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 2k8y_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAMDPMIIRG IRGARINNEI FNLGLKFQIL NADVVATKKH VLHAINQAKT DATA SEQUENCE KKPIAKSFWM EILVRASGQR QIHEAIKIIG AKDGNVCLIC EDEETFRKIY DATA SEQUENCE ELIGGEIDDS VLEINEDKER LIREIFKIRG FGNVVERVLE KIALIELKKE 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 3.966 3.960 0.011 0.000 0.244 1 G C 0.000 174.911 174.900 0.018 0.000 0.946 1 G CA 0.000 45.108 45.100 0.014 0.000 0.502 2 A N -0.225 122.605 122.820 0.017 0.000 2.556 2 A HA 0.283 4.613 4.320 0.017 0.000 0.294 2 A C -1.249 176.343 177.584 0.014 0.000 1.091 2 A CA -0.113 51.935 52.037 0.019 0.000 0.704 2 A CB 1.179 20.197 19.000 0.029 0.000 1.300 2 A HN -0.155 8.004 8.150 0.014 0.000 0.406 3 M N 0.227 119.834 119.600 0.013 0.000 2.875 3 M HA 0.054 4.540 4.480 0.009 0.000 0.403 3 M C -1.449 174.857 176.300 0.010 0.000 1.304 3 M CA -0.017 55.289 55.300 0.010 0.000 0.854 3 M CB 1.010 33.615 32.600 0.007 0.000 1.415 3 M HN 0.249 8.547 8.290 0.014 0.000 0.505 4 D N -1.190 119.218 120.400 0.014 0.000 3.133 4 D HA -0.141 4.511 4.640 0.020 0.000 0.239 4 D C -1.239 175.071 176.300 0.016 0.000 1.136 4 D CA 0.221 54.230 54.000 0.015 0.000 0.898 4 D CB -0.658 40.146 40.800 0.007 0.000 0.959 4 D HN -0.018 8.362 8.370 0.017 0.000 0.415 5 P HA -0.159 4.272 4.420 0.018 0.000 0.214 5 P C -0.126 177.195 177.300 0.035 0.000 1.162 5 P CA 1.383 64.496 63.100 0.023 0.000 0.879 5 P CB 0.297 32.008 31.700 0.019 0.000 0.786 6 M N -3.543 116.087 119.600 0.050 0.000 2.527 6 M HA 0.098 4.631 4.480 0.090 0.000 0.283 6 M C -0.594 175.740 176.300 0.056 0.000 1.188 6 M CA -2.181 53.169 55.300 0.083 0.000 0.941 6 M CB 1.247 33.929 32.600 0.137 0.000 1.498 6 M HN -0.719 7.598 8.290 0.045 0.000 0.510 7 I N 1.698 122.305 120.570 0.061 0.000 2.307 7 I HA 0.046 4.183 4.170 -0.054 0.000 0.287 7 I C -1.903 174.188 176.117 -0.042 0.000 1.054 7 I CA -0.209 61.073 61.300 -0.030 0.000 1.218 7 I CB -0.492 37.467 38.000 -0.069 0.000 1.398 7 I HN 0.366 8.646 8.210 0.117 0.000 0.475 8 I N 8.406 128.946 120.570 -0.049 0.000 2.339 8 I HA 0.739 5.184 4.170 0.001 -0.274 0.290 8 I C -0.559 175.499 176.117 -0.097 0.000 0.994 8 I CA -1.420 59.864 61.300 -0.028 0.000 1.191 8 I CB 1.316 39.333 38.000 0.028 0.000 1.343 8 I HN 0.004 8.188 8.210 -0.045 0.000 0.458 9 R N 6.248 126.674 120.500 -0.124 0.000 2.744 9 R HA 0.421 4.696 4.340 -0.108 0.000 0.279 9 R C -1.310 175.006 176.300 0.027 0.000 0.977 9 R CA -2.602 53.416 56.100 -0.137 0.000 0.906 9 R CB 4.534 34.562 30.300 -0.453 0.000 1.197 9 R HN 0.284 8.512 8.270 -0.070 0.000 0.463 10 G N 0.585 109.420 108.800 0.057 0.000 2.335 10 G HA2 0.701 4.722 3.960 0.103 0.000 0.314 10 G HA3 0.701 4.811 3.960 0.076 -0.104 0.314 10 G C -2.579 172.402 174.900 0.134 0.000 1.129 10 G CA -1.275 43.881 45.100 0.095 0.000 0.912 10 G HN 0.388 8.697 8.290 0.031 0.000 0.443 11 I N 4.285 124.947 120.570 0.153 0.000 2.582 11 I HA 0.741 5.191 4.170 0.173 -0.176 0.292 11 I C -2.680 173.503 176.117 0.111 0.000 1.066 11 I CA -2.413 58.988 61.300 0.168 0.000 1.053 11 I CB 3.943 42.086 38.000 0.239 0.000 1.241 11 I HN 0.110 8.404 8.210 0.141 0.000 0.421 12 R N 6.862 127.416 120.500 0.091 0.000 2.476 12 R HA 0.528 5.055 4.340 0.056 -0.154 0.305 12 R C -0.396 175.928 176.300 0.041 0.000 0.965 12 R CA -1.319 54.816 56.100 0.060 0.000 0.867 12 R CB 2.328 32.660 30.300 0.055 0.000 1.176 12 R HN 0.702 9.034 8.270 0.104 0.000 0.447 13 G N 2.353 111.168 108.800 0.025 0.000 2.176 13 G HA2 -0.374 3.589 3.960 0.004 0.000 0.232 13 G HA3 -0.374 3.587 3.960 0.002 0.000 0.232 13 G C -0.975 173.918 174.900 -0.013 0.000 0.986 13 G CA -0.177 44.926 45.100 0.005 0.000 0.643 13 G HN 0.654 8.814 8.290 0.028 0.147 0.522 14 A N 2.041 124.860 122.820 -0.002 0.000 2.545 14 A HA -0.092 4.384 4.320 -0.068 -0.197 0.297 14 A C -0.003 177.572 177.584 -0.015 0.000 1.340 14 A CA -0.552 51.472 52.037 -0.022 0.000 1.016 14 A CB -0.270 18.739 19.000 0.015 0.000 1.122 14 A HN -0.418 7.688 8.150 0.021 0.057 0.537 15 R N 5.314 125.794 120.500 -0.034 0.000 2.345 15 R HA -0.028 4.307 4.340 -0.009 0.000 0.331 15 R C -0.977 175.312 176.300 -0.017 0.000 1.067 15 R CA -0.840 55.247 56.100 -0.022 0.000 0.962 15 R CB 0.135 30.417 30.300 -0.030 0.000 0.987 15 R HN -0.148 8.089 8.270 -0.055 0.000 0.451 16 I N 4.552 125.124 120.570 0.004 0.000 2.587 16 I HA -0.198 3.984 4.170 0.019 0.000 0.284 16 I C -0.414 175.711 176.117 0.014 0.000 1.134 16 I CA -0.733 60.578 61.300 0.019 0.000 1.410 16 I CB -1.104 36.919 38.000 0.039 0.000 1.392 16 I HN 0.037 8.252 8.210 0.009 0.000 0.545 17 N N 7.171 125.879 118.700 0.014 0.000 2.469 17 N HA 0.126 4.875 4.740 0.015 0.000 0.286 17 N C -0.176 175.358 175.510 0.041 0.000 1.275 17 N CA -0.981 52.078 53.050 0.015 0.000 0.790 17 N CB 2.628 41.113 38.487 -0.004 0.000 1.446 17 N HN -0.267 8.121 8.380 0.013 0.000 0.501 18 N N -0.428 118.299 118.700 0.046 0.000 2.459 18 N HA -0.210 4.587 4.740 0.096 0.000 0.181 18 N C 1.581 177.157 175.510 0.110 0.000 1.046 18 N CA 1.880 54.978 53.050 0.081 0.000 0.904 18 N CB -0.280 38.245 38.487 0.063 0.000 0.964 18 N HN 0.575 8.973 8.380 0.031 0.000 0.444 19 E N 0.697 120.931 120.200 0.056 0.000 2.152 19 E HA -0.158 4.219 4.350 0.045 0.000 0.192 19 E C 1.914 178.521 176.600 0.012 0.000 0.983 19 E CA 2.122 58.540 56.400 0.030 0.000 0.818 19 E CB -0.552 