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 2jnk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKTNLGELI NQGKSLLDES VEGFNVGEYH KGAKDGLTVE INKAEEVFNK DATA SEQUENCE EDATEEEINL AKESLEGAIA RFNSLLIEES TGDFNGNGKI DIGDLAMVSK DATA SEQUENCE NIGSTTNTSL DLNKDGSIDE YEISFINHRI LNLEHHHHHH 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 4.476 4.480 -0.006 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 D N 1.944 122.342 120.400 -0.002 0.000 2.273 2 D HA -0.092 4.557 4.640 0.016 0.000 0.247 2 D C 0.888 177.205 176.300 0.029 0.000 1.313 2 D CA 0.616 54.619 54.000 0.004 0.000 0.974 2 D CB 0.499 41.288 40.800 -0.017 0.000 1.157 2 D HN -0.119 8.240 8.370 -0.018 0.000 0.533 3 K N -6.928 113.498 120.400 0.044 0.000 3.088 3 K HA -0.462 3.930 4.320 0.119 0.000 0.273 3 K C 0.777 177.515 176.600 0.231 0.000 1.111 3 K CA 0.825 57.191 56.287 0.132 0.000 0.803 3 K CB -2.474 30.057 32.500 0.051 0.000 1.226 3 K HN 0.530 8.796 8.250 0.027 0.000 0.485 4 T N -0.014 114.618 114.554 0.130 0.000 2.622 4 T HA -0.450 3.979 4.350 0.131 0.000 0.266 4 T C 1.513 176.258 174.700 0.074 0.000 1.047 4 T CA 5.531 67.694 62.100 0.104 0.000 1.159 4 T CB -0.189 68.714 68.868 0.057 0.000 0.863 4 T HN 0.166 8.418 8.240 0.086 0.039 0.422 5 N N 0.017 118.751 118.700 0.057 0.000 2.184 5 N HA -0.330 4.417 4.740 0.012 0.000 0.190 5 N C 1.510 177.029 175.510 0.016 0.000 1.011 5 N CA 3.219 56.286 53.050 0.029 0.000 0.867 5 N CB -0.187 38.316 38.487 0.027 0.000 0.993 5 N HN -0.031 8.384 8.380 0.058 0.000 0.433 6 L N -1.175 120.088 121.223 0.067 0.000 2.013 6 L HA -0.041 4.288 4.340 -0.018 0.000 0.204 6 L C 1.924 178.658 176.870 -0.226 0.000 1.081 6 L CA 2.754 57.608 54.840 0.025 0.000 0.751 6 L CB -1.076 41.140 42.059 0.263 0.000 0.901 6 L HN -0.575 7.612 8.230 0.129 0.120 0.440 7 G N -2.965 105.649 108.800 -0.310 0.000 2.516 7 G HA2 -0.362 2.646 3.960 -1.586 0.000 0.221 7 G HA3 -0.362 3.420 3.960 -0.297 0.000 0.221 7 G C 1.475 176.193 174.900 -0.304 0.000 1.107 7 G CA 2.444 47.104 45.100 -0.733 0.000 0.747 7 G HN 0.449 8.893 8.290 0.257 0.000 0.567 8 E N -0.211 119.904 120.200 -0.141 0.000 2.276 8 E HA 0.025 4.321 4.350 -0.089 0.000 0.193 8 E C 0.636 177.176 176.600 -0.099 0.000 0.983 8 E CA 1.194 57.541 56.400 -0.090 0.000 0.861 8 E CB -0.079 29.601 29.700 -0.034 0.000 0.817 8 E HN 0.070 8.314 8.360 -0.089 0.062 0.485 9 L N -2.064 119.091 121.223 -0.113 0.000 2.556 9 L HA 0.113 4.406 4.340 -0.078 0.000 0.226 9 L C 1.335 178.126 176.870 -0.132 0.000 1.089 9 L CA 1.124 55.906 54.840 -0.097 0.000 0.864 9 L CB 1.548 43.568 42.059 -0.066 0.000 1.067 9 L HN -0.421 7.611 8.230 -0.124 0.124 0.477 10 I N -4.534 115.914 120.570 -0.203 0.000 2.731 10 I HA 0.068 4.137 4.170 -0.169 0.000 0.260 10 I C 0.435 176.415 176.117 -0.228 0.000 1.138 10 I CA 2.272 63.437 61.300 -0.226 0.000 1.461 10 I CB 0.564 38.385 38.000 -0.300 0.000 1.128 10 I HN 0.676 8.635 8.210 -0.249 0.101 0.438 11 N N 0.475 119.016 118.700 -0.266 0.000 2.069 11 N HA -0.468 4.147 4.740 -0.209 0.000 0.196 11 N C 1.541 176.970 175.510 -0.134 0.000 1.024 11 N CA 3.145 56.076 53.050 -0.198 0.000 0.869 11 N CB -1.096 37.292 38.487 -0.165 0.000 1.035 11 N HN -0.267 7.919 8.380 -0.323 0.000 0.434 12 Q N -1.635 118.093 119.800 -0.120 0.000 2.187 12 Q HA -0.127 4.165 4.340 -0.080 0.000 0.199 12 Q C 1.911 177.842 176.000 -0.114 0.000 0.957 12 Q CA 1.755 57.502 55.803 -0.094 0.000 0.857 12 Q CB -0.317 28.378 28.738 -0.072 0.000 0.929 12 Q HN -0.070 8.119 8.270 -0.128 0.004 0.453 13 G N 0.867 109.587 108.800 -0.134 0.000 2.587 13 G HA2 -0.413 3.445 3.960 -0.170 0.000 0.217 13 G HA3 -0.413 3.455 3.960 -0.153 0.000 0.217 13 G C 0.984 175.773 174.900 -0.185 0.000 1.240 13 G CA 2.024 47.027 45.100 -0.161 0.000 0.794 13 G HN -0.418 7.685 8.290 -0.135 0.105 0.580 14 K N -1.031 119.277 120.400 -0.154 0.000 2.360 14 K HA -0.305 3.923 4.320 -0.153 0.000 0.201 14 K C 2.356 178.883 176.600 -0.122 0.000 1.046 14 K CA 2.424 58.630 56.287 -0.136 0.000 0.945 14 K CB -0.677 31.762 32.500 -0.103 0.000 0.750 14 K HN -0.176 7.985 8.250 -0.149 0.000 0.464 15 S N -1.751 113.880 115.700 -0.114 0.000 2.478 15 S HA -0.087 4.341 4.470 -0.070 0.000 0.222 15 S C 1.235 175.782 174.600 -0.087 0.000 1.008 15 S CA 1.837 59.986 58.200 -0.084 0.000 0.928 15 S CB -0.190 62.969 63.200 -0.068 0.000 0.781 15 S HN -0.611 7.467 8.310 -0.122 0.159 0.518 16 L N 1.512 122.653 121.223 -0.136 0.000 2.022 16 L HA -0.230 4.081 4.340 -0.049 0.000 0.204 16 L C 1.298 178.025 176.870 -0.239 0.000 1.076 16 L CA 3.452 58.204 54.840 -0.147 0.000 0.749 16 L CB 0.297 42.237 42.059 -0.197 0.000 0.903 16 L HN 0.067 7.961 8.230 -0.161 0.240 0.439 17 L N -2.863 118.082 121.223 -0.463 0.000 2.127 17 L HA -0.246 3.652 4.340 -0.738 0.000 0.211 17 L C 2.935 179.720 176.870 -0.141 0.000 1.089 17 L CA 2.652 57.205 54.840 -0.478 0.000 0.757 17 L CB -0.482 41.305 42.059 -0.453 0.000 0.899 17 L HN -0.310 7.644 8.230 -0.459 0.000 0.434 18 D N -3.434 116.902 120.400 -0.107 0.000 2.340 18 D HA 0.034 4.660 4.640 -0.024 