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 2eel_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPAR PFRVSNHDRS SRRGVMASSL QELISKTLDA LVIATGLVTL DATA SEQUENCE VLEEDGTVVD TEEFFQTLGD NTHFMILEKG QKWMPSGPSS G 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.952 3.960 -0.013 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 S N 0.874 116.571 115.700 -0.005 0.000 2.353 2 S HA -0.030 4.438 4.470 -0.003 0.000 0.222 2 S C -0.128 174.472 174.600 0.000 0.000 1.035 2 S CA 1.050 59.249 58.200 -0.003 0.000 1.025 2 S CB 0.254 63.453 63.200 -0.002 0.000 0.902 2 S HN 0.068 8.375 8.310 -0.005 0.000 0.440 3 S N -1.466 114.234 115.700 0.001 0.000 2.564 3 S HA 0.212 4.685 4.470 0.005 0.000 0.274 3 S C -1.224 173.378 174.600 0.005 0.000 1.124 3 S CA -0.322 57.880 58.200 0.004 0.000 0.869 3 S CB 1.788 64.990 63.200 0.004 0.000 1.105 3 S HN -0.554 7.756 8.310 0.000 0.000 0.472 4 G N 2.008 110.812 108.800 0.007 0.000 2.612 4 G HA2 -0.205 3.761 3.960 0.010 0.000 0.686 4 G HA3 -0.205 3.760 3.960 0.008 0.000 0.686 4 G C -1.717 173.190 174.900 0.012 0.000 1.274 4 G CA -0.736 44.370 45.100 0.009 0.000 0.849 4 G HN 0.037 8.332 8.290 0.008 0.000 0.595 5 S N 0.305 116.014 115.700 0.015 0.000 2.677 5 S HA 0.157 4.638 4.470 0.019 0.000 0.283 5 S C 0.070 174.683 174.600 0.023 0.000 1.159 5 S CA -0.175 58.037 58.200 0.021 0.000 1.001 5 S CB 1.404 64.621 63.200 0.028 0.000 1.032 5 S HN 0.043 8.362 8.310 0.014 0.000 0.487 6 S N 8.667 124.381 115.700 0.023 0.000 2.962 6 S HA -0.004 4.479 4.470 0.021 0.000 0.320 6 S C -0.261 174.361 174.600 0.036 0.000 1.186 6 S CA 0.401 58.616 58.200 0.025 0.000 1.180 6 S CB -0.327 62.886 63.200 0.022 0.000 1.491 6 S HN 0.674 8.996 8.310 0.020 0.000 0.556 7 G N 4.518 113.337 108.800 0.032 0.000 2.760 7 G HA2 -0.325 3.652 3.960 0.027 0.000 0.246 7 G HA3 -0.325 3.659 3.960 0.040 0.000 0.246 7 G C -3.040 171.884 174.900 0.040 0.000 1.359 7 G CA -0.974 44.147 45.100 0.035 0.000 0.861 7 G HN -0.321 7.969 8.290 0.025 0.015 0.541 8 P HA 0.032 4.469 4.420 0.029 0.000 0.272 8 P C -1.383 175.951 177.300 0.056 0.000 1.230 8 P CA -0.207 62.914 63.100 0.034 0.000 0.788 8 P CB 0.738 32.450 31.700 0.020 0.000 0.949 9 A N 0.728 123.578 122.820 0.050 0.000 2.320 9 A HA 0.145 4.599 4.320 0.143 -0.048 0.334 9 A C -0.825 176.763 177.584 0.006 0.000 1.147 9 A CA -1.297 50.790 52.037 0.084 0.000 0.820 9 A CB 1.976 21.034 19.000 0.097 0.000 1.218 9 A HN -0.063 8.105 8.150 0.031 0.000 0.482 10 R N -0.723 119.766 120.500 -0.018 0.000 2.532 10 R HA 0.497 4.677 4.340 -0.266 0.000 0.295 10 R C -2.253 173.546 176.300 -0.835 0.000 0.968 10 R CA -3.719 52.166 56.100 -0.358 0.000 0.916 10 R CB 0.710 30.803 30.300 -0.346 0.000 1.124 10 R HN 0.170 8.436 8.270 0.177 0.111 0.463 11 P HA 0.023 4.229 4.420 -0.356 0.000 0.271 11 P C -1.585 175.111 177.300 -1.008 0.000 1.218 11 P CA -0.046 62.685 63.100 -0.616 0.000 0.780 11 P CB 0.314 31.817 31.700 -0.328 0.000 0.901 12 F N -1.045 118.927 119.950 0.037 0.000 2.654 12 F HA 0.144 4.713 4.527 -0.089 -0.095 0.308 12 F C -1.730 174.086 175.800 0.027 0.000 1.108 12 F CA -0.889 57.128 58.000 0.027 0.000 0.957 12 F CB 4.163 43.318 39.000 0.258 0.000 1.309 