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 2dbs_1_A DATA FIRST_RESID 7 DATA SEQUENCE RLAELDGVLX QYLLEADLLR ELPPTYRLVL LPLDEPEVAA QALAWAXEAP DATA SEQUENCE NPEGWPSVYA LFLQGRPIRL LLLGKEVEVA 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.253 176.300 -0.078 0.000 0.893 7 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 7 R CB 0.000 30.263 30.300 -0.062 0.000 0.687 8 L N 1.520 122.684 121.223 -0.099 0.000 2.089 8 L HA -0.182 4.158 4.340 0.001 0.000 0.213 8 L C 2.544 179.366 176.870 -0.079 0.000 1.079 8 L CA 1.962 56.731 54.840 -0.118 0.000 0.758 8 L CB -0.685 41.318 42.059 -0.092 0.000 0.891 8 L HN 0.429 nan 8.230 nan 0.000 0.433 9 A N -0.007 122.789 122.820 -0.040 0.000 1.865 9 A HA -0.280 4.041 4.320 0.001 0.000 0.217 9 A C 2.327 179.906 177.584 -0.007 0.000 1.191 9 A CA 2.049 54.079 52.037 -0.012 0.000 0.623 9 A CB -0.574 18.425 19.000 -0.002 0.000 0.826 9 A HN 0.511 nan 8.150 nan 0.000 0.444 10 E N -0.176 120.017 120.200 -0.012 0.000 2.031 10 E HA -0.162 4.188 4.350 0.001 0.000 0.193 10 E C 1.979 178.588 176.600 0.015 0.000 0.994 10 E CA 1.169 57.574 56.400 0.009 0.000 0.800 10 E CB -0.240 29.465 29.700 0.008 0.000 0.752 10 E HN 0.604 nan 8.360 nan 0.000 0.447 11 L N 1.149 122.344 121.223 -0.046 0.000 2.187 11 L HA -0.186 4.154 4.340 0.001 0.000 0.213 11 L C 2.462 179.295 176.870 -0.061 0.000 1.100 11 L CA 1.020 55.797 54.840 -0.106 0.000 0.765 11 L CB -0.422 41.381 42.059 -0.426 0.000 0.904 11 L HN 0.271 nan 8.230 nan 0.000 0.437 12 D N 0.102 120.473 120.400 -0.047 0.000 2.144 12 D HA -0.123 4.518 4.640 0.001 0.000 0.200 12 D C 2.022 178.378 176.300 0.094 0.000 0.978 12 D CA 1.354 55.366 54.000 0.020 0.000 0.833 12 D CB 0.202 41.008 40.800 0.012 0.000 0.961 12 D HN 0.306 nan 8.370 nan 0.000 0.470 13 G N 0.513 109.364 108.800 0.085 0.000 2.404 13 G HA2 -0.181 3.779 3.960 0.001 0.000 0.215 13 G HA3 -0.181 3.779 3.960 0.001 0.000 0.215 13 G C 1.916 176.913 174.900 0.163 0.000 1.174 13 G CA 0.787 45.950 45.100 0.105 0.000 0.780 13 G HN 0.261 nan 8.290 nan 0.000 0.537 14 V N 0.756 120.790 119.914 0.201 0.000 2.392 14 V HA -0.045 4.076 4.120 0.001 0.000 0.249 14 V C 1.804 178.129 176.094 0.385 0.000 1.059 14 V CA 0.766 63.243 62.300 0.296 0.000 1.051 14 V CB -0.636 31.381 31.823 0.323 0.000 0.658 14 V HN 0.339 nan 8.190 nan 0.000 0.455 18 Y N 1.777 122.100 120.300 0.038 0.000 2.114 18 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 18 Y C 2.331 178.243 175.900 0.021 0.000 1.143 18 Y