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 2k8q_1_A DATA FIRST_RESID 1 DATA SEQUENCE GITPRFSITQ DEEFIFLKIF ISNIRFSAVG LEIIIQENMI IFHLSPYYLR DATA SEQUENCE LRFPHELIDD ERSTAQYDSK DECINVKVAK LNKNEYFEDL DLPTKLLARQ DATA SEQUENCE GDLAGADALT ENTDAKKTQK PLIQEVETDG VSNN 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 3.954 3.960 -0.010 0.000 0.244 1 G C 0.000 174.934 174.900 0.057 0.000 0.946 1 G CA 0.000 45.134 45.100 0.056 0.000 0.502 2 I N 1.874 122.488 120.570 0.074 0.000 2.447 2 I HA 0.290 4.453 4.170 -0.012 0.000 0.287 2 I C -1.091 175.027 176.117 0.002 0.000 1.023 2 I CA -0.504 60.816 61.300 0.034 0.000 1.083 2 I CB 2.567 40.627 38.000 0.100 0.000 1.245 2 I HN 0.551 8.714 8.210 0.103 0.109 0.434 3 T N 7.068 121.573 114.554 -0.082 0.000 3.121 3 T HA 0.187 4.490 4.350 -0.078 0.000 0.377 3 T C -1.948 172.775 174.700 0.038 0.000 1.820 3 T CA -2.037 60.053 62.100 -0.015 0.000 1.098 3 T CB 1.523 70.416 68.868 0.041 0.000 1.681 3 T HN -0.019 8.165 8.240 -0.092 0.000 0.492 4 P HA 0.056 4.487 4.420 0.018 0.000 0.215 4 P C -0.532 176.837 177.300 0.115 0.000 1.157 4 P CA 0.880 64.020 63.100 0.067 0.000 0.859 4 P CB 0.711 32.461 31.700 0.085 0.000 0.786 5 R N -5.244 115.387 120.500 0.218 0.000 2.629 5 R HA 0.167 4.570 4.340 0.105 0.000 0.266 5 R C -2.649 173.927 176.300 0.461 0.000 1.051 5 R CA -0.059 56.186 56.100 0.241 0.000 0.895 5 R CB 4.206 34.582 30.300 0.127 0.000 1.246 5 R HN -0.651 7.772 8.270 0.255 0.000 0.459 6 F N -0.710 119.356 119.950 0.193 0.000 2.639 6 F HA 0.548 5.123 4.527 -0.067 -0.088 0.320 6 F C -2.218 173.589 175.800 0.011 0.000 1.128 6 F CA -0.564 57.446 58.000 0.017 0.000 1.037 6 F CB 2.891 41.805 39.000 -0.143 0.000 1.288 6 F HN 0.048 8.232 8.300 -0.193 0.000 0.463 7 S N 3.100 118.789 115.700 -0.019 0.000 2.513 7 S HA 0.395 4.774 4.470 -0.153 0.000 0.299 7 S C -1.712 172.800 174.600 -0.147 0.000 1.087 7 S CA -0.868 57.282 58.200 -0.084 0.000 1.012 7 S CB 3.404 66.614 63.200 0.016 0.000 1.044 7 S HN 0.413 8.649 8.310 -0.124 0.000 0.485 8 I N 3.794 124.286 120.570 -0.130 0.000 2.493 8 I HA 0.259 4.255 4.170 -0.288 0.000 0.298 8 I C -0.561 175.419 176.117 -0.228 0.000 0.998 8 I CA -0.864 60.310 61.300 -0.210 0.000 1.137 8 I CB 2.105 39.996 38.000 -0.182 0.000 1.310 8 I HN 0.612 8.759 8.210 -0.104 0.000 0.445 9 T N 5.701 120.102 114.554 -0.256 0.000 2.893 9 T HA 0.389 4.677 4.350 -0.103 0.000 0.291 9 T C -1.048 173.575 174.700 -0.129 0.000 1.028 9 T CA -1.722 60.304 62.100 -0.123 0.000 0.995 9 T CB 2.561 71.453 68.868 0.040 0.000 1.051 9 T HN 0.644 8.582 8.240 -0.325 0.107 0.470 10 Q N 2.108 121.860 119.800 -0.081 0.000 2.309 10 Q HA 0.189 4.459 4.340 -0.115 0.000 0.264 10 Q C -1.945 174.029 176.000 -0.044 0.000 1.008 10 Q CA -1.431 54.342 55.803 -0.049 0.000 0.853 10 Q CB 2.167 30.967 28.738 0.103 0.000 1.314 10 Q HN 0.246 8.491 8.270 -0.042 0.000 0.448 11 D N 3.309 123.649 120.400 -0.100 0.000 2.585 11 D HA 0.205 4.773 4.640 -0.120 0.000 0.254 11 D C -1.009 175.238 176.300 -0.089 0.000 1.067 11 D CA -1.030 52.865 54.000 -0.175 0.000 1.090 11 D CB 2.316 42.830 40.800 -0.476 0.000 1.408 11 D HN -0.424 7.899 8.370 -0.079 0.000 0.554 12 E N -3.345 116.804 120.200 -0.086 0.000 2.403 12 E HA -0.062 4.289 4.350 0.002 0.000 0.188 12 E C 0.191 176.795 176.600 0.006 0.000 1.056 12 E CA 1.011 57.398 56.400 -0.022 0.000 0.892 12 E CB -0.002 29.688 29.700 -0.016 0.000 1.049 12 E HN 0.432 8.721 8.360 -0.118 0.000 0.465 13 E N -2.399 117.797 120.200 -0.007 0.000 2.783 13 E HA 0.030 4.459 4.350 0.131 0.000 0.205 13 E C -1.183 175.586 176.600 0.282 0.000 0.955 13 E CA 0.236 56.722 56.400 0.144 0.000 1.594 13 E CB 2.284 32.136 29.700 0.254 0.000 1.686 13 E HN 0.063 8.248 8.360 -0.119 0.104 0.902 14 F N -5.924 114.073 119.950 0.078 0.000 2.985 14 F HA 0.277 4.870 4.527 0.109 0.000 0.322 14 F C -2.824 173.040 175.800 0.108 0.000 1.187 14 F CA -1.310 56.747 58.000 0.096 0.000 0.910 14 F CB 1.531 40.579 39.000 0.081 0.000 1.411 14 F HN -0.846 7.230 8.300 -0.374 0.000 0.492 15 I N -1.811 118.937 120.570 0.297 0.000 2.460 15 I HA 0.334 4.474 4.170 -0.050 0.000 0.298 15 I C -2.028 174.270 176.117 0.302 0.000 0.989 15 I CA -1.706 59.659 61.300 0.108 0.000 1.173 15 I CB 2.691 40.683 38.000 -0.014 0.000 1.338 15 I HN 0.460 8.958 8.210 0.479 0.000 0.456 16 F N 9.105 129.044 119.950 -0.019 0.000 2.430 16 F HA 0.556 5.324 4.527 0.176 -0.135 0.362 16 F C -2.615 173.185 175.800 -0.001 0.000 1.103 16 F CA -3.076 54.959 58.000 0.058 0.000 1.045 16 F CB 2.159 41.171 39.000 0.021 0.000 1.276 16 F HN 0.714 9.048 8.300 0.058 0.000 0.444 17 L N 9.648 130.706 121.223 -0.275 0.000 2.264 17 L HA 0.433 4.506 4.340 -0.446 0.000 0.289 17 L C -2.430 174.112 176.870 -0.547 0.000 1.044 