29.143 29.700 -0.008 0.000 0.758 19 E HN 0.444 8.915 8.360 0.033 -0.091 0.467 20 I N -4.269 116.298 120.570 -0.006 0.000 2.399 20 I HA -0.389 3.636 4.170 -0.241 0.000 0.254 20 I C 0.069 176.146 176.117 -0.067 0.000 1.146 20 I CA 2.811 64.028 61.300 -0.139 0.000 1.412 20 I CB -0.431 37.477 38.000 -0.152 0.000 1.076 20 I HN -0.813 7.401 8.210 0.007 0.000 0.432 21 F N -1.944 118.066 119.950 0.100 0.000 2.619 21 F HA -0.015 4.891 4.527 0.631 0.000 0.293 21 F C 1.148 177.034 175.800 0.142 0.000 1.119 21 F CA 0.727 58.901 58.000 0.291 0.000 1.445 21 F CB 1.804 40.950 39.000 0.243 0.000 1.119 21 F HN -0.715 7.740 8.300 0.327 0.041 0.573 22 N N 1.056 119.789 118.700 0.056 0.000 2.494 22 N HA -0.152 4.564 4.740 -0.041 0.000 0.182 22 N C 1.146 176.606 175.510 -0.083 0.000 1.076 22 N CA 1.908 54.945 53.050 -0.022 0.000 0.908 22 N CB -0.207 38.295 38.487 0.024 0.000 0.967 22 N HN -0.386 7.881 8.380 0.102 0.174 0.449 23 L N -5.375 115.787 121.223 -0.102 0.000 2.554 23 L HA 0.275 4.565 4.340 -0.084 0.000 0.226 23 L C 1.110 177.914 176.870 -0.110 0.000 1.137 23 L CA -0.260 54.517 54.840 -0.106 0.000 0.863 23 L CB -1.123 40.859 42.059 -0.129 0.000 0.985 23 L HN -0.663 7.457 8.230 -0.098 0.050 0.451 24 G N -0.327 108.373 108.800 -0.166 0.000 2.212 24 G HA2 -0.403 3.352 3.960 -0.342 0.000 0.267 24 G HA3 -0.403 3.461 3.960 -0.161 0.000 0.267 24 G C 0.256 175.106 174.900 -0.083 0.000 1.002 24 G CA 1.272 46.259 45.100 -0.188 0.000 0.729 24 G HN -0.599 7.490 8.290 -0.217 0.071 0.517 25 L N -3.616 117.596 121.223 -0.020 0.000 2.479 25 L HA 0.018 4.359 4.340 0.002 0.000 0.249 25 L C 0.170 177.070 176.870 0.049 0.000 1.178 25 L CA -1.016 53.834 54.840 0.017 0.000 0.811 25 L CB 0.737 42.787 42.059 -0.015 0.000 1.187 25 L HN -0.602 7.554 8.230 -0.030 0.056 0.480 26 K N 1.327 121.716 120.400 -0.018 0.000 2.231 26 K HA 0.126 4.199 4.320 -0.411 0.000 0.275 26 K C -1.401 174.767 176.600 -0.720 0.000 1.105 26 K CA -0.149 55.983 56.287 -0.258 0.000 0.931 26 K CB -0.765 31.866 32.500 0.218 0.000 1.296 26 K HN 0.401 8.663 8.250 0.020 0.000 0.446 27 F N -0.249 118.929 119.950 -1.287 0.000 2.645 27 F HA 0.857 4.798 4.527 -1.201 -0.135 0.310 27 F C -2.280 173.045 175.800 -0.792 0.000 1.102 27 F CA -2.634 54.753 58.000 -1.021 0.000 0.952 27 F CB 3.321 42.106 39.000 -0.359 0.000 1.326 27 F HN -0.480 7.174 8.300 -1.077 0.000 0.456 28 Q N 0.345 119.911 119.800 -0.391 0.000 2.389 28 Q HA 0.357 4.486 4.340 -0.351 0.000 0.277 28 Q C -2.639 173.435 176.000 0.123 0.000 1.082 28 Q CA -1.765 53.983 55.803 -0.091 0.000 0.810 28 Q CB 4.922 33.842 28.738 0.302 0.000 1.374 28 Q HN 0.472 8.641 8.270 -0.169 0.000 0.422 29 I N 3.655 124.298 120.570 0.122 0.000 2.478 29 I HA 0.739 5.212 4.170 0.185 -0.191 0.287 29 I C -1.530 174.655 176.117 0.113 0.000 1.042 29 I CA -1.124 60.277 61.300 0.170 0.000 1.067 29 I CB 1.863 39.998 38.000 0.225 0.000 1.233 29 I HN 0.344 8.578 8.210 0.039 0.000 0.431 30 L N 1.494 122.785 121.223 0.113 0.000 2.235 30 L HA 0.539 4.928 4.340 0.081 0.000 0.260 30 L C -1.987 174.943 176.870 0.101 0.000 1.025 30 L CA -2.572 52.326 54.840 0.097 0.000 0.836 30 L CB 2.111 44.227 42.059 0.095 0.000 1.395 30 L HN 0.013 8.320 8.230 0.128 0.000 0.443 31 N N -0.655 118.103 118.700 0.096 0.000 2.420 31 N HA -0.069 4.714 4.740 0.071 0.000 0.262 31 N C 0.786 176.354 175.510 0.097 0.000 1.144 31 N CA -0.256 52.843 53.050 0.081 0.000 0.952 31 N CB 0.627 39.148 38.487 0.058 0.000 1.081 31 N HN -0.124 8.219 8.380 0.100 0.097 0.480 32 A N 6.368 129.240 122.820 0.087 0.000 2.238 32 A HA -0.019 4.368 4.320 0.112 0.000 0.208 32 A C 0.248 177.873 177.584 0.068 0.000 1.177 32 A CA 1.363 53.454 52.037 0.090 0.000 0.804 32 A CB -0.073 18.978 19.000 0.085 0.000 0.823 32 A HN 0.193 8.390 8.150 0.079 0.000 0.482 33 D N -2.242 118.186 120.400 0.047 0.000 2.194 33 D HA -0.109 4.545 4.640 0.022 0.000 0.204 33 D C 1.787 178.088 176.300 0.001 0.000 0.964 33 D CA 2.759 56.771 54.000 0.020 0.000 0.846 33 D CB 0.849 41.652 40.800 0.004 0.000 0.962 33 D HN -0.315 8.309 8.370 0.048 -0.226 0.490 34 V N -6.140 113.779 119.914 0.007 0.000 3.647 34 V HA 0.120 4.163 4.120 -0.128 0.000 0.279 34 V C -0.580 175.580 176.094 0.110 0.000 1.314 34 V CA 0.202 62.471 62.300 -0.051 0.000 1.125 34 V CB 0.679 32.409 31.823 -0.155 0.000 0.907 34 V HN -0.967 7.246 8.190 0.039 0.000 0.434 35 V N -0.423 119.590 119.914 0.164 0.000 2.614 35 V HA -0.180 4.195 4.120 0.424 0.000 0.291 35 V C -0.455 175.707 176.094 0.114 0.000 1.049 35 V CA -0.655 61.794 62.300 0.248 0.000 1.038 35 V CB 0.919 32.884 31.823 0.236 0.000 0.980 35 V HN -0.784 7.417 8.190 0.120 0.061 0.481 36 A N 7.549 130.384 122.820 0.026 0.000 1.832 36 A HA -0.121 4.197 4.320 -0.004 0.000 0.214 36 A C -0.980 176.633 177.584 0.048 0.000 1.242 36 A CA 2.061 54.089 52.037 -0.014 0.000 0.603 36 A CB 0.777 19.704 19.000 -0.121 0.000 0.902 36 A HN 0.233 8.335 8.150 -0.080 0.000 0.455 37 T N -8.614 105.995 114.554 0.091 0.000 2.681 37 T HA 0.429 4.950 4.350 0.076 -0.126 0.296 37 T C 1.185 175.956 174.700 0.119 0.000 1.157 37 T CA -1.945 60.207 62.100 0.087 0.000 1.025 37 T CB 2.870 71.768 68.868 0.051 0.000 1.441 37 T HN -0.756 7.558 8.240 0.124 0.000 0.504 38 K N -0.088 120.359 120.400 0.078 0.000 2.113 38 K HA -0.414 3.949 4.320 0.071 0.000 0.208 38 K C 2.049 178.693 176.600 0.073 0.000 1.047 38 K CA 4.000 60.327 56.287 