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 2yuw_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTSP PTLLTVDSVT DTTVTMRWRP PDHIGAAGLD GYVLEYCFEG DATA SEQUENCE TEDWIVANKD LIDKTKFTIT GLPTDAKIFV RVKAVNAAGA SEPKYYSQPI DATA SEQUENCE LVKESGPSSG 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 S N 0.814 116.509 115.700 -0.009 0.000 2.931 2 S HA -0.155 4.310 4.470 -0.009 0.000 0.342 2 S C -0.035 174.559 174.600 -0.010 0.000 1.220 2 S CA 0.483 58.678 58.200 -0.009 0.000 1.045 2 S CB 0.366 63.560 63.200 -0.011 0.000 0.758 2 S HN 0.041 8.346 8.310 -0.008 0.000 0.508 3 S N 5.280 120.974 115.700 -0.010 0.000 2.552 3 S HA 0.168 4.632 4.470 -0.010 0.000 0.314 3 S C -0.577 174.016 174.600 -0.011 0.000 1.099 3 S CA -0.038 58.156 58.200 -0.010 0.000 1.070 3 S CB 0.036 63.231 63.200 -0.009 0.000 0.998 3 S HN 0.292 8.597 8.310 -0.009 0.000 0.474 4 G N 4.508 113.301 108.800 -0.012 0.000 2.897 4 G HA2 -0.073 3.880 3.960 -0.012 0.000 0.392 4 G HA3 -0.073 3.880 3.960 -0.012 0.000 0.392 4 G C -1.823 173.069 174.900 -0.014 0.000 1.263 4 G CA -0.245 44.847 45.100 -0.013 0.000 1.185 4 G HN 0.299 8.582 8.290 -0.012 0.000 0.573 5 S N 2.111 117.802 115.700 -0.015 0.000 2.759 5 S HA 0.192 4.651 4.470 -0.019 0.000 0.310 5 S C -0.301 174.289 174.600 -0.017 0.000 1.123 5 S CA -1.467 56.723 58.200 -0.017 0.000 0.959 5 S CB 2.664 65.853 63.200 -0.017 0.000 1.172 5 S HN -0.226 8.076 8.310 -0.014 0.000 0.539 6 S N 2.581 118.269 115.700 -0.019 0.000 2.509 6 S HA -0.077 4.383 4.470 -0.017 0.000 0.287 6 S C 0.919 175.513 174.600 -0.011 0.000 1.248 6 S CA 0.968 59.157 58.200 -0.017 0.000 1.089 6 S CB 0.138 63.325 63.200 -0.022 0.000 0.900 6 S HN 0.481 8.777 8.310 -0.022 0.000 0.496 7 G N 3.362 112.157 108.800 -0.008 0.000 3.026 7 G HA2 0.045 4.002 3.960 -0.006 0.000 0.208 7 G HA3 0.045 4.001 3.960 -0.006 0.000 0.208 7 G C -0.499 174.405 174.900 0.006 0.000 1.169 7 G CA -0.171 44.926 45.100 -0.004 0.000 0.788 7 G HN 0.430 8.714 8.290 -0.009 0.000 0.533 8 T N -0.376 114.184 114.554 0.010 0.000 2.862 8 T HA 0.107 4.482 4.350 0.042 0.000 0.276 8 T C -1.376 173.341 174.700 0.029 0.000 0.974 8 T CA -0.653 61.464 62.100 0.029 0.000 0.966 8 T CB 1.604 70.489 68.868 0.029 0.000 1.072 8 T HN -0.770 7.374 8.240 0.002 0.098 0.538 9 S N 1.675 117.403 115.700 0.047 0.000 2.541 9 S HA 0.271 4.755 4.470 0.023 0.000 0.283 9 S C -1.904 172.713 174.600 0.029 0.000 1.196 9 S CA -2.548 55.673 58.200 0.037 0.000 1.062 9 S CB 0.754 63.984 63.200 0.050 0.000 1.009 9 S HN 0.165 8.514 8.310 0.065 0.000 0.502 10 P HA 0.180 4.586 4.420 -0.024 0.000 0.273 10 P C -2.181 175.100 177.300 -0.032 0.000 1.250 10 P CA -1.596 61.490 63.100 -0.024 0.000 0.793 10 P CB -0.656 31.016 31.700 -0.046 0.000 1.011 11 P HA 0.098 4.476 4.420 -0.070 0.000 0.271 11 P C -0.329 176.918 177.300 -0.089 0.000 1.233 11 P CA -0.408 62.612 63.100 -0.134 0.000 0.764 11 P CB 0.210 31.681 31.700 -0.382 0.000 0.825 12 T N 0.819 115.357 114.554 -0.028 0.000 2.889 12 T HA 0.158 4.480 4.350 -0.046 0.000 0.278 12 T C 0.012 174.712 174.700 -0.001 0.000 0.995 12 T CA -2.113 59.974 62.100 -0.022 0.000 0.966 12 T CB 2.603 71.465 68.868 -0.010 0.000 1.237 12 T HN -0.407 7.833 8.240 0.000 0.000 0.591 13 L N -2.802 118.409 121.223 -0.020 0.000 3.677 13 L HA -0.277 4.041 4.340 -0.036 0.000 0.464 13 L C -1.386 175.477 176.870 -0.011 0.000 1.278 13 L CA 0.018 54.848 54.840 -0.017 0.000 0.806 13 L CB -1.493 40.570 42.059 0.007 0.000 1.610 13 L HN 0.184 8.395 8.230 -0.031 0.000 0.867 14 L N 0.437 121.609 121.223 -0.085 0.000 2.283 14 L HA 0.278 4.791 4.340 0.063 -0.135 0.287 14 L C -0.622 176.093 176.870 -0.258 0.000 1.073 14 L CA -0.048 54.730 54.840 -0.103 0.000 0.822 14 L CB -0.520 41.434 42.059 -0.174 0.000 1.186 14 L HN -0.352 7.803 8.230 -0.124 0.000 0.436 15 T N 7.039 121.600 114.554 0.011 0.000 