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 2h3i_1_A DATA FIRST_RESID 2 DATA SEQUENCE GARASVLSGG ELDKWEKIRL RPGGKKQYKL KHIVWASREL ERFAVNPGLL DATA SEQUENCE ETSEGCRQIL GQLQPSLQTG SEELRSLYNT IAVLYCVHQR IDVKDTKEAL DATA SEQUENCE DKIEEEQNKS KKKAQQAAAD TGNNSQVSQN Y 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 2 G C 0.000 174.895 174.900 -0.009 0.000 0.946 2 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 3 A N -0.413 122.402 122.820 -0.009 0.000 2.067 3 A HA 0.065 4.381 4.320 -0.007 0.000 0.219 3 A C 0.271 177.849 177.584 -0.009 0.000 1.158 3 A CA 0.896 52.929 52.037 -0.008 0.000 0.661 3 A CB 0.144 19.139 19.000 -0.008 0.000 0.801 3 A HN -0.154 7.991 8.150 -0.009 0.000 0.452 4 R N -1.960 118.533 120.500 -0.011 0.000 2.536 4 R HA 0.142 4.475 4.340 -0.012 0.000 0.269 4 R C -1.827 174.463 176.300 -0.017 0.000 1.113 4 R CA -0.024 56.068 56.100 -0.013 0.000 0.948 4 R CB 1.769 32.061 30.300 -0.014 0.000 1.237 4 R HN -0.395 7.827 8.270 -0.012 0.040 0.441 5 A N 1.857 124.666 122.820 -0.019 0.000 2.356 5 A HA 0.250 4.554 4.320 -0.026 0.000 0.323 5 A C -0.797 176.767 177.584 -0.032 0.000 1.119 5 A CA -0.518 51.504 52.037 -0.024 0.000 0.790 5 A CB 1.170 20.157 19.000 -0.021 0.000 1.273 5 A HN 0.076 8.216 8.150 -0.016 0.000 0.452 6 S N 0.373 116.047 115.700 -0.043 0.000 3.088 6 S HA -0.202 4.223 4.470 -0.076 0.000 0.857 6 S C -0.022 174.546 174.600 -0.054 0.000 1.010 6 S CA 0.334 58.497 58.200 -0.061 0.000 1.289 6 S CB 0.305 63.465 63.200 -0.066 0.000 0.917 6 S HN 0.099 8.384 8.310 -0.042 0.000 0.254 7 V N 4.418 124.295 119.914 -0.061 0.000 2.607 7 V HA -0.101 3.996 4.120 -0.038 0.000 0.228 7 V C 0.009 176.078 176.094 -0.043 0.000 1.106 7 V CA 0.809 63.082 62.300 -0.046 0.000 1.141 7 V CB 0.965 32.762 31.823 -0.043 0.000 0.808 7 V HN 0.137 8.281 8.190 -0.076 0.000 0.501 8 L N -0.638 120.560 121.223 -0.041 0.000 3.505 8 L HA -0.319 4.030 4.340 0.015 0.000 0.392 8 L C 0.153 177.009 176.870 -0.024 0.000 1.042 8 L CA 0.549 55.375 54.840 -0.024 0.000 0.788 8 L CB -0.931 41.083 42.059 -0.075 0.000 1.235 8 L HN -0.126 8.080 8.230 -0.039 0.000 0.694 9 S N 4.536 120.235 115.700 -0.002 0.000 2.632 9 S HA 0.051 4.518 4.470 -0.005 0.000 0.267 9 S C 1.258 175.868 174.600 0.017 0.000 1.193 9 S CA -1.043 57.159 58.200 0.002 0.000 1.003 9 S CB 2.509 65.711 63.200 0.004 0.000 1.073 9 S HN -0.387 7.927 8.310 0.007 0.000 0.553 10 G N -0.048 108.763 108.800 0.019 0.000 2.511 10 G HA2 -0.278 3.705 3.960 0.037 0.000 0.216 10 G HA3 -0.278 3.698 3.960 0.026 0.000 0.216 10 G C 1.413 176.336 174.900 0.038 0.000 1.218 10 G CA 1.783 46.901 45.100 0.030 0.000 0.788 10 G HN 0.408 8.706 8.290 0.013 0.000 0.560 11 G N 1.070 109.888 108.800 0.030 0.000 2.545 11 G HA2 -0.393 3.585 3.960 0.030 0.000 0.222 11 G HA3 -0.393 3.582 3.960 0.025 0.000 0.222 11 G C 0.865 175.790 174.900 0.042 0.000 1.126 11 G CA 1.923 47.041 45.100 0.031 0.000 0.754 11 G HN 0.238 8.541 8.290 0.023 0.000 0.583 12 E N 0.161 120.389 120.200 0.047 0.000 2.122 12 E HA -0.172 4.216 4.350 0.064 0.000 0.190 12 E C 2.375 179.032 176.600 0.094 0.000 0.977 12 E CA 2.273 58.713 56.400 0.066 0.000 0.820 12 E CB 0.025 29.765 29.700 0.066 0.000 0.770 12 E HN -0.827 7.534 8.360 0.039 0.022 0.462 13 L N 1.277 122.554 121.223 0.090 0.000 2.081 13 L HA -0.394 4.057 4.340 0.186 0.000 0.212 13 L C 1.716 178.690 176.870 0.173 0.000 1.080 13 L CA 2.905 57.832 54.840 0.145 0.000 0.754 13 L CB -0.905 41.218 42.059 0.107 0.000 0.893 13 L HN 0.471 8.544 8.230 0.063 0.194 0.433 14 D N -2.284 118.182 120.400 0.109 0.000 2.203 14 D HA -0.403 4.289 4.640 0.086 0.000 0.199 14 D C 1.177 177.527 176.300 0.085 0.000 0.997 14 D CA 3.358 57.409 54.000 0.085 0.000 0.863 14 D CB 0.066 40.900 40.800 0.055 0.000 0.928 14 D HN -0.274 8.133 8.370 0.086 0.014 0.458 15 K N -2.770 117.690 120.400 0.099 0.000 2.137 15 K HA -0.089 4.256 4.320 0.042 0.000 0.202 15 K C 2.196 178.856 176.600 0.099 0.000 1.052 15 K CA 2.496 58.829 56.287 0.076 0.000 0.961 15 K CB 0.282 32.820 32.500 0.063 0.000 0.741 15 K HN -0.217 7.945 8.250 0.108 0.153 0.452 16 W N -0.008 121.275 121.300 -0.027 0.000 2.388 16 W HA -0.251 4.349 4.660 -0.099 0.000 0.294 16 W C 1.090 177.634 176.519 0.042 0.000 1.212 16 W CA 2.902 60.224 57.345 -0.038 0.000 1.271 16 W CB 0.010 29.448 29.460 -0.036 0.000 1.126 16 W HN -0.805 7.458 8.180 0.302 0.097 0.535 17 E N -4.110 116.162 120.200 0.121 0.000 2.511 17 E HA -0.030 4.563 4.350 -0.008 -0.248 0.196 17 E C 0.488 177.079 176.600 -0.016 0.000 1.066 17 E CA 1.051 57.479 56.400 0.047 0.000 0.871 17 E CB -0.316 29.462 29.700 0.131 0.000 0.863 17 E HN -0.130 8.372 8.360 0.237 0.000 0.520 18 K