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 2kph_1_A DATA FIRST_RESID 1 DATA SEQUENCE SPEIMKDLSI NFGKALDTCK KELDLPDSIN EDFYKFWKED YEITNRLTGC DATA SEQUENCE AIKCLSEKLE MVDADGKLHH GNAREFAMKH GADDAMAKQL VDLIHGCEKS DATA SEQUENCE IPPNDDRCME VLSIAMCFKK EIHNLKWAPN MEVVVGEVLA EV 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 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 1 S C 0.000 174.597 174.600 -0.005 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 2 P HA 0.246 4.667 4.420 0.000 0.000 0.335 2 P C -1.182 176.117 177.300 -0.002 0.000 1.416 2 P CA -0.152 62.947 63.100 -0.001 0.000 0.828 2 P CB 0.131 31.832 31.700 0.001 0.000 1.966 3 E N -2.902 117.298 120.200 -0.000 0.000 2.399 3 E HA -0.168 4.181 4.350 -0.001 0.000 0.273 3 E C -0.261 176.339 176.600 0.000 0.000 1.059 3 E CA 0.312 56.712 56.400 -0.001 0.000 0.789 3 E CB -1.029 28.669 29.700 -0.002 0.000 1.327 3 E HN 0.150 8.511 8.360 0.001 0.000 0.398 4 I N -3.337 117.234 120.570 0.003 0.000 3.621 4 I HA 0.191 4.362 4.170 0.002 0.000 0.208 4 I C -0.084 176.039 176.117 0.011 0.000 0.501 4 I CA -0.103 61.199 61.300 0.004 0.000 3.078 4 I CB -0.060 37.941 38.000 0.002 0.000 1.484 4 I HN -0.374 7.839 8.210 0.004 0.000 0.533 5 M N 1.459 121.070 119.600 0.018 0.000 2.812 5 M HA -0.166 4.339 4.480 0.042 0.000 0.187 5 M C -0.771 175.544 176.300 0.025 0.000 1.037 5 M CA 0.000 55.317 55.300 0.028 0.000 0.675 5 M CB -0.641 31.972 32.600 0.022 0.000 1.329 5 M HN -0.004 8.296 8.290 0.018 0.000 0.802 6 K N 0.955 121.370 120.400 0.025 0.000 2.062 6 K HA -0.058 4.271 4.320 0.015 0.000 0.205 6 K C -0.788 175.827 176.600 0.025 0.000 1.051 6 K CA 1.696 57.995 56.287 0.020 0.000 0.941 6 K CB 0.371 32.880 32.500 0.016 0.000 0.719 6 K HN 0.029 8.295 8.250 0.026 0.000 0.440 7 D N -5.555 114.868 120.400 0.037 0.000 4.049 7 D HA 0.022 4.685 4.640 0.038 0.000 0.241 7 D C -2.010 174.327 176.300 0.062 0.000 1.472 7 D CA -0.190 53.833 54.000 0.039 0.000 0.879 7 D CB -0.790 40.022 40.800 0.021 0.000 1.386 7 D HN -0.455 7.943 8.370 0.046 0.000 0.813 8 L N -1.468 119.812 121.223 0.096 0.000 2.546 8 L HA 0.187 4.624 4.340 0.161 0.000 0.182 8 L C 0.844 177.841 176.870 0.213 0.000 1.167 8 L CA 0.584 55.525 54.840 0.169 0.000 0.845 8 L CB 1.744 43.924 42.059 0.202 0.000 1.134 8 L HN -0.486 7.793 8.230 0.083 0.000 0.500 9 S N 0.030 115.830 115.700 0.167 0.000 2.387 9 S HA -0.270 4.327 4.470 0.212 0.000 0.230 9 S C 2.156 176.849 174.600 0.154 0.000 1.035 9 S CA 3.397 61.689 58.200 0.154 0.000 1.014 9 S CB -0.626 62.605 63.200 0.052 0.000 0.836 9 S HN -0.211 8.175 8.310 0.127 0.000 0.466 10 I N 0.768 121.400 120.570 0.103 0.000 2.099 10 I HA -0.369 3.846 4.170 0.076 0.000 0.239 10 I C 1.847 178.015 176.117 0.086 0.000 1.066 10 I CA 2.971 64.318 61.300 0.079 0.000 1.324 10 I CB -2.009 36.020 38.000 0.048 0.000 1.037 10 I HN 0.057 8.309 8.210 0.088 0.011 0.401 11 N N -0.119 118.618 118.700 0.062 0.000 2.000 11 N HA -0.309 4.421 4.740 -0.015 0.000 0.198 11 N C 2.435 177.964 175.510 0.032 0.000 1.057 11 N CA 3.335 56.382 53.050 -0.004 0.000 0.858 11 N CB -0.786 37.648 38.487 -0.088 0.000 1.057 11 N HN -0.212 8.206 8.380 0.062 0.000 0.423 12 F N -0.329 119.642 119.950 0.036 0.000 2.214 12 F HA -0.317 4.220 4.527 0.016 0.000 0.302 12 F C 2.141 177.994 175.800 0.090 0.000 1.063 12 F CA 3.322 61.353 58.000 0.052 0.000 1.319 12 F CB -0.497 38.553 39.000 0.084 0.000 1.046 12 F HN -0.304 8.084 8.300 0.145 0.000 0.505 13 G N -1.380 107.589 108.800 0.281 0.000 2.424 13 G HA2 -0.363 3.772 3.960 0.292 0.000 0.214 13 G HA3 -0.363 3.728 3.960 0.181 -0.023 0.214 13 G C 0.595 175.579 174.900 0.141 0.000 1.202 13 G CA 1.644 46.877 45.100 0.222 0.000 0.793 13 G HN -0.056 8.207 8.290 0.244 0.173 0.534 14 K N 3.325 123.779 120.400 0.090 0.000 2.113 14 K HA -0.326 4.160 4.320 0.051 -0.136 0.208 14 K C 2.210 178.834 176.600 0.040 0.000 1.047 14 K CA 3.094 59.411 56.287 0.050 0.000 0.928 14 K CB 0.145 32.658 32.500 0.021 0.000 0.716 14 K HN 0.121 8.422 8.250 0.085 0.000 0.446 15 A N -1.229 121.615 122.820 0.040 0.000 1.898 15 A HA -0.225 4.093 4.320 -0.004 0.000 0.216 15 A C 1.857 179.472 177.584 0.051 0.000 1.181 15 A CA 3.095 55.145 52.037 0.022 0.000 0.620 15 A CB -0.535 18.459 19.000 -0.010 0.000 0.819 15 A HN -0.082 8.084 8.150 0.047 0.012 0.442 16 L N -1.763 119.521 121.223 0.101 0.000 2.083 16 L HA -0.471 3.896 4.340 0.044 0.000 0.209 16 L C 1.805 178.702 176.870 0.046 0.000 1.083 16 L CA 2.993 57.880 54.840 0.077 0.000 0.752 16 L CB -0.267 41.868 42.059 0.127 0.000 0.899 16 L HN -0.333 7.906 8.230 0.147 0.079 0.433 17 D N -0.151 120.285 120.400 0.061 0.000 2.078 17 D HA -0.261 4.405 4.640 0.043 0.000 0.193 17 D C 2.484 178.796 176.300 0.021 0.000 0.990 17 D CA 3.724 57.750 54.000 0.043 0.000 0.827 17 D CB -0.743 40.086 40.800 0.048 0.000 0.975 17 D HN 0.317 8.644 8.370 0.080 0.090 0.451 18 T N 2.397 116.961 114.554 0.017 0.000 2.685 18 T HA -0.399 3.954 4.350 0.005 0.000 0.268 18 T C 1.861 176.560 174.700 -0.002 0.000 1.034 18 T CA 4.924 67.027 