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 3mqb_1_E DATA FIRST_RESID 50 DATA SEQUENCE SEACRDGLRA VMECRNVTHL LQQELTEAQK GFQDVEAQAA TCNHTVMALM DATA SEQUENCE ASLDAEKAQG QKKVEELEGE ITTLNHKLQD ASAEVERLRR ENQVLSVRIA DATA SEQUENCE DKKYYP 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 50 S HA 0.000 nan 4.470 nan 0.000 0.327 50 S C 0.000 174.600 174.600 0.000 0.000 1.055 50 S CA 0.000 58.200 58.200 0.000 0.000 1.107 50 S CB 0.000 63.200 63.200 0.000 0.000 0.593 51 E N 1.299 121.500 120.200 0.000 0.000 2.047 51 E HA 0.154 4.502 4.350 -0.003 0.000 0.191 51 E C 1.840 178.440 176.600 0.001 0.000 0.987 51 E CA 2.347 58.747 56.400 0.001 0.000 0.799 51 E CB -0.624 29.076 29.700 0.001 0.000 0.752 51 E HN 0.619 nan 8.360 nan 0.000 0.449 52 A N 0.017 122.838 122.820 0.001 0.000 2.019 52 A HA -0.179 4.140 4.320 -0.003 0.000 0.219 52 A C 2.559 180.143 177.584 0.001 0.000 1.164 52 A CA 1.420 53.458 52.037 0.001 0.000 0.644 52 A CB -1.202 17.798 19.000 0.001 0.000 0.805 52 A HN 0.541 nan 8.150 nan 0.000 0.449 53 C N -0.254 119.046 119.300 0.001 0.000 2.466 53 C HA -0.026 4.433 4.460 -0.003 0.000 0.278 53 C C 2.867 177.857 174.990 0.001 0.000 1.288 53 C CA 1.199 60.217 59.018 0.001 0.000 1.722 53 C CB -1.145 26.595 27.740 0.001 0.000 2.017 53 C HN 0.736 nan 8.230 nan 0.000 0.488 54 R N 0.471 120.971 120.500 0.001 0.000 2.091 54 R HA -0.160 4.178 4.340 -0.003 0.000 0.238 54 R C 1.627 177.928 176.300 0.001 0.000 1.136 54 R CA 2.533 58.633 56.100 0.000 0.000 0.959 54 R CB -0.724 29.576 30.300 0.000 0.000 0.856 54 R HN 0.525 nan 8.270 nan 0.000 0.437 55 D N -0.482 119.918 120.400 0.001 0.000 2.194 55 D HA -0.034 4.604 4.640 -0.003 0.000 0.204 55 D C 1.793 178.094 176.300 0.002 0.000 0.964 55 D CA 1.364 55.365 54.000 0.002 0.000 0.846 55 D CB -0.193 40.608 40.800 0.002 0.000 0.962 55 D HN 0.543 nan 8.370 nan 0.000 0.490 56 G N 1.329 110.130 108.800 0.002 0.000 2.404 56 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.215 56 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.215 56 G C 1.553 176.455 174.900 0.002 0.000 1.174 56 G CA 0.124 45.225 45.100 0.002 0.000 0.780 56 G HN 0.156 nan 8.290 nan 0.000 0.537 57 L N 0.636 121.860 121.223 0.001 0.000 2.017 57 L HA 0.069 4.408 4.340 -0.003 0.000 0.208 57 L C 2.761 179.632 176.870 0.001 0.000 1.073 57 L CA 1.387 56.228 54.840 0.001 0.000 0.745 57 L CB -0.825 41.234 42.059 0.000 0.000 0.894 57 L HN 0.102 nan 8.230 nan 0.000 0.432 58 R N -0.328 120.173 120.500 0.001 0.000 2.091 58 R HA -0.125 4.213 4.340 -0.003 0.000 0.238 58 R C 2.067 178.369 176.300 0.003 0.000 1.136 58 R CA 1.548 57.649 56.100 0.002 0.000 0.959 58 R CB -0.564 29.738 30.300 0.002 0.000 0.856 58 R HN 0.448 nan 8.270 nan 0.000 0.437 59 A N -0.069 122.753 122.820 0.003 0.000 1.877 59 A HA -0.106 4.212 4.320 -0.003 0.000 0.216 59 A C 2.477 180.064 177.584 0.006 0.000 1.186 59 A CA 1.634 53.673 52.037 0.005 0.000 0.620 59 A CB -0.693 18.309 19.000 0.004 0.000 0.822 59 A HN 0.160 nan 8.150 nan 0.000 0.443 60 V N -0.068 119.849 119.914 0.005 0.000 2.343 60 V HA -0.287 3.832 4.120 -0.003 0.000 0.247 60 V C 2.675 178.772 176.094 0.006 0.000 1.051 60 V CA 2.033 64.336 62.300 0.005 0.000 1.036 60 V CB -0.649 31.176 31.823 0.004 0.000 0.654 60 V HN 0.490 nan 8.190 nan 0.000 0.451 61 M N -0.806 118.797 119.600 0.004 0.000 2.149 61 M HA -0.141 4.337 4.480 -0.003 0.000 0.261 61 M C 2.187 178.491 176.300 0.006 0.000 1.064 61 M CA 1.548 56.849 55.300 0.002 0.000 1.102 61 M CB -1.228 31.372 32.600 -0.001 0.000 1.369 61 M HN 0.334 nan 8.290 nan 0.000 0.408 62 E N -0.393 119.811 120.200 0.008 0.000 2.047 62 E HA -0.128 4.220 4.350 -0.003 0.000 0.191 62 E C 2.315 178.926 176.600 0.018 0.000 0.987 62 E CA 1.099 57.506 56.400 0.013 0.000 0.799 62 E CB -0.646 29.061 29.700 0.011 0.000 0.752 62 E HN 0.494 nan 8.360 nan 0.000 0.449 63 C N 0.904 120.213 119.300 0.016 0.000 2.385 63 C HA -0.153 4.306 4.460 -0.003 0.000 0.275 63 C C 2.663 177.669 174.990 0.026 0.000 1.207 63 C CA 0.573 59.602 59.018 0.019 0.000 1.760 63 C CB -0.918 26.831 27.740 0.014 0.000 2.051 63 C HN 0.427 nan 8.230 nan 0.000 0.467 64 R N 0.796 121.310 120.500 0.022 0.000 2.113 64 R HA -0.161 4.177 4.340 -0.003 0.000 0.244 64 R C 1.920 178.248 176.300 0.047 0.000 1.142 64 R CA 1.799 57.915 56.100 0.026 0.000 0.953 64 R CB -0.490 29.815 30.300 0.009 0.000 0.860 64 R HN 0.658 nan 8.270 nan 0.000 0.438 65 N N -0.135 118.590 118.700 0.043 0.000 2.207 65 N HA -0.090 4.648 4.740 -0.003 0.000 0.182 65 N C 1.935 177.507 175.510 0.104 0.000 1.020 65 N CA 0.857 53.948 53.050 0.069 0.000 0.858 65 N CB -0.310 38.201 38.487 0.041 0.000 0.991 65 N HN 0.010 nan 8.380 nan 0.000 0.427 66 V N 1.707 121.659 119.914 0.063 0.000 2.343 66 V HA -0.206 3.912 4.120 -0.003 0.000 0.247 66 V C 2.698 178.820 176.094 0.046 0.000 1.051 66 V CA 2.230 64.559 62.300 0.047 0.000 1.036 66 V CB -1.087 30.753 31.823 0.029 0.000 0.654 66 V HN 0.531 nan 8.190 nan 0.000 0.451 67 T N -1.987 112.599 114.554 0.053 0.000 2.962 67 T HA -0.269 4.079 4.350 -0.003 0.000 0.270 67 T C 1.792 176.533 174.700 0.067 0.000 1.088 67 T CA 1.731 63.859 62.100 0.046 0.000 1.127 67 T CB -0.534 68.359 68.868 0.042 0.000 0.883 67 T HN 0.659 nan 8.240 nan 0.000 0.493 68 H N 0.861 119.933 119.070 0.005 0.000 2.353 68 H HA 0.083 4.637 4.556 -0.003 0.000 0.300 68 H C 1.982 177.313 175.328 0.005 0.000 1.090 68 H CA 1.639 57.690 56.048 0.005 0.000 1.327 68 H CB -0.622 29.142 29.762 0.004 0.000 1.383 68 H HN 0.337 nan 8.280 nan 0.000 0.508 69 L N -0.408 120.752 121.223 -0.104 0.000 2.093 69 L HA -0.044 4.294 4.340 -0.003 0.000 0.208 69 L C 2.119 178.920 176.870 -0.115 0.000 1.085 69 L CA 1.204 55.956 54.840 -0.147 0.000 0.755 69 L CB -0.891 41.150 42.059 -0.030 0.000 0.904 69 L HN 0.375 nan 8.230 nan 0.000 0.435 70 L N -0.423 120.763 121.223 -0.061 0.000 2.012 70 L HA -0.245 4.094 4.340 -0.003 0.000 0.210 70 L C 2.631 179.471 176.870 -0.051 0.000 1.073 70 L CA 2.018 56.835 54.840 -0.038 0.000 0.748 70 L CB -0.955 41.097 42.059 -0.011 0.000 0.891 70 L HN 0.456 nan 8.230 nan 0.000 0.431 71 Q N -0.928 118.833 119.800 -0.065 0.000 2.096 71 Q HA -0.260 4.078 4.340 -0.003 0.000 0.204 71 Q C 2.276 178.224 176.000 -0.086 0.000 0.982 71 Q CA 2.114 57.881 55.803 -0.060 0.000 0.850 71 Q CB -0.113 28.598 28.738 -0.045 0.000 0.901 71 Q HN 0.601 nan 8.270 nan 0.000 0.422 72 Q N -0.543 119.159 119.800 -0.164 0.000 2.050 72 Q HA -0.183 4.155 4.340 -0.003 0.000 0.202 72 Q C 2.000 177.952 176.000 -0.080 0.000 0.980 72 Q CA 1.331 57.048 55.803 -0.143 0.000 0.840 72 Q CB -0.022 28.588 28.738 -0.213 0.000 0.898 72 Q HN 0.366 nan 8.270 nan 0.000 0.424 73 E N 0.637 120.794 120.200 -0.072 0.000 2.150 73 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 73 E C 2.083 178.669 176.600 -0.023 0.000 0.985 73 E CA 0.688 57.062 56.400 -0.042 0.000 0.814 73 E CB -0.097 29.581 29.700 -0.036 0.000 0.752 73 E HN 0.390 nan 8.360 nan 0.000 0.466 74 L N 0.680 121.893 121.223 -0.017 0.000 2.083 74 L HA -0.165 4.173 4.340 -0.003 0.000 0.209 74 L C 2.418 179.296 176.870 0.014 0.000 1.083 74 L CA 1.315 56.159 54.840 0.006 0.000 0.752 74 L CB -0.521 41.543 42.059 0.008 0.000 0.899 74 L HN 0.117 nan 8.230 nan 0.000 0.433 75 T N -1.453 113.099 114.554 -0.002 0.000 2.812 75 T HA -0.144 4.204 4.350 -0.003 0.000 0.264 75 T C 1.696 176.399 174.700 0.006 0.000 1.042 75 T CA 0.899 63.002 62.100 0.004 0.000 1.140 75 T CB -0.068 68.795 68.868 -0.008 0.000 0.870 75 T HN 0.160 nan 8.240 nan 0.000 0.445 76 E N 1.621 121.816 120.200 -0.009 