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 3lno_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXSQEAFEN KLYANLEAVI DPELGVDIVN LGLVYDVTAD ENNNAVITXT DATA SEQUENCE XTSIGCPXAG QIVSDVKKVL STNVPEVNEI EVNVVWNPPW SKERXSRXAK DATA SEQUENCE IALGIR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.517 175.510 0.012 0.000 1.280 -1 N CA 0.000 53.052 53.050 0.004 0.000 0.885 -1 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 3 Q N 0.993 120.836 119.800 0.072 0.000 2.124 3 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 3 Q C 1.799 177.874 176.000 0.126 0.000 0.977 3 Q CA 1.970 57.843 55.803 0.117 0.000 0.850 3 Q CB -0.195 28.592 28.738 0.081 0.000 0.901 3 Q HN 0.708 nan 8.270 nan 0.000 0.429 4 E N 0.994 121.238 120.200 0.075 0.000 2.077 4 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 4 E C 1.725 178.362 176.600 0.062 0.000 0.989 4 E CA 1.580 58.010 56.400 0.050 0.000 0.800 4 E CB -0.307 29.407 29.700 0.024 0.000 0.746 4 E HN 0.275 nan 8.360 nan 0.000 0.452 5 A N -0.263 122.608 122.820 0.084 0.000 1.969 5 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 5 A C 2.112 179.787 177.584 0.152 0.000 1.169 5 A CA 1.193 53.286 52.037 0.092 0.000 0.635 5 A CB -0.876 18.174 19.000 0.083 0.000 0.810 5 A HN 0.435 nan 8.150 nan 0.000 0.445 6 F N 1.120 121.079 119.950 0.014 0.000 2.146 6 F HA -0.073 4.454 4.527 0.000 0.000 0.298 6 F C 2.088 177.906 175.800 0.029 0.000 1.096 6 F CA 1.787 59.798 58.000 0.019 0.000 1.275 6 F CB -0.452 38.557 39.000 0.014 0.000 1.008 6 F HN 0.375 nan 8.300 nan 0.000 0.480 7 E N -0.321 119.872 120.200 -0.011 0.000 2.118 7 E HA -0.278 4.072 4.350 -0.000 0.000 0.195 7 E C 1.905 178.467 176.600 -0.062 0.000 0.992 7 E CA 1.410 57.757 56.400 -0.088 0.000 0.804 7 E CB -0.377 29.315 29.700 -0.013 0.000 0.741 7 E HN 0.393 nan 8.360 nan 0.000 0.458 8 N N 1.219 119.907 118.700 -0.020 0.000 2.142 8 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 8 N C 1.631 177.158 175.510 0.028 0.000 1.023 8 N CA 1.325 54.380 53.050 0.007 0.000 0.852 8 N CB 0.038 38.529 38.487 0.007 0.000 0.998 8 N HN -0.013 nan 8.380 nan 0.000 0.424 9 K N 0.252 120.645 120.400 -0.012 0.000 2.057 9 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 9 K C 1.939 178.483 176.600 -0.093 0.000 1.049 9 K CA 1.081 57.353 56.287 -0.024 0.000 0.931 9 K CB -0.192 32.319 32.500 0.018 0.000 0.714 9 K HN 0.224 nan 8.250 nan 0.000 0.440 10 L N -0.033 121.049 121.223 -0.235 0.000 2.046 10 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 10 L C 2.534 179.358 176.870 -0.078 0.000 1.077 10 L CA 1.486 56.185 54.840 -0.236 0.000 0.747 10 L CB -0.591 41.245 42.059 -0.372 0.000 0.896 10 L HN 0.286 nan 8.230 nan 0.000 0.432 11 Y N 0.577 120.798 120.300 -0.131 0.000 2.200 11 Y HA -0.244 4.306 4.550 -0.000 0.000 0.290 11 Y C 2.499 178.364 175.900 -0.057 0.000 1.137 11 Y CA 1.311 59.364 58.100 -0.079 0.000 1.163 11 Y CB -0.157 38.270 38.460 -0.055 0.000 0.988 11 Y HN 0.103 nan 8.280 nan 0.000 0.518 12 A N 0.392 123.264 122.820 0.088 0.000 1.933 12 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 12 A C 2.039 179.585 177.584 -0.063 0.000 1.175 12 A CA 1.823 53.873 52.037 0.020 0.000 0.628 12 A CB -0.758 18.275 19.000 0.054 0.000 0.814 12 A HN 0.631 nan 8.150 nan 0.000 0.444 13 N N -0.121 118.537 118.700 -0.069 0.000 2.459 13 N HA -0.006 4.734 4.740 -0.000 0.000 0.181 13 N C 1.352 176.797 175.510 -0.109 0.000 1.046 13 N CA 0.682 53.687 53.050 -0.075 0.000 0.904 13 N CB -0.156 38.294 38.487 -0.062 0.000 0.964 13 N HN 0.487 nan 8.380 nan 0.000 0.444 14 L N 1.101 122.223 121.223 -0.169 0.000 2.549 14 L HA -0.051 4.289 4.340 -0.000 0.000 0.229 14 L C 1.643 178.397 176.870 -0.193 0.000 1.158 14 L CA 0.612 55.331 54.840 -0.200 0.000 0.842 14 L CB -0.208 41.678 42.059 -0.287 0.000 0.952 14 L HN 0.093 nan 8.230 nan 0.000 0.452 15 E N 0.445 120.541 120.200 -0.172 0.000 2.409 15 E HA -0.132 4.218 4.350 -0.000 0.000 0.198 15 E C 1.899 178.448 176.600 -0.086 0.000 1.024 15 E CA 0.745 57.071 56.400 -0.123 0.000 0.861 15 E CB 0.047 29.695 29.700 -0.087 0.000 0.788 15 E HN 0.486 nan 8.360 nan 0.000 0.521 16 A N 0.767 123.538 122.820 -0.081 0.000 2.251 16 A HA 0.105 4.425 4.320 -0.000 0.000 0.209 16 A C 0.682 178.228 177.584 -0.064 0.000 1.187 16 A CA -0.025 51.976 52.037 -0.060 0.000 0.823 16 A CB 0.469 19.439 19.000 -0.049 0.000 0.846 16 A HN -0.012 nan 8.150 nan 0.000 0.486 17 V N 2.935 122.800 119.914 -0.082 0.000 2.350 17 V HA 0.280 4.400 4.120 -0.000 0.000 0.276 17 V C -0.509 175.536 176.094 -0.082 0.000 1.028 17 V CA -0.570 61.681 62.300 -0.082 0.000 0.860 17 V CB 0.998 32.762 31.823 -0.098 0.000 0.990 17 V HN 0.283 nan 8.190 nan 0.000 0.453 18 I N 3.356 123.886 120.570 -0.068 0.000 2.385 18 I HA 0.339 4.509 4.170 -0.000 0.000 0.294 18 I C 0.225 176.299 176.117 -0.072 0.000 0.988 18 I CA -0.655 60.607 61.300 -0.063 0.000 1.265 18 I CB 1.441 39.413 38.000 -0.047 0.000 1.388 18 I HN 0.540 nan 8.210 nan 0.000 0.480 19 D N 8.366 128.717 120.400 -0.081 0.000 2.344 19 D HA 0.178 4.818 4.640 -0.000 0.000 0.253 19 D C -1.759 174.501 176.300 -0.066 0.000 1.255 19 D CA -1.892 52.054 54.000 -0.090 0.000 0.894 19 D CB 1.586 42.312 40.800 -0.124 0.000 1.067 19 D HN 0.182 nan 8.370 nan 0.000 0.492 20 P HA -0.115 nan 4.420 nan 0.000 0.216 20 P C 0.774 178.053 177.300 -0.035 0.000 1.150 20 P CA 1.097 64.172 63.100 -0.040 0.000 0.837 20 P CB 0.310 31.988 31.700 -0.036 0.000 0.786 21 E N -0.840 119.335 120.200 -0.042 0.000 2.150 21 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 21 E C 1.693 178.277 176.600 -0.027 0.000 0.985 21 E CA 0.811 57.191 56.400 -0.033 0.000 0.814 21 E CB -0.400 29.277 29.700 -0.038 0.000 0.752 21 E HN 0.271 nan 8.360 nan 0.000 0.466 22 L N -1.100 120.102 121.223 -0.036 0.000 2.590 22 L HA 0.242 4.582 4.340 -0.000 0.000 0.227 22 L C 1.212 178.074 176.870 -0.013 0.000 1.099 22 L CA 0.172 55.001 54.840 -0.020 0.000 0.872 22 L CB 0.422 42.467 42.059 -0.024 0.000 1.088 22 L HN 0.261 nan 8.230 nan 0.000 0.479 23 G N 1.200 109.987 108.800 -0.022 0.000 2.198 23 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.260 23 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.260 23 G C -0.105 174.785 174.900 -0.016 0.000 1.025 23 G CA 