62.100 0.005 0.000 1.149 18 T CB -0.182 68.686 68.868 -0.000 0.000 0.860 18 T HN -0.094 8.160 8.240 0.023 0.000 0.449 19 C N 1.855 121.152 119.300 -0.005 0.000 2.455 19 C HA -0.448 4.001 4.460 -0.018 0.000 0.281 19 C C 1.575 176.551 174.990 -0.023 0.000 1.237 19 C CA 2.906 61.912 59.018 -0.019 0.000 1.726 19 C CB -0.164 27.557 27.740 -0.033 0.000 2.068 19 C HN -0.403 7.823 8.230 0.002 0.004 0.466 20 K N 1.419 121.805 120.400 -0.024 0.000 2.163 20 K HA -0.502 3.797 4.320 -0.036 0.000 0.210 20 K C 2.214 178.808 176.600 -0.011 0.000 1.048 20 K CA 3.317 59.592 56.287 -0.021 0.000 0.928 20 K CB -0.488 32.010 32.500 -0.004 0.000 0.716 20 K HN -0.009 8.229 8.250 -0.021 0.000 0.459 21 K N -3.511 116.886 120.400 -0.004 0.000 2.103 21 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 21 K C 1.644 178.241 176.600 -0.006 0.000 1.052 21 K CA 2.826 59.112 56.287 -0.002 0.000 0.945 21 K CB -0.151 32.350 32.500 0.002 0.000 0.722 21 K HN -0.297 7.845 8.250 -0.002 0.106 0.443 22 E N -2.717 117.478 120.200 -0.009 0.000 2.299 22 E HA -0.121 4.225 4.350 -0.007 0.000 0.193 22 E C 1.636 178.228 176.600 -0.013 0.000 0.998 22 E CA 1.873 58.267 56.400 -0.010 0.000 0.851 22 E CB 0.562 30.256 29.700 -0.010 0.000 0.795 22 E HN -0.140 8.108 8.360 -0.009 0.106 0.492 23 L N -3.117 118.095 121.223 -0.019 0.000 2.463 23 L HA 0.091 4.419 4.340 -0.021 0.000 0.219 23 L C -0.214 176.643 176.870 -0.021 0.000 1.088 23 L CA 0.949 55.774 54.840 -0.025 0.000 0.849 23 L CB 0.675 42.709 42.059 -0.042 0.000 1.012 23 L HN 0.307 8.283 8.230 -0.020 0.242 0.468 24 D N -2.284 118.106 120.400 -0.017 0.000 2.767 24 D HA -0.317 4.348 4.640 -0.007 -0.029 0.239 24 D C -1.306 174.986 176.300 -0.014 0.000 1.103 24 D CA 1.035 55.028 54.000 -0.011 0.000 0.710 24 D CB -1.181 39.614 40.800 -0.009 0.000 1.084 24 D HN 0.030 8.281 8.370 -0.016 0.110 0.435 25 L N -0.970 120.241 121.223 -0.019 0.000 2.264 25 L HA 0.414 4.742 4.340 -0.019 0.000 0.289 25 L C -2.359 174.508 176.870 -0.004 0.000 1.044 25 L CA -2.664 52.163 54.840 -0.021 0.000 0.807 25 L CB 0.920 42.949 42.059 -0.050 0.000 1.192 25 L HN -0.656 7.452 8.230 -0.021 0.110 0.425 26 P HA 0.040 4.468 4.420 0.015 0.000 0.267 26 P C 0.607 177.923 177.300 0.027 0.000 1.209 26 P CA -0.462 62.648 63.100 0.015 0.000 0.763 26 P CB 0.415 32.125 31.700 0.016 0.000 0.816 27 D N 4.706 125.126 120.400 0.034 0.000 2.200 27 D HA -0.501 4.205 4.640 0.061 -0.030 0.192 27 D C 1.813 178.152 176.300 0.065 0.000 1.008 27 D CA 4.610 58.643 54.000 0.054 0.000 0.872 27 D CB -0.252 40.580 40.800 0.054 0.000 0.923 27 D HN 0.501 8.888 8.370 0.029 0.000 0.447 28 S N -1.333 114.397 115.700 0.050 0.000 2.400 28 S HA -0.384 4.118 4.470 0.054 0.000 0.234 28 S C 2.040 176.680 174.600 0.065 0.000 1.049 28 S CA 3.139 61.369 58.200 0.051 0.000 1.039 28 S CB -0.605 62.616 63.200 0.036 0.000 0.856 28 S HN 0.068 8.388 8.310 0.040 0.014 0.465 29 I N 1.338 121.945 120.570 0.062 0.000 2.500 29 I HA -0.356 3.866 4.170 0.087 0.000 0.252 29 I C 1.032 177.225 176.117 0.127 0.000 1.142 29 I CA 3.025 64.372 61.300 0.079 0.000 1.451 29 I CB -0.408 37.616 38.000 0.040 0.000 1.093 29 I HN 0.764 8.867 8.210 0.047 0.135 0.430 30 N N 0.315 119.081 118.700 0.110 0.000 2.094 30 N HA -0.432 4.370 4.740 0.105 0.000 0.191 30 N C 1.878 177.558 175.510 0.283 0.000 1.023 30 N CA 3.527 56.671 53.050 0.156 0.000 0.857 30 N CB -0.774 37.805 38.487 0.153 0.000 1.013 30 N HN 0.046 8.356 8.380 0.080 0.118 0.426 31 E N 0.961 121.310 120.200 0.249 0.000 2.016 31 E HA -0.287 4.316 4.350 0.422 0.000 0.190 31 E C 1.727 178.461 176.600 0.223 0.000 0.985 31 E CA 3.184 59.748 56.400 0.272 0.000 0.802 31 E CB -0.045 29.743 29.700 0.146 0.000 0.762 31 E HN -0.558 7.901 8.360 0.177 0.007 0.448 32 D N -0.262 120.214 120.400 0.126 0.000 2.158 32 D HA -0.335 4.259 4.640 -0.077 0.000 0.197 32 D C 2.090 178.465 176.300 0.125 0.000 0.995 32 D CA 3.133 57.143 54.000 0.018 0.000 0.846 32 D CB -0.100 40.684 40.800 -0.027 0.000 0.941 32 D HN -0.706 7.730 8.370 0.110 0.000 0.456 33 F N 0.914 120.916 119.950 0.086 0.000 2.069 33 F HA -0.432 4.246 4.527 0.251 0.000 0.298 33 F C 1.350 177.312 175.800 0.270 0.000 1.113 33 F CA 3.408 61.512 58.000 0.174 0.000 1.214 33 F CB -0.060 38.979 39.000 0.065 0.000 0.978 33 F HN 0.073 8.453 8.300 0.340 0.123 0.474 34 Y N -2.741 117.651 120.300 0.154 0.000 2.151 34 Y HA -0.508 4.005 4.550 -0.062 0.000 0.284 34 Y C 1.938 177.849 175.900 0.018 0.000 1.166 34 Y CA 3.238 61.352 58.100 0.023 0.000 1.163 34 Y CB -0.403 38.083 38.460 0.043 0.000 0.974 34 Y HN -0.686 7.749 8.280 0.258 0.000 0.511 35 K N -2.118 118.385 120.400 0.171 0.000 2.032 35 K HA -0.481 3.881 4.320 0.069 0.000 0.209 35 K C 1.522 178.177 176.600 0.091 0.000 1.048 35 K CA 3.222 59.551 56.287 0.070 0.000 0.927 35 K CB 0.130 32.602 32.500 -0.047 0.000 0.712 35 K HN -0.661 7.695 8.250 0.188 0.007 0.441 36 F N 0.467 120.359 119.950 -0.097 0.000 2.063 36 F HA -0.296 4.285 4.527 0.089 0.000 0.298 36 F C 1.674 177.283 175.800 -0.319 0.000 1.109 36 F CA 1.887 