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_M DATA FIRST_RESID 31 DATA SEQUENCE LEEQLNKSLK TIASQKAAIE NYNQLKEDYN TLKRELSDRD DEVKRLREDI DATA SEQUENCE AKENELRTKA EEEADKLNKE VEDLTASLFD EANNLVADAR XEKYAIEILN DATA SEQUENCE KRLTEQLREK DXLLDTL 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 -0.000 0.000 1.165 31 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 31 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 32 E N 1.374 121.574 120.200 -0.000 0.000 2.267 32 E HA -0.296 4.054 4.350 0.000 0.000 0.197 32 E C 1.571 178.171 176.600 -0.000 0.000 0.998 32 E CA 1.831 58.231 56.400 -0.000 0.000 0.830 32 E CB -0.039 29.661 29.700 0.000 0.000 0.751 32 E HN 0.486 nan 8.360 nan 0.000 0.491 33 E N 1.536 121.736 120.200 -0.000 0.000 2.150 33 E HA -0.246 4.104 4.350 0.000 0.000 0.193 33 E C 2.019 178.619 176.600 -0.000 0.000 0.985 33 E CA 1.733 58.133 56.400 -0.000 0.000 0.814 33 E CB -0.120 29.580 29.700 -0.000 0.000 0.752 33 E HN 0.525 nan 8.360 nan 0.000 0.466 34 Q N -0.700 119.100 119.800 -0.001 0.000 2.402 34 Q HA 0.111 4.451 4.340 0.000 0.000 0.206 34 Q C 1.789 177.789 176.000 -0.001 0.000 0.919 34 Q CA 0.225 56.028 55.803 -0.001 0.000 0.923 34 Q CB 0.173 28.910 28.738 -0.001 0.000 1.048 34 Q HN 0.369 nan 8.270 nan 0.000 0.515 35 L N 0.237 121.460 121.223 -0.000 0.000 2.270 35 L HA 0.002 4.342 4.340 0.000 0.000 0.210 35 L C 1.719 178.589 176.870 -0.000 0.000 1.104 35 L CA 0.287 55.127 54.840 -0.000 0.000 0.804 35 L CB -0.154 41.905 42.059 -0.000 0.000 0.937 35 L HN 0.219 nan 8.230 nan 0.000 0.450 36 N N 0.326 119.026 118.700 -0.000 0.000 2.409 36 N HA -0.081 4.659 4.740 0.000 0.000 0.179 36 N C 1.386 176.896 175.510 -0.000 0.000 1.032 36 N CA 0.795 53.845 53.050 0.000 0.000 0.898 36 N CB 0.172 38.659 38.487 0.000 0.000 0.971 36 N HN 0.313 nan 8.380 nan 0.000 0.441 37 K N 0.167 120.566 120.400 -0.000 0.000 2.487 37 K HA 0.184 4.504 4.320 0.000 0.000 0.192 37 K C 1.166 177.766 176.600 -0.001 0.000 1.027 37 K CA 0.145 56.431 56.287 -0.001 0.000 1.054 37 K CB 0.372 32.871 32.500 -0.001 0.000 0.824 37 K HN 0.003 nan 8.250 nan 0.000 0.510 38 S N 0.539 116.239 115.700 -0.001 0.000 2.475 38 S HA 0.126 4.596 4.470 0.000 0.000 0.224 38 S C 1.686 176.286 174.600 -0.000 0.000 1.042 38 S CA 0.051 58.250 58.200 -0.001 0.000 0.935 38 S CB 0.228 63.428 63.200 -0.001 0.000 0.801 38 S HN 0.138 nan 8.310 nan 0.000 0.509 39 L N 1.627 122.850 121.223 0.000 0.000 1.982 39 L HA -0.037 4.303 4.340 0.000 0.000 0.206 39 L C 2.386 179.256 176.870 0.001 0.000 1.078 39 L CA 1.252 56.093 54.840 0.001 0.000 0.749 39 L CB -0.570 41.490 42.059 0.001 0.000 0.894 39 L HN 0.168 nan 8.230 nan 0.000 0.436 40 K N -0.381 120.019 120.400 0.001 0.000 2.059 40 K HA -0.213 4.107 4.320 0.000 0.000 0.212 40 K C 2.031 178.631 176.600 0.001 0.000 1.050 40 K CA 2.124 58.411 56.287 0.001 0.000 0.927 40 K CB -0.553 31.948 32.500 0.001 0.000 0.714 40 K HN 0.276 nan 8.250 nan 0.000 0.447 41 T N 1.481 116.035 114.554 -0.000 0.000 2.778 41 T HA -0.144 4.206 4.350 0.000 0.000 0.269 41 T C 1.838 176.538 174.700 -0.001 0.000 1.050 41 T CA 1.275 63.374 62.100 -0.001 0.000 1.137 41 T CB -0.147 68.720 68.868 -0.002 0.000 0.860 41 T HN 0.183 nan 8.240 nan 0.000 0.468 42 I N 0.595 121.165 120.570 -0.000 0.000 2.429 42 I HA 0.054 4.224 4.170 0.000 0.000 0.247 42 I C 2.689 178.808 176.117 0.002 0.000 1.099 42 I CA 0.635 61.935 61.300 0.001 0.000 1.422 42 I CB -0.365 37.636 38.000 0.001 0.000 1.112 42 I HN 0.097 nan 8.210 nan 0.000 0.430 43 A N -0.253 122.568 122.820 0.003 0.000 2.259 43 A HA -0.142 4.178 4.320 0.000 0.000 0.212 43 A C 2.311 179.899 177.584 0.005 0.000 1.178 43 A CA 1.744 53.784 52.037 0.004 0.000 0.734 43 A CB -0.470 18.533 19.000 0.004 0.000 0.774 43 A HN 0.408 nan 8.150 nan 0.000 0.481 44 S N -1.104 114.598 115.700 0.004 0.000 2.460 44 S HA -0.048 4.422 4.470 0.000 0.000 0.226 44 S C 1.916 176.519 174.600 0.005 0.000 