0.000 2.048 76 E HA -0.142 4.206 4.350 -0.003 0.000 0.202 76 E C 2.420 179.012 176.600 -0.014 0.000 1.021 76 E CA 1.618 58.009 56.400 -0.015 0.000 0.825 76 E CB -0.903 28.781 29.700 -0.027 0.000 0.756 76 E HN 0.458 nan 8.360 nan 0.000 0.454 77 A N 0.700 123.514 122.820 -0.010 0.000 1.892 77 A HA -0.348 3.970 4.320 -0.003 0.000 0.218 77 A C 2.232 179.855 177.584 0.065 0.000 1.188 77 A CA 2.305 54.336 52.037 -0.010 0.000 0.631 77 A CB -0.808 18.210 19.000 0.030 0.000 0.822 77 A HN 0.392 nan 8.150 nan 0.000 0.447 78 Q N -0.264 119.597 119.800 0.102 0.000 2.002 78 Q HA -0.280 4.058 4.340 -0.003 0.000 0.204 78 Q C 2.272 178.341 176.000 0.114 0.000 0.988 78 Q CA 2.337 58.223 55.803 0.138 0.000 0.843 78 Q CB -0.263 28.523 28.738 0.080 0.000 0.908 78 Q HN 0.719 nan 8.270 nan 0.000 0.420 79 K N -0.501 119.933 120.400 0.056 0.000 2.044 79 K HA -0.194 4.124 4.320 -0.003 0.000 0.210 79 K C 1.973 178.592 176.600 0.032 0.000 1.049 79 K CA 1.754 58.063 56.287 0.037 0.000 0.927 79 K CB -0.692 31.816 32.500 0.013 0.000 0.713 79 K HN 0.351 nan 8.250 nan 0.000 0.443 80 G N 0.669 109.465 108.800 -0.007 0.000 2.529 80 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.219 80 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.219 80 G C 1.301 176.159 174.900 -0.069 0.000 1.177 80 G CA 1.034 46.088 45.100 -0.076 0.000 0.773 80 G HN 0.321 nan 8.290 nan 0.000 0.573 81 F N 0.909 120.858 119.950 -0.002 0.000 2.171 81 F HA -0.016 4.509 4.527 -0.003 0.000 0.300 81 F C 3.064 178.865 175.800 0.002 0.000 1.090 81 F CA 1.552 59.552 58.000 -0.000 0.000 1.293 81 F CB -0.305 38.695 39.000 -0.000 0.000 1.013 81 F HN 0.203 nan 8.300 nan 0.000 0.486 82 Q N -0.353 119.561 119.800 0.190 0.000 2.062 82 Q HA -0.154 4.184 4.340 -0.003 0.000 0.196 82 Q C 1.844 177.888 176.000 0.074 0.000 0.967 82 Q CA 1.414 57.284 55.803 0.112 0.000 0.832 82 Q CB -0.162 28.623 28.738 0.078 0.000 0.899 82 Q HN 0.220 nan 8.270 nan 0.000 0.442 83 D N -0.073 120.357 120.400 0.051 0.000 2.123 83 D HA -0.143 4.495 4.640 -0.003 0.000 0.196 83 D C 1.851 178.171 176.300 0.033 0.000 0.992 83 D CA 0.878 54.896 54.000 0.029 0.000 0.833 83 D CB -0.137 40.670 40.800 0.011 0.000 0.954 83 D HN 0.030 nan 8.370 nan 0.000 0.455 84 V N 0.653 120.590 119.914 0.040 0.000 2.358 84 V HA -0.218 3.900 4.120 -0.003 0.000 0.246 84 V C 2.408 178.544 176.094 0.070 0.000 1.047 84 V CA 1.665 63.993 62.300 0.046 0.000 1.035 84 V CB -0.364 31.484 31.823 0.042 0.000 0.658 84 V HN 0.219 nan 8.190 nan 0.000 0.452 85 E N 0.115 120.372 120.200 0.093 0.000 2.070 85 E HA -0.283 4.065 4.350 -0.003 0.000 0.197 85 E C 2.216 178.853 176.600 0.061 0.000 1.004 85 E CA 1.734 58.183 56.400 0.082 0.000 0.805 85 E CB -0.257 29.490 29.700 0.079 0.000 0.744 85 E HN 0.585 nan 8.360 nan 0.000 0.451 86 A N 0.635 123.485 122.820 0.051 0.000 1.855 86 A HA -0.246 4.072 4.320 -0.003 0.000 0.215 86 A C 2.086 179.694 177.584 0.041 0.000 1.191 86 A CA 1.746 53.807 52.037 0.040 0.000 0.613 86 A CB -0.708 18.309 19.000 0.028 0.000 0.829 86 A HN 0.345 nan 8.150 nan 0.000 0.442 87 Q N -0.512 119.310 119.800 0.036 0.000 2.152 87 Q HA -0.186 4.152 4.340 -0.003 0.000 0.206 87 Q C 2.309 178.335 176.000 0.043 0.000 0.985 87 Q CA 1.587 57.410 55.803 0.033 0.000 0.863 87 Q CB -0.438 28.314 28.738 0.024 0.000 0.904 87 Q HN 0.703 nan 8.270 nan 0.000 0.422 88 A N 0.841 123.690 122.820 0.049 0.000 1.929 88 A HA -0.014 4.304 4.320 -0.003 0.000 0.216 88 A C 2.287 179.912 177.584 0.068 0.000 1.176 88 A CA 1.317 53.385 52.037 0.051 0.000 0.628 88 A CB -0.667 18.364 19.000 0.051 0.000 0.816 88 A HN 0.387 nan 8.150 nan 0.000 0.444 89 A N -0.990 121.885 122.820 0.092 0.000 1.898 89 A HA -0.066 4.252 4.320 -0.003 0.000 0.216 89 A C 2.292 180.034 177.584 0.264 0.000 1.181 89 A CA 