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 1n34_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEA 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 5 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 5 P C 0.000 177.299 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 6 T N -0.133 114.420 114.554 -0.001 0.000 2.932 6 T HA 0.139 4.489 4.350 0.000 0.000 0.312 6 T C 1.528 176.228 174.700 -0.001 0.000 1.071 6 T CA -0.575 61.524 62.100 -0.001 0.000 1.128 6 T CB 0.540 69.407 68.868 -0.001 0.000 0.984 6 T HN 0.198 8.438 8.240 -0.000 0.000 0.549 7 I N 2.272 122.841 120.570 -0.001 0.000 2.091 7 I HA -0.241 3.929 4.170 0.000 0.000 0.240 7 I C 2.572 178.688 176.117 -0.001 0.000 1.046 7 I CA 1.881 63.181 61.300 -0.001 0.000 1.306 7 I CB -1.969 36.030 38.000 -0.001 0.000 1.018 7 I HN 0.815 9.025 8.210 -0.000 0.000 0.404 8 N N 0.609 119.308 118.700 -0.001 0.000 2.069 8 N HA -0.251 4.489 4.740 0.000 0.000 0.196 8 N C 1.845 177.354 175.510 -0.001 0.000 1.024 8 N CA 1.744 54.793 53.050 -0.001 0.000 0.869 8 N CB -0.104 38.383 38.487 -0.001 0.000 1.035 8 N HN 0.448 8.828 8.380 -0.000 0.000 0.434 9 Q N -0.539 119.261 119.800 -0.001 0.000 2.030 9 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 9 Q C 1.928 177.927 176.000 -0.001 0.000 0.986 9 Q CA 0.875 56.677 55.803 -0.001 0.000 0.843 9 Q CB -0.263 28.474 28.738 -0.001 0.000 0.904 9 Q HN 0.372 8.642 8.270 -0.000 0.000 0.420 10 L N 0.439 121.661 121.223 -0.001 0.000 1.990 10 L HA -0.213 4.127 4.340 0.000 0.000 0.213 10 L C 2.432 179.301 176.870 -0.001 0.000 1.072 10 L CA 1.570 56.410 54.840 -0.001 0.000 0.755 10 L CB -1.095 40.963 42.059 -0.002 0.000 0.889 10 L HN 0.152 8.382 8.230 -0.000 0.000 0.432 11 V N 0.777 120.690 119.914 -0.001 0.000 2.214 11 V HA -0.314 3.806 4.120 0.000 0.000 0.245 11 V C 2.671 178.765 176.094 -0.001 0.000 1.047 11 V CA 2.268 64.567 62.300 -0.001 0.000 0.998 11 V CB -0.709 31.114 31.823 -0.001 0.000 0.633 11 V HN 0.566 8.756 8.190 -0.000 0.000 0.446 12 R N 0.468 120.968 120.500 -0.001 0.000 2.193 12 R HA -0.142 4.198 4.340 0.000 0.000 0.229 12 R C 1.928 178.228 176.300 -0.001 0.000 1.110 12 R CA 1.332 57.432 56.100 -0.001 0.000 0.988 12 R CB -0.346 29.953 30.300 -0.001 0.000 0.871 12 R HN 0.483 8.753 8.270 -0.000 0.000 0.458 13 K N 0.195 120.595 120.400 -0.001 0.000 2.253 13 K HA 0.245 4.565 4.320 0.000 0.000 0.225 13 K C 0.439 177.038 176.600 -0.001 0.000 1.037 13 K CA 0.550 56.836 56.287 -0.001 0.000 0.928 13 K CB 0.311 32.811 32.500 -0.001 0.000 1.057 13 K HN 0.264 8.514 8.250 -0.000 0.000 0.462 14 G N 1.822 110.621 108.800 -0.001 0.000 2.788 14 G HA2 -0.130 3.830 3.960 0.000 0.000 0.686 14 G HA3 -0.130 3.830 3.960 0.000 0.000 0.686 14 G C -1.165 173.734 174.900 -0.002 0.000 1.147 14 G CA -0.948 44.151 45.100 -0.001 0.000 0.755 14 G HN 0.050 8.340 8.290 -0.000 0.000 0.634 15 R N 0.674 121.173 120.500 -0.002 0.000 2.543 15 R HA 0.257 4.597 4.340 0.000 0.000 0.277 15 R C 0.619 176.918 176.300 -0.002 0.000 1.074 15 R CA -0.324 55.775 56.100 -0.002 0.000 1.076 15 R CB 0.942 31.241 30.300 -0.003 0.000 0.993 15 R HN 0.756 9.026 8.270 -0.000 0.000 0.459 16 E N 3.190 123.389 120.200 -0.002 0.000 2.044 16 E HA 0.067 4.417 4.350 0.000 0.000 0.282 16 E C -0.676 175.922 176.600 -0.003 0.000 1.031 16 E CA -0.415 55.983 56.400 -0.002 0.000 0.824 16 E CB 0.502 30.201 29.700 -0.002 0.000 1.076 16 E HN 0.206 8.566 8.360 -0.000 0.000 0.395 17 K N 2.642 123.040 120.400 -0.003 0.000 2.436 17 K HA 0.098 4.418 4.320 0.000 0.000 0.282 17 K C -0.334 176.264 176.600 -0.004 0.000 1.044 17 K CA -0.285 55.999 56.287 -0.004 0.000 1.028 17 K CB 1.002 33.499 32.500 -0.004 0.000 0.919 17 K HN 0.255 8.505 8.250 -0.000 0.000 0.474 18 V N 4.252 124.163 119.914 -0.005 0.000 2.583 18 V HA 0.113 4.233 4.120 0.000 0.000 0.287 18 V C 0.405 176.496 176.094 -0.005 0.000 1.051 18 V CA -0.543 61.754 62.300 -0.005 0.000 1.010 18 V CB 0.974 32.794 31.823 -0.005 0.000 0.988 18 V HN 0.650 8.840 8.190 -0.000 0.000 0.478 19 R N 3.520 124.018 120.500 -0.004 0.000 2.390 19 R HA 0.394 4.734 4.340 0.000 0.000 0.291 19 R C -0.161 176.135 176.300 -0.007 0.000 1.070 19 R CA -0.212 55.885 56.100 -0.005 0.000 1.014 19 R CB 0.418 30.716 30.300 -0.002 0.000 1.007 19 R HN 0.586 8.856 8.270 -0.000 0.000 0.466 20 K N 2.424 122.819 120.400 -0.009 0.000 