1.057 44 S CA 0.739 58.942 58.200 0.004 0.000 0.948 44 S CB -0.207 62.994 63.200 0.002 0.000 0.822 44 S HN 0.675 nan 8.310 nan 0.000 0.512 45 Q N 0.696 120.498 119.800 0.003 0.000 2.230 45 Q HA 0.031 4.371 4.340 0.000 0.000 0.202 45 Q C 1.982 177.987 176.000 0.007 0.000 0.963 45 Q CA 0.942 56.746 55.803 0.002 0.000 0.866 45 Q CB -0.035 28.702 28.738 -0.002 0.000 0.931 45 Q HN 0.476 nan 8.270 nan 0.000 0.452 46 K N 0.577 120.983 120.400 0.009 0.000 2.025 46 K HA -0.099 4.221 4.320 0.000 0.000 0.207 46 K C 2.125 178.736 176.600 0.018 0.000 1.049 46 K CA 1.234 57.529 56.287 0.012 0.000 0.933 46 K CB -0.129 32.377 32.500 0.010 0.000 0.714 46 K HN 0.126 nan 8.250 nan 0.000 0.438 47 A N 1.565 124.395 122.820 0.017 0.000 1.854 47 A HA -0.032 4.288 4.320 0.000 0.000 0.214 47 A C 2.417 180.020 177.584 0.031 0.000 1.192 47 A CA 1.568 53.618 52.037 0.022 0.000 0.611 47 A CB -0.821 18.189 19.000 0.017 0.000 0.832 47 A HN 0.298 nan 8.150 nan 0.000 0.442 48 A N -0.039 122.795 122.820 0.025 0.000 1.940 48 A HA -0.206 4.114 4.320 0.000 0.000 0.221 48 A C 2.042 179.656 177.584 0.049 0.000 1.190 48 A CA 1.967 54.021 52.037 0.028 0.000 0.647 48 A CB -0.663 18.341 19.000 0.007 0.000 0.821 48 A HN 0.539 nan 8.150 nan 0.000 0.457 49 I N -1.814 118.782 120.570 0.043 0.000 3.228 49 I HA -0.045 4.125 4.170 0.000 0.000 0.279 49 I C 2.309 178.475 176.117 0.081 0.000 1.221 49 I CA 0.885 62.224 61.300 0.064 0.000 1.458 49 I CB -0.091 37.930 38.000 0.035 0.000 1.105 49 I HN 0.273 nan 8.210 nan 0.000 0.445 50 E N 1.500 121.734 120.200 0.056 0.000 2.072 50 E HA -0.139 4.211 4.350 0.000 0.000 0.190 50 E C 1.900 178.529 176.600 0.048 0.000 0.982 50 E CA 1.290 57.717 56.400 0.045 0.000 0.803 50 E CB 0.037 29.755 29.700 0.029 0.000 0.755 50 E HN 0.320 nan 8.360 nan 0.000 0.453 51 N N -0.559 118.176 118.700 0.059 0.000 2.109 51 N HA -0.164 4.576 4.740 0.000 0.000 0.188 51 N C 1.719 177.268 175.510 0.065 0.000 1.034 51 N CA 1.107 54.189 53.050 0.053 0.000 0.846 51 N CB -0.655 37.865 38.487 0.055 0.000 1.010 51 N HN 0.236 nan 8.380 nan 0.000 0.425 52 Y N 2.038 122.333 120.300 -0.008 0.000 2.384 52 Y HA -0.074 4.476 4.550 0.000 0.000 0.289 52 Y C 1.564 177.456 175.900 -0.012 0.000 1.152 52 Y CA 1.343 59.433 58.100 -0.016 0.000 1.258 52 Y CB -0.038 38.408 38.460 -0.022 0.000 0.979 52 Y HN 0.078 nan 8.280 nan 0.000 0.549 53 N N -0.192 118.543 118.700 0.059 0.000 2.388 53 N HA -0.077 4.663 4.740 0.000 0.000 0.176 53 N C 1.501 176.989 175.510 -0.037 0.000 1.062 53 N CA 1.053 54.103 53.050 0.001 0.000 0.895 53 N CB -0.137 38.397 38.487 0.078 0.000 1.018 53 N HN 0.705 nan 8.380 nan 0.000 0.456 54 Q N 0.038 119.824 119.800 -0.024 0.000 2.424 54 Q HA 0.071 4.411 4.340 0.000 0.000 0.204 54 Q C 1.683 177.659 176.000 -0.040 0.000 0.933 54 Q CA 0.507 56.297 55.803 -0.020 0.000 0.929 54 Q CB 0.070 28.806 28.738 -0.003 0.000 1.037 54 Q HN 0.171 nan 8.270 nan 0.000 0.511 55 L N 0.638 121.810 121.223 -0.086 0.000 2.189 55 L HA 0.198 4.538 4.340 0.000 0.000 0.199 55 L C 2.087 178.882 176.870 -0.124 0.000 1.074 55 L CA 1.492 56.272 54.840 -0.100 0.000 0.783 55 L CB -0.245 41.730 42.059 -0.140 0.000 0.955 55 L HN -0.033 nan 8.230 nan 0.000 0.460 56 K N 0.512 120.749 120.400 -0.271 0.000 2.360 56 K HA -0.229 4.091 4.320 0.000 0.000 0.201 56 K C 1.976 178.549 176.600 -0.046 0.000 1.046 56 K CA 1.635 57.774 56.287 -0.247 0.000 0.940 56 K CB -0.279 31.980 32.500 -0.402 0.000 0.748 56 K HN 0.656 nan 8.250 nan 0.000 0.465 57 E N -0.295 119.878 120.200 -0.045 0.000 2.112 57 E HA -0.140 4.210 4.350 0.000 0.000 0.190 57 E C 0.600 177.204 176.600 0.007 0.000 0.979 57 E CA 1.160 57.555 56.400 -0.009 0.000 0.814 57 E CB 0.115 29.807 29.700 -0.014 0.000 0.762 57 E HN 0.331 nan 8.360 nan 0.000 0.460 58 D N -0.574 119.833 120.400 0.011 0.000 2.354 58 D HA -0.062 4.578 4.640 0.000 0.000 0.209 58 D C 1.266 177.589 176.300 0.038 0.000 1.015 58 D CA 0.178 54.187 