2.257 54.396 52.037 0.170 0.000 0.620 89 A CB -1.260 17.832 19.000 0.154 0.000 0.819 89 A HN 0.402 nan 8.150 nan 0.000 0.442 90 T N -0.878 113.758 114.554 0.138 0.000 2.607 90 T HA -0.247 4.101 4.350 -0.003 0.000 0.267 90 T C 2.000 176.768 174.700 0.112 0.000 1.049 90 T CA 1.695 63.858 62.100 0.105 0.000 1.162 90 T CB -0.869 68.028 68.868 0.049 0.000 0.863 90 T HN 0.640 nan 8.240 nan 0.000 0.424 91 C N 2.111 121.455 119.300 0.074 0.000 2.398 91 C HA -0.123 4.335 4.460 -0.003 0.000 0.276 91 C C 2.721 177.737 174.990 0.043 0.000 1.222 91 C CA 1.083 60.131 59.018 0.049 0.000 1.746 91 C CB -1.532 26.227 27.740 0.032 0.000 2.039 91 C HN 0.514 nan 8.230 nan 0.000 0.470 92 N N -0.311 118.411 118.700 0.037 0.000 2.166 92 N HA -0.122 4.617 4.740 -0.003 0.000 0.186 92 N C 1.396 176.849 175.510 -0.094 0.000 1.019 92 N CA 1.662 54.688 53.050 -0.039 0.000 0.856 92 N CB -0.528 37.911 38.487 -0.081 0.000 0.993 92 N HN 0.729 nan 8.380 nan 0.000 0.426 93 H N -1.114 117.959 119.070 0.005 0.000 2.482 93 H HA 0.119 4.674 4.556 -0.003 0.000 0.286 93 H C 1.824 177.155 175.328 0.003 0.000 1.017 93 H CA 1.291 57.341 56.048 0.004 0.000 1.322 93 H CB 0.064 29.829 29.762 0.004 0.000 1.426 93 H HN 0.127 nan 8.280 nan 0.000 0.546 94 T N -0.213 114.407 114.554 0.110 0.000 2.737 94 T HA -0.139 4.209 4.350 -0.003 0.000 0.265 94 T C 2.270 176.989 174.700 0.031 0.000 1.038 94 T CA 1.318 63.454 62.100 0.060 0.000 1.144 94 T CB -0.422 68.473 68.868 0.045 0.000 0.866 94 T HN 0.084 nan 8.240 nan 0.000 0.434 95 V N 1.687 121.610 119.914 0.015 0.000 2.332 95 V HA -0.232 3.886 4.120 -0.003 0.000 0.248 95 V C 2.521 178.611 176.094 -0.007 0.000 1.055 95 V CA 1.674 63.974 62.300 -0.001 0.000 1.038 95 V CB -0.640 31.177 31.823 -0.011 0.000 0.651 95 V HN 0.488 nan 8.190 nan 0.000 0.450 96 M N -0.408 119.181 119.600 -0.018 0.000 2.082 96 M HA -0.241 4.237 4.480 -0.003 0.000 0.258 96 M C 2.459 178.763 176.300 0.008 0.000 1.071 96 M CA 2.406 57.696 55.300 -0.016 0.000 1.103 96 M CB -0.706 31.875 32.600 -0.032 0.000 1.307 96 M HN 0.429 nan 8.290 nan 0.000 0.409 97 A N 0.405 123.241 122.820 0.027 0.000 1.892 97 A HA -0.196 4.122 4.320 -0.003 0.000 0.218 97 A C 2.084 179.678 177.584 0.017 0.000 1.188 97 A CA 1.743 53.797 52.037 0.028 0.000 0.631 97 A CB -1.029 17.993 19.000 0.037 0.000 0.822 97 A HN 0.492 nan 8.150 nan 0.000 0.447 98 L N -1.723 119.508 121.223 0.013 0.000 2.072 98 L HA -0.120 4.218 4.340 -0.003 0.000 0.205 98 L C 2.875 179.748 176.870 0.005 0.000 1.079 98 L CA 1.232 56.077 54.840 0.009 0.000 0.752 98 L CB -0.423 41.641 42.059 0.008 0.000 0.906 98 L HN 0.400 nan 8.230 nan 0.000 0.436 99 M N -0.475 119.126 119.600 0.002 0.000 2.144 99 M HA -0.261 4.217 4.480 -0.003 0.000 0.260 99 M C 2.452 178.753 176.300 0.001 0.000 1.067 99 M CA 2.037 57.337 55.300 -0.000 0.000 1.095 99 M CB -0.444 32.153 32.600 -0.004 0.000 1.365 99 M HN 0.360 nan 8.290 nan 0.000 0.406 100 A N -0.656 122.166 122.820 0.004 0.000 1.877 100 A HA -0.144 4.174 4.320 -0.003 0.000 0.216 100 A C 2.234 179.821 177.584 0.005 0.000 1.186 100 A CA 2.150 54.190 52.037 0.005 0.000 0.620 100 A CB -0.769 18.236 19.000 0.009 0.000 0.822 100 A HN 0.462 nan 8.150 nan 0.000 0.443 101 S N -0.494 115.209 115.700 0.006 0.000 2.368 101 S HA -0.115 4.353 4.470 -0.003 0.000 0.224 101 S C 1.835 176.437 174.600 0.004 0.000 1.029 101 S CA 1.316 59.519 58.200 0.005 0.000 0.988 101 S CB -0.422 62.782 63.200 0.006 0.000 0.838 101 S HN 0.420 nan 8.310 nan 0.000 0.462 102 L N 2.397 123.622 121.223 0.003 0.000 2.042 102 L HA -0.161 4.177 4.340 -0.003 0.000 0.210 102 L C 1.513 178.384 176.870 0.001 0.000 1.076 102 L CA 1.875 56.716 54.840 0.002 0.000 0.749 102 L CB -0.759 41.300 42.059 0.001 0.000 0.893 102 L HN 0.139 nan 8.230 nan 0.000 0.432 