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 3foo_1_D DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMCD FAAGFHILVG QIDDALHLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE CHQKYR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 D N 0.149 120.551 120.400 0.004 0.000 2.354 2 D HA 0.414 5.056 4.640 0.004 0.000 0.247 2 D C 1.237 177.550 176.300 0.022 0.000 1.138 2 D CA -0.513 53.493 54.000 0.011 0.000 0.958 2 D CB 0.404 41.211 40.800 0.013 0.000 1.144 2 D HN 0.431 nan 8.370 nan 0.000 0.458 3 L N -0.233 121.014 121.223 0.040 0.000 2.034 3 L HA -0.296 4.047 4.340 0.004 0.000 0.217 3 L C 2.200 179.114 176.870 0.074 0.000 1.077 3 L CA 1.908 56.793 54.840 0.075 0.000 0.769 3 L CB -0.374 41.758 42.059 0.122 0.000 0.890 3 L HN 0.544 nan 8.230 nan 0.000 0.435 4 E N -0.051 120.183 120.200 0.056 0.000 2.070 4 E HA -0.247 4.105 4.350 0.004 0.000 0.197 4 E C 1.818 178.442 176.600 0.040 0.000 1.004 4 E CA 1.755 58.183 56.400 0.047 0.000 0.805 4 E CB -0.113 29.606 29.700 0.031 0.000 0.744 4 E HN 0.516 nan 8.360 nan 0.000 0.451 5 D N -0.130 120.287 120.400 0.030 0.000 2.144 5 D HA -0.103 4.540 4.640 0.004 0.000 0.200 5 D C 1.501 177.816 176.300 0.025 0.000 0.978 5 D CA 0.685 54.698 54.000 0.022 0.000 0.833 5 D CB -0.286 40.522 40.800 0.013 0.000 0.961 5 D HN 0.150 nan 8.370 nan 0.000 0.470 6 N N 0.503 119.217 118.700 0.025 0.000 2.188 6 N HA -0.072 4.671 4.740 0.004 0.000 0.184 6 N C 1.851 177.391 175.510 0.049 0.000 1.018 6 N CA 0.664 53.725 53.050 0.018 0.000 0.858 6 N CB -0.144 38.335 38.487 -0.014 0.000 0.989 6 N HN 0.190 nan 8.380 nan 0.000 0.426 7 M N 1.086 120.734 119.600 0.080 0.000 2.200 7 M HA -0.014 4.469 4.480 0.004 0.000 0.265 7 M C 1.768 178.117 176.300 0.081 0.000 1.066 7 M CA 0.977 56.345 55.300 0.113 0.000 1.127 7 M CB -0.824 31.860 32.600 0.141 0.000 1.379 7 M HN 0.175 nan 8.290 nan 0.000 0.420 8 E N -0.220 120.013 120.200 0.056 0.000 2.085 8 E HA -0.153 4.200 4.350 0.004 0.000 0.194 8 E C 1.922 178.545 176.600 0.038 0.000 0.994 8 E CA 1.743 58.168 56.400 0.042 0.000 0.801 8 E CB -0.165 29.553 29.700 0.030 0.000 0.743 8 E HN 0.482 nan 8.360 nan 0.000 0.453 9 T N 1.643 116.218 114.554 0.034 0.000 2.746 9 T HA -0.146 4.207 4.350 0.004 0.000 0.267 9 T C 1.810 176.531 174.700 0.035 0.000 1.039 9 T CA 0.738 62.855 62.100 0.028 0.000 1.142 9 T CB -0.155 68.724 68.868 0.019 0.000 0.866 9 T HN -0.019 nan 8.240 nan 0.000 0.444 10 L N 1.616 122.869 121.223 0.050 0.000 2.017 10 L HA -0.024 4.318 4.340 0.004 0.000 0.208 10 L C 2.290 179.194 176.870 0.057 0.000 1.073 10 L CA 1.563 56.439 54.840 0.061 0.000 0.745 10 L CB -1.268 40.847 42.059 0.094 0.000 0.894 10 L HN 0.205 nan 8.230 nan 0.000 0.432 11 N N -0.559 118.178 118.700 0.061 0.000 2.080 11 N HA -0.166 4.576 4.740 0.004 0.000 0.189 11 N C 1.498 177.031 175.510 0.038 0.000 1.036 11 N CA 1.327 54.409 53.050 0.054 0.000 0.846 11 N CB -0.043 38.477 38.487 0.056 0.000 1.015 11 N HN 0.257 nan 8.380 nan 0.000 0.423 12 D N -0.147 120.273 120.400 0.032 0.000 2.104 12 D HA -0.119 4.523 4.640 0.004 0.000 0.194 12 D C 1.430 177.743 176.300 0.021 0.000 0.994 12 D CA 1.154 55.168 54.000 0.024 0.000 0.830 12 D CB -0.600 40.212 40.800 0.020 0.000 0.959 12 D HN 0.382 nan 8.370 nan 0.000 0.452 13 N N -0.072 118.641 118.700 0.022 0.000 2.270 13 N HA -0.071 4.671 4.740 0.004 0.000 0.181 13 N C 1.662 177.183 175.510 0.019 0.000 1.016 13 N CA 0.079 53.140 53.050 0.019 0.000 0.870 13 N CB -0.078 38.420 38.487 0.018 0.000 0.979 13 N HN -0.025 nan 8.380 nan 0.000 0.431 14 L N 1.731 122.968 121.223 0.023 0.000 1.990 14 L HA -0.215 4.128 4.340 0.004 0.000 0.213 14 L C 