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 3lmv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKXXX XXXXKELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.367 55.300 0.111 0.000 0.988 1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 2 R N 1.158 121.681 120.500 0.039 0.000 2.670 2 R HA 0.967 5.216 4.340 -0.153 0.000 0.289 2 R C -1.360 174.871 176.300 -0.114 0.000 0.965 2 R CA -1.037 54.960 56.100 -0.172 0.000 0.899 2 R CB 2.670 32.806 30.300 -0.272 0.000 1.173 2 R HN 1.087 9.357 8.270 0.000 0.000 0.456 3 V N 3.131 122.926 119.914 -0.198 0.000 2.760 3 V HA 0.437 4.465 4.120 -0.153 0.000 0.309 3 V C -1.240 174.838 176.094 -0.027 0.000 1.077 3 V CA -0.682 61.593 62.300 -0.040 0.000 0.910 3 V CB 2.354 34.191 31.823 0.024 0.000 1.008 3 V HN 0.475 8.665 8.190 0.000 0.000 0.424 4 V N 7.961 127.965 119.914 0.150 0.000 2.370 4 V HA 0.535 4.563 4.120 -0.153 0.000 0.283 4 V C -0.081 176.164 176.094 0.251 0.000 1.023 4 V CA -0.330 62.101 62.300 0.219 0.000 0.857 4 V CB 1.482 33.438 31.823 0.223 0.000 0.985 4 V HN 0.697 8.887 8.190 0.000 0.000 0.443 5 I N 5.272 125.935 120.570 0.155 0.000 2.354 5 I HA 0.465 4.543 4.170 -0.153 0.000 0.292 5 I C -0.148 176.033 176.117 0.107 0.000 0.989 5 I CA -0.292 61.074 61.300 0.111 0.000 1.188 5 I CB 1.533 39.565 38.000 0.054 0.000 1.342 5 I HN 0.569 8.779 8.210 0.000 0.000 0.457 6 Q N 5.782 125.649 119.800 0.112 0.000 2.337 6 Q HA 0.470 4.719 4.340 -0.153 0.000 0.270 6 Q C -0.668 175.347 176.000 0.026 0.000 1.043 6 Q CA -0.941 54.913 55.803 0.084 0.000 0.794 6 Q CB 3.025 31.855 28.738 0.154 0.000 1.281 6 Q HN 0.482 8.752 8.270 0.000 0.000 0.446 7 R N 1.719 122.195 120.500 -0.040 0.000 2.442 7 R HA 0.354 4.603 4.340 -0.153 0.000 0.291 7 R C -0.512 175.791 176.300 0.005 0.000 1.069 7 R CA -0.091 55.951 56.100 -0.097 0.000 1.022 7 R CB 0.518 30.634 30.300 -0.307 0.000 0.976 7 R HN 0.527 8.797 8.270 0.000 0.000 0.443 8 V N 0.016 119.977 119.914 0.078 0.000 3.007 8 V HA 0.612 4.640 4.120 -0.153 0.000 0.311 8 V C 0.282 176.409 176.094 0.055 0.000 1.120 8 V CA -0.328 62.007 62.300 0.058 0.000 0.980 8 V CB 1.613 33.458 31.823 0.037 0.000 1.033 8 V HN 0.805 8.995 8.190 0.000 0.000 0.429 9 K N 1.456 121.866 120.400 0.017 0.000 2.314 9 K HA 0.736 4.964 4.320 -0.153 0.000 0.198 9 K C 0.869 177.437 176.600 -0.053 0.000 1.045 9 K CA 0.945 57.218 56.287 -0.024 0.000 0.988 9 K CB -0.169 32.326 32.500 -0.008 0.000 0.783 9 K HN 2.205 10.455 8.250 0.000 0.000 0.484 10 G N -2.203 106.580 108.800 -0.029 0.000 2.547 10 G HA2 0.630 4.499 3.960 -0.153 0.000 0.291 10 G HA3 0.630 4.499 3.960 -0.153 0.000 0.291 10 G C -1.776 173.113 174.900 -0.017 0.000 1.471 10 G CA 0.049 45.129 45.100 -0.033 0.000 0.798 10 G HN 0.975 9.265 8.290 0.000 0.000 0.504 11 A N -0.053 122.754 122.820 -0.022 0.000 2.520 11 A HA 0.815 5.044 4.320 -0.153 0.000 0.298 11 A C -1.153 176.420 177.584 -0.019 0.000 1.051 11 A CA -0.533 51.494 52.037 -0.017 0.000 0.690 11 A CB 1.239 20.222 19.000 -0.028 0.000 1.281 11 A HN 0.878 9.028 8.150 0.000 0.000 0.402 12 I N 2.646 123.209 120.570 -0.011 0.000 2.439 12 I HA 0.329 4.408 4.170 -0.153 0.000 0.283 12 I C -0.790 175.322 176.117 -0.009 0.000 1.023 12 I CA -0.362 60.933 61.300 -0.009 0.000 1.100 12 I CB 1.640 39.638 38.000 -0.003 0.000 1.238 12 I HN 0.614 8.824 8.210 0.000 0.000 0.445 13 L N 6.350 127.565 121.223 -0.013 0.000 2.275 13 L HA 0.520 4.768 4.340 -0.153 0.000 0.288 13 L C -0.266 176.602 176.870 -0.004 0.000 1.046 13 L CA 0.212 55.042 54.840 -0.016 0.000 0.805 13 L CB 1.078 43.123 42.059 -0.024 0.000 1.193 13 L HN 0.615 8.845 8.230 0.000 0.000 0.426 14 S N 3.719 119.418 115.700 -0.002 0.000 2.600 14 S HA 0.788 5.166 4.470 -0.153 0.000 0.300 14 S C -0.682 173.936 174.600 0.031 0.000 1.087 14 S CA -0.746 57.467 58.200 0.021 0.000 0.965 14 S CB 2.075 65.297 63.200 0.036 0.000 1.089 14 S HN 0.531 8.841 8.310 0.000 0.000 0.496 15 V N -0.762 119.187 119.914 0.058 0.000 3.074 15 V HA 0.672 4.701 4.120 -0.153 0.000 0.314 15 V C -0.515 175.650 176.094 0.118 0.000 1.117 15 V CA -1.508 60.851 62.300 0.097 0.000 1.014 15 V CB 1.258 33.126 31.823 0.076 0.000 1.057 15 V HN 0.816 9.006 8.190 0.000 0.000 0.438 16 R N 1.043 121.635 120.500 0.154 0.000 2.543 16 R HA 0.596 4.845 4.340 -0.153 0.000 0.277 16 R C 0.319 176.655 176.300 0.061 0.000 1.074 16 R CA 0.419 56.575 56.100 0.094 0.000 1.076 16 R CB 0.640 30.979 30.300 0.065 0.000 0.993 16 R HN 1.020 9.290 8.270 0.000 0.000 0.459 26 E N -0.075 120.132 120.200 0.011 0.000 2.285 26 E HA 0.552 4.810 4.350 -0.153 0.000 0.194 26 E C 1.581 178.202 176.600 0.034 0.000 0.997 26 E CA 0.839 57.250 56.400 0.019 0.000 0.845 26 E CB -1.045 28.664 29.700 0.016 0.000 0.782 26 E HN 1.832 10.192 8.360 0.000 0.000 0.491 27 L N 2.280 123.532 121.223 0.049 0.000 2.806 27 L HA 0.334 4.583 4.340 -0.153 0.000 0.282 27 L C 0.542 177.441 176.870 0.047 0.000 1.166 27 L CA 1.365 56.245 54.840 0.067 0.000 0.969 27 L CB -1.250 40.861 42.059 0.086 0.000 1.304 27 L HN 0.650 8.880 8.230 0.000 0.000 0.474 28 E N 4.131 124.359 120.200 0.046 0.000 2.199 28 E HA 0.663 4.921 4.350 -0.153 0.000 0.269 28 E C -0.818 175.801 176.600 0.031 0.000 0.899 28 E CA -0.881 55.540 56.400 0.034 0.000 0.772 28 E CB 1.602 31.321 29.700 0.031 0.000 1.155 28 E HN 0.711 9.071 8.360 0.000 0.000 0.408 29 