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 3fop_1_B 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 -0.005 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 D N 0.209 120.611 120.400 0.004 0.000 2.348 2 D HA 0.372 5.012 4.640 -0.000 0.000 0.249 2 D C 1.215 177.529 176.300 0.023 0.000 1.110 2 D CA -0.590 53.417 54.000 0.012 0.000 0.967 2 D CB 0.495 41.304 40.800 0.014 0.000 1.139 2 D HN 0.451 nan 8.370 nan 0.000 0.466 3 L N -0.165 121.083 121.223 0.041 0.000 2.051 3 L HA -0.240 4.100 4.340 -0.000 0.000 0.214 3 L C 2.161 179.078 176.870 0.080 0.000 1.076 3 L CA 1.817 56.703 54.840 0.077 0.000 0.758 3 L CB -0.250 41.881 42.059 0.120 0.000 0.890 3 L HN 0.594 nan 8.230 nan 0.000 0.433 4 E N -0.315 119.921 120.200 0.060 0.000 2.038 4 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 4 E C 1.766 178.394 176.600 0.046 0.000 1.000 4 E CA 1.704 58.136 56.400 0.053 0.000 0.803 4 E CB 0.001 29.722 29.700 0.035 0.000 0.750 4 E HN 0.534 nan 8.360 nan 0.000 0.448 5 D N 0.383 120.803 120.400 0.032 0.000 2.106 5 D HA -0.165 4.475 4.640 -0.000 0.000 0.191 5 D C 1.701 178.018 176.300 0.028 0.000 0.997 5 D CA 0.854 54.869 54.000 0.025 0.000 0.834 5 D CB -0.515 40.294 40.800 0.015 0.000 0.956 5 D HN 0.106 nan 8.370 nan 0.000 0.448 6 N N 0.153 118.868 118.700 0.026 0.000 2.149 6 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 6 N C 1.794 177.338 175.510 0.056 0.000 1.019 6 N CA 0.771 53.834 53.050 0.022 0.000 0.857 6 N CB -0.194 38.288 38.487 -0.008 0.000 0.997 6 N HN 0.230 nan 8.380 nan 0.000 0.426 7 M N 0.641 120.292 119.600 0.085 0.000 2.200 7 M HA -0.027 4.453 4.480 -0.000 0.000 0.265 7 M C 1.825 178.175 176.300 0.083 0.000 1.066 7 M CA 0.920 56.290 55.300 0.116 0.000 1.127 7 M CB -0.788 31.902 32.600 0.149 0.000 1.379 7 M HN 0.134 nan 8.290 nan 0.000 0.420 8 E N -0.121 120.113 120.200 0.057 0.000 2.051 8 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 8 E C 1.885 178.508 176.600 0.038 0.000 0.991 8 E CA 1.943 58.368 56.400 0.042 0.000 0.799 8 E CB 0.051 29.768 29.700 0.030 0.000 0.748 8 E HN 0.421 nan 8.360 nan 0.000 0.449 9 T N 1.216 115.791 114.554 0.035 0.000 2.635 9 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 9 T C 1.671 176.392 174.700 0.036 0.000 1.040 9 T CA 0.972 63.089 62.100 0.028 0.000 1.156 9 T CB -0.262 68.618 68.868 0.020 0.000 0.863 9 T HN 0.009 nan 8.240 nan 0.000 0.430 10 L N 1.688 122.942 121.223 0.051 0.000 2.042 10 L HA -0.045 4.295 4.340 -0.000 0.000 0.210 10 L C 2.302 179.207 176.870 0.059 0.000 1.076 10 L CA 1.572 56.449 54.840 0.062 0.000 0.749 10 L CB -1.219 40.897 42.059 0.095 0.000 0.893 10 L HN 0.217 nan 8.230 nan 0.000 0.432 11 N N -0.526 118.212 118.700 0.062 0.000 2.135 11 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 11 N C 1.460 176.993 175.510 0.038 0.000 1.027 11 N CA 1.274 54.357 53.050 0.055 0.000 0.849 11 N CB -0.066 38.455 38.487 0.057 0.000 1.002 11 N HN 0.271 nan 8.380 nan 0.000 0.425 12 D N 0.343 120.763 120.400 0.032 0.000 2.092 12 D HA -0.141 4.499 4.640 -0.000 0.000 0.193 12 D C 1.458 177.771 176.300 0.022 0.000 0.994 12 D CA 0.910 54.925 54.000 0.024 0.000 0.828 12 D CB -0.565 40.247 40.800 0.020 0.000 0.963 12 D HN 0.354 nan 8.370 nan 0.000 0.450 13 N N 0.437 119.151 118.700 0.023 0.000 2.223 13 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 13 N C 1.964 177.486 175.510 0.020 0.000 1.016 13 N CA 0.200 53.261 53.050 0.019 0.000 0.863 13 N CB -0.142 38.356 38.487 0.019 0.000 0.983 13 N HN 0.118 nan 8.380 nan 0.000 0.429 14 L N 2.044 123.282 121.223 0.025 0.000 2.046 14 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 14 L C 2.032 178.914 176.870 0.020 0.000 1.077 14 L CA 1.731 56.586 54.840 