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 1ew4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNDSEFHRLA DQLWLTIEER LDDWDGDSDI DCEINGGVLT ITFENGSKII DATA SEQUENCE INRQEPLHQV WLATKQGGYH FDLKGDEWIC DRSGETFWDL LEQAATQQAG DATA SEQUENCE ETVSFR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.139 176.300 -0.269 0.000 1.140 1 M CA 0.000 55.221 55.300 -0.132 0.000 0.988 1 M CB 0.000 32.499 32.600 -0.168 0.000 1.302 2 N N 2.112 120.676 118.700 -0.226 0.000 2.424 2 N HA 0.122 4.858 4.740 -0.006 0.000 0.257 2 N C -0.338 174.952 175.510 -0.367 0.000 1.250 2 N CA -0.681 52.255 53.050 -0.190 0.000 0.946 2 N CB 0.716 39.148 38.487 -0.091 0.000 1.175 2 N HN 0.571 nan 8.380 nan 0.000 0.477 3 D N 0.238 120.531 120.400 -0.178 0.000 2.097 3 D HA -0.157 4.480 4.640 -0.006 0.000 0.195 3 D C 2.030 178.133 176.300 -0.329 0.000 0.989 3 D CA 1.459 55.351 54.000 -0.180 0.000 0.827 3 D CB -0.432 40.374 40.800 0.009 0.000 0.966 3 D HN 0.530 nan 8.370 nan 0.000 0.456 4 S N 0.632 116.273 115.700 -0.098 0.000 2.368 4 S HA -0.218 4.248 4.470 -0.006 0.000 0.225 4 S C 1.969 176.549 174.600 -0.034 0.000 1.030 4 S CA 1.404 59.614 58.200 0.017 0.000 0.999 4 S CB -0.319 62.909 63.200 0.047 0.000 0.844 4 S HN 0.095 nan 8.310 nan 0.000 0.459 5 E N 1.091 121.243 120.200 -0.080 0.000 2.110 5 E HA -0.098 4.248 4.350 -0.006 0.000 0.193 5 E C 1.624 178.191 176.600 -0.055 0.000 0.988 5 E CA 1.085 57.444 56.400 -0.068 0.000 0.804 5 E CB -0.660 28.986 29.700 -0.089 0.000 0.745 5 E HN 0.577 nan 8.360 nan 0.000 0.458 6 F N 0.689 120.483 119.950 -0.260 0.000 2.146 6 F HA -0.181 4.345 4.527 -0.002 0.000 0.298 6 F C 2.106 177.869 175.800 -0.061 0.000 1.096 6 F CA 1.887 59.791 58.000 -0.161 0.000 1.275 6 F CB -0.387 38.469 39.000 -0.240 0.000 1.008 6 F HN 0.165 nan 8.300 nan 0.000 0.480 7 H N 0.191 119.219 119.070 -0.071 0.000 2.352 7 H HA -0.140 4.412 4.556 -0.007 0.000 0.299 7 H C 2.481 177.688 175.328 -0.201 0.000 1.097 7 H CA 1.727 57.663 56.048 -0.186 0.000 1.311 7 H CB -0.765 28.962 29.762 -0.057 0.000 1.377 7 H HN 0.300 nan 8.280 nan 0.000 0.504 8 R N 0.937 121.441 120.500 0.006 0.000 2.080 8 R HA -0.113 4.223 4.340 -0.006 0.000 0.236 8 R C 2.400 178.685 176.300 -0.024 0.000 1.137 8 R CA 1.407 57.501 56.100 -0.010 0.000 0.943 8 R CB -0.319 29.980 30.300 -0.001 0.000 0.846 8 R HN 0.229 nan 8.270 nan 0.000 0.431 9 L N 0.280 121.488 121.223 -0.025 0.000 2.056 9 L HA -0.088 4.248 4.340 -0.006 0.000 0.207 9 L C 2.815 179.764 176.870 0.132 0.000 1.078 9 L CA 1.276 56.171 54.840 0.091 0.000 0.749 9 L CB -0.579 41.545 42.059 0.109 0.000 0.901 9 L HN 0.334 nan 8.230 nan 0.000 0.433 10 A N -0.173 122.539 122.820 -0.181 0.000 1.930 10 A HA -0.212 4.104 4.320 -0.006 0.000 0.217 10 A C 1.895 179.328 177.584 -0.253 0.000 1.175 10 A CA 1.873 53.661 52.037 -0.415 0.000 0.627 10 A CB -0.489 17.885 19.000 -1.044 0.000 0.815 10 A HN 0.317 nan 8.150 nan 0.000 0.443 11 D N -0.977 119.300 120.400 -0.205 0.000 2.117 11 D HA -0.147 4.489 4.640 -0.006 0.000 0.197 11 D C 2.095 178.428 176.300 0.055 0.000 0.987 11 D CA 1.658 55.602 54.000 -0.093 0.000 0.829 11 D CB -0.240 40.515 40.800 -0.076 0.000 0.961 11 D HN 0.495 nan 8.370 nan 0.000 0.460 12 Q N 0.142 119.981 119.800 0.066 0.000 2.079 12 Q HA -0.083 4.253 4.340 -0.006 0.000 0.200 12 Q C 1.948 178.052 176.000 0.174 0.000 0.974 12 Q CA 0.870 56.740 55.803 0.112 0.000 0.840 12 Q CB -0.480 28.325 28.738 0.112 0.000 0.898 12 Q HN 0.285 nan 8.270 nan 0.000 0.430 13 L N -0.744 120.600 121.223 0.202 0.000 2.056 13 L HA -0.077 4.259 4.340 -0.006 0.000 0.207 13 L C 2.002 178.999 176.870 0.212 0.000 1.078 13 L CA 1.757 56.710 54.840 0.188 0.000 0.749 13 L CB -0.739 41.289 42.059 -0.052 0.000 0.901 13 L