I N 5.280 125.864 120.570 0.023 0.000 2.529 29 I HA 0.098 4.176 4.170 -0.153 0.000 0.284 29 I C 1.071 177.198 176.117 0.017 0.000 1.082 29 I CA 0.060 61.371 61.300 0.017 0.000 1.406 29 I CB 0.679 38.686 38.000 0.012 0.000 1.405 29 I HN 0.677 8.887 8.210 0.000 0.000 0.548 30 I N 0.553 121.132 120.570 0.015 0.000 4.670 30 I HA 0.375 4.453 4.170 -0.153 0.000 0.339 30 I C 0.161 176.286 176.117 0.012 0.000 1.310 30 I CA 0.082 61.392 61.300 0.018 0.000 1.288 30 I CB 0.924 38.940 38.000 0.027 0.000 1.427 30 I HN 0.424 8.634 8.210 0.000 0.000 0.494 31 S N 0.832 116.535 115.700 0.005 0.000 2.537 31 S HA 0.550 4.928 4.470 -0.153 0.000 0.271 31 S C -1.498 173.095 174.600 -0.012 0.000 1.148 31 S CA -0.427 57.771 58.200 -0.003 0.000 0.868 31 S CB 2.369 65.567 63.200 -0.003 0.000 1.115 31 S HN 0.479 8.789 8.310 0.000 0.000 0.461 32 E N 2.353 122.542 120.200 -0.018 0.000 2.354 32 E HA 0.614 4.873 4.350 -0.153 0.000 0.283 32 E C -1.542 175.040 176.600 -0.030 0.000 0.938 32 E CA -0.685 55.702 56.400 -0.022 0.000 0.777 32 E CB 1.243 30.933 29.700 -0.016 0.000 1.222 32 E HN 0.684 9.044 8.360 0.000 0.000 0.423 33 I N 0.321 120.870 120.570 -0.034 0.000 2.934 33 I HA 0.627 4.706 4.170 -0.153 0.000 0.306 33 I C -0.229 175.860 176.117 -0.048 0.000 1.110 33 I CA -0.957 60.319 61.300 -0.041 0.000 1.019 33 I CB 1.917 39.891 38.000 -0.043 0.000 1.227 33 I HN 0.272 8.482 8.210 0.000 0.000 0.434 34 K N 2.701 123.062 120.400 -0.064 0.000 2.879 34 K HA 0.339 4.567 4.320 -0.153 0.000 0.287 34 K C -0.302 176.202 176.600 -0.160 0.000 0.988 34 K CA -0.576 55.654 56.287 -0.095 0.000 1.528 34 K CB -0.337 32.107 32.500 -0.093 0.000 2.046 34 K HN 0.686 8.936 8.250 0.000 0.000 0.785 35 N N 0.114 118.625 118.700 -0.315 0.000 2.356 35 N HA 0.275 4.923 4.740 -0.153 0.000 0.252 35 N C 0.390 175.598 175.510 -0.504 0.000 1.241 35 N CA 1.093 53.795 53.050 -0.581 0.000 0.861 35 N CB 0.354 38.026 38.487 -1.359 0.000 1.075 35 N HN 0.653 9.033 8.380 0.000 0.000 0.461 36 G N -0.044 108.695 108.800 -0.102 0.000 2.350 36 G HA2 0.189 4.057 3.960 -0.153 0.000 0.276 36 G HA3 0.189 4.057 3.960 -0.153 0.000 0.276 36 G C -1.874 173.225 174.900 0.333 0.000 1.313 36 G CA -0.980 44.247 45.100 0.212 0.000 0.903 36 G HN 0.390 8.680 8.290 0.000 0.000 0.490 37 L N 0.584 121.955 121.223 0.247 0.000 2.329 37 L HA 0.701 4.949 4.340 -0.153 0.000 0.279 37 L C -0.122 176.750 176.870 0.003 0.000 1.014 37 L CA -0.848 54.072 54.840 0.134 0.000 0.814 37 L CB 2.037 44.181 42.059 0.141 0.000 1.257 37 L HN 0.602 8.832 8.230 0.000 0.000 0.424 38 I N 2.148 122.690 120.570 -0.045 0.000 2.336 38 I HA 0.350 4.429 4.170 -0.153 0.000 0.292 38 I C -0.889 175.071 176.117 -0.261 0.000 0.991 38 I CA -0.122 61.057 61.300 -0.202 0.000 1.227 38 I CB 0.817 38.671 38.000 -0.243 0.000 1.366 38 I HN 0.634 8.844 8.210 0.000 0.000 0.466 39 C N 7.523 126.618 119.300 -0.340 0.000 2.293 39 C HA 0.449 4.817 4.460 -0.153 0.000 0.323 39 C C -0.389 174.429 174.990 -0.288 0.000 1.240 39 C CA -0.734 58.166 59.018 -0.196 0.000 1.497 39 C CB -0.296 27.399 27.740 -0.074 0.000 2.171 39 C HN 0.546 8.776 8.230 0.000 0.000 0.465 40 F N 3.421 123.387 119.950 0.027 0.000 2.421 40 F HA 0.455 4.984 4.527 0.004 0.000 0.358 40 F C 0.358 176.185 175.800 0.045 0.000 1.115 40 F CA -0.295 57.718 58.000 0.020 0.000 1.160 40 F CB 0.457 39.447 39.000 -0.015 0.000 1.123 40 F HN 0.406 8.706 8.300 0.000 0.000 0.508 41 L N 3.652 125.000 121.223 0.209 0.000 2.298 41 L HA 0.700 4.949 4.340 -0.153 0.000 0.284 41 L C -0.013 176.991 176.870 0.224 0.000 1.013 41 L CA -0.419 54.553 54.840 0.220 0.000 0.824 41 L CB 1.079 43.318 42.059 0.300 0.000 1.221 41 L HN 0.730 8.960 8.230 0.000 0.000 0.418 42 G N 6.266 115.171 108.800 0.175 0.000 2.370 42 G HA2 0.524 4.392 3.960 -0.153 0.000 0.317 42 G HA3 0.524 4.392 3.960 -0.153 0.000 0.317 42 G C -0.627 174.622 174.900 0.582 0.000 1.162 42 G CA -0.499 44.759 45.100 0.264 0.000 0.922 42 G HN 0.556 8.846 8.290 0.000 0.000 0.454 43 I N 2.824 123.759 120.570 0.608 0.000 2.331 43 I HA 0.203 4.281 4.170 -0.153 0.000 0.292 43 I C 0.377 176.596 176.117 0.170 0.000 0.998 43 I CA -0.857 60.668 61.300 0.376 0.000 1.267 43 I CB 1.267 39.381 38.000 0.190 0.000 1.386 43 I HN 0.454 8.664 8.210 0.000 0.000 0.476 44 H N 6.092 125.097 119.070 -0.109 0.000 2.505 44 H HA 0.211 4.673 4.556 -0.156 0.000 0.355 44 H C 0.900 176.055 175.328 -0.287 0.000 1.179 44 H CA 0.324 56.080 56.048 -0.487 0.000 1.343 44 H CB 1.587 31.284 29.762 -0.108 0.000 1.501 44 H HN 0.709 8.989 8.280 0.000 0.000 0.569 45 K N 2.873 122.934 120.400 -0.564 0.000 2.074 45 K HA -0.165 4.063 4.320 -0.153 0.000 0.209 45 K C 1.068 177.697 176.600 0.048 0.000 1.048 45 K CA 1.990 58.134 56.287 -0.237 0.000 0.926 45 K CB -0.372 31.930 32.500 -0.329 0.000 0.713 45 K HN 0.664 8.914 8.250 0.000 0.000 0.444 46 N N 1.087 120.018 118.700 0.386 0.000 2.321 46 N HA 0.102 4.750 4.740 -0.153 0.000 0.242 46 N C -1.115 174.484 175.510 0.149 0.000 1.141 46 N CA -0.307 52.852 53.050 0.182 0.000 0.864 46 N CB 0.459 38.990 38.487 0.075 0.000 1.100 46 N HN 0.408 8.788 8.380 0.000 0.000 0.510 47 D N 0.844 121.316 120.400 0.120 0.000 2.350 47 D HA 0.081 4.630 4.640 -0.153 0.000 0.249 47 D C 0.872 177.271 176.300 0.166 0.000 1.119 47 D CA 0.327 54.375 54.000 0.080 0.000 0.886 47 D CB 1.220 41.937 40.800 -0.138 0.000 1.195 47 D HN 0.215 8.585 8.370 0.000 0.000 0.437 48 T N -1.074 113.644 114.554 0.274 0.000 2.936 48 T HA 0.128 4.386 4.350 -0.153 0.000 0.282 48 T C 1.263 176.300 174.700 0.562 0.000 1.003 48 T CA -0.936 61.395 62.100 0.385 0.000 1.005 48 T CB 1.058 70.073 68.868 0.245 0.000 1.097 48 T HN 0.550 8.790 8.240 0.000 0.000 0.532 49 W N 0.747 122.200 121.300 0.255 0.000 2.350 49 W HA -0.170 4.400 4.660 -0.150 0.000 0.289 49 W C 1.833 178.411 176.519 0.099 0.000 1.215 49 W CA 1.436 58.842 57.345 0.101 0.000 1.236 49 W CB -0.084 29.361 29.460 -0.026 0.000 1.130 49 W HN 0.791 8.971 8.180 0.000 0.000 0.541 50 E N 0.253 120.529 120.200 0.128 0.000 2.160 50 E HA -0.226 4.032 4.350 -0.153 0.000 0.195 50 E C 1.417 178.008 176.600 -0.014 0.000 0.991 50 E CA 1.703 58.108 56.400 0.008 0.000 0.810 50 E CB -0.628 29.110 29.700 0.063 0.000 0.742 50 E HN 0.405 8.765 8.360 0.000 0.000 0.466 51 D N -0.138 120.297 120.400 0.058 0.000 2.117 51 D HA -0.080 4.468 4.640 -0.153 0.000 0.197 51 D C 2.081 178.397 176.300 0.027 0.000 0.987 51 D CA 1.465 55.489 54.000 0.040 0.000 0.829 51 D CB -0.321 40.522 40.800 0.072 0.000 0.961 51 D HN 0.373 8.743 8.370 0.000 0.000 0.460 52 A N 1.086 123.901 122.820 -0.008 0.000 1.898 52 A HA -0.117 4.111 4.320 -0.153 0.000 0.216 52 A C 2.149 179.453 177.584 -0.467 0.000 1.181 52 A CA 0.681 52.601 52.037 -0.195 0.000 0.620 52 A CB -0.495 18.267 19.000 -0.398 0.000 0.819 52 A HN 0.123 8.273 8.150 0.000 0.000 0.442 53 L N -1.528 119.321 121.223 -0.623 0.000 2.042 53 L HA -0.191 4.057 4.340 -0.153 0.000 0.210 53 L C 2.344 179.048 176.870 -0.277 0.000 1.076 53 L CA 2.055 56.582 54.840 -0.522 0.000 0.749 53 L CB -1.683 40.124 42.059 -0.421 0.000 0.893 53 L HN 0.631 8.861 8.230 0.000 0.000 0.432 54 Y N 0.099 120.250 120.300 -0.248 0.000 2.114 54 Y HA -0.268 4.187 4.550 -0.158 0.000 0.284 54 Y C 2.587 178.396 175.900 -0.152 0.000 1.143 54 Y CA 1.522 59.523 58.100 -0.165 0.000 1.135 54 Y CB 0.009 38.395 38.460 -0.123 0.000 0.980 54 Y HN 0.032 8.312 8.280 0.000 0.000 0.499 55 I N 0.393 120.960 120.570 -0.005 0.000 2.091 55 I HA -0.357 3.721 4.170 -0.153 0.000 0.239 55 I C 2.460 178.497 176.117 -0.134 0.000 1.061 55 I CA 1.862 63.143 61.300 -0.030 0.000 1.317 55 I CB -1.416 36.609 38.000 0.042 0.000 1.031 55 I HN 0.336 8.546 8.210 0.000 0.000 0.401 56 I N 0.697 121.070 120.570 -0.329 0.000 2.163 56 I HA -0.359 3.719 4.170 -0.153 0.000 0.243 56 I C 3.210 179.143 176.117 -0.307 0.000 1.085 56 I CA 2.064 62.995 61.300 -0.615 0.000 1.347 56 I CB -0.736 36.673 38.000 -0.984 0.000 1.044 56 I HN 0.251 8.461 8.210 0.000 0.000 0.408 57 R N 0.968 121.285 120.500 -0.305 0.000 2.083 57 R HA -0.182 4.066 4.340 -0.153 0.000 0.237 57 R C 2.142 178.315 176.300 -0.211 0.000 1.137 57 R CA 1.681 57.631 56.100 -0.250 0.000 0.951 57 R CB -1.241 28.881 30.300 -0.297 0.000 0.851 57 R HN 0.242 8.512 8.270 0.000 0.000 0.434 58 K N -0.037 120.196 120.400 -0.279 0.000 2.148 58 K HA -0.009 4.219 4.320 -0.153 0.000 0.204 58 K C 2.312 178.880 176.600 -0.052 0.000 1.050 58 K CA 1.266 57.427 56.287 -0.209 0.000 0.942 58 K CB -0.873 31.457 32.500 -0.282 0.000 0.724 58 K HN 0.528 8.778 8.250 0.000 0.000 0.446 59 C N 0.774 120.094 119.300 0.033 0.000 2.446 59 C HA -0.009 4.359 4.460 -0.153 0.000 0.277 59 C C 2.681 177.755 174.990 0.141 0.000 1.275 59 C CA 0.424 59.527 59.018 0.143 0.000 1.727 59 C CB -0.837 27.097 27.740 0.323 0.000 2.010 59 C HN 0.361 8.591 8.230 0.000 0.000 0.486 60 L N 0.850 122.146 121.223 0.121 0.000 2.395 60 L HA -0.008 4.240 4.340 -0.153 0.000 0.218 60 L C 1.811 178.669 176.870 -0.020 0.000 1.130 60 L CA 1.061 55.926 54.840 0.041 0.000 0.826 60 L CB -0.416 41.649 42.059 0.010 0.000 0.941 60 L HN 0.498 8.728 8.230 0.000 0.000 0.451 61 N N -0.942 117.750 118.700 -0.012 0.000 2.239 61 N HA 0.187 4.835 4.740 -0.153 0.000 0.208 61 N C 0.462 175.982 175.510 0.017 0.000 1.200 61 N CA -0.090 52.948 53.050 -0.020 0.000 0.895 61 N CB 0.932 39.384 38.487 -0.058 0.000 1.085 61 N HN 0.152 8.532 8.380 0.000 0.000 0.500 62 L N 2.387 123.626 121.223 0.027 0.000 2.559 62 L HA 0.017 4.265 4.340 -0.153 0.000 0.274 62 L C 0.449 177.395 176.870 0.126 0.000 1.205 62 L CA 0.373 55.242 54.840 0.048 0.000 0.907 62 L CB 0.276 42.350 42.059 0.025 0.000 1.153 62 L HN -0.167 8.063 8.230 0.000 0.000 0.490 63 R N 5.375 125.961 120.500 0.144 0.000 2.419 63 R HA 0.211 4.460 4.340 -0.153 0.000 0.305 63 R C 0.389 176.887 176.300 0.330 0.000 1.242 63 R CA -0.072 56.164 56.100 0.226 0.000 1.105 63 R CB 0.278 30.691 30.300 0.189 0.000 1.116 63 R HN 0.634 8.904 8.270 0.000 0.000 0.523 64 L N 0.936 122.322 121.223 0.271 0.000 2.766 64 L HA 0.293 4.542 4.340 -0.153 0.000 0.242 64 L C 0.144 176.875 176.870 -0.231 0.000 1.136 64 L CA -0.170 54.742 54.840 0.120 0.000 0.933 64 L CB 0.281 42.189 42.059 -0.253 0.000 1.241 64 L HN 0.453 8.683 8.230 0.000 0.000 0.522 65 W N 0.907 122.230 121.300 0.040 0.000 2.627 65 W HA 0.337 4.913 4.660 -0.139 0.000 0.339 65 W C -0.142 176.293 176.519 -0.139 0.000 1.058 65 W CA -0.758 56.554 57.345 -0.055 0.000 1.223 65 W CB 1.406 30.884 29.460 0.031 0.000 1.389 65 W HN -0.070 8.110 8.180 0.000 0.000 0.541 66 N N 1.443 120.143 118.700 -0.001 0.000 2.381 66 N HA 0.027 4.676 4.740 -0.153 0.000 0.254 66 N C -0.017 175.504 175.510 0.018 0.000 1.264 