0.024 0.000 0.747 14 L CB -0.284 41.794 42.059 0.032 0.000 0.896 14 L HN -0.007 nan 8.230 nan 0.000 0.432 15 K N -1.382 119.030 120.400 0.020 0.000 2.026 15 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 15 K C 1.915 178.523 176.600 0.013 0.000 1.048 15 K CA 1.573 57.870 56.287 0.017 0.000 0.929 15 K CB -0.477 32.033 32.500 0.016 0.000 0.713 15 K HN 0.187 nan 8.250 nan 0.000 0.439 16 V N 2.093 122.015 119.914 0.013 0.000 2.370 16 V HA -0.290 3.830 4.120 -0.000 0.000 0.252 16 V C 2.149 178.248 176.094 0.010 0.000 1.068 16 V CA 1.819 64.125 62.300 0.010 0.000 1.061 16 V CB -0.580 31.250 31.823 0.010 0.000 0.656 16 V HN 0.301 nan 8.190 nan 0.000 0.455 17 I N -0.512 120.065 120.570 0.011 0.000 2.286 17 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 17 I C 2.509 178.631 176.117 0.009 0.000 1.104 17 I CA 1.347 62.653 61.300 0.010 0.000 1.397 17 I CB -0.487 37.519 38.000 0.011 0.000 1.072 17 I HN 0.367 nan 8.210 nan 0.000 0.417 18 E N 1.381 121.587 120.200 0.010 0.000 2.031 18 E HA -0.243 4.107 4.350 -0.000 0.000 0.193 18 E C 2.155 178.760 176.600 0.008 0.000 0.994 18 E CA 1.311 57.717 56.400 0.009 0.000 0.800 18 E CB -0.082 29.624 29.700 0.011 0.000 0.752 18 E HN 0.412 nan 8.360 nan 0.000 0.447 19 K N 0.818 121.223 120.400 0.008 0.000 2.147 19 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 19 K C 0.864 177.467 176.600 0.006 0.000 1.049 19 K CA 0.438 56.729 56.287 0.007 0.000 0.936 19 K CB -0.144 32.360 32.500 0.007 0.000 0.722 19 K HN 0.049 nan 8.250 nan 0.000 0.446 20 A N 1.831 124.655 122.820 0.006 0.000 2.613 20 A HA -0.182 4.138 4.320 -0.000 0.000 0.230 20 A C 0.784 178.370 177.584 0.004 0.000 1.051 20 A CA 0.613 52.652 52.037 0.005 0.000 0.754 20 A CB 0.131 19.134 19.000 0.005 0.000 0.979 20 A HN 0.251 nan 8.150 nan 0.000 0.510 21 D N -0.076 120.326 120.400 0.003 0.000 2.490 21 D HA 0.036 4.676 4.640 -0.000 0.000 0.244 21 D C 0.513 176.814 176.300 0.001 0.000 0.979 21 D CA 1.100 55.101 54.000 0.002 0.000 0.924 21 D CB 0.239 41.039 40.800 0.002 0.000 1.075 21 D HN 0.855 nan 8.370 nan 0.000 0.488 22 N N -1.784 116.916 118.700 0.001 0.000 2.509 22 N HA 0.454 5.194 4.740 -0.000 0.000 0.280 22 N C 0.584 176.093 175.510 -0.001 0.000 1.306 22 N CA -0.117 52.932 53.050 -0.001 0.000 0.782 22 N CB 1.684 40.170 38.487 -0.002 0.000 1.493 22 N HN -0.178 nan 8.380 nan 0.000 0.498 23 A N 0.613 123.431 122.820 -0.003 0.000 1.892 23 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 23 A C 2.233 179.814 177.584 -0.005 0.000 1.188 23 A CA 2.363 54.397 52.037 -0.005 0.000 0.631 23 A CB -1.810 17.185 19.000 -0.009 0.000 0.822 23 A HN 0.876 nan 8.150 nan 0.000 0.447 24 A N -0.841 121.975 122.820 -0.006 0.000 1.908 24 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 24 A C 2.102 179.684 177.584 -0.003 0.000 1.181 24 A CA 1.866 53.899 52.037 -0.006 0.000 0.627 24 A CB -0.606 18.390 19.000 -0.006 0.000 0.818 24 A HN 0.689 nan 8.150 nan 0.000 0.445 25 Q N -0.780 119.019 119.800 -0.002 0.000 2.230 25 Q HA -0.040 4.300 4.340 -0.000 0.000 0.202 25 Q C 2.029 178.030 176.000 0.002 0.000 0.963 25 Q CA 1.306 57.110 55.803 0.000 0.000 0.866 25 Q CB -0.214 28.525 28.738 0.001 0.000 0.931 25 Q HN 0.499 nan 8.270 nan 0.000 0.452 26 V N 1.194 121.109 119.914 0.002 0.000 2.323 26 V HA -0.254 3.866 4.120 -0.000 0.000 0.244 26 V C 2.254 178.349 176.094 0.003 0.000 1.041 26 V CA 1.947 64.249 62.300 0.003 0.000 1.025 26 V CB -0.439 31.386 31.823 0.004 0.000 0.656 26 V HN 0.324 nan 8.190 nan 0.000 0.451 27 K N 0.817 121.217 120.400 -0.000 0.000 2.032 27 K HA -0.287 4.033 4.320 -0.000 0.000 0.209 27 K C 1.860 178.460 176.600 -0.000 0.000 1.048 27 K CA 2.482 58.768 56.287 -0.002 0.000 0.927 27 K CB -0.545 