CA 1.430 59.541 58.100 0.018 0.000 1.135 18 Y CB 0.057 38.519 38.460 0.003 0.000 0.980 18 Y HN 0.109 nan 8.280 nan 0.000 0.499 19 L N -0.374 120.970 121.223 0.201 0.000 2.042 19 L HA -0.234 4.106 4.340 0.001 0.000 0.210 19 L C 1.980 178.896 176.870 0.077 0.000 1.076 19 L CA 1.787 56.701 54.840 0.123 0.000 0.749 19 L CB -1.346 40.790 42.059 0.129 0.000 0.893 19 L HN 0.343 nan 8.230 nan 0.000 0.432 20 L N -0.447 120.817 121.223 0.069 0.000 1.972 20 L HA -0.106 4.234 4.340 0.001 0.000 0.209 20 L C 1.708 178.583 176.870 0.007 0.000 1.125 20 L CA 0.578 55.441 54.840 0.038 0.000 0.784 20 L CB -0.748 41.334 42.059 0.039 0.000 0.902 20 L HN 0.105 nan 8.230 nan 0.000 0.444 21 E N 0.835 121.025 120.200 -0.017 0.000 2.412 21 E HA -0.008 4.342 4.350 0.001 0.000 0.207 21 E C 0.425 176.974 176.600 -0.084 0.000 1.252 21 E CA 0.445 56.813 56.400 -0.052 0.000 1.004 21 E CB -0.168 29.488 29.700 -0.073 0.000 1.027 21 E HN 0.491 nan 8.360 nan 0.000 0.517 22 A N 1.004 123.794 122.820 -0.051 0.000 2.449 22 A HA 0.107 4.428 4.320 0.001 0.000 0.238 22 A C -0.020 177.562 177.584 -0.004 0.000 1.009 22 A CA -0.324 51.684 52.037 -0.048 0.000 1.136 22 A CB 0.194 19.143 19.000 -0.086 0.000 1.152 22 A HN 0.209 nan 8.150 nan 0.000 0.469 23 D N -1.035 119.367 120.400 0.003 0.000 2.735 23 D HA -0.165 4.475 4.640 0.001 0.000 0.235 23 D C 0.368 176.679 176.300 0.019 0.000 1.175 23 D CA 0.859 54.866 54.000 0.011 0.000 0.683 23 D CB -0.919 39.883 40.800 0.003 0.000 1.008 23 D HN 0.321 nan 8.370 nan 0.000 0.416 24 L N 0.345 121.587 121.223 0.032 0.000 2.575 24 L HA 0.309 4.649 4.340 0.001 0.000 0.228 24 L C 2.177 179.056 176.870 0.015 0.000 1.075 24 L CA 0.030 54.888 54.840 0.029 0.000 0.867 24 L CB -0.060 42.032 42.059 0.055 0.000 1.097 24 L HN 0.366 nan 8.230 nan 0.000 0.485 25 L N -0.521 120.718 121.223 0.027 0.000 2.089 25 L HA -0.299 4.041 4.340 0.001 0.000 0.213 25 L C 2.642 179.512 176.870 -0.000 0.000 1.079 25 L CA 1.099 55.955 54.840 0.025 0.000 0.758 25 L CB -0.383 41.704 42.059 0.046 0.000 0.891 25 L HN 0.324 nan 8.230 nan 0.000 0.433 26 R N 0.476 120.976 120.500 0.000 0.000 2.133 26 R HA -0.225 4.116 4.340 0.001 0.000 0.245 26 R C 1.805 178.090 176.300 -0.026 0.000 1.137 26 R CA 2.022 58.117 56.100 -0.008 0.000 0.947 26 R CB -0.899 29.398 30.300 -0.005 0.000 0.865 26 R HN 0.612 nan 8.270 nan 0.000 0.437 27 E N 0.937 121.116 120.200 -0.036 0.000 2.502 27 E HA 0.031 4.381 4.350 0.001 0.000 0.194 27 E C 0.735 177.272 176.600 -0.104 