0.066 0.000 0.928 38 K CB -0.616 31.906 32.500 0.038 0.000 0.716 38 K HN 0.376 8.662 8.250 0.060 0.000 0.446 39 K N -2.684 117.758 120.400 0.070 0.000 2.211 39 K HA -0.310 4.045 4.320 0.059 0.000 0.204 39 K C 2.186 178.847 176.600 0.102 0.000 1.047 39 K CA 2.454 58.780 56.287 0.065 0.000 0.935 39 K CB -0.601 31.918 32.500 0.032 0.000 0.728 39 K HN -0.146 8.127 8.250 0.060 0.013 0.452 40 H N -0.668 118.404 119.070 0.004 0.000 2.299 40 H HA -0.239 4.285 4.556 -0.053 0.000 0.302 40 H C 1.813 177.169 175.328 0.047 0.000 1.078 40 H CA 3.151 59.197 56.048 -0.004 0.000 1.323 40 H CB 0.481 30.241 29.762 -0.003 0.000 1.381 40 H HN -0.675 7.578 8.280 0.190 0.142 0.498 41 V N -0.696 119.183 119.914 -0.058 0.000 2.270 41 V HA -0.412 3.556 4.120 -0.253 0.000 0.245 41 V C 1.800 177.865 176.094 -0.049 0.000 1.043 41 V CA 4.792 67.027 62.300 -0.109 0.000 1.014 41 V CB -0.091 31.730 31.823 -0.002 0.000 0.645 41 V HN -0.790 7.442 8.190 0.069 0.000 0.447 42 L N -2.934 118.297 121.223 0.013 0.000 2.127 42 L HA -0.351 3.992 4.340 0.005 0.000 0.211 42 L C 1.531 178.403 176.870 0.004 0.000 1.089 42 L CA 3.915 58.764 54.840 0.016 0.000 0.757 42 L CB -1.464 40.617 42.059 0.036 0.000 0.899 42 L HN 0.067 8.317 8.230 0.033 0.000 0.434 43 H N 0.531 119.562 119.070 -0.065 0.000 2.321 43 H HA -0.265 4.257 4.556 -0.056 0.000 0.300 43 H C 1.328 176.586 175.328 -0.117 0.000 1.087 43 H CA 3.773 59.776 56.048 -0.074 0.000 1.319 43 H CB 0.014 29.743 29.762 -0.055 0.000 1.379 43 H HN -0.492 7.847 8.280 0.127 0.017 0.501 44 A N -1.770 120.959 122.820 -0.152 0.000 1.930 44 A HA -0.302 3.857 4.320 -0.269 0.000 0.217 44 A C 2.012 179.418 177.584 -0.296 0.000 1.175 44 A CA 2.931 54.824 52.037 -0.240 0.000 0.627 44 A CB -0.539 18.323 19.000 -0.231 0.000 0.815 44 A HN -0.532 7.471 8.150 -0.068 0.106 0.443 45 I N -1.935 118.484 120.570 -0.252 0.000 2.163 45 I HA -0.627 3.243 4.170 -0.500 0.000 0.243 45 I C 1.747 177.722 176.117 -0.237 0.000 1.085 45 I CA 4.222 65.344 61.300 -0.296 0.000 1.347 45 I CB -0.382 37.534 38.000 -0.141 0.000 1.044 45 I HN -0.045 8.058 8.210 -0.180 0.000 0.408 46 N N -1.754 116.835 118.700 -0.186 0.000 2.223 46 N HA -0.281 4.410 4.740 -0.081 0.000 0.185 46 N C 2.374 177.758 175.510 -0.211 0.000 1.016 46 N CA 2.853 55.809 53.050 -0.157 0.000 0.863 46 N CB -0.223 38.176 38.487 -0.147 0.000 0.983 46 N HN -0.431 7.772 8.380 -0.177 0.071 0.429 47 Q N -0.943 118.668 119.800 -0.315 0.000 2.119 47 Q HA -0.277 3.913 4.340 -0.251 0.000 0.201 47 Q C 2.076 177.943 176.000 -0.221 0.000 0.972 47 Q CA 2.283 57.916 55.803 -0.283 0.000 0.847 47 Q CB -0.773 27.777 28.738 -0.314 0.000 0.903 47 Q HN 0.017 7.951 8.270 -0.371 0.113 0.433 48 A N -1.486 121.154 122.820 -0.300 0.000 2.015 48 A HA -0.071 4.253 4.320 -0.276 -0.170 0.219 48 A C 1.809 179.340 177.584 -0.087 0.000 1.163 48 A CA 2.074 53.898 52.037 -0.355 0.000 0.646 48 A CB -0.510 17.960 19.000 -0.883 0.000 0.806 48 A HN -0.494 7.362 8.150 -0.359 0.079 0.448 49 K N -4.016 116.395 120.400 0.018 0.000 2.167 49 K HA -0.091 4.384 4.320 0.259 0.000 0.203 49 K C 1.263 177.874 176.600 0.018 0.000 1.052 49 K CA 1.929 58.289 56.287 0.122 0.000 0.956 49 K CB 0.250 32.800 32.500 0.083 0.000 0.735 49 K HN -0.483 7.578 8.250 -0.079 0.142 0.451 50 T N -2.353 112.181 114.554 -0.034 0.000 3.004 50 T HA -0.009 4.324 4.350 -0.028 0.000 0.243 50 T C 0.157 174.833 174.700 -0.041 0.000 1.020 50 T CA 1.249 63.324 62.100 -0.041 0.000 1.145 50 T CB 1.495 70.328 68.868 -0.058 0.000 0.876 50 T HN -0.583 7.618 8.240 -0.065 0.000 0.449 51 K N 2.529 122.894 120.400 -0.058 0.000 2.413 51 K HA 0.316 4.612 4.320 -0.040 0.000 0.257 51 K C -2.035 174.530 176.600 -0.058 0.000 0.946 51 K CA -1.747 54.508 56.287 -0.054 0.000 0.823 51 K CB 1.480 33.942 32.500 -0.063 0.000 1.109 51 K HN -0.249 7.954 8.250 -0.078 0.000 0.427 52 K N 6.328 126.705 120.400 -0.038 0.000 2.300 52 K HA 0.515 5.113 4.320 -0.054 -0.309 0.264 52 K C -0.843 175.736 176.600 -0.035 0.000 1.083 52 K CA -2.043 54.223 56.287 -0.036 0.000 0.958 52 K CB -0.818 31.674 32.500 -0.012 0.000 1.318 52 K HN 0.472 8.705 8.250 -0.029 0.000 0.448 53 P HA -0.079 4.323 4.420 -0.031 0.000 0.203 53 P C -0.712 176.570 177.300 -0.029 0.000 1.211 53 P CA 1.622 64.700 63.100 -0.037 0.000 0.913 53 P CB 0.376 32.049 31.700 -0.045 0.000 0.745 54 I N -8.105 112.445 120.570 -0.034 0.000 4.245 54 I HA 0.336 4.494 4.170 -0.021 0.000 0.352 54 I C -1.227 174.869 176.117 -0.035 0.000 1.298 54 I CA -1.360 59.924 61.300 -0.028 0.000 1.147 54 I CB -0.211 37.775 38.000 -0.023 0.000 1.880 54 I HN -0.350 7.834 8.210 -0.043 0.000 0.665 55 A N 1.535 124.329 122.820 -0.044 0.000 2.313 55 A HA 0.020 4.302 4.320 -0.064 0.000 0.261 55 A C 0.455 178.019 177.584 -0.034 0.000 1.090 55 A CA -0.358 51.647 52.037 -0.054 0.000 0.807 55 A CB 1.141 20.098 19.000 -0.072 0.000 1.055 55 A HN -0.401 7.722 8.150 -0.045 0.000 0.492 56 K N -1.065 119.312 120.400 -0.038 0.000 2.001 56 K HA -0.133 4.182 4.320 -0.009 0.000 0.208 56 K C -0.268 176.346 176.600 0.025 0.000 1.048 56 K CA 1.531 57.811 56.287 -0.012 0.000 0.932 56 K CB -0.244 32.242 32.500 -0.024 0.000 0.715 56 K HN 0.308 8.522 8.250 -0.060 0.000 0.437 57 S N -4.111 111.611 115.700 0.036 0.000 2.671 57 S HA 0.193 4.723 4.470 0.100 0.000 0.277 57 S C -0.717 173.936 174.600 0.089 0.000 1.165 57 S CA -1.299 56.959 58.200 0.097 0.000 0.822 