 R CB -0.700 29.598 30.300 -0.004 0.000 0.867 75 R HN 0.237 nan 8.270 nan 0.000 0.441 76 L N 0.173 121.393 121.223 -0.005 0.000 2.012 76 L HA -0.205 4.138 4.340 0.006 0.000 0.210 76 L C 2.622 179.490 176.870 -0.004 0.000 1.073 76 L CA 1.553 56.390 54.840 -0.004 0.000 0.748 76 L CB -0.556 41.500 42.059 -0.005 0.000 0.891 76 L HN 0.240 nan 8.230 nan 0.000 0.431 77 R N 0.139 120.637 120.500 -0.004 0.000 2.127 77 R HA -0.197 4.147 4.340 0.006 0.000 0.238 77 R C 2.145 178.443 176.300 -0.003 0.000 1.134 77 R CA 1.589 57.686 56.100 -0.004 0.000 0.975 77 R CB -0.247 30.050 30.300 -0.004 0.000 0.865 77 R HN 0.527 nan 8.270 nan 0.000 0.447 78 E N 0.342 120.540 120.200 -0.003 0.000 2.028 78 E HA -0.113 4.241 4.350 0.006 0.000 0.190 78 E C 1.248 177.846 176.600 -0.003 0.000 0.984 78 E CA 0.908 57.306 56.400 -0.003 0.000 0.800 78 E CB 0.035 29.734 29.700 -0.003 0.000 0.758 78 E HN 0.266 nan 8.360 nan 0.000 0.448 79 D N 0.430 120.828 120.400 -0.003 0.000 2.378 79 D HA -0.039 4.605 4.640 0.006 0.000 0.227 79 D C 1.588 177.886 176.300 -0.003 0.000 1.012 79 D CA 0.589 54.587 54.000 -0.003 0.000 0.905 79 D CB 0.183 40.981 40.800 -0.003 0.000 0.895 79 D HN 0.258 nan 8.370 nan 0.000 0.532 80 I N 0.702 121.270 120.570 -0.003 0.000 2.429 80 I HA -0.102 4.072 4.170 0.006 0.000 0.247 80 I C 2.482 178.597 176.117 -0.003 0.000 1.099 80 I CA 0.433 61.731 61.300 -0.003 0.000 1.422 80 I CB -0.049 37.949 38.000 -0.003 0.000 1.112 80 I HN -0.101 nan 8.210 nan 0.000 0.430 81 A N 0.819 123.638 122.820 -0.003 0.000 1.930 81 A HA -0.231 4.093 4.320 0.006 0.000 0.217 81 A C 2.331 179.914 177.584 -0.002 0.000 1.175 81 A CA 1.685 53.720 52.037 -0.002 0.000 0.627 81 A CB -0.447 18.552 19.000 -0.002 0.000 0.815 81 A HN 0.305 nan 8.150 nan 0.000 0.443 82 K N -0.174 120.225 120.400 -0.002 0.000 1.985 82 K HA -0.203 4.121 4.320 0.006 0.000 0.210 82 K C 2.061 178.660 176.600 -0.002 0.000 1.047 82 K CA 1.741 58.027 56.287 -0.002 0.000 0.932 82 K CB -0.237 32.262 32.500 -0.002 0.000 0.716 82 K HN 0.560 nan 8.250 nan 0.000 0.439 83 E N 0.076 120.274 120.200 -0.002 0.000 2.338 83 E HA -0.186 4.168 4.350 0.006 0.000 0.197 83 E C 1.525 178.124 176.600 -0.002 0.000 1.007 83 E CA 0.591 56.990 56.400 -0.002 0.000 0.849 83 E CB 0.040 29.739 29.700 -0.002 0.000 0.774 83 E HN 0.283 nan 8.360 nan 0.000 0.506 84 N N 0.555 119.254 118.700 -0.002 0.000 2.422 84 N HA -0.113 4.630 4.740 0.006 0.000 0.181 84 N C 1.448 176.957 175.510 -0.002 0.000 1.080 84 N CA 0.528 53.577 53.050 -0.002 0.000 0.893 84 N CB 0.320 38.805 38.487 -0.002 