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 2jzs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVPHTLSTLK TADNRPASVY LKKDKPTLIK FWASWCPLCL SELGQTEKWA DATA SEQUENCE QDAKFSSANL ITVASPGFLH EKKDGDFQKW YAGLNYPKLP VVTDNGGTIA DATA SEQUENCE QSLNISVYPS WALIGKDGDV QRIVKGSINE AQALALIRDP NADL 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 4.498 4.480 0.031 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.321 55.300 0.035 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 V N 1.586 121.528 119.914 0.046 0.000 3.061 2 V HA 0.033 4.183 4.120 0.050 0.000 0.306 2 V C -0.624 175.512 176.094 0.070 0.000 1.118 2 V CA -1.246 61.090 62.300 0.060 0.000 1.231 2 V CB -0.009 31.859 31.823 0.076 0.000 0.956 2 V HN 0.122 8.337 8.190 0.042 0.000 0.499 3 P HA 0.012 4.468 4.420 0.060 0.000 0.233 3 P C 1.117 178.484 177.300 0.112 0.000 1.167 3 P CA 1.827 64.966 63.100 0.064 0.000 0.770 3 P CB 0.202 31.922 31.700 0.032 0.000 0.837 4 H N -2.158 116.921 119.070 0.015 0.000 2.436 4 H HA -0.009 4.556 4.556 0.015 0.000 0.294 4 H C 2.296 177.631 175.328 0.012 0.000 1.048 4 H CA 2.375 58.431 56.048 0.014 0.000 1.353 4 H CB 0.618 30.387 29.762 0.012 0.000 1.414 4 H HN 0.160 8.511 8.280 0.193 0.045 0.536 5 T N 2.514 117.139 114.554 0.118 0.000 2.894 5 T HA -0.263 4.089 4.350 0.003 0.000 0.258 5 T C 0.916 175.640 174.700 0.039 0.000 1.043 5 T CA 4.301 66.425 62.100 0.040 0.000 1.141 5 T CB 0.196 69.079 68.868 0.025 0.000 0.873 5 T HN -0.627 7.567 8.240 0.122 0.119 0.449 6 L N 0.760 122.013 121.223 0.050 0.000 2.046 6 L HA -0.238 4.112 4.340 0.016 0.000 0.208 6 L C 1.524 178.420 176.870 0.043 0.000 1.077 6 L CA 3.372 58.233 54.840 0.035 0.000 0.747 6 L CB -0.285 41.796 42.059 0.036 0.000 0.896 6 L HN -0.523 7.745 8.230 0.062 0.000 0.432 7 S N -2.201 113.543 115.700 0.073 0.000 2.453 7 S HA -0.202 4.314 4.470 0.076 0.000 0.231 7 S C 1.866 176.515 174.600 0.081 0.000 1.005 7 S CA 3.128 61.379 58.200 0.085 0.000 0.949 7 S CB -0.967 62.295 63.200 0.103 0.000 0.774 7 S HN -0.089 8.169 8.310 0.090 0.105 0.510 8 T N 5.073 119.668 114.554 0.068 0.000 2.951 8 T HA -0.192 4.185 4.350 0.045 0.000 0.268 8 T C 0.907 175.620 174.700 0.021 0.000 1.073 8 T CA 2.722 64.843 62.100 0.035 0.000 1.134 8 T CB 0.083 68.946 68.868 -0.008 0.000 0.884 8 T HN -0.890 7.230 8.240 0.071 0.162 0.479 9 L N -0.328 120.904 121.223 0.015 0.000 2.477 9 L HA -0.316 4.018 4.340 -0.010 0.000 0.289 9 L C -1.044 175.835 176.870 0.014 0.000 1.279 9 L CA 2.055 