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 3jqj_1_A DATA FIRST_RESID 9 DATA SEQUENCE GRPRMVDVTE KPETFRTATA EAFVELTEEA LSALEKGGVG KGDPLVVAQL DATA SEQUENCE AGILAAKKTA DLIPLCHPLP LTGVEVRVEL LKAEKRVRIE ATVKTKAETG DATA SEQUENCE VEMEAMTACA VAALTVYDML KAASKGLVIS QVRLLHKAGG KSGEWRR 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 9 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.895 174.900 -0.008 0.000 0.946 9 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 10 R N 1.500 121.996 120.500 -0.008 0.000 2.340 10 R HA 0.506 4.846 4.340 0.000 0.000 0.300 10 R C -2.166 174.126 176.300 -0.012 0.000 1.069 10 R CA -1.037 55.057 56.100 -0.009 0.000 0.984 10 R CB 0.452 30.747 30.300 -0.009 0.000 1.003 10 R HN -0.037 8.233 8.270 -0.000 0.000 0.459 11 P HA 0.064 4.484 4.420 -0.000 0.000 0.269 11 P C -1.293 175.993 177.300 -0.023 0.000 1.209 11 P CA 0.056 63.145 63.100 -0.020 0.000 0.776 11 P CB 0.560 32.247 31.700 -0.022 0.000 0.876 12 R N 0.888 121.370 120.500 -0.029 0.000 2.687 12 R HA 0.492 4.832 4.340 0.000 0.000 0.265 12 R C -1.326 174.940 176.300 -0.056 0.000 1.048 12 R CA -0.924 55.155 56.100 -0.035 0.000 0.884 12 R CB 0.800 31.088 30.300 -0.019 0.000 1.258 12 R HN 0.334 8.604 8.270 -0.000 0.000 0.469 13 M N 3.601 123.149 119.600 -0.087 0.000 2.261 13 M HA 0.211 4.691 4.480 0.000 0.000 0.349 13 M C -0.691 175.574 176.300 -0.059 0.000 1.305 13 M CA -0.779 54.413 55.300 -0.180 0.000 1.240 13 M CB 1.020 33.443 32.600 -0.295 0.000 1.394 13 M HN 0.535 8.825 8.290 -0.000 0.000 0.438 14 V N 3.974 123.912 119.914 0.039 0.000 2.780 14 V HA -0.173 3.947 4.120 0.000 0.000 0.301 14 V C 0.535 176.738 176.094 0.182 0.000 1.168 14 V CA 0.684 63.052 62.300 0.113 0.000 1.305 14 V CB -0.238 31.665 31.823 0.133 0.000 0.858 14 V HN 0.732 8.922 8.190 -0.000 0.000 0.502 15 D N 4.277 124.734 120.400 0.095 0.000 2.346 15 D HA 0.123 4.763 4.640 0.000 0.000 0.260 15 D C 0.233 176.568 176.300 0.058 0.000 1.252 15 D CA 0.257 54.304 54.000 0.079 0.000 0.895 15 D CB 1.388 42.211 40.800 0.039 0.000 1.097 15 D HN 0.276 8.646 8.370 -0.000 0.000 0.489 16 V N 3.597 123.545 119.914 0.056 0.000 3.380 16 V HA -0.051 4.069 4.120 0.000 0.000 0.307 16 V C 1.798 177.882 176.094 -0.017 0.000 1.434 16 V CA 0.370 62.658 62.300 -0.020 0.000 1.075 16 V CB 0.134 31.873 31.823 -0.140 0.000 0.954 16 V HN 0.657 8.847 8.190 -0.000 0.000 0.444 17 T N 0.557 115.117 114.554 0.010 0.000 2.760 17 T HA -0.258 4.092 4.350 0.000 0.000 0.269 17 T C 1.339 176.036 174.700 -0.005 0.000 1.047 17 T CA 2.058 64.162 62.100 0.006 0.000 1.139 17 T CB -0.108 68.768 68.868 0.014 0.000 0.855 17 T HN 0.625 8.865 8.240 -0.000 0.000 0.471 18 E N 0.117 120.312 120.200 -0.008 0.000 2.474 18 E HA 0.122 4.473 4.350 0.000 0.000 0.195 18 E C 0.288 176.876 176.600 -0.020 0.000 1.039 18 E CA -0.008 56.384 56.400 -0.012 0.000 0.881 18 E CB 0.353 30.048 29.700 -0.009 0.000 0.970 18 E HN 0.462 8.822 8.360 -0.000 0.000 0.486 19 K N 2.333 122.717 120.400 -0.028 0.000 2.154 19 K HA 0.227 4.547 4.320 0.000 0.000 0.264 19 K C -2.231 174.346 176.600 -0.039 0.000 1.008 19 K CA -1.660 54.605 56.287 -0.036 0.000 0.937 19 K CB 0.505 32.976 32.500 -0.048 0.000 1.002 19 K HN -0.066 8.184 8.250 -0.000 0.000 0.469 20 P HA 0.127 4.547 4.420 -0.000 0.000 0.281 20 P C -1.150 176.116 177.300 -0.057 0.000 1.249 20 P CA -0.412 62.658 63.100 -0.050 0.000 0.810 20 P CB 0.763 32.430 31.700 -0.056 0.000 1.008 21 E N 0.728 120.893 120.200 -0.059 0.000 2.105 21 E HA 0.271 4.621 4.350 0.000 0.000 0.285 21 E C 0.149 176.687 176.600 -0.102 0.000 1.055 21 E CA -0.149 56.219 56.400 -0.054 0.000 0.843 21 E CB 0.479 30.161 29.700 -0.030 0.000 1.067 21 E HN 0.464 8.824 8.360 -0.000 0.000 0.398 22 T N -0.135 114.368 114.554 -0.086 0.000 2.924 22 T HA 0.438 4.788 4.350 0.000 0.000 0.291 22 T C -0.063 174.639 174.700 0.004 0.000 1.045 22 T CA -0.844 61.166 62.100 -0.150 0.000 1.015 22 T CB 0.610 69.416 68.868 -0.104 0.000 1.103 22 T HN 0.221 8.461 8.240 -0.000 0.000 0.496 23 F N 2.098 122.049 119.950 0.001 0.000 2.543 23 F HA 0.377 4.904 4.527 0.000 0.000 0.375 23 F C 1.374 177.179 175.800 0.007 0.000 1.075 23 F CA -0.872 57.131 58.000 0.006 0.000 1.225 23 F CB 0.616 39.624 39.000 0.013 0.000 1.099 23 F HN 0.184 8.484 8.300 -0.000 0.000 0.561 24 R N 1.680 122.301 120.500 0.202 0.000 2.778 24 R HA 0.592 4.932 4.340 0.000 0.000 0.277 24 R C -0.541 175.809 176.300 0.083 0.000 0.977 24 R CA -0.861 55.302 56.100 0.104 0.000 0.950 24 R CB 1.853 32.186 30.300 0.056 0.000 1.165 24 R HN 0.573 8.843 8.270 -0.000 0.000 0.474 25 T N -0.705 113.889 114.554 0.067 0.000 2.923 25 T HA 0.774 5.124 4.350 0.000 0.000 0.311 25 T C -1.811 172.923 174.700 0.057 0.000 1.183 25 T CA -0.435 61.712 62.100 0.078 0.000 1.020 25 T CB 1.502 70.453 68.868 0.137 0.000 1.165 25 T HN 0.678 8.918 8.240 -0.000 0.000 0.482 26 A N 2.337 125.203 122.820 0.075 0.000 2.547 26 A HA 0.766 5.086 4.320 0.000 0.000 0.297 26 A C -0.741 176.908 177.584 0.108 0.000 1.056 26 A CA -0.673 51.403 52.037 0.066 0.000 0.688 26 A CB 1.930 20.940 19.000 0.016 0.000 1.282 26 A HN 0.761 8.911 8.150 -0.000 0.000 0.400 27 T N 1.064 115.708 114.554 0.150 0.000 2.881 27 T HA 0.765 5.115 4.350 0.000 