0.371 45.460 45.100 -0.018 0.000 0.769 23 G HN 0.156 nan 8.290 nan 0.000 0.507 24 V N 0.432 120.332 119.914 -0.022 0.000 2.789 24 V HA 0.540 4.660 4.120 -0.000 0.000 0.311 24 V C 0.209 176.280 176.094 -0.037 0.000 1.073 24 V CA -0.438 61.852 62.300 -0.017 0.000 0.921 24 V CB 2.126 33.953 31.823 0.006 0.000 1.009 24 V HN 0.568 nan 8.190 nan 0.000 0.426 25 D N 2.536 122.912 120.400 -0.038 0.000 2.357 25 D HA 0.170 4.810 4.640 -0.000 0.000 0.242 25 D C 1.299 177.554 176.300 -0.075 0.000 1.153 25 D CA -0.242 53.720 54.000 -0.064 0.000 0.918 25 D CB 0.836 41.595 40.800 -0.069 0.000 1.181 25 D HN 0.573 nan 8.370 nan 0.000 0.435 26 I N -1.099 119.405 120.570 -0.109 0.000 2.493 26 I HA -0.162 4.008 4.170 -0.000 0.000 0.254 26 I C 1.401 177.455 176.117 -0.105 0.000 1.160 26 I CA 0.389 61.615 61.300 -0.124 0.000 1.445 26 I CB -0.284 37.623 38.000 -0.154 0.000 1.086 26 I HN 0.268 nan 8.210 nan 0.000 0.433 27 V N 2.582 122.405 119.914 -0.152 0.000 2.244 27 V HA -0.279 3.841 4.120 -0.000 0.000 0.244 27 V C 2.226 178.318 176.094 -0.003 0.000 1.042 27 V CA 2.721 64.918 62.300 -0.172 0.000 1.006 27 V CB -1.153 30.455 31.823 -0.359 0.000 0.641 27 V HN 0.478 nan 8.190 nan 0.000 0.446 28 N N -0.161 118.540 118.700 0.000 0.000 2.289 28 N HA -0.079 4.661 4.740 -0.000 0.000 0.184 28 N C 1.639 177.210 175.510 0.102 0.000 1.016 28 N CA 0.830 53.913 53.050 0.054 0.000 0.872 28 N CB -0.193 38.314 38.487 0.034 0.000 0.973 28 N HN 0.380 nan 8.380 nan 0.000 0.433 29 L N -0.792 120.487 121.223 0.094 0.000 2.376 29 L HA 0.027 4.367 4.340 -0.000 0.000 0.219 29 L C 1.226 178.327 176.870 0.385 0.000 1.133 29 L CA 0.569 55.525 54.840 0.193 0.000 0.816 29 L CB -0.342 41.740 42.059 0.040 0.000 0.933 29 L HN 0.355 nan 8.230 nan 0.000 0.449 30 G N -0.461 108.507 108.800 0.280 0.000 2.136 30 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.242 30 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.242 30 G C 0.717 175.861 174.900 0.408 0.000 0.989 30 G CA 0.253 45.573 45.100 0.367 0.000 0.682 30 G HN 0.309 nan 8.290 nan 0.000 0.522 31 L N -0.366 120.948 121.223 0.152 0.000 2.341 31 L HA 0.145 4.485 4.340 -0.000 0.000 0.214 31 L C 1.182 177.943 176.870 -0.182 0.000 1.115 31 L CA 0.464 55.254 54.840 -0.083 0.000 0.820 31 L CB 0.046 41.950 42.059 -0.260 0.000 0.944 31 L HN 0.174 nan 8.230 nan 0.000 0.452 32 V N 0.024 119.941 119.914 0.004 0.000 2.368 32 V HA 0.038 4.158 4.120 -0.000 0.000 0.266 32 V C 0.657 176.932 176.094 0.301 0.000 1.045 32 V CA -0.294 62.037 62.300 0.051 0.000 0.899 32 V CB 0.495 32.355 31.823 0.063 0.000 1.006 32 V HN 0.136 nan 8.190 nan 0.000 0.470 33 Y N 1.544 121.887 120.300 0.070 0.000 2.397 33 Y HA 0.265 4.815 4.550 -0.000 0.000 0.292 33 Y C 0.963 176.888 175.900 0.041 0.000 1.115 33 Y CA -0.035 58.098 58.100 0.055 0.000 1.208 33 Y CB 0.272 38.744 38.460 0.020 0.000 1.046 33 Y HN 0.675 nan 8.280 nan 0.000 0.552 34 D N -1.462 119.061 120.400 0.205 0.000 2.836 34 D HA 0.433 5.073 4.640 -0.000 0.000 0.215 34 D C -1.743 174.610 176.300 0.089 0.000 1.255 34 D CA -0.181 53.886 54.000 0.112 0.000 0.822 34 D CB 2.004 42.855 40.800 0.084 