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 3c63_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMKAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMHD FDHGFDILVG QIHAALHLAN 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 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 D N 0.235 120.640 120.400 0.009 0.000 2.433 2 D HA 0.386 5.016 4.640 -0.016 0.000 0.255 2 D C 1.173 177.492 176.300 0.031 0.000 1.226 2 D CA -0.456 53.554 54.000 0.018 0.000 1.015 2 D CB 0.306 41.118 40.800 0.020 0.000 1.091 2 D HN 0.524 nan 8.370 nan 0.000 0.527 3 L N -0.078 121.177 121.223 0.053 0.000 1.990 3 L HA -0.179 4.151 4.340 -0.016 0.000 0.213 3 L C 2.022 178.949 176.870 0.095 0.000 1.072 3 L CA 2.003 56.899 54.840 0.094 0.000 0.755 3 L CB -0.931 41.214 42.059 0.143 0.000 0.889 3 L HN 0.553 nan 8.230 nan 0.000 0.432 4 E N -0.862 119.382 120.200 0.073 0.000 2.110 4 E HA -0.228 4.112 4.350 -0.016 0.000 0.193 4 E C 1.798 178.429 176.600 0.051 0.000 0.988 4 E CA 1.327 57.764 56.400 0.062 0.000 0.804 4 E CB -0.169 29.557 29.700 0.042 0.000 0.745 4 E HN 0.568 nan 8.360 nan 0.000 0.458 5 D N 0.498 120.922 120.400 0.039 0.000 2.097 5 D HA -0.125 4.505 4.640 -0.016 0.000 0.195 5 D C 1.695 178.016 176.300 0.034 0.000 0.989 5 D CA 0.871 54.888 54.000 0.029 0.000 0.827 5 D CB -0.112 40.700 40.800 0.019 0.000 0.966 5 D HN 0.051 nan 8.370 nan 0.000 0.456 6 N N -0.146 118.576 118.700 0.036 0.000 2.166 6 N HA -0.115 4.616 4.740 -0.016 0.000 0.186 6 N C 1.675 177.224 175.510 0.066 0.000 1.019 6 N CA 0.734 53.806 53.050 0.036 0.000 0.856 6 N CB -0.100 38.396 38.487 0.015 0.000 0.993 6 N HN 0.217 nan 8.380 nan 0.000 0.426 7 M N 0.720 120.376 119.600 0.093 0.000 2.175 7 M HA -0.100 4.370 4.480 -0.016 0.000 0.264 7 M C 2.050 178.401 176.300 0.084 0.000 1.063 7 M CA 1.106 56.478 55.300 0.120 0.000 1.119 7 M CB -0.931 31.753 32.600 0.141 0.000 1.377 7 M HN 0.070 nan 8.290 nan 0.000 0.415 8 E N 0.333 120.568 120.200 0.059 0.000 2.077 8 E HA -0.120 4.221 4.350 -0.016 0.000 0.193 8 E C 1.745 178.368 176.600 0.039 0.000 0.989 8 E CA 2.124 58.549 56.400 0.043 0.000 0.800 8 E CB -0.338 29.380 29.700 0.031 0.000 0.746 8 E HN 0.384 nan 8.360 nan 0.000 0.452 9 T N 0.991 115.566 114.554 0.036 0.000 2.788 9 T HA -0.119 4.221 4.350 -0.016 0.000 0.268 9 T C 1.527 176.246 174.700 0.033 0.000 1.044 9 T CA 1.102 63.219 62.100 0.028 0.000 1.139 9 T CB -0.244 68.636 68.868 0.021 0.000 0.867 9 T HN 0.053 nan 8.240 nan 0.000 0.454 10 L N 1.730 122.981 121.223 0.047 0.000 2.017 10 L HA 0.001 4.331 4.340 -0.016 0.000 0.208 10 L C 2.275 179.173 176.870 0.046 0.000 1.073 10 L CA 1.593 56.464 54.840 0.052 0.000 0.745 10 L CB -1.209 40.897 42.059 0.079 0.000 0.894 10 L HN 0.211 nan 8.230 nan 0.000 0.432 11 N N -0.653 118.079 118.700 0.054 0.000 2.142 11 N HA -0.180 4.551 4.740 -0.016 0.000 0.186 11 N C 1.515 177.044 175.510 0.032 0.000 1.023 11 N CA 1.298 54.376 53.050 0.047 0.000 0.852 11 N CB -0.009 38.511 38.487 0.053 0.000 0.998 11 N HN 0.270 nan 8.380 nan 0.000 0.424 12 D N 0.029 120.446 120.400 0.028 0.000 2.104 12 D HA -0.123 4.508 4.640 -0.016 0.000 0.194 12 D C 1.328 177.638 176.300 0.016 0.000 0.994 12 D CA 0.872 54.884 54.000 0.020 0.000 0.830 12 D CB -0.439 40.371 40.800 0.017 0.000 0.959 12 D HN 0.378 nan 8.370 nan 0.000 0.452 13 N N 0.425 119.135 118.700 0.017 0.000 2.381 13 N HA -0.097 4.633 4.740 -0.016 0.000 0.182 13 N C 1.794 177.311 175.510 0.011 0.000 1.025 13 N CA 0.137 53.195 53.050 0.012 0.000 0.888 13 N CB 0.027 38.521 38.487 0.011 0.000 0.965 13 N HN 0.109 nan 8.380 nan 0.000 0.438 14 L N 2.019 123.251 121.223 0.015 0.000 2.056 14 L HA -0.078 4.252 4.340 -0.016 0.000 0.207 14 L C 2.047 178.924 176.870 0.010 0.000 1.078 14 L CA 1.583 56.431 54.840 0.013 0.000 0.749 14 L CB -0.476 41.593 42.059 0.017 0.000 0.901 14 L HN 0.013 nan 8.230 nan 0.000 0.433 15 K N -1.451 118.956 120.400 0.012 0.000 2.057 15 K HA -0.100 4.210 4.320 -0.016 0.000 0.206 15 K C 1.970 178.574 176.600 0.007 0.000 1.050 15 K CA 1.241 57.534 56.287 0.010 0.000 0.935 15 K CB -0.285 32.222 32.500 0.011 0.000 0.715 15 K HN 0.152 nan 8.250 nan 0.000 0.439 16 V N 1.909 121.827 119.914 0.007 0.000 2.343 16 V HA -0.244 3.866 4.120 -0.016 0.000 0.247 16 V C 2.172 178.267 176.094 0.002 0.000 1.051 16 V CA 1.628 63.931 62.300 0.004 0.000 1.036 16 V CB -0.397 31.428 31.823 0.004 0.000 0.654 16 V HN 0.274 nan 8.190 nan 0.000 0.451 17 I N -0.238 120.333 120.570 0.003 0.000 2.226 17 I HA -0.237 3.923 4.170 -0.016 0.000 0.245 17 I C 2.522 178.639 176.117 0.001 0.000 1.100 17 I CA 1.562 62.863 61.300 0.001 0.000 1.374 17 I CB -0.398 37.603 38.000 0.001 0.000 1.057 17 I HN 0.376 nan 8.210 nan 0.000 0.413 18 E N 0.823 121.024 120.200 0.003 0.000 2.153 18 E HA -0.214 4.127 4.350 -0.016 0.000 0.194 18 E C 1.634 178.235 176.600 0.002 0.000 0.988 18 E CA 1.049 57.451 56.400 0.002 0.000 0.811 18 E CB 0.047 29.749 29.700 0.004 0.000 0.746 18 E HN 0.470 nan 8.360 nan 0.000 0.466 19 K N -0.029 120.372 120.400 0.002 0.000 2.358 19 K HA 0.243 4.553 4.320 -0.016 0.000 0.197 19 K C 0.232 176.833 176.600 0.001 0.000 1.025 19 K CA -0.269 56.019 56.287 0.001 0.000 1.104 19 K CB 1.068 33.569 32.500 0.002 0.000 0.855 19 K HN -0.035 nan 8.250 nan 0.000 0.531 20 A N 1.557 124.377 122.820 -0.000 0.000 2.406 20 A HA 0.036 4.346 4.320 -0.016 0.000 0.243 20 A C 0.118 177.701 177.584 -0.001 0.000 1.082 20 A CA -0.001 52.036 52.037 -0.001 0.000 0.786 20 A CB 0.253 19.252 19.000 -0.002 0.000 1.029 20 A HN 0.104 nan 8.150 nan 0.000 0.495 21 D N -0.655 119.744 120.400 -0.002 0.000 2.423 21 D HA 0.099 4.729 4.640 -0.016 0.000 0.212 21 D C 0.031 176.330 176.300 -0.003 0.000 1.060 21 D CA 0.879 54.878 54.000 -0.002 0.000 0.872 21 D CB 0.032 40.831 40.800 -0.002 0.000 1.012 21 D HN 0.742 nan 8.370 nan 0.000 0.503 22 N N -0.981 117.717 118.700 -0.003 0.000 2.571 22 N HA 0.491 5.221 4.740 -0.016 0.000 0.273 22 N C 0.510 176.017 175.510 -0.006 0.000 1.340 22 N CA -0.503 52.544 53.050 -0.004 0.000 0.789 22 N CB 1.263 39.747 38.487 -0.004 0.000 1.514 22 N HN -0.196 nan 8.380 nan 0.000 0.499 23 A N 0.178 122.994 122.820 -0.007 0.000 1.933 23 A HA 0.031 4.341 4.320 -0.016 0.000 0.218 23 A C 2.108 179.685 177.584 -0.012 0.000 1.175 23 A CA 2.112 54.143 52.037 -0.010 0.000 0.628 23 A CB -1.587 17.408 19.000 -0.010 0.000 0.814 23 A HN 0.884 nan 8.150 nan 0.000 0.444 24 A N -0.655 122.158 122.820 -0.011 0.000 1.908 24 A HA -0.244 4.067 4.320 -0.016 0.000 0.218 24 A C 2.121 179.698 177.584 -0.012 0.000 1.181 24 A CA 1.756 53.786 52.037 -0.013 0.000 0.627 24 A CB -0.586 18.407 19.000 -0.010 0.000 0.818 24 A HN 0.668 nan 8.150 nan 0.000 0.445 25 Q N -0.645 119.149 119.800 -0.009 0.000 2.119 25 Q HA -0.094 4.237 4.340 -0.016 0.000 0.201 25 Q C 2.126 178.121 176.000 -0.009 0.000 0.972 25 Q CA 1.543 57.342 55.803 -0.008 0.000 0.847 25 Q CB -0.296 28.439 28.738 -0.005 0.000 0.903 25 Q HN 0.511 nan 8.270 nan 0.000 0.433 26 V N 1.352 121.260 119.914 -0.010 0.000 2.358 26 V HA -0.251 3.860 4.120 -0.016 0.000 0.246 26 V C 1.998 178.083 176.094 -0.016 0.000 1.047 26 V CA 1.730 64.023 62.300 -0.011 0.000 1.035 26 V CB -0.421 31.396 31.823 -0.010 0.000 0.658 26 V HN 0.302 nan 8.190 nan 0.000 0.452 27 K N 0.166 120.553 120.400 -0.021 0.000 2.063 27 K HA -0.261 4.049 4.320 -0.016 0.000 0.208 