17 L CA -1.136 53.474 54.840 -0.383 0.000 0.807 17 L CB 2.848 44.848 42.059 -0.097 0.000 1.192 17 L HN 0.760 9.012 8.230 0.036 0.000 0.425 18 K N 6.654 126.651 120.400 -0.672 0.000 2.221 18 K HA 0.857 5.084 4.320 -0.423 -0.161 0.258 18 K C -1.527 174.778 176.600 -0.491 0.000 0.944 18 K CA -1.974 53.960 56.287 -0.589 0.000 0.823 18 K CB 2.770 34.853 32.500 -0.694 0.000 1.113 18 K HN 0.984 8.862 8.250 -0.620 0.000 0.431 19 I N 2.439 122.747 120.570 -0.437 0.000 2.498 19 I HA 0.204 4.210 4.170 -0.273 0.000 0.290 19 I C -1.585 174.321 176.117 -0.350 0.000 1.032 19 I CA -0.882 60.213 61.300 -0.342 0.000 1.073 19 I CB 3.393 41.238 38.000 -0.257 0.000 1.251 19 I HN 0.768 8.778 8.210 -0.332 0.000 0.426 20 F N 6.449 126.437 119.950 0.063 0.000 2.408 20 F HA 0.197 4.768 4.527 0.073 0.000 0.344 20 F C -0.892 174.969 175.800 0.101 0.000 1.112 20 F CA -0.159 57.884 58.000 0.071 0.000 1.096 20 F CB 0.741 39.769 39.000 0.047 0.000 1.129 20 F HN 0.160 8.493 8.300 0.054 0.000 0.486 21 I N -2.108 118.626 120.570 0.273 0.000 2.918 21 I HA 0.302 4.624 4.170 0.254 0.000 0.301 21 I C -1.554 174.675 176.117 0.188 0.000 1.312 21 I CA -1.579 59.861 61.300 0.233 0.000 1.007 21 I CB 3.664 41.798 38.000 0.224 0.000 1.281 21 I HN -0.456 7.914 8.210 0.268 0.000 0.440 22 S N 0.953 116.759 115.700 0.175 0.000 2.640 22 S HA 0.116 4.660 4.470 0.124 0.000 0.262 22 S C 0.040 174.709 174.600 0.116 0.000 1.232 22 S CA -0.198 58.083 58.200 0.135 0.000 0.988 22 S CB 0.745 64.022 63.200 0.127 0.000 1.034 22 S HN 0.074 8.507 8.310 0.206 0.000 0.569 23 N N -1.001 117.759 118.700 0.100 0.000 2.389 23 N HA -0.009 4.784 4.740 0.087 0.000 0.237 23 N C 0.245 175.811 175.510 0.093 0.000 1.148 23 N CA -0.274 52.831 53.050 0.092 0.000 0.854 23 N CB -0.362 38.175 38.487 0.084 0.000 1.115 23 N HN 0.118 8.554 8.380 0.094 0.000 0.492 24 I N -4.335 116.298 120.570 0.104 0.000 3.360 24 I HA 0.076 4.297 4.170 0.084 0.000 0.249 24 I C 0.229 176.406 176.117 0.099 0.000 1.216 24 I CA -0.993 60.365 61.300 0.097 0.000 0.905 24 I CB 0.269 38.333 38.000 0.108 0.000 1.618 24 I HN -0.786 7.386 8.210 0.115 0.107 0.853 25 R N 0.456 120.996 120.500 0.067 0.000 2.633 25 R HA -0.240 4.134 4.340 0.057 0.000 0.357 25 R C -0.835 175.496 176.300 0.051 0.000 0.923 25 R CA 0.233 56.359 56.100 0.044 0.000 1.046 25 R CB -1.933 28.368 30.300 0.001 0.000 0.924 25 R HN 0.140 8.444 8.270 0.057 0.000 0.413 26 F N 5.795 125.690 119.950 -0.093 0.000 2.307 26 F HA 0.229 4.652 4.527 -0.173 0.000 0.369 26 F C -0.670 175.046 175.800 -0.140 0.000 1.076 26 F CA -1.256 56.651 58.000 -0.156 0.000 1.149 26 F CB 0.837 39.695 39.000 -0.237 0.000 1.410 26 F HN 0.028 8.430 8.300 0.169 0.000 0.481 27 S N 6.471 121.891 115.700 -0.466 0.000 2.593 27 S HA 0.071 4.409 4.470 -0.220 0.000 0.269 27 S C -0.821 173.440 174.600 -0.565 0.000 1.334 27 S CA -0.044 57.925 58.200 -0.384 0.000 1.015 27 S CB 1.261 64.287 63.200 -0.291 0.000 0.912 27 S HN 0.232 8.285 8.310 -0.427 0.000 0.541 28 A N 2.038 124.675 122.820 -0.305 0.000 2.594 28 A HA 0.276 4.385 4.320 -0.351 0.000 0.287 28 A C -0.175 177.301 177.584 -0.179 0.000 1.227 28 A CA -0.024 51.870 52.037 -0.239 0.000 0.952 28 A CB 0.378 19.332 19.000 -0.077 0.000 1.161 28 A HN 0.257 8.285 8.150 -0.203 0.000 0.524 29 V N -2.206 117.587 119.914 -0.203 0.000 3.455 29 V HA -0.017 4.027 4.120 -0.126 0.000 0.250 29 V C 0.035 176.015 176.094 -0.191 0.000 1.230 29 V CA 0.849 63.053 62.300 -0.159 0.000 1.105 29 V CB 0.647 32.392 31.823 -0.130 0.000 0.850 29 V HN -0.319 7.654 8.190 -0.247 0.069 0.461 30 G N -0.406 108.242 108.800 -0.253 0.000 2.887 30 G HA2 -0.013 3.787 3.960 -0.266 0.000 0.211 30 G HA3 -0.013 3.763 3.960 -0.306 0.000 0.211 30 G C -0.604 174.107 174.900 -0.316 0.000 1.152 30 G CA -0.162 44.765 45.100 -0.288 0.000 0.769 30 G HN -0.250 7.868 8.290 -0.287 0.000 0.541 31 L N 0.886 121.926 121.223 -0.305 0.000 2.562 31 L HA -0.139 4.019 4.340 -0.304 0.000 0.271 31 L C -0.941 175.824 176.870 -0.175 0.000 1.167 31 L CA 0.825 55.507 54.840 -0.262 0.000 0.917 31 L CB 0.111 42.030 42.059 -0.233 0.000 1.187 31 L HN -0.621 7.377 8.230 -0.316 0.042 0.482 32 E N 2.116 122.216 120.200 -0.165 0.000 2.635 32 E HA 0.023 4.336 4.350 -0.061 0.000 0.388 32 E C -1.673 174.890 176.600 -0.060 0.000 1.027 32 E CA -0.285 56.059 56.400 -0.093 0.000 0.713 32 E CB 1.984 31.628 29.700 -0.093 0.000 1.536 32 E HN 0.019 8.250 8.360 -0.215 0.000 0.388 33 I N 1.908 122.452 120.570 -0.044 0.000 2.441 33 I HA -0.049 4.090 4.170 -0.052 0.000 0.287 33 I C -0.460 175.665 176.117 0.015 0.000 1.049 33 I CA -0.226 61.062 61.300 -0.020 0.000 1.381 33 I CB 0.827 38.845 38.000 0.030 0.000 1.409 33 I HN 0.072 8.264 8.210 -0.030 0.000 0.523 34 I N 6.854 127.434 