0.000 0.973 84 N HN 0.147 nan 8.380 nan 0.000 0.456 85 E N 0.548 120.747 120.200 -0.002 0.000 2.140 85 E HA 0.091 4.445 4.350 0.006 0.000 0.191 85 E C 2.104 178.703 176.600 -0.002 0.000 0.973 85 E CA 0.407 56.806 56.400 -0.002 0.000 0.829 85 E CB -0.145 29.555 29.700 -0.002 0.000 0.781 85 E HN 0.256 nan 8.360 nan 0.000 0.466 86 L N 0.471 121.693 121.223 -0.002 0.000 1.971 86 L HA -0.252 4.091 4.340 0.006 0.000 0.215 86 L C 2.588 179.457 176.870 -0.002 0.000 1.072 86 L CA 1.576 56.415 54.840 -0.002 0.000 0.758 86 L CB -0.656 41.402 42.059 -0.002 0.000 0.889 86 L HN 0.121 nan 8.230 nan 0.000 0.433 87 R N -0.227 120.272 120.500 -0.002 0.000 2.119 87 R HA -0.171 4.173 4.340 0.006 0.000 0.246 87 R C 2.205 178.504 176.300 -0.002 0.000 1.146 87 R CA 2.055 58.154 56.100 -0.002 0.000 0.962 87 R CB -1.507 28.791 30.300 -0.002 0.000 0.863 87 R HN 0.447 nan 8.270 nan 0.000 0.442 88 T N 1.154 115.707 114.554 -0.002 0.000 2.643 88 T HA -0.112 4.241 4.350 0.006 0.000 0.264 88 T C 1.793 176.492 174.700 -0.002 0.000 1.045 88 T CA 1.311 63.410 62.100 -0.002 0.000 1.155 88 T CB -0.072 68.795 68.868 -0.002 0.000 0.863 88 T HN 0.286 nan 8.240 nan 0.000 0.420 89 K N 0.729 121.128 120.400 -0.001 0.000 2.439 89 K HA 0.171 4.495 4.320 0.006 0.000 0.197 89 K C 2.181 178.780 176.600 -0.001 0.000 1.041 89 K CA 0.572 56.858 56.287 -0.001 0.000 0.970 89 K CB -0.041 32.458 32.500 -0.001 0.000 0.773 89 K HN 0.262 nan 8.250 nan 0.000 0.479 90 A N 0.675 123.494 122.820 -0.002 0.000 2.132 90 A HA -0.034 4.290 4.320 0.006 0.000 0.213 90 A C 1.518 179.100 177.584 -0.002 0.000 1.154 90 A CA 0.690 52.726 52.037 -0.002 0.000 0.753 90 A CB 0.074 19.073 19.000 -0.002 0.000 0.826 90 A HN 0.216 nan 8.150 nan 0.000 0.469 91 E N -0.416 119.782 120.200 -0.002 0.000 2.276 91 E HA -0.046 4.308 4.350 0.006 0.000 0.193 91 E C 1.572 178.171 176.600 -0.002 0.000 0.983 91 E CA 0.298 56.697 56.400 -0.002 0.000 0.861 91 E CB 0.065 29.764 29.700 -0.002 0.000 0.817 91 E HN 0.682 nan 8.360 nan 0.000 0.485 92 E N 1.418 121.617 120.200 -0.002 0.000 2.012 92 E HA -0.241 4.113 4.350 0.006 0.000 0.197 92 E C 2.083 178.682 176.600 -0.001 0.000 1.007 92 E CA 1.194 57.593 56.400 -0.001 0.000 0.816 92 E CB -0.060 29.640 29.700 -0.001 0.000 0.762 92 E HN 0.192 nan 8.360 nan 0.000 0.451 93 E N 0.673 120.872 120.200 -0.001 0.000 2.118 93 E HA -0.227 4.127 4.350 0.006 0.000 0.195 93 E C 2.005 178.604 176.600 -0.001 0.000 0.992 93 E CA 0.998 57.398 56.400 -0.001 0.000 0.804 93 E CB -0.056 29.644 29.700 -0.001 0.000 0.741 93 E HN 0.223 nan 