0.000 1.062 27 E CA 0.184 56.550 56.400 -0.055 0.000 0.867 27 E CB -0.009 29.666 29.700 -0.042 0.000 0.888 27 E HN 0.290 nan 8.360 nan 0.000 0.510 28 L N 2.058 123.193 121.223 -0.146 0.000 2.357 28 L HA 0.357 4.697 4.340 0.001 0.000 0.273 28 L C -2.107 174.613 176.870 -0.249 0.000 1.080 28 L CA -2.024 52.626 54.840 -0.316 0.000 0.803 28 L CB 0.701 42.474 42.059 -0.477 0.000 1.174 28 L HN -0.210 nan 8.230 nan 0.000 0.443 29 P HA 0.129 nan 4.420 nan 0.000 0.274 29 P C -1.882 175.469 177.300 0.086 0.000 1.246 29 P CA -1.063 61.984 63.100 -0.089 0.000 0.795 29 P CB 0.218 31.875 31.700 -0.072 0.000 1.006 30 P HA -0.116 nan 4.420 nan 0.000 0.215 30 P C 0.088 177.378 177.300 -0.016 0.000 1.157 30 P CA 1.837 64.954 63.100 0.028 0.000 0.868 30 P CB -0.225 31.444 31.700 -0.052 0.000 0.788 31 T N -2.131 112.280 114.554 -0.239 0.000 2.807 31 T HA 0.617 4.968 4.350 0.001 0.000 0.279 31 T C -0.639 173.777 174.700 -0.473 0.000 0.993 31 T CA -0.690 60.874 62.100 -0.893 0.000 0.970 31 T CB 1.440 69.244 68.868 -1.773 0.000 0.950 31 T HN 0.294 nan 8.240 nan 0.000 0.441 32 Y N -0.807 119.384 120.300 -0.182 0.000 2.814 32 Y HA 0.703 5.253 4.550 0.001 0.000 0.348 32 Y C -1.409 174.751 175.900 0.433 0.000 1.245 32 Y CA -1.690 56.499 58.100 0.148 0.000 1.086 32 Y CB 1.046 39.517 38.460 0.018 0.000 1.373 32 Y HN 0.716 nan 8.280 nan 0.000 0.451 33 R N 1.507 122.198 120.500 0.318 0.000 2.409 33 R HA 0.580 4.921 4.340 0.001 0.000 0.313 33 R C -1.690 174.683 176.300 0.122 0.000 0.953 33 R CA -0.901 55.283 56.100 0.139 0.000 0.849 33 R CB 1.959 32.309 30.300 0.083 0.000 1.171 33 R HN 0.759 nan 8.270 nan 0.000 0.458 34 L N 4.311 125.600 121.223 0.112 0.000 2.313 34 L HA 0.287 4.627 4.340 0.001 0.000 0.282 34 L C -0.833 176.026 176.870 -0.017 0.000 1.092 34 L CA -0.252 54.646 54.840 0.097 0.000 0.831 34 L CB 1.207 43.369 42.059 0.171 0.000 1.159 34 L HN 0.318 nan 8.230 nan 0.000 0.442 35 V N 6.843 126.673 119.914 -0.141 0.000 2.333 35 V HA 0.252 4.373 4.120 0.001 0.000 0.274 35 V C -0.127 175.977 176.094 0.016 0.000 1.028 35 V CA -0.626 61.606 62.300 -0.112 0.000 0.851 35 V CB 1.304 32.907 31.823 -0.366 0.000 1.000 35 V HN 0.487 nan 8.190 nan 0.000 0.456 36 L N 7.501 128.733 121.223 0.015 0.000 2.255 36 L HA 0.509 4.849 4.340 0.001 0.000 0.289 36 L C -0.518 176.335 176.870 -0.027 0.000 1.046 36 L CA 0.068 54.878 54.840 -0.049 0.000 0.816 36 L CB 0.929 42.866 42.059 -0.204 0.000 1.197 36 L HN 0.552 nan 8.230 nan 0.000 0.427 37 L N 7.978 