103 D N -0.482 119.919 120.400 0.001 0.000 2.117 103 D HA -0.116 4.522 4.640 -0.003 0.000 0.198 103 D C 2.222 178.523 176.300 0.001 0.000 0.982 103 D CA 1.412 55.413 54.000 0.001 0.000 0.828 103 D CB -0.351 40.450 40.800 0.001 0.000 0.967 103 D HN 0.446 nan 8.370 nan 0.000 0.464 104 A N 0.725 123.546 122.820 0.002 0.000 1.933 104 A HA -0.210 4.108 4.320 -0.003 0.000 0.218 104 A C 2.137 179.722 177.584 0.002 0.000 1.175 104 A CA 1.673 53.712 52.037 0.002 0.000 0.628 104 A CB -0.397 18.605 19.000 0.003 0.000 0.814 104 A HN 0.077 nan 8.150 nan 0.000 0.444 105 E N 0.136 120.337 120.200 0.002 0.000 2.046 105 E HA -0.080 4.268 4.350 -0.003 0.000 0.190 105 E C 1.976 178.577 176.600 0.001 0.000 0.982 105 E CA 1.471 57.872 56.400 0.001 0.000 0.800 105 E CB -0.194 29.507 29.700 0.001 0.000 0.756 105 E HN 0.608 nan 8.360 nan 0.000 0.449 106 K N 0.007 120.408 120.400 0.001 0.000 2.063 106 K HA -0.131 4.188 4.320 -0.003 0.000 0.208 106 K C 2.112 178.712 176.600 0.000 0.000 1.048 106 K CA 1.259 57.546 56.287 0.000 0.000 0.928 106 K CB -0.258 32.242 32.500 0.000 0.000 0.713 106 K HN 0.147 nan 8.250 nan 0.000 0.442 107 A N 1.689 124.510 122.820 0.001 0.000 1.841 107 A HA -0.301 4.017 4.320 -0.003 0.000 0.216 107 A C 2.223 179.807 177.584 0.000 0.000 1.199 107 A CA 1.936 53.974 52.037 0.001 0.000 0.621 107 A CB -0.860 18.140 19.000 0.001 0.000 0.835 107 A HN 0.463 nan 8.150 nan 0.000 0.445 108 Q N -0.404 119.396 119.800 0.001 0.000 2.152 108 Q HA -0.129 4.210 4.340 -0.003 0.000 0.206 108 Q C 1.970 177.970 176.000 -0.000 0.000 0.985 108 Q CA 2.118 57.921 55.803 0.000 0.000 0.863 108 Q CB -0.672 28.067 28.738 0.001 0.000 0.904 108 Q HN 0.545 nan 8.270 nan 0.000 0.422 109 G N 0.820 109.620 108.800 -0.000 0.000 2.453 109 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.215 109 G HA3 -0.363 3.595 3.960 -0.003 0.000 0.215 109 G C 1.274 176.173 174.900 -0.001 0.000 1.201 109 G CA 0.907 46.006 45.100 -0.001 0.000 0.784 109 G HN 0.527 nan 8.290 nan 0.000 0.545 110 Q N 0.057 119.857 119.800 -0.001 0.000 2.045 110 Q HA -0.192 4.146 4.340 -0.003 0.000 0.206 110 Q C 2.532 178.531 176.000 -0.001 0.000 0.991 110 Q CA 2.016 57.818 55.803 -0.001 0.000 0.851 110 Q CB -0.236 28.501 28.738 -0.001 0.000 0.911 110 Q HN 0.507 nan 8.270 nan 0.000 0.418 111 K N 0.147 120.547 120.400 -0.001 0.000 2.002 111 K HA -0.231 4.087 4.320 -0.003 0.000 0.209 111 K C 2.201 178.800 176.600 -0.001 0.000 1.048 111 K CA 1.651 57.938 56.287 -0.001 0.000 0.930 111 K CB -0.112 32.389 32.500 -0.000 0.000 0.714 111 K HN -0.068 nan 8.250 nan 0.000 0.438 112 K N 0.828 121.228 120.400 -0.002 0.000 2.020 112 K HA -0.132 4.186 4.320 -0.003 0.000 0.212 112 K C 1.863 178.460 176.600 -0.004 0.000 1.050 112 K CA 1.724 58.010 56.287 -0.002 0.000 0.929 112 K CB -0.652 31.846 32.500 -0.002 0.000 0.714 112 K HN 0.039 nan 8.250 nan 0.000 0.443 113 V N 1.131 121.043 119.914 -0.004 0.000 2.287 113 V HA -0.264 3.854 4.120 -0.003 0.000 0.248 113 V C 2.404 178.495 176.094 -0.006 0.000 1.053 113 V CA 2.357 64.654 62.300 -0.005 0.000 1.027 113 V CB -0.522 31.298 31.823 -0.005 0.000 0.646 113 V HN 0.515 nan 8.190 nan 0.000 0.447 114 E N -0.408 119.789 120.200 -0.004 0.000 2.118 114 E HA -0.294 4.054 4.350 -0.003 0.000 0.195 114 E C 2.255 178.852 176.600 -0.005 0.000 0.992 114 E CA 1.627 58.024 56.400 -0.004 0.000 0.804 114 E CB -0.068 29.631 29.700 -0.002 0.000 0.741 114 E HN 0.677 nan 8.360 nan 0.000 0.458 115 E N -0.142 120.055 120.200 -0.004 0.000 2.110 115 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 115 E C 2.082 178.677 176.600 -0.008 0.000 0.988 115 E CA 0.853 57.250 56.400 -0.004 0.000 0.804 115 E CB 0.105 29.803 29.700 -0.003 0.000 0.745 115 E HN 0.298 nan 8.360 nan 0.000 0.458 116 L N 0.096 121.314 