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 2jpe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAAAVNSGSS LPLFDCPTWA GKPPPGLHLD VVKGDKLIEK LIIDEKKYYL DATA SEQUENCE FGRNPDLCDF TIDHQSCSRV HAALVYHKHL KRVFLIDLNS THGTFLGHIR DATA SEQUENCE LEPHKPQQIP IDSTVSFGAS TRAYTLREKP QT 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 M HA 0.000 4.504 4.480 0.040 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 A N 2.940 125.780 122.820 0.034 0.000 2.483 2 A HA 0.755 5.093 4.320 0.029 0.000 0.286 2 A C -2.290 175.315 177.584 0.035 0.000 1.207 2 A CA -0.545 51.511 52.037 0.031 0.000 0.764 2 A CB 2.169 21.185 19.000 0.026 0.000 1.341 2 A HN 0.437 8.609 8.150 0.037 0.000 0.428 3 A N -1.579 121.260 122.820 0.033 0.000 2.353 3 A HA 0.336 4.680 4.320 0.039 0.000 0.299 3 A C -1.232 176.370 177.584 0.030 0.000 1.089 3 A CA 0.224 52.282 52.037 0.035 0.000 0.736 3 A CB 0.736 19.759 19.000 0.038 0.000 1.195 3 A HN 0.197 8.364 8.150 0.029 0.000 0.447 4 A N 4.254 127.091 122.820 0.029 0.000 2.795 4 A HA 0.189 4.522 4.320 0.023 0.000 0.282 4 A C -0.876 176.722 177.584 0.024 0.000 0.964 4 A CA -0.570 51.482 52.037 0.024 0.000 1.045 4 A CB 0.361 19.374 19.000 0.022 0.000 1.174 4 A HN 0.300 8.469 8.150 0.031 0.000 0.493 5 V N -0.424 119.506 119.914 0.027 0.000 2.425 5 V HA -0.068 4.067 4.120 0.026 0.000 0.276 5 V C -0.446 175.661 176.094 0.022 0.000 1.017 5 V CA 0.454 62.770 62.300 0.026 0.000 1.062 5 V CB -0.638 31.204 31.823 0.032 0.000 0.997 5 V HN -0.320 7.888 8.190 0.030 0.000 0.476 6 N N 5.090 123.802 118.700 0.019 0.000 2.273 6 N HA -0.083 4.667 4.740 0.016 0.000 0.192 6 N C -0.264 175.255 175.510 0.015 0.000 1.132 6 N CA -0.574 52.486 53.050 0.016 0.000 0.887 6 N CB 0.518 39.014 38.487 0.014 0.000 1.048 6 N HN 0.048 8.439 8.380 0.019 0.000 0.490 7 S N 1.561 117.271 115.700 0.016 0.000 2.552 7 S HA -0.050 4.428 4.470 0.013 0.000 0.289 7 S C 0.724 175.333 174.600 0.015 0.000 1.304 7 S CA 0.318 58.527 58.200 0.015 0.000 1.063 7 S CB 0.738 63.948 63.200 0.017 0.000 0.848 7 S HN -0.405 7.915 8.310 0.018 0.000 0.499 8 G N 3.454 112.261 108.800 0.012 0.000 2.791 8 G HA2 -0.210 3.755 3.960 0.009 0.000 0.256 8 G HA3 -0.210 3.757 3.960 0.012 0.000 0.256 8 G C -0.325 174.582 174.900 0.011 0.000 1.380 8 G CA -0.415 44.691 45.100 0.011 0.000 0.904 8 G HN -0.016 8.280 8.290 0.011 0.000 0.563 9 S N -0.039 115.666 115.700 0.009 0.000 2.329 9 S HA -0.219 4.257 4.470 0.009 0.000 0.215 9 S C -0.564 174.043 174.600 0.012 0.000 1.031 9 S CA 1.309 59.515 58.200 0.009 0.000 0.985 9 S CB 0.697 63.901 63.200 0.006 0.000 0.917 9 S HN 0.127 8.441 8.310 0.008 0.000 0.441 10 S N -0.151 115.556 115.700 0.012 0.000 2.582 10 S HA 0.101 4.582 4.470 0.019 0.000 0.296 10 S C -1.533 173.076 174.600 0.016 0.000 1.118 10 S CA -0.017 58.193 58.200 0.016 0.000 0.947 10 S CB 1.051 64.260 63.200 0.015 0.000 1.131 10 S HN -0.463 7.853 8.310 0.010 0.000 0.453 11 L N 3.672 124.908 121.223 0.022 0.000 2.333 11 L HA 0.633 4.982 4.340 0.014 0.000 0.263 11 L C -1.586 175.305 176.870 0.035 0.000 1.014 11 L CA -1.847 53.007 54.840 0.023 0.000 0.820 11 L CB 0.211 42.284 42.059 0.023 0.000 1.352 11 L HN 0.095 8.340 8.230 0.026 0.000 0.421 12 P HA 0.078 4.535 4.420 0.063 0.000 0.318 12 P C -1.747 175.605 177.300 0.087 0.000 1.309 12 P CA -0.344 62.790 63.100 0.057 0.000 0.736 12 P CB 0.551 32.274 31.700 0.038 0.000 1.440 13 L N -5.167 116.139 121.223 0.138 0.000 2.817 13 L HA 0.234 4.662 4.340 0.146 0.000 0.248 13 L C -1.241 175.802 176.870 0.290 0.000 1.133 13 L CA -0.164 54.786 54.840 0.184 0.000 0.935 13 L CB 0.854 43.023 42.059 0.183 0.000 1.266 13 L HN 0.231 8.555 8.230 0.157 0.000 0.535 14 F N -2.424 117.551 119.950 0.040 0.000 2.944 14 F HA 0.052 4.585 4.527 0.010 0.000 0.324 14 F C -2.241 173.480 175.800 -0.131 0.000 1.151 14 F CA -0.617 57.374 58.000 -0.015 0.000 0.883 14 F CB 2.523 41.540 39.000 0.029 0.000 1.341 14 F HN -0.943 7.463 8.300 0.178 0.000 0.456 15 D N 1.568 120.946 120.400 -1.702 0.000 2.479 15 D HA 0.213 4.359 4.640 -0.822 0.000 0.246 15 D C -1.387 173.834 176.300 -1.798 0.000 1.336 15 D CA -0.898 52.337 54.000 -1.275 0.000 0.967 15 D CB 0.751 41.167 40.800 -0.641 0.000 1.275 15 D HN 0.069 6.818 8.370 -2.700 0.000 0.577 16 C N 5.667 124.221 119.300 -1.244 0.000 2.642 16 C HA 0.136 4.355 4.460 -0.401 0.000 0.420 16 C C -1.304 173.351 174.990 -0.559 0.000 1.349 16 C CA -1.668 56.956 59.018 -0.657 0.000 1.821 16 C CB 0.657 28.167 27.740 -0.384 0.000 2.637 16 C HN 0.283 7.953 8.230 -0.932 0.000 0.605 17 P HA 0.158 4.306 4.420 -0.454 0.000 0.312 17 P C -1.543 175.416 177.300 -0.568 0.000 1.307 17 P CA 0.064 62.742 63.100 -0.703 0.000 0.738 17 P CB 0.662 31.506 31.700 -1.426 0.000 1.422 18 T N -3.510 110.761 114.554 -0.470 0.000 3.044 18 T HA 0.126 4.362 4.350 -0.189 0.000 0.260 18 T C -0.572 174.097 174.700 -0.052 0.000 1.019 18 T CA 0.027 62.016 62.100 -0.186 0.000 0.921 18 T CB 0.217 69.062 68.868 -0.039 0.000 1.053 18 T HN 0.261 8.236 8.240 -0.441 0.000 0.533 19 W N -1.875 119.368 121.300 -0.095 0.000 3.278 19 W HA 0.309 5.188 4.660 0.364 0.000 0.308 19 W C -1.632 174.668 176.519 -0.366 0.000 1.253 19 W CA -2.254 54.995 57.345 -0.161 0.000 1.759 19 W CB -1.223 27.909 29.460 -0.547 0.000 1.093 19 W HN -0.602 6.852 8.180 -1.138 0.042 0.648 20 A N -0.950 121.590 122.820 -0.466 0.000 2.388 20 A HA 0.460 4.890 4.320 -0.171 -0.213 0.257 20 A C -1.266 176.250 177.584 -0.113 0.000 1.095 20 A CA -0.057 51.810 52.037 -0.284 0.000 0.791 20 A CB 0.978 19.773 19.000 -0.342 0.000 1.029 20 A HN -0.675 7.026 8.150 -0.658 0.054 0.489 21 G N 1.074 109.885 108.800 0.019 0.000 3.382 21 G HA2 0.154 4.103 3.960 -0.018 0.000 0.183 21 G HA3 0.154 4.137 3.960 0.038 0.000 0.183 21 G C -1.934 173.009 174.900 0.070 0.000 1.246 21 G CA 0.034 45.154 45.100 0.034 0.000 0.828 21 G HN -0.223 8.153 8.290 0.142 0.000 0.728 22 K N 0.919 121.379 120.400 0.099 0.000 2.601 22 K HA 0.392 4.667 4.320 -0.074 0.000 0.249 22 K C -2.699 173.854 176.600 -0.079 0.000 0.966 22 K CA -2.776 53.501 56.287 -0.015 0.000 0.827 22 K CB 2.340 34.821 32.500 -0.032 0.000 1.178 22 K HN -0.071 8.267 8.250 0.147 0.000 0.437 23 P HA 0.217 4.107 4.420 -0.884 0.000 0.275 23 P C -2.315 174.788 177.300 -0.328 0.000 1.228 23 P CA -1.666 60.855 63.100 -0.965 0.000 0.786 23 P CB 0.045 30.715 31.700 -1.716 0.000 0.927 24 P HA 0.197 4.594 4.420 -0.039 0.000 0.274 24 P C -1.433 175.840 177.300 -0.044 0.000 1.237 24 P CA -2.167 60.910 63.100 -0.038 0.000 0.793 24 P CB -0.898 30.827 31.700 0.041 0.000 0.977 25 P HA -0.011 4.399 4.420 -0.017 0.000 0.241 25 P C -1.175 176.134 177.300 0.016 0.000 1.760 25 P CA -0.093 63.002 63.100 -0.009 0.000 1.081 25 P CB -1.516 30.178 31.700 -0.010 0.000 1.975 26 G N 0.463 109.285 108.800 0.037 0.000 5.540 26 G HA2 0.149 4.143 3.960 0.057 0.000 0.197 26 G HA3 0.149 4.150 3.960 0.068 0.000 0.197 26 G C -2.376 172.604 174.900 0.134 0.000 0.747 26 G CA 0.639 45.781 45.100 0.071 0.000 0.706 26 G HN 0.229 8.498 8.290 0.029 0.039 0.292 27 L N -1.162 120.148 121.223 0.144 0.000 2.309 27 L HA 0.401 4.891 4.340 0.249 0.000 0.261 27 L C -2.309 174.743 176.870 0.303 0.000 1.021 27 L CA -1.722 53.241 54.840 0.205 0.000 0.823 27 L CB 3.339 45.476 42.059 0.130 0.000 1.366 27 L HN -0.760 7.741 8.230 0.095 -0.214 0.423 28 H N -5.879 113.247 119.070 0.094 0.000 3.093 28 H HA 0.219 4.951 4.556 0.120 -0.104 0.312 28 H C -2.879 172.522 175.328 0.122 0.000 1.213 28 H CA -0.768 55.341 56.048 0.102 0.000 1.366 28 H CB 1.717 31.519 29.762 0.067 0.000 1.998 28 H HN -0.240 8.078 8.280 0.063 0.000 0.522 29 L N -0.004 121.286 121.223 0.112 0.000 2.469 29 L HA 0.250 4.591 4.340 0.002 0.000 0.253 29 L C -1.102 175.773 176.870 0.009 0.000 1.143 29 L CA -0.806 54.076 54.840 0.069 0.000 0.804 29 L CB 1.411 43.622 42.059 0.253 0.000 1.214 29 L HN 0.386 8.634 8.230 0.234 0.122 0.476 30 D N -2.936 117.453 120.400 -0.019 0.000 2.639 30 D HA 0.264 4.899 4.640 -0.009 0.000 0.271 30 D C -1.633 174.641 176.300 -0.043 0.000 1.254 30 D CA -0.280 53.708 54.000 -0.020 0.000 0.810 30 D CB 3.791 44.590 40.800 -0.002 0.000 1.351 30 D HN -0.042 8.318 8.370 -0.017 0.000 0.427 31 V N -1.398 118.510 119.914 -0.011 0.000 2.888 31 V HA 0.289 4.511 4.120 0.170 0.000 0.309 31 V C -2.188 173.949 176.094 0.073 0.000 1.114 31 V CA -0.920 61.413 62.300 0.055 0.000 0.940 31 V CB 3.479 35.292 31.823 -0.016 0.000 1.021 31 V HN 0.110 8.298 8.190 -0.004 0.000 0.426 32 V N 3.433 123.413 119.914 0.110 0.000 2.686 32 V HA 0.611 4.927 4.120 0.046 -0.168 0.306 32 V C -0.116 176.010 176.094 0.055 0.000 1.065 32 V CA -1.542 60.797 62.300 0.065 0.000 0.894 32 V CB 3.226 35.083 31.823 0.057 0.000 1.004 32 V HN 0.127 8.492 8.190 0.175 -0.071 0.424 33 K N 4.045 124.465 120.400 0.034 0.000 2.365 33 K HA -0.095 4.241 4.320 0.026 0.000 0.199 33 K C 0.328 176.936 176.600 0.012 0.000 1.045 33 K CA 1.638 57.938 56.287 0.021 0.000 0.962 33 K CB 0.120 32.628 32.500 0.012 0.000 0.759 33 K HN 0.102 8.369 8.250 0.027 0.000 0.469 34 G N -1.711 107.099 108.800 0.015 0.000 4.426 34 G HA2 -0.122 3.843 3.960 0.008 0.000 0.182 34 G HA3 -0.122 3.841 3.960 0.004 0.000 0.182 34 G C -1.618 173.290 174.900 0.013 0.000 1.373 34 G CA 0.134 45.239 