57 S CB 1.690 64.981 63.200 0.151 0.000 1.150 57 S HN -0.682 7.634 8.310 0.009 0.000 0.479 58 F N 4.220 124.160 119.950 -0.017 0.000 2.051 58 F HA -0.167 4.273 4.527 -0.145 0.000 0.296 58 F C 0.521 176.216 175.800 -0.175 0.000 1.122 58 F CA 4.136 62.047 58.000 -0.149 0.000 1.201 58 F CB 0.252 39.093 39.000 -0.265 0.000 0.978 58 F HN 0.366 8.837 8.300 0.284 0.000 0.472 59 W N -3.493 117.849 121.300 0.069 0.000 2.374 59 W HA -0.281 4.292 4.660 -0.144 0.000 0.288 59 W C 1.558 177.998 176.519 -0.133 0.000 1.218 59 W CA 3.278 60.590 57.345 -0.055 0.000 1.245 59 W CB -0.715 28.751 29.460 0.010 0.000 1.126 59 W HN -0.244 8.190 8.180 0.423 0.000 0.545 60 M N -4.436 115.222 119.600 0.097 0.000 2.476 60 M HA -0.270 4.211 4.480 0.000 0.000 0.262 60 M C 1.549 177.805 176.300 -0.072 0.000 1.079 60 M CA 0.794 56.095 55.300 0.003 0.000 1.104 60 M CB -1.864 30.739 32.600 0.005 0.000 1.409 60 M HN -0.264 8.096 8.290 0.154 0.022 0.467 61 E N 0.690 120.807 120.200 -0.138 0.000 2.112 61 E HA -0.296 3.969 4.350 -0.141 0.000 0.190 61 E C 2.417 178.874 176.600 -0.239 0.000 0.979 61 E CA 2.448 58.729 56.400 -0.199 0.000 0.814 61 E CB 0.204 29.749 29.700 -0.259 0.000 0.762 61 E HN -0.467 7.655 8.360 -0.142 0.152 0.460 62 I N -1.135 119.248 120.570 -0.312 0.000 2.127 62 I HA -0.435 3.671 4.170 -0.348 -0.145 0.241 62 I C 2.095 178.117 176.117 -0.158 0.000 1.075 62 I CA 3.804 64.933 61.300 -0.286 0.000 1.334 62 I CB 0.035 37.873 38.000 -0.269 0.000 1.040 62 I HN -0.567 7.335 8.210 -0.354 0.096 0.405 63 L N -4.958 116.213 121.223 -0.086 0.000 2.129 63 L HA -0.259 4.065 4.340 -0.026 0.000 0.212 63 L C 1.539 178.389 176.870 -0.034 0.000 1.087 63 L CA 3.436 58.255 54.840 -0.036 0.000 0.757 63 L CB -1.480 40.577 42.059 -0.004 0.000 0.896 63 L HN -0.617 7.571 8.230 -0.070 0.000 0.434 64 V N -4.619 115.257 119.914 -0.063 0.000 2.591 64 V HA 0.012 4.125 4.120 -0.012 0.000 0.249 64 V C 1.950 178.010 176.094 -0.057 0.000 1.053 64 V CA 2.374 64.646 62.300 -0.046 0.000 1.068 64 V CB -0.060 31.728 31.823 -0.058 0.000 0.689 64 V HN -0.391 7.611 8.190 -0.090 0.134 0.462 65 R N 0.375 120.813 120.500 -0.103 0.000 2.066 65 R HA -0.255 4.030 4.340 -0.092 0.000 0.232 65 R C 2.408 178.646 176.300 -0.103 0.000 1.131 65 R CA 1.772 57.804 56.100 -0.113 0.000 0.955 65 R CB -1.397 28.802 30.300 -0.168 0.000 0.851 65 R HN -0.621 7.477 8.270 -0.129 0.094 0.432 66 A N -1.549 121.187 122.820 -0.140 0.000 2.070 66 A HA -0.133 4.048 4.320 -0.232 0.000 0.220 66 A C 0.406 177.893 177.584 -0.162 0.000 1.159 66 A CA 2.584 54.494 52.037 -0.212 0.000 0.656 66 A CB -0.663 18.106 19.000 -0.385 0.000 0.800 66 A HN -0.530 7.533 8.150 -0.144 0.000 0.453 67 S N -5.253 110.428 115.700 -0.032 0.000 2.597 67 S HA -0.054 4.488 4.470 0.120 0.000 0.224 67 S C 0.141 174.759 174.600 0.030 0.000 0.955 67 S CA -0.335 57.925 58.200 0.100 0.000 0.933 67 S CB 0.531 63.873 63.200 0.236 0.000 0.788 67 S HN -0.745 7.511 8.310 -0.014 0.045 0.488 68 G N 2.302 111.068 108.800 -0.057 0.000 2.255 68 G HA2 -0.372 3.561 3.960 -0.046 0.000 0.239 68 G HA3 -0.372 3.585 3.960 -0.006 0.000 0.239 68 G C -1.750 173.144 174.900 -0.010 0.000 1.083 68 G CA -0.232 44.851 45.100 -0.029 0.000 0.826 68 G HN -0.234 7.922 8.290 -0.101 0.073 0.493 69 Q N -4.893 114.892 119.800 -0.024 0.000 2.449 69 Q HA -0.608 3.800 4.340 -0.043 -0.094 0.300 69 Q C -1.722 174.272 176.000 -0.010 0.000 1.317 69 Q CA 0.876 56.662 55.803 -0.028 0.000 0.836 69 Q CB -1.610 27.109 28.738 -0.032 0.000 0.935 69 Q HN -0.398 7.849 8.270 -0.037 0.000 0.305 70 R N 3.195 123.689 120.500 -0.010 0.000 3.228 70 R HA 0.296 4.642 4.340 0.010 0.000 0.229 70 R C -1.572 174.719 176.300 -0.015 0.000 1.583 70 R CA -2.141 53.961 56.100 0.003 0.000 1.035 70 R CB 2.377 32.693 30.300 0.026 0.000 1.696 70 R HN -0.088 8.060 8.270 -0.023 0.109 0.523 71 Q N -2.885 116.908 119.800 -0.010 0.000 2.416 71 Q HA 0.382 4.689 4.340 -0.055 0.000 0.279 71 Q C 1.302 177.267 176.000 -0.059 0.000 1.101 71 Q CA -1.714 54.065 55.803 -0.040 0.000 0.830 71 Q CB 2.277 31.000 28.738 -0.025 0.000 1.402 71 Q HN 0.007 8.282 8.270 0.008 0.000 0.445 72 I N 2.401 122.888 120.570 -0.139 0.000 2.151 72 I HA -0.477 3.633 4.170 -0.100 0.000 0.243 72 I C 2.210 178.267 176.117 -0.102 0.000 1.080 72 I CA 3.777 64.979 61.300 -0.162 0.000 1.339 72 I CB -0.218 37.628 38.000 -0.257 0.000 1.039 72 I HN 0.489 8.600 8.210 -0.165 0.000 0.409 73 H N -1.677 117.387 119.070 -0.010 0.000 2.270 73 H HA -0.272 4.275 4.556 -0.015 0.000 0.299 73 H C 2.499 177.825 175.328 -0.002 0.000 1.077 73 H CA 3.710 59.752 56.048 -0.009 0.000 1.294 73 H CB -0.525 29.233 29.762 -0.007 0.000 1.371 73 H HN -0.041 8.033 8.280 -0.344 0.000 0.491 74 E N -0.599 119.678 120.200 0.128 0.000 2.033 74 E HA -0.357 4.038 4.350 0.075 0.000 0.199 74 E C 2.123 178.760 176.600 0.061 0.000 1.011 74 E CA 3.069 59.516 56.400 0.078 0.000 0.815 74 E CB -0.878 28.858 29.700 0.061 0.000 0.755 74 E HN 0.182 8.623 8.360 0.134 0.000 0.451 75 A N -1.285 121.564 122.820 0.049 0.000 1.972 75 A HA -0.273 4.092 4.320 0.075 0.000 0.219 75 A C 2.182 179.795 177.584 0.049 0.000 1.169 75 A CA 3.054 55.122 52.037 0.052 0.000 0.635 75 A CB -0.632 18.386 19.000 0.030 0.000 0.810 75 A HN -0.029 8.143 8.150 0.036 0.000 0.446 76 I N -2.478 118.115 120.570 0.038 0.000 2.315 76 I HA -0.590 3.597 4.170 0.029 0.000 0.248 76 I C 2.183 178.321 