8.360 nan 0.000 0.458 94 A N 1.316 124.135 122.820 -0.002 0.000 1.877 94 A HA -0.210 4.113 4.320 0.006 0.000 0.216 94 A C 2.104 179.686 177.584 -0.003 0.000 1.186 94 A CA 1.733 53.769 52.037 -0.002 0.000 0.620 94 A CB -0.591 18.407 19.000 -0.003 0.000 0.822 94 A HN 0.371 nan 8.150 nan 0.000 0.443 95 D N -0.964 119.435 120.400 -0.003 0.000 2.269 95 D HA -0.064 4.579 4.640 0.006 0.000 0.208 95 D C 1.847 178.145 176.300 -0.003 0.000 0.963 95 D CA 0.848 54.846 54.000 -0.003 0.000 0.864 95 D CB -0.002 40.796 40.800 -0.003 0.000 0.936 95 D HN 0.457 nan 8.370 nan 0.000 0.505 96 K N -0.091 120.308 120.400 -0.002 0.000 2.098 96 K HA -0.062 4.261 4.320 0.006 0.000 0.203 96 K C 2.054 178.653 176.600 -0.001 0.000 1.051 96 K CA 0.109 56.395 56.287 -0.001 0.000 0.957 96 K CB 0.004 32.504 32.500 -0.000 0.000 0.738 96 K HN 0.041 nan 8.250 nan 0.000 0.447 97 L N 2.028 123.251 121.223 -0.001 0.000 2.265 97 L HA -0.148 4.195 4.340 0.006 0.000 0.215 97 L C 1.700 178.568 176.870 -0.002 0.000 1.117 97 L CA 1.509 56.349 54.840 -0.001 0.000 0.782 97 L CB -0.577 41.481 42.059 -0.001 0.000 0.914 97 L HN 0.204 nan 8.230 nan 0.000 0.441 98 N N 0.280 118.978 118.700 -0.003 0.000 2.092 98 N HA -0.185 4.559 4.740 0.006 0.000 0.189 98 N C 1.663 177.170 175.510 -0.005 0.000 1.040 98 N CA 1.559 54.606 53.050 -0.005 0.000 0.845 98 N CB -0.009 38.475 38.487 -0.006 0.000 1.017 98 N HN 0.407 nan 8.380 nan 0.000 0.426 99 K N 0.677 121.074 120.400 -0.004 0.000 2.442 99 K HA -0.039 4.284 4.320 0.006 0.000 0.198 99 K C 1.689 178.288 176.600 -0.001 0.000 1.042 99 K CA 0.541 56.827 56.287 -0.003 0.000 0.958 99 K CB 0.162 32.660 32.500 -0.002 0.000 0.766 99 K HN 0.378 nan 8.250 nan 0.000 0.474 100 E N 0.334 120.535 120.200 0.000 0.000 2.005 100 E HA -0.163 4.191 4.350 0.006 0.000 0.191 100 E C 2.106 178.708 176.600 0.003 0.000 0.987 100 E CA 1.572 57.973 56.400 0.002 0.000 0.814 100 E CB -0.105 29.597 29.700 0.002 0.000 0.772 100 E HN 0.180 nan 8.360 nan 0.000 0.453 101 V N -0.030 119.885 119.914 0.002 0.000 2.392 101 V HA -0.273 3.851 4.120 0.006 0.000 0.249 101 V C 2.176 178.269 176.094 -0.001 0.000 1.059 101 V CA 2.251 64.552 62.300 0.002 0.000 1.051 101 V CB -0.706 31.117 31.823 -0.001 0.000 0.658 101 V HN 0.274 nan 8.190 nan 0.000 0.455 102 E N 0.625 120.822 120.200 -0.005 0.000 2.023 102 E HA -0.339 4.015 4.350 0.006 0.000 0.196 102 E C 2.145 178.742 176.600 -0.004 0.000 1.003 102 E CA 1.814 58.207 56.400 -0.010 0.000 0.809 102 E CB -0.427 29.266 29.700 -0.012 0.000 0.755 102 E HN 0.710 nan 8.360 nan 0.000 