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 1x5d_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDVI ELTDDSFDKN VLDSEDVWMV EFYAPWCGHC KNLEPEWAAA DATA SEQUENCE ASEVKEQTKG KVKLAAVDAT VNQVLASRYG IRGFPTIKIF QKGESPVDYD DATA SEQUENCE GGRTRSDIVS RALDLFSDNA PPPELLESGP SSG 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 3.985 3.960 0.041 0.000 0.244 1 G C 0.000 174.916 174.900 0.026 0.000 0.946 1 G CA 0.000 45.123 45.100 0.039 0.000 0.502 2 S N 3.247 118.957 115.700 0.017 0.000 2.399 2 S HA 0.181 4.655 4.470 0.005 0.000 0.301 2 S C -0.617 173.987 174.600 0.006 0.000 1.093 2 S CA -0.129 58.076 58.200 0.007 0.000 1.077 2 S CB -0.045 63.155 63.200 0.001 0.000 0.980 2 S HN 0.065 8.386 8.310 0.018 0.000 0.494 3 S N 3.452 119.154 115.700 0.005 0.000 2.597 3 S HA 0.156 4.627 4.470 0.001 0.000 0.274 3 S C -1.310 173.291 174.600 0.002 0.000 1.132 3 S CA -0.070 58.132 58.200 0.004 0.000 0.835 3 S CB 0.823 64.027 63.200 0.007 0.000 1.092 3 S HN 0.017 8.330 8.310 0.005 0.000 0.457 4 G N 2.138 110.938 108.800 0.000 0.000 2.591 4 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.278 4 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.278 4 G C -0.961 173.937 174.900 -0.004 0.000 1.293 4 G CA -0.087 45.012 45.100 -0.001 0.000 0.930 4 G HN 0.058 8.348 8.290 0.000 0.000 0.562 5 S N 1.250 116.946 115.700 -0.006 0.000 2.409 5 S HA 0.286 4.750 4.470 -0.010 0.000 0.308 5 S C -1.086 173.508 174.600 -0.010 0.000 1.080 5 S CA 0.196 58.391 58.200 -0.009 0.000 1.081 5 S CB -0.214 62.980 63.200 -0.009 0.000 1.009 5 S HN -0.020 8.288 8.310 -0.005 0.000 0.502 6 S N 5.621 121.315 115.700 -0.010 0.000 2.580 6 S HA 0.131 4.593 4.470 -0.012 0.000 0.281 6 S C -0.792 173.801 174.600 -0.012 0.000 1.129 6 S CA 0.421 58.616 58.200 -0.009 0.000 0.862 6 S CB 1.650 64.849 63.200 -0.002 0.000 1.090 6 S HN -0.164 8.139 8.310 -0.011 0.000 0.451 7 G N 1.951 110.742 108.800 -0.015 0.000 2.519 7 G HA2 -0.087 3.850 3.960 -0.038 0.000 0.161 7 G HA3 -0.087 3.921 3.960 -0.042 -0.073 0.161 7 G C -1.362 173.521 174.900 -0.028 0.000 1.671 7 G CA 0.357 45.438 45.100 -0.031 0.000 1.028 7 G HN 0.400 8.685 8.290 -0.009 0.000 0.486 8 D N -0.971 119.401 120.400 -0.046 0.000 2.894 8 D HA 0.140 4.766 4.640 -0.024 0.000 0.273 8 D C -0.842 175.455 176.300 -0.005 0.000 1.328 8 D CA -1.008 52.967 54.000 -0.042 0.000 0.845 8 D CB 0.430 41.178 40.800 -0.086 0.000 1.072 8 D HN -0.385 7.942 8.370 -0.072 0.000 0.484 9 V N 0.910 120.854 119.914 0.050 0.000 2.470 9 V HA -0.173 4.063 4.120 0.193 0.000 0.276 9 V C -0.513 175.657 176.094 0.126 0.000 1.040 9 V CA 0.682 63.067 62.300 0.142 0.000 1.008 9 V CB 0.121 32.053 31.823 0.182 0.000 0.990 9 V HN -0.404 7.732 8.190 0.037 0.076 0.477 10 I N 8.223 128.894 120.570 0.168 0.000 2.331 10 I HA 0.120 4.363 4.170 0.122 0.000 0.292 10 I C -1.486 174.716 176.117 0.142 0.000 0.998 10 I CA -0.806 60.593 61.300 0.165 0.000 1.267 10 I CB 1.553 39.712 38.000 0.264 0.000 1.386 10 I HN -0.261 8.076 8.210 0.212 0.000 0.476 11 E N 8.360 128.614 120.200 0.090 0.000 2.167 11 E HA 0.408 4.975 4.350 0.048 -0.188 0.284 11 E C -1.013 175.600 176.600 0.022 0.000 1.016 11 E CA -0.774 55.656 56.400 0.051 0.000 0.817 11 E CB 0.992 30.716 29.700 0.040 0.000 1.080 11 E HN 0.279 8.688 8.360 0.082 0.000 0.397 12 L N 7.549 128.771 121.223 -0.002 0.000 2.333 12 L HA 0.425 4.747 4.340 -0.029 0.000 0.269 12 L C -0.388 176.482 176.870 -0.001 0.000 1.010 12 L CA -1.426 53.405 54.840 -0.016 0.000 0.818 12 L CB 2.568 44.604 42.059 -0.037 0.000 1.306 12 L HN -0.368 7.855 8.230 -0.012 0.000 0.430 13 T N -2.533 112.029 114.554 0.013 0.000 2.893 13 T HA 0.209 4.553 4.350 -0.011 0.000 0.279 13 T C 0.367 175.089 174.700 0.036 0.000 0.991 13 T CA -2.330 59.775 62.100 0.009 0.000 0.950 13 T CB 2.387 71.254 68.868 -0.002 0.000 1.223 13 T HN -0.114 8.129 8.240 0.004 0.000 0.585 14 D N -1.848 118.553 120.400 0.001 0.000 2.363 14 D HA -0.125 4.530 4.640 -0.069 -0.056 0.220 14 D C -0.767 175.530 176.300 -0.004 0.000 0.994 14 D CA 1.348 55.332 54.000 -0.026 0.000 0.890 14 D CB -0.837 39.942 40.800 -0.035 0.000 0.906 14 D HN 0.152 8.517 8.370 -0.008 0.000 0.530 15 D N -0.159 120.253 120.400 0.019 0.000 2.856 15 D HA -0.032 4.619 4.640 0.018 0.000 0.283 15 D C 1.759 178.078 176.300 0.031 0.000 1.051 15 D CA 1.735 55.747 54.000 0.020 0.000 0.965 15 D CB 1.859 42.660 40.800 0.002 0.000 1.201 15 D HN -0.733 7.579 8.370 0.017 0.068 0.474 16 S N 1.952 117.659 115.700 0.012 0.000 2.402 16 S HA -0.286 4.157 4.470 -0.045 0.000 0.229 16 S C 1.691 176.255 174.600 -0.059 0.000 1.021 16 S CA 2.886 61.067 58.200 -0.033 0.000 0.974 16 S CB -0.276 62.893 63.200 -0.051 0.000 0.800 16 S HN -0.176 