0.000 0.220 18 D C 0.460 176.754 176.300 -0.010 0.000 1.039 18 D CA 1.839 55.813 54.000 -0.042 0.000 0.866 18 D CB -0.353 40.419 40.800 -0.047 0.000 0.913 18 D HN -0.485 7.776 8.370 -0.141 0.024 0.523 19 E N -1.179 119.021 120.200 0.001 0.000 2.290 19 E HA 0.070 4.432 4.350 0.021 0.000 0.199 19 E C 0.507 177.157 176.600 0.083 0.000 0.912 19 E CA 0.462 56.881 56.400 0.031 0.000 0.924 19 E CB 1.680 31.395 29.700 0.024 0.000 0.901 19 E HN 0.060 8.181 8.360 -0.024 0.225 0.487 20 S N 0.022 115.816 115.700 0.157 0.000 2.624 20 S HA -0.030 4.575 4.470 0.224 0.000 0.263 20 S C -1.099 173.661 174.600 0.267 0.000 1.287 20 S CA -0.031 58.348 58.200 0.300 0.000 0.990 20 S CB 1.447 65.065 63.200 0.696 0.000 0.950 20 S HN 0.457 8.717 8.310 0.114 0.119 0.561 21 V N 0.500 120.561 119.914 0.244 0.000 2.924 21 V HA 0.334 4.524 4.120 0.117 0.000 0.300 21 V C -2.463 173.475 176.094 -0.259 0.000 1.227 21 V CA -1.961 60.370 62.300 0.052 0.000 0.954 21 V CB 3.126 34.928 31.823 -0.035 0.000 1.055 21 V HN -0.030 8.318 8.190 0.263 0.000 0.429 22 E N 6.662 126.481 120.200 -0.634 0.000 2.104 22 E HA 0.151 3.621 4.350 -1.709 -0.146 0.278 22 E C -1.475 174.779 176.600 -0.576 0.000 1.127 22 E CA -0.153 55.558 56.400 -1.148 0.000 0.897 22 E CB -0.637 28.384 29.700 -1.132 0.000 1.043 22 E HN 0.175 8.314 8.360 -0.367 0.000 0.410 23 G N 2.827 111.310 108.800 -0.528 0.000 2.477 23 G HA2 0.315 3.915 3.960 -0.599 0.000 0.197 23 G HA3 0.315 4.032 3.960 -0.815 -0.247 0.197 23 G C -1.712 172.859 174.900 -0.550 0.000 1.860 23 G CA 0.212 44.908 45.100 -0.673 0.000 0.714 23 G HN 0.676 8.566 8.290 -0.496 0.103 0.782 24 F N -5.683 114.257 119.950 -0.017 0.000 2.731 24 F HA 0.161 4.746 4.527 0.098 0.000 0.418 24 F C -3.031 172.849 175.800 0.133 0.000 1.008 24 F CA -1.366 56.670 58.000 0.059 0.000 1.044 24 F CB -1.268 37.758 39.000 0.043 0.000 2.360 24 F HN -0.331 7.669 8.300 -0.501 0.000 0.425 25 N N -2.469 116.355 118.700 0.206 0.000 3.717 25 N HA 0.111 5.087 4.740 0.393 0.000 0.239 25 N C -1.768 173.806 175.510 0.106 0.000 1.388 25 N CA -0.603 52.615 53.050 0.281 0.000 0.828 25 N CB 1.560 40.283 38.487 0.392 0.000 1.468 25 N HN -0.616 7.792 8.380 0.047 0.000 0.445 26 V N 2.597 122.560 119.914 0.081 0.000 2.583 26 V HA -0.393 3.998 4.120 -0.082 -0.320 0.302 26 V C 1.574 177.670 176.094 0.002 0.000 1.033 26 V CA 1.940 64.226 62.300 -0.023 0.000 1.194 26 V CB -0.099 31.699 31.823 -0.041 0.000 0.879 26 V HN 0.069 8.374 8.190 0.191 0.000 0.482 27 G N 7.464 116.258 108.800 -0.010 0.000 2.213 27 G HA2 -0.327 3.641 3.960 0.015 0.000 0.226 27 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.226 27 G C -1.703 173.195 174.900 -0.004 0.000 0.992 27 G CA -0.135 44.966 45.100 0.002 0.000 0.632 27 G HN 0.357 8.634 8.290 -0.023 0.000 0.511 28 E N -1.042 119.140 120.200 -0.031 0.000 2.304 28 E HA 0.817 5.301 4.350 -0.017 -0.144 0.277 28 E C -1.357 175.211 176.600 -0.053 0.000 0.898 28 E CA -1.629 54.722 56.400 -0.082 0.000 0.764 28 E CB 3.735 33.294 29.700 -0.236 0.000 1.216 28 E HN -0.060 8.212 8.360 -0.024 0.073 0.419 29 Y N 1.254 121.494 120.300 -0.101 0.000 2.408 29 Y HA 0.370 4.969 4.550 -0.046 -0.076 0.324 29 Y C -0.816 175.099 175.900 0.025 0.000 1.302 29 Y CA -1.687 56.364 58.100 -0.082 0.000 1.384 29 Y CB 1.037 39.345 38.460 -0.253 0.000 1.367 29 Y HN 0.211 8.472 8.280 -0.032 0.000 0.525 30 H N 0.753 119.919 119.070 0.161 0.000 2.266 30 H HA -0.110 4.496 4.556 0.082 0.000 0.309 30 H C -0.824 174.566 175.328 0.103 0.000 1.054 30 H CA 2.347 58.493 56.048 0.164 0.000 1.328 30 H CB 1.698 31.718 29.762 0.431 0.000 1.407 30 H HN -0.183 8.640 8.280 0.479 -0.255 0.508 31 K N -5.036 115.660 120.400 0.493 0.000 2.625 31 K HA 0.023 4.628 4.320 0.475 0.000 0.284 31 K C -1.389 175.359 176.600 0.247 0.000 0.984 31 K CA -0.024 56.507 56.287 0.405 0.000 0.865 31 K CB 2.020 34.713 32.500 0.322 0.000 1.468 31 K HN -0.505 8.052 8.250 0.512 0.000 0.407 32 G N -0.778 108.158 108.800 0.226 0.000 2.176 32 G HA2 -0.319 3.823 3.960 0.064 0.000 0.253 32 G HA3 -0.319 3.606 3.960 -0.058 0.000 0.253 32 G C -0.286 174.585 174.900 -0.049 0.000 0.979 32 G CA 0.663 45.787 45.100 0.040 0.000 0.641 32 G HN 0.551 9.026 8.290 0.308 0.000 0.530 33 A N -0.690 122.028 122.820 -0.170 0.000 1.871 33 A HA -0.147 4.041 4.320 -0.220 0.000 0.211 33 A C 1.108 178.706 177.584 0.023 0.000 1.207 33 A CA 1.837 53.627 52.037 -0.413 0.000 0.620 33 A CB 0.108 18.057 19.000 -1.751 0.000 0.860 33 A HN 0.076 8.202 8.150 0.081 0.072 0.450 34 K N -3.687 116.766 120.400 0.088 0.000 2.304 34 K HA -0.312 4.005 4.320 -0.005 0.000 0.204 34 K C 0.211 176.812 176.600 0.003 0.000 1.044 34 K CA 3.027 59.386 56.287 0.120 0.000 0.932 34 K CB -0.540 32.119 32.500 0.266 0.000 0.735 34 K HN -0.208 8.120 8.250 0.130 0.000 0.468 35 D N -6.088 114.326 120.400 0.024 0.000 2.165 35 D HA -0.043 4.593 4.640 -0.007 0.000 0.213 35 D C 1.441 177.724 176.300 -0.028 0.000 0.983 35 D CA 1.130 55.129 54.000 -0.002 0.000 0.881 35 D CB 0.022 40.831 40.800 0.014 0.000 1.028 35 D HN -0.538 7.808 