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 2ed9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNRY GPGVSTDDIT VVTLSDVPSA PPQNVSLEVV NSRSIKVSWL DATA SEQUENCE PPPSGTQNGF ITGYKIRHRK TTRRGEMETL EPNNLWYLFT GLEKGSQYSF DATA SEQUENCE QVSAMTVNGT GPPSNWYTAE TPEN 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 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 0.877 116.577 115.700 -0.001 0.000 2.625 2 S HA 0.242 4.712 4.470 -0.000 0.000 0.271 2 S C -0.507 174.093 174.600 -0.000 0.000 1.161 2 S CA -0.315 57.884 58.200 -0.000 0.000 0.820 2 S CB 2.249 65.449 63.200 -0.000 0.000 1.137 2 S HN -0.198 8.111 8.310 -0.001 0.000 0.470 3 S N 2.764 118.464 115.700 0.000 0.000 2.473 3 S HA 0.163 4.633 4.470 0.000 0.000 0.312 3 S C -1.036 173.564 174.600 0.001 0.000 1.087 3 S CA 0.183 58.383 58.200 0.000 0.000 1.077 3 S CB -0.438 62.763 63.200 0.001 0.000 1.065 3 S HN 0.357 8.668 8.310 0.000 0.000 0.510 4 G N 4.387 113.188 108.800 0.000 0.000 2.880 4 G HA2 0.047 4.007 3.960 0.001 0.000 0.303 4 G HA3 0.047 4.007 3.960 0.001 0.000 0.303 4 G C -1.930 172.970 174.900 0.000 0.000 2.853 4 G CA 0.918 46.019 45.100 0.001 0.000 0.748 4 G HN 0.185 8.475 8.290 0.000 0.000 0.349 5 S N 1.572 117.273 115.700 0.001 0.000 2.579 5 S HA 0.176 4.646 4.470 0.000 0.000 0.272 5 S C -0.797 173.804 174.600 0.002 0.000 1.141 5 S CA -0.258 57.943 58.200 0.001 0.000 0.843 5 S CB 1.645 64.845 63.200 -0.000 0.000 1.122 5 S HN -0.132 8.179 8.310 0.001 0.000 0.468 6 S N 2.909 118.610 115.700 0.002 0.000 2.707 6 S HA 0.251 4.723 4.470 0.004 0.000 0.303 6 S C 0.012 174.614 174.600 0.004 0.000 1.132 6 S CA -0.015 58.187 58.200 0.003 0.000 1.046 6 S CB 0.524 63.726 63.200 0.004 0.000 1.004 6 S HN 0.126 8.437 8.310 0.001 0.000 0.483 7 G N 4.487 113.291 108.800 0.005 0.000 2.647 7 G HA2 -0.126 3.835 3.960 0.002 0.000 0.234 7 G HA3 -0.126 3.839 3.960 0.009 0.000 0.234 7 G C -1.102 173.803 174.900 0.008 0.000 1.252 7 G CA -0.254 44.850 45.100 0.006 0.000 0.846 7 G HN 0.151 8.444 8.290 0.006 0.000 0.589 8 N N -0.624 118.080 118.700 0.006 0.000 2.518 8 N HA 0.001 4.747 4.740 0.009 0.000 0.284 8 N C -0.471 175.051 175.510 0.020 0.000 1.230 8 N CA -0.882 52.172 53.050 0.007 0.000 0.941 8 N CB 1.530 40.015 38.487 -0.004 0.000 1.219 8 N HN -0.101 8.280 8.380 0.001 0.000 0.560 9 R N -1.515 119.002 120.500 0.029 0.000 2.726 9 R HA -0.114 4.268 4.340 0.071 0.000 0.272 9 R C -0.104 176.243 176.300 0.079 0.000 1.097 9 R CA -0.377 55.760 56.100 0.061 0.000 1.198 9 R CB 0.223 30.558 30.300 0.059 0.000 1.114 9 R HN -0.020 8.262 8.270 0.021 0.000 0.550 10 Y N -0.692 119.608 120.300 -0.000 0.000 2.709 10 Y HA -0.265 4.285 4.550 -0.000 0.000 0.348 10 Y C 0.032 175.931 175.900 -0.001 0.000 1.267 10 Y CA 1.053 59.153 58.100 -0.000 0.000 1.486 10 Y CB 0.597 39.056 38.460 -0.000 0.000 1.356 10 Y HN 0.071 8.490 8.280 0.232 0.000 0.639 11 G N 3.876 112.281 108.800 -0.659 0.000 2.733 11 G HA2 0.174 4.060 3.960 -0.123 0.000 0.297 11 G HA3 0.174 3.976 3.960 -0.264 0.000 0.297 11 G C -2.924 171.705 174.900 -0.452 0.000 1.422 11 G CA -0.931 43.954 45.100 -0.359 0.000 0.942 11 G HN 0.001 7.385 8.290 -1.510 0.000 0.510 12 P HA 0.031 4.448 4.420 -0.005 0.000 0.282 12 P C -0.802 176.445 177.300 -0.089 0.000 1.286 12 P CA -0.628 62.436 63.100 -0.061 0.000 0.777 12 P CB 0.969 32.673 31.700 0.006 0.000 1.184 13 G N -0.930 107.847 108.800 -0.038 0.000 1.930 13 G HA2 -0.039 3.899 3.960 -0.036 0.000 0.286 13 G HA3 -0.039 3.888 3.960 -0.055 0.000 0.286 13 G C -0.952 173.940 174.900 -0.013 0.000 2.113 13 G CA -0.473 44.605 45.100 -0.037 0.000 0.875 13 G HN -0.064 8.222 8.290 -0.007 0.000 0.543 14 V N 0.459 120.368 119.914 -0.008 0.000 3.625 14 V HA 0.347 4.470 4.120 0.005 0.000 0.302 14 V C -1.112 174.981 176.094 -0.002 0.000 1.112 14 V CA 0.513 62.813 62.300 -0.001 0.000 1.173 14 V CB 0.706 32.528 31.823 -0.001 0.000 1.096 14 V HN 0.050 8.233 8.190 -0.011 0.000 0.486 15 S N 1.365 117.066 115.700 0.001 0.000 2.560 15 S HA 0.244 4.713 4.470 -0.002 0.000 0.283 15 S C -1.731 172.871 174.600 0.002 0.000 1.141 15 S CA -0.427 57.774 58.200 0.001 0.000 0.902 15 S CB 1.083 64.286 63.200 0.004 0.000 1.104 15 S HN 0.220 8.532 8.310 0.003 0.000 0.454 16 T N 1.694 116.249 114.554 0.001 0.000 2.831 16 T HA 0.304 4.656 4.350 0.002 0.000 0.333 16 