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_B 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 0.001 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 0.001 0.000 0.593 51 E N 4.029 124.229 120.200 0.001 0.000 2.072 51 E HA 0.048 4.398 4.350 0.000 0.000 0.191 51 E C 1.920 178.521 176.600 0.001 0.000 0.985 51 E CA 2.097 58.497 56.400 0.001 0.000 0.801 51 E CB -0.170 29.531 29.700 0.001 0.000 0.750 51 E HN 0.716 nan 8.360 nan 0.000 0.452 52 A N -0.050 122.771 122.820 0.001 0.000 2.070 52 A HA -0.171 4.149 4.320 0.000 0.000 0.220 52 A C 2.532 180.117 177.584 0.001 0.000 1.159 52 A CA 1.378 53.416 52.037 0.001 0.000 0.656 52 A CB -1.165 17.836 19.000 0.001 0.000 0.800 52 A HN 0.543 nan 8.150 nan 0.000 0.453 53 C N -0.298 119.003 119.300 0.001 0.000 2.475 53 C HA 0.004 4.464 4.460 0.000 0.000 0.279 53 C C 2.845 177.835 174.990 0.001 0.000 1.322 53 C CA 1.118 60.137 59.018 0.001 0.000 1.734 53 C CB -1.130 26.610 27.740 0.001 0.000 2.005 53 C HN 0.732 nan 8.230 nan 0.000 0.495 54 R N 0.475 120.975 120.500 0.001 0.000 2.105 54 R HA -0.145 4.195 4.340 0.000 0.000 0.239 54 R C 1.623 177.924 176.300 0.001 0.000 1.135 54 R CA 2.450 58.550 56.100 0.001 0.000 0.967 54 R CB -0.693 29.607 30.300 0.001 0.000 0.861 54 R HN 0.514 nan 8.270 nan 0.000 0.442 55 D N -0.347 120.054 120.400 0.001 0.000 2.194 55 D HA -0.041 4.599 4.640 0.000 0.000 0.204 55 D C 1.807 178.109 176.300 0.002 0.000 0.964 55 D CA 1.414 55.415 54.000 0.002 0.000 0.846 55 D CB -0.257 40.544 40.800 0.002 0.000 0.962 55 D HN 0.531 nan 8.370 nan 0.000 0.490 56 G N 1.460 110.262 108.800 0.002 0.000 2.421 56 G HA2 -0.207 3.753 3.960 0.000 0.000 0.216 56 G HA3 -0.207 3.753 3.960 0.000 0.000 0.216 56 G C 1.545 176.446 174.900 0.002 0.000 1.171 56 G CA 0.111 45.212 45.100 0.002 0.000 0.775 56 G HN 0.168 nan 8.290 nan 0.000 0.543 57 L N 1.065 122.289 121.223 0.002 0.000 2.127 57 L HA -0.005 4.336 4.340 0.000 0.000 0.211 57 L C 2.709 179.580 176.870 0.002 0.000 1.089 57 L CA 1.912 56.753 54.840 0.001 0.000 0.757 57 L CB -0.898 41.161 42.059 0.001 0.000 0.899 57 L HN 0.357 nan 8.230 nan 0.000 0.434 58 R N -0.573 119.928 120.500 0.002 0.000 2.062 58 R HA -0.100 4.240 4.340 0.000 0.000 0.231 58 R C 2.251 178.554 176.300 0.004 0.000 1.136 58 R CA 1.476 57.578 56.100 0.003 0.000 0.948 58 R CB -0.332 29.969 30.300 0.003 0.000 0.845 58 R HN 0.293 nan 8.270 nan 0.000 0.430 59 A N 0.474 123.297 122.820 0.004 0.000 1.917 59 A HA -0.165 4.155 4.320 0.000 0.000 0.219 59 A C 2.305 179.893 177.584 0.006 0.000 1.182 59 A CA 1.955 53.995 52.037 0.005 0.000 0.633 59 A CB -0.781 18.222 19.000 0.005 0.000 0.819 59 A HN 0.267 nan 8.150 nan 0.000 0.448 60 V N -0.402 119.515 119.914 0.006 0.000 2.307 60 V HA -0.272 3.848 4.120 0.000 0.000 0.245 60 V C 2.654 178.752 176.094 0.007 0.000 1.045 60 V CA 1.997 64.300 62.300 0.006 0.000 1.024 60 V CB -0.600 31.226 31.823 0.005 0.000 0.651 60 V HN 0.508 nan 8.190 nan 0.000 0.449 61 M N -0.736 118.867 119.600 0.005 0.000 2.149 61 M HA -0.141 4.339 4.480 0.000 0.000 0.261 61 M C 2.195 178.500 176.300 0.009 0.000 1.064 61 M CA 1.556 56.859 55.300 0.005 0.000 1.102 61 M CB -1.246 31.355 32.600 0.002 0.000 1.369 61 M HN 0.327 nan 8.290 nan 0.000 0.408 62 E N -0.312 119.894 120.200 0.010 0.000 2.051 62 E HA -0.143 4.207 4.350 0.000 0.000 0.192 62 E C 2.312 178.923 176.600 0.019 0.000 0.991 62 E CA 1.231 57.640 56.400 0.014 0.000 0.799 62 E CB -0.685 29.023 29.700 0.012 0.000 0.748 62 E HN 0.502 nan 8.360 nan 0.000 0.449 63 C N 0.858 120.168 119.300 0.016 0.000 2.398 63 C HA -0.164 4.296 4.460 0.000 0.000 0.276 63 C C 2.817 177.822 174.990 0.026 0.000 1.222 63 C CA 1.217 60.246 59.018 0.019 0.000 1.746 63 C CB -0.976 