45.100 0.010 0.000 0.879 34 G HN -0.552 7.716 8.290 0.021 0.035 0.294 35 D N -1.403 119.004 120.400 0.012 0.000 2.636 35 D HA 0.185 4.834 4.640 0.015 0.000 0.270 35 D C -1.214 175.093 176.300 0.013 0.000 1.430 35 D CA 0.172 54.179 54.000 0.012 0.000 0.796 35 D CB 2.233 43.038 40.800 0.008 0.000 1.117 35 D HN 0.033 8.409 8.370 0.010 0.000 0.480 36 K N 0.559 120.968 120.400 0.015 0.000 2.535 36 K HA 0.128 4.456 4.320 0.013 0.000 0.251 36 K C -2.541 174.069 176.600 0.017 0.000 0.942 36 K CA -1.114 55.181 56.287 0.013 0.000 0.798 36 K CB 2.422 34.926 32.500 0.007 0.000 1.267 36 K HN -0.576 7.684 8.250 0.017 0.000 0.434 37 L N 6.901 128.135 121.223 0.018 0.000 2.433 37 L HA -0.024 4.480 4.340 0.027 -0.148 0.275 37 L C -0.437 176.439 176.870 0.010 0.000 1.128 37 L CA 1.014 55.866 54.840 0.020 0.000 0.875 37 L CB -0.507 41.567 42.059 0.025 0.000 1.171 37 L HN 0.486 8.726 8.230 0.017 0.000 0.463 38 I N 6.658 127.233 120.570 0.009 0.000 2.244 38 I HA -0.185 3.982 4.170 -0.006 0.000 0.231 38 I C 0.494 176.598 176.117 -0.021 0.000 1.065 38 I CA 1.591 62.888 61.300 -0.005 0.000 1.358 38 I CB 0.235 38.236 38.000 0.001 0.000 1.130 38 I HN 0.885 8.983 8.210 0.019 0.123 0.411 39 E N -2.937 117.243 120.200 -0.034 0.000 2.447 39 E HA 0.223 4.546 4.350 -0.046 0.000 0.258 39 E C -2.343 174.228 176.600 -0.049 0.000 0.916 39 E CA -1.481 54.885 56.400 -0.058 0.000 0.846 39 E CB 2.638 32.277 29.700 -0.102 0.000 1.517 39 E HN -0.342 7.999 8.360 -0.031 0.000 0.418 40 K N -0.940 119.422 120.400 -0.063 0.000 2.502 40 K HA 0.167 4.488 4.320 0.002 0.000 0.257 40 K C -1.583 174.975 176.600 -0.070 0.000 0.938 40 K CA -1.080 55.198 56.287 -0.015 0.000 0.819 40 K CB 2.321 34.855 32.500 0.056 0.000 1.333 40 K HN 0.105 8.301 8.250 -0.090 0.000 0.434 41 L N 0.698 121.917 121.223 -0.008 0.000 2.341 41 L HA 0.328 4.598 4.340 -0.116 0.000 0.254 41 L C -1.893 175.091 176.870 0.190 0.000 1.040 41 L CA -1.678 53.149 54.840 -0.023 0.000 0.837 41 L CB 3.031 44.950 42.059 -0.233 0.000 1.425 41 L HN 0.409 8.552 8.230 0.070 0.128 0.414 42 I N -1.678 119.042 120.570 0.251 0.000 2.525 42 I HA 0.121 4.458 4.170 0.279 0.000 0.301 42 I C -0.269 176.043 176.117 0.325 0.000 0.992 42 I CA -0.425 61.032 61.300 0.262 0.000 1.162 42 I CB 1.711 39.815 38.000 0.173 0.000 1.332 42 I HN 0.328 8.694 8.210 0.260 0.000 0.458 43 I N -2.505 118.214 120.570 0.248 0.000 4.219 43 I HA 0.223 4.605 4.170 0.353 0.000 0.329 43 I C -1.093 175.041 176.117 0.029 0.000 1.427 43 I CA -1.273 60.157 61.300 0.216 0.000 1.151 43 I CB 1.559 39.697 38.000 0.229 0.000 1.369 43 I HN -0.289 8.046 8.210 0.209 0.000 0.521 44 D N -1.063 119.351 120.400 0.022 0.000 3.163 44 D HA 0.065 4.572 4.640 -0.222 0.000 0.284 44 D C -0.494 175.751 176.300 -0.091 0.000 1.368 44 D CA -1.686 52.260 54.000 -0.090 0.000 0.895 44 D CB -0.641 40.142 40.800 -0.029 0.000 1.061 44 D HN 0.050 8.477 8.370 0.094 0.000 0.496 45 E N -2.682 117.442 120.200 -0.126 0.000 2.879 45 E HA -0.006 4.284 4.350 -0.100 0.000 0.206 45 E C -0.392 176.067 176.600 -0.235 0.000 0.969 45 E CA 0.483 56.808 56.400 -0.125 0.000 1.496 45 E CB 1.246 30.929 29.700 -0.028 0.000 1.454 45 E HN -0.252 7.948 8.360 -0.167 0.061 0.750 46 K N -0.950 119.205 120.400 -0.408 0.000 2.380 46 K HA 0.224 4.337 4.320 -0.346 0.000 0.243 46 K C -1.153 175.209 176.600 -0.396 0.000 1.071 46 K CA -1.417 54.569 56.287 -0.501 0.000 0.942 46 K CB 0.781 32.750 32.500 -0.884 0.000 1.324 46 K HN -0.616 7.352 8.250 -0.469 0.000 0.517 47 K N -3.889 116.333 120.400 -0.296 0.000 2.402 47 K HA 0.032 4.335 4.320 -0.029 0.000 0.204 47 K C -2.143 174.473 176.600 0.028 0.000 1.056 47 K CA 0.179 56.427 56.287 -0.065 0.000 1.069 47 K CB 1.565 34.072 32.500 0.013 0.000 0.888 47 K HN 0.267 8.318 8.250 -0.332 0.000 0.546 48 Y N -5.255 114.878 120.300 -0.278 0.000 2.333 48 Y HA 0.398 4.978 4.550 -0.192 -0.146 0.319 48 Y C -2.637 172.997 175.900 -0.443 0.000 1.200 48 Y CA -1.766 56.160 58.100 -0.290 0.000 1.084 48 Y CB 0.723 39.090 38.460 -0.155 0.000 1.268 48 Y HN -0.547 7.413 8.280 -0.533 0.000 0.422 49 Y N 4.468 124.566 120.300 -0.338 0.000 2.833 49 Y HA 0.095 4.241 4.550 -0.674 0.000 0.323 49 Y C -1.247 174.444 175.900 -0.349 0.000 1.220 49 Y CA -2.351 55.448 58.100 -0.502 0.000 1.174 49 Y CB 3.632 41.727 38.460 -0.608 0.000 1.404 49 Y HN -0.214 7.941 8.280 -0.036 0.104 0.607 50 L N -3.659 117.472 121.223 -0.153 0.000 2.277 50 L HA 0.150 4.604 4.340 0.067 -0.074 0.254 50 L C -1.384 175.398 176.870 -0.146 0.000 1.044 50 L CA -0.282 54.531 54.840 -0.045 0.000 0.842 50 L CB 3.492 45.566 42.059 0.024 0.000 1.422 50 L HN -0.058 7.956 8.230 -0.359 0.000 0.422 51 F N -1.836 118.220 119.950 0.176 0.000 3.055 51 F HA 0.145 4.777 4.527 0.174 0.000 0.358 51 F C -1.294 174.691 175.800 0.309 0.000 1.262 51 F CA 0.347 58.493 58.000 0.243 0.000 1.172 51 F CB 2.907 42.146 39.000 0.399 0.000 1.503 51 F HN 0.514 9.022 8.300 0.347 0.000 0.621 52 G N 2.174 111.201 108.800 0.378 0.000 3.450 52 G HA2 0.354 4.581 3.960 0.456 0.000 0.147 52 G HA3 0.354 4.711 3.960 0.304 -0.215 0.147 52 G C -1.149 173.895 174.900 0.240 0.000 1.269 52 G CA 1.517 46.825 45.100 0.345 0.000 1.388 52 G HN -0.088 8.359 8.290 0.263 0.000 0.731 53 R N -2.163 118.441 120.500 0.173 0.000 3.054 53 R HA 0.059 4.467 4.340 0.113 0.000 0.112 53 R C -0.892 175.458 176.300 0.084 0.000 0.821 53 R CA 0.393 56.568 56.100 0.124 0.000 2.011 53 R CB 1.712 32.092 30.300 0.133 0.000 1.632 53 R HN -0.317 8.050 8.270 0.161 0.000 0.493 54 N N 2.090 120.844 118.700 0.089 0.000 2.401 54 N HA 0.217 4.989 4.740 0.053 0.000 0.255 54 N C -1.024 174.519 175.510 0.055 0.000 1.110 54 N CA -1.676 51.414 53.050 0.066 0.000 0.949 54 N CB 1.746 40.275 38.487 0.070 0.000 1.110 54 N HN -0.434 8.012 8.380 0.110 0.000 0.490 55 P HA 0.029 4.631 4.420 0.018 -0.170 0.227 55 P C -0.129 177.186 177.300 0.025 0.000 1.161 55 P CA 1.433 64.545 63.100 0.020 0.000 0.788 55 P CB 0.204 31.906 31.700 0.002 0.000 0.822 56 D N -2.808 117.611 120.400 0.031 0.000 2.311 56 D HA -0.158 4.497 4.640 0.027 0.000 0.212 56 D C 0.152 176.479 176.300 0.045 0.000 0.972 56 D CA 1.880 55.900 54.000 0.034 0.000 0.887 56 D CB -0.022 40.798 40.800 0.034 0.000 0.915 56 D HN 0.312 8.672 8.370 0.033 0.029 0.497 57 L N -5.215 116.041 121.223 0.056 0.000 2.641 57 L HA 0.122 4.508 4.340 0.076 0.000 0.207 57 L C 0.403 177.321 176.870 0.080 0.000 1.049 57 L CA 0.303 55.189 54.840 0.076 0.000 0.866 57 L CB 1.305 43.416 42.059 0.088 0.000 1.264 57 L HN -0.813 7.284 8.230 0.054 0.165 0.483 58 C N -0.257 119.081 119.300 0.064 0.000 2.347 58 C HA 0.009 4.499 4.460 0.049 0.000 0.366 58 C C 0.316 175.293 174.990 -0.022 0.000 1.241 58 C CA -0.283 58.754 59.018 0.032 0.000 2.360 58 C CB 2.746 30.514 27.740 0.046 0.000 2.290 58 C HN -0.078 8.088 8.230 0.065 0.103 0.587 59 D N 0.673 121.001 120.400 -0.120 0.000 2.277 59 D HA 0.041 4.642 4.640 -0.065 0.000 0.209 59 D C -0.395 175.889 176.300 -0.027 0.000 0.970 59 D CA 2.541 56.444 54.000 -0.162 0.000 0.874 59 D CB 0.967 41.514 40.800 -0.423 0.000 0.982 59 D HN 0.510 8.762 8.370 -0.196 0.000 0.504 60 F N -2.938 116.717 119.950 -0.491 0.000 2.561 60 F HA 0.292 4.569 4.527 -0.416 0.000 0.384 60 F C -1.639 173.999 175.800 -0.270 0.000 1.131 60 F CA -2.482 55.219 58.000 -0.499 0.000 1.133 60 F CB 2.523 40.960 39.000 -0.938 0.000 1.506 60 F HN -0.892 7.238 8.300 -0.283 0.000 0.499 61 T N -3.055 111.483 114.554 -0.027 0.000 3.293 61 T HA 0.238 4.638 4.350 0.083 0.000 0.320 61 T C -1.180 173.559 174.700 0.064 0.000 0.995 61 T CA -1.340 60.776 62.100 0.028 0.000 1.041 61 T CB 1.551 70.411 68.868 -0.014 0.000 1.058 61 T HN -0.178 7.989 8.240 -0.121 0.000 0.453 62 I N 2.692 123.354 120.570 0.154 0.000 2.394 62 I HA -0.268 4.000 4.170 0.164 0.000 0.251 62 I C 0.494 176.679 176.117 0.113 0.000 1.136 62 I CA 1.728 63.120 61.300 0.154 0.000 1.425 62 I CB 0.801 38.891 38.000 0.149 0.000 1.079 62 I HN 0.640 8.818 8.210 0.189 0.145 0.425 63 D N -2.714 117.747 120.400 0.102 0.000 2.760 63 D HA -0.308 4.360 4.640 0.047 0.000 0.244 63 D C -2.038 174.307 176.300 0.075 0.000 1.096 63 D CA 1.255 55.288 54.000 0.055 0.000 0.716 63 D CB -1.309 39.491 40.800 -0.001 0.000 1.075 63 D HN -0.203 8.227 8.370 0.113 0.008 0.434 64 H N -1.762 117.349 119.070 0.069 0.000 3.029 64 H HA 0.171 4.761 4.556 0.057 0.000 0.358 64 H C -0.404 174.987 175.328 0.106 0.000 1.129 64 H CA -0.387 55.708 56.048 0.078 0.000 1.230 64 H CB 2.838 32.648 29.762 0.080 0.000 1.827 64 H HN -0.179 8.231 8.280 0.216 0.000 0.530 65 Q N 4.528 124.565 119.800 0.395 0.000 2.119 65 Q HA -0.231 4.222 4.340 0.188 0.000 0.201 65 Q C 1.543 177.690 176.000 0.245 0.000 0.972 65 Q CA 2.497 58.452 55.803 0.254 0.000 0.847 65 Q CB 0.180 29.031 28.738 0.189 0.000 0.903 65 Q HN 0.528 9.061 8.270 0.439 0.000 0.433 66 S N 1.120 116.982 115.700 0.270 0.000 2.359 66 S HA -0.362 4.241 4.470 0.221 0.000 0.223 66 S C 0.444 175.225 174.600 0.303 0.000 1.039 66 S CA 2.875 61.212 58.200 0.229 0.000 1.042 66 S CB 0.090 63.311 63.200 0.034 0.000 0.915 66 S HN -0.712 7.849 8.310 0.419 0.000 0.439 67 C N -2.300 117.191 119.300 0.318 0.000 2.934 67 C HA -0.263 4.564 4.460 0.613 0.000 0.289 67 C C -0.318 174.835 174.990 0.271 0.000 