T C -2.756 171.944 174.700 -0.000 0.000 1.684 16 T CA 0.632 62.733 62.100 0.001 0.000 1.049 16 T CB 0.703 69.571 68.868 0.001 0.000 1.518 16 T HN 0.070 8.310 8.240 -0.000 0.000 0.491 17 D N 3.018 123.418 120.400 0.000 0.000 2.452 17 D HA 0.195 4.834 4.640 -0.001 0.000 0.226 17 D C -1.726 174.573 176.300 -0.000 0.000 1.366 17 D CA -0.229 53.771 54.000 -0.000 0.000 0.986 17 D CB 1.976 42.776 40.800 -0.000 0.000 1.420 17 D HN 0.198 8.568 8.370 0.001 0.000 0.583 18 D N 1.740 122.140 120.400 -0.001 0.000 2.332 18 D HA 0.320 4.960 4.640 -0.001 0.000 0.252 18 D C -0.151 176.149 176.300 -0.001 0.000 1.050 18 D CA -0.643 53.356 54.000 -0.001 0.000 0.970 18 D CB 1.729 42.528 40.800 -0.001 0.000 1.141 18 D HN -0.134 8.235 8.370 -0.001 0.000 0.485 19 I N 0.721 121.290 120.570 -0.001 0.000 2.365 19 I HA 0.176 4.345 4.170 -0.002 0.000 0.291 19 I C 0.375 176.491 176.117 -0.002 0.000 1.004 19 I CA -0.603 60.696 61.300 -0.002 0.000 1.311 19 I CB 0.139 38.138 38.000 -0.001 0.000 1.401 19 I HN 0.142 8.351 8.210 -0.001 0.000 0.491 20 T N 3.220 117.772 114.554 -0.002 0.000 2.943 20 T HA 0.121 4.469 4.350 -0.003 0.000 0.284 20 T C -0.412 174.286 174.700 -0.003 0.000 1.015 20 T CA -1.268 60.830 62.100 -0.003 0.000 1.042 20 T CB 1.553 70.419 68.868 -0.003 0.000 1.055 20 T HN 0.049 8.288 8.240 -0.002 0.000 0.500 21 V N 2.790 122.701 119.914 -0.004 0.000 2.425 21 V HA -0.053 4.064 4.120 -0.004 0.000 0.276 21 V C -0.639 175.453 176.094 -0.004 0.000 1.017 21 V CA 1.040 63.337 62.300 -0.004 0.000 1.062 21 V CB 0.408 32.228 31.823 -0.005 0.000 0.997 21 V HN 0.277 8.465 8.190 -0.004 0.000 0.476 22 V N 8.389 128.300 119.914 -0.004 0.000 2.915 22 V HA 0.241 4.358 4.120 -0.004 0.000 0.364 22 V C -0.801 175.291 176.094 -0.005 0.000 1.354 22 V CA -0.779 61.518 62.300 -0.004 0.000 1.213 22 V CB 0.535 32.356 31.823 -0.003 0.000 1.268 22 V HN 0.140 8.327 8.190 -0.004 0.000 0.557 23 T N 1.165 115.715 114.554 -0.006 0.000 2.907 23 T HA 0.009 4.355 4.350 -0.006 0.000 0.298 23 T C -0.236 174.459 174.700 -0.008 0.000 1.017 23 T CA 0.182 62.278 62.100 -0.007 0.000 1.118 23 T CB 0.745 69.608 68.868 -0.008 0.000 0.948 23 T HN -0.584 7.585 8.240 -0.006 0.067 0.531 24 L N 5.270 126.488 121.223 -0.009 0.000 2.357 24 L HA 0.187 4.522 4.340 -0.009 0.000 0.273 24 L C -0.259 176.602 176.870 -0.014 0.000 1.080 24 L CA -0.273 54.561 54.840 -0.010 0.000 0.803 24 L CB 0.813 42.867 42.059 -0.008 0.000 1.174 24 L HN 0.015 8.240 8.230 -0.008 0.000 0.443 25 S N 1.877 117.567 115.700 -0.016 0.000 2.536 25 S HA 0.105 4.560 4.470 -0.025 0.000 0.298 25 S C -1.277 173.308 174.600 -0.026 0.000 1.083 25 S CA -0.751 57.435 58.200 -0.022 0.000 0.995 25 S CB 1.598 64.784 63.200 -0.022 0.000 1.058 25 S HN -0.062 8.240 8.310 -0.014 0.000 0.488 26 D N 6.024 126.402 120.400 -0.036 0.000 2.462 26 D HA 0.268 4.889 4.640 -0.032 0.000 0.221 26 D C -0.953 175.316 176.300 -0.052 0.000 1.173 26 D CA -0.165 53.810 54.000 -0.042 0.000 0.831 26 D CB 1.091 41.859 40.800 -0.053 0.000 1.001 26 D HN -0.037 8.548 8.370 -0.041 -0.240 0.499 27 V N -1.498 118.388 119.914 -0.047 0.000 2.963 27 V HA 0.232 4.313 4.120 -0.065 0.000 0.306 27 V C -1.321 174.749 176.094 -0.039 0.000 1.077 27 V CA -2.243 60.027 62.300 -0.050 0.000 1.124 27 V CB -0.076 31.721 31.823 -0.043 0.000 0.987 27 V HN -0.949 7.146 8.190 -0.040 0.071 0.487 28 P HA 0.111 4.517 4.420 -0.022 0.000 0.272 28 P C -1.308 175.982 177.300 -0.017 0.000 1.240 28 P CA -0.710 62.374 63.100 -0.027 0.000 0.791 28 P CB 1.260 32.943 31.700 -0.028 0.000 0.978 29 S N -1.235 114.461 115.700 -0.007 0.000 2.668 29 S HA 0.081 4.547 4.470 -0.007 0.000 0.244 29 S C -1.275 173.327 174.600 0.004 0.000 1.140 29 S CA -0.171 58.027 58.200 -0.003 0.000 1.134 29 S CB 0.272 63.471 63.200 -0.001 0.000 0.954 29 S HN 0.017 8.325 8.310 -0.004 0.000 0.490 30 A N 0.950 123.773 122.820 0.006 0.000 2.583 30 A HA 0.227 4.555 4.320 0.014 0.000 0.298 30 A C -3.098 174.498 177.584 0.020 0.000 1.055 30 A CA -1.395 50.651 52.037 0.015 0.000 0.714 30 A CB 0.852 19.865 19.000 0.022 0.000 1.277 30 A HN -0.633 7.459 8.150 0.001 0.059 0.406 31 P HA 0.579 5.152 4.420 0.015 -0.144 0.273 31 P C -1.774 175.562 177.300 0.059 0.000 1.250 31 P CA -1.812 61.306 63.100 0.030 0.000 0.793 31 P CB -0.462 31.257 31.700 0.032 0.000 1.011 32 P HA -0.002 4.502 4.420 0.141 0.000 0.274 32 P C -0.806 176.561 177.300 0.112 0.000 1.260 32 P CA -0.469 62.704 63.100 0.122 0.000 0.793 32 P CB 1.107 32.895 31.700 0.148 0.000 1.048 33 Q N -2.507 117.368 119.800 0.125 0.000 2.445 33 Q HA 0.161 4.550 4.340 0.081 0.000 0.281 33 Q C -1.330 174.717 176.000 0.079 0.000 1.101 33 Q CA -1.047 54.810 55.803 0.090 0.000 0.833 33 Q CB 3.598 32.382 28.738 0.076 0.000 1.416 33 Q HN -0.184 8.181 8.270 0.159 0.000 0.451 34 N N -3.184 115.540 118.700 0.040 0.000 2.727 34 N HA -0.390 4.346 4.740 -0.006 0.000 0.249 34 N C -1.591 173.915 175.510 -0.006 0.000 1.048 34 N CA 0.933 53.989 53.050 0.009 0.000 0.714 34 N CB -1.064 37.425 38.487 0.004 0.000 0.959 34 N HN 0.458 8.861 8.380 0.039 0.000 0.544 35 V N -0.607 119.269 119.914 -0.064 0.000 2.284 35 V HA 0.040 4.288 4.120 -0.047 -0.156 0.260 35 V C -0.748 175.058 176.094 -0.480 0.000 1.084 35 V CA -0.021 62.163 62.300 -0.193 0.000 0.894 35 V CB -0.485 31.212 31.823 -0.209 0.000 1.119 35 V HN -0.076 8.079 8.190 -0.047 0.007 0.484 36 S N 5.582 121.119 115.700 -0.272 0.000 2.667 36 S HA 0.320 4.546 4.470 -0.407 0.000 0.292 36 S C -1.798 172.729 174.600 -0.122 0.000 1.126 36 S CA -1.355 56.699 58.200 -0.243 0.000 0.881 36 S CB 3.200 66.332 63.200 -0.112 0.000 1.132 36 S HN -0.505 7.727 8.310 -0.130 0.000 0.492 37 L N 0.674 121.869 121.223 -0.046 0.000 2.354 37 L HA 0.356 4.683 4.340 -0.022 0.000 0.269 37 L C -0.452 176.429 176.870 0.017 0.000 1.005 37 L CA -0.446 54.398 54.840 0.007 0.000 0.819 37 L CB 2.546 44.662 42.059 0.095 0.000 1.311 37 L HN 0.274 8.486 8.230 -0.029 0.000 0.423 38 E N 3.373 123.578 120.200 0.009 0.000 2.317 38 E HA 0.238 4.603 4.350 0.024 0.000 0.270 38 E C -1.762 174.849 176.600 0.019 0.000 0.899 38 E CA -0.387 56.019 56.400 0.011 0.000 0.814 38 E CB 2.866 32.557 29.700 -0.015 0.000 1.296 38 E HN 0.289 8.646 8.360 -0.006 0.000 0.404 39 V N 5.974 125.912 119.914 0.041 0.000 2.415 39 V HA -0.122 4.031 4.120 0.055 0.000 0.267 39 V C -0.037 176.074 176.094 0.029 0.000 1.042 39 V CA 1.459 63.790 62.300 0.051 0.000 1.000 39 V CB -0.351 31.517 31.823 0.076 0.000 1.015 39 V HN 0.555 8.774 8.190 0.048 0.000 0.478 40 V N 9.728 129.654 119.914 0.020 0.000 2.446 40 V HA -0.203 3.915 4.120 -0.003 0.000 0.244 40 V C -0.186 175.917 176.094 0.014 0.000 1.039 40 V CA 2.243 64.546 62.300 0.005 0.000 1.045 40 V CB 0.725 32.541 31.823 -0.011 0.000 0.681 40 V HN 0.405 8.610 8.190 0.025 0.000 0.459 41 N N -2.815 115.900 118.700 0.026 0.000 3.102 41 N HA 0.264 5.019 4.740 0.026 0.000 0.299 41 N C -0.136 175.401 175.510 0.046 0.000 1.482 41 N CA -1.048 52.020 53.050 0.030 0.000 0.785 41 N CB 1.390 39.891 38.487 0.023 0.000 1.680 41 N HN -0.509 7.890 8.380 0.032 0.000 0.594 42 S N 1.174 116.902 115.700 0.046 0.000 2.383 42 S HA -0.232 4.282 4.470 0.073 0.000 0.227 42 S C -0.174 174.467 174.600 0.067 0.000 1.026 42 S CA 3.303 61.540 58.200 0.062 0.000 0.981 42 S CB 0.220 63.453 63.200 0.055 0.000 0.818 42 S HN 0.429 8.762 8.310 0.038 0.000 0.472 43 R N -4.380 116.149 120.500 0.048 0.000 2.700 43 R HA 0.254 4.610 4.340 0.027 0.000 0.377 43 R C -1.911 174.406 176.300 0.029 0.000 1.130 43 R CA -1.093 55.028 56.100 0.035 0.000 1.055 43 R CB -0.470 29.852 30.300 0.037 0.000 1.387 43 R HN -0.227 8.069 8.270 0.042 0.000 0.580 44 S N 0.083 115.805 115.700 0.038 0.000 2.566 44 S HA 0.719 5.443 4.470 0.067 -0.213 0.273 44 S C -1.827 172.808 174.600 0.059 0.000 1.157 44 S CA -0.222 58.009 58.200 0.051 0.000 0.938 44 S CB 3.737 66.960 63.200 0.038 0.000 1.087 44 S HN -0.658 7.519 8.310 0.043 0.158 0.474 45 I N 3.232 123.854 120.570 0.086 0.000 2.644 45 I HA 0.186 4.382 4.170 0.043 0.000 0.291 45 I C -2.490 173.671 176.117 0.073 0.000 1.180 45 I CA -0.289 61.049 61.300 0.063 0.000 1.040 45 I CB 4.966 42.998 38.000 0.054 0.000 1.255 45 I HN 0.422 8.706 8.210 0.124 0.000 0.422 46 K N 6.407 126.828 120.400 0.035 0.000 2.265 46 K HA 0.299 4.715 4.320 0.160 0.000 0.267 46 K C -1.776 174.851 176.600 0.046 0.000 0.994 46 K CA -1.265 55.063 56.287 0.068 0.000 0.860 46 K CB 2.206 34.703 32.500 -0.007 0.000 1.099 46 K HN -0.178 8.078 8.250 0.011 0.000 0.448 47 V N 6.732 126.731 119.914 0.141 0.000 2.370 47 V HA 0.273 4.414 4.120 0.035 0.000 0.283 47 V C -0.873 175.420 176.094 0.332 0.000 1.023 47 V CA -1.048 