1.714 178.595 176.870 0.017 0.000 1.072 14 L CA 1.799 56.652 54.840 0.021 0.000 0.755 14 L CB -0.396 41.679 42.059 0.026 0.000 0.889 14 L HN 0.098 nan 8.230 nan 0.000 0.432 15 K N -1.535 118.876 120.400 0.019 0.000 2.063 15 K HA -0.168 4.154 4.320 0.004 0.000 0.208 15 K C 1.957 178.564 176.600 0.012 0.000 1.048 15 K CA 1.524 57.820 56.287 0.015 0.000 0.928 15 K CB -0.481 32.028 32.500 0.016 0.000 0.713 15 K HN 0.211 nan 8.250 nan 0.000 0.442 16 V N 2.044 121.966 119.914 0.012 0.000 2.255 16 V HA -0.278 3.844 4.120 0.004 0.000 0.247 16 V C 2.221 178.320 176.094 0.009 0.000 1.051 16 V CA 1.821 64.127 62.300 0.010 0.000 1.018 16 V CB -0.418 31.411 31.823 0.010 0.000 0.641 16 V HN 0.278 nan 8.190 nan 0.000 0.445 17 I N -0.144 120.431 120.570 0.009 0.000 2.151 17 I HA -0.322 3.850 4.170 0.004 0.000 0.243 17 I C 2.535 178.657 176.117 0.008 0.000 1.080 17 I CA 1.923 63.228 61.300 0.008 0.000 1.339 17 I CB -0.579 37.427 38.000 0.009 0.000 1.039 17 I HN 0.430 nan 8.210 nan 0.000 0.409 18 E N 0.853 121.058 120.200 0.008 0.000 2.160 18 E HA -0.231 4.122 4.350 0.004 0.000 0.195 18 E C 1.611 178.214 176.600 0.006 0.000 0.991 18 E CA 1.138 57.543 56.400 0.008 0.000 0.810 18 E CB -0.085 29.620 29.700 0.009 0.000 0.742 18 E HN 0.535 nan 8.360 nan 0.000 0.466 19 K N 0.101 120.505 120.400 0.007 0.000 2.372 19 K HA 0.252 4.574 4.320 0.004 0.000 0.200 19 K C 0.058 176.661 176.600 0.005 0.000 1.022 19 K CA -0.306 55.984 56.287 0.006 0.000 1.125 19 K CB 1.113 33.617 32.500 0.006 0.000 0.855 19 K HN -0.042 nan 8.250 nan 0.000 0.524 20 A N 1.322 124.145 122.820 0.005 0.000 2.425 20 A HA 0.067 4.389 4.320 0.004 0.000 0.249 20 A C 0.103 177.688 177.584 0.003 0.000 1.084 20 A CA -0.199 51.840 52.037 0.004 0.000 0.781 20 A CB 0.330 19.332 19.000 0.004 0.000 1.019 20 A HN 0.055 nan 8.150 nan 0.000 0.490 21 D N 0.062 120.463 120.400 0.002 0.000 2.323 21 D HA 0.052 4.695 4.640 0.004 0.000 0.218 21 D C 0.285 176.586 176.300 0.001 0.000 0.973 21 D CA 1.288 55.289 54.000 0.002 0.000 0.890 21 D CB 0.066 40.867 40.800 0.001 0.000 1.011 21 D HN 0.812 nan 8.370 nan 0.000 0.499 22 N N -1.073 117.628 118.700 0.001 0.000 2.469 22 N HA 0.509 5.251 4.740 0.004 0.000 0.286 22 N C 0.505 176.015 175.510 -0.001 0.000 1.275 22 N CA -0.445 52.605 53.050 -0.000 0.000 0.790 22 N CB 1.231 39.717 38.487 -0.001 0.000 1.446 22 N HN -0.172 nan 8.380 nan 0.000 0.501 23 A N 0.181 123.000 122.820 -0.002 0.000 1.902 23 A HA -0.005 4.318 4.320 0.004 0.000 0.217 23 A C 2.127 179.708 177.584 -0.004 0.000 1.181 23 A CA 2.101 54.136 52.037 -0.003 0.000 0.623 23 A CB -1.644 17.352 19.000 -0.007 0.000 0.818 23 A HN 0.868 nan 8.150 nan 0.000 0.443 24 A N -0.716 122.101 122.820 -0.005 0.000 1.940 24 A HA -0.249 4.073 4.320 0.004 0.000 0.219 24 A C 2.111 179.694 177.584 -0.002 0.000 1.176 24 A CA 1.843 53.877 52.037 -0.005 0.000 0.631 24 A CB -0.570 18.427 19.000 -0.005 0.000 0.814 24 A HN 0.679 nan 8.150 nan 0.000 0.446 25 Q N -0.689 119.111 119.800 -0.001 0.000 2.046 25 Q HA -0.099 4.243 4.340 0.004 0.000 0.200 25 Q C 2.151 178.152 176.000 0.002 0.000 0.975 25 Q CA 1.627 57.431 55.803 0.001 0.000 0.836 25 Q CB -0.364 28.375 28.738 0.002 0.000 0.896 25 Q HN 0.479 nan 8.270 nan 0.000 0.428 26 V N 1.348 121.264 119.914 0.003 0.000 2.295 26 V HA -0.294 3.829 4.120 0.004 0.000 0.246 26 V C 2.262 178.359 176.094 0.004 0.000 1.049 26 V CA 1.913 64.216 62.300 0.004 0.000 1.024 26 V CB -0.514 31.312 31.823 0.005 0.000 0.648 26 V HN 0.320 nan 8.190 nan 0.000 0.447 27 K N -0.198 120.203 120.400 0.001 0.000 2.057 27 K HA -0.262 4.060 4.320 0.004 0.000 0.207 27 K C 1.954 178.554 176.600 