8.370 0.048 0.053 0.457 36 G N 0.949 109.738 108.800 -0.018 0.000 2.802 36 G HA2 -0.457 3.489 3.960 -0.023 0.000 0.222 36 G HA3 -0.457 3.497 3.960 -0.011 0.000 0.222 36 G C 1.197 176.070 174.900 -0.046 0.000 1.248 36 G CA 2.270 47.356 45.100 -0.022 0.000 0.787 36 G HN -0.562 7.721 8.290 -0.011 0.000 0.643 37 L N -0.970 120.216 121.223 -0.061 0.000 2.270 37 L HA -0.220 4.063 4.340 -0.095 0.000 0.217 37 L C 1.725 178.492 176.870 -0.172 0.000 1.107 37 L CA 2.425 57.174 54.840 -0.151 0.000 0.772 37 L CB -0.337 41.499 42.059 -0.371 0.000 0.902 37 L HN -0.287 7.946 8.230 0.005 0.000 0.439 38 T N -0.561 113.907 114.554 -0.144 0.000 3.010 38 T HA -0.068 4.205 4.350 -0.128 0.000 0.252 38 T C 1.487 176.146 174.700 -0.067 0.000 1.047 38 T CA 3.239 65.272 62.100 -0.112 0.000 1.140 38 T CB 0.600 69.410 68.868 -0.096 0.000 0.885 38 T HN -0.052 7.927 8.240 -0.124 0.186 0.464 39 V N 2.670 122.553 119.914 -0.051 0.000 2.380 39 V HA -0.629 3.476 4.120 -0.025 0.000 0.251 39 V C 1.414 177.489 176.094 -0.031 0.000 1.063 39 V CA 4.818 67.099 62.300 -0.031 0.000 1.055 39 V CB -0.110 31.699 31.823 -0.023 0.000 0.657 39 V HN 0.857 8.793 8.190 -0.053 0.223 0.455 40 E N -1.516 118.659 120.200 -0.042 0.000 2.152 40 E HA -0.339 3.994 4.350 -0.027 0.000 0.192 40 E C 2.181 178.757 176.600 -0.041 0.000 0.983 40 E CA 3.063 59.440 56.400 -0.038 0.000 0.818 40 E CB -0.585 29.088 29.700 -0.046 0.000 0.758 40 E HN -0.112 8.201 8.360 -0.052 0.017 0.467 41 I N 0.269 120.805 120.570 -0.056 0.000 2.162 41 I HA -0.394 3.741 4.170 -0.058 0.000 0.238 41 I C 2.076 178.177 176.117 -0.027 0.000 1.076 41 I CA 2.558 63.825 61.300 -0.055 0.000 1.353 41 I CB -1.099 36.854 38.000 -0.078 0.000 1.063 41 I HN -0.791 7.227 8.210 -0.067 0.152 0.408 42 N N -0.437 118.248 118.700 -0.026 0.000 2.132 42 N HA -0.361 4.375 4.740 -0.007 0.000 0.191 42 N C 2.148 177.657 175.510 -0.001 0.000 1.015 42 N CA 3.102 56.145 53.050 -0.011 0.000 0.864 42 N CB -0.938 37.542 38.487 -0.012 0.000 1.006 42 N HN 0.724 8.955 8.380 -0.036 0.127 0.430 43 K N -1.520 118.877 120.400 -0.005 0.000 2.262 43 K HA -0.021 4.303 4.320 0.006 0.000 0.200 43 K C 0.139 176.746 176.600 0.011 0.000 1.049 43 K CA 1.321 57.609 56.287 0.002 0.000 0.979 43 K CB 0.380 32.878 32.500 -0.003 0.000 0.773 43 K HN -0.421 7.806 8.250 -0.014 0.015 0.474 44 A N -0.052 122.773 122.820 0.007 0.000 1.850 44 A HA -0.119 4.219 4.320 0.029 0.000 0.212 44 A C 1.370 178.995 177.584 0.068 0.000 1.208 44 A CA 2.729 54.779 52.037 0.022 0.000 0.609 44 A CB 0.192 19.183 19.000 -0.014 0.000 0.860 44 A HN 0.114 8.027 8.150 -0.007 0.233 0.448 45 E N -1.240 118.994 120.200 0.056 0.000 2.114 45 E HA -0.423 4.058 4.350 0.219 0.000 0.199 45 E C 2.203 178.881 176.600 0.129 0.000 1.008 45 E CA 3.808 60.283 56.400 0.125 0.000 0.810 45 E CB -0.106 29.636 29.700 0.070 0.000 0.739 45 E HN 0.425 8.677 8.360 0.014 0.116 0.456 46 E N -4.273 115.968 120.200 0.068 0.000 2.267 46 E HA -0.264 4.110 4.350 0.040 0.000 0.197 46 E C 0.871 177.498 176.600 0.046 0.000 0.998 46 E CA 2.212 58.639 56.400 0.045 0.000 0.830 46 E CB -0.778 28.937 29.700 0.025 0.000 0.751 46 E HN -0.330 8.050 8.360 0.049 0.010 0.491 47 V N -2.341 117.615 119.914 0.070 0.000 2.672 47 V HA -0.191 3.949 4.120 0.033 0.000 0.242 47 V C 1.795 177.947 176.094 0.096 0.000 1.059 47 V CA 2.910 65.249 62.300 0.064 0.000 1.081 47 V CB 0.519 32.378 31.823 0.060 0.000 0.752 47 V HN -0.186 7.850 8.190 0.084 0.205 0.472 48 F N 2.685 122.627 119.950 -0.013 0.000 2.115 48 F HA -0.356 4.163 4.527 -0.012 0.000 0.300 48 F C -0.258 175.535 175.800 -0.011 0.000 1.092 48 F CA 3.482 61.474 58.000 -0.013 0.000 1.245 48 F CB 0.357 39.348 39.000 -0.016 0.000 0.995 48 F HN 0.623 8.887 8.300 0.256 0.190 0.481 49 N N -5.386 113.242 118.700 -0.120 0.000 2.230 49 N HA 0.005 4.504 4.740 -0.401 0.000 0.202 49 N C -0.548 174.894 175.510 -0.112 0.000 1.119 49 N CA -0.522 52.398 53.050 -0.216 0.000 0.851 49 N CB 0.218 38.639 38.487 -0.110 0.000 0.990 49 N HN -0.469 7.949 8.380 0.073 0.006 0.497 50 K N 1.095 121.457 120.400 -0.064 0.000 2.168 50 K HA -0.101 4.199 4.320 -0.034 0.000 0.258 50 K C -0.183 176.386 176.600 -0.051 0.000 1.010 50 K CA 0.026 56.289 56.287 -0.039 0.000 0.929 50 K CB 1.559 34.052 32.500 -0.011 0.000 0.998 50 K HN -0.215 7.762 8.250 -0.041 0.248 0.479 51 E N 2.969 123.146 120.200 -0.038 0.000 2.102 51 E HA -0.232 4.090 4.350 -0.048 0.000 0.190 51 E C -0.278 176.306 176.600 -0.027 0.000 0.971 51 E CA 2.341 58.719 56.400 -0.037 0.000 0.821 51 E CB 0.143 29.825 29.700 -0.030 0.000 0.777 51 E HN 0.550 8.892 8.360 -0.029 0.000 0.460 52 D N -1.743 118.646 120.400 -0.018 0.000 2.323 52 D HA 0.035 4.668 4.640 -0.013 0.000 0.239 52 D C 0.056 176.351 176.300 -0.008 0.000 1.129 52 D CA 0.838 54.831 54.000 -0.012 0.000 0.865 52 D CB -1.053 39.742 40.800 -0.008 0.000 0.913 52 D HN -0.042 8.318 8.370 -0.017 0.000 0.517 53 A N 0.355 123.168 122.820 -0.012 0.000 2.604 53 A HA 0.075 4.398 4.320 0.006 0.000 0.248 53 A C -0.821 176.762 177.584 -0.002 0.000 1.466 53 A