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 2gya_1_F DATA FIRST_RESID 1 DATA SEQUENCE MQVILLDKVA NLGSLGDQVN VKAGYARNFL VPQGKAVPAT KKNIEFFEAR DATA SEQUENCE RAELEAKLAE VLAAANARAE KINALETVTI ASKAGDEGKL FGSIGTRDIA DATA SEQUENCE DAVTAAGVEV AKSEVRLPNG VLRTTGEHEV SFQVHSEVFA KVIVNVVAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 Q N 1.979 121.781 119.800 0.003 0.000 2.244 2 Q HA 0.453 4.793 4.340 -0.000 0.000 0.276 2 Q C -0.516 175.475 176.000 -0.015 0.000 1.122 2 Q CA 0.038 55.838 55.803 -0.005 0.000 0.920 2 Q CB 1.216 29.949 28.738 -0.009 0.000 1.186 2 Q HN 0.566 8.836 8.270 -0.000 0.000 0.393 3 V N 4.341 124.246 119.914 -0.016 0.000 3.040 3 V HA 0.495 4.615 4.120 -0.000 0.000 0.312 3 V C -1.018 175.050 176.094 -0.043 0.000 1.115 3 V CA -0.959 61.323 62.300 -0.031 0.000 0.998 3 V CB 2.154 33.970 31.823 -0.011 0.000 1.042 3 V HN 0.669 8.859 8.190 -0.000 0.000 0.433 4 I N 5.778 126.304 120.570 -0.074 0.000 2.291 4 I HA 0.317 4.487 4.170 -0.000 0.000 0.290 4 I C -0.275 175.812 176.117 -0.049 0.000 1.050 4 I CA -0.263 60.989 61.300 -0.080 0.000 1.245 4 I CB 0.988 38.893 38.000 -0.158 0.000 1.405 4 I HN 0.377 8.587 8.210 -0.000 0.000 0.478 5 L N 7.171 128.380 121.223 -0.024 0.000 2.433 5 L HA 0.164 4.504 4.340 -0.000 0.000 0.275 5 L C 0.912 177.781 176.870 -0.002 0.000 1.128 5 L CA 0.105 54.941 54.840 -0.006 0.000 0.875 5 L CB 0.574 42.635 42.059 0.003 0.000 1.171 5 L HN 0.701 8.931 8.230 -0.000 0.000 0.463 6 L N 1.473 122.700 121.223 0.006 0.000 2.500 6 L HA 0.104 4.444 4.340 -0.000 0.000 0.219 6 L C 1.216 178.100 176.870 0.024 0.000 1.057 6 L CA 0.081 54.933 54.840 0.020 0.000 0.854 6 L CB 0.046 42.124 42.059 0.032 0.000 1.078 6 L HN 0.583 8.813 8.230 -0.000 0.000 0.480 7 D N 0.761 121.174 120.400 0.021 0.000 2.089 7 D HA -0.048 4.592 4.640 -0.000 0.000 0.246 7 D C 0.827 177.137 176.300 0.017 0.000 1.015 7 D CA 0.807 54.819 54.000 0.021 0.000 0.917 7 D CB 0.027 40.839 40.800 0.020 0.000 1.015 7 D HN -0.099 8.271 8.370 -0.000 0.000 0.425 8 K N 0.565 120.974 120.400 0.015 0.000 2.285 8 K HA 0.316 4.636 4.320 -0.000 0.000 0.286 8 K C -0.348 176.259 176.600 0.011 0.000 1.072 8 K CA -0.073 56.221 56.287 0.012 0.000 0.913 8 K CB 0.746 33.252 32.500 0.010 0.000 1.067 8 K HN -0.051 8.199 8.250 -0.000 0.000 0.479 9 V N 2.248 122.168 119.914 0.010 0.000 4.518 9 V HA 0.218 4.338 4.120 -0.000 0.000 0.148 9 V C -0.866 175.233 176.094 0.008 0.000 1.333 9 V CA 0.248 62.553 62.300 0.009 0.000 1.088 9 V CB 0.846 32.675 31.823 0.010 0.000 1.192 9 V HN 0.738 8.928 8.190 -0.000 0.000 0.625 10 A N 0.676 123.502 122.820 0.009 0.000 3.307 10 A HA 0.583 4.903 4.320 -0.000 0.000 0.289 10 A C 0.401 177.990 177.584 0.010 0.000 1.138 10 A CA 0.434 52.476 52.037 0.008 0.000 0.860 10 A CB 0.110 19.115 19.000 0.009 0.000 1.318 10 A HN 0.378 8.528 8.150 -0.000 0.000 0.551 11 N N -1.000 117.705 118.700 0.009 0.000 1.823 11 N HA -0.169 4.571 4.740 -0.000 0.000 0.214 11 N C -0.178 175.340 175.510 0.013 0.000 0.706 11 N CA 1.938 54.994 53.050 0.010 0.000 4.239 11 N CB -0.801 37.691 38.487 0.009 0.000 0.705 11 N HN 0.521 8.901 8.380 -0.000 0.000 0.239 12 L N -0.440 120.792 121.223 0.016 0.000 2.465 12 L HA 0.584 4.924 4.340 -0.000 0.000 0.257 12 L C 0.536 177.419 176.870 0.020 0.000 0.988 12 L CA 0.244 55.096 54.840 0.020 0.000 0.827 12 L CB 1.762 43.834 42.059 0.023 0.000 1.397 12 L HN 0.382 8.612 8.230 -0.000 0.000 0.410 13 G N -0.631 108.182 108.800 0.022 0.000 4.773 13 G HA2 0.085 4.045 3.960 -0.000 0.000 0.269 13 G HA3 0.085 4.045 3.960 -0.000 0.000 0.269 13 G C 0.396 175.312 174.900 0.027 0.000 0.992 13 G CA 0.407 45.520 45.100 0.021 0.000 0.775 13 G HN 0.549 8.839 8.290 -0.000 0.000 0.471 14 S N 0.580 116.301 115.700 0.036 0.000 3.033 14 S HA 0.297 4.767 4.470 -0.000 0.000 0.258 14 S C 1.222 175.857 174.600 0.059 0.000 1.207 14 S CA -0.287 57.944 58.200 0.052 0.000 1.248 14 S CB -0.093 63.142 63.200 0.059 0.000 0.932 14 S HN 0.106 8.416 8.310 -0.000 0.000 0.472 15 L N 0.317 121.567 121.223 0.044 0.000 2.783 15 L HA 0.531 4.871 4.340 -0.000 0.000 0.174 15 L C 1.316 178.211 176.870 0.042 0.000 1.235 15 L CA 1.215 56.082 54.840 0.045 0.000 0.862 15 L CB -1.302 40.777 42.059 0.034 0.000 1.249 15 L HN 0.604 8.834 8.230 -0.000 0.000 0.518 16 G N 0.913 109.725 108.800 0.020 0.000 4.024 16 G HA2 0.059 4.019 3.960 -0.000 0.000 0.237 16 G HA3 0.059 4.019 3.960 -0.000 0.000 0.237 16 G C -1.199 173.698 174.900 -0.005 0.000 3.869 16 G CA -0.535 44.566 45.100 0.003 0.000 0.560 16 G HN 0.089 8.379 8.290 -0.000 0.000 0.230 17 D N 2.606 123.000 120.400 -0.010 0.000 2.479 17 D HA 0.162 4.802 4.640 -0.000 0.000 0.218 17 D C 0.336 176.626 176.300 -0.017 0.000 1.131 17 D CA -0.122 53.873 54.000 -0.008 0.000 0.916 17 D CB 1.507 42.306 40.800 -0.002 0.000 1.022 17 D HN 0.496 8.866 8.370 -0.000 0.000 0.515 18 Q N 0.794 120.583 119.800 -0.018 0.000 2.295 18 Q HA 0.348 4.688 4.340 -0.000 0.000 0.259 18 Q C -0.725 175.269 176.000 -0.011 0.000 0.976 18 Q CA -0.611 55.179 55.803 -0.022 0.000 0.923 18 Q CB 1.706 30.431 28.738 -0.022 0.000 1.185 18 Q HN 0.046 8.316 8.270 -0.000 0.000 0.410 19 V N 3.195 123.104 119.914 -0.009 0.000 2.808 19 V HA 0.295 4.414 4.120 -0.000 0.000 0.308 19 V C -0.492 175.604 176.094 0.003 0.000 1.099 19 V CA -1.166 61.133 62.300 -0.001 0.000 0.920 19 V CB 2.180 34.005 31.823 0.003 