0.000 1.656 34 D HN -0.284 nan 8.370 nan 0.000 0.511 35 V N 2.604 122.558 119.914 0.066 0.000 2.483 35 V HA 0.737 4.857 4.120 -0.000 0.000 0.297 35 V C -0.029 176.076 176.094 0.019 0.000 1.027 35 V CA -0.551 61.776 62.300 0.045 0.000 0.855 35 V CB 1.635 33.500 31.823 0.070 0.000 0.995 35 V HN 0.756 nan 8.190 nan 0.000 0.424 36 T N 1.667 116.232 114.554 0.020 0.000 2.900 36 T HA 0.918 5.268 4.350 -0.000 0.000 0.295 36 T C -0.594 174.136 174.700 0.049 0.000 1.044 36 T CA -0.570 61.548 62.100 0.029 0.000 0.995 36 T CB 2.182 71.067 68.868 0.029 0.000 1.072 36 T HN 1.140 nan 8.240 nan 0.000 0.473 37 A N 2.475 125.346 122.820 0.085 0.000 2.393 37 A HA 0.754 5.074 4.320 -0.000 0.000 0.306 37 A C -0.412 177.247 177.584 0.126 0.000 1.050 37 A CA -0.865 51.264 52.037 0.154 0.000 0.724 37 A CB 1.310 20.507 19.000 0.330 0.000 1.248 37 A HN 1.027 nan 8.150 nan 0.000 0.424 38 D N 0.417 120.879 120.400 0.103 0.000 2.511 38 D HA 0.170 4.810 4.640 -0.000 0.000 0.276 38 D C 0.922 177.248 176.300 0.044 0.000 1.220 38 D CA 0.117 54.154 54.000 0.061 0.000 1.077 38 D CB 0.191 41.016 40.800 0.041 0.000 1.126 38 D HN 0.659 nan 8.370 nan 0.000 0.583 39 E N -1.006 119.204 120.200 0.017 0.000 2.338 39 E HA -0.157 4.193 4.350 -0.000 0.000 0.197 39 E C 0.385 176.966 176.600 -0.031 0.000 1.007 39 E CA 0.701 57.097 56.400 -0.007 0.000 0.849 39 E CB -0.353 29.342 29.700 -0.007 0.000 0.774 39 E HN 0.259 nan 8.360 nan 0.000 0.506 40 N N 0.825 119.514 118.700 -0.018 0.000 2.251 40 N HA 0.046 4.786 4.740 -0.000 0.000 0.217 40 N C -0.482 175.005 175.510 -0.038 0.000 1.124 40 N CA 0.086 53.117 53.050 -0.033 0.000 0.843 40 N CB 0.541 39.020 38.487 -0.013 0.000 1.024 40 N HN 0.113 nan 8.380 nan 0.000 0.501 41 N N 0.612 119.290 118.700 -0.037 0.000 2.800 41 N HA -0.159 4.581 4.740 -0.000 0.000 0.250 41 N C -0.977 174.638 175.510 0.176 0.000 1.078 41 N CA 0.549 53.604 53.050 0.008 0.000 0.804 41 N CB -1.583 36.746 38.487 -0.263 0.000 1.135 41 N HN 0.324 nan 8.380 nan 0.000 0.565 42 N N 0.774 119.542 118.700 0.113 0.000 2.470 42 N HA 0.434 5.174 4.740 -0.000 0.000 0.268 42 N C 0.145 175.726 175.510 0.119 0.000 1.136 42 N CA 0.372 53.482 53.050 0.101 0.000 0.961 42 N CB 1.059 39.580 38.487 0.057 0.000 1.067 42 N HN 0.348 nan 8.380 nan 0.000 0.468 43 A N 1.995 124.876 122.820 0.101 0.000 2.350 43 A HA 0.624 4.944 4.320 -0.000 0.000 0.324 43 A C -0.513 177.089 177.584 0.030 0.000 1.118 43 A CA -0.645 51.433 52.037 0.067 0.000 0.783 43 A CB 1.069 20.090 19.000 0.035 0.000 1.236 43 A HN 0.369 nan 8.150 nan 0.000 0.457 44 V N 3.417 123.344 119.914 0.020 0.000 2.376 44 V HA 0.340 4.460 4.120 -0.000 0.000 0.287 44 V C -0.864 175.230 176.094 0.000 0.000 1.015 44 V CA -0.133 62.172 62.300 0.008 0.000 0.834 44 V CB 0.960 32.791 31.823 0.013 0.000 1.001 44 V HN 0.705 nan 8.190 nan 0.000 0.428 45 I N 4.599 125.160 120.570 -0.015 0.000 2.321 45 I HA 0.488 4.658 4.170 -0.000 0.000 0.291 45 I C 0.750 176.845 176.117 -0.037 0.000 0.998 45 I CA 0.685 61.972 61.300 -0.021 0.000 1.227 45 I CB 1.722 39.695 38.000 -0.044 0.000 1.368 45 I HN 0.584 nan 8.210 nan 0.000 0.466 51 