2.143 20 K HA 0.297 4.617 4.320 0.000 0.000 0.272 20 K C -0.435 176.159 176.600 -0.011 0.000 1.001 20 K CA -0.553 55.727 56.287 -0.012 0.000 0.915 20 K CB 1.357 33.848 32.500 -0.015 0.000 1.047 20 K HN 0.283 8.533 8.250 -0.000 0.000 0.458 21 K N 1.450 121.843 120.400 -0.011 0.000 2.413 21 K HA 0.147 4.467 4.320 0.000 0.000 0.257 21 K C -0.502 176.089 176.600 -0.015 0.000 0.946 21 K CA -0.467 55.815 56.287 -0.008 0.000 0.823 21 K CB 1.984 34.482 32.500 -0.003 0.000 1.109 21 K HN 0.515 8.765 8.250 -0.000 0.000 0.427 22 S N 1.908 117.599 115.700 -0.015 0.000 2.554 22 S HA -0.047 4.423 4.470 0.000 0.000 0.290 22 S C 0.474 175.055 174.600 -0.031 0.000 1.309 22 S CA 0.413 58.597 58.200 -0.027 0.000 1.047 22 S CB 0.335 63.520 63.200 -0.024 0.000 0.828 22 S HN 0.549 8.859 8.310 -0.000 0.000 0.509 23 K N 2.491 122.856 120.400 -0.058 0.000 2.399 23 K HA 0.289 4.609 4.320 0.000 0.000 0.204 23 K C -0.927 175.592 176.600 -0.134 0.000 1.023 23 K CA -0.058 56.182 56.287 -0.079 0.000 1.127 23 K CB 0.812 33.258 32.500 -0.089 0.000 0.856 23 K HN 0.353 8.603 8.250 -0.000 0.000 0.514 24 V N 2.111 121.956 119.914 -0.114 0.000 2.791 24 V HA 0.142 4.262 4.120 0.000 0.000 0.258 24 V C -2.780 173.305 176.094 -0.017 0.000 0.875 24 V CA -1.078 61.123 62.300 -0.164 0.000 0.922 24 V CB 1.323 33.015 31.823 -0.218 0.000 1.034 24 V HN 0.001 8.191 8.190 -0.000 0.000 0.492 25 P HA 0.294 4.714 4.420 -0.000 0.000 0.226 25 P C 1.161 178.410 177.300 -0.086 0.000 1.783 25 P CA 0.153 63.257 63.100 0.008 0.000 0.980 25 P CB 0.821 32.574 31.700 0.089 0.000 1.967 26 A N 1.374 124.231 122.820 0.062 0.000 1.940 26 A HA 0.064 4.384 4.320 0.000 0.000 0.219 26 A C 0.797 178.214 177.584 -0.280 0.000 1.176 26 A CA 1.272 53.336 52.037 0.045 0.000 0.631 26 A CB -0.726 18.355 19.000 0.136 0.000 0.814 26 A HN 0.436 8.586 8.150 -0.000 0.000 0.446 27 L N -4.618 116.467 121.223 -0.230 0.000 1.788 27 L HA -0.067 4.273 4.340 0.000 0.000 0.342 27 L C 0.574 177.380 176.870 -0.105 0.000 1.052 27 L CA 0.704 55.403 54.840 -0.235 0.000 1.185 27 L CB -0.745 41.128 42.059 -0.311 0.000 0.450 27 L HN 0.489 8.719 8.230 -0.000 0.000 0.125 28 K N 1.627 121.986 120.400 -0.068 0.000 2.790 28 K HA -0.241 4.079 4.320 0.000 0.000 0.244 28 K C 0.977 177.553 176.600 -0.041 0.000 0.948 28 K CA 1.805 58.069 56.287 -0.038 0.000 0.719 28 K CB -1.605 30.881 32.500 -0.023 0.000 1.222 28 K HN 2.216 10.466 8.250 -0.000 0.000 0.476 29 G N -0.758 108.012 108.800 -0.050 0.000 2.402 29 G HA2 -0.315 3.645 3.960 0.000 0.000 0.300 29 G HA3 -0.315 3.645 3.960 0.000 0.000 0.300 29 G C 0.250 175.111 174.900 -0.066 0.000 0.987 29 G CA 0.889 45.956 45.100 -0.056 0.000 0.881 29 G HN 0.890 9.180 8.290 -0.000 0.000 0.512 30 A N -0.186 122.601 122.820 -0.056 0.000 2.483 30 A HA 0.582 4.902 4.320 0.000 0.000 0.238 30 A C 0.237 177.747 177.584 -0.123 0.000 1.070 30 A CA -0.052 51.953 52.037 -0.054 0.000 0.770 30 A CB 0.374 19.367 19.000 -0.011 0.000 1.008 30 A HN 0.213 8.363 8.150 -0.000 0.000 0.497 31 P HA -0.078 4.342 4.420 -0.000 0.000 0.214 31 P C -0.299 176.513 177.300 -0.813 0.000 1.163 31 P CA 1.418 64.194 63.100 -0.541 0.000 0.889 31 P CB -0.004 31.413 31.700 -0.471 0.000 0.790 32 F N -3.287 116.682 119.950 0.031 0.000 2.601 32 F HA 0.587 5.114 4.527 0.000 0.000 0.309 32 F C 0.314 176.145 175.800 0.052 0.000 1.089 32 F CA -1.084 56.944 58.000 0.048 0.000 0.940 32 F CB 1.456 40.476 39.000 0.033 0.000 1.273 32 F HN -0.513 7.787 8.300 -0.000 0.000 0.450 33 R N 1.783 122.427 120.500 0.240 0.000 2.437 33 R HA 0.467 4.807 4.340 0.000 0.000 0.310 33 R C -0.584 175.807 176.300 0.152 0.000 0.955 33 R CA -0.877 55.310 56.100 0.146 0.000 0.851 33 R CB 1.421 31.756 30.300 0.057 0.000 1.161 33 R HN 0.774 9.044 8.270 -0.000 0.000 0.446 34 R N 1.134 121.726 120.500 0.154 0.000 2.577 34 R HA 0.695 5.035 4.340 0.000 0.000 0.269 34 R C -0.327 176.019 176.300 0.077 0.000 1.084 34 R CA 0.162 56.362 56.100 0.167 0.000 1.163 34 R CB 0.786 31.191 30.300 0.175 0.000 1.100 34 R HN 0.789 9.059 8.270 -0.000 0.000 0.547 35 G N 0.067 108.899 108.800 0.052 0.000 2.489 35 G HA2 0.394 4.354 3.960 0.000 0.000 0.305 35 G HA3 0.394 4.354 3.960 0.000 0.000 0.305 35 G C -1.909 172.990 174.900 -0.001 0.000 1.311 35 G CA -0.628 44.482 45.100 0.017 0.000 0.813 35 G HN 0.494 8.784 8.290 -0.000 0.000 0.480 36 V N -0.548 