0.000 1.014 19 V HN 0.939 9.129 8.190 -0.000 0.000 0.425 20 N N 4.311 123.014 118.700 0.005 0.000 2.401 20 N HA 0.309 5.049 4.740 -0.000 0.000 0.255 20 N C -0.223 175.297 175.510 0.017 0.000 1.110 20 N CA -0.166 52.890 53.050 0.010 0.000 0.949 20 N CB 1.840 40.331 38.487 0.006 0.000 1.110 20 N HN 0.595 8.975 8.380 -0.000 0.000 0.490 21 V N 0.199 120.131 119.914 0.029 0.000 3.547 21 V HA 0.537 4.657 4.120 -0.000 0.000 0.289 21 V C 0.366 176.493 176.094 0.056 0.000 1.226 21 V CA -1.151 61.177 62.300 0.047 0.000 0.966 21 V CB 0.336 32.204 31.823 0.076 0.000 1.255 21 V HN 0.395 8.585 8.190 -0.000 0.000 0.466 22 K N 1.313 121.765 120.400 0.086 0.000 2.322 22 K HA 0.610 4.930 4.320 -0.000 0.000 0.283 22 K C -0.006 176.673 176.600 0.131 0.000 1.042 22 K CA 0.241 56.582 56.287 0.090 0.000 0.958 22 K CB 1.167 33.706 32.500 0.065 0.000 0.984 22 K HN 0.954 9.204 8.250 -0.000 0.000 0.473 23 A N 1.781 124.656 122.820 0.091 0.000 2.388 23 A HA 0.501 4.821 4.320 -0.000 0.000 0.257 23 A C 1.268 178.918 177.584 0.109 0.000 1.095 23 A CA 0.500 52.586 52.037 0.082 0.000 0.791 23 A CB 0.067 19.097 19.000 0.049 0.000 1.029 23 A HN 0.906 9.056 8.150 -0.000 0.000 0.489 24 G N 0.228 109.082 108.800 0.090 0.000 2.458 24 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.237 24 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.237 24 G C 1.143 176.122 174.900 0.131 0.000 1.113 24 G CA 1.366 46.516 45.100 0.084 0.000 0.655 24 G HN 1.380 9.670 8.290 -0.000 0.000 0.513 25 Y N 2.010 122.358 120.300 0.081 0.000 2.314 25 Y HA 0.345 4.895 4.550 -0.000 0.000 0.293 25 Y C 2.871 178.894 175.900 0.205 0.000 1.129 25 Y CA 2.202 60.407 58.100 0.175 0.000 1.201 25 Y CB -0.420 38.132 38.460 0.152 0.000 0.999 25 Y HN 0.520 8.800 8.280 -0.000 0.000 0.541 26 A N 0.150 123.056 122.820 0.144 0.000 1.930 26 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 26 A C 2.070 179.648 177.584 -0.010 0.000 1.176 26 A CA 0.865 52.935 52.037 0.055 0.000 0.632 26 A CB -0.286 18.764 19.000 0.083 0.000 0.819 26 A HN 0.281 8.431 8.150 -0.000 0.000 0.445 27 R N 0.177 120.669 120.500 -0.014 0.000 2.316 27 R HA 0.012 4.352 4.340 -0.000 0.000 0.202 27 R C 1.244 177.476 176.300 -0.114 0.000 1.029 27 R CA 0.815 56.886 56.100 -0.047 0.000 1.018 27 R CB -0.592 29.691 30.300 -0.028 0.000 0.888 27 R HN 0.661 8.931 8.270 -0.000 0.000 0.471 28 N N -0.578 118.006 118.700 -0.193 0.000 2.348 28 N HA 0.033 4.773 4.740 -0.000 0.000 0.183 28 N C 0.515 175.641 175.510 -0.640 0.000 1.094 28 N CA 0.424 53.229 53.050 -0.410 0.000 0.885 28 N CB 0.490 38.679 38.487 -0.495 0.000 1.065 28 N HN 0.004 8.384 8.380 -0.000 0.000 0.472 29 F N 0.122 119.920 119.950 -0.254 0.000 2.129 29 F HA 0.267 4.793 4.527 -0.000 0.000 0.234 29 F C 1.865 177.563 175.800 -0.170 0.000 1.092 29 F CA -0.277 57.566 58.000 -0.263 0.000 1.242 29 F CB -0.787 37.920 39.000 -0.488 0.000 1.604 29 F HN -0.256 8.044 8.300 -0.000 0.000 0.527 30 L N 0.586 121.846 121.223 0.062 0.000 2.030 30 L HA -0.268 4.072 4.340 -0.000 0.000 0.222 30 L C 2.262 179.140 176.870 0.014 0.000 1.082 30 L CA 1.676 56.534 54.840 0.031 0.000 0.785 30 L CB -1.582 40.494 42.059 0.028 0.000 0.895 30 L HN 0.052 8.282 8.230 -0.000 0.000 0.439 31 V N -0.841 119.070 119.914 -0.005 0.000 2.244 31 V HA -0.173 3.947 4.120 -0.000 0.000 0.244 31 V C 0.055 176.139 176.094 -0.016 0.000 1.042 31 V CA 2.001 64.294 62.300 -0.012 0.000 1.006 31 V CB -1.762 30.047 31.823 -0.022 0.000 0.641 31 V HN 0.342 8.532 8.190 -0.000 0.000 0.446 32 P HA -0.206 4.214 4.420 -0.000 0.000 0.216 32 P C 1.703 178.993 177.300 -0.016 0.000 1.150 32 P CA 1.560 64.634 63.100 -0.043 0.000 0.837 32 P CB -0.160 31.485 31.700 -0.091 0.000 0.786 33 Q N -0.881 118.921 119.800 0.003 0.000 2.472 33 Q HA 0.115 4.455 4.340 -0.000 0.000 0.208 33 Q C 0.686 176.698 176.000 0.020 0.000 0.958 33 Q CA 0.682 56.499 55.803 0.022 0.000 0.932 33 Q CB -0.634 28.134 28.738 0.051 0.000 1.007 33 Q HN 0.080 8.350 8.270 -0.000 0.000 0.508 34 G N 1.943 110.752 108.800 0.016 0.000 2.531 34 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.283 34 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.283 34 G C -0.033 174.882 174.900 0.024 0.000 1.068 34 G CA 0.482 45.594 45.100 0.021 0.000 1.273 34 G HN 0.424 8.714 8.290 -0.000 0.000 0.532 35 K N -0.405 120.008 120.400 0.022 0.000 2.585 35 K HA 0.648 4.968 4.320 -0.000 0.000 0.210 35 K C 0.844 177.453 176.600 0.016 0.000 1.504 35 K CA 0.966 57.266 56.287 0.022 0.000 1.029 35 K CB 0.624 33.137 32.500 0.023 0.000 1.332 35 K HN 1.483 9.733 8.250 -0.000 0.000 0.569 36 A N 0.605 123.432 122.820 0.010 0.000 2.606 36 A HA 0.633 4.953 4.320 -0.000 0.000 0.293 36 A C -1.646 175.927 177.584 -0.019 0.000 1.082 36 A CA -0.605 51.429 52.037 -0.005 0.000 0.685 36 A CB 2.080 21.079 19.000 -0.002 0.000 1.284 36 A HN -0.073 8.077 8.150 -0.000 0.000 0.408 37 V N 1.654 121.534 119.914 -0.057 0.000 2.638 37 V HA 0.464 4.583 4.120 -0.000 0.000 0.306 37 V C -2.549 173.473 176.094 -0.120 0.000 1.052 37 V CA -1.829 60.420 62.300 -0.085 0.000 0.885 37 V CB 1.897 33.643 31.823 -0.130 0.000 0.999 37 V HN 0.786 8.976 8.190 -0.000 0.000 0.424 38 P HA 0.059 4.479 4.420 -0.000 0.000 0.264 38 P C -0.542 176.689 177.300 -0.115 0.000 1.179 38 P CA 0.244 63.300 63.100 -0.073 0.000 0.763 38 P CB 0.462 32.137 31.700 -0.042 0.000 0.806 39 A