120.570 0.018 0.000 2.509 34 I HA 0.362 4.547 4.170 0.024 0.000 0.293 34 I C -2.460 173.663 176.117 0.011 0.000 1.020 34 I CA -2.275 59.038 61.300 0.022 0.000 1.088 34 I CB 3.992 42.010 38.000 0.031 0.000 1.267 34 I HN -0.131 8.084 8.210 0.008 0.000 0.430 35 I N 7.574 128.155 120.570 0.018 0.000 2.359 35 I HA 0.040 4.205 4.170 -0.008 0.000 0.294 35 I C -0.620 175.503 176.117 0.010 0.000 0.987 35 I CA -0.538 60.769 61.300 0.012 0.000 1.225 35 I CB 1.208 39.230 38.000 0.038 0.000 1.366 35 I HN 0.236 8.461 8.210 0.025 0.000 0.466 36 Q N 5.215 125.011 119.800 -0.007 0.000 2.370 36 Q HA -0.093 4.249 4.340 0.004 0.000 0.186 36 Q C 0.380 176.388 176.000 0.014 0.000 1.093 36 Q CA -0.368 55.435 55.803 -0.001 0.000 1.142 36 Q CB 1.034 29.763 28.738 -0.016 0.000 1.175 36 Q HN 0.116 8.369 8.270 -0.028 0.000 0.625 37 E N -2.447 117.762 120.200 0.015 0.000 2.171 37 E HA -0.321 4.047 4.350 0.029 0.000 0.197 37 E C 0.107 176.731 176.600 0.041 0.000 0.997 37 E CA 2.399 58.815 56.400 0.026 0.000 0.810 37 E CB -0.108 29.604 29.700 0.020 0.000 0.738 37 E HN 0.556 8.921 8.360 0.008 0.000 0.467 38 N N -6.582 112.140 118.700 0.035 0.000 2.575 38 N HA -0.014 4.868 4.740 0.099 -0.083 0.258 38 N C -0.271 175.261 175.510 0.037 0.000 1.019 38 N CA -0.343 52.747 53.050 0.066 0.000 0.909 38 N CB 0.738 39.266 38.487 0.067 0.000 1.728 38 N HN -0.065 8.305 8.380 0.015 0.019 0.604 39 M N 0.789 120.364 119.600 -0.041 0.000 2.163 39 M HA 0.079 4.383 4.480 -0.294 0.000 0.305 39 M C -2.026 174.166 176.300 -0.179 0.000 1.166 39 M CA 1.167 56.359 55.300 -0.180 0.000 1.132 39 M CB 1.672 34.170 32.600 -0.170 0.000 1.413 39 M HN -0.762 7.512 8.290 -0.026 0.000 0.478 40 I N -1.387 118.997 120.570 -0.309 0.000 2.474 40 I HA 0.182 4.293 4.170 -0.099 0.000 0.294 40 I C -1.613 174.399 176.117 -0.174 0.000 1.005 40 I CA -0.866 60.320 61.300 -0.189 0.000 1.113 40 I CB 2.980 40.881 38.000 -0.164 0.000 1.289 40 I HN 0.115 8.018 8.210 -0.513 0.000 0.436 41 I N 5.560 126.066 120.570 -0.106 0.000 2.339 41 I HA 0.262 4.301 4.170 -0.218 0.000 0.290 41 I C -1.740 174.294 176.117 -0.138 0.000 0.994 41 I CA -2.700 58.513 61.300 -0.144 0.000 1.191 41 I CB 0.039 38.001 38.000 -0.063 0.000 1.343 41 I HN 0.513 8.684 8.210 -0.065 0.000 0.458 42 F N 9.214 128.899 119.950 -0.443 0.000 2.335 42 F HA 0.214 4.636 4.527 -0.175 0.000 0.365 42 F C -1.295 174.320 175.800 -0.309 0.000 1.122 42 F CA -1.614 56.188 58.000 -0.331 0.000 1.151 42 F CB 1.236 40.030 39.000 -0.344 0.000 1.282 42 F HN 0.753 8.830 8.300 -0.372 0.000 0.513 43 H N 7.716 126.410 119.070 -0.628 0.000 2.654 43 H HA 0.021 4.479 4.556 -0.163 0.000 0.264 43 H C -0.980 173.959 175.328 -0.649 0.000 0.954 43 H CA -1.159 54.645 56.048 -0.405 0.000 1.199 43 H CB 2.204 31.879 29.762 -0.145 0.000 1.446 43 H HN 0.273 8.345 8.280 -0.346 0.000 0.516 44 L N -1.642 119.019 121.223 -0.936 0.000 2.516 44 L HA -0.203 3.862 4.340 -0.459 0.000 0.288 44 L C -0.784 175.712 176.870 -0.623 0.000 1.246 44 L CA 0.953 55.350 54.840 -0.739 0.000 0.844 44 L CB 0.777 42.518 42.059 -0.530 0.000 1.106 44 L HN -0.491 7.085 8.230 -1.090 0.000 0.509 45 S N 0.172 115.679 115.700 -0.322 0.000 3.760 45 S HA -0.209 4.084 4.470 -0.295 0.000 0.734 45 S C -1.717 172.731 174.600 -0.253 0.000 1.581 45 S CA -0.050 58.025 58.200 -0.208 0.000 1.575 45 S CB -0.046 63.214 63.200 0.101 0.000 0.391 45 S HN 0.301 8.388 8.310 -0.372 0.000 0.901 46 P HA 0.017 4.316 4.420 -0.202 0.000 0.234 46 P C -1.337 175.869 177.300 -0.158 0.000 1.167 46 P CA 1.103 63.999 63.100 -0.339 0.000 0.763 46 P CB 0.249 31.666 31.700 -0.472 0.000 0.835 47 Y N -0.788 119.605 120.300 0.156 0.000 2.331 47 Y HA 0.107 4.765 4.550 0.181 0.000 0.338 47 Y C -1.334 174.751 175.900 0.308 0.000 0.992 47 Y CA -2.004 56.227 58.100 0.217 0.000 1.121 47 Y CB 0.806 39.394 38.460 0.213 0.000 1.184 47 Y HN -0.199 7.887 8.280 -0.183 0.084 0.469 48 Y N 4.561 125.042 120.300 0.301 0.000 2.313 48 Y HA 0.151 4.993 4.550 0.221 -0.159 0.332 48 Y C -2.093 173.942 175.900 0.225 0.000 1.071 48 Y CA -0.597 57.636 58.100 0.222 0.000 1.169 48 Y CB 1.991 40.503 38.460 0.087 0.000 1.192 48 Y HN 0.292 8.864 8.280 0.487 0.000 0.487 49 L N 6.841 127.890 121.223 -0.289 0.000 2.381 49 L HA 0.443 4.663 4.340 -0.199 0.000 0.268 49 L C -2.422 174.115 176.870 -0.554 0.000 0.997 49 L CA -1.477 53.168 54.840 -0.325 0.000 0.818 49 L CB 4.149 45.968 42.059 -0.400 0.000 1.310 49 L HN 0.610 8.621 8.230 -0.365 0.000 0.416 50 R N 3.795 124.098 120.500 -0.329 0.000 2.409 50 R HA 0.276 4.434 4.340 -0.303 0.000 0.313 50 R C -1.776 174.395 176.300 -0.216 0.000 0.953 50 R CA -0.776 55.184 56.100 -0.233 0.000 0.849 50 R CB 1.513 31.795 30.300 -0.030 0.000 1.171 50 R HN 0.345 8.475 8.270 -0.234 0.000 