0.001 0.000 1.049 27 K CA 2.024 58.310 56.287 -0.000 0.000 0.931 27 K CB -0.241 32.256 32.500 -0.005 0.000 0.714 27 K HN 0.521 nan 8.250 nan 0.000 0.440 28 D N -0.068 120.332 120.400 0.001 0.000 2.123 28 D HA -0.072 4.571 4.640 0.004 0.000 0.200 28 D C 1.646 177.948 176.300 0.003 0.000 0.976 28 D CA 1.338 55.339 54.000 0.001 0.000 0.831 28 D CB 0.018 40.819 40.800 0.001 0.000 0.974 28 D HN 0.273 nan 8.370 nan 0.000 0.469 29 A N 0.152 122.975 122.820 0.005 0.000 1.898 29 A HA -0.065 4.258 4.320 0.004 0.000 0.216 29 A C 2.446 180.035 177.584 0.009 0.000 1.181 29 A CA 1.042 53.083 52.037 0.007 0.000 0.620 29 A CB -0.871 18.134 19.000 0.008 0.000 0.819 29 A HN 0.356 nan 8.150 nan 0.000 0.442 30 L N -0.638 120.590 121.223 0.008 0.000 2.083 30 L HA -0.163 4.179 4.340 0.004 0.000 0.209 30 L C 2.813 179.688 176.870 0.008 0.000 1.083 30 L CA 1.743 56.589 54.840 0.009 0.000 0.752 30 L CB -0.730 41.335 42.059 0.009 0.000 0.899 30 L HN 0.367 nan 8.230 nan 0.000 0.433 31 T N -0.468 114.089 114.554 0.005 0.000 2.684 31 T HA -0.216 4.136 4.350 0.004 0.000 0.267 31 T C 1.871 176.572 174.700 0.003 0.000 1.036 31 T CA 1.401 63.503 62.100 0.003 0.000 1.148 31 T CB -0.122 68.746 68.868 0.001 0.000 0.863 31 T HN 0.287 nan 8.240 nan 0.000 0.436 32 K N 0.765 121.167 120.400 0.004 0.000 2.063 32 K HA 0.024 4.346 4.320 0.004 0.000 0.208 32 K C 2.397 179.000 176.600 0.005 0.000 1.048 32 K CA 1.258 57.547 56.287 0.003 0.000 0.928 32 K CB -0.268 32.235 32.500 0.005 0.000 0.713 32 K HN 0.330 nan 8.250 nan 0.000 0.442 33 M N 0.167 119.773 119.600 0.010 0.000 2.159 33 M HA -0.175 4.307 4.480 0.004 0.000 0.263 33 M C 2.358 178.666 176.300 0.013 0.000 1.063 33 M CA 1.479 56.789 55.300 0.017 0.000 1.110 33 M CB -0.240 32.373 32.600 0.021 0.000 1.374 33 M HN 0.112 nan 8.290 nan 0.000 0.411 34 R N 0.105 120.609 120.500 0.008 0.000 2.081 34 R HA -0.123 4.220 4.340 0.004 0.000 0.235 34 R C 2.169 178.464 176.300 -0.007 0.000 1.131 34 R CA 1.646 57.748 56.100 0.005 0.000 0.960 34 R CB -0.196 30.107 30.300 0.003 0.000 0.856 34 R HN 0.386 nan 8.270 nan 0.000 0.436 35 A N 0.170 122.984 122.820 -0.011 0.000 1.930 35 A HA 0.029 4.352 4.320 0.004 0.000 0.215 35 A C 2.207 179.768 177.584 -0.038 0.000 1.176 35 A CA 1.233 53.257 52.037 -0.021 0.000 0.632 35 A CB -0.361 18.630 19.000 -0.014 0.000 0.819 35 A HN 0.434 nan 8.150 nan 0.000 0.445 36 A N -0.011 122.791 122.820 -0.030 0.000 1.930 36 A HA 0.217 4.539 4.320 0.004 0.000 0.217 36 A C 2.439 179.967 177.584 -0.093 0.000 1.175 36 A CA 1.832 53.844 52.037 -0.042 0.000 0.627 36 A CB -0.840 18.155 19.000 -0.009 0.000 0.815 36 A HN 0.935 nan 8.150 nan 0.000 0.443 37 A N -0.280 122.498 122.820 -0.069 0.000 1.898 37 A HA 0.014 4.337 4.320 0.004 0.000 0.216 37 A C 2.135 179.551 177.584 -0.280 0.000 1.181 37 A CA 1.409 53.379 52.037 -0.112 0.000 0.620 37 A CB -0.516 18.518 19.000 0.057 0.000 0.819 37 A HN 0.457 nan 8.150 nan 0.000 0.442 38 L N -0.993 120.141 121.223 -0.148 0.000 2.156 38 L HA -0.125 4.217 4.340 0.004 0.000 0.208 38 L C 2.226 178.993 176.870 -0.172 0.000 1.095 38 L CA 1.413 56.173 54.840 -0.132 0.000 0.770 38 L CB -0.432 41.596 42.059 -0.053 0.000 0.914 38 L HN 0.336 nan 8.230 nan 0.000 0.439 39 D N 0.134 120.440 120.400 -0.158 0.000 2.117 39 D HA -0.125 4.518 4.640 0.004 0.000 0.198 39 D C 2.165 178.345 176.300 -0.200 0.000 0.982 39 D CA 1.195 55.115 54.000 -0.134 0.000 0.828 39 D CB 0.176 40.925 40.800 -0.085 0.000 0.967 39 D HN 0.220 nan 8.370 nan 0.000 0.464 40 A N 0.067 122.679 122.820 -0.346 0.000 2.067 40 A HA -0.170 4.152 4.320 0.004 0.000 0.219 40 A C 2.049 179.210 177.584 -0.706 0.000 1.158 