61.342 62.300 0.151 0.000 0.857 47 V CB 1.023 32.895 31.823 0.081 0.000 0.985 47 V HN -0.065 8.286 8.190 0.268 0.000 0.443 48 S N 6.131 121.949 115.700 0.196 0.000 2.718 48 S HA 0.911 5.457 4.470 -0.121 -0.148 0.300 48 S C -0.923 173.826 174.600 0.250 0.000 1.117 48 S CA -1.474 56.763 58.200 0.062 0.000 1.002 48 S CB 3.091 66.249 63.200 -0.070 0.000 1.092 48 S HN -0.277 8.099 8.310 0.109 0.000 0.542 49 W N -4.352 116.908 121.300 -0.067 0.000 2.929 49 W HA 0.688 5.531 4.660 -0.087 -0.235 0.363 49 W C -2.834 173.611 176.519 -0.124 0.000 1.168 49 W CA -0.473 56.812 57.345 -0.099 0.000 1.163 49 W CB 1.586 30.983 29.460 -0.104 0.000 1.455 49 W HN -0.368 7.518 8.180 -0.489 0.000 0.568 50 L N -1.308 120.024 121.223 0.181 0.000 2.415 50 L HA 0.487 4.793 4.340 -0.057 0.000 0.256 50 L C -2.118 174.923 176.870 0.286 0.000 1.010 50 L CA -3.222 51.677 54.840 0.098 0.000 0.826 50 L CB 3.325 45.411 42.059 0.045 0.000 1.405 50 L HN 0.031 8.444 8.230 0.305 0.000 0.410 51 P HA 0.238 4.989 4.420 0.552 0.000 0.272 51 P C -2.159 175.267 177.300 0.210 0.000 1.240 51 P CA -1.892 61.442 63.100 0.389 0.000 0.791 51 P CB -0.838 31.077 31.700 0.358 0.000 0.978 52 P HA 0.081 4.559 4.420 0.098 0.000 0.273 52 P C -1.900 175.450 177.300 0.082 0.000 1.250 52 P CA -1.525 61.636 63.100 0.101 0.000 0.793 52 P CB -0.700 31.042 31.700 0.070 0.000 1.011 53 P HA 0.077 4.529 4.420 0.054 0.000 0.272 53 P C -0.440 176.888 177.300 0.046 0.000 1.230 53 P CA -0.592 62.539 63.100 0.051 0.000 0.788 53 P CB 0.639 32.364 31.700 0.042 0.000 0.949 54 S N -0.011 115.714 115.700 0.043 0.000 3.864 54 S HA -0.090 4.407 4.470 0.045 0.000 0.202 54 S C -0.246 174.373 174.600 0.032 0.000 1.402 54 S CA 0.297 58.521 58.200 0.040 0.000 1.072 54 S CB -1.535 61.688 63.200 0.039 0.000 1.383 54 S HN 0.234 8.569 8.310 0.042 0.000 0.458 55 G N 3.258 112.075 108.800 0.030 0.000 2.593 55 G HA2 0.089 4.063 3.960 0.023 0.000 0.189 55 G HA3 0.089 4.063 3.960 0.023 0.000 0.189 55 G C 0.425 175.337 174.900 0.020 0.000 1.560 55 G CA 0.725 45.840 45.100 0.024 0.000 0.648 55 G HN 0.325 8.551 8.290 0.032 0.083 1.097 56 T N 3.136 117.703 114.554 0.020 0.000 2.866 56 T HA -0.022 4.335 4.350 0.011 0.000 0.250 56 T C 0.644 175.348 174.700 0.008 0.000 1.033 56 T CA 1.206 63.315 62.100 0.014 0.000 1.145 56 T CB 0.527 69.405 68.868 0.016 0.000 0.866 56 T HN -0.527 7.728 8.240 0.025 0.000 0.434 57 Q N 2.374 122.180 119.800 0.010 0.000 2.311 57 Q HA -0.139 4.191 4.340 -0.016 0.000 0.272 57 Q C -0.681 175.319 176.000 0.000 0.000 1.012 57 Q CA 0.663 56.465 55.803 -0.003 0.000 0.891 57 Q CB 0.261 29.000 28.738 0.000 0.000 1.201 57 Q HN -0.530 7.752 8.270 0.020 0.000 0.391 58 N N 3.631 122.321 118.700 -0.017 0.000 2.420 58 N HA 0.032 4.778 4.740 0.011 0.000 0.185 58 N C 0.481 175.984 175.510 -0.011 0.000 1.033 58 N CA 0.681 53.727 53.050 -0.008 0.000 0.879 58 N CB 0.754 39.232 38.487 -0.016 0.000 1.071 58 N HN 0.252 8.612 8.380 -0.033 0.000 0.437 59 G N -0.792 107.960 108.800 -0.080 0.000 2.444 59 G HA2 0.040 3.936 3.960 -0.107 0.000 0.268 59 G HA3 0.040 3.812 3.960 -0.314 0.000 0.268 59 G C -0.777 174.014 174.900 -0.181 0.000 1.203 59 G CA -0.704 44.283 45.100 -0.188 0.000 0.835 59 G HN -0.359 7.876 8.290 -0.092 0.000 0.543 60 F N -0.064 119.877 119.950 -0.015 0.000 2.518 60 F HA -0.227 4.296 4.527 -0.006 0.000 0.375 60 F C -0.271 175.510 175.800 -0.033 0.000 1.097 60 F CA -1.559 56.434 58.000 -0.013 0.000 1.108 60 F CB -0.732 38.265 39.000 -0.005 0.000 1.078 60 F HN -0.219 7.974 8.300 -0.178 0.000 0.564 61 I N 4.236 124.806 120.570 0.000 0.000 3.114 61 I HA -0.334 3.899 4.170 -0.201 -0.184 0.320 61 I C 1.371 177.453 176.117 -0.059 0.000 1.230 61 I CA 0.937 62.173 61.300 -0.107 0.000 1.440 61 I CB -0.852 37.091 38.000 -0.095 0.000 1.334 61 I HN 0.019 8.426 8.210 0.043 -0.171 0.532 62 T N 7.610 122.073 114.554 -0.152 0.000 3.004 62 T HA 0.133 4.532 4.350 0.080 0.000 0.243 62 T C 0.177 174.838 174.700 -0.066 0.000 1.020 62 T CA 0.010 62.082 62.100 -0.047 0.000 1.145 62 T CB 1.425 70.251 68.868 -0.069 0.000 0.876 62 T HN 0.238 8.336 8.240 -0.236 0.000 0.449 63 G N -0.519 108.148 108.800 -0.222 0.000 2.846 63 G HA2 0.264 4.269 3.960 0.076 0.000 0.299 63 G HA3 0.264 4.225 3.960 0.001 0.000 0.299 63 G C -3.278 171.320 174.900 -0.503 0.000 1.242 63 G