8.140 8.310 0.009 0.000 0.484 17 F N 2.511 122.354 119.950 -0.178 0.000 2.141 17 F HA -0.403 3.935 4.527 -0.315 0.000 0.300 17 F C 0.718 176.347 175.800 -0.286 0.000 1.079 17 F CA 3.284 61.136 58.000 -0.247 0.000 1.264 17 F CB -0.091 38.803 39.000 -0.177 0.000 1.011 17 F HN -0.554 7.810 8.300 0.139 0.019 0.487 18 D N -4.017 116.474 120.400 0.151 0.000 2.249 18 D HA -0.149 4.455 4.640 -0.061 0.000 0.205 18 D C 1.334 177.552 176.300 -0.137 0.000 0.962 18 D CA 2.957 56.973 54.000 0.026 0.000 0.860 18 D CB 0.088 40.968 40.800 0.134 0.000 0.955 18 D HN -0.520 7.974 8.370 0.233 0.015 0.505 19 K N -2.664 117.658 120.400 -0.131 0.000 2.459 19 K HA -0.101 4.157 4.320 -0.104 0.000 0.193 19 K C 0.827 177.292 176.600 -0.225 0.000 1.030 19 K CA 0.984 57.190 56.287 -0.135 0.000 1.026 19 K CB -0.360 32.089 32.500 -0.084 0.000 0.809 19 K HN -0.162 7.908 8.250 -0.088 0.128 0.504 20 N N -2.047 116.411 118.700 -0.403 0.000 2.545 20 N HA 0.079 4.580 4.740 -0.398 0.000 0.190 20 N C 0.829 175.774 175.510 -0.941 0.000 1.043 20 N CA 2.016 54.694 53.050 -0.621 0.000 0.879 20 N CB 2.011 40.022 38.487 -0.793 0.000 1.210 20 N HN 0.035 7.986 8.380 -0.426 0.174 0.437 21 V N 0.028 119.321 119.914 -1.035 0.000 2.278 21 V HA -0.267 3.012 4.120 -1.401 0.000 0.238 21 V C 2.003 177.872 176.094 -0.374 0.000 1.039 21 V CA 2.923 64.643 62.300 -0.966 0.000 1.017 21 V CB -0.025 31.178 31.823 -1.033 0.000 0.657 21 V HN -0.327 7.306 8.190 -0.928 0.000 0.462 22 L N -1.902 119.153 121.223 -0.281 0.000 2.127 22 L HA -0.367 3.952 4.340 -0.035 0.000 0.211 22 L C 1.508 178.338 176.870 -0.067 0.000 1.089 22 L CA 2.974 57.756 54.840 -0.096 0.000 0.757 22 L CB -0.974 41.058 42.059 -0.046 0.000 0.899 22 L HN -0.731 7.278 8.230 -0.369 0.000 0.434 23 D N -4.484 115.847 120.400 -0.114 0.000 2.336 23 D HA -0.009 4.611 4.640 -0.032 0.000 0.229 23 D C -0.452 175.836 176.300 -0.019 0.000 1.061 23 D CA 0.897 54.860 54.000 -0.063 0.000 0.875 23 D CB 0.257 41.008 40.800 -0.082 0.000 0.904 23 D HN -0.620 7.606 8.370 -0.196 0.027 0.525 24 S N -0.538 115.165 115.700 0.005 0.000 2.547 24 S HA 0.116 4.647 4.470 0.101 0.000 0.281 24 S C -1.082 173.605 174.600 0.145 0.000 1.118 24 S CA -0.792 57.479 58.200 0.119 0.000 0.947 24 S CB 1.602 64.981 63.200 0.298 0.000 1.053 24 S HN -0.220 7.841 8.310 -0.040 0.225 0.482 25 E N 3.278 123.555 120.200 0.127 0.000 2.311 25 E HA 0.072 4.487 4.350 0.109 0.000 0.198 25 E C -1.935 174.738 176.600 0.120 0.000 1.115 25 E CA -0.351 56.114 56.400 0.108 0.000 1.140 25 E CB 0.187 29.930 29.700 0.071 0.000 1.204 25 E HN 0.263 8.691 8.360 0.113 0.000 0.446 26 D N -2.049 118.459 120.400 0.180 0.000 2.419 26 D HA 0.251 4.937 4.640 0.077 0.000 0.234 26 D C -0.962 175.429 176.300 0.152 0.000 1.014 26 D CA -0.638 53.429 54.000 0.112 0.000 0.919 26 D CB 3.441 44.251 40.800 0.017 0.000 1.366 26 D HN -0.393 8.025 8.370 0.265 0.111 0.490 27 V N 0.829 120.772 119.914 0.049 0.000 2.521 27 V HA -0.206 4.206 4.120 0.197 -0.174 0.286 27 V C -0.889 175.192 176.094 -0.021 0.000 1.034 27 V CA 0.991 63.344 62.300 0.089 0.000 1.045 27 V CB 0.521 32.384 31.823 0.066 0.000 0.974 27 V HN -0.087 8.113 8.190 0.017 0.000 0.480 28 W N 7.946 129.299 121.300 0.090 0.000 2.362 28 W HA 0.338 5.148 4.660 0.037 -0.128 0.316 28 W C -0.989 175.632 176.519 0.171 0.000 1.024 28 W CA -1.514 55.867 57.345 0.061 0.000 1.270 28 W CB 1.745 31.163 29.460 -0.070 0.000 1.273 28 W HN -0.141 8.299 8.180 0.433 0.000 0.424 29 M N 4.852 124.646 119.600 0.323 0.000 2.319 29 M HA 0.108 4.952 4.480 0.402 -0.122 0.343 29 M C -0.969 175.619 176.300 0.480 0.000 1.364 29 M CA 0.238 55.779 55.300 0.401 0.000 1.292 29 M CB 0.247 33.040 32.600 0.323 0.000 1.432 29 M HN 0.904 9.180 8.290 0.159 0.109 0.448 30 V N 6.233 126.396 119.914 0.415 0.000 2.408 30 V HA -0.068 4.225 4.120 0.104 -0.110 0.267 30 V C -1.912 174.153 176.094 -0.048 0.000 1.047 30 V CA 0.264 62.669 62.300 0.175 0.000 0.937 30 V CB 0.188 32.167 31.823 0.259 0.000 0.999 30 V HN 0.550 9.065 8.190 0.541 0.000 0.472 31 E N 8.436 128.402 120.200 -0.389 0.000 2.165 31 E HA 0.522 4.928 4.350 -0.246 -0.203 0.266 31 E C -1.649 174.642 176.600 -0.514 0.000 0.889 31 E CA -2.675 53.391 56.400 -0.556 0.000 0.756 31 E CB 2.842 31.703 29.700 -1.399 0.000 1.131 31 E HN -0.029 8.121 8.360 -0.350 0.000 0.411 32 F N 6.161 126.012 119.950 -0.164 0.000 2.410 32 F HA 0.763 5.349 4.527 -0.309 -0.244 0.349 32 F C -0.227 175.423 175.800 -0.249 0.000 1.117 32 F CA -1.307 56.554 58.000 -0.231 0.000 1.104 32 F CB 0.710 39.618 39.000 -0.154 0.000 1.122 32 F HN 0.462 8.866 8.300 0.348 0.105 0.483 33 Y N -0.053 120.055 120.300 -0.320 0.000 2.633 33 Y HA 0.587 5.011 4.550 -0.211 0.000 0.339 