40 A CA 1.321 53.070 52.037 -0.480 0.000 0.661 40 A CB -0.623 18.029 19.000 -0.579 0.000 0.801 40 A HN 0.330 nan 8.150 nan 0.000 0.452 41 Q N -0.009 119.321 119.800 -0.784 0.000 2.224 41 Q HA -0.118 4.224 4.340 0.004 0.000 0.203 41 Q C 1.384 177.364 176.000 -0.034 0.000 0.970 41 Q CA 1.486 57.044 55.803 -0.409 0.000 0.865 41 Q CB -0.060 28.552 28.738 -0.210 0.000 0.922 41 Q HN 0.671 nan 8.270 nan 0.000 0.445 42 K N -0.396 119.971 120.400 -0.055 0.000 2.444 42 K HA 0.182 4.505 4.320 0.004 0.000 0.193 42 K C 0.053 176.682 176.600 0.048 0.000 1.024 42 K CA 0.121 56.414 56.287 0.010 0.000 1.077 42 K CB 0.617 33.106 32.500 -0.019 0.000 0.833 42 K HN 0.090 nan 8.250 nan 0.000 0.517 43 A N 1.220 124.095 122.820 0.092 0.000 2.304 43 A HA 0.333 4.655 4.320 0.004 0.000 0.301 43 A C -0.250 177.386 177.584 0.086 0.000 1.132 43 A CA -0.415 51.676 52.037 0.090 0.000 0.819 43 A CB 0.659 19.714 19.000 0.092 0.000 1.094 43 A HN 0.046 nan 8.150 nan 0.000 0.492 44 T N 4.692 119.229 114.554 -0.028 0.000 2.781 44 T HA 0.482 4.835 4.350 0.004 0.000 0.305 44 T C -2.461 172.125 174.700 -0.190 0.000 1.001 44 T CA -0.823 61.186 62.100 -0.153 0.000 0.950 44 T CB 0.651 69.456 68.868 -0.105 0.000 0.955 44 T HN 0.569 nan 8.240 nan 0.000 0.471 45 P HA 0.207 nan 4.420 nan 0.000 0.271 45 P C -2.180 175.027 177.300 -0.154 0.000 1.216 45 P CA -1.538 61.419 63.100 -0.238 0.000 0.776 45 P CB 0.787 32.245 31.700 -0.404 0.000 0.881 46 P HA -0.228 nan 4.420 nan 0.000 0.217 46 P C 1.585 178.860 177.300 -0.042 0.000 1.158 46 P CA 1.913 64.989 63.100 -0.040 0.000 0.887 46 P CB -0.023 31.671 31.700 -0.011 0.000 0.792 47 K N -0.648 119.735 120.400 -0.028 0.000 2.152 47 K HA -0.063 4.259 4.320 0.004 0.000 0.206 47 K C 1.405 177.986 176.600 -0.031 0.000 1.048 47 K CA 1.220 57.507 56.287 0.000 0.000 0.933 47 K CB -0.769 31.772 32.500 0.069 0.000 0.721 47 K HN 0.167 nan 8.250 nan 0.000 0.447 48 L N 0.214 121.371 121.223 -0.110 0.000 2.965 48 L HA 0.203 4.546 4.340 0.004 0.000 0.254 48 L C 0.875 177.670 176.870 -0.125 0.000 1.220 48 L CA -0.159 54.596 54.840 -0.142 0.000 1.023 48 L CB 0.214 42.103 42.059 -0.284 0.000 1.355 48 L HN 0.093 nan 8.230 nan 0.000 0.545 49 E N 1.174 121.320 120.200 -0.089 0.000 2.268 49 E HA -0.173 4.180 4.350 0.004 0.000 0.195 49 E C 0.684 177.254 176.600 -0.050 0.000 0.995 49 E CA 1.238 57.596 56.400 -0.069 0.000 0.836 49 E CB 0.192 29.861 29.700 -0.051 0.000 0.763 49 E HN 0.627 nan 8.360 nan 0.000 0.491 50 D N 0.088 120.464 120.400 -0.041 0.000 2.340 50 D HA 0.009 4.652 4.640 0.004 0.000 0.217 50 D C 0.323 176.605 176.300 -0.029 0.000 1.081 50 D CA 0.078 54.061 54.000 -0.029 0.000 0.842 50 D CB 0.135 40.924 40.800 -0.018 0.000 0.934 50 D HN -0.195 nan 8.370 nan 0.000 0.511 51 K N 0.850 121.224 120.400 -0.044 0.000 2.172 51 K HA 0.249 4.572 4.320 0.004 0.000 0.276 51 K C 0.076 176.652 176.600 -0.039 0.000 1.013 51 K CA -0.477 55.785 56.287 -0.042 0.000 0.913 51 K CB 1.781 34.245 32.500 -0.061 0.000 1.055 51 K HN 0.012 nan 8.250 nan 0.000 0.461 52 S N 3.353 119.038 115.700 -0.026 0.000 2.560 52 S HA 0.056 4.528 4.470 0.004 0.000 0.284 52 S C -1.211 173.376 174.600 -0.021 0.000 1.327 52 S CA -1.056 57.132 58.200 -0.019 0.000 1.055 52 S CB 0.403 63.596 63.200 -0.011 0.000 0.868 52 S HN 0.337 nan 8.310 nan 0.000 0.506 53 P HA -0.116 nan 4.420 nan 0.000 0.219 53 P C 0.401 177.700 177.300 -0.003 0.000 1.146 53 P CA 1.163 64.257 63.100 -0.009 0.000 0.808 53 P CB -0.246 31.452 31.700 -0.004 0.000 0.779 54 D N -1.626 118.772 120.400 -0.003 0.000 2.319 54 D HA 0.024 4.666 4.640 0.004 0.000 0.230 54 D C 0.169 176.470 176.300 0.002 0.000 1.094 