54.000 0.014 0.000 0.867 58 D CB 0.027 40.832 40.800 0.008 0.000 0.933 58 D HN 0.259 nan 8.370 nan 0.000 0.520 59 Y N 2.375 122.632 120.300 -0.072 0.000 2.130 59 Y HA -0.104 4.446 4.550 0.000 0.000 0.287 59 Y C 1.894 177.766 175.900 -0.046 0.000 1.124 59 Y CA 1.480 59.541 58.100 -0.065 0.000 1.118 59 Y CB -0.194 38.211 38.460 -0.092 0.000 0.994 59 Y HN -0.154 nan 8.280 nan 0.000 0.497 60 N N -0.621 118.098 118.700 0.032 0.000 2.244 60 N HA -0.149 4.591 4.740 0.000 0.000 0.183 60 N C 1.740 177.190 175.510 -0.100 0.000 1.016 60 N CA 1.624 54.632 53.050 -0.070 0.000 0.866 60 N CB -0.553 37.959 38.487 0.041 0.000 0.980 60 N HN 0.389 nan 8.380 nan 0.000 0.430 61 T N 1.695 116.213 114.554 -0.061 0.000 2.699 61 T HA -0.113 4.237 4.350 0.000 0.000 0.268 61 T C 1.910 176.561 174.700 -0.083 0.000 1.036 61 T CA 1.008 63.075 62.100 -0.054 0.000 1.147 61 T CB -0.040 68.808 68.868 -0.033 0.000 0.862 61 T HN 0.030 nan 8.240 nan 0.000 0.446 62 L N 0.510 121.657 121.223 -0.126 0.000 2.034 62 L HA 0.168 4.508 4.340 0.000 0.000 0.203 62 L C 2.379 179.151 176.870 -0.165 0.000 1.074 62 L CA 1.533 56.292 54.840 -0.136 0.000 0.748 62 L CB -0.631 41.340 42.059 -0.147 0.000 0.905 62 L HN 0.053 nan 8.230 nan 0.000 0.439 63 K N -0.402 119.840 120.400 -0.264 0.000 2.242 63 K HA -0.262 4.058 4.320 0.000 0.000 0.206 63 K C 2.174 178.698 176.600 -0.128 0.000 1.045 63 K CA 1.526 57.675 56.287 -0.230 0.000 0.930 63 K CB -0.064 32.252 32.500 -0.307 0.000 0.726 63 K HN 0.266 nan 8.250 nan 0.000 0.462 64 R N 0.332 120.770 120.500 -0.104 0.000 2.055 64 R HA -0.124 4.216 4.340 0.000 0.000 0.226 64 R C 2.272 178.540 176.300 -0.054 0.000 1.135 64 R CA 1.646 57.708 56.100 -0.064 0.000 0.959 64 R CB -0.202 30.068 30.300 -0.050 0.000 0.854 64 R HN 0.411 nan 8.270 nan 0.000 0.431 65 E N 0.995 121.161 120.200 -0.057 0.000 2.268 65 E HA -0.177 4.173 4.350 0.000 0.000 0.195 65 E C 1.815 178.387 176.600 -0.046 0.000 0.995 65 E CA 0.827 57.200 56.400 -0.045 0.000 0.836 65 E CB -0.129 29.545 29.700 -0.043 0.000 0.763 65 E HN 0.209 nan 8.360 nan 0.000 0.491 66 L N 0.863 122.050 121.223 -0.059 0.000 2.179 66 L HA 0.031 4.371 4.340 0.000 0.000 0.208 66 L C 2.347 179.192 176.870 -0.042 0.000 1.096 66 L CA 1.441 56.249 54.840 -0.053 0.000 0.779 66 L CB -0.252 41.766 42.059 -0.070 0.000 0.922 66 L HN 0.143 nan 8.230 nan 0.000 0.443 67 S N -1.013 114.660 115.700 -0.044 0.000 2.555 67 S HA -0.096 4.374 4.470 0.000 0.000 0.230 67 S C 1.315 175.900 174.600 -0.025 0.000 0.978 67 S CA 0.949 59.130 58.200 -0.032 0.000 0.934 67 S CB -0.449 62.733 63.200 -0.031 0.000 0.766 67 S HN 0.549 nan 8.310 nan 0.000 0.533 68 D N 0.473 120.857 120.400 -0.027 0.000 2.354 68 D HA 0.121 4.761 4.640 0.000 0.000 0.209 68 D C 1.739 178.028 176.300 -0.020 0.000 1.015 68 D CA 0.210 54.197 54.000 -0.022 0.000 0.867 68 D CB 0.175 40.961 40.800 -0.023 0.000 0.933 68 D HN 0.252 nan 8.370 nan 0.000 0.520 69 R N 0.485 120.972 120.500 -0.022 0.000 2.206 69 R HA 0.081 4.421 4.340 0.000 0.000 0.198 69 R C 1.186 177.476 176.300 -0.016 0.000 0.986 69 R CA 0.321 56.410 56.100 -0.019 0.000 1.029 69 R CB -0.199 30.088 30.300 -0.021 0.000 0.966 69 R HN 0.109 nan 8.270 nan 0.000 0.487 70 D N 0.799 121.189 120.400 -0.017 0.000 2.317 70 D HA -0.100 4.540 4.640 0.000 0.000 0.211 70 D C 1.115 177.408 176.300 -0.012 0.000 0.966 70 D CA 0.855 54.846 54.000 -0.014 0.000 0.876 70 D CB 0.126 40.917 40.800 -0.015 0.000 0.927 70 D HN 0.171 nan 8.370 nan 0.000 0.519 71 D N 0.577 120.969 120.400 -0.013 0.000 2.137 71 D HA -0.110 4.530 4.640 0.000 0.000 0.202 71 D C 1.873 178.167 176.300 -0.010 0.000 0.970 71 D CA 0.870 54.864 54.000 -0.011 0.000 0.837 71 D CB 0.380 41.173 40.800 -0.012 0.000 0.981 71 D HN -0.057 nan 8.370 nan 0.000 0.475 72 E N 0.096 120.290 120.200 -0.010 0.000 2.028 72 E HA -0.103 4.247 4.350 0.000 0.000 0.191 72 E C 2.459 179.054 176.600 -0.008 0.000 0.988 72 E CA 0.622 57.017 