12 F HN 0.346 8.547 8.300 -0.038 0.077 0.446 13 R N -0.401 120.177 120.500 0.131 0.000 2.643 13 R HA 0.465 4.993 4.340 0.102 -0.127 0.272 13 R C -0.859 175.599 176.300 0.264 0.000 0.995 13 R CA -0.958 55.203 56.100 0.102 0.000 1.032 13 R CB 2.557 32.808 30.300 -0.082 0.000 1.126 13 R HN 0.573 8.714 8.270 0.006 0.132 0.505 14 V N 0.075 120.158 119.914 0.282 0.000 2.971 14 V HA 0.191 4.674 4.120 0.392 -0.128 0.309 14 V C -1.549 174.707 176.094 0.270 0.000 1.130 14 V CA -0.506 61.986 62.300 0.319 0.000 0.964 14 V CB 4.262 36.242 31.823 0.261 0.000 1.029 14 V HN 0.149 8.455 8.190 0.193 0.000 0.427 15 S N 2.985 118.816 115.700 0.220 0.000 2.540 15 S HA 0.534 5.253 4.470 0.139 -0.165 0.275 15 S C -1.532 173.110 174.600 0.071 0.000 1.123 15 S CA -1.631 56.658 58.200 0.148 0.000 0.907 15 S CB 3.273 66.581 63.200 0.180 0.000 1.081 15 S HN 0.039 8.472 8.310 0.206 0.000 0.476 16 N N 4.719 123.429 118.700 0.017 0.000 2.294 16 N HA -0.036 4.735 4.740 0.052 0.000 0.248 16 N C 1.691 177.156 175.510 -0.075 0.000 1.300 16 N CA -0.668 52.366 53.050 -0.027 0.000 0.925 16 N CB 1.119 39.533 38.487 -0.121 0.000 1.188 16 N HN 0.221 8.606 8.380 0.009 0.000 0.512 17 H N -3.502 115.570 119.070 0.002 0.000 2.422 17 H HA -0.177 4.355 4.556 -0.041 0.000 0.298 17 H C 0.577 175.871 175.328 -0.057 0.000 1.098 17 H CA 1.855 57.885 56.048 -0.030 0.000 1.315 17 H CB -0.267 29.484 29.762 -0.019 0.000 1.382 17 H HN 0.372 8.714 8.280 0.103 0.000 0.523 18 D N -1.475 118.568 120.400 -0.595 0.000 2.363 18 D HA -0.007 4.534 4.640 -0.165 0.000 0.226 18 D C -0.450 175.746 176.300 -0.174 0.000 1.020 18 D CA -0.010 53.796 54.000 -0.323 0.000 0.892 18 D CB 0.063 40.638 40.800 -0.375 0.000 0.900 18 D HN -0.339 7.726 8.370 -1.107 -0.359 0.531 19 R N -3.035 117.377 120.500 -0.146 0.000 3.266 19 R HA -0.398 3.965 4.340 -0.046 -0.051 0.245 19 R C -1.097 175.180 176.300 -0.039 0.000 0.941 19 R CA 0.988 57.043 56.100 -0.076 0.000 0.638 19 R CB -1.822 28.420 30.300 -0.097 0.000 1.019 19 R HN -0.105 7.833 8.270 -0.164 0.234 0.462 20 S N -3.743 111.926 115.700 -0.052 0.000 2.670 20 S HA -0.043 4.417 4.470 -0.016 0.000 0.241 20 S C -0.693 173.902 174.600 -0.009 0.000 1.077 20 S CA -0.096 58.085 58.200 -0.031 0.000 0.899 20 S CB 1.115 64.282 63.200 -0.055 0.000 0.835 20 S HN -0.123 8.129 8.310 -0.086 0.007 0.481 21 S N 2.044 117.738 115.700 -0.010 0.000 2.610 21 S HA 0.051 4.525 4.470 0.007 0.000 0.273 21 S C -1.708 172.923 174.600 0.052 0.000 1.274 21 S CA 0.277 58.485 58.200 0.012 0.000 1.023 21 S CB 1.042 64.245 63.200 0.004 0.000 0.962 21 S HN -0.365 7.922 8.310 -0.037 0.000 0.523 22 R N 0.539 121.065 120.500 0.044 0.000 2.473 22 R HA 0.493 5.102 4.340 0.097 -0.210 0.303 22 R C -1.178 175.149 176.300 0.045 0.000 1.002 22 R CA -0.793 55.337 56.100 0.050 0.000 0.884 22 R CB 2.418 32.719 30.300 0.002 0.000 1.173 22 R HN 0.191 8.477 8.270 0.027 0.000 0.464 23 R N 5.539 126.084 120.500 0.076 0.000 2.439 23 R HA 0.216 4.587 4.340 0.052 0.000 0.310 23 R C -1.061 175.294 176.300 0.092 0.000 0.955 23 R CA -1.928 54.217 56.100 0.075 0.000 0.853 23 R CB 2.733 33.086 30.300 0.088 0.000 1.171 23 R HN 0.575 8.799 8.270 0.110 0.111 0.449 24 G N 