26.773 27.740 0.014 0.000 2.039 63 C HN 0.462 nan 8.230 nan 0.000 0.470 64 R N 1.097 121.611 120.500 0.023 0.000 2.092 64 R HA -0.106 4.234 4.340 0.000 0.000 0.231 64 R C 1.853 178.181 176.300 0.046 0.000 1.119 64 R CA 1.714 57.830 56.100 0.028 0.000 0.970 64 R CB -0.355 29.953 30.300 0.014 0.000 0.864 64 R HN 0.553 nan 8.270 nan 0.000 0.440 65 N N 0.275 119.001 118.700 0.043 0.000 2.216 65 N HA -0.104 4.636 4.740 0.000 0.000 0.183 65 N C 1.835 177.407 175.510 0.104 0.000 1.017 65 N CA 1.167 54.259 53.050 0.070 0.000 0.861 65 N CB -0.167 38.346 38.487 0.043 0.000 0.986 65 N HN 0.055 nan 8.380 nan 0.000 0.428 66 V N 1.696 121.647 119.914 0.062 0.000 2.343 66 V HA -0.216 3.904 4.120 0.000 0.000 0.247 66 V C 2.661 178.782 176.094 0.045 0.000 1.051 66 V CA 2.245 64.573 62.300 0.046 0.000 1.036 66 V CB -1.070 30.770 31.823 0.028 0.000 0.654 66 V HN 0.533 nan 8.190 nan 0.000 0.451 67 T N -2.076 112.509 114.554 0.052 0.000 2.915 67 T HA -0.274 4.076 4.350 0.000 0.000 0.269 67 T C 1.789 176.527 174.700 0.064 0.000 1.071 67 T CA 1.742 63.869 62.100 0.045 0.000 1.132 67 T CB -0.554 68.339 68.868 0.041 0.000 0.878 67 T HN 0.662 nan 8.240 nan 0.000 0.479 68 H N 1.061 120.134 119.070 0.005 0.000 2.353 68 H HA 0.070 4.626 4.556 0.000 0.000 0.300 68 H C 2.011 177.342 175.328 0.005 0.000 1.090 68 H CA 1.640 57.691 56.048 0.005 0.000 1.327 68 H CB -0.669 29.095 29.762 0.004 0.000 1.383 68 H HN 0.324 nan 8.280 nan 0.000 0.508 69 L N -0.403 120.751 121.223 -0.116 0.000 2.083 69 L HA -0.063 4.277 4.340 0.000 0.000 0.209 69 L C 2.107 178.907 176.870 -0.117 0.000 1.083 69 L CA 1.210 55.958 54.840 -0.154 0.000 0.752 69 L CB -0.865 41.172 42.059 -0.036 0.000 0.899 69 L HN 0.367 nan 8.230 nan 0.000 0.433 70 L N -0.502 120.684 121.223 -0.062 0.000 2.012 70 L HA -0.238 4.102 4.340 0.000 0.000 0.210 70 L C 2.625 179.465 176.870 -0.049 0.000 1.073 70 L CA 1.951 56.768 54.840 -0.038 0.000 0.748 70 L CB -0.950 41.103 42.059 -0.011 0.000 0.891 70 L HN 0.458 nan 8.230 nan 0.000 0.431 71 Q N -1.022 118.740 119.800 -0.064 0.000 2.084 71 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 71 Q C 2.267 178.217 176.000 -0.084 0.000 0.978 71 Q CA 1.874 57.643 55.803 -0.057 0.000 0.844 71 Q CB -0.060 28.654 28.738 -0.039 0.000 0.898 71 Q HN 0.583 nan 8.270 nan 0.000 0.426 72 Q N -0.545 119.159 119.800 -0.160 0.000 2.084 72 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 72 Q C 1.933 177.885 176.000 -0.079 0.000 0.978 72 Q CA 1.230 56.948 55.803 -0.142 0.000 0.844 72 Q CB 0.042 28.652 28.738 -0.214 0.000 0.898 72 Q HN 0.359 nan 8.270 nan 0.000 0.426 73 E N 0.670 120.828 120.200 -0.070 0.000 2.106 73 E HA -0.124 4.226 4.350 0.000 0.000 0.192 73 E C 2.068 178.655 176.600 -0.022 0.000 0.984 73 E CA 0.717 57.092 56.400 -0.041 0.000 0.806 73 E CB -0.084 29.594 29.700 -0.035 0.000 0.750 73 E HN 0.388 nan 8.360 nan 0.000 0.458 74 L N 0.736 121.949 121.223 -0.016 0.000 2.131 74 L HA -0.153 4.187 4.340 0.000 0.000 0.210 74 L C 2.403 179.282 176.870 0.015 0.000 1.092 74 L CA 1.250 56.095 54.840 0.008 0.000 0.759 74 L CB -0.500 41.564 42.059 0.009 0.000 0.903 74 L HN 0.112 nan 8.230 nan 0.000 0.435 75 T N -1.468 113.086 114.554 -0.001 0.000 2.770 75 T HA -0.141 4.209 4.350 0.000 0.000 0.263 75 T C 1.691 176.395 174.700 0.006 0.000 1.039 75 T CA 0.890 62.992 62.100 0.005 0.000 1.142 75 T CB -0.070 68.794 68.868 -0.006 0.000 0.868 75 T HN 0.155 nan 8.240 nan 0.000 0.435 76 E N 1.655 121.850 120.200 -0.008 0.000 2.035 76 E HA -0.139 4.211 4.350 0.000 0.000 0.204 76 E C 2.438 179.031 176.600 -0.011 0.000 1.025 76 E CA 1.641 58.033 56.400 -0.014 0.000 0.835 76 E CB -0.919 28.766 29.700 -0.026 0.000 0.764 76 E HN 0.456 nan 8.360 nan 