0.000 0.290 27 T C -0.177 174.596 174.700 0.122 0.000 1.000 27 T CA 0.248 62.429 62.100 0.134 0.000 0.978 27 T CB 1.572 70.541 68.868 0.169 0.000 0.997 27 T HN 1.624 9.864 8.240 -0.000 0.000 0.443 28 A N 2.753 125.615 122.820 0.071 0.000 2.485 28 A HA 0.978 5.298 4.320 0.000 0.000 0.292 28 A C -0.851 176.743 177.584 0.017 0.000 1.147 28 A CA -0.884 51.189 52.037 0.059 0.000 0.750 28 A CB 1.642 20.662 19.000 0.034 0.000 1.331 28 A HN 0.887 9.037 8.150 -0.000 0.000 0.419 29 E N -0.644 119.557 120.200 0.001 0.000 2.433 29 E HA 0.777 5.127 4.350 0.000 0.000 0.278 29 E C -0.984 175.542 176.600 -0.124 0.000 0.976 29 E CA -0.774 55.562 56.400 -0.106 0.000 0.793 29 E CB 2.039 31.661 29.700 -0.129 0.000 1.311 29 E HN 1.547 9.907 8.360 -0.000 0.000 0.460 30 A N 1.089 123.723 122.820 -0.310 0.000 2.606 30 A HA 0.728 5.048 4.320 0.000 0.000 0.293 30 A C -1.909 175.416 177.584 -0.431 0.000 1.082 30 A CA -0.786 51.145 52.037 -0.178 0.000 0.685 30 A CB 1.022 19.986 19.000 -0.059 0.000 1.284 30 A HN 0.445 8.595 8.150 -0.000 0.000 0.408 31 F N -0.277 119.687 119.950 0.025 0.000 2.588 31 F HA 0.684 5.211 4.527 0.000 0.000 0.314 31 F C -0.155 175.662 175.800 0.029 0.000 1.069 31 F CA -0.876 57.140 58.000 0.026 0.000 0.931 31 F CB 2.570 41.584 39.000 0.024 0.000 1.260 31 F HN 0.286 8.586 8.300 -0.000 0.000 0.465 32 V N 1.432 121.479 119.914 0.222 0.000 2.409 32 V HA 0.282 4.402 4.120 0.000 0.000 0.290 32 V C -0.672 175.507 176.094 0.142 0.000 1.017 32 V CA -1.007 61.385 62.300 0.153 0.000 0.841 32 V CB 1.343 33.237 31.823 0.118 0.000 1.003 32 V HN 0.686 8.876 8.190 -0.000 0.000 0.426 33 E N 5.046 125.318 120.200 0.119 0.000 2.290 33 E HA 0.448 4.798 4.350 0.000 0.000 0.277 33 E C -0.806 175.841 176.600 0.078 0.000 1.035 33 E CA -0.174 56.277 56.400 0.086 0.000 0.873 33 E CB 1.122 30.857 29.700 0.058 0.000 1.029 33 E HN 0.510 8.870 8.360 -0.000 0.000 0.419 34 L N 2.390 123.651 121.223 0.063 0.000 2.360 34 L HA 0.398 4.738 4.340 0.000 0.000 0.271 34 L C 0.803 177.695 176.870 0.037 0.000 1.057 34 L CA -0.833 54.037 54.840 0.050 0.000 0.803 34 L CB 1.306 43.391 42.059 0.043 0.000 1.207 34 L HN 0.586 8.816 8.230 -0.000 0.000 0.445 35 T N -3.345 111.227 114.554 0.030 0.000 2.897 35 T HA 0.240 4.590 4.350 0.000 0.000 0.278 35 T C 0.828 175.537 174.700 0.015 0.000 0.981 35 T CA -0.774 61.339 62.100 0.022 0.000 0.973 35 T CB 1.572 70.452 68.868 0.020 0.000 1.092 35 T HN 0.477 8.717 8.240 -0.000 0.000 0.543 36 E N 0.673 120.880 120.200 0.012 0.000 2.077 36 E HA -0.125 4.225 4.350 0.000 0.000 0.193 36 E C 2.025 178.628 176.600 0.005 0.000 0.989 36 E CA 1.418 57.823 56.400 0.008 0.000 0.800 36 E CB -0.331 29.373 29.700 0.007 0.000 0.746 36 E HN 0.746 9.106 8.360 -0.000 0.000 0.452 37 E N 0.996 121.198 120.200 0.003 0.000 2.058 37 E HA -0.160 4.190 4.350 0.000 0.000 0.194 37 E C 1.945 178.542 176.600 -0.006 0.000 0.997 37 E CA 1.477 57.876 56.400 -0.003 0.000 0.801 37 E CB -0.413 29.284 29.700 -0.005 0.000 0.746 37 E HN 0.281 8.641 8.360 -0.000 0.000 0.450 38 A N 0.630 123.448 122.820 -0.004 0.000 1.873 38 A HA -0.134 4.186 4.320 0.000 0.000 0.215 38 A C 2.183 179.767 177.584 -0.000 0.000 1.186 38 A CA 1.341 53.373 52.037 -0.007 0.000 0.616 38 A CB -0.752 18.247 19.000 -0.002 0.000 0.823 38 A HN 0.266 8.416 8.150 -0.000 0.000 0.442 39 L N -0.015 121.212 121.223 0.007 0.000 2.042 39 L HA -0.131 4.209 4.340 0.000 0.000 0.210 39 L C 2.598 179.471 176.870 0.005 0.000 1.076 39 L CA 2.618 57.464 54.840 0.010 0.000 0.749 39 L CB -0.742 41.325 42.059 0.014 0.000 0.893 39 L HN 0.372 8.602 8.230 -0.000 0.000 0.432 40 S N -0.958 114.744 115.700 0.003 0.000 2.355 40 S HA -0.139 4.331 4.470 0.000 0.000 0.222 40 S C 2.163 176.761 174.600 -0.002 0.000 1.031 40 S CA 1.150 59.350 58.200 0.000 0.000 0.993 40 S CB -0.460 62.740 63.200 -0.001 0.000 0.859 40 S HN 0.643 8.953 8.310 -0.000 0.000 0.453 41 A N 1.547 124.363 122.820 -0.006 0.000 1.933 41 A HA 0.036 4.357 4.320 0.000 0.000 0.218 41 A C 2.274 179.854 177.584 -0.008 0.000 1.175 41 A CA 1.401 53.432 52.037 -0.010 0.000 0.628 41 A CB -0.861 18.129 19.000 -0.017 0.000 0.814 41 A HN 0.590 8.740 8.150 -0.000 0.000 0.444 42 L N -0.328 120.892 121.223 -0.005 0.000 1.994 42 L HA -0.206 4.134 4.340 0.000 0.000 0.208 42 L C 2.413 179.283 176.870 0.000 0.000 1.071 42 L CA 2.048 56.887 54.840 -0.002 0.000 0.745 42 L CB -0.450 41.612 42.059 0.004 0.000 0.892 42 L HN 0.525 8.755 8.230 -0.000 0.000 0.431 43 E N -0.527 119.674 120.200 0.002 0.000 2.409 43 E HA -0.208 4.142 4.350 0.000 0.000 0.198 43 E C 1.424 178.024 176.600 0.000 0.000 1.024 43 E CA 0.582 56.983 56.400 0.002 0.000 0.861 43 E CB 0.090 29.793 29.700 0.004 0.000 0.788 43 E HN 0.444 8.804 8.360 -0.000 0.000 0.521 44 K N -0.594 119.805 120.400 -0.002 0.000 2.358 44 K HA 0.115 4.435 4.320 0.000 0.000 0.197 44 K C 0.767 177.364 176.600 -0.004 0.000 1.025 44 K CA 0.404 56.689 56.287 -0.003 0.000 1.104 44 K CB 1.086 33.583 32.500 -0.004 0.000 0.855 44 K HN 0.208 8.458 8.250 -0.000 0.000 0.531 45 G N 0.452 109.250 108.800 -0.004 0.000 2.163 45 G HA2 -0.146 3.814 3.960 0.000 0.000 0.213 45 G HA3 -0.146 3.814 3.960 0.000 0.000 0.213 45 G C 0.400 175.296 174.900 -0.007 0.000 0.991 