176.117 0.036 0.000 1.117 76 I CA 3.714 65.034 61.300 0.033 0.000 1.404 76 I CB -0.165 37.852 38.000 0.027 0.000 1.071 76 I HN -0.315 7.905 8.210 0.037 0.013 0.419 77 K N -0.423 120.002 120.400 0.041 0.000 2.025 77 K HA -0.267 4.066 4.320 0.022 0.000 0.207 77 K C 1.808 178.422 176.600 0.023 0.000 1.049 77 K CA 3.032 59.337 56.287 0.029 0.000 0.933 77 K CB 0.044 32.562 32.500 0.029 0.000 0.714 77 K HN -0.644 7.545 8.250 0.051 0.091 0.438 78 I N -1.631 118.959 120.570 0.034 0.000 2.130 78 I HA -0.297 3.875 4.170 0.004 0.000 0.234 78 I C 1.659 177.791 176.117 0.025 0.000 1.067 78 I CA 3.124 64.440 61.300 0.027 0.000 1.339 78 I CB 0.883 38.920 38.000 0.063 0.000 1.073 78 I HN -0.137 8.100 8.210 0.045 0.000 0.405 79 I N -7.665 112.947 120.570 0.069 0.000 3.707 79 I HA 0.504 4.708 4.170 0.057 0.000 0.330 79 I C -0.229 175.936 176.117 0.079 0.000 1.572 79 I CA -1.603 59.752 61.300 0.092 0.000 1.104 79 I CB 0.035 38.160 38.000 0.208 0.000 1.240 79 I HN -0.308 7.860 8.210 0.085 0.093 0.475 80 G N 1.217 110.049 108.800 0.054 0.000 2.621 80 G HA2 0.113 4.100 3.960 0.045 0.000 0.271 80 G HA3 0.113 4.231 3.960 0.032 -0.139 0.271 80 G C -0.960 173.968 174.900 0.047 0.000 1.236 80 G CA -0.947 44.179 45.100 0.044 0.000 0.958 80 G HN -0.623 7.632 8.290 0.045 0.062 0.512 81 A N -1.441 121.406 122.820 0.045 0.000 2.425 81 A HA 0.009 4.369 4.320 0.067 0.000 0.249 81 A C -1.170 176.439 177.584 0.041 0.000 1.084 81 A CA 0.456 52.526 52.037 0.056 0.000 0.781 81 A CB 0.472 19.515 19.000 0.071 0.000 1.019 81 A HN 0.197 8.367 8.150 0.035 0.000 0.490 82 K N 3.571 123.997 120.400 0.043 0.000 2.546 82 K HA 0.221 4.556 4.320 0.025 0.000 0.264 82 K C -1.483 175.135 176.600 0.031 0.000 0.937 82 K CA -1.806 54.499 56.287 0.030 0.000 0.833 82 K CB 2.599 35.113 32.500 0.023 0.000 1.378 82 K HN -0.249 8.033 8.250 0.052 0.000 0.432 83 D N 0.191 120.604 120.400 0.022 0.000 2.382 83 D HA -0.050 4.796 4.640 0.020 -0.195 0.240 83 D C 0.786 177.096 176.300 0.018 0.000 1.146 83 D CA 0.248 54.258 54.000 0.017 0.000 0.897 83 D CB 0.354 41.158 40.800 0.007 0.000 1.197 83 D HN -0.068 8.312 8.370 0.017 0.000 0.432 84 G N 0.861 109.671 108.800 0.017 0.000 2.936 84 G HA2 -0.360 3.609 3.960 0.014 0.000 0.237 84 G HA3 -0.360 3.611 3.960 0.018 0.000 0.237 84 G C -1.382 173.538 174.900 0.033 0.000 1.403 84 G CA -0.199 44.912 45.100 0.020 0.000 1.011 84 G HN 0.149 8.317 8.290 0.013 0.130 0.568 85 N N 4.885 123.607 118.700 0.036 0.000 2.439 85 N HA 0.216 5.156 4.740 0.055 -0.167 0.243 85 N C -1.446 174.099 175.510 0.058 0.000 1.088 85 N CA 0.073 53.152 53.050 0.048 0.000 0.940 85 N CB 0.532 39.043 38.487 0.040 0.000 1.180 85 N HN 0.122 8.520 8.380 0.029 0.000 0.505 86 V N 3.799 123.758 119.914 0.075 0.000 3.078 86 V HA 0.281 4.529 4.120 0.083 -0.079 0.311 86 V C -2.918 173.244 176.094 0.113 0.000 1.138 86 V CA -2.283 60.070 62.300 0.089 0.000 1.007 86 V CB 4.844 36.718 31.823 0.085 0.000 1.045 86 V HN 0.715 8.953 8.190 0.080 0.000 0.432 87 C N 5.529 124.901 119.300 0.120 0.000 2.281 87 C HA 0.442 4.976 4.460 0.123 0.000 0.325 87 C C -1.926 173.156 174.990 0.154 0.000 1.282 87 C CA -2.363 56.732 59.018 0.129 0.000 1.640 87 C CB 0.428 28.241 27.740 0.122 0.000 2.288 87 C HN 0.496 8.795 8.230 0.115 0.000 0.507 88 L N 9.037 130.362 121.223 0.170 0.000 2.275 88 L HA 0.320 4.804 4.340 0.240 0.000 0.288 88 L C -2.118 174.852 176.870 0.167 0.000 1.046 88 L CA -1.069 53.902 54.840 0.217 0.000 0.805 88 L CB 1.759 44.023 42.059 0.343 0.000 1.193 88 L HN 0.566 8.885 8.230 0.148 0.000 0.426 89 I N 4.319 125.016 120.570 0.211 0.000 2.410 89 I HA 0.406 4.824 4.170 0.201 -0.127 0.286 89 I C -1.551 174.718 176.117 0.253 0.000 1.009 89 I CA -0.976 60.474 61.300 0.250 0.000 1.111 89 I CB 1.474 39.672 38.000 0.330 0.000 1.262 89 I HN 0.537 8.888 8.210 0.235 0.000 0.443 90 C N 7.043 126.497 119.300 0.257 0.000 3.241 90 C HA 0.509 5.001 4.460 0.052 0.000 0.312 90 C C -1.324 173.857 174.990 0.318 0.000 1.350 90 C CA -2.769 56.378 59.018 0.214 0.000 1.415 90 C CB 3.947 31.806 27.740 0.199 0.000 1.770 90 C HN 0.665 9.029 8.230 0.225 0.000 0.466 91 E N 2.228 122.621 120.200 0.322 0.000 2.099 91 E HA 0.115 4.626 4.350 0.268 0.000 0.191 91 E C -0.588 176.108 176.600 0.160 0.000 0.962 91 E CA 1.525 58.088 56.400 0.273 0.000 0.826 91 E CB 1.351 31.233 29.700 0.304 0.000 0.788 91 E HN 0.330 8.842 8.360 0.252 0.000 0.461 92 D N -0.515 119.970 120.400 0.141 0.000 2.256 92 D HA 0.232 4.926 4.640 0.091 0.000 0.246 92 D C 0.141 176.517 176.300 0.127 0.000 1.042 92 D CA -0.450 53.613 54.000 0.106 0.000 0.841 92 D CB 1.934 42.784 40.800 0.082 0.000 1.223 92 D HN -0.679 7.780 8.370 0.149 0.000 0.470 93 E N 2.861 123.130 120.200 0.115 0.000 2.209 93 E HA -0.477 4.016 4.350 0.239 0.000 0.196 93 E C 1.439 178.124 176.600 0.143 0.000 0.993 93 E CA 3.667 60.163 56.400 0.160 0.000 0.819 93 E CB -0.069 29.695 29.700 0.107 0.000 0.745 93 E HN 0.677 9.089 8.360 0.087 0.000 0.477 94 E N -0.804 119.443 120.200 0.080 0.000 2.072 94 E HA -0.227 4.136 4.350 0.021 0.000 0.190 94 E C 2.009 178.622 176.600 0.022 0.000 0.982 94 E CA 3.021 59.442 56.400 0.036 0.000 0.803 94 E CB -0.996 28.716 29.700 0.021 0.000 0.755 94 E HN 0.154 8.527 8.360 0.073 0.031 0.453 95 T N 3.064 117.646 114.554 0.047 0.000 2.821 95 T HA -0.318 4.016 4.350 -0.027 0.000 0.267 95 T C 1.497 176.219 174.700 0.036 0.000 1.046 