33 Y C -2.702 172.827 175.900 -0.618 0.000 1.045 33 Y CA -3.246 54.639 58.100 -0.358 0.000 1.098 33 Y CB 3.528 41.823 38.460 -0.276 0.000 1.296 33 Y HN 0.562 8.384 8.280 -0.651 0.067 0.494 34 A N -1.752 120.826 122.820 -0.404 0.000 2.331 34 A HA 0.563 4.225 4.320 -1.097 0.000 0.320 34 A C -1.392 175.849 177.584 -0.572 0.000 1.138 34 A CA -4.062 47.412 52.037 -0.939 0.000 0.790 34 A CB 0.788 18.793 19.000 -1.657 0.000 1.206 34 A HN -0.211 7.887 8.150 -0.086 0.000 0.470 35 P HA -0.018 4.404 4.420 0.004 0.000 0.239 35 P C -1.309 175.935 177.300 -0.093 0.000 1.184 35 P CA 1.117 64.109 63.100 -0.179 0.000 0.760 35 P CB 0.118 31.769 31.700 -0.081 0.000 0.884 36 W N -5.586 115.771 121.300 0.095 0.000 2.407 36 W HA 0.252 4.946 4.660 0.057 0.000 0.370 36 W C -1.770 174.798 176.519 0.080 0.000 0.928 36 W CA -1.777 55.611 57.345 0.073 0.000 2.005 36 W CB -0.023 29.474 29.460 0.062 0.000 1.171 36 W HN -0.439 6.940 8.180 -1.175 0.096 0.572 37 C N 3.356 122.745 119.300 0.148 0.000 2.455 37 C HA 0.286 4.925 4.460 0.299 0.000 0.320 37 C C 0.964 175.994 174.990 0.066 0.000 1.226 37 C CA -0.818 58.309 59.018 0.181 0.000 1.569 37 C CB 2.778 30.604 27.740 0.144 0.000 2.200 37 C HN -0.474 7.652 8.230 -0.069 0.063 0.491 38 G N 3.907 112.709 108.800 0.004 0.000 2.425 38 G HA2 -0.126 3.825 3.960 -0.014 0.000 0.213 38 G HA3 -0.126 3.760 3.960 -0.124 0.000 0.213 38 G C 1.057 175.946 174.900 -0.018 0.000 1.201 38 G CA 1.518 46.586 45.100 -0.055 0.000 0.799 38 G HN 0.689 8.971 8.290 -0.013 0.000 0.534 39 H N 0.635 119.752 119.070 0.078 0.000 2.501 39 H HA -0.298 4.295 4.556 0.061 0.000 0.296 39 H C 1.325 176.688 175.328 0.059 0.000 1.115 39 H CA 2.602 58.693 56.048 0.071 0.000 1.242 39 H CB -0.770 29.044 29.762 0.087 0.000 1.363 39 H HN 0.271 8.311 8.280 -0.400 0.000 0.537 40 C N -3.932 115.457 119.300 0.147 0.000 2.538 40 C HA -0.012 4.496 4.460 0.080 0.000 0.281 40 C C 0.400 175.376 174.990 -0.022 0.000 1.320 40 C CA 2.204 61.261 59.018 0.066 0.000 1.714 40 C CB 0.863 28.645 27.740 0.070 0.000 2.095 40 C HN -0.265 7.984 8.230 0.129 0.059 0.497 41 K N 1.251 121.635 120.400 -0.027 0.000 2.160 41 K HA -0.414 3.837 4.320 -0.115 0.000 0.206 41 K C 1.344 177.925 176.600 -0.031 0.000 1.047 41 K CA 3.166 59.419 56.287 -0.056 0.000 0.930 41 K CB -0.804 31.679 32.500 -0.028 0.000 0.720 41 K HN -0.531 7.648 8.250 -0.001 0.070 0.450 42 N N -2.081 116.625 118.700 0.011 0.000 2.409 42 N HA -0.018 4.733 4.740 0.017 0.000 0.179 42 N C 1.278 176.809 175.510 0.034 0.000 1.032 42 N CA 1.773 54.842 53.050 0.030 0.000 0.898 42 N CB 0.475 39.000 38.487 0.063 0.000 0.971 42 N HN -0.293 8.080 8.380 0.030 0.026 0.441 43 L N 0.034 121.276 121.223 0.032 0.000 2.416 43 L HA 0.213 4.600 4.340 0.079 0.000 0.216 43 L C 0.718 177.605 176.870 0.029 0.000 1.098 43 L CA 1.168 56.041 54.840 0.054 0.000 0.840 43 L CB 0.436 42.535 42.059 0.066 0.000 0.981 43 L HN 0.039 8.104 8.230 0.023 0.179 0.462 44 E N 1.488 121.649 120.200 -0.064 0.000 2.095 44 E HA -0.384 3.841 4.350 -0.208 0.000 0.212 44 E C -0.318 176.275 176.600 -0.012 0.000 1.044 44 E CA 4.728 61.055 56.400 -0.121 0.000 0.857 44 E CB -2.529 27.065 29.700 -0.175 0.000 0.764 44 E HN 0.363 8.575 8.360 -0.082 0.099 0.462 45 P HA -0.095 4.326 4.420 0.001 0.000 0.217 45 P C 1.216 178.535 177.300 0.033 0.000 1.151 45 P CA 2.473 65.578 63.100 0.009 0.000 0.828 45 P CB -0.495 31.204 31.700 -0.002 0.000 0.788 46 E N -1.152 119.081 120.200 0.056 0.000 2.118 46 E HA -0.347 4.020 4.350 0.028 0.000 0.195 46 E C 2.341 178.995 176.600 0.089 0.000 0.992 46 E CA 3.035 59.475 56.400 0.066 0.000 0.804 46 E CB -0.745 29.010 29.700 0.091 0.000 0.741 46 E HN -0.263 8.053 8.360 0.052 0.075 0.458 47 W N 0.298 121.558 121.300 -0.067 0.000 2.443 47 W HA -0.398 4.215 4.660 -0.078 0.000 0.296 47 W C 0.970 177.444 176.519 -0.074 0.000 1.202 47 W CA 3.009 60.309 57.345 -0.075 0.000 1.312 47 W CB 0.467 29.880 29.460 -0.078 0.000 1.120 47 W HN 0.597 8.919 8.180 0.260 0.014 0.536 48 A N -0.853 122.021 122.820 0.090 0.000 1.859 48 A HA -0.498 3.830 4.320 0.014 0.000 0.217 48 A C 1.448 178.973 177.584 -0.097 0.000 1.198 48 A CA 3.216 55.251 52.037 -0.004 0.000 0.629 48 A CB -1.153 17.853 19.000 0.011 0.000 0.830 48 A HN -0.349 7.893 8.150 0.152 0.000 0.446 49 A N -2.847 119.923 122.820 -0.083 0.000 1.865 49 A HA -0.342 3.923 4.320 -0.092 0.000 0.217 49 A C 1.817 179.301 177.584 -0.167 0.000 1.191 49 A CA 2.844 54.819 52.037 -0.103 0.000 0.623 49 A CB -0.676 18.282 19.000 -0.070 0.000 0.826 49 A HN -0.187 7.935 8.150 -0.046 0.000 0.444 50 A N -1.337 121.353 122.820 -0.218 0.000 1.903 50 A HA -0.466 3.715 4.320 -0.231 0.000 0.219 50 A C 1.615 178.970 177.584 -0.381 