HN 0.412 nan 8.230 nan 0.000 0.433 14 W N -0.920 120.310 121.300 -0.117 0.000 2.338 14 W HA -0.274 4.383 4.660 -0.005 0.000 0.304 14 W C 2.420 178.923 176.519 -0.028 0.000 1.212 14 W CA 1.028 58.320 57.345 -0.088 0.000 1.264 14 W CB -0.129 29.274 29.460 -0.095 0.000 1.142 14 W HN 0.291 nan 8.180 nan 0.000 0.512 15 L N 0.724 122.069 121.223 0.203 0.000 2.046 15 L HA -0.167 4.170 4.340 -0.006 0.000 0.208 15 L C 2.255 179.165 176.870 0.068 0.000 1.077 15 L CA 2.331 57.236 54.840 0.107 0.000 0.747 15 L CB -1.228 40.883 42.059 0.087 0.000 0.896 15 L HN -0.263 nan 8.230 nan 0.000 0.432 16 T N -0.007 114.610 114.554 0.105 0.000 2.746 16 T HA -0.141 4.206 4.350 -0.006 0.000 0.267 16 T C 1.970 176.713 174.700 0.073 0.000 1.039 16 T CA 2.020 64.170 62.100 0.083 0.000 1.142 16 T CB -0.334 68.639 68.868 0.175 0.000 0.866 16 T HN 0.333 nan 8.240 nan 0.000 0.444 17 I N 0.871 121.525 120.570 0.140 0.000 2.202 17 I HA -0.149 4.017 4.170 -0.006 0.000 0.242 17 I C 2.615 178.680 176.117 -0.087 0.000 1.091 17 I CA 1.381 62.713 61.300 0.054 0.000 1.368 17 I CB -0.377 37.540 38.000 -0.139 0.000 1.058 17 I HN 0.287 nan 8.210 nan 0.000 0.410 18 E N 0.694 120.844 120.200 -0.084 0.000 2.077 18 E HA -0.242 4.104 4.350 -0.006 0.000 0.193 18 E C 2.121 178.692 176.600 -0.049 0.000 0.989 18 E CA 1.321 57.679 56.400 -0.070 0.000 0.800 18 E CB -0.076 29.604 29.700 -0.033 0.000 0.746 18 E HN 0.497 nan 8.360 nan 0.000 0.452 19 E N 0.480 120.654 120.200 -0.043 0.000 2.047 19 E HA -0.150 4.196 4.350 -0.006 0.000 0.191 19 E C 2.193 178.753 176.600 -0.067 0.000 0.987 19 E CA 0.707 57.084 56.400 -0.039 0.000 0.799 19 E CB -0.007 29.673 29.700 -0.033 0.000 0.752 19 E HN 0.137 nan 8.360 nan 0.000 0.449 20 R N 0.267 120.659 120.500 -0.179 0.000 2.081 20 R HA -0.083 4.253 4.340 -0.006 0.000 0.235 20 R C 2.258 178.477 176.300 -0.135 0.000 1.131 20 R CA 0.816 56.706 56.100 -0.350 0.000 0.960 20 R CB -0.111 29.568 30.300 -1.035 0.000 0.856 20 R HN 0.146 nan 8.270 nan 0.000 0.436 21 L N 0.932 122.091 121.223 -0.105 0.000 2.217 21 L HA -0.128 4.208 4.340 -0.006 0.000 0.211 21 L C 2.032 178.967 176.870 0.107 0.000 1.107 21 L CA 1.522 56.380 54.840 0.029 0.000 0.783 21 L CB -0.927 41.095 42.059 -0.061 0.000 0.919 21 L HN 0.303 nan 8.230 nan 0.000 0.442 22 D N -0.110 120.327 120.400 0.061 0.000 2.194 22 D HA -0.162 4.475 4.640 -0.006 0.000 0.204 22 D C 0.803 177.170 176.300 0.112 0.000 0.964 22 D CA 0.683 54.727 54.000 0.073 0.000 0.846 22 D CB 0.371 41.189 40.800 0.030 0.000 0.962 22 D HN 0.260 nan 8.370 nan 0.000 0.490 23 D N 0.085 120.558 120.400 0.122 0.000 2.319 23 D HA -0.056 4.580 4.640 -0.006 0.000 0.230 23 D C 0.338 176.757 176.300 0.199 0.000 1.094 23 D CA -0.217 53.856 54.000 0.122 0.000 0.856 23 D CB -0.410 40.442 40.800 0.087 0.000 0.915 23 D HN 0.422 nan 8.370 nan 0.000 0.517 24 W N 2.099 123.450 121.300 0.085 0.000 2.381 24 W HA 0.014 4.671 4.660 -0.006 0.000 0.321 24 W C 0.001 176.559 176.519 0.065 0.000 1.407 24 W CA 0.125 57.538 57.345 0.115 0.000 1.274 24 W CB 0.807 30.339 29.460 0.120 0.000 1.310 24 W HN -0.157 nan 8.180 nan 0.000 0.551 25 D N 3.992 123.973 120.400 -0.698 0.000 2.599 25 D HA 0.197 4.833 4.640 -0.006 0.000 0.249 25 D C 0.822 176.611 176.300 -0.852 0.000 1.313 25 D CA -0.093 53.547 54.000 -0.599 0.000 0.815 25 D CB 0.064 40.685 40.800 -0.299 0.000 1.077 25 D HN 0.395 nan 8.370 nan 0.000 0.492 26 G N -0.187 107.559 108.800 -1.757 0.000 2.611 26 G HA2 0.031 3.988 3.960 -0.006 0.000 0.273 26 G HA3 0.031 3.988 3.960 -0.006 0.000 0.273 26 G C 0.788 175.476 174.900 -0.352 0.000 1.305 26 G CA -0.258 44.193 45.100 -1.081 0.000 1.010 26 G HN 0.022 nan 8.290 nan 0.000 0.509 27 D N -0.495 119.872 120.400 -0.054 0.000 