0.000 0.457 77 A N 0.673 123.489 122.820 -0.006 0.000 1.917 77 A HA -0.339 3.981 4.320 0.000 0.000 0.219 77 A C 2.222 179.851 177.584 0.075 0.000 1.182 77 A CA 2.249 54.285 52.037 -0.001 0.000 0.633 77 A CB -0.747 18.273 19.000 0.033 0.000 0.819 77 A HN 0.387 nan 8.150 nan 0.000 0.448 78 Q N -0.229 119.632 119.800 0.102 0.000 2.030 78 Q HA -0.271 4.069 4.340 0.000 0.000 0.204 78 Q C 2.265 178.332 176.000 0.111 0.000 0.986 78 Q CA 2.243 58.126 55.803 0.135 0.000 0.843 78 Q CB -0.256 28.529 28.738 0.078 0.000 0.904 78 Q HN 0.719 nan 8.270 nan 0.000 0.420 79 K N -0.442 119.991 120.400 0.055 0.000 2.034 79 K HA -0.200 4.120 4.320 0.000 0.000 0.214 79 K C 1.964 178.582 176.600 0.029 0.000 1.051 79 K CA 1.783 58.091 56.287 0.035 0.000 0.931 79 K CB -0.715 31.793 32.500 0.012 0.000 0.715 79 K HN 0.348 nan 8.250 nan 0.000 0.446 80 G N 0.702 109.496 108.800 -0.010 0.000 2.529 80 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 80 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 80 G C 1.317 176.168 174.900 -0.081 0.000 1.177 80 G CA 1.101 46.152 45.100 -0.082 0.000 0.773 80 G HN 0.325 nan 8.290 nan 0.000 0.573 81 F N 0.976 120.925 119.950 -0.002 0.000 2.171 81 F HA -0.041 4.486 4.527 0.000 0.000 0.300 81 F C 3.100 178.901 175.800 0.002 0.000 1.090 81 F CA 1.629 59.629 58.000 0.000 0.000 1.293 81 F CB -0.403 38.596 39.000 -0.000 0.000 1.013 81 F HN 0.199 nan 8.300 nan 0.000 0.486 82 Q N -0.307 119.603 119.800 0.184 0.000 2.123 82 Q HA -0.168 4.172 4.340 0.000 0.000 0.199 82 Q C 1.798 177.841 176.000 0.071 0.000 0.966 82 Q CA 1.486 57.354 55.803 0.108 0.000 0.845 82 Q CB -0.130 28.653 28.738 0.074 0.000 0.907 82 Q HN 0.303 nan 8.270 nan 0.000 0.439 83 D N -0.154 120.275 120.400 0.049 0.000 2.097 83 D HA -0.125 4.515 4.640 0.000 0.000 0.197 83 D C 1.949 178.268 176.300 0.031 0.000 0.984 83 D CA 0.840 54.857 54.000 0.027 0.000 0.826 83 D CB -0.341 40.463 40.800 0.006 0.000 0.973 83 D HN 0.013 nan 8.370 nan 0.000 0.460 84 V N 1.163 121.096 119.914 0.032 0.000 2.380 84 V HA -0.279 3.841 4.120 0.000 0.000 0.251 84 V C 2.443 178.579 176.094 0.070 0.000 1.063 84 V CA 1.933 64.258 62.300 0.041 0.000 1.055 84 V CB -0.417 31.428 31.823 0.036 0.000 0.657 84 V HN 0.249 nan 8.190 nan 0.000 0.455 85 E N -0.241 120.015 120.200 0.093 0.000 2.058 85 E HA -0.258 4.092 4.350 0.000 0.000 0.194 85 E C 2.237 178.873 176.600 0.061 0.000 0.997 85 E CA 1.538 57.986 56.400 0.081 0.000 0.801 85 E CB -0.253 29.495 29.700 0.080 0.000 0.746 85 E HN 0.610 nan 8.360 nan 0.000 0.450 86 A N 0.727 123.576 122.820 0.049 0.000 1.855 86 A HA -0.249 4.071 4.320 0.000 0.000 0.215 86 A C 2.082 179.689 177.584 0.039 0.000 1.191 86 A CA 1.733 53.793 52.037 0.038 0.000 0.613 86 A CB -0.694 18.320 19.000 0.024 0.000 0.829 86 A HN 0.333 nan 8.150 nan 0.000 0.442 87 Q N -0.542 119.279 119.800 0.034 0.000 2.152 87 Q HA -0.177 4.163 4.340 0.000 0.000 0.206 87 Q C 2.301 178.327 176.000 0.042 0.000 0.985 87 Q CA 1.554 57.376 55.803 0.031 0.000 0.863 87 Q CB -0.429 28.322 28.738 0.021 0.000 0.904 87 Q HN 0.702 nan 8.270 nan 0.000 0.422 88 A N 0.802 123.651 122.820 0.049 0.000 1.929 88 A HA 0.003 4.323 4.320 0.000 0.000 0.216 88 A C 2.269 179.895 177.584 0.070 0.000 1.176 88 A CA 1.279 53.348 52.037 0.052 0.000 0.628 88 A CB -0.594 18.437 19.000 0.052 0.000 0.816 88 A HN 0.383 nan 8.150 nan 0.000 0.444 89 A N -0.962 121.915 122.820 0.094 0.000 1.898 89 A HA -0.052 4.268 4.320 0.000 0.000 0.216 89 A C 2.291 180.035 177.584 0.266 0.000 1.181 89 A CA 2.214 54.357 52.037 0.176 0.000 0.620 89 A CB -1.244 17.847 19.000 0.152 0.000 0.819 89 A HN 0.393 nan 8.150 nan 0.000 0.442 90 T N -0.875 113.760 114.554 0.134 0.000 2.607 90 T HA -0.246 4.104 