119.365 119.914 -0.000 0.000 2.680 36 V HA 0.493 4.613 4.120 0.000 0.000 0.309 36 V C 0.273 176.363 176.094 -0.006 0.000 1.052 36 V CA -0.762 61.539 62.300 0.002 0.000 0.908 36 V CB 1.436 33.272 31.823 0.022 0.000 1.001 36 V HN 1.007 9.197 8.190 -0.000 0.000 0.431 37 C N 2.853 122.143 119.300 -0.017 0.000 2.580 37 C HA 0.637 5.097 4.460 0.000 0.000 0.371 37 C C 1.357 176.289 174.990 -0.096 0.000 1.308 37 C CA 0.219 59.208 59.018 -0.049 0.000 2.428 37 C CB 0.805 28.513 27.740 -0.053 0.000 2.529 37 C HN 1.112 9.342 8.230 -0.000 0.000 0.657 38 T N -0.202 114.293 114.554 -0.098 0.000 2.352 38 T HA 0.220 4.570 4.350 0.000 0.000 0.186 38 T C -0.446 174.189 174.700 -0.107 0.000 0.706 38 T CA -0.358 61.671 62.100 -0.118 0.000 1.355 38 T CB -0.286 68.544 68.868 -0.064 0.000 2.156 38 T HN 0.403 8.643 8.240 -0.000 0.000 0.441 39 V N 2.716 122.589 119.914 -0.069 0.000 2.617 39 V HA 0.091 4.211 4.120 0.000 0.000 0.304 39 V C 0.466 176.532 176.094 -0.047 0.000 1.040 39 V CA 0.383 62.653 62.300 -0.051 0.000 1.149 39 V CB 0.705 32.511 31.823 -0.030 0.000 0.914 39 V HN 0.559 8.749 8.190 -0.000 0.000 0.487 40 V N 5.582 125.472 119.914 -0.040 0.000 2.940 40 V HA 0.185 4.305 4.120 0.000 0.000 0.366 40 V C 1.167 177.250 176.094 -0.019 0.000 1.353 40 V CA -0.054 62.225 62.300 -0.034 0.000 1.232 40 V CB -0.294 31.520 31.823 -0.015 0.000 1.278 40 V HN 0.865 9.055 8.190 -0.000 0.000 0.546 41 R N 0.895 121.385 120.500 -0.017 0.000 2.183 41 R HA 0.122 4.462 4.340 0.000 0.000 0.090 41 R C 0.220 176.515 176.300 -0.009 0.000 0.503 41 R CA 1.337 57.434 56.100 -0.005 0.000 1.906 41 R CB 0.163 30.461 30.300 -0.002 0.000 0.472 41 R HN 0.451 8.721 8.270 -0.000 0.000 0.701 42 T N -0.875 113.680 114.554 0.001 0.000 2.816 42 T HA 0.551 4.901 4.350 0.000 0.000 0.299 42 T C -1.443 173.268 174.700 0.019 0.000 1.230 42 T CA -0.814 61.290 62.100 0.007 0.000 1.007 42 T CB 2.087 70.964 68.868 0.015 0.000 1.289 42 T HN 0.290 8.530 8.240 -0.000 0.000 0.508 43 V N 0.990 120.923 119.914 0.031 0.000 3.147 43 V HA 0.719 4.839 4.120 0.000 0.000 0.306 43 V C -0.161 175.956 176.094 0.037 0.000 1.209 43 V CA -1.201 61.120 62.300 0.036 0.000 1.023 43 V CB 2.301 34.153 31.823 0.048 0.000 1.059 43 V HN 1.174 9.364 8.190 -0.000 0.000 0.435 44 T N 0.902 115.475 114.554 0.030 0.000 2.907 44 T HA 0.737 5.087 4.350 0.000 0.000 0.284 44 T C -2.717 171.998 174.700 0.025 0.000 1.004 44 T CA -1.875 60.240 62.100 0.026 0.000 1.063 44 T CB 1.764 70.643 68.868 0.019 0.000 0.992 44 T HN 0.462 8.702 8.240 -0.000 0.000 0.483 45 P HA 0.347 4.766 4.420 -0.000 0.000 0.278 45 P C -0.240 177.066 177.300 0.010 0.000 1.266 45 P CA -0.975 62.134 63.100 0.015 0.000 0.807 45 P CB 0.612 32.319 31.700 0.011 0.000 1.094 46 K N 1.770 122.174 120.400 0.006 0.000 2.276 46 K HA -0.002 4.318 4.320 0.000 0.000 0.259 46 K C 1.343 177.944 176.600 0.003 0.000 1.001 46 K CA 0.124 56.413 56.287 0.004 0.000 0.927 46 K CB 0.242 32.742 32.500 0.001 0.000 0.969 46 K HN 0.439 8.689 8.250 -0.000 0.000 0.490 47 K N 3.221 123.623 120.400 0.003 0.000 2.026 47 K HA -0.280 4.040 4.320 0.000 0.000 0.225 47 K C -1.020 175.582 176.600 0.002 0.000 0.925 47 K CA 2.875 59.164 56.287 0.003 0.000 1.000 47 K CB -1.370 31.131 32.500 0.001 0.000 0.806 47 K HN 0.580 8.830 8.250 -0.000 0.000 0.500 48 P HA -0.260 4.160 4.420 -0.000 0.000 0.224 48 P C -0.237 177.064 177.300 0.001 0.000 0.837 48 P CA 1.979 65.078 63.100 -0.001 0.000 1.060 48 P CB -0.357 31.341 31.700 -0.004 0.000 0.717 49 N N -2.479 116.222 118.700 0.002 0.000 2.701 49 N HA 0.439 5.179 4.740 0.000 0.000 0.290 49 N C -1.021 174.493 175.510 0.007 0.000 1.338 49 N CA -0.639 52.414 53.050 0.005 0.000 0.799 49 N CB 1.997 40.487 38.487 0.004 0.000 1.491 49 N HN 0.060 8.440 8.380 -0.000 0.000 0.540 50 S N -0.214 115.492 115.700 0.010 0.000 2.570 50 S HA 0.921 5.391 4.470 0.000 0.000 0.286 50 S C -1.525 173.086 174.600 0.017 0.000 1.099 50 S CA -0.072 58.136 58.200 0.013 0.000 0.913 50 S CB 1.510 64.717 63.200 0.012 0.000 1.085 50 S HN 0.846 9.156 8.310 -0.000 0.000 0.480 51 A N 1.642 124.475 122.820 0.021 0.000 2.395 51 A HA 0.433 4.753 4.320 0.000 0.000 0.297 51 A C -2.350 175.252 177.584 0.032 0.000 0.966 51 A CA -0.754 51.298 52.037 0.026 0.000 0.570 51 A CB -0.284 18.735 19.000 0.031 0.000 1.447 51 A HN 0.932 9.082 8.150 -0.000 0.000 