27 K C 1.950 178.535 176.600 -0.025 0.000 1.048 27 K CA 2.062 58.331 56.287 -0.030 0.000 0.928 27 K CB -0.365 32.114 32.500 -0.034 0.000 0.713 27 K HN 0.546 nan 8.250 nan 0.000 0.442 28 D N 0.572 120.961 120.400 -0.019 0.000 2.097 28 D HA -0.149 4.481 4.640 -0.016 0.000 0.195 28 D C 1.851 178.144 176.300 -0.012 0.000 0.989 28 D CA 1.419 55.410 54.000 -0.015 0.000 0.827 28 D CB 0.050 40.843 40.800 -0.011 0.000 0.966 28 D HN 0.209 nan 8.370 nan 0.000 0.456 29 A N 0.047 122.861 122.820 -0.009 0.000 1.902 29 A HA -0.079 4.231 4.320 -0.016 0.000 0.217 29 A C 2.368 179.949 177.584 -0.005 0.000 1.181 29 A CA 0.980 53.014 52.037 -0.005 0.000 0.623 29 A CB -0.857 18.141 19.000 -0.003 0.000 0.818 29 A HN 0.371 nan 8.150 nan 0.000 0.443 30 L N -0.696 120.521 121.223 -0.010 0.000 2.083 30 L HA -0.167 4.164 4.340 -0.016 0.000 0.209 30 L C 2.772 179.635 176.870 -0.011 0.000 1.083 30 L CA 1.751 56.584 54.840 -0.011 0.000 0.752 30 L CB -0.795 41.252 42.059 -0.021 0.000 0.899 30 L HN 0.353 nan 8.230 nan 0.000 0.433 31 T N -0.590 113.954 114.554 -0.017 0.000 2.788 31 T HA -0.187 4.153 4.350 -0.016 0.000 0.268 31 T C 1.898 176.592 174.700 -0.009 0.000 1.044 31 T CA 1.207 63.298 62.100 -0.016 0.000 1.139 31 T CB -0.059 68.797 68.868 -0.020 0.000 0.867 31 T HN 0.290 nan 8.240 nan 0.000 0.454 32 K N 0.521 120.917 120.400 -0.007 0.000 2.097 32 K HA 0.106 4.417 4.320 -0.016 0.000 0.205 32 K C 2.355 178.955 176.600 0.000 0.000 1.050 32 K CA 1.003 57.287 56.287 -0.004 0.000 0.938 32 K CB -0.185 32.314 32.500 -0.002 0.000 0.718 32 K HN 0.341 nan 8.250 nan 0.000 0.442 33 M N 0.799 120.401 119.600 0.004 0.000 2.132 33 M HA -0.173 4.298 4.480 -0.016 0.000 0.263 33 M C 2.343 178.649 176.300 0.010 0.000 1.065 33 M CA 1.481 56.788 55.300 0.012 0.000 1.122 33 M CB -0.168 32.441 32.600 0.015 0.000 1.365 33 M HN 0.044 nan 8.290 nan 0.000 0.411 34 K N 0.710 121.113 120.400 0.006 0.000 2.032 34 K HA -0.166 4.144 4.320 -0.016 0.000 0.209 34 K C 1.931 178.524 176.600 -0.012 0.000 1.048 34 K CA 1.635 57.925 56.287 0.005 0.000 0.927 34 K CB -0.122 32.383 32.500 0.009 0.000 0.712 34 K HN 0.269 nan 8.250 nan 0.000 0.441 35 A N 1.026 123.837 122.820 -0.014 0.000 1.902 35 A HA -0.104 4.206 4.320 -0.016 0.000 0.217 35 A C 2.336 179.898 177.584 -0.037 0.000 1.181 35 A CA 1.920 53.942 52.037 -0.025 0.000 0.623 35 A CB -0.814 18.175 19.000 -0.018 0.000 0.818 35 A HN 0.515 nan 8.150 nan 0.000 0.443 36 A N -0.213 122.592 122.820 -0.024 0.000 1.902 36 A HA 0.185 4.496 4.320 -0.016 0.000 0.217 36 A C 2.503 180.052 177.584 -0.058 0.000 1.181 36 A CA 2.040 54.062 52.037 -0.026 0.000 0.623 36 A CB -0.986 18.016 19.000 0.004 0.000 0.818 36 A HN 1.021 nan 8.150 nan 0.000 0.443 37 A N -0.087 122.708 122.820 -0.042 0.000 1.877 37 A HA -0.047 4.263 4.320 -0.016 0.000 0.216 37 A C 2.160 179.585 177.584 -0.264 0.000 1.186 37 A CA 1.492 53.484 52.037 -0.075 0.000 0.620 37 A CB -0.659 18.367 19.000 0.042 0.000 0.822 37 A HN 0.464 nan 8.150 nan 0.000 0.443 38 L N -0.758 120.369 121.223 -0.160 0.000 2.083 38 L HA -0.203 4.127 4.340 -0.016 0.000 0.209 38 L C 2.336 179.081 176.870 -0.207 0.000 1.083 38 L CA 1.861 56.596 54.840 -0.174 0.000 0.752 38 L CB -0.629 41.375 42.059 -0.091 0.000 0.899 38 L HN 0.421 nan 8.230 nan 0.000 0.433 39 D N -0.081 120.220 120.400 -0.166 0.000 2.183 39 D HA -0.114 4.517 4.640 -0.016 0.000 0.203 39 D C 2.152 178.336 176.300 -0.193 0.000 0.969 39 D CA 1.106 55.024 54.000 -0.137 0.000 0.842 39 D CB 0.208 40.959 40.800 -0.082 0.000 0.957 39 D HN 0.230 nan 8.370 nan 0.000 0.484 40 A N 0.035 122.676 122.820 -0.299 0.000 1.969 40 A HA -0.190 4.120 4.320 -0.016 0.000 0.218 40 A