4.350 0.000 0.000 0.267 90 T C 1.989 176.756 174.700 0.113 0.000 1.049 90 T CA 1.695 63.855 62.100 0.101 0.000 1.162 90 T CB -0.865 68.031 68.868 0.045 0.000 0.863 90 T HN 0.619 nan 8.240 nan 0.000 0.424 91 C N 2.075 121.421 119.300 0.075 0.000 2.413 91 C HA -0.103 4.357 4.460 0.000 0.000 0.276 91 C C 2.723 177.740 174.990 0.044 0.000 1.248 91 C CA 0.961 60.010 59.018 0.051 0.000 1.742 91 C CB -1.522 26.238 27.740 0.033 0.000 2.017 91 C HN 0.506 nan 8.230 nan 0.000 0.481 92 N N -0.380 118.346 118.700 0.042 0.000 2.244 92 N HA -0.102 4.638 4.740 0.000 0.000 0.183 92 N C 1.373 176.829 175.510 -0.090 0.000 1.016 92 N CA 1.513 54.543 53.050 -0.034 0.000 0.866 92 N CB -0.476 37.968 38.487 -0.072 0.000 0.980 92 N HN 0.715 nan 8.380 nan 0.000 0.430 93 H N -1.124 117.949 119.070 0.005 0.000 2.482 93 H HA 0.129 4.685 4.556 0.000 0.000 0.286 93 H C 1.820 177.150 175.328 0.003 0.000 1.017 93 H CA 1.227 57.278 56.048 0.004 0.000 1.322 93 H CB 0.079 29.844 29.762 0.004 0.000 1.426 93 H HN 0.109 nan 8.280 nan 0.000 0.546 94 T N -0.209 114.412 114.554 0.110 0.000 2.701 94 T HA -0.137 4.213 4.350 0.000 0.000 0.263 94 T C 2.267 176.986 174.700 0.031 0.000 1.040 94 T CA 1.348 63.483 62.100 0.060 0.000 1.147 94 T CB -0.428 68.467 68.868 0.045 0.000 0.865 94 T HN 0.085 nan 8.240 nan 0.000 0.426 95 V N 1.653 121.576 119.914 0.016 0.000 2.392 95 V HA -0.228 3.892 4.120 0.000 0.000 0.249 95 V C 2.487 178.577 176.094 -0.008 0.000 1.059 95 V CA 1.610 63.910 62.300 -0.001 0.000 1.051 95 V CB -0.639 31.178 31.823 -0.011 0.000 0.658 95 V HN 0.491 nan 8.190 nan 0.000 0.455 96 M N -0.447 119.143 119.600 -0.018 0.000 2.065 96 M HA -0.212 4.268 4.480 0.000 0.000 0.259 96 M C 2.468 178.773 176.300 0.008 0.000 1.071 96 M CA 2.351 57.641 55.300 -0.017 0.000 1.109 96 M CB -0.675 31.905 32.600 -0.033 0.000 1.313 96 M HN 0.416 nan 8.290 nan 0.000 0.408 97 A N 0.383 123.219 122.820 0.026 0.000 1.917 97 A HA -0.188 4.132 4.320 0.000 0.000 0.219 97 A C 2.077 179.671 177.584 0.017 0.000 1.182 97 A CA 1.675 53.728 52.037 0.028 0.000 0.633 97 A CB -0.994 18.028 19.000 0.037 0.000 0.819 97 A HN 0.488 nan 8.150 nan 0.000 0.448 98 L N -1.788 119.443 121.223 0.013 0.000 2.068 98 L HA -0.110 4.230 4.340 0.000 0.000 0.204 98 L C 2.866 179.739 176.870 0.005 0.000 1.076 98 L CA 1.253 56.098 54.840 0.009 0.000 0.753 98 L CB -0.450 41.613 42.059 0.008 0.000 0.910 98 L HN 0.384 nan 8.230 nan 0.000 0.439 99 M N -0.394 119.207 119.600 0.002 0.000 2.144 99 M HA -0.264 4.216 4.480 0.000 0.000 0.260 99 M C 2.442 178.742 176.300 0.001 0.000 1.067 99 M CA 2.021 57.321 55.300 -0.001 0.000 1.095 99 M CB -0.453 32.144 32.600 -0.005 0.000 1.365 99 M HN 0.366 nan 8.290 nan 0.000 0.406 100 A N -0.669 122.153 122.820 0.003 0.000 1.877 100 A HA -0.149 4.171 4.320 0.000 0.000 0.216 100 A C 2.240 179.827 177.584 0.005 0.000 1.186 100 A CA 2.180 54.220 52.037 0.005 0.000 0.620 100 A CB -0.783 18.222 19.000 0.008 0.000 0.822 100 A HN 0.459 nan 8.150 nan 0.000 0.443 101 S N -0.529 115.174 115.700 0.006 0.000 2.368 101 S HA -0.116 4.354 4.470 0.000 0.000 0.224 101 S C 1.851 176.453 174.600 0.004 0.000 1.029 101 S CA 1.319 59.522 58.200 0.005 0.000 0.988 101 S CB -0.440 62.764 63.200 0.006 0.000 0.838 101 S HN 0.430 nan 8.310 nan 0.000 0.462 102 L N 2.432 123.657 121.223 0.003 0.000 2.012 102 L HA -0.174 4.167 4.340 0.000 0.000 0.210 102 L C 1.518 178.389 176.870 0.001 0.000 1.073 102 L CA 1.917 56.758 54.840 0.002 0.000 0.748 102 L CB -0.811 41.249 42.059 0.001 0.000 0.891 102 L HN 0.137 nan 8.230 nan 0.000 0.431 103 D N -0.404 119.996 120.400 0.001 0.000 2.117 103 D HA -0.129 4.511 4.640 0.000 0.000 0.198 103 D C 2.217 178.518 176.300 0.001 0.000 0.982 103 D CA 