121.223 -0.009 0.000 2.162 116 L HA -0.079 4.259 4.340 -0.003 0.000 0.205 116 L C 2.116 178.975 176.870 -0.019 0.000 1.086 116 L CA 0.835 55.667 54.840 -0.013 0.000 0.778 116 L CB -0.232 41.821 42.059 -0.011 0.000 0.928 116 L HN 0.087 nan 8.230 nan 0.000 0.446 117 E N 0.414 120.603 120.200 -0.019 0.000 2.153 117 E HA -0.146 4.202 4.350 -0.003 0.000 0.194 117 E C 2.202 178.782 176.600 -0.033 0.000 0.988 117 E CA 0.948 57.332 56.400 -0.026 0.000 0.811 117 E CB -0.246 29.442 29.700 -0.020 0.000 0.746 117 E HN 0.512 nan 8.360 nan 0.000 0.466 118 G N 1.351 110.138 108.800 -0.022 0.000 2.476 118 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.218 118 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.218 118 G C 1.360 176.242 174.900 -0.030 0.000 1.164 118 G CA 0.813 45.901 45.100 -0.020 0.000 0.768 118 G HN 0.207 nan 8.290 nan 0.000 0.560 119 E N -0.044 120.140 120.200 -0.026 0.000 2.047 119 E HA -0.053 4.295 4.350 -0.003 0.000 0.191 119 E C 2.619 179.190 176.600 -0.049 0.000 0.987 119 E CA 0.583 56.966 56.400 -0.028 0.000 0.799 119 E CB -0.170 29.519 29.700 -0.019 0.000 0.752 119 E HN 0.458 nan 8.360 nan 0.000 0.449 120 I N 1.519 122.058 120.570 -0.052 0.000 2.194 120 I HA -0.310 3.858 4.170 -0.003 0.000 0.246 120 I C 2.899 178.946 176.117 -0.116 0.000 1.093 120 I CA 1.792 63.052 61.300 -0.065 0.000 1.355 120 I CB -0.665 37.303 38.000 -0.052 0.000 1.046 120 I HN 0.287 nan 8.210 nan 0.000 0.413 121 T N -2.630 111.832 114.554 -0.152 0.000 2.777 121 T HA -0.169 4.179 4.350 -0.003 0.000 0.266 121 T C 1.845 176.260 174.700 -0.473 0.000 1.040 121 T CA 1.847 63.761 62.100 -0.309 0.000 1.141 121 T CB -0.963 67.745 68.868 -0.267 0.000 0.868 121 T HN 0.216 nan 8.240 nan 0.000 0.444 122 T N 2.354 116.768 114.554 -0.234 0.000 2.665 122 T HA -0.054 4.294 4.350 -0.003 0.000 0.268 122 T C 1.771 176.429 174.700 -0.069 0.000 1.035 122 T CA 1.372 63.416 62.100 -0.095 0.000 1.151 122 T CB -0.537 68.326 68.868 -0.009 0.000 0.862 122 T HN 0.128 nan 8.240 nan 0.000 0.438 123 L N 1.667 122.844 121.223 -0.077 0.000 2.093 123 L HA 0.010 4.349 4.340 -0.003 0.000 0.208 123 L C 2.317 179.160 176.870 -0.045 0.000 1.085 123 L CA 1.387 56.202 54.840 -0.041 0.000 0.755 123 L CB -1.045 40.992 42.059 -0.036 0.000 0.904 123 L HN 0.245 nan 8.230 nan 0.000 0.435 124 N N -0.847 117.791 118.700 -0.103 0.000 2.104 124 N HA -0.197 4.541 4.740 -0.003 0.000 0.190 124 N C 1.817 177.330 175.510 0.005 0.000 1.024 124 N CA 1.457 54.461 53.050 -0.076 0.000 0.853 124 N CB -0.282 38.130 38.487 -0.124 0.000 1.008 124 N HN 0.574 nan 8.380 nan 0.000 0.424 125 H N 1.027 120.097 119.070 -0.000 0.000 2.290 125 H HA -0.013 4.540 4.556 -0.004 0.000 0.298 125 H C 2.013 177.340 175.328 -0.001 0.000 1.087 125 H CA 1.145 57.193 56.048 -0.001 0.000 1.291 125 H CB 0.180 29.942 29.762 -0.000 0.000 1.369 125 H HN 0.172 nan 8.280 nan 0.000 0.492 126 K N 0.434 120.913 120.400 0.132 0.000 2.103 126 K HA -0.166 4.152 4.320 -0.003 0.000 0.207 126 K C 2.192 178.819 176.600 0.045 0.000 1.048 126 K CA 1.044 57.372 56.287 0.068 0.000 0.930 126 K CB -0.249 32.277 32.500 0.044 0.000 0.716 126 K HN 0.126 nan 8.250 nan 0.000 0.444 127 L N 1.585 122.830 121.223 0.038 0.000 2.083 127 L HA -0.201 4.137 4.340 -0.003 0.000 0.209 127 L C 2.305 179.193 176.870 0.030 0.000 1.083 127 L CA 1.598 56.453 54.840 0.025 0.000 0.752 127 L CB -0.230 41.838 42.059 0.014 0.000 0.899 127 L HN 0.057 nan 8.230 nan 0.000 0.433 128 Q N -0.236 119.593 119.800 0.048 0.000 2.061 128 Q HA -0.213 4.125 4.340 -0.003 0.000 0.204 128 Q C 1.895 177.913 176.000 0.030 0.000 0.984 128 Q CA 2.130 57.960 55.803 0.045 0.000 0.846 128 Q CB -0.314 28.466 28.738 0.069 0.000 0.902 128 Q HN 0.540 nan 8.270 nan 0.000 0.421 129 D N -0.623 119.795 120.400 