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 2bc5_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMWD FRHGFDILVG QIDDALKLAN 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 0.000 177.576 177.584 -0.014 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 1 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 2 D N -0.405 119.992 120.400 -0.005 0.000 2.383 2 D HA 0.393 5.031 4.640 -0.003 0.000 0.248 2 D C 1.130 177.438 176.300 0.012 0.000 1.170 2 D CA -0.440 53.560 54.000 0.001 0.000 0.977 2 D CB 0.362 41.165 40.800 0.004 0.000 1.120 2 D HN 0.563 nan 8.370 nan 0.000 0.481 3 L N 0.001 121.242 121.223 0.030 0.000 1.997 3 L HA -0.208 4.130 4.340 -0.003 0.000 0.216 3 L C 2.028 178.941 176.870 0.073 0.000 1.074 3 L CA 1.980 56.861 54.840 0.068 0.000 0.763 3 L CB -0.918 41.207 42.059 0.110 0.000 0.890 3 L HN 0.572 nan 8.230 nan 0.000 0.434 4 E N -0.594 119.639 120.200 0.056 0.000 2.070 4 E HA -0.259 4.090 4.350 -0.003 0.000 0.197 4 E C 1.863 178.487 176.600 0.040 0.000 1.004 4 E CA 1.694 58.122 56.400 0.048 0.000 0.805 4 E CB -0.188 29.530 29.700 0.030 0.000 0.744 4 E HN 0.627 nan 8.360 nan 0.000 0.451 5 D N 0.399 120.815 120.400 0.028 0.000 2.104 5 D HA -0.145 4.493 4.640 -0.003 0.000 0.194 5 D C 1.668 177.982 176.300 0.025 0.000 0.994 5 D CA 0.772 54.784 54.000 0.020 0.000 0.830 5 D CB -0.419 40.387 40.800 0.010 0.000 0.959 5 D HN 0.155 nan 8.370 nan 0.000 0.452 6 N N 0.584 119.298 118.700 0.024 0.000 2.104 6 N HA -0.122 4.616 4.740 -0.003 0.000 0.190 6 N C 1.904 177.447 175.510 0.055 0.000 1.024 6 N CA 0.807 53.870 53.050 0.022 0.000 0.853 6 N CB -0.268 38.216 38.487 -0.005 0.000 1.008 6 N HN 0.206 nan 8.380 nan 0.000 0.424 7 M N 1.151 120.801 119.600 0.084 0.000 2.117 7 M HA -0.088 4.390 4.480 -0.003 0.000 0.262 7 M C 2.077 178.426 176.300 0.081 0.000 1.065 7 M CA 1.085 56.453 55.300 0.114 0.000 1.114 7 M CB -1.039 31.641 32.600 0.134 0.000 1.361 7 M HN 0.262 nan 8.290 nan 0.000 0.408 8 E N -0.219 120.014 120.200 0.055 0.000 2.110 8 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 8 E C 1.660 178.283 176.600 0.037 0.000 0.988 8 E CA 1.756 58.180 56.400 0.040 0.000 0.804 8 E CB 0.173 29.890 29.700 0.028 0.000 0.745 8 E HN 0.444 nan 8.360 nan 0.000 0.458 9 T N 1.570 116.145 114.554 0.035 0.000 2.746 9 T HA -0.132 4.216 4.350 -0.003 0.000 0.267 9 T C 1.965 176.686 174.700 0.034 0.000 1.039 9 T CA 1.073 63.189 62.100 0.027 0.000 1.142 9 T CB -0.168 68.711 68.868 0.019 0.000 0.866 9 T HN 0.147 nan 8.240 nan 0.000 0.444 10 L N 0.972 122.225 121.223 0.049 0.000 2.017 10 L HA -0.113 4.226 4.340 -0.003 0.000 0.208 10 L C 2.657 179.558 176.870 0.053 0.000 1.073 10 L CA 1.354 56.228 54.840 0.056 0.000 0.745 10 L CB -0.585 41.525 42.059 0.084 0.000 0.894 10 L HN 0.252 nan 8.230 nan 0.000 0.432 11 N N 0.001 118.738 118.700 0.061 0.000 2.084 11 N HA -0.214 4.524 4.740 -0.003 0.000 0.190 11 N C 1.486 177.018 175.510 0.037 0.000 1.030 11 N CA 1.639 54.721 53.050 0.054 0.000 0.849 11 N CB -0.027 38.494 38.487 0.056 0.000 1.012 11 N HN 0.185 nan 8.380 nan 0.000 0.423 12 D N -0.226 120.192 120.400 0.031 0.000 2.104 12 D HA -0.116 4.522 4.640 -0.003 0.000 0.194 12 D C 1.472 177.784 176.300 0.020 0.000 0.994 12 D CA 1.136 55.150 54.000 0.023 0.000 0.830 12 D CB -0.686 40.125 40.800 0.019 0.000 0.959 12 D HN 0.401 nan 8.370 nan 0.000 0.452 13 N N -0.148 118.564 118.700 0.021 0.000 2.309 13 N HA -0.083 4.656 4.740 -0.003 0.000 0.182 13 N C 1.568 177.089 175.510 0.017 0.000 1.018 13 N CA 0.135 53.195 53.050 0.017 0.000 0.876 13 N CB -0.047 38.450 38.487 0.016 0.000 0.972 13 N HN 0.027 nan 8.380 nan 0.000 0.434 14 L N 1.581 122.817 121.223 0.022 0.000 