0.458 51 L N 5.113 126.167 121.223 -0.283 0.000 2.287 51 L HA 0.290 4.511 4.340 -0.197 0.000 0.287 51 L C -1.965 174.591 176.870 -0.525 0.000 1.022 51 L CA -0.840 53.780 54.840 -0.365 0.000 0.814 51 L CB 2.107 43.891 42.059 -0.458 0.000 1.217 51 L HN 0.391 8.445 8.230 -0.293 0.000 0.420 52 R N 3.633 123.941 120.500 -0.320 0.000 2.310 52 R HA 0.314 4.468 4.340 -0.310 0.000 0.316 52 R C -1.735 174.577 176.300 0.019 0.000 1.004 52 R CA -1.821 54.153 56.100 -0.210 0.000 0.900 52 R CB 1.500 31.767 30.300 -0.054 0.000 1.152 52 R HN -0.126 7.956 8.270 -0.132 0.109 0.513 53 F N 6.167 126.182 119.950 0.108 0.000 2.403 53 F HA 0.241 4.878 4.527 0.185 0.000 0.326 53 F C -0.839 175.064 175.800 0.171 0.000 1.081 53 F CA -4.266 53.859 58.000 0.208 0.000 1.041 53 F CB -0.657 38.564 39.000 0.367 0.000 1.234 53 F HN 0.149 8.255 8.300 -0.323 0.000 0.503 54 P HA -0.114 4.310 4.420 0.007 0.000 0.234 54 P C -1.680 175.502 177.300 -0.196 0.000 1.167 54 P CA 1.038 64.141 63.100 0.005 0.000 0.763 54 P CB 0.525 32.152 31.700 -0.122 0.000 0.835 55 H N -3.301 115.853 119.070 0.139 0.000 2.915 55 H HA 0.225 4.757 4.556 -0.040 0.000 0.298 55 H C -0.352 175.069 175.328 0.155 0.000 1.516 55 H CA -0.921 55.144 56.048 0.029 0.000 1.480 55 H CB 2.560 32.167 29.762 -0.259 0.000 1.847 55 H HN -0.669 7.837 8.280 0.507 0.079 0.806 56 E N -0.903 119.457 120.200 0.266 0.000 2.218 56 E HA 0.192 4.661 4.350 0.198 0.000 0.263 56 E C -2.444 174.286 176.600 0.218 0.000 0.879 56 E CA -1.015 55.505 56.400 0.200 0.000 0.762 56 E CB 0.635 30.404 29.700 0.115 0.000 1.166 56 E HN 0.222 8.734 8.360 0.254 0.000 0.415 57 L N 1.899 123.257 121.223 0.225 0.000 2.376 57 L HA 0.257 4.731 4.340 0.224 0.000 0.267 57 L C -0.825 176.127 176.870 0.136 0.000 1.035 57 L CA -1.139 53.829 54.840 0.213 0.000 0.800 57 L CB 2.143 44.357 42.059 0.258 0.000 1.290 57 L HN -0.215 8.022 8.230 0.207 0.116 0.462 58 I N -1.708 118.936 120.570 0.123 0.000 2.686 58 I HA 0.276 4.491 4.170 0.074 0.000 0.295 58 I C -2.329 173.834 176.117 0.076 0.000 1.114 58 I CA -1.579 59.772 61.300 0.085 0.000 1.038 58 I CB 4.142 42.186 38.000 0.074 0.000 1.238 58 I HN -0.216 8.080 8.210 0.143 0.000 0.420 59 D N 6.741 127.175 120.400 0.056 0.000 2.412 59 D HA 0.144 4.815 4.640 0.052 0.000 0.224 59 D C -1.496 174.824 176.300 0.033 0.000 1.093 59 D CA -0.352 53.675 54.000 0.045 0.000 0.850 59 D CB 0.758 41.580 40.800 0.037 0.000 1.046 59 D HN 0.081 8.481 8.370 0.050 0.000 0.507 60 D N 3.957 124.374 120.400 0.028 0.000 2.666 60 D HA 0.157 4.807 4.640 0.018 0.000 0.252 60 D C 0.646 176.950 176.300 0.007 0.000 1.143 60 D CA -1.727 52.283 54.000 0.017 0.000 1.096 60 D CB 2.496 43.307 40.800 0.017 0.000 1.260 60 D HN -0.281 8.108 8.370 0.032 0.000 0.633 61 E N -0.392 119.808 120.200 0.000 0.000 2.204 61 E HA -0.262 4.086 4.350 -0.003 0.000 0.194 61 E C 0.284 176.873 176.600 -0.019 0.000 0.989 61 E CA 2.560 58.957 56.400 -0.006 0.000 0.824 61 E CB -0.245 29.451 29.700 -0.007 0.000 0.756 61 E HN 0.107 8.468 8.360 0.002 0.000 0.477 62 R N -0.581 119.901 120.500 -0.030 0.000 2.115 62 R HA -0.095 4.205 4.340 -0.068 0.000 0.226 62 R C 0.532 176.790 176.300 -0.070 0.000 1.100 62 R CA 0.538 56.598 56.100 -0.065 0.000 0.980 62 R CB -0.841 29.404 30.300 -0.091 0.000 0.875 62 R HN 0.002 8.232 8.270 -0.021 0.027 0.445 63 S N 1.908 117.588 115.700 -0.032 0.000 2.537 63 S HA -0.227 4.332 4.470 -0.018 -0.100 0.286 63 S C -0.839 173.763 174.600 0.003 0.000 1.299 63 S CA 1.246 59.442 58.200 -0.006 0.000 1.067 63 S CB 0.720 63.936 63.200 0.026 0.000 0.864 63 S HN -0.667 7.511 8.310 -0.017 0.121 0.494 64 T N 3.962 118.527 114.554 0.018 0.000 2.774 64 T HA 0.095 4.468 4.350 0.039 0.000 0.325 64 T C -2.437 172.304 174.700 0.068 0.000 1.753 64 T CA 0.295 62.415 62.100 0.034 0.000 1.024 64 T CB 1.322 70.199 68.868 0.015 0.000 1.628 64 T HN -0.224 8.030 8.240 0.024 0.000 0.497 65 A N 2.309 125.181 122.820 0.086 0.000 2.386 65 A HA 0.712 5.244 4.320 0.140 -0.128 0.311 65 A C -1.467 176.197 177.584 0.133 0.000 1.068 65 A CA -1.565 50.548 52.037 0.127 0.000 0.743 65 A CB 3.004 22.096 19.000 0.152 0.000 1.258 65 A HN 0.157 8.351 8.150 0.073 0.000 0.429 66 Q N 0.854 120.743 119.800 0.149 0.000 2.353 66 Q HA 0.402 4.832 4.340 0.150 0.000 0.268 66 Q C -1.596 174.524 176.000 0.200 0.000 1.045 66 Q CA -1.439 54.452 55.803 0.146 0.000 0.811 66 Q CB 4.150 32.940 28.738 0.088 0.000 1.305 66 Q HN 0.383 8.750 8.270 0.161 0.000 0.447 67 Y N 6.324 126.659 120.300 0.059 0.000 2.336 67 Y HA 0.059 4.604 4.550 -0.008 0.000 0.335 67 Y C -1.056 174.822 175.900 -0.036 0.000 1.046 67 Y CA -1.028 57.068 58.100 -0.007 0.000 1.198 67 Y CB 0.597 39.031 38.460 -0.043 0.000 1.182 67 Y HN 0.360 8.807 8.280 0.279 0.000 0.502 