C 2.102 179.333 177.584 -0.587 0.000 1.169 40 A CA 1.298 53.111 52.037 -0.373 0.000 0.635 40 A CB -0.682 18.073 19.000 -0.408 0.000 0.810 40 A HN 0.303 nan 8.150 nan 0.000 0.445 41 Q N -0.002 119.295 119.800 -0.838 0.000 2.297 41 Q HA -0.210 4.120 4.340 -0.016 0.000 0.208 41 Q C 1.788 177.686 176.000 -0.170 0.000 0.981 41 Q CA 1.724 57.143 55.803 -0.640 0.000 0.876 41 Q CB -0.118 28.346 28.738 -0.457 0.000 0.921 41 Q HN 0.860 nan 8.270 nan 0.000 0.446 42 K N -1.266 119.060 120.400 -0.122 0.000 2.444 42 K HA 0.222 4.532 4.320 -0.016 0.000 0.193 42 K C 0.208 176.821 176.600 0.023 0.000 1.024 42 K CA 0.326 56.595 56.287 -0.030 0.000 1.077 42 K CB 0.366 32.842 32.500 -0.040 0.000 0.833 42 K HN -0.015 nan 8.250 nan 0.000 0.517 43 A N 1.287 124.143 122.820 0.060 0.000 2.302 43 A HA 0.347 4.658 4.320 -0.016 0.000 0.285 43 A C -0.538 177.115 177.584 0.115 0.000 1.105 43 A CA -0.395 51.699 52.037 0.095 0.000 0.816 43 A CB 0.732 19.804 19.000 0.120 0.000 1.067 43 A HN 0.228 nan 8.150 nan 0.000 0.489 44 T N 4.320 118.882 114.554 0.013 0.000 2.788 44 T HA 0.508 4.848 4.350 -0.016 0.000 0.296 44 T C -2.479 172.144 174.700 -0.128 0.000 1.009 44 T CA -0.757 61.285 62.100 -0.098 0.000 0.949 44 T CB 0.910 69.734 68.868 -0.074 0.000 0.946 44 T HN 0.601 nan 8.240 nan 0.000 0.453 45 P HA 0.215 nan 4.420 nan 0.000 0.271 45 P C -2.258 174.965 177.300 -0.128 0.000 1.218 45 P CA -1.449 61.542 63.100 -0.180 0.000 0.780 45 P CB 0.855 32.346 31.700 -0.349 0.000 0.901 46 P HA -0.222 nan 4.420 nan 0.000 0.217 46 P C 1.333 178.613 177.300 -0.033 0.000 1.158 46 P CA 1.985 65.068 63.100 -0.028 0.000 0.887 46 P CB -0.058 31.641 31.700 -0.002 0.000 0.792 47 K N -1.121 119.266 120.400 -0.021 0.000 2.280 47 K HA -0.014 4.296 4.320 -0.016 0.000 0.202 47 K C 1.523 178.109 176.600 -0.023 0.000 1.047 47 K CA 0.984 57.274 56.287 0.005 0.000 0.942 47 K CB -0.658 31.883 32.500 0.068 0.000 0.739 47 K HN 0.217 nan 8.250 nan 0.000 0.457 48 L N -0.395 120.764 121.223 -0.107 0.000 2.857 48 L HA 0.172 4.503 4.340 -0.016 0.000 0.249 48 L C 1.100 177.904 176.870 -0.110 0.000 1.172 48 L CA -0.081 54.677 54.840 -0.138 0.000 0.980 48 L CB 0.149 42.025 42.059 -0.304 0.000 1.299 48 L HN 0.115 nan 8.230 nan 0.000 0.535 49 E N 0.759 120.911 120.200 -0.081 0.000 2.171 49 E HA -0.222 4.118 4.350 -0.016 0.000 0.197 49 E C 0.676 177.253 176.600 -0.040 0.000 0.997 49 E CA 1.304 57.670 56.400 -0.057 0.000 0.810 49 E CB 0.154 29.831 29.700 -0.038 0.000 0.738 49 E HN 0.461 nan 8.360 nan 0.000 0.467 50 D N -0.057 120.324 120.400 -0.031 0.000 2.349 50 D HA 0.032 4.662 4.640 -0.016 0.000 0.214 50 D C 0.180 176.469 176.300 -0.018 0.000 1.063 50 D CA 0.355 54.344 54.000 -0.019 0.000 0.847 50 D CB 0.341 41.134 40.800 -0.011 0.000 0.933 50 D HN -0.067 nan 8.370 nan 0.000 0.513 51 K N 1.098 121.481 120.400 -0.028 0.000 2.118 51 K HA 0.261 4.571 4.320 -0.016 0.000 0.264 51 K C 0.597 177.184 176.600 -0.022 0.000 1.000 51 K CA -0.328 55.945 56.287 -0.023 0.000 0.929 51 K CB 1.474 33.955 32.500 -0.032 0.000 1.021 51 K HN 0.004 nan 8.250 nan 0.000 0.463 52 S N 0.970 116.663 115.700 -0.011 0.000 2.585 52 S HA 0.148 4.609 4.470 -0.016 0.000 0.273 52 S C -1.839 172.757 174.600 -0.005 0.000 1.339 52 S CA -0.949 57.247 58.200 -0.006 0.000 1.028 52 S CB 0.892 64.092 63.200 0.000 0.000 0.906 52 S HN 0.261 nan 8.310 nan 0.000 0.528 53 P HA -0.125 nan 4.420 nan 0.000 0.218 53 P C 0.791 178.106 177.300 0.025 0.000 1.148 53 P CA 1.385 64.489 63.100 0.007 0.000 0.822 53 P CB -0.077 31.628 31.700 0.009 0.000 0.784 54 D N -1.312 119.102 120.400 0.024 0.000 2.328 54 D HA -0.016 4.614 4.640 -0.016 0.000 0.221 54 D C 0.102 176.423 