3.935 112.773 108.800 0.063 0.000 2.457 24 G HA2 0.120 4.329 3.960 0.085 0.000 0.316 24 G HA3 0.120 4.096 3.960 0.026 0.000 0.316 24 G C -1.139 173.815 174.900 0.091 0.000 1.030 24 G CA -0.329 44.810 45.100 0.065 0.000 1.073 24 G HN 0.248 8.564 8.290 0.043 0.000 0.430 25 V N 5.492 125.505 119.914 0.165 0.000 2.630 25 V HA 0.270 4.467 4.120 0.128 0.000 0.305 25 V C -1.209 175.024 176.094 0.232 0.000 1.046 25 V CA -1.270 61.142 62.300 0.188 0.000 0.934 25 V CB 2.908 34.866 31.823 0.225 0.000 1.003 25 V HN 0.563 8.884 8.190 0.218 0.000 0.451 26 M N 4.005 123.707 119.600 0.170 0.000 2.311 26 M HA 0.835 5.573 4.480 0.093 -0.203 0.325 26 M C -1.944 174.500 176.300 0.239 0.000 1.061 26 M CA -0.954 54.427 55.300 0.135 0.000 0.957 26 M CB 3.453 36.060 32.600 0.010 0.000 1.646 26 M HN -0.004 8.367 8.290 0.135 0.000 0.434 27 A N 2.723 125.789 122.820 0.410 0.000 2.549 27 A HA 0.527 5.080 4.320 0.231 -0.094 0.297 27 A C -1.465 176.413 177.584 0.491 0.000 1.061 27 A CA -0.831 51.439 52.037 0.389 0.000 0.690 27 A CB 3.497 22.712 19.000 0.357 0.000 1.287 27 A HN 0.389 8.845 8.150 0.510 0.000 0.402 28 S N 1.248 117.122 115.700 0.290 0.000 2.414 28 S HA -0.111 4.542 4.470 0.306 0.000 0.227 28 S C -0.240 174.581 174.600 0.367 0.000 1.022 28 S CA 2.132 60.501 58.200 0.282 0.000 0.958 28 S CB 0.512 63.797 63.200 0.141 0.000 0.797 28 S HN 0.316 9.058 8.310 0.185 -0.320 0.493 29 S N -3.652 112.084 115.700 0.060 0.000 2.810 29 S HA 0.229 4.542 4.470 -0.263 0.000 0.315 29 S C -0.148 173.416 174.600 -1.727 0.000 1.138 29 S CA -1.068 56.810 58.200 -0.537 0.000 0.889 29 S CB 3.105 66.123 63.200 -0.304 0.000 1.236 29 S HN -0.775 7.552 8.310 0.028 0.000 0.548 30 L N 2.417 122.430 121.223 -2.015 0.000 2.034 30 L HA -0.181 3.032 4.340 -1.879 0.000 0.203 30 L C 0.941 177.441 176.870 -0.617 0.000 1.074 30 L CA 3.584 57.536 54.840 -1.480 0.000 0.748 30 L CB 0.257 41.850 42.059 -0.777 0.000 0.905 30 L HN 0.482 7.889 8.230 -1.372 0.000 0.439 31 Q N -0.623 118.926 119.800 -0.419 0.000 2.096 31 Q HA -0.569 3.654 4.340 -0.196 0.000 0.208 31 Q C 1.651 177.541 176.000 -0.183 0.000 0.993 31 Q CA 4.054 59.717 55.803 -0.233 0.000 0.862 31 Q CB -0.813 27.825 28.738 -0.167 0.000 0.915 31 Q HN 0.538 8.547 8.270 -0.435 0.000 0.416 32 E N -1.481 118.606 120.200 -0.187 0.000 2.033 32 E HA -0.368 3.945 4.350 -0.062 0.000 0.199 32 E C 1.967 178.536 176.600 -0.052 0.000 1.011 32 E CA 2.875 59.221 56.400 -0.090 0.000 0.815 32 E CB -0.358 29.312 29.700 -0.050 0.000 0.755 32 E HN -0.266 7.946 8.360 -0.247 -0.000 0.451 33 L N -0.333 120.854 121.223 -0.060 0.000 1.951 33 L HA -0.382 4.031 4.340 0.123 0.000 0.222 33 L C 1.815 178.675 176.870 -0.017 0.000 1.078 33 L CA 3.318 58.176 54.840 0.030 0.000 0.778 33 L CB -0.442 41.647 42.059 0.051 0.000 0.893 33 L HN -0.920 7.220 8.230 -0.149 0.000 0.436 34 I N -1.882 118.630 120.570 -0.097 0.000 2.121 34 I HA -0.690 3.435 4.170 -0.075 0.000 0.243 34 I C 2.049 178.146 176.117 -0.033 0.000 1.047 34 I CA 4.341 65.593 61.300 -0.080 0.000 1.308 34 I CB -0.479 37.455 38.000 -0.110 0.000 1.015 34 I HN -0.243 7.868 8.210 -0.166 0.000 0.410 35 S N -2.110 113.568 115.700 -0.036 0.000 2.370 35 S HA -0.388 