129.244 121.223 0.073 0.000 2.313 37 L HA 0.368 4.709 4.340 0.001 0.000 0.273 37 L C -2.127 174.801 176.870 0.096 0.000 1.028 37 L CA -1.636 53.257 54.840 0.087 0.000 0.871 37 L CB 1.557 43.706 42.059 0.150 0.000 1.242 37 L HN 0.446 nan 8.230 nan 0.000 0.434 38 P HA 0.067 nan 4.420 nan 0.000 0.268 38 P C 0.716 178.055 177.300 0.065 0.000 1.541 38 P CA -0.448 62.695 63.100 0.072 0.000 1.093 38 P CB 0.573 32.273 31.700 -0.001 0.000 1.551 39 L N 2.517 123.790 121.223 0.084 0.000 2.349 39 L HA -0.155 4.186 4.340 0.001 0.000 0.220 39 L C 1.569 178.460 176.870 0.035 0.000 1.130 39 L CA 1.857 56.727 54.840 0.051 0.000 0.791 39 L CB -1.057 41.030 42.059 0.047 0.000 0.918 39 L HN 0.396 nan 8.230 nan 0.000 0.444 40 D N -1.245 119.180 120.400 0.041 0.000 2.398 40 D HA -0.025 4.616 4.640 0.001 0.000 0.210 40 D C -0.007 176.305 176.300 0.020 0.000 1.094 40 D CA 0.025 54.042 54.000 0.028 0.000 0.839 40 D CB 0.270 41.089 40.800 0.032 0.000 0.963 40 D HN 0.405 nan 8.370 nan 0.000 0.506 41 E N 2.173 122.383 120.200 0.016 0.000 2.795 41 E HA 0.177 4.528 4.350 0.001 0.000 0.226 41 E C -2.028 174.567 176.600 -0.009 0.000 1.088 41 E CA -1.763 54.637 56.400 0.001 0.000 0.812 41 E CB 1.698 31.395 29.700 -0.004 0.000 1.328 41 E HN -0.038 nan 8.360 nan 0.000 0.410 42 P HA -0.284 nan 4.420 nan 0.000 0.216 42 P C 1.365 178.651 177.300 -0.024 0.000 1.157 42 P CA 1.448 64.541 63.100 -0.012 0.000 0.880 42 P CB 0.516 32.211 31.700 -0.009 0.000 0.791 43 E N 0.016 120.199 120.200 -0.029 0.000 2.097 43 E HA -0.146 4.205 4.350 0.001 0.000 0.196 43 E C 1.895 178.458 176.600 -0.062 0.000 1.000 43 E CA 1.525 57.899 56.400 -0.043 0.000 0.804 43 E CB -0.873 28.802 29.700 -0.041 0.000 0.740 43 E HN 0.043 nan 8.360 nan 0.000 0.454 44 V N 0.269 120.148 119.914 -0.059 0.000 2.535 44 V HA -0.024 4.097 4.120 0.001 0.000 0.246 44 V C 2.300 178.350 176.094 -0.074 0.000 1.045 44 V CA 1.341 63.594 62.300 -0.080 0.000 1.058 44 V CB -0.655 31.122 31.823 -0.076 0.000 0.689 44 V HN 0.425 nan 8.190 nan 0.000 0.461 45 A N 0.428 123.222 122.820 -0.044 0.000 1.933 45 A HA -0.073 4.247 4.320 0.001 0.000 0.218 45 A C 2.414 179.989 177.584 -0.015 0.000 1.175 45 A CA 1.986 54.012 52.037 -0.020 0.000 0.628 45 A CB -0.716 18.286 19.000 0.003 0.000 0.814 45 A HN 0.539 nan 8.150 nan 0.000 0.444 46 A N -1.150 121.654 122.820 -0.027 0.000 1.902 46 A HA -0.180 4.141 4.320 0.001 0.000 0.217 46 A C 2.136 179.693 177.584 -0.046 0.000 1.181 46 A CA 1.624 53.646 52.037 -0.024 