S N 0.298 116.064 115.700 0.110 0.000 2.543 51 S HA 0.645 5.115 4.470 -0.000 0.000 0.274 51 S C 0.533 175.165 174.600 0.052 0.000 1.149 51 S CA -0.898 57.373 58.200 0.120 0.000 0.866 51 S CB 0.863 64.096 63.200 0.054 0.000 1.111 51 S HN 0.029 nan 8.310 nan 0.000 0.457 52 I N 1.724 122.184 120.570 -0.183 0.000 2.248 52 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 52 I C 2.496 178.433 176.117 -0.299 0.000 1.107 52 I CA 2.278 63.203 61.300 -0.626 0.000 1.373 52 I CB -1.607 35.992 38.000 -0.668 0.000 1.055 52 I HN 0.992 nan 8.210 nan 0.000 0.418 53 G N 0.174 108.887 108.800 -0.146 0.000 2.432 53 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.219 53 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.219 53 G C 1.035 175.913 174.900 -0.037 0.000 1.135 53 G CA 0.239 45.289 45.100 -0.082 0.000 0.767 53 G HN 0.484 nan 8.290 nan 0.000 0.550 54 C N 2.873 122.169 119.300 -0.007 0.000 1.849 54 C HA 0.152 4.612 4.460 -0.000 0.000 0.424 54 C C -0.922 174.074 174.990 0.010 0.000 1.528 54 C CA -1.619 57.404 59.018 0.007 0.000 1.490 54 C CB -0.517 27.238 27.740 0.025 0.000 2.760 54 C HN 0.319 nan 8.230 nan 0.000 0.603 58 G N 0.072 108.870 108.800 -0.003 0.000 2.418 58 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 58 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 58 G C 1.428 176.316 174.900 -0.020 0.000 1.158 58 G CA 1.549 46.644 45.100 -0.008 0.000 0.771 58 G HN 0.595 nan 8.290 nan 0.000 0.545 59 Q N -0.239 119.547 119.800 -0.023 0.000 2.119 59 Q HA -0.005 4.335 4.340 -0.000 0.000 0.201 59 Q C 2.531 178.507 176.000 -0.041 0.000 0.972 59 Q CA 0.799 56.584 55.803 -0.029 0.000 0.847 59 Q CB -0.167 28.554 28.738 -0.028 0.000 0.903 59 Q HN 0.571 nan 8.270 nan 0.000 0.433 60 I N -0.219 120.320 120.570 -0.050 0.000 2.202 60 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 60 I C 2.222 178.298 176.117 -0.069 0.000 1.091 60 I CA 0.754 62.013 61.300 -0.068 0.000 1.368 60 I CB -0.205 37.741 38.000 -0.089 0.000 1.058 60 I HN 0.082 nan 8.210 nan 0.000 0.410 61 V N 1.070 120.946 119.914 -0.063 0.000 2.287 61 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 61 V C 2.639 178.705 176.094 -0.047 0.000 1.053 61 V CA 2.386 64.651 62.300 -0.060 0.000 1.027 61 V CB -0.858 30.935 31.823 -0.051 0.000 0.646 61 V HN 0.593 nan 8.190 nan 0.000 0.447 62 S N -0.289 115.389 115.700 -0.037 0.000 2.399 62 S HA -0.257 4.213 4.470 -0.000 0.000 0.231 62 S C 1.638 176.218 174.600 -0.034 0.000 1.022 62 S CA 1.717 59.899 58.200 -0.030 0.000 0.983 62 S CB -0.593 62.594 63.200 -0.023 0.000 0.803 62 S HN 0.593 nan 8.310 nan 0.000 0.480 63 D N 1.269 121.644 120.400 -0.041 0.000 2.144 63 D HA -0.031 4.609 4.640 -0.000 0.000 0.199 63 D C 1.890 178.160 176.300 -0.050 0.000 0.984 63 D CA 0.904 54.877 54.000 -0.044 0.000 0.834 63 D CB -0.294 40.476 40.800 -0.050 0.000 0.955 63 D HN 0.250 nan 8.370 nan 0.000 0.465 64 V N 0.692 120.570 119.914 -0.059 0.000 2.287 64 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 64 V C 2.199 178.263 176.094 -0.050 0.000 1.053 64 V CA 1.741 64.002 62.300 -0.065 0.000 1.027 64 V CB -0.337 31.441 31.823 -0.075 0.000 0.646 64 V HN 0.235 nan 8.190 nan 0.000 0.447 65 K N -0.027 120.350 120.400 -0.039 0.000 2.057 65 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 65 K C 2.265 178.853 176.600 -0.021 0.000 1.049 65 K CA 1.639 57.910 56.287 -0.026 0.000 0.931 65 K CB -0.237 32.251 32.500 -0.020 0.000 0.714 65 K HN 0.373 nan 8.250 nan 0.000 0.440 66 K N 1.198 121.584 120.400 -0.023 0.000 2.026 66 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 66 K C 2.018 178.606 176.600 -0.020 0.000 1.048 66 K CA 1.134 57.410 56.287 -0.019 0.000 0.929 66 K CB -0.007 32.481 32.500 -0.020 0.000 0.713 66 K HN -0.093 nan 8.250 nan 0.000 0.439 67 V N 1.543 121.439 119.914 -0.030 0.000 2.307 67 V HA -0.237 3.883 4.120 -0.000 0.000 0.245 67 V C 2.280 178.357 176.094 -0.029 0.000 1.045 67 V CA 1.637 63.917 62.300 -0.033 0.000 1.024 67 V CB -0.294 31.500 31.823 -0.047 0.000 0.651 67 V HN 0.337 nan 8.190 nan 0.000 0.449 68 L N 0.487 121.690 121.223 -0.034 0.000 2.056 68 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 68 L C 2.722 179.592 176.870 -0.001 0.000 1.078 68 L CA 1.802 56.624 54.840 -0.029 0.000 0.749 68 L CB -0.789 41.244 42.059 -0.044 0.000 0.901 68 L HN 0.546 nan 8.230 nan 0.000 0.433 69 S N -1.541 114.161 115.700 0.003 0.000 2.383 69 S HA -0.147 4.323 4.470 -0.000 0.000 0.227 69 S C 1.896 176.505 174.600 0.016 0.000 1.026 69 S CA 1.537 59.747 58.200 0.017 0.000 0.981 69 S CB -0.643 62.563 63.200 0.011 0.000 0.818 69 S HN 0.342 nan 8.310 nan 0.000 0.472 70 T N 2.588 117.146 114.554 0.006 0.000 2.809 70 T HA 0.091 4.441 4.350 -0.000 0.000 0.260 70 T C 1.567 176.273 174.700 0.009 0.000 1.039 70 T CA 1.311 63.414 62.100 0.005 0.000 1.141 70 T CB -0.399 68.467 68.868 -0.002 0.000 0.869 70 T HN 0.414 nan 8.240 nan 0.000 0.437 71 N N 0.693 119.396 118.700 0.005 0.000 2.415 71 N HA 0.065 4.805 4.740 -0.000 0.000 0.176 71 N C 0.112 175.636 175.510 0.023 0.000 1.042 71 N CA 0.307 53.361 53.050 0.007 0.000 0.902 71 N CB 0.424 38.906 38.487 -0.007 0.000 0.986 71 N HN 0.191 nan 8.380 nan 0.000 0.447 72 V N 2.735 122.670 119.914 0.035 0.000 2.361 72 V HA 0.207 4.327 4.120 -0.000 0.000 0.252 72 V C -1.731 174.427 176.094 0.108 0.000 0.986 72 V CA -1.005 61.343 62.300 0.080 0.000 1.033 72 V CB 1.650 33.512 31.823 0.065 0.000 1.282 72 V HN -0.012 nan 8.190 nan 0.000 0.514 73 P HA -0.186 nan 4.420 nan 0.000 0.221 73 P C 1.237 178.579 177.300 0.071 0.000 1.145 73 P CA 1.248 64.384 63.100 0.060 0.000 0.795 73 P CB 0.412 32.135 31.700 0.038 0.000 0.775 74 E N 0.173 120.429 120.200 0.094 0.000 2.511 74 E HA -0.013 4.337 4.350 -0.000 0.000 0.196 74 E C 0.660 177.316 176.600 0.093 0.000 1.066 74 E CA -0.053 56.376 56.400 0.048 0.000 0.871 74 E CB -0.853 28.835 29.700 -0.021 0.000 0.863 74 E HN 0.071 nan 8.360 nan 0.000 0.520 75 V N 1.944 122.013 119.914 0.258 0.000 2.715 75 V HA -0.004 4.116 4.120 -0.000 0.000 0.299 75 V C 0.599 176.779 176.094 0.143 0.000 1.054 75 V CA -0.189 62.311 62.300 0.334 0.000 1.077 75 V CB 1.000 32.996 31.823 0.288 0.000 0.972 75 V HN 0.195 nan 8.190 nan 0.000 0.484 76 N N 3.126 121.898 118.700 0.121 0.000 2.107 