56.400 -0.009 0.000 0.799 72 E CB -0.486 29.208 29.700 -0.010 0.000 0.755 72 E HN 0.201 nan 8.360 nan 0.000 0.447 73 V N 1.739 121.647 119.914 -0.009 0.000 2.380 73 V HA -0.264 3.856 4.120 0.000 0.000 0.251 73 V C 2.107 178.197 176.094 -0.006 0.000 1.063 73 V CA 1.940 64.236 62.300 -0.007 0.000 1.055 73 V CB -0.408 31.410 31.823 -0.008 0.000 0.657 73 V HN 0.222 nan 8.190 nan 0.000 0.455 74 K N -0.941 119.455 120.400 -0.007 0.000 2.361 74 K HA 0.082 4.402 4.320 0.000 0.000 0.196 74 K C 2.284 178.881 176.600 -0.005 0.000 1.039 74 K CA 0.294 56.578 56.287 -0.006 0.000 1.001 74 K CB 0.015 32.511 32.500 -0.006 0.000 0.795 74 K HN 0.361 nan 8.250 nan 0.000 0.495 75 R N 0.311 120.808 120.500 -0.006 0.000 2.112 75 R HA 0.147 4.487 4.340 0.000 0.000 0.216 75 R C 2.008 178.305 176.300 -0.005 0.000 1.080 75 R CA 0.571 56.668 56.100 -0.005 0.000 0.996 75 R CB 0.106 30.403 30.300 -0.006 0.000 0.902 75 R HN 0.101 nan 8.270 nan 0.000 0.449 76 L N -0.262 120.958 121.223 -0.005 0.000 2.162 76 L HA 0.038 4.378 4.340 0.000 0.000 0.205 76 L C 2.235 179.102 176.870 -0.004 0.000 1.086 76 L CA 0.532 55.370 54.840 -0.005 0.000 0.778 76 L CB -0.136 41.920 42.059 -0.005 0.000 0.928 76 L HN -0.024 nan 8.230 nan 0.000 0.446 77 R N 0.610 121.107 120.500 -0.004 0.000 2.357 77 R HA -0.113 4.227 4.340 0.000 0.000 0.202 77 R C 1.723 178.021 176.300 -0.003 0.000 1.047 77 R CA 0.989 57.087 56.100 -0.004 0.000 1.034 77 R CB -0.165 30.133 30.300 -0.004 0.000 0.875 77 R HN 0.417 nan 8.270 nan 0.000 0.473 78 E N -0.815 119.383 120.200 -0.003 0.000 2.094 78 E HA -0.042 4.308 4.350 0.000 0.000 0.193 78 E C 1.032 177.630 176.600 -0.003 0.000 0.950 78 E CA 0.605 57.003 56.400 -0.003 0.000 0.842 78 E CB 0.078 29.776 29.700 -0.003 0.000 0.816 78 E HN 0.316 nan 8.360 nan 0.000 0.465 79 D N 1.387 121.785 120.400 -0.003 0.000 2.126 79 D HA -0.203 4.437 4.640 0.000 0.000 0.190 79 D C 2.031 178.329 176.300 -0.003 0.000 1.001 79 D CA 1.066 55.065 54.000 -0.003 0.000 0.841 79 D CB -0.163 40.635 40.800 -0.003 0.000 0.949 79 D HN 0.107 nan 8.370 nan 0.000 0.446 80 I N 1.651 122.219 120.570 -0.003 0.000 2.045 80 I HA -0.266 3.904 4.170 0.000 0.000 0.233 80 I C 2.754 178.869 176.117 -0.003 0.000 1.048 80 I CA 1.099 62.397 61.300 -0.003 0.000 1.313 80 I CB -1.644 36.354 38.000 -0.003 0.000 1.043 80 I HN -0.077 nan 8.210 nan 0.000 0.393 81 A N 0.527 123.345 122.820 -0.002 0.000 1.971 81 A HA -0.326 3.994 4.320 0.000 0.000 0.222 81 A C 2.310 179.893 177.584 -0.002 0.000 1.182 81 A CA 2.725 54.760 52.037 -0.002 0.000 0.649 81 A CB -0.651 18.348 19.000 -0.002 0.000 0.818 81 A HN 0.457 nan 8.150 nan 0.000 0.458 82 K N -0.085 120.314 120.400 -0.002 0.000 1.968 82 K HA -0.106 4.214 4.320 0.000 0.000 0.215 82 K C 1.871 178.470 176.600 -0.002 0.000 1.040 82 K CA 1.964 58.250 56.287 -0.002 0.000 0.959 82 K CB -0.593 31.906 32.500 -0.002 0.000 0.740 82 K HN 0.529 nan 8.250 nan 0.000 0.443 83 E N 0.316 120.515 120.200 -0.002 0.000 2.114 83 E HA -0.233 4.117 4.350 0.000 0.000 0.199 83 E C 1.948 178.547 176.600 -0.002 0.000 1.008 83 E CA 1.211 57.609 56.400 -0.002 0.000 0.810 83 E CB -0.247 29.452 29.700 -0.002 0.000 0.739 83 E HN 0.331 nan 8.360 nan 0.000 0.456 84 N N 0.785 119.484 118.700 -0.002 0.000 2.205 84 N HA -0.172 4.568 4.740 0.000 0.000 0.186 84 N C 1.374 176.882 175.510 -0.002 0.000 1.015 84 N CA 1.107 54.156 53.050 -0.002 0.000 0.862 84 N CB 0.032 38.517 38.487 -0.002 0.000 0.986 84 N HN 0.339 nan 8.380 nan 0.000 0.429 85 E N -0.165 120.034 120.200 -0.002 0.000 2.385 85 E HA 0.073 4.423 4.350 0.000 0.000 0.194 85 E C 1.745 178.344 176.600 -0.002 0.000 1.013 85 E CA 0.051 56.450 56.400 -0.002 0.000 0.866 85 E CB 0.269 29.968 29.700 -0.002 0.000 0.832 85 E HN 0.298 nan 8.360 nan 0.000 0.500 86 L N 0.418 121.640 121.223 -0.002 0.000 2.270 86 L HA 0.025 4.365 4.340 0.000 0.000 0.210 86 L C 2.115 178.984 176.870 -0.002 0.000 1.104 86 L CA 0.451 55.290 