CA -0.101 44.913 45.100 -0.143 0.000 0.800 63 G HN -0.931 7.181 8.290 -0.296 0.000 0.538 64 Y N -3.743 116.597 120.300 0.067 0.000 2.513 64 Y HA 0.590 5.231 4.550 -0.056 -0.125 0.340 64 Y C -1.600 174.222 175.900 -0.130 0.000 1.055 64 Y CA -1.258 56.820 58.100 -0.037 0.000 1.020 64 Y CB 3.887 42.334 38.460 -0.022 0.000 1.301 64 Y HN -0.278 8.175 8.280 0.289 0.000 0.453 65 K N 0.967 121.332 120.400 -0.059 0.000 2.130 65 K HA 0.268 4.552 4.320 -0.060 0.000 0.268 65 K C -2.033 174.450 176.600 -0.195 0.000 0.983 65 K CA -0.363 55.863 56.287 -0.101 0.000 0.893 65 K CB 2.304 34.750 32.500 -0.090 0.000 1.066 65 K HN 0.168 8.376 8.250 -0.070 0.000 0.450 66 I N 4.153 124.633 120.570 -0.149 0.000 2.499 66 I HA 0.638 4.899 4.170 -0.199 -0.210 0.288 66 I C -1.542 174.540 176.117 -0.057 0.000 1.048 66 I CA -1.364 59.854 61.300 -0.137 0.000 1.062 66 I CB 3.267 41.204 38.000 -0.105 0.000 1.238 66 I HN 0.453 8.607 8.210 -0.094 0.000 0.426 67 R N 5.416 125.883 120.500 -0.054 0.000 2.435 67 R HA 0.660 5.061 4.340 -0.129 -0.138 0.308 67 R C -1.172 175.132 176.300 0.007 0.000 0.975 67 R CA -1.697 54.371 56.100 -0.054 0.000 0.867 67 R CB 2.005 32.306 30.300 0.002 0.000 1.171 67 R HN -0.088 8.135 8.270 -0.079 0.000 0.470 68 H N 3.437 122.443 119.070 -0.106 0.000 2.479 68 H HA 1.033 5.517 4.556 -0.462 -0.205 0.335 68 H C -0.945 174.237 175.328 -0.244 0.000 1.142 68 H CA -2.484 53.324 56.048 -0.400 0.000 1.234 68 H CB 2.313 31.580 29.762 -0.825 0.000 1.503 68 H HN -0.226 7.729 8.280 -0.541 0.000 0.510 69 R N -0.204 120.224 120.500 -0.119 0.000 2.750 69 R HA 0.369 4.657 4.340 -0.085 0.000 0.281 69 R C -1.069 175.197 176.300 -0.056 0.000 0.972 69 R CA -1.462 54.573 56.100 -0.109 0.000 0.912 69 R CB 3.318 33.455 30.300 -0.272 0.000 1.187 69 R HN 0.696 8.699 8.270 -0.272 0.103 0.464 70 K N 2.091 122.467 120.400 -0.040 0.000 2.259 70 K HA 0.403 4.639 4.320 -0.139 0.000 0.249 70 K C 0.447 176.949 176.600 -0.163 0.000 0.942 70 K CA -1.774 54.468 56.287 -0.075 0.000 0.816 70 K CB 3.086 35.618 32.500 0.054 0.000 1.155 70 K HN 0.305 8.523 8.250 -0.053 0.000 0.428 71 T N 7.131 121.532 114.554 -0.255 0.000 4.578 71 T HA -0.085 4.157 4.350 -0.180 0.000 0.236 71 T C -0.953 173.664 174.700 -0.139 0.000 1.038 71 T CA 0.992 62.971 62.100 -0.202 0.000 1.067 71 T CB -1.080 67.651 68.868 -0.228 0.000 1.390 71 T HN 0.463 8.461 8.240 -0.403 0.000 1.076 72 T N 4.396 118.887 114.554 -0.106 0.000 2.769 72 T HA 0.153 4.461 4.350 -0.070 0.000 0.306 72 T C -1.681 172.981 174.700 -0.063 0.000 1.400 72 T CA -0.699 61.359 62.100 -0.071 0.000 1.007 72 T CB 1.989 70.829 68.868 -0.046 0.000 1.392 72 T HN -0.055 8.055 8.240 -0.112 0.062 0.500 73 R N 0.889 121.360 120.500 -0.048 0.000 2.598 73 R HA -0.211 4.099 4.340 -0.050 0.000 0.266 73 R C -0.175 176.098 176.300 -0.046 0.000 0.977 73 R CA 0.753 56.827 56.100 -0.044 0.000 1.097 73 R CB 0.280 30.562 30.300 -0.031 0.000 0.911 73 R HN 0.143 8.388 8.270 -0.042 0.000 0.419 74 R N 0.220 120.689 120.500 -0.051 0.000 2.474 74 R HA -0.275 4.023 4.340 -0.070 0.000 0.275 74 R C 0.627 176.903 176.300 -0.039 0.000 0.945 74 R CA 1.212 57.280 56.100 -0.054 0.000 1.115 74 R CB -0.402 29.869 30.300 -0.049 0.000 0.874 74 R HN 0.195 8.434 8.270 -0.052 0.000 0.421 75 G N 0.873 109.648 108.800 -0.042 0.000 4.154 75 G HA2 -0.141 3.806 3.960 -0.021 0.000 0.228 75 G HA3 -0.141 3.814 3.960 -0.008 0.000 0.228 75 G C -0.551 174.334 174.900 -0.025 0.000 2.157 75 G CA -0.543 44.543 45.100 -0.023 0.000 1.088 75 G HN 0.128 8.383 8.290 -0.058 0.000 0.506 76 E N 0.183 120.344 120.200 -0.064 0.000 2.585 76 E HA -0.148 4.136 4.350 -0.110 0.000 0.256 76 E C -0.789 175.720 176.600 -0.152 0.000 1.383 76 E CA 0.278 56.605 56.400 -0.121 0.000 1.029 76 E CB 0.883 30.500 29.700 -0.139 0.000 1.044 76 E HN -0.122 8.197 8.360 -0.068 0.000 0.595 77 M N -1.846 117.541 119.600 -0.353 0.000 2.294 77 M HA 0.118 4.517 4.480 -0.136 0.000 0.280 77 M C -2.194 173.890 176.300 -0.361 0.000 1.085 77 M CA -0.459 54.663 55.300 -0.296 0.000 0.969 77 M CB 4.118 36.637 32.600 -0.135 0.000 1.770 77 M HN 0.140 8.119 8.290 -0.520 0.000 0.485 78 E N 2.173 122.285 120.200 -0.147 0.000 2.242 78 E HA 0.652 5.050 4.350 -0.130 -0.126 0.275 78 E C 0.069 176.653 176.600 -0.028 0.000 1.002 78 E CA -1.232 55.112 56.400 -0.094 0.000 0.841 