54 D CA -0.222 53.778 54.000 0.001 0.000 0.856 54 D CB -0.804 39.996 40.800 0.001 0.000 0.915 54 D HN -0.102 nan 8.370 nan 0.000 0.517 55 S N 2.471 118.169 115.700 -0.004 0.000 2.552 55 S HA 0.042 4.514 4.470 0.004 0.000 0.289 55 S C -1.198 173.408 174.600 0.009 0.000 1.304 55 S CA -0.847 57.351 58.200 -0.002 0.000 1.063 55 S CB 1.172 64.361 63.200 -0.019 0.000 0.848 55 S HN 0.170 nan 8.310 nan 0.000 0.499 56 P HA -0.176 nan 4.420 nan 0.000 0.217 56 P C 0.761 178.094 177.300 0.056 0.000 1.151 56 P CA 1.373 64.497 63.100 0.041 0.000 0.849 56 P CB 0.175 31.904 31.700 0.049 0.000 0.787 57 E N -1.296 118.927 120.200 0.039 0.000 2.072 57 E HA -0.054 4.298 4.350 0.004 0.000 0.190 57 E C 2.233 178.735 176.600 -0.163 0.000 0.982 57 E CA 1.030 57.423 56.400 -0.011 0.000 0.803 57 E CB -0.629 29.067 29.700 -0.006 0.000 0.755 57 E HN 0.122 nan 8.360 nan 0.000 0.453 58 M N 0.037 119.580 119.600 -0.095 0.000 2.156 58 M HA -0.116 4.367 4.480 0.004 0.000 0.264 58 M C 2.296 178.623 176.300 0.045 0.000 1.067 58 M CA 0.988 56.255 55.300 -0.055 0.000 1.131 58 M CB -0.879 31.695 32.600 -0.044 0.000 1.368 58 M HN 0.278 nan 8.290 nan 0.000 0.416 59 C N 0.598 119.917 119.300 0.032 0.000 2.413 59 C HA -0.184 4.279 4.460 0.004 0.000 0.277 59 C C 2.427 177.454 174.990 0.062 0.000 1.265 59 C CA 1.300 60.345 59.018 0.045 0.000 1.752 59 C CB -1.184 26.572 27.740 0.027 0.000 1.998 59 C HN 0.580 nan 8.230 nan 0.000 0.489 60 D N -0.345 120.101 120.400 0.076 0.000 2.117 60 D HA -0.144 4.498 4.640 0.004 0.000 0.198 60 D C 1.853 178.238 176.300 0.140 0.000 0.982 60 D CA 0.943 55.019 54.000 0.127 0.000 0.828 60 D CB -0.308 40.629 40.800 0.227 0.000 0.967 60 D HN 0.447 nan 8.370 nan 0.000 0.464 61 F N 1.026 120.903 119.950 -0.122 0.000 2.102 61 F HA -0.090 4.440 4.527 0.005 0.000 0.298 61 F C 2.160 177.973 175.800 0.022 0.000 1.105 61 F CA 1.788 59.705 58.000 -0.140 0.000 1.239 61 F CB -0.598 38.202 39.000 -0.333 0.000 0.991 61 F HN 0.022 nan 8.300 nan 0.000 0.474 62 A N 0.438 123.346 122.820 0.146 0.000 1.908 62 A HA -0.103 4.219 4.320 0.004 0.000 0.218 62 A C 2.413 180.034 177.584 0.062 0.000 1.181 62 A CA 1.885 53.999 52.037 0.127 0.000 0.627 62 A CB -1.619 17.457 19.000 0.127 0.000 0.818 62 A HN 0.525 nan 8.150 nan 0.000 0.445 63 A N -0.476 122.362 122.820 0.029 0.000 1.940 63 A HA 0.084 4.406 4.320 0.004 0.000 0.219 63 A C 2.409 179.994 177.584 0.003 0.000 1.176 63 A CA 1.965 54.023 52.037 0.035 0.000 0.631 63 A CB -1.404 17.615 19.000 0.033 0.000 0.814 63 A HN 0.780 nan 8.150 nan 0.000 0.446 64 G N -1.266 107.446 108.800 -0.146 0.000 2.442 64 G HA2 -0.187 3.776 3.960 0.004 0.000 0.219 64 G HA3 -0.187 3.776 3.960 0.004 0.000 0.219 64 G C 1.361 176.053 174.900 -0.347 0.000 1.141 64 G CA 1.085 46.003 45.100 -0.302 0.000 0.763 64 G HN 0.511 nan 8.290 nan 0.000 0.554 65 F N -0.425 119.450 119.950 -0.126 0.000 2.259 65 F HA 0.084 4.612 4.527 0.003 0.000 0.298 65 F C 2.418 178.205 175.800 -0.023 0.000 1.088 65 F CA 1.032 58.972 58.000 -0.101 0.000 1.358 65 F CB -0.235 38.680 39.000 -0.141 0.000 1.040 65 F HN 0.200 nan 8.300 nan 0.000 0.505 66 H N 0.542 119.657 119.070 0.075 0.000 2.353 66 H HA -0.153 4.404 4.556 0.002 0.000 0.300 66 H C 2.181 177.514 175.328 0.008 0.000 1.090 66 H CA 1.833 57.903 56.048 0.037 0.000 1.327 66 H CB -0.098 29.678 29.762 0.022 0.000 1.383 66 H HN 0.010 nan 8.280 nan 0.000 0.508 67 I N -0.093 120.461 120.570 -0.027 0.000 2.179 67 I HA -0.205 3.967 4.170 0.004 0.000 0.242 67 I C 2.473 178.534 176.117 -0.094 0.000 1.088 67 I CA 0.864 62.111 61.300 -0.088 0.000 1.357 67 I CB -1.181 36.783 38.000 -0.060 0.000 1.051 67 I HN 0.328 