CA -0.221 51.814 52.037 -0.003 0.000 1.222 53 A CB -2.168 16.829 19.000 -0.005 0.000 0.945 53 A HN 0.073 7.991 8.150 -0.021 0.220 0.600 54 T N -1.495 113.057 114.554 -0.003 0.000 4.252 54 T HA 0.013 4.360 4.350 -0.004 0.000 0.227 54 T C 1.595 176.297 174.700 0.003 0.000 0.805 54 T CA 0.410 62.509 62.100 -0.003 0.000 1.994 54 T CB 0.706 69.571 68.868 -0.006 0.000 2.236 54 T HN -0.272 7.808 8.240 -0.004 0.157 0.337 55 E N -1.063 119.138 120.200 0.002 0.000 2.478 55 E HA -0.056 4.298 4.350 0.005 0.000 0.194 55 E C 0.798 177.400 176.600 0.004 0.000 1.045 55 E CA 2.051 58.453 56.400 0.003 0.000 0.868 55 E CB 0.091 29.792 29.700 0.002 0.000 0.885 55 E HN 0.283 8.642 8.360 -0.001 0.000 0.505 56 E N -1.072 119.129 120.200 0.003 0.000 2.132 56 E HA -0.087 4.265 4.350 0.003 0.000 0.193 56 E C 1.432 178.036 176.600 0.005 0.000 0.951 56 E CA 2.192 58.594 56.400 0.003 0.000 0.843 56 E CB 0.702 30.402 29.700 0.001 0.000 0.807 56 E HN -0.599 7.709 8.360 0.002 0.053 0.467 57 E N -1.778 118.426 120.200 0.007 0.000 2.122 57 E HA -0.173 4.183 4.350 0.009 0.000 0.190 57 E C 1.865 178.476 176.600 0.017 0.000 0.977 57 E CA 2.087 58.493 56.400 0.011 0.000 0.820 57 E CB -0.055 29.651 29.700 0.010 0.000 0.770 57 E HN -0.767 7.596 8.360 0.005 0.000 0.462 58 I N -0.716 119.866 120.570 0.020 0.000 2.052 58 I HA -0.601 3.595 4.170 0.042 0.000 0.235 58 I C 1.370 177.499 176.117 0.022 0.000 1.046 58 I CA 4.017 65.334 61.300 0.030 0.000 1.308 58 I CB -1.168 36.850 38.000 0.030 0.000 1.031 58 I HN -0.739 7.481 8.210 0.016 0.000 0.395 59 N N -1.509 117.199 118.700 0.015 0.000 2.205 59 N HA -0.314 4.431 4.740 0.009 0.000 0.186 59 N C 2.359 177.874 175.510 0.007 0.000 1.015 59 N CA 2.849 55.904 53.050 0.010 0.000 0.862 59 N CB -0.508 37.983 38.487 0.007 0.000 0.986 59 N HN 0.258 8.646 8.380 0.014 0.000 0.429 60 L N -0.795 120.433 121.223 0.008 0.000 2.217 60 L HA -0.155 4.188 4.340 0.004 0.000 0.211 60 L C 0.684 177.558 176.870 0.007 0.000 1.107 60 L CA 2.571 57.415 54.840 0.006 0.000 0.783 60 L CB -0.488 41.574 42.059 0.006 0.000 0.919 60 L HN -0.521 7.597 8.230 0.010 0.118 0.442 61 A N -2.875 119.952 122.820 0.012 0.000 2.115 61 A HA -0.119 4.206 4.320 0.008 0.000 0.211 61 A C 1.531 179.118 177.584 0.006 0.000 1.169 61 A CA 2.030 54.074 52.037 0.013 0.000 0.787 61 A CB -0.062 18.954 19.000 0.027 0.000 0.858 61 A HN 0.468 8.385 8.150 0.016 0.242 0.474 62 K N -1.602 118.802 120.400 0.007 0.000 2.296 62 K HA -0.209 4.108 4.320 -0.006 0.000 0.200 62 K C 1.453 178.049 176.600 -0.006 0.000 1.048 62 K CA 2.067 58.354 56.287 -0.000 0.000 0.966 62 K CB -0.848 31.655 32.500 0.004 0.000 0.754 62 K HN 0.348 8.410 8.250 0.011 0.194 0.466 63 E N 0.674 120.872 120.200 -0.004 0.000 2.035 63 E HA -0.387 3.960 4.350 -0.005 0.000 0.204 63 E C 1.693 178.288 176.600 -0.010 0.000 1.025 63 E CA 3.322 59.719 56.400 -0.006 0.000 0.835 63 E CB -0.574 29.124 29.700 -0.004 0.000 0.764 63 E HN -0.524 7.806 8.360 -0.000 0.031 0.457 64 S N -1.666 114.027 115.700 -0.011 0.000 2.522 64 S HA -0.144 4.317 4.470 -0.014 0.000 0.227 64 S C 2.056 176.643 174.600 -0.022 0.000 0.986 64 S CA 1.750 59.941 58.200 -0.016 0.000 0.929 64 S CB -0.430 62.761 63.200 -0.016 0.000 0.769 64 S HN 0.038 8.343 8.310 -0.009 0.000 0.529 65 L N 1.391 122.600 121.223 -0.023 0.000 2.156 65 L HA -0.091 4.505 4.340 -0.043 -0.282 0.208 65 L C 1.832 178.683 176.870 -0.030 0.000 1.095 65 L CA 2.308 57.128 54.840 -0.034 0.000 0.770 65 L CB 0.310 42.348 42.059 -0.035 0.000 0.914 65 L HN -0.504 7.542 8.230 -0.018 0.173 0.439 66 E N -3.930 116.258 120.200 -0.021 0.000 2.474 66 E HA -0.035 4.303 4.350 -0.020 0.000 0.194 66 E C 1.078 177.670 176.600 -0.014 0.000 1.041 66 E CA 1.384 57.773 56.400 -0.017 0.000 0.874 66 E CB -0.149 29.543 29.700 -0.013 0.000 0.914 66 E HN 0.340 8.672 8.360 -0.018 0.017 0.498 67 G N -2.630 106.161 108.800 -0.014 0.000 2.944 67 G HA2 0.202 4.156 3.960 -0.010 0.000 0.223 67 G HA3 0.202 4.155 3.960 -0.012 0.000 0.223 67 G C -0.559 174.334 174.900 -0.012 0.000 1.071 67 G CA -0.365 44.728 45.100 -0.012 0.000 0.806 67 G HN -0.469 7.638 8.290 -0.016 0.173 0.538 68 A N 1.843 124.654 122.820 -0.015 0.000 1.911 68 A HA 0.005 4.320 4.320 -0.009 0.000 0.212 68 A C 1.139 178.725 177.584 0.003 0.000 1.189 68 A CA 2.506 54.536 52.037 -0.012 0.000 0.639 68 A CB 0.200 19.185 19.000 -0.026 0.000 0.839 68 A HN 0.240 8.280 8.150 -0.019 0.098 0.449 69 I N -4.004 116.561 120.570 -0.009 0.000 2.252 69 I HA -0.400 3.776 4.170 0.009 0.000 0.245 69 I C 1.145 177.284 176.117 0.037 0.000 1.102 69 I CA 3.490 64.793 61.300 0.005 0.000 1.385 69 I CB -0.783 37.202 38.000 -0.025 0.000 1.064 69 I HN -0.680 7.593 8.210 -0.022 -0.076 0.414 70 A N -1.382 121.446 122.820 0.013 0.000 2.076 70 A HA -0.318 4.009 4.320 0.011 0.000 0.220 70 A C 1.610 179.198 177.584 0.008 0.000 1.160 70 A CA 2.727 54.769 52.037 0.009 0.000 0.653 70 A CB -0.891 18.107 19.000 -0.002 0.000 0.801 70 A HN 0.481 8.631 8.150 0.000 0.000 0.455 71 R N -2.139 118.368 120.500 0.013 0.000 2.048 71 R HA -0.167 4.157 4.340 -0.027 0.000 0.224 71 R C 2.115 178.406 176.300 -0.015 0.000 1.163 71 R CA 1.945 58.039 56.100 -0.009 0.000 0.956 71 R CB -0.197 30.094 30.300 -0.015 0.000 0.849 71 R HN -0.874 7.234 8.270 0.018 0.173 0.435 72 F N 2.124 121.999 119.950 -0.124 0.000 2.202 72 F HA -0.345 4.049 4.527 -0.222 0.000 0.301 72 F C 1.668 177.399 175.800 -0.116 0.000 1.082 72 F CA 3.077 60.976 58.000 -0.168 0.000 1.313 72 F CB 0.023 38.910 39.000 -0.189 0.000 1.024 72 F HN -0.019 8.375 8.300 0.156 0.000 0.495 73 N N -1.549 117.237 118.700 0.143 0.000 2.132 73 N HA -0.396 4.447 4.740 0.171 0.000 0.191 73 N C 1.427 176.913 175.510 -0.040 0.000 1.015 73 N CA 3.132 56.231 53.050 0.082 0.000 0.864 73 N CB -0.493 38.025 38.487 0.052 0.000 1.006 73 N HN 0.357 8.809 8.380 0.154 0.020 0.430 74 S N -1.964 113.684 115.700 -0.087 0.000 2.537 74 S HA 0.136 4.556 4.470 -0.083 0.000 0.246 74 S C -0.450 174.050 174.600 -0.166 0.000 1.036 74 S CA -0.437 57.703 58.200 -0.100 0.000 1.041 74 S CB -0.072 63.093 63.200 -0.057 0.000 0.799 74 S HN -0.378 7.767 8.310 -0.071 0.123 0.456 75 L N 1.009 122.029 121.223 -0.337 0.000 2.357 75 L HA 0.115 4.402 4.340 -0.258 -0.102 0.211 75 L C 0.836 177.568 176.870 -0.229 0.000 1.075 75 L CA 0.873 55.460 54.840 -0.422 0.000 0.830 75 L CB 1.390 42.878 42.059 -0.950 0.000 0.996 75 L HN 0.450 8.251 8.230 -0.417 0.179 0.467 76 L N -4.093 116.982 121.223 -0.247 0.000 2.803 76 L HA 0.126 4.638 4.340 0.078 -0.126 0.241 76 L C -1.082 175.769 176.870 -0.032 0.000 1.404 76 L CA -0.204 54.610 54.840 -0.044 0.000 1.211 76 L CB -3.069 38.977 42.059 -0.022 0.000 1.585 76 L HN -0.533 7.473 8.230 -0.374 0.000 0.430 77 I N -4.070 116.493 120.570 -0.011 0.000 7.063 77 I HA -0.545 3.689 4.170 0.001 -0.064 0.126 77 I C 0.106 176.147 176.117 -0.127 0.000 1.739 77 I CA -0.455 60.819 61.300 -0.043 0.000 2.259 77 I CB -3.549 34.431 38.000 -0.034 0.000 3.408 77 I HN 0.406 8.517 8.210 0.013 0.106 0.232 78 E N 1.424 121.569 120.200 -0.091 0.000 3.715 78 E HA -0.460 3.845 4.350 -0.075 0.000 0.296 78 E C 1.699 178.218 176.600 -0.136 0.000 0.773 78 E CA 1.946 58.292 56.400 -0.090 0.000 1.017 78 E CB 0.304 29.970 29.700 -0.056 0.000 0.914 78 E HN -0.571 7.750 8.360 -0.066 0.000 0.552 79 E N 2.751 122.891 120.200 -0.100 0.000 2.324 79 E HA -0.341 3.938 4.350 -0.118 0.000 0.205 79 E C -0.354 176.171 176.600 -0.126 0.000 1.031 79 E CA 2.418 58.757 56.400 -0.101 0.000 0.836 79 E CB -0.310 29.361 29.700 -0.048 0.000 0.742 79 E HN 0.788 9.106 8.360 -0.069 0.000 0.491 80 S N -6.328 109.306 115.700 -0.111 0.000 2.977 80 S HA 0.209 4.611 4.470 -0.113 0.000 0.250 80 S C -0.045 174.506 174.600 -0.081 0.000 1.005 80 S CA -0.562 57.583 58.200 -0.091 0.000 1.081 80 S CB 1.115 64.294 63.200 -0.035 0.000 1.018 80 S HN -0.722 7.606 8.310 -0.092 -0.073 0.539 81 T N 2.874 117.350 114.554 -0.129 0.000 3.085 81 T HA -0.106 4.275 4.350 0.052 0.000 0.263 81 T C 0.819 175.511 174.700 -0.014 0.000 1.127 81 T CA 1.790 63.883 62.100 -0.012 0.000 1.103 81 T CB -0.124 68.762 68.868 0.031 0.000 0.921 81 T HN 0.221 8.231 8.240 -0.212 0.103 0.510 82 G N -0.292 108.387 108.800 -0.201 0.000 2.507 82 G HA2 -0.319 3.515 3.960 -0.211 0.000 0.221 82 G HA3 -0.319 3.658 3.960 0.028 0.000 0.221 82 G C -0.019 174.801 174.900 -0.133 0.000 1.119 82 G CA 1.061 46.075 45.100 -0.144 0.000 0.751 82 G HN 0.239 8.294 8.290 -0.306 0.051 0.574 83 D N 2.873 123.279 120.400 0.010 0.000 2.541 83 D HA -0.001 4.669 4.640 0.049 0.000 0.231 83 D C -0.420 176.011 176.300 0.217 0.000 1.163 83 D CA -0.429 53.617 54.000 0.076 0.000 1.077 83 D CB -2.089 38.752 40.800 0.068 0.000 1.110 83 D HN -0.691 7.661 8.370 0.010 0.024 0.499 84 F N 2.267 122.240 119.950 0.037 0.000 2.084 84 F HA -0.306 4.233 4.527 0.020 0.000 0.296 84 F C 1.430 177.240 175.800 0.016 0.000 1.111 84 F CA 0.920 58.935 58.000 0.025 0.000 1.224 84 F CB -0.129 38.889 39.000 0.028 0.000 0.991 84 F HN -0.078 8.254 8.300 0.114 0.037 0.471 85 N N -2.976 115.859 118.700 0.224 0.000 2.443 85 N HA -0.282 4.519 4.740 0.102 0.000 0.184 85 N C 1.008 176.569 175.510 0.086 0.000 1.037 85 N CA 1.797 54.919 53.050 0.119 0.000 0.896 85 N CB 0.335 38.874 38.487 0.086 0.000 0.959 85 N HN -0.133 8.384 8.380 0.229 0.000 0.442 86 G N -2.662 106.197 108.800 0.097 0.000 2.179 86 G HA2 -0.415 3.588 3.960 0.073 0.000 0.260 86 G HA3 -0.415 3.578 3.960 0.055 0.000 0.260 86 G C -0.340 174.591 174.900 0.052 0.000 0.977 86 G CA 0.920 46.061 45.100 0.068 0.000 0.641 86 G HN 0.361 8.562 8.290 0.129 0.167 0.533 87 N N -0.477 118.255 118.700 0.052 0.000 2.368 87 N HA 0.023 4.785 4.740 0.037 0.000 0.178 87 N C 0.119 175.656 175.510 0.044 0.000 1.076 87 N CA 0.008 53.084 53.050 0.042 0.000 0.889 87 N CB 0.954 39.464 38.487 0.037 0.000 1.040 87 N HN 0.129 8.454 8.380 0.061 0.092 0.463 88 G N -0.287 108.544 108.800 0.051 0.000 2.766 88 G HA2 -0.206 3.788 3.960 0.056 0.000 0.208 88 G HA3 -0.206 3.785 3.960 0.052 0.000 0.208 88 G C -2.076 172.856 174.900 0.053 0.000 0.991 88 G CA -0.292 44.840 45.100 0.054 0.000 1.212 