176.300 0.035 0.000 1.072 54 D CA 0.047 54.069 54.000 0.036 0.000 0.850 54 D CB -0.707 40.106 40.800 0.022 0.000 0.922 54 D HN 0.120 nan 8.370 nan 0.000 0.516 55 S N 0.317 116.034 115.700 0.029 0.000 2.573 55 S HA 0.125 4.585 4.470 -0.016 0.000 0.277 55 S C -1.610 173.023 174.600 0.055 0.000 1.346 55 S CA -0.800 57.417 58.200 0.028 0.000 1.034 55 S CB 1.370 64.579 63.200 0.015 0.000 0.879 55 S HN -0.175 nan 8.310 nan 0.000 0.528 56 P HA -0.072 nan 4.420 nan 0.000 0.218 56 P C 1.058 178.435 177.300 0.129 0.000 1.148 56 P CA 1.176 64.320 63.100 0.075 0.000 0.822 56 P CB 0.022 31.752 31.700 0.050 0.000 0.784 57 E N -1.371 118.887 120.200 0.096 0.000 2.077 57 E HA -0.135 4.206 4.350 -0.016 0.000 0.193 57 E C 1.957 178.526 176.600 -0.052 0.000 0.989 57 E CA 1.235 57.678 56.400 0.072 0.000 0.800 57 E CB -0.711 29.018 29.700 0.049 0.000 0.746 57 E HN 0.143 nan 8.360 nan 0.000 0.452 58 M N -0.124 119.464 119.600 -0.019 0.000 2.229 58 M HA -0.112 4.358 4.480 -0.016 0.000 0.264 58 M C 2.209 178.585 176.300 0.127 0.000 1.063 58 M CA 1.385 56.688 55.300 0.005 0.000 1.114 58 M CB -0.836 31.770 32.600 0.009 0.000 1.387 58 M HN 0.281 nan 8.290 nan 0.000 0.420 59 H N -0.259 118.847 119.070 0.060 0.000 2.389 59 H HA -0.155 4.391 4.556 -0.018 0.000 0.299 59 H C 1.407 176.808 175.328 0.123 0.000 1.081 59 H CA 1.967 58.063 56.048 0.079 0.000 1.345 59 H CB 0.068 29.856 29.762 0.043 0.000 1.393 59 H HN 0.323 nan 8.280 nan 0.000 0.520 60 D N -0.253 120.292 120.400 0.241 0.000 2.144 60 D HA -0.162 4.468 4.640 -0.016 0.000 0.200 60 D C 2.207 178.645 176.300 0.229 0.000 0.978 60 D CA 0.639 54.802 54.000 0.272 0.000 0.833 60 D CB -0.500 40.506 40.800 0.343 0.000 0.961 60 D HN 0.254 nan 8.370 nan 0.000 0.470 61 F N 1.132 121.030 119.950 -0.088 0.000 2.069 61 F HA -0.135 4.385 4.527 -0.012 0.000 0.298 61 F C 1.970 177.756 175.800 -0.023 0.000 1.113 61 F CA 2.062 59.952 58.000 -0.183 0.000 1.214 61 F CB -0.726 38.054 39.000 -0.367 0.000 0.978 61 F HN -0.047 nan 8.300 nan 0.000 0.474 62 D N -1.264 119.207 120.400 0.119 0.000 2.123 62 D HA -0.298 4.332 4.640 -0.016 0.000 0.196 62 D C 2.214 178.531 176.300 0.029 0.000 0.992 62 D CA 1.690 55.743 54.000 0.088 0.000 0.833 62 D CB -0.337 40.487 40.800 0.040 0.000 0.954 62 D HN 0.457 nan 8.370 nan 0.000 0.455 63 H N -0.626 118.369 119.070 -0.124 0.000 2.387 63 H HA -0.000 4.548 4.556 -0.012 0.000 0.299 63 H C 2.034 177.303 175.328 -0.097 0.000 1.099 63 H CA 2.146 58.131 56.048 -0.105 0.000 1.315 63 H CB -0.693 29.027 29.762 -0.070 0.000 1.380 63 H HN 0.205 nan 8.280 nan 0.000 0.513 64 G N -0.894 107.769 108.800 -0.228 0.000 2.418 64 G HA2 -0.251 3.700 3.960 -0.016 0.000 0.217 64 G HA3 -0.251 3.700 3.960 -0.016 0.000 0.217 64 G C 1.550 176.194 174.900 -0.426 0.000 1.158 64 G CA 0.778 45.640 45.100 -0.396 0.000 0.771 64 G HN 0.457 nan 8.290 nan 0.000 0.545 65 F N 1.086 120.875 119.950 -0.270 0.000 2.146 65 F HA -0.002 4.520 4.527 -0.008 0.000 0.298 65 F C 2.530 178.235 175.800 -0.159 0.000 1.096 65 F CA 1.004 58.870 58.000 -0.223 0.000 1.275 65 F CB 0.033 38.891 39.000 -0.236 0.000 1.008 65 F HN 0.036 nan 8.300 nan 0.000 0.480 66 D N 0.611 121.029 120.400 0.030 0.000 2.123 66 D HA -0.182 4.449 4.640 -0.016 0.000 0.196 66 D C 2.334 178.599 176.300 -0.058 0.000 0.992 66 D CA 1.327 55.326 54.000 -0.001 0.000 0.833 66 D CB -0.410 40.408 40.800 0.031 0.000 0.954 66 D HN 0.257 nan 8.370 nan 0.000 0.455 67 I N 0.272 120.740 120.570 -0.169 0.000 2.179 67 I HA -0.248 3.913 4.170 -0.016 0.000 0.242 67 I C 2.381 178.440 176.117 -0.095 0.000 1.088 67 I CA 0.504 61.700 61.300 -0.174 0.000 1.357 67 I CB -0.161 37.667 38.000 -0.286 0.000 