2.868 15 T HA 0.252 4.756 4.350 0.257 0.000 0.306 15 T C -1.803 173.086 174.700 0.316 0.000 1.224 15 T CA -0.924 61.289 62.100 0.189 0.000 1.012 15 T CB 4.695 73.638 68.868 0.125 0.000 1.221 15 T HN -0.072 8.228 8.240 0.101 0.000 0.499 16 V N 4.391 124.528 119.914 0.371 0.000 2.488 16 V HA -0.132 4.117 4.120 0.215 0.000 0.277 16 V C -0.435 175.728 176.094 0.115 0.000 1.046 16 V CA 0.725 63.148 62.300 0.205 0.000 0.986 16 V CB 0.138 32.026 31.823 0.109 0.000 0.989 16 V HN 0.081 8.554 8.190 0.471 0.000 0.475 17 D N 8.759 129.206 120.400 0.078 0.000 2.146 17 D HA -0.033 4.627 4.640 0.034 0.000 0.209 17 D C -0.515 175.797 176.300 0.020 0.000 0.973 17 D CA 1.438 55.458 54.000 0.034 0.000 0.860 17 D CB 0.963 41.766 40.800 0.005 0.000 1.015 17 D HN 0.319 8.743 8.370 0.090 0.000 0.465 18 S N -3.399 112.310 115.700 0.015 0.000 2.579 18 S HA 0.131 4.603 4.470 0.002 0.000 0.272 18 S C -2.629 171.971 174.600 -0.001 0.000 1.141 18 S CA -0.482 57.719 58.200 0.002 0.000 0.843 18 S CB 1.764 64.958 63.200 -0.010 0.000 1.122 18 S HN -0.747 7.577 8.310 0.022 0.000 0.468 19 V N 1.923 121.832 119.914 -0.009 0.000 2.709 19 V HA 0.264 4.375 4.120 -0.014 0.000 0.308 19 V C -1.227 174.856 176.094 -0.019 0.000 1.062 19 V CA -1.280 61.010 62.300 -0.016 0.000 0.901 19 V CB 3.310 35.120 31.823 -0.022 0.000 1.003 19 V HN 0.583 8.767 8.190 -0.010 0.000 0.425 20 T N 6.655 121.196 114.554 -0.022 0.000 2.971 20 T HA 0.226 4.565 4.350 -0.020 0.000 0.304 20 T C -0.973 173.715 174.700 -0.020 0.000 1.038 20 T CA -1.054 61.034 62.100 -0.021 0.000 1.007 20 T CB 2.943 71.797 68.868 -0.024 0.000 1.055 20 T HN 0.466 8.692 8.240 -0.023 0.000 0.451 21 D N 2.406 122.796 120.400 -0.017 0.000 2.292 21 D HA -0.343 4.520 4.640 -0.013 -0.230 0.205 21 D C 1.021 177.315 176.300 -0.009 0.000 0.994 21 D CA 3.314 57.306 54.000 -0.013 0.000 0.897 21 D CB -0.097 40.697 40.800 -0.010 0.000 0.907 21 D HN 0.382 8.742 8.370 -0.017 0.000 0.467 22 T N -8.277 106.268 114.554 -0.014 0.000 2.814 22 T HA -0.117 4.227 4.350 -0.010 0.000 0.254 22 T C 0.053 174.740 174.700 -0.021 0.000 1.037 22 T CA 2.277 64.367 62.100 -0.016 0.000 1.143 22 T CB 0.738 69.593 68.868 -0.021 0.000 0.866 22 T HN -0.305 7.866 8.240 -0.017 0.058 0.431 23 T N -4.705 109.832 114.554 -0.030 0.000 2.816 23 T HA 0.393 4.778 4.350 -0.038 -0.058 0.299 23 T C -2.153 172.526 174.700 -0.036 0.000 1.230 23 T CA -2.801 59.275 62.100 -0.041 0.000 1.007 23 T CB 3.161 71.992 68.868 -0.063 0.000 1.289 23 T HN -0.885 7.337 8.240 -0.029 0.000 0.508 24 V N -4.831 115.063 119.914 -0.034 0.000 2.628 24 V HA 0.456 4.568 4.120 -0.014 0.000 0.306 24 V C -1.615 174.482 176.094 0.006 0.000 1.045 24 V CA -2.598 59.695 62.300 -0.011 0.000 0.905 24 V CB 2.521 34.343 31.823 -0.001 0.000 0.997 24 V HN -0.240 7.924 8.190 -0.045 0.000 0.436 25 T N 6.700 121.266 114.554 0.019 0.000 2.824 25 T HA 0.504 5.010 4.350 0.027 -0.139 0.280 25 T C -0.969 173.789 174.700 0.096 0.000 0.995 25 T CA -0.536 61.585 62.100 0.034 0.000 1.009 25 T CB 1.837 70.703 68.868 -0.003 0.000 0.955 25 T HN 0.658 8.906 8.240 0.014 0.000 0.452 26 M N 4.406 124.100 119.600 0.157 0.000 2.263 26 M HA 0.399 5.001 4.480 0.203 0.000 0.295 26 M C -2.320 174.083 176.300 0.172 0.000 1.028 26 M CA -1.564 53.876 55.300 0.234 0.000 0.921 26 M CB 3.665 36.484 32.600 0.365 0.000 1.601 26 M HN 0.992 9.376 8.290 0.156 0.000 0.440 27 R N 0.880 121.450 120.500 0.116 0.000 2.832 27 R HA 0.820 5.086 4.340 -0.347 -0.135 0.271 27 R C -2.196 174.161 176.300 0.095 0.000 0.996 27 R CA -1.917 54.135 56.100 -0.079 0.000 0.977 27 R CB 3.374 33.610 30.300 -0.106 0.000 1.168 27 R HN 0.326 8.690 8.270 0.157 0.000 0.482 28 W N -2.571 118.696 121.300 -0.057 0.000 3.066 28 W HA 0.672 5.473 4.660 -0.082 -0.190 0.330 28 W C -2.972 173.473 176.519 -0.123 0.000 1.253 28 W CA -1.269 56.016 