4.073 4.470 -0.015 0.000 0.226 35 S C 1.929 176.533 174.600 0.008 0.000 1.033 35 S CA 3.790 61.981 58.200 -0.016 0.000 1.011 35 S CB -0.197 62.991 63.200 -0.021 0.000 0.852 35 S HN -0.377 7.902 8.310 -0.059 -0.005 0.457 36 K N 0.984 121.398 120.400 0.022 0.000 1.984 36 K HA -0.307 4.037 4.320 0.039 0.000 0.209 36 K C 2.230 178.863 176.600 0.055 0.000 1.046 36 K CA 3.180 59.495 56.287 0.046 0.000 0.934 36 K CB -0.018 32.526 32.500 0.074 0.000 0.717 36 K HN -0.242 7.914 8.250 0.015 0.103 0.438 37 T N 3.143 117.736 114.554 0.065 0.000 2.594 37 T HA -0.510 3.899 4.350 0.098 0.000 0.266 37 T C 1.856 176.590 174.700 0.057 0.000 1.070 37 T CA 4.604 66.750 62.100 0.076 0.000 1.166 37 T CB -0.255 68.658 68.868 0.074 0.000 0.862 37 T HN 0.097 8.269 8.240 0.064 0.106 0.436 38 L N -1.209 120.038 121.223 0.039 0.000 2.021 38 L HA -0.491 3.871 4.340 0.038 0.000 0.215 38 L C 2.091 178.982 176.870 0.034 0.000 1.074 38 L CA 3.822 58.682 54.840 0.033 0.000 0.760 38 L CB -0.574 41.497 42.059 0.020 0.000 0.889 38 L HN -0.546 7.702 8.230 0.030 0.000 0.433 39 D N -1.953 118.466 120.400 0.032 0.000 2.117 39 D HA -0.319 4.336 4.640 0.025 0.000 0.197 39 D C 2.033 178.354 176.300 0.036 0.000 0.987 39 D CA 3.201 57.219 54.000 0.030 0.000 0.829 39 D CB -0.115 40.702 40.800 0.028 0.000 0.961 39 D HN -0.591 7.725 8.370 0.030 0.073 0.460 40 A N -0.092 122.755 122.820 0.045 0.000 1.851 40 A HA -0.184 4.162 4.320 0.043 0.000 0.216 40 A C 1.717 179.329 177.584 0.045 0.000 1.195 40 A CA 2.754 54.821 52.037 0.049 0.000 0.622 40 A CB -0.191 18.848 19.000 0.065 0.000 0.831 40 A HN 0.032 8.133 8.150 0.050 0.078 0.444 41 L N -4.543 116.710 121.223 0.051 0.000 2.622 41 L HA -0.104 4.263 4.340 0.045 0.000 0.233 41 L C -0.594 176.300 176.870 0.040 0.000 1.156 41 L CA 0.059 54.928 54.840 0.048 0.000 0.866 41 L CB 0.313 42.406 42.059 0.057 0.000 0.980 41 L HN -0.145 8.119 8.230 0.057 0.000 0.448 42 V N -4.078 115.857 119.914 0.036 0.000 5.043 42 V HA -0.506 3.662 4.120 0.027 -0.032 0.267 42 V C -0.437 175.675 176.094 0.030 0.000 0.597 42 V CA 0.726 63.044 62.300 0.029 0.000 0.703 42 V CB -2.302 29.537 31.823 0.026 0.000 0.558 42 V HN -0.864 7.189 8.190 0.037 0.160 1.038 43 I N -1.676 118.914 120.570 0.034 0.000 2.775 43 I HA -0.285 3.909 4.170 0.041 0.000 0.290 43 I C 1.205 177.338 176.117 0.027 0.000 1.203 43 I CA 0.878 62.200 61.300 0.035 0.000 1.433 43 I CB 0.443 38.466 38.000 0.038 0.000 1.354 43 I HN -0.623 7.602 8.210 0.036 0.007 0.579 44 A N 6.838 129.674 122.820 0.026 0.000 1.859 44 A HA -0.293 4.038 4.320 0.018 0.000 0.217 44 A C 0.282 177.875 177.584 0.015 0.000 1.198 44 A CA 2.011 54.059 52.037 0.019 0.000 0.629 44 A CB -0.239 18.771 19.000 0.017 0.000 0.830 44 A HN 0.265 8.433 8.150 0.031 0.000 0.446 45 T N -4.618 109.944 114.554 0.014 0.000 2.923 45 T HA 0.008 4.363 4.350 0.008 0.000 0.281 45 T C 0.023 174.730 174.700 0.011 0.000 0.995 45 T CA -2.231 59.875 62.100 0.010 0.000 0.985 45 T CB 1.355 70.227 68.868 0.007 0.000 1.114 45 T HN -0.372 7.878 8.240 0.017 0.000 0.548 46 G N -0.439 108.365 108.800 0.007 0.000 2.673 46 G HA2 0.129 4.094 3.960 0.008 0.000 0.208 46 G HA3 0.129 4.090 3.960 0.002 0.000 0.208 