0.000 1.191 50 A CA 2.928 54.780 52.037 -0.308 0.000 0.638 50 A CB -0.688 18.065 19.000 -0.412 0.000 0.823 50 A HN -0.569 7.474 8.150 -0.179 0.000 0.451 51 A N -2.781 119.756 122.820 -0.472 0.000 1.903 51 A HA -0.488 3.529 4.320 -0.505 0.000 0.219 51 A C 2.213 179.630 177.584 -0.278 0.000 1.191 51 A CA 3.403 55.188 52.037 -0.419 0.000 0.638 51 A CB -1.026 17.767 19.000 -0.343 0.000 0.823 51 A HN 0.353 8.195 8.150 -0.513 0.000 0.451 52 S N -0.973 114.599 115.700 -0.214 0.000 2.355 52 S HA -0.245 4.129 4.470 -0.160 0.000 0.222 52 S C 2.241 176.737 174.600 -0.173 0.000 1.031 52 S CA 3.374 61.474 58.200 -0.167 0.000 0.993 52 S CB -0.428 62.697 63.200 -0.125 0.000 0.859 52 S HN -0.491 7.606 8.310 -0.207 0.089 0.453 53 E N 1.745 121.840 120.200 -0.175 0.000 2.204 53 E HA -0.221 4.043 4.350 -0.143 0.000 0.195 53 E C 2.794 179.276 176.600 -0.197 0.000 0.990 53 E CA 2.670 58.971 56.400 -0.164 0.000 0.821 53 E CB -0.382 29.231 29.700 -0.145 0.000 0.750 53 E HN -0.300 7.953 8.360 -0.177 0.000 0.477 54 V N -0.139 119.634 119.914 -0.236 0.000 2.500 54 V HA -0.290 3.683 4.120 -0.245 0.000 0.243 54 V C 1.454 177.383 176.094 -0.275 0.000 1.039 54 V CA 3.626 65.770 62.300 -0.259 0.000 1.053 54 V CB -0.246 31.401 31.823 -0.292 0.000 0.695 54 V HN 0.406 8.216 8.190 -0.251 0.230 0.463 55 K N 1.170 121.418 120.400 -0.254 0.000 2.097 55 K HA -0.212 3.958 4.320 -0.250 0.000 0.206 55 K C 2.219 178.686 176.600 -0.222 0.000 1.049 55 K CA 3.558 59.703 56.287 -0.236 0.000 0.933 55 K CB 0.057 32.434 32.500 -0.207 0.000 0.717 55 K HN 0.304 8.292 8.250 -0.249 0.112 0.442 56 E N -1.854 118.224 120.200 -0.204 0.000 2.158 56 E HA -0.257 3.998 4.350 -0.158 0.000 0.191 56 E C 2.156 178.618 176.600 -0.229 0.000 0.982 56 E CA 2.749 59.041 56.400 -0.180 0.000 0.823 56 E CB -0.883 28.732 29.700 -0.142 0.000 0.766 56 E HN 0.096 8.324 8.360 -0.198 0.013 0.468 57 Q N -2.322 117.307 119.800 -0.285 0.000 2.187 57 Q HA -0.135 4.031 4.340 -0.290 0.000 0.199 57 Q C 1.878 177.447 176.000 -0.718 0.000 0.957 57 Q CA 2.182 57.764 55.803 -0.368 0.000 0.857 57 Q CB 0.605 29.165 28.738 -0.298 0.000 0.929 57 Q HN -0.562 7.463 8.270 -0.264 0.087 0.453 58 T N -6.098 108.008 114.554 -0.747 0.000 3.086 58 T HA 0.108 2.717 4.350 -2.901 0.000 0.250 58 T C 0.103 174.487 174.700 -0.526 0.000 1.074 58 T CA 0.245 61.638 62.100 -1.178 0.000 0.988 58 T CB 0.552 69.104 68.868 -0.527 0.000 0.988 58 T HN 0.135 7.975 8.240 -0.490 0.106 0.530 59 K N -1.473 118.726 120.400 -0.335 0.000 3.160 59 K HA -0.430 3.813 4.320 -0.135 -0.004 0.280 59 K C -0.228 176.317 176.600 -0.092 0.000 1.154 59 K CA 0.751 56.955 56.287 -0.138 0.000 0.822 59 K CB -2.689 29.797 32.500 -0.024 0.000 1.239 59 K HN -0.376 7.466 8.250 -0.373 0.184 0.489 60 G N -5.136 103.578 108.800 -0.143 0.000 2.234 60 G HA2 -0.474 3.378 3.960 -0.179 0.000 0.235 60 G HA3 -0.474 3.423 3.960 -0.105 0.000 0.235 60 G C -0.185 174.635 174.900 -0.132 0.000 0.997 60 G CA 0.080 45.097 45.100 -0.139 0.000 0.623 60 G HN 0.342 8.391 8.290 -0.201 0.120 0.514 61 K N 0.816 121.194 120.400 -0.036 0.000 2.001 61 K HA -0.277 4.290 4.320 0.015 -0.238 0.214 61 K C 0.952 177.514 176.600 -0.064 0.000 1.050 61 K CA 1.810 58.119 56.287 0.037 0.000 0.934 61 K CB 0.456 33.133 32.500 0.296 0.000 0.718 61 K HN -0.212 7.841 8.250 -0.007 0.193 0.443 62 V N 0.844 120.712 119.914 -0.077 0.000 2.320 62 V HA -0.043 4.149 4.120 -0.136 -0.153 0.265 62 V C -0.555 175.370 176.094 -0.282 0.000 1.048 62 V CA -0.162 62.052 62.300 -0.143 0.000 0.865 62 V CB -0.999 30.783 31.823 -0.068 0.000 1.043 62 V HN -0.490 7.664 8.190 -0.061 0.000 0.474 63 K N 6.798 126.925 120.400 -0.456 0.000 2.095 63 K HA 0.211 4.270 4.320 -0.435 0.000 0.252 63 K C -1.617 174.760 176.600 -0.372 0.000 0.977 63 K CA -1.046 54.899 56.287 -0.570 0.000 0.900 63 K CB 2.183 34.002 32.500 -1.134 0.000 1.060 63 K HN 0.652 8.582 8.250 -0.533 0.000 0.449 64 L N -0.228 120.842 121.223 -0.256 0.000 2.356 64 L HA 0.363 4.892 4.340 0.122 -0.117 0.277 64 L C -1.632 175.393 176.870 0.257 0.000 0.996 64 L CA -0.492 54.334 54.840 -0.023 0.000 0.822 64 L CB 2.485 44.279 42.059 -0.441 0.000 1.256 64 L HN 0.562 8.618 8.230 -0.289 0.000 0.413 65 A N 2.862 125.982 122.820 0.501 0.000 2.485 65 A HA 0.510 5.190 4.320 0.364 -0.141 0.292 65 A C -2.585 175.154 177.584 0.258 0.000 1.147 65 A CA -1.922 50.358 52.037 0.404 0.000 0.750 65 A CB 4.130 23.362 19.000 0.386 0.000 1.331 65 A HN 1.060 9.438 8.150 0.565 0.111 0.419 66 A N -1.668 121.202 122.820 0.083 0.000 2.435 66 A HA 1.083 5.405 4.320 -0.298 -0.181 0.304 66 A C -2.260 175.229 177.584 -0.159 0.000 1.064 66 A CA -1.787 50.187 52.037 -0.106 0.000 0.727 66 A CB 3.473 22.479 19.000 