N -2.363 118.019 120.400 -0.030 0.000 2.361 18 K HA -0.072 4.234 4.320 -0.023 0.000 0.196 18 K C -0.101 176.459 176.600 -0.066 0.000 1.039 18 K CA -0.193 56.073 56.287 -0.035 0.000 1.001 18 K CB 0.863 33.353 32.500 -0.017 0.000 0.795 18 K HN -0.563 7.459 8.250 -0.018 0.217 0.495 19 I N 0.494 120.995 120.570 -0.115 0.000 2.441 19 I HA -0.175 3.947 4.170 -0.080 0.000 0.287 19 I C -0.924 175.174 176.117 -0.032 0.000 1.049 19 I CA 0.465 61.708 61.300 -0.096 0.000 1.381 19 I CB 0.530 38.397 38.000 -0.222 0.000 1.409 19 I HN -0.901 7.172 8.210 -0.171 0.035 0.523 20 R N 4.362 124.826 120.500 -0.059 0.000 2.649 20 R HA 0.055 4.470 4.340 -0.156 -0.169 0.270 20 R C 1.290 177.455 176.300 -0.225 0.000 1.105 20 R CA 0.939 56.962 56.100 -0.128 0.000 1.193 20 R CB 0.884 31.126 30.300 -0.098 0.000 1.120 20 R HN 0.078 8.316 8.270 -0.054 0.000 0.561 21 L N -1.553 119.464 121.223 -0.343 0.000 2.269 21 L HA 0.189 4.125 4.340 -0.674 0.000 0.200 21 L C 1.034 177.757 176.870 -0.245 0.000 1.069 21 L CA 0.976 55.531 54.840 -0.475 0.000 0.804 21 L CB 0.911 42.644 42.059 -0.544 0.000 0.987 21 L HN 0.323 8.306 8.230 -0.273 0.083 0.468 22 R N -2.444 117.951 120.500 -0.175 0.000 2.691 22 R HA 0.319 4.596 4.340 -0.104 0.000 0.259 22 R C -1.156 175.097 176.300 -0.080 0.000 1.048 22 R CA -1.805 54.228 56.100 -0.112 0.000 1.086 22 R CB 0.608 30.849 30.300 -0.097 0.000 1.166 22 R HN -0.377 7.784 8.270 -0.180 0.000 0.526 23 P HA -0.012 4.745 4.420 -0.038 -0.360 0.214 23 P C -0.046 177.231 177.300 -0.039 0.000 1.162 23 P CA 1.849 64.925 63.100 -0.040 0.000 0.874 23 P CB 0.525 32.208 31.700 -0.029 0.000 0.784 24 G N -2.453 106.324 108.800 -0.039 0.000 3.605 24 G HA2 0.075 4.015 3.960 -0.032 0.000 0.277 24 G HA3 0.075 4.017 3.960 -0.030 0.000 0.277 24 G C -0.568 174.307 174.900 -0.040 0.000 1.093 24 G CA -0.470 44.609 45.100 -0.035 0.000 0.821 24 G HN -0.168 8.098 8.290 -0.039 0.000 0.532 25 G N -0.404 108.364 108.800 -0.053 0.000 2.671 25 G HA2 0.119 4.049 3.960 -0.050 0.000 0.275 25 G HA3 0.119 4.037 3.960 -0.071 0.000 0.275 25 G C -1.682 173.182 174.900 -0.060 0.000 1.368 25 G CA -0.725 44.340 45.100 -0.059 0.000 1.044 25 G HN -0.882 7.293 8.290 -0.058 0.081 0.543 26 K N -3.048 117.313 120.400 -0.064 0.000 2.517 26 K HA 0.111 4.397 4.320 -0.058 0.000 0.210 26 K C -0.818 175.737 176.600 -0.074 0.000 1.166 26 K CA -0.597 55.654 56.287 -0.060 0.000 1.030 26 K CB 1.014 33.487 32.500 -0.045 0.000 0.974 26 K HN 0.049 8.259 8.250 -0.067 0.000 0.585 27 K N 0.202 120.543 120.400 -0.099 0.000 2.295 27 K HA -0.022 4.242 4.320 -0.093 0.000 0.270 27 K C -0.541 175.958 176.600 -0.167 0.000 1.011 27 K CA 0.142 56.355 56.287 -0.123 0.000 0.953 27 K CB 0.742 33.154 32.500 -0.147 0.000 0.956 27 K HN -0.438 7.751 8.250 -0.101 0.000 0.477 28 Q N -0.622 119.085 119.800 -0.155 0.000 2.712 28 Q HA 0.533 4.885 4.340 -0.198 -0.131 0.267 28 Q C -0.499 175.351 176.000 -0.251 0.000 1.062 28 Q CA -1.176 54.524 55.803 -0.172 0.000 0.888 28 Q CB 3.432 32.124 28.738 -0.076 0.000 1.374 28 Q HN 0.022 8.225 8.270 -0.111 0.000 0.498 29 Y N -0.823 119.320 120.300 -0.261 0.000 2.352 29 Y HA 0.032 4.474 4.550 -0.180 0.000 0.326 29 Y C -0.619 175.327 175.900 0.078 0.000 1.166 29 Y CA 0.282 58.210 58.100 -0.287 0.000 1.182 29 Y CB 2.176 40.000 38.460 -1.061 0.000 1.216 29 Y HN -0.032 8.187 8.280 -0.102 0.000 0.474 30 K N 1.078 121.904 120.400 0.710 0.000 2.443 30 K HA 0.244 4.831 4.320 0.444 0.000 0.251 30 K C 0.105 177.062 176.600 0.595 0.000 0.972 30 K CA -1.921 54.666 56.287 0.500 0.000 0.833 30 K CB 2.757 35.368 32.500 0.185 0.000 1.317 30 K HN 0.150 9.207 8.250 1.344 0.000 0.441 31 L N 4.045 125.472 121.223 0.339 0.000 2.034 31 L HA -0.456 3.920 4.340 0.059 0.000 0.217 31 L C 1.556 178.497 176.870 0.119 0.000 1.077 31 L CA 4.095 59.026 54.840 0.152 0.000 0.769 31 L CB -0.597 41.500 42.059 0.062 0.000 0.890 31 L HN 0.666 9.063 8.230 0.279 0.000 0.435 32 K N -3.004 117.421 120.400 0.041 0.000 2.127 32 K HA -0.472 3.859 4.320 0.018 0.000 0.212 32 K C 2.384 179.012 176.600 0.047 0.000 1.050 32 K CA 3.493 59.758 56.287 -0.037 0.000 0.929 32 K CB -0.516 31.864 32.500 -0.200 0.000 0.715 32 K HN 0.360 8.625 8.250 0.035 0.006 0.457 33 H N -1.880 117.381 119.070 0.317 0.000 2.333 33 H HA -0.191 4.569 4.556 0.340 0.000 0.302 33 H C 2.449 177.994 175.328 0.361 0.000 1.075 33 H CA 3.769 60.066 56.048 0.416 0.000 1.348 33 H CB -0.006 30.153 29.762 0.662 0.000 1.393 33 H HN 0.068 8.246 8.280 0.032 0.121 0.509 34 I N -0.569 120.148 120.570 0.244 0.000 2.248 34 I HA -0.522 3.486 4.170 -0.269 0.000 0.248 34 I C 1.803 177.913 176.117 -0.012 0.000 1.107 34 I CA 3.584 64.786 61.300 -0.163 