1.051 67 I HN 0.019 nan 8.210 nan 0.000 0.409 68 L N 0.538 121.705 121.223 -0.093 0.000 2.017 68 L HA -0.166 4.164 4.340 -0.016 0.000 0.208 68 L C 2.399 179.273 176.870 0.007 0.000 1.073 68 L CA 1.802 56.616 54.840 -0.044 0.000 0.745 68 L CB -0.496 41.547 42.059 -0.027 0.000 0.894 68 L HN -0.028 nan 8.230 nan 0.000 0.432 69 V N 0.158 120.089 119.914 0.028 0.000 2.407 69 V HA -0.217 3.893 4.120 -0.016 0.000 0.248 69 V C 2.598 178.725 176.094 0.055 0.000 1.055 69 V CA 1.754 64.079 62.300 0.041 0.000 1.049 69 V CB -1.552 30.291 31.823 0.032 0.000 0.662 69 V HN 0.659 nan 8.190 nan 0.000 0.455 70 G N -1.222 107.597 108.800 0.031 0.000 2.422 70 G HA2 -0.257 3.693 3.960 -0.016 0.000 0.218 70 G HA3 -0.257 3.693 3.960 -0.016 0.000 0.218 70 G C 1.497 176.450 174.900 0.089 0.000 1.146 70 G CA 0.676 45.807 45.100 0.052 0.000 0.769 70 G HN 0.540 nan 8.290 nan 0.000 0.547 71 Q N -0.342 119.484 119.800 0.044 0.000 2.119 71 Q HA 0.077 4.408 4.340 -0.016 0.000 0.201 71 Q C 2.550 178.582 176.000 0.053 0.000 0.972 71 Q CA 0.715 56.541 55.803 0.039 0.000 0.847 71 Q CB -0.128 28.612 28.738 0.003 0.000 0.903 71 Q HN 0.530 nan 8.270 nan 0.000 0.433 72 I N -0.349 120.255 120.570 0.055 0.000 2.315 72 I HA -0.270 3.890 4.170 -0.016 0.000 0.248 72 I C 2.281 178.434 176.117 0.059 0.000 1.117 72 I CA 1.199 62.526 61.300 0.045 0.000 1.404 72 I CB -0.259 37.764 38.000 0.040 0.000 1.071 72 I HN 0.260 nan 8.210 nan 0.000 0.419 73 H N 1.249 120.326 119.070 0.012 0.000 2.321 73 H HA -0.152 4.392 4.556 -0.020 0.000 0.300 73 H C 2.224 177.600 175.328 0.080 0.000 1.087 73 H CA 1.978 58.039 56.048 0.020 0.000 1.319 73 H CB 0.003 29.791 29.762 0.044 0.000 1.379 73 H HN 0.282 nan 8.280 nan 0.000 0.501 74 A N 0.688 123.613 122.820 0.176 0.000 1.902 74 A HA -0.075 4.235 4.320 -0.016 0.000 0.217 74 A C 2.591 180.217 177.584 0.070 0.000 1.181 74 A CA 1.681 53.809 52.037 0.151 0.000 0.623 74 A CB -1.308 17.761 19.000 0.115 0.000 0.818 74 A HN 0.620 nan 8.150 nan 0.000 0.443 75 A N -0.314 122.524 122.820 0.031 0.000 1.933 75 A HA -0.039 4.271 4.320 -0.016 0.000 0.218 75 A C 2.154 179.725 177.584 -0.023 0.000 1.175 75 A CA 1.474 53.515 52.037 0.007 0.000 0.628 75 A CB -0.583 18.419 19.000 0.003 0.000 0.814 75 A HN 0.472 nan 8.150 nan 0.000 0.444 76 L N -1.401 119.774 121.223 -0.079 0.000 2.046 76 L HA -0.203 4.127 4.340 -0.016 0.000 0.208 76 L C 2.667 179.441 176.870 -0.160 0.000 1.077 76 L CA 1.297 56.050 54.840 -0.146 0.000 0.747 76 L CB -0.676 41.241 42.059 -0.237 0.000 0.896 76 L HN 0.473 nan 8.230 nan 0.000 0.432 77 H N -0.039 118.935 119.070 -0.161 0.000 2.352 77 H HA -0.144 4.401 4.556 -0.018 0.000 0.299 77 H C 2.360 177.647 175.328 -0.068 0.000 1.097 77 H CA 1.628 57.602 56.048 -0.123 0.000 1.311 77 H CB -0.105 29.588 29.762 -0.114 0.000 1.377 77 H HN 0.319 nan 8.280 nan 0.000 0.504 78 L N -0.079 121.187 121.223 0.072 0.000 2.017 78 L HA -0.151 4.180 4.340 -0.016 0.000 0.208 78 L C 2.974 179.851 176.870 0.010 0.000 1.073 78 L CA 1.019 55.879 54.840 0.033 0.000 0.745 78 L CB -0.596 41.476 42.059 0.021 0.000 0.894 78 L HN 0.197 nan 8.230 nan 0.000 0.432 79 A N 0.463 123.278 122.820 -0.007 0.000 1.902 79 A HA -0.244 4.066 4.320 -0.016 0.000 0.217 79 A C 1.978 179.550 177.584 -0.020 0.000 1.181 79 A CA 2.186 54.212 52.037 -0.017 0.000 0.623 79 A CB -0.926 18.057 19.000 -0.028 0.000 0.818 79 A HN 0.541 nan 8.150 nan 0.000 0.443 80 N N -0.291 118.390 118.700 -0.031 0.000 2.364 80 N HA -0.103 4.627 4.740 -0.016 0.000 0.183 80 N C 0.689 176.196 175.510 -0.005 0.000 1.022 80 N CA 0.896 53.928 53.050 -0.031 0.000 0.883 80 N CB 0.014 38.465 38.487 -0.060 0.000 0.965 80 N HN 0.413 nan 