45 G CA -0.186 44.912 45.100 -0.005 0.000 0.653 45 G HN 0.664 8.954 8.290 -0.000 0.000 0.518 46 G N -2.028 106.766 108.800 -0.009 0.000 2.384 46 G HA2 0.270 4.230 3.960 0.000 0.000 0.204 46 G HA3 0.270 4.230 3.960 0.000 0.000 0.204 46 G C 0.689 175.578 174.900 -0.017 0.000 1.237 46 G CA 1.311 46.402 45.100 -0.014 0.000 1.060 46 G HN 1.805 10.095 8.290 -0.000 0.000 0.514 47 V N -2.626 117.274 119.914 -0.022 0.000 3.176 47 V HA 0.672 4.792 4.120 0.000 0.000 0.332 47 V C 1.538 177.620 176.094 -0.020 0.000 1.414 47 V CA 1.399 63.684 62.300 -0.024 0.000 1.133 47 V CB -0.162 31.640 31.823 -0.035 0.000 1.088 47 V HN 3.021 11.211 8.190 -0.000 0.000 0.473 48 G N 1.198 109.988 108.800 -0.016 0.000 2.201 48 G HA2 -0.232 3.728 3.960 0.000 0.000 0.212 48 G HA3 -0.232 3.728 3.960 0.000 0.000 0.212 48 G C 0.669 175.562 174.900 -0.012 0.000 0.994 48 G CA 0.307 45.399 45.100 -0.013 0.000 0.644 48 G HN 0.514 8.804 8.290 -0.000 0.000 0.508 49 K N 0.502 120.894 120.400 -0.014 0.000 2.393 49 K HA 0.481 4.801 4.320 0.000 0.000 0.193 49 K C 1.239 177.833 176.600 -0.009 0.000 1.026 49 K CA 0.685 56.964 56.287 -0.012 0.000 1.064 49 K CB 0.623 33.113 32.500 -0.016 0.000 0.833 49 K HN 1.349 9.599 8.250 -0.000 0.000 0.521 50 G N 1.428 110.222 108.800 -0.009 0.000 2.371 50 G HA2 -0.178 3.783 3.960 0.000 0.000 0.663 50 G HA3 -0.178 3.783 3.960 0.000 0.000 0.663 50 G C -1.805 173.091 174.900 -0.007 0.000 1.311 50 G CA -0.955 44.141 45.100 -0.007 0.000 0.985 50 G HN 0.107 8.397 8.290 -0.000 0.000 0.566 51 D N 0.886 121.283 120.400 -0.005 0.000 2.363 51 D HA 0.299 4.939 4.640 0.000 0.000 0.263 51 D C -0.697 175.601 176.300 -0.003 0.000 1.258 51 D CA -1.231 52.766 54.000 -0.004 0.000 0.907 51 D CB 1.347 42.146 40.800 -0.003 0.000 1.107 51 D HN -0.002 8.368 8.370 -0.000 0.000 0.495 52 P HA -0.139 4.281 4.420 -0.000 0.000 0.214 52 P C 1.709 179.011 177.300 0.002 0.000 1.163 52 P CA 0.998 64.097 63.100 -0.002 0.000 0.883 52 P CB 0.207 31.905 31.700 -0.003 0.000 0.788 53 L N -1.467 119.758 121.223 0.002 0.000 2.093 53 L HA -0.124 4.216 4.340 0.000 0.000 0.208 53 L C 2.391 179.260 176.870 -0.001 0.000 1.085 53 L CA 1.239 56.080 54.840 0.001 0.000 0.755 53 L CB -1.243 40.816 42.059 0.001 0.000 0.904 53 L HN -0.120 8.110 8.230 -0.000 0.000 0.435 54 V N -0.368 119.545 119.914 -0.001 0.000 2.307 54 V HA -0.224 3.896 4.120 0.000 0.000 0.245 54 V C 2.480 178.574 176.094 -0.001 0.000 1.045 54 V CA 1.505 63.804 62.300 -0.002 0.000 1.024 54 V CB -0.177 31.644 31.823 -0.002 0.000 0.651 54 V HN 0.183 8.373 8.190 -0.000 0.000 0.449 55 V N 0.286 120.200 119.914 0.000 0.000 2.407 55 V HA -0.227 3.894 4.120 0.000 0.000 0.248 55 V C 2.666 178.763 176.094 0.004 0.000 1.055 55 V CA 1.928 64.229 62.300 0.002 0.000 1.049 55 V CB -1.086 30.738 31.823 0.003 0.000 0.662 55 V HN 0.555 8.745 8.190 -0.000 0.000 0.455 56 A N -0.878 121.946 122.820 0.005 0.000 1.930 56 A HA -0.245 4.076 4.320 0.000 0.000 0.217 56 A C 2.256 179.840 177.584 0.001 0.000 1.175 56 A CA 1.730 53.771 52.037 0.007 0.000 0.627 56 A CB -0.485 18.521 19.000 0.010 0.000 0.815 56 A HN 0.500 8.650 8.150 -0.000 0.000 0.443 57 Q N -0.281 119.517 119.800 -0.003 0.000 2.050 57 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 57 Q C 2.044 178.041 176.000 -0.005 0.000 0.980 57 Q CA 1.328 57.127 55.803 -0.007 0.000 0.840 57 Q CB -0.306 28.427 28.738 -0.008 0.000 0.898 57 Q HN 0.625 8.895 8.270 -0.000 0.000 0.424 58 L N 0.268 121.490 121.223 -0.003 0.000 2.093 58 L HA -0.135 4.205 4.340 0.000 0.000 0.208 58 L C 2.332 179.202 176.870 -0.000 0.000 1.085 58 L CA 1.373 56.212 54.840 -0.002 0.000 0.755 58 L CB -0.784 41.274 42.059 -0.001 0.000 0.904 58 L HN 0.230 8.460 8.230 -0.000 0.000 0.435 59 A N -0.175 122.647 122.820 0.002 0.000 1.940 59 A HA -0.154 4.166 4.320 0.000 0.000 0.219 59 A C 2.298 179.883 177.584 0.002 0.000 1.176 59 A CA 1.630 53.669 52.037 0.004 0.000 0.631 59 A CB -1.056 17.949 19.000 0.009 0.000 0.814 59 A HN 0.495 8.645 8.150 -0.000 0.000 0.446 60 G N 0.103 108.903 108.800 -0.001 0.000 2.421 60 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 60 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 60 G C 1.524 176.422 174.900 -0.003 0.000 1.171 60 G CA 1.119 46.217 45.100 -0.004 0.000 0.775 60 G HN 0.485 8.775 8.290 -0.000 0.000 0.543 61 I N 0.413 120.981 120.570 -0.003 0.000 2.226 61 I HA -0.141 4.029 4.170 0.000 0.000 0.245 61 I C 2.700 178.816 176.117 -0.001 0.000 1.100 61 I CA 0.721 62.020 61.300 -0.003 0.000 1.374 61 I CB -0.226 37.772 38.000 -0.003 0.000 1.057 61 I HN 0.128 8.338 8.210 -0.000 0.000 0.413 62 L N 0.468 121.691 121.223 0.000 0.000 2.083 62 L HA -0.177 4.163 4.340 0.000 0.000 0.209 62 L C 2.828 179.699 176.870 0.002 0.000 1.083 62 L CA 1.231 56.072 54.840 0.001 0.000 0.752 62 L CB -0.708 41.352 42.059 0.002 0.000 0.899 62 L HN 0.232 8.462 8.230 -0.000 0.000 0.433 63 A N 0.054 122.874 122.820 0.002 0.000 1.930 63 A HA -0.121 4.199 4.320 0.000 0.000 0.217 63 A C 2.563 180.148 177.584 0.001 0.000 1.175 63 A CA 1.527 53.565 52.037 0.001 0.000 0.627 63 A CB -0.642 18.359 19.000 0.001 0.000 0.815 63 A HN 0.378 8.528 8.150 -0.000 0.000 0.443 64 A N 0.059 122.879 122.820 0.001 0.000 1.908 64 