0.000 1.373 34 I CB -0.543 37.144 38.000 -0.522 0.000 1.055 34 I HN -0.716 7.609 8.210 0.312 0.072 0.418 35 V N -0.486 119.466 119.914 0.063 0.000 2.346 35 V HA -0.292 3.828 4.120 -0.001 0.000 0.244 35 V C 1.773 177.937 176.094 0.117 0.000 1.037 35 V CA 3.200 65.534 62.300 0.056 0.000 1.029 35 V CB -0.433 31.419 31.823 0.048 0.000 0.663 35 V HN -0.135 8.094 8.190 0.087 0.014 0.454 36 W N 0.665 121.980 121.300 0.024 0.000 2.359 36 W HA -0.454 4.218 4.660 0.020 0.000 0.275 36 W C -0.419 176.115 176.519 0.024 0.000 1.217 36 W CA 3.071 60.438 57.345 0.038 0.000 1.196 36 W CB 0.086 29.596 29.460 0.083 0.000 1.129 36 W HN 0.029 8.429 8.180 0.367 0.000 0.566 37 A N -4.296 118.681 122.820 0.262 0.000 1.887 37 A HA -0.137 4.106 4.320 -0.129 0.000 0.210 37 A C 2.124 179.635 177.584 -0.121 0.000 1.221 37 A CA 1.025 53.102 52.037 0.067 0.000 0.635 37 A CB 0.480 19.625 19.000 0.241 0.000 0.881 37 A HN -0.556 7.749 8.150 0.337 0.047 0.456 38 S N 0.647 116.310 115.700 -0.062 0.000 2.383 38 S HA -0.388 4.035 4.470 -0.078 0.000 0.229 38 S C 1.987 176.520 174.600 -0.112 0.000 1.030 38 S CA 3.281 61.432 58.200 -0.081 0.000 1.002 38 S CB -0.151 63.013 63.200 -0.060 0.000 0.829 38 S HN -0.448 7.856 8.310 -0.009 0.000 0.467 39 R N -0.711 119.706 120.500 -0.138 0.000 2.285 39 R HA -0.198 4.082 4.340 -0.100 0.000 0.213 39 R C 1.508 177.682 176.300 -0.211 0.000 1.068 39 R CA 2.240 58.250 56.100 -0.151 0.000 1.004 39 R CB -0.068 30.144 30.300 -0.148 0.000 0.873 39 R HN 0.123 8.303 8.270 -0.124 0.015 0.467 40 E N -0.021 119.988 120.200 -0.318 0.000 2.102 40 E HA -0.087 4.077 4.350 -0.310 0.000 0.190 40 E C 1.839 178.282 176.600 -0.262 0.000 0.971 40 E CA 2.136 58.294 56.400 -0.403 0.000 0.821 40 E CB 0.140 29.400 29.700 -0.733 0.000 0.777 40 E HN -0.284 7.671 8.360 -0.319 0.213 0.460 41 L N -0.346 120.749 121.223 -0.213 0.000 2.013 41 L HA -0.493 3.817 4.340 -0.051 0.000 0.212 41 L C 2.009 178.902 176.870 0.038 0.000 1.073 41 L CA 3.685 58.485 54.840 -0.066 0.000 0.753 41 L CB -0.476 41.552 42.059 -0.050 0.000 0.890 41 L HN -0.497 7.597 8.230 -0.227 0.000 0.432 42 E N -1.864 118.336 120.200 -0.000 0.000 2.130 42 E HA -0.365 4.084 4.350 0.021 -0.087 0.196 42 E C 2.995 179.630 176.600 0.057 0.000 0.998 42 E CA 2.883 59.294 56.400 0.019 0.000 0.806 42 E CB -0.239 29.456 29.700 -0.008 0.000 0.738 42 E HN -0.518 7.812 8.360 -0.043 0.003 0.459 43 R N -2.083 118.474 120.500 0.095 0.000 2.240 43 R HA -0.093 4.290 4.340 0.073 0.000 0.203 43 R C 1.359 177.797 176.300 0.230 0.000 1.011 43 R CA 1.480 57.664 56.100 0.140 0.000 1.007 43 R CB 0.195 30.583 30.300 0.146 0.000 0.911 43 R HN -0.584 7.614 8.270 0.064 0.110 0.468 44 F N -2.333 117.594 119.950 -0.039 0.000 2.663 44 F HA 0.049 4.563 4.527 -0.021 0.000 0.299 44 F C -0.737 175.055 175.800 -0.014 0.000 1.143 44 F CA -1.196 56.790 58.000 -0.024 0.000 1.387 44 F CB -0.640 38.349 39.000 -0.019 0.000 1.019 44 F HN -0.516 7.832 8.300 0.373 0.175 0.523 45 A N -2.852 120.035 122.820 0.110 0.000 2.816 45 A HA -0.325 4.019 4.320 0.040 0.000 0.270 45 A C -1.301 176.324 177.584 0.069 0.000 1.413 45 A CA 1.063 53.134 52.037 0.057 0.000 0.866 45 A CB -1.685 17.326 19.000 0.019 0.000 1.032 45 A HN -0.411 7.691 8.150 0.106 0.112 0.642 46 V N -1.421 118.551 119.914 0.096 0.000 2.459 46 V HA -0.008 4.147 4.120 0.059 0.000 0.295 46 V C -1.266 174.853 176.094 0.041 0.000 1.029 46 V CA -1.446 60.898 62.300 0.072 0.000 0.874 46 V CB 1.935 33.814 31.823 0.093 0.000 0.985 46 V HN -0.114 8.103 8.190 0.129 0.050 0.438 47 N N 7.720 126.436 118.700 0.027 0.000 2.483 47 N HA 0.030 4.776 4.740 0.010 0.000 0.264 47 N C -0.289 175.224 175.510 0.005 0.000 1.197 47 N CA -1.676 51.382 53.050 0.013 0.000 0.927 47 N CB 0.371 38.863 38.487 0.009 0.000 1.065 47 N HN 0.343 8.741 8.380 0.029 0.000 0.461 48 P HA 0.025 4.433 4.420 -0.020 0.000 0.234 48 P C 0.312 177.603 177.300 -0.015 0.000 1.167 48 P CA 1.010 64.100 63.100 -0.017 0.000 0.763 48 P CB 0.273 31.959 31.700 -0.024 0.000 0.835 49 G N -1.745 107.049 108.800 -0.010 0.000 3.088 49 G HA2 0.036 3.984 3.960 -0.020 0.000 0.212 49 G HA3 0.036 3.988 3.960 -0.013 0.000 0.212 49 G C 0.050 174.944 174.900 -0.010 0.000 1.173 49 G CA 0.097 45.189 45.100 -0.014 0.000 0.779 49 G HN 0.050 8.255 8.290 -0.006 0.081 0.540 50 L N -1.703 119.520 121.223 0.000 0.000 2.354 50 L HA 0.082 4.426 4.340 0.007 0.000 0.212 50 L C 1.150 178.034 176.870 0.023 0.000 1.091 50 L CA 0.611 55.458 54.840 0.012 0.000 0.828 50 L CB 0.397 42.471 42.059 0.024 0.000 0.973 50 L HN -0.800 7.339 8.230 0.001 0.092 0.461 51 L N -2.683 118.554 121.223 0.023 0.000 2.551 51 L HA -0.249 4.149 4.340 0.098 0.000 