57.345 -0.100 0.000 1.187 28 W CB 1.814 31.190 29.460 -0.140 0.000 1.434 28 W HN -0.042 7.742 8.180 -0.660 0.000 0.572 29 R N -0.119 120.493 120.500 0.185 0.000 2.604 29 R HA 0.564 4.904 4.340 -0.000 0.000 0.287 29 R C -1.872 174.513 176.300 0.140 0.000 0.970 29 R CA -3.846 52.304 56.100 0.084 0.000 0.946 29 R CB 0.677 30.997 30.300 0.034 0.000 1.127 29 R HN -0.070 8.326 8.270 0.210 0.000 0.473 30 P HA 0.160 4.670 4.420 0.149 0.000 0.273 30 P C -1.690 175.661 177.300 0.086 0.000 1.250 30 P CA -1.357 61.817 63.100 0.122 0.000 0.793 30 P CB -0.255 31.527 31.700 0.137 0.000 1.011 31 P HA 0.031 4.481 4.420 0.049 0.000 0.272 31 P C -0.004 177.307 177.300 0.019 0.000 1.223 31 P CA -0.924 62.215 63.100 0.066 0.000 0.784 31 P CB 0.760 32.515 31.700 0.093 0.000 0.923 32 D N -0.876 119.520 120.400 -0.007 0.000 2.182 32 D HA -0.217 4.340 4.640 -0.139 0.000 0.201 32 D C -0.385 175.718 176.300 -0.328 0.000 0.986 32 D CA 2.193 56.121 54.000 -0.119 0.000 0.847 32 D CB 0.308 41.085 40.800 -0.038 0.000 0.942 32 D HN 0.161 8.544 8.370 0.023 0.000 0.467 33 H N -4.785 114.305 119.070 0.033 0.000 2.990 33 H HA 0.246 4.820 4.556 0.030 0.000 0.343 33 H C -1.767 173.580 175.328 0.033 0.000 1.270 33 H CA -0.708 55.357 56.048 0.029 0.000 1.118 33 H CB 3.022 32.796 29.762 0.019 0.000 1.861 33 H HN -0.591 7.720 8.280 0.097 0.027 0.544 34 I N -0.861 119.817 120.570 0.180 0.000 2.509 34 I HA 0.120 4.343 4.170 0.088 0.000 0.293 34 I C -0.069 176.089 176.117 0.069 0.000 1.020 34 I CA -1.663 59.696 61.300 0.099 0.000 1.088 34 I CB 2.226 40.269 38.000 0.071 0.000 1.267 34 I HN 0.109 8.458 8.210 0.231 0.000 0.430 35 G N 3.010 111.835 108.800 0.040 0.000 2.554 35 G HA2 -0.118 3.851 3.960 0.015 0.000 0.238 35 G HA3 -0.118 3.847 3.960 0.009 0.000 0.238 35 G C -0.098 174.809 174.900 0.011 0.000 1.259 35 G CA -0.479 44.632 45.100 0.018 0.000 0.843 35 G HN -0.321 7.992 8.290 0.038 0.000 0.582 36 A N 2.885 125.707 122.820 0.003 0.000 1.859 36 A HA -0.349 3.973 4.320 0.004 0.000 0.218 36 A C 2.036 179.620 177.584 -0.001 0.000 1.209 36 A CA 2.607 54.645 52.037 0.000 0.000 0.639 36 A CB -0.135 18.862 19.000 -0.005 0.000 0.835 36 A HN 0.222 8.371 8.150 -0.002 0.000 0.450 37 A N -1.859 120.958 122.820 -0.006 0.000 1.915 37 A HA -0.212 4.103 4.320 -0.009 0.000 0.220 37 A C 0.243 177.821 177.584 -0.010 0.000 1.198 37 A CA 1.346 53.377 52.037 -0.009 0.000 0.647 37 A CB 0.065 19.057 19.000 -0.014 0.000 0.825 37 A HN -0.085 8.062 8.150 -0.007 0.000 0.456 38 G N -5.388 103.406 108.800 -0.010 0.000 2.592 38 G HA2 -0.208 3.810 3.960 -0.003 0.000 0.685 38 G HA3 -0.208 3.743 3.960 -0.015 0.000 0.685 38 G C -2.575 172.306 174.900 -0.031 0.000 1.278 38 G CA -0.871 44.221 45.100 -0.013 0.000 0.822 38 G HN -1.013 7.194 8.290 -0.007 0.079 0.652 39 L N 0.433 121.632 121.223 -0.040 0.000 2.331 39 L HA 0.131 4.601 4.340 -0.084 -0.179 0.278 39 L C -1.053 175.732 176.870 -0.141 0.000 1.106 39 L CA -0.161 54.626 54.840 -0.089 0.000 0.824 39 L CB 1.420 43.430 42.059 -0.081 0.000 1.142 39 L HN 0.177 8.394 8.230 -0.022 0.000 0.443 40 D N 7.577 127.874 120.400 -0.172 0.000 2.485 40 D HA 0.147 4.704 4.640 -0.139 0.000 0.229 40 D C 0.146 176.283 176.300 -0.272 0.000 1.101 40 D CA -1.141 52.758 54.000 -0.169 0.000 0.906 40 D CB -0.534 40.204 40.800 -0.103 0.000 1.019 40 D HN -0.221 8.053 8.370 -0.160 0.000 0.516 41 G N 2.108 110.690 108.800 -0.362 0.000 2.566 41 G HA2 -0.443 3.222 3.960 -0.492 0.000 0.308 41 G HA3 -0.443 3.411 3.960 -0.178 0.000 0.308 41 G C -2.214 172.214 174.900 -0.786 0.000 1.317 41 G CA 0.641 45.465 45.100 -0.458 0.000 0.930 41 G HN -0.077 8.042 8.290 -0.286 0.000 0.547 42 Y N -3.694 116.634 120.300 0.046 0.000 2.677 42 Y HA 0.214 4.713 4.550 -0.086 0.000 0.334 42 Y C -1.010 174.832 175.900 -0.098 0.000 1.154 42 Y CA -0.833 57.236 58.100 -0.052 0.000 1.070 