1.472 55.473 54.000 0.001 0.000 0.828 103 D CB -0.371 40.429 40.800 0.001 0.000 0.967 103 D HN 0.462 nan 8.370 nan 0.000 0.464 104 A N 0.592 123.413 122.820 0.002 0.000 1.972 104 A HA -0.199 4.121 4.320 0.000 0.000 0.219 104 A C 2.122 179.707 177.584 0.002 0.000 1.169 104 A CA 1.624 53.663 52.037 0.002 0.000 0.635 104 A CB -0.364 18.638 19.000 0.003 0.000 0.810 104 A HN 0.076 nan 8.150 nan 0.000 0.446 105 E N 0.140 120.341 120.200 0.002 0.000 2.051 105 E HA -0.061 4.289 4.350 0.000 0.000 0.189 105 E C 1.965 178.565 176.600 0.001 0.000 0.979 105 E CA 1.404 57.804 56.400 0.001 0.000 0.803 105 E CB -0.194 29.507 29.700 0.001 0.000 0.761 105 E HN 0.593 nan 8.360 nan 0.000 0.451 106 K N 0.122 120.523 120.400 0.001 0.000 2.074 106 K HA -0.165 4.155 4.320 0.000 0.000 0.209 106 K C 2.109 178.709 176.600 0.000 0.000 1.048 106 K CA 1.336 57.623 56.287 0.000 0.000 0.926 106 K CB -0.285 32.215 32.500 -0.000 0.000 0.713 106 K HN 0.151 nan 8.250 nan 0.000 0.444 107 A N 1.674 124.494 122.820 0.000 0.000 1.841 107 A HA -0.307 4.013 4.320 0.000 0.000 0.216 107 A C 2.225 179.809 177.584 0.000 0.000 1.199 107 A CA 1.967 54.005 52.037 0.000 0.000 0.621 107 A CB -0.892 18.108 19.000 0.001 0.000 0.835 107 A HN 0.471 nan 8.150 nan 0.000 0.445 108 Q N -0.443 119.357 119.800 0.001 0.000 2.152 108 Q HA -0.138 4.202 4.340 0.000 0.000 0.206 108 Q C 1.958 177.958 176.000 -0.000 0.000 0.985 108 Q CA 2.138 57.941 55.803 0.000 0.000 0.863 108 Q CB -0.654 28.085 28.738 0.001 0.000 0.904 108 Q HN 0.555 nan 8.270 nan 0.000 0.422 109 G N 0.699 109.498 108.800 -0.000 0.000 2.433 109 G HA2 -0.336 3.624 3.960 0.000 0.000 0.216 109 G HA3 -0.336 3.624 3.960 0.000 0.000 0.216 109 G C 1.286 176.185 174.900 -0.001 0.000 1.186 109 G CA 0.833 45.933 45.100 -0.001 0.000 0.779 109 G HN 0.499 nan 8.290 nan 0.000 0.543 110 Q N 0.124 119.924 119.800 -0.001 0.000 2.050 110 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 110 Q C 2.514 178.513 176.000 -0.002 0.000 0.980 110 Q CA 1.745 57.547 55.803 -0.001 0.000 0.840 110 Q CB -0.233 28.504 28.738 -0.001 0.000 0.898 110 Q HN 0.494 nan 8.270 nan 0.000 0.424 111 K N 0.441 120.841 120.400 -0.001 0.000 2.020 111 K HA -0.275 4.045 4.320 0.000 0.000 0.212 111 K C 2.165 178.764 176.600 -0.002 0.000 1.050 111 K CA 1.922 58.208 56.287 -0.001 0.000 0.929 111 K CB -0.147 32.352 32.500 -0.000 0.000 0.714 111 K HN -0.064 nan 8.250 nan 0.000 0.443 112 K N 0.765 121.164 120.400 -0.002 0.000 2.020 112 K HA -0.147 4.173 4.320 0.000 0.000 0.212 112 K C 1.887 178.484 176.600 -0.004 0.000 1.050 112 K CA 1.834 58.120 56.287 -0.002 0.000 0.929 112 K CB -0.672 31.827 32.500 -0.002 0.000 0.714 112 K HN 0.077 nan 8.250 nan 0.000 0.443 113 V N 1.103 121.015 119.914 -0.004 0.000 2.252 113 V HA -0.287 3.833 4.120 0.000 0.000 0.249 113 V C 2.408 178.498 176.094 -0.006 0.000 1.056 113 V CA 2.398 64.695 62.300 -0.005 0.000 1.022 113 V CB -0.541 31.279 31.823 -0.005 0.000 0.641 113 V HN 0.523 nan 8.190 nan 0.000 0.445 114 E N -0.372 119.825 120.200 -0.005 0.000 2.097 114 E HA -0.309 4.041 4.350 0.000 0.000 0.196 114 E C 2.271 178.868 176.600 -0.006 0.000 1.000 114 E CA 1.806 58.203 56.400 -0.005 0.000 0.804 114 E CB -0.115 29.584 29.700 -0.002 0.000 0.740 114 E HN 0.676 nan 8.360 nan 0.000 0.454 115 E N -0.179 120.018 120.200 -0.005 0.000 2.118 115 E HA -0.183 4.167 4.350 0.000 0.000 0.195 115 E C 2.086 178.681 176.600 -0.008 0.000 0.992 115 E CA 0.911 57.308 56.400 -0.005 0.000 0.804 115 E CB 0.085 29.783 29.700 -0.003 0.000 0.741 115 E HN 0.307 nan 8.360 nan 0.000 0.458 116 L N -0.025 121.192 121.223 -0.010 0.000 2.162 116 L HA -0.069 4.271 4.340 0.000 0.000 0.205 116 L C 2.099 178.958 176.870 -0.019 0.000 1.086 