31.951 32.500 -0.007 0.000 0.712 27 K HN 0.426 nan 8.250 nan 0.000 0.441 28 D N -0.108 120.292 120.400 -0.001 0.000 2.092 28 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 28 D C 1.798 178.100 176.300 0.002 0.000 0.994 28 D CA 1.907 55.907 54.000 0.000 0.000 0.828 28 D CB -0.341 40.459 40.800 0.000 0.000 0.963 28 D HN 0.397 nan 8.370 nan 0.000 0.450 29 A N -0.016 122.806 122.820 0.004 0.000 1.908 29 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 29 A C 2.487 180.076 177.584 0.008 0.000 1.181 29 A CA 1.334 53.376 52.037 0.007 0.000 0.627 29 A CB -0.907 18.098 19.000 0.009 0.000 0.818 29 A HN 0.375 nan 8.150 nan 0.000 0.445 30 L N -0.689 120.539 121.223 0.008 0.000 2.093 30 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 30 L C 2.790 179.664 176.870 0.006 0.000 1.085 30 L CA 1.706 56.551 54.840 0.008 0.000 0.755 30 L CB -0.818 41.246 42.059 0.009 0.000 0.904 30 L HN 0.378 nan 8.230 nan 0.000 0.435 31 T N -0.562 113.994 114.554 0.003 0.000 2.746 31 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 31 T C 1.877 176.577 174.700 0.000 0.000 1.039 31 T CA 0.971 63.071 62.100 0.001 0.000 1.142 31 T CB -0.094 68.773 68.868 -0.001 0.000 0.866 31 T HN 0.240 nan 8.240 nan 0.000 0.444 32 K N 1.238 121.639 120.400 0.002 0.000 2.063 32 K HA 0.016 4.336 4.320 -0.000 0.000 0.208 32 K C 2.335 178.937 176.600 0.004 0.000 1.048 32 K CA 1.202 57.490 56.287 0.002 0.000 0.928 32 K CB -0.529 31.974 32.500 0.005 0.000 0.713 32 K HN 0.412 nan 8.250 nan 0.000 0.442 33 M N 0.326 119.931 119.600 0.009 0.000 2.117 33 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 33 M C 2.515 178.821 176.300 0.011 0.000 1.065 33 M CA 1.377 56.686 55.300 0.016 0.000 1.114 33 M CB -0.306 32.308 32.600 0.022 0.000 1.361 33 M HN 0.118 nan 8.290 nan 0.000 0.408 34 R N 0.509 121.012 120.500 0.005 0.000 2.082 34 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 34 R C 2.219 178.510 176.300 -0.015 0.000 1.136 34 R CA 1.991 58.090 56.100 -0.001 0.000 0.935 34 R CB -0.447 29.851 30.300 -0.003 0.000 0.842 34 R HN 0.391 nan 8.270 nan 0.000 0.430 35 A N 0.627 123.438 122.820 -0.016 0.000 1.917 35 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 35 A C 2.345 179.903 177.584 -0.044 0.000 1.182 35 A CA 2.125 54.146 52.037 -0.026 0.000 0.633 35 A CB -0.812 18.177 19.000 -0.019 0.000 0.819 35 A HN 0.579 nan 8.150 nan 0.000 0.448 36 A N -0.423 122.377 122.820 -0.034 0.000 1.898 36 A HA 0.196 4.516 4.320 -0.000 0.000 0.216 36 A C 2.524 180.046 177.584 -0.104 0.000 1.181 36 A CA 2.075 54.084 52.037 -0.047 0.000 0.620 36 A CB -1.030 17.964 19.000 -0.010 0.000 0.819 36 A HN 1.101 nan 8.150 nan 0.000 0.442 37 A N -0.135 122.640 122.820 -0.075 0.000 1.877 37 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 37 A C 2.152 179.544 177.584 -0.321 0.000 1.186 37 A CA 1.545 53.508 52.037 -0.123 0.000 0.620 37 A CB -0.659 18.383 19.000 0.069 0.000 0.822 37 A HN 0.471 nan 8.150 nan 0.000 0.443 38 L N -0.855 120.268 121.223 -0.167 0.000 2.131 38 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 38 L C 2.264 179.010 176.870 -0.206 0.000 1.092 38 L CA 1.626 56.371 54.840 -0.159 0.000 0.759 38 L CB -0.499 41.517 42.059 -0.072 0.000 0.903 38 L HN 0.394 nan 8.230 nan 0.000 0.435 39 D N -0.125 120.162 120.400 -0.188 0.000 2.149 39 D HA -0.110 4.530 4.640 -0.000 0.000 0.201 39 D C 2.172 178.335 176.300 -0.228 0.000 0.972 39 D CA 1.094 54.999 54.000 -0.158 0.000 0.835 39 D CB 0.196 40.938 40.800 -0.096 0.000 0.966 39 D HN 0.232 nan 8.370 nan 0.000 0.476 40 A N 0.037 122.620 122.820 -0.396 0.000 1.969 40 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 40 A C 2.070 179.249 177.584 -0.676 0.000 1.169 40 A CA 1.147 52.885 