42 Y CB 3.930 42.340 38.460 -0.083 0.000 1.294 42 Y HN -0.765 7.656 8.280 0.103 -0.080 0.475 43 V N -0.563 119.327 119.914 -0.040 0.000 2.709 43 V HA 0.365 4.430 4.120 -0.092 0.000 0.308 43 V C -2.215 173.718 176.094 -0.269 0.000 1.062 43 V CA -0.926 61.296 62.300 -0.130 0.000 0.901 43 V CB 3.537 35.291 31.823 -0.115 0.000 1.003 43 V HN 0.066 8.216 8.190 -0.068 0.000 0.425 44 L N 6.410 127.446 121.223 -0.312 0.000 2.381 44 L HA 0.549 4.831 4.340 -0.331 -0.141 0.274 44 L C -2.252 174.502 176.870 -0.193 0.000 0.988 44 L CA -1.281 53.342 54.840 -0.360 0.000 0.824 44 L CB 2.803 44.511 42.059 -0.584 0.000 1.263 44 L HN 0.357 8.418 8.230 -0.283 0.000 0.410 45 E N 3.779 123.952 120.200 -0.046 0.000 2.359 45 E HA 0.517 5.015 4.350 0.246 0.000 0.266 45 E C -1.939 175.002 176.600 0.568 0.000 0.920 45 E CA -2.388 54.132 56.400 0.199 0.000 0.788 45 E CB 5.261 34.985 29.700 0.040 0.000 1.279 45 E HN 0.036 8.332 8.360 -0.108 0.000 0.438 46 Y N -3.105 117.535 120.300 0.566 0.000 2.441 46 Y HA 0.927 6.103 4.550 0.663 -0.228 0.334 46 Y C -2.098 173.892 175.900 0.150 0.000 1.061 46 Y CA -2.357 56.025 58.100 0.470 0.000 1.032 46 Y CB 2.736 41.358 38.460 0.269 0.000 1.266 46 Y HN 0.030 8.634 8.280 0.541 0.000 0.441 47 C N 5.406 124.297 119.300 -0.682 0.000 2.329 47 C HA 0.341 4.351 4.460 -0.750 0.000 0.329 47 C C -1.732 173.075 174.990 -0.305 0.000 1.275 47 C CA -2.631 55.825 59.018 -0.937 0.000 1.726 47 C CB 1.764 28.297 27.740 -2.011 0.000 2.291 47 C HN 0.112 7.935 8.230 -0.678 0.000 0.514 48 F N 8.219 127.985 119.950 -0.306 0.000 2.396 48 F HA 0.127 4.619 4.527 -0.057 0.000 0.343 48 F C -1.306 174.443 175.800 -0.085 0.000 1.104 48 F CA -0.299 57.632 58.000 -0.116 0.000 1.161 48 F CB 2.573 41.535 39.000 -0.065 0.000 1.146 48 F HN 0.835 9.062 8.300 -0.122 0.000 0.522 49 E N 6.046 126.055 120.200 -0.319 0.000 2.442 49 E HA -0.212 4.135 4.350 -0.006 0.000 0.262 49 E C 0.416 177.038 176.600 0.036 0.000 1.004 49 E CA 1.441 57.767 56.400 -0.123 0.000 0.928 49 E CB 0.112 29.673 29.700 -0.233 0.000 0.937 49 E HN 0.069 7.948 8.360 -0.800 0.000 0.446 50 G N 3.785 112.611 108.800 0.044 0.000 2.175 50 G HA2 -0.359 3.625 3.960 0.041 0.000 0.244 50 G HA3 -0.359 3.654 3.960 0.089 0.000 0.244 50 G C -0.423 174.511 174.900 0.058 0.000 0.982 50 G CA -0.011 45.126 45.100 0.062 0.000 0.641 50 G HN 0.460 8.769 8.290 0.032 0.000 0.527 51 T N -0.622 113.960 114.554 0.048 0.000 2.905 51 T HA 0.406 4.771 4.350 0.025 0.000 0.283 51 T C -0.556 174.137 174.700 -0.011 0.000 1.031 51 T CA -1.708 60.404 62.100 0.020 0.000 1.002 51 T CB 2.395 71.274 68.868 0.018 0.000 1.200 51 T HN -0.668 7.527 8.240 0.046 0.073 0.560 52 E N -0.946 119.249 120.200 -0.008 0.000 2.641 52 E HA 0.116 4.464 4.350 -0.004 0.000 0.224 52 E C -1.371 175.250 176.600 0.035 0.000 0.951 52 E CA -0.136 56.268 56.400 0.007 0.000 1.102 52 E CB 0.556 30.270 29.700 0.023 0.000 1.091 52 E HN 0.281 8.640 8.360 -0.001 0.000 0.507 53 D N -0.742 119.664 120.400 0.010 0.000 2.619 53 D HA 0.114 4.856 4.640 0.171 0.000 0.241 53 D C -1.286 175.026 176.300 0.019 0.000 1.087 53 D CA -0.491 53.553 54.000 0.073 0.000 0.851 53 D CB 1.107 41.941 40.800 0.056 0.000 1.474 53 D HN -0.434 7.922 8.370 -0.024 0.000 0.478 54 W N -1.013 120.260 121.300 -0.045 0.000 2.237 54 W HA -0.069 4.522 4.660 -0.114 0.000 0.335 54 W C 0.102 176.523 176.519 -0.163 0.000 1.230 54 W CA 0.180 57.465 57.345 -0.099 0.000 1.253 54 W CB 0.892 30.314 29.460 -0.063 0.000 1.129 54 W HN 0.003 8.464 8.180 0.469 0.000 0.590 55 I N 2.274 122.761 120.570 -0.139 0.000 2.362 55 I HA 0.135 4.275 4.170 -0.049 0.000 0.289 55 I C -0.663 175.462 176.117 0.014 0.000 0.994 55 I CA -1.110 60.068 61.300 -0.203 0.000 1.158 55 I CB 1.702 39.391 38.000 -0.518 0.000 1.315 55 I HN 0.728 8.639 8.210 -0.310 0.113 0.451 56 V N 7.738 127.725 119.914 