95 T CA 4.697 66.810 62.100 0.021 0.000 1.139 95 T CB -0.481 68.411 68.868 0.041 0.000 0.871 95 T HN -0.376 7.830 8.240 0.066 0.074 0.454 96 F N 3.109 123.053 119.950 -0.012 0.000 2.134 96 F HA -0.407 4.124 4.527 0.007 0.000 0.299 96 F C 0.884 176.692 175.800 0.014 0.000 1.097 96 F CA 2.648 60.650 58.000 0.004 0.000 1.264 96 F CB -0.184 38.823 39.000 0.012 0.000 1.001 96 F HN -0.022 8.425 8.300 0.246 0.000 0.479 97 R N -0.787 119.546 120.500 -0.278 0.000 2.081 97 R HA -0.421 3.598 4.340 -0.536 0.000 0.235 97 R C 2.164 178.359 176.300 -0.175 0.000 1.131 97 R CA 3.202 59.118 56.100 -0.307 0.000 0.960 97 R CB -0.372 29.845 30.300 -0.139 0.000 0.856 97 R HN -0.356 7.893 8.270 -0.035 0.000 0.436 98 K N -1.043 119.277 120.400 -0.134 0.000 2.009 98 K HA -0.292 3.967 4.320 -0.102 0.000 0.210 98 K C 2.702 179.201 176.600 -0.170 0.000 1.049 98 K CA 2.789 58.999 56.287 -0.129 0.000 0.929 98 K CB -0.589 31.834 32.500 -0.129 0.000 0.714 98 K HN -0.308 7.794 8.250 -0.107 0.084 0.440 99 I N -1.284 119.158 120.570 -0.215 0.000 2.252 99 I HA -0.395 3.593 4.170 -0.303 0.000 0.245 99 I C 1.855 177.869 176.117 -0.172 0.000 1.102 99 I CA 1.923 63.074 61.300 -0.247 0.000 1.385 99 I CB -1.139 36.706 38.000 -0.259 0.000 1.064 99 I HN -0.396 7.695 8.210 -0.198 0.000 0.414 100 Y N 0.801 120.895 120.300 -0.344 0.000 2.139 100 Y HA -0.629 3.772 4.550 -0.248 0.000 0.282 100 Y C 1.958 177.733 175.900 -0.207 0.000 1.179 100 Y CA 4.315 62.217 58.100 -0.331 0.000 1.161 100 Y CB -0.123 37.989 38.460 -0.580 0.000 0.970 100 Y HN 0.063 8.205 8.280 -0.231 0.000 0.511 101 E N -2.429 117.691 120.200 -0.132 0.000 2.058 101 E HA -0.345 3.910 4.350 -0.158 0.000 0.194 101 E C 2.023 178.514 176.600 -0.181 0.000 0.997 101 E CA 2.704 59.017 56.400 -0.145 0.000 0.801 101 E CB -0.786 28.867 29.700 -0.077 0.000 0.746 101 E HN -0.457 7.850 8.360 -0.068 0.012 0.450 102 L N -4.210 116.916 121.223 -0.162 0.000 2.109 102 L HA -0.180 4.091 4.340 -0.114 0.000 0.207 102 L C 2.270 179.055 176.870 -0.141 0.000 1.086 102 L CA 1.245 56.004 54.840 -0.134 0.000 0.760 102 L CB -0.645 41.343 42.059 -0.119 0.000 0.910 102 L HN -0.681 7.454 8.230 -0.159 0.000 0.437 103 I N -9.501 110.965 120.570 -0.173 0.000 2.339 103 I HA 0.113 4.435 4.170 -0.095 -0.208 0.245 103 I C 0.756 176.757 176.117 -0.193 0.000 1.096 103 I CA 0.739 61.954 61.300 -0.143 0.000 1.408 103 I CB 1.002 38.946 38.000 -0.092 0.000 1.092 103 I HN -0.607 7.482 8.210 -0.203 0.000 0.423 104 G N 0.284 108.870 108.800 -0.356 0.000 2.883 104 G HA2 -0.393 3.181 3.960 -0.643 0.000 0.219 104 G HA3 -0.393 3.403 3.960 -0.274 0.000 0.219 104 G C -1.227 173.516 174.900 -0.261 0.000 0.908 104 G CA 0.169 45.032 45.100 -0.394 0.000 0.978 104 G HN -0.317 7.689 8.290 -0.473 0.000 0.365 105 G N 2.349 110.978 108.800 -0.285 0.000 2.706 105 G HA2 0.488 4.414 3.960 -0.057 0.000 0.307 105 G HA3 0.488 4.430 3.960 -0.030 0.000 0.307 105 G C -2.275 172.650 174.900 0.041 0.000 1.307 105 G CA -0.366 44.689 45.100 -0.075 0.000 0.790 105 G HN -0.331 7.631 8.290 -0.545 0.000 0.503 106 E N -0.066 120.191 120.200 0.095 0.000 2.179 106 E HA 0.365 4.829 4.350 0.191 0.000 0.275 106 E C -0.683 176.017 176.600 0.166 0.000 0.945 106 E CA -2.225 54.260 56.400 0.142 0.000 0.792 106 E CB 2.878 32.630 29.700 0.087 0.000 1.125 106 E HN 0.102 8.503 8.360 0.068 0.000 0.397 107 I N 5.710 126.395 120.570 0.192 0.000 2.452 107 I HA 0.180 4.642 4.170 0.194 -0.175 0.287 107 I C -0.184 175.996 176.117 0.104 0.000 1.079 107 I CA -1.284 60.116 61.300 0.168 0.000 1.387 107 I CB -1.015 37.081 38.000 0.161 0.000 1.404 107 I HN 0.359 8.686 8.210 0.196 0.000 0.522 108 D N 8.016 128.471 120.400 0.091 0.000 2.336 108 D HA 0.235 4.909 4.640 0.055 0.000 0.248 108 D C -0.256 176.078 176.300 0.057 0.000 1.326 108 D CA -0.305 53.734 54.000 0.065 0.000 0.973 108 D CB 2.125 42.960 40.800 0.059 0.000 1.255 108 D HN 0.383 8.707 8.370 0.105 0.109 0.558 109 D N 5.877 126.304 120.400 0.044 0.000 2.310 109 D HA -0.184 4.478 4.640 0.037 0.000 0.212 109 D C 1.569 177.890 176.300 0.034 0.000 0.965 109 D CA 3.040 57.060 54.000 0.034 0.000 0.879 109 D CB -0.018 40.793 40.800 0.020 0.000 0.921 109 D HN 0.431 8.825 8.370 0.041 0.000 0.510 110 S N -0.197 115.524 115.700 0.034 0.000 2.419 110 S HA -0.266 4.363 4.470 0.027 -0.143 0.233 110 S C 1.597 176.217 174.600 0.035 0.000 1.016 110 S CA 2.364 60.583 58.200 0.031 0.000 0.974 110 S CB -0.098 63.119 63.200 0.028 0.000 0.786 110 S HN -0.166 8.133 8.310 0.035 0.032 0.492 111 V N 0.189 120.128 119.914 0.042 0.000 2.759 111 V HA -0.290 3.854 4.120 0.040 0.000 0.256 111 V C -0.348 175.778 176.094 0.053 0.000 1.080 111 V CA 1.730 64.058 62.300 0.046 0.000 1.101 111 V CB 0.134 31.989 31.823 0.053 0.000 0.698 111 V HN -0.836 7.463 8.190 0.045 -0.082 0.477 112 L N -4.669 116.586 121.223 0.053 0.000 2.741 112 L HA 0.178 4.561 4.340 0.072 0.000 0.237 112 L C -0.039 176.859 176.870 0.046 0.000 1.178 112 L CA -0.713 54.162 54.840 0.058 0.000 0.973 112 L CB -0.762 41.331 42.059 0.056 0.000 1.255 112 L HN -0.636 7.461 8.230 0.048 0.161 0.498 113 E N -0.641 119.581 120.200 0.037 0.000 2.526 113 E HA -0.009 4.358 4.350 0.028 0.000 0.208 113 E C 0.006 176.621 176.600 0.023 0.000 0.997 113 E CA -0.268 56.149 56.400 0.028 0.000 0.961 113 E CB 1.549 31.263 29.700 0.023 0.000 1.030 113 E HN -0.518 7.696 8.360 0.037 0.168 0.483 114 I N -1.497 119.088 120.570 0.025 0.000 8.633 114 I HA -0.314 3.868 4.170 0.020 0.000 0.126 114 I C -2.817 173.309 176.117 0.016 0.000 1.860 114 I CA 0.713 62.024 61.300 0.018 0.000 2.037 114 I CB -0.550 37.457 38.000 0.011 0.000 3.867 114 I HN -0.108 8.121 8.210 0.031 0.000 0.169 115 N N 3.806 122.515 118.700 0.014 0.000 3.344 115 N HA 0.243 4.991 4.740 0.013 0.000 0.296 115 N C -0.822 174.695 175.510 0.011 0.000 1.571 115 N CA -0.783 52.274 53.050 0.013 0.000 0.844 115 N CB 1.748 40.243 38.487 0.013 0.000 1.718 115 N HN -0.205 8.183 8.380 0.013 0.000 0.589 116 E N -1.484 118.722 120.200 0.011 0.000 2.152 116 E HA -0.229 4.129 4.350 0.012 0.000 0.192 116 E C 1.139 177.742 176.600 0.005 0.000 0.983 116 E CA 3.159 59.565 56.400 0.010 0.000 0.818 116 E CB 0.040 29.745 29.700 0.010 0.000 0.758 116 E HN 0.433 8.799 8.360 0.011 0.000 0.467 117 D N -1.373 119.029 120.400 0.004 0.000 2.097 117 D HA -0.237 4.401 4.640 -0.003 0.000 0.195 117 D C 2.402 178.698 176.300 -0.006 0.000 0.989 117 D CA 3.308 57.307 54.000 -0.001 0.000 0.827 117 D CB -0.445 40.355 40.800 0.001 0.000 0.966 117 D HN 0.125 8.498 8.370 0.006 0.000 0.456 118 K N -1.496 118.903 120.400 -0.003 0.000 2.147 118 K HA -0.213 4.097 4.320 -0.017 0.000 0.205 118 K C 2.245 178.837 176.600 -0.013 0.000 1.049 118 K CA 2.394 58.677 56.287 -0.008 0.000 0.936 118 K CB -0.143 32.361 32.500 0.005 0.000 0.722 118 K HN -0.270 8.305 8.250 0.003 -0.323 0.446 119 E N -0.607 119.591 120.200 -0.003 0.000 2.031 119 E HA -0.374 3.979 4.350 0.005 0.000 0.193 119 E C 2.248 178.846 176.600 -0.003 0.000 0.994 119 E CA 3.271 59.672 56.400 0.003 0.000 0.800 119 E CB -0.040 29.667 29.700 0.012 0.000 0.752 119 E HN -0.449 7.750 8.360 0.001 0.162 0.447 120 R N -2.668 117.828 120.500 -0.006 0.000 2.090 120 R HA -0.218 4.122 4.340 -0.001 0.000 0.228 120 R C 2.770 179.052 176.300 -0.028 0.000 1.110 120 R CA 2.683 58.777 56.100 -0.010 0.000 0.973 120 R CB -0.328 29.968 30.300 -0.006 0.000 0.869 120 R HN -0.509 7.758 8.270 -0.005 0.000 0.440 121 L N -1.433 119.763 121.223 -0.044 0.000 2.156 121 L HA -0.087 4.213 4.340 -0.068 0.000 0.208 121 L C 1.467 178.256 176.870 -0.134 0.000 1.095 121 L CA 2.884 57.678 54.840 -0.076 0.000 0.770 121 L CB -0.377 41.639 42.059 -0.071 0.000 0.914 121 L HN -0.813 7.396 8.230 -0.035 0.000 0.439 122 I N -0.144 120.352 120.570 -0.122 0.000 2.286 122 I HA -0.531 3.399 4.170 -0.401 0.000 0.248 122 I C 1.680 177.740 176.117 -0.094 0.000 1.115 122 I CA 4.188 65.387 61.300 -0.169 0.000 1.392 122 I CB -0.225 37.768 38.000 -0.012 0.000 1.065 122 I HN 0.028 8.194 8.210 -0.074 0.000 0.418 123 R N -1.767 118.718 120.500 -0.025 0.000 2.189 123 R HA -0.287 4.090 4.340 0.063 0.000 0.218 123 R C 1.781 178.075 176.300 -0.010 0.000 1.074 123 R CA 2.943 59.053 56.100 0.015 0.000 0.991 123 R CB -0.848 29.466 30.300 0.023 0.000 0.883 123 R HN -0.585 7.643 8.270 -0.031 0.024 0.457 124 E N 0.983 121.150 120.200 -0.055 0.000 2.017 124 E HA -0.259 4.074 4.350 -0.029 0.000 0.193 124 E C 2.229 178.783 176.600 -0.076 0.000 0.997 124 E CA 2.826 59.191 56.400 -0.058 0.000 0.804 124 E CB -0.401 29.257 29.700 -0.070 0.000 0.757 124 E HN -0.692 7.549 8.360 -0.063 0.081 0.448 125 I N -3.787 116.674 120.570 -0.181 0.000 2.406 125 I HA -0.171 3.945 4.170 -0.090 0.000 0.249 125 I C 1.102 177.188 176.117 -0.052 0.000 1.122 125 I CA 2.400 63.585 61.300 -0.192 0.000 1.431 125 I CB -0.733 37.062 38.000 -0.342 0.000 1.087 125 I HN -0.691 7.370 8.210 -0.248 0.000 0.424 126 F N -3.869 116.083 119.950 0.004 0.000 2.387 126 F HA 0.042 4.578 4.527 0.016 0.000 0.294 126 F C 0.019 175.819 175.800 -0.001 0.000 1.093 126 F CA -1.064 56.938 58.000 0.004 0.000 1.420 126 F CB 0.747 39.740 39.000 -0.012 0.000 1.086 126 F HN -0.643 7.515 8.300 -0.235 0.000 0.531 127 K N -2.454 118.037 120.400 0.151 0.000 4.868 127 K HA -0.384 4.193 4.320 0.059 -0.222 0.324 127 K C -1.714 174.933 176.600 0.077 0.000 0.971 127 K CA 0.754 57.091 56.287 0.084 0.000 1.034 127 K CB -2.717 29.820 32.500 0.062 0.000 1.672 127 K HN -0.344 7.875 8.250 0.115 0.100 0.426 128 I N -0.065 120.547 120.570 0.070 0.000 2.436 128 I HA 0.053 4.243 4.170 0.032 0.000 0.289 128 I C -0.405 175.731 176.117 0.031 0.000 1.010 128 I CA -1.241 60.084 61.300 0.043 0.000 1.098 128 I CB 1.474 39.497 38.000 0.038 0.000 1.266 128 I HN -0.332 7.921 8.210 0.072 0.000 0.434 129 R N 9.415 129.928 120.500 0.022 0.000 2.220 129 R HA 0.094 4.461 4.340 0.045 0.000 0.340 129 R C -0.372 175.934 176.300 0.010 0.000 1.076 129 R CA -0.483 55.636 56.100 0.031 0.000 0.920 129 R CB -0.716 29.605 30.300 0.034 0.000 1.062 129 R HN 0.301 8.582 8.270 0.018 0.000 0.469 130 G N 4.837 113.649 108.800 0.020 0.000 2.503 130 G HA2 0.124 3.999 3.960 -0.141 0.000 0.305 130 G HA3 0.124 4.010 3.960 -0.122 0.000 0.305 130 G C -2.440 172.459 174.900 -0.001 0.000 1.575 130 G CA -0.215 44.842 45.100 -0.072 0.000 0.890 130 G HN -0.172 8.153 8.290 0.057 0.000 0.612 131 F N 0.083 120.031 119.950 -0.003 0.000 2.561 131 F HA 0.685 5.210 4.527 -0.003 0.000 0.384 131 F C -0.175 175.622 175.800 -0.006 0.000 1.131 131 F CA -1.222 56.776 58.000 -0.004 0.000 1.133 131 F CB 0.718 39.716 39.000 -0.003 0.000 1.506 131 F HN 0.162 8.065 8.300 -0.662 0.000 0.499 132 G N 0.234 109.186 108.800 0.253 0.000 2.536 132 G HA2 -0.458 3.611 3.960 0.182 0.000 0.277 132 G HA3 -0.458 3.520 3.960 0.031 