2.017 14 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 14 L C 1.797 178.677 176.870 0.017 0.000 1.073 14 L CA 1.770 56.622 54.840 0.020 0.000 0.745 14 L CB -0.533 41.541 42.059 0.026 0.000 0.894 14 L HN 0.114 nan 8.230 nan 0.000 0.432 15 K N -1.516 118.895 120.400 0.018 0.000 2.211 15 K HA -0.055 4.264 4.320 -0.003 0.000 0.203 15 K C 1.653 178.260 176.600 0.012 0.000 1.050 15 K CA 1.688 57.984 56.287 0.015 0.000 0.945 15 K CB -1.399 31.111 32.500 0.016 0.000 0.732 15 K HN 0.197 nan 8.250 nan 0.000 0.451 16 V N 1.598 121.519 119.914 0.012 0.000 2.307 16 V HA -0.184 3.934 4.120 -0.003 0.000 0.245 16 V C 2.283 178.382 176.094 0.008 0.000 1.045 16 V CA 1.732 64.037 62.300 0.009 0.000 1.024 16 V CB -0.420 31.408 31.823 0.009 0.000 0.651 16 V HN 0.307 nan 8.190 nan 0.000 0.449 17 I N 0.028 120.603 120.570 0.009 0.000 2.208 17 I HA -0.281 3.887 4.170 -0.003 0.000 0.245 17 I C 2.493 178.614 176.117 0.007 0.000 1.097 17 I CA 1.759 63.063 61.300 0.007 0.000 1.363 17 I CB -0.503 37.502 38.000 0.007 0.000 1.051 17 I HN 0.419 nan 8.210 nan 0.000 0.413 18 E N 0.837 121.041 120.200 0.008 0.000 2.153 18 E HA -0.218 4.131 4.350 -0.003 0.000 0.194 18 E C 2.015 178.619 176.600 0.006 0.000 0.988 18 E CA 1.013 57.417 56.400 0.007 0.000 0.811 18 E CB -0.042 29.663 29.700 0.008 0.000 0.746 18 E HN 0.445 nan 8.360 nan 0.000 0.466 19 K N 0.570 120.974 120.400 0.006 0.000 2.365 19 K HA 0.149 4.467 4.320 -0.003 0.000 0.197 19 K C 0.401 177.004 176.600 0.005 0.000 1.042 19 K CA 0.241 56.532 56.287 0.006 0.000 0.987 19 K CB 0.218 32.722 32.500 0.006 0.000 0.779 19 K HN 0.026 nan 8.250 nan 0.000 0.484 20 A N 2.730 125.552 122.820 0.005 0.000 2.212 20 A HA -0.216 4.102 4.320 -0.003 0.000 0.321 20 A C 0.153 177.739 177.584 0.003 0.000 0.822 20 A CA 0.819 52.859 52.037 0.004 0.000 1.377 20 A CB -0.227 18.775 19.000 0.004 0.000 0.654 20 A HN 0.282 nan 8.150 nan 0.000 0.282 21 D N 1.439 121.841 120.400 0.003 0.000 2.202 21 D HA 0.046 4.684 4.640 -0.003 0.000 0.214 21 D C 0.715 177.017 176.300 0.002 0.000 0.967 21 D CA 1.726 55.728 54.000 0.003 0.000 0.871 21 D CB -0.119 40.683 40.800 0.003 0.000 1.020 21 D HN 0.901 nan 8.370 nan 0.000 0.474 22 N N -0.929 117.772 118.700 0.002 0.000 2.629 22 N HA 0.536 5.274 4.740 -0.003 0.000 0.279 22 N C 0.359 175.870 175.510 0.002 0.000 1.344 22 N CA -0.473 52.578 53.050 0.002 0.000 0.789 22 N CB 1.192 39.680 38.487 0.002 0.000 1.508 22 N HN -0.099 nan 8.380 nan 0.000 0.516 23 A N 0.036 122.857 122.820 0.002 0.000 1.902 23 A HA 0.021 4.339 4.320 -0.003 0.000 0.217 23 A C 2.129 179.714 177.584 0.002 0.000 1.181 23 A CA 2.044 54.082 52.037 0.001 0.000 0.623 23 A CB -1.604 17.397 19.000 0.001 0.000 0.818 23 A HN 0.825 nan 8.150 nan 0.000 0.443 24 A N -0.842 121.979 122.820 0.001 0.000 1.892 24 A HA -0.270 4.048 4.320 -0.003 0.000 0.218 24 A C 2.155 179.740 177.584 0.002 0.000 1.188 24 A CA 1.824 53.861 52.037 0.001 0.000 0.631 24 A CB -0.631 18.370 19.000 0.001 0.000 0.822 24 A HN 0.587 nan 8.150 nan 0.000 0.447 25 Q N -0.568 119.233 119.800 0.002 0.000 2.084 25 Q HA -0.118 4.221 4.340 -0.003 0.000 0.202 25 Q C 2.329 178.331 176.000 0.003 0.000 0.978 25 Q CA 1.707 57.511 55.803 0.003 0.000 0.844 25 Q CB -0.445 28.295 28.738 0.003 0.000 0.898 25 Q HN 0.545 nan 8.270 nan 0.000 0.426 26 V N 1.356 121.272 119.914 0.003 0.000 2.358 26 V HA -0.250 3.868 4.120 -0.003 0.000 0.246 26 V C 2.196 178.292 176.094 0.003 0.000 1.047 26 V CA 1.723 64.025 62.300 0.003 0.000 1.035 26 V CB -0.429 31.396 31.823 0.003 0.000 0.658 26 V HN 0.309 nan 8.190 nan 0.000 0.452 27 K N -0.010 120.391 120.400 0.002 0.000 2.057 27 K HA -0.235 4.083 4.320 -0.003 0.000 0.207 