0.031 0.000 2.097 129 D HA -0.092 4.546 4.640 -0.003 0.000 0.197 129 D C 1.639 177.947 176.300 0.013 0.000 0.984 129 D CA 1.375 55.385 54.000 0.017 0.000 0.826 129 D CB -0.416 40.394 40.800 0.016 0.000 0.973 129 D HN 0.288 nan 8.370 nan 0.000 0.460 130 A N 0.684 123.513 122.820 0.016 0.000 1.858 130 A HA -0.189 4.129 4.320 -0.003 0.000 0.216 130 A C 2.340 179.930 177.584 0.010 0.000 1.190 130 A CA 2.275 54.319 52.037 0.011 0.000 0.617 130 A CB -0.949 18.058 19.000 0.012 0.000 0.827 130 A HN 0.234 nan 8.150 nan 0.000 0.443 131 S N -0.518 115.189 115.700 0.011 0.000 2.383 131 S HA -0.066 4.402 4.470 -0.003 0.000 0.229 131 S C 2.095 176.699 174.600 0.007 0.000 1.030 131 S CA 1.649 59.855 58.200 0.009 0.000 1.002 131 S CB -0.465 62.741 63.200 0.011 0.000 0.829 131 S HN 0.816 nan 8.310 nan 0.000 0.467 132 A N 0.857 123.681 122.820 0.008 0.000 1.897 132 A HA -0.021 4.297 4.320 -0.003 0.000 0.215 132 A C 1.988 179.574 177.584 0.003 0.000 1.181 132 A CA 1.855 53.895 52.037 0.005 0.000 0.620 132 A CB -0.904 18.099 19.000 0.005 0.000 0.821 132 A HN 0.636 nan 8.150 nan 0.000 0.443 133 E N -0.055 120.147 120.200 0.004 0.000 2.110 133 E HA -0.120 4.228 4.350 -0.003 0.000 0.193 133 E C 1.739 178.340 176.600 0.002 0.000 0.988 133 E CA 1.513 57.915 56.400 0.003 0.000 0.804 133 E CB -0.377 29.325 29.700 0.003 0.000 0.745 133 E HN 0.215 nan 8.360 nan 0.000 0.458 134 V N 1.096 121.012 119.914 0.003 0.000 2.295 134 V HA -0.210 3.908 4.120 -0.003 0.000 0.246 134 V C 2.383 178.477 176.094 0.001 0.000 1.049 134 V CA 2.037 64.338 62.300 0.002 0.000 1.024 134 V CB -0.501 31.324 31.823 0.003 0.000 0.648 134 V HN 0.328 nan 8.190 nan 0.000 0.447 135 E N 0.023 120.223 120.200 0.001 0.000 2.118 135 E HA -0.247 4.101 4.350 -0.003 0.000 0.195 135 E C 2.416 179.015 176.600 -0.001 0.000 0.992 135 E CA 1.361 57.761 56.400 0.000 0.000 0.804 135 E CB -0.227 29.474 29.700 0.001 0.000 0.741 135 E HN 0.511 nan 8.360 nan 0.000 0.458 136 R N 0.523 121.023 120.500 -0.001 0.000 2.062 136 R HA -0.095 4.243 4.340 -0.003 0.000 0.226 136 R C 2.274 178.573 176.300 -0.002 0.000 1.125 136 R CA 0.577 56.676 56.100 -0.002 0.000 0.966 136 R CB -0.671 29.628 30.300 -0.002 0.000 0.861 136 R HN 0.078 nan 8.270 nan 0.000 0.433 137 L N 1.966 123.189 121.223 -0.001 0.000 2.021 137 L HA -0.144 4.194 4.340 -0.003 0.000 0.215 137 L C 2.737 179.606 176.870 -0.002 0.000 1.074 137 L CA 1.853 56.692 54.840 -0.001 0.000 0.760 137 L CB -1.009 41.050 42.059 -0.000 0.000 0.889 137 L HN 0.219 nan 8.230 nan 0.000 0.433 138 R N -1.384 119.115 120.500 -0.002 0.000 2.117 138 R HA -0.211 4.127 4.340 -0.003 0.000 0.243 138 R C 2.390 178.688 176.300 -0.004 0.000 1.143 138 R CA 1.695 57.794 56.100 -0.002 0.000 0.968 138 R CB -0.215 30.084 30.300 -0.002 0.000 0.863 138 R HN 0.285 nan 8.270 nan 0.000 0.444 139 R N 0.309 120.806 120.500 -0.004 0.000 2.057 139 R HA -0.080 4.258 4.340 -0.003 0.000 0.224 139 R C 2.070 178.366 176.300 -0.006 0.000 1.136 139 R CA 1.317 57.413 56.100 -0.006 0.000 0.968 139 R CB -0.036 30.261 30.300 -0.006 0.000 0.863 139 R HN 0.120 nan 8.270 nan 0.000 0.433 140 E N 0.380 120.577 120.200 -0.005 0.000 2.048 140 E HA -0.283 4.065 4.350 -0.003 0.000 0.202 140 E C 1.732 178.329 176.600 -0.005 0.000 1.021 140 E CA 1.825 58.222 56.400 -0.005 0.000 0.825 140 E CB -0.113 29.585 29.700 -0.003 0.000 0.756 140 E HN 0.302 nan 8.360 nan 0.000 0.454 141 N N 0.078 118.775 118.700 -0.004 0.000 2.037 141 N HA -0.251 4.487 4.740 -0.003 0.000 0.196 141 N C 1.918 177.424 175.510 -0.006 0.000 1.034 141 N CA 1.502 54.550 53.050 -0.004 0.000 0.861 141 N CB -0.251 38.234 38.487 -0.003 0.000 1.039 141 N HN 0.336 nan 8.380 nan 0.000 0.427 142 Q N 0.898 120.694 119.800 -0.007 0.000 2.167 142 Q HA -0.086 4.252 4.340 -0.003 