8.380 nan 0.000 0.438 81 E N -0.252 119.953 120.200 0.008 0.000 2.444 81 E HA 0.093 4.433 4.350 -0.016 0.000 0.191 81 E C 1.068 177.671 176.600 0.005 0.000 1.041 81 E CA -0.031 56.376 56.400 0.012 0.000 0.883 81 E CB 0.362 30.074 29.700 0.021 0.000 1.024 81 E HN 0.386 nan 8.360 nan 0.000 0.470 82 G N 2.176 110.976 108.800 -0.000 0.000 2.148 82 G HA2 -0.344 3.606 3.960 -0.016 0.000 0.254 82 G HA3 -0.344 3.606 3.960 -0.016 0.000 0.254 82 G C 0.315 175.215 174.900 -0.001 0.000 0.981 82 G CA 0.324 45.423 45.100 -0.002 0.000 0.670 82 G HN 0.246 nan 8.290 nan 0.000 0.528 83 K N 1.029 121.429 120.400 0.001 0.000 2.307 83 K HA 0.453 4.763 4.320 -0.016 0.000 0.240 83 K C 1.799 178.399 176.600 -0.000 0.000 1.214 83 K CA -0.206 56.081 56.287 0.001 0.000 1.149 83 K CB 0.741 33.243 32.500 0.004 0.000 1.668 83 K HN 0.160 nan 8.250 nan 0.000 0.314 84 V N 1.697 121.610 119.914 -0.002 0.000 2.233 84 V HA -0.341 3.769 4.120 -0.016 0.000 0.247 84 V C 2.065 178.158 176.094 -0.002 0.000 1.050 84 V CA 1.697 63.996 62.300 -0.003 0.000 1.010 84 V CB -0.314 31.507 31.823 -0.003 0.000 0.637 84 V HN 0.622 nan 8.190 nan 0.000 0.444 85 K N -0.212 120.188 120.400 -0.001 0.000 2.063 85 K HA -0.218 4.093 4.320 -0.016 0.000 0.208 85 K C 2.159 178.759 176.600 -0.000 0.000 1.048 85 K CA 1.839 58.125 56.287 -0.001 0.000 0.928 85 K CB -0.244 32.256 32.500 -0.001 0.000 0.713 85 K HN 0.593 nan 8.250 nan 0.000 0.442 86 E N 0.419 120.620 120.200 0.000 0.000 2.106 86 E HA -0.142 4.199 4.350 -0.016 0.000 0.192 86 E C 2.053 178.654 176.600 0.002 0.000 0.984 86 E CA 0.889 57.290 56.400 0.001 0.000 0.806 86 E CB -0.055 29.647 29.700 0.002 0.000 0.750 86 E HN 0.319 nan 8.360 nan 0.000 0.458 87 A N 1.240 124.060 122.820 0.001 0.000 1.930 87 A HA -0.220 4.091 4.320 -0.016 0.000 0.217 87 A C 2.030 179.614 177.584 -0.001 0.000 1.175 87 A CA 1.173 53.210 52.037 -0.000 0.000 0.627 87 A CB -0.328 18.669 19.000 -0.004 0.000 0.815 87 A HN 0.158 nan 8.150 nan 0.000 0.443 88 Q N -0.625 119.174 119.800 -0.001 0.000 2.119 88 Q HA -0.082 4.248 4.340 -0.016 0.000 0.201 88 Q C 2.374 178.373 176.000 -0.001 0.000 0.972 88 Q CA 1.282 57.084 55.803 -0.001 0.000 0.847 88 Q CB -0.358 28.380 28.738 -0.001 0.000 0.903 88 Q HN 0.686 nan 8.270 nan 0.000 0.433 89 A N 0.990 123.810 122.820 -0.000 0.000 1.930 89 A HA -0.070 4.241 4.320 -0.016 0.000 0.217 89 A C 2.262 179.845 177.584 -0.001 0.000 1.175 89 A CA 1.432 53.468 52.037 -0.001 0.000 0.627 89 A CB -0.606 18.394 19.000 -0.001 0.000 0.815 89 A HN 0.385 nan 8.150 nan 0.000 0.443 90 A N -0.086 122.734 122.820 0.001 0.000 1.898 90 A HA 0.207 4.517 4.320 -0.016 0.000 0.216 90 A C 2.480 180.063 177.584 -0.001 0.000 1.181 90 A CA 1.877 53.915 52.037 0.002 0.000 0.620 90 A CB -0.937 18.067 19.000 0.006 0.000 0.819 90 A HN 0.996 nan 8.150 nan 0.000 0.442 91 A N -0.209 122.611 122.820 -0.001 0.000 1.933 91 A HA -0.139 4.172 4.320 -0.016 0.000 0.218 91 A C 1.973 179.555 177.584 -0.003 0.000 1.175 91 A CA 2.127 54.163 52.037 -0.001 0.000 0.628 91 A CB -0.437 18.563 19.000 -0.000 0.000 0.814 91 A HN 0.558 nan 8.150 nan 0.000 0.444 92 E N -0.349 119.850 120.200 -0.003 0.000 2.072 92 E HA -0.205 4.136 4.350 -0.016 0.000 0.191 92 E C 2.179 178.774 176.600 -0.008 0.000 0.985 92 E CA 1.554 57.951 56.400 -0.004 0.000 0.801 92 E CB -0.327 29.372 29.700 -0.002 0.000 0.750 92 E HN 0.554 nan 8.360 nan 0.000 0.452 93 Q N 0.302 120.097 119.800 -0.009 0.000 2.124 93 Q HA -0.131 4.199 4.340 -0.016 0.000 0.202 93 Q C 2.083 178.071 176.000 -0.021 0.000 0.977 93 Q CA 1.577 57.372 55.803 -0.013 0.000 0.850 93 Q CB -0.219 28.513 28.738 -0.010 0.000 0.901 93 Q HN 0.472 nan 8.270 nan 