1.390 67 C CA 2.091 61.382 59.018 0.456 0.000 1.947 67 C CB 0.150 28.197 27.740 0.513 0.000 2.186 67 C HN 0.103 8.472 8.230 0.232 0.000 0.702 68 S N -2.131 113.733 115.700 0.273 0.000 2.661 68 S HA 0.299 4.854 4.470 0.141 0.000 0.285 68 S C 0.824 175.542 174.600 0.197 0.000 1.138 68 S CA -1.248 57.053 58.200 0.168 0.000 0.855 68 S CB 3.396 66.643 63.200 0.080 0.000 1.136 68 S HN 0.093 8.645 8.310 0.403 0.000 0.484 69 R N 0.695 121.281 120.500 0.143 0.000 2.134 69 R HA -0.284 4.207 4.340 0.133 -0.071 0.248 69 R C -0.269 176.136 176.300 0.175 0.000 1.143 69 R CA 3.237 59.420 56.100 0.138 0.000 0.957 69 R CB -0.009 30.353 30.300 0.103 0.000 0.867 69 R HN 0.433 8.770 8.270 0.112 0.000 0.441 70 V N -3.933 116.091 119.914 0.184 0.000 2.361 70 V HA 0.294 4.566 4.120 0.254 0.000 0.252 70 V C -0.611 175.648 176.094 0.275 0.000 0.986 70 V CA -1.030 61.406 62.300 0.226 0.000 1.033 70 V CB -0.966 30.969 31.823 0.186 0.000 1.282 70 V HN -0.438 7.848 8.190 0.151 -0.005 0.514 71 H N 5.171 124.393 119.070 0.254 0.000 2.321 71 H HA -0.459 4.214 4.556 0.195 0.000 0.295 71 H C -1.101 174.381 175.328 0.257 0.000 1.102 71 H CA 3.343 59.559 56.048 0.279 0.000 1.266 71 H CB 0.850 30.860 29.762 0.414 0.000 1.363 71 H HN -0.174 8.383 8.280 0.462 0.000 0.492 72 A N -7.578 115.599 122.820 0.596 0.000 2.493 72 A HA 0.289 4.907 4.320 0.296 -0.121 0.300 72 A C -2.941 174.918 177.584 0.459 0.000 1.152 72 A CA -0.724 51.577 52.037 0.439 0.000 0.643 72 A CB 3.293 22.479 19.000 0.308 0.000 1.316 72 A HN -0.088 8.343 8.150 0.661 0.116 0.469 73 A N -3.601 119.443 122.820 0.373 0.000 2.549 73 A HA 0.629 5.171 4.320 0.314 -0.034 0.297 73 A C -2.904 174.844 177.584 0.273 0.000 1.061 73 A CA -1.254 50.929 52.037 0.243 0.000 0.690 73 A CB 3.174 22.132 19.000 -0.070 0.000 1.287 73 A HN 0.136 8.481 8.150 0.326 0.000 0.402 74 L N 0.690 122.071 121.223 0.265 0.000 2.387 74 L HA 1.154 5.921 4.340 0.383 -0.197 0.266 74 L C -1.093 175.917 176.870 0.233 0.000 1.059 74 L CA -2.038 53.000 54.840 0.330 0.000 0.801 74 L CB 2.938 45.258 42.059 0.434 0.000 1.223 74 L HN -0.364 7.876 8.230 0.209 0.115 0.456 75 V N 0.955 121.097 119.914 0.380 0.000 2.752 75 V HA 0.194 4.623 4.120 0.242 -0.164 0.302 75 V C -2.208 174.202 176.094 0.527 0.000 1.133 75 V CA -0.319 62.196 62.300 0.358 0.000 0.919 75 V CB 3.842 35.827 31.823 0.271 0.000 1.026 75 V HN 0.438 8.828 8.190 0.473 0.084 0.429 76 Y N 8.198 128.652 120.300 0.257 0.000 2.425 76 Y HA 0.270 5.203 4.550 0.404 -0.141 0.347 76 Y C -1.032 175.083 175.900 0.358 0.000 0.976 76 Y CA -1.288 56.996 58.100 0.305 0.000 1.190 76 Y CB 0.763 39.309 38.460 0.142 0.000 1.136 76 Y HN 0.824 9.195 8.280 0.363 0.126 0.517 77 H N 9.484 128.684 119.070 0.217 0.000 2.836 77 H HA -0.079 4.962 4.556 0.611 -0.118 0.368 77 H C 0.286 175.590 175.328 -0.040 0.000 1.164 77 H CA 2.769 59.003 56.048 0.311 0.000 1.425 77 H CB 1.974 32.001 29.762 0.442 0.000 1.414 77 H HN 0.588 9.070 8.280 0.495 0.095 0.614 78 K N 2.777 123.244 120.400 0.112 0.000 2.344 78 K HA 0.159 4.499 4.320 0.034 0.000 0.200 78 K C 0.435 177.037 176.600 0.003 0.000 1.132 78 K CA 0.919 57.181 56.287 -0.041 0.000 0.935 78 K CB 1.170 33.533 32.500 -0.228 0.000 1.089 78 K HN 0.258 8.527 8.250 0.033 0.000 0.496 79 H N -0.955 118.350 119.070 0.392 0.000 2.546 79 H HA 0.003 4.665 4.556 0.176 0.000 0.277 79 H C 0.828 176.259 175.328 0.172 0.000 1.004 79 H CA 1.957 58.170 56.048 0.274 0.000 1.231 79 H CB 0.138 30.070 29.762 0.283 0.000 1.382 79 H HN -0.451 7.924 8.280 0.158 0.000 0.580 80 L N -3.320 118.070 121.223 0.278 0.000 2.685 80 L HA 0.084 4.434 4.340 0.016 0.000 0.235 80 L C -0.610 176.272 176.870 0.020 0.000 1.070 80 L CA 0.131 54.990 54.840 0.032 0.000 0.888 80 L CB 1.396 43.330 42.059 -0.207 0.000 1.203 80 L HN -0.569 7.998 8.230 0.520 -0.025 0.499 81 K N -6.547 113.859 120.400 0.010 0.000 3.167 81 K HA -0.433 3.865 4.320 -0.228 -0.115 0.272 81 K C -1.144 175.308 176.600 -0.248 0.000 1.137 81 K CA 1.136 57.351 56.287 -0.120 0.000 0.800 81 K CB -2.869 29.648 32.500 0.028 0.000 1.253 81 K HN 0.135 8.261 8.250 0.096 0.182 0.497 82 R N -6.708 113.625 120.500 -0.279 0.000 3.150 82 R HA 0.223 4.476 4.340 -0.144 0.000 0.236 82 R C -2.168 174.047 176.300 -0.143 0.000 1.469 82 R CA -2.292 53.698 56.100 -0.184 0.000 1.045 82 R CB 2.919 33.150 30.300 -0.115 0.000 1.481 82 R HN -0.566 7.621 8.270 -0.129 0.006 0.506 83 V N -2.476 117.455 119.914 0.029 0.000 3.103 83 V HA 0.429 4.910 4.120 0.392 -0.126 0.318 83 V C -1.432 174.753 176.094 0.151 0.000 1.114 83 V CA -1.380 61.064 62.300 0.239 0.000 1.020 83 V CB 3.269 35.246 