56.894 54.840 -0.001 0.000 0.825 9 L CB 0.164 42.210 42.059 -0.021 0.000 1.085 9 L HN -0.665 7.445 8.230 0.019 0.131 0.548 10 K N -3.062 117.341 120.400 0.006 0.000 2.426 10 K HA 1.000 5.546 4.320 0.045 -0.199 0.251 10 K C -0.077 176.537 176.600 0.023 0.000 0.941 10 K CA -1.747 54.557 56.287 0.027 0.000 0.808 10 K CB 4.257 36.776 32.500 0.032 0.000 1.265 10 K HN 0.276 8.519 8.250 -0.011 0.000 0.432 11 T N -1.772 112.812 114.554 0.051 0.000 2.849 11 T HA 0.554 4.994 4.350 0.018 -0.079 0.276 11 T C 1.024 175.788 174.700 0.107 0.000 0.971 11 T CA -1.716 60.418 62.100 0.057 0.000 0.949 11 T CB 1.811 70.721 68.868 0.070 0.000 1.093 11 T HN 0.660 8.835 8.240 0.072 0.108 0.545 12 A N -0.480 122.439 122.820 0.165 0.000 2.172 12 A HA -0.164 4.283 4.320 0.212 0.000 0.216 12 A C -0.000 177.688 177.584 0.173 0.000 1.154 12 A CA 1.910 54.088 52.037 0.234 0.000 0.701 12 A CB -0.244 19.014 19.000 0.431 0.000 0.789 12 A HN 0.000 8.249 8.150 0.164 0.000 0.465 13 D N -3.345 117.143 120.400 0.146 0.000 2.395 13 D HA 0.070 4.764 4.640 0.090 0.000 0.226 13 D C -0.847 175.505 176.300 0.086 0.000 1.146 13 D CA -0.340 53.724 54.000 0.107 0.000 0.830 13 D CB 0.261 41.128 40.800 0.111 0.000 0.958 13 D HN -0.048 8.350 8.370 0.149 0.062 0.501 14 N N -2.886 115.866 118.700 0.085 0.000 2.708 14 N HA -0.544 4.281 4.740 0.065 -0.046 0.249 14 N C -1.594 173.956 175.510 0.065 0.000 1.097 14 N CA 1.644 54.734 53.050 0.067 0.000 0.710 14 N CB -0.719 37.801 38.487 0.054 0.000 1.032 14 N HN -0.127 8.146 8.380 0.098 0.166 0.551 15 R N -2.763 117.786 120.500 0.083 0.000 2.598 15 R HA 0.378 4.760 4.340 0.069 0.000 0.279 15 R C -2.780 173.576 176.300 0.093 0.000 0.984 15 R CA -2.559 53.594 56.100 0.089 0.000 0.999 15 R CB 1.409 31.781 30.300 0.120 0.000 1.114 15 R HN -0.825 7.482 8.270 0.095 0.020 0.493 16 P HA 0.234 4.836 4.420 0.072 -0.138 0.276 16 P C -0.361 177.017 177.300 0.130 0.000 1.235 16 P CA -0.598 62.552 63.100 0.084 0.000 0.772 16 P CB 0.577 32.316 31.700 0.065 0.000 0.871 17 A N 4.658 127.547 122.820 0.115 0.000 2.172 17 A HA -0.249 4.207 4.320 0.226 0.000 0.216 17 A C 2.167 179.851 177.584 0.166 0.000 1.154 17 A CA 2.578 54.703 52.037 0.146 0.000 0.701 17 A CB -0.472 18.561 19.000 0.055 0.000 0.789 17 A HN 0.683 8.779 8.150 0.078 0.101 0.465 18 S N 0.133 115.902 115.700 0.115 0.000 2.368 18 S HA -0.351 4.172 4.470 0.089 0.000 0.225 18 S C 1.871 176.514 174.600 0.073 0.000 1.030 18 S CA 3.216 61.470 58.200 0.089 0.000 0.999 18 S CB -0.374 