0.122 0.000 2.901 56 V HA -0.367 4.042 4.120 0.146 -0.201 0.307 56 V C -0.573 175.700 176.094 0.297 0.000 1.084 56 V CA 1.836 64.237 62.300 0.168 0.000 1.184 56 V CB -0.315 31.573 31.823 0.108 0.000 0.941 56 V HN 0.458 8.699 8.190 0.086 0.000 0.493 57 A N 6.525 129.490 122.820 0.242 0.000 1.995 57 A HA 0.043 4.625 4.320 0.437 0.000 0.200 57 A C -0.420 177.350 177.584 0.311 0.000 1.566 57 A CA 0.152 52.379 52.037 0.317 0.000 0.895 57 A CB 1.109 20.192 19.000 0.139 0.000 1.046 57 A HN 0.291 8.515 8.150 0.123 0.000 0.523 58 N N -0.304 118.436 118.700 0.067 0.000 2.497 58 N HA -0.105 4.885 4.740 0.416 0.000 0.271 58 N C 0.695 176.295 175.510 0.150 0.000 1.142 58 N CA -0.005 53.147 53.050 0.171 0.000 0.965 58 N CB 0.825 39.334 38.487 0.037 0.000 1.077 58 N HN -0.583 7.738 8.380 -0.099 0.000 0.462 59 K N 3.120 123.622 120.400 0.171 0.000 1.967 59 K HA -0.176 4.210 4.320 0.109 0.000 0.212 59 K C -0.058 176.591 176.600 0.083 0.000 1.044 59 K CA 2.668 59.025 56.287 0.116 0.000 0.942 59 K CB 0.519 33.084 32.500 0.108 0.000 0.726 59 K HN 0.586 8.968 8.250 0.220 0.000 0.440 60 D N -4.408 116.041 120.400 0.083 0.000 3.154 60 D HA 0.102 4.768 4.640 0.043 0.000 0.278 60 D C -0.734 175.599 176.300 0.054 0.000 1.460 60 D CA 0.970 55.004 54.000 0.057 0.000 1.114 60 D CB 1.948 42.778 40.800 0.049 0.000 1.151 60 D HN -0.212 8.261 8.370 0.103 -0.041 0.376 61 L N -2.642 118.626 121.223 0.075 0.000 2.472 61 L HA 0.203 4.584 4.340 0.068 0.000 0.260 61 L C -1.131 175.829 176.870 0.151 0.000 0.963 61 L CA -1.117 53.771 54.840 0.080 0.000 0.829 61 L CB 3.836 45.914 42.059 0.032 0.000 1.348 61 L HN -0.418 7.864 8.230 0.086 0.000 0.408 62 I N 3.295 124.002 120.570 0.229 0.000 2.294 62 I HA -0.086 4.278 4.170 0.324 0.000 0.295 62 I C -0.455 175.886 176.117 0.374 0.000 1.098 62 I CA 0.603 62.120 61.300 0.362 0.000 1.277 62 I CB -0.787 37.538 38.000 0.541 0.000 1.434 62 I HN -0.032 8.301 8.210 0.206 0.000 0.498 63 D N 7.603 128.152 120.400 0.247 0.000 2.075 63 D HA -0.203 4.549 4.640 0.185 0.000 0.196 63 D C 0.273 176.709 176.300 0.227 0.000 0.985 63 D CA 2.153 56.272 54.000 0.199 0.000 0.834 63 D CB 0.056 40.927 40.800 0.118 0.000 0.987 63 D HN 0.300 8.795 8.370 0.209 0.000 0.452 64 K N -2.248 118.241 120.400 0.147 0.000 2.187 64 K HA -0.005 4.333 4.320 0.029 0.000 0.247 64 K C -0.067 176.500 176.600 -0.056 0.000 1.019 64 K CA -0.050 56.258 56.287 0.035 0.000 0.893 64 K CB 0.561 33.043 32.500 -0.031 0.000 1.025 64 K HN -0.184 8.149 8.250 0.138 0.000 0.500 65 T N -4.571 109.785 114.554 -0.330 0.000 3.144 65 T HA -0.030 3.777 4.350 -0.904 0.000 0.249 65 T C -0.841 172.900 174.700 -1.599 0.000 1.089 65 T CA 0.680 62.218 62.100 -0.937 0.000 0.989 65 T CB 0.462 68.913 68.868 -0.695 0.000 0.992 65 T HN 0.143 8.231 8.240 -0.253 0.000 0.540 66 K N 0.292 120.175 120.400 -0.861 0.000 2.328 66 K HA 0.691 4.671 4.320 -0.827 -0.156 0.246 66 K C -1.981 174.517 176.600 -0.169 0.000 0.955 66 K CA -1.334 54.593 56.287 -0.600 0.000 0.817 66 K CB 3.903 36.222 32.500 -0.301 0.000 1.208 66 K HN -0.815 7.054 8.250 -0.487 0.089 0.432 67 F N 1.016 120.905 119.950 -0.102 0.000 2.619 67 F HA 0.281 4.845 4.527 0.061 0.000 0.308 67 F C -2.750 173.094 175.800 0.074 0.000 1.097 67 F CA -0.644 57.414 58.000 0.097 0.000 0.953 67 F CB 4.376 43.577 39.000 0.336 0.000 1.287 67 F HN 0.545 8.898 8.300 0.089 0.000 0.446 68 T N 6.882 121.027 114.554 -0.681 0.000 2.879 68 T HA 0.649 5.148 4.350 -0.097 -0.207 0.290 68 T C -0.838 173.547 174.700 -0.526 0.000 0.993 68 T CA -0.448 61.422 62.100 -0.384 0.000 0.975 68 T CB 1.966 70.677 68.868 -0.262 0.000 0.981 68 T HN 0.007 7.444 8.240 -1.338 0.000 0.439 69 I N 7.962 128.449 120.570 -0.137 0.000 2.347 69 I HA 0.023 4.173 4.170 -0.033 0.000 0.294 69 I C -0.492 175.549 176.117 -0.127 0.000 1.090 69 I CA -0.227 61.020 61.300 -0.087 