52.037 -0.498 0.000 0.635 40 A CB -0.660 17.972 19.000 -0.614 0.000 0.810 40 A HN 0.300 nan 8.150 nan 0.000 0.445 41 Q N -0.491 118.746 119.800 -0.937 0.000 2.368 41 Q HA -0.167 4.173 4.340 -0.000 0.000 0.210 41 Q C 1.267 177.206 176.000 -0.102 0.000 0.982 41 Q CA 1.133 56.632 55.803 -0.507 0.000 0.884 41 Q CB 0.044 28.608 28.738 -0.290 0.000 0.933 41 Q HN 0.498 nan 8.270 nan 0.000 0.460 42 K N -0.633 119.710 120.400 -0.095 0.000 2.262 42 K HA 0.136 4.456 4.320 -0.000 0.000 0.200 42 K C 0.547 177.176 176.600 0.047 0.000 1.049 42 K CA 0.500 56.781 56.287 -0.010 0.000 0.979 42 K CB 0.249 32.729 32.500 -0.035 0.000 0.773 42 K HN 0.079 nan 8.250 nan 0.000 0.474 43 A N 1.688 124.553 122.820 0.075 0.000 2.340 43 A HA 0.301 4.621 4.320 -0.000 0.000 0.268 43 A C -0.192 177.469 177.584 0.129 0.000 1.100 43 A CA -0.122 51.971 52.037 0.094 0.000 0.803 43 A CB 0.311 19.363 19.000 0.086 0.000 1.043 43 A HN 0.077 nan 8.150 nan 0.000 0.488 44 T N 5.033 119.593 114.554 0.009 0.000 2.728 44 T HA 0.483 4.833 4.350 -0.000 0.000 0.296 44 T C -2.280 172.316 174.700 -0.172 0.000 0.940 44 T CA -0.652 61.381 62.100 -0.111 0.000 1.013 44 T CB 0.655 69.473 68.868 -0.082 0.000 0.912 44 T HN 0.593 nan 8.240 nan 0.000 0.484 45 P HA 0.241 nan 4.420 nan 0.000 0.274 45 P C -2.223 174.982 177.300 -0.158 0.000 1.231 45 P CA -1.681 61.259 63.100 -0.268 0.000 0.790 45 P CB 0.607 32.007 31.700 -0.500 0.000 0.951 46 P HA -0.155 nan 4.420 nan 0.000 0.215 46 P C 1.303 178.577 177.300 -0.042 0.000 1.157 46 P CA 1.864 64.939 63.100 -0.041 0.000 0.874 46 P CB -0.068 31.626 31.700 -0.010 0.000 0.790 47 K N -1.064 119.320 120.400 -0.027 0.000 2.442 47 K HA -0.015 4.305 4.320 -0.000 0.000 0.198 47 K C 1.224 177.814 176.600 -0.016 0.000 1.044 47 K CA 0.807 57.097 56.287 0.004 0.000 0.948 47 K CB -0.490 32.048 32.500 0.063 0.000 0.762 47 K HN 0.174 nan 8.250 nan 0.000 0.472 48 L N -0.132 121.034 121.223 -0.095 0.000 3.014 48 L HA 0.143 4.483 4.340 -0.000 0.000 0.263 48 L C 1.190 178.001 176.870 -0.099 0.000 1.207 48 L CA -0.217 54.553 54.840 -0.117 0.000 1.017 48 L CB 0.268 42.175 42.059 -0.254 0.000 1.360 48 L HN 0.050 nan 8.230 nan 0.000 0.560 49 E N 0.932 121.090 120.200 -0.071 0.000 2.130 49 E HA -0.264 4.086 4.350 -0.000 0.000 0.196 49 E C 0.842 177.419 176.600 -0.039 0.000 0.998 49 E CA 1.539 57.907 56.400 -0.054 0.000 0.806 49 E CB 0.234 29.913 29.700 -0.036 0.000 0.738 49 E HN 0.403 nan 8.360 nan 0.000 0.459 50 D N -0.133 120.249 120.400 -0.029 0.000 2.339 50 D HA 0.005 4.645 4.640 -0.000 0.000 0.217 50 D C -0.205 176.084 176.300 -0.018 0.000 1.050 50 D CA 0.183 54.172 54.000 -0.019 0.000 0.856 50 D CB 0.316 41.110 40.800 -0.011 0.000 0.922 50 D HN -0.115 nan 8.370 nan 0.000 0.518 51 K N 0.331 120.715 120.400 -0.027 0.000 2.118 51 K HA 0.224 4.544 4.320 -0.000 0.000 0.267 51 K C 0.251 176.839 176.600 -0.020 0.000 0.991 51 K CA -0.382 55.893 56.287 -0.020 0.000 0.916 51 K CB 1.579 34.064 32.500 -0.026 0.000 1.041 51 K HN -0.049 nan 8.250 nan 0.000 0.455 52 S N 1.998 117.692 115.700 -0.009 0.000 2.585 52 S HA 0.150 4.620 4.470 -0.000 0.000 0.273 52 S C -1.668 172.929 174.600 -0.004 0.000 1.339 52 S CA -0.938 57.259 58.200 -0.006 0.000 1.028 52 S CB 0.615 63.814 63.200 -0.000 0.000 0.906 52 S HN 0.268 nan 8.310 nan 0.000 0.528 53 P HA 0.071 nan 4.420 nan 0.000 0.223 53 P C 0.382 177.690 177.300 0.012 0.000 1.151 53 P CA 0.804 63.908 63.100 0.007 0.000 0.787 53 P CB 0.023 31.728 31.700 0.009 0.000 0.788 54 D N -0.949 119.456 120.400 0.009 0.000 2.339 54 D HA -0.012 4.628 4.640 -0.000 0.000 0.217 54 D C 0.042 176.351 176.300 0.014 0.000 1.050 54 D CA 0.063 54.069 54.000 0.011 0.000 0.856 54 D CB -0.192 40.613 40.800 0.007 0.000 0.922 