46 G C -0.444 174.458 174.900 0.003 0.000 1.128 46 G CA -0.042 45.061 45.100 0.005 0.000 0.805 46 G HN 0.101 8.394 8.290 0.004 0.000 0.526 47 L N 4.413 125.637 121.223 0.001 0.000 2.774 47 L HA -0.056 4.282 4.340 -0.003 0.000 0.279 47 L C -1.365 175.507 176.870 0.004 0.000 1.137 47 L CA 1.315 56.155 54.840 -0.000 0.000 1.021 47 L CB -1.580 40.479 42.059 -0.001 0.000 1.366 47 L HN -0.634 7.597 8.230 0.002 0.000 0.471 48 V N -0.876 119.040 119.914 0.003 0.000 3.181 48 V HA 0.776 5.007 4.120 0.014 -0.103 0.308 48 V C -1.112 174.986 176.094 0.006 0.000 1.214 48 V CA -3.079 59.228 62.300 0.011 0.000 1.053 48 V CB 3.670 35.505 31.823 0.019 0.000 1.069 48 V HN -0.509 7.679 8.190 -0.002 0.000 0.441 49 T N 3.413 117.977 114.554 0.017 0.000 2.840 49 T HA 0.318 4.665 4.350 -0.004 0.000 0.287 49 T C -1.912 172.799 174.700 0.019 0.000 0.991 49 T CA -0.429 61.678 62.100 0.013 0.000 0.964 49 T CB 1.916 70.797 68.868 0.023 0.000 0.954 49 T HN 0.395 8.652 8.240 0.029 0.000 0.438 50 L N 9.063 130.277 121.223 -0.016 0.000 2.275 50 L HA 0.423 4.913 4.340 0.007 -0.145 0.288 50 L C -1.567 175.288 176.870 -0.024 0.000 1.046 50 L CA -0.631 54.185 54.840 -0.039 0.000 0.805 50 L CB 1.990 43.961 42.059 -0.146 0.000 1.193 50 L HN 0.563 8.772 8.230 -0.033 0.000 0.426 51 V N -0.694 119.247 119.914 0.046 0.000 3.156 51 V HA 0.666 4.943 4.120 0.041 -0.132 0.310 51 V C -1.854 174.349 176.094 0.182 0.000 1.234 51 V CA -3.367 58.977 62.300 0.074 0.000 1.065 51 V CB 4.085 35.942 31.823 0.057 0.000 1.088 51 V HN 0.677 8.921 8.190 0.091 0.000 0.451 52 L N -1.538 119.760 121.223 0.125 0.000 2.349 52 L HA 0.106 4.674 4.340 0.379 0.000 0.275 52 L C 0.031 176.961 176.870 0.099 0.000 1.115 52 L CA -0.343 54.598 54.840 0.169 0.000 0.820 52 L CB 0.304 42.415 42.059 0.087 0.000 1.135 52 L HN -0.155 8.064 8.230 0.026 0.027 0.445 53 E N 1.118 121.404 120.200 0.143 0.000 2.416 53 E HA -0.228 4.425 4.350 0.504 0.000 0.189 53 E C -0.112 176.655 176.600 0.278 0.000 1.091 53 E CA 0.778 57.288 56.400 0.185 0.000 0.889 53 E CB -0.179 29.279 29.700 -0.402 0.000 1.015 53 E HN -0.352 8.074 8.360 0.110 0.000 0.479 54 E N -2.873 117.423 120.200 0.159 0.000 2.288 54 E HA -0.117 4.363 4.350 0.216 0.000 0.200 54 E C 0.008 176.625 176.600 0.027 0.000 0.880 54 E CA 1.596 58.076 56.400 0.134 0.000 0.971 54 E CB 0.331 30.065 29.700 0.056 0.000 0.954 54 E HN 0.050 8.311 8.360 0.048 0.127 0.489 55 D N -3.085 117.095 120.400 -0.368 0.000 2.473 55 D HA 0.123 4.368 4.640 -0.659 0.000 0.242 55 D C 0.356 175.644 176.300 -1.687 0.000 1.106 55 D CA 0.591 54.135 54.000 -0.759 0.000 0.854 55 D CB 2.557 43.142 40.800 -0.359 0.000 1.192 55 D HN -0.180 8.002 8.370 -0.313 0.000 0.503 56 G N -0.551 107.353 108.800 -1.492 0.000 2.167 56 G HA2 -0.230 3.174 3.960 -1.147 0.000 0.194 56 G HA3 -0.230 2.686 3.960 -1.740 0.000 0.194 56 G C -1.526 173.090 174.900 -0.473 0.000 1.027 56 G CA 0.018 44.304 45.100 -1.358 0.000 0.717 56 G HN -0.583 7.182 8.290 -0.876 0.000 0.501 57 T N 1.000 115.381 114.554 -0.288 0.000 2.729 57 T HA -0.097 4.172 4.350 -0.134 0.000 0.296 57 T C -0.597 174.099 174.700 -0.006 0.000 0.928 57 T CA -0.035 61.999 62.100 -0.110 0.000 1.045 57 T