2.183 27 D HA -0.020 4.617 4.640 -0.006 0.000 0.203 27 D C 1.450 177.852 176.300 0.169 0.000 0.969 27 D CA 0.769 54.797 54.000 0.046 0.000 0.842 27 D CB -0.080 40.752 40.800 0.053 0.000 0.957 27 D HN 0.192 nan 8.370 nan 0.000 0.484 28 S N 1.287 117.195 115.700 0.347 0.000 2.576 28 S HA 0.102 4.568 4.470 -0.006 0.000 0.276 28 S C -0.090 174.762 174.600 0.420 0.000 1.339 28 S CA -0.494 57.922 58.200 0.359 0.000 1.039 28 S CB 1.003 64.425 63.200 0.370 0.000 0.902 28 S HN 0.027 nan 8.310 nan 0.000 0.516 29 D N 1.883 122.425 120.400 0.236 0.000 2.313 29 D HA 0.416 5.052 4.640 -0.006 0.000 0.239 29 D C -0.380 175.964 176.300 0.073 0.000 1.142 29 D CA 0.072 54.177 54.000 0.174 0.000 0.847 29 D CB 0.538 41.396 40.800 0.098 0.000 1.082 29 D HN 0.303 nan 8.370 nan 0.000 0.480 30 I N 1.708 122.289 120.570 0.018 0.000 2.466 30 I HA 0.178 4.344 4.170 -0.006 0.000 0.289 30 I C -0.375 175.629 176.117 -0.188 0.000 1.026 30 I CA -0.904 60.239 61.300 -0.262 0.000 1.078 30 I CB 2.126 39.796 38.000 -0.549 0.000 1.249 30 I HN 0.085 nan 8.210 nan 0.000 0.429 31 D N 5.200 125.451 120.400 -0.248 0.000 2.192 31 D HA 0.438 5.074 4.640 -0.006 0.000 0.246 31 D C -1.439 174.744 176.300 -0.194 0.000 1.042 31 D CA -0.164 53.742 54.000 -0.157 0.000 0.847 31 D CB 1.978 42.710 40.800 -0.112 0.000 1.186 31 D HN 0.535 nan 8.370 nan 0.000 0.461 32 C N 4.469 123.692 119.300 -0.128 0.000 2.441 32 C HA 0.689 5.145 4.460 -0.006 0.000 0.318 32 C C -1.247 173.694 174.990 -0.082 0.000 1.222 32 C CA -0.403 58.539 59.018 -0.127 0.000 1.474 32 C CB 0.513 28.180 27.740 -0.121 0.000 2.125 32 C HN 0.579 nan 8.230 nan 0.000 0.479 33 E N 3.661 123.815 120.200 -0.076 0.000 2.343 33 E HA 0.506 4.852 4.350 -0.006 0.000 0.270 33 E C -1.310 175.271 176.600 -0.032 0.000 0.895 33 E CA -0.484 55.891 56.400 -0.042 0.000 0.767 33 E CB 2.632 32.315 29.700 -0.029 0.000 1.248 33 E HN 0.805 nan 8.360 nan 0.000 0.440 34 I N 1.995 122.564 120.570 -0.001 0.000 2.410 34 I HA 0.314 4.480 4.170 -0.006 0.000 0.286 34 I C -1.310 174.835 176.117 0.047 0.000 1.009 34 I CA -0.461 60.861 61.300 0.037 0.000 1.111 34 I CB 0.502 38.546 38.000 0.072 0.000 1.262 34 I HN 0.250 nan 8.210 nan 0.000 0.443 35 N N 5.754 124.488 118.700 0.057 0.000 2.461 35 N HA 0.307 5.043 4.740 -0.006 0.000 0.284 35 N C 0.219 175.764 175.510 0.057 0.000 1.049 35 N CA -0.050 53.027 53.050 0.046 0.000 0.889 35 N CB 2.040 40.546 38.487 0.032 0.000 1.365 35 N HN 0.947 nan 8.380 nan 0.000 0.499 36 G N 1.171 109.998 108.800 0.046 0.000 2.225 36 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.267 36 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.267 36 G C 0.988 175.922 174.900 0.057 0.000 1.024 36 G CA 0.948 46.071 45.100 0.038 0.000 0.784 36 G HN 1.299 nan 8.290 nan 0.000 0.507 37 G N -3.193 105.661 108.800 0.091 0.000 2.179 37 G HA2 -0.057 3.899 3.960 -0.006 0.000 0.260 37 G HA3 -0.057 3.899 3.960 -0.006 0.000 0.260 37 G C 0.435 175.529 174.900 0.324 0.000 0.977 37 G CA 0.581 45.768 45.100 0.146 0.000 0.641 37 G HN 1.665 nan 8.290 nan 0.000 0.533 38 V N 1.912 121.964 119.914 0.230 0.000 2.439 38 V HA 0.579 4.695 4.120 -0.006 0.000 0.282 38 V C 0.841 177.016 176.094 0.136 0.000 1.039 38 V CA -0.608 61.833 62.300 0.235 0.000 0.913 38 V CB 1.633 33.539 31.823 0.138 0.000 0.983 38 V HN 0.306 nan 8.190 nan 0.000 0.460 39 L N 4.564 125.803 121.223 0.026 0.000 2.276 39 L HA 0.493 4.829 4.340 -0.006 0.000 0.286 39 L C 0.228 177.046 176.870 -0.087 0.000 1.061 39 L CA 0.120 54.876 54.840 -0.139 0.000 0.807 39 L CB 1.284 43.080 42.059 -0.439 0.000 1.177 39 L HN 0.619 nan 8.230 nan 0.000 0.429 40 T N 4.565 119.077 114.554 -0.071 0.000 2.809 40 T HA 0.567 4.913 4.350 -0.006 0.000 0.284 40 T C -0.188 