0.009 0.000 1.284 66 A HN 0.682 8.908 8.150 0.126 0.000 0.415 67 V N -0.034 119.655 119.914 -0.375 0.000 3.007 67 V HA 0.285 4.243 4.120 -0.269 0.000 0.311 67 V C -1.968 173.793 176.094 -0.555 0.000 1.120 67 V CA -1.828 60.217 62.300 -0.425 0.000 0.980 67 V CB 4.530 36.005 31.823 -0.579 0.000 1.033 67 V HN 0.800 8.615 8.190 -0.454 0.102 0.429 68 D N 3.207 123.324 120.400 -0.472 0.000 2.467 68 D HA 0.478 4.698 4.640 -0.987 -0.173 0.220 68 D C 0.364 176.452 176.300 -0.354 0.000 1.103 68 D CA -1.086 52.550 54.000 -0.607 0.000 0.886 68 D CB 0.012 40.520 40.800 -0.487 0.000 1.025 68 D HN 0.606 8.789 8.370 -0.312 0.000 0.514 69 A N 4.613 127.178 122.820 -0.426 0.000 2.139 69 A HA -0.213 4.096 4.320 -0.018 0.000 0.221 69 A C 0.410 177.917 177.584 -0.128 0.000 1.159 69 A CA 2.517 54.401 52.037 -0.254 0.000 0.662 69 A CB -0.301 18.331 19.000 -0.613 0.000 0.796 69 A HN 0.295 8.049 8.150 -0.659 0.000 0.463 70 T N -6.099 108.347 114.554 -0.180 0.000 2.985 70 T HA -0.209 4.225 4.350 0.141 0.000 0.266 70 T C 0.873 175.579 174.700 0.009 0.000 1.076 70 T CA 2.601 64.711 62.100 0.017 0.000 1.135 70 T CB 0.047 68.954 68.868 0.066 0.000 0.890 70 T HN -0.308 7.641 8.240 -0.360 0.074 0.480 71 V N -0.149 119.734 119.914 -0.052 0.000 3.379 71 V HA 0.002 4.119 4.120 -0.006 0.000 0.249 71 V C -0.210 175.871 176.094 -0.023 0.000 1.184 71 V CA 1.566 63.848 62.300 -0.031 0.000 1.106 71 V CB 1.133 32.926 31.823 -0.050 0.000 0.826 71 V HN -0.108 7.864 8.190 -0.116 0.149 0.465 72 N N 1.546 120.230 118.700 -0.027 0.000 2.420 72 N HA 0.053 4.786 4.740 -0.011 0.000 0.249 72 N C -0.452 175.065 175.510 0.012 0.000 1.033 72 N CA 0.658 53.708 53.050 -0.001 0.000 0.944 72 N CB 0.472 38.981 38.487 0.037 0.000 1.113 72 N HN 0.034 8.276 8.380 -0.053 0.106 0.502 73 Q N 3.213 123.012 119.800 -0.002 0.000 2.442 73 Q HA 0.075 4.422 4.340 0.011 0.000 0.228 73 Q C 1.295 177.280 176.000 -0.026 0.000 0.902 73 Q CA 2.148 57.950 55.803 -0.002 0.000 0.933 73 Q CB 0.983 29.721 28.738 0.001 0.000 1.071 73 Q HN 0.271 8.535 8.270 -0.010 0.000 0.562 74 V N 0.606 120.496 119.914 -0.040 0.000 2.282 74 V HA -0.402 3.681 4.120 -0.061 0.000 0.249 74 V C 2.277 178.312 176.094 -0.097 0.000 1.057 74 V CA 3.716 65.976 62.300 -0.066 0.000 1.032 74 V CB -0.946 30.837 31.823 -0.067 0.000 0.645 74 V HN 0.169 8.340 8.190 -0.032 0.000 0.447 75 L N -2.236 118.929 121.223 -0.097 0.000 2.034 75 L HA -0.308 3.957 4.340 -0.125 0.000 0.203 75 L C 1.617 178.499 176.870 0.020 0.000 1.074 75 L CA 3.091 57.888 54.840 -0.071 0.000 0.748 75 L CB -1.161 40.809 42.059 -0.148 0.000 0.905 75 L HN -0.356 7.825 8.230 -0.082 0.000 0.439 76 A N -1.725 121.075 122.820 -0.032 0.000 1.940 76 A HA -0.422 3.719 4.320 -0.299 0.000 0.221 76 A C 2.678 180.239 177.584 -0.039 0.000 1.190 76 A CA 3.062 55.036 52.037 -0.105 0.000 0.647 76 A CB -1.077 17.899 19.000 -0.040 0.000 0.821 76 A HN -0.092 8.059 8.150 0.001 0.000 0.457 77 S N -2.670 113.005 115.700 -0.041 0.000 2.377 77 S HA -0.188 4.263 4.470 -0.032 0.000 0.223 77 S C 1.379 175.918 174.600 -0.102 0.000 1.030 77 S CA 2.209 60.378 58.200 -0.052 0.000 0.970 77 S CB 0.037 63.208 63.200 -0.050 0.000 0.830 77 S HN -0.055 8.115 8.310 -0.042 0.114 0.473 78 R N 0.162 120.548 120.500 -0.190 0.000 2.112 78 R HA -0.313 3.845 4.340 -0.303 0.000 0.242 78 R C 1.998 178.022 176.300 -0.459 0.000 1.137 78 R CA 2.689 58.540 56.100 -0.415 0.000 0.944 78 R CB 0.238 30.105 30.300 -0.722 0.000 0.857 78 R HN -0.674 7.420 8.270 -0.156 0.083 0.435 79 Y N -6.974 113.307 120.300 -0.031 0.000 2.498 79 Y HA 0.092 4.644 4.550 0.004 0.000 0.259 79 Y C -0.040 175.828 175.900 -0.053 0.000 1.086 79 Y CA -0.470 57.619 58.100 -0.019 0.000 1.287 79 Y CB 1.124 39.590 38.460 0.011 0.000 1.146 79 Y HN -0.671 7.594 8.280 -0.026 0.000 0.523 80 G N 0.219 109.060 108.800 0.067 0.000 2.898 80 G HA2 -0.306 3.687 3.960 -0.008 0.000 0.267 80 G HA3 -0.306 3.659 3.960 0.009 0.000 0.267 80 G C -0.693 174.195 174.900 -0.021 0.000 1.061 80 G CA -0.292 44.813 45.100 0.009 0.000 1.230 80 G HN -0.053 8.101 8.290 0.057 0.170 0.569 81 I N 2.124 122.661 120.570 -0.055 0.000 2.307 81 I HA 0.091 4.215 4.170 -0.077 0.000 0.287 81 I C -0.965 175.173 176.117 0.035 0.000 1.054 81 I CA -1.786 59.481 61.300 -0.054 0.000 1.218 81 I CB -1.439 36.408 38.000 -0.254 0.000 1.398 81 I HN 0.387 8.443 8.210 -0.050 0.124 0.475 82 R N 4.704 125.088 120.500 -0.194 0.000 2.453 82 R HA 0.209 4.356 4.340 -0.322 0.000 0.233 82 R C 0.212 176.025 176.300 -0.811 0.000 0.895 82 R CA -0.142 55.723 56.100 -0.391 0.000 1.028 82 R CB 1.857 32.056 30.300 -0.169 0.000 1.255 82 R HN 0.064 8.230 8.270 -0.173 0.000 0.571 83 G N 0.911 109.354 108.800 -0.595 0.000 2.716 