68 D N 8.479 128.713 120.400 -0.276 0.000 2.329 68 D HA 0.326 4.744 4.640 -0.371 0.000 0.232 68 D C -0.307 175.596 176.300 -0.661 0.000 1.088 68 D CA -0.888 52.878 54.000 -0.389 0.000 0.835 68 D CB 1.636 42.372 40.800 -0.106 0.000 1.078 68 D HN 0.267 8.694 8.370 0.095 0.000 0.495 69 S N 4.232 119.521 115.700 -0.684 0.000 2.421 69 S HA -0.158 3.990 4.470 -0.537 0.000 0.224 69 S C 0.671 175.157 174.600 -0.191 0.000 1.035 69 S CA 1.975 59.882 58.200 -0.488 0.000 0.953 69 S CB 0.573 63.542 63.200 -0.385 0.000 0.810 69 S HN 0.322 8.295 8.310 -0.561 0.000 0.497 70 K N -1.775 118.535 120.400 -0.150 0.000 2.218 70 K HA -0.228 4.059 4.320 -0.055 0.000 0.205 70 K C 0.357 176.941 176.600 -0.027 0.000 1.046 70 K CA 2.263 58.509 56.287 -0.068 0.000 0.933 70 K CB -0.687 31.781 32.500 -0.054 0.000 0.728 70 K HN -0.169 7.969 8.250 -0.187 0.000 0.454 71 D N -3.726 116.661 120.400 -0.022 0.000 2.500 71 D HA -0.010 4.661 4.640 0.051 0.000 0.217 71 D C -0.821 175.525 176.300 0.075 0.000 1.159 71 D CA -0.545 53.482 54.000 0.045 0.000 0.828 71 D CB -0.081 40.769 40.800 0.083 0.000 1.039 71 D HN -0.320 7.978 8.370 -0.068 0.031 0.512 72 E N -5.565 114.654 120.200 0.031 0.000 2.722 72 E HA -0.415 4.085 4.350 0.156 -0.057 0.265 72 E C -1.388 175.326 176.600 0.189 0.000 1.081 72 E CA 1.234 57.710 56.400 0.127 0.000 0.781 72 E CB -2.516 27.258 29.700 0.123 0.000 1.372 72 E HN -0.486 7.691 8.360 -0.056 0.150 0.423 73 C N -7.124 112.260 119.300 0.140 0.000 2.407 73 C HA 0.621 5.211 4.460 0.123 -0.057 0.366 73 C C -1.602 173.470 174.990 0.137 0.000 1.213 73 C CA -3.287 55.796 59.018 0.109 0.000 2.011 73 C CB 3.807 31.562 27.740 0.025 0.000 2.306 73 C HN -0.579 7.659 8.230 0.074 0.036 0.527 74 I N -1.661 118.957 120.570 0.080 0.000 2.433 74 I HA 0.341 4.648 4.170 0.229 0.000 0.292 74 I C -1.362 174.811 176.117 0.093 0.000 1.001 74 I CA -1.918 59.471 61.300 0.149 0.000 1.119 74 I CB 1.286 39.409 38.000 0.206 0.000 1.289 74 I HN 0.867 8.956 8.210 -0.016 0.111 0.438 75 N N 7.204 126.005 118.700 0.169 0.000 2.424 75 N HA 0.439 5.413 4.740 0.199 -0.115 0.271 75 N C -1.431 174.216 175.510 0.228 0.000 0.985 75 N CA -0.642 52.553 53.050 0.242 0.000 0.921 75 N CB 2.513 41.199 38.487 0.330 0.000 1.149 75 N HN 0.544 9.039 8.380 0.192 0.000 0.492 76 V N 3.814 123.851 119.914 0.205 0.000 2.409 76 V HA 0.198 4.428 4.120 0.183 0.000 0.291 76 V C -2.059 174.185 176.094 0.250 0.000 1.020 76 V CA -1.299 61.115 62.300 0.190 0.000 0.848 76 V CB 1.396 33.305 31.823 0.143 0.000 0.990 76 V HN 1.057 9.329 8.190 0.136 0.000 0.430 77 K N 8.876 129.402 120.400 0.210 0.000 2.221 77 K HA 0.772 5.471 4.320 0.365 -0.160 0.258 77 K C -1.857 174.834 176.600 0.152 0.000 0.944 77 K CA -2.088 54.328 56.287 0.215 0.000 0.823 77 K CB 2.795 35.333 32.500 0.063 0.000 1.113 77 K HN 0.720 8.962 8.250 0.159 0.103 0.431 78 V N 4.489 124.531 119.914 0.214 0.000 2.752 78 V HA 0.264 4.450 4.120 0.110 0.000 0.302 78 V C -2.975 173.254 176.094 0.226 0.000 1.133 78 V CA -2.015 60.390 62.300 0.174 0.000 0.919 78 V CB 4.148 36.080 31.823 0.181 0.000 1.026 78 V HN -0.083 8.318 8.190 0.352 0.000 0.429 79 A N 8.202 131.114 122.820 0.154 0.000 2.351 79 A HA 0.106 4.584 4.320 0.264 0.000 0.257 79 A C -1.292 176.410 177.584 0.197 0.000 1.087 79 A CA -0.283 51.862 52.037 0.180 0.000 0.798 79 A CB 0.742 19.800 19.000 0.097 0.000 1.033 79 A HN 0.644 8.853 8.150 0.099 0.000 0.488 80 K N 0.216 120.740 120.400 0.207 0.000 2.210 80 K HA 0.224 4.673 4.320 0.215 0.000 0.236 80 K C 0.303 176.979 176.600 0.127 0.000 1.016 80 K CA -0.543 55.857 56.287 0.188 0.000 0.913 80 K CB 1.302 33.918 32.500 0.193 0.000 1.141 80 K HN -0.067 8.314 8.250 0.220 0.000 0.462 81 L N -1.874 119.413 121.223 0.106 0.000 2.375 81 L HA 0.002 4.386 4.340 0.074 0.000 0.215 81 L C -0.005 176.897 176.870 0.053 0.000 1.108 81 L CA 0.748 55.633 54.840 0.075 0.000 0.830 81 L CB 0.498 42.601 42.059 0.073 0.000 0.959 81 L HN 0.189 8.490 8.230 0.117 0.000 0.457 82 N N -2.187 116.536 118.700 0.038 0.000 2.410 82 N HA 0.147 4.904 4.740 0.029 0.000 0.287 82 N C -1.612 173.909 175.510 0.019 0.000 1.044 82 N CA -0.962 52.100 53.050 0.019 0.000 0.881 82 N CB 1.992 40.476 38.487 -0.005 0.000 1.405 82 N HN -0.387 7.987 8.380 0.038 0.029 0.490 83 K N 2.812 123.232 120.400 0.033 0.000 2.219 83 K HA -0.189 4.165 4.320 0.056 0.000 0.258 83 K C 0.132 176.747 176.600 0.024 0.000 1.008 83 K CA 0.761 57.073 56.287 0.041 0.000 0.928 83 K CB 0.443 32.971 32.500 0.047 0.000 0.983 83 K HN 0.353 8.624 8.250 0.035 0.000 0.484 84 N N -1.057 117.659 118.700 0.026 0.000 2.753 84 N HA -0.369 4.381 4.740 0.017 0.000 0.251 84 N C -1.298 174.230 175.510 0.029 0.000 1.097 84 N CA 1.491 54.553 53.050 0.021 0.000 0.786 84 N