0.228 51 L C 1.529 178.436 176.870 0.061 0.000 1.153 51 L CA 1.665 56.539 54.840 0.058 0.000 0.851 51 L CB -0.706 41.365 42.059 0.021 0.000 0.959 51 L HN -0.690 7.545 8.230 0.009 0.000 0.451 52 E N -2.352 117.835 120.200 -0.021 0.000 2.208 52 E HA -0.234 4.069 4.350 -0.078 0.000 0.193 52 E C 0.225 176.677 176.600 -0.247 0.000 0.988 52 E CA 1.469 57.812 56.400 -0.096 0.000 0.828 52 E CB -0.113 29.542 29.700 -0.074 0.000 0.763 52 E HN 0.256 8.535 8.360 -0.018 0.070 0.478 53 T N -4.026 110.424 114.554 -0.174 0.000 2.856 53 T HA 0.241 4.377 4.350 -0.358 0.000 0.283 53 T C 1.037 175.686 174.700 -0.086 0.000 1.008 53 T CA -2.360 59.616 62.100 -0.206 0.000 0.997 53 T CB 3.053 71.865 68.868 -0.094 0.000 0.992 53 T HN -0.702 7.470 8.240 -0.076 0.023 0.454 54 S N 4.741 120.390 115.700 -0.086 0.000 2.383 54 S HA -0.436 4.226 4.470 0.321 0.000 0.229 54 S C 1.745 176.482 174.600 0.228 0.000 1.030 54 S CA 3.370 61.650 58.200 0.134 0.000 1.002 54 S CB -0.428 62.770 63.200 -0.002 0.000 0.829 54 S HN 0.528 8.716 8.310 -0.204 0.000 0.467 55 E N 1.836 122.109 120.200 0.122 0.000 2.110 55 E HA -0.217 4.243 4.350 0.183 0.000 0.193 55 E C 2.255 178.917 176.600 0.105 0.000 0.988 55 E CA 2.282 58.758 56.400 0.126 0.000 0.804 55 E CB -0.355 29.384 29.700 0.064 0.000 0.745 55 E HN 0.227 8.604 8.360 0.049 0.013 0.458 56 G N -1.545 107.300 108.800 0.076 0.000 2.440 56 G HA2 -0.296 3.691 3.960 0.045 0.000 0.218 56 G HA3 -0.296 3.828 3.960 0.045 -0.137 0.218 56 G C 1.189 176.136 174.900 0.078 0.000 1.154 56 G CA 2.236 47.372 45.100 0.060 0.000 0.767 56 G HN -0.214 8.019 8.290 0.055 0.090 0.552 57 C N 0.748 120.124 119.300 0.126 0.000 2.425 57 C HA -0.360 4.148 4.460 0.080 0.000 0.277 57 C C 1.243 176.257 174.990 0.041 0.000 1.280 57 C CA 4.597 63.683 59.018 0.113 0.000 1.744 57 C CB -0.579 27.283 27.740 0.203 0.000 1.989 57 C HN -0.711 7.612 8.230 0.166 0.006 0.491 58 R N -0.412 120.113 120.500 0.041 0.000 2.117 58 R HA -0.470 3.721 4.340 -0.248 0.000 0.243 58 R C 2.318 178.604 176.300 -0.023 0.000 1.143 58 R CA 3.849 59.904 56.100 -0.075 0.000 0.968 58 R CB -0.379 29.918 30.300 -0.006 0.000 0.863 58 R HN -0.565 7.712 8.270 0.150 0.083 0.444 59 Q N -2.394 117.419 119.800 0.021 0.000 2.172 59 Q HA -0.204 4.151 4.340 0.025 0.000 0.200 59 Q C 2.515 178.542 176.000 0.045 0.000 0.964 59 Q CA 3.043 58.864 55.803 0.030 0.000 0.855 59 Q CB -0.177 28.582 28.738 0.035 0.000 0.918 59 Q HN -0.533 7.748 8.270 0.038 0.012 0.444 60 I N 0.197 120.798 120.570 0.051 0.000 2.133 60 I HA -0.420 3.800 4.170 0.083 0.000 0.238 60 I C 2.334 178.516 176.117 0.109 0.000 1.074 60 I CA 3.662 65.007 61.300 0.075 0.000 1.342 60 I CB -0.062 37.976 38.000 0.064 0.000 1.053 60 I HN -0.917 7.211 8.210 0.044 0.108 0.404 61 L N -1.841 119.435 121.223 0.088 0.000 2.129 61 L HA -0.498 4.042 4.340 0.333 0.000 0.212 61 L C 2.534 179.550 176.870 0.244 0.000 1.087 61 L CA 3.181 58.139 54.840 0.197 0.000 0.757 61 L CB -0.794 41.255 42.059 -0.017 0.000 0.896 61 L HN 0.473 8.721 8.230 0.030 0.000 0.434 62 G N -3.327 105.540 108.800 0.111 0.000 2.418 62 G HA2 -0.337 3.673 3.960 0.084 0.000 0.217 62 G HA3 -0.337 3.653 3.960 0.049 0.000 0.217 62 G C 0.486 175.430 174.900 0.074 0.000 1.158 62 G CA 1.673 46.821 45.100 0.080 0.000 0.771 62 G HN -0.518 7.791 8.290 0.067 0.020 0.545 63 Q N -0.223 119.627 119.800 0.083 0.000 2.083 63 Q HA -0.154 4.215 4.340 0.048 0.000 0.198 63 Q C 1.804 177.853 176.000 0.081 0.000 0.969 63 Q CA 2.705 58.552 55.803 0.073 0.000 0.838 63 Q CB 0.279 29.067 28.738 0.083 0.000 0.900 63 Q HN -0.647 7.584 8.270 0.091 0.093 0.436 64 L N -3.012 118.290 121.223 0.131 0.000 2.291 64 L HA -0.300 4.114 4.340 0.123 0.000 0.214 64 L C 1.666 178.509 176.870 -0.045 0.000 1.120 64 L CA 1.659 56.572 54.840 0.121 0.000 0.799 64 L CB -0.592 41.614 42.059 0.244 0.000 0.925 64 L HN -0.323 8.006 8.230 0.166 0.000 0.446 65 Q N -0.035 119.738 119.800 -0.045 0.000 1.985 65 Q HA -0.213 3.814 4.340 -0.523 0.000 0.207 65 Q C 0.005 175.914 176.000 -0.152 0.000 0.996 65 Q CA 5.094 60.784 55.803 -0.189 0.000 0.851 65 Q CB -1.892 26.834 28.738 -0.020 0.000 0.921 65 Q HN -0.022 8.147 8.270 0.076 0.147 0.418 66 P HA -0.002 4.386 4.420 -0.054 0.000 0.239 66 P C 0.061 177.333 177.300 -0.047 0.000 1.184 66 P CA 1.560 64.631 63.100 -0.049 0.000 0.760 66 P CB -0.626 31.061 31.700 -0.023 0.000 0.884 67 S N -2.626 113.044 115.700 -0.050 0.000 2.511 67 S HA 0.211 4.664 4.470 -0.028 0.000 0.214 67 S C 0.865 175.443 174.600 -0.038 0.000 0.997 67 S CA 0.235 58.418 58.200 -0.028 0.000 0.908 67 S CB 1.082 64.287 63.200 0.008 0.000 0.803 67 S HN -0.445 7.596 8.310 -0.061 0.232 0.504 68 L N 1.333 