83 G HA2 0.181 3.853 3.960 -0.480 0.000 0.333 83 G HA3 0.181 4.004 3.960 -0.228 0.000 0.333 83 G C -2.014 172.693 174.900 -0.323 0.000 1.168 83 G CA -0.452 44.377 45.100 -0.452 0.000 1.064 83 G HN -0.081 7.991 8.290 -0.363 0.000 0.479 84 F N 2.203 122.203 119.950 0.084 0.000 2.399 84 F HA 0.256 4.908 4.527 0.067 -0.085 0.328 84 F C -0.170 175.686 175.800 0.094 0.000 1.084 84 F CA -4.829 53.213 58.000 0.070 0.000 1.053 84 F CB -0.013 39.002 39.000 0.025 0.000 1.209 84 F HN -0.523 7.258 8.300 -0.866 0.000 0.502 85 P HA 0.349 5.175 4.420 0.327 -0.210 0.272 85 P C -1.081 176.362 177.300 0.238 0.000 1.230 85 P CA -0.561 62.693 63.100 0.256 0.000 0.788 85 P CB 1.197 32.974 31.700 0.129 0.000 0.949 86 T N 2.673 117.390 114.554 0.271 0.000 2.963 86 T HA 0.281 4.750 4.350 0.199 0.000 0.328 86 T C -1.344 173.511 174.700 0.259 0.000 1.048 86 T CA -0.284 61.973 62.100 0.262 0.000 1.033 86 T CB 1.729 70.766 68.868 0.282 0.000 1.010 86 T HN 0.283 8.688 8.240 0.275 0.000 0.469 87 I N 8.449 129.131 120.570 0.185 0.000 2.325 87 I HA 0.069 4.394 4.170 0.047 -0.127 0.291 87 I C -1.618 174.641 176.117 0.238 0.000 1.019 87 I CA 0.095 61.484 61.300 0.148 0.000 1.302 87 I CB 0.404 38.455 38.000 0.084 0.000 1.401 87 I HN 0.785 9.119 8.210 0.208 0.000 0.485 88 K N 6.468 127.021 120.400 0.254 0.000 2.427 88 K HA 0.562 5.040 4.320 0.090 -0.104 0.252 88 K C -1.714 174.980 176.600 0.158 0.000 0.931 88 K CA -2.119 54.260 56.287 0.153 0.000 0.793 88 K CB 3.790 36.363 32.500 0.121 0.000 1.211 88 K HN 0.690 9.105 8.250 0.276 0.000 0.426 89 I N 1.185 121.730 120.570 -0.041 0.000 2.460 89 I HA 0.157 4.489 4.170 0.270 0.000 0.298 89 I C -1.098 174.878 176.117 -0.234 0.000 0.989 89 I CA -1.085 60.244 61.300 0.049 0.000 1.173 89 I CB 2.110 40.168 38.000 0.097 0.000 1.338 89 I HN 0.137 8.283 8.210 -0.106 0.000 0.456 90 F N 4.335 124.382 119.950 0.162 0.000 2.539 90 F HA 0.333 4.951 4.527 0.151 0.000 0.318 90 F C -1.515 174.372 175.800 0.146 0.000 1.135 90 F CA -0.816 57.278 58.000 0.158 0.000 0.915 90 F CB 3.093 42.193 39.000 0.167 0.000 1.176 90 F HN -0.243 8.335 8.300 0.463 0.000 0.440 91 Q N 2.785 122.736 119.800 0.253 0.000 2.339 91 Q HA 0.334 4.792 4.340 0.197 0.000 0.268 91 Q C -1.201 174.900 176.000 0.169 0.000 1.027 91 Q CA -1.805 54.108 55.803 0.184 0.000 0.759 91 Q CB 2.573 31.382 28.738 0.118 0.000 1.244 91 Q HN 0.709 9.107 8.270 0.213 0.000 0.464 92 K N 6.766 127.264 120.400 0.162 0.000 2.405 92 K HA -0.317 4.087 4.320 0.140 0.000 0.276 92 K C 0.421 177.080 176.600 0.098 0.000 1.099 92 K CA 2.088 58.452 56.287 0.128 0.000 1.120 92 K CB -0.394 32.172 32.500 0.109 0.000 0.877 92 K HN 0.747 9.103 8.250 0.176 0.000 0.472 93 G N 4.398 113.255 108.800 0.095 0.000 2.697 93 G HA2 -0.271 3.728 3.960 0.065 0.000 0.200 93 G HA3 -0.271 3.727 3.960 0.063 0.000 0.200 93 G C -0.872 174.072 174.900 0.073 0.000 1.106 93 G CA -0.414 44.730 45.100 0.073 0.000 0.748 93 G HN 0.261 8.618 8.290 0.110 0.000 0.503 94 E N 1.077 121.326 120.200 0.081 0.000 2.263 94 E HA 0.364 4.753 4.350 0.065 0.000 0.264 94 E C -1.232 175.423 176.600 0.091 0.000 0.923 94 E CA -1.919 54.524 56.400 0.073 0.000 0.802 94 E CB 2.707 32.440 29.700 0.056 0.000 1.228 94 E HN -0.309 8.105 8.360 0.090 0.000 0.417 95 S N 1.210 116.956 115.700 0.078 0.000 2.568 95 S HA 0.015 4.560 4.470 0.124 0.000 0.282 95 S C -1.472 173.156 174.600 0.047 0.000 1.338 95 S CA -0.652 57.599 58.200 0.085 0.000 1.045 95 S CB -0.099 63.142 63.200 0.068 0.000 0.873 95 S HN -0.153 8.195 8.310 0.064 0.000 0.516 96 P HA 0.058 4.427 4.420 -0.165 -0.048 0.272 96 P C -1.848 175.354 177.300 -0.163 0.000 1.230 96 P CA -0.357 62.622 63.100 -0.202 0.000 0.788 96 P CB 0.753 32.067 31.700 -0.643 0.000 0.949 97 V N -4.162 115.645 119.914 -0.178 0.000 2.994 97 V HA 0.374 4.461 4.120 -0.056 0.000 0.318 97 V C -1.673 174.373 176.094 -0.079 0.000 1.085 97 V CA -2.333 59.919 62.300 -0.080 0.000 0.998 97 V CB 2.615 34.428 31.823 -0.015 0.000 1.063 97 V HN -0.188 7.867 8.190 -0.223 0.000 0.447 98 D N 0.458 120.848 120.400 -0.017 0.000 2.392 98 D HA 0.128 4.783 4.640 0.024 0.000 0.228 98 D C -1.429 174.920 176.300 0.083 0.000 1.074 98 D CA -0.930 53.085 54.000 0.026 0.000 0.838 98 D CB 0.925 41.734 40.800 0.014 0.000 1.067 98 D HN -0.065 8.298 8.370 -0.012 0.000 0.511 99 Y N 7.933 128.252 120.300 0.032 0.000 2.436 99 Y HA -0.156 4.423 4.550 0.048 0.000 0.336 99 Y C -2.009 173.926 175.900 0.059 0.000 1.049 99 Y CA 0.786 58.923 58.100 0.060 0.000 1.294 99 Y CB 1.096 39.622 38.460 0.111 0.000 1.179 99 Y HN -0.168 8.269 8.280 0.262 0.000 0.520 100 D N 5.600 125.824 120.400 -0.294 0.000 2.479 100 D HA 0.135 4.797 4.640 0.035 0.000 0.246 100 D C -1.201 