CB 0.671 69.514 68.868 -0.041 0.000 0.902 57 T HN -0.516 7.544 8.240 -0.300 0.000 0.500 58 V N 9.236 129.141 119.914 -0.015 0.000 2.493 58 V HA -0.231 4.087 4.120 0.014 -0.189 0.292 58 V C -0.704 175.420 176.094 0.050 0.000 1.016 58 V CA 0.510 62.816 62.300 0.011 0.000 1.097 58 V CB 0.721 32.542 31.823 -0.004 0.000 0.947 58 V HN 0.531 8.696 8.190 -0.042 0.000 0.479 59 V N 10.309 130.256 119.914 0.055 0.000 2.284 59 V HA -0.067 4.208 4.120 0.259 0.000 0.260 59 V C -1.253 174.859 176.094 0.030 0.000 1.084 59 V CA 0.109 62.478 62.300 0.114 0.000 0.894 59 V CB -0.685 31.160 31.823 0.036 0.000 1.119 59 V HN -0.015 8.177 8.190 0.004 0.000 0.484 60 D N 4.582 125.007 120.400 0.043 0.000 2.538 60 D HA 0.163 4.785 4.640 -0.030 0.000 0.231 60 D C -1.042 175.267 176.300 0.014 0.000 1.229 60 D CA -0.783 53.217 54.000 -0.000 0.000 0.828 60 D CB 1.001 41.793 40.800 -0.013 0.000 1.035 60 D HN 0.069 8.479 8.370 0.066 0.000 0.495 61 T N -3.464 111.133 114.554 0.072 0.000 2.861 61 T HA 0.250 4.622 4.350 0.037 0.000 0.287 61 T C 0.011 174.782 174.700 0.118 0.000 1.003 61 T CA -1.319 60.832 62.100 0.086 0.000 0.977 61 T CB 3.187 72.122 68.868 0.111 0.000 0.996 61 T HN -0.704 7.539 8.240 0.127 0.073 0.448 62 E N 3.935 124.175 120.200 0.067 0.000 2.112 62 E HA -0.313 4.059 4.350 0.038 0.000 0.190 62 E C 1.310 178.015 176.600 0.175 0.000 0.979 62 E CA 3.104 59.548 56.400 0.074 0.000 0.814 62 E CB 0.048 29.752 29.700 0.007 0.000 0.762 62 E HN 0.729 9.112 8.360 0.040 0.000 0.460 63 E N -0.874 119.416 120.200 0.150 0.000 2.153 63 E HA -0.259 4.175 4.350 0.140 0.000 0.194 63 E C 1.016 177.756 176.600 0.234 0.000 0.988 63 E CA 2.474 58.970 56.400 0.160 0.000 0.811 63 E CB -0.800 28.971 29.700 0.119 0.000 0.746 63 E HN 0.238 8.667 8.360 0.115 0.000 0.466 64 F N -1.596 118.401 119.950 0.079 0.000 2.416 64 F HA -0.068 4.488 4.527 0.047 0.000 0.296 64 F C 0.531 176.390 175.800 0.099 0.000 1.099 64 F CA -0.179 57.862 58.000 0.068 0.000 1.427 64 F CB 0.383 39.409 39.000 0.043 0.000 1.079 64 F HN -0.464 8.013 8.300 0.335 0.024 0.536 65 F N -0.586 119.314 119.950 -0.083 0.000 2.512 65 F HA -0.198 4.131 4.527 -0.330 0.000 0.296 65 F C 0.497 176.240 175.800 -0.096 0.000 1.110 65 F CA 1.706 59.591 58.000 -0.191 0.000 1.446 65 F CB 0.713 39.612 39.000 -0.169 0.000 1.092 65 F HN -0.716 7.632 8.300 0.317 0.142 0.554 66 Q N -3.344 116.549 119.800 0.155 0.000 2.432 66 Q HA -0.015 4.385 4.340 0.100 0.000 0.205 66 Q C 0.527 176.518 176.000 -0.015 0.000 0.945 66 Q CA 1.372 57.236 55.803 0.103 0.000 0.924 66 Q CB 0.391 29.234 28.738 0.174 0.000 1.016 66 Q HN -0.220 8.156 8.270 0.232 0.032 0.503 67 T N -5.314 109.203 114.554 -0.061 0.000 3.031 67 T HA -0.059 4.282 4.350 -0.013 0.000 0.254 67 T C 0.657 175.282 174.700 -0.126 0.000 1.060 67 T CA 0.516 62.583 62.100 -0.055 0.000 1.135 67 T CB 0.543 69.419 68.868 0.013 0.000 0.896 67 T HN -0.866 7.163 8.240 -0.074 0.166 0.472 68 L N 1.903 122.972 121.223 -0.257 0.000 2.578 68 L HA -0.176 4.040 4.340 -0.206 0.000 0.279 68 L C 0.844 177.661 176.870 -0.088 0.000 1.227 68 L CA 0.468 55.171 54.840 -0.228 0.000 0.900 68 L CB 0.005 41.870 42.059 -0.323 0.000 1.144 68 L HN -0.788 7.232 