54 D HN 0.051 nan 8.370 nan 0.000 0.518 55 S N 0.055 115.763 115.700 0.013 0.000 2.558 55 S HA 0.063 4.533 4.470 -0.000 0.000 0.288 55 S C -1.517 173.101 174.600 0.029 0.000 1.318 55 S CA -1.020 57.191 58.200 0.018 0.000 1.056 55 S CB 1.157 64.366 63.200 0.014 0.000 0.853 55 S HN -0.049 nan 8.310 nan 0.000 0.505 56 P HA -0.222 nan 4.420 nan 0.000 0.219 56 P C 1.106 178.455 177.300 0.080 0.000 1.158 56 P CA 1.772 64.904 63.100 0.053 0.000 0.895 56 P CB 0.003 31.736 31.700 0.054 0.000 0.792 57 E N -1.697 118.557 120.200 0.089 0.000 2.047 57 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 57 E C 2.116 178.710 176.600 -0.010 0.000 0.987 57 E CA 1.084 57.558 56.400 0.123 0.000 0.799 57 E CB -0.688 29.112 29.700 0.166 0.000 0.752 57 E HN 0.085 nan 8.360 nan 0.000 0.449 58 M N 0.190 119.779 119.600 -0.018 0.000 2.149 58 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 58 M C 2.274 178.621 176.300 0.079 0.000 1.064 58 M CA 1.168 56.467 55.300 -0.001 0.000 1.102 58 M CB -1.001 31.598 32.600 -0.001 0.000 1.369 58 M HN 0.304 nan 8.290 nan 0.000 0.408 59 C N 0.046 119.380 119.300 0.057 0.000 2.466 59 C HA -0.155 4.305 4.460 -0.000 0.000 0.278 59 C C 2.453 177.480 174.990 0.061 0.000 1.288 59 C CA 1.180 60.230 59.018 0.054 0.000 1.722 59 C CB -1.042 26.718 27.740 0.034 0.000 2.017 59 C HN 0.592 nan 8.230 nan 0.000 0.488 60 D N -0.318 120.133 120.400 0.085 0.000 2.144 60 D HA -0.181 4.459 4.640 -0.000 0.000 0.199 60 D C 1.847 178.208 176.300 0.101 0.000 0.984 60 D CA 1.127 55.197 54.000 0.116 0.000 0.834 60 D CB -0.239 40.690 40.800 0.215 0.000 0.955 60 D HN 0.445 nan 8.370 nan 0.000 0.465 61 F N 1.139 120.991 119.950 -0.163 0.000 2.046 61 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 61 F C 2.188 177.955 175.800 -0.054 0.000 1.123 61 F CA 1.940 59.774 58.000 -0.278 0.000 1.199 61 F CB -0.862 37.841 39.000 -0.494 0.000 0.972 61 F HN 0.021 nan 8.300 nan 0.000 0.474 62 A N 0.643 123.473 122.820 0.017 0.000 1.917 62 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 62 A C 2.425 180.015 177.584 0.010 0.000 1.182 62 A CA 2.226 54.281 52.037 0.029 0.000 0.633 62 A CB -1.724 17.328 19.000 0.087 0.000 0.819 62 A HN 0.605 nan 8.150 nan 0.000 0.448 63 A N -0.576 122.241 122.820 -0.006 0.000 1.978 63 A HA 0.065 4.385 4.320 -0.000 0.000 0.220 63 A C 2.402 179.972 177.584 -0.024 0.000 1.170 63 A CA 2.030 54.074 52.037 0.011 0.000 0.636 63 A CB -1.406 17.601 19.000 0.011 0.000 0.810 63 A HN 0.799 nan 8.150 nan 0.000 0.448 64 G N -1.062 107.634 108.800 -0.172 0.000 2.446 64 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 64 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 64 G C 1.359 176.029 174.900 -0.383 0.000 1.168 64 G CA 1.127 46.034 45.100 -0.322 0.000 0.771 64 G HN 0.507 nan 8.290 nan 0.000 0.551 65 F N -0.208 119.641 119.950 -0.168 0.000 2.325 65 F HA 0.041 4.568 4.527 -0.000 0.000 0.299 65 F C 2.440 178.210 175.800 -0.050 0.000 1.090 65 F CA 1.131 59.052 58.000 -0.131 0.000 1.392 65 F CB -0.270 38.625 39.000 -0.175 0.000 1.053 65 F HN 0.191 nan 8.300 nan 0.000 0.521 66 H N 0.747 119.845 119.070 0.047 0.000 2.321 66 H HA -0.158 4.398 4.556 0.000 0.000 0.300 66 H C 2.334 177.662 175.328 -0.001 0.000 1.087 66 H CA 1.769 57.831 56.048 0.024 0.000 1.319 66 H CB -0.067 29.700 29.762 0.009 0.000 1.379 66 H HN 0.126 nan 8.280 nan 0.000 0.501 67 I N 0.731 121.297 120.570 -0.006 0.000 2.163 67 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 67 I C 2.818 178.885 176.117 -0.085 0.000 1.085 67 I CA 0.827 62.090 61.300 -0.061 0.000 1.347 67 I CB -0.863 37.111 38.000 -0.044 0.000 1.044 67 I HN 0.263 nan 8.210 nan 0.000 0.408 68 L N 0.638 121.822 121.223 -0.066 0.000 2.017 68 