88 G HN -0.200 8.125 8.290 0.058 0.000 0.617 89 K N 1.655 122.080 120.400 0.043 0.000 2.616 89 K HA 0.128 4.463 4.320 0.025 0.000 0.255 89 K C -1.903 174.685 176.600 -0.019 0.000 0.995 89 K CA -0.268 56.030 56.287 0.018 0.000 0.860 89 K CB 2.026 34.535 32.500 0.015 0.000 1.264 89 K HN -0.424 7.853 8.250 0.046 0.000 0.451 90 I N 4.936 125.468 120.570 -0.063 0.000 2.555 90 I HA 0.285 4.365 4.170 -0.149 0.000 0.275 90 I C -1.445 174.566 176.117 -0.176 0.000 1.082 90 I CA -2.285 58.934 61.300 -0.134 0.000 1.167 90 I CB -2.011 35.916 38.000 -0.122 0.000 1.312 90 I HN 0.283 8.462 8.210 -0.053 0.000 0.493 91 D N 4.138 124.457 120.400 -0.136 0.000 1.664 91 D HA 0.022 4.566 4.640 -0.159 0.000 0.621 91 D C 0.134 176.383 176.300 -0.086 0.000 0.872 91 D CA 1.770 55.689 54.000 -0.135 0.000 1.120 91 D CB 2.866 43.575 40.800 -0.153 0.000 1.606 91 D HN 0.150 8.460 8.370 -0.099 0.000 0.511 92 I N -0.942 119.597 120.570 -0.052 0.000 3.939 92 I HA 0.142 4.297 4.170 -0.026 0.000 0.313 92 I C 1.114 177.252 176.117 0.035 0.000 1.274 92 I CA 0.034 61.324 61.300 -0.017 0.000 1.301 92 I CB 0.782 38.771 38.000 -0.018 0.000 1.105 92 I HN -0.372 7.807 8.210 -0.052 0.000 0.427 93 G N -0.026 108.815 108.800 0.068 0.000 2.516 93 G HA2 -0.372 3.754 3.960 0.192 0.000 0.221 93 G HA3 -0.372 3.757 3.960 0.280 0.000 0.221 93 G C -0.021 175.071 174.900 0.319 0.000 1.107 93 G CA 2.504 47.735 45.100 0.218 0.000 0.747 93 G HN 0.595 8.898 8.290 0.022 0.000 0.567 94 D N -1.367 119.133 120.400 0.167 0.000 2.216 94 D HA -0.141 4.680 4.640 0.301 0.000 0.208 94 D C 0.772 177.120 176.300 0.080 0.000 0.960 94 D CA 2.250 56.346 54.000 0.160 0.000 0.861 94 D CB -0.199 40.635 40.800 0.057 0.000 0.985 94 D HN 0.361 8.712 8.370 0.068 0.060 0.493 95 L N -1.079 120.169 121.223 0.042 0.000 2.928 95 L HA 0.276 4.624 4.340 0.013 0.000 0.246 95 L C -0.540 176.339 176.870 0.016 0.000 1.239 95 L CA 0.097 54.947 54.840 0.016 0.000 1.035 95 L CB -0.096 41.961 42.059 -0.003 0.000 1.360 95 L HN -0.286 7.861 8.230 0.036 0.104 0.529 96 A N -2.046 120.793 122.820 0.032 0.000 1.602 96 A HA -0.019 4.307 4.320 0.010 0.000 0.198 96 A C -0.994 176.606 177.584 0.027 0.000 1.957 96 A CA 0.905 52.955 52.037 0.023 0.000 1.550 96 A CB 0.758 19.770 19.000 0.020 0.000 1.537 96 A HN -0.518 7.589 8.150 0.057 0.077 0.312 97 M N -1.127 118.509 119.600 0.061 0.000 2.329 97 M HA -0.054 4.435 4.480 0.015 0.000 0.244 97 M C 1.727 178.004 176.300 -0.038 0.000 1.156 97 M CA 1.416 56.740 55.300 0.040 0.000 1.192 97 M CB 0.335 33.009 32.600 0.124 0.000 1.241 97 M HN -0.629 7.604 8.290 0.099 0.117 0.465 98 V N -0.650 119.229 119.914 -0.058 0.000 2.223 98 V HA -0.398 3.530 4.120 -0.320 0.000 0.244 98 V C 1.271 177.308 176.094 -0.094 0.000 1.045 98 V CA 4.136 66.311 62.300 -0.208 0.000 1.000 98 V CB 0.078 31.720 31.823 -0.301 0.000 0.635 98 V HN 0.727 8.877 8.190 0.112 0.107 0.445 99 S N -2.165 113.520 115.700 -0.025 0.000 2.488 99 S HA -0.296 4.144 4.470 -0.050 0.000 0.246 99 S C 1.182 175.761 174.600 -0.036 0.000 0.992 99 S CA 2.858 61.039 58.200 -0.031 0.000 0.963 99 S CB -0.497 62.697 63.200 -0.011 0.000 0.754 99 S HN -0.463 7.863 8.310 0.028 0.000 0.519 100 K N 2.015 122.394 120.400 -0.035 0.000 1.973 100 K HA -0.248 4.058 4.320 -0.024 0.000 0.212 100 K C 1.420 177.997 176.600 -0.039 0.000 1.047 100 K CA 2.083 58.351 56.287 -0.032 0.000 0.937 100 K CB 0.102 32.586 32.500 -0.027 0.000 0.721 100 K HN -0.467 7.575 8.250 -0.034 0.188 0.440 101 N N -3.732 114.937 118.700 -0.053 0.000 2.173 101 N HA -0.146 4.571 4.740 -0.039 0.000 0.184 101 N C 1.057 176.535 175.510 -0.052 0.000 1.025 101 N CA 1.026 54.046 53.050 -0.050 0.000 0.852 101 N CB 0.747 39.200 38.487 -0.056 0.000 0.998 101 N HN -0.592 7.749 8.380 -0.065 0.000 0.427 102 I N 0.364 120.893 120.570 -0.069 0.000 6.340 102 I HA -0.454 3.789 4.170 -0.093 -0.129 0.126 102 I C 0.365 176.449 176.117 -0.054 0.000 1.427 102 I CA 1.313 62.569 61.300 -0.074 0.000 2.506 102 I CB -2.772 35.184 38.000 -0.073 0.000 2.696 102 I HN -0.200 7.960 8.210 -0.084 0.000 0.291 103 G N 3.340 112.113 108.800 -0.044 0.000 2.134 103 G HA2 -0.337 3.629 3.960 0.010 0.000 0.209 103 G HA3 -0.337 3.613 3.960 -0.017 0.000 0.209 103 G C -0.746 174.147 174.900 -0.010 0.000 0.993 103 G CA -0.118 44.974 45.100 -0.014 0.000 0.669 103 G HN 0.623 8.834 8.290 -0.052 0.048 0.519 104 S N 0.564 116.250 115.700 -0.023 0.000 2.442 104 S HA 0.194 4.654 4.470 -0.017 0.000 0.297 104 S C 0.077 174.665 174.600 -0.021 0.000 1.131 104 S CA -0.322 57.864 58.200 -0.023 0.000 1.092 104 S CB 1.314 64.493 63.200 -0.034 0.000 0.998 104 S HN -0.773 7.722 8.310 -0.035 -0.206 0.478 105 T N 6.098 120.643 114.554 -0.015 0.000 3.244 105 T HA 0.226 4.540 4.350 -0.016 0.027 0.254 105 T C -0.369 174.319 174.700 -0.020 0.000 1.024 105 T CA 0.344 62.435 62.100 -0.015 0.000 0.920 105 T CB -0.025 68.837 68.868 -0.009 0.000 1.042 105 T HN 0.407 8.640 8.240 -0.012 0.000 0.572 106 T N 0.277 114.817 114.554 -0.024 0.000 2.999 106 T HA 0.061 4.399 4.350 -0.020 0.000 0.247 