A HA -0.196 4.124 4.320 0.000 0.000 0.218 64 A C 2.096 179.682 177.584 0.004 0.000 1.181 64 A CA 1.849 53.887 52.037 0.002 0.000 0.627 64 A CB -0.435 18.566 19.000 0.002 0.000 0.818 64 A HN 0.533 8.683 8.150 -0.000 0.000 0.445 65 K N -0.450 119.952 120.400 0.004 0.000 2.217 65 K HA -0.047 4.273 4.320 0.000 0.000 0.202 65 K C 1.220 177.823 176.600 0.005 0.000 1.051 65 K CA 1.183 57.473 56.287 0.005 0.000 0.952 65 K CB -0.061 32.441 32.500 0.004 0.000 0.736 65 K HN 0.408 8.658 8.250 -0.000 0.000 0.453 66 K N 0.223 120.625 120.400 0.003 0.000 2.387 66 K HA 0.080 4.400 4.320 0.000 0.000 0.198 66 K C 1.344 177.946 176.600 0.002 0.000 1.022 66 K CA 0.138 56.426 56.287 0.003 0.000 1.128 66 K CB 0.496 32.997 32.500 0.002 0.000 0.853 66 K HN 0.001 8.251 8.250 -0.000 0.000 0.523 67 T N 1.494 116.050 114.554 0.003 0.000 2.665 67 T HA -0.224 4.126 4.350 0.000 0.000 0.268 67 T C 2.030 176.731 174.700 0.002 0.000 1.035 67 T CA 1.768 63.869 62.100 0.003 0.000 1.151 67 T CB -0.158 68.713 68.868 0.005 0.000 0.862 67 T HN 0.370 8.610 8.240 -0.000 0.000 0.438 68 A N 1.089 123.912 122.820 0.005 0.000 2.019 68 A HA -0.123 4.197 4.320 0.000 0.000 0.219 68 A C 2.050 179.630 177.584 -0.007 0.000 1.164 68 A CA 1.859 53.897 52.037 0.002 0.000 0.644 68 A CB -0.591 18.415 19.000 0.009 0.000 0.805 68 A HN 0.474 8.624 8.150 -0.000 0.000 0.449 69 D N -0.839 119.558 120.400 -0.004 0.000 2.277 69 D HA 0.030 4.670 4.640 0.000 0.000 0.208 69 D C 1.658 177.953 176.300 -0.008 0.000 0.962 69 D CA 0.707 54.703 54.000 -0.007 0.000 0.865 69 D CB -0.004 40.794 40.800 -0.003 0.000 0.939 69 D HN 0.450 8.820 8.370 -0.000 0.000 0.510 70 L N -0.327 120.891 121.223 -0.007 0.000 2.357 70 L HA 0.180 4.520 4.340 0.000 0.000 0.211 70 L C 0.195 177.058 176.870 -0.011 0.000 1.075 70 L CA 0.062 54.897 54.840 -0.008 0.000 0.830 70 L CB 0.447 42.502 42.059 -0.006 0.000 0.996 70 L HN -0.035 8.195 8.230 -0.000 0.000 0.467 71 I N 0.848 121.411 120.570 -0.012 0.000 2.307 71 I HA 0.212 4.382 4.170 0.000 0.000 0.287 71 I C -1.459 174.644 176.117 -0.024 0.000 1.054 71 I CA -2.519 58.771 61.300 -0.016 0.000 1.218 71 I CB 0.376 38.370 38.000 -0.011 0.000 1.398 71 I HN -0.214 7.996 8.210 -0.000 0.000 0.475 72 P HA -0.203 4.217 4.420 -0.000 0.000 0.218 72 P C 1.493 178.760 177.300 -0.055 0.000 1.165 72 P CA 1.761 64.840 63.100 -0.036 0.000 0.922 72 P CB 0.264 31.946 31.700 -0.030 0.000 0.794 73 L N -2.418 118.770 121.223 -0.059 0.000 2.592 73 L HA 0.110 4.450 4.340 0.000 0.000 0.227 73 L C 1.130 177.923 176.870 -0.129 0.000 1.127 73 L CA -0.484 54.299 54.840 -0.096 0.000 0.884 73 L CB -0.636 41.381 42.059 -0.070 0.000 1.065 73 L HN 0.074 8.304 8.230 -0.000 0.000 0.457 74 C N 1.009 120.267 119.300 -0.070 0.000 2.653 74 C HA 0.104 4.564 4.460 0.000 0.000 0.421 74 C C 0.844 175.803 174.990 -0.052 0.000 1.334 74 C CA -0.367 58.639 59.018 -0.019 0.000 1.885 74 C CB -0.543 27.200 27.740 0.005 0.000 2.645 74 C HN 0.348 8.578 8.230 -0.000 0.000 0.601 75 H N 4.956 124.020 119.070 -0.010 0.000 2.683 75 H HA 0.351 4.907 4.556 0.000 0.000 0.339 75 H C -2.057 173.268 175.328 -0.004 0.000 1.081 75 H CA -0.613 55.431 56.048 -0.007 0.000 1.432 75 H CB 0.243 30.001 29.762 -0.006 0.000 1.462 75 H HN 0.558 8.838 8.280 -0.000 0.000 0.557 76 P HA 0.188 4.607 4.420 -0.000 0.000 0.281 76 P C -1.285 176.055 177.300 0.068 0.000 1.252 76 P CA -0.513 62.622 63.100 0.059 0.000 0.778 76 P CB 0.697 32.417 31.700 0.033 0.000 0.895 77 L N 1.314 122.567 121.223 0.049 0.000 2.518 77 L HA 0.740 5.080 4.340 0.000 0.000 0.257 77 L C -2.765 174.123 176.870 0.030 0.000 0.980 77 L CA -2.288 52.577 54.840 0.040 0.000 0.837 77 L CB 0.220 42.302 42.059 0.039 0.000 1.410 77 L HN 0.141 8.371 8.230 -0.000 0.000 0.410 78 P HA 0.306 4.726 4.420 -0.000 0.000 0.279 78 P C -0.809 176.504 177.300 0.021 0.000 1.318 78 P CA -0.034 63.079 63.100 0.023 0.000 0.819 78 P CB 0.641 32.356 31.700 0.025 0.000 0.927 79 L N 3.422 124.654 121.223 0.015 0.000 2.380 79 L HA 0.141 4.481 4.340 0.000 0.000 0.273 79 L C 1.825 178.696 176.870 0.003 0.000 1.138 79 L CA 0.015 54.861 54.840 0.010 0.000 0.832 79 L CB 0.691 42.755 42.059 0.007 0.000 1.124 79 L HN 0.444 8.674 8.230 -0.000 0.000 0.454 80 T N -2.051 112.499 114.554 -0.006 0.000 3.001 80 T HA 0.315 4.665 4.350 0.000 0.000 0.251 80 T C 0.544 175.224 174.700 -0.033 0.000 1.040 80 T CA 0.164 62.250 62.100 -0.023 0.000 0.985 80 T CB 0.541 69.383 68.868 -0.044 0.000 1.011 80 T HN 0.708 8.948 8.240 -0.000 0.000 0.509 81 G N 0.280 109.066 108.800 -0.024 0.000 2.752 81 G HA2 0.526 4.486 3.960 0.000 0.000 0.298 81 G HA3 0.526 4.486 3.960 0.000 0.000 0.298 81 G C -1.958 172.935 174.900 -0.012 0.000 1.434 81 G CA -0.561 44.525 45.100 -0.024 0.000 1.004 81 G HN 0.268 8.558 8.290 -0.000 0.000 0.560 82 V N 2.020 121.928 119.914 -0.010 0.000 2.612 82 V HA 0.589 4.709 4.120 0.000 0.000 0.301 82 V C -1.039 175.050 176.094 -0.007 0.000 1.059 82 V CA -0.923 61.373 62.300 -0.006 0.000 0.886 82 V CB 1.807 33.628 31.823 -0.004 0.000 1.007 82 V HN 0.719 8.909 8.190 -0.000 0.000 0.426 83 E N 3.188 123.385 120.200 -0.005 0.000 2.210 83 E HA 0.725 5.075 4.350 0.000 0.000 0.266 83 E C -1.397 175.198 176.600 -0.008 0.000 0.883 83 E