0.000 1.314 69 I CB -0.522 37.398 38.000 -0.135 0.000 1.423 69 I HN 0.134 8.333 8.210 -0.019 0.000 0.503 70 T N 5.698 120.179 114.554 -0.121 0.000 2.904 70 T HA 0.124 4.426 4.350 -0.081 0.000 0.290 70 T C 0.474 175.147 174.700 -0.044 0.000 1.018 70 T CA -0.280 61.772 62.100 -0.080 0.000 1.075 70 T CB 0.857 69.681 68.868 -0.074 0.000 0.986 70 T HN -0.124 8.038 8.240 -0.130 0.000 0.523 71 G N 2.925 111.708 108.800 -0.029 0.000 2.587 71 G HA2 -0.302 3.654 3.960 -0.008 0.000 0.274 71 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.274 71 G C -1.610 173.292 174.900 0.003 0.000 1.046 71 G CA 0.043 45.138 45.100 -0.009 0.000 1.308 71 G HN 0.358 8.628 8.290 -0.033 0.000 0.529 72 L N 1.413 122.644 121.223 0.013 0.000 2.410 72 L HA 0.350 4.748 4.340 0.097 0.000 0.270 72 L C -2.342 174.570 176.870 0.071 0.000 0.983 72 L CA -2.909 51.968 54.840 0.061 0.000 0.822 72 L CB 3.464 45.550 42.059 0.044 0.000 1.285 72 L HN -0.723 7.509 8.230 0.003 0.000 0.409 73 P HA 0.090 4.547 4.420 0.063 0.000 0.271 73 P C -1.001 176.351 177.300 0.086 0.000 1.226 73 P CA -0.598 62.567 63.100 0.108 0.000 0.765 73 P CB 0.531 32.335 31.700 0.174 0.000 0.835 74 T N 4.182 118.763 114.554 0.045 0.000 2.946 74 T HA -0.267 4.091 4.350 0.013 0.000 0.311 74 T C 0.831 175.542 174.700 0.017 0.000 1.063 74 T CA 2.179 64.292 62.100 0.021 0.000 1.139 74 T CB 0.342 69.216 68.868 0.010 0.000 0.994 74 T HN -0.040 8.223 8.240 0.037 0.000 0.547 75 D N 4.418 124.814 120.400 -0.006 0.000 2.746 75 D HA -0.417 4.200 4.640 -0.037 0.000 0.236 75 D C -1.827 174.451 176.300 -0.037 0.000 1.129 75 D CA 1.388 55.374 54.000 -0.023 0.000 0.691 75 D CB -0.096 40.696 40.800 -0.013 0.000 1.077 75 D HN 0.073 8.436 8.370 -0.012 0.000 0.432 76 A N -4.166 118.623 122.820 -0.052 0.000 2.343 76 A HA 0.236 4.468 4.320 -0.147 0.000 0.316 76 A C -1.679 175.762 177.584 -0.239 0.000 1.104 76 A CA -1.142 50.820 52.037 -0.126 0.000 0.768 76 A CB 2.807 21.811 19.000 0.006 0.000 1.213 76 A HN -0.592 7.535 8.150 -0.039 0.000 0.456 77 K N 4.749 124.930 120.400 -0.365 0.000 2.227 77 K HA 0.303 4.417 4.320 -0.342 0.000 0.280 77 K C -1.105 175.125 176.600 -0.616 0.000 1.041 77 K CA -0.530 55.498 56.287 -0.432 0.000 0.905 77 K CB 1.250 33.504 32.500 -0.410 0.000 1.068 77 K HN 0.247 8.550 8.250 -0.374 -0.277 0.470 78 I N -1.842 118.418 120.570 -0.518 0.000 2.689 78 I HA 0.612 4.455 4.170 -0.545 0.000 0.299 78 I C -1.997 173.866 176.117 -0.424 0.000 1.059 78 I CA -2.014 59.029 61.300 -0.428 0.000 1.055 78 I CB 3.815 41.784 38.000 -0.052 0.000 1.243 78 I HN -0.438 7.532 8.210 -0.400 0.000 0.425 79 F N 2.702 122.635 119.950 -0.029 0.000 2.410 79 F HA 0.304 4.891 4.527 0.100 0.000 0.349 79 F C -0.943 175.023 175.800 0.277 0.000 1.117 79 F CA -0.729 57.323 58.000 0.086 0.000 1.104 79 F CB 1.221 40.253 39.000 0.053 0.000 1.122 79 F HN -0.311 7.933 8.300 -0.093 0.000 0.483 80 V N 2.729 122.923 119.914 0.467 0.000 2.483 80 V HA 0.436 4.995 4.120 0.492 -0.144 0.295 80 V C -1.644 174.653 176.094 0.338 0.000 1.035 80 V CA -1.028 61.526 62.300 0.423 0.000 0.896 80 V CB 2.139 34.155 31.823 0.321 0.000 0.986 80 V HN 0.600 9.036 8.190 0.409 0.000 0.447 81 R N 5.179 125.778 120.500 0.165 0.000 2.548 81 R HA 0.905 5.351 4.340 -0.119 -0.177 0.280 81 R C -2.378 173.772 176.300 -0.249 0.000 1.061 81 R CA -1.225 54.784 56.100 -0.151 0.000 0.915 81 R CB 3.752 33.742 30.300 -0.516 0.000 1.210 81 R HN 0.161 8.561 8.270 0.216 0.000 0.442 82 V N -1.696 118.034 119.914 -0.306 0.000 3.074 82 V HA 1.003 5.024 4.120 -0.403 -0.143 0.314 82 V C -1.531 174.341 176.094 -0.370 0.000 1.117 82 V CA -3.404 58.648 62.300 -0.414 0.000 1.014 82 V CB 3.970 35.404 31.823 -0.649 0.000 1.057 82 V HN -0.092 7.935 8.190 -0.271 0.000 0.438 83 K N -0.124 120.069 120.400 -0.345 0.000 2.571 83 K HA 0.465 4.655 4.320 -0.216 0.000 0.289 