62.869 63.200 0.071 0.000 0.844 18 S HN -0.395 7.921 8.310 0.099 0.053 0.459 19 V N 1.670 121.618 119.914 0.057 0.000 2.660 19 V HA -0.320 3.771 4.120 -0.048 0.000 0.257 19 V C 0.939 176.957 176.094 -0.127 0.000 1.088 19 V CA 3.154 65.425 62.300 -0.048 0.000 1.106 19 V CB -0.158 31.611 31.823 -0.089 0.000 0.686 19 V HN -0.490 7.656 8.190 0.080 0.093 0.481 20 Y N -3.138 117.169 120.300 0.012 0.000 2.625 20 Y HA 0.078 4.637 4.550 0.014 0.000 0.285 20 Y C -1.201 174.707 175.900 0.013 0.000 1.168 20 Y CA 0.165 58.272 58.100 0.011 0.000 1.250 20 Y CB 0.346 38.808 38.460 0.004 0.000 1.130 20 Y HN -0.732 7.525 8.280 0.261 0.179 0.526 21 L N -1.669 119.622 121.223 0.113 0.000 2.580 21 L HA 0.216 4.607 4.340 0.085 0.000 0.266 21 L C -1.939 174.955 176.870 0.040 0.000 0.955 21 L CA -0.321 54.566 54.840 0.080 0.000 0.886 21 L CB 2.474 44.581 42.059 0.080 0.000 1.263 21 L HN -0.171 7.926 8.230 0.072 0.177 0.406 22 K N 0.221 120.640 120.400 0.031 0.000 4.592 22 K HA 0.089 4.416 4.320 0.011 0.000 0.582 22 K C -1.183 175.424 176.600 0.012 0.000 1.008 22 K CA -0.219 56.076 56.287 0.013 0.000 0.914 22 K CB 2.475 34.977 32.500 0.002 0.000 1.725 22 K HN 0.270 8.544 8.250 0.039 0.000 0.767 23 K N -1.049 119.354 120.400 0.005 0.000 3.230 23 K HA -0.330 3.991 4.320 0.001 0.000 0.285 23 K C -1.749 174.856 176.600 0.009 0.000 1.196 23 K CA 0.973 57.263 56.287 0.005 0.000 0.838 23 K CB -1.039 31.464 32.500 0.004 0.000 1.262 23 K HN 0.519 8.770 8.250 0.000 0.000 0.492 24 D N -4.635 115.771 120.400 0.010 0.000 2.733 24 D HA -0.371 4.399 4.640 0.012 -0.122 0.232 24 D C -0.953 175.357 176.300 0.017 0.000 1.161 24 D CA 1.307 55.314 54.000 0.012 0.000 0.653 24 D CB -1.500 39.304 40.800 0.007 0.000 1.052 24 D HN 0.132 8.484 8.370 0.007 0.022 0.424 25 K N -2.018 118.397 120.400 0.024 0.000 2.139 25 K HA 0.337 4.672 4.320 0.026 0.000 0.243 25 K C -1.794 174.831 176.600 0.043 0.000 0.983 25 K CA -2.169 54.137 56.287 0.032 0.000 0.890 25 K CB 0.987 33.508 32.500 0.035 0.000 1.090 25 K HN -0.643 7.616 8.250 0.025 0.006 0.445 26 P HA 0.358 4.811 4.420 0.054 0.000 0.274 26 P C -1.012 176.336 177.300 0.080 0.000 1.231 26 P CA -0.559 62.576 63.100 0.059 0.000 0.790 26 P CB 0.802 32.533 31.700 0.053 0.000 0.951 27 T N 1.985 116.590 114.554 0.085 0.000 2.876 27 T HA 0.483 5.047 4.350 0.114 -0.145 0.289 27 T C -1.958 172.809 174.700 0.112 0.000 1.014 27 T CA -0.249 61.910 62.100 0.098 0.000 0.986 27 T CB 3.138 72.054 68.868 0.080 0.000 1.021 27 T