59.788 58.000 -0.164 0.000 1.212 36 F CB -0.237 38.533 39.000 -0.383 0.000 0.973 36 F HN -0.706 7.609 8.300 0.157 0.079 0.480 37 W N -1.350 119.639 121.300 -0.519 0.000 2.423 37 W HA -0.086 4.090 4.660 -0.807 0.000 0.447 37 W C -0.893 175.448 176.519 -0.296 0.000 0.711 37 W CA 0.638 57.622 57.345 -0.601 0.000 2.283 37 W CB -2.012 27.096 29.460 -0.588 0.000 0.914 37 W HN -0.292 7.644 8.180 -0.406 0.000 0.641 38 K N -2.477 117.890 120.400 -0.054 0.000 2.824 38 K HA 0.034 4.326 4.320 -0.046 0.000 0.178 38 K C -0.276 176.310 176.600 -0.023 0.000 1.749 38 K CA 1.043 57.314 56.287 -0.026 0.000 1.342 38 K CB 1.260 33.764 32.500 0.007 0.000 1.902 38 K HN 0.043 8.132 8.250 -0.084 0.112 0.618 39 E N -0.094 120.121 120.200 0.025 0.000 3.700 39 E HA 0.065 4.440 4.350 0.041 0.000 0.357 39 E C -0.600 176.059 176.600 0.100 0.000 0.577 39 E CA -0.020 56.418 56.400 0.064 0.000 1.888 39 E CB 1.120 30.875 29.700 0.093 0.000 2.230 39 E HN -0.389 7.998 8.360 0.044 0.000 0.479 40 D N -2.812 117.679 120.400 0.151 0.000 2.640 40 D HA 0.006 4.733 4.640 0.145 0.000 0.282 40 D C -1.518 174.872 176.300 0.150 0.000 1.558 40 D CA -0.706 53.380 54.000 0.143 0.000 0.820 40 D CB 0.522 41.380 40.800 0.097 0.000 1.243 40 D HN 0.049 8.521 8.370 0.171 0.000 0.456 41 Y N 0.109 120.453 120.300 0.074 0.000 2.188 41 Y HA -0.123 4.402 4.550 -0.041 0.000 0.360 41 Y C -2.296 173.496 175.900 -0.179 0.000 1.324 41 Y CA 0.475 58.566 58.100 -0.014 0.000 1.726 41 Y CB 1.513 39.976 38.460 0.006 0.000 1.536 41 Y HN -0.602 7.883 8.280 0.341 0.000 0.628 42 E N -0.439 118.641 120.200 -1.868 0.000 2.291 42 E HA 0.020 3.284 4.350 -1.811 0.000 0.276 42 E C -2.010 173.649 176.600 -1.567 0.000 0.896 42 E CA -1.967 53.485 56.400 -1.581 0.000 0.774 42 E CB 1.868 31.018 29.700 -0.917 0.000 1.227 42 E HN -0.170 6.090 8.360 -3.500 0.000 0.413 43 I N -2.299 117.781 120.570 -0.817 0.000 2.928 43 I HA 0.053 4.321 4.170 0.163 0.000 0.266 43 I C 0.579 176.572 176.117 -0.206 0.000 1.234 43 I CA -1.056 60.155 61.300 -0.148 0.000 1.483 43 I CB 0.103 38.161 38.000 0.097 0.000 1.097 43 I HN 0.130 7.625 8.210 -1.192 0.000 0.455 44 T N 0.263 114.608 114.554 -0.348 0.000 3.318 44 T HA -0.343 3.877 4.350 -0.216 0.000 0.413 44 T C -1.361 173.271 174.700 -0.113 0.000 0.771 44 T CA 1.255 63.221 62.100 -0.223 0.000 2.056 44 T CB -0.399 68.329 68.868 -0.233 0.000 1.684 44 T HN -0.048 7.808 8.240 -0.547 0.055 0.610 45 N N 0.351 119.007 118.700 -0.073 0.000 2.519 45 N HA 0.169 4.888 4.740 -0.035 0.000 0.286 45 N C -0.028 175.471 175.510 -0.018 0.000 1.079 45 N CA -0.870 52.160 53.050 -0.033 0.000 0.878 45 N CB 1.214 39.695 38.487 -0.011 0.000 1.375 45 N HN -0.347 7.991 8.380 -0.078 -0.004 0.514 46 R N 4.852 125.342 120.500 -0.017 0.000 2.204 46 R HA -0.354 3.985 4.340 -0.001 0.000 0.253 46 R C 1.022 177.320 176.300 -0.003 0.000 1.172 46 R CA 2.670 58.766 56.100 -0.006 0.000 0.994 46 R CB -0.598 29.697 30.300 -0.008 0.000 0.874 46 R HN 0.608 8.864 8.270 -0.023 0.000 0.462 47 L N -1.041 120.175 121.223 -0.011 0.000 1.993 47 L HA -0.233 4.097 4.340 -0.017 0.000 0.206 47 L C 1.569 178.421 176.870 -0.031 0.000 1.074 47 L CA 3.246 58.074 54.840 -0.020 0.000 0.746 47 L CB -0.269 41.776 42.059 -0.025 0.000 0.896 47 L HN -0.711 7.669 8.230 -0.013 -0.158 0.435 48 T N -0.866 113.666 114.554 -0.037 0.000 2.848 48 T HA -0.396 3.839 4.350 -0.192 0.000 0.269 48 T C 1.909 176.615 174.700 0.009 0.000 1.081 48 T CA 4.605 66.661 62.100 -0.074 0.000 1.125 48 T CB -1.017 67.856 68.868 0.008 0.000 0.848 48 T HN 0.104 8.330 8.240 -0.024 0.000 0.503 49 G N 0.227 109.056 108.800 0.047 0.000 2.404 49 G HA2 -0.186 3.879 3.960 0.175 0.000 0.214 49 G HA3 -0.186 3.818 3.960 0.074 0.000 0.214 49 G C 0.777 175.716 174.900 0.065 0.000 1.189 49 G CA 1.949 47.105 45.100 0.094 0.000 0.789 49 G HN -0.104 8.107 8.290 0.022 0.092 0.533 50 C N 3.315 122.629 119.300 0.025 0.000 2.403 50 C HA -0.313 4.161 4.460 0.024 0.000 0.279 50 C C 1.863 176.855 174.990 0.003 0.000 1.269 50 C CA 2.712 61.737 59.018 0.013 0.000 1.774 50 C CB -1.648 26.091 27.740 -0.003 0.000 1.993 50 C HN -0.512 7.660 8.230 0.014 0.067 0.496 51 A N 1.007 123.810 122.820 -0.027 0.000 1.851 51 A HA -0.308 3.973 4.320 -0.064 0.000 0.216 51 A C 1.648 179.230 177.584 -0.003 0.000 1.195 51 A CA 3.573 55.569 52.037 -0.069 0.000 0.622 51 A CB -0.990 17.876 19.000 -0.223 0.000 0.831 51 A HN -0.130 7.880 8.150 -0.036 0.118 0.444 52 I N -1.152 119.463 120.570 0.075 0.000 2.185 52 I HA -0.615 3.641 4.170 0.143 0.000 0.246 52 I C 2.122 178.285 176.117 0.077 0.000 1.088 52 I CA 3.623 65.007 61.300 0.141 0.000 1.347 52 I CB -0.447 37.708 38.000 0.257 0.000 1.041 52 I HN -0.705 7.561 8.210 0.093 0.000 0.415 53 K N 0.200 120.636 120.400 0.061 0.000 2.001 53 K HA -0.279 4.067 4.320 0.043 0.000 0.208 53 K C 2.193 178.806 176.600 0.022 0.000 1.048 53 K CA 3.169 59.480 56.287 0.039 0.000 0.932 53 K CB 0.031 32.551 32.500 0.034 0.000 0.715 53 K HN -0.667 7.525 8.250 0.065 0.098 0.437 54 C N 0.432 119.739 119.300 0.011 0.000 2.385 54 C HA -0.378 4.082 4.460 -0.000 0.000 0.275 54 C C 2.035 177.025 174.990 -0.001 0.000 1.207 54 C CA 3.326 62.343 59.018 -0.000 0.000 1.760 54 C CB -1.322 26.411 27.740 -0.012 0.000 2.051 54 C HN 0.401 8.523 8.230 0.010 0.114 0.467 55 L N -1.747 119.481 121.223 0.008 0.000 2.013 55 L HA -0.460 3.882 4.340 0.003 0.000 0.212 55 L C 2.217 179.080 176.870 -0.011 0.000 1.073 55 L CA 3.405 58.253 54.840 0.013 0.000 0.753 55 L CB -0.561 41.535 42.059 0.061 0.000 0.890 55 L HN 0.363 8.602 8.230 0.013 -0.002 0.432 56 S N -0.444 115.257 115.700 0.001 0.000 2.369 56 S HA -0.454 3.998 4.470 -0.029 0.000 0.225 56 S C 2.218 176.800 174.600 -0.029 0.000 1.043 56 S CA 3.392 61.584 58.200 -0.013 0.000 1.074 56 S CB -0.657 62.550 63.200 0.012 0.000 0.962 56 S HN -0.637 7.603 8.310 0.017 0.080 0.433 57 E N 0.649 120.841 120.200 -0.013 0.000 2.267 57 E HA -0.270 4.075 4.350 -0.009 0.000 0.197 57 E C 1.919 178.496 176.600 -0.038 0.000 0.998 57 E CA 2.231 58.622 56.400 -0.016 0.000 0.830 57 E CB -0.190 29.507 29.700 -0.004 0.000 0.751 57 E HN -0.464 7.894 8.360 -0.002 0.000 0.491 58 K N -0.935 119.437 120.400 -0.048 0.000 2.486 58 K HA -0.136 4.150 4.320 -0.057 0.000 0.194 58 K C 1.202 177.734 176.600 -0.114 0.000 1.033 58 K CA 0.544 56.790 56.287 -0.068 0.000 1.004 58 K CB -0.577 31.887 32.500 -0.061 0.000 0.798 58 K HN -0.173 7.872 8.250 -0.038 0.183 0.495 59 L N -0.984 120.161 121.223 -0.129 0.000 2.186 59 L HA -0.583 3.605 4.340 -0.253 0.000 0.221 59 L C 1.207 177.968 176.870 -0.183 0.000 1.087 59 L CA 3.278 58.003 54.840 -0.191 0.000 0.794 59 L CB -0.378 41.575 42.059 -0.177 0.000 0.893 59 L HN 0.379 8.338 8.230 -0.100 0.212 0.442 60 E N -2.431 117.699 120.200 -0.117 0.000 2.085 60 E HA -0.358 3.954 4.350 -0.063 0.000 0.194 60 E C 1.728 178.261 176.600 -0.112 0.000 0.994 60 E CA 2.452 58.800 56.400 -0.086 0.000 0.801 60 E CB 0.047 29.714 29.700 -0.055 0.000 0.743 60 E HN -0.441 7.826 8.360 -0.098 0.034 0.453 61 M N -3.486 116.039 119.600 -0.124 0.000 2.509 61 M HA -0.133 4.283 4.480 -0.106 0.000 0.250 61 M C 1.273 177.448 176.300 -0.209 0.000 1.132 61 M CA 1.337 56.559 55.300 -0.129 0.000 1.080 61 M CB 0.901 33.445 32.600 -0.094 0.000 1.408 61 M HN 0.290 8.398 8.290 -0.116 0.112 0.484 62 V N -0.933 118.804 119.914 -0.295 0.000 2.251 62 V HA -0.284 3.470 4.120 -0.609 0.000 0.230 62 V C 0.685 176.487 176.094 -0.487 0.000 1.032 62 V CA 2.367 64.352 62.300 -0.524 0.000 0.997 62 V CB 0.181 31.643 31.823 -0.602 0.000 0.643 62 V HN -0.661 7.199 8.190 -0.254 0.178 0.462 63 D N -1.348 118.772 120.400 -0.467 0.000 2.420 63 D HA 0.166 4.650 4.640 -0.260 0.000 0.255 63 D C -0.940 175.185 176.300 -0.292 0.000 1.185 63 D CA -0.561 53.225 54.000 -0.356 0.000 0.904 63 D CB 0.100 40.628 40.800 -0.454 0.000 1.102 63 D HN -0.467 7.609 8.370 -0.491 0.000 0.534 64 A N 2.709 125.418 122.820 -0.185 0.000 2.238 64 A HA -0.107 4.124 4.320 -0.149 0.000 0.208 64 A C -0.483 177.052 177.584 -0.081 0.000 1.177 64 A CA 0.704 52.667 52.037 -0.124 0.000 0.804 64 A CB -0.149 18.808 19.000 -0.072 0.000 0.823 64 A HN 0.330 8.386 8.150 -0.158 0.000 0.482 65 D N -4.356 115.995 120.400 -0.082 0.000 2.280 65 D HA -0.245 4.387 4.640 -0.013 0.000 0.206 65 D C 0.820 177.113 176.300 -0.012 0.000 0.988 65 D CA 0.138 54.122 54.000 -0.027 0.000 0.886 65 D CB -0.571 40.233 40.800 0.007 0.000 0.914 65 D HN -0.292 7.926 8.370 -0.108 0.087 0.473 66 G N -1.851 106.922 108.800 -0.045 0.000 2.356 66 G HA2 -0.366 3.646 3.960 0.086 0.000 0.233 66 G HA3 -0.366 3.626 3.960 0.053 0.000 0.233 66 G C -0.908 174.008 174.900 0.026 0.000 1.105 66 G CA 0.021 45.136 45.100 0.025 0.000 0.861 66 G HN -0.431 7.719 8.290 -0.123 0.066 0.493 67 K N -3.091 117.266 120.400 -0.073 0.000 3.010 67 K HA 0.060 4.431 4.320 0.086 0.000 0.205 67 K C -1.310 175.250 176.600 -0.066 0.000 1.704 67 K CA -0.047 56.254 56.287 0.024 0.000 1.297 67 K CB 1.960 34.544 32.500 0.140 0.000 2.032 67 K HN -0.555 7.672 8.250 -0.230 -0.115 0.573 68 L N 2.581 123.629 121.223 -0.292 0.000 2.369 68 L HA -0.072 4.346 4.340 -0.154 -0.171 0.279 68 L C -0.857 175.689 176.870 -0.541 0.000 1.108 68 L CA -0.150 54.445 54.840 -0.408 0.000 0.852 68 L CB 0.019 41.577 42.059 -0.835 0.000 1.169 68 L HN -0.511 7.521 8.230 -0.329 0.000 0.452 69 H N 4.753 123.773 119.070 -0.085 0.000 3.017 69 H HA 0.307 4.693 4.556 -0.283 0.000 0.346 69 H C -1.286 174.061 175.328 0.033 0.000 1.286 69 H CA -2.278 53.697 56.048 -0.123 0.000 1.120 69 H CB 4.563 34.312 29.762 -0.021 0.000 1.860 69 H HN 0.505 8.791 8.280 0.010 0.000 0.542 70 H N -0.011 119.143 119.070 0.142 0.000 3.248 70 H HA -0.391 4.333 4.556 0.054 -0.135 0.258 70 H C 0.946 176.317 175.328 0.072 0.000 0.923 70 H CA -0.862 55.229 56.048 0.071 0.000 1.416 70 H CB -2.581 27.207 29.762 0.043 0.000 1.523 70 H HN 0.346 8.253 8.280 -0.621 0.000 0.528 71 G N 5.005 113.934 108.800 0.215 0.000 2.132 71 G HA2 -0.503 3.550 3.960 0.154 0.000 0.234 71 G HA3 -0.503 3.524 3.960 0.110 0.000 0.234 71 G C -1.165 173.825 174.900 0.150 0.000 0.989 71 G CA -0.065 45.126 