122.494 121.223 -0.102 0.000 2.263 68 L HA -0.414 3.876 4.340 -0.084 0.000 0.216 68 L C 0.953 177.789 176.870 -0.057 0.000 1.111 68 L CA 3.077 57.845 54.840 -0.120 0.000 0.773 68 L CB -0.301 41.604 42.059 -0.257 0.000 0.906 68 L HN -0.556 7.422 8.230 -0.146 0.164 0.439 69 Q N -4.732 115.040 119.800 -0.048 0.000 2.304 69 Q HA -0.180 4.147 4.340 -0.022 0.000 0.204 69 Q C 1.438 177.429 176.000 -0.014 0.000 0.936 69 Q CA 2.034 57.821 55.803 -0.027 0.000 0.878 69 Q CB 0.675 29.396 28.738 -0.029 0.000 0.983 69 Q HN 0.144 8.329 8.270 -0.058 0.050 0.516 70 T N -2.620 111.923 114.554 -0.017 0.000 2.698 70 T HA -0.172 4.170 4.350 -0.013 0.000 0.260 70 T C 1.497 176.194 174.700 -0.005 0.000 1.044 70 T CA 1.389 63.480 62.100 -0.015 0.000 1.149 70 T CB 0.282 69.135 68.868 -0.024 0.000 0.864 70 T HN -0.421 7.732 8.240 -0.025 0.072 0.419 71 G N 1.524 110.326 108.800 0.004 0.000 2.720 71 G HA2 -0.193 3.770 3.960 0.005 0.000 0.237 71 G HA3 -0.193 3.806 3.960 0.065 0.000 0.237 71 G C -0.469 174.461 174.900 0.050 0.000 1.239 71 G CA -0.565 44.554 45.100 0.031 0.000 0.847 71 G HN -0.159 8.022 8.290 -0.000 0.109 0.593 72 S N 0.245 115.988 115.700 0.072 0.000 2.598 72 S HA 0.014 4.516 4.470 0.054 0.000 0.267 72 S C 1.379 176.041 174.600 0.103 0.000 1.189 72 S CA 0.189 58.434 58.200 0.075 0.000 1.010 72 S CB 1.488 64.733 63.200 0.075 0.000 1.084 72 S HN -0.286 8.071 8.310 0.078 0.000 0.541 73 E N 0.294 120.555 120.200 0.101 0.000 2.209 73 E HA -0.290 4.118 4.350 0.097 0.000 0.196 73 E C 1.674 178.376 176.600 0.170 0.000 0.993 73 E CA 3.068 59.536 56.400 0.113 0.000 0.819 73 E CB -0.225 29.532 29.700 0.094 0.000 0.745 73 E HN 0.516 8.928 8.360 0.086 0.000 0.477 74 E N -0.446 119.876 120.200 0.203 0.000 2.153 74 E HA -0.252 4.310 4.350 0.353 0.000 0.194 74 E C 2.251 179.029 176.600 0.296 0.000 0.988 74 E CA 2.898 59.468 56.400 0.283 0.000 0.811 74 E CB -0.003 29.850 29.700 0.256 0.000 0.746 74 E HN -0.614 7.817 8.360 0.172 0.032 0.466 75 L N -2.090 119.297 121.223 0.272 0.000 2.291 75 L HA -0.227 4.310 4.340 0.329 0.000 0.214 75 L C 1.446 178.449 176.870 0.221 0.000 1.120 75 L CA 2.670 57.680 54.840 0.283 0.000 0.799 75 L CB -0.006 42.207 42.059 0.256 0.000 0.925 75 L HN -0.532 7.713 8.230 0.233 0.124 0.446 76 R N -1.807 118.806 120.500 0.189 0.000 2.075 76 R HA -0.322 4.110 4.340 0.153 0.000 0.226 76 R C 1.842 178.266 176.300 0.206 0.000 1.114 76 R CA 3.185 59.385 56.100 0.166 0.000 0.972 76 R CB 0.049 30.417 30.300 0.113 0.000 0.869 76 R HN -0.697 7.530 8.270 0.182 0.152 0.437 77 S N 0.003 115.839 115.700 0.228 0.000 2.399 77 S HA -0.281 4.254 4.470 0.109 0.000 0.231 77 S C 1.700 176.489 174.600 0.316 0.000 1.022 77 S CA 3.368 61.693 58.200 0.209 0.000 0.983 77 S CB -0.350 62.966 63.200 0.193 0.000 0.803 77 S HN -0.374 8.082 8.310 0.243 0.000 0.480 78 L N 1.949 123.403 121.223 0.386 0.000 1.988 78 L HA -0.217 4.401 4.340 0.463 0.000 0.207 78 L C 1.503 178.527 176.870 0.257 0.000 1.071 78 L CA 2.428 57.462 54.840 0.323 0.000 0.744 78 L CB -1.161 40.961 42.059 0.105 0.000 0.893 78 L HN -0.796 7.622 8.230 0.353 0.023 0.433 79 Y N -0.393 119.975 120.300 0.114 0.000 2.151 79 Y HA -0.600 3.991 4.550 0.068 0.000 0.284 79 Y C 2.492 178.440 175.900 0.080 0.000 1.166 79 Y CA 4.178 62.327 58.100 0.082 0.000 1.163 79 Y CB -0.324 38.178 38.460 0.070 0.000 0.974 79 Y HN -0.568 7.935 8.280 0.372 0.000 0.511 80 N N -4.015 114.795 118.700 0.184 0.000 2.309 80 N HA -0.219 4.557 4.740 0.061 0.000 0.182 80 N C 1.843 177.398 175.510 0.076 0.000 1.018 80 N CA 2.708 55.818 53.050 0.100 0.000 0.876 80 N CB -0.382 38.170 38.487 0.107 0.000 0.972 80 N HN -0.459 8.061 8.380 0.251 0.010 0.434 81 T N 2.977 117.609 114.554 0.130 0.000 2.755 81 T HA -0.109 4.296 4.350 0.091 0.000 0.251 81 T C 1.668 176.425 174.700 0.096 0.000 1.044 81 T CA 3.337 65.531 62.100 0.157 0.000 1.154 81 T CB 0.178 69.241 68.868 0.325 0.000 0.866 81 T HN -0.337 7.856 8.240 0.175 0.152 0.416 82 I N 1.282 121.900 120.570 0.081 0.000 2.300 82 I HA -0.548 3.661 4.170 0.065 0.000 0.252 82 I C 1.387 177.486 176.117 -0.029 0.000 1.119 82 I CA 4.367 65.684 61.300 0.029 0.000 1.384 82 I CB -0.742 37.259 38.000 0.000 0.000 1.062 82 I HN 0.436 8.714 8.210 0.114 0.000 0.426 83 A N -1.088 121.653 122.820 -0.133 0.000 1.933 83 A HA -0.300 3.913 4.320 -0.179 0.000 0.218 83 A C 1.694 179.245 177.584 -0.054 0.000 1.175 83 A CA 3.188 55.130 52.037 -0.159 0.000 0.628 83 A CB -0.836 18.013 19.000 -0.251 0.000 0.814 83 A HN -0.294 7.745 8.150 -0.150 0.021 0.444 84 V N -1.016 118.836 119.914 -0.102 0.000 2.515 84 V HA -0.366 3.654 4.120 -0.166 0.000 0.250 84 V C 1.795 177.858 176.094 -0.051 