0.449 103 D N -0.206 120.195 120.400 0.001 0.000 2.312 103 D HA -0.115 4.529 4.640 0.006 0.000 0.211 103 D C 1.963 178.272 176.300 0.016 0.000 0.964 103 D CA 0.319 54.323 54.000 0.008 0.000 0.877 103 D CB 0.240 41.044 40.800 0.007 0.000 0.924 103 D HN 0.193 nan 8.370 nan 0.000 0.515 104 L N 0.116 121.348 121.223 0.015 0.000 2.185 104 L HA 0.012 4.355 4.340 0.006 0.000 0.198 104 L C 2.458 179.347 176.870 0.032 0.000 1.079 104 L CA 1.328 56.180 54.840 0.021 0.000 0.780 104 L CB -0.917 41.152 42.059 0.016 0.000 0.955 104 L HN -0.136 nan 8.230 nan 0.000 0.462 105 T N 0.300 114.869 114.554 0.024 0.000 2.624 105 T HA -0.291 4.063 4.350 0.006 0.000 0.268 105 T C 1.817 176.550 174.700 0.055 0.000 1.041 105 T CA 1.890 64.009 62.100 0.032 0.000 1.159 105 T CB -0.676 68.197 68.868 0.008 0.000 0.863 105 T HN 0.488 nan 8.240 nan 0.000 0.434 106 A N 1.510 124.347 122.820 0.028 0.000 1.972 106 A HA -0.094 4.229 4.320 0.006 0.000 0.219 106 A C 2.532 180.191 177.584 0.125 0.000 1.169 106 A CA 2.105 54.165 52.037 0.038 0.000 0.635 106 A CB -0.713 18.279 19.000 -0.013 0.000 0.810 106 A HN 0.638 nan 8.150 nan 0.000 0.446 107 S N -0.343 115.411 115.700 0.089 0.000 2.461 107 S HA -0.009 4.464 4.470 0.006 0.000 0.228 107 S C 1.876 176.530 174.600 0.091 0.000 1.005 107 S CA 0.845 59.096 58.200 0.085 0.000 0.942 107 S CB -0.630 62.599 63.200 0.050 0.000 0.776 107 S HN 0.574 nan 8.310 nan 0.000 0.514 108 L N 0.318 121.600 121.223 0.098 0.000 1.961 108 L HA -0.011 4.333 4.340 0.006 0.000 0.210 108 L C 2.348 179.283 176.870 0.108 0.000 1.072 108 L CA 2.032 56.921 54.840 0.083 0.000 0.749 108 L CB -0.684 41.426 42.059 0.085 0.000 0.889 108 L HN 0.312 nan 8.230 nan 0.000 0.432 109 F N 1.394 121.344 119.950 -0.000 0.000 2.141 109 F HA -0.361 4.169 4.527 0.006 0.000 0.300 109 F C 2.184 177.984 175.800 -0.000 0.000 1.079 109 F CA 2.278 60.277 58.000 -0.000 0.000 1.264 109 F CB -0.385 38.615 39.000 -0.001 0.000 1.011 109 F HN 0.323 nan 8.300 nan 0.000 0.487 110 D N 0.068 120.568 120.400 0.166 0.000 2.097 110 D HA -0.152 4.492 4.640 0.006 0.000 0.195 110 D C 1.926 178.198 176.300 -0.047 0.000 0.989 110 D CA 1.398 55.435 54.000 0.062 0.000 0.827 110 D CB -0.233 40.622 40.800 0.092 0.000 0.966 110 D HN 0.413 nan 8.370 nan 0.000 0.456 111 E N 0.283 120.466 120.200 -0.028 0.000 2.511 111 E HA 0.029 4.383 4.350 0.006 0.000 0.196 111 E C 1.622 178.173 176.600 -0.082 0.000 1.066 111 E CA 0.010 56.385 56.400 -0.042 0.000 0.871 111 E CB 0.229 29.920 29.700 -0.014 0.000 0.863 111 E HN 0.200 nan 8.360 nan 0.000 