N 2.493 125.261 122.820 -0.086 0.000 2.736 39 A HA 0.435 4.755 4.320 -0.000 0.000 0.335 39 A C 0.978 178.535 177.584 -0.046 0.000 1.446 39 A CA -0.113 51.870 52.037 -0.090 0.000 1.028 39 A CB -0.727 18.232 19.000 -0.069 0.000 1.154 39 A HN 0.573 8.723 8.150 -0.000 0.000 0.507 40 T N -0.378 114.155 114.554 -0.035 0.000 3.753 40 T HA 0.282 4.632 4.350 -0.000 0.000 0.299 40 T C 1.140 175.850 174.700 0.017 0.000 1.202 40 T CA 0.391 62.490 62.100 -0.002 0.000 0.945 40 T CB 0.193 69.068 68.868 0.012 0.000 2.279 40 T HN 0.379 8.619 8.240 -0.000 0.000 0.509 41 K N 0.054 120.485 120.400 0.051 0.000 2.308 41 K HA 0.213 4.533 4.320 -0.000 0.000 0.197 41 K C 2.280 178.928 176.600 0.081 0.000 1.049 41 K CA 0.159 56.481 56.287 0.059 0.000 0.991 41 K CB 0.074 32.600 32.500 0.043 0.000 0.836 41 K HN 0.197 8.447 8.250 -0.000 0.000 0.500 42 K N 1.117 121.566 120.400 0.082 0.000 2.116 42 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 42 K C 1.526 178.227 176.600 0.167 0.000 1.052 42 K CA 1.245 57.592 56.287 0.100 0.000 0.952 42 K CB -0.164 32.373 32.500 0.062 0.000 0.729 42 K HN 0.038 8.288 8.250 -0.000 0.000 0.446 43 N N 0.565 119.377 118.700 0.186 0.000 2.080 43 N HA -0.108 4.632 4.740 -0.000 0.000 0.189 43 N C 1.559 177.366 175.510 0.495 0.000 1.036 43 N CA 0.850 54.116 53.050 0.359 0.000 0.846 43 N CB -0.268 38.402 38.487 0.305 0.000 1.015 43 N HN 0.028 8.408 8.380 -0.000 0.000 0.423 44 I N 1.442 122.178 120.570 0.277 0.000 2.335 44 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 44 I C 1.924 178.174 176.117 0.222 0.000 1.129 44 I CA 1.429 62.862 61.300 0.223 0.000 1.402 44 I CB -0.232 37.836 38.000 0.112 0.000 1.069 44 I HN 0.271 8.481 8.210 -0.000 0.000 0.424 45 E N -0.983 119.336 120.200 0.198 0.000 2.285 45 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 45 E C 2.048 178.738 176.600 0.149 0.000 0.997 45 E CA 0.563 57.047 56.400 0.141 0.000 0.845 45 E CB -0.194 29.572 29.700 0.109 0.000 0.782 45 E HN 0.541 8.901 8.360 -0.000 0.000 0.491 46 F N -0.259 119.724 119.950 0.054 0.000 2.179 46 F HA 0.027 4.554 4.527 -0.000 0.000 0.292 46 F C 1.372 177.091 175.800 -0.135 0.000 1.089 46 F CA 1.014 58.968 58.000 -0.077 0.000 1.295 46 F CB -0.177 38.717 39.000 -0.177 0.000 1.041 46 F HN -0.037 8.263 8.300 -0.000 0.000 0.487 47 F N 0.953 121.055 119.950 0.253 0.000 2.163 47 F HA -0.068 4.459 4.527 -0.000 0.000 0.297 47 F C 2.378 178.181 175.800 0.005 0.000 1.094 47 F CA 1.094 59.172 58.000 0.130 0.000 1.290 47 F CB -0.759 38.344 39.000 0.172 0.000 1.017 47 F HN -0.104 8.196 8.300 -0.000 0.000 0.483 48 E N 0.353 120.677 120.200 0.206 0.000 2.333 48 E HA -0.121 4.229 4.350 -0.000 0.000 0.198 48 E C 2.267 178.875 176.600 0.015 0.000 1.007 48 E CA 0.862 57.320 56.400 0.097 0.000 0.845 48 E CB -0.450 29.302 29.700 0.087 0.000 0.766 48 E HN 0.369 8.729 8.360 -0.000 0.000 0.507 49 A N 1.054 123.844 122.820 -0.050 0.000 2.014 49 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 49 A C 2.105 179.601 177.584 -0.148 0.000 1.163 49 A CA 0.741 52.704 52.037 -0.123 0.000 0.652 49 A CB -0.243 18.625 19.000 -0.219 0.000 0.808 49 A HN 0.098 8.248 8.150 -0.000 0.000 0.449 50 R N -0.539 119.863 120.500 -0.163 0.000 2.115 50 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 50 R C 2.349 178.615 176.300 -0.055 0.000 1.111 50 R CA 1.274 57.295 56.100 -0.131 0.000 0.976 50 R CB -0.243 29.997 30.300 -0.100 0.000 0.870 50 R HN 0.495 8.765 8.270 -0.000 0.000 0.445 51 R N 0.493 120.980 120.500 -0.021 0.000 2.070 51 R HA -0.085 4.255 4.340 -0.000 0.000 0.233 51 R C 2.403 178.693 176.300 -0.017 0.000 1.137 51 R CA 1.576 57.675 56.100 -0.003 0.000 0.945 51 R CB -0.443 29.867 30.300 0.016 0.000 0.845 51 R HN 0.187 8.457 8.270 -0.000 0.000 0.430 52 A N 1.074 123.879 122.820 -0.025 0.000 1.902 52 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 52 A C 2.052 179.613 177.584 -0.038 0.000 1.181 52 A CA 1.612 53.633 52.037 -0.028 0.000 0.623 52 A CB -0.487 18.496 19.000 -0.030 0.000 0.818 52 A HN 0.448 8.598 8.150 -0.000 0.000 0.443 53 E N -0.687 119.478 120.200 -0.057 0.000 2.153 53 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 53 E C 1.852 178.422 176.600 -0.050 0.000 0.988 53 E CA 1.149 57.512 56.400 -0.063 0.000 0.811 53 E CB -0.159 29.485 29.700 -0.094 0.000 0.746 53 E HN 0.456 8.816 8.360 -0.000 0.000 0.466 54 L N 1.735 122.932 121.223 -0.042 0.000 2.027 54 L HA -0.187 4.152 4.340 -0.000 0.000 0.206 54 L C 2.170 179.021 176.870 -0.031 0.000 1.074 54 L CA 2.333 57.153 54.840 -0.033 0.000 0.745 54 L CB -0.479 41.567 42.059 -0.020 0.000 0.898 54 L HN 0.249 8.479 8.230 -0.000 0.000 0.433 55 E N -1.017 119.168 120.200 -0.025 0.000 2.216 55 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 55 E C 1.894 178.479 176.600 -0.025 0.000 0.988 55 E CA 0.834 57.220 56.400 -0.022 0.000 0.834 55 E CB -0.379 29.314 29.700 -0.012 0.000 0.772 55 E HN 0.483 8.843 8.360 -0.000 0.000 0.479 56 A N 2.319 125.123 122.820 -0.027 0.000 1.840 56 A HA -0.095 4.225 4.320 -0.000 0.000 0.214 56 A C 2.159 179.725 177.584 -0.029 0.000 1.198 56 A CA 1.073 53.094 52.037 -0.027 0.000 0.608 56 A CB -0.194 18.788 19.000 -0.031 0.000 0.839 56 A HN -0.031 8.119 8.150 -0.000 0.000 0.443 57 K N -0.629 119.750 120.400 -0.034 0.000 2.209 57 K HA -0.017 4.303 4.320 -0.000 0.000 0.204 57 K C 0.545 177.124 176.600 -0.035 0.000 1.048 57 K CA 0.122 56.389 56.287 -0.034 0.000 0.940 57 K CB -0.905 31.573 32.500 -0.037 0.000 0.729 57 K HN 0.423 8.673 8.250 -0.000 0.000 0.451 58 L N 0.024 121.224 121.223 -0.038 0.000 2.416 58 L HA 0.212 4.552 4.340 -0.000 0.000 0.272 58 L C 0.710 177.557 176.870 -0.038 0.000 1.161 58 L CA 0.951 55.763 54.840 -0.045 0.000 0.845 58 L CB 0.938 42.965 42.059 -0.054 0.000 1.119 58 L HN 0.390 8.620 8.230 -0.000 0.000 0.464 59 A N 2.370 125.157 122.820 -0.055 0.000 3.630 59 A HA -0.113 4.207 4.320 -0.000 0.000 0.193 59 A C 1.530 179.092 177.584 -0.037 0.000 0.863 59 A CA 0.351 52.358 52.037 -0.049 0.000 2.164 59 A CB -1.566 17.412 19.000 -0.037 0.000 0.509 59 A HN 0.630 8.780 8.150 -0.000 0.000 0.604 60 E N 0.469 120.649 120.200 -0.033 0.000 2.110 60 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 60 E C 2.262 178.846 176.600 -0.026 0.000 0.988 60 E CA 2.060 58.445 56.400 -0.026 0.000 0.804 60 E CB -0.510 29.176 29.700 -0.024 0.000 0.745 60 E HN 1.334 9.694 8.360 -0.000 0.000 0.458 61 V N -1.343 118.551 119.914 -0.032 0.000 2.719 61 V HA -0.124 3.996 4.120 -0.000 0.000 0.252 61 V C 2.175 178.250 176.094 -0.032 0.000 1.065 61 V CA 0.899 63.181 62.300 -0.030 0.000 1.086 61 V CB -0.511 31.292 31.823 -0.033 0.000 0.700 61 V HN -0.003 8.187 8.190 -0.000 0.000 0.467 62 L N 1.245 122.443 121.223 -0.041 0.000 2.102 62 L HA 0.301 4.641 4.340 -0.000 0.000 0.202 62 L C 2.885 179.742 176.870 -0.021 0.000 1.076 62 L CA 2.099 56.917 54.840 -0.037 0.000 0.761 62 L CB -1.297 40.727 42.059 -0.057 0.000 0.921 62 L HN 0.304 8.534 8.230 -0.000 0.000 0.444 63 A N -0.492 122.316 122.820 -0.020 0.000 1.933 63 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 63 A C 2.446 180.023 177.584 -0.012 0.000 1.175 63 A CA 1.775 53.805 52.037 -0.013 0.000 0.628 63 A CB -0.864 18.129 19.000 -0.013 0.000 0.814 63 A HN 0.366 8.516 8.150 -0.000 0.000 0.444 64 A N -0.385 122.426 122.820 -0.015 0.000 1.968 64 A HA 0.284 4.604 4.320 -0.000 0.000 0.217 64 A C 2.449 180.024 177.584 -0.015 0.000 1.169 64 A CA 1.707 53.735 52.037 -0.014 0.000 0.638 64 A CB -0.829 18.162 19.000 -0.015 0.000 0.812 64 A HN 0.935 9.085 8.150 -0.000 0.000 0.446 65 A N 0.617 123.427 122.820 -0.016 0.000 1.873 65 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 65 A C 1.949 179.523 177.584 -0.017 0.000 1.186 65 A CA 1.598 53.625 52.037 -0.017 0.000 0.616 65 A CB -0.636 18.355 19.000 -0.015 0.000 0.823 65 A HN 0.547 8.697 8.150 -0.000 0.000 0.442 66 N N 0.525 119.219 118.700 -0.009 0.000 2.104 66 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 66 N C 1.890 177.396 175.510 -0.008 0.000 1.024 66 N CA 1.601 54.649 53.050 -0.003 0.000 0.853 66 N CB -0.477 38.014 38.487 0.007 0.000 1.008 66 N HN 0.485 8.865 8.380 -0.000 0.000 0.424 67 A N 1.053 123.867 122.820 -0.009 0.000 1.969 67 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 67 A C 2.297 179.873 177.584 -0.015 0.000 1.169 67 A CA 1.134 53.165 52.037 -0.010 0.000 0.635 67 A CB -0.288 18.707 19.000 -0.009 0.000 0.810 67 A HN 0.125 8.275 8.150 -0.000 0.000 0.445 68 R N 0.144 120.632 120.500 -0.019 0.000 2.090 68 R HA 0.080 4.420 4.340 -0.000 0.000 0.228 68 R C 2.078 178.359 176.300 -0.033 0.000 1.110 68 R CA 1.727 57.813 56.100 -0.024 0.000 0.973 68 R CB -0.731 29.554 30.300 -0.025 0.000 0.869 68 R HN 0.362 8.632 8.270 -0.000 0.000 0.440 69 A N 0.234 123.031 122.820 -0.038 0.000 1.968 69 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 69 A C 2.023 179.583 177.584 -0.040 0.000 1.169 69 A CA 1.413 53.418 52.037 -0.054 0.000 0.638 69 A CB -0.530 18.434 19.000 -0.059 0.000 0.812 69 A HN 0.550 8.700 8.150 -0.000 0.000 0.446 70 E N -0.100 120.086 120.200 -0.025 0.000 2.268 70 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 70 E C 1.917 178.507 176.600 -0.018 0.000 0.995 70 E CA 1.225 57.615 56.400 -0.017 0.000 0.836 70 E CB -0.079 29.616 29.700 -0.009 0.000 0.763 70 E HN 0.635 8.995 8.360 -0.000 0.000 0.491 71 K N 0.236 120.624 120.400 -0.021 0.000 2.243 71 K HA -0.038 4.282 4.320 -0.000 0.000 0.201 71 K C 1.833 178.420 176.600 -0.022 0.000 1.051 71 K CA 0.357 56.633 56.287 -0.019 0.000 0.970 71 K CB 0.186 32.675 32.500 -0.018 0.000 0.755 71 K HN 0.125 8.375 8.250 -0.000 0.000 0.465 72 I N 2.241 122.792 120.570 -0.032 0.000 2.394 72 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 72 I C 1.235 177.334 176.117 -0.030 0.000 1.136 72 I CA 1.108 62.386 61.300 -0.037 0.000 1.425 72 I CB -1.093 36.871 38.000 -0.060 0.000 1.079 72 I HN 0.216 8.426 8.210 -0.000 0.000 0.425 73 N N 1.197 119.881 118.700 -0.026 0.000 2.609 73 N HA -0.026 4.714 4.740 -0.000 0.000 0.190 73 N C 1.494 176.997 175.510 -0.012 0.000 1.157 73 N CA 0.896 53.936 53.050 -0.018 0.000 0.918 73 N CB 0.359 38.838 38.487 -0.014 0.000 0.978 73 N HN 0.373 8.753 8.380 -0.000 0.000 0.448 74 A N -0.431 122.381 122.820 -0.013 0.000 2.192 74 A HA 0.250 4.570 4.320 -0.000 0.000 0.208 74 A C 2.046 179.625 177.584 -0.009 0.000 1.220 74 A CA -0.107 51.924 52.037 -0.010 0.000 0.900 74 A CB 0.208 19.202 19.000 -0.009 0.000 0.937 74 A HN 0.098 8.248 8.150 -0.000 0.000 0.487 75 L N -1.534 119.682 121.223 -0.012 0.000 2.168 75 L HA 0.172 4.512 4.340 -0.000 0.000 0.203 75 L C 0.350 177.215 176.870 -0.009 0.000 1.078 75 L CA 0.290 55.124 54.840 -0.011 0.000 0.780 75 L CB -0.220 41.830 42.059 -0.014 0.000 0.939 75 L HN 0.264 8.494 8.230 -0.000 0.000 0.451 76 E N -0.657 119.537 120.200 -0.011 0.000 9.140 76 E HA -0.161 4.189 4.350 -0.000 0.000 0.500 76 E C 0.090 176.688 176.600 -0.004 0.000 1.410 76 E CA 0.881 57.277 56.400 -0.007 0.000 2.471 76 E CB -0.652 29.047 29.700 -0.002 0.000 1.023 76 E HN 0.505 8.865 8.360 -0.000 0.000 0.270 77 T N -2.962 111.594 114.554 0.003 0.000 1.180 77 T HA -0.066 4.283 4.350 -0.000 0.000 0.696 77 T C 0.290 174.996 174.700 0.009 0.000 0.989 77 T CA 0.484 62.591 62.100 0.011 0.000 3.611 77 T CB -0.431 68.447 68.868 0.016 0.000 2.060 77 T HN 1.028 9.268 8.240 -0.000 0.000 0.389 78 V N 3.486 123.411 119.914 0.018 0.000 2.454 78 V HA 0.397 4.517 4.120 -0.000 0.000 0.267 78 V C 0.879 176.988 176.094 0.025 0.000 0.993 78 V CA -0.346 61.964 62.300 0.018 0.000 0.836 78 V CB 1.096 32.930 31.823 0.018 0.000 1.055 78 V HN 1.307 9.497 8.190 -0.000 0.000 0.452 79 T N 5.921 120.488 114.554 0.021 0.000 2.902 79 T HA 0.369 4.719 4.350 -0.000 0.000 0.301 79 T C -0.362 174.350 174.700 0.019 0.000 1.012 79 T CA 0.353 62.466 62.100 0.022 0.000 1.151 79 T CB -0.177 68.701 68.868 0.018 0.000 0.946 79 T HN 0.327 8.567 8.240 -0.000 0.000 0.542 80 I N 4.036 124.616 120.570 0.017 0.000 2.512 80 I HA 0.476 4.646 4.170 -0.000 0.000 0.287 80 I C 0.136 176.258 176.117 0.009 0.000 1.069 80 I CA -1.093 60.214 61.300 0.012 0.000 1.056 80 I CB 0.959 38.963 38.000 0.006 0.000 1.229 80 I HN 0.768 8.978 8.210 -0.000 0.000 0.429 81 A N 4.715 127.542 122.820 0.011 0.000 2.305 81 A HA 0.887 5.207 4.320 -0.000 0.000 0.322 81 A C -0.198 177.395 177.584 0.015 0.000 1.187 81 A CA -0.284 51.761 52.037 0.013 0.000 0.825 81 A CB 0.862 19.872 19.000 0.017 0.000 1.164 81 A HN 0.672 8.822 8.150 -0.000 0.000 0.498 82 S N 1.435 117.145 115.700 0.016 0.000 2.537 82 S HA 0.368 4.838 4.470 -0.000 0.000 0.270 82 S C -1.001 173.625 174.600 0.043 0.000 1.142 82 S CA -0.968 57.248 58.200 0.027 0.000 0.870 82 S CB 1.394 64.601 63.200 0.013 0.000 1.112 82 S HN 0.641 8.951 8.310 -0.000 0.000 0.466 83 K N 1.580 122.032 120.400 0.086 0.000 2.524 83 K HA 0.459 4.779 4.320 -0.000 0.000 0.279 83 K C 0.054 176.710 176.600 0.092 0.000 0.993 83 K CA 0.227 56.609 56.287 0.159 0.000 1.030 83 K CB 0.160 32.828 32.500 0.280 0.000 0.891 83 K HN 0.762 9.012 8.250 -0.000 0.000 0.488 84 A N 0.431 123.254 122.820 0.005 0.000 2.602 84 A HA 0.772 5.092 4.320 -0.000 0.000 0.290 84 A C 0.439 177.829 177.584 -0.324 0.000 1.114 84 A CA 0.086 51.964 52.037 -0.266 0.000 0.683 84 A CB 1.899 20.812 19.000 -0.144 0.000 1.281 84 A HN 0.605 8.755 8.150 -0.000 0.000 0.416 85 G N -0.818 107.690 108.800 -0.487 0.000 3.990 85 G HA2 0.059 4.019 3.960 -0.000 0.000 0.213 85 G HA3 0.059 4.019 3.960 -0.000 0.000 0.213 85 G C -0.514 174.241 174.900 -0.242 0.000 0.849 85 G CA 0.152 45.091 45.100 -0.269 0.000 0.857 85 G HN 0.582 8.872 8.290 -0.000 0.000 0.484 86 D N 2.136 122.300 120.400 -0.392 0.000 2.662 86 D HA 0.209 4.849 4.640 -0.000 0.000 0.228 86 D C 0.660 176.887 176.300 -0.122 0.000 1.093 86 D CA 0.566 54.445 54.000 -0.201 0.000 1.075 86 D CB 0.024 40.698 40.800 -0.210 0.000 1.122 86 D HN 0.640 9.010 8.370 -0.000 0.000 0.475 87 E N 0.211 120.361 120.200 -0.083 0.000 2.222 87 E HA -0.283 4.067 4.350 -0.000 0.000 0.189 87 E C 0.969 177.536 176.600 -0.056 0.000 1.415 87 E CA 0.430 56.799 56.400 -0.052 0.000 0.689 87 E CB -1.173 28.508 29.700 -0.033 0.000 1.107 87 E HN 0.718 9.078 8.360 -0.000 0.000 0.350 88 G N 0.392 109.151 108.800 -0.069 0.000 2.317 88 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.227 88 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.227 88 G C 0.336 175.193 174.900 -0.072 0.000 1.042 88 G CA 0.412 45.480 45.100 -0.053 0.000 0.623 88 G HN 0.309 8.599 8.290 -0.000 0.000 0.509 89 K N 0.315 120.652 120.400 -0.104 0.000 2.138 89 K HA 0.653 4.973 4.320 -0.000 0.000 0.251 89 K C 0.395 176.861 176.600 -0.224 0.000 1.015 89 K CA -0.382 55.831 56.287 -0.123 0.000 0.917 89 K CB 0.953 33.388 32.500 -0.108 0.000 1.021 89 K HN 0.212 8.462 8.250 -0.000 0.000 0.485 90 L N 0.577 121.688 121.223 -0.187 0.000 2.400 90 L HA 0.295 4.635 4.340 -0.000 0.000 0.264 90 L C 1.185 177.913 176.870 -0.237 0.000 1.061 90 L CA 0.010 54.714 54.840 -0.226 0.000 0.799 90 L CB 0.117 42.125 42.059 -0.085 0.000 1.240 90 L HN 0.480 8.710 8.230 -0.000 0.000 0.461 91 F N -0.517 119.433 119.950 -0.000 0.000 2.710 91 F HA 0.254 4.781 4.527 -0.000 0.000 0.298 91 F C 1.349 177.148 175.800 -0.003 0.000 1.137 91 F CA 0.531 58.531 58.000 -0.000 0.000 1.444 91 F CB -0.256 38.744 39.000 -0.000 0.000 1.111 91 F HN 0.525 8.825 8.300 -0.000 0.000 0.580 92 G N -1.142 107.740 108.800 0.137 0.000 3.310 92 G HA2 0.555 4.515 3.960 -0.000 0.000 0.174 92 G HA3 0.555 4.515 3.960 -0.000 0.000 0.174 92 G C -1.053 173.865 174.900 0.030 0.000 1.097 92 G CA 0.077 45.225 45.100 0.079 0.000 0.795 92 G HN 0.137 8.427 8.290 -0.000 0.000 0.670 93 S N -1.277 114.432 115.700 0.016 0.000 2.558 93 S HA 0.449 4.919 4.470 -0.000 0.000 0.277 93 S C -1.227 173.365 174.600 -0.013 0.000 1.143 93 S CA -0.694 57.501 58.200 -0.009 0.000 0.865 93 S CB 1.057 64.252 63.200 -0.009 0.000 1.102 93 S HN 0.649 8.959 8.310 -0.000 0.000 0.454 94 I N 3.170 123.721 120.570 -0.031 0.000 2.278 94 I HA 0.401 4.571 4.170 -0.000 0.000 0.296 94 I C 1.357 177.457 176.117 -0.029 0.000 1.121 94 I CA -0.271 61.012 61.300 -0.028 0.000 1.267 94 I CB 0.074 38.050 38.000 -0.041 0.000 1.447 94 I HN 0.931 9.141 8.210 -0.000 0.000 0.509 95 G N 3.116 111.903 108.800 -0.021 0.000 2.570 95 G HA2 0.017 3.977 3.960 -0.000 0.000 0.276 95 G HA3 0.017 3.977 3.960 -0.000 0.000 0.276 95 G C 1.002 175.882 174.900 -0.033 0.000 1.346 95 G CA 0.038 45.122 45.100 -0.026 0.000 1.034 95 G HN 0.502 8.792 8.290 -0.000 0.000 0.512 96 T N -1.140 113.388 114.554 -0.043 0.000 2.777 96 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 96 T C 2.457 177.136 174.700 -0.036 0.000 1.040 96 T CA 1.562 63.625 62.100 -0.061 0.000 1.141 96 T CB -0.256 68.568 68.868 -0.075 0.000 0.868 96 T HN 0.441 8.681 8.240 -0.000 0.000 0.444 97 R N 0.668 121.155 120.500 -0.021 0.000 2.096 97 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 97 R C 2.248 178.550 176.300 0.003 0.000 1.127 97 R CA 1.691 57.787 56.100 -0.007 0.000 0.968 97 R CB -0.233 30.064 30.300 -0.005 0.000 0.861 97 R HN 0.521 8.791 8.270 -0.000 0.000 0.440 98 D N 0.490 120.890 120.400 0.001 0.000 2.144 98 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 98 D C 1.922 178.234 176.300 0.020 0.000 0.978 98 D CA 0.878 54.883 54.000 0.008 0.000 0.833 98 D CB 0.080 40.881 40.800 0.002 0.000 0.961 98 D HN 0.115 8.485 8.370 -0.000 0.000 0.470 99 I N 1.590 122.172 120.570 0.020 0.000 2.202 99 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 99 I C 2.644 178.816 176.117 0.092 0.000 1.091 99 I CA 0.589 61.924 61.300 0.058 0.000 1.368 99 I CB -1.311 36.715 38.000 0.044 0.000 1.058 99 I HN -0.136 8.074 8.210 -0.000 0.000 0.410 100 A N 0.528 123.389 122.820 0.068 0.000 1.940 100 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 100 A C 2.107 179.730 177.584 0.064 0.000 1.176 100 A CA 2.339 54.427 52.037 0.085 0.000 0.631 100 A CB -0.833 18.196 19.000 0.048 0.000 0.814 100 A HN 0.468 8.618 8.150 -0.000 0.000 0.446 101 D N -0.884 119.542 120.400 0.043 0.000 2.194 101 D HA 0.123 4.763 4.640 -0.000 0.000 0.204 101 D C 1.898 178.218 176.300 0.033 0.000 0.964 101 D CA 1.262 55.281 54.000 0.032 0.000 0.846 101 D CB -0.102 40.712 40.800 0.022 0.000 0.962 101 D HN 0.325 8.695 8.370 -0.000 0.000 0.490 102 A N -0.289 122.555 122.820 0.040 0.000 1.878 102 A HA 0.023 4.343 4.320 -0.000 0.000 0.213 102 A C 2.365 179.973 177.584 0.041 0.000 1.192 102 A CA 1.011 53.070 52.037 0.037 0.000 0.619 102 A CB -0.625 18.397 19.000 0.037 0.000 0.837 102 A HN 0.164 8.314 8.150 -0.000 0.000 0.446 103 V N -0.345 119.608 119.914 0.064 0.000 2.490 103 V HA -0.194 3.926 4.120 -0.000 0.000 0.250 103 V C 2.723 178.836 176.094 0.032 0.000 1.061 103 V CA 2.391 64.724 62.300 0.055 0.000 1.064 103 V CB -1.012 30.872 31.823 0.103 0.000 0.670 103 V HN 0.666 8.856 8.190 -0.000 0.000 0.461 104 T N -0.155 114.424 114.554 0.041 0.000 2.904 104 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 104 T C 1.806 176.516 174.700 0.017 0.000 1.059 104 T CA 1.356 63.472 62.100 0.028 0.000 1.137 104 T CB -0.194 68.693 68.868 0.032 0.000 0.879 104 T HN 0.521 8.761 8.240 -0.000 0.000 0.467 105 A N 0.282 123.113 122.820 0.019 0.000 2.172 105 A HA 0.405 4.725 4.320 -0.000 0.000 0.216 105 A C 2.482 180.071 177.584 0.009 0.000 1.154 105 A CA 1.500 53.545 52.037 0.013 0.000 0.701 105 A CB -0.740 18.269 19.000 0.015 0.000 0.789 105 A HN 0.612 8.762 8.150 -0.000 0.000 0.465 106 A N -1.551 121.274 122.820 0.007 0.000 1.903 106 A HA 0.408 4.728 4.320 -0.000 0.000 0.213 106 A C 1.697 179.279 177.584 -0.004 0.000 1.185 106 A CA 1.617 53.654 52.037 0.001 0.000 0.628 106 A CB -0.321 18.677 19.000 -0.004 0.000 0.830 106 A HN 1.547 9.697 8.150 -0.000 0.000 0.446 107 G N -1.851 106.946 108.800 -0.005 0.000 3.216 107 G HA2 0.308 4.268 3.960 -0.000 0.000 0.221 107 G HA3 0.308 4.268 3.960 -0.000 0.000 0.221 107 G C -0.195 174.699 174.900 -0.011 0.000 0.949 107 G CA 0.147 45.243 45.100 -0.007 0.000 0.952 107 G HN 1.556 9.846 8.290 -0.000 0.000 0.657 108 V N -2.732 117.176 119.914 -0.010 0.000 2.760 108 V HA 0.825 4.945 4.120 -0.000 0.000 0.309 108 V C -0.798 175.298 176.094 0.003 0.000 1.077 108 V CA -1.382 60.911 62.300 -0.013 0.000 0.910 108 V CB 2.165 33.967 31.823 -0.035 0.000 1.008 108 V HN 0.041 8.231 8.190 -0.000 0.000 0.424 109 E N 2.801 123.005 120.200 0.007 0.000 1.996 109 E HA 0.478 4.827 4.350 -0.000 0.000 0.280 109 E C -0.728 175.891 176.600 0.032 0.000 1.092 109 E CA 0.077 56.488 56.400 0.018 0.000 0.862 109 E CB 1.706 31.413 29.700 0.012 0.000 1.066 109 E HN 0.734 9.094 8.360 -0.000 0.000 0.396 110 V N 1.983 121.931 119.914 0.057 0.000 2.638 110 V HA 0.675 4.795 4.120 -0.000 0.000 0.306 110 V C -0.392 175.757 176.094 0.092 0.000 1.052 110 V CA -0.605 61.753 62.300 0.097 0.000 0.885 110 V CB 1.767 33.695 31.823 0.176 0.000 0.999 110 V HN 0.698 8.888 8.190 -0.000 0.000 0.424 111 A N 5.452 128.315 122.820 0.071 0.000 2.249 111 A HA 0.499 4.818 4.320 -0.000 0.000 0.281 111 A C 1.035 178.636 177.584 0.028 0.000 1.127 111 A CA 0.202 52.264 52.037 0.042 0.000 0.833 111 A CB 0.484 19.498 19.000 0.025 0.000 1.140 111 A HN 1.063 9.213 8.150 -0.000 0.000 0.502 112 K N -0.480 119.920 120.400 0.001 0.000 2.228 112 K HA -0.007 4.313 4.320 -0.000 0.000 0.202 112 K C 1.515 178.081 176.600 -0.056 0.000 1.051 112 K CA 1.637 57.905 56.287 -0.032 0.000 0.960 112 K CB -0.144 32.341 