CA -0.483 55.912 56.400 -0.008 0.000 0.761 83 E CB 2.924 32.619 29.700 -0.008 0.000 1.156 83 E HN 0.410 8.770 8.360 -0.000 0.000 0.412 84 V N 3.312 123.219 119.914 -0.012 0.000 2.686 84 V HA 0.482 4.602 4.120 0.000 0.000 0.306 84 V C -0.294 175.788 176.094 -0.020 0.000 1.065 84 V CA -0.774 61.516 62.300 -0.016 0.000 0.894 84 V CB 2.244 34.058 31.823 -0.014 0.000 1.004 84 V HN 0.469 8.659 8.190 -0.000 0.000 0.424 85 R N 2.775 123.258 120.500 -0.028 0.000 2.534 85 R HA 0.804 5.144 4.340 0.000 0.000 0.301 85 R C -1.664 174.611 176.300 -0.041 0.000 0.961 85 R CA -0.646 55.436 56.100 -0.030 0.000 0.871 85 R CB 2.461 32.743 30.300 -0.031 0.000 1.170 85 R HN 0.499 8.769 8.270 -0.000 0.000 0.446 86 V N 3.743 123.638 119.914 -0.032 0.000 2.447 86 V HA 0.267 4.388 4.120 0.000 0.000 0.292 86 V C -0.394 175.688 176.094 -0.021 0.000 1.021 86 V CA -0.701 61.579 62.300 -0.033 0.000 0.850 86 V CB 1.494 33.304 31.823 -0.021 0.000 1.005 86 V HN 0.830 9.020 8.190 -0.000 0.000 0.426 87 E N 5.157 125.344 120.200 -0.022 0.000 2.317 87 E HA 0.619 4.969 4.350 0.000 0.000 0.270 87 E C -1.402 175.205 176.600 0.011 0.000 0.885 87 E CA -0.960 55.437 56.400 -0.004 0.000 0.760 87 E CB 3.133 32.831 29.700 -0.003 0.000 1.227 87 E HN 0.490 8.850 8.360 -0.000 0.000 0.434 88 L N 3.524 124.757 121.223 0.018 0.000 2.290 88 L HA 0.316 4.656 4.340 0.000 0.000 0.284 88 L C -0.841 176.051 176.870 0.036 0.000 1.078 88 L CA -0.742 54.115 54.840 0.029 0.000 0.815 88 L CB 0.499 42.571 42.059 0.022 0.000 1.162 88 L HN 0.646 8.876 8.230 -0.000 0.000 0.435 89 L N 6.645 127.900 121.223 0.053 0.000 2.417 89 L HA 0.235 4.575 4.340 0.000 0.000 0.258 89 L C 1.277 178.174 176.870 0.046 0.000 1.088 89 L CA -0.446 54.428 54.840 0.057 0.000 0.975 89 L CB 0.746 42.858 42.059 0.088 0.000 1.341 89 L HN 0.740 8.970 8.230 -0.000 0.000 0.431 90 K N 1.680 122.100 120.400 0.033 0.000 2.015 90 K HA -0.295 4.025 4.320 0.000 0.000 0.220 90 K C 2.064 178.678 176.600 0.024 0.000 1.055 90 K CA 2.091 58.393 56.287 0.026 0.000 0.951 90 K CB -0.167 32.344 32.500 0.019 0.000 0.725 90 K HN 0.676 8.926 8.250 -0.000 0.000 0.449 91 A N 1.448 124.281 122.820 0.022 0.000 1.997 91 A HA -0.242 4.078 4.320 0.000 0.000 0.221 91 A C 1.747 179.342 177.584 0.018 0.000 1.172 91 A CA 1.954 54.001 52.037 0.017 0.000 0.645 91 A CB -0.429 18.580 19.000 0.015 0.000 0.813 91 A HN 0.459 8.609 8.150 -0.000 0.000 0.454 92 E N -1.114 119.101 120.200 0.025 0.000 2.474 92 E HA 0.067 4.417 4.350 0.000 0.000 0.194 92 E C -0.375 176.241 176.600 0.027 0.000 1.041 92 E CA 0.004 56.418 56.400 0.023 0.000 0.874 92 E CB 0.060 29.779 29.700 0.032 0.000 0.914 92 E HN 0.532 8.892 8.360 -0.000 0.000 0.498 93 K N 0.803 121.223 120.400 0.032 0.000 3.150 93 K HA -0.231 4.089 4.320 0.000 0.000 0.267 93 K C -0.498 176.132 176.600 0.050 0.000 1.028 93 K CA 0.678 56.985 56.287 0.034 0.000 0.753 93 K CB -1.604 30.911 32.500 0.024 0.000 1.288 93 K HN 0.292 8.542 8.250 -0.000 0.000 0.473 94 R N -2.717 117.825 120.500 0.069 0.000 2.664 94 R HA 0.508 4.848 4.340 0.000 0.000 0.266 94 R C -1.239 175.134 176.300 0.121 0.000 1.046 94 R CA -1.199 54.963 56.100 0.103 0.000 0.885 94 R CB 1.169 31.547 30.300 0.130 0.000 1.254 94 R HN -0.073 8.197 8.270 -0.000 0.000 0.465 95 V N 1.992 121.978 119.914 0.120 0.000 2.481 95 V HA 0.489 4.609 4.120 0.000 0.000 0.286 95 V C 0.105 176.240 176.094 0.070 0.000 1.042 95 V CA -0.600 61.748 62.300 0.080 0.000 0.928 95 V CB 1.339 33.191 31.823 0.049 0.000 0.986 95 V HN 0.692 8.882 8.190 -0.000 0.000 0.462 96 R N 4.415 124.909 120.500 -0.010 0.000 2.445 96 R HA 0.737 5.077 4.340 0.000 0.000 0.308 96 R C -1.424 174.734 176.300 -0.236 0.000 0.961 96 R CA -0.569 55.389 56.100 -0.237 0.000 0.862 96 R CB 1.236 31.438 30.300 -0.164 0.000 1.144 96 R HN 0.701 8.971 8.270 -0.000 0.000 0.447 97 I N 2.544 122.909 120.570 -0.342 0.000 2.509 97 I HA 0.366 4.536 4.170 0.000 0.000 0.293 97 I C -0.521 175.468 176.117 -0.213 0.000 1.020 97 I CA -0.578 60.600 61.300 -0.202 0.000 1.088 97 I CB 2.125 40.042 38.000 -0.138 0.000 1.267 97 I HN 0.638 8.848 8.210 -0.000 0.000 0.430 98 E N 4.708 124.833 120.200 -0.125 0.000 2.293 98 E HA 0.839 5.189 4.350 0.000 0.000 0.270 98 E C -1.795 174.778 176.600 -0.045 0.000 0.879 98 E CA -0.869 55.480 56.400 -0.085 0.000 0.756 98 E CB 2.289 31.950 29.700 -0.066 0.000 1.208 98 E HN 0.712 9.072 8.360 -0.000 0.000 0.428 99 A N 2.625 125.432 122.820 -0.022 0.000 2.455 99 A HA 0.626 4.946 4.320 0.000 0.000 0.300 99 A C -1.090 176.502 177.584 0.014 0.000 1.040 99 A CA -0.584 51.449 52.037 -0.007 0.000 0.697 99 A CB 2.158 21.152 19.000 -0.010 0.000 1.265 99 A HN 0.458 8.608 8.150 -0.000 0.000 0.407 100 T N 1.764 116.327 114.554 0.016 0.000 2.840 100 T HA 0.589 4.939 4.350 0.000 0.000 0.287 100 T C -0.638 174.076 174.700 0.023 0.000 0.991 100 T CA -0.304 61.816 62.100 0.033 0.000 0.964 100 T CB 1.225 70.113 68.868 0.033 0.000 0.954 100 T HN 0.585 8.825 8.240 -0.000 0.000 0.438 101 V N 3.846 123.777 119.914 0.029 0.000 2.715 101 V HA 0.660 4.780 4.120 0.000 0.000 0.310 101 V C -0.286 175.821 176.094 0.022 0.000 1.054 101 V CA -0.951 61.360 62.300 0.018 0.000 0.928 101 V CB 2.194 34.026 31.823 0.014 0.000 1.007 101 