54.840 -0.002 0.000 0.804 86 L CB 0.092 42.150 42.059 -0.002 0.000 0.937 86 L HN 0.009 nan 8.230 nan 0.000 0.450 87 R N -1.090 119.409 120.500 -0.002 0.000 2.300 87 R HA 0.083 4.423 4.340 0.000 0.000 0.199 87 R C 1.845 178.144 176.300 -0.002 0.000 0.920 87 R CA 0.471 56.570 56.100 -0.002 0.000 1.046 87 R CB -0.183 30.116 30.300 -0.002 0.000 0.984 87 R HN 0.220 nan 8.270 nan 0.000 0.493 88 T N 1.295 115.848 114.554 -0.002 0.000 2.812 88 T HA -0.035 4.315 4.350 0.000 0.000 0.264 88 T C 1.708 176.407 174.700 -0.002 0.000 1.042 88 T CA 1.113 63.212 62.100 -0.002 0.000 1.140 88 T CB 0.144 69.011 68.868 -0.002 0.000 0.870 88 T HN 0.239 nan 8.240 nan 0.000 0.445 89 K N 1.261 121.660 120.400 -0.002 0.000 2.103 89 K HA 0.173 4.493 4.320 0.000 0.000 0.204 89 K C 2.280 178.879 176.600 -0.002 0.000 1.052 89 K CA 0.913 57.199 56.287 -0.002 0.000 0.945 89 K CB -0.097 32.402 32.500 -0.001 0.000 0.722 89 K HN 0.205 nan 8.250 nan 0.000 0.443 90 A N 1.169 123.988 122.820 -0.002 0.000 2.255 90 A HA -0.104 4.216 4.320 0.000 0.000 0.206 90 A C 1.537 179.120 177.584 -0.002 0.000 1.193 90 A CA 0.911 52.946 52.037 -0.002 0.000 0.794 90 A CB -0.261 18.738 19.000 -0.002 0.000 0.794 90 A HN 0.325 nan 8.150 nan 0.000 0.481 91 E N -1.183 119.015 120.200 -0.002 0.000 2.485 91 E HA 0.044 4.394 4.350 0.000 0.000 0.213 91 E C 1.335 177.934 176.600 -0.003 0.000 0.923 91 E CA 0.153 56.551 56.400 -0.003 0.000 1.054 91 E CB 0.337 30.035 29.700 -0.003 0.000 1.077 91 E HN 0.709 nan 8.360 nan 0.000 0.509 92 E N 0.695 120.894 120.200 -0.002 0.000 2.216 92 E HA -0.099 4.251 4.350 0.000 0.000 0.192 92 E C 1.687 178.285 176.600 -0.002 0.000 0.973 92 E CA 0.749 57.148 56.400 -0.002 0.000 0.851 92 E CB 0.203 29.902 29.700 -0.002 0.000 0.804 92 E HN 0.302 nan 8.360 nan 0.000 0.477 93 E N 1.443 121.642 120.200 -0.002 0.000 2.150 93 E HA -0.103 4.247 4.350 0.000 0.000 0.193 93 E C 2.056 178.654 176.600 -0.002 0.000 0.985 93 E CA 0.970 57.369 56.400 -0.002 0.000 0.814 93 E CB -0.140 29.559 29.700 -0.002 0.000 0.752 93 E HN 0.134 nan 8.360 nan 0.000 0.466 94 A N 1.933 124.751 122.820 -0.003 0.000 1.898 94 A HA -0.172 4.148 4.320 0.000 0.000 0.216 94 A C 1.985 179.567 177.584 -0.004 0.000 1.181 94 A CA 1.532 53.566 52.037 -0.004 0.000 0.620 94 A CB -0.381 18.616 19.000 -0.004 0.000 0.819 94 A HN 0.167 nan 8.150 nan 0.000 0.442 95 D N -1.090 119.308 120.400 -0.004 0.000 2.363 95 D HA 0.040 4.680 4.640 0.000 0.000 0.226 95 D C 1.476 177.773 176.300 -0.004 0.000 1.020 95 D CA 0.590 54.587 54.000 -0.005 0.000 0.892 95 D CB 0.195 40.992 40.800 -0.004 0.000 0.900 95 D HN 0.530 nan 8.370 nan 0.000 0.531 96 K N -0.847 119.551 120.400 -0.003 0.000 2.309 96 K HA 0.194 4.514 4.320 0.000 0.000 0.210 96 K C 2.101 178.699 176.600 -0.002 0.000 1.114 96 K CA -0.199 56.087 56.287 -0.003 0.000 0.912 96 K CB 0.286 32.785 32.500 -0.002 0.000 1.198 96 K HN -0.030 nan 8.250 nan 0.000 0.471 97 L N 1.587 122.809 121.223 -0.002 0.000 2.141 97 L HA -0.123 4.217 4.340 0.000 0.000 0.209 97 L C 1.190 178.058 176.870 -0.003 0.000 1.094 97 L CA 1.138 55.977 54.840 -0.002 0.000 0.763 97 L CB -0.331 41.727 42.059 -0.001 0.000 0.908 97 L HN 0.190 nan 8.230 nan 0.000 0.437 98 N N -0.652 118.046 118.700 -0.004 0.000 2.461 98 N HA -0.060 4.680 4.740 0.000 0.000 0.188 98 N C 1.065 176.571 175.510 -0.007 0.000 1.134 98 N CA 0.523 53.570 53.050 -0.006 0.000 0.878 98 N CB 0.241 38.724 38.487 -0.007 0.000 0.972 98 N HN 0.056 nan 8.380 nan 0.000 0.456 99 K N -0.334 120.062 120.400 -0.006 0.000 2.402 99 K HA 0.155 4.475 4.320 0.000 0.000 0.204 99 K C 0.789 177.386 176.600 -0.005 0.000 1.056 99 K CA 0.124 56.407 56.287 -0.007 0.000 1.069 99 K CB 1.101 33.597 32.500 -0.006 0.000 0.888 99 K HN 0.329 nan 8.250 nan 0.000 0.546 100 E N 0.263 120.461 120.200 -0.003 0.000 2.330 100 E HA 0.013 4.363 4.350 0.000 0.000 0.200 100 E C 1.339 177.940 176.600 0.001 0.000 0.922 100 E CA 0.284 