0.000 1.058 84 V CA 3.731 65.913 62.300 -0.197 0.000 1.064 84 V CB -0.314 31.117 31.823 -0.654 0.000 0.675 84 V HN -0.365 7.646 8.190 -0.110 0.113 0.461 85 L N 0.651 121.934 121.223 0.101 0.000 1.988 85 L HA -0.340 4.051 4.340 0.085 0.000 0.207 85 L C 1.060 177.846 176.870 -0.141 0.000 1.071 85 L CA 3.431 58.283 54.840 0.019 0.000 0.744 85 L CB -0.417 41.633 42.059 -0.015 0.000 0.893 85 L HN -0.619 7.556 8.230 0.100 0.115 0.433 86 Y N -0.367 119.876 120.300 -0.094 0.000 2.139 86 Y HA -0.466 4.118 4.550 0.057 0.000 0.282 86 Y C 1.548 177.427 175.900 -0.035 0.000 1.179 86 Y CA 3.751 61.835 58.100 -0.026 0.000 1.161 86 Y CB -0.440 38.006 38.460 -0.024 0.000 0.970 86 Y HN -0.205 8.171 8.280 0.159 0.000 0.511 87 C N -2.664 116.612 119.300 -0.040 0.000 2.440 87 C HA -0.409 3.951 4.460 -0.166 0.000 0.278 87 C C 1.556 176.457 174.990 -0.149 0.000 1.295 87 C CA 4.591 63.544 59.018 -0.107 0.000 1.738 87 C CB -1.272 26.452 27.740 -0.027 0.000 1.987 87 C HN -0.415 7.850 8.230 0.076 0.011 0.492 88 V N 1.156 120.977 119.914 -0.154 0.000 2.427 88 V HA -0.415 3.661 4.120 -0.074 0.000 0.248 88 V C 1.771 177.802 176.094 -0.106 0.000 1.051 88 V CA 4.124 66.345 62.300 -0.131 0.000 1.048 88 V CB -0.047 31.708 31.823 -0.114 0.000 0.666 88 V HN -0.383 7.613 8.190 -0.150 0.104 0.456 89 H N -2.424 116.587 119.070 -0.099 0.000 2.470 89 H HA -0.024 4.485 4.556 -0.077 0.000 0.289 89 H C 2.644 177.860 175.328 -0.187 0.000 1.033 89 H CA 1.355 57.328 56.048 -0.125 0.000 1.331 89 H CB -0.333 29.356 29.762 -0.123 0.000 1.414 89 H HN -0.248 7.741 8.280 -0.314 0.103 0.545 90 Q N -2.114 117.571 119.800 -0.190 0.000 2.322 90 Q HA 0.014 4.252 4.340 -0.170 0.000 0.203 90 Q C -0.512 175.419 176.000 -0.115 0.000 0.923 90 Q CA -0.606 55.065 55.803 -0.221 0.000 0.949 90 Q CB -0.468 28.017 28.738 -0.421 0.000 1.039 90 Q HN -0.554 7.452 8.270 -0.274 0.100 0.496 91 R N -4.197 116.261 120.500 -0.070 0.000 3.953 91 R HA -0.437 3.889 4.340 -0.025 0.000 0.340 91 R C -0.786 175.487 176.300 -0.044 0.000 1.195 91 R CA 1.137 57.212 56.100 -0.040 0.000 0.929 91 R CB -1.845 28.437 30.300 -0.029 0.000 1.402 91 R HN -0.637 7.491 8.270 -0.058 0.107 0.540 92 I N -0.834 119.697 120.570 -0.065 0.000 2.365 92 I HA -0.064 4.086 4.170 -0.033 0.000 0.291 92 I C -0.966 175.126 176.117 -0.042 0.000 1.004 92 I CA -0.010 61.261 61.300 -0.048 0.000 1.311 92 I CB 0.647 38.619 38.000 -0.047 0.000 1.401 92 I HN -0.152 7.939 8.210 -0.097 0.061 0.491 93 D N 7.424 127.806 120.400 -0.030 0.000 2.373 93 D HA 0.182 4.797 4.640 -0.041 0.000 0.227 93 D C -0.192 176.090 176.300 -0.030 0.000 1.091 93 D CA -0.730 53.251 54.000 -0.032 0.000 0.840 93 D CB 0.988 41.774 40.800 -0.024 0.000 1.060 93 D HN 0.136 8.492 8.370 -0.024 0.000 0.502 94 V N -0.458 119.431 119.914 -0.041 0.000 3.295 94 V HA 0.335 4.441 4.120 -0.023 0.000 0.308 94 V C -0.325 175.748 176.094 -0.035 0.000 1.068 94 V CA -1.704 60.575 62.300 -0.035 0.000 1.062 94 V CB 1.831 33.628 31.823 -0.043 0.000 1.162 94 V HN -0.054 8.103 8.190 -0.055 0.000 0.456 95 K N -1.463 118.919 120.400 -0.029 0.000 2.348 95 K HA 0.032 4.333 4.320 -0.031 0.000 0.194 95 K C -1.665 174.913 176.600 -0.036 0.000 1.052 95 K CA 0.645 56.915 56.287 -0.030 0.000 1.004 95 K CB 0.740 33.226 32.500 -0.023 0.000 0.873 95 K HN 0.273 8.508 8.250 -0.024 0.000 0.523 96 D N -8.698 111.683 120.400 -0.032 0.000 2.890 96 D HA 0.054 4.817 4.640 -0.035 -0.144 0.306 96 D C -0.403 175.891 176.300 -0.010 0.000 1.280 96 D CA -0.511 53.469 54.000 -0.032 0.000 0.742 96 D CB 0.589 41.361 40.800 -0.047 0.000 1.266 96 D HN -0.832 7.522 8.370 -0.028 0.000 0.433 97 T N -0.983 113.571 114.554 0.000 0.000 3.077 97 T HA -0.364 4.019 4.350 0.055 0.000 0.269 97 T C 0.895 175.599 174.700 0.007 0.000 1.146 97 T CA 3.885 66.001 62.100 0.027 0.000 1.091 97 T CB -0.116 68.759 68.868 0.012 0.000 0.892 97 T HN 0.081 8.298 8.240 -0.038 0.000 0.533 98 K N 2.139 122.536 120.400 -0.005 0.000 2.108 98 K HA -0.065 4.262 4.320 0.012 0.000 0.204 98 K C 1.388 177.991 176.600 0.005 0.000 1.036 98 K CA 2.361 58.649 56.287 0.002 0.000 0.965 98 K CB -0.230 32.266 32.500 -0.007 0.000 0.804 98 K HN -0.741 7.551 8.250 -0.016 -0.051 0.454 99 E N -0.130 120.068 120.200 -0.003 0.000 2.265 99 E HA -0.280 4.072 4.350 0.004 0.000 0.196 99 E C 2.347 178.946 176.600 -0.000 0.000 0.996 99 E CA 2.813 59.213 56.400 -0.001 0.000 0.832 99 E CB -0.249 29.447 29.700 -0.007 0.000 0.756 99 E HN -0.230 8.474 8.360 -0.010 -0.349 0.491 100 A N -0.298 122.518 122.820 -0.008 0.000 1.854 100 A HA -0.173 4.142 4.320 -0.008 0.000 0.214 100 A C 1.199 178.774 177.584 -0.015 0.000 1.192 100 A CA 2.923 54.951 52.037 -0.015 0.000 