45.100 0.152 0.000 0.676 71 G HN 0.779 9.038 8.290 0.184 0.142 0.522 72 N N -0.290 118.514 118.700 0.173 0.000 2.594 72 N HA 0.197 5.019 4.740 0.137 0.000 0.280 72 N C -2.036 173.567 175.510 0.154 0.000 1.156 72 N CA -0.099 53.047 53.050 0.160 0.000 0.831 72 N CB 1.574 40.177 38.487 0.194 0.000 1.379 72 N HN 0.057 8.437 8.380 0.181 0.108 0.536 73 A N 5.500 128.419 122.820 0.166 0.000 2.242 73 A HA 0.217 4.700 4.320 0.272 0.000 0.205 73 A C 1.170 178.884 177.584 0.218 0.000 1.353 73 A CA 0.829 52.999 52.037 0.223 0.000 1.005 73 A CB 0.947 20.069 19.000 0.203 0.000 1.127 73 A HN 0.458 8.699 8.150 0.151 0.000 0.498 74 R N -0.060 120.537 120.500 0.162 0.000 2.133 74 R HA -0.471 3.949 4.340 0.133 0.000 0.245 74 R C 1.628 178.005 176.300 0.129 0.000 1.137 74 R CA 4.663 60.843 56.100 0.133 0.000 0.947 74 R CB -0.261 30.101 30.300 0.103 0.000 0.865 74 R HN 0.411 8.770 8.270 0.147 0.000 0.437 75 E N -3.660 116.624 120.200 0.140 0.000 2.072 75 E HA -0.271 4.134 4.350 0.091 0.000 0.190 75 E C 1.956 178.658 176.600 0.170 0.000 0.982 75 E CA 3.105 59.583 56.400 0.129 0.000 0.803 75 E CB -0.732 29.044 29.700 0.126 0.000 0.755 75 E HN 0.237 8.686 8.360 0.145 -0.002 0.453 76 F N -0.305 119.687 119.950 0.069 0.000 2.293 76 F HA -0.215 4.358 4.527 0.077 0.000 0.300 76 F C 0.575 176.476 175.800 0.170 0.000 1.086 76 F CA 2.012 60.069 58.000 0.095 0.000 1.375 76 F CB -0.167 38.877 39.000 0.074 0.000 1.045 76 F HN -0.190 8.244 8.300 0.328 0.063 0.516 77 A N -1.745 121.123 122.820 0.080 0.000 2.132 77 A HA -0.142 4.126 4.320 -0.087 0.000 0.213 77 A C 0.389 177.998 177.584 0.042 0.000 1.154 77 A CA 1.592 53.646 52.037 0.028 0.000 0.753 77 A CB 0.085 19.168 19.000 0.138 0.000 0.826 77 A HN 0.902 8.937 8.150 0.195 0.232 0.469 78 M N -1.072 118.550 119.600 0.036 0.000 2.236 78 M HA -0.270 4.296 4.480 0.024 -0.072 0.266 78 M C 1.312 177.594 176.300 -0.030 0.000 1.070 78 M CA 2.827 58.137 55.300 0.016 0.000 1.137 78 M CB 0.214 32.829 32.600 0.025 0.000 1.378 78 M HN -0.464 7.701 8.290 0.057 0.159 0.426 79 K N -2.484 117.871 120.400 -0.075 0.000 2.209 79 K HA -0.307 3.946 4.320 -0.112 0.000 0.204 79 K C 1.667 178.117 176.600 -0.251 0.000 1.048 79 K CA 2.381 58.571 56.287 -0.162 0.000 0.940 79 K CB -0.120 32.252 32.500 -0.214 0.000 0.729 79 K HN -0.776 7.440 8.250 -0.057 0.000 0.451 80 H N -5.396 113.588 119.070 -0.144 0.000 2.344 80 H HA 0.004 4.499 4.556 -0.101 0.000 0.307 80 H C 0.950 176.241 175.328 -0.062 0.000 1.057 80 H CA 2.190 58.170 56.048 -0.114 0.000 1.373 80 H CB 2.489 32.159 29.762 -0.154 0.000 1.421 80 H HN -0.368 7.847 8.280 -0.050 0.034 0.532 81 G N -4.034 104.812 108.800 0.076 0.000 4.044 81 G HA2 -0.139 3.799 3.960 -0.038 0.000 0.189 81 G HA3 -0.139 3.830 3.960 0.015 0.000 0.189 81 G C -1.724 173.159 174.900 -0.028 0.000 0.838 81 G CA 0.775 45.877 45.100 0.003 0.000 0.876 81 G HN -0.404 7.941 8.290 0.091 0.000 0.419 82 A N 2.857 125.724 122.820 0.078 0.000 2.770 82 A HA -0.001 4.363 4.320 0.074 0.000 0.292 82 A C -0.740 176.875 177.584 0.053 0.000 1.604 82 A CA -0.028 52.081 52.037 0.120 0.000 1.271 82 A CB -0.998 18.150 19.000 0.247 0.000 1.075 82 A HN -0.287 7.937 8.150 0.124 0.000 0.573 83 D N 4.034 124.420 120.400 -0.022 0.000 2.325 83 D HA -0.211 4.428 4.640 -0.001 0.000 0.262 83 D C 0.927 177.241 176.300 0.022 0.000 1.263 83 D CA 0.620 54.612 54.000 -0.014 0.000 1.020 83 D CB 2.396 43.161 40.800 -0.057 0.000 1.117 83 D HN -0.385 7.910 8.370 -0.101 0.014 0.545 84 D N 0.510 120.919 120.400 0.015 0.000 2.212 84 D HA -0.390 4.276 4.640 0.043 0.000 0.197 84 D C 1.716 178.045 176.300 0.047 0.000 1.004 84 D CA 4.484 58.503 54.000 0.032 0.000 0.864 84 D CB -0.599 40.212 40.800 0.018 0.000 1.027 84 D HN 0.358 8.729 8.370 0.001 0.000 0.455 85 A N -0.673 122.166 122.820 0.032 0.000 1.915 85 A HA -0.417 3.937 4.320 0.057 0.000 0.220 85 A C 2.042 179.686 177.584 0.100 0.000 1.198 85 A CA 3.309 55.377 52.037 0.051 0.000 0.647 85 A CB -0.814 18.201 19.000 0.024 0.000 0.825 85 A HN 0.451 8.609 8.150 0.013 0.000 0.456 86 M N -0.708 118.947 119.600 0.091 0.000 2.091 86 M HA -0.395 4.288 4.480 0.337 0.000 0.259 86 M C 2.150 178.601 176.300 0.252 0.000 1.076 86 M CA 3.605 59.036 55.300 0.220 0.000 1.111 86 M CB -0.350 32.315 32.600 0.109 0.000 1.291 86 M HN -0.657 7.647 8.290 0.024 0.000 0.417 87 A N -0.487 122.448 122.820 0.191 0.000 1.940 87 A HA -0.448 4.010 4.320 0.229 0.000 0.221 87 A C 1.804 179.491 177.584 0.172 0.000 1.190 87 A CA 3.394 55.543 52.037 0.187 0.000 0.647 87 A CB -1.034 18.046 19.000 0.134 0.000 0.821 87 A HN 0.723 8.757 8.150 0.141 0.200 0.457 88 K N -1.998 118.484 120.400 0.136 0.000 2.026 88 K HA -0.407 3.970 4.320 0.096 0.000 0.208 88 K C 2.297 178.982 176.600 0.143 0.000 1.048 88 K CA 3.483 59.838 56.287 0.113 0.000 0.929 88 K CB -0.124 32.425 32.500 0.083 0.000 0.713 88 K HN 0.363 8.571 8.250 0.120 0.113 0.439 89 Q N -0.311 119.594 119.800 0.174 0.000 2.079 89 Q HA -0.302 4.133 4.340 0.158 0.000 0.200 89 Q C 2.751 178.901 176.000 0.250 0.000 0.974 89 Q CA 