27 K C 1.993 178.594 176.600 0.002 0.000 1.049 27 K CA 1.888 58.176 56.287 0.002 0.000 0.931 27 K CB -0.346 32.155 32.500 0.001 0.000 0.714 27 K HN 0.463 nan 8.250 nan 0.000 0.440 28 D N 0.644 121.046 120.400 0.002 0.000 2.097 28 D HA -0.140 4.498 4.640 -0.003 0.000 0.195 28 D C 1.782 178.083 176.300 0.003 0.000 0.989 28 D CA 1.514 55.515 54.000 0.002 0.000 0.827 28 D CB 0.000 40.802 40.800 0.002 0.000 0.966 28 D HN 0.187 nan 8.370 nan 0.000 0.456 29 A N 0.148 122.971 122.820 0.004 0.000 1.877 29 A HA -0.096 4.222 4.320 -0.003 0.000 0.216 29 A C 2.486 180.074 177.584 0.007 0.000 1.186 29 A CA 1.184 53.224 52.037 0.006 0.000 0.620 29 A CB -0.924 18.081 19.000 0.007 0.000 0.822 29 A HN 0.368 nan 8.150 nan 0.000 0.443 30 L N -0.734 120.492 121.223 0.005 0.000 2.042 30 L HA -0.181 4.157 4.340 -0.003 0.000 0.210 30 L C 2.803 179.676 176.870 0.004 0.000 1.076 30 L CA 1.824 56.667 54.840 0.005 0.000 0.749 30 L CB -0.887 41.174 42.059 0.004 0.000 0.893 30 L HN 0.359 nan 8.230 nan 0.000 0.432 31 T N -0.527 114.029 114.554 0.002 0.000 2.788 31 T HA -0.196 4.152 4.350 -0.003 0.000 0.268 31 T C 1.891 176.591 174.700 -0.000 0.000 1.044 31 T CA 1.292 63.392 62.100 0.000 0.000 1.139 31 T CB -0.068 68.800 68.868 -0.000 0.000 0.867 31 T HN 0.298 nan 8.240 nan 0.000 0.454 32 K N 0.463 120.864 120.400 0.002 0.000 2.155 32 K HA 0.137 4.455 4.320 -0.003 0.000 0.203 32 K C 2.323 178.925 176.600 0.004 0.000 1.052 32 K CA 0.925 57.212 56.287 0.002 0.000 0.948 32 K CB -0.149 32.353 32.500 0.004 0.000 0.728 32 K HN 0.338 nan 8.250 nan 0.000 0.448 33 M N 0.071 119.676 119.600 0.008 0.000 2.175 33 M HA -0.130 4.348 4.480 -0.003 0.000 0.264 33 M C 2.354 178.661 176.300 0.011 0.000 1.063 33 M CA 1.343 56.652 55.300 0.015 0.000 1.119 33 M CB -0.161 32.450 32.600 0.019 0.000 1.377 33 M HN 0.083 nan 8.290 nan 0.000 0.415 34 R N 0.534 121.037 120.500 0.005 0.000 2.083 34 R HA -0.164 4.174 4.340 -0.003 0.000 0.237 34 R C 2.174 178.466 176.300 -0.014 0.000 1.137 34 R CA 1.899 57.998 56.100 -0.001 0.000 0.951 34 R CB -0.295 30.003 30.300 -0.003 0.000 0.851 34 R HN 0.363 nan 8.270 nan 0.000 0.434 35 A N 0.439 123.249 122.820 -0.017 0.000 1.902 35 A HA -0.090 4.228 4.320 -0.003 0.000 0.217 35 A C 2.322 179.880 177.584 -0.043 0.000 1.181 35 A CA 1.677 53.697 52.037 -0.028 0.000 0.623 35 A CB -0.744 18.244 19.000 -0.020 0.000 0.818 35 A HN 0.547 nan 8.150 nan 0.000 0.443 36 A N -0.231 122.571 122.820 -0.030 0.000 1.930 36 A HA 0.207 4.526 4.320 -0.003 0.000 0.217 36 A C 2.483 180.023 177.584 -0.073 0.000 1.175 36 A CA 1.950 53.965 52.037 -0.036 0.000 0.627 36 A CB -0.929 18.070 19.000 -0.003 0.000 0.815 36 A HN 0.991 nan 8.150 nan 0.000 0.443 37 A N -0.205 122.587 122.820 -0.047 0.000 1.873 37 A HA -0.022 4.297 4.320 -0.003 0.000 0.215 37 A C 2.148 179.574 177.584 -0.263 0.000 1.186 37 A CA 1.457 53.456 52.037 -0.063 0.000 0.616 37 A CB -0.614 18.427 19.000 0.069 0.000 0.823 37 A HN 0.455 nan 8.150 nan 0.000 0.442 38 L N -0.691 120.435 121.223 -0.160 0.000 2.141 38 L HA -0.177 4.161 4.340 -0.003 0.000 0.209 38 L C 2.322 179.055 176.870 -0.228 0.000 1.094 38 L CA 1.579 56.312 54.840 -0.178 0.000 0.763 38 L CB -0.448 41.558 42.059 -0.088 0.000 0.908 38 L HN 0.422 nan 8.230 nan 0.000 0.437 39 D N -0.017 120.267 120.400 -0.194 0.000 2.117 39 D HA -0.142 4.496 4.640 -0.003 0.000 0.198 39 D C 2.188 178.342 176.300 -0.244 0.000 0.982 39 D CA 1.283 55.184 54.000 -0.166 0.000 0.828 39 D CB 0.159 40.897 40.800 -0.104 0.000 0.967 39 D HN 0.212 nan 8.370 nan 0.000 0.464 40 A N 0.291 122.893 122.820 -0.363 0.000 1.933 40 A HA -0.227 4.091 4.320 -0.003 0.000 0.218 40 A C 2.143 179.272 177.584 -0.758 