0.000 0.623 46 A CB -0.447 18.535 19.000 -0.029 0.000 0.818 46 A HN 0.492 nan 8.150 nan 0.000 0.443 47 Q N -0.592 119.148 119.800 -0.101 0.000 2.119 47 Q HA -0.088 4.252 4.340 0.001 0.000 0.201 47 Q C 2.447 178.343 176.000 -0.173 0.000 0.972 47 Q CA 1.475 57.163 55.803 -0.192 0.000 0.847 47 Q CB -0.671 27.891 28.738 -0.294 0.000 0.903 47 Q HN 0.657 nan 8.270 nan 0.000 0.433 48 A N 0.940 123.701 122.820 -0.099 0.000 1.940 48 A HA -0.181 4.139 4.320 0.001 0.000 0.219 48 A C 2.117 179.767 177.584 0.110 0.000 1.176 48 A CA 1.407 53.444 52.037 0.000 0.000 0.631 48 A CB -0.608 18.395 19.000 0.005 0.000 0.814 48 A HN 0.338 nan 8.150 nan 0.000 0.446 49 L N -0.429 120.846 121.223 0.088 0.000 2.056 49 L HA 0.030 4.371 4.340 0.001 0.000 0.207 49 L C 2.635 179.591 176.870 0.143 0.000 1.078 49 L CA 2.039 56.955 54.840 0.126 0.000 0.749 49 L CB -0.831 41.281 42.059 0.088 0.000 0.901 49 L HN 0.330 nan 8.230 nan 0.000 0.433 50 A N -0.852 122.037 122.820 0.114 0.000 1.883 50 A HA -0.285 4.035 4.320 0.001 0.000 0.217 50 A C 2.303 180.074 177.584 0.312 0.000 1.186 50 A CA 1.995 54.123 52.037 0.152 0.000 0.624 50 A CB -1.509 17.537 19.000 0.077 0.000 0.822 50 A HN 0.719 nan 8.150 nan 0.000 0.444 51 W N 0.133 121.436 121.300 0.005 0.000 2.321 51 W HA -0.051 4.610 4.660 0.001 0.000 0.306 51 W C 1.762 178.282 176.519 0.002 0.000 1.217 51 W CA 0.432 57.775 57.345 -0.005 0.000 1.257 51 W CB -0.037 29.414 29.460 -0.015 0.000 1.145 51 W HN 0.476 nan 8.180 nan 0.000 0.509 55 A N 1.494 124.277 122.820 -0.062 0.000 2.401 55 A HA 0.756 5.076 4.320 0.001 0.000 0.259 55 A C -2.169 175.378 177.584 -0.061 0.000 1.103 55 A CA -0.274 51.731 52.037 -0.053 0.000 0.789 55 A CB -0.120 18.844 19.000 -0.060 0.000 1.035 55 A HN 0.396 nan 8.150 nan 0.000 0.491 56 P HA 0.396 nan 4.420 nan 0.000 0.371 56 P C -2.235 175.071 177.300 0.010 0.000 1.257 56 P CA -0.760 62.335 63.100 -0.009 0.000 1.484 56 P CB 1.611 33.320 31.700 0.014 0.000 2.891 57 N N 1.570 120.287 118.700 0.028 0.000 2.623 57 N HA 0.237 4.978 4.740 0.001 0.000 0.256 57 N C -2.075 173.458 175.510 0.039 0.000 1.045 57 N CA -1.148 51.919 53.050 0.028 0.000 0.863 57 N CB 1.481 39.979 38.487 0.018 0.000 1.182 57 N HN 0.237 nan 8.380 nan 0.000 0.523 58 P HA -0.266 nan 4.420 nan 0.000 0.149 58 P C -0.347 176.981 177.300 0.046 0.000 0.839 58 P CA 1.794 64.916 63.100 0.038 0.000 0.551 58 P CB 0.223 31.941 31.700 0.029 0.000 0.392 59 E N -4.585 115.648 120.200 0.055 0.000 2.231 59 E HA 0.572 4.923 