32.500 -0.025 0.000 0.743 112 K HN 0.340 8.590 8.250 -0.000 0.000 0.458 113 S N 1.759 117.440 115.700 -0.033 0.000 2.428 113 S HA -0.056 4.414 4.470 -0.000 0.000 0.230 113 S C 1.387 175.955 174.600 -0.053 0.000 1.014 113 S CA 1.063 59.240 58.200 -0.039 0.000 0.957 113 S CB -0.074 63.114 63.200 -0.019 0.000 0.784 113 S HN 0.423 8.733 8.310 -0.000 0.000 0.499 114 E N 0.794 120.974 120.200 -0.034 0.000 2.427 114 E HA 0.026 4.376 4.350 -0.000 0.000 0.196 114 E C -0.351 176.173 176.600 -0.127 0.000 1.028 114 E CA 0.185 56.578 56.400 -0.011 0.000 0.864 114 E CB 0.181 29.939 29.700 0.096 0.000 0.813 114 E HN 0.193 8.553 8.360 -0.000 0.000 0.514 115 V N 2.686 122.428 119.914 -0.286 0.000 2.338 115 V HA 0.086 4.206 4.120 -0.000 0.000 0.255 115 V C 0.325 176.182 176.094 -0.396 0.000 1.082 115 V CA -0.214 61.684 62.300 -0.669 0.000 0.951 115 V CB 0.268 31.763 31.823 -0.546 0.000 1.102 115 V HN 0.103 8.293 8.190 -0.000 0.000 0.489 116 R N 4.601 124.901 120.500 -0.332 0.000 2.357 116 R HA 0.276 4.616 4.340 -0.000 0.000 0.330 116 R C -0.813 175.414 176.300 -0.123 0.000 1.102 116 R CA -0.311 55.714 56.100 -0.126 0.000 0.974 116 R CB 0.079 30.390 30.300 0.019 0.000 1.002 116 R HN 0.549 8.819 8.270 -0.000 0.000 0.463 117 L N 7.696 128.858 121.223 -0.100 0.000 2.490 117 L HA 0.398 4.738 4.340 -0.000 0.000 0.256 117 L C -2.071 174.775 176.870 -0.040 0.000 1.089 117 L CA -1.604 53.192 54.840 -0.073 0.000 0.916 117 L CB 1.733 43.734 42.059 -0.097 0.000 1.188 117 L HN 0.523 8.753 8.230 -0.000 0.000 0.476 118 P HA 0.004 4.424 4.420 -0.000 0.000 0.215 118 P C -0.498 176.795 177.300 -0.012 0.000 1.157 118 P CA 1.164 64.258 63.100 -0.011 0.000 0.868 118 P CB 0.254 31.952 31.700 -0.003 0.000 0.788 119 N N -1.974 116.720 118.700 -0.010 0.000 2.277 119 N HA 0.264 5.004 4.740 -0.000 0.000 0.286 119 N C -0.327 175.177 175.510 -0.010 0.000 1.140 119 N CA -0.524 52.521 53.050 -0.008 0.000 0.799 119 N CB 1.626 40.112 38.487 -0.002 0.000 1.596 119 N HN -0.138 8.242 8.380 -0.000 0.000 0.473 120 G N 0.315 109.108 108.800 -0.011 0.000 2.305 120 G HA2 0.101 4.061 3.960 -0.000 0.000 0.281 120 G HA3 0.101 4.061 3.960 -0.000 0.000 0.281 120 G C 1.010 175.905 174.900 -0.008 0.000 1.085 120 G CA -0.148 44.943 45.100 -0.015 0.000 1.211 120 G HN 0.378 8.668 8.290 -0.000 0.000 0.421 121 V N 4.505 124.416 119.914 -0.005 0.000 2.878 121 V HA 0.188 4.308 4.120 -0.000 0.000 0.250 121 V C 1.510 177.605 176.094 0.000 0.000 1.075 121 V CA 0.380 62.692 62.300 0.020 0.000 1.096 121 V CB -0.229 31.623 31.823 0.049 0.000 0.724 121 V HN 0.551 8.741 8.190 -0.000 0.000 0.467 122 L N 2.050 123.230 121.223 -0.072 0.000 2.536 122 L HA 0.300 4.640 4.340 -0.000 0.000 0.282 122 L C 1.292 178.095 176.870 -0.113 0.000 1.174 122 L CA 0.070 54.797 54.840 -0.188 0.000 0.989 122 L CB -0.119 41.821 42.059 -0.198 0.000 1.311 122 L HN 0.247 8.477 8.230 -0.000 0.000 0.455 123 R N 0.046 120.505 120.500 -0.068 0.000 2.492 123 R HA 0.144 4.484 4.340 -0.000 0.000 0.219 123 R C 0.771 177.060 176.300 -0.019 0.000 0.886 123 R CA 0.352 56.433 56.100 -0.032 0.000 1.003 123 R CB 0.653 30.949 30.300 -0.005 0.000 1.345 123 R HN 0.566 8.836 8.270 -0.000 0.000 0.631 124 T N -0.003 114.578 114.554 0.045 0.000 2.936 124 T HA 0.369 4.719 4.350 -0.000 0.000 0.282 124 T C 0.329 175.095 174.700 0.109 0.000 1.003 124 T CA -0.540 61.611 62.100 0.085 0.000 1.005 124 T CB 2.051 71.006 68.868 0.144 0.000 1.097 124 T HN 0.090 8.330 8.240 -0.000 0.000 0.532 125 T N -1.005 113.601 114.554 0.088 0.000 2.738 125 T HA 0.706 5.056 4.350 -0.000 0.000 0.298 125 T C 0.493 175.278 174.700 0.142 0.000 0.962 125 T CA -0.101 62.054 62.100 0.091 0.000 0.972 125 T CB 0.313 69.197 68.868 0.026 0.000 0.928 125 T HN 1.338 9.578 8.240 -0.000 0.000 0.474 126 G N 1.844 110.792 108.800 0.247 0.000 2.441 126 G HA2 0.350 4.310 3.960 -0.000 0.000 0.225 126 G HA3 0.350 4.310 3.960 -0.000 0.000 0.225 126 G C -1.726 173.289 174.900 0.192 0.000 1.200 126 G CA -0.705 44.481 45.100 0.142 0.000 0.947 126 G HN 0.691 8.981 8.290 -0.000 0.000 0.484 127 E N 1.016 121.220 120.200 0.007 0.000 2.134 127 E HA 0.553 4.903 4.350 -0.000 0.000 0.278 127 E C -1.136 175.396 176.600 -0.113 0.000 0.959 127 E CA -0.277 56.147 56.400 0.040 0.000 0.783 127 E CB 0.729 30.424 29.700 -0.007 0.000 1.095 127 E HN 0.478 8.838 8.360 -0.000 0.000 0.399 128 H N 1.368 120.450 119.070 0.021 0.000 2.747 128 H HA 0.293 4.849 4.556 -0.000 0.000 0.371 128 H C -0.595 174.757 175.328 0.040 0.000 1.161 128 H CA -0.884 55.181 56.048 0.027 0.000 1.167 128 H CB 1.287 31.066 29.762 0.028 0.000 1.732 128 H HN 0.399 8.679 8.280 -0.000 0.000 0.544 129 E N 1.428 121.722 120.200 0.156 0.000 2.121 129 E HA 0.456 4.806 4.350 -0.000 0.000 0.255 129 E C -1.052 175.636 176.600 0.147 0.000 0.906 129 E CA -0.698 55.776 56.400 0.123 0.000 0.745 129 E CB 0.889 30.635 29.700 0.077 0.000 1.155 129 E HN 0.143 8.503 8.360 -0.000 0.000 0.424 130 V N 2.642 122.668 119.914 0.188 0.000 2.775 130 V HA 0.174 4.293 4.120 -0.000 0.000 0.299 130 V C 0.567 176.843 176.094 0.303 0.000 1.062 130 V CA -0.382 62.049 62.300 0.218 0.000 1.063 130 V CB 1.267 33.255 31.823 0.275 0.000 0.994 130 V HN 0.811 9.001 8.190 -0.000 0.000 0.483 131 S N 3.691 119.523 115.700 0.220 0.000 2.525 131 S HA 0.806 5.275 4.470 -0.000 0.000 0.290 131 S C -1.034 173.728 174.600 0.270 