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 68 L C 2.508 179.363 176.870 -0.026 0.000 1.073 68 L CA 1.594 56.411 54.840 -0.039 0.000 0.745 68 L CB -0.473 41.580 42.059 -0.009 0.000 0.894 68 L HN -0.065 nan 8.230 nan 0.000 0.432 69 V N -0.010 119.889 119.914 -0.024 0.000 2.287 69 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 69 V C 2.626 178.669 176.094 -0.084 0.000 1.053 69 V CA 1.873 64.146 62.300 -0.044 0.000 1.027 69 V CB -1.701 30.092 31.823 -0.050 0.000 0.646 69 V HN 0.652 nan 8.190 nan 0.000 0.447 70 G N -1.207 107.502 108.800 -0.151 0.000 2.469 70 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.220 70 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.220 70 G C 1.521 176.373 174.900 -0.081 0.000 1.136 70 G CA 1.078 46.091 45.100 -0.145 0.000 0.759 70 G HN 0.576 nan 8.290 nan 0.000 0.562 71 Q N -0.632 119.131 119.800 -0.063 0.000 2.212 71 Q HA 0.198 4.538 4.340 -0.000 0.000 0.199 71 Q C 2.591 178.578 176.000 -0.022 0.000 0.950 71 Q CA 0.214 55.993 55.803 -0.040 0.000 0.863 71 Q CB -0.005 28.711 28.738 -0.037 0.000 0.944 71 Q HN 0.510 nan 8.270 nan 0.000 0.465 72 I N 1.312 121.870 120.570 -0.019 0.000 2.208 72 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 72 I C 1.522 177.640 176.117 0.000 0.000 1.097 72 I CA 1.163 62.461 61.300 -0.005 0.000 1.363 72 I CB -0.155 37.845 38.000 -0.001 0.000 1.051 72 I HN 0.156 nan 8.210 nan 0.000 0.413 73 D N 0.767 121.162 120.400 -0.009 0.000 2.123 73 D HA -0.187 4.453 4.640 -0.000 0.000 0.196 73 D C 1.793 178.108 176.300 0.025 0.000 0.992 73 D CA 1.258 55.261 54.000 0.005 0.000 0.833 73 D CB -0.422 40.370 40.800 -0.014 0.000 0.954 73 D HN 0.328 nan 8.370 nan 0.000 0.455 74 D N 0.499 120.899 120.400 -0.000 0.000 2.123 74 D HA -0.124 4.516 4.640 -0.000 0.000 0.196 74 D C 1.996 178.321 176.300 0.041 0.000 0.992 74 D CA 1.333 55.332 54.000 -0.000 0.000 0.833 74 D CB -0.235 40.547 40.800 -0.029 0.000 0.954 74 D HN 0.164 nan 8.370 nan 0.000 0.455 75 A N 0.587 123.424 122.820 0.028 0.000 1.930 75 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 75 A C 2.389 180.001 177.584 0.047 0.000 1.175 75 A CA 0.629 52.686 52.037 0.034 0.000 0.627 75 A CB -0.713 18.298 19.000 0.018 0.000 0.815 75 A HN 0.174 nan 8.150 nan 0.000 0.443 76 L N -1.481 119.770 121.223 0.046 0.000 2.083 76 L HA -0.232 4.108 4.340 -0.000 0.000 0.209 76 L C 2.559 179.460 176.870 0.052 0.000 1.083 76 L CA 1.891 56.754 54.840 0.038 0.000 0.752 76 L CB -0.483 41.594 42.059 0.029 0.000 0.899 76 L HN 0.689 nan 8.230 nan 0.000 0.433 77 H N -0.314 118.751 119.070 -0.009 0.000 2.319 77 H HA -0.183 4.373 4.556 -0.000 0.000 0.299 77 H C 2.159 177.483 175.328 -0.007 0.000 1.092 77 H CA 1.904 57.947 56.048 -0.008 0.000 1.302 77 H CB 0.058 29.814 29.762 -0.009 0.000 1.373 77 H HN 0.169 nan 8.280 nan 0.000 0.497 78 L N -0.189 121.127 121.223 0.155 0.000 1.976 78 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 78 L C 2.934 179.809 176.870 0.009 0.000 1.071 78 L CA 1.065 55.955 54.840 0.083 0.000 0.746 78 L CB -0.894 41.212 42.059 0.079 0.000 0.890 78 L HN 0.431 nan 8.230 nan 0.000 0.432 79 A N -0.080 122.746 122.820 0.010 0.000 1.986 79 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 79 A C 2.140 179.707 177.584 -0.027 0.000 1.171 79 A CA 2.134 54.168 52.037 -0.005 0.000 0.640 79 A CB -0.715 18.285 19.000 0.001 0.000 0.811 79 A HN 0.499 nan 8.150 nan 0.000 0.451 80 N N -0.778 117.890 118.700 -0.053 0.000 2.216 80 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 80 N C 1.481 176.934 175.510 -0.094 0.000 1.017 80 N CA 1.341 54.343 53.050 -0.080 0.000 0.861 80 N CB -0.069 38.344 38.487 -0.122 0.000 0.986 80 N HN 0.580 nan 8.380 nan 0.000 0.428 81 E N -0.239 