0.511 52 L N 1.200 122.444 121.223 0.034 0.000 2.599 52 L HA 0.480 4.820 4.340 0.000 0.000 0.241 52 L C 0.654 177.551 176.870 0.046 0.000 1.207 52 L CA 0.016 54.878 54.840 0.036 0.000 0.987 52 L CB 0.532 42.608 42.059 0.028 0.000 1.318 52 L HN 0.621 8.851 8.230 -0.000 0.000 0.458 53 R N 0.874 121.418 120.500 0.074 0.000 2.784 53 R HA 0.241 4.581 4.340 0.000 0.000 0.266 53 R C -0.213 176.111 176.300 0.040 0.000 1.044 53 R CA 0.024 56.194 56.100 0.117 0.000 1.151 53 R CB 0.547 31.009 30.300 0.270 0.000 1.037 53 R HN 0.200 8.470 8.270 -0.000 0.000 0.478 54 K N 0.967 121.313 120.400 -0.091 0.000 2.213 54 K HA 0.405 4.725 4.320 0.000 0.000 0.270 54 K C -1.070 175.301 176.600 -0.381 0.000 1.002 54 K CA -0.425 55.708 56.287 -0.257 0.000 0.868 54 K CB 1.935 34.170 32.500 -0.441 0.000 1.093 54 K HN 0.127 8.377 8.250 -0.000 0.000 0.454 55 V N 0.915 120.701 119.914 -0.213 0.000 3.102 55 V HA 0.856 4.976 4.120 0.000 0.000 0.312 55 V C -1.219 174.801 176.094 -0.123 0.000 1.135 55 V CA -1.026 61.184 62.300 -0.150 0.000 1.022 55 V CB 2.241 34.082 31.823 0.030 0.000 1.056 55 V HN 0.817 9.007 8.190 -0.000 0.000 0.436 56 A N 2.232 125.002 122.820 -0.085 0.000 2.375 56 A HA 0.631 4.951 4.320 0.000 0.000 0.295 56 A C -0.595 176.972 177.584 -0.028 0.000 1.066 56 A CA -0.699 51.299 52.037 -0.065 0.000 0.722 56 A CB 1.102 20.052 19.000 -0.083 0.000 1.206 56 A HN 0.670 8.820 8.150 -0.000 0.000 0.435 57 K N 1.148 121.533 120.400 -0.024 0.000 2.401 57 K HA 0.405 4.725 4.320 0.000 0.000 0.278 57 K C -0.707 175.877 176.600 -0.026 0.000 1.018 57 K CA 0.256 56.534 56.287 -0.015 0.000 0.981 57 K CB 0.872 33.363 32.500 -0.016 0.000 0.933 57 K HN 0.458 8.708 8.250 -0.000 0.000 0.477 58 V N 3.132 123.031 119.914 -0.025 0.000 2.760 58 V HA 0.244 4.364 4.120 0.000 0.000 0.309 58 V C -0.449 175.632 176.094 -0.020 0.000 1.077 58 V CA -1.061 61.224 62.300 -0.024 0.000 0.910 58 V CB 1.817 33.627 31.823 -0.022 0.000 1.008 58 V HN 0.599 8.789 8.190 -0.000 0.000 0.424 59 R N 4.449 124.944 120.500 -0.009 0.000 2.248 59 R HA 0.422 4.762 4.340 0.000 0.000 0.337 59 R C -0.622 175.684 176.300 0.010 0.000 1.106 59 R CA -0.477 55.625 56.100 0.004 0.000 0.959 59 R CB -0.294 30.012 30.300 0.009 0.000 1.075 59 R HN 0.542 8.812 8.270 -0.000 0.000 0.480 60 L N 3.185 124.419 121.223 0.019 0.000 2.467 60 L HA 0.105 4.445 4.340 0.000 0.000 0.270 60 L C 1.619 178.513 176.870 0.040 0.000 1.205 60 L CA 0.612 55.466 54.840 0.023 0.000 0.828 60 L CB 0.623 42.694 42.059 0.020 0.000 1.101 60 L HN 0.810 9.040 8.230 -0.000 0.000 0.479 61 T N -3.365 111.209 114.554 0.034 0.000 3.163 61 T HA -0.076 4.274 4.350 0.000 0.000 0.260 61 T C 1.396 176.125 174.700 0.047 0.000 1.156 61 T CA 0.679 62.800 62.100 0.035 0.000 1.072 61 T CB -0.196 68.691 68.868 0.032 0.000 0.937 61 T HN 0.649 8.889 8.240 -0.000 0.000 0.528 62 S N 0.111 115.846 115.700 0.060 0.000 2.593 62 S HA 0.438 4.908 4.470 0.000 0.000 0.217 62 S C 1.975 176.687 174.600 0.186 0.000 0.966 62 S CA 0.328 58.578 58.200 0.084 0.000 0.914 62 S CB -0.579 62.619 63.200 -0.003 0.000 0.776 62 S HN 1.089 9.399 8.310 -0.000 0.000 0.523 63 G N -0.355 108.534 108.800 0.149 0.000 2.217 63 G HA2 -0.266 3.694 3.960 0.000 0.000 0.246 63 G HA3 -0.266 3.694 3.960 0.000 0.000 0.246 63 G C -0.044 174.934 174.900 0.130 0.000 0.990 63 G CA 0.190 45.362 45.100 0.121 0.000 0.627 63 G HN 0.508 8.798 8.290 -0.000 0.000 0.522 64 Y N 1.144 121.434 120.300 -0.017 0.000 2.295 64 Y HA 0.543 5.093 4.550 0.000 0.000 0.331 64 Y C 0.562 176.435 175.900 -0.045 0.000 1.311 64 Y CA -0.061 58.023 58.100 -0.028 0.000 1.430 64 Y CB 0.943 39.379 38.460 -0.039 0.000 1.339 64 Y HN 0.286 8.566 8.280 -0.000 0.000 0.552 65 E N -0.010 120.240 120.200 0.085 0.000 2.378 65 E HA 0.521 4.872 4.350 0.000 0.000 0.282 65 E C -1.368 175.239 176.600 0.012 0.000 0.910 65 E CA -0.612 55.800 56.400 0.021 0.000 0.816 65 E CB 0.839 30.536 29.700 -0.006 0.000 1.359 65 E HN 0.365 8.725 8.360 -0.000 0.000 0.397 66 V N -1.251 118.647 119.914 -0.027 0.000 3.105 66 V HA 0.835 4.955 4.120 0.000 0.000 0.311 66 V C -0.371 175.721 176.094 -0.002 0.000 1.282 66 V CA -1.124 61.166 62.300 -0.016 0.000 1.065 66 V CB 1.950 33.712 31.823 -0.100 0.000 1.136 66 V HN 0.566 8.756 8.190 -0.000 0.000 0.469 67 T N 0.323 114.912 114.554 0.058 0.000 2.947 67 T HA 0.808 5.158 4.350 