0.000 1.175 40 A CA 1.793 53.549 52.037 -0.467 0.000 0.628 40 A CB -0.881 17.825 19.000 -0.490 0.000 0.814 40 A HN 0.416 nan 8.150 nan 0.000 0.444 41 Q N 0.403 119.518 119.800 -1.141 0.000 2.297 41 Q HA -0.220 4.119 4.340 -0.003 0.000 0.208 41 Q C 1.754 177.610 176.000 -0.240 0.000 0.981 41 Q CA 1.855 57.145 55.803 -0.855 0.000 0.876 41 Q CB -0.151 28.274 28.738 -0.522 0.000 0.921 41 Q HN 0.827 nan 8.270 nan 0.000 0.446 42 K N -1.221 119.064 120.400 -0.191 0.000 2.393 42 K HA 0.273 4.591 4.320 -0.003 0.000 0.193 42 K C 0.312 176.892 176.600 -0.034 0.000 1.026 42 K CA 0.344 56.579 56.287 -0.086 0.000 1.064 42 K CB 0.359 32.807 32.500 -0.086 0.000 0.833 42 K HN 0.074 nan 8.250 nan 0.000 0.521 43 A N 1.274 124.099 122.820 0.009 0.000 2.257 43 A HA 0.377 4.695 4.320 -0.003 0.000 0.289 43 A C -0.507 177.098 177.584 0.035 0.000 1.095 43 A CA -0.391 51.665 52.037 0.032 0.000 0.836 43 A CB 0.659 19.689 19.000 0.050 0.000 1.111 43 A HN 0.219 nan 8.150 nan 0.000 0.497 44 T N 3.367 117.881 114.554 -0.067 0.000 2.821 44 T HA 0.507 4.855 4.350 -0.003 0.000 0.307 44 T C -2.488 172.078 174.700 -0.223 0.000 1.034 44 T CA -0.750 61.234 62.100 -0.193 0.000 0.953 44 T CB 0.894 69.674 68.868 -0.146 0.000 0.968 44 T HN 0.596 nan 8.240 nan 0.000 0.462 45 P HA 0.206 nan 4.420 nan 0.000 0.272 45 P C -2.253 174.938 177.300 -0.181 0.000 1.223 45 P CA -1.382 61.552 63.100 -0.277 0.000 0.784 45 P CB 0.771 32.183 31.700 -0.479 0.000 0.923 46 P HA -0.182 nan 4.420 nan 0.000 0.216 46 P C 1.398 178.667 177.300 -0.051 0.000 1.157 46 P CA 1.976 65.046 63.100 -0.051 0.000 0.880 46 P CB -0.073 31.616 31.700 -0.017 0.000 0.791 47 K N -1.169 119.211 120.400 -0.034 0.000 2.442 47 K HA -0.013 4.305 4.320 -0.003 0.000 0.198 47 K C 1.229 177.810 176.600 -0.032 0.000 1.044 47 K CA 0.862 57.148 56.287 -0.002 0.000 0.948 47 K CB -0.463 32.079 32.500 0.070 0.000 0.762 47 K HN 0.177 nan 8.250 nan 0.000 0.472 48 L N -0.896 120.259 121.223 -0.114 0.000 3.069 48 L HA 0.179 4.517 4.340 -0.003 0.000 0.271 48 L C 0.896 177.687 176.870 -0.131 0.000 1.201 48 L CA -0.128 54.626 54.840 -0.143 0.000 1.015 48 L CB 0.317 42.206 42.059 -0.284 0.000 1.371 48 L HN 0.080 nan 8.230 nan 0.000 0.574 49 E N 0.874 121.012 120.200 -0.103 0.000 2.171 49 E HA -0.224 4.124 4.350 -0.003 0.000 0.197 49 E C 0.592 177.154 176.600 -0.063 0.000 0.997 49 E CA 1.355 57.706 56.400 -0.083 0.000 0.810 49 E CB 0.133 29.798 29.700 -0.060 0.000 0.738 49 E HN 0.454 nan 8.360 nan 0.000 0.467 50 D N -0.023 120.347 120.400 -0.050 0.000 2.339 50 D HA 0.035 4.673 4.640 -0.003 0.000 0.217 50 D C 0.120 176.399 176.300 -0.035 0.000 1.050 50 D CA 0.442 54.421 54.000 -0.035 0.000 0.856 50 D CB 0.309 41.095 40.800 -0.023 0.000 0.922 50 D HN -0.036 nan 8.370 nan 0.000 0.518 51 K N 0.852 121.222 120.400 -0.051 0.000 2.098 51 K HA 0.319 4.638 4.320 -0.003 0.000 0.258 51 K C 0.502 177.069 176.600 -0.055 0.000 0.973 51 K CA -0.422 55.837 56.287 -0.046 0.000 0.898 51 K CB 1.626 34.093 32.500 -0.056 0.000 1.057 51 K HN -0.020 nan 8.250 nan 0.000 0.447 52 S N 0.899 116.577 115.700 -0.037 0.000 2.576 52 S HA 0.124 4.592 4.470 -0.003 0.000 0.276 52 S C -1.874 172.685 174.600 -0.068 0.000 1.339 52 S CA -0.954 57.224 58.200 -0.036 0.000 1.039 52 S CB 0.791 63.988 63.200 -0.006 0.000 0.902 52 S HN 0.279 nan 8.310 nan 0.000 0.516 53 P HA -0.054 nan 4.420 nan 0.000 0.218 53 P C 0.375 177.553 177.300 -0.204 0.000 1.148 53 P CA 1.090 64.103 63.100 -0.144 0.000 0.822 53 P CB 0.032 31.669 31.700 -0.105 0.000 0.784 54 D N -1.465 118.897 120.400 -0.062 0.000 2.340 54 D HA 0.036 4.675 4.640 -0.003 0.000 0.217 54 D C 0.424 176.823 176.300 0.165 0.000 1.081 54 D CA 