66 N CA 0.026 53.027 53.050 -0.081 0.000 0.942 66 N CB 0.502 38.892 38.487 -0.162 0.000 1.190 66 N HN 0.340 8.720 8.380 0.000 0.000 0.495 67 N N -0.245 118.450 118.700 -0.008 0.000 2.622 67 N HA 0.066 4.715 4.740 -0.153 0.000 0.304 67 N C -0.688 174.817 175.510 -0.008 0.000 1.844 67 N CA -0.062 52.989 53.050 0.002 0.000 0.886 67 N CB -0.157 38.334 38.487 0.007 0.000 1.366 67 N HN 0.637 9.017 8.380 0.000 0.000 0.491 68 D N -1.417 118.977 120.400 -0.010 0.000 2.853 68 D HA -0.323 4.226 4.640 -0.153 0.000 0.198 68 D C 0.422 176.715 176.300 -0.011 0.000 1.076 68 D CA 2.098 56.092 54.000 -0.010 0.000 1.019 68 D CB -1.126 39.669 40.800 -0.008 0.000 1.115 68 D HN 0.389 8.759 8.370 0.000 0.000 0.409 69 N N -0.923 117.770 118.700 -0.011 0.000 2.200 69 N HA 0.255 4.903 4.740 -0.153 0.000 0.233 69 N C -1.008 174.499 175.510 -0.005 0.000 1.236 69 N CA 0.415 53.461 53.050 -0.006 0.000 0.845 69 N CB 0.832 39.318 38.487 -0.002 0.000 1.257 69 N HN 0.311 8.691 8.380 0.000 0.000 0.472 70 K N -0.049 120.346 120.400 -0.008 0.000 2.501 70 K HA 0.377 4.605 4.320 -0.153 0.000 0.252 70 K C -1.081 175.499 176.600 -0.033 0.000 0.934 70 K CA -0.728 55.559 56.287 0.000 0.000 0.797 70 K CB 2.188 34.703 32.500 0.024 0.000 1.270 70 K HN -0.005 8.245 8.250 0.000 0.000 0.431 71 T N -1.637 112.888 114.554 -0.050 0.000 2.882 71 T HA 0.309 4.567 4.350 -0.153 0.000 0.287 71 T C -0.187 174.453 174.700 -0.099 0.000 0.992 71 T CA -0.508 61.453 62.100 -0.232 0.000 1.076 71 T CB -0.031 68.669 68.868 -0.281 0.000 0.961 71 T HN 0.775 9.015 8.240 0.000 0.000 0.490 72 W N 1.221 122.538 121.300 0.027 0.000 5.820 72 W HA -0.148 4.414 4.660 -0.163 0.000 0.415 72 W C 0.326 176.868 176.519 0.038 0.000 1.627 72 W CA 0.623 57.981 57.345 0.021 0.000 0.991 72 W CB -1.882 27.579 29.460 0.002 0.000 2.842 72 W HN 0.959 9.139 8.180 0.000 0.000 1.416 73 D N -0.108 120.394 120.400 0.169 0.000 2.626 73 D HA 0.058 4.606 4.640 -0.153 0.000 0.274 73 D C 0.820 177.193 176.300 0.122 0.000 1.045 73 D CA 0.823 54.897 54.000 0.123 0.000 0.925 73 D CB 0.421 41.260 40.800 0.066 0.000 1.260 73 D HN -0.155 8.215 8.370 0.000 0.000 0.490 74 K N 1.328 121.824 120.400 0.160 0.000 2.182 74 K HA 0.346 4.574 4.320 -0.153 0.000 0.262 74 K C -0.428 176.339 176.600 0.277 0.000 0.957 74 K CA -0.666 55.708 56.287 0.145 0.000 0.842 74 K CB 1.761 34.303 32.500 0.071 0.000 1.099 74 K HN 0.222 8.472 8.250 0.000 0.000 0.438 75 N N -0.505 118.299 118.700 0.173 0.000 2.478 75 N HA 0.058 4.706 4.740 -0.153 0.000 0.275 75 N C 0.844 176.437 175.510 0.138 0.000 1.221 75 N CA -0.744 52.451 53.050 0.243 0.000 0.979 75 N CB 0.330 38.884 38.487 0.112 0.000 1.202 75 N HN 0.145 8.525 8.380 0.000 0.000 0.564 76 V N -0.032 120.021 119.914 0.232 0.000 2.469 76 V HA -0.216 3.812 4.120 -0.153 0.000 0.251 76 V C 1.834 177.819 176.094 -0.181 0.000 1.064 76 V CA 1.879 64.202 62.300 0.038 0.000 1.066 76 V CB -0.726 31.250 31.823 0.255 0.000 0.667 76 V HN 0.689 8.879 8.190 0.000 0.000 0.461 77 K N -0.601 119.630 120.400 -0.281 0.000 2.031 77 K HA -0.122 4.107 4.320 -0.153 0.000 0.205 77 K C 1.906 178.370 176.600 -0.226 0.000 1.049 77 K CA 1.525 57.563 56.287 -0.415 0.000 0.939 77 K CB -0.401 31.780 32.500 -0.531 0.000 0.717 77 K HN 0.431 8.681 8.250 0.000 0.000 0.438 78 D N 1.209 121.491 120.400 -0.196 0.000 2.191 78 D HA -0.191 4.357 4.640 -0.153 0.000 0.195 78 D C 1.638 177.776 176.300 -0.270 0.000 1.003 78 D CA 1.313 55.207 54.000 -0.177 0.000 0.867 78 D CB -0.081 40.642 40.800 -0.128 0.000 0.926 78 D HN 0.183 8.553 8.370 0.000 0.000 0.450 79 L N -0.461 120.484 121.223 -0.464 0.000 2.592 79 L HA 0.099 4.347 4.340 -0.153 0.000 0.227 79 L C 0.341 176.798 176.870 -0.689 0.000 1.127 79 L CA -0.131 54.233 54.840 -0.793 0.000 0.884 79 L CB -0.080 41.048 42.059 -1.552 0.000 1.065 79 L HN -0.095 8.135 8.230 0.000 0.000 0.457 80 N N -0.899 117.612 118.700 -0.316 0.000 2.747 80 N HA -0.229 4.420 4.740 -0.153 0.000 0.249 80 N C -0.517 175.039 175.510 0.078 0.000 1.107 80 N CA 0.604 53.627 53.050 -0.044 0.000 0.707 80 N CB -1.061 37.397 38.487 -0.049 0.000 1.054 80 N HN 0.163 8.543 8.380 0.000 0.000 0.555 81 Y N 0.639 120.904 120.300 -0.058 0.000 2.340 81 Y HA 0.433 4.892 4.550 -0.152 0.000 0.327 81 Y C 1.421 177.362 175.900 0.069 0.000 1.321 81 Y CA -0.754 57.292 58.100 -0.091 0.000 1.433 81 Y CB 0.542 38.808 38.460 -0.324 0.000 1.373 81 Y HN 0.058 8.338 8.280 0.000 0.000 0.538 82 E N 0.246 120.566 120.200 0.199 0.000 2.243 82 E HA 0.637 4.895 4.350 -0.153 0.000 0.260 82 E C -1.585 175.078 176.600 0.105 0.000 0.985 82 E CA -0.871 55.599 56.400 0.117 0.000 0.858 82 E CB 1.507 31.217 29.700 0.017 0.000 1.210 82 E HN 0.221 8.581 8.360 0.000 0.000 0.411 83 L N 1.547 122.785 121.223 0.025 0.000 2.381 83 L HA 0.321 4.569 4.340 -0.153 0.000 0.274 83 L C -1.312 175.477 176.870 -0.134 0.000 0.988 83 L CA -0.617 54.183 54.840 -0.067 0.000 0.824 83 L CB 1.447 43.398 42.059 -0.180 0.000 1.263 83 L HN 0.328 8.558 8.230 0.000 0.000 0.410 84 L N 5.271 126.412 121.223 -0.136 0.000 2.264 84 L HA 0.542 4.791 4.340 -0.153 0.000 0.287 84 L C -0.792 175.959 176.870 -0.199 0.000 1.039 84 L CA -0.108 54.643 54.840 -0.148 0.000 0.829 84 L CB 0.399 42.379 42.059 -0.132 0.000 1.211 84 L HN 0.311 8.541 8.230 0.000 0.000 0.427 85 I N 6.795 127.266 120.570 -0.166 0.000 2.304 85 