174.930 176.300 -0.282 0.000 1.336 100 D CA -0.491 53.421 54.000 -0.147 0.000 0.967 100 D CB 1.399 42.158 40.800 -0.069 0.000 1.275 100 D HN 0.027 8.082 8.370 -0.524 0.000 0.577 101 G N 1.029 109.742 108.800 -0.145 0.000 2.441 101 G HA2 -0.068 3.854 3.960 -0.062 0.000 0.225 101 G HA3 -0.068 3.765 3.960 -0.211 0.000 0.225 101 G C -1.118 173.843 174.900 0.101 0.000 1.200 101 G CA 0.281 45.327 45.100 -0.090 0.000 0.947 101 G HN -0.189 8.130 8.290 0.049 0.000 0.484 102 G N -0.710 108.158 108.800 0.114 0.000 2.224 102 G HA2 -0.183 3.842 3.960 0.109 0.000 0.239 102 G HA3 -0.183 4.133 3.960 0.140 -0.272 0.239 102 G C 0.172 175.223 174.900 0.251 0.000 1.240 102 G CA -0.061 45.133 45.100 0.157 0.000 0.896 102 G HN 0.268 8.590 8.290 0.053 0.000 0.496 103 R N 2.249 122.857 120.500 0.180 0.000 2.702 103 R HA 0.117 4.600 4.340 0.238 0.000 0.314 103 R C -1.732 174.655 176.300 0.144 0.000 1.152 103 R CA -0.776 55.434 56.100 0.184 0.000 1.097 103 R CB -0.013 30.376 30.300 0.148 0.000 1.343 103 R HN 0.146 8.495 8.270 0.132 0.000 0.575 104 T N -7.062 107.566 114.554 0.124 0.000 2.841 104 T HA 0.460 4.978 4.350 0.080 -0.120 0.283 104 T C 1.032 175.763 174.700 0.051 0.000 1.000 104 T CA -3.037 59.111 62.100 0.080 0.000 0.977 104 T CB 3.077 71.981 68.868 0.060 0.000 0.979 104 T HN -0.815 7.420 8.240 0.141 0.090 0.446 105 R N 5.042 125.550 120.500 0.014 0.000 2.208 105 R HA -0.508 3.774 4.340 -0.097 0.000 0.262 105 R C 1.098 177.374 176.300 -0.041 0.000 1.166 105 R CA 3.932 60.002 56.100 -0.050 0.000 0.987 105 R CB -1.394 28.865 30.300 -0.068 0.000 0.887 105 R HN 0.632 8.917 8.270 0.026 0.000 0.459 106 S N 0.153 115.848 115.700 -0.008 0.000 2.359 106 S HA -0.320 4.139 4.470 -0.018 0.000 0.223 106 S C 1.881 176.493 174.600 0.019 0.000 1.039 106 S CA 4.040 62.240 58.200 -0.001 0.000 1.042 106 S CB -0.734 62.472 63.200 0.011 0.000 0.915 106 S HN 0.233 8.520 8.310 0.003 0.024 0.439 107 D N 1.661 122.096 120.400 0.058 0.000 2.110 107 D HA -0.070 4.624 4.640 0.091 0.000 0.202 107 D C 2.047 178.434 176.300 0.145 0.000 0.975 107 D CA 2.976 57.045 54.000 0.115 0.000 0.839 107 D CB -0.194 40.706 40.800 0.167 0.000 0.996 107 D HN 0.019 8.337 8.370 0.062 0.088 0.464 108 I N 0.392 121.017 120.570 0.091 0.000 2.185 108 I HA -0.589 3.505 4.170 -0.127 0.000 0.246 108 I C 1.936 177.990 176.117 -0.105 0.000 1.088 108 I CA 4.300 65.556 61.300 -0.074 0.000 1.347 108 I CB -0.116 37.771 38.000 -0.189 0.000 1.041 108 I HN -0.299 7.964 8.210 0.088 0.000 0.415 109 V N -1.372 118.480 119.914 -0.105 0.000 2.307 109 V HA -0.585 3.432 4.120 -0.173 0.000 0.245 109 V C 1.650 177.718 176.094 -0.044 0.000 1.045 109 V CA 4.542 66.772 62.300 -0.117 0.000 1.024 109 V CB -0.385 31.364 31.823 -0.123 0.000 0.651 109 V HN 0.257 8.279 8.190 -0.086 0.116 0.449 110 S N -0.283 115.418 115.700 0.001 0.000 2.380 110 S HA -0.414 4.061 4.470 0.008 0.000 0.229 110 S C 2.227 176.861 174.600 0.056 0.000 1.043 110 S CA 3.751 61.967 58.200 0.027 0.000 1.038 110 S CB -0.128 63.098 63.200 0.044 0.000 0.872 110 S HN -0.662 7.587 8.310 0.004 0.063 0.456 111 R N 1.064 121.629 120.500 0.108 0.000 2.061 111 R HA -0.272 4.142 4.340 0.122 0.000 0.230 111 R C 1.715 178.074 176.300 0.098 0.000 1.140 111 R CA 2.370 58.559 56.100 0.150 0.000 0.940 111 R CB -0.472 30.036 30.300 0.347 0.000 0.839 111 R HN -0.431 7.910 8.270 0.131 0.008 0.429 112 A N -0.942 121.908 122.820 0.049 0.000 1.985 112 A HA -0.337 4.005 4.320 0.038 0.000 0.223 112 A C 2.471 180.087 177.584 0.053 0.000 1.189 112 A CA 2.845 54.890 52.037 0.013 0.000 0.658 112 A CB -1.073 17.874 19.000 -0.089 0.000 0.820 112 A HN -0.581 7.585 8.150 0.027 0.000 0.464 113 L N -3.434 117.815 121.223 0.042 0.000 2.027 113 L HA -0.434 3.981 4.340 0.125 0.000 0.206 113 L C 1.717 178.670 176.870 0.137 0.000 1.074 113 L CA 3.093 57.988 54.840 0.092 0.000 0.745 113 L CB -0.503 41.581 42.059 0.040 0.000 0.898 113 L HN -0.278 7.942 8.230 0.017 0.020 0.433 114 D N -1.422 119.033 120.400 0.092 0.000 2.228 114 D HA -0.238 4.442 4.640 0.067 0.000 0.203 114 D C 1.867 178.212 176.300 0.075 0.000 0.988 114 D CA 2.842 56.887 54.000 0.075 0.000 0.864 114 D CB -0.088 40.750 40.800 0.062 0.000 0.928 114 D HN -0.243 8.088 8.370 0.077 0.085 0.469 115 L N -2.754 118.527 121.223 0.097 0.000 2.200 115 L HA -0.127 4.378 4.340 0.054 -0.132 0.200 115 L C 1.527 178.452 176.870 0.091 0.000 1.072 115 L CA 1.682 56.572 54.840 0.083 0.000 0.787 115 L CB 0.072 42.184 42.059 0.090 0.000 0.957 115 L HN -0.919 7.223 8.230 0.109 0.153 0.459 116 F N 1.689 121.632 119.950 -0.011 0.000 2.063 116 F HA -0.600 3.910 4.527 -0.028 0.000 0.296 116 F C 1.392 177.183 175.800 -0.014 0.000 1.093 116 F CA 3.440 