8.230 -0.350 0.000 0.496 69 G N 2.607 111.375 108.800 -0.053 0.000 2.525 69 G HA2 0.025 3.964 3.960 -0.035 0.000 0.276 69 G HA3 0.025 3.960 3.960 -0.042 0.000 0.276 69 G C -1.280 173.616 174.900 -0.005 0.000 1.388 69 G CA -0.799 44.283 45.100 -0.031 0.000 1.050 69 G HN 0.045 8.291 8.290 -0.072 0.000 0.520 70 D N -1.667 118.687 120.400 -0.077 0.000 2.329 70 D HA -0.325 4.138 4.640 -0.296 0.000 0.246 70 D C 0.301 176.520 176.300 -0.136 0.000 1.111 70 D CA -0.258 53.639 54.000 -0.172 0.000 0.941 70 D CB 1.211 41.906 40.800 -0.174 0.000 1.169 70 D HN -0.192 8.134 8.370 -0.073 0.000 0.441 71 N N -1.963 116.620 118.700 -0.195 0.000 2.705 71 N HA -0.435 4.234 4.740 -0.119 0.000 0.255 71 N C -1.454 174.000 175.510 -0.094 0.000 1.008 71 N CA 1.343 54.319 53.050 -0.124 0.000 0.742 71 N CB -1.062 37.353 38.487 -0.120 0.000 0.906 71 N HN 0.177 8.253 8.380 -0.348 0.095 0.541 72 T N 0.346 114.880 114.554 -0.033 0.000 2.761 72 T HA -0.017 4.209 4.350 -0.207 0.000 0.296 72 T C -0.600 173.742 174.700 -0.596 0.000 0.934 72 T CA 0.689 62.614 62.100 -0.291 0.000 1.091 72 T CB 0.654 69.294 68.868 -0.380 0.000 0.896 72 T HN -0.809 7.555 8.240 0.208 0.000 0.515 73 H N 8.528 127.306 119.070 -0.486 0.000 2.803 73 H HA -0.177 4.327 4.556 -0.256 -0.102 0.330 73 H C -1.785 173.277 175.328 -0.443 0.000 1.057 73 H CA 0.485 56.326 56.048 -0.345 0.000 1.458 73 H CB 0.825 30.519 29.762 -0.113 0.000 1.470 73 H HN 0.602 8.791 8.280 -0.150 0.000 0.560 74 F N 3.935 123.998 119.950 0.187 0.000 2.611 74 F HA 0.436 5.085 4.527 0.037 -0.100 0.324 74 F C -1.569 174.238 175.800 0.011 0.000 1.061 74 F CA -2.212 55.826 58.000 0.063 0.000 0.954 74 F CB 4.503 43.548 39.000 0.075 0.000 1.301 74 F HN -0.235 8.164 8.300 0.307 0.085 0.482 75 M N 1.287 121.060 119.600 0.289 0.000 2.204 75 M HA 0.599 5.435 4.480 0.142 -0.271 0.293 75 M C -2.035 174.374 176.300 0.182 0.000 0.994 75 M CA -1.490 53.934 55.300 0.206 0.000 0.925 75 M CB 3.564 36.352 32.600 0.314 0.000 1.577 75 M HN 0.928 9.320 8.290 0.340 0.102 0.439 76 I N 6.672 127.329 120.570 0.145 0.000 2.385 76 I HA 0.461 4.846 4.170 0.097 -0.157 0.294 76 I C -1.777 174.414 176.117 0.124 0.000 0.988 76 I CA -2.023 59.346 61.300 0.116 0.000 1.265 76 I CB 2.545 40.606 38.000 0.101 0.000 1.388 76 I HN -0.300 7.992 8.210 0.137 0.000 0.480 77 L N 7.607 128.889 121.223 0.098 0.000 2.431 77 L HA 0.373 4.773 4.340 0.100 0.000 0.266 77 L C -1.440 175.459 176.870 0.048 0.000 0.978 77 L CA -1.215 53.676 54.840 0.084 0.000 0.822 77 L CB 3.556 45.668 42.059 0.088 0.000 1.310 77 L HN 0.183 8.460 8.230 0.079 0.000 0.409 78 E N 1.179 121.394 120.200 0.025 0.000 2.359 78 E HA 0.067 4.427 4.350 0.017 0.000 0.255 78 E C 0.286 176.885 176.600 -0.002 0.000 1.191 78 E CA -1.103 55.302 56.400 0.008 0.000 0.952 78 E CB 1.128 30.824 29.700 -0.006 0.000 1.152 78 E HN 0.255 8.623 8.360 0.013 0.000 0.496 79 K N 2.537 122.935 120.400 -0.004 0.000 1.985 79 K HA -0.342 3.977 4.320 -0.001 0.000 0.234 79 K C 0.062 176.654 176.600 -0.013 0.000 1.140 79 K CA 1.535 57.819 56.287 -0.006 0.000 1.141 79 K CB -1.490 31.007 32.500 -0.005 0.000 1.165 79 K HN 0.476 8.725 8.250 -0.002 0.000 0.301 80 G N 4.112 112.904 108.800 -0.013 0.000 2.263 80 G HA2 -0.174 3.779 3.960 -0.011 0.000 0.207 80 G HA3 -0.174 3.770 3.960 -0.026 0.000 0.207 80 G C -1.142 173.739 174.900 -0.032 0.000 1.072 80 G CA -0.283 44.805 45.100 -0.020 0.000 0.800 80 G HN 0.298 8.564 8.290 -0.005 0.021 0.491 81 Q N -1.297 118.492 119.800 -0.017 0.000 2.340 81 Q HA 0.324 4.642 4.340 -0.036 0.000 0.276 81 Q C -2.171 173.848 176.000 0.032 0.000 1.048 81 Q CA -0.943 54.848 55.803 -0.020 0.000 0.832 81 Q CB 4.736 33.441 28.738 -0.054 0.000 1.373 81 Q HN -0.420 7.849 8.270 -0.002 0.000 0.409 82 K N -0.609 119.820 120.400 0.047 0.000 2.295 82 K HA 0.313 4.707 4.320 0.123 0.000 0.239 82 K C -1.206 175.487 176.600 0.155 0.000 0.991 82 K CA -1.397 54.955 56.287 0.109 0.000 0.845 82 K CB 1.378 33.939 32.500 0.100 0.000 1.197 82 K HN -0.060 8.202 8.250 0.021 0.000 0.441 83 W N 1.363 122.677 121.300 0.024 0.000 2.184 83 W HA -0.012 4.669 4.660 0.035 0.000 0.338 83 W C -1.308 175.226 176.519 0.024 0.000 1.257 83 W CA 0.272 57.634 57.345 0.027 0.000 1.243 83 W CB 0.635 30.110 29.460 0.025 0.000 1.122 83 W HN -0.055 8.351 8.180 0.377 0.000 0.585 84 M N 4.322 123.087 119.600 -1.391 0.000 2.433 84 M HA 0.396 4.197 4.480 -1.133 0.000 0.290 84 M C -2.419 172.693 176.300 -1.980 0.000 1.173 84 M CA -2.940 51.518 55.300 -1.402 0.000 0.905 84 M CB 3.119 35.375 32.600 -0.573 0.000 1.692 84 M HN 0.333 7.647 8.290 -1.627 0.000 0.462 85 P HA 0.159 4.407 4.420 -0.287 0.000 0.282 85 P C -0.745 176.387 177.300 -0.279 0.000 1.286 85 P CA -1.122 61.658 63.100 -0.534 0.000 0.777 85 P CB 0.650 32.303 31.700 -0.079 0.000 1.184 86 S N -0.108 115.548 115.700 -0.074 0.000 2.465 86 S HA -0.134 4.295 4.470 -0.068 0.000 0.280 86 S C 0.655 175.225 174.600 -0.050 0.000 1.232 86 S CA 0.925 59.099 58.200 -0.044 0.000 1.066 86 S CB -0.135 63.078 63.200 0.021 0.000 0.929 86 S HN 0.133 8.456 8.310 0.022 0.000 0.494 87 G N 3.931 112.691 108.800 -0.066 0.000 2.474 87 G HA2 -0.053 3.871 3.960 -0.060 0.000 0.233 87 G HA3 -0.053 3.876 3.960 -0.051 0.000 0.233 87 G C -0.602 174.283 174.900 -0.025 0.000 1.278 87 G CA -1.435 43.635 45.100 -0.051 0.000 0.861 87 G HN 0.174 8.417 8.290 -0.078 0.000 0.567 88 P HA -0.035 4.383 4.420 -0.003 0.000 0.223 88 P C -1.057 176.238 177.300 -0.008 0.000 1.151 88 P CA 0.454 63.549 63.100 -0.009 0.000 0.787 88 P CB 0.408 32.103 31.700 -0.007 0.000 0.788 89 S N -2.678 113.015 115.700 -0.012 0.000 2.597 89 S HA 0.049 4.515 4.470 -0.008 0.000 0.274 89 S C -1.708 172.885 174.600 -0.013 0.000 1.132 89 S CA -0.618 57.576 58.200 -0.010 0.000 0.835 89 S CB 1.395 64.591 63.200 -0.007 0.000 1.092 89 S HN -0.679 7.581 8.310 -0.017 0.040 0.457 90 S N 1.616 117.309 115.700 -0.011 0.000 2.601 90 S HA 0.311 4.772 4.470 -0.015 0.000 0.312 90 S C -0.627 173.967 174.600 -0.010 0.000 1.107 90 S CA -0.298 57.895 58.200 -0.012 0.000 1.129 90 S CB -0.511 62.682 63.200 -0.012 0.000 0.982 90 S HN 0.298 8.603 8.310 -0.009 0.000 0.469 91 G N 0.000 108.794 108.800 -0.009 0.000 5.446 91 G HA2 0.000 nan 3.960 nan 0.000 0.244 91 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 91 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 91 G HN 0.000 8.283 8.290 -0.011 0.000 0.925