CB -0.096 38.402 38.487 0.017 0.000 1.137 84 N HN 0.161 8.454 8.380 0.034 0.107 0.566 85 E N -1.404 118.798 120.200 0.003 0.000 2.248 85 E HA 0.073 4.431 4.350 0.014 0.000 0.272 85 E C -1.674 174.907 176.600 -0.032 0.000 1.008 85 E CA -0.843 55.519 56.400 -0.064 0.000 0.856 85 E CB 2.003 31.562 29.700 -0.236 0.000 1.120 85 E HN -0.702 7.602 8.360 0.003 0.058 0.397 86 Y N 1.230 121.352 120.300 -0.297 0.000 2.833 86 Y HA 0.375 4.952 4.550 0.045 0.000 0.319 86 Y C -2.352 173.314 175.900 -0.390 0.000 1.254 86 Y CA -1.707 56.306 58.100 -0.145 0.000 1.138 86 Y CB 1.998 40.437 38.460 -0.035 0.000 1.352 86 Y HN -0.200 8.038 8.280 -0.070 0.000 0.546 87 F N -4.134 115.642 119.950 -0.290 0.000 2.603 87 F HA 0.416 4.780 4.527 -0.272 0.000 0.317 87 F C -0.106 175.625 175.800 -0.115 0.000 1.066 87 F CA -1.569 56.270 58.000 -0.268 0.000 0.941 87 F CB 3.832 42.711 39.000 -0.202 0.000 1.291 87 F HN -0.120 8.446 8.300 0.443 0.000 0.472 88 E N -1.865 118.396 120.200 0.101 0.000 2.758 88 E HA 0.082 4.545 4.350 0.189 0.000 0.215 88 E C -1.460 175.208 176.600 0.113 0.000 0.985 88 E CA 0.153 56.628 56.400 0.124 0.000 1.102 88 E CB 0.566 30.315 29.700 0.081 0.000 1.042 88 E HN 0.530 8.965 8.360 0.125 0.000 0.480 89 D N -2.262 118.220 120.400 0.137 0.000 2.457 89 D HA -0.008 4.693 4.640 0.101 0.000 0.254 89 D C 0.325 176.674 176.300 0.081 0.000 1.097 89 D CA 1.116 55.190 54.000 0.124 0.000 0.870 89 D CB -0.206 40.708 40.800 0.190 0.000 1.253 89 D HN -0.137 8.284 8.370 0.184 0.059 0.500 90 L N -0.129 121.096 121.223 0.003 0.000 2.263 90 L HA -0.315 3.985 4.340 -0.067 0.000 0.216 90 L C 0.715 177.568 176.870 -0.029 0.000 1.111 90 L CA 2.756 57.543 54.840 -0.090 0.000 0.773 90 L CB -0.245 41.658 42.059 -0.259 0.000 0.906 90 L HN -0.093 8.148 8.230 0.019 0.000 0.439 91 D N -3.368 117.038 120.400 0.009 0.000 2.218 91 D HA -0.130 4.504 4.640 -0.010 0.000 0.204 91 D C -0.013 176.285 176.300 -0.003 0.000 0.976 91 D CA 2.320 56.324 54.000 0.006 0.000 0.853 91 D CB 0.054 40.873 40.800 0.032 0.000 0.939 91 D HN 0.026 8.373 8.370 0.035 0.043 0.481 92 L N -2.060 119.174 121.223 0.018 0.000 2.346 92 L HA 0.512 4.847 4.340 -0.009 0.000 0.276 92 L C -1.172 175.717 176.870 0.032 0.000 1.006 92 L CA -4.001 50.848 54.840 0.015 0.000 0.817 92 L CB 0.071 42.149 42.059 0.033 0.000 1.272 92 L HN -0.324 7.778 8.230 0.037 0.150 0.421 93 P HA -0.018 4.437 4.420 0.059 0.000 0.215 93 P C 1.112 178.488 177.300 0.127 0.000 1.157 93 P CA 2.243 65.362 63.100 0.032 0.000 0.859 93 P CB 0.300 31.947 31.700 -0.089 0.000 0.786 94 T N -3.288 111.314 114.554 0.080 0.000 2.759 94 T HA -0.350 4.057 4.350 0.096 0.000 0.269 94 T C 1.866 176.620 174.700 0.091 0.000 1.042 94 T CA 4.262 66.411 62.100 0.083 0.000 1.140 94 T CB -0.512 68.388 68.868 0.053 0.000 0.864 94 T HN -0.102 8.165 8.240 0.045 0.000 0.455 95 K N 0.013 120.469 120.400 0.093 0.000 2.281 95 K HA -0.249 4.121 4.320 0.084 0.000 0.203 95 K C 1.433 178.117 176.600 0.140 0.000 1.046 95 K CA 2.488 58.838 56.287 0.104 0.000 0.938 95 K CB -1.034 31.528 32.500 0.104 0.000 0.737 95 K HN 0.348 8.631 8.250 0.081 0.015 0.458 96 L N -2.272 119.053 121.223 0.171 0.000 2.221 96 L HA 0.068 4.715 4.340 0.203 -0.186 0.202 96 L C 2.561 179.487 176.870 0.092 0.000 1.074 96 L CA 1.751 56.703 54.840 0.186 0.000 0.795 96 L CB 0.153 42.387 42.059 0.291 0.000 0.960 96 L HN -0.265 7.892 8.230 0.171 0.176 0.458 97 L N -1.319 119.968 121.223 0.106 0.000 2.093 97 L HA -0.163 4.337 4.340 0.031 -0.142 0.208 97 L C 1.153 178.051 176.870 0.048 0.000 1.085 97 L CA 1.248 56.127 54.840 0.066 0.000 0.755 97 L CB -0.485 41.628 42.059 0.091 0.000 0.904 97 L HN -0.508 7.743 8.230 0.148 0.068 0.435 98 A N -4.113 118.741 122.820 0.056 0.000 2.846 98 A HA -0.394 3.953 4.320 0.046 0.000 0.287 98 A C -0.160 177.445 177.584 0.035 0.000 1.469 98 A CA 0.800 52.862 52.037 0.042 0.000 0.757 98 A CB -1.592 17.427 19.000 0.032 0.000 1.033 98 A HN 0.129 8.216 8.150 0.071 0.106 0.516 99 R N -2.193 118.331 120.500 0.040 0.000 2.840 99 R HA -0.113 4.246 4.340 0.032 0.000 0.282 99 R C 1.335 177.651 176.300 0.027 0.000 1.133 99 R CA -0.517 55.603 56.100 0.034 0.000 1.208 99 R CB 0.243 30.565 30.300 0.037 0.000 1.160 99 R HN 0.023 8.313 8.270 0.048 0.008 0.576 100 Q N -1.829 117.984 119.800 0.022 0.000 2.391 100 Q HA 0.045 4.396 4.340 0.017 0.000 0.243 100 Q C 0.720 176.730 176.000 0.016 0.000 0.874 100 Q CA -0.025 55.788 55.803 0.017 0.000 0.950 100 Q CB 1.201 29.947 28.738 0.014 0.000 1.103 100 Q HN 0.273 8.557 8.270 0.023 0.000 0.544 101 G N 3.324 112.134 108.800 0.017 0.000 2.539 101 G HA2 -0.347 3.623 3.960 0.017 0.000 0.256 101 G HA3 -0.347 3.622 3.960 0.015 0.000 0.256 101 G C -0.979 173.928 174.900 0.012 0.000 1.233 