0.520 112 A N 1.191 123.923 122.820 -0.147 0.000 1.943 112 A HA -0.041 4.282 4.320 0.006 0.000 0.213 112 A C 1.941 179.384 177.584 -0.235 0.000 1.181 112 A CA 0.503 52.429 52.037 -0.185 0.000 0.653 112 A CB -0.046 18.813 19.000 -0.236 0.000 0.833 112 A HN 0.088 nan 8.150 nan 0.000 0.451 113 N N 0.658 119.162 118.700 -0.326 0.000 2.080 113 N HA -0.144 4.600 4.740 0.006 0.000 0.189 113 N C 1.469 176.893 175.510 -0.142 0.000 1.036 113 N CA 1.465 54.356 53.050 -0.266 0.000 0.846 113 N CB -0.584 37.737 38.487 -0.278 0.000 1.015 113 N HN 0.424 nan 8.380 nan 0.000 0.423 114 N N 1.250 119.882 118.700 -0.112 0.000 2.258 114 N HA -0.111 4.632 4.740 0.006 0.000 0.187 114 N C 1.510 176.986 175.510 -0.057 0.000 1.012 114 N CA 0.386 53.397 53.050 -0.065 0.000 0.870 114 N CB -0.213 38.247 38.487 -0.046 0.000 0.977 114 N HN 0.181 nan 8.380 nan 0.000 0.434 115 L N -0.206 120.976 121.223 -0.068 0.000 2.162 115 L HA 0.053 4.397 4.340 0.006 0.000 0.205 115 L C 1.455 178.296 176.870 -0.049 0.000 1.086 115 L CA 1.011 55.821 54.840 -0.051 0.000 0.778 115 L CB -0.660 41.368 42.059 -0.051 0.000 0.928 115 L HN -0.009 nan 8.230 nan 0.000 0.446 116 V N 0.594 120.468 119.914 -0.066 0.000 2.970 116 V HA -0.091 4.033 4.120 0.006 0.000 0.260 116 V C 2.692 178.761 176.094 -0.043 0.000 1.100 116 V CA 1.066 63.333 62.300 -0.054 0.000 1.122 116 V CB -0.644 31.138 31.823 -0.069 0.000 0.721 116 V HN 0.515 nan 8.190 nan 0.000 0.483 117 A N -0.264 122.529 122.820 -0.045 0.000 2.123 117 A HA -0.123 4.201 4.320 0.006 0.000 0.214 117 A C 1.872 179.444 177.584 -0.021 0.000 1.152 117 A CA 1.389 53.406 52.037 -0.034 0.000 0.728 117 A CB -0.276 18.702 19.000 -0.036 0.000 0.814 117 A HN 0.575 nan 8.150 nan 0.000 0.464 118 D N 0.307 120.695 120.400 -0.020 0.000 2.092 118 D HA 0.049 4.692 4.640 0.006 0.000 0.203 118 D C 1.945 178.245 176.300 -0.000 0.000 0.978 118 D CA 1.540 55.535 54.000 -0.009 0.000 0.861 118 D CB -0.256 40.536 40.800 -0.013 0.000 1.005 118 D HN 0.229 nan 8.370 nan 0.000 0.450 119 A N -0.397 122.421 122.820 -0.003 0.000 2.272 119 A HA -0.044 4.280 4.320 0.006 0.000 0.213 119 A C 1.421 179.014 177.584 0.014 0.000 1.183 119 A CA 0.632 52.672 52.037 0.006 0.000 0.719 119 A CB -0.488 18.512 19.000 -0.000 0.000 0.771 119 A HN 0.154 nan 8.150 nan 0.000 0.484 123 K N 0.791 121.222 120.400 0.053 0.000 2.127 123 K HA -0.199 4.125 4.320 0.006 0.000 0.208 123 K C 2.112 178.755 176.600 0.072 0.000 1.047 123 K CA 2.067 58.384 56.287 0.051 0.000 0.927 123 K CB -0.238 32.291 32.500 0.050 0.000 0.716 123 K HN 0.098 