0.000 0.000 0.337 67 T C -0.028 174.751 174.700 0.132 0.000 1.139 67 T CA 0.246 62.390 62.100 0.073 0.000 0.992 67 T CB 0.435 69.352 68.868 0.083 0.000 1.043 67 T HN 1.396 9.636 8.240 -0.000 0.000 0.498 68 A N 3.364 126.240 122.820 0.094 0.000 2.388 68 A HA 0.536 4.856 4.320 0.000 0.000 0.257 68 A C -0.273 177.385 177.584 0.124 0.000 1.095 68 A CA -0.622 51.510 52.037 0.158 0.000 0.791 68 A CB 0.132 19.191 19.000 0.097 0.000 1.029 68 A HN 0.833 8.983 8.150 -0.000 0.000 0.489 69 Y N 1.745 122.089 120.300 0.073 0.000 2.300 69 Y HA 0.561 5.111 4.550 0.000 0.000 0.328 69 Y C -0.185 175.595 175.900 -0.200 0.000 1.270 69 Y CA -0.609 57.447 58.100 -0.072 0.000 1.352 69 Y CB 0.650 39.046 38.460 -0.106 0.000 1.286 69 Y HN 0.522 8.802 8.280 -0.000 0.000 0.536 70 I N 7.179 126.726 120.570 -1.704 0.000 2.411 70 I HA 0.343 4.513 4.170 0.000 0.000 0.284 70 I C -2.471 172.926 176.117 -1.199 0.000 1.012 70 I CA -2.077 58.544 61.300 -1.131 0.000 1.119 70 I CB 1.484 39.015 38.000 -0.782 0.000 1.261 70 I HN 0.447 8.657 8.210 -0.000 0.000 0.448 71 P HA 0.475 4.895 4.420 -0.000 0.000 0.281 71 P C 0.136 177.277 177.300 -0.266 0.000 1.264 71 P CA 0.195 63.209 63.100 -0.144 0.000 0.824 71 P CB 1.652 33.385 31.700 0.055 0.000 1.092 72 G N 1.153 109.753 108.800 -0.333 0.000 2.756 72 G HA2 -0.162 3.798 3.960 0.000 0.000 0.678 72 G HA3 -0.162 3.798 3.960 0.000 0.000 0.678 72 G C 0.453 175.222 174.900 -0.217 0.000 1.349 72 G CA -0.334 44.496 45.100 -0.450 0.000 0.847 72 G HN 0.454 8.744 8.290 -0.000 0.000 0.548 73 E N 0.266 120.361 120.200 -0.175 0.000 1.987 73 E HA 0.160 4.510 4.350 0.000 0.000 0.198 73 E C 1.831 178.417 176.600 -0.023 0.000 0.968 73 E CA 1.248 57.602 56.400 -0.077 0.000 0.867 73 E CB -0.925 28.737 29.700 -0.062 0.000 0.819 73 E HN 1.100 9.460 8.360 -0.000 0.000 0.516 74 G N 0.758 109.544 108.800 -0.024 0.000 2.477 74 G HA2 0.391 4.351 3.960 0.000 0.000 0.304 74 G HA3 0.391 4.351 3.960 0.000 0.000 0.304 74 G C -0.667 174.254 174.900 0.035 0.000 1.175 74 G CA -0.370 44.725 45.100 -0.009 0.000 0.907 74 G HN 0.396 8.686 8.290 -0.000 0.000 0.509 75 H N -0.084 118.942 119.070 -0.074 0.000 2.856 75 H HA 0.258 4.814 4.556 0.000 0.000 0.355 75 H C -0.792 174.505 175.328 -0.051 0.000 1.079 75 H CA -1.071 54.933 56.048 -0.073 0.000 1.240 75 H CB 1.428 31.131 29.762 -0.097 0.000 1.701 75 H HN 0.495 8.775 8.280 -0.000 0.000 0.527 76 N N 4.491 123.194 118.700 0.006 0.000 2.843 76 N HA 0.106 4.846 4.740 0.000 0.000 0.284 76 N C -0.682 174.851 175.510 0.038 0.000 1.274 76 N CA -0.250 52.789 53.050 -0.017 0.000 1.045 76 N CB 0.143 38.628 38.487 -0.004 0.000 1.370 76 N HN 0.457 8.837 8.380 -0.000 0.000 0.525 77 L N 0.270 121.562 121.223 0.114 0.000 2.317 77 L HA 0.425 4.765 4.340 0.000 0.000 0.281 77 L C 0.126 177.053 176.870 0.096 0.000 1.024 77 L CA -0.574 54.346 54.840 0.133 0.000 0.810 77 L CB 1.647 43.809 42.059 0.171 0.000 1.240 77 L HN 0.085 8.315 8.230 -0.000 0.000 0.427 78 Q N 0.825 120.652 119.800 0.045 0.000 2.605 78 Q HA 0.145 4.485 4.340 0.000 0.000 0.296 78 Q C -0.023 175.957 176.000 -0.033 0.000 1.056 78 Q CA -0.656 55.157 55.803 0.017 0.000 0.778 78 Q CB 1.863 30.615 28.738 0.024 0.000 1.497 78 Q HN 0.585 8.855 8.270 -0.000 0.000 0.443 79 E N 0.194 120.343 120.200 -0.086 0.000 2.504 79 E HA -0.220 4.130 4.350 0.000 0.000 0.206 79 E C -0.170 176.062 176.600 -0.614 0.000 1.109 79 E CA 1.098 57.332 56.400 -0.277 0.000 0.906 79 E CB 0.182 29.735 29.700 -0.245 0.000 0.843 79 E HN 0.337 8.697 8.360 -0.000 0.000 0.584 80 H N -1.668 117.401 119.070 -0.003 0.000 3.346 80 H HA 0.123 4.679 4.556 0.000 0.000 0.253 80 H C -0.761 174.559 175.328 -0.014 0.000 1.204 80 H CA -0.247 55.795 56.048 -0.011 0.000 0.996 80 H CB 0.242 29.996 29.762 -0.013 0.000 2.713 80 H HN -0.114 8.165 8.280 -0.000 0.000 0.690 81 S N 1.859 117.592 115.700 0.054 0.000 2.455 81 S HA 0.141 4.612 4.470 0.000 0.000 0.278 81 S C 0.919 175.530 174.600 0.019 0.000 1.216 81 S CA -0.385 57.839 58.200 0.039 0.000 1.055 81 S CB 1.168 64.390 63.200 0.038 0.000 0.939 81 S HN 0.086 8.396 8.310 -0.000 0.000 0.494 82 V N 5.594 125.501 119.914 -0.013 0.000 2.377 82 V HA 0.113 4.233 4.120 0.000 0.000 0.254 82 V C 0.619 176.685 176.094 -0.046 0.000 1.060 82 V CA -0.100 62.148 62.300 -0.086 0.000 1.068 82 V CB -0.215 31.483 31.823 -0.209 0.000 1.113 82 