0.256 54.307 54.000 0.084 0.000 0.842 54 D CB -0.185 40.737 40.800 0.203 0.000 0.934 54 D HN 0.197 nan 8.370 nan 0.000 0.511 55 S N 0.330 116.058 115.700 0.047 0.000 2.584 55 S HA 0.124 4.592 4.470 -0.003 0.000 0.270 55 S C -1.666 173.035 174.600 0.169 0.000 1.346 55 S CA -0.884 57.369 58.200 0.088 0.000 1.018 55 S CB 1.627 64.842 63.200 0.024 0.000 0.899 55 S HN -0.184 nan 8.310 nan 0.000 0.542 56 P HA -0.069 nan 4.420 nan 0.000 0.216 56 P C 1.084 178.500 177.300 0.194 0.000 1.150 56 P CA 1.182 64.408 63.100 0.209 0.000 0.837 56 P CB 0.010 31.793 31.700 0.137 0.000 0.786 57 E N -1.253 119.023 120.200 0.127 0.000 2.051 57 E HA -0.154 4.194 4.350 -0.003 0.000 0.192 57 E C 2.016 178.605 176.600 -0.019 0.000 0.991 57 E CA 1.323 57.782 56.400 0.098 0.000 0.799 57 E CB -0.799 28.941 29.700 0.067 0.000 0.748 57 E HN 0.126 nan 8.360 nan 0.000 0.449 58 M N -1.234 118.325 119.600 -0.068 0.000 2.117 58 M HA -0.124 4.354 4.480 -0.003 0.000 0.262 58 M C 1.922 178.184 176.300 -0.063 0.000 1.065 58 M CA 1.338 56.552 55.300 -0.144 0.000 1.114 58 M CB -1.135 31.305 32.600 -0.268 0.000 1.361 58 M HN 0.257 nan 8.290 nan 0.000 0.408 59 W N 0.917 122.267 121.300 0.084 0.000 2.363 59 W HA -0.234 4.425 4.660 -0.002 0.000 0.296 59 W C 2.140 178.738 176.519 0.131 0.000 1.212 59 W CA 1.081 58.486 57.345 0.101 0.000 1.260 59 W CB -0.351 29.150 29.460 0.069 0.000 1.131 59 W HN 0.319 nan 8.180 nan 0.000 0.530 60 D N -0.592 120.007 120.400 0.331 0.000 2.144 60 D HA -0.235 4.403 4.640 -0.003 0.000 0.200 60 D C 1.851 178.314 176.300 0.271 0.000 0.978 60 D CA 1.144 55.315 54.000 0.284 0.000 0.833 60 D CB -0.438 40.539 40.800 0.295 0.000 0.961 60 D HN 0.046 nan 8.370 nan 0.000 0.470 61 F N 1.397 121.306 119.950 -0.068 0.000 2.069 61 F HA -0.060 4.465 4.527 -0.004 0.000 0.298 61 F C 2.283 178.113 175.800 0.050 0.000 1.113 61 F CA 1.551 59.434 58.000 -0.195 0.000 1.214 61 F CB -0.216 38.554 39.000 -0.383 0.000 0.978 61 F HN -0.148 nan 8.300 nan 0.000 0.474 62 R N -0.979 119.623 120.500 0.169 0.000 2.120 62 R HA -0.204 4.134 4.340 -0.003 0.000 0.234 62 R C 2.483 178.897 176.300 0.191 0.000 1.123 62 R CA 1.301 57.508 56.100 0.178 0.000 0.975 62 R CB -0.922 29.468 30.300 0.150 0.000 0.866 62 R HN 0.488 nan 8.270 nan 0.000 0.446 63 H N 0.265 119.418 119.070 0.139 0.000 2.353 63 H HA -0.081 4.473 4.556 -0.003 0.000 0.300 63 H C 1.909 177.228 175.328 -0.014 0.000 1.090 63 H CA 1.824 57.933 56.048 0.102 0.000 1.327 63 H CB -0.131 29.704 29.762 0.122 0.000 1.383 63 H HN 0.274 nan 8.280 nan 0.000 0.508 64 G N -0.043 108.716 108.800 -0.068 0.000 2.469 64 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.220 64 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.220 64 G C 1.596 176.239 174.900 -0.428 0.000 1.136 64 G CA 0.901 45.829 45.100 -0.287 0.000 0.759 64 G HN 0.415 nan 8.290 nan 0.000 0.562 65 F N 1.089 120.907 119.950 -0.219 0.000 2.259 65 F HA 0.029 4.556 4.527 -0.000 0.000 0.298 65 F C 2.511 178.215 175.800 -0.159 0.000 1.088 65 F CA 0.933 58.816 58.000 -0.194 0.000 1.358 65 F CB 0.042 38.913 39.000 -0.214 0.000 1.040 65 F HN 0.046 nan 8.300 nan 0.000 0.505 66 D N 0.636 121.023 120.400 -0.022 0.000 2.104 66 D HA -0.178 4.460 4.640 -0.003 0.000 0.194 66 D C 2.424 178.648 176.300 -0.127 0.000 0.994 66 D CA 1.266 55.223 54.000 -0.072 0.000 0.830 66 D CB -0.242 40.485 40.800 -0.121 0.000 0.959 66 D HN 0.139 nan 8.370 nan 0.000 0.452 67 I N 0.837 121.264 120.570 -0.238 0.000 2.163 67 I HA -0.210 3.958 4.170 -0.003 0.000 0.243 67 I C 2.544 178.602 176.117 -0.099 0.000 1.085 67 I CA 0.644 61.835 61.300 -0.182 0.000 1.347 67 I CB -1.064 36.812 38.000 -0.208 0.000 1.044 67 I HN 0.050 nan 