nan 8.210 nan 0.000 0.409 68 L N 0.616 121.800 121.223 -0.065 0.000 1.989 68 L HA -0.192 4.151 4.340 0.004 0.000 0.211 68 L C 2.552 179.411 176.870 -0.018 0.000 1.071 68 L CA 1.644 56.464 54.840 -0.034 0.000 0.749 68 L CB -0.468 41.595 42.059 0.007 0.000 0.890 68 L HN -0.031 nan 8.230 nan 0.000 0.431 69 V N -0.083 119.829 119.914 -0.004 0.000 2.469 69 V HA -0.250 3.872 4.120 0.004 0.000 0.251 69 V C 2.570 178.622 176.094 -0.069 0.000 1.064 69 V CA 1.730 64.017 62.300 -0.020 0.000 1.066 69 V CB -1.675 30.146 31.823 -0.002 0.000 0.667 69 V HN 0.665 nan 8.190 nan 0.000 0.461 70 G N -1.006 107.712 108.800 -0.136 0.000 2.418 70 G HA2 -0.267 3.695 3.960 0.004 0.000 0.217 70 G HA3 -0.267 3.695 3.960 0.004 0.000 0.217 70 G C 1.516 176.367 174.900 -0.081 0.000 1.158 70 G CA 0.794 45.807 45.100 -0.144 0.000 0.771 70 G HN 0.550 nan 8.290 nan 0.000 0.545 71 Q N -0.330 119.430 119.800 -0.066 0.000 2.083 71 Q HA 0.074 4.416 4.340 0.004 0.000 0.198 71 Q C 2.637 178.622 176.000 -0.024 0.000 0.969 71 Q CA 0.698 56.475 55.803 -0.043 0.000 0.838 71 Q CB -0.146 28.567 28.738 -0.042 0.000 0.900 71 Q HN 0.518 nan 8.270 nan 0.000 0.436 72 I N 1.310 121.870 120.570 -0.018 0.000 2.194 72 I HA -0.313 3.859 4.170 0.004 0.000 0.246 72 I C 1.638 177.756 176.117 0.002 0.000 1.093 72 I CA 1.165 62.464 61.300 -0.003 0.000 1.355 72 I CB -0.278 37.723 38.000 0.003 0.000 1.046 72 I HN 0.143 nan 8.210 nan 0.000 0.413 73 D N 0.870 121.266 120.400 -0.006 0.000 2.123 73 D HA -0.184 4.459 4.640 0.004 0.000 0.196 73 D C 1.814 178.131 176.300 0.028 0.000 0.992 73 D CA 1.295 55.300 54.000 0.008 0.000 0.833 73 D CB -0.408 40.387 40.800 -0.009 0.000 0.954 73 D HN 0.323 nan 8.370 nan 0.000 0.455 74 D N 0.439 120.840 120.400 0.001 0.000 2.104 74 D HA -0.149 4.493 4.640 0.004 0.000 0.194 74 D C 1.979 178.303 176.300 0.040 0.000 0.994 74 D CA 1.467 55.467 54.000 -0.000 0.000 0.830 74 D CB -0.327 40.455 40.800 -0.030 0.000 0.959 74 D HN 0.184 nan 8.370 nan 0.000 0.452 75 A N 0.723 123.559 122.820 0.027 0.000 1.930 75 A HA -0.076 4.247 4.320 0.004 0.000 0.217 75 A C 2.398 180.009 177.584 0.045 0.000 1.175 75 A CA 0.620 52.675 52.037 0.031 0.000 0.627 75 A CB -0.674 18.335 19.000 0.015 0.000 0.815 75 A HN 0.180 nan 8.150 nan 0.000 0.443 76 L N -1.523 119.728 121.223 0.046 0.000 2.017 76 L HA -0.229 4.114 4.340 0.004 0.000 0.208 76 L C 2.614 179.517 176.870 0.054 0.000 1.073 76 L CA 2.080 56.944 54.840 0.039 0.000 0.745 76 L CB -0.603 41.475 42.059 0.031 0.000 0.894 76 L HN 0.715 nan 8.230 nan 0.000 0.432 77 H N -0.183 118.882 119.070 -0.009 0.000 2.353 77 H HA -0.225 4.332 4.556 0.002 0.000 0.298 77 H C 2.184 177.508 175.328 -0.007 0.000 1.103 77 H CA 1.978 58.021 56.048 -0.008 0.000 1.293 77 H CB 0.070 29.826 29.762 -0.009 0.000 1.372 77 H HN 0.213 nan 8.280 nan 0.000 0.501 78 L N -0.487 120.838 121.223 0.169 0.000 2.131 78 L HA -0.013 4.330 4.340 0.004 0.000 0.206 78 L C 2.884 179.772 176.870 0.030 0.000 1.087 78 L CA 0.783 55.690 54.840 0.112 0.000 0.767 78 L CB -0.455 41.660 42.059 0.092 0.000 0.917 78 L HN 0.408 nan 8.230 nan 0.000 0.441 79 A N 0.057 122.888 122.820 0.018 0.000 1.972 79 A HA -0.224 4.098 4.320 0.004 0.000 0.219 79 A C 2.005 179.575 177.584 -0.024 0.000 1.169 79 A CA 2.041 54.078 52.037 -0.001 0.000 0.635 79 A CB -0.753 18.248 19.000 0.002 0.000 0.810 79 A HN 0.484 nan 8.150 nan 0.000 0.446 80 N N -0.939 117.731 118.700 -0.051 0.000 2.270 80 N HA -0.098 4.645 4.740 0.004 0.000 0.181 80 N C 1.621 177.072 175.510 -0.098 0.000 1.016 80 N CA 0.912 53.911 53.050 -0.084 0.000 0.870 80 N CB -0.048 38.364 38.487 -0.125 0.000 0.979 80 N HN 0.600 nan 