119.891 120.200 -0.115 0.000 2.502 81 E HA 0.091 4.441 4.350 -0.000 0.000 0.194 81 E C 0.788 177.361 176.600 -0.045 0.000 1.062 81 E CA 0.404 56.746 56.400 -0.096 0.000 0.867 81 E CB -0.454 29.182 29.700 -0.106 0.000 0.888 81 E HN 0.411 nan 8.360 nan 0.000 0.510 82 G N 1.055 109.834 108.800 -0.035 0.000 2.184 82 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.264 82 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.264 82 G C 0.187 175.081 174.900 -0.009 0.000 0.975 82 G CA 0.422 45.510 45.100 -0.019 0.000 0.642 82 G HN 0.304 nan 8.290 nan 0.000 0.536 83 K N 1.322 121.720 120.400 -0.004 0.000 2.199 83 K HA 0.356 4.676 4.320 -0.000 0.000 0.226 83 K C 1.831 178.436 176.600 0.008 0.000 1.237 83 K CA 0.030 56.321 56.287 0.006 0.000 1.170 83 K CB 0.576 33.086 32.500 0.017 0.000 1.418 83 K HN 0.217 nan 8.250 nan 0.000 0.255 84 V N 1.477 121.393 119.914 0.004 0.000 2.231 84 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 84 V C 2.344 178.442 176.094 0.007 0.000 1.054 84 V CA 1.765 64.067 62.300 0.004 0.000 1.015 84 V CB -0.378 31.446 31.823 0.002 0.000 0.638 84 V HN 0.587 nan 8.190 nan 0.000 0.444 85 K N 0.058 120.462 120.400 0.006 0.000 2.057 85 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 85 K C 2.256 178.861 176.600 0.008 0.000 1.049 85 K CA 1.739 58.030 56.287 0.006 0.000 0.931 85 K CB -0.178 32.326 32.500 0.005 0.000 0.714 85 K HN 0.752 nan 8.250 nan 0.000 0.440 86 E N 0.037 120.243 120.200 0.010 0.000 2.285 86 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 86 E C 1.812 178.421 176.600 0.015 0.000 0.997 86 E CA 0.921 57.328 56.400 0.012 0.000 0.845 86 E CB -0.087 29.622 29.700 0.015 0.000 0.782 86 E HN 0.266 nan 8.360 nan 0.000 0.491 87 A N 1.842 124.672 122.820 0.017 0.000 1.908 87 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 87 A C 2.220 179.812 177.584 0.012 0.000 1.181 87 A CA 1.825 53.872 52.037 0.017 0.000 0.627 87 A CB -0.579 18.430 19.000 0.015 0.000 0.818 87 A HN 0.270 nan 8.150 nan 0.000 0.445 88 Q N -0.632 119.174 119.800 0.010 0.000 2.170 88 Q HA -0.025 4.314 4.340 -0.000 0.000 0.203 88 Q C 2.371 178.376 176.000 0.007 0.000 0.976 88 Q CA 1.351 57.159 55.803 0.008 0.000 0.858 88 Q CB -0.413 28.330 28.738 0.007 0.000 0.907 88 Q HN 0.697 nan 8.270 nan 0.000 0.433 89 A N 1.068 123.892 122.820 0.007 0.000 1.877 89 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 89 A C 2.304 179.890 177.584 0.004 0.000 1.186 89 A CA 1.683 53.723 52.037 0.005 0.000 0.620 89 A CB -0.988 18.015 19.000 0.005 0.000 0.822 89 A HN 0.405 nan 8.150 nan 0.000 0.443 90 A N -0.230 122.593 122.820 0.005 0.000 1.902 90 A HA 0.153 4.473 4.320 -0.000 0.000 0.217 90 A C 2.498 180.083 177.584 0.002 0.000 1.181 90 A CA 2.132 54.171 52.037 0.003 0.000 0.623 90 A CB -1.012 17.992 19.000 0.006 0.000 0.818 90 A HN 1.098 nan 8.150 nan 0.000 0.443 91 A N -0.621 122.203 122.820 0.005 0.000 1.933 91 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 91 A C 1.975 179.562 177.584 0.005 0.000 1.175 91 A CA 1.717 53.757 52.037 0.006 0.000 0.628 91 A CB -0.424 18.582 19.000 0.009 0.000 0.814 91 A HN 0.448 nan 8.150 nan 0.000 0.444 92 E N -0.172 120.031 120.200 0.005 0.000 2.058 92 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 92 E C 2.100 178.700 176.600 0.000 0.000 0.997 92 E CA 1.511 57.914 56.400 0.005 0.000 0.801 92 E CB -0.392 29.311 29.700 0.004 0.000 0.746 92 E HN 0.779 nan 8.360 nan 0.000 0.450 93 Q N 0.122 119.920 119.800 -0.003 0.000 2.297 93 Q HA -0.087 4.253 4.340 -0.000 0.000 0.208 93 Q C 2.316 178.308 176.000 -0.014 0.000 0.981 93 Q CA 0.511 56.309 55.803 -0.008 0.000 0.876 93 Q CB -0.082 28.650 28.738 -0.010 0.000 0.921 93 Q HN 0.266 nan 8.270 nan 0.000 0.446 