78 E CB 1.427 31.093 29.700 -0.058 0.000 1.109 78 E HN 0.220 8.525 8.360 -0.092 0.000 0.394 79 T N 3.597 118.142 114.554 -0.016 0.000 2.957 79 T HA 0.312 4.673 4.350 0.018 0.000 0.336 79 T C -2.246 172.444 174.700 -0.018 0.000 1.462 79 T CA -0.225 61.875 62.100 0.001 0.000 1.073 79 T CB 2.255 71.123 68.868 -0.001 0.000 1.319 79 T HN 0.845 9.064 8.240 -0.034 0.000 0.485 80 L N -1.464 119.776 121.223 0.028 0.000 2.409 80 L HA 0.583 4.949 4.340 0.043 0.000 0.262 80 L C -1.963 174.999 176.870 0.152 0.000 0.992 80 L CA -1.289 53.591 54.840 0.067 0.000 0.817 80 L CB 3.611 45.699 42.059 0.049 0.000 1.350 80 L HN -0.108 8.151 8.230 0.048 0.000 0.411 81 E N 2.841 123.178 120.200 0.229 0.000 2.325 81 E HA 0.424 4.863 4.350 0.149 0.000 0.248 81 E C -1.530 175.195 176.600 0.209 0.000 0.912 81 E CA -3.722 52.805 56.400 0.211 0.000 0.782 81 E CB 2.052 31.895 29.700 0.238 0.000 1.264 81 E HN 0.298 8.809 8.360 0.252 0.000 0.417 82 P HA -0.030 4.548 4.420 0.264 0.000 0.223 82 P C 0.143 177.508 177.300 0.109 0.000 1.151 82 P CA 0.856 64.057 63.100 0.167 0.000 0.787 82 P CB 0.638 32.401 31.700 0.106 0.000 0.788 83 N N -0.468 118.244 118.700 0.020 0.000 2.002 83 N HA -0.248 4.483 4.740 -0.015 0.000 0.199 83 N C -0.125 175.346 175.510 -0.066 0.000 1.060 83 N CA 2.066 55.087 53.050 -0.048 0.000 0.867 83 N CB 0.045 38.446 38.487 -0.144 0.000 1.069 83 N HN 0.126 8.474 8.380 0.011 0.039 0.430 84 N N -3.447 115.130 118.700 -0.205 0.000 2.966 84 N HA 0.162 4.837 4.740 -0.108 0.000 0.314 84 N C -1.893 173.397 175.510 -0.367 0.000 1.397 84 N CA -0.712 52.186 53.050 -0.252 0.000 0.776 84 N CB 3.159 41.457 38.487 -0.315 0.000 1.576 84 N HN -0.130 8.066 8.380 -0.306 0.000 0.592 85 L N -2.322 118.560 121.223 -0.569 0.000 3.001 85 L HA 0.274 3.882 4.340 -1.220 0.000 0.234 85 L C -1.700 173.902 176.870 -2.115 0.000 1.321 85 L CA -0.368 53.598 54.840 -1.456 0.000 1.138 85 L CB -1.099 40.144 42.059 -1.361 0.000 1.503 85 L HN 0.176 8.198 8.230 -0.345 0.000 0.487 86 W N -3.900 116.660 121.300 -1.234 0.000 3.479 86 W HA 0.715 5.143 4.660 -0.772 -0.231 0.304 86 W C -2.623 173.901 176.519 0.009 0.000 1.243 86 W CA -2.039 54.926 57.345 -0.633 0.000 1.202 86 W CB 2.485 31.695 29.460 -0.416 0.000 1.346 86 W HN -0.880 6.625 8.180 -0.970 0.093 0.539 87 Y N 2.622 123.137 120.300 0.358 0.000 2.354 87 Y HA 0.233 4.654 4.550 -0.216 0.000 0.330 87 Y C -2.114 173.881 175.900 0.159 0.000 1.011 87 Y CA -0.529 57.634 58.100 0.106 0.000 1.099 87 Y CB 3.489 42.015 38.460 0.110 0.000 1.179 87 Y HN 0.096 8.800 8.280 0.707 0.000 0.442 88 L N 7.832 129.157 121.223 0.170 0.000 2.257 88 L HA 0.533 5.245 4.340 0.266 -0.213 0.290 88 L C -1.421 175.486 176.870 0.062 0.000 1.044 88 L CA -0.526 54.428 54.840 0.190 0.000 0.810 88 L CB 1.271 43.446 42.059 0.192 0.000 1.193 88 L HN 0.307 8.461 8.230 -0.127 0.000 0.425 89 F N 7.697 127.774 119.950 0.212 0.000 2.361 89 F HA 0.324 4.997 4.527 0.244 0.000 0.364 89 F C -0.842 174.990 175.800 0.054 0.000 1.120 89 F CA -0.702 57.398 58.000 0.167 0.000 1.102 89 F CB 1.131 40.218 39.000 0.144 0.000 1.183 89 F HN 0.719 9.283 8.300 0.440 0.000 0.476 90 T N 0.225 114.879 114.554 0.165 0.000 2.856 90 T HA 0.686 5.300 4.350 0.077 -0.218 0.283 90 T C 0.580 175.322 174.700 0.071 0.000 1.008 90 T CA -2.263 59.890 62.100 0.089 0.000 0.997 90 T CB 1.976 70.877 68.868 0.056 0.000 0.992 90 T HN 0.154 8.480 8.240 0.143 0.000 0.454 91 G N 4.307 113.131 108.800 0.040 0.000 2.173 91 G HA2 -0.225 3.758 3.960 0.038 0.000 0.142 91 G HA3 -0.225 3.763 3.960 0.047 0.000 0.142 91 G C -0.980 173.929 174.900 0.016 0.000 1.019 91 G CA -0.290 44.831 45.100 0.035 0.000 0.699 91 G HN 0.522 8.726 8.290 0.031 0.104 0.495 92 L N -0.981 120.222 121.223 -0.033 0.000 2.505 92 L HA -0.149 4.163 4.340 -0.047 0.000 0.226 92 L C -0.930 175.991 176.870 0.085 0.000 1.211 92 L CA 0.488 55.290 54.840 -0.063 0.000 0.828 92 L CB 0.310 42.157 42.059 -0.354 0.000 1.331 92 L HN -0.763 7.446 8.230 -0.034 0.000 0.513 93 E N -1.850 118.480 120.200 0.217 0.000 2.390 93 E HA 0.239 4.659 4.350 0.116 0.000 0.249 93 E C -1.239 175.465 176.600 0.174 0.000 0.981 93 E CA -1.270 55.233 56.400 0.172 0.000 0.860 93 E CB 2.248 32.043 29.700 0.159 0.000 1.278 93 E HN -0.074 8.533 8.360 0.411 0.000 0.416 94 K N -2.394 118.074 120.400 0.113 0.000 