0.000 0.277 132 G C -0.969 173.952 174.900 0.036 0.000 1.155 132 G CA 0.228 45.401 45.100 0.120 0.000 0.960 132 G HN 0.290 8.805 8.290 0.375 0.000 0.544 133 N N 4.126 122.815 118.700 -0.019 0.000 2.426 133 N HA 0.101 4.839 4.740 -0.003 0.000 0.257 133 N C 1.088 176.572 175.510 -0.043 0.000 1.002 133 N CA -1.404 51.633 53.050 -0.022 0.000 0.942 133 N CB 0.413 38.885 38.487 -0.026 0.000 1.112 133 N HN 0.025 8.374 8.380 -0.050 0.000 0.499 134 V N 6.223 126.121 119.914 -0.028 0.000 2.626 134 V HA -0.406 3.691 4.120 -0.038 0.000 0.252 134 V C 0.749 176.805 176.094 -0.063 0.000 1.067 134 V CA 2.493 64.772 62.300 -0.035 0.000 1.081 134 V CB 0.111 31.925 31.823 -0.014 0.000 0.686 134 V HN 0.729 8.912 8.190 -0.012 0.000 0.468 135 V N -0.599 119.281 119.914 -0.056 0.000 2.307 135 V HA -0.434 3.639 4.120 -0.078 0.000 0.245 135 V C 2.051 178.091 176.094 -0.091 0.000 1.045 135 V CA 4.408 66.669 62.300 -0.066 0.000 1.024 135 V CB -0.621 31.181 31.823 -0.035 0.000 0.651 135 V HN -0.833 7.504 8.190 -0.041 -0.172 0.449 136 E N -1.064 119.084 120.200 -0.086 0.000 2.072 136 E HA -0.398 3.886 4.350 -0.109 0.000 0.191 136 E C 2.447 178.976 176.600 -0.119 0.000 0.985 136 E CA 3.652 59.991 56.400 -0.102 0.000 0.801 136 E CB -0.449 29.197 29.700 -0.090 0.000 0.750 136 E HN -0.272 8.046 8.360 -0.070 0.000 0.452 137 R N -1.554 118.879 120.500 -0.113 0.000 2.092 137 R HA -0.139 4.305 4.340 -0.121 -0.177 0.231 137 R C 2.680 178.913 176.300 -0.111 0.000 1.119 137 R CA 1.755 57.788 56.100 -0.111 0.000 0.970 137 R CB -0.618 29.625 30.300 -0.097 0.000 0.864 137 R HN -0.600 7.523 8.270 -0.100 0.087 0.440 138 V N 0.656 120.490 119.914 -0.133 0.000 2.379 138 V HA -0.269 3.754 4.120 -0.162 0.000 0.245 138 V C 1.472 177.451 176.094 -0.192 0.000 1.044 138 V CA 3.134 65.318 62.300 -0.194 0.000 1.036 138 V CB -0.381 31.242 31.823 -0.334 0.000 0.664 138 V HN -0.143 7.970 8.190 -0.129 0.000 0.453 139 L N -0.355 120.748 121.223 -0.199 0.000 2.046 139 L HA -0.358 3.783 4.340 -0.331 0.000 0.208 139 L C 2.480 179.232 176.870 -0.196 0.000 1.077 139 L CA 3.578 58.242 54.840 -0.294 0.000 0.747 139 L CB -0.523 41.285 42.059 -0.419 0.000 0.896 139 L HN -0.671 7.447 8.230 -0.186 0.000 0.432 140 E N -1.664 118.450 120.200 -0.143 0.000 2.085 140 E HA -0.447 3.852 4.350 -0.085 0.000 0.194 140 E C 2.577 179.134 176.600 -0.071 0.000 0.994 140 E CA 3.140 59.483 56.400 -0.096 0.000 0.801 140 E CB -0.409 29.236 29.700 -0.093 0.000 0.743 140 E HN -0.129 8.143 8.360 -0.147 0.000 0.453 141 K N -1.366 118.988 120.400 -0.078 0.000 2.031 141 K HA -0.194 4.102 4.320 -0.040 0.000 0.205 141 K C 2.716 179.287 176.600 -0.049 0.000 1.049 141 K CA 2.850 59.104 56.287 -0.055 0.000 0.939 141 K CB 0.328 32.798 32.500 -0.050 0.000 0.717 141 K HN -0.642 7.550 8.250 -0.097 0.000 0.438 142 I N -6.018 114.511 120.570 -0.068 0.000 2.500 142 I HA -0.124 4.017 4.170 -0.048 0.000 0.252 142 I C 1.448 177.574 176.117 0.016 0.000 1.142 142 I CA 2.775 64.049 61.300 -0.044 0.000 1.451 142 I CB 0.098 38.057 38.000 -0.068 0.000 1.093 142 I HN -0.307 7.845 8.210 -0.097 0.000 0.430 143 A N -1.205 121.643 122.820 0.048 0.000 2.308 143 A HA 0.186 4.575 4.320 0.114 0.000 0.217 143 A C 0.688 178.293 177.584 0.035 0.000 1.216 143 A CA 0.505 52.607 52.037 0.108 0.000 0.864 143 A CB 0.058 19.195 19.000 0.228 0.000 0.902 143 A HN -0.067 8.054 8.150 -0.002 0.028 0.499 144 L N 0.021 121.246 121.223 0.004 0.000 2.017 144 L HA -0.340 3.996 4.340 -0.005 0.000 0.208 144 L C 1.294 178.162 176.870 -0.004 0.000 1.073 144 L CA 3.168 58.005 54.840 -0.005 0.000 0.745 144 L CB -0.128 41.922 42.059 -0.014 0.000 0.894 144 L HN -0.608 7.565 8.230 -0.006 0.054 0.432 145 I N -3.184 117.383 120.570 -0.005 0.000 2.353 145 I HA -0.375 3.790 4.170 -0.008 0.000 0.248 145 I C 1.303 177.413 176.117 -0.012 0.000 1.119 145 I CA 2.331 63.625 61.300 -0.009 0.000 1.417 145 I CB -0.341 37.653 38.000 -0.011 0.000 1.078 145 I HN -0.423 7.784 8.210 -0.006 0.000 0.421 146 E N -2.890 117.304 120.200 -0.010 0.000 2.472 146 E HA -0.199 4.130 4.350 -0.034 0.000 0.200 146 E C 0.218 176.806 176.600 -0.019 0.000 1.046 146 E CA 0.619 57.006 56.400 -0.022 0.000 0.871 146 E CB 0.021 29.706 29.700 -0.026 0.000 0.806 146 E HN -0.166 8.112 8.360 -0.001 0.082 0.533 147 L N -7.245 113.974 121.223 -0.007 0.000 4.639 147 L HA -0.324 4.013 4.340 -0.006 0.000 0.402 147 L C -1.343 175.526 176.870 -0.002 0.000 1.069 147 L CA 0.789 55.625 54.840 -0.007 0.000 1.105 147 L CB -2.053 39.998 42.059 -0.013 0.000 2.122 147 L HN -0.593 7.587 8.230 -0.002 0.049 0.662 148 K N -3.684 116.723 120.400 0.013 0.000 2.669 148 K HA 0.161 4.492 4.320 0.018 0.000 0.274 148 K C -1.175 175.474 176.600 0.081 0.000 1.057 148 K CA -0.682 55.621 56.287 0.026 0.000 1.001 148 K CB 1.450 33.956 32.500 0.011 0.000 1.384 148 K HN -0.485 7.777 8.250 0.020 0.000 0.418 149 K N 1.744 122.189 120.400 0.074 0.000 3.025 149 K HA -0.055 4.352 4.320 0.145 0.000 0.260 149 K C -1.154 175.549 176.600 0.171 0.000 1.023 149 K CA 0.230 56.575 56.287 0.097 0.000 1.194 149 K CB -1.091 31.401 32.500 -0.012 0.000 1.094 149 K HN 0.536 8.807 8.250 0.036 0.000 0.460 150 E N 0.000 120.332 120.200 0.220 0.000 2.725 150 E HA 0.000 4.429 4.350 0.132 0.000 0.291 150 E CA 0.000 56.480 56.400 0.134 0.000 0.976 150 E CB 0.000 29.726 29.700 0.043 0.000 0.812 150 E HN 0.000 8.409 8.360 0.224 0.085 0.440