V HN 0.749 8.939 8.190 -0.000 0.000 0.437 102 K N 1.012 121.418 120.400 0.010 0.000 2.482 102 K HA 0.855 5.175 4.320 0.000 0.000 0.257 102 K C -0.887 175.717 176.600 0.007 0.000 0.969 102 K CA -0.681 55.610 56.287 0.007 0.000 0.842 102 K CB 2.474 34.961 32.500 -0.022 0.000 1.359 102 K HN 0.767 9.017 8.250 -0.000 0.000 0.441 103 T N 0.009 114.578 114.554 0.025 0.000 2.677 103 T HA 0.285 4.635 4.350 0.000 0.000 0.305 103 T C -2.050 172.720 174.700 0.117 0.000 1.569 103 T CA -0.801 61.326 62.100 0.045 0.000 0.984 103 T CB 1.371 70.263 68.868 0.041 0.000 1.629 103 T HN 0.530 8.770 8.240 -0.000 0.000 0.494 104 K N 1.366 121.849 120.400 0.139 0.000 2.616 104 K HA 0.762 5.082 4.320 0.000 0.000 0.241 104 K C -0.972 175.689 176.600 0.102 0.000 0.961 104 K CA -0.426 55.996 56.287 0.225 0.000 0.942 104 K CB 0.628 33.311 32.500 0.304 0.000 1.153 104 K HN 0.816 9.066 8.250 -0.000 0.000 0.452 105 A N 3.132 125.989 122.820 0.061 0.000 2.524 105 A HA 0.387 4.708 4.320 0.000 0.000 0.303 105 A C -0.790 176.779 177.584 -0.024 0.000 1.195 105 A CA -0.644 51.400 52.037 0.011 0.000 0.651 105 A CB 0.903 19.905 19.000 0.004 0.000 1.323 105 A HN 0.612 8.761 8.150 -0.000 0.000 0.479 106 E N 0.111 120.274 120.200 -0.062 0.000 2.474 106 E HA 0.223 4.573 4.350 0.000 0.000 0.195 106 E C 0.102 176.621 176.600 -0.134 0.000 1.039 106 E CA 0.897 57.242 56.400 -0.092 0.000 0.881 106 E CB 0.609 30.248 29.700 -0.101 0.000 0.970 106 E HN 0.714 9.074 8.360 -0.000 0.000 0.486 107 T N -2.888 111.582 114.554 -0.139 0.000 2.896 107 T HA 0.677 5.027 4.350 0.000 0.000 0.297 107 T C 0.582 175.238 174.700 -0.073 0.000 1.108 107 T CA -0.771 61.239 62.100 -0.150 0.000 1.004 107 T CB 1.675 70.376 68.868 -0.279 0.000 1.159 107 T HN 0.007 8.247 8.240 -0.000 0.000 0.499 108 G N -0.325 108.440 108.800 -0.058 0.000 2.651 108 G HA2 0.454 4.415 3.960 0.000 0.000 0.260 108 G HA3 0.454 4.415 3.960 0.000 0.000 0.260 108 G C 0.618 175.505 174.900 -0.021 0.000 1.216 108 G CA -0.231 44.847 45.100 -0.037 0.000 0.913 108 G HN 1.565 9.855 8.290 -0.000 0.000 0.535 109 V N -2.271 117.635 119.914 -0.014 0.000 3.006 109 V HA 0.308 4.428 4.120 0.000 0.000 0.357 109 V C 1.138 177.225 176.094 -0.011 0.000 1.377 109 V CA -0.078 62.220 62.300 -0.004 0.000 1.198 109 V CB 0.001 31.830 31.823 0.009 0.000 1.216 109 V HN 0.568 8.758 8.190 -0.000 0.000 0.520 110 E N 0.569 120.750 120.200 -0.033 0.000 2.153 110 E HA -0.103 4.247 4.350 0.000 0.000 0.194 110 E C 1.968 178.549 176.600 -0.032 0.000 0.988 110 E CA 1.565 57.937 56.400 -0.047 0.000 0.811 110 E CB -0.242 29.400 29.700 -0.097 0.000 0.746 110 E HN 0.413 8.773 8.360 -0.000 0.000 0.466 111 M N 0.317 119.903 119.600 -0.024 0.000 2.132 111 M HA -0.103 4.377 4.480 0.000 0.000 0.263 111 M C 1.811 178.107 176.300 -0.007 0.000 1.065 111 M CA 1.449 56.740 55.300 -0.015 0.000 1.122 111 M CB -0.694 31.903 32.600 -0.005 0.000 1.365 111 M HN -0.005 8.285 8.290 -0.000 0.000 0.411 112 E N 0.476 120.675 120.200 -0.001 0.000 2.077 112 E HA -0.056 4.294 4.350 0.000 0.000 0.193 112 E C 2.120 178.721 176.600 0.002 0.000 0.989 112 E CA 1.648 58.049 56.400 0.003 0.000 0.800 112 E CB -0.402 29.302 29.700 0.007 0.000 0.746 112 E HN 0.496 8.856 8.360 -0.000 0.000 0.452 113 A N 0.349 123.171 122.820 0.003 0.000 1.897 113 A HA -0.129 4.191 4.320 0.000 0.000 0.215 113 A C 2.073 179.658 177.584 0.002 0.000 1.181 113 A CA 1.216 53.258 52.037 0.007 0.000 0.620 113 A CB -0.280 18.731 19.000 0.019 0.000 0.821 113 A HN 0.119 8.269 8.150 -0.000 0.000 0.443 114 M N -0.327 119.271 119.600 -0.002 0.000 2.132 114 M HA -0.097 4.383 4.480 0.000 0.000 0.263 114 M C 2.177 178.474 176.300 -0.005 0.000 1.065 114 M CA 1.947 57.245 55.300 -0.004 0.000 1.122 114 M CB -1.740 30.854 32.600 -0.011 0.000 1.365 114 M HN 0.436 8.726 8.290 -0.000 0.000 0.411 115 T N 1.122 115.673 114.554 -0.005 0.000 2.777 115 T HA -0.036 4.314 4.350 0.000 0.000 0.266 115 T C 1.931 176.628 174.700 -0.004 0.000 1.040 115 T CA 1.501 63.598 62.100 -0.004 0.000 1.141 115 T CB -0.329 68.537 68.868 -0.004 0.000 0.868 115 T HN 0.468 8.708 8.240 -0.000 0.000 0.444 116 A N 0.807 123.625 122.820 -0.004 0.000 1.892 116 A HA -0.176 4.144 4.320 0.000 0.000 0.218 116 A C 2.711 180.289 177.584 -0.010 0.000 1.188 116 A CA 1.787 53.821 52.037 -0.005 0.000 0.631 116 A CB -1.392 17.605 19.000 -0.005 0.000 0.822 116 A HN 0.637 8.787 8.150 -0.000 0.000 0.447 117 C N -1.222 118.069 119.300 -0.015 0.000 2.446 117 C HA 0.105 4.565 4.460 0.000 0.000 0.277 117 C C 3.338 178.318 174.990 -0.017 0.000 1.275 117 C CA 0.677 59.679 59.018 -0.026 0.000 1.727 117 C CB -1.382 26.338 27.740 -0.034 0.000 2.010 117 C HN 0.710 8.940 8.230 -0.000 0.000 0.486 118 A N 0.322 123.137 122.820 -0.008 0.000 1.877 118 A HA -0.099 4.221 4.320 0.000 0.000 0.216 118 A C 2.259 179.843 177.584 -0.000 0.000 1.186 118 A CA 2.166 54.201 52.037 -0.003 0.000 0.620 118 A CB -0.719 18.279 19.000 -0.004 0.000 0.822 118 A HN 0.370 8.520 8.150 -0.000 0.000 0.443 119 V N -0.242 119.673 119.914 0.001 0.000 2.548 119 V HA -0.162 3.958 4.120 0.000 0.000 0.249 119 V C 2.984 179.085 176.094 0.012 0.000 1.055 119 V CA 1.628 63.932 62.300 0.007 0.000 1.065 119 V CB -1.103 30.723 31.823 0.005 