0.000 0.202 142 Q C 2.055 178.047 176.000 -0.013 0.000 0.970 142 Q CA 0.897 56.695 55.803 -0.010 0.000 0.855 142 Q CB 0.123 28.855 28.738 -0.010 0.000 0.911 142 Q HN 0.156 nan 8.270 nan 0.000 0.438 143 V N 1.201 121.107 119.914 -0.013 0.000 2.261 143 V HA -0.292 3.826 4.120 -0.003 0.000 0.246 143 V C 2.453 178.539 176.094 -0.014 0.000 1.047 143 V CA 1.582 63.873 62.300 -0.016 0.000 1.015 143 V CB -0.503 31.312 31.823 -0.013 0.000 0.642 143 V HN 0.388 nan 8.190 nan 0.000 0.446 144 L N 0.440 121.658 121.223 -0.009 0.000 2.042 144 L HA -0.194 4.144 4.340 -0.003 0.000 0.210 144 L C 2.587 179.454 176.870 -0.006 0.000 1.076 144 L CA 2.014 56.851 54.840 -0.006 0.000 0.749 144 L CB -0.766 41.291 42.059 -0.003 0.000 0.893 144 L HN 0.498 nan 8.230 nan 0.000 0.432 145 S N -1.162 114.534 115.700 -0.007 0.000 2.406 145 S HA -0.082 4.386 4.470 -0.003 0.000 0.228 145 S C 1.916 176.509 174.600 -0.011 0.000 1.020 145 S CA 0.740 58.936 58.200 -0.006 0.000 0.965 145 S CB -0.478 62.719 63.200 -0.005 0.000 0.798 145 S HN 0.173 nan 8.310 nan 0.000 0.488 146 V N 2.241 122.143 119.914 -0.020 0.000 2.453 146 V HA -0.068 4.051 4.120 -0.003 0.000 0.247 146 V C 2.811 178.881 176.094 -0.039 0.000 1.048 146 V CA 1.616 63.894 62.300 -0.036 0.000 1.049 146 V CB -0.707 31.088 31.823 -0.048 0.000 0.672 146 V HN 0.450 nan 8.190 nan 0.000 0.457 147 R N 0.052 120.536 120.500 -0.026 0.000 2.094 147 R HA -0.178 4.160 4.340 -0.003 0.000 0.239 147 R C 2.281 178.581 176.300 -0.001 0.000 1.137 147 R CA 2.100 58.190 56.100 -0.017 0.000 0.943 147 R CB -0.352 29.943 30.300 -0.009 0.000 0.850 147 R HN 0.439 nan 8.270 nan 0.000 0.433 148 I N 0.548 121.121 120.570 0.005 0.000 2.252 148 I HA -0.231 3.937 4.170 -0.003 0.000 0.245 148 I C 2.556 178.690 176.117 0.027 0.000 1.102 148 I CA 1.149 62.459 61.300 0.018 0.000 1.385 148 I CB -0.325 37.683 38.000 0.014 0.000 1.064 148 I HN 0.308 nan 8.210 nan 0.000 0.414 149 A N -0.113 122.716 122.820 0.015 0.000 1.908 149 A HA -0.273 4.045 4.320 -0.003 0.000 0.218 149 A C 2.005 179.615 177.584 0.043 0.000 1.181 149 A CA 2.190 54.242 52.037 0.025 0.000 0.627 149 A CB -0.460 18.540 19.000 0.000 0.000 0.818 149 A HN 0.348 nan 8.150 nan 0.000 0.445 150 D N -1.535 118.858 120.400 -0.011 0.000 2.354 150 D HA 0.014 4.652 4.640 -0.003 0.000 0.209 150 D C 1.701 178.070 176.300 0.114 0.000 1.015 150 D CA 0.585 54.553 54.000 -0.054 0.000 0.867 150 D CB 0.046 40.722 40.800 -0.207 0.000 0.933 150 D HN 0.537 nan 8.370 nan 0.000 0.520 151 K N 0.340 120.797 120.400 0.095 0.000 2.379 151 K HA 0.048 4.367 4.320 -0.003 0.000 0.194 151 K C 1.281 177.949 176.600 0.115 0.000 1.031 151 K CA 0.279 56.630 56.287 0.107 0.000 1.037 151 K CB 0.403 32.940 32.500 0.061 0.000 0.824 151 K HN -0.095 nan 8.250 nan 0.000 0.516 152 K N -0.750 119.722 120.400 0.119 0.000 2.356 152 K HA -0.043 4.275 4.320 -0.003 0.000 0.195 152 K C 1.532 178.222 176.600 0.150 0.000 1.037 152 K CA 0.306 56.655 56.287 0.103 0.000 1.014 152 K CB 0.120 32.666 32.500 0.077 0.000 0.815 152 K HN 0.193 nan 8.250 nan 0.000 0.507 153 Y N -0.864 119.468 120.300 0.053 0.000 2.269 153 Y HA -0.165 4.385 4.550 0.001 0.000 0.294 153 Y C 1.878 177.850 175.900 0.119 0.000 1.120 153 Y CA 1.067 59.210 58.100 0.071 0.000 1.159 153 Y CB 0.069 38.571 38.460 0.069 0.000 1.024 153 Y HN -0.006 nan 8.280 nan 0.000 0.532 154 Y N 1.142 121.546 120.300 0.173 0.000 2.284 154 Y HA 0.322 4.871 4.550 -0.003 0.000 0.293 154 Y C -1.129 174.783 175.900 0.019 0.000 1.140 154 Y CA -0.618 57.490 58.100 0.014 0.000 1.153 154 Y CB -1.151 37.378 38.460 0.114 0.000 1.114 154 Y HN 0.110 nan 8.280 nan 0.000 0.521 155 P HA 0.000 nan 4.420 nan 0.000 0.216 155 P CA 0.000 63.102 63.100 0.003 0.000 0.800 155 P CB 0.000 31.743 31.700 0.072 0.000 0.726