8.380 nan 0.000 0.431 81 E N -0.346 119.787 120.200 -0.111 0.000 2.502 81 E HA 0.022 4.374 4.350 0.004 0.000 0.194 81 E C 0.472 177.052 176.600 -0.035 0.000 1.062 81 E CA 0.174 56.526 56.400 -0.079 0.000 0.867 81 E CB 0.068 29.728 29.700 -0.067 0.000 0.888 81 E HN 0.425 nan 8.360 nan 0.000 0.510 82 G N 1.924 110.707 108.800 -0.028 0.000 2.143 82 G HA2 -0.308 3.654 3.960 0.004 0.000 0.248 82 G HA3 -0.308 3.654 3.960 0.004 0.000 0.248 82 G C 0.109 175.006 174.900 -0.004 0.000 0.991 82 G CA 0.247 45.338 45.100 -0.014 0.000 0.689 82 G HN 0.210 nan 8.290 nan 0.000 0.522 83 K N 1.102 121.503 120.400 0.003 0.000 2.307 83 K HA 0.435 4.757 4.320 0.004 0.000 0.240 83 K C 1.881 178.488 176.600 0.011 0.000 1.214 83 K CA -0.203 56.090 56.287 0.011 0.000 1.149 83 K CB 0.689 33.203 32.500 0.024 0.000 1.668 83 K HN 0.165 nan 8.250 nan 0.000 0.314 84 V N 1.689 121.607 119.914 0.006 0.000 2.219 84 V HA -0.364 3.758 4.120 0.004 0.000 0.248 84 V C 2.050 178.148 176.094 0.007 0.000 1.053 84 V CA 1.740 64.043 62.300 0.006 0.000 1.009 84 V CB -0.332 31.493 31.823 0.003 0.000 0.636 84 V HN 0.623 nan 8.190 nan 0.000 0.445 85 K N 0.238 120.642 120.400 0.006 0.000 2.097 85 K HA -0.166 4.157 4.320 0.004 0.000 0.206 85 K C 2.065 178.669 176.600 0.007 0.000 1.049 85 K CA 1.520 57.811 56.287 0.006 0.000 0.933 85 K CB -0.260 32.243 32.500 0.005 0.000 0.717 85 K HN 0.688 nan 8.250 nan 0.000 0.442 86 E N 0.678 120.884 120.200 0.010 0.000 2.299 86 E HA -0.053 4.300 4.350 0.004 0.000 0.193 86 E C 1.768 178.376 176.600 0.014 0.000 0.998 86 E CA 0.829 57.236 56.400 0.011 0.000 0.851 86 E CB -0.083 29.625 29.700 0.014 0.000 0.795 86 E HN 0.230 nan 8.360 nan 0.000 0.492 87 A N 1.537 124.367 122.820 0.016 0.000 1.970 87 A HA -0.128 4.194 4.320 0.004 0.000 0.216 87 A C 2.205 179.795 177.584 0.011 0.000 1.170 87 A CA 0.990 53.037 52.037 0.017 0.000 0.645 87 A CB -0.324 18.687 19.000 0.018 0.000 0.816 87 A HN 0.184 nan 8.150 nan 0.000 0.447 88 Q N -0.545 119.260 119.800 0.008 0.000 2.119 88 Q HA -0.065 4.277 4.340 0.004 0.000 0.201 88 Q C 2.418 178.420 176.000 0.004 0.000 0.972 88 Q CA 1.223 57.029 55.803 0.006 0.000 0.847 88 Q CB -0.337 28.404 28.738 0.005 0.000 0.903 88 Q HN 0.672 nan 8.270 nan 0.000 0.433 89 A N 1.238 124.060 122.820 0.003 0.000 1.902 89 A HA -0.120 4.202 4.320 0.004 0.000 0.217 89 A C 2.307 179.890 177.584 -0.002 0.000 1.181 89 A CA 1.557 53.594 52.037 0.001 0.000 0.623 89 A CB -0.756 18.244 19.000 0.000 0.000 0.818 89 A HN 0.389 nan 8.150 nan 0.000 0.443 90 A N 0.064 122.884 122.820 -0.000 0.000 1.865 90 A HA 0.102 4.425 4.320 0.004 0.000 0.217 90 A C 2.556 180.137 177.584 -0.005 0.000 1.191 90 A CA 2.396 54.430 52.037 -0.004 0.000 0.623 90 A CB -1.240 17.761 19.000 0.001 0.000 0.826 90 A HN 1.162 nan 8.150 nan 0.000 0.444 91 A N -0.468 122.352 122.820 0.000 0.000 1.892 91 A HA -0.271 4.051 4.320 0.004 0.000 0.218 91 A C 1.937 179.520 177.584 -0.002 0.000 1.188 91 A CA 1.992 54.029 52.037 0.000 0.000 0.631 91 A CB -0.723 18.279 19.000 0.005 0.000 0.822 91 A HN 0.659 nan 8.150 nan 0.000 0.447 92 E N -0.850 119.349 120.200 -0.002 0.000 2.130 92 E HA -0.272 4.080 4.350 0.004 0.000 0.196 92 E C 2.138 178.732 176.600 -0.009 0.000 0.998 92 E CA 1.504 57.902 56.400 -0.003 0.000 0.806 92 E CB -0.146 29.553 29.700 -0.002 0.000 0.738 92 E HN 0.762 nan 8.360 nan 0.000 0.459 93 Q N -0.053 119.739 119.800 -0.012 0.000 2.437 93 Q HA -0.069 4.273 4.340 0.004 0.000 0.210 93 Q C 1.989 177.973 176.000 -0.026 0.000 0.972 93 Q CA 0.385 56.177 55.803 -0.019 0.000 0.903 93 Q CB 0.143 28.869 28.738 -0.020 0.000 0.967 93 Q HN 0.333 nan 8.270 nan 0.000 