3.252 59.171 55.803 0.194 0.000 0.840 89 Q CB 0.123 28.993 28.738 0.219 0.000 0.898 89 Q HN -0.043 8.142 8.270 0.175 0.190 0.430 90 L N -0.823 120.584 121.223 0.307 0.000 2.012 90 L HA -0.441 4.261 4.340 0.603 0.000 0.210 90 L C 2.116 179.181 176.870 0.326 0.000 1.073 90 L CA 3.509 58.618 54.840 0.449 0.000 0.748 90 L CB -0.399 41.927 42.059 0.445 0.000 0.891 90 L HN 0.671 8.894 8.230 0.296 0.184 0.431 91 V N -0.525 119.528 119.914 0.232 0.000 2.379 91 V HA -0.457 3.804 4.120 0.234 0.000 0.245 91 V C 2.410 178.690 176.094 0.309 0.000 1.044 91 V CA 4.428 66.880 62.300 0.253 0.000 1.036 91 V CB -0.182 31.744 31.823 0.172 0.000 0.664 91 V HN 0.345 8.559 8.190 0.221 0.108 0.453 92 D N -0.626 119.889 120.400 0.192 0.000 2.263 92 D HA -0.258 4.450 4.640 0.114 0.000 0.208 92 D C 1.279 177.693 176.300 0.189 0.000 0.971 92 D CA 3.124 57.216 54.000 0.154 0.000 0.867 92 D CB 0.356 41.224 40.800 0.114 0.000 0.929 92 D HN 0.193 8.487 8.370 0.174 0.180 0.492 93 L N -1.693 119.670 121.223 0.233 0.000 2.116 93 L HA -0.202 4.250 4.340 0.187 0.000 0.200 93 L C 1.033 178.023 176.870 0.201 0.000 1.084 93 L CA 2.551 57.540 54.840 0.248 0.000 0.766 93 L CB 0.206 42.487 42.059 0.369 0.000 0.930 93 L HN -0.391 7.831 8.230 0.265 0.167 0.453 94 I N -0.680 119.937 120.570 0.078 0.000 2.185 94 I HA -0.565 3.525 4.170 -0.134 0.000 0.246 94 I C 2.107 178.114 176.117 -0.182 0.000 1.088 94 I CA 3.923 65.074 61.300 -0.248 0.000 1.347 94 I CB -0.754 36.813 38.000 -0.721 0.000 1.041 94 I HN -0.046 8.230 8.210 0.111 0.000 0.415 95 H N -1.942 117.113 119.070 -0.024 0.000 2.403 95 H HA 0.025 4.577 4.556 -0.007 0.000 0.298 95 H C 2.479 177.822 175.328 0.026 0.000 1.059 95 H CA 3.464 59.513 56.048 0.001 0.000 1.363 95 H CB -0.310 29.457 29.762 0.008 0.000 1.410 95 H HN -0.003 8.365 8.280 0.159 0.008 0.528 96 G N -0.307 108.587 108.800 0.156 0.000 2.440 96 G HA2 -0.372 3.650 3.960 0.102 0.000 0.218 96 G HA3 -0.372 3.654 3.960 0.109 0.000 0.218 96 G C 0.803 175.751 174.900 0.080 0.000 1.154 96 G CA 2.081 47.246 45.100 0.109 0.000 0.767 96 G HN -0.387 7.804 8.290 0.181 0.207 0.552 97 C N 0.640 119.984 119.300 0.073 0.000 2.429 97 C HA -0.432 4.062 4.460 0.058 0.000 0.277 97 C C 1.811 176.823 174.990 0.036 0.000 1.262 97 C CA 4.783 63.834 59.018 0.055 0.000 1.733 97 C CB -0.373 27.403 27.740 0.060 0.000 2.010 97 C HN 0.328 8.604 8.230 0.084 0.005 0.483 98 E N -1.360 118.854 120.200 0.022 0.000 2.153 98 E HA -0.378 3.981 4.350 0.014 0.000 0.194 98 E C 0.995 177.618 176.600 0.038 0.000 0.988 98 E CA 2.715 59.127 56.400 0.020 0.000 0.811 98 E CB -0.410 29.294 29.700 0.008 0.000 0.746 98 E HN -0.646 7.634 8.360 0.009 0.085 0.466 99 K N -4.591 115.841 120.400 0.052 0.000 2.432 99 K HA -0.173 4.173 4.320 0.044 0.000 0.196 99 K C 0.732 177.355 176.600 0.038 0.000 1.038 99 K CA 1.331 57.647 56.287 0.048 0.000 0.986 99 K CB 0.029 32.564 32.500 0.057 0.000 0.782 99 K HN -0.211 7.952 8.250 0.063 0.125 0.485 100 S N -1.374 114.348 115.700 0.037 0.000 2.384 100 S HA -0.053 4.434 4.470 0.029 0.000 0.217 100 S C 0.660 175.274 174.600 0.024 0.000 1.041 100 S CA 1.217 59.436 58.200 0.031 0.000 0.948 100 S CB 1.236 64.457 63.200 0.034 0.000 0.872 100 S HN -0.399 7.710 8.310 0.041 0.225 0.512 101 I N 0.869 121.453 120.570 0.024 0.000 2.872 101 I HA -0.071 4.108 4.170 0.016 0.000 0.291 101 I C -2.423 173.704 176.117 0.017 0.000 1.216 101 I CA -1.838 59.473 61.300 0.018 0.000 1.424 101 I CB -0.434 37.577 38.000 0.018 0.000 1.351 101 I HN -0.427 7.799 8.210 0.027 0.000 0.592 102 P HA 0.162 4.589 4.420 0.013 0.000 0.268 102 P C -1.981 175.327 177.300 0.013 0.000 1.208 102 P CA -1.785 61.322 63.100 0.012 0.000 0.777 102 P CB -0.586 31.119 31.700 0.009 0.000 0.875 103 P HA -0.074 4.356 4.420 0.016 0.000 0.248 103 P C -1.616 175.690 177.300 0.011 0.000 1.550 103 P CA 0.216 63.324 63.100 0.013 0.000 1.252 103 P CB -1.151 30.556 31.700 0.012 0.000 1.869 104 N N 3.628 122.335 118.700 0.012 0.000 2.620 104 N HA 0.167 4.912 4.740 0.009 0.000 0.307 104 N C -0.695 174.822 175.510 0.011 0.000 1.316 104 N CA -1.072 51.984 53.050 0.010 0.000 0.931 104 N CB 1.988 40.481 38.487 0.010 0.000 1.116 104 N HN 0.040 8.407 8.380 0.013 0.021 0.573 105 D N -5.759 114.648 120.400 0.011 0.000 2.583 105 D HA -0.054 4.598 4.640 0.013 -0.004 0.282 105 D C -1.066 175.241 176.300 0.012 0.000 1.485 105 D CA 0.053 54.060 54.000 0.012 0.000 0.834 105 D CB 0.916 41.722 40.800 0.010 0.000 1.258 105 D HN 0.139 8.433 8.370 0.010 0.082 0.470 106 D N 2.493 122.901 120.400 0.012 0.000 2.563 106 D HA 0.232 4.879 4.640 0.012 0.000 0.222 106 D C 0.673 176.984 176.300 0.019 0.000 1.145 106 D CA -1.517 52.491 54.000 0.013 0.000 1.001 106 D CB -1.288 39.518 40.800 0.011 0.000 1.049 106 D HN -0.244 8.213 8.370 0.012 -0.079 0.515 107 R N 1.469 121.982 120.500 0.021 0.000 2.134 107 R HA -0.499 3.857 4.340 0.027 0.000 0.248 107 R C 1.381 177.703 176.300 0.038 0.000 1.143 107 R CA 4.287 60.403 56.100 0.028 0.000 0.957 107 R CB -0.564 29.752 30.300 0.027 0.000 0.867 107 R HN -0.283 7.960 8.270 0.018 0.039 0.441 108 C N -2.387 116.934 119.300 0.034 0.000 2.413 108 C HA -0.228 4.267 4.460 0.058 0.000 0.276 108 C C 2.011 177.026 174.990 0.043 0.000 1.248 108 C CA 4.008 63.052 59.018 0.042 0.000 1.742 108 C CB -0.544 27.212 27.740 0.027 0.000 2.017 108 C HN 0.237 8.484 8.230 0.026 -0.001 0.481 109 M N 0.291 119.907 119.600 0.028 0.000 2.193 109 M HA -0.209 4.282 4.480 0.018 0.000 0.265 109 M C 2.064 178.380 176.300 0.028 0.000 1.071 109 M CA 1.769 57.081 55.300 0.021 0.000 1.140 109 M CB -0.804 31.802 32.600 0.010 0.000 1.369 109 M HN -0.158 8.055 8.290 0.023 0.090 0.423 110 E N 0.599 120.817 120.200 0.029 0.000 2.072 110 E HA -0.286 4.079 4.350 0.025 0.000 0.191 110 E C 2.674 179.301 176.600 0.044 0.000 0.985 110 E CA 3.224 59.641 56.400 0.029 0.000 0.801 110 E CB 0.173 29.886 29.700 0.022 0.000 0.750 110 E HN 0.838 9.079 8.360 0.026 0.136 0.452 111 V N -0.929 119.020 119.914 0.059 0.000 2.667 111 V HA -0.295 3.868 4.120 0.072 0.000 0.252 111 V C 1.931 178.111 176.094 0.143 0.000 1.065 111 V CA 3.631 65.987 62.300 0.092 0.000 1.083 111 V CB -0.652 31.234 31.823 0.104 0.000 0.692 111 V HN 0.684 8.776 8.190 0.053 0.130 0.468 112 L N 0.149 121.442 121.223 0.117 0.000 2.049 112 L HA -0.347 4.113 4.340 0.200 0.000 0.203 112 L C 1.921 178.843 176.870 0.086 0.000 1.074 112 L CA 3.454 58.367 54.840 0.121 0.000 0.749 112 L CB -0.315 41.778 42.059 0.057 0.000 0.907 112 L HN -0.548 7.596 8.230 0.084 0.136 0.439 113 S N -0.262 115.468 115.700 0.049 0.000 2.383 113 S HA -0.329 4.147 4.470 0.010 0.000 0.229 113 S C 2.422 177.061 174.600 0.066 0.000 1.030 113 S CA 3.748 61.968 58.200 0.034 0.000 1.002 113 S CB -0.604 62.608 63.200 0.020 0.000 0.829 113 S HN -0.259 8.077 8.310 0.042 0.000 0.467 114 I N 0.665 121.283 120.570 0.081 0.000 2.202 114 I HA -0.476 3.749 4.170 0.092 0.000 0.242 114 I C 1.153 177.370 176.117 0.167 0.000 1.091 114 I CA 3.952 65.312 61.300 0.100 0.000 1.368 114 I CB -0.422 37.614 38.000 0.060 0.000 1.058 114 I HN -0.595 7.650 8.210 0.073 0.009 0.410 115 A N 0.414 123.353 122.820 0.198 0.000 1.917 115 A HA -0.460 4.054 4.320 0.323 0.000 0.219 115 A C 2.114 179.816 177.584 0.195 0.000 1.182 115 A CA 3.307 55.495 52.037 0.251 0.000 0.633 115 A CB -0.868 18.294 19.000 0.269 0.000 0.819 115 A HN -0.555 7.707 8.150 0.186 0.000 0.448 116 M N -3.829 115.889 119.600 0.197 0.000 2.159 116 M HA -0.345 4.271 4.480 0.227 0.000 0.263 116 M C 2.049 178.403 176.300 0.090 0.000 1.063 116 M CA 4.050 59.441 55.300 0.151 0.000 1.110 116 M CB -0.039 32.592 32.600 0.051 0.000 1.374 116 M HN -0.501 7.894 8.290 0.177 0.002 0.411 117 C N -0.465 118.895 119.300 0.100 0.000 2.543 117 C HA -0.222 4.264 4.460 0.043 0.000 0.281 117 C C 1.636 176.688 174.990 0.103 0.000 1.276 117 C CA 4.072 63.139 59.018 0.082 0.000 1.700 117 C CB -0.038 27.755 27.740 0.087 0.000 2.093 117 C HN -0.914 7.269 8.230 0.115 0.116 0.488 118 F N 2.078 122.035 119.950 0.010 0.000 2.085 118 F HA -0.505 4.018 4.527 -0.007 0.000 0.299 118 F C 1.475 177.258 175.800 -0.029 0.000 1.096 118 F CA 3.661 61.660 58.000 -0.002 0.000 1.227 118 F CB -0.162 38.849 39.000 0.017 0.000 0.983 118 F HN 0.640 9.004 8.300 0.289 0.109 0.482 119 K N -1.922 118.408 120.400 -0.116 0.000 1.991 119 K HA -0.399 3.651 4.320 -0.450 0.000 0.207 119 K C 1.717 178.217 176.600 -0.167 0.000 1.045 119 K CA 3.113 59.257 56.287 -0.238 0.000 0.937 119 K CB -0.091 32.340 32.500 -0.114 0.000 0.720 119 K HN -0.551 7.754 8.250 0.097 0.003 0.438 120 K N -0.461 119.903 120.400 -0.060 0.000 2.032 120 K HA -0.497 3.832 4.320 0.015 0.000 0.218 120 K C 2.151 178.714 176.600 -0.061 0.000 1.054 120 K CA 3.905 60.175 56.287 -0.027 0.000 0.941 120 K CB -0.261 32.229 32.500 -0.016 0.000 0.720 120 K HN -0.573 7.664 8.250 -0.022 0.000 0.449 121 E N -1.686 118.460 120.200 -0.091 0.000 2.033 121 E HA -0.322 3.983 4.350 -0.074 0.000 0.199 121 E C 2.390 178.885 176.600 -0.176 0.000 1.011 121 E CA 3.065 59.401 56.400 -0.107 0.000 0.815 121 E CB -0.235 29.413 29.700 -0.087 0.000 0.755 121 E HN -0.432 7.884 8.360 -0.074 0.000 0.451 122 I N -0.938 119.440 120.570 -0.319 0.000 2.236 122 I HA -0.565 3.315 4.170 -0.485 0.000 0.249 122 I C 1.973 177.901 176.117 -0.315 0.000 1.102 122 I CA 3.995 65.016 61.300 -0.464 0.000 1.365 122 I CB -0.272 37.304 38.000 -0.707 0.000 1.051 122 I HN -0.728 7.255 8.210 -0.379 0.000 0.420 123 H N -1.081 117.814 119.070 -0.292 0.000 2.387 123 H HA -0.213 4.218 4.556 -0.208 0.000 0.299 123 H C 0.695 175.935 175.328 -0.146 0.000 1.090 123 H CA 2.429 58.357 56.048 -0.198 0.000 1.332 123 H CB 0.067 29.744 29.762 -0.142 0.000 1.386 123 H HN -0.029 8.071 8.280 -0.111 0.113 0.516 124 N N -3.200 115.498 118.700 -0.005 0.000 2.373 124 N HA -0.078 4.631 4.740 -0.052 0.000 0.181 124 N C 1.143 176.630 175.510 -0.038 0.000 1.082 124 N CA 0.444 53.465 53.050 -0.050 0.000 0.885 124 N CB 0.937 39.378 38.487 -0.076 0.000 0.977 124 N HN -0.367 7.878 8.380 -0.033 0.115 0.462 125 L N -0.311 120.866 121.223 -0.076 0.000 1.937 125 L HA -0.280 