nan 8.250 nan 0.000 0.450 124 Y N 1.163 121.459 120.300 -0.007 0.000 2.092 124 Y HA -0.191 4.363 4.550 0.006 0.000 0.282 124 Y C 2.362 178.259 175.900 -0.005 0.000 1.126 124 Y CA 1.464 59.560 58.100 -0.006 0.000 1.111 124 Y CB -0.636 37.820 38.460 -0.006 0.000 0.987 124 Y HN 0.037 nan 8.280 nan 0.000 0.489 125 A N 0.141 123.000 122.820 0.064 0.000 2.084 125 A HA -0.207 4.117 4.320 0.006 0.000 0.221 125 A C 2.219 179.750 177.584 -0.087 0.000 1.161 125 A CA 2.085 54.107 52.037 -0.025 0.000 0.653 125 A CB -1.212 17.817 19.000 0.048 0.000 0.802 125 A HN 0.632 nan 8.150 nan 0.000 0.457 126 I N -0.371 120.158 120.570 -0.067 0.000 2.584 126 I HA -0.172 4.002 4.170 0.006 0.000 0.255 126 I C 2.389 178.444 176.117 -0.102 0.000 1.145 126 I CA 1.257 62.519 61.300 -0.064 0.000 1.462 126 I CB -0.306 37.676 38.000 -0.030 0.000 1.102 126 I HN 0.624 nan 8.210 nan 0.000 0.433 127 E N 1.637 121.744 120.200 -0.156 0.000 2.418 127 E HA -0.130 4.224 4.350 0.006 0.000 0.197 127 E C 1.919 178.386 176.600 -0.221 0.000 1.026 127 E CA 0.865 57.161 56.400 -0.173 0.000 0.862 127 E CB -0.127 29.458 29.700 -0.191 0.000 0.799 127 E HN 0.534 nan 8.360 nan 0.000 0.518 128 I N 0.212 120.626 120.570 -0.261 0.000 2.585 128 I HA -0.095 4.078 4.170 0.006 0.000 0.254 128 I C 2.164 178.210 176.117 -0.119 0.000 1.129 128 I CA 0.173 61.342 61.300 -0.218 0.000 1.455 128 I CB -0.036 37.826 38.000 -0.231 0.000 1.111 128 I HN 0.158 nan 8.210 nan 0.000 0.433 129 L N 1.020 122.187 121.223 -0.094 0.000 2.291 129 L HA -0.017 4.327 4.340 0.006 0.000 0.214 129 L C 1.712 178.550 176.870 -0.053 0.000 1.120 129 L CA 1.788 56.593 54.840 -0.059 0.000 0.799 129 L CB -0.684 41.348 42.059 -0.045 0.000 0.925 129 L HN 0.199 nan 8.230 nan 0.000 0.446 130 N N -1.055 117.607 118.700 -0.063 0.000 2.282 130 N HA -0.029 4.715 4.740 0.006 0.000 0.185 130 N C 1.466 176.944 175.510 -0.053 0.000 1.099 130 N CA 0.216 53.236 53.050 -0.050 0.000 0.878 130 N CB 0.315 38.774 38.487 -0.047 0.000 0.993 130 N HN 0.396 nan 8.380 nan 0.000 0.481 131 K N 1.079 121.435 120.400 -0.072 0.000 2.076 131 K HA 0.100 4.424 4.320 0.006 0.000 0.204 131 K C 1.912 178.483 176.600 -0.049 0.000 1.051 131 K CA 0.502 56.748 56.287 -0.067 0.000 0.949 131 K CB 0.275 32.717 32.500 -0.097 0.000 0.726 131 K HN -0.035 nan 8.250 nan 0.000 0.443 132 R N 0.736 121.206 120.500 -0.049 0.000 2.193 132 R HA -0.064 4.280 4.340 0.006 0.000 0.213 132 R C 2.292 178.575 176.300 -0.029 0.000 1.055 132 R CA 0.534 56.612 56.100 -0.035 0.000 0.995 132 R CB 0.011 30.291 30.300 -0.034 0.000 