0.000 0.429 94 L N -1.190 120.021 121.223 -0.021 0.000 2.633 94 L HA 0.042 4.373 4.340 -0.016 0.000 0.235 94 L C 1.722 178.564 176.870 -0.047 0.000 1.163 94 L CA 1.152 55.972 54.840 -0.033 0.000 0.859 94 L CB -0.429 41.614 42.059 -0.026 0.000 0.973 94 L HN -0.113 nan 8.230 nan 0.000 0.451 95 K N 0.535 120.914 120.400 -0.035 0.000 2.280 95 K HA -0.123 4.187 4.320 -0.016 0.000 0.202 95 K C 2.031 178.595 176.600 -0.059 0.000 1.047 95 K CA 1.619 57.882 56.287 -0.039 0.000 0.942 95 K CB -0.379 32.110 32.500 -0.017 0.000 0.739 95 K HN 0.760 nan 8.250 nan 0.000 0.457 96 T N -2.142 112.379 114.554 -0.055 0.000 2.915 96 T HA -0.096 4.244 4.350 -0.016 0.000 0.269 96 T C 1.918 176.560 174.700 -0.096 0.000 1.071 96 T CA 1.561 63.624 62.100 -0.062 0.000 1.132 96 T CB -0.324 68.516 68.868 -0.046 0.000 0.878 96 T HN 0.007 nan 8.240 nan 0.000 0.479 97 T N 1.296 115.781 114.554 -0.114 0.000 2.851 97 T HA -0.033 4.307 4.350 -0.016 0.000 0.262 97 T C 2.360 176.918 174.700 -0.236 0.000 1.043 97 T CA 1.126 63.130 62.100 -0.160 0.000 1.140 97 T CB -0.782 67.993 68.868 -0.154 0.000 0.872 97 T HN 0.553 nan 8.240 nan 0.000 0.446 98 C N 2.229 121.385 119.300 -0.241 0.000 2.393 98 C HA -0.113 4.337 4.460 -0.016 0.000 0.276 98 C C 2.745 177.408 174.990 -0.546 0.000 1.215 98 C CA 0.632 59.404 59.018 -0.410 0.000 1.743 98 C CB -1.428 26.167 27.740 -0.241 0.000 2.044 98 C HN 0.670 nan 8.230 nan 0.000 0.464 99 N N 1.407 119.959 118.700 -0.247 0.000 2.084 99 N HA -0.167 4.563 4.740 -0.016 0.000 0.190 99 N C 1.888 177.329 175.510 -0.115 0.000 1.030 99 N CA 1.886 54.864 53.050 -0.120 0.000 0.849 99 N CB -0.244 38.216 38.487 -0.045 0.000 1.012 99 N HN 0.482 nan 8.380 nan 0.000 0.423 100 A N 0.954 123.696 122.820 -0.130 0.000 1.892 100 A HA -0.214 4.096 4.320 -0.016 0.000 0.218 100 A C 2.867 180.379 177.584 -0.120 0.000 1.188 100 A CA 1.724 53.696 52.037 -0.109 0.000 0.631 100 A CB -1.483 17.455 19.000 -0.104 0.000 0.822 100 A HN 0.660 nan 8.150 nan 0.000 0.447 101 C N -0.844 118.356 119.300 -0.166 0.000 2.429 101 C HA -0.112 4.338 4.460 -0.016 0.000 0.277 101 C C 2.547 177.565 174.990 0.046 0.000 1.262 101 C CA 1.379 60.348 59.018 -0.082 0.000 1.733 101 C CB -1.696 25.921 27.740 -0.205 0.000 2.010 101 C HN 0.741 nan 8.230 nan 0.000 0.483 102 H N -0.159 118.906 119.070 -0.009 0.000 2.319 102 H HA -0.177 4.375 4.556 -0.007 0.000 0.299 102 H C 2.451 177.763 175.328 -0.027 0.000 1.092 102 H CA 1.901 57.959 56.048 0.016 0.000 1.302 102 H CB -0.161 29.606 29.762 0.009 0.000 1.373 102 H HN 0.625 nan 8.280 nan 0.000 0.497 103 Q N 0.789 120.627 119.800 0.062 0.000 2.112 103 Q HA -0.172 4.158 4.340 -0.016 0.000 0.206 103 Q C 2.019 177.952 176.000 -0.111 0.000 0.987 103 Q CA 1.492 57.283 55.803 -0.020 0.000 0.858 103 Q CB 0.017 28.727 28.738 -0.045 0.000 0.905 103 Q HN 0.503 nan 8.270 nan 0.000 0.420 104 K N -0.796 119.454 120.400 -0.250 0.000 2.137 104 K HA -0.051 4.259 4.320 -0.016 0.000 0.202 104 K C 0.943 177.145 176.600 -0.664 0.000 1.052 104 K CA 1.018 56.944 56.287 -0.601 0.000 0.961 104 K CB 0.308 32.145 32.500 -1.104 0.000 0.741 104 K HN 0.292 nan 8.250 nan 0.000 0.452 105 Y N -0.298 120.072 120.300 0.116 0.000 2.563 105 Y HA 0.239 4.778 4.550 -0.018 0.000 0.250 105 Y C 0.852 176.812 175.900 0.101 0.000 1.126 105 Y CA -0.859 57.306 58.100 0.107 0.000 1.231 105 Y CB 0.707 39.273 38.460 0.177 0.000 1.288 105 Y HN -0.115 nan 8.280 nan 0.000 0.537 106 R N 0.000 120.621 120.500 0.202 0.000 2.786 106 R HA 0.000 4.330 4.340 -0.016 0.000 0.208 106 R CA 0.000 56.170 56.100 0.117 0.000 0.921 106 R CB 0.000 30.314 30.300 0.023 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535