31.823 0.256 0.000 1.085 83 V HN -0.409 7.747 8.190 -0.058 0.000 0.446 84 F N -0.633 119.492 119.950 0.292 0.000 2.631 84 F HA 0.305 5.131 4.527 0.179 -0.192 0.308 84 F C -1.949 174.018 175.800 0.280 0.000 1.097 84 F CA -0.944 57.227 58.000 0.284 0.000 0.952 84 F CB 5.354 44.632 39.000 0.464 0.000 1.307 84 F HN 0.309 8.878 8.300 0.568 0.072 0.450 85 L N 2.668 124.110 121.223 0.366 0.000 2.345 85 L HA 0.519 5.188 4.340 0.320 -0.137 0.274 85 L C -1.408 175.605 176.870 0.238 0.000 0.999 85 L CA -1.347 53.649 54.840 0.261 0.000 0.849 85 L CB 2.076 44.205 42.059 0.117 0.000 1.220 85 L HN 0.139 8.443 8.230 0.296 0.103 0.422 86 I N 6.679 127.427 120.570 0.297 0.000 2.291 86 I HA 0.122 4.432 4.170 0.234 0.000 0.292 86 I C -1.535 174.677 176.117 0.158 0.000 1.064 86 I CA -0.805 60.655 61.300 0.267 0.000 1.269 86 I CB -0.040 38.195 38.000 0.392 0.000 1.418 86 I HN 1.007 9.423 8.210 0.344 0.000 0.485 87 D N 8.347 128.780 120.400 0.056 0.000 2.367 87 D HA -0.151 4.480 4.640 -0.015 0.000 0.255 87 D C -0.684 175.589 176.300 -0.045 0.000 1.300 87 D CA -0.236 53.755 54.000 -0.016 0.000 0.959 87 D CB -0.274 40.489 40.800 -0.062 0.000 1.064 87 D HN 0.358 8.758 8.370 0.050 0.000 0.509 88 L N 5.183 126.409 121.223 0.006 0.000 2.451 88 L HA -0.109 4.123 4.340 -0.180 0.000 0.272 88 L C -1.155 175.625 176.870 -0.151 0.000 1.258 88 L CA -0.250 54.550 54.840 -0.067 0.000 1.132 88 L CB -1.903 40.204 42.059 0.079 0.000 1.361 88 L HN -0.319 7.970 8.230 0.099 0.000 0.438 89 N N -3.389 115.153 118.700 -0.263 0.000 2.702 89 N HA -0.495 4.136 4.740 -0.182 0.000 0.261 89 N C -0.818 174.587 175.510 -0.175 0.000 0.965 89 N CA 0.567 53.496 53.050 -0.201 0.000 0.795 89 N CB -2.121 36.263 38.487 -0.172 0.000 0.909 89 N HN -0.004 8.130 8.380 -0.386 0.014 0.546 90 S N -1.359 114.214 115.700 -0.212 0.000 2.558 90 S HA -0.194 4.011 4.470 -0.443 0.000 0.293 90 S C 1.481 175.891 174.600 -0.316 0.000 1.292 90 S CA 1.183 59.147 58.200 -0.394 0.000 1.063 90 S CB 0.915 63.782 63.200 -0.556 0.000 0.831 90 S HN -0.207 8.418 8.310 -0.174 -0.419 0.499 91 T N 8.372 122.690 114.554 -0.392 0.000 2.653 91 T HA -0.337 3.833 4.350 -0.300 0.000 0.267 91 T C 0.768 175.191 174.700 -0.462 0.000 1.037 91 T CA 2.905 64.737 62.100 -0.447 0.000 1.159 91 T CB 0.304 68.814 68.868 -0.596 0.000 0.859 91 T HN 0.621 8.605 8.240 -0.426 0.000 0.449 92 H N -1.656 117.365 119.070 -0.081 0.000 2.320 92 H HA 0.177 4.726 4.556 -0.010 0.000 0.318 92 H C 0.130 175.464 175.328 0.010 0.000 1.098 92 H CA 0.436 56.475 56.048 -0.014 0.000 1.569 92 H CB 2.408 32.180 29.762 0.016 0.000 1.506 92 H HN -0.556 7.582 8.280 -0.244 -0.005 0.632 93 G N -1.697 107.226 108.800 0.205 0.000 2.328 93 G HA2 -0.019 4.125 3.960 0.063 0.000 0.299 93 G HA3 -0.019 4.070 3.960 0.215 0.000 0.299 93 G C -2.468 172.577 174.900 0.243 0.000 1.435 93 G CA -0.092 45.110 45.100 0.171 0.000 0.865 93 G HN -0.464 8.005 8.290 0.298 0.000 0.601 94 T N 1.190 115.829 114.554 0.142 0.000 2.885 94 T HA 0.460 4.837 4.350 0.045 0.000 0.285 94 T C -1.651 173.143 174.700 0.157 0.000 1.019 94 T CA -0.554 61.558 62.100 0.021 0.000 1.010 94 T CB 2.289 70.961 68.868 -0.327 0.000 1.022 94 T HN 0.026 8.341 8.240 0.058 -0.040 0.466 95 F N 1.805 121.665 119.950 -0.150 0.000 2.650 95 F HA 0.536 5.081 4.527 -0.101 -0.078 0.320 95 F C -0.756 174.982 175.800 -0.103 0.000 1.091 95 F CA -1.182 56.755 58.000 -0.105 0.000 0.962 95 F CB 4.967 43.925 39.000 -0.071 0.000 1.363 95 F HN 0.216 8.507 8.300 0.148 0.097 0.482 96 L N 0.590 121.833 121.223 0.034 0.000 2.935 96 L HA 0.451 4.826 4.340 0.017 -0.025 0.243 96 L C -0.266 176.613 176.870 0.015 0.000 1.313 96 L CA -2.233 52.599 54.840 -0.012 0.000 0.969 96 L CB 0.112 42.112 42.059 -0.098 0.000 1.320 96 L HN 0.684 8.778 8.230 -0.026 0.121 0.511 97 G N 2.035 110.890 108.800 0.093 0.000 4.365 97 G HA2 -0.409 3.604 3.960 0.089 0.000 0.214 97 G HA3 -0.409 3.622 3.960 0.102 -0.010 0.214 97 G C -0.100 174.917 174.900 0.194 0.000 1.450 97 G CA 0.465 45.632 45.100 0.111 0.000 0.937 97 G HN 0.314 8.632 8.290 0.124 0.047 0.625 98 H N -0.783 118.368 119.070 0.134 0.000 3.182 98 H HA 0.137 4.806 4.556 0.187 0.000 0.254 98 H C -1.424 174.021 175.328 0.194 0.000 1.197 98 H CA -0.917 55.226 56.048 0.159 0.000 1.061 98 H CB 0.969 30.777 29.762 0.077 0.000 1.722 98 H HN -0.354 7.856 8.280 -0.035 0.049 0.662 99 I N 0.427 120.912 120.570 -0.142 0.000 2.646 99 I HA 0.312 4.319 4.170 -0.271 0.000 0.299 99 I C -1.431 174.281 176.117 -0.675 0.000 1.036 99 I CA -2.107 58.994 61.300 -0.332 0.000 1.074 99 I CB 4.151 41.901 38.000 -0.418 0.000 1.258 99 I HN -0.492 7.692 8.210 -0.045 0.000 0.430 100 R N 4.507 124.401 120.500 -1.009 0.000 2.474 100 R HA 0.319 2.779 4.340 -3.133 0.000 0.295 100 R C -1.057 174.810 176.300 -0.722 0.000 0.980 100 R CA -0.921 54.163 56.100 -1.692 0.000 0.934 100 R CB 1.256 30.780 30.300 -1.292 0.000 1.101 100 R HN 0.197 8.111 8.270 -0.594 0.000 0.469 101 L N 1.526 122.414 121.223 -0.558 0.000 2.334 101 L HA 0.341 4.547 4.340 -0.224 0.000 0.273 101 L C -0.345 176.429 176.870 -0.160 0.000 1.013 101 L CA -1.605 53.080 54.840 -0.258 0.000 0.816 101 L CB 1.802 43.756 42.059 -0.176 0.000 1.278 101 L HN 0.718 8.569 8.230 -0.632 0.000 0.431 102 E N 0.591 120.741 120.200 -0.083 0.000 2.366 102 E HA 0.159 4.484 4.350 -0.043 0.000 0.266 102 E C -1.124 175.473 176.600 -0.005 0.000 1.051 102 E CA -2.338 54.045 56.400 -0.030 0.000 0.884 102 E CB -0.246 29.456 29.700 0.004 0.000 1.006 102 E HN 0.283 8.603 8.360 -0.067 0.000 0.417 103 P HA 0.138 4.903 4.420 -0.085 -0.396 0.225 103 P C -1.467 175.779 177.300 -0.090 0.000 1.768 103 P CA 0.323 63.385 63.100 -0.062 0.000 0.943 103 P CB -1.197 30.463 31.700 -0.066 0.000 1.936 104 H N -3.386 115.703 119.070 0.031 0.000 1.796 104 H HA -0.049 4.543 4.556 0.061 0.000 0.115 104 H C -1.100 174.266 175.328 0.064 0.000 0.989 104 H CA 1.077 57.153 56.048 0.045 0.000 0.413 104 H CB 1.179 30.954 29.762 0.021 0.000 0.314 104 H HN 0.338 8.578 8.280 0.068 0.081 0.208 105 K N 2.453 122.955 120.400 0.170 0.000 2.379 105 K HA 0.286 4.679 4.320 0.121 0.000 0.284 105 K C -1.970 174.709 176.600 0.132 0.000 1.044 105 K CA -1.636 54.720 56.287 0.116 0.000 0.974 105 K CB 0.050 32.584 32.500 0.057 0.000 0.962 105 K HN -0.044 8.292 8.250 0.145 0.000 0.474 106 P HA -0.042 4.704 4.420 0.303 -0.144 0.274 106 P C -1.239 176.252 177.300 0.318 0.000 1.237 106 P CA -0.921 62.357 63.100 0.297 0.000 0.793 106 P CB 0.694 32.600 31.700 0.344 0.000 0.977 107 Q N 0.997 121.029 119.800 0.387 0.000 2.294 107 Q HA 0.222 4.646 4.340 0.140 0.000 0.264 107 Q C -0.909 174.941 176.000 -0.250 0.000 0.992 107 Q CA -1.920 53.952 55.803 0.115 0.000 0.747 107 Q CB 1.978 30.701 28.738 -0.025 0.000 1.262 107 Q HN -0.205 8.396 8.270 0.427 -0.075 0.452 108 Q N 5.740 124.914 119.800 -1.043 0.000 2.498 108 Q HA -0.054 2.509 4.340 -3.277 -0.189 0.299 108 Q C -1.010 174.597 176.000 -0.655 0.000 1.178 108 Q CA 1.560 56.295 55.803 -1.779 0.000 0.997 108 Q CB 0.624 28.563 28.738 -1.332 0.000 1.306 108 Q HN 0.370 8.258 8.270 -0.636 0.000 0.468 109 I N -0.681 119.608 120.570 -0.469 0.000 2.503 109 I HA 0.397 4.469 4.170 -0.164 0.000 0.282 109 I C -2.595 173.448 176.117 -0.123 0.000 1.059 109 I CA -3.428 57.762 61.300 -0.183 0.000 1.081 109 I CB 0.430 38.402 38.000 -0.046 0.000 1.210 109 I HN 0.525 8.360 8.210 -0.536 0.053 0.450 110 P HA 0.207 4.588 4.420 -0.065 0.000 0.274 110 P C -0.955 176.336 177.300 -0.016 0.000 1.246 110 P CA -1.377 61.687 63.100 -0.059 0.000 0.795 110 P CB 0.432 32.098 31.700 -0.057 0.000 1.006 111 I N -1.357 119.213 120.570 -0.000 0.000 2.779 111 I HA -0.322 4.006 4.170 0.017 -0.148 0.285 111 I C 0.758 176.882 176.117 0.013 0.000 1.134 111 I CA -0.455 60.854 61.300 0.015 0.000 1.398 111 I CB -0.425 37.592 38.000 0.028 0.000 1.404 111 I HN -0.122 8.086 8.210 -0.003 0.000 0.587 112 D N -0.160 120.247 120.400 0.012 0.000 3.018 112 D HA -0.439 4.210 4.640 0.014 0.000 0.224 112 D C -1.011 175.302 176.300 0.023 0.000 1.185 112 D CA 2.037 56.047 54.000 0.018 0.000 0.858 112 D CB -0.764 40.049 40.800 0.023 0.000 1.112 112 D HN 0.362 8.734 8.370 0.003 0.000 0.415 113 S N -3.393 112.320 115.700 0.021 0.000 2.625 113 S HA -0.094 4.390 4.470 0.025 0.000 0.262 113 S C -1.128 173.499 174.600 0.045 0.000 1.223 113 S CA 1.668 59.883 58.200 0.025 0.000 0.993 113 S CB 1.112 64.318 63.200 0.009 0.000 1.051 113 S HN -0.654 7.618 8.310 0.016 0.048 0.562 114 T N 1.366 115.951 114.554 0.051 0.000 3.172 114 T HA 0.193 4.779 4.350 0.087 -0.184 0.320 114 T C -2.198 172.542 174.700 0.067 0.000 1.085 114 T CA -0.044 62.097 62.100 0.068 0.000 1.052 114 T CB 2.806 71.711 68.868 0.062 0.000 1.107 114 T HN 0.129 8.392 8.240 0.038 0.000 0.458 115 V N 3.777 123.741 119.914 0.083 0.000 2.823 115 V HA 0.441 4.648 4.120 0.063 -0.049 0.312 115 V C -2.829 173.250 176.094 -0.024 0.000 1.072 115 V CA -3.246 59.093 62.300 0.065 0.000 0.937 115 V CB 3.313 35.206 31.823 0.118 0.000 1.013 115 V HN 0.021 8.282 8.190 0.118 0.000 0.430 116 S N 4.673 120.378 115.700 0.008 0.000 2.756 116 S HA 0.374 4.821 4.470 -0.225 -0.112 0.303 116 S C -0.480 174.144 174.600 0.041 0.000 1.135 116 S CA -1.203 56.958 58.200 -0.064 0.000 1.066 