76 N HA 0.144 4.884 4.740 -0.000 0.000 0.230 76 N C 0.154 175.700 175.510 0.060 0.000 1.139 76 N CA -0.169 52.919 53.050 0.064 0.000 1.110 76 N CB -0.269 38.239 38.487 0.036 0.000 1.474 76 N HN 0.814 nan 8.380 nan 0.000 0.525 77 E N 0.901 121.133 120.200 0.053 0.000 2.392 77 E HA 0.160 4.510 4.350 -0.000 0.000 0.264 77 E C -0.686 175.941 176.600 0.044 0.000 1.024 77 E CA 0.118 56.542 56.400 0.040 0.000 0.903 77 E CB 0.359 30.079 29.700 0.032 0.000 0.963 77 E HN 0.239 nan 8.360 nan 0.000 0.432 78 I N 4.247 124.832 120.570 0.026 0.000 2.411 78 I HA 0.230 4.400 4.170 -0.000 0.000 0.284 78 I C -0.300 175.819 176.117 0.002 0.000 1.012 78 I CA -0.371 60.937 61.300 0.014 0.000 1.119 78 I CB 1.492 39.494 38.000 0.004 0.000 1.261 78 I HN 0.400 nan 8.210 nan 0.000 0.448 79 E N 5.342 125.542 120.200 0.000 0.000 2.166 79 E HA 0.532 4.881 4.350 -0.000 0.000 0.275 79 E C -1.160 175.427 176.600 -0.022 0.000 0.941 79 E CA -0.739 55.656 56.400 -0.008 0.000 0.784 79 E CB 3.061 32.760 29.700 -0.002 0.000 1.115 79 E HN 0.257 nan 8.360 nan 0.000 0.399 80 V N 4.098 123.992 119.914 -0.033 0.000 2.350 80 V HA 0.240 4.360 4.120 -0.000 0.000 0.285 80 V C -0.484 175.572 176.094 -0.064 0.000 1.014 80 V CA -0.996 61.271 62.300 -0.055 0.000 0.831 80 V CB 1.190 32.974 31.823 -0.066 0.000 1.000 80 V HN 0.559 nan 8.190 nan 0.000 0.433 81 N N 3.602 122.258 118.700 -0.074 0.000 2.437 81 N HA 0.414 5.154 4.740 -0.000 0.000 0.259 81 N C -0.561 174.853 175.510 -0.160 0.000 0.983 81 N CA -0.272 52.725 53.050 -0.087 0.000 0.937 81 N CB 2.210 40.663 38.487 -0.056 0.000 1.122 81 N HN 0.390 nan 8.380 nan 0.000 0.499 82 V N 3.015 122.807 119.914 -0.203 0.000 2.385 82 V HA 0.305 4.425 4.120 -0.000 0.000 0.269 82 V C 0.662 176.427 176.094 -0.547 0.000 1.043 82 V CA -0.615 61.452 62.300 -0.388 0.000 0.906 82 V CB 0.939 32.555 31.823 -0.344 0.000 0.995 82 V HN 0.421 nan 8.190 nan 0.000 0.467 83 V N 1.953 121.468 119.914 -0.666 0.000 3.103 83 V HA 0.648 4.768 4.120 -0.000 0.000 0.318 83 V C -0.447 175.132 176.094 -0.857 0.000 1.114 83 V CA -0.778 61.182 62.300 -0.566 0.000 1.020 83 V CB 2.215 33.945 31.823 -0.155 0.000 1.085 83 V HN 0.822 nan 8.190 nan 0.000 0.446 84 W N -0.579 120.770 121.300 0.083 0.000 2.534 84 W HA 0.496 5.155 4.660 -0.000 0.000 0.339 84 W C 0.490 177.091 176.519 0.138 0.000 0.961 84 W CA -0.198 57.204 57.345 0.096 0.000 1.545 84 W CB 0.642 30.139 29.460 0.062 0.000 1.104 84 W HN 0.531 nan 8.180 nan 0.000 0.538 85 N N 1.727 120.590 118.700 0.271 0.000 2.371 85 N HA 0.247 4.987 4.740 -0.000 0.000 0.291 85 N C -2.566 173.056 175.510 0.187 0.000 1.053 85 N CA -1.034 52.145 53.050 0.216 0.000 0.870 85 N CB 2.495 41.078 38.487 0.159 0.000 1.503 85 N HN -0.286 nan 8.380 nan 0.000 0.485 86 P HA 0.354 nan 4.420 nan 0.000 0.272 86 P C -2.813 174.637 177.300 0.251 0.000 1.230 86 P CA -0.925 62.241 63.100 0.110 0.000 0.788 86 P CB -0.080 31.604 31.700 -0.026 0.000 0.949 87 P HA 0.122 nan 4.420 nan 0.000 0.279 87 P C -0.481 177.025 177.300 0.343 0.000 1.239 87 P CA -0.418 62.866 63.100 0.307 0.000 0.789 87 P CB 0.407 32.238 31.700 0.218 0.000 0.933 88 W