0.611 100 A CB -0.318 18.659 19.000 -0.039 0.000 0.832 100 A HN -0.137 7.969 8.150 -0.009 0.039 0.442 101 L N -1.476 119.740 121.223 -0.010 0.000 2.012 101 L HA -0.344 3.953 4.340 -0.072 0.000 0.210 101 L C 1.797 178.689 176.870 0.037 0.000 1.073 101 L CA 2.969 57.810 54.840 0.002 0.000 0.748 101 L CB -1.180 40.918 42.059 0.065 0.000 0.891 101 L HN -0.680 7.549 8.230 -0.002 0.000 0.431 102 D N -1.333 119.090 120.400 0.038 0.000 2.144 102 D HA -0.296 4.377 4.640 0.056 0.000 0.200 102 D C 2.475 178.794 176.300 0.032 0.000 0.978 102 D CA 3.899 57.923 54.000 0.040 0.000 0.833 102 D CB -0.212 40.606 40.800 0.029 0.000 0.961 102 D HN -0.174 8.214 8.370 0.029 0.000 0.470 103 K N -2.813 117.601 120.400 0.024 0.000 2.211 103 K HA -0.215 4.122 4.320 0.029 0.000 0.204 103 K C 2.044 178.664 176.600 0.033 0.000 1.047 103 K CA 2.620 58.924 56.287 0.029 0.000 0.935 103 K CB -0.113 32.406 32.500 0.031 0.000 0.728 103 K HN -0.427 7.756 8.250 0.018 0.078 0.452 104 I N -2.861 117.718 120.570 0.015 0.000 2.731 104 I HA -0.123 4.040 4.170 -0.012 0.000 0.260 104 I C 1.747 177.873 176.117 0.016 0.000 1.138 104 I CA 2.374 63.663 61.300 -0.018 0.000 1.461 104 I CB 0.878 38.809 38.000 -0.114 0.000 1.128 104 I HN -0.842 7.231 8.210 0.008 0.142 0.438 105 E N 0.973 121.207 120.200 0.058 0.000 2.150 105 E HA -0.359 4.055 4.350 0.107 0.000 0.193 105 E C 2.053 178.683 176.600 0.050 0.000 0.985 105 E CA 3.087 59.538 56.400 0.085 0.000 0.814 105 E CB -0.097 29.668 29.700 0.108 0.000 0.752 105 E HN -0.103 8.214 8.360 0.055 0.076 0.466 106 E N -1.604 118.620 120.200 0.039 0.000 2.216 106 E HA -0.222 4.145 4.350 0.029 0.000 0.192 106 E C 1.988 178.604 176.600 0.027 0.000 0.988 106 E CA 2.570 58.988 56.400 0.030 0.000 0.834 106 E CB 0.009 29.725 29.700 0.027 0.000 0.772 106 E HN 0.127 8.390 8.360 0.039 0.121 0.479 107 E N -0.616 119.600 120.200 0.027 0.000 2.152 107 E HA -0.271 4.096 4.350 0.028 0.000 0.192 107 E C 2.059 178.671 176.600 0.019 0.000 0.983 107 E CA 2.766 59.181 56.400 0.025 0.000 0.818 107 E CB -0.174 29.543 29.700 0.028 0.000 0.758 107 E HN -0.424 7.821 8.360 0.028 0.131 0.467 108 Q N -1.339 118.472 119.800 0.018 0.000 2.230 108 Q HA -0.234 4.114 4.340 0.012 0.000 0.202 108 Q C 2.411 178.422 176.000 0.018 0.000 0.963 108 Q CA 2.851 58.665 55.803 0.018 0.000 0.866 108 Q CB -0.237 28.517 28.738 0.026 0.000 0.931 108 Q HN -0.533 7.732 8.270 0.023 0.019 0.452 109 N N 0.176 118.888 118.700 0.020 0.000 2.270 109 N HA -0.217 4.532 4.740 0.015 0.000 0.181 109 N C 2.074 177.593 175.510 0.015 0.000 1.016 109 N CA 3.079 56.139 53.050 0.017 0.000 0.870 109 N CB -0.184 38.313 38.487 0.018 0.000 0.979 109 N HN -0.581 7.686 8.380 0.023 0.128 0.431 110 K N -0.168 120.242 120.400 0.017 0.000 2.155 110 K HA -0.178 4.151 4.320 0.014 0.000 0.203 110 K C 1.887 178.496 176.600 0.015 0.000 1.052 110 K CA 2.967 59.264 56.287 0.016 0.000 0.948 110 K CB 0.044 32.555 32.500 0.018 0.000 0.728 110 K HN -0.691 7.570 8.250 0.019 0.000 0.448 111 S N -0.954 114.756 115.700 0.016 0.000 2.428 111 S HA -0.211 4.269 4.470 0.015 0.000 0.230 111 S C 1.540 176.147 174.600 0.012 0.000 1.014 111 S CA 2.607 60.816 58.200 0.015 0.000 0.957 111 S CB -0.200 63.009 63.200 0.015 0.000 0.784 111 S HN -0.484 7.836 8.310 0.016 0.000 0.499 112 K N 2.037 122.444 120.400 0.012 0.000 2.026 112 K HA -0.353 3.973 4.320 0.009 0.000 0.208 112 K C 2.134 178.740 176.600 0.009 0.000 1.048 112 K CA 3.310 59.603 56.287 0.010 0.000 0.929 112 K CB -0.221 32.284 32.500 0.009 0.000 0.713 112 K HN -0.565 7.569 8.250 0.013 0.123 0.439 113 K N -2.575 117.831 120.400 0.009 0.000 2.025 113 K HA -0.250 4.074 4.320 0.007 0.000 0.207 113 K C 2.619 179.224 176.600 0.008 0.000 1.049 113 K CA 2.812 59.104 56.287 0.008 0.000 0.933 113 K CB -0.163 32.342 32.500 0.009 0.000 0.714 113 K HN -0.743 7.513 8.250 0.010 0.000 0.438 114 K N -1.409 118.996 120.400 0.010 0.000 2.209 114 K HA -0.199 4.126 4.320 0.009 0.000 0.204 114 K C 2.340 178.945 176.600 0.009 0.000 1.048 114 K CA 2.457 58.750 56.287 0.010 0.000 0.940 114 K CB 0.090 32.597 32.500 0.012 0.000 0.729 114 K HN -0.671 7.585 8.250 0.011 0.000 0.451 115 A N -1.531 121.295 122.820 0.009 0.000 2.016 115 A HA -0.045 4.280 4.320 0.009 0.000 0.217 115 A C 0.904 178.493 177.584 0.007 0.000 1.162 115 A CA 2.261 54.303 52.037 0.008 0.000 0.662 115 A CB -0.172 18.834 19.000 0.009 0.000 0.812 115 A HN -0.369 7.653 8.150 0.009 0.134 0.450 116 Q N -3.130 116.674 119.800 0.007 0.000 2.206 116 Q HA 0.173 4.516 4.340 0.005 0.000 0.265 116 Q C -0.024 175.979 176.000 0.005 0.000 0.866 116 Q CA 0.095 55.901 55.803 0.005 0.000 1.073 116 Q CB 0.055 28.796 28.738 