94 L N 0.104 121.320 121.223 -0.012 0.000 2.042 94 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 94 L C 2.196 179.052 176.870 -0.023 0.000 1.076 94 L CA 1.334 56.163 54.840 -0.018 0.000 0.749 94 L CB -0.412 41.643 42.059 -0.008 0.000 0.893 94 L HN 0.150 nan 8.230 nan 0.000 0.432 95 K N -0.253 120.141 120.400 -0.010 0.000 2.144 95 K HA -0.231 4.089 4.320 -0.000 0.000 0.209 95 K C 2.047 178.635 176.600 -0.020 0.000 1.047 95 K CA 2.200 58.484 56.287 -0.005 0.000 0.927 95 K CB -0.337 32.169 32.500 0.009 0.000 0.716 95 K HN 0.536 nan 8.250 nan 0.000 0.454 96 T N -1.739 112.801 114.554 -0.024 0.000 2.821 96 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 96 T C 1.915 176.581 174.700 -0.057 0.000 1.046 96 T CA 1.708 63.789 62.100 -0.032 0.000 1.139 96 T CB -0.584 68.268 68.868 -0.025 0.000 0.871 96 T HN 0.108 nan 8.240 nan 0.000 0.454 97 T N 1.472 115.984 114.554 -0.069 0.000 2.821 97 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 97 T C 2.348 176.947 174.700 -0.168 0.000 1.046 97 T CA 1.200 63.237 62.100 -0.105 0.000 1.139 97 T CB -0.854 67.955 68.868 -0.098 0.000 0.871 97 T HN 0.532 nan 8.240 nan 0.000 0.454 98 C N 1.910 121.113 119.300 -0.162 0.000 2.436 98 C HA -0.064 4.396 4.460 -0.000 0.000 0.277 98 C C 2.662 177.420 174.990 -0.388 0.000 1.241 98 C CA 0.551 59.401 59.018 -0.281 0.000 1.721 98 C CB -1.469 26.198 27.740 -0.123 0.000 2.043 98 C HN 0.657 nan 8.230 nan 0.000 0.472 99 N N 1.487 120.105 118.700 -0.137 0.000 2.142 99 N HA -0.058 4.682 4.740 -0.000 0.000 0.186 99 N C 1.938 177.416 175.510 -0.055 0.000 1.023 99 N CA 1.122 54.158 53.050 -0.024 0.000 0.852 99 N CB -0.282 38.221 38.487 0.027 0.000 0.998 99 N HN 0.503 nan 8.380 nan 0.000 0.424 100 A N 0.745 123.515 122.820 -0.084 0.000 1.903 100 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 100 A C 2.524 180.054 177.584 -0.091 0.000 1.191 100 A CA 1.636 53.626 52.037 -0.078 0.000 0.638 100 A CB -1.345 17.608 19.000 -0.078 0.000 0.823 100 A HN 0.583 nan 8.150 nan 0.000 0.451 101 C N -1.243 117.972 119.300 -0.142 0.000 2.476 101 C HA -0.031 4.429 4.460 -0.000 0.000 0.278 101 C C 2.553 177.565 174.990 0.036 0.000 1.274 101 C CA 1.213 60.189 59.018 -0.070 0.000 1.713 101 C CB -1.566 26.056 27.740 -0.196 0.000 2.039 101 C HN 0.756 nan 8.230 nan 0.000 0.484 102 H N -0.237 118.859 119.070 0.044 0.000 2.352 102 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 102 H C 2.420 177.746 175.328 -0.003 0.000 1.097 102 H CA 1.702 57.779 56.048 0.048 0.000 1.311 102 H CB -0.029 29.756 29.762 0.038 0.000 1.377 102 H HN 0.451 nan 8.280 nan 0.000 0.504 103 Q N 1.081 120.924 119.800 0.072 0.000 2.133 103 Q HA -0.174 4.166 4.340 -0.000 0.000 0.208 103 Q C 2.000 177.943 176.000 -0.094 0.000 0.991 103 Q CA 1.542 57.337 55.803 -0.013 0.000 0.867 103 Q CB -0.174 28.536 28.738 -0.047 0.000 0.911 103 Q HN 0.528 nan 8.270 nan 0.000 0.417 104 K N -1.360 118.911 120.400 -0.215 0.000 2.128 104 K HA -0.011 4.309 4.320 -0.000 0.000 0.202 104 K C 1.270 177.514 176.600 -0.594 0.000 1.050 104 K CA 0.906 56.858 56.287 -0.559 0.000 0.966 104 K CB 0.265 32.154 32.500 -1.018 0.000 0.759 104 K HN 0.230 nan 8.250 nan 0.000 0.454 105 Y N -0.754 119.601 120.300 0.092 0.000 2.499 105 Y HA 0.225 4.775 4.550 0.000 0.000 0.253 105 Y C 0.772 176.727 175.900 0.092 0.000 1.105 105 Y CA -0.978 57.171 58.100 0.081 0.000 1.240 105 Y CB 0.599 39.127 38.460 0.113 0.000 1.289 105 Y HN -0.142 nan 8.280 nan 0.000 0.534 106 R N 0.000 120.644 120.500 0.241 0.000 2.786 106 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 106 R CA 0.000 56.205 56.100 0.175 0.000 0.921 106 R CB 0.000 30.373 30.300 0.122 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535