56.684 56.400 -0.000 0.000 0.935 100 E CB 0.589 30.289 29.700 0.000 0.000 0.917 100 E HN -0.139 nan 8.360 nan 0.000 0.491 101 V N 1.755 121.668 119.914 -0.001 0.000 2.488 101 V HA -0.160 3.960 4.120 0.000 0.000 0.246 101 V C 2.289 178.381 176.094 -0.002 0.000 1.046 101 V CA 1.950 64.251 62.300 0.000 0.000 1.053 101 V CB -0.289 31.534 31.823 -0.001 0.000 0.679 101 V HN 0.347 nan 8.190 nan 0.000 0.458 102 E N -0.152 120.043 120.200 -0.008 0.000 2.331 102 E HA -0.264 4.086 4.350 0.000 0.000 0.199 102 E C 1.543 178.136 176.600 -0.011 0.000 1.008 102 E CA 1.347 57.738 56.400 -0.015 0.000 0.843 102 E CB 0.038 29.727 29.700 -0.019 0.000 0.761 102 E HN 0.617 nan 8.360 nan 0.000 0.507 103 D N -0.029 120.370 120.400 -0.002 0.000 2.201 103 D HA -0.027 4.613 4.640 0.000 0.000 0.209 103 D C 2.070 178.379 176.300 0.015 0.000 0.961 103 D CA 0.399 54.402 54.000 0.005 0.000 0.861 103 D CB 0.045 40.848 40.800 0.005 0.000 0.997 103 D HN 0.261 nan 8.370 nan 0.000 0.486 104 L N 0.787 122.019 121.223 0.015 0.000 2.141 104 L HA -0.105 4.235 4.340 0.000 0.000 0.209 104 L C 2.485 179.375 176.870 0.033 0.000 1.094 104 L CA 0.904 55.758 54.840 0.023 0.000 0.763 104 L CB -0.370 41.700 42.059 0.018 0.000 0.908 104 L HN 0.003 nan 8.230 nan 0.000 0.437 105 T N -0.214 114.355 114.554 0.025 0.000 2.746 105 T HA -0.138 4.212 4.350 0.000 0.000 0.267 105 T C 1.912 176.640 174.700 0.047 0.000 1.039 105 T CA 1.416 63.534 62.100 0.030 0.000 1.142 105 T CB -0.037 68.832 68.868 0.002 0.000 0.866 105 T HN 0.446 nan 8.240 nan 0.000 0.444 106 A N 0.339 123.173 122.820 0.023 0.000 1.929 106 A HA 0.036 4.356 4.320 0.000 0.000 0.216 106 A C 2.440 180.087 177.584 0.106 0.000 1.176 106 A CA 1.699 53.755 52.037 0.032 0.000 0.628 106 A CB -0.733 18.263 19.000 -0.006 0.000 0.816 106 A HN 0.437 nan 8.150 nan 0.000 0.444 107 S N -1.189 114.555 115.700 0.074 0.000 2.515 107 S HA 0.001 4.471 4.470 0.000 0.000 0.231 107 S C 1.647 176.293 174.600 0.076 0.000 0.987 107 S CA 1.001 59.243 58.200 0.070 0.000 0.936 107 S CB -0.406 62.819 63.200 0.041 0.000 0.766 107 S HN 0.441 nan 8.310 nan 0.000 0.528 108 L N 0.229 121.510 121.223 0.097 0.000 2.130 108 L HA 0.362 4.702 4.340 0.000 0.000 0.200 108 L C 1.749 178.690 176.870 0.118 0.000 1.075 108 L CA 1.461 56.352 54.840 0.086 0.000 0.768 108 L CB -0.905 41.205 42.059 0.084 0.000 0.933 108 L HN 0.391 nan 8.230 nan 0.000 0.451 109 F N 0.511 120.461 119.950 -0.001 0.000 2.287 109 F HA -0.248 4.279 4.527 -0.000 0.000 0.301 109 F C 1.795 177.594 175.800 -0.002 0.000 1.069 109 F CA 1.824 59.824 58.000 -0.001 0.000 1.372 109 F CB -0.110 38.889 39.000 -0.001 0.000 1.056 109 F HN 0.283 nan 8.300 nan 0.000 0.523 110 D N -0.423 120.060 120.400 0.139 0.000 2.216 110 D HA -0.086 4.554 4.640 0.000 0.000 0.208 110 D C 2.026 178.314 176.300 -0.019 0.000 0.960 110 D CA 0.646 54.678 54.000 0.052 0.000 0.861 110 D CB -0.267 40.586 40.800 0.088 0.000 0.985 110 D HN 0.301 nan 8.370 nan 0.000 0.493 111 E N 1.131 121.329 120.200 -0.004 0.000 2.204 111 E HA -0.030 4.320 4.350 0.000 0.000 0.194 111 E C 1.942 178.512 176.600 -0.049 0.000 0.989 111 E CA 0.286 56.676 56.400 -0.018 0.000 0.824 111 E CB -0.046 29.654 29.700 -0.001 0.000 0.756 111 E HN 0.173 nan 8.360 nan 0.000 0.477 112 A N 1.465 124.235 122.820 -0.083 0.000 2.014 112 A HA -0.141 4.179 4.320 0.000 0.000 0.218 112 A C 1.883 179.371 177.584 -0.160 0.000 1.163 112 A CA 0.995 52.959 52.037 -0.121 0.000 0.652 112 A CB -0.248 18.656 19.000 -0.161 0.000 0.808 112 A HN 0.128 nan 8.150 nan 0.000 0.449 113 N N 1.059 119.642 118.700 -0.197 0.000 2.080 113 N HA -0.127 4.613 4.740 0.000 0.000 0.189 113 N C 1.333 176.783 175.510 -0.099 0.000 1.036 113 N CA 1.402 54.346 53.050 -0.176 0.000 0.846 113 N CB -0.598 37.789 38.487 -0.166 0.000 1.015 113 N HN 0.479 nan 8.380 nan 0.000 0.423 114 N N 1.172 119.830 118.700 -0.070 0.000 2.149 114 N HA -0.142 4.598 4.740 0.000 0.000 0.188 