174.451 174.700 -0.101 0.000 0.992 40 T CA -0.315 61.754 62.100 -0.053 0.000 0.957 40 T CB 1.151 70.007 68.868 -0.020 0.000 0.942 40 T HN 0.259 nan 8.240 nan 0.000 0.439 41 I N 3.038 123.535 120.570 -0.121 0.000 2.354 41 I HA 0.385 4.551 4.170 -0.006 0.000 0.292 41 I C 0.220 176.147 176.117 -0.316 0.000 0.989 41 I CA -0.546 60.600 61.300 -0.257 0.000 1.188 41 I CB 1.632 39.472 38.000 -0.267 0.000 1.342 41 I HN 0.479 nan 8.210 nan 0.000 0.457 42 T N 5.874 120.181 114.554 -0.413 0.000 2.829 42 T HA 0.587 4.934 4.350 -0.006 0.000 0.280 42 T C -0.486 173.909 174.700 -0.508 0.000 0.999 42 T CA -0.370 61.552 62.100 -0.297 0.000 0.983 42 T CB 0.980 69.775 68.868 -0.122 0.000 0.968 42 T HN 0.095 nan 8.240 nan 0.000 0.446 43 F N 0.659 120.587 119.950 -0.037 0.000 2.457 43 F HA 0.404 4.927 4.527 -0.007 0.000 0.330 43 F C 1.889 177.681 175.800 -0.013 0.000 1.069 43 F CA -1.037 56.940 58.000 -0.038 0.000 1.009 43 F CB 0.854 39.825 39.000 -0.049 0.000 1.276 43 F HN 0.617 nan 8.300 nan 0.000 0.492 44 E N 0.267 120.576 120.200 0.183 0.000 2.160 44 E HA -0.228 4.118 4.350 -0.006 0.000 0.195 44 E C 1.168 177.825 176.600 0.095 0.000 0.991 44 E CA 1.499 57.965 56.400 0.110 0.000 0.810 44 E CB -0.343 29.419 29.700 0.103 0.000 0.742 44 E HN 0.654 nan 8.360 nan 0.000 0.466 45 N N -0.780 117.986 118.700 0.111 0.000 2.449 45 N HA 0.000 4.736 4.740 -0.006 0.000 0.191 45 N C 1.186 176.738 175.510 0.071 0.000 1.161 45 N CA 0.408 53.501 53.050 0.071 0.000 0.863 45 N CB 0.579 39.092 38.487 0.044 0.000 0.980 45 N HN 0.135 nan 8.380 nan 0.000 0.458 46 G N 0.725 109.580 108.800 0.092 0.000 2.225 46 G HA2 -0.375 3.581 3.960 -0.006 0.000 0.254 46 G HA3 -0.375 3.581 3.960 -0.006 0.000 0.254 46 G C 0.274 175.232 174.900 0.097 0.000 0.988 46 G CA 0.407 45.553 45.100 0.076 0.000 0.625 46 G HN 0.704 nan 8.290 nan 0.000 0.527 47 S N -0.239 115.539 115.700 0.130 0.000 2.600 47 S HA 0.707 5.173 4.470 -0.006 0.000 0.265 47 S C 0.059 174.814 174.600 0.258 0.000 1.325 47 S CA 0.537 58.819 58.200 0.136 0.000 1.002 47 S CB 1.822 65.057 63.200 0.058 0.000 0.921 47 S HN 0.629 nan 8.310 nan 0.000 0.554 48 K N 0.036 120.563 120.400 0.212 0.000 2.480 48 K HA 0.648 4.964 4.320 -0.006 0.000 0.258 48 K C -1.318 175.417 176.600 0.224 0.000 0.990 48 K CA -0.700 55.723 56.287 0.226 0.000 0.857 48 K CB 1.865 34.428 32.500 0.105 0.000 1.384 48 K HN 0.597 nan 8.250 nan 0.000 0.446 49 I N 2.311 123.005 120.570 0.207 0.000 2.499 49 I HA 0.412 4.579 4.170 -0.006 0.000 0.288 49 I C -1.027 175.136 176.117 0.077 0.000 1.048 49 I CA -0.712 60.679 61.300 0.152 0.000 1.062 49 I CB 1.698 39.809 38.000 0.185 0.000 1.238 49 I HN 0.367 nan 8.210 nan 0.000 0.426 50 I N 6.912 127.533 120.570 0.086 0.000 2.433 50 I HA 0.518 4.684 4.170 -0.006 0.000 0.292 50 I C -0.724 175.454 176.117 0.101 0.000 1.001 50 I CA -0.583 60.762 61.300 0.075 0.000 1.119 50 I CB 2.085 40.145 38.000 0.101 0.000 1.289 50 I HN 0.330 nan 8.210 nan 0.000 0.438 51 I N 5.514 126.110 120.570 0.043 0.000 2.466 51 I HA 0.393 4.559 4.170 -0.006 0.000 0.289 51 I C -0.785 175.434 176.117 0.169 0.000 1.026 51 I CA -0.421 60.910 61.300 0.051 0.000 1.078 51 I CB 1.860 39.725 38.000 -0.225 0.000 1.249 51 I HN 0.713 nan 8.210 nan 0.000 0.429 52 N N 4.325 123.235 118.700 0.350 0.000 2.525 52 N HA 0.600 5.336 4.740 -0.006 0.000 0.270 52 N C -1.341 174.367 175.510 0.330 0.000 1.321 52 N CA -1.204 52.087 53.050 0.402 0.000 0.797 52 N CB 1.522 40.135 38.487 0.210 0.000 1.529 52 N HN 0.384 nan 8.380 nan 0.000 0.491 53 R N 0.397 120.982 120.500 0.142 0.000 2.428 53 R HA 0.328 4.665 4.340 -0.006 0.000 0.294 53 R C -0.766 175.453 176.300 -0.134 0.000 1.000 53 R CA -0.816 55.307 56.100 0.039 0.000 0.960 53 R CB 1.151 