I HA 0.325 4.403 4.170 -0.153 0.000 0.291 85 I C -0.243 175.904 176.117 0.050 0.000 1.018 85 I CA -0.429 60.799 61.300 -0.120 0.000 1.260 85 I CB 1.201 39.100 38.000 -0.169 0.000 1.390 85 I HN 0.217 8.427 8.210 0.000 0.000 0.475 86 V N 5.597 125.499 119.914 -0.020 0.000 2.448 86 V HA 0.329 4.357 4.120 -0.153 0.000 0.295 86 V C 0.411 176.563 176.094 0.096 0.000 1.025 86 V CA -0.801 61.504 62.300 0.009 0.000 0.859 86 V CB 1.860 33.569 31.823 -0.190 0.000 0.988 86 V HN 0.851 9.041 8.190 0.000 0.000 0.431 87 S N 3.760 119.477 115.700 0.028 0.000 2.533 87 S HA 0.450 4.828 4.470 -0.153 0.000 0.282 87 S C -0.227 174.315 174.600 -0.096 0.000 1.304 87 S CA -0.420 57.736 58.200 -0.073 0.000 1.063 87 S CB 1.142 64.017 63.200 -0.541 0.000 0.881 87 S HN 0.739 9.049 8.310 0.000 0.000 0.493 88 Q N 1.688 121.485 119.800 -0.005 0.000 3.605 88 Q HA 0.322 4.570 4.340 -0.153 0.000 0.222 88 Q C -0.082 175.875 176.000 -0.071 0.000 0.915 88 Q CA -0.614 55.143 55.803 -0.078 0.000 0.731 88 Q CB -0.130 28.649 28.738 0.068 0.000 1.423 88 Q HN 0.766 9.036 8.270 0.000 0.000 0.446 89 F N -0.416 119.509 119.950 -0.041 0.000 2.365 89 F HA 0.003 4.449 4.527 -0.134 0.000 0.300 89 F C 1.653 177.505 175.800 0.086 0.000 1.090 89 F CA 1.339 59.377 58.000 0.064 0.000 1.408 89 F CB -0.992 37.981 39.000 -0.046 0.000 1.060 89 F HN 0.345 8.645 8.300 0.000 0.000 0.534 90 T N -1.042 113.141 114.554 -0.618 0.000 2.946 90 T HA -0.157 4.101 4.350 -0.153 0.000 0.271 90 T C 1.771 176.536 174.700 0.109 0.000 1.104 90 T CA 1.389 63.368 62.100 -0.201 0.000 1.114 90 T CB -1.042 67.605 68.868 -0.368 0.000 0.867 90 T HN 0.537 8.777 8.240 0.000 0.000 0.513 91 L N -1.042 120.165 121.223 -0.026 0.000 2.362 91 L HA 0.146 4.394 4.340 -0.153 0.000 0.219 91 L C 1.456 178.208 176.870 -0.196 0.000 1.134 91 L CA 0.858 55.619 54.840 -0.132 0.000 0.807 91 L CB -0.360 41.551 42.059 -0.246 0.000 0.927 91 L HN 0.263 8.493 8.230 0.000 0.000 0.447 92 F N -0.411 119.710 119.950 0.284 0.000 2.693 92 F HA 0.234 4.684 4.527 -0.128 0.000 0.303 92 F C 1.750 177.709 175.800 0.266 0.000 1.097 92 F CA -0.674 57.489 58.000 0.273 0.000 1.330 92 F CB -0.478 38.678 39.000 0.259 0.000 1.067 92 F HN -0.122 8.178 8.300 0.000 0.000 0.565 93 G N 1.872 110.945 108.800 0.455 0.000 2.255 93 G HA2 -0.134 3.734 3.960 -0.153 0.000 0.267 93 G HA3 -0.134 3.734 3.960 -0.153 0.000 0.267 93 G C 0.006 174.880 174.900 -0.043 0.000 1.177 93 G CA -0.223 44.900 45.100 0.038 0.000 1.027 93 G HN 0.189 8.479 8.290 0.000 0.000 0.437 94 N N 1.488 120.108 118.700 -0.132 0.000 2.434 94 N HA 0.159 4.808 4.740 -0.153 0.000 0.272 94 N C 1.030 176.474 175.510 -0.110 0.000 1.040 94 N CA 0.131 53.141 53.050 -0.068 0.000 0.956 94 N CB 1.218 39.682 38.487 -0.037 0.000 1.108 94 N HN 0.444 8.824 8.380 0.000 0.000 0.481 95 T N -0.540 113.974 114.554 -0.067 0.000 3.091 95 T HA 0.180 4.438 4.350 -0.153 0.000 0.277 95 T C 1.638 176.311 174.700 -0.045 0.000 0.996 95 T CA 0.180 62.241 62.100 -0.065 0.000 0.897 95 T CB 0.228 69.062 68.868 -0.056 0.000 1.109 95 T HN 0.446 8.686 8.240 0.000 0.000 0.534 96 K N 1.761 122.140 120.400 -0.035 0.000 2.057 96 K HA 0.263 4.491 4.320 -0.153 0.000 0.207 96 K C 1.844 178.429 176.600 -0.025 0.000 1.049 96 K CA 1.645 57.918 56.287 -0.024 0.000 0.931 96 K CB -1.261 31.231 32.500 -0.013 0.000 0.714 96 K HN 0.774 9.024 8.250 0.000 0.000 0.440 97 K N 0.556 120.938 120.400 -0.029 0.000 2.847 97 K HA 0.558 4.786 4.320 -0.153 0.000 0.213 97 K C 0.456 177.038 176.600 -0.030 0.000 1.174 97 K CA 0.007 56.279 56.287 -0.026 0.000 1.095 97 K CB -0.742 31.745 32.500 -0.023 0.000 1.581 97 K HN 1.621 9.871 8.250 0.000 0.000 0.514 98 G N 0.569 109.351 108.800 -0.030 0.000 2.459 98 G HA2 -0.102 3.766 3.960 -0.153 0.000 0.685 98 G HA3 -0.102 3.766 3.960 -0.153 0.000 0.685 98 G C -0.413 174.466 174.900 -0.035 0.000 1.303 98 G CA -0.477 44.605 45.100 -0.030 0.000 0.907 98 G HN 0.298 8.588 8.290 0.000 0.000 0.632 99 N N -0.170 118.513 118.700 -0.028 0.000 2.314 99 N HA 0.048 4.696 4.740 -0.153 0.000 0.200 99 N C 0.443 175.937 175.510 -0.027 0.000 1.135 99 N CA 0.475 53.509 53.050 -0.026 0.000 0.835 99 N CB 0.620 39.096 38.487 -0.017 0.000 0.989 99 N HN 0.587 8.967 8.380 0.000 0.000 0.478 100 K N 2.315 122.693 120.400 -0.037 0.000 2.389 100 K HA 0.261 4.489 4.320 -0.153 0.000 0.261 100 K C -2.505 174.035 176.600 -0.100 0.000 1.014 100 K CA -1.683 54.581 56.287 -0.038 0.000 0.920 100 K CB 1.213 33.701 32.500 -0.019 0.000 1.149 100 K HN -0.112 8.138 8.250 0.000 0.000 0.444 101 P HA -0.021 4.399 4.420 0.000 0.000 0.268 101 P C -1.189 175.726 177.300 -0.642 0.000 1.204 101 P CA 0.140 63.035 63.100 -0.341 0.000 0.768 101 P CB 0.712 32.243 31.700 -0.283 0.000 0.842 102 D N 1.845 121.840 120.400 -0.676 0.000 2.481 102 D HA 0.237 4.785 4.640 -0.153 0.000 0.244 102 D C -1.186 174.734 176.300 -0.634 0.000 1.057 102 D CA -0.704 52.932 54.000 -0.606 0.000 0.848 102 D CB 1.229 41.901 40.800 -0.213 0.000 1.388 102 D HN 0.179 8.549 8.370 0.000 0.000 0.475 103 F N 0.669 120.680 119.950 0.101 0.000 2.739 103 F HA 0.157 4.587 4.527 -0.162 0.000 0.345 103 F C 1.650 177.468 175.800 0.031 0.000 1.373 103 F CA -0.756 57.325 58.000 0.134 0.000 1.160 103 F CB 0.017 39.154 39.000 0.229 0.000 1.137 103 F HN 0.422 8.722 8.300 0.000 0.000 0.524 104 H N -0.983 118.139 119.070 