4.350 0.001 0.000 0.117 59 E C 1.040 177.700 176.600 0.100 0.000 1.448 59 E CA -0.116 56.324 56.400 0.067 0.000 0.904 59 E CB -0.494 29.236 29.700 0.050 0.000 2.047 59 E HN 0.070 nan 8.360 nan 0.000 0.573 60 G N -0.027 108.843 108.800 0.117 0.000 4.257 60 G HA2 -0.218 3.742 3.960 0.001 0.000 0.270 60 G HA3 -0.218 3.742 3.960 0.001 0.000 0.270 60 G C -1.288 173.795 174.900 0.305 0.000 1.717 60 G CA -0.082 45.151 45.100 0.221 0.000 1.170 60 G HN 0.195 nan 8.290 nan 0.000 0.642 61 W N 4.351 125.649 121.300 -0.002 0.000 2.336 61 W HA 0.628 5.288 4.660 0.000 0.000 0.315 61 W C -1.797 174.740 176.519 0.030 0.000 1.016 61 W CA -1.905 55.444 57.345 0.006 0.000 1.318 61 W CB 0.988 30.430 29.460 -0.030 0.000 1.247 61 W HN 0.372 nan 8.180 nan 0.000 0.414 62 P HA -0.041 nan 4.420 nan 0.000 0.264 62 P C 0.041 177.431 177.300 0.150 0.000 1.179 62 P CA 0.474 63.640 63.100 0.110 0.000 0.763 62 P CB 1.010 32.741 31.700 0.051 0.000 0.806 63 S N 0.970 116.726 115.700 0.093 0.000 2.562 63 S HA 0.368 4.838 4.470 0.001 0.000 0.275 63 S C 0.036 174.610 174.600 -0.044 0.000 1.281 63 S CA -0.551 57.635 58.200 -0.023 0.000 1.045 63 S CB 0.743 63.856 63.200 -0.145 0.000 0.962 63 S HN 0.264 nan 8.310 nan 0.000 0.503 64 V N 3.650 123.490 119.914 -0.124 0.000 2.531 64 V HA 0.375 4.496 4.120 0.001 0.000 0.301 64 V C -1.528 174.469 176.094 -0.163 0.000 1.034 64 V CA -0.668 61.597 62.300 -0.059 0.000 0.865 64 V CB 1.210 33.001 31.823 -0.054 0.000 0.995 64 V HN 0.825 nan 8.190 nan 0.000 0.424 65 Y N 2.648 122.993 120.300 0.075 0.000 2.330 65 Y HA 0.687 5.238 4.550 0.001 0.000 0.336 65 Y C 0.537 176.497 175.900 0.099 0.000 1.036 65 Y CA -0.598 57.554 58.100 0.087 0.000 1.125 65 Y CB 1.828 40.329 38.460 0.068 0.000 1.194 65 Y HN 0.668 nan 8.280 nan 0.000 0.469 66 A N 5.738 128.718 122.820 0.267 0.000 2.322 66 A HA 0.554 4.874 4.320 0.001 0.000 0.327 66 A C -0.754 177.075 177.584 0.408 0.000 1.394 66 A CA -0.698 51.528 52.037 0.315 0.000 0.921 66 A CB -0.397 18.865 19.000 0.437 0.000 1.153 66 A HN 0.816 nan 8.150 nan 0.000 0.523 67 L N 2.667 124.041 121.223 0.251 0.000 2.361 67 L HA 0.367 4.707 4.340 0.001 0.000 0.278 67 L C -0.709 176.281 176.870 0.200 0.000 1.113 67 L CA 0.015 54.983 54.840 0.213 0.000 0.849 67 L CB -0.104 42.009 42.059 0.091 0.000 1.155 67 L HN 0.521 nan 8.230 nan 0.000 0.452 68 F N 3.824 123.765 119.950 -0.015 0.000 2.470 68 F HA 0.722 5.250 4.527 0.001 0.000 0.329 68 F C 0.076 175.860 175.800 -0.028 0.000 1.072 68 F CA -0.638 57.340 58.000 -0.038 0.000 0.989 68 F CB 1.778 40.757 39.000 -0.034 0.000 1.193 68 F HN 0.223 nan 8.300 nan 0.000 0.481 69 L N 1.833 123.100 121.223 0.073 0.000 2.472 69 L HA 0.300 4.640 4.340 0.001 0.000 0.260 69 L C -0.662 176.232 176.870 0.039 0.000 0.963 69 L CA -0.997 53.870 54.840 0.045 0.000 0.829 69 L CB 2.028 44.086 42.059 -0.002 0.000 1.348 69 L HN 0.416 nan 8.230 nan 0.000 0.408 70 Q N 2.163 121.994 119.800 0.051 0.000 2.411 70 Q HA -0.239 4.101 4.340 0.001 0.000 0.305 70 Q C 1.057 177.100 176.000 0.072 0.000 1.273 70 Q CA 1.285 57.117 55.803 0.048 0.000 0.895 70 Q CB -1.266 27.488 28.738 0.027 0.000 1.198 70 Q HN 1.151 nan 8.270 nan 0.000 0.470 71 G N -0.205 108.672 108.800 0.129 0.000 2.168 71 G HA2 -0.359 3.602 3.960 0.001 0.000 0.263 71 G HA3 -0.359 3.602 3.960 0.001 0.000 0.263 71 G C 0.054 175.097 174.900 0.238 0.000 0.977 71 G CA 0.750 45.965 45.100 0.192 0.000 0.659 71 G HN 0.600 nan 8.290 nan 0.000 0.533 72 R N -0.397 120.135 120.500 0.052 0.000 2.837 72 R HA 0.682 5.022 4.340 0.001 0.000 0.271 72 R C -3.320 172.358 176.300 -1.036 0.000 0.993 72 R CA -2.332 53.576 56.100 -0.320 0.000 0.931 72 R CB 1.493 31.675 30.300 -0.196 0.000 1.206 72 R HN 0.077 nan 8.270 nan 0.000 0.474 73 P HA 0.161 nan 4.420 nan 0.000 0.276 73 P C 0.149 176.977 177.300 -0.786 0.000 1.230 73 P CA -0.401 61.688 63.100 -1.685 0.000 0.776 73 P CB 0.924 31.808 31.700 -1.361 0.000 0.888 74 I N 1.689 121.975 120.570 -0.472 0.000 4.032 74 I HA 0.230 4.401 4.170 0.001 0.000 0.313 74 I C 1.102 177.134 176.117 -0.142 0.000 1.272 74 I CA 0.528 61.688 61.300 -0.234 0.000 1.307 74 I CB 0.133 38.046 38.000 -0.144 0.000 1.155 74 I HN 0.516 nan 8.210 nan 0.000 0.431 75 R N 0.142 120.568 120.500 -0.123 0.000 2.664 75 R HA 0.438 4.778 4.340 0.001 0.000 0.260 75 R C -2.375 173.921 176.300 -0.008 0.000 1.062 75 R CA -0.549 55.520 56.100 -0.051 0.000 0.902 75 R CB 1.477 31.763 30.300 -0.023 0.000 1.258 75 R HN -0.136 nan 8.270 nan 0.000 0.465 76 L N 3.981 125.209 121.223 0.009 0.000 2.341 76 L HA 0.541 4.882 4.340 0.001 0.000 0.278 76 L C -1.030 175.873 176.870 0.054 0.000 1.005 76 L CA -0.513 54.354 54.840 0.044 0.000 0.818 76 L CB 1.918 43.987 42.059 0.016 0.000 1.259 76 L HN 0.512 nan 8.230 nan 0.000 0.418 77 L N 4.804 126.092 121.223 0.109 0.000 2.280 77 L HA 0.419 4.759 4.340 0.001 0.000 0.287 77 L C -0.701 176.244 176.870 0.126 0.000 1.023 77 L CA -0.679 54.225 54.840 0.107 0.000 0.819 77 L CB 1.609 43.737 42.059 0.116 