V HN 0.617 8.807 8.190 -0.000 0.000 0.484 83 V N 6.091 126.035 119.914 0.050 0.000 3.406 83 V HA 0.724 4.844 4.120 0.000 0.000 0.305 83 V C -0.491 175.807 176.094 0.340 0.000 1.136 83 V CA -0.782 61.637 62.300 0.197 0.000 1.011 83 V CB 2.244 34.129 31.823 0.103 0.000 1.221 83 V HN 0.704 8.894 8.190 -0.000 0.000 0.454 84 L N 2.879 124.287 121.223 0.309 0.000 2.436 84 L HA 0.673 5.013 4.340 0.000 0.000 0.268 84 L C -0.747 176.212 176.870 0.149 0.000 0.974 84 L CA -0.271 54.714 54.840 0.240 0.000 0.826 84 L CB 1.713 43.811 42.059 0.065 0.000 1.291 84 L HN 0.639 8.869 8.230 -0.000 0.000 0.406 85 I N 1.798 122.481 120.570 0.188 0.000 2.693 85 I HA 0.691 4.861 4.170 0.000 0.000 0.303 85 I C -0.105 176.223 176.117 0.353 0.000 1.025 85 I CA -0.788 60.654 61.300 0.235 0.000 1.086 85 I CB 2.105 40.219 38.000 0.191 0.000 1.268 85 I HN 0.847 9.057 8.210 -0.000 0.000 0.440 86 R N 2.943 123.676 120.500 0.388 0.000 2.642 86 R HA 0.491 4.831 4.340 0.000 0.000 0.435 86 R C 0.185 176.609 176.300 0.207 0.000 1.046 86 R CA -0.106 56.217 56.100 0.371 0.000 1.103 86 R CB 0.192 30.826 30.300 0.558 0.000 1.425 86 R HN 1.134 9.404 8.270 -0.000 0.000 0.586 87 G N 0.069 109.037 108.800 0.280 0.000 3.350 87 G HA2 0.087 4.047 3.960 0.000 0.000 0.646 87 G HA3 0.087 4.047 3.960 0.000 0.000 0.646 87 G C -0.056 174.772 174.900 -0.120 0.000 0.929 87 G CA -0.173 44.951 45.100 0.039 0.000 1.073 87 G HN 0.742 9.032 8.290 -0.000 0.000 0.543 88 G N 1.541 110.206 108.800 -0.225 0.000 2.659 88 G HA2 0.621 4.581 3.960 0.000 0.000 0.291 88 G HA3 0.621 4.581 3.960 0.000 0.000 0.291 88 G C -0.333 174.389 174.900 -0.297 0.000 1.379 88 G CA -0.345 44.480 45.100 -0.458 0.000 1.254 88 G HN 0.917 9.207 8.290 -0.000 0.000 0.590 89 R N 2.122 122.472 120.500 -0.249 0.000 2.288 89 R HA 0.401 4.741 4.340 0.000 0.000 0.330 89 R C -0.593 175.634 176.300 -0.122 0.000 1.069 89 R CA -0.187 55.822 56.100 -0.152 0.000 0.941 89 R CB 0.441 30.663 30.300 -0.131 0.000 0.998 89 R HN 0.207 8.477 8.270 -0.000 0.000 0.452 90 V N 6.450 126.324 119.914 -0.067 0.000 2.294 90 V HA 0.111 4.231 4.120 0.000 0.000 0.272 90 V C 0.976 177.026 176.094 -0.072 0.000 1.027 90 V CA -0.756 61.493 62.300 -0.086 0.000 0.823 90 V CB 0.896 32.647 31.823 -0.119 0.000 1.030 90 V HN 0.780 8.970 8.190 -0.000 0.000 0.457 91 K N 3.413 123.772 120.400 -0.069 0.000 1.970 91 K HA -0.173 4.147 4.320 0.000 0.000 0.225 91 K C 1.604 178.181 176.600 -0.038 0.000 1.045 91 K CA 2.096 58.355 56.287 -0.047 0.000 1.002 91 K CB -0.387 32.088 32.500 -0.041 0.000 0.743 91 K HN 0.672 8.922 8.250 -0.000 0.000 0.445 92 D N -0.027 120.349 120.400 -0.039 0.000 2.360 92 D HA -0.202 4.438 4.640 0.000 0.000 0.192 92 D C 0.060 176.352 176.300 -0.013 0.000 1.025 92 D CA 1.252 55.238 54.000 -0.024 0.000 0.903 92 D CB -0.134 40.651 40.800 -0.026 0.000 0.900 92 D HN 0.231 8.601 8.370 -0.000 0.000 0.452 93 L N 1.132 122.343 121.223 -0.021 0.000 2.315 93 L HA 0.321 4.661 4.340 0.000 0.000 0.278 93 L C -2.344 174.538 176.870 0.019 0.000 1.088 93 L CA -1.851 52.995 54.840 0.010 0.000 0.899 93 L CB 0.969 43.046 42.059 0.030 0.000 1.277 93 L HN -0.315 7.915 8.230 -0.000 0.000 0.431 94 P HA 0.126 4.546 4.420 -0.000 0.000 0.267 94 P C 0.950 178.273 177.300 0.039 0.000 1.209 94 P CA 0.577 63.690 63.100 0.022 0.000 0.763 94 P CB 1.151 32.861 31.700 0.017 0.000 0.816 95 G N 1.818 110.645 108.800 0.045 0.000 2.232 95 G HA2 -0.203 3.757 3.960 0.000 0.000 0.226 95 G HA3 -0.203 3.757 3.960 0.000 0.000 0.226 95 G C -0.025 174.939 174.900 0.107 0.000 0.996 95 G CA -0.244 44.898 45.100 0.068 0.000 0.626 95 G HN 0.489 8.779 8.290 -0.000 0.000 0.509 96 V N 2.507 122.488 119.914 0.111 0.000 2.339 96 V HA 0.416 4.536 4.120 0.000 0.000 0.261 96 V C 1.328 177.518 176.094 0.161 0.000 1.058 96 V CA 0.408 62.813 62.300 0.176 0.000 0.897 96 V CB 0.633 32.572 31.823 0.193 0.000 1.052 96 V HN 0.568 8.758 8.190 -0.000 0.000 0.480 97 R N 2.266 122.886 120.500 0.201 0.000 2.393 97 R HA 0.357 4.697 4.340 0.000 0.000 0.244 97 R C -0.400 175.724 176.300 -0.292 0.000 0.920 97 R CA -0.105 55.955 56.100 -0.066 0.000 1.076 97 R CB 0.110 30.279 30.300 -0.217 0.000 1.119 97 R HN 0.536 8.806 8.270 -0.000 0.000 0.524 98 Y N -0.934 119.454 120.300 0.146 0.000 2.790 98 Y HA 0.543 5.093 4.550 0.000 0.000 0.323 98 Y C -0.129 176.011 175.900 0.401 0.000 