0.893 132 R HN 0.128 nan 8.270 nan 0.000 0.459 133 L N -0.208 120.996 121.223 -0.031 0.000 2.044 133 L HA -0.014 4.330 4.340 0.006 0.000 0.205 133 L C 1.747 178.603 176.870 -0.022 0.000 1.075 133 L CA 1.964 56.789 54.840 -0.025 0.000 0.747 133 L CB -0.880 41.163 42.059 -0.026 0.000 0.903 133 L HN -0.097 nan 8.230 nan 0.000 0.435 134 T N -0.258 114.281 114.554 -0.026 0.000 2.881 134 T HA -0.137 4.217 4.350 0.006 0.000 0.270 134 T C 1.669 176.358 174.700 -0.018 0.000 1.068 134 T CA 1.833 63.921 62.100 -0.021 0.000 1.131 134 T CB -0.225 68.629 68.868 -0.024 0.000 0.871 134 T HN 0.506 nan 8.240 nan 0.000 0.479 135 E N 0.406 120.594 120.200 -0.021 0.000 2.230 135 E HA 0.014 4.368 4.350 0.006 0.000 0.192 135 E C 2.360 178.951 176.600 -0.014 0.000 0.987 135 E CA 0.435 56.825 56.400 -0.017 0.000 0.841 135 E CB 0.086 29.775 29.700 -0.019 0.000 0.783 135 E HN 0.502 nan 8.360 nan 0.000 0.481 136 Q N 0.001 119.792 119.800 -0.015 0.000 2.163 136 Q HA -0.028 4.316 4.340 0.006 0.000 0.198 136 Q C 1.818 177.812 176.000 -0.011 0.000 0.954 136 Q CA 0.490 56.285 55.803 -0.013 0.000 0.851 136 Q CB 0.201 28.931 28.738 -0.014 0.000 0.928 136 Q HN 0.135 nan 8.270 nan 0.000 0.459 137 L N 0.369 121.585 121.223 -0.012 0.000 2.478 137 L HA -0.010 4.333 4.340 0.006 0.000 0.223 137 L C 1.766 178.631 176.870 -0.009 0.000 1.140 137 L CA 1.276 56.110 54.840 -0.010 0.000 0.842 137 L CB -0.025 42.028 42.059 -0.011 0.000 0.953 137 L HN -0.001 nan 8.230 nan 0.000 0.452 138 R N -0.997 119.497 120.500 -0.010 0.000 2.087 138 R HA 0.019 4.363 4.340 0.006 0.000 0.216 138 R C 1.959 178.255 176.300 -0.007 0.000 1.114 138 R CA 0.932 57.027 56.100 -0.008 0.000 1.002 138 R CB -0.034 30.261 30.300 -0.009 0.000 0.903 138 R HN 0.346 nan 8.270 nan 0.000 0.445 139 E N 0.557 120.752 120.200 -0.008 0.000 2.153 139 E HA -0.184 4.170 4.350 0.006 0.000 0.194 139 E C 1.706 178.302 176.600 -0.006 0.000 0.988 139 E CA 1.208 57.604 56.400 -0.007 0.000 0.811 139 E CB 0.184 29.880 29.700 -0.007 0.000 0.746 139 E HN 0.224 nan 8.360 nan 0.000 0.466 140 K N 0.517 120.914 120.400 -0.006 0.000 2.005 140 K HA -0.023 4.301 4.320 0.006 0.000 0.206 140 K C 0.780 177.377 176.600 -0.005 0.000 1.044 140 K CA 0.613 56.897 56.287 -0.006 0.000 0.942 140 K CB 0.089 32.586 32.500 -0.006 0.000 0.727 140 K HN 0.070 nan 8.250 nan 0.000 0.439 141 D N 0.000 120.397 120.400 -0.005 0.000 6.856 141 D HA 0.000 4.644 4.640 0.006 0.000 0.175 141 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 141 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683