0.000 1.152 131 S CA -0.530 57.831 58.200 0.269 0.000 1.072 131 S CB 1.110 64.406 63.200 0.159 0.000 1.027 131 S HN 0.325 8.635 8.310 -0.000 0.000 0.500 132 F N 0.467 120.477 119.950 0.100 0.000 2.593 132 F HA 0.562 5.089 4.527 0.000 0.000 0.320 132 F C 0.246 176.083 175.800 0.061 0.000 1.060 132 F CA -0.834 57.206 58.000 0.066 0.000 0.940 132 F CB 2.324 41.345 39.000 0.035 0.000 1.268 132 F HN 0.698 8.998 8.300 -0.000 0.000 0.475 133 Q N 1.481 121.336 119.800 0.092 0.000 2.771 133 Q HA 0.393 4.733 4.340 -0.000 0.000 0.247 133 Q C -0.596 175.302 176.000 -0.170 0.000 0.986 133 Q CA -0.159 55.515 55.803 -0.215 0.000 0.713 133 Q CB 1.411 29.994 28.738 -0.259 0.000 1.241 133 Q HN 0.653 8.923 8.270 -0.000 0.000 0.488 134 V N 1.837 121.677 119.914 -0.123 0.000 2.407 134 V HA -0.096 4.024 4.120 -0.000 0.000 0.248 134 V C 0.568 176.648 176.094 -0.023 0.000 1.055 134 V CA 1.766 64.046 62.300 -0.034 0.000 1.049 134 V CB -0.524 31.298 31.823 -0.002 0.000 0.662 134 V HN 0.726 8.916 8.190 -0.000 0.000 0.455 135 H N -1.982 116.918 119.070 -0.283 0.000 3.017 135 H HA 0.314 4.870 4.556 -0.000 0.000 0.346 135 H C 1.002 176.107 175.328 -0.371 0.000 1.286 135 H CA -0.216 55.691 56.048 -0.234 0.000 1.120 135 H CB 1.428 31.114 29.762 -0.126 0.000 1.860 135 H HN -0.063 8.217 8.280 -0.000 0.000 0.542 136 S N 0.686 115.804 115.700 -0.970 0.000 2.528 136 S HA -0.118 4.352 4.470 -0.000 0.000 0.244 136 S C 0.671 175.129 174.600 -0.236 0.000 0.982 136 S CA 1.718 59.581 58.200 -0.562 0.000 0.953 136 S CB -0.105 62.804 63.200 -0.483 0.000 0.754 136 S HN 0.724 9.034 8.310 -0.000 0.000 0.529 137 E N -0.282 119.792 120.200 -0.210 0.000 2.453 137 E HA 0.246 4.596 4.350 -0.000 0.000 0.211 137 E C -0.727 176.030 176.600 0.263 0.000 0.897 137 E CA -0.013 56.492 56.400 0.176 0.000 1.063 137 E CB 1.190 31.027 29.700 0.229 0.000 1.080 137 E HN 0.297 8.657 8.360 -0.000 0.000 0.512 138 V N 2.110 122.067 119.914 0.071 0.000 2.417 138 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 138 V C -0.823 175.185 176.094 -0.143 0.000 1.024 138 V CA -0.505 61.853 62.300 0.096 0.000 0.861 138 V CB 0.706 32.575 31.823 0.077 0.000 0.985 138 V HN 0.005 8.195 8.190 -0.000 0.000 0.436 139 F N 1.995 121.986 119.950 0.069 0.000 2.631 139 F HA 0.965 5.492 4.527 -0.000 0.000 0.328 139 F C 0.375 176.221 175.800 0.077 0.000 1.067 139 F CA -0.512 57.534 58.000 0.078 0.000 0.969 139 F CB 2.129 41.165 39.000 0.060 0.000 1.332 139 F HN 0.661 8.961 8.300 -0.000 0.000 0.490 140 A N 0.992 123.990 122.820 0.296 0.000 2.493 140 A HA 0.849 5.169 4.320 -0.000 0.000 0.300 140 A C -1.777 175.930 177.584 0.204 0.000 1.152 140 A CA -0.917 51.227 52.037 0.178 0.000 0.643 140 A CB 2.230 21.277 19.000 0.077 0.000 1.316 140 A HN 0.788 8.938 8.150 -0.000 0.000 0.469 141 K N -0.614 119.850 120.400 0.106 0.000 2.532 141 K HA 0.785 5.105 4.320 -0.000 0.000 0.265 141 K C -1.760 174.841 176.600 0.002 0.000 0.948 141 K CA -0.794 55.572 56.287 0.131 0.000 0.842 141 K CB 2.127 34.700 32.500 0.122 0.000 1.392 141 K HN 0.586 8.836 8.250 -0.000 0.000 0.436 142 V N 2.185 122.117 119.914 0.030 0.000 2.789 142 V HA 0.362 4.482 4.120 -0.000 0.000 0.311 142 V C -0.637 175.488 176.094 0.052 0.000 1.073 142 V CA -1.057 61.218 62.300 -0.042 0.000 0.921 142 V CB 1.945 33.652 31.823 -0.193 0.000 1.009 142 V HN 0.813 9.003 8.190 -0.000 0.000 0.426 143 I N 5.376 125.964 120.570 0.029 0.000 2.322 143 I HA 0.424 4.594 4.170 -0.000 0.000 0.292 143 I C -0.513 175.641 176.117 0.061 0.000 1.060 143 I CA 0.334 61.666 61.300 0.053 0.000 1.309 143 I CB 1.169 39.188 38.000 0.032 0.000 1.415 143 I HN 0.369 8.579 8.210 -0.000 0.000 0.492 144 V N 7.537 127.510 119.914 0.098 0.000 2.630 144 V HA 0.378 4.498 4.120 -0.000 0.000 0.305 144 V C -0.048 176.113 176.094 0.112 0.000 1.046 144 V CA -0.875 61.479 62.300 0.090 0.000 0.934 144 V CB 1.959 33.833 31.823 0.086 0.000 1.003 144 V HN 0.781 8.971 8.190 -0.000 0.000 0.451 145 N N 2.454 121.201 118.700 0.079 0.000 2.569 145 N HA 0.373 5.113 4.740 -0.000 0.000 0.254 145 N C -1.059 174.488 175.510 0.061 0.000 1.004 145 N CA -0.327 52.775 53.050 0.086 0.000 0.904 145 N CB 1.478 39.999 38.487 0.056 0.000 1.165 145 N HN 0.400 8.780 8.380 -0.000 0.000 0.513 146 V N 3.779 123.735 119.914 0.070 0.000 2.427 146 V HA 0.218 4.338 4.120 -0.000 0.000 0.268 146 V C 0.260 176.374 176.094 0.033 0.000 1.046 146 V CA -0.507 61.802 62.300 0.015 0.000 0.970 146 V CB 0.706 32.496 31.823 -0.055 0.000 1.001 146 V HN 0.364 8.554 8.190 -0.000 0.000 0.476 147 V N 4.360 124.285 119.914 0.019 0.000 2.617 147 V HA 0.634 4.754 4.120 -0.000 0.000 0.298 147 V C 0.704 176.805 176.094 0.012 0.000 1.048 147 V CA -0.671 61.641 62.300 0.019 0.000 0.964 147 V CB 1.727 33.561 31.823 0.018 0.000 1.004 147 V HN 0.953 9.143 8.190 -0.000 0.000 0.466 148 A N 3.420 126.246 122.820 0.010 0.000 2.409 148 A HA 0.498 4.818 4.320 -0.000 0.000 0.262 148 A C 0.052 177.645 177.584 0.015 0.000 1.113 148 A CA -0.027 52.013 52.037 0.004 0.000 0.790 148 A CB 0.171 19.170 19.000 -0.001 0.000 1.046 148 A HN 0.928 9.078 8.150 -0.000 0.000 0.496 149 E N 0.000 120.214 120.200 0.024 0.000 2.725 149 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 149 E CA 0.000 56.423 56.400 0.038 0.000 0.976 149 E CB 0.000 29.724 29.700 0.041 0.000 0.812 149 E HN 0.000 8.360 8.360 -0.000 0.000 0.440