116 L CA 0.774 55.606 54.840 -0.013 0.000 0.778 116 L CB -0.199 41.854 42.059 -0.011 0.000 0.928 116 L HN 0.070 nan 8.230 nan 0.000 0.446 117 E N 0.425 120.613 120.200 -0.019 0.000 2.204 117 E HA -0.147 4.203 4.350 0.000 0.000 0.195 117 E C 2.193 178.773 176.600 -0.033 0.000 0.990 117 E CA 0.954 57.339 56.400 -0.026 0.000 0.821 117 E CB -0.234 29.454 29.700 -0.020 0.000 0.750 117 E HN 0.510 nan 8.360 nan 0.000 0.477 118 G N 1.242 110.028 108.800 -0.023 0.000 2.446 118 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 118 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 118 G C 1.358 176.240 174.900 -0.031 0.000 1.168 118 G CA 0.706 45.793 45.100 -0.022 0.000 0.771 118 G HN 0.201 nan 8.290 nan 0.000 0.551 119 E N -0.063 120.121 120.200 -0.027 0.000 2.047 119 E HA -0.035 4.316 4.350 0.000 0.000 0.191 119 E C 2.603 179.174 176.600 -0.048 0.000 0.987 119 E CA 0.495 56.878 56.400 -0.029 0.000 0.799 119 E CB -0.139 29.549 29.700 -0.019 0.000 0.752 119 E HN 0.457 nan 8.360 nan 0.000 0.449 120 I N 1.478 122.018 120.570 -0.051 0.000 2.208 120 I HA -0.287 3.883 4.170 0.000 0.000 0.245 120 I C 2.868 178.918 176.117 -0.111 0.000 1.097 120 I CA 1.737 62.999 61.300 -0.063 0.000 1.363 120 I CB -0.585 37.385 38.000 -0.050 0.000 1.051 120 I HN 0.261 nan 8.210 nan 0.000 0.413 121 T N -2.864 111.603 114.554 -0.146 0.000 2.821 121 T HA -0.142 4.208 4.350 0.000 0.000 0.267 121 T C 1.823 176.236 174.700 -0.478 0.000 1.046 121 T CA 1.712 63.638 62.100 -0.290 0.000 1.139 121 T CB -0.805 67.914 68.868 -0.248 0.000 0.871 121 T HN 0.203 nan 8.240 nan 0.000 0.454 122 T N 2.271 116.683 114.554 -0.237 0.000 2.684 122 T HA -0.008 4.342 4.350 0.000 0.000 0.267 122 T C 1.757 176.415 174.700 -0.069 0.000 1.036 122 T CA 1.187 63.226 62.100 -0.102 0.000 1.148 122 T CB -0.482 68.377 68.868 -0.014 0.000 0.863 122 T HN 0.132 nan 8.240 nan 0.000 0.436 123 L N 1.832 123.011 121.223 -0.073 0.000 2.046 123 L HA -0.004 4.336 4.340 0.000 0.000 0.208 123 L C 2.305 179.150 176.870 -0.042 0.000 1.077 123 L CA 1.433 56.250 54.840 -0.038 0.000 0.747 123 L CB -1.092 40.947 42.059 -0.034 0.000 0.896 123 L HN 0.239 nan 8.230 nan 0.000 0.432 124 N N -0.897 117.743 118.700 -0.099 0.000 2.149 124 N HA -0.194 4.546 4.740 0.000 0.000 0.188 124 N C 1.809 177.323 175.510 0.008 0.000 1.019 124 N CA 1.368 54.376 53.050 -0.071 0.000 0.857 124 N CB -0.272 38.146 38.487 -0.115 0.000 0.997 124 N HN 0.582 nan 8.380 nan 0.000 0.426 125 H N 0.974 120.044 119.070 0.000 0.000 2.270 125 H HA 0.002 4.558 4.556 0.000 0.000 0.299 125 H C 1.961 177.289 175.328 -0.000 0.000 1.077 125 H CA 1.101 57.150 56.048 -0.000 0.000 1.294 125 H CB 0.183 29.945 29.762 -0.000 0.000 1.371 125 H HN 0.158 nan 8.280 nan 0.000 0.491 126 K N 0.432 120.909 120.400 0.128 0.000 2.152 126 K HA -0.156 4.164 4.320 0.000 0.000 0.206 126 K C 2.159 178.787 176.600 0.046 0.000 1.048 126 K CA 0.914 57.242 56.287 0.068 0.000 0.933 126 K CB -0.198 32.329 32.500 0.045 0.000 0.721 126 K HN 0.120 nan 8.250 nan 0.000 0.447 127 L N 1.536 122.782 121.223 0.039 0.000 2.083 127 L HA -0.195 4.145 4.340 0.000 0.000 0.209 127 L C 2.284 179.173 176.870 0.032 0.000 1.083 127 L CA 1.613 56.469 54.840 0.027 0.000 0.752 127 L CB -0.228 41.840 42.059 0.016 0.000 0.899 127 L HN 0.048 nan 8.230 nan 0.000 0.433 128 Q N -0.267 119.563 119.800 0.050 0.000 2.061 128 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 128 Q C 1.884 177.903 176.000 0.030 0.000 0.984 128 Q CA 2.099 57.929 55.803 0.046 0.000 0.846 128 Q CB -0.299 28.481 28.738 0.070 0.000 0.902 128 Q HN 0.539 nan 8.270 nan 0.000 0.421 129 D N -0.612 119.807 120.400 0.031 0.000 2.103 129 D HA -0.082 4.558 4.640 0.000 0.000 0.199 129 D C 1.656 