0.087 0.000 2.457 104 H HA 0.027 4.491 4.556 -0.153 0.000 0.294 104 H C 2.183 177.466 175.328 -0.074 0.000 1.064 104 H CA 1.100 57.153 56.048 0.009 0.000 1.330 104 H CB 0.015 29.770 29.762 -0.012 0.000 1.395 104 H HN 0.483 8.763 8.280 0.000 0.000 0.541 105 L N -0.138 121.026 121.223 -0.099 0.000 2.395 105 L HA 0.228 4.477 4.340 -0.153 0.000 0.218 105 L C 1.650 178.110 176.870 -0.683 0.000 1.130 105 L CA 0.177 54.780 54.840 -0.395 0.000 0.826 105 L CB -0.298 41.585 42.059 -0.294 0.000 0.941 105 L HN 0.260 8.490 8.230 0.000 0.000 0.451 106 A N 1.288 123.921 122.820 -0.312 0.000 2.492 106 A HA 0.401 4.629 4.320 -0.153 0.000 0.254 106 A C 0.679 178.124 177.584 -0.231 0.000 1.091 106 A CA -0.047 51.843 52.037 -0.246 0.000 0.768 106 A CB -0.186 18.908 19.000 0.156 0.000 1.028 106 A HN 0.283 8.433 8.150 0.000 0.000 0.498 107 K N 3.103 123.362 120.400 -0.235 0.000 2.489 107 K HA 0.169 4.397 4.320 -0.153 0.000 0.278 107 K C 0.511 177.080 176.600 -0.053 0.000 1.000 107 K CA 0.403 56.608 56.287 -0.137 0.000 1.012 107 K CB 0.043 32.478 32.500 -0.109 0.000 0.903 107 K HN 0.952 9.202 8.250 0.000 0.000 0.485 108 E N 3.562 123.733 120.200 -0.048 0.000 2.481 108 E HA -0.030 4.228 4.350 -0.153 0.000 0.263 108 E C -1.587 175.027 176.600 0.024 0.000 0.992 108 E CA -1.094 55.289 56.400 -0.029 0.000 0.938 108 E CB 0.739 30.423 29.700 -0.026 0.000 0.933 108 E HN 0.367 8.727 8.360 0.000 0.000 0.453 109 P HA -0.175 4.245 4.420 0.000 0.000 0.217 109 P C 1.099 178.458 177.300 0.098 0.000 1.148 109 P CA 2.506 65.686 63.100 0.133 0.000 0.828 109 P CB -0.094 31.656 31.700 0.083 0.000 0.783 110 N N -0.160 118.562 118.700 0.036 0.000 2.173 110 N HA -0.152 4.496 4.740 -0.153 0.000 0.184 110 N C 1.789 177.301 175.510 0.002 0.000 1.025 110 N CA 1.283 54.333 53.050 -0.001 0.000 0.852 110 N CB -1.265 37.223 38.487 0.002 0.000 0.998 110 N HN 0.186 8.566 8.380 0.000 0.000 0.427 111 E N 0.364 120.586 120.200 0.037 0.000 2.106 111 E HA 0.128 4.386 4.350 -0.153 0.000 0.192 111 E C 2.478 179.157 176.600 0.131 0.000 0.984 111 E CA 1.172 57.617 56.400 0.076 0.000 0.806 111 E CB -0.419 29.324 29.700 0.071 0.000 0.750 111 E HN 0.665 9.025 8.360 0.000 0.000 0.458 112 A N 0.751 123.648 122.820 0.128 0.000 1.908 112 A HA -0.179 4.050 4.320 -0.153 0.000 0.218 112 A C 2.155 179.851 177.584 0.187 0.000 1.181 112 A CA 1.487 53.663 52.037 0.231 0.000 0.627 112 A CB -0.694 18.503 19.000 0.328 0.000 0.818 112 A HN 0.299 8.449 8.150 0.000 0.000 0.445 113 L N -0.001 121.098 121.223 -0.207 0.000 2.046 113 L HA -0.119 4.129 4.340 -0.153 0.000 0.208 113 L C 2.210 179.008 176.870 -0.119 0.000 1.077 113 L CA 1.813 56.244 54.840 -0.681 0.000 0.747 113 L CB -0.509 41.041 42.059 -0.849 0.000 0.896 113 L HN 0.439 8.669 8.230 0.000 0.000 0.432 114 I N -1.383 119.183 120.570 -0.007 0.000 2.127 114 I HA -0.332 3.746 4.170 -0.153 0.000 0.241 114 I C 2.349 178.559 176.117 0.156 0.000 1.075 114 I CA 1.768 63.103 61.300 0.058 0.000 1.334 114 I CB -0.499 37.530 38.000 0.047 0.000 1.040 114 I HN 0.239 8.449 8.210 0.000 0.000 0.405 115 F N 0.618 120.640 119.950 0.120 0.000 2.065 115 F HA -0.359 4.075 4.527 -0.155 0.000 0.298 115 F C 2.620 178.601 175.800 0.302 0.000 1.112 115 F CA 2.076 60.209 58.000 0.222 0.000 1.212 115 F CB -0.536 38.614 39.000 0.250 0.000 0.975 115 F HN 0.057 8.357 8.300 0.000 0.000 0.476 116 Y N 1.197 121.753 120.300 0.425 0.000 2.128 116 Y HA -0.312 4.142 4.550 -0.159 0.000 0.284 116 Y C 2.360 178.404 175.900 0.239 0.000 1.154 116 Y CA 2.170 60.492 58.100 0.370 0.000 1.149 116 Y CB -0.797 37.909 38.460 0.410 0.000 0.976 116 Y HN 0.020 8.300 8.280 0.000 0.000 0.505 117 N N 0.537 119.384 118.700 0.245 0.000 2.104 117 N HA -0.213 4.435 4.740 -0.153 0.000 0.190 117 N C 2.099 177.626 175.510 0.030 0.000 1.024 117 N CA 2.250 55.352 53.050 0.087 0.000 0.853 117 N CB -0.628 37.915 38.487 0.094 0.000 1.008 117 N HN 0.567 8.947 8.380 0.000 0.000 0.424 118 K N 1.527 121.945 120.400 0.029 0.000 2.063 118 K HA -0.031 4.197 4.320 -0.153 0.000 0.208 118 K C 2.158 178.875 176.600 0.196 0.000 1.048 118 K CA 1.171 57.447 56.287 -0.018 0.000 0.928 118 K CB -1.038 31.303 32.500 -0.265 0.000 0.713 118 K HN 0.209 8.459 8.250 0.000 0.000 0.442 119 I N 0.525 121.221 120.570 0.210 0.000 2.179 119 I HA -0.235 3.843 4.170 -0.153 0.000 0.242 119 I C 2.281 178.472 176.117 0.124 0.000 1.088 119 I CA 1.029 62.417 61.300 0.147 0.000 1.357 119 I CB -0.233 37.848 38.000 0.135 0.000 1.051 119 I HN 0.226 8.436 8.210 0.000 0.000 0.409 120 I N 0.513 121.105 120.570 0.037 0.000 2.286 120 I HA -0.276 3.802 4.170 -0.153 0.000 0.248 120 I C 2.138 178.326 176.117 0.120 0.000 1.115 120 I CA 1.580 62.921 61.300 0.068 0.000 1.392 120 I CB -1.363 36.565 38.000 -0.120 0.000 1.065 120 I HN 0.276 8.486 8.210 0.000 0.000 0.418 121 D N 0.666 121.116 120.400 0.084 0.000 2.097 121 D HA -0.216 4.332 4.640 -0.153 0.000 0.195 121 D C 2.091 178.455 176.300 0.106 0.000 0.989 121 D CA 1.223 55.270 54.000 0.077 0.000 0.827 121 D CB -0.071 40.754 40.800 0.042 0.000 0.966 121 D HN 0.262 8.632 8.370 0.000 0.000 0.456 122 E N -0.003 120.276 120.200 0.131 0.000 2.085 122 E HA -0.155 4.103 4.350 -0.153 0.000 0.194 122 E C 1.926 178.545 176.600 0.031 0.000 0.994 122 E CA 0.734 57.186 56.400 0.086 0.000 0.801 122 E CB -0.420 29.329 29.700 0.081 0.000 