83 K C -2.538 173.978 176.600 -0.140 0.000 1.028 83 K CA -1.947 54.203 56.287 -0.229 0.000 0.895 83 K CB 3.488 35.868 32.500 -0.200 0.000 1.534 83 K HN -0.388 7.635 8.250 -0.379 0.000 0.421 84 A N -0.597 122.183 122.820 -0.066 0.000 2.301 84 A HA 0.170 4.564 4.320 0.123 0.000 0.312 84 A C -2.122 175.439 177.584 -0.038 0.000 1.182 84 A CA -0.848 51.198 52.037 0.015 0.000 0.826 84 A CB 1.142 20.164 19.000 0.038 0.000 1.134 84 A HN 0.463 8.565 8.150 -0.080 0.000 0.501 85 V N 4.115 123.991 119.914 -0.064 0.000 2.380 85 V HA 0.309 4.506 4.120 -0.069 -0.117 0.286 85 V C -1.409 174.624 176.094 -0.100 0.000 1.015 85 V CA -1.047 61.202 62.300 -0.084 0.000 0.834 85 V CB 1.080 32.849 31.823 -0.089 0.000 1.009 85 V HN 0.123 8.265 8.190 -0.079 0.000 0.428 86 N N 6.086 124.744 118.700 -0.070 0.000 2.402 86 N HA 0.319 5.099 4.740 -0.083 -0.089 0.294 86 N C -0.127 175.354 175.510 -0.049 0.000 1.203 86 N CA -1.243 51.769 53.050 -0.063 0.000 0.838 86 N CB 3.315 41.776 38.487 -0.043 0.000 1.306 86 N HN -0.287 8.059 8.380 -0.057 0.000 0.510 87 A N 0.614 123.408 122.820 -0.043 0.000 2.186 87 A HA -0.218 4.088 4.320 -0.034 -0.006 0.219 87 A C -0.037 177.531 177.584 -0.027 0.000 1.159 87 A CA 2.835 54.852 52.037 -0.033 0.000 0.680 87 A CB -0.474 18.510 19.000 -0.028 0.000 0.787 87 A HN 0.152 8.384 8.150 -0.046 -0.110 0.467 88 A N -4.626 118.178 122.820 -0.027 0.000 1.943 88 A HA 0.023 4.332 4.320 -0.020 0.000 0.213 88 A C 0.126 177.695 177.584 -0.024 0.000 1.181 88 A CA 0.328 52.351 52.037 -0.022 0.000 0.653 88 A CB 0.726 19.715 19.000 -0.019 0.000 0.833 88 A HN 0.373 8.428 8.150 -0.029 0.078 0.451 89 G N -4.495 104.287 108.800 -0.030 0.000 2.609 89 G HA2 -0.044 3.897 3.960 -0.032 0.000 0.082 89 G HA3 -0.044 3.899 3.960 -0.030 0.000 0.082 89 G C -3.238 171.638 174.900 -0.041 0.000 1.075 89 G CA 0.353 45.433 45.100 -0.033 0.000 1.172 89 G HN -0.388 7.777 8.290 -0.033 0.106 0.532 90 A N -1.361 121.434 122.820 -0.042 0.000 2.612 90 A HA 0.677 5.121 4.320 -0.052 -0.155 0.293 90 A C -2.037 175.518 177.584 -0.048 0.000 1.075 90 A CA -0.693 51.313 52.037 -0.052 0.000 0.680 90 A CB 3.100 22.062 19.000 -0.064 0.000 1.279 90 A HN -0.251 7.877 8.150 -0.037 0.000 0.411 91 S N -0.551 115.116 115.700 -0.055 0.000 2.718 91 S HA 0.338 4.785 4.470 -0.040 0.000 0.300 91 S C -0.672 173.886 174.600 -0.070 0.000 1.117 91 S CA -1.536 56.633 58.200 -0.051 0.000 1.002 91 S CB 2.301 65.476 63.200 -0.041 0.000 1.092 91 S HN 0.467 8.739 8.310 -0.063 0.000 0.542 92 E N 1.549 121.715 120.200 -0.057 0.000 2.413 92 E HA 0.134 4.446 4.350 -0.062 0.000 0.263 92 E C -1.558 174.982 176.600 -0.100 0.000 1.015 92 E CA -2.068 54.296 56.400 -0.059 0.000 0.916 92 E CB -0.173 29.513 29.700 -0.024 0.000 0.947 92 E HN 0.133 8.467 8.360 -0.042 0.000 0.440 93 P HA -0.039 4.330 4.420 -0.287 -0.122 0.271 93 P C -1.188 175.964 177.300 -0.247 0.000 1.218 93 P CA -0.630 62.306 63.100 -0.273 0.000 0.780 93 P CB 0.783 32.230 31.700 -0.421 0.000 0.901 94 K N 2.120 122.343 120.400 -0.295 0.000 2.234 94 K HA 0.238 4.520 4.320 -0.063 0.000 0.277 94 K C -1.273 175.194 176.600 -0.222 0.000 1.038 94 K CA -0.946 55.234 56.287 -0.178 0.000 0.888 94 K CB 1.138 33.545 32.500 -0.156 0.000 1.091 94 K HN 0.319 8.269 8.250 -0.333 0.101 0.467 95 Y N 5.743 126.052 120.300 0.014 0.000 2.385 95 Y HA 0.001 4.643 4.550 0.153 0.000 0.341 95 Y C -0.350 175.647 175.900 0.162 0.000 0.965 95 Y CA -0.840 57.322 58.100 0.102 0.000 1.180 95 Y CB 0.360 38.864 38.460 0.074 0.000 1.139 95 Y HN 0.288 8.701 8.280 0.221 0.000 0.502 96 Y N 7.748 128.184 120.300 0.226 0.000 2.677 96 Y HA -0.136 4.499 4.550 0.141 0.000 0.335 96 Y C 0.358 176.378 175.900 0.199 0.000 1.162 96 Y CA 0.792 59.003 58.100 0.186 0.000 1.483 96 Y CB 0.414 38.980 38.460 0.178 0.000 1.209 96 Y HN -0.242 8.299 8.280 0.434 0.000 0.528 97 S