31.431 30.300 -0.034 0.000 1.076 53 R HN 0.525 nan 8.270 nan 0.000 0.475 54 Q N 2.396 122.037 119.800 -0.265 0.000 2.644 54 Q HA 0.049 4.385 4.340 -0.006 0.000 0.245 54 Q C 0.088 175.813 176.000 -0.459 0.000 1.064 54 Q CA -0.215 55.272 55.803 -0.527 0.000 0.860 54 Q CB 1.572 29.735 28.738 -0.959 0.000 1.145 54 Q HN 0.579 nan 8.270 nan 0.000 0.515 55 E N 2.127 122.133 120.200 -0.324 0.000 2.048 55 E HA -0.190 4.157 4.350 -0.006 0.000 0.202 55 E C -0.934 175.356 176.600 -0.517 0.000 1.021 55 E CA 2.192 58.382 56.400 -0.351 0.000 0.825 55 E CB -0.492 29.153 29.700 -0.092 0.000 0.756 55 E HN 0.396 nan 8.360 nan 0.000 0.454 56 P HA -0.163 nan 4.420 nan 0.000 0.216 56 P C 0.906 177.869 177.300 -0.561 0.000 1.153 56 P CA 1.360 64.216 63.100 -0.408 0.000 0.858 56 P CB -0.005 31.537 31.700 -0.264 0.000 0.789 57 L N -3.358 117.578 121.223 -0.479 0.000 2.558 57 L HA 0.092 4.428 4.340 -0.006 0.000 0.225 57 L C 0.170 176.825 176.870 -0.358 0.000 1.128 57 L CA 0.023 54.654 54.840 -0.348 0.000 0.868 57 L CB -0.963 41.009 42.059 -0.145 0.000 1.006 57 L HN 0.160 nan 8.230 nan 0.000 0.454 58 H N 0.367 119.087 119.070 -0.585 0.000 2.713 58 H HA -0.166 4.388 4.556 -0.003 0.000 0.311 58 H C 0.080 175.235 175.328 -0.288 0.000 1.175 58 H CA 0.586 56.074 56.048 -0.934 0.000 1.143 58 H CB -1.759 27.786 29.762 -0.362 0.000 1.434 58 H HN 0.545 nan 8.280 nan 0.000 0.418 59 Q N -0.650 119.096 119.800 -0.091 0.000 2.399 59 Q HA 0.696 5.032 4.340 -0.006 0.000 0.276 59 Q C -0.126 176.117 176.000 0.404 0.000 1.098 59 Q CA -1.074 54.965 55.803 0.394 0.000 0.827 59 Q CB 3.230 32.229 28.738 0.435 0.000 1.386 59 Q HN 0.043 nan 8.270 nan 0.000 0.443 60 V N 1.207 121.399 119.914 0.464 0.000 2.459 60 V HA 0.412 4.529 4.120 -0.006 0.000 0.295 60 V C -1.188 175.336 176.094 0.718 0.000 1.029 60 V CA -0.591 61.870 62.300 0.267 0.000 0.874 60 V CB 0.992 32.566 31.823 -0.414 0.000 0.985 60 V HN 0.621 nan 8.190 nan 0.000 0.438 61 W N 4.750 126.222 121.300 0.287 0.000 2.627 61 W HA 0.756 5.412 4.660 -0.007 0.000 0.339 61 W C -0.622 176.134 176.519 0.394 0.000 1.058 61 W CA -1.190 56.370 57.345 0.358 0.000 1.223 61 W CB 1.645 31.188 29.460 0.138 0.000 1.389 61 W HN 0.346 nan 8.180 nan 0.000 0.541 62 L N 2.759 124.386 121.223 0.673 0.000 2.385 62 L HA 0.873 5.210 4.340 -0.006 0.000 0.273 62 L C -0.810 176.298 176.870 0.395 0.000 0.990 62 L CA -0.669 54.470 54.840 0.498 0.000 0.821 62 L CB 1.582 43.974 42.059 0.555 0.000 1.279 62 L HN 0.440 nan 8.230 nan 0.000 0.412 63 A N 2.854 125.838 122.820 0.273 0.000 2.335 63 A HA 0.808 5.125 4.320 -0.006 0.000 0.304 63 A C -0.300 177.382 177.584 0.164 0.000 1.118 63 A CA 0.092 52.245 52.037 0.193 0.000 0.757 63 A CB 1.059 20.156 19.000 0.161 0.000 1.188 63 A HN 0.814 nan 8.150 nan 0.000 0.460 64 T N -0.998 113.653 114.554 0.163 0.000 2.883 64 T HA 0.422 4.769 4.350 -0.006 0.000 0.284 64 T C 1.009 175.752 174.700 0.071 0.000 1.041 64 T CA -0.362 61.810 62.100 0.120 0.000 1.007 64 T CB 1.346 70.297 68.868 0.138 0.000 1.220 64 T HN 0.537 nan 8.240 nan 0.000 0.552 65 K N -0.248 120.171 120.400 0.032 0.000 2.147 65 K HA -0.154 4.163 4.320 -0.006 0.000 0.205 65 K C 2.187 178.793 176.600 0.010 0.000 1.049 65 K CA 1.459 57.752 56.287 0.011 0.000 0.936 65 K CB -0.122 32.364 32.500 -0.024 0.000 0.722 65 K HN 0.717 nan 8.250 nan 0.000 0.446 66 Q N -0.865 118.951 119.800 0.027 0.000 2.163 66 Q HA 0.036 4.372 4.340 -0.006 0.000 0.198 66 Q C 0.522 176.527 176.000 0.007 0.000 0.954 66 Q CA 1.015 56.836 55.803 0.031 0.000 0.851 66 Q CB 0.456 29.231 28.738 0.061 0.000 0.928 66 Q HN 0.377 nan 8.270 nan 0.000 0.459 67 G N -1.496 107.308 108.800 0.007 0.000 2.500 67 G HA2 0.459 4.415 3.960 -0.006 0.000 0.299 67 G HA3 0.459 