177.964 176.300 0.014 0.000 0.978 129 D CA 1.342 55.353 54.000 0.018 0.000 0.829 129 D CB -0.454 40.356 40.800 0.016 0.000 0.981 129 D HN 0.279 nan 8.370 nan 0.000 0.464 130 A N 0.738 123.568 122.820 0.016 0.000 1.865 130 A HA -0.212 4.108 4.320 0.000 0.000 0.217 130 A C 2.348 179.939 177.584 0.010 0.000 1.191 130 A CA 2.381 54.425 52.037 0.012 0.000 0.623 130 A CB -0.978 18.029 19.000 0.013 0.000 0.826 130 A HN 0.238 nan 8.150 nan 0.000 0.444 131 S N -0.645 115.062 115.700 0.012 0.000 2.383 131 S HA -0.058 4.412 4.470 0.000 0.000 0.229 131 S C 2.084 176.689 174.600 0.009 0.000 1.030 131 S CA 1.647 59.853 58.200 0.010 0.000 1.002 131 S CB -0.451 62.757 63.200 0.012 0.000 0.829 131 S HN 0.821 nan 8.310 nan 0.000 0.467 132 A N 0.783 123.609 122.820 0.009 0.000 1.897 132 A HA 0.013 4.333 4.320 0.000 0.000 0.215 132 A C 1.971 179.557 177.584 0.005 0.000 1.181 132 A CA 1.774 53.815 52.037 0.007 0.000 0.620 132 A CB -0.850 18.154 19.000 0.006 0.000 0.821 132 A HN 0.626 nan 8.150 nan 0.000 0.443 133 E N 0.014 120.217 120.200 0.005 0.000 2.110 133 E HA -0.123 4.227 4.350 0.000 0.000 0.193 133 E C 1.736 178.338 176.600 0.003 0.000 0.988 133 E CA 1.566 57.968 56.400 0.003 0.000 0.804 133 E CB -0.406 29.296 29.700 0.004 0.000 0.745 133 E HN 0.203 nan 8.360 nan 0.000 0.458 134 V N 1.095 121.011 119.914 0.004 0.000 2.343 134 V HA -0.212 3.908 4.120 0.000 0.000 0.247 134 V C 2.420 178.516 176.094 0.003 0.000 1.051 134 V CA 2.073 64.375 62.300 0.003 0.000 1.036 134 V CB -0.485 31.340 31.823 0.004 0.000 0.654 134 V HN 0.330 nan 8.190 nan 0.000 0.451 135 E N -0.116 120.086 120.200 0.003 0.000 2.077 135 E HA -0.224 4.126 4.350 0.000 0.000 0.193 135 E C 2.438 179.039 176.600 0.002 0.000 0.989 135 E CA 1.058 57.460 56.400 0.003 0.000 0.800 135 E CB -0.285 29.417 29.700 0.003 0.000 0.746 135 E HN 0.371 nan 8.360 nan 0.000 0.452 136 R N 0.676 121.177 120.500 0.002 0.000 2.070 136 R HA -0.153 4.187 4.340 0.000 0.000 0.233 136 R C 2.361 178.661 176.300 0.000 0.000 1.137 136 R CA 0.895 56.995 56.100 0.001 0.000 0.945 136 R CB -0.590 29.710 30.300 0.000 0.000 0.845 136 R HN 0.118 nan 8.270 nan 0.000 0.430 137 L N 1.393 122.616 121.223 0.000 0.000 2.051 137 L HA -0.181 4.159 4.340 0.000 0.000 0.214 137 L C 2.651 179.521 176.870 0.000 0.000 1.076 137 L CA 1.805 56.645 54.840 -0.000 0.000 0.758 137 L CB -0.900 41.160 42.059 0.000 0.000 0.890 137 L HN 0.197 nan 8.230 nan 0.000 0.433 138 R N -1.383 119.117 120.500 0.001 0.000 2.127 138 R HA -0.186 4.154 4.340 0.000 0.000 0.238 138 R C 2.393 178.693 176.300 0.001 0.000 1.134 138 R CA 1.505 57.606 56.100 0.001 0.000 0.975 138 R CB -0.201 30.101 30.300 0.002 0.000 0.865 138 R HN 0.266 nan 8.270 nan 0.000 0.447 139 R N 0.371 120.871 120.500 0.001 0.000 2.080 139 R HA -0.071 4.269 4.340 0.000 0.000 0.222 139 R C 2.146 178.445 176.300 -0.001 0.000 1.107 139 R CA 1.174 57.275 56.100 0.000 0.000 0.980 139 R CB 0.030 30.330 30.300 0.000 0.000 0.879 139 R HN 0.182 nan 8.270 nan 0.000 0.439 140 E N 0.416 120.616 120.200 -0.001 0.000 2.077 140 E HA -0.273 4.077 4.350 0.000 0.000 0.193 140 E C 1.640 178.238 176.600 -0.003 0.000 0.989 140 E CA 1.298 57.697 56.400 -0.003 0.000 0.800 140 E CB -0.198 29.500 29.700 -0.003 0.000 0.746 140 E HN 0.364 nan 8.360 nan 0.000 0.452 141 N N 0.274 118.972 118.700 -0.003 0.000 2.094 141 N HA -0.259 4.481 4.740 0.000 0.000 0.191 141 N C 2.050 177.558 175.510 -0.004 0.000 1.023 141 N CA 1.453 54.501 53.050 -0.003 0.000 0.857 141 N CB -0.121 38.365 38.487 -0.002 0.000 1.013 141 N HN 0.314 nan 8.380 nan 0.000 0.426 142 Q N 0.542 120.341 119.800 -0.002 0.000 2.123 142 Q HA -0.060 4.280 4.340 0.000 0.000 0.199 142 Q C 2.110 178.108 176.000 -0.003 0.000 