2.090 94 K HA 0.121 4.507 4.320 0.110 0.000 0.249 94 K C 0.993 177.639 176.600 0.077 0.000 0.995 94 K CA -0.764 55.579 56.287 0.094 0.000 0.914 94 K CB 1.080 33.618 32.500 0.063 0.000 1.057 94 K HN -0.027 8.278 8.250 0.092 0.000 0.462 95 G N 1.034 109.873 108.800 0.065 0.000 2.422 95 G HA2 -0.349 3.635 3.960 0.040 0.000 0.301 95 G HA3 -0.349 3.627 3.960 0.027 0.000 0.301 95 G C -0.423 174.486 174.900 0.015 0.000 0.981 95 G CA 1.063 46.186 45.100 0.038 0.000 0.994 95 G HN 0.350 8.683 8.290 0.070 0.000 0.514 96 S N -1.759 113.957 115.700 0.028 0.000 2.759 96 S HA 0.244 4.641 4.470 -0.122 0.000 0.310 96 S C -1.371 173.136 174.600 -0.156 0.000 1.123 96 S CA -1.335 56.806 58.200 -0.099 0.000 0.959 96 S CB 3.048 66.170 63.200 -0.129 0.000 1.172 96 S HN -0.958 7.398 8.310 0.092 0.009 0.539 97 Q N 2.153 121.700 119.800 -0.422 0.000 2.285 97 Q HA 0.515 4.933 4.340 -0.078 -0.125 0.269 97 Q C -2.317 173.354 176.000 -0.549 0.000 1.030 97 Q CA -0.709 54.917 55.803 -0.295 0.000 0.788 97 Q CB 2.673 31.313 28.738 -0.163 0.000 1.266 97 Q HN 0.071 7.986 8.270 -0.591 0.000 0.438 98 Y N 4.266 124.573 120.300 0.013 0.000 2.499 98 Y HA 0.654 5.266 4.550 -0.146 -0.150 0.347 98 Y C -0.813 175.043 175.900 -0.072 0.000 0.987 98 Y CA -2.133 55.915 58.100 -0.087 0.000 1.044 98 Y CB 3.860 42.267 38.460 -0.088 0.000 1.245 98 Y HN 0.351 8.750 8.280 0.198 0.000 0.461 99 S N -0.399 115.233 115.700 -0.113 0.000 2.542 99 S HA 0.702 5.469 4.470 0.289 -0.123 0.293 99 S C -1.335 173.160 174.600 -0.174 0.000 1.089 99 S CA -0.801 57.436 58.200 0.063 0.000 0.961 99 S CB 2.847 66.143 63.200 0.161 0.000 1.062 99 S HN 0.087 8.275 8.310 -0.204 0.000 0.483 100 F N -0.032 120.141 119.950 0.371 0.000 2.664 100 F HA 0.599 5.449 4.527 0.233 -0.182 0.329 100 F C -1.678 174.114 175.800 -0.012 0.000 1.090 100 F CA -1.746 56.376 58.000 0.203 0.000 0.978 100 F CB 5.085 44.149 39.000 0.106 0.000 1.378 100 F HN 0.152 8.826 8.300 0.623 0.000 0.495 101 Q N -2.852 116.936 119.800 -0.019 0.000 2.378 101 Q HA 0.181 4.421 4.340 -0.166 0.000 0.262 101 Q C -2.531 173.319 176.000 -0.250 0.000 0.978 101 Q CA -0.398 55.214 55.803 -0.320 0.000 0.918 101 Q CB 3.780 31.917 28.738 -1.003 0.000 1.415 101 Q HN -0.242 8.092 8.270 0.107 0.000 0.409 102 V N 4.969 124.749 119.914 -0.222 0.000 2.547 102 V HA 0.687 4.730 4.120 -0.416 -0.173 0.299 102 V C -0.470 175.499 176.094 -0.207 0.000 1.040 102 V CA -1.212 60.902 62.300 -0.310 0.000 0.913 102 V CB 2.525 34.134 31.823 -0.358 0.000 0.992 102 V HN 0.293 8.397 8.190 -0.144 0.000 0.449 103 S N 5.781 121.366 115.700 -0.192 0.000 2.614 103 S HA 0.320 4.742 4.470 -0.080 0.000 0.288 103 S C -1.687 172.884 174.600 -0.049 0.000 1.137 103 S CA -0.984 57.153 58.200 -0.105 0.000 0.992 103 S CB 2.952 66.082 63.200 -0.117 0.000 1.026 103 S HN -0.108 8.048 8.310 -0.256 0.000 0.486 104 A N 5.913 128.723 122.820 -0.015 0.000 2.450 104 A HA 0.038 4.337 4.320 -0.036 0.000 0.255 104 A C -1.587 175.914 177.584 -0.139 0.000 1.096 104 A CA 0.053 52.062 52.037 -0.047 0.000 0.778 104 A CB 0.858 19.858 19.000 -0.001 0.000 1.031 104 A HN 0.842 8.985 8.150 -0.011 0.000 0.494 105 M N 3.822 123.266 119.600 -0.260 0.000 2.243 105 M HA 0.559 5.064 4.480 -0.158 -0.120 0.324 105 M C -0.490 175.666 176.300 -0.240 0.000 1.031 105 M CA -0.768 54.400 55.300 -0.220 0.000 0.949 105 M CB 3.235 35.711 32.600 -0.208 0.000 1.615 105 M HN -0.115 7.911 8.290 -0.440 0.000 0.430 106 T N 2.113 116.550 114.554 -0.196 0.000 2.870 106 T HA 0.387 4.575 4.350 -0.269 0.000 0.277 106 T C 0.444 174.982 174.700 -0.270 0.000 1.000 106 T CA -2.545 59.413 62.100 -0.236 0.000 0.982 106 T CB 1.862 70.617 68.868 -0.189 0.000 1.249 106 T HN 0.550 8.693 8.240 -0.161 0.000 0.589 107 V N -4.545 115.134 119.914 -0.393 0.000 2.720 107 V HA -0.226 3.681 4.120 -0.355 0.000 0.256 107 V C 0.216 176.186 176.094 -0.208 0.000 1.082 107 V CA 2.076 64.145 62.300 -0.385 0.000 1.101 107 V CB -0.261 31.217 31.823 -0.575 0.000 0.693 107 V HN 0.138 8.049 8.190 -0.465 0.000 0.479 108 N N -0.684 117.914 118.700 -0.170 0.000 2.176 108 N HA -0.135 4.549 4.740 -0.093 0.000 0.187 108 N C -0.014 175.442 175.510 -0.091 0.000 1.043 108 N CA 1.356 54.341 53.050 -0.108 0.000 0.851 108 N CB 1.103 39.537 38.487 -0.089 0.000 1.018 108 N HN -0.140 8.085 8.380 -0.192 0.040 0.436 