HN 0.270 8.557 8.240 0.077 0.000 0.458 28 L N 6.290 127.594 121.223 0.134 0.000 2.381 28 L HA 0.877 5.501 4.340 0.181 -0.175 0.274 28 L C -2.618 174.318 176.870 0.110 0.000 0.988 28 L CA -1.342 53.610 54.840 0.187 0.000 0.824 28 L CB 4.071 46.309 42.059 0.298 0.000 1.263 28 L HN 1.208 9.403 8.230 0.131 0.114 0.410 29 I N 5.164 125.768 120.570 0.056 0.000 2.562 29 I HA 0.777 5.023 4.170 -0.243 -0.222 0.301 29 I C -1.504 174.416 176.117 -0.329 0.000 1.003 29 I CA -1.599 59.577 61.300 -0.208 0.000 1.127 29 I CB 3.203 41.002 38.000 -0.335 0.000 1.304 29 I HN 1.169 9.339 8.210 0.128 0.117 0.446 30 K N 5.266 125.264 120.400 -0.670 0.000 2.578 30 K HA 0.705 4.700 4.320 -0.929 -0.232 0.250 30 K C -1.139 175.017 176.600 -0.740 0.000 0.955 30 K CA -1.904 53.798 56.287 -0.974 0.000 0.825 30 K CB 2.328 33.837 32.500 -1.651 0.000 1.151 30 K HN 0.117 7.985 8.250 -0.636 0.000 0.432 31 F N 7.432 127.110 119.950 -0.454 0.000 2.396 31 F HA 0.813 5.309 4.527 -0.493 -0.265 0.343 31 F C -0.214 175.271 175.800 -0.525 0.000 1.104 31 F CA -0.625 57.068 58.000 -0.512 0.000 1.161 31 F CB 1.734 40.485 39.000 -0.414 0.000 1.146 31 F HN 0.863 9.040 8.300 -0.014 0.115 0.522 32 W N -0.547 120.292 121.300 -0.769 0.000 3.038 32 W HA 0.532 4.890 4.660 -0.504 0.000 0.347 32 W C -3.085 172.980 176.519 -0.758 0.000 1.219 32 W CA -2.355 54.604 57.345 -0.642 0.000 1.142 32 W CB 2.806 31.971 29.460 -0.492 0.000 1.484 32 W HN -0.050 7.636 8.180 -0.824 0.000 0.586 33 A N -2.208 120.226 122.820 -0.644 0.000 2.475 33 A HA 0.278 3.960 4.320 -1.064 0.000 0.301 33 A C -0.128 176.992 177.584 -0.773 0.000 1.059 33 A CA -0.817 50.597 52.037 -1.037 0.000 0.710 33 A CB 2.981 20.927 19.000 -1.757 0.000 1.288 33 A HN -0.154 7.815 8.150 -0.302 0.000 0.408 34 S N 1.825 117.106 115.700 -0.699 0.000 2.383 34 S HA -0.157 4.067 4.470 -0.411 0.000 0.227 34 S C 0.451 174.998 174.600 -0.090 0.000 1.026 34 S CA 3.016 60.927 58.200 -0.482 0.000 0.981 34 S CB 0.358 63.124 63.200 -0.723 0.000 0.818 34 S HN 0.526 8.797 8.310 -0.677 -0.367 0.472 35 W N -4.663 116.759 121.300 0.203 0.000 2.611 35 W HA -0.103 4.761 4.660 0.340 0.000 0.251 35 W C -0.477 176.148 176.519 0.177 0.000 1.265 35 W CA -0.950 56.542 57.345 0.245 0.000 1.295 35 W CB -0.542 29.041 29.460 0.205 0.000 1.129 35 W HN -0.873 7.216 8.180 -0.458 -0.184 0.630 36 C N 3.683 122.917 119.300 -0.109 0.000 2.281 36 C HA 0.361 5.022 4.460 0.335 0.000 0.336 36 C C -0.523 174.498 174.990 0.052 0.000 1.217 36 C CA -3.246 55