0.966 142 Q CA 0.758 56.560 55.803 -0.001 0.000 0.845 142 Q CB 0.199 28.938 28.738 0.002 0.000 0.907 142 Q HN 0.235 nan 8.270 nan 0.000 0.439 143 V N 1.263 121.175 119.914 -0.004 0.000 2.295 143 V HA -0.285 3.835 4.120 0.000 0.000 0.246 143 V C 2.435 178.524 176.094 -0.010 0.000 1.049 143 V CA 1.514 63.811 62.300 -0.005 0.000 1.024 143 V CB -0.477 31.343 31.823 -0.005 0.000 0.648 143 V HN 0.381 nan 8.190 nan 0.000 0.447 144 L N 0.383 121.600 121.223 -0.010 0.000 2.079 144 L HA -0.188 4.152 4.340 0.000 0.000 0.210 144 L C 2.586 179.444 176.870 -0.020 0.000 1.081 144 L CA 1.992 56.823 54.840 -0.014 0.000 0.752 144 L CB -0.705 41.347 42.059 -0.011 0.000 0.896 144 L HN 0.495 nan 8.230 nan 0.000 0.433 145 S N -1.221 114.468 115.700 -0.018 0.000 2.406 145 S HA -0.080 4.390 4.470 0.000 0.000 0.228 145 S C 1.909 176.489 174.600 -0.034 0.000 1.020 145 S CA 0.705 58.891 58.200 -0.023 0.000 0.965 145 S CB -0.480 62.711 63.200 -0.015 0.000 0.798 145 S HN 0.169 nan 8.310 nan 0.000 0.488 146 V N 2.304 122.203 119.914 -0.025 0.000 2.453 146 V HA -0.027 4.093 4.120 0.000 0.000 0.247 146 V C 2.504 178.569 176.094 -0.048 0.000 1.048 146 V CA 1.354 63.637 62.300 -0.029 0.000 1.049 146 V CB -0.656 31.165 31.823 -0.005 0.000 0.672 146 V HN 0.430 nan 8.190 nan 0.000 0.457 147 R N -0.609 119.869 120.500 -0.037 0.000 2.357 147 R HA 0.045 4.386 4.340 0.000 0.000 0.202 147 R C 1.763 178.029 176.300 -0.057 0.000 1.047 147 R CA 0.926 57.002 56.100 -0.039 0.000 1.034 147 R CB -0.154 30.131 30.300 -0.024 0.000 0.875 147 R HN 0.505 nan 8.270 nan 0.000 0.473 148 I N -0.980 119.544 120.570 -0.075 0.000 3.039 148 I HA -0.016 4.154 4.170 0.000 0.000 0.270 148 I C 2.290 178.302 176.117 -0.175 0.000 1.150 148 I CA 0.319 61.563 61.300 -0.094 0.000 1.448 148 I CB -0.148 37.811 38.000 -0.069 0.000 1.197 148 I HN 0.029 nan 8.210 nan 0.000 0.450 149 A N 0.277 122.961 122.820 -0.226 0.000 1.908 149 A HA -0.265 4.055 4.320 0.000 0.000 0.218 149 A C 1.957 179.031 177.584 -0.850 0.000 1.181 149 A CA 2.267 54.030 52.037 -0.458 0.000 0.627 149 A CB -0.446 18.358 19.000 -0.327 0.000 0.818 149 A HN 0.340 nan 8.150 nan 0.000 0.445 150 D N -1.170 118.955 120.400 -0.458 0.000 2.346 150 D HA 0.059 4.699 4.640 0.000 0.000 0.206 150 D C 1.160 177.418 176.300 -0.070 0.000 1.001 150 D CA 0.541 54.392 54.000 -0.248 0.000 0.871 150 D CB -0.007 40.790 40.800 -0.006 0.000 0.943 150 D HN 0.354 nan 8.370 nan 0.000 0.518 151 K N 0.225 120.569 120.400 -0.092 0.000 2.551 151 K HA 0.056 4.376 4.320 0.000 0.000 0.204 151 K C 0.811 177.390 176.600 -0.035 0.000 1.033 151 K CA 0.198 56.470 56.287 -0.025 0.000 1.187 151 K CB 0.508 32.992 32.500 -0.026 0.000 0.900 151 K HN -0.185 nan 8.250 nan 0.000 0.499 152 K N -1.527 118.822 120.400 -0.086 0.000 2.589 152 K HA 0.119 4.439 4.320 0.000 0.000 0.218 152 K C 0.658 177.281 176.600 0.038 0.000 1.468 152 K CA 0.118 56.380 56.287 -0.043 0.000 1.002 152 K CB 0.331 32.785 32.500 -0.076 0.000 1.200 152 K HN -0.061 nan 8.250 nan 0.000 0.614 153 Y N -0.441 119.889 120.300 0.050 0.000 2.181 153 Y HA -0.015 4.536 4.550 0.000 0.000 0.288 153 Y C 0.372 176.275 175.900 0.005 0.000 1.146 153 Y CA 0.880 59.004 58.100 0.039 0.000 1.164 153 Y CB -0.239 38.277 38.460 0.094 0.000 0.982 153 Y HN -0.081 nan 8.280 nan 0.000 0.515 154 Y N 1.973 122.359 120.300 0.143 0.000 2.944 154 Y HA 0.332 4.882 4.550 -0.000 0.000 0.335 154 Y C -1.938 173.983 175.900 0.036 0.000 1.075 154 Y CA -3.156 54.988 58.100 0.074 0.000 1.240 154 Y CB 0.127 38.625 38.460 0.063 0.000 1.167 154 Y HN -0.025 nan 8.280 nan 0.000 0.555 155 P HA 0.000 nan 4.420 nan 0.000 0.216 155 P CA 0.000 63.131 63.100 0.052 0.000 0.800 155 P CB 0.000 31.712 31.700 0.019 0.000 0.726