N 3.389 124.833 121.300 0.239 0.000 2.148 88 W HA 0.327 4.987 4.660 0.000 0.000 0.347 88 W C 0.020 176.618 176.519 0.131 0.000 1.288 88 W CA 1.310 58.774 57.345 0.199 0.000 1.252 88 W CB 0.509 30.059 29.460 0.150 0.000 1.156 88 W HN 0.542 nan 8.180 nan 0.000 0.580 89 S N 2.888 118.011 115.700 -0.961 0.000 2.588 89 S HA 0.256 4.726 4.470 -0.000 0.000 0.269 89 S C 0.286 173.823 174.600 -1.772 0.000 1.157 89 S CA -0.469 57.072 58.200 -1.098 0.000 0.824 89 S CB 1.532 64.471 63.200 -0.436 0.000 1.126 89 S HN 0.697 nan 8.310 nan 0.000 0.464 90 K N 0.578 120.273 120.400 -1.175 0.000 2.280 90 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 90 K C 1.156 177.547 176.600 -0.348 0.000 1.047 90 K CA 1.570 57.477 56.287 -0.634 0.000 0.942 90 K CB -0.384 31.987 32.500 -0.215 0.000 0.739 90 K HN 0.705 nan 8.250 nan 0.000 0.457 91 E N 0.914 120.915 120.200 -0.332 0.000 2.265 91 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 91 E C 0.616 177.121 176.600 -0.158 0.000 0.996 91 E CA 0.574 56.860 56.400 -0.190 0.000 0.832 91 E CB 0.109 29.714 29.700 -0.159 0.000 0.756 91 E HN 0.331 nan 8.360 nan 0.000 0.491 98 K N 0.481 120.911 120.400 0.049 0.000 2.097 98 K HA 0.092 4.412 4.320 -0.000 0.000 0.206 98 K C 1.621 178.239 176.600 0.031 0.000 1.049 98 K CA 1.740 58.051 56.287 0.039 0.000 0.933 98 K CB -0.217 32.300 32.500 0.027 0.000 0.717 98 K HN 0.595 nan 8.250 nan 0.000 0.442 99 I N 0.740 121.326 120.570 0.027 0.000 2.233 99 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 99 I C 2.449 178.580 176.117 0.023 0.000 1.093 99 I CA 0.996 62.309 61.300 0.022 0.000 1.380 99 I CB -0.265 37.746 38.000 0.019 0.000 1.067 99 I HN 0.137 nan 8.210 nan 0.000 0.413 100 A N 0.681 123.516 122.820 0.026 0.000 1.902 100 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 100 A C 2.222 179.822 177.584 0.027 0.000 1.181 100 A CA 1.432 53.483 52.037 0.024 0.000 0.623 100 A CB -0.836 18.179 19.000 0.024 0.000 0.818 100 A HN 0.407 nan 8.150 nan 0.000 0.443 101 L N -0.747 120.497 121.223 0.035 0.000 2.395 101 L HA 0.001 4.341 4.340 -0.000 0.000 0.218 101 L C 2.553 179.443 176.870 0.033 0.000 1.130 101 L CA 0.532 55.396 54.840 0.039 0.000 0.826 101 L CB -0.380 41.715 42.059 0.058 0.000 0.941 101 L HN 0.482 nan 8.230 nan 0.000 0.451 102 G N -0.125 108.691 108.800 0.028 0.000 2.484 102 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.218 102 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.218 102 G C 1.447 176.358 174.900 0.018 0.000 1.130 102 G CA 0.458 45.571 45.100 0.022 0.000 0.784 102 G HN 0.284 nan 8.290 nan 0.000 0.543 103 I N -0.767 119.814 120.570 0.018 0.000 3.445 103 I HA 0.255 4.425 4.170 -0.000 0.000 0.288 103 I C 1.578 177.704 176.117 0.014 0.000 1.198 103 I CA -0.012 61.297 61.300 0.015 0.000 1.417 103 I CB 0.348 38.356 38.000 0.013 0.000 1.205 103 I HN -0.072 nan 8.210 nan 0.000 0.448 104 R N 0.000 120.510 120.500 0.017 0.000 2.786 104 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 104 R CA 0.000 56.109 56.100 0.015 0.000 0.921 104 R CB 0.000 30.309 30.300 0.015 0.000 0.687 104 R HN 0.000 nan 8.270 nan 0.000 0.535