0.000 0.681 119 V HN 0.605 8.795 8.190 -0.000 0.000 0.462 120 A N 0.209 123.031 122.820 0.004 0.000 1.933 120 A HA -0.088 4.232 4.320 0.000 0.000 0.218 120 A C 2.425 180.019 177.584 0.016 0.000 1.175 120 A CA 1.970 54.009 52.037 0.005 0.000 0.628 120 A CB -0.671 18.323 19.000 -0.010 0.000 0.814 120 A HN 0.543 8.693 8.150 -0.000 0.000 0.444 121 A N -0.254 122.575 122.820 0.015 0.000 1.898 121 A HA -0.010 4.310 4.320 0.000 0.000 0.216 121 A C 2.138 179.764 177.584 0.069 0.000 1.181 121 A CA 1.433 53.491 52.037 0.035 0.000 0.620 121 A CB -0.596 18.418 19.000 0.024 0.000 0.819 121 A HN 0.460 8.610 8.150 -0.000 0.000 0.442 122 L N -0.644 120.610 121.223 0.052 0.000 2.131 122 L HA -0.150 4.190 4.340 0.000 0.000 0.210 122 L C 2.680 179.627 176.870 0.127 0.000 1.092 122 L CA 1.657 56.543 54.840 0.077 0.000 0.759 122 L CB -0.685 41.395 42.059 0.034 0.000 0.903 122 L HN 0.339 8.569 8.230 -0.000 0.000 0.435 123 T N -0.945 113.656 114.554 0.079 0.000 2.857 123 T HA -0.108 4.242 4.350 0.000 0.000 0.266 123 T C 2.017 176.758 174.700 0.067 0.000 1.048 123 T CA 0.996 63.135 62.100 0.065 0.000 1.139 123 T CB -0.074 68.816 68.868 0.035 0.000 0.874 123 T HN 0.047 8.287 8.240 -0.000 0.000 0.455 124 V N 0.684 120.642 119.914 0.073 0.000 2.343 124 V HA -0.187 3.933 4.120 0.000 0.000 0.247 124 V C 2.009 178.150 176.094 0.079 0.000 1.051 124 V CA 1.624 63.962 62.300 0.062 0.000 1.036 124 V CB -0.714 31.148 31.823 0.065 0.000 0.654 124 V HN 0.500 8.690 8.190 -0.000 0.000 0.451 125 Y N 1.525 121.831 120.300 0.010 0.000 2.097 125 Y HA -0.302 4.248 4.550 0.000 0.000 0.282 125 Y C 2.391 178.296 175.900 0.008 0.000 1.152 125 Y CA 2.286 60.393 58.100 0.011 0.000 1.136 125 Y CB -0.509 37.959 38.460 0.013 0.000 0.975 125 Y HN 0.426 8.706 8.280 -0.000 0.000 0.498 126 D N -0.640 119.808 120.400 0.080 0.000 2.149 126 D HA -0.204 4.436 4.640 0.000 0.000 0.198 126 D C 1.818 178.076 176.300 -0.070 0.000 0.990 126 D CA 1.720 55.718 54.000 -0.003 0.000 0.839 126 D CB -0.099 40.739 40.800 0.063 0.000 0.948 126 D HN 0.271 8.641 8.370 -0.000 0.000 0.460 127 M N -0.464 119.111 119.600 -0.042 0.000 2.619 127 M HA 0.096 4.576 4.480 0.000 0.000 0.251 127 M C 1.209 177.467 176.300 -0.070 0.000 1.106 127 M CA 0.705 55.979 55.300 -0.043 0.000 1.086 127 M CB -0.014 32.577 32.600 -0.016 0.000 1.465 127 M HN 0.213 8.503 8.290 -0.000 0.000 0.506 128 L N -0.738 120.411 121.223 -0.123 0.000 3.039 128 L HA 0.063 4.403 4.340 0.000 0.000 0.269 128 L C 1.930 178.673 176.870 -0.213 0.000 1.169 128 L CA -0.039 54.722 54.840 -0.130 0.000 0.986 128 L CB 0.081 42.089 42.059 -0.085 0.000 1.377 128 L HN 0.229 8.459 8.230 -0.000 0.000 0.575 129 K N 1.108 121.282 120.400 -0.377 0.000 2.281 129 K HA -0.072 4.248 4.320 0.000 0.000 0.203 129 K C 1.777 178.244 176.600 -0.222 0.000 1.046 129 K CA 1.323 57.328 56.287 -0.469 0.000 0.938 129 K CB -0.227 31.817 32.500 -0.760 0.000 0.737 129 K HN 0.179 8.429 8.250 -0.000 0.000 0.458 130 A N 1.409 124.138 122.820 -0.152 0.000 2.019 130 A HA 0.024 4.344 4.320 0.000 0.000 0.219 130 A C 2.364 179.907 177.584 -0.069 0.000 1.164 130 A CA 1.511 53.495 52.037 -0.088 0.000 0.644 130 A CB -0.507 18.454 19.000 -0.065 0.000 0.805 130 A HN 0.522 8.672 8.150 -0.000 0.000 0.449 131 A N -1.618 121.156 122.820 -0.077 0.000 1.911 131 A HA 0.407 4.727 4.320 0.000 0.000 0.212 131 A C 0.988 178.544 177.584 -0.046 0.000 1.189 131 A CA 1.150 53.157 52.037 -0.051 0.000 0.639 131 A CB 0.071 19.045 19.000 -0.044 0.000 0.839 131 A HN 0.388 8.538 8.150 -0.000 0.000 0.449 132 S N -1.017 114.643 115.700 -0.067 0.000 2.649 132 S HA 0.313 4.783 4.470 0.000 0.000 0.274 132 S C -0.214 174.351 174.600 -0.059 0.000 1.176 132 S CA -0.667 57.509 58.200 -0.040 0.000 0.988 132 S CB 1.699 64.892 63.200 -0.011 0.000 1.071 132 S HN 0.389 8.699 8.310 -0.000 0.000 0.478 133 K N 1.276 121.669 120.400 -0.013 0.000 2.459 133 K HA 0.088 4.408 4.320 0.000 0.000 0.193 133 K C 1.634 178.344 176.600 0.183 0.000 1.030 133 K CA 0.383 56.701 56.287 0.051 0.000 1.026 133 K CB 0.110 32.650 32.500 0.066 0.000 0.809 133 K HN 0.658 8.908 8.250 -0.000 0.000 0.504 134 G N 1.133 110.005 108.800 0.120 0.000 2.985 134 G HA2 0.061 4.021 3.960 0.000 0.000 0.209 134 G HA3 0.061 4.021 3.960 0.000 0.000 0.209 134 G C 0.460 175.452 174.900 0.153 0.000 1.165 134 G CA -0.332 44.842 45.100 0.124 0.000 0.776 134 G HN 0.042 8.332 8.290 -0.000 0.000 0.541 135 L N 0.994 122.346 121.223 0.215 0.000 2.543 135 L HA 0.143 4.483 4.340 0.000 0.000 0.285 135 L C -0.071 176.925 176.870 0.209 0.000 1.236 135 L CA 0.024 54.995 54.840 0.218 0.000 0.871 135 L CB 0.856 43.072 42.059 0.261 0.000 1.121 135 L HN -0.169 8.061 8.230 -0.000 0.000 0.501 136 V N 4.401 124.390 119.914 0.125 0.000 2.604 136 V HA 0.399 4.519 4.120 0.000 0.000 0.305 136 V C 0.122 176.256 176.094 0.066 0.000 1.043 136 V CA -0.491 61.847 62.300 0.063 0.000 0.888 136 V CB 2.088 33.937 31.823 0.043 0.000 0.995 136 V HN 0.468 8.658 8.190 -0.000 0.000 0.429 137 I N 4.551 125.136 120.570 0.025 0.000 2.325 137 I HA 0.446 4.616 4.170 0.000 0.000 0.291 137 I C 0.368 176.520 176.117 0.058 0.000 1.019 137 I CA 0.326 61.654 61.300 0.047 0.000 1.302 137 I CB 1.422 39.424 38.000 0.003 