0.743 122 E HN 0.160 8.520 8.360 0.000 0.000 0.453 123 F N 1.008 120.979 119.950 0.034 0.000 2.095 123 F HA -0.147 4.287 4.527 -0.154 0.000 0.298 123 F C 2.130 177.973 175.800 0.072 0.000 1.104 123 F CA 1.569 59.594 58.000 0.043 0.000 1.232 123 F CB -0.217 38.796 39.000 0.022 0.000 0.987 123 F HN 0.024 8.324 8.300 0.000 0.000 0.475 124 K N -0.029 120.516 120.400 0.242 0.000 2.097 124 K HA 0.064 4.292 4.320 -0.153 0.000 0.205 124 K C 0.876 177.541 176.600 0.109 0.000 1.050 124 K CA 1.493 57.858 56.287 0.131 0.000 0.938 124 K CB -0.185 32.357 32.500 0.070 0.000 0.718 124 K HN 0.247 8.497 8.250 0.000 0.000 0.442 125 K N 0.076 120.537 120.400 0.100 0.000 0.000 125 K HA 0.255 4.483 4.320 -0.153 0.000 0.000 125 K C -0.793 175.807 176.600 0.000 0.000 0.000 125 K CA -0.476 55.856 56.287 0.075 0.000 0.000 125 K CB 0.658 33.195 32.500 0.063 0.000 0.000 125 K HN 0.032 8.282 8.250 0.000 0.000 0.000 126 Q N -2.102 117.761 119.800 0.106 0.000 0.000 126 Q HA 0.068 4.316 4.340 -0.153 0.000 0.000 126 Q C 0.023 176.132 176.000 0.182 0.000 0.000 126 Q CA 0.119 55.978 55.803 0.093 0.000 0.000 126 Q CB 0.321 29.074 28.738 0.025 0.000 0.000 126 Q HN 0.676 8.946 8.270 0.000 0.000 0.000 127 Y N 0.713 121.050 120.300 0.062 0.000 2.811 127 Y HA 0.503 4.960 4.550 -0.156 0.000 0.117 127 Y C -0.975 174.949 175.900 0.040 0.000 0.894 127 Y CA 0.175 58.311 58.100 0.059 0.000 1.862 127 Y CB 0.587 39.105 38.460 0.097 0.000 1.207 127 Y HN -0.010 8.270 8.280 0.000 0.000 0.259 128 N N 0.979 119.631 118.700 -0.080 0.000 2.452 128 N HA 0.103 4.752 4.740 -0.153 0.000 0.277 128 N C -0.495 174.893 175.510 -0.203 0.000 1.078 128 N CA 0.401 53.308 53.050 -0.239 0.000 0.947 128 N CB 1.563 39.740 38.487 -0.517 0.000 1.655 128 N HN 0.504 8.884 8.380 0.000 0.000 0.490 129 D N 1.987 122.325 120.400 -0.102 0.000 2.149 129 D HA -0.199 4.349 4.640 -0.153 0.000 0.198 129 D C 0.854 177.096 176.300 -0.096 0.000 0.990 129 D CA 1.536 55.495 54.000 -0.068 0.000 0.839 129 D CB 0.187 40.965 40.800 -0.038 0.000 0.948 129 D HN 0.619 8.989 8.370 0.000 0.000 0.460 130 D N -1.131 119.195 120.400 -0.124 0.000 2.363 130 D HA -0.063 4.485 4.640 -0.153 0.000 0.220 130 D C 1.203 177.410 176.300 -0.155 0.000 0.994 130 D CA 0.632 54.562 54.000 -0.116 0.000 0.890 130 D CB 0.120 40.861 40.800 -0.098 0.000 0.906 130 D HN 0.030 8.400 8.370 0.000 0.000 0.530 131 K N -0.184 120.062 120.400 -0.257 0.000 2.367 131 K HA 0.150 4.378 4.320 -0.153 0.000 0.194 131 K C -0.012 176.485 176.600 -0.171 0.000 1.027 131 K CA -0.045 56.066 56.287 -0.292 0.000 1.075 131 K CB 1.179 33.239 32.500 -0.733 0.000 0.845 131 K HN 0.208 8.458 8.250 0.000 0.000 0.529 132 I N 2.250 122.739 120.570 -0.136 0.000 2.359 132 I HA 0.222 4.300 4.170 -0.153 0.000 0.284 132 I C -0.104 175.962 176.117 -0.084 0.000 1.018 132 I CA -0.976 60.258 61.300 -0.109 0.000 1.173 132 I CB 0.928 38.886 38.000 -0.071 0.000 1.326 132 I HN -0.310 7.900 8.210 0.000 0.000 0.462 133 K N 6.448 126.796 120.400 -0.086 0.000 2.098 133 K HA 0.715 4.943 4.320 -0.153 0.000 0.258 133 K C -0.107 176.468 176.600 -0.042 0.000 0.973 133 K CA -0.424 55.831 56.287 -0.053 0.000 0.898 133 K CB 1.922 34.392 32.500 -0.049 0.000 1.057 133 K HN 0.654 8.904 8.250 0.000 0.000 0.447 134 I N -2.778 117.800 120.570 0.013 0.000 3.239 134 I HA 0.804 4.883 4.170 -0.153 0.000 0.314 134 I C 0.044 176.215 176.117 0.090 0.000 1.126 134 I CA -1.155 60.196 61.300 0.086 0.000 0.973 134 I CB 2.098 40.208 38.000 0.182 0.000 1.252 134 I HN 0.522 8.732 8.210 0.000 0.000 0.463 135 G N 0.915 109.797 108.800 0.137 0.000 2.705 135 G HA2 0.407 4.275 3.960 -0.153 0.000 0.299 135 G HA3 0.407 4.275 3.960 -0.153 0.000 0.299 135 G C -1.259 173.701 174.900 0.099 0.000 1.315 135 G CA -0.890 44.252 45.100 0.069 0.000 1.045 135 G HN 0.722 9.012 8.290 0.000 0.000 0.517 136 K N 0.524 120.956 120.400 0.054 0.000 2.250 136 K HA 0.216 4.445 4.320 -0.153 0.000 0.285 136 K C -0.494 176.145 176.600 0.065 0.000 1.097 136 K CA -0.517 55.818 56.287 0.080 0.000 0.913 136 K CB 0.132 32.672 32.500 0.066 0.000 1.179 136 K HN 0.333 8.583 8.250 0.000 0.000 0.462 137 F N 3.037 122.943 119.950 -0.073 0.000 2.623 137 F HA -0.006 4.433 4.527 -0.146 0.000 0.383 137 F C 1.416 177.181 175.800 -0.057 0.000 1.077 137 F CA 2.009 59.913 58.000 -0.159 0.000 1.268 137 F CB 0.453 39.317 39.000 -0.226 0.000 1.053 137 F HN 0.908 9.208 8.300 0.000 0.000 0.571 138 G N 3.046 111.639 108.800 -0.345 0.000 2.212 138 G HA2 -0.355 3.513 3.960 -0.153 0.000 0.266 138 G HA3 -0.355 3.513 3.960 -0.153 0.000 0.266 138 G C -0.130 174.778 174.900 0.013 0.000 0.978 138 G CA 0.331 45.374 45.100 -0.093 0.000 0.632 138 G HN 0.715 9.005 8.290 0.000 0.000 0.537 139 N N -0.758 117.950 118.700 0.013 0.000 2.492 139 N HA 0.528 5.176 4.740 -0.153 0.000 0.289 139 N C -0.218 175.320 175.510 0.047 0.000 1.133 139 N CA -0.670 52.416 53.050 0.059 0.000 0.961 139 N CB 0.661 39.193 38.487 0.075 0.000 1.186 139 N HN 0.302 8.682 8.380 0.000 0.000 0.493 140 Y N 1.361 121.661 120.300 -0.001 0.000 2.620 140 Y HA 0.166 4.629 4.550 -0.145 0.000 0.330 140 Y C -0.469 175.429 175.900 -0.002 0.000 1.186 140 Y CA 0.387 58.483 58.100 -0.007 0.000 1.467 140 Y CB 0.232 38.692 38.460 0.000 0.000 1.262 140 Y HN 0.376 8.656 8.280 0.000 0.000 0.550 141 M N 6.108 125.247 119.600 -0.769 0.000 2.518 