0.000 1.212 77 L HN 0.307 nan 8.230 nan 0.000 0.420 78 L N 4.702 125.963 121.223 0.062 0.000 2.261 78 L HA 0.313 4.653 4.340 0.001 0.000 0.289 78 L C -0.044 176.865 176.870 0.065 0.000 1.059 78 L CA -0.576 54.286 54.840 0.038 0.000 0.816 78 L CB 1.326 43.379 42.059 -0.011 0.000 1.191 78 L HN 0.485 nan 8.230 nan 0.000 0.431 79 L N 4.209 125.495 121.223 0.106 0.000 2.485 79 L HA 0.189 4.529 4.340 0.001 0.000 0.275 79 L C 1.204 178.113 176.870 0.065 0.000 1.207 79 L CA 0.859 55.769 54.840 0.117 0.000 0.855 79 L CB 1.309 43.474 42.059 0.178 0.000 1.114 79 L HN 0.733 nan 8.230 nan 0.000 0.485 80 G N 2.819 111.653 108.800 0.057 0.000 2.808 80 G HA2 0.154 4.115 3.960 0.001 0.000 0.210 80 G HA3 0.154 4.115 3.960 0.001 0.000 0.210 80 G C 0.240 175.166 174.900 0.044 0.000 1.177 80 G CA 0.071 45.193 45.100 0.036 0.000 0.853 80 G HN 0.387 nan 8.290 nan 0.000 0.625 81 K N 0.129 120.558 120.400 0.047 0.000 2.533 81 K HA 0.495 4.815 4.320 0.001 0.000 0.272 81 K C -1.438 175.196 176.600 0.058 0.000 0.985 81 K CA -0.386 55.931 56.287 0.050 0.000 0.876 81 K CB 2.728 35.248 32.500 0.033 0.000 1.452 81 K HN 0.288 nan 8.250 nan 0.000 0.439 82 E N 0.536 120.774 120.200 0.064 0.000 2.277 82 E HA 0.589 4.939 4.350 0.001 0.000 0.266 82 E C -1.159 175.468 176.600 0.044 0.000 0.901 82 E CA -1.110 55.329 56.400 0.065 0.000 0.782 82 E CB 2.566 32.330 29.700 0.107 0.000 1.228 82 E HN 0.082 nan 8.360 nan 0.000 0.424 83 V N 1.912 121.846 119.914 0.032 0.000 2.612 83 V HA 0.201 4.321 4.120 0.001 0.000 0.301 83 V C -0.732 175.376 176.094 0.024 0.000 1.059 83 V CA -0.854 61.460 62.300 0.024 0.000 0.886 83 V CB 1.809 33.640 31.823 0.013 0.000 1.007 83 V HN 0.628 nan 8.190 nan 0.000 0.426 84 E N 3.611 123.828 120.200 0.027 0.000 2.301 84 E HA 0.649 5.000 4.350 0.001 0.000 0.275 84 E C -0.940 175.671 176.600 0.019 0.000 1.030 84 E CA -0.161 56.255 56.400 0.027 0.000 0.852 84 E CB 1.656 31.375 29.700 0.031 0.000 1.060 84 E HN 0.490 nan 8.360 nan 0.000 0.401 85 V N 1.804 121.728 119.914 0.017 0.000 2.823 85 V HA 1.018 5.138 4.120 0.001 0.000 0.312 85 V C -0.128 175.975 176.094 0.014 0.000 1.072 85 V CA -0.339 61.968 62.300 0.012 0.000 0.937 85 V CB 0.992 32.819 31.823 0.008 0.000 1.013 85 V HN 0.898 nan 8.190 nan 0.000 0.430 86 A N 0.000 122.827 122.820 0.012 0.000 2.254 86 A HA 0.000 4.320 4.320 0.001 0.000 0.244 86 A CA 0.000 52.045 52.037 0.013 0.000 0.836 86 A CB 0.000 19.009 19.000 0.016 0.000 0.831 86 A HN 0.000 nan 8.150 nan 0.000 0.486