8.210 nan 0.000 0.408 68 L N 0.674 121.842 121.223 -0.091 0.000 2.046 68 L HA -0.146 4.192 4.340 -0.003 0.000 0.208 68 L C 2.480 179.346 176.870 -0.007 0.000 1.077 68 L CA 1.652 56.466 54.840 -0.043 0.000 0.747 68 L CB -0.623 41.424 42.059 -0.021 0.000 0.896 68 L HN -0.020 nan 8.230 nan 0.000 0.432 69 V N -0.123 119.797 119.914 0.010 0.000 2.427 69 V HA -0.180 3.938 4.120 -0.003 0.000 0.248 69 V C 2.595 178.686 176.094 -0.006 0.000 1.051 69 V CA 1.623 63.929 62.300 0.010 0.000 1.048 69 V CB -1.583 30.249 31.823 0.016 0.000 0.666 69 V HN 0.623 nan 8.190 nan 0.000 0.456 70 G N -0.851 107.937 108.800 -0.019 0.000 2.421 70 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.216 70 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.216 70 G C 1.496 176.387 174.900 -0.016 0.000 1.171 70 G CA 0.814 45.902 45.100 -0.020 0.000 0.775 70 G HN 0.536 nan 8.290 nan 0.000 0.543 71 Q N -0.245 119.543 119.800 -0.021 0.000 2.084 71 Q HA 0.009 4.347 4.340 -0.003 0.000 0.202 71 Q C 2.603 178.597 176.000 -0.009 0.000 0.978 71 Q CA 0.954 56.747 55.803 -0.016 0.000 0.844 71 Q CB -0.194 28.530 28.738 -0.022 0.000 0.898 71 Q HN 0.518 nan 8.270 nan 0.000 0.426 72 I N 0.927 121.494 120.570 -0.006 0.000 2.226 72 I HA -0.274 3.894 4.170 -0.003 0.000 0.245 72 I C 1.510 177.626 176.117 -0.002 0.000 1.100 72 I CA 1.053 62.353 61.300 -0.001 0.000 1.374 72 I CB -0.208 37.795 38.000 0.005 0.000 1.057 72 I HN 0.166 nan 8.210 nan 0.000 0.413 73 D N 0.467 120.865 120.400 -0.003 0.000 2.178 73 D HA -0.205 4.434 4.640 -0.003 0.000 0.201 73 D C 1.838 178.136 176.300 -0.003 0.000 0.980 73 D CA 1.099 55.098 54.000 -0.003 0.000 0.842 73 D CB -0.334 40.464 40.800 -0.003 0.000 0.948 73 D HN 0.310 nan 8.370 nan 0.000 0.472 74 D N 0.029 120.427 120.400 -0.004 0.000 2.144 74 D HA -0.059 4.579 4.640 -0.003 0.000 0.200 74 D C 1.882 178.181 176.300 -0.003 0.000 0.978 74 D CA 0.843 54.840 54.000 -0.004 0.000 0.833 74 D CB 0.279 41.076 40.800 -0.005 0.000 0.961 74 D HN 0.088 nan 8.370 nan 0.000 0.470 75 A N 0.844 123.663 122.820 -0.003 0.000 1.930 75 A HA -0.116 4.202 4.320 -0.003 0.000 0.217 75 A C 2.138 179.722 177.584 -0.001 0.000 1.175 75 A CA 0.588 52.624 52.037 -0.002 0.000 0.627 75 A CB -0.438 18.561 19.000 -0.001 0.000 0.815 75 A HN 0.216 nan 8.150 nan 0.000 0.443 76 L N 0.234 121.457 121.223 -0.001 0.000 2.017 76 L HA -0.171 4.168 4.340 -0.003 0.000 0.208 76 L C 2.388 179.258 176.870 -0.001 0.000 1.073 76 L CA 2.435 57.274 54.840 -0.000 0.000 0.745 76 L CB -1.138 40.921 42.059 -0.000 0.000 0.894 76 L HN 0.589 nan 8.230 nan 0.000 0.432 77 K N -0.368 120.032 120.400 -0.001 0.000 2.032 77 K HA -0.207 4.111 4.320 -0.003 0.000 0.209 77 K C 2.235 178.835 176.600 -0.001 0.000 1.048 77 K CA 1.507 57.794 56.287 -0.001 0.000 0.927 77 K CB -0.179 32.320 32.500 -0.001 0.000 0.712 77 K HN 0.241 nan 8.250 nan 0.000 0.441 78 L N 0.516 121.739 121.223 -0.001 0.000 2.012 78 L HA -0.198 4.141 4.340 -0.003 0.000 0.210 78 L C 2.703 179.573 176.870 -0.000 0.000 1.073 78 L CA 1.382 56.221 54.840 -0.001 0.000 0.748 78 L CB -0.584 41.475 42.059 -0.001 0.000 0.891 78 L HN 0.360 nan 8.230 nan 0.000 0.431 79 A N -0.100 122.720 122.820 0.000 0.000 1.902 79 A HA -0.228 4.091 4.320 -0.003 0.000 0.217 79 A C 1.942 179.526 177.584 0.000 0.000 1.181 79 A CA 1.955 53.992 52.037 0.000 0.000 0.623 79 A CB -0.760 18.241 19.000 0.001 0.000 0.818 79 A HN 0.547 nan 8.150 nan 0.000 0.443 80 N N -0.681 118.019 118.700 0.000 0.000 2.521 80 N HA -0.048 4.690 4.740 -0.003 0.000 0.188 80 N C 0.855 176.365 175.510 -0.000 0.000 1.146 80 N CA 0.393 53.443 53.050 0.000 0.000 0.893 80 N CB 0.027 38.514 38.487 -0.000 0.000 0.975 80 N HN 