114 N C 1.807 177.292 175.510 -0.041 0.000 1.019 114 N CA 0.553 53.576 53.050 -0.044 0.000 0.857 114 N CB -0.335 38.134 38.487 -0.029 0.000 0.997 114 N HN 0.186 nan 8.380 nan 0.000 0.426 115 L N 1.199 122.394 121.223 -0.046 0.000 1.993 115 L HA -0.033 4.307 4.340 0.000 0.000 0.206 115 L C 2.166 179.014 176.870 -0.038 0.000 1.074 115 L CA 1.238 56.056 54.840 -0.036 0.000 0.746 115 L CB -0.799 41.238 42.059 -0.036 0.000 0.896 115 L HN -0.153 nan 8.230 nan 0.000 0.435 116 V N 0.521 120.402 119.914 -0.055 0.000 2.453 116 V HA -0.326 3.794 4.120 0.000 0.000 0.252 116 V C 2.713 178.780 176.094 -0.045 0.000 1.068 116 V CA 1.591 63.861 62.300 -0.051 0.000 1.070 116 V CB -1.604 30.175 31.823 -0.073 0.000 0.664 116 V HN 0.629 nan 8.190 nan 0.000 0.461 117 A N -0.228 122.561 122.820 -0.051 0.000 1.832 117 A HA -0.251 4.070 4.320 0.000 0.000 0.214 117 A C 2.207 179.773 177.584 -0.031 0.000 1.200 117 A CA 1.689 53.698 52.037 -0.048 0.000 0.610 117 A CB -0.792 18.178 19.000 -0.049 0.000 0.842 117 A HN 0.481 nan 8.150 nan 0.000 0.444 118 D N -0.090 120.297 120.400 -0.022 0.000 2.351 118 D HA -0.020 4.620 4.640 0.000 0.000 0.216 118 D C 1.932 178.234 176.300 0.005 0.000 0.968 118 D CA 0.978 54.973 54.000 -0.008 0.000 0.899 118 D CB -0.031 40.764 40.800 -0.008 0.000 0.907 118 D HN 0.347 nan 8.370 nan 0.000 0.514 119 A N 1.591 124.411 122.820 0.001 0.000 1.824 119 A HA -0.141 4.179 4.320 0.000 0.000 0.215 119 A C 1.461 179.074 177.584 0.047 0.000 1.209 119 A CA 1.179 53.225 52.037 0.016 0.000 0.614 119 A CB -0.582 18.421 19.000 0.005 0.000 0.852 119 A HN 0.387 nan 8.150 nan 0.000 0.447 123 K N -0.198 120.265 120.400 0.106 0.000 2.155 123 K HA -0.009 4.311 4.320 0.000 0.000 0.203 123 K C 0.747 177.370 176.600 0.039 0.000 1.052 123 K CA 1.042 57.381 56.287 0.088 0.000 0.948 123 K CB 0.132 32.731 32.500 0.165 0.000 0.728 123 K HN 0.110 nan 8.250 nan 0.000 0.448 124 Y N -0.811 119.485 120.300 -0.007 0.000 2.507 124 Y HA 0.248 4.798 4.550 -0.000 0.000 0.254 124 Y C 1.546 177.442 175.900 -0.005 0.000 1.171 124 Y CA -0.390 57.706 58.100 -0.006 0.000 1.238 124 Y CB 0.519 38.976 38.460 -0.006 0.000 1.148 124 Y HN 0.003 nan 8.280 nan 0.000 0.525 125 A N -0.501 122.379 122.820 0.100 0.000 1.997 125 A HA 0.095 4.415 4.320 0.000 0.000 0.212 125 A C 1.613 179.209 177.584 0.019 0.000 1.178 125 A CA 0.782 52.853 52.037 0.056 0.000 0.698 125 A CB -0.121 18.906 19.000 0.045 0.000 0.842 125 A HN 0.228 nan 8.150 nan 0.000 0.458 126 I N 0.143 120.711 120.570 -0.002 0.000 3.793 126 I HA 0.056 4.226 4.170 0.000 0.000 0.315 126 I C 1.563 177.649 176.117 -0.052 0.000 1.275 126 I CA 0.673 61.960 61.300 -0.023 0.000 1.214 126 I CB -1.089 36.897 38.000 -0.024 0.000 1.018 126 I HN 0.432 nan 8.210 nan 0.000 0.439 127 E N 1.249 121.403 120.200 -0.078 0.000 2.102 127 E HA -0.014 4.336 4.350 0.000 0.000 0.190 127 E C 2.194 178.755 176.600 -0.065 0.000 0.971 127 E CA 0.589 56.913 56.400 -0.126 0.000 0.821 127 E CB 0.154 29.686 29.700 -0.281 0.000 0.777 127 E HN 0.516 nan 8.360 nan 0.000 0.460 128 I N -0.565 119.991 120.570 -0.023 0.000 3.176 128 I HA -0.069 4.101 4.170 0.000 0.000 0.275 128 I C 2.030 178.143 176.117 -0.006 0.000 1.298 128 I CA 0.391 61.690 61.300 -0.001 0.000 1.445 128 I CB -0.017 37.996 38.000 0.023 0.000 1.075 128 I HN 0.017 nan 8.210 nan 0.000 0.482 129 L N 1.872 123.087 121.223 -0.014 0.000 2.291 129 L HA 0.001 4.341 4.340 0.000 0.000 0.214 129 L C 1.643 178.504 176.870 -0.016 0.000 1.120 129 L CA 1.683 56.515 54.840 -0.012 0.000 0.799 129 L CB -0.876 41.175 42.059 -0.014 0.000 0.925 129 L HN 0.231 nan 8.230 nan 0.000 0.446 130 N N -1.206 117.480 118.700 -0.023 0.000 2.353 130 N HA -0.007 4.733 4.740 0.000 0.000 0.185 130 N C 1.444 176.944 175.510 -0.017 0.000 1.098 130 N CA 0.336 53.373 53.050 -0.023 0.000 0.872 130 N CB 0.150 38.617 38.487 -0.033 0.000 0.970 130 N HN 0.284 nan 8.380 nan 0.000 0.467 131 K N -0.063 