101 G CA 0.379 45.488 45.100 0.015 0.000 0.936 101 G HN -0.010 8.292 8.290 0.020 0.000 0.571 102 D N 1.623 122.029 120.400 0.010 0.000 2.463 102 D HA 0.184 4.829 4.640 0.008 0.000 0.224 102 D C 0.463 176.768 176.300 0.007 0.000 1.174 102 D CA -0.535 53.470 54.000 0.008 0.000 0.829 102 D CB -0.244 40.560 40.800 0.007 0.000 0.993 102 D HN 0.124 8.500 8.370 0.011 0.000 0.497 103 L N -2.713 118.515 121.223 0.008 0.000 3.976 103 L HA -0.450 3.895 4.340 0.008 0.000 0.418 103 L C -1.763 175.111 176.870 0.007 0.000 1.177 103 L CA 1.363 56.207 54.840 0.007 0.000 0.968 103 L CB -2.861 39.202 42.059 0.006 0.000 1.933 103 L HN -0.499 7.652 8.230 0.010 0.085 0.976 104 A N -0.902 121.922 122.820 0.007 0.000 2.457 104 A HA 0.242 4.565 4.320 0.006 0.000 0.283 104 A C -0.534 177.053 177.584 0.006 0.000 1.166 104 A CA -0.184 51.856 52.037 0.006 0.000 0.740 104 A CB 1.306 20.310 19.000 0.005 0.000 1.181 104 A HN -0.291 7.830 8.150 0.008 0.033 0.446 105 G N 0.842 109.646 108.800 0.006 0.000 2.318 105 G HA2 -0.135 3.829 3.960 0.006 0.000 0.302 105 G HA3 -0.135 3.830 3.960 0.007 0.000 0.302 105 G C -2.115 172.789 174.900 0.007 0.000 1.633 105 G CA -0.303 44.801 45.100 0.006 0.000 0.965 105 G HN -0.294 8.000 8.290 0.006 0.000 0.698 106 A N 2.180 125.004 122.820 0.006 0.000 2.457 106 A HA 0.180 4.504 4.320 0.007 0.000 0.298 106 A C -0.649 176.940 177.584 0.008 0.000 1.288 106 A CA 0.081 52.123 52.037 0.007 0.000 0.956 106 A CB -0.123 18.881 19.000 0.006 0.000 1.135 106 A HN 0.081 8.235 8.150 0.006 0.000 0.535 107 D N 0.911 121.317 120.400 0.009 0.000 2.732 107 D HA 0.234 4.881 4.640 0.012 0.000 0.229 107 D C -1.594 174.713 176.300 0.012 0.000 1.152 107 D CA -0.237 53.770 54.000 0.012 0.000 0.854 107 D CB 1.595 42.403 40.800 0.013 0.000 1.590 107 D HN -0.011 8.364 8.370 0.009 0.000 0.468 108 A N 0.668 123.496 122.820 0.013 0.000 2.566 108 A HA 0.320 4.647 4.320 0.012 0.000 0.292 108 A C -2.000 175.593 177.584 0.016 0.000 1.112 108 A CA -0.304 51.740 52.037 0.013 0.000 0.707 108 A CB 1.567 20.574 19.000 0.011 0.000 1.302 108 A HN -0.023 8.136 8.150 0.015 0.000 0.409 109 L N -2.142 119.090 121.223 0.014 0.000 2.445 109 L HA 0.430 4.782 4.340 0.020 0.000 0.262 109 L C -1.017 175.859 176.870 0.011 0.000 0.974 109 L CA 0.094 54.944 54.840 0.016 0.000 0.822 109 L CB 1.847 43.916 42.059 0.018 0.000 1.339 109 L HN 0.021 8.258 8.230 0.012 0.000 0.409 110 T N 2.633 117.194 114.554 0.010 0.000 3.008 110 T HA 0.126 4.476 4.350 -0.000 0.000 0.328 110 T C -0.544 174.152 174.700 -0.007 0.000 1.020 110 T CA 0.384 62.486 62.100 0.003 0.000 1.043 110 T CB 0.671 69.543 68.868 0.007 0.000 1.010 110 T HN 0.161 8.410 8.240 0.016 0.000 0.466 111 E N 6.579 126.766 120.200 -0.021 0.000 2.171 111 E HA 0.209 4.525 4.350 -0.057 0.000 0.271 111 E C -0.785 175.774 176.600 -0.069 0.000 0.916 111 E CA -0.690 55.679 56.400 -0.051 0.000 0.774 111 E CB 1.450 31.119 29.700 -0.051 0.000 1.128 111 E HN 0.094 8.444 8.360 -0.017 0.000 0.403 112 N N 4.222 122.859 118.700 -0.105 0.000 2.509 112 N HA 0.030 4.734 4.740 -0.060 0.000 0.287 112 N C 0.027 175.458 175.510 -0.132 0.000 1.121 112 N CA -0.242 52.750 53.050 -0.096 0.000 0.977 112 N CB 0.846 39.285 38.487 -0.080 0.000 1.167 112 N HN 0.141 8.441 8.380 -0.134 0.000 0.476 113 T N -2.160 112.344 114.554 -0.083 0.000 2.874 113 T HA 0.131 4.423 4.350 -0.096 0.000 0.281 113 T C -0.241 174.419 174.700 -0.066 0.000 0.994 113 T CA -0.594 61.461 62.100 -0.075 0.000 1.015 113 T CB 1.049 69.892 68.868 -0.041 0.000 1.028 113 T HN -0.123 8.084 8.240 -0.056 0.000 0.523 114 D N 1.391 121.761 120.400 -0.049 0.000 2.304 114 D HA -0.073 4.561 4.640 -0.009 0.000 0.247 114 D C 0.480 176.779 176.300 -0.002 0.000 1.089 114 D CA 0.318 54.309 54.000 -0.015 0.000 0.910 114 D CB 1.026 41.828 40.800 0.003 0.000 1.199 114 D HN -0.111 8.230 8.370 -0.049 0.000 0.426 115 A N 4.358 127.184 122.820 0.009 0.000 1.861 115 A HA -0.138 4.186 4.320 0.006 0.000 0.212 115 A C 0.151 177.742 177.584 0.011 0.000 1.199 115 A CA 1.182 53.225 52.037 0.010 0.000 0.613 115 A CB -0.130 18.880 19.000 0.016 0.000 0.846 115 A HN 0.246 8.406 8.150 0.016 0.000 0.446 116 K N 0.338 120.747 120.400 0.015 0.000 2.419 116 K HA -0.145 4.183 4.320 0.014 0.000 0.282 116 K C -0.948 175.660 176.600 0.014 0.000 1.056 116 K CA 0.351 56.647 56.287 0.015 0.000 1.035 116 K CB -0.029 32.482 32.500 0.018 0.000 0.921 116 K HN -0.153 8.158 8.250 0.018 -0.050 0.472 117 K N 4.483 124.890 120.400 0.012 0.000 2.385 117 K HA 0.190 4.517 4.320 0.011 0.000 0.248 117 K C -0.818 175.789 176.600 0.011 0.000 0.955 117 K CA -0.912 55.382 56.287 0.010 0.000 0.816 117 K CB 2.388 34.892 32.500 0.007 0.000 1.250 117 K HN 0.113 8.370 8.250 0.011 0.000 0.434 118 T