141 M HA 0.253 4.642 4.480 -0.153 0.000 0.300 141 M C -1.067 174.857 176.300 -0.628 0.000 1.175 141 M CA -0.771 54.242 55.300 -0.479 0.000 0.890 141 M CB 1.934 34.391 32.600 -0.239 0.000 1.710 141 M HN 0.620 8.910 8.290 0.000 0.000 0.453 142 N N 3.292 121.852 118.700 -0.234 0.000 2.444 142 N HA 0.536 5.184 4.740 -0.153 0.000 0.262 142 N C -1.858 173.620 175.510 -0.053 0.000 0.974 142 N CA -0.181 52.808 53.050 -0.101 0.000 0.933 142 N CB 1.037 39.555 38.487 0.053 0.000 1.137 142 N HN 0.646 9.026 8.380 0.000 0.000 0.498 143 I N 2.256 122.802 120.570 -0.039 0.000 2.420 143 I HA 0.210 4.288 4.170 -0.153 0.000 0.282 143 I C -0.708 175.419 176.117 0.016 0.000 1.019 143 I CA -0.884 60.413 61.300 -0.006 0.000 1.130 143 I CB 1.466 39.475 38.000 0.015 0.000 1.262 143 I HN 0.166 8.376 8.210 0.000 0.000 0.454 144 D N 6.507 126.915 120.400 0.013 0.000 2.325 144 D HA 0.290 4.838 4.640 -0.153 0.000 0.251 144 D C -0.272 176.039 176.300 0.019 0.000 1.196 144 D CA 0.105 54.115 54.000 0.017 0.000 0.866 144 D CB 2.208 43.016 40.800 0.013 0.000 1.101 144 D HN 0.086 8.456 8.370 0.000 0.000 0.476 145 V N 2.629 122.561 119.914 0.030 0.000 2.487 145 V HA 0.243 4.271 4.120 -0.153 0.000 0.298 145 V C 0.383 176.494 176.094 0.027 0.000 1.028 145 V CA -0.713 61.608 62.300 0.035 0.000 0.860 145 V CB 2.077 33.943 31.823 0.071 0.000 0.991 145 V HN 0.431 8.621 8.190 0.000 0.000 0.427 146 T N 4.841 119.406 114.554 0.019 0.000 2.875 146 T HA 0.228 4.486 4.350 -0.153 0.000 0.307 146 T C 0.290 175.003 174.700 0.021 0.000 1.013 146 T CA -0.235 61.874 62.100 0.016 0.000 0.970 146 T CB -0.523 68.349 68.868 0.007 0.000 0.986 146 T HN 0.552 8.792 8.240 0.000 0.000 0.536 147 N N 3.383 122.097 118.700 0.024 0.000 2.475 147 N HA 0.039 4.687 4.740 -0.153 0.000 0.267 147 N C -0.494 175.026 175.510 0.017 0.000 1.169 147 N CA -0.055 53.011 53.050 0.025 0.000 0.947 147 N CB 0.990 39.492 38.487 0.026 0.000 1.061 147 N HN 0.525 8.905 8.380 0.000 0.000 0.466 148 D N 1.742 122.150 120.400 0.013 0.000 2.485 148 D HA 0.411 4.960 4.640 -0.153 0.000 0.229 148 D C 0.860 177.150 176.300 -0.016 0.000 1.101 148 D CA -0.171 53.835 54.000 0.010 0.000 0.906 148 D CB -0.027 40.797 40.800 0.040 0.000 1.019 148 D HN 0.774 9.144 8.370 0.000 0.000 0.516 149 G N 4.280 113.074 108.800 -0.010 0.000 2.906 149 G HA2 -0.147 3.721 3.960 -0.153 0.000 0.196 149 G HA3 -0.147 3.721 3.960 -0.153 0.000 0.196 149 G C -1.837 173.065 174.900 0.003 0.000 2.215 149 G CA -0.235 44.856 45.100 -0.014 0.000 1.518 149 G HN 0.571 8.861 8.290 0.000 0.000 0.495 150 P HA 0.724 5.144 4.420 0.000 0.000 0.279 150 P C -0.994 176.317 177.300 0.019 0.000 1.276 150 P CA -0.583 62.523 63.100 0.009 0.000 0.801 150 P CB 1.679 33.388 31.700 0.015 0.000 1.127 151 V N 0.203 120.123 119.914 0.011 0.000 2.447 151 V HA 0.329 4.357 4.120 -0.153 0.000 0.292 151 V C -0.562 175.550 176.094 0.029 0.000 1.021 151 V CA -0.375 61.949 62.300 0.039 0.000 0.850 151 V CB 1.569 33.407 31.823 0.025 0.000 1.005 151 V HN 0.623 8.813 8.190 0.000 0.000 0.426 152 T N 6.309 120.887 114.554 0.039 0.000 2.786 152 T HA 0.660 4.918 4.350 -0.153 0.000 0.283 152 T C -0.452 174.273 174.700 0.041 0.000 0.992 152 T CA -0.360 61.766 62.100 0.044 0.000 0.954 152 T CB 1.280 70.170 68.868 0.037 0.000 0.934 152 T HN 0.270 8.510 8.240 0.000 0.000 0.440 153 I N 3.040 123.642 120.570 0.054 0.000 2.603 153 I HA 0.481 4.559 4.170 -0.153 0.000 0.300 153 I C -0.847 175.341 176.117 0.119 0.000 1.017 153 I CA -1.156 60.174 61.300 0.050 0.000 1.098 153 I CB 1.989 39.992 38.000 0.004 0.000 1.279 153 I HN 0.690 8.900 8.210 0.000 0.000 0.437 154 Y N 5.815 126.109 120.300 -0.010 0.000 2.425 154 Y HA 0.702 5.135 4.550 -0.195 0.000 0.344 154 Y C -1.204 174.702 175.900 0.010 0.000 0.969 154 Y CA -0.714 57.387 58.100 0.000 0.000 1.052 154 Y CB 1.725 40.176 38.460 -0.016 0.000 1.215 154 Y HN 0.406 8.686 8.280 0.000 0.000 0.451 155 I N 5.490 125.591 120.570 -0.781 0.000 2.534 155 I HA 0.255 4.333 4.170 -0.153 0.000 0.288 155 I C -1.647 174.045 176.117 -0.708 0.000 1.077 155 I CA -0.759 60.248 61.300 -0.488 0.000 1.051 155 I CB 2.056 39.962 38.000 -0.157 0.000 1.234 155 I HN 0.550 8.760 8.210 0.000 0.000 0.425 156 D N 3.754 123.928 120.400 -0.377 0.000 2.471 156 D HA 0.189 4.737 4.640 -0.153 0.000 0.245 156 D C 1.074 177.264 176.300 -0.183 0.000 1.116 156 D CA -0.315 53.556 54.000 -0.214 0.000 0.853 156 D CB 1.834 42.659 40.800 0.041 0.000 1.123 156 D HN 0.677 9.047 8.370 0.000 0.000 0.540 157 T N 0.738 115.128 114.554 -0.274 0.000 2.977 157 T HA -0.157 4.101 4.350 -0.153 0.000 0.271 157 T C 1.127 175.628 174.700 -0.332 0.000 1.105 157 T CA 0.913 62.780 62.100 -0.388 0.000 1.116 157 T CB -0.241 68.400 68.868 -0.379 0.000 0.878 157 T HN 0.401 8.641 8.240 0.000 0.000 0.509 158 H N 1.295 120.307 119.070 -0.098 0.000 2.566 158 H HA 0.355 4.820 4.556 -0.151 0.000 0.280 158 H C -0.107 175.181 175.328 -0.067 0.000 1.042 158 H CA -0.257 55.735 56.048 -0.094 0.000 1.168 158 H CB -0.250 29.456 29.762 -0.094 0.000 1.340 158 H HN 0.505 8.785 8.280 0.000 0.000 0.597 159 D N 0.000 120.394 120.400 -0.010 0.000 6.856 159 D HA 0.000 4.548 4.640 -0.153 0.000 0.175 159 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 159 D CB 0.000 40.803 40.800 0.006 0.000 0.688 159 D HN 0.000 8.370 8.370 0.000 0.000 0.683