116 S CB 1.725 64.881 63.200 -0.073 0.000 1.008 116 S HN -0.233 8.007 8.310 0.086 0.122 0.482 117 F N 5.328 125.049 119.950 -0.381 0.000 2.313 117 F HA -0.052 4.444 4.527 -0.051 0.000 0.288 117 F C 1.374 177.129 175.800 -0.075 0.000 1.274 117 F CA 1.156 59.017 58.000 -0.231 0.000 1.241 117 F CB 0.613 39.270 39.000 -0.572 0.000 1.409 117 F HN -0.409 7.879 8.300 -0.021 0.000 0.511 118 G N -0.906 108.112 108.800 0.364 0.000 2.844 118 G HA2 -0.351 3.740 3.960 0.153 0.000 0.211 118 G HA3 -0.351 3.940 3.960 0.552 0.000 0.211 118 G C -0.492 174.316 174.900 -0.153 0.000 1.368 118 G CA 1.573 46.819 45.100 0.243 0.000 0.815 118 G HN 0.495 9.189 8.290 0.673 0.000 0.649 119 A N 1.587 124.248 122.820 -0.266 0.000 1.825 119 A HA -0.039 3.932 4.320 -0.582 0.000 0.214 119 A C 0.980 178.386 177.584 -0.297 0.000 1.206 119 A CA 1.169 52.903 52.037 -0.505 0.000 0.609 119 A CB 0.154 18.711 19.000 -0.738 0.000 0.851 119 A HN -0.074 8.114 8.150 0.063 0.000 0.445 120 S N -0.051 115.533 115.700 -0.194 0.000 3.452 120 S HA -0.322 4.242 4.470 0.157 0.000 0.410 120 S C 0.189 174.722 174.600 -0.112 0.000 1.076 120 S CA 0.752 58.925 58.200 -0.046 0.000 1.538 120 S CB -0.507 62.620 63.200 -0.121 0.000 1.006 120 S HN -0.404 7.795 8.310 -0.185 0.000 0.576 121 T N -2.433 112.087 114.554 -0.057 0.000 3.163 121 T HA -0.256 4.025 4.350 -0.114 0.000 0.260 121 T C 0.092 174.745 174.700 -0.077 0.000 1.156 121 T CA 0.631 62.683 62.100 -0.078 0.000 1.072 121 T CB 0.040 68.879 68.868 -0.048 0.000 0.937 121 T HN 0.331 8.579 8.240 0.014 0.000 0.528 122 R N -1.116 119.337 120.500 -0.078 0.000 3.026 122 R HA -0.156 4.313 4.340 0.008 -0.124 0.284 122 R C -0.212 176.039 176.300 -0.083 0.000 1.013 122 R CA 0.142 56.218 56.100 -0.039 0.000 1.188 122 R CB -0.135 30.202 30.300 0.062 0.000 1.151 122 R HN -0.606 7.543 8.270 -0.067 0.081 0.514 123 A N -1.449 121.388 122.820 0.029 0.000 3.297 123 A HA 0.345 4.842 4.320 -0.021 -0.189 0.304 123 A C -0.844 176.841 177.584 0.167 0.000 0.963 123 A CA -1.302 50.761 52.037 0.043 0.000 0.935 123 A CB 0.865 19.889 19.000 0.040 0.000 1.093 123 A HN 0.278 8.475 8.150 0.102 0.015 0.480 124 Y N 0.249 120.537 120.300 -0.020 0.000 2.787 124 Y HA -0.255 4.485 4.550 -0.033 -0.210 0.400 124 Y C -0.078 175.823 175.900 0.002 0.000 1.388 124 Y CA -1.149 56.934 58.100 -0.028 0.000 1.814 124 Y CB -1.859 36.560 38.460 -0.069 0.000 1.241 124 Y HN -0.694 7.629 8.280 0.071 0.000 0.483 125 T N 6.936 121.574 114.554 0.141 0.000 2.992 125 T HA -0.001 4.642 4.350 0.079 -0.245 0.299 125 T C -0.593 174.122 174.700 0.025 0.000 1.027 125 T CA -0.624 61.520 62.100 0.073 0.000 1.001 125 T CB -0.023 68.876 68.868 0.052 0.000 1.005 125 T HN 0.051 8.366 8.240 0.125 0.000 0.599 126 L N 8.281 129.527 121.223 0.039 0.000 2.565 126 L HA -0.016 4.313 4.340 -0.017 0.000 0.275 126 L C -1.590 175.248 176.870 -0.053 0.000 1.137 126 L CA 0.616 55.459 54.840 0.005 0.000 0.915 126 L CB -0.477 41.618 42.059 0.060 0.000 1.232 126 L HN -0.163 8.108 8.230 0.069 0.000 0.473 127 R N 6.619 127.003 120.500 -0.193 0.000 2.603 127 R HA 0.215 4.509 4.340 -0.076 0.000 0.231 127 R C -1.536 174.672 176.300 -0.153 0.000 1.263 127 R CA -1.413 54.560 56.100 -0.212 0.000 1.102 127 R CB 2.753 32.839 30.300 -0.356 0.000 1.527 127 R HN -0.148 8.136 8.270 -0.314 -0.202 0.554 128 E N -0.445 119.760 120.200 0.009 0.000 2.404 128 E HA 0.081 4.525 4.350 0.156 0.000 0.298 128 E C -1.667 175.060 176.600 0.211 0.000 0.908 128 E CA -0.623 55.856 56.400 0.132 0.000 0.808 128 E CB 1.229 30.991 29.700 0.103 0.000 1.380 128 E HN 0.300 8.702 8.360 0.070 0.000 0.392 129 K N 6.649 127.228 120.400 0.298 0.000 2.272 129 K HA -0.176 4.242 4.320 0.163 0.000 0.259 129 K C -1.238 175.427 176.600 0.108 0.000 1.280 129 K CA 0.542 56.929 56.287 0.167 0.000 1.275 129 K CB -1.065 31.485 32.500 0.084 0.000 0.800 129 K HN 0.313 8.767 8.250 0.425 0.051 0.484 130 P HA -0.044 4.417 4.420 0.068 0.000 0.318 130 P C -0.528 176.800 177.300 0.047 0.000 1.309 130 P CA -0.706 62.435 63.100 0.068 0.000 0.736 130 P CB 0.671 32.409 31.700 0.064 0.000 1.440 131 Q N -0.176 119.647 119.800 0.038 0.000 2.373 131 Q HA -0.032 4.325 4.340 0.028 0.000 0.255 131 Q C 0.445 176.458 176.000 0.022 0.000 0.980 131 Q CA 0.825 56.645 55.803 0.028 0.000 0.882 131 Q CB 0.451 29.204 28.738 0.025 0.000 1.249 131 Q HN 0.101 8.395 8.270 0.039 0.000 0.438 132 T N 0.000 114.563 114.554 0.016 0.000 3.816 132 T HA 0.000 4.356 4.350 0.010 0.000 0.228 132 T CA 0.000 62.106 62.100 0.010 0.000 1.349 132 T CB 0.000 68.871 68.868 0.005 0.000 0.612 132 T HN 0.000 8.249 8.240 0.015 0.000 0.658