1.230 98 Y CA -1.484 56.718 58.100 0.170 0.000 1.121 98 Y CB 0.956 39.498 38.460 0.137 0.000 1.328 98 Y HN -0.131 8.149 8.280 -0.000 0.000 0.514 99 H N -0.440 118.817 119.070 0.312 0.000 2.980 99 H HA 0.587 5.143 4.556 0.000 0.000 0.367 99 H C -1.344 174.105 175.328 0.202 0.000 1.206 99 H CA -1.070 55.133 56.048 0.258 0.000 1.126 99 H CB 1.773 31.675 29.762 0.234 0.000 1.838 99 H HN 0.453 8.733 8.280 -0.000 0.000 0.552 100 I N 2.236 122.916 120.570 0.182 0.000 2.354 100 I HA 0.181 4.351 4.170 0.000 0.000 0.292 100 I C -0.027 176.142 176.117 0.088 0.000 0.989 100 I CA -1.169 60.192 61.300 0.103 0.000 1.188 100 I CB 1.339 39.341 38.000 0.003 0.000 1.342 100 I HN 0.303 8.513 8.210 -0.000 0.000 0.457 101 V N 5.369 125.324 119.914 0.067 0.000 2.415 101 V HA 0.349 4.469 4.120 0.000 0.000 0.267 101 V C 0.788 176.861 176.094 -0.035 0.000 1.042 101 V CA -0.629 61.669 62.300 -0.004 0.000 1.000 101 V CB -0.185 31.541 31.823 -0.161 0.000 1.015 101 V HN 0.696 8.886 8.190 -0.000 0.000 0.478 102 R N 3.615 124.117 120.500 0.003 0.000 3.038 102 R HA 0.326 4.666 4.340 0.000 0.000 0.263 102 R C 1.758 178.042 176.300 -0.028 0.000 1.208 102 R CA 0.219 56.319 56.100 0.001 0.000 1.116 102 R CB -0.405 29.915 30.300 0.033 0.000 1.045 102 R HN 1.202 9.472 8.270 -0.000 0.000 0.549 103 G N -0.455 108.340 108.800 -0.009 0.000 2.262 103 G HA2 -0.301 3.659 3.960 0.000 0.000 0.269 103 G HA3 -0.301 3.659 3.960 0.000 0.000 0.269 103 G C 0.062 174.930 174.900 -0.054 0.000 0.984 103 G CA 0.997 46.085 45.100 -0.020 0.000 0.649 103 G HN 0.417 8.707 8.290 -0.000 0.000 0.548 104 V N -0.731 119.122 119.914 -0.102 0.000 2.604 104 V HA 0.748 4.868 4.120 0.000 0.000 0.305 104 V C 0.629 176.682 176.094 -0.070 0.000 1.043 104 V CA -0.128 62.057 62.300 -0.191 0.000 0.888 104 V CB 0.874 32.434 31.823 -0.438 0.000 0.995 104 V HN 0.737 8.927 8.190 -0.000 0.000 0.429 105 Y N 2.510 122.796 120.300 -0.022 0.000 2.928 105 Y HA -0.263 4.287 4.550 0.000 0.000 0.464 105 Y C 0.549 176.445 175.900 -0.007 0.000 1.218 105 Y CA 0.282 58.374 58.100 -0.013 0.000 2.424 105 Y CB -0.721 37.731 38.460 -0.012 0.000 1.255 105 Y HN 0.651 8.931 8.280 -0.000 0.000 0.636 106 D N 0.873 121.390 120.400 0.196 0.000 2.663 106 D HA 0.320 4.960 4.640 0.000 0.000 0.243 106 D C 0.723 177.074 176.300 0.085 0.000 1.218 106 D CA 0.888 54.946 54.000 0.098 0.000 0.846 106 D CB -0.095 40.742 40.800 0.062 0.000 1.014 106 D HN 0.543 8.913 8.370 -0.000 0.000 0.476 107 A N 0.507 123.379 122.820 0.087 0.000 1.973 107 A HA 0.467 4.787 4.320 0.000 0.000 0.210 107 A C 1.168 178.769 177.584 0.029 0.000 1.200 107 A CA 0.565 52.631 52.037 0.048 0.000 0.707 107 A CB -0.123 18.894 19.000 0.028 0.000 0.862 107 A HN 0.333 8.483 8.150 -0.000 0.000 0.461 108 A N -0.373 122.463 122.820 0.027 0.000 1.378 108 A HA 0.204 4.524 4.320 0.000 0.000 0.196 108 A C 1.060 178.651 177.584 0.013 0.000 1.174 108 A CA 0.536 52.583 52.037 0.017 0.000 0.787 108 A CB -1.674 17.335 19.000 0.017 0.000 1.011 108 A HN 2.120 10.270 8.150 -0.000 0.000 0.146 109 G N 1.192 110.001 108.800 0.015 0.000 3.026 109 G HA2 0.396 4.356 3.960 0.000 0.000 0.232 109 G HA3 0.396 4.356 3.960 0.000 0.000 0.232 109 G C 0.475 175.384 174.900 0.014 0.000 1.241 109 G CA -0.058 45.058 45.100 0.027 0.000 0.858 109 G HN 2.126 10.416 8.290 -0.000 0.000 0.592 110 V N 0.956 120.877 119.914 0.011 0.000 2.540 110 V HA 0.029 4.149 4.120 0.000 0.000 0.297 110 V C 0.936 177.028 176.094 -0.004 0.000 1.024 110 V CA -0.049 62.237 62.300 -0.023 0.000 1.105 110 V CB 0.262 32.047 31.823 -0.064 0.000 0.938 110 V HN 0.636 8.826 8.190 -0.000 0.000 0.482 111 K N 4.284 124.676 120.400 -0.014 0.000 2.366 111 K HA 0.128 4.448 4.320 0.000 0.000 0.279 111 K C 0.123 176.722 176.600 -0.003 0.000 1.098 111 K CA 0.582 56.863 56.287 -0.009 0.000 1.087 111 K CB -0.313 32.176 32.500 -0.018 0.000 0.901 111 K HN 0.949 9.199 8.250 -0.000 0.000 0.463 112 D N 1.795 122.199 120.400 0.008 0.000 10.806 112 D HA -0.213 4.427 4.640 0.000 0.000 0.351 112 D C -1.100 175.216 176.300 0.026 0.000 3.130 112 D CA 0.959 54.968 54.000 0.015 0.000 2.646 112 D CB 0.288 41.093 40.800 0.008 0.000 1.204 112 D HN 0.705 9.075 8.370 -0.000 0.000 0.941 113 R N 1.016 121.539 120.500 0.039 0.000 6.239 113 R HA 0.256 4.596 4.340 0.000 0.000 0.243 113 R C -1.305 175.031 176.300 0.061 0.000 