120.329 120.400 -0.013 0.000 2.076 131 K HA 0.116 4.436 4.320 0.000 0.000 0.204 131 K C 1.310 177.907 176.600 -0.005 0.000 1.051 131 K CA 0.678 56.960 56.287 -0.007 0.000 0.949 131 K CB 0.252 32.751 32.500 -0.001 0.000 0.726 131 K HN 0.046 nan 8.250 nan 0.000 0.443 132 R N 0.690 121.187 120.500 -0.004 0.000 2.200 132 R HA 0.022 4.362 4.340 0.000 0.000 0.208 132 R C 2.134 178.431 176.300 -0.005 0.000 1.033 132 R CA 0.408 56.506 56.100 -0.003 0.000 1.000 132 R CB -0.523 29.776 30.300 -0.002 0.000 0.906 132 R HN 0.133 nan 8.270 nan 0.000 0.462 133 L N 0.688 121.907 121.223 -0.007 0.000 2.079 133 L HA -0.161 4.179 4.340 0.000 0.000 0.210 133 L C 1.895 178.761 176.870 -0.007 0.000 1.081 133 L CA 1.676 56.511 54.840 -0.008 0.000 0.752 133 L CB -0.385 41.667 42.059 -0.012 0.000 0.896 133 L HN 0.118 nan 8.230 nan 0.000 0.433 134 T N -1.419 113.131 114.554 -0.007 0.000 2.770 134 T HA -0.090 4.260 4.350 0.000 0.000 0.263 134 T C 1.712 176.410 174.700 -0.004 0.000 1.039 134 T CA 1.135 63.232 62.100 -0.006 0.000 1.142 134 T CB -0.091 68.774 68.868 -0.005 0.000 0.868 134 T HN 0.283 nan 8.240 nan 0.000 0.435 135 E N 1.519 121.717 120.200 -0.003 0.000 2.046 135 E HA -0.046 4.304 4.350 0.000 0.000 0.190 135 E C 2.419 179.018 176.600 -0.002 0.000 0.982 135 E CA 0.769 57.168 56.400 -0.002 0.000 0.800 135 E CB -0.353 29.346 29.700 -0.001 0.000 0.756 135 E HN 0.413 nan 8.360 nan 0.000 0.449 136 Q N -0.057 119.742 119.800 -0.002 0.000 2.439 136 Q HA -0.076 4.264 4.340 0.000 0.000 0.211 136 Q C 1.571 177.569 176.000 -0.003 0.000 0.978 136 Q CA 0.657 56.459 55.803 -0.002 0.000 0.897 136 Q CB 0.011 28.747 28.738 -0.003 0.000 0.956 136 Q HN 0.135 nan 8.270 nan 0.000 0.483 137 L N -1.116 120.105 121.223 -0.003 0.000 2.966 137 L HA 0.203 4.543 4.340 0.000 0.000 0.262 137 L C 1.744 178.612 176.870 -0.003 0.000 1.165 137 L CA 0.301 55.139 54.840 -0.003 0.000 0.978 137 L CB 0.290 42.347 42.059 -0.004 0.000 1.337 137 L HN -0.087 nan 8.230 nan 0.000 0.563 138 R N -0.183 120.315 120.500 -0.002 0.000 2.189 138 R HA -0.010 4.330 4.340 0.000 0.000 0.203 138 R C 1.757 178.056 176.300 -0.001 0.000 1.012 138 R CA 1.029 57.127 56.100 -0.002 0.000 1.015 138 R CB 0.356 30.655 30.300 -0.002 0.000 0.938 138 R HN 0.546 nan 8.270 nan 0.000 0.472 139 E N -0.200 120.000 120.200 -0.001 0.000 2.371 139 E HA -0.148 4.202 4.350 0.000 0.000 0.194 139 E C 1.565 178.164 176.600 -0.001 0.000 1.012 139 E CA 0.763 57.163 56.400 -0.001 0.000 0.860 139 E CB 0.153 29.853 29.700 -0.001 0.000 0.811 139 E HN 0.087 nan 8.360 nan 0.000 0.502 140 K N 0.224 120.623 120.400 -0.002 0.000 2.361 140 K HA 0.082 4.402 4.320 0.000 0.000 0.194 140 K C -0.424 176.175 176.600 -0.002 0.000 1.032 140 K CA 0.169 56.455 56.287 -0.002 0.000 1.048 140 K CB 0.480 32.979 32.500 -0.002 0.000 0.842 140 K HN 0.013 nan 8.250 nan 0.000 0.526 144 L N 0.706 121.928 121.223 -0.001 0.000 2.376 144 L HA 0.090 4.430 4.340 0.000 0.000 0.219 144 L C 1.497 178.367 176.870 -0.001 0.000 1.133 144 L CA 1.828 56.668 54.840 -0.001 0.000 0.816 144 L CB -0.530 41.528 42.059 -0.001 0.000 0.933 144 L HN 0.320 nan 8.230 nan 0.000 0.449 145 D N -1.840 118.559 120.400 -0.001 0.000 2.305 145 D HA -0.017 4.623 4.640 0.000 0.000 0.206 145 D C 1.613 177.913 176.300 -0.001 0.000 0.974 145 D CA 1.068 55.067 54.000 -0.001 0.000 0.871 145 D CB 0.518 41.317 40.800 -0.001 0.000 0.947 145 D HN 0.326 nan 8.370 nan 0.000 0.516 146 T N 0.677 115.231 114.554 -0.001 0.000 3.031 146 T HA 0.142 4.492 4.350 0.000 0.000 0.254 146 T C 1.393 176.093 174.700 -0.001 0.000 1.060 146 T CA -0.032 62.067 62.100 -0.001 0.000 1.135 146 T CB 0.701 69.569 68.868 -0.000 0.000 0.896 146 T HN -0.013 nan 8.240 nan 0.000 0.472 147 L N 0.000 121.223 121.223 -0.001 0.000 2.949 147 L HA 0.000 4.340 4.340 0.000 0.000 0.249 147 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 147 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502