109 G N -2.707 106.036 108.800 -0.095 0.000 2.578 109 G HA2 0.153 4.066 3.960 -0.077 0.000 0.302 109 G HA3 0.153 4.074 3.960 -0.064 0.000 0.302 109 G C -2.403 172.445 174.900 -0.087 0.000 1.243 109 G CA 0.137 45.190 45.100 -0.080 0.000 0.843 109 G HN -0.783 7.443 8.290 -0.107 0.000 0.486 110 T N 2.495 117.006 114.554 -0.072 0.000 2.889 110 T HA 0.017 4.312 4.350 -0.091 0.000 0.291 110 T C 0.332 174.992 174.700 -0.067 0.000 0.995 110 T CA 0.764 62.819 62.100 -0.075 0.000 1.092 110 T CB 0.897 69.727 68.868 -0.064 0.000 0.954 110 T HN 0.062 8.266 8.240 -0.061 0.000 0.506 111 G N 3.717 112.474 108.800 -0.070 0.000 2.535 111 G HA2 0.347 4.277 3.960 -0.049 0.000 0.303 111 G HA3 0.347 4.323 3.960 -0.053 -0.047 0.303 111 G C -2.652 172.218 174.900 -0.050 0.000 1.237 111 G CA -1.994 43.073 45.100 -0.055 0.000 0.986 111 G HN 0.562 8.710 8.290 -0.082 0.092 0.494 112 P HA 0.264 4.661 4.420 -0.039 0.000 0.271 112 P C -1.971 175.297 177.300 -0.053 0.000 1.220 112 P CA -1.443 61.634 63.100 -0.038 0.000 0.768 112 P CB -0.422 31.264 31.700 -0.024 0.000 0.848 113 P HA 0.103 4.583 4.420 -0.137 -0.142 0.274 113 P C -0.447 176.782 177.300 -0.118 0.000 1.260 113 P CA -0.687 62.332 63.100 -0.135 0.000 0.793 113 P CB 0.885 32.461 31.700 -0.207 0.000 1.048 114 S N -0.331 115.283 115.700 -0.144 0.000 2.786 114 S HA 0.133 4.577 4.470 -0.043 0.000 0.307 114 S C -0.160 174.342 174.600 -0.164 0.000 1.121 114 S CA -1.313 56.847 58.200 -0.066 0.000 0.975 114 S CB 2.566 65.812 63.200 0.077 0.000 1.220 114 S HN -0.201 7.991 8.310 -0.197 0.000 0.550 115 N N 0.403 119.018 118.700 -0.141 0.000 2.292 115 N HA -0.274 4.367 4.740 -0.165 0.000 0.242 115 N C -0.455 174.820 175.510 -0.392 0.000 1.243 115 N CA 1.097 53.966 53.050 -0.303 0.000 0.851 115 N CB 0.408 38.599 38.487 -0.494 0.000 1.093 115 N HN 0.167 8.517 8.380 -0.050 0.000 0.450 116 W N 1.572 122.735 121.300 -0.228 0.000 2.430 116 W HA -0.029 4.640 4.660 0.015 0.000 0.380 116 W C -0.650 175.798 176.519 -0.118 0.000 1.045 116 W CA -0.279 57.007 57.345 -0.098 0.000 1.547 116 W CB -0.619 28.803 29.460 -0.064 0.000 1.554 116 W HN 0.293 8.518 8.180 0.074 0.000 0.378 117 Y N 4.232 124.678 120.300 0.244 0.000 2.402 117 Y HA -0.091 4.569 4.550 0.183 0.000 0.333 117 Y C -0.020 176.047 175.900 0.279 0.000 1.076 117 Y CA 0.247 58.478 58.100 0.218 0.000 1.299 117 Y CB 0.228 38.788 38.460 0.168 0.000 1.197 117 Y HN -0.487 8.027 8.280 0.391 0.000 0.517 118 T N 4.880 119.634 114.554 0.334 0.000 2.925 118 T HA 0.199 4.854 4.350 0.315 -0.116 0.285 118 T C -1.641 173.216 174.700 0.262 0.000 1.021 118 T CA -0.797 61.466 62.100 0.272 0.000 1.042 118 T CB 1.732 70.692 68.868 0.153 0.000 1.037 118 T HN 0.167 8.570 8.240 0.273 0.000 0.481 119 A N 4.678 127.661 122.820 0.271 0.000 2.486 119 A HA 0.479 4.914 4.320 0.192 0.000 0.300 119 A C -2.536 175.182 177.584 0.222 0.000 1.048 119 A CA -0.640 51.543 52.037 0.242 0.000 0.696 119 A CB 3.096 22.262 19.000 0.277 0.000 1.278 119 A HN 0.701 9.023 8.150 0.286 0.000 0.405 120 E N 2.667 122.965 120.200 0.164 0.000 2.207 120 E HA 0.559 5.123 4.350 0.158 -0.120 0.270 120 E C -0.186 176.503 176.600 0.148 0.000 0.927 120 E CA -1.508 54.977 56.400 0.141 0.000 0.799 120 E CB 2.831 32.582 29.700 0.085 0.000 1.172 120 E HN 0.176 8.622 8.360 0.143 0.000 0.404 121 T N 0.708 115.359 114.554 0.162 0.000 2.909 121 T HA 0.311 4.741 4.350 0.133 0.000 0.289 121 T C -1.344 173.412 174.700 0.094 0.000 1.005 121 T CA -2.220 59.965 62.100 0.141 0.000 1.084 121 T CB 0.112 69.084 68.868 0.173 0.000 0.975 121 T HN -0.232 8.112 8.240 0.174 0.000 0.509 122 P HA 0.066 4.517 4.420 0.051 0.000 0.269 122 P C -0.633 176.697 177.300 0.051 0.000 1.252 122 P CA -0.173 62.960 63.100 0.056 0.000 0.780 122 P CB 0.006 31.734 31.700 0.046 0.000 0.829 123 E N 1.869 122.095 120.200 0.045 0.000 2.164 123 E HA -0.428 3.948 4.350 0.043 0.000 0.206 123 E C -0.026 176.595 176.600 0.035 0.000 1.032 123 E CA 2.214 58.637 56.400 0.038 0.000 0.832 123 E CB 0.127 29.845 29.700 0.030 0.000 0.742 123 E HN 0.314 8.700 8.360 0.043 0.000 0.460 124 N N 0.000 118.719 118.700 0.031 0.000 1.763 124 N HA 0.000 4.756 4.740 0.026 0.000 0.220 124 N CA 0.000 53.066 53.050 0.026 0.000 0.885 124 N CB 0.000 38.500 38.487 0.021 0.000 1.341 124 N HN 0.000 8.388 8.380 0.031 0.010 0.667