0.000 1.401 137 I HN 0.792 9.002 8.210 -0.000 0.000 0.485 138 S N 5.423 121.189 115.700 0.111 0.000 2.568 138 S HA 0.419 4.889 4.470 0.000 0.000 0.293 138 S C -0.452 174.261 174.600 0.187 0.000 1.089 138 S CA -0.674 57.589 58.200 0.106 0.000 0.945 138 S CB 2.112 65.350 63.200 0.063 0.000 1.077 138 S HN 0.576 8.886 8.310 -0.000 0.000 0.485 139 Q N 0.021 119.902 119.800 0.135 0.000 2.453 139 Q HA -0.108 4.232 4.340 0.000 0.000 0.330 139 Q C -0.777 175.356 176.000 0.221 0.000 1.417 139 Q CA 0.426 56.337 55.803 0.181 0.000 0.902 139 Q CB -2.036 26.816 28.738 0.191 0.000 1.154 139 Q HN 0.720 8.990 8.270 -0.000 0.000 0.395 140 V N 2.248 122.238 119.914 0.127 0.000 2.427 140 V HA 0.380 4.500 4.120 0.000 0.000 0.268 140 V C 0.939 177.085 176.094 0.086 0.000 1.046 140 V CA 0.400 62.752 62.300 0.087 0.000 0.970 140 V CB 0.739 32.589 31.823 0.045 0.000 1.001 140 V HN 0.453 8.643 8.190 -0.000 0.000 0.476 141 R N 4.016 124.576 120.500 0.100 0.000 2.710 141 R HA 0.697 5.037 4.340 0.000 0.000 0.270 141 R C -1.716 174.654 176.300 0.117 0.000 1.021 141 R CA -1.117 55.048 56.100 0.108 0.000 0.889 141 R CB 1.647 32.038 30.300 0.151 0.000 1.243 141 R HN 0.425 8.695 8.270 -0.000 0.000 0.464 142 L N 1.878 123.174 121.223 0.122 0.000 2.371 142 L HA 0.295 4.635 4.340 0.000 0.000 0.272 142 L C 0.190 177.289 176.870 0.382 0.000 1.124 142 L CA -0.121 54.814 54.840 0.159 0.000 0.816 142 L CB 1.088 43.132 42.059 -0.026 0.000 1.129 142 L HN 0.808 9.038 8.230 -0.000 0.000 0.448 143 L N 3.406 124.848 121.223 0.365 0.000 2.547 143 L HA 0.285 4.625 4.340 0.000 0.000 0.218 143 L C 0.165 177.294 176.870 0.432 0.000 1.048 143 L CA -0.155 54.889 54.840 0.341 0.000 0.859 143 L CB 0.092 42.268 42.059 0.195 0.000 1.128 143 L HN 0.621 8.851 8.230 -0.000 0.000 0.483 144 H N 0.878 120.151 119.070 0.339 0.000 3.042 144 H HA 0.440 4.996 4.556 0.000 0.000 0.346 144 H C -1.805 173.693 175.328 0.283 0.000 1.294 144 H CA -0.661 55.578 56.048 0.319 0.000 1.141 144 H CB 2.562 32.408 29.762 0.139 0.000 1.872 144 H HN -0.000 8.280 8.280 -0.000 0.000 0.541 145 K N 2.184 122.203 120.400 -0.636 0.000 2.569 145 K HA 0.737 5.057 4.320 0.000 0.000 0.259 145 K C -2.228 174.078 176.600 -0.490 0.000 0.932 145 K CA -0.444 55.587 56.287 -0.427 0.000 0.833 145 K CB 1.584 34.005 32.500 -0.133 0.000 1.340 145 K HN 0.647 8.897 8.250 -0.000 0.000 0.429 146 A N 1.302 123.984 122.820 -0.231 0.000 2.527 146 A HA 0.993 5.313 4.320 0.000 0.000 0.293 146 A C 0.097 177.690 177.584 0.015 0.000 1.117 146 A CA -0.509 51.502 52.037 -0.044 0.000 0.723 146 A CB 1.058 20.121 19.000 0.105 0.000 1.313 146 A HN 2.023 10.173 8.150 -0.000 0.000 0.411 147 G N -1.027 107.795 108.800 0.037 0.000 2.690 147 G HA2 0.611 4.572 3.960 0.000 0.000 0.686 147 G HA3 0.611 4.572 3.960 0.000 0.000 0.686 147 G C 0.929 175.833 174.900 0.006 0.000 1.277 147 G CA 0.447 45.567 45.100 0.034 0.000 0.799 147 G HN 3.120 11.410 8.290 -0.000 0.000 0.613 148 G N -0.159 108.638 108.800 -0.005 0.000 2.705 148 G HA2 0.124 4.084 3.960 0.000 0.000 0.686 148 G HA3 0.124 4.084 3.960 0.000 0.000 0.686 148 G C 0.674 175.568 174.900 -0.010 0.000 1.285 148 G CA 0.520 45.609 45.100 -0.018 0.000 0.800 148 G HN 1.312 9.602 8.290 -0.000 0.000 0.611 149 K N 0.199 120.590 120.400 -0.015 0.000 2.211 149 K HA -0.129 4.191 4.320 0.000 0.000 0.204 149 K C 2.812 179.414 176.600 0.004 0.000 1.047 149 K CA 1.843 58.126 56.287 -0.007 0.000 0.935 149 K CB -0.192 32.301 32.500 -0.011 0.000 0.728 149 K HN 0.790 9.040 8.250 -0.000 0.000 0.452 150 S N -0.109 115.593 115.700 0.004 0.000 2.603 150 S HA 0.066 4.536 4.470 0.000 0.000 0.229 150 S C 1.194 175.820 174.600 0.042 0.000 0.972 150 S CA 0.230 58.442 58.200 0.021 0.000 0.935 150 S CB -0.382 62.825 63.200 0.012 0.000 0.769 150 S HN 0.480 8.790 8.310 -0.000 0.000 0.536 151 G N 1.439 110.259 108.800 0.034 0.000 2.552 151 G HA2 -0.322 3.639 3.960 0.000 0.000 0.265 151 G HA3 -0.322 3.639 3.960 0.000 0.000 0.265 151 G C -0.386 174.554 174.900 0.068 0.000 1.234 151 G CA 0.192 45.320 45.100 0.047 0.000 0.944 151 G HN 0.715 9.005 8.290 -0.000 0.000 0.568 152 E N -0.565 119.686 120.200 0.085 0.000 2.354 152 E HA 0.518 4.868 4.350 0.000 0.000 0.269 152 E C -0.627 176.072 176.600 0.165 0.000 1.036 152 E CA -0.248 56.216 56.400 0.107 0.000 0.876 152 E CB 0.553 30.325 29.700 0.120 0.000 1.009 152 E HN 0.718 9.078 8.360 -0.000 0.000 0.416 153 W N 4.511 125.774 121.300 -0.061 0.000 3.129 153 W HA 0.507 5.167 4.660 0.000 0.000 0.333 153 W C -1.469 175.062 176.519 0.019 0.000 1.141 153 W CA -0.790 56.537 57.345 -0.031 0.000 1.224 153 W CB 1.253 30.676 29.460 -0.061 0.000 1.393 153 W HN 0.489 8.669 8.180 -0.000 0.000 0.499 154 R N 5.060 125.084 120.500 -0.793 0.000 2.535 154 R HA 0.379 4.719 4.340 0.000 0.000 0.274 154 R C -0.176 175.433 176.300 -1.151 0.000 1.090 154 R CA -0.878 54.837 56.100 -0.642 0.000 0.930 154 R CB 1.900 32.098 30.300 -0.171 0.000 1.223 154 R HN 0.793 9.063 8.270 -0.000 0.000 0.441 155 R N 0.000 119.946 120.500 -0.924 0.000 2.786 155 R HA 0.000 4.340 4.340 0.000 0.000 0.208 155 R CA 0.000 55.767 56.100 -0.555 0.000 0.921 155 R CB 0.000 30.254 30.300 -0.077 0.000 0.687 155 R HN 0.000 8.270 8.270 -0.000 0.000 0.535