4.415 3.960 -0.006 0.000 0.299 67 G C -1.381 173.314 174.900 -0.342 0.000 1.242 67 G CA -0.347 44.622 45.100 -0.218 0.000 0.859 67 G HN 0.237 nan 8.290 nan 0.000 0.481 68 G N -1.289 107.074 108.800 -0.729 0.000 2.591 68 G HA2 0.692 4.648 3.960 -0.006 0.000 0.306 68 G HA3 0.692 4.648 3.960 -0.006 0.000 0.306 68 G C -1.974 172.283 174.900 -1.070 0.000 1.334 68 G CA -0.516 44.231 45.100 -0.588 0.000 0.981 68 G HN 0.581 nan 8.290 nan 0.000 0.491 69 Y N 0.538 120.726 120.300 -0.187 0.000 2.433 69 Y HA 0.453 4.999 4.550 -0.006 0.000 0.337 69 Y C -0.497 175.248 175.900 -0.258 0.000 1.026 69 Y CA -1.171 56.710 58.100 -0.364 0.000 1.037 69 Y CB 2.261 40.582 38.460 -0.232 0.000 1.245 69 Y HN 0.474 nan 8.280 nan 0.000 0.443 70 H N 2.969 121.729 119.070 -0.517 0.000 2.466 70 H HA 0.534 5.087 4.556 -0.006 0.000 0.338 70 H C -1.340 173.815 175.328 -0.288 0.000 1.091 70 H CA -1.838 53.985 56.048 -0.375 0.000 1.207 70 H CB 0.913 30.372 29.762 -0.506 0.000 1.466 70 H HN 0.503 nan 8.280 nan 0.000 0.493 71 F N 1.285 121.529 119.950 0.490 0.000 2.508 71 F HA 0.324 4.847 4.527 -0.007 0.000 0.325 71 F C 0.412 176.570 175.800 0.597 0.000 1.090 71 F CA -0.720 57.581 58.000 0.502 0.000 0.945 71 F CB 1.734 41.062 39.000 0.547 0.000 1.156 71 F HN 0.349 nan 8.300 nan 0.000 0.463 72 D N 1.875 122.661 120.400 0.643 0.000 2.340 72 D HA 0.303 4.939 4.640 -0.006 0.000 0.243 72 D C -1.147 175.325 176.300 0.285 0.000 0.988 72 D CA -0.398 53.881 54.000 0.465 0.000 0.959 72 D CB 2.727 43.683 40.800 0.259 0.000 1.226 72 D HN 0.206 nan 8.370 nan 0.000 0.509 73 L N 1.783 122.949 121.223 -0.095 0.000 2.276 73 L HA 0.310 4.646 4.340 -0.006 0.000 0.286 73 L C -0.426 176.338 176.870 -0.177 0.000 1.061 73 L CA 0.175 54.723 54.840 -0.487 0.000 0.807 73 L CB 0.216 41.773 42.059 -0.836 0.000 1.177 73 L HN 0.239 nan 8.230 nan 0.000 0.429 74 K N 3.386 123.719 120.400 -0.111 0.000 2.601 74 K HA 0.416 4.732 4.320 -0.006 0.000 0.249 74 K C 0.169 176.754 176.600 -0.026 0.000 0.966 74 K CA 0.165 56.432 56.287 -0.033 0.000 0.827 74 K CB 1.416 33.936 32.500 0.034 0.000 1.178 74 K HN 0.747 nan 8.250 nan 0.000 0.437 75 G N 4.207 112.988 108.800 -0.031 0.000 2.246 75 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.273 75 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.273 75 G C 0.011 174.896 174.900 -0.025 0.000 1.055 75 G CA 0.603 45.694 45.100 -0.015 0.000 0.851 75 G HN 0.866 nan 8.290 nan 0.000 0.500 76 D N -1.318 119.039 120.400 -0.071 0.000 3.076 76 D HA -0.139 4.497 4.640 -0.006 0.000 0.218 76 D C 0.380 176.636 176.300 -0.073 0.000 1.156 76 D CA 2.000 55.951 54.000 -0.082 0.000 0.921 76 D CB -0.827 39.956 40.800 -0.028 0.000 1.113 76 D HN 0.859 nan 8.370 nan 0.000 0.418 77 E N -1.116 119.034 120.200 -0.082 0.000 2.340 77 E HA 0.379 4.725 4.350 -0.006 0.000 0.273 77 E C -0.690 175.899 176.600 -0.018 0.000 0.891 77 E CA -0.769 55.642 56.400 0.019 0.000 0.757 77 E CB 1.165 30.948 29.700 0.138 0.000 1.231 77 E HN -0.025 nan 8.360 nan 0.000 0.439 78 W N 3.337 124.738 121.300 0.168 0.000 2.356 78 W HA 0.251 4.906 4.660 -0.008 0.000 0.311 78 W C -0.289 176.459 176.519 0.382 0.000 1.328 78 W CA -0.313 57.155 57.345 0.204 0.000 1.251 78 W CB 0.447 29.890 29.460 -0.028 0.000 1.280 78 W HN 0.171 nan 8.180 nan 0.000 0.524 79 I N 4.107 125.070 120.570 0.656 0.000 2.509 79 I HA 0.114 4.280 4.170 -0.006 0.000 0.293 79 I C 0.065 176.471 176.117 0.481 0.000 1.020 79 I CA -1.584 60.041 61.300 0.541 0.000 1.088 79 I CB 0.984 39.151 38.000 0.278 0.000 1.267 79 I HN 0.347 nan 8.210 nan 0.000 0.430 80 C N 6.364 125.803 119.300 0.232 0.000 2.648 80 C HA 0.054 4.510 4.460 -0.006 0.000 0.415 80 C C 1.572 176.509 174.990 -0.089 0.000 1.366 80 C CA -0.347 