0.905 113 R CA 0.162 56.301 56.100 0.065 0.000 1.590 113 R CB -0.365 29.999 30.300 0.106 0.000 1.174 113 R HN 0.475 8.745 8.270 -0.000 0.000 0.787 114 K N 1.786 122.221 120.400 0.059 0.000 2.450 114 K HA 0.280 4.600 4.320 0.000 0.000 0.206 114 K C 0.600 177.224 176.600 0.040 0.000 1.148 114 K CA -0.533 55.780 56.287 0.042 0.000 1.014 114 K CB 0.547 33.066 32.500 0.031 0.000 0.966 114 K HN 0.351 8.601 8.250 -0.000 0.000 0.566 115 K N 1.630 122.062 120.400 0.053 0.000 2.779 115 K HA 0.171 4.492 4.320 0.000 0.000 0.272 115 K C -0.134 176.474 176.600 0.013 0.000 0.983 115 K CA 0.115 56.423 56.287 0.035 0.000 1.543 115 K CB 0.100 32.626 32.500 0.043 0.000 2.262 115 K HN 0.039 8.289 8.250 -0.000 0.000 0.837 116 S N 1.627 117.315 115.700 -0.020 0.000 3.361 116 S HA -0.065 4.405 4.470 0.000 0.000 0.396 116 S C 0.882 175.388 174.600 -0.157 0.000 1.165 116 S CA 0.451 58.585 58.200 -0.109 0.000 1.192 116 S CB 0.159 63.253 63.200 -0.176 0.000 0.843 116 S HN 0.479 8.789 8.310 -0.000 0.000 0.528 117 R N 2.232 122.670 120.500 -0.103 0.000 2.142 117 R HA 0.058 4.398 4.340 0.000 0.000 0.204 117 R C 2.382 178.631 176.300 -0.085 0.000 1.059 117 R CA 0.768 56.834 56.100 -0.057 0.000 1.055 117 R CB -0.274 30.024 30.300 -0.003 0.000 0.976 117 R HN 0.691 8.960 8.270 -0.000 0.000 0.483 118 S N 1.399 117.044 115.700 -0.092 0.000 2.401 118 S HA -0.200 4.270 4.470 0.000 0.000 0.236 118 S C 0.416 174.959 174.600 -0.094 0.000 1.058 118 S CA 1.512 59.669 58.200 -0.073 0.000 1.151 118 S CB -0.256 62.904 63.200 -0.066 0.000 1.049 118 S HN 0.264 8.574 8.310 -0.000 0.000 0.432 119 K N 0.562 120.835 120.400 -0.213 0.000 2.379 119 K HA 0.233 4.553 4.320 0.000 0.000 0.284 119 K C -0.398 175.989 176.600 -0.354 0.000 1.044 119 K CA 0.249 56.373 56.287 -0.272 0.000 0.974 119 K CB 0.097 32.328 32.500 -0.449 0.000 0.962 119 K HN 0.526 8.776 8.250 -0.000 0.000 0.474 120 Y N 0.324 120.635 120.300 0.020 0.000 4.851 120 Y HA -0.243 4.307 4.550 0.000 0.000 0.290 120 Y C 1.349 177.245 175.900 -0.006 0.000 0.804 120 Y CA -0.353 57.753 58.100 0.010 0.000 1.623 120 Y CB -1.693 36.776 38.460 0.015 0.000 0.992 120 Y HN 0.984 9.264 8.280 -0.000 0.000 0.486 121 G N 1.023 109.896 108.800 0.121 0.000 2.418 121 G HA2 -0.470 3.490 3.960 0.000 0.000 0.259 121 G HA3 -0.470 3.490 3.960 0.000 0.000 0.259 121 G C 0.559 175.485 174.900 0.042 0.000 0.989 121 G CA 1.601 46.728 45.100 0.045 0.000 0.646 121 G HN 0.942 9.232 8.290 -0.000 0.000 0.570 122 T N -1.563 113.037 114.554 0.077 0.000 2.856 122 T HA 0.385 4.736 4.350 0.000 0.000 0.329 122 T C 0.337 175.058 174.700 0.034 0.000 1.094 122 T CA 0.783 62.916 62.100 0.055 0.000 1.112 122 T CB 1.679 70.593 68.868 0.077 0.000 1.009 122 T HN 0.603 8.843 8.240 -0.000 0.000 0.550 123 K N 0.175 120.589 120.400 0.023 0.000 2.139 123 K HA 0.385 4.705 4.320 0.000 0.000 0.243 123 K C -0.026 176.583 176.600 0.015 0.000 0.983 123 K CA -1.006 55.289 56.287 0.013 0.000 0.890 123 K CB 1.150 33.654 32.500 0.007 0.000 1.090 123 K HN 0.715 8.966 8.250 -0.000 0.000 0.445 124 K N 2.457 122.863 120.400 0.010 0.000 2.218 124 K HA 0.163 4.483 4.320 0.000 0.000 0.276 124 K C -1.649 174.956 176.600 0.009 0.000 1.022 124 K CA -1.337 54.956 56.287 0.010 0.000 0.946 124 K CB 0.769 33.272 32.500 0.005 0.000 1.000 124 K HN 0.421 8.671 8.250 -0.000 0.000 0.468 125 P HA 0.080 4.500 4.420 -0.000 0.000 0.208 125 P C -1.025 176.279 177.300 0.006 0.000 1.100 125 P CA 0.666 63.771 63.100 0.008 0.000 0.673 125 P CB 0.201 31.907 31.700 0.010 0.000 0.690 126 K N -1.892 118.512 120.400 0.006 0.000 4.085 126 K HA 0.431 4.751 4.320 0.000 0.000 0.515 126 K C -1.524 175.078 176.600 0.005 0.000 0.970 126 K CA -0.789 55.501 56.287 0.005 0.000 0.835 126 K CB -0.099 32.403 32.500 0.004 0.000 1.590 126 K HN 0.624 8.874 8.250 -0.000 0.000 0.659 127 E N -0.553 119.649 120.200 0.004 0.000 2.401 127 E HA 0.654 5.004 4.350 0.000 0.000 0.283 127 E C -1.152 175.449 176.600 0.003 0.000 1.053 127 E CA -1.067 55.335 56.400 0.004 0.000 0.842 127 E CB 1.359 31.062 29.700 0.004 0.000 1.222 127 E HN 0.849 9.209 8.360 -0.000 0.000 0.429 128 A N 0.000 122.822 122.820 0.003 0.000 2.254 128 A HA 0.000 4.320 4.320 0.000 0.000 0.244 128 A CA 0.000 52.038 52.037 0.002 0.000 0.836 128 A CB 0.000 19.001 19.000 0.002 0.000 0.831 128 A HN 0.000 8.150 8.150 -0.000 0.000 0.486