0.005 0.000 1.165 116 Q HN -0.443 7.696 8.270 0.007 0.136 0.465 117 Q N -0.716 119.088 119.800 0.006 0.000 2.391 117 Q HA 0.015 4.358 4.340 0.005 0.000 0.243 117 Q C 0.847 176.850 176.000 0.005 0.000 0.874 117 Q CA 1.164 56.971 55.803 0.006 0.000 0.950 117 Q CB 0.576 29.318 28.738 0.006 0.000 1.103 117 Q HN -0.320 7.875 8.270 0.006 0.079 0.544 118 A N 0.869 123.693 122.820 0.006 0.000 2.019 118 A HA -0.192 4.131 4.320 0.005 0.000 0.219 118 A C 0.733 178.319 177.584 0.004 0.000 1.164 118 A CA 2.317 54.357 52.037 0.005 0.000 0.644 118 A CB -0.523 18.481 19.000 0.006 0.000 0.805 118 A HN 0.137 8.290 8.150 0.006 0.000 0.449 119 A N -2.584 120.239 122.820 0.004 0.000 2.032 119 A HA -0.318 4.004 4.320 0.003 0.000 0.221 119 A C 1.375 178.961 177.584 0.003 0.000 1.165 119 A CA 2.350 54.389 52.037 0.003 0.000 0.645 119 A CB -0.827 18.175 19.000 0.003 0.000 0.807 119 A HN 0.113 8.234 8.150 0.004 0.032 0.453 120 A N -1.850 120.972 122.820 0.003 0.000 1.877 120 A HA -0.258 4.064 4.320 0.003 0.000 0.216 120 A C 1.214 178.800 177.584 0.003 0.000 1.186 120 A CA 2.778 54.817 52.037 0.003 0.000 0.620 120 A CB -0.740 18.262 19.000 0.003 0.000 0.822 120 A HN -0.253 7.758 8.150 0.004 0.141 0.443 121 D N -3.416 116.986 120.400 0.003 0.000 2.221 121 D HA -0.213 4.429 4.640 0.003 0.000 0.204 121 D C 1.688 177.990 176.300 0.003 0.000 0.982 121 D CA 2.346 56.348 54.000 0.003 0.000 0.857 121 D CB -0.252 40.550 40.800 0.004 0.000 0.934 121 D HN -0.252 8.120 8.370 0.004 0.000 0.475 122 T N -0.852 113.703 114.554 0.003 0.000 2.851 122 T HA -0.008 4.344 4.350 0.003 0.000 0.262 122 T C 1.010 175.711 174.700 0.002 0.000 1.043 122 T CA 1.880 63.982 62.100 0.003 0.000 1.140 122 T CB 0.509 69.378 68.868 0.003 0.000 0.872 122 T HN -0.748 7.362 8.240 0.003 0.132 0.446 123 G N 1.843 110.645 108.800 0.002 0.000 2.699 123 G HA2 -0.205 3.756 3.960 0.002 0.000 0.246 123 G HA3 -0.205 3.756 3.960 0.002 0.000 0.246 123 G C -1.494 173.407 174.900 0.002 0.000 1.219 123 G CA -0.494 44.607 45.100 0.002 0.000 0.866 123 G HN -0.560 7.654 8.290 0.002 0.078 0.572 124 N N -1.358 117.343 118.700 0.001 0.000 2.470 124 N HA -0.183 4.558 4.740 0.001 0.000 0.268 124 N C -0.268 175.242 175.510 0.001 0.000 1.136 124 N CA 0.622 53.673 53.050 0.001 0.000 0.961 124 N CB 0.639 39.127 38.487 0.001 0.000 1.067 124 N HN 0.076 8.456 8.380 0.001 0.000 0.468 125 N N 5.478 124.179 118.700 0.001 0.000 2.816 125 N HA 0.188 4.928 4.740 0.001 0.000 0.236 125 N C -1.316 174.194 175.510 0.001 0.000 1.076 125 N CA -0.239 52.812 53.050 0.001 0.000 0.902 125 N CB 0.694 39.182 38.487 0.002 0.000 1.149 125 N HN 0.283 8.664 8.380 0.002 0.000 0.506 126 S N 0.958 116.659 115.700 0.001 0.000 2.667 126 S HA 0.257 4.728 4.470 0.001 0.000 0.304 126 S C -0.069 174.532 174.600 0.000 0.000 1.135 126 S CA -0.369 57.831 58.200 0.001 0.000 1.125 126 S CB 0.804 64.004 63.200 0.000 0.000 0.996 126 S HN 0.200 8.510 8.310 0.001 0.000 0.474 127 Q N 4.417 124.217 119.800 0.000 0.000 2.237 127 Q HA 0.338 4.678 4.340 -0.000 0.000 0.219 127 Q C -1.015 174.985 176.000 -0.000 0.000 0.999 127 Q CA -0.173 55.630 55.803 0.000 0.000 0.959 127 Q CB 0.964 29.703 28.738 0.001 0.000 1.173 127 Q HN 0.463 8.733 8.270 0.001 0.000 0.527 128 V N -0.536 119.377 119.914 -0.001 0.000 2.971 128 V HA 0.134 4.253 4.120 -0.001 0.000 0.281 128 V C -2.157 173.935 176.094 -0.003 0.000 1.470 128 V CA -0.169 62.130 62.300 -0.002 0.000 0.966 128 V CB 1.446 33.267 31.823 -0.003 0.000 1.156 128 V HN 0.223 8.412 8.190 -0.001 0.000 0.441 129 S N 7.029 122.727 115.700 -0.003 0.000 2.546 129 S HA 0.491 4.956 4.470 -0.008 0.000 0.272 129 S C -1.654 172.943 174.600 -0.006 0.000 1.140 129 S CA -0.475 57.722 58.200 -0.005 0.000 0.920 129 S CB 1.048 64.247 63.200 -0.002 0.000 1.083 129 S HN 0.067 8.376 8.310 -0.002 0.000 0.476 130 Q N 3.278 123.071 119.800 -0.013 0.000 2.166 130 Q HA 0.338 4.673 4.340 -0.009 0.000 0.226 130 Q C -1.204 174.787 176.000 -0.014 0.000 0.989 130 Q CA -0.411 55.382 55.803 -0.016 0.000 0.966 130 Q CB 1.661 30.381 28.738 -0.030 0.000 1.173 130 Q HN 0.221 8.481 8.270 -0.017 0.000 0.509 131 N N -2.266 116.426 118.700 -0.013 0.000 3.020 131 N HA 0.140 4.876 4.740 -0.006 0.000 0.248 131 N C -1.636 173.886 175.510 0.020 0.000 1.480 131 N CA -0.519 52.536 53.050 0.010 0.000 0.874 131 N CB 1.462 39.976 38.487 0.044 0.000 1.433 131 N HN 0.344 8.715 8.380 -0.015 0.000 0.530 132 Y N 0.000 120.300 120.300 0.001 0.000 2.660 132 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 132 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 132 Y CB 0.000 38.460 38.460 0.001 0.000 1.050 132 Y HN 0.000 8.395 8.280 0.192 0.000 0.758