0.614 nan 8.380 nan 0.000 0.451 81 E N -0.297 119.903 120.200 -0.000 0.000 2.479 81 E HA 0.069 4.417 4.350 -0.003 0.000 0.193 81 E C 0.998 177.598 176.600 0.000 0.000 1.049 81 E CA -0.092 56.307 56.400 -0.000 0.000 0.870 81 E CB 0.402 30.102 29.700 -0.000 0.000 0.944 81 E HN 0.373 nan 8.360 nan 0.000 0.492 82 G N 2.245 111.045 108.800 0.000 0.000 2.179 82 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.260 82 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.260 82 G C 0.271 175.171 174.900 0.000 0.000 0.977 82 G CA 0.078 45.179 45.100 0.000 0.000 0.641 82 G HN 0.179 nan 8.290 nan 0.000 0.533 83 K N 1.293 121.693 120.400 0.000 0.000 2.187 83 K HA 0.460 4.778 4.320 -0.003 0.000 0.242 83 K C 1.643 178.243 176.600 0.001 0.000 1.179 83 K CA -0.178 56.110 56.287 0.000 0.000 1.097 83 K CB 1.048 33.548 32.500 0.000 0.000 1.634 83 K HN 0.145 nan 8.250 nan 0.000 0.335 84 V N 1.724 121.639 119.914 0.001 0.000 2.343 84 V HA -0.278 3.840 4.120 -0.003 0.000 0.247 84 V C 2.091 178.186 176.094 0.001 0.000 1.051 84 V CA 1.637 63.937 62.300 0.001 0.000 1.036 84 V CB -0.334 31.490 31.823 0.001 0.000 0.654 84 V HN 0.598 nan 8.190 nan 0.000 0.451 85 K N -0.113 120.287 120.400 0.001 0.000 2.057 85 K HA -0.161 4.157 4.320 -0.003 0.000 0.206 85 K C 2.203 178.804 176.600 0.001 0.000 1.050 85 K CA 1.569 57.856 56.287 0.001 0.000 0.935 85 K CB -0.187 32.313 32.500 0.001 0.000 0.715 85 K HN 0.564 nan 8.250 nan 0.000 0.439 86 E N 0.535 120.735 120.200 0.000 0.000 2.110 86 E HA -0.186 4.163 4.350 -0.003 0.000 0.193 86 E C 2.060 178.660 176.600 -0.000 0.000 0.988 86 E CA 1.019 57.419 56.400 0.000 0.000 0.804 86 E CB -0.107 29.593 29.700 -0.000 0.000 0.745 86 E HN 0.312 nan 8.360 nan 0.000 0.458 87 A N 1.430 124.250 122.820 0.000 0.000 1.902 87 A HA -0.258 4.060 4.320 -0.003 0.000 0.217 87 A C 2.068 179.652 177.584 0.001 0.000 1.181 87 A CA 1.461 53.499 52.037 0.000 0.000 0.623 87 A CB -0.439 18.561 19.000 0.001 0.000 0.818 87 A HN 0.185 nan 8.150 nan 0.000 0.443 88 Q N -0.544 119.257 119.800 0.001 0.000 2.119 88 Q HA -0.046 4.292 4.340 -0.003 0.000 0.201 88 Q C 2.403 178.404 176.000 0.001 0.000 0.972 88 Q CA 1.293 57.097 55.803 0.002 0.000 0.847 88 Q CB -0.416 28.324 28.738 0.003 0.000 0.903 88 Q HN 0.675 nan 8.270 nan 0.000 0.433 89 A N 1.348 124.169 122.820 0.001 0.000 1.877 89 A HA -0.160 4.158 4.320 -0.003 0.000 0.216 89 A C 2.341 179.924 177.584 -0.001 0.000 1.186 89 A CA 1.674 53.711 52.037 0.000 0.000 0.620 89 A CB -0.908 18.091 19.000 -0.000 0.000 0.822 89 A HN 0.401 nan 8.150 nan 0.000 0.443 90 A N -0.218 122.601 122.820 -0.001 0.000 1.933 90 A HA 0.147 4.465 4.320 -0.003 0.000 0.218 90 A C 2.470 180.052 177.584 -0.003 0.000 1.175 90 A CA 2.068 54.103 52.037 -0.003 0.000 0.628 90 A CB -0.951 18.047 19.000 -0.003 0.000 0.814 90 A HN 1.102 nan 8.150 nan 0.000 0.444 91 A N -0.632 122.187 122.820 -0.001 0.000 1.972 91 A HA -0.124 4.194 4.320 -0.003 0.000 0.219 91 A C 1.934 179.517 177.584 -0.000 0.000 1.169 91 A CA 1.663 53.700 52.037 0.000 0.000 0.635 91 A CB -0.349 18.653 19.000 0.003 0.000 0.810 91 A HN 0.434 nan 8.150 nan 0.000 0.446 92 E N 0.190 120.389 120.200 -0.000 0.000 2.072 92 E HA -0.188 4.160 4.350 -0.003 0.000 0.191 92 E C 2.172 178.770 176.600 -0.004 0.000 0.985 92 E CA 1.325 57.725 56.400 -0.000 0.000 0.801 92 E CB -0.439 29.261 29.700 0.001 0.000 0.750 92 E HN 0.799 nan 8.360 nan 0.000 0.452 93 Q N 0.308 120.105 119.800 -0.006 0.000 2.170 93 Q HA -0.091 4.248 4.340 -0.003 0.000 0.203 93 Q C 2.450 178.441 176.000 -0.016 0.000 0.976 93 Q CA 0.777 56.574 55.803 -0.010 0.000 0.858 93 Q CB -0.236 28.497 28.738 -0.009 0.000 0.907 93 Q HN 0.265 nan 8.270 