58.486 59.018 -0.308 0.000 1.756 80 C CB -0.790 26.776 27.740 -0.291 0.000 2.549 80 C HN 0.886 nan 8.230 nan 0.000 0.597 81 D N 3.639 123.980 120.400 -0.098 0.000 2.358 81 D HA -0.054 4.583 4.640 -0.006 0.000 0.241 81 D C 1.513 177.785 176.300 -0.046 0.000 1.094 81 D CA 0.715 54.707 54.000 -0.014 0.000 0.907 81 D CB -0.233 40.594 40.800 0.046 0.000 0.893 81 D HN 0.781 nan 8.370 nan 0.000 0.528 82 R N -0.862 119.588 120.500 -0.083 0.000 2.383 82 R HA 0.137 4.473 4.340 -0.006 0.000 0.205 82 R C 1.603 177.880 176.300 -0.038 0.000 0.875 82 R CA 0.820 56.876 56.100 -0.074 0.000 1.039 82 R CB 0.431 30.654 30.300 -0.129 0.000 1.267 82 R HN 0.236 nan 8.270 nan 0.000 0.635 83 S N -1.554 114.132 115.700 -0.023 0.000 2.549 83 S HA 0.216 4.682 4.470 -0.006 0.000 0.225 83 S C 1.362 175.980 174.600 0.030 0.000 1.039 83 S CA 0.450 58.654 58.200 0.007 0.000 0.942 83 S CB 1.407 64.619 63.200 0.020 0.000 0.881 83 S HN 0.375 nan 8.310 nan 0.000 0.503 84 G N 1.273 110.099 108.800 0.042 0.000 2.179 84 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.260 84 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.260 84 G C -0.210 174.760 174.900 0.117 0.000 0.977 84 G CA 0.296 45.444 45.100 0.079 0.000 0.641 84 G HN 0.621 nan 8.290 nan 0.000 0.533 85 E N 1.465 121.734 120.200 0.114 0.000 2.383 85 E HA 0.427 4.773 4.350 -0.006 0.000 0.264 85 E C 1.119 177.884 176.600 0.275 0.000 1.050 85 E CA 0.372 56.859 56.400 0.145 0.000 0.896 85 E CB 0.560 30.312 29.700 0.086 0.000 0.982 85 E HN 0.436 nan 8.360 nan 0.000 0.424 86 T N -0.362 114.346 114.554 0.256 0.000 2.899 86 T HA 0.037 4.383 4.350 -0.006 0.000 0.295 86 T C 0.790 175.669 174.700 0.298 0.000 1.033 86 T CA -0.615 61.685 62.100 0.334 0.000 1.084 86 T CB 0.514 69.555 68.868 0.288 0.000 0.979 86 T HN 0.482 nan 8.240 nan 0.000 0.532 87 F N 0.774 120.719 119.950 -0.009 0.000 2.095 87 F HA -0.025 4.498 4.527 -0.006 0.000 0.298 87 F C 1.726 177.259 175.800 -0.444 0.000 1.104 87 F CA 1.123 58.710 58.000 -0.689 0.000 1.232 87 F CB -0.431 37.937 39.000 -1.052 0.000 0.987 87 F HN 0.709 nan 8.300 nan 0.000 0.475 88 W N 0.790 122.125 121.300 0.058 0.000 2.388 88 W HA -0.144 4.513 4.660 -0.005 0.000 0.294 88 W C 2.264 178.740 176.519 -0.071 0.000 1.212 88 W CA 0.999 58.341 57.345 -0.005 0.000 1.271 88 W CB -0.515 29.043 29.460 0.164 0.000 1.126 88 W HN -0.026 nan 8.180 nan 0.000 0.535 89 D N 0.062 120.556 120.400 0.157 0.000 2.117 89 D HA -0.140 4.496 4.640 -0.006 0.000 0.198 89 D C 2.226 178.493 176.300 -0.055 0.000 0.982 89 D CA 1.269 55.312 54.000 0.071 0.000 0.828 89 D CB -0.684 40.163 40.800 0.078 0.000 0.967 89 D HN 0.132 nan 8.370 nan 0.000 0.464 90 L N 0.011 121.146 121.223 -0.147 0.000 2.093 90 L HA -0.116 4.220 4.340 -0.006 0.000 0.208 90 L C 2.297 178.959 176.870 -0.346 0.000 1.085 90 L CA 0.378 55.051 54.840 -0.278 0.000 0.755 90 L CB -0.241 41.621 42.059 -0.327 0.000 0.904 90 L HN 0.086 nan 8.230 nan 0.000 0.435 91 L N -0.065 120.863 121.223 -0.492 0.000 2.027 91 L HA -0.187 4.149 4.340 -0.006 0.000 0.206 91 L C 2.355 179.132 176.870 -0.154 0.000 1.074 91 L CA 1.790 56.359 54.840 -0.450 0.000 0.745 91 L CB -0.470 41.112 42.059 -0.795 0.000 0.898 91 L HN 0.197 nan 8.230 nan 0.000 0.433 92 E N -0.988 119.187 120.200 -0.042 0.000 2.077 92 E HA -0.263 4.083 4.350 -0.006 0.000 0.193 92 E C 2.087 178.645 176.600 -0.070 0.000 0.989 92 E CA 1.138 57.540 56.400 0.003 0.000 0.800 92 E CB -0.221 29.509 29.700 0.050 0.000 0.746 92 E HN 0.572 nan 8.360 nan 0.000 0.452 93 Q N 0.659 120.405 119.800 -0.089 0.000 2.050 93 Q HA -0.186 4.150 4.340 -0.006 0.000 0.202 93 Q C 2.151 178.075 176.000 -0.127 0.000 0.980 93 Q CA 1.606 57.349 55.803 -0.099 0.000 0.840 93 Q CB -0.095 28.583 