N 4.373 120.376 115.700 0.506 0.000 2.407 97 S HA -0.360 4.255 4.470 0.241 0.000 0.244 97 S C -0.732 174.047 174.600 0.298 0.000 1.077 97 S CA 1.962 60.362 58.200 0.333 0.000 1.159 97 S CB 0.286 63.643 63.200 0.262 0.000 1.045 97 S HN 0.338 8.868 8.310 0.366 0.000 0.438 98 Q N -1.205 118.763 119.800 0.280 0.000 2.306 98 Q HA 0.316 4.731 4.340 0.125 0.000 0.265 98 Q C -2.192 173.751 176.000 -0.095 0.000 1.022 98 Q CA -2.687 53.158 55.803 0.071 0.000 0.853 98 Q CB 1.379 30.116 28.738 -0.002 0.000 1.327 98 Q HN -0.116 8.441 8.270 0.468 -0.006 0.449 99 P HA 0.047 4.424 4.420 -0.071 0.000 0.272 99 P C -1.130 176.005 177.300 -0.275 0.000 1.240 99 P CA -0.742 62.255 63.100 -0.171 0.000 0.791 99 P CB 0.684 32.181 31.700 -0.338 0.000 0.978 100 I N 1.260 121.674 120.570 -0.261 0.000 2.328 100 I HA 0.138 4.171 4.170 -0.228 0.000 0.287 100 I C -0.916 175.093 176.117 -0.179 0.000 1.012 100 I CA -1.022 60.152 61.300 -0.210 0.000 1.195 100 I CB 0.328 38.246 38.000 -0.136 0.000 1.350 100 I HN -0.217 7.846 8.210 -0.245 0.000 0.464 101 L N 8.065 129.195 121.223 -0.154 0.000 2.319 101 L HA 0.258 4.632 4.340 -0.163 -0.132 0.280 101 L C -0.197 176.620 176.870 -0.089 0.000 1.099 101 L CA -0.440 54.321 54.840 -0.132 0.000 0.828 101 L CB 1.500 43.490 42.059 -0.114 0.000 1.150 101 L HN 0.506 8.647 8.230 -0.148 0.000 0.442 102 V N 8.896 128.765 119.914 -0.076 0.000 1.956 102 V HA -0.015 4.080 4.120 -0.041 0.000 0.248 102 V C -2.232 173.841 176.094 -0.035 0.000 1.615 102 V CA 0.168 62.442 62.300 -0.044 0.000 1.558 102 V CB -1.554 30.256 31.823 -0.022 0.000 1.529 102 V HN 0.242 8.376 8.190 -0.093 0.000 0.505 103 K N 5.606 125.983 120.400 -0.038 0.000 2.427 103 K HA 0.455 5.032 4.320 -0.024 -0.272 0.252 103 K C -1.610 174.975 176.600 -0.026 0.000 0.931 103 K CA -2.336 53.933 56.287 -0.030 0.000 0.793 103 K CB 3.597 36.077 32.500 -0.034 0.000 1.211 103 K HN -0.281 7.884 8.250 -0.044 0.058 0.426 104 E N 5.832 126.020 120.200 -0.020 0.000 2.418 104 E HA -0.184 4.322 4.350 -0.018 -0.166 0.261 104 E C -0.640 175.950 176.600 -0.017 0.000 1.070 104 E CA 0.874 57.263 56.400 -0.018 0.000 0.931 104 E CB 0.466 30.157 29.700 -0.015 0.000 0.954 104 E HN 0.330 9.020 8.360 -0.018 -0.341 0.439 105 S N 5.466 121.157 115.700 -0.015 0.000 2.563 105 S HA 0.253 4.715 4.470 -0.013 0.000 0.279 105 S C -1.751 172.843 174.600 -0.011 0.000 1.155 105 S CA -0.196 57.996 58.200 -0.013 0.000 0.928 105 S CB 2.510 65.701 63.200 -0.015 0.000 1.107 105 S HN 0.373 8.674 8.310 -0.015 0.000 0.462 106 G N 1.311 110.106 108.800 -0.009 0.000 2.788 106 G HA2 0.596 4.551 3.960 -0.008 0.000 0.293 106 G HA3 0.596 4.552 3.960 -0.008 0.000 0.293 106 G C -2.038 172.858 174.900 -0.006 0.000 1.305 106 G CA -1.382 43.714 45.100 -0.008 0.000 1.005 106 G HN 0.344 8.628 8.290 -0.009 0.000 0.496 107 P HA 0.213 4.631 4.420 -0.002 0.000 0.271 107 P C -1.195 176.103 177.300 -0.003 0.000 1.216 107 P CA -0.292 62.806 63.100 -0.003 0.000 0.776 107 P CB 0.814 32.511 31.700 -0.003 0.000 0.881 108 S N 2.388 118.087 115.700 -0.002 0.000 2.774 108 S HA 0.200 4.669 4.470 -0.003 0.000 0.297 108 S C -0.554 174.046 174.600 -0.001 0.000 1.143 108 S CA -0.294 57.904 58.200 -0.002 0.000 1.090 108 S CB 1.007 64.206 63.200 -0.002 0.000 1.019 108 S HN 0.090 8.399 8.310 -0.001 0.000 0.482 109 S N 4.522 120.221 115.700 -0.001 0.000 2.558 109 S HA -0.049 4.421 4.470 -0.001 0.000 0.293 109 S C 0.544 175.144 174.600 -0.000 0.000 1.292 109 S CA 0.661 58.860 58.200 -0.001 0.000 1.063 109 S CB 0.452 63.651 63.200 -0.001 0.000 0.831 109 S HN 0.332 8.641 8.310 -0.002 0.000 0.499 110 G N 0.000 108.800 108.800 0.000 0.000 5.446 110 G HA2 0.000 nan 3.960 nan 0.000 0.244 110 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 110 G CA 0.000 45.100 45.100 0.001 0.000 0.502 110 G HN 0.000 8.290 8.290 0.000 0.000 0.925