nan 0.000 0.433 94 L N 0.947 122.160 121.223 -0.016 0.000 2.051 94 L HA -0.285 4.053 4.340 -0.003 0.000 0.214 94 L C 2.242 179.090 176.870 -0.036 0.000 1.076 94 L CA 1.447 56.272 54.840 -0.025 0.000 0.758 94 L CB -0.623 41.425 42.059 -0.017 0.000 0.890 94 L HN 0.192 nan 8.230 nan 0.000 0.433 95 K N -0.469 119.916 120.400 -0.025 0.000 2.144 95 K HA -0.232 4.086 4.320 -0.003 0.000 0.209 95 K C 2.027 178.599 176.600 -0.046 0.000 1.047 95 K CA 2.053 58.324 56.287 -0.027 0.000 0.927 95 K CB -0.558 31.938 32.500 -0.007 0.000 0.716 95 K HN 0.352 nan 8.250 nan 0.000 0.454 96 T N 0.649 115.179 114.554 -0.039 0.000 2.737 96 T HA -0.151 4.197 4.350 -0.003 0.000 0.269 96 T C 1.884 176.541 174.700 -0.071 0.000 1.040 96 T CA 1.916 63.990 62.100 -0.043 0.000 1.142 96 T CB -0.345 68.504 68.868 -0.030 0.000 0.861 96 T HN 0.340 nan 8.240 nan 0.000 0.456 97 T N 1.231 115.734 114.554 -0.086 0.000 2.812 97 T HA -0.095 4.253 4.350 -0.003 0.000 0.264 97 T C 2.365 176.943 174.700 -0.204 0.000 1.042 97 T CA 1.216 63.242 62.100 -0.124 0.000 1.140 97 T CB -0.647 68.150 68.868 -0.118 0.000 0.870 97 T HN 0.505 nan 8.240 nan 0.000 0.445 98 C N 2.113 121.283 119.300 -0.218 0.000 2.413 98 C HA -0.103 4.355 4.460 -0.003 0.000 0.277 98 C C 2.611 177.268 174.990 -0.555 0.000 1.228 98 C CA 0.601 59.380 59.018 -0.398 0.000 1.731 98 C CB -1.589 26.015 27.740 -0.225 0.000 2.042 98 C HN 0.653 nan 8.230 nan 0.000 0.468 99 N N 1.614 120.171 118.700 -0.238 0.000 2.120 99 N HA -0.111 4.627 4.740 -0.003 0.000 0.188 99 N C 1.920 177.377 175.510 -0.089 0.000 1.024 99 N CA 1.257 54.248 53.050 -0.098 0.000 0.852 99 N CB -0.273 38.201 38.487 -0.022 0.000 1.003 99 N HN 0.562 nan 8.380 nan 0.000 0.424 100 A N 0.783 123.538 122.820 -0.108 0.000 1.883 100 A HA -0.222 4.096 4.320 -0.003 0.000 0.217 100 A C 2.556 180.092 177.584 -0.080 0.000 1.186 100 A CA 1.336 53.327 52.037 -0.078 0.000 0.624 100 A CB -1.271 17.689 19.000 -0.066 0.000 0.822 100 A HN 0.556 nan 8.150 nan 0.000 0.444 101 C N -0.774 118.454 119.300 -0.121 0.000 2.432 101 C HA -0.116 4.342 4.460 -0.003 0.000 0.277 101 C C 2.581 177.628 174.990 0.095 0.000 1.249 101 C CA 1.379 60.383 59.018 -0.023 0.000 1.725 101 C CB -1.670 25.977 27.740 -0.156 0.000 2.028 101 C HN 0.749 nan 8.230 nan 0.000 0.477 102 H N -0.708 118.383 119.070 0.035 0.000 2.387 102 H HA -0.197 4.357 4.556 -0.003 0.000 0.299 102 H C 2.277 177.605 175.328 0.001 0.000 1.099 102 H CA 1.727 57.803 56.048 0.047 0.000 1.315 102 H CB -0.112 29.669 29.762 0.032 0.000 1.380 102 H HN 0.458 nan 8.280 nan 0.000 0.513 103 Q N 1.618 121.465 119.800 0.079 0.000 2.084 103 Q HA -0.136 4.202 4.340 -0.003 0.000 0.202 103 Q C 1.730 177.675 176.000 -0.093 0.000 0.978 103 Q CA 1.722 57.522 55.803 -0.006 0.000 0.844 103 Q CB 0.123 28.843 28.738 -0.031 0.000 0.898 103 Q HN 0.389 nan 8.270 nan 0.000 0.426 104 K N -1.663 118.601 120.400 -0.227 0.000 2.098 104 K HA -0.030 4.288 4.320 -0.003 0.000 0.203 104 K C 1.374 177.635 176.600 -0.565 0.000 1.051 104 K CA 1.199 57.166 56.287 -0.533 0.000 0.957 104 K CB 0.145 32.026 32.500 -1.032 0.000 0.738 104 K HN 0.300 nan 8.250 nan 0.000 0.447 105 Y N 0.024 120.392 120.300 0.113 0.000 2.453 105 Y HA 0.215 4.763 4.550 -0.002 0.000 0.247 105 Y C 1.087 177.050 175.900 0.106 0.000 1.124 105 Y CA -0.810 57.358 58.100 0.113 0.000 1.243 105 Y CB 0.555 39.131 38.460 0.192 0.000 1.213 105 Y HN -0.097 nan 8.280 nan 0.000 0.523 106 R N 0.000 120.630 120.500 0.216 0.000 2.786 106 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 106 R CA 0.000 56.184 56.100 0.140 0.000 0.921 106 R CB 0.000 30.349 30.300 0.082 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535