4.043 4.340 -0.029 0.000 0.213 125 L C 0.817 177.692 176.870 0.008 0.000 1.077 125 L CA 3.201 58.004 54.840 -0.061 0.000 0.758 125 L CB 0.437 42.397 42.059 -0.165 0.000 0.888 125 L HN 0.071 8.061 8.230 -0.116 0.170 0.433 126 K N -5.721 114.684 120.400 0.008 0.000 2.954 126 K HA -0.063 4.321 4.320 0.106 0.000 0.181 126 K C -0.251 176.472 176.600 0.206 0.000 2.022 126 K CA 0.510 56.887 56.287 0.150 0.000 1.440 126 K CB 1.654 34.325 32.500 0.286 0.000 2.298 126 K HN -0.310 7.857 8.250 -0.138 0.000 0.597 127 W N -1.602 119.691 121.300 -0.012 0.000 3.630 127 W HA 0.227 4.872 4.660 -0.024 0.000 0.433 127 W C -3.125 173.358 176.519 -0.061 0.000 1.279 127 W CA -1.880 55.448 57.345 -0.029 0.000 0.929 127 W CB 0.607 30.052 29.460 -0.025 0.000 2.266 127 W HN -0.719 7.404 8.180 -0.096 0.000 0.658 128 A N 0.102 122.962 122.820 0.066 0.000 2.521 128 A HA 0.036 3.944 4.320 -0.688 0.000 0.298 128 A C -2.531 175.065 177.584 0.020 0.000 1.044 128 A CA -0.608 51.267 52.037 -0.270 0.000 0.911 128 A CB 0.442 19.279 19.000 -0.270 0.000 1.376 128 A HN -0.038 8.456 8.150 0.574 0.000 0.392 129 P HA 0.027 4.611 4.420 0.274 0.000 0.296 129 P C -1.431 175.861 177.300 -0.013 0.000 1.295 129 P CA -0.933 62.250 63.100 0.138 0.000 0.754 129 P CB 1.022 32.809 31.700 0.144 0.000 1.311 130 N N -1.501 117.158 118.700 -0.069 0.000 2.509 130 N HA 0.192 4.882 4.740 -0.084 0.000 0.287 130 N C 1.594 177.005 175.510 -0.164 0.000 1.121 130 N CA -0.620 52.352 53.050 -0.130 0.000 0.977 130 N CB 2.142 40.517 38.487 -0.186 0.000 1.167 130 N HN 0.071 8.404 8.380 -0.079 0.000 0.476 131 M N 1.494 121.017 119.600 -0.128 0.000 2.419 131 M HA -0.444 3.990 4.480 -0.077 0.000 0.260 131 M C 0.984 177.165 176.300 -0.198 0.000 1.073 131 M CA 3.337 58.563 55.300 -0.123 0.000 1.056 131 M CB -0.256 32.288 32.600 -0.094 0.000 1.394 131 M HN 0.633 8.860 8.290 -0.104 0.000 0.444 132 E N 0.111 120.166 120.200 -0.241 0.000 2.001 132 E HA -0.279 3.942 4.350 -0.214 0.000 0.193 132 E C 1.864 178.412 176.600 -0.087 0.000 0.994 132 E CA 3.139 59.411 56.400 -0.213 0.000 0.815 132 E CB -0.512 28.980 29.700 -0.346 0.000 0.770 132 E HN 0.166 8.304 8.360 -0.254 0.070 0.453 133 V N -0.331 119.411 119.914 -0.287 0.000 2.278 133 V HA -0.539 3.596 4.120 0.025 0.000 0.251 133 V C 2.219 178.378 176.094 0.109 0.000 1.062 133 V CA 3.625 65.885 62.300 -0.066 0.000 1.038 133 V CB -0.171 31.587 31.823 -0.108 0.000 0.646 133 V HN -0.659 7.175 8.190 -0.594 0.000 0.447 134 V N -1.910 118.045 119.914 0.069 0.000 2.317 134 V HA -0.491 3.862 4.120 0.389 0.000 0.251 134 V C 1.604 177.725 176.094 0.045 0.000 1.065 134 V CA 4.675 67.081 62.300 0.177 0.000 1.049 134 V CB -0.802 31.106 31.823 0.143 0.000 0.651 134 V HN -0.669 7.514 8.190 -0.015 -0.001 0.450 135 V N -0.529 119.316 119.914 -0.116 0.000 2.223 135 V HA -0.435 3.421 4.120 -0.440 0.000 0.244 135 V C 1.894 177.978 176.094 -0.017 0.000 1.045 135 V CA 4.332 66.479 62.300 -0.255 0.000 1.000 135 V CB -0.668 30.892 31.823 -0.437 0.000 0.635 135 V HN -0.454 7.562 8.190 -0.133 0.094 0.445 136 G N -2.729 106.171 108.800 0.167 0.000 2.549 136 G HA2 -0.421 3.554 3.960 0.024 0.000 0.222 136 G HA3 -0.421 3.687 3.960 0.247 0.000 0.222 136 G C 1.478 176.437 174.900 0.098 0.000 1.100 136 G CA 2.267 47.451 45.100 0.140 0.000 0.739 136 G HN -0.287 8.172 8.290 0.281 0.000 0.577 137 E N 2.143 122.388 120.200 0.075 0.000 2.014 137 E HA -0.224 4.134 4.350 0.014 0.000 0.190 137 E C 2.014 178.559 176.600 -0.092 0.000 0.980 137 E CA 2.577 58.961 56.400 -0.026 0.000 0.807 137 E CB -0.128 29.498 29.700 -0.122 0.000 0.770 137 E HN -0.450 7.836 8.360 0.089 0.128 0.451 138 V N -1.003 118.859 119.914 -0.087 0.000 2.380 138 V HA -0.405 3.651 4.120 -0.107 0.000 0.251 138 V C 1.914 177.995 176.094 -0.021 0.000 1.063 138 V CA 3.744 66.013 62.300 -0.050 0.000 1.055 138 V CB -1.046 30.814 31.823 0.061 0.000 0.657 138 V HN -0.542 7.610 8.190 -0.063 0.000 0.455 139 L N -0.718 120.497 121.223 -0.013 0.000 1.973 139 L HA -0.304 4.043 4.340 0.013 0.000 0.208 139 L C 2.545 179.420 176.870 0.008 0.000 1.073 139 L CA 2.304 57.145 54.840 0.001 0.000 0.746 139 L CB -0.571 41.484 42.059 -0.007 0.000 0.891 139 L HN -0.009 8.197 8.230 -0.024 0.009 0.433 140 A N -2.614 120.211 122.820 0.009 0.000 2.042 140 A HA -0.435 3.922 4.320 0.061 0.000 0.222 140 A C 2.267 179.894 177.584 0.071 0.000 1.167 140 A CA 2.799 54.866 52.037 0.051 0.000 0.649 140 A CB -1.124 17.916 19.000 0.067 0.000 0.809 140 A HN -0.278 7.759 8.150 -0.000 0.113 0.457 141 E N -1.611 118.599 120.200 0.015 0.000 2.021 141 E HA -0.245 4.115 4.350 0.017 0.000 0.200 141 E C 1.099 177.721 176.600 0.037 0.000 1.015 141 E CA 2.499 58.890 56.400 -0.014 0.000 0.824 141 E CB 0.010 29.636 29.700 -0.122 0.000 0.762 141 E HN -0.256 7.958 8.360 -0.014 0.138 0.454 142 V N 0.000 119.932 119.914 0.030 0.000 2.409 142 V HA 0.000 4.144 4.120 0.041 0.000 0.244 142 V CA 0.000 62.328 62.300 0.047 0.000 1.235 142 V CB 0.000 31.846 31.823 0.038 0.000 1.184 142 V HN 0.000 8.199 8.190 0.015 0.000 0.556