106 T C 0.527 175.209 174.700 -0.030 0.000 1.012 106 T CA 1.393 63.479 62.100 -0.023 0.000 1.048 106 T CB 0.445 69.301 68.868 -0.020 0.000 1.020 106 T HN -0.447 7.676 8.240 -0.026 0.101 0.478 107 N N 1.851 120.527 118.700 -0.041 0.000 3.170 107 N HA 0.111 4.824 4.740 -0.044 0.000 0.305 107 N C -0.193 175.273 175.510 -0.073 0.000 1.499 107 N CA -0.874 52.143 53.050 -0.054 0.000 1.110 107 N CB -0.782 37.666 38.487 -0.064 0.000 1.390 107 N HN -0.126 8.229 8.380 -0.042 0.000 0.508 108 T N 1.661 116.182 114.554 -0.056 0.000 3.148 108 T HA 0.023 4.792 4.350 -0.073 -0.463 0.253 108 T C 0.844 175.508 174.700 -0.059 0.000 1.134 108 T CA 0.954 63.019 62.100 -0.059 0.000 1.051 108 T CB -0.132 68.712 68.868 -0.040 0.000 0.959 108 T HN -0.337 7.827 8.240 -0.042 0.051 0.525 109 S N 1.911 117.580 115.700 -0.053 0.000 2.469 109 S HA -0.166 4.294 4.470 -0.016 0.000 0.238 109 S C -0.117 174.465 174.600 -0.030 0.000 0.998 109 S CA 2.085 60.267 58.200 -0.030 0.000 0.957 109 S CB -0.220 62.970 63.200 -0.017 0.000 0.764 109 S HN 0.421 8.622 8.310 -0.053 0.078 0.514 110 L N -8.235 112.914 121.223 -0.124 0.000 3.186 110 L HA 0.391 4.748 4.340 0.029 0.000 0.317 110 L C -1.941 174.608 176.870 -0.536 0.000 1.296 110 L CA -1.481 53.209 54.840 -0.250 0.000 0.870 110 L CB 0.109 41.933 42.059 -0.391 0.000 1.302 110 L HN -0.963 7.118 8.230 -0.153 0.057 0.590 111 D N 1.141 121.423 120.400 -0.197 0.000 2.460 111 D HA 0.272 4.774 4.640 -0.229 0.000 0.232 111 D C 0.588 176.917 176.300 0.048 0.000 1.079 111 D CA -1.168 52.761 54.000 -0.117 0.000 0.864 111 D CB 0.609 41.373 40.800 -0.060 0.000 1.048 111 D HN -0.682 7.628 8.370 -0.099 0.000 0.523 112 L N 2.799 124.137 121.223 0.191 0.000 2.230 112 L HA -0.474 3.968 4.340 0.170 0.000 0.217 112 L C 0.974 177.895 176.870 0.084 0.000 1.090 112 L CA 2.780 57.733 54.840 0.187 0.000 0.771 112 L CB -0.681 41.527 42.059 0.248 0.000 0.892 112 L HN 0.434 8.778 8.230 0.251 0.037 0.438 113 N N -4.478 114.273 118.700 0.085 0.000 2.439 113 N HA 0.072 4.912 4.740 -0.040 -0.124 0.176 113 N C 0.268 175.737 175.510 -0.069 0.000 1.029 113 N CA 0.413 53.461 53.050 -0.003 0.000 0.886 113 N CB 1.719 40.213 38.487 0.010 0.000 1.057 113 N HN 0.146 9.113 8.380 0.126 -0.512 0.437 114 K N -5.626 114.755 120.400 -0.031 0.000 3.251 114 K HA -0.311 3.986 4.320 -0.038 0.000 0.282 114 K C -1.352 175.207 176.600 -0.068 0.000 1.201 114 K CA 1.299 57.557 56.287 -0.048 0.000 0.827 114 K CB -2.748 29.720 32.500 -0.053 0.000 1.286 114 K HN -0.362 7.932 8.250 0.010 -0.039 0.503 115 D N -4.042 116.311 120.400 -0.079 0.000 2.349 115 D HA -0.099 4.467 4.640 -0.124 0.000 0.224 115 D C 0.728 176.999 176.300 -0.049 0.000 1.029 115 D CA 0.423 54.355 54.000 -0.114 0.000 0.879 115 D CB 0.206 40.850 40.800 -0.260 0.000 0.906 115 D HN -0.706 7.618 8.370 -0.048 0.018 0.528 116 G N -1.168 107.618 108.800 -0.024 0.000 2.204 116 G HA2 -0.386 3.561 3.960 -0.022 0.000 0.244 116 G HA3 -0.386 3.563 3.960 -0.018 0.000 0.244 116 G C -1.893 173.012 174.900 0.009 0.000 1.062 116 G CA 0.342 45.434 45.100 -0.014 0.000 0.798 116 G HN -0.151 8.042 8.290 -0.025 0.081 0.496 117 S N -2.162 113.560 115.700 0.036 0.000 2.388 117 S HA 0.034 4.569 4.470 0.014 -0.058 0.279 117 S C -1.652 172.987 174.600 0.064 0.000 0.987 117 S CA 0.207 58.440 58.200 0.056 0.000 0.993 117 S CB 1.804 65.068 63.200 0.106 0.000 1.207 117 S HN -0.760 7.696 8.310 0.037 -0.124 0.425 118 I N 6.249 126.803 120.570 -0.027 0.000 2.574 118 I HA -0.137 3.987 4.170 -0.077 0.000 0.291 118 I C -1.463 174.577 176.117 -0.130 0.000 1.131 118 I CA -0.140 61.107 61.300 -0.087 0.000 1.352 118 I CB -2.216 35.703 38.000 -0.136 0.000 1.431 118 I HN 0.084 8.474 8.210 -0.041 -0.204 0.543 119 D N 5.981 126.241 120.400 -0.234 0.000 2.989 119 D HA 0.156 4.600 4.640 -0.327 0.000 0.284 119 D C 0.631 176.548 176.300 -0.638 0.000 1.212 119 D CA -1.255 52.443 54.000 -0.504 0.000 1.055 119 D CB 2.841 43.149 40.800 -0.821 0.000 1.351 119 D HN -0.584 7.694 8.370 -0.154 0.000 0.611 120 E N 1.723 121.385 120.200 -0.896 0.000 2.085 120 E HA -0.315 3.788 4.350 -0.412 0.000 0.194 120 E C 1.785 177.896 176.600 -0.816 0.000 0.994 120 E CA 3.955 59.903 56.400 -0.754 0.000 0.801 120 E CB -0.240 29.017 29.700 -0.739 0.000 0.743 120 E HN 0.505 8.273 8.360 -0.987 0.000 0.453 121 Y N -6.263 113.627 120.300 -0.682 0.000 2.298 121 Y HA -0.110 4.321 4.550 -0.198 0.000 0.287 121 Y C 1.713 177.610 175.900 -0.004 0.000 1.164 121 Y CA 1.262 59.197 58.100 -0.275 0.000 1.229 121 Y CB -1.584 36.846 38.460 -0.050 0.000 0.977 121 Y HN 0.129 7.067 8.280 -2.223 0.008 0.538 122 E N -4.983 115.240 120.200 0.040 0.000 2.447 122 E HA 0.006 4.523 4.350 0.278 0.000 0.195 122 E C 0.320 177.068 176.600 0.248 0.000 1.028 122 E CA -0.171 56.330 56.400 0.168 0.000 0.876 122 E CB 0.189 29.897 29.700 0.014 0.000 0.885 122 E HN -0.463 7.641 8.360 -0.176 0.151 0.500 123 I N -1.214 119.399 120.570 0.071 0.000 3.265 123 I HA 0.002 4.260 4.170 0.147 0.000 0.282 123 I C 1.468 177.598 176.117 0.021 0.000 1.207 123 I CA -1.437 59.900 61.300 0.061 0.000 1.449 123 I CB -1.149 36.831 38.000 -0.033 0.000 1.121 123 I HN -0.081 7.906 8.210 -0.060 0.187 0.442 124 S N 1.900 117.628 115.700 0.046 0.000 2.389 124 S HA -0.506 3.862 4.470 -0.171 0.000 0.229 124 S C 1.527 176.057 174.600 -0.118 0.000 1.048 124 S CA 4.120 62.311 58.200 -0.015 0.000 1.117 124 S CB -0.181 63.177 63.200 0.264 0.000 1.020 124 S HN 0.046 8.397 8.310 0.068 0.000 0.430 125 F N 0.197 120.120 119.950 -0.045 0.000 1.997 125 F HA -0.331 4.201 4.527 0.008 0.000 0.296 125 F C 1.930 177.680 175.800 -0.083 0.000 1.160 125 F CA 3.183 61.160 58.000 -0.037 0.000 1.176 125 F CB -0.132 38.859 39.000 -0.016 0.000 0.964 125 F HN -0.228 8.261 8.300 0.314 0.000 0.484 126 I N -2.039 118.423 120.570 -0.180 0.000 2.113 126 I HA -0.682 3.183 4.170 -0.508 0.000 0.242 126 I C 2.116 178.088 176.117 -0.241 0.000 1.057 126 I CA 2.941 64.057 61.300 -0.306 0.000 1.314 126 I CB -1.948 35.953 38.000 -0.165 0.000 1.022 126 I HN 0.021 8.305 8.210 0.123 0.000 0.408 127 N N -1.101 117.504 118.700 -0.159 0.000 2.133 127 N HA -0.381 4.314 4.740 -0.076 0.000 0.193 127 N C 2.560 178.051 175.510 -0.031 0.000 1.012 127 N CA 3.318 56.300 53.050 -0.114 0.000 0.871 127 N CB -0.385 38.014 38.487 -0.147 0.000 1.011 127 N HN 0.218 8.526 8.380 -0.120 0.000 0.435 128 H N -0.348 118.615 119.070 -0.178 0.000 2.388 128 H HA -0.028 4.440 4.556 -0.148 0.000 0.304 128 H C 1.797 176.963 175.328 -0.272 0.000 1.049 128 H CA 1.708 57.644 56.048 -0.188 0.000 1.371 128 H CB 0.938 30.623 29.762 -0.130 0.000 1.436 128 H HN 0.068 8.068 8.280 -0.225 0.144 0.544 129 R N -0.168 120.117 120.500 -0.359 0.000 2.117 129 R HA -0.321 3.796 4.340 -0.373 0.000 0.243 129 R C 1.267 177.387 176.300 -0.299 0.000 1.143 129 R CA 2.281 58.089 56.100 -0.487 0.000 0.968 129 R CB -0.892 28.805 30.300 -1.004 0.000 0.863 129 R HN 0.204 8.051 8.270 -0.509 0.118 0.444 130 I N -4.001 116.420 120.570 -0.249 0.000 2.099 130 I HA -0.499 3.555 4.170 -0.194 0.000 0.239 130 I C 1.999 178.051 176.117 -0.109 0.000 1.066 130 I CA 3.795 64.993 61.300 -0.170 0.000 1.324 130 I CB 0.118 38.040 38.000 -0.130 0.000 1.037 130 I HN 0.124 8.041 8.210 -0.268 0.133 0.401 131 L N -3.168 118.006 121.223 -0.082 0.000 1.961 131 L HA -0.326 3.993 4.340 -0.034 0.000 0.210 131 L C 1.834 178.665 176.870 -0.066 0.000 1.072 131 L CA 2.951 57.757 54.840 -0.056 0.000 0.749 131 L CB -0.241 41.786 42.059 -0.053 0.000 0.889 131 L HN -0.679 7.503 8.230 -0.080 0.000 0.432 132 N N -2.369 116.278 118.700 -0.089 0.000 3.243 132 N HA -0.085 4.600 4.740 -0.091 0.000 0.310 132 N C -0.634 174.833 175.510 -0.072 0.000 1.313 132 N CA 0.076 53.074 53.050 -0.088 0.000 1.204 132 N CB -1.115 37.314 38.487 -0.096 0.000 1.483 132 N HN -0.066 8.258 8.380 -0.094 0.000 0.553 133 L N 0.086 121.275 121.223 -0.057 0.000 2.425 133 L HA 0.090 4.384 4.340 -0.077 0.000 0.215 133 L C -0.726 176.169 176.870 0.042 0.000 1.065 133 L CA 0.441 55.248 54.840 -0.056 0.000 0.842 133 L CB 1.343 43.327 42.059 -0.125 0.000 1.033 133 L HN -0.398 7.726 8.230 -0.043 0.081 0.474 134 E N -4.798 115.445 120.200 0.071 0.000 2.422 134 E HA 0.203 4.625 4.350 0.120 0.000 0.280 134 E C -2.098 174.629 176.600 0.212 0.000 1.091 134 E CA -0.046 56.435 56.400 0.134 0.000 0.849 134 E CB 3.126 32.918 29.700 0.152 0.000 1.353 134 E HN -0.350 8.040 8.360 0.050 0.000 0.449 135 H N -0.997 118.152 119.070 0.131 0.000 2.924 135 H HA 0.282 4.865 4.556 0.046 0.000 0.229 135 H C -1.019 174.398 175.328 0.148 0.000 1.345 135 H CA -0.005 56.107 56.048 0.108 0.000 1.044 135 H CB 0.612 30.421 29.762 0.078 0.000 2.221 135 H HN 0.457 8.927 8.280 0.317 0.000 0.574 136 H N -1.039 118.008 119.070 -0.039 0.000 2.408 136 H HA 0.044 4.445 4.556 -0.259 0.000 0.271 136 H C -0.582 174.533 175.328 -0.355 0.000 0.957 136 H CA 0.566 56.515 56.048 -0.166 0.000 1.170 136 H CB 1.699 31.451 29.762 -0.018 0.000 1.458 136 H HN 0.050 8.539 8.280 0.275 -0.044 0.491 137 H N -3.596 115.535 119.070 0.103 0.000 1.829 137 H HA 0.177 4.645 4.556 -0.146 0.000 0.124 137 H C -0.810 174.440 175.328 -0.130 0.000 1.194 137 H CA 0.657 56.673 56.048 -0.054 0.000 0.992 137 H CB 1.956 31.718 29.762 0.000 0.000 0.533 137 H HN 0.160 8.567 8.280 0.213 0.000 0.242 138 H N -2.419 116.807 119.070 0.261 0.000 2.849 138 H HA 0.173 4.815 4.556 0.144 0.000 0.271 138 H C -1.256 174.211 175.328 0.232 0.000 1.461 138 H CA -0.027 56.132 56.048 0.185 0.000 1.146 138 H CB 2.031 31.882 29.762 0.148 0.000 1.834 138 H HN -0.177 8.322 8.280 0.365 0.000 0.555 139 H N 0.083 119.273 119.070 0.200 0.000 4.403 139 H HA -0.340 4.260 4.556 0.074 0.000 0.255 139 H C -1.020 174.403 175.328 0.159 0.000 0.565 139 H CA 0.669 56.792 56.048 0.125 0.000 0.698 139 H CB 0.603 30.433 29.762 0.113 0.000 1.053 139 H HN 0.126 8.524 8.280 0.196 0.000 0.299 140 H N 0.000 119.199 119.070 0.214 0.000 2.539 140 H HA 0.000 4.603 4.556 0.078 0.000 0.296 140 H CA 0.000 56.133 56.048 0.142 0.000 1.023 140 H CB 0.000 29.816 29.762 0.089 0.000 1.292 140 H HN 0.000 8.436 8.280 0.260 0.000 0.496