61.427 58.000 -0.023 0.000 1.229 116 F CB -0.221 38.758 39.000 -0.035 0.000 0.971 116 F HN 0.207 8.657 8.300 0.251 0.000 0.491 117 S N -2.577 113.004 115.700 -0.198 0.000 2.359 117 S HA -0.407 3.857 4.470 -0.533 -0.114 0.224 117 S C 1.481 175.952 174.600 -0.216 0.000 1.035 117 S CA 3.386 61.412 58.200 -0.290 0.000 1.018 117 S CB -0.014 63.135 63.200 -0.085 0.000 0.876 117 S HN -0.641 7.712 8.310 0.072 0.000 0.448 118 D N -0.152 120.185 120.400 -0.106 0.000 2.127 118 D HA -0.236 4.369 4.640 -0.058 0.000 0.190 118 D C 1.348 177.595 176.300 -0.089 0.000 1.000 118 D CA 2.484 56.444 54.000 -0.067 0.000 0.839 118 D CB -0.270 40.519 40.800 -0.018 0.000 0.955 118 D HN -0.135 8.114 8.370 -0.058 0.086 0.446 119 N N -1.194 117.448 118.700 -0.097 0.000 2.187 119 N HA -0.029 4.678 4.740 -0.056 0.000 0.190 119 N C 0.049 175.457 175.510 -0.170 0.000 1.052 119 N CA 1.017 54.016 53.050 -0.086 0.000 0.863 119 N CB 0.998 39.469 38.487 -0.026 0.000 1.041 119 N HN -0.447 7.883 8.380 -0.083 0.000 0.447 120 A N 2.047 124.692 122.820 -0.292 0.000 2.511 120 A HA 0.193 4.381 4.320 -0.219 0.000 0.242 120 A C -2.274 174.980 177.584 -0.550 0.000 1.069 120 A CA -1.761 50.014 52.037 -0.438 0.000 0.763 120 A CB -0.188 18.431 19.000 -0.635 0.000 1.001 120 A HN -0.312 7.684 8.150 -0.257 0.000 0.498 121 P HA 0.233 4.531 4.420 -0.203 0.000 0.271 121 P C -1.769 175.384 177.300 -0.245 0.000 1.218 121 P CA -1.637 61.326 63.100 -0.228 0.000 0.780 121 P CB -0.389 31.244 31.700 -0.112 0.000 0.901 122 P HA 0.178 4.559 4.420 -0.064 0.000 0.273 122 P C -1.632 175.666 177.300 -0.003 0.000 1.250 122 P CA -1.710 61.347 63.100 -0.071 0.000 0.793 122 P CB -0.923 30.748 31.700 -0.048 0.000 1.011 123 P HA 0.069 4.520 4.420 0.052 0.000 0.264 123 P C -1.330 175.982 177.300 0.020 0.000 1.537 123 P CA 0.316 63.442 63.100 0.044 0.000 1.189 123 P CB -1.230 30.503 31.700 0.055 0.000 1.687 124 E N 3.137 123.343 120.200 0.010 0.000 2.677 124 E HA 0.006 4.360 4.350 0.005 0.000 0.330 124 E C -0.807 175.793 176.600 -0.000 0.000 0.933 124 E CA -0.404 55.998 56.400 0.003 0.000 0.797 124 E CB 1.768 31.466 29.700 -0.002 0.000 1.326 124 E HN 0.004 8.370 8.360 0.010 0.000 0.404 125 L N 2.069 123.293 121.223 0.001 0.000 2.685 125 L HA 0.054 4.395 4.340 0.001 0.000 0.305 125 L C -1.776 175.092 176.870 -0.004 0.000 1.258 125 L CA 1.090 55.930 54.840 -0.000 0.000 0.876 125 L CB 0.333 42.392 42.059 0.000 0.000 1.124 125 L HN 0.403 8.635 8.230 0.003 0.000 0.507 126 L N 1.560 122.781 121.223 -0.004 0.000 2.666 126 L HA 0.129 4.465 4.340 -0.006 0.000 0.259 126 L C -0.447 176.420 176.870 -0.006 0.000 0.919 126 L CA -0.675 54.161 54.840 -0.007 0.000 0.927 126 L CB 2.440 44.492 42.059 -0.012 0.000 1.423 126 L HN -0.064 8.165 8.230 -0.002 0.000 0.426 127 E N 4.608 124.805 120.200 -0.005 0.000 2.492 127 E HA -0.025 4.323 4.350 -0.002 0.000 0.266 127 E C -0.259 176.338 176.600 -0.004 0.000 1.047 127 E CA 0.494 56.892 56.400 -0.004 0.000 0.968 127 E CB 0.833 30.531 29.700 -0.003 0.000 0.960 127 E HN -0.015 8.342 8.360 -0.005 0.000 0.452 128 S N 3.841 119.540 115.700 -0.002 0.000 2.356 128 S HA -0.059 4.409 4.470 -0.003 0.000 0.219 128 S C 0.145 174.745 174.600 -0.001 0.000 1.036 128 S CA 0.839 59.038 58.200 -0.002 0.000 0.965 128 S CB 1.620 64.821 63.200 0.001 0.000 0.864 128 S HN 0.319 8.628 8.310 -0.001 0.000 0.471 129 G N 0.820 109.620 108.800 -0.001 0.000 2.653 129 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.656 129 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.656 129 G C -3.077 171.823 174.900 0.001 0.000 1.419 129 G CA -0.727 44.373 45.100 -0.000 0.000 0.862 129 G HN -0.555 7.735 8.290 -0.000 0.000 0.639 130 P HA 0.051 4.472 4.420 0.002 0.000 0.268 130 P C -0.581 176.721 177.300 0.003 0.000 1.282 130 P CA -0.086 63.016 63.100 0.002 0.000 0.880 130 P CB -0.332 31.369 31.700 0.002 0.000 0.971 131 S N 4.347 120.049 115.700 0.004 0.000 3.631 131 S HA -0.372 4.101 4.470 0.005 0.000 0.366 131 S C -0.688 173.915 174.600 0.005 0.000 0.993 131 S CA 1.183 59.386 58.200 0.005 0.000 1.167 131 S CB -1.202 62.001 63.200 0.004 0.000 0.909 131 S HN 0.345 8.657 8.310 0.003 0.000 0.478 132 S N -4.695 111.008 115.700 0.005 0.000 3.425 132 S HA -0.481 3.992 4.470 0.004 0.000 0.377 132 S C -0.154 174.449 174.600 0.006 0.000 0.989 132 S CA 1.177 59.380 58.200 0.006 0.000 1.183 132 S CB -0.805 62.400 63.200 0.008 0.000 0.908 132 S HN 0.044 8.357 8.310 0.004 0.000 0.472 133 G N 0.000 108.803 108.800 0.004 0.000 5.446 133 G HA2 0.000 nan 3.960 nan 0.000 0.244 133 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 133 G CA 0.000 45.103 45.100 0.004 0.000 0.502 133 G HN 0.000 8.189 8.290 0.004 0.103 0.925