28.738 -0.099 0.000 0.898 93 Q HN 0.235 nan 8.270 nan 0.000 0.424 94 A N 0.761 123.491 122.820 -0.150 0.000 1.873 94 A HA -0.065 4.252 4.320 -0.006 0.000 0.215 94 A C 2.312 179.752 177.584 -0.239 0.000 1.186 94 A CA 1.836 53.774 52.037 -0.165 0.000 0.616 94 A CB -0.860 18.059 19.000 -0.135 0.000 0.823 94 A HN 0.518 nan 8.150 nan 0.000 0.442 95 A N -1.043 121.671 122.820 -0.176 0.000 1.902 95 A HA -0.088 4.229 4.320 -0.006 0.000 0.217 95 A C 2.301 179.721 177.584 -0.273 0.000 1.181 95 A CA 2.311 54.234 52.037 -0.189 0.000 0.623 95 A CB -1.253 17.783 19.000 0.060 0.000 0.818 95 A HN 0.425 nan 8.150 nan 0.000 0.443 96 T N -0.632 113.814 114.554 -0.180 0.000 2.746 96 T HA -0.180 4.166 4.350 -0.006 0.000 0.267 96 T C 2.101 176.700 174.700 -0.168 0.000 1.039 96 T CA 1.679 63.694 62.100 -0.142 0.000 1.142 96 T CB -0.207 68.603 68.868 -0.096 0.000 0.866 96 T HN 0.651 nan 8.240 nan 0.000 0.444 97 Q N 0.503 120.188 119.800 -0.190 0.000 2.046 97 Q HA -0.113 4.223 4.340 -0.006 0.000 0.200 97 Q C 2.329 178.175 176.000 -0.258 0.000 0.975 97 Q CA 1.327 57.023 55.803 -0.179 0.000 0.836 97 Q CB -0.029 28.620 28.738 -0.150 0.000 0.896 97 Q HN 0.573 nan 8.270 nan 0.000 0.428 98 Q N -1.018 118.507 119.800 -0.457 0.000 2.297 98 Q HA -0.023 4.313 4.340 -0.006 0.000 0.204 98 Q C 1.681 177.312 176.000 -0.616 0.000 0.962 98 Q CA 0.933 56.344 55.803 -0.653 0.000 0.879 98 Q CB 0.174 28.255 28.738 -1.094 0.000 0.947 98 Q HN 0.401 nan 8.270 nan 0.000 0.462 99 A N 0.061 122.585 122.820 -0.493 0.000 2.095 99 A HA 0.282 4.598 4.320 -0.006 0.000 0.212 99 A C 1.547 179.119 177.584 -0.020 0.000 1.162 99 A CA 0.770 52.763 52.037 -0.074 0.000 0.753 99 A CB -0.149 18.888 19.000 0.062 0.000 0.840 99 A HN 0.398 nan 8.150 nan 0.000 0.468 100 G N -0.695 108.062 108.800 -0.073 0.000 2.198 100 G HA2 -0.220 3.736 3.960 -0.006 0.000 0.257 100 G HA3 -0.220 3.736 3.960 -0.006 0.000 0.257 100 G C -0.142 174.770 174.900 0.020 0.000 1.042 100 G CA 0.729 45.814 45.100 -0.025 0.000 0.791 100 G HN 0.942 nan 8.290 nan 0.000 0.502 101 E N -0.703 119.515 120.200 0.031 0.000 2.375 101 E HA 0.454 4.800 4.350 -0.006 0.000 0.280 101 E C -0.150 176.498 176.600 0.081 0.000 0.972 101 E CA -0.527 55.928 56.400 0.092 0.000 0.782 101 E CB 0.717 30.540 29.700 0.204 0.000 1.229 101 E HN 0.065 nan 8.360 nan 0.000 0.439 102 T N 1.832 116.438 114.554 0.087 0.000 2.831 102 T HA 0.154 4.500 4.350 -0.006 0.000 0.291 102 T C -0.270 174.487 174.700 0.096 0.000 0.981 102 T CA 0.091 62.222 62.100 0.051 0.000 1.174 102 T CB 0.195 69.083 68.868 0.034 0.000 0.929 102 T HN 0.201 nan 8.240 nan 0.000 0.532 103 V N 4.012 123.890 119.914 -0.060 0.000 2.289 103 V HA 0.466 4.582 4.120 -0.006 0.000 0.272 103 V C 0.056 175.898 176.094 -0.420 0.000 1.026 103 V CA -0.603 61.559 62.300 -0.231 0.000 0.807 103 V CB 1.135 32.776 31.823 -0.303 0.000 1.044 103 V HN 0.890 nan 8.190 nan 0.000 0.443 104 S N 3.698 119.109 115.700 -0.482 0.000 2.521 104 S HA 0.764 5.230 4.470 -0.006 0.000 0.295 104 S C -0.640 173.598 174.600 -0.603 0.000 1.098 104 S CA -0.360 57.577 58.200 -0.439 0.000 0.999 104 S CB 1.139 64.241 63.200 -0.162 0.000 1.034 104 S HN 0.405 nan 8.310 nan 0.000 0.483 105 F N 2.957 122.925 119.950 0.029 0.000 2.850 105 F HA 0.481 5.004 4.527 -0.006 0.000 0.329 105 F C 1.098 176.835 175.800 -0.105 0.000 1.182 105 F CA -0.760 57.212 58.000 -0.048 0.000 1.270 105 F CB 0.195 39.108 39.000 -0.144 0.000 0.979 105 F HN 0.249 nan 8.300 nan 0.000 0.506 106 R N 0.000 120.520 120.500 0.034 0.000 2.786 106 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 106 R CA 0.000 56.104 56.100 0.006 0.000 0.921 106 R CB 0.000 30.303 30.300 0.004 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535