N 3.211 117.772 114.554 0.011 0.000 2.824 118 T HA 0.195 4.551 4.350 0.010 0.000 0.282 118 T C -0.760 173.946 174.700 0.009 0.000 0.993 118 T CA -0.546 61.560 62.100 0.011 0.000 0.967 118 T CB 0.984 69.860 68.868 0.013 0.000 0.960 118 T HN 0.112 8.359 8.240 0.011 0.000 0.441 119 Q N 3.626 123.431 119.800 0.008 0.000 2.413 119 Q HA 0.228 4.572 4.340 0.007 0.000 0.258 119 Q C -0.809 175.195 176.000 0.007 0.000 1.037 119 Q CA -0.563 55.244 55.803 0.007 0.000 0.764 119 Q CB 0.241 28.983 28.738 0.006 0.000 1.217 119 Q HN 0.289 8.564 8.270 0.008 0.000 0.490 120 K N 4.194 124.598 120.400 0.007 0.000 2.842 120 K HA 0.354 4.678 4.320 0.006 0.000 0.176 120 K C -1.936 174.668 176.600 0.006 0.000 1.080 120 K CA -1.232 55.059 56.287 0.006 0.000 0.954 120 K CB 0.195 32.700 32.500 0.007 0.000 1.203 120 K HN 0.398 8.652 8.250 0.007 0.000 0.611 121 P HA 0.360 4.782 4.420 0.004 0.000 0.282 121 P C -1.632 175.670 177.300 0.004 0.000 1.286 121 P CA -0.669 62.433 63.100 0.004 0.000 0.777 121 P CB 0.644 32.347 31.700 0.004 0.000 1.184 122 L N -5.110 116.115 121.223 0.004 0.000 2.700 122 L HA 0.270 4.612 4.340 0.003 0.000 0.255 122 L C -1.718 175.154 176.870 0.003 0.000 0.933 122 L CA -0.275 54.567 54.840 0.003 0.000 0.920 122 L CB 1.419 43.480 42.059 0.004 0.000 1.472 122 L HN -0.143 8.089 8.230 0.003 0.000 0.426 123 I N 2.431 123.002 120.570 0.003 0.000 2.420 123 I HA 0.251 4.423 4.170 0.002 0.000 0.282 123 I C -0.670 175.448 176.117 0.002 0.000 1.019 123 I CA -0.429 60.872 61.300 0.002 0.000 1.130 123 I CB 0.845 38.846 38.000 0.002 0.000 1.262 123 I HN 0.215 8.426 8.210 0.003 0.000 0.454 124 Q N 8.171 127.972 119.800 0.002 0.000 2.417 124 Q HA 0.003 4.344 4.340 0.002 0.000 0.241 124 Q C -1.220 174.781 176.000 0.002 0.000 1.008 124 Q CA 0.235 56.039 55.803 0.002 0.000 0.901 124 Q CB 0.959 29.698 28.738 0.002 0.000 1.259 124 Q HN 0.253 8.525 8.270 0.002 0.000 0.489 125 E N 1.803 122.004 120.200 0.001 0.000 2.343 125 E HA 0.372 4.723 4.350 0.001 0.000 0.278 125 E C -1.810 174.790 176.600 0.001 0.000 0.910 125 E CA -0.593 55.808 56.400 0.001 0.000 0.757 125 E CB 1.811 31.512 29.700 0.001 0.000 1.218 125 E HN 0.242 8.603 8.360 0.001 0.000 0.435 126 V N 1.527 121.441 119.914 0.001 0.000 2.924 126 V HA 0.126 4.246 4.120 0.001 0.000 0.300 126 V C -0.723 175.371 176.094 0.001 0.000 1.227 126 V CA -0.604 61.696 62.300 0.001 0.000 0.954 126 V CB 1.671 33.495 31.823 0.001 0.000 1.055 126 V HN -0.009 8.182 8.190 0.001 0.000 0.429 127 E N 6.604 126.804 120.200 0.001 0.000 2.455 127 E HA 0.028 4.378 4.350 0.001 0.000 0.259 127 E C -1.486 175.114 176.600 0.000 0.000 1.245 127 E CA 0.351 56.751 56.400 0.001 0.000 1.013 127 E CB 0.562 30.262 29.700 0.000 0.000 0.978 127 E HN 0.183 8.544 8.360 0.001 0.000 0.479 128 T N -2.722 111.833 114.554 0.000 0.000 2.843 128 T HA 0.077 4.427 4.350 0.000 0.000 0.302 128 T C -1.524 173.176 174.700 0.000 0.000 1.232 128 T CA -1.271 60.830 62.100 0.000 0.000 1.009 128 T CB 1.517 70.385 68.868 0.000 0.000 1.254 128 T HN -0.322 7.918 8.240 0.000 0.000 0.504 129 D N 0.242 120.643 120.400 0.000 0.000 2.283 129 D HA 0.201 4.841 4.640 0.000 0.000 0.248 129 D C -0.523 175.777 176.300 0.000 0.000 1.072 129 D CA -0.085 53.915 54.000 0.000 0.000 0.929 129 D CB 0.611 41.411 40.800 0.000 0.000 1.182 129 D HN 0.205 8.575 8.370 0.000 0.000 0.433 130 G N 1.030 109.830 108.800 0.000 0.000 2.341 130 G HA2 -0.135 3.826 3.960 0.000 0.000 0.300 130 G HA3 -0.135 3.826 3.960 0.000 0.000 0.300 130 G C -2.088 172.812 174.900 0.000 0.000 1.706 130 G CA 0.095 45.196 45.100 0.000 0.000 0.916 130 G HN 0.170 8.460 8.290 0.000 0.000 0.716 131 V N -0.218 119.696 119.914 0.000 0.000 3.204 131 V HA 0.384 4.504 4.120 0.000 0.000 0.316 131 V C -0.365 175.729 176.094 0.000 0.000 1.160 131 V CA -2.166 60.134 62.300 0.000 0.000 1.044 131 V CB 1.494 33.317 31.823 0.000 0.000 1.136 131 V HN -0.607 7.583 8.190 0.000 0.000 0.455 132 S N -0.562 115.138 115.700 0.000 0.000 2.575 132 S HA 0.125 4.595 4.470 0.000 0.000 0.230 132 S C 0.416 175.016 174.600 0.000 0.000 1.062 132 S CA 0.176 58.376 58.200 0.000 0.000 0.913 132 S CB 0.364 63.564 63.200 0.000 0.000 0.837 132 S HN 0.092 8.402 8.310 0.000 0.000 0.487 133 N N 1.992 120.692 118.700 0.000 0.000 2.381 133 N HA -0.113 4.627 4.740 0.000 0.000 0.241 133 N C -0.271 175.239 175.510 0.000 0.000 1.279 133 N CA 0.115 53.166 53.050 0.000 0.000 0.896 133 N CB 0.683 39.170 38.487 0.000 0.000 1.118 133 N HN -0.385 7.995 8.380 0.000 0.000 0.438 134 N N 0.000 118.700 118.700 0.000 0.000 1.763 134 N HA 0.000 4.740 4.740 0.000 0.000 0.220 134 N CA 0.000 53.050 53.050 0.000 0.000 0.885 134 N CB 0.000 38.487 38.487 0.000 0.000 1.341 134 N HN 0.000 8.380 8.380 0.000 0.000 0.667