0.486 94 L N 0.051 121.260 121.223 -0.023 0.000 2.056 94 L HA -0.196 4.147 4.340 0.004 0.000 0.207 94 L C 2.016 178.861 176.870 -0.042 0.000 1.078 94 L CA 1.198 56.019 54.840 -0.031 0.000 0.749 94 L CB -0.479 41.569 42.059 -0.019 0.000 0.901 94 L HN 0.168 nan 8.230 nan 0.000 0.433 95 K N -0.308 120.075 120.400 -0.030 0.000 2.173 95 K HA -0.185 4.137 4.320 0.004 0.000 0.207 95 K C 2.062 178.631 176.600 -0.051 0.000 1.046 95 K CA 1.851 58.120 56.287 -0.030 0.000 0.929 95 K CB -0.349 32.144 32.500 -0.010 0.000 0.720 95 K HN 0.300 nan 8.250 nan 0.000 0.453 96 T N 0.618 115.142 114.554 -0.050 0.000 2.708 96 T HA -0.128 4.224 4.350 0.004 0.000 0.266 96 T C 1.901 176.548 174.700 -0.089 0.000 1.037 96 T CA 1.879 63.945 62.100 -0.057 0.000 1.146 96 T CB -0.328 68.513 68.868 -0.045 0.000 0.865 96 T HN 0.313 nan 8.240 nan 0.000 0.435 97 T N 1.457 115.951 114.554 -0.099 0.000 2.746 97 T HA -0.139 4.214 4.350 0.004 0.000 0.267 97 T C 2.328 176.901 174.700 -0.212 0.000 1.039 97 T CA 1.326 63.343 62.100 -0.138 0.000 1.142 97 T CB -0.831 67.961 68.868 -0.126 0.000 0.866 97 T HN 0.464 nan 8.240 nan 0.000 0.444 98 C N 1.877 121.049 119.300 -0.212 0.000 2.393 98 C HA -0.113 4.350 4.460 0.004 0.000 0.276 98 C C 2.788 177.464 174.990 -0.524 0.000 1.215 98 C CA 0.403 59.206 59.018 -0.359 0.000 1.743 98 C CB -1.416 26.204 27.740 -0.199 0.000 2.044 98 C HN 0.607 nan 8.230 nan 0.000 0.464 99 N N 0.814 119.368 118.700 -0.242 0.000 2.084 99 N HA -0.134 4.608 4.740 0.004 0.000 0.190 99 N C 1.964 177.405 175.510 -0.116 0.000 1.030 99 N CA 1.630 54.607 53.050 -0.122 0.000 0.849 99 N CB -0.318 38.144 38.487 -0.042 0.000 1.012 99 N HN 0.525 nan 8.380 nan 0.000 0.423 100 A N 0.762 123.506 122.820 -0.128 0.000 1.917 100 A HA -0.229 4.094 4.320 0.004 0.000 0.219 100 A C 2.707 180.214 177.584 -0.128 0.000 1.182 100 A CA 1.676 53.647 52.037 -0.110 0.000 0.633 100 A CB -1.259 17.680 19.000 -0.103 0.000 0.819 100 A HN 0.575 nan 8.150 nan 0.000 0.448 101 C N -1.072 118.128 119.300 -0.167 0.000 2.446 101 C HA -0.063 4.399 4.460 0.004 0.000 0.277 101 C C 2.538 177.536 174.990 0.012 0.000 1.275 101 C CA 1.289 60.247 59.018 -0.100 0.000 1.727 101 C CB -1.608 26.024 27.740 -0.179 0.000 2.010 101 C HN 0.743 nan 8.230 nan 0.000 0.486 102 H N -0.571 118.495 119.070 -0.007 0.000 2.353 102 H HA -0.147 4.412 4.556 0.005 0.000 0.300 102 H C 2.438 177.752 175.328 -0.023 0.000 1.090 102 H CA 1.561 57.622 56.048 0.021 0.000 1.327 102 H CB -0.099 29.676 29.762 0.021 0.000 1.383 102 H HN 0.547 nan 8.280 nan 0.000 0.508 103 Q N 0.615 120.455 119.800 0.066 0.000 2.234 103 Q HA -0.162 4.180 4.340 0.004 0.000 0.206 103 Q C 1.750 177.685 176.000 -0.108 0.000 0.980 103 Q CA 1.298 57.089 55.803 -0.019 0.000 0.869 103 Q CB 0.104 28.817 28.738 -0.042 0.000 0.912 103 Q HN 0.526 nan 8.270 nan 0.000 0.436 104 K N -1.277 118.985 120.400 -0.230 0.000 2.190 104 K HA 0.002 4.325 4.320 0.004 0.000 0.202 104 K C 0.915 177.204 176.600 -0.520 0.000 1.045 104 K CA 0.699 56.650 56.287 -0.560 0.000 0.976 104 K CB 0.445 32.301 32.500 -1.075 0.000 0.849 104 K HN 0.174 nan 8.250 nan 0.000 0.468 105 Y N -0.342 120.029 120.300 0.118 0.000 2.563 105 Y HA 0.254 4.806 4.550 0.004 0.000 0.250 105 Y C 0.746 176.717 175.900 0.119 0.000 1.126 105 Y CA -0.809 57.362 58.100 0.118 0.000 1.231 105 Y CB 0.834 39.412 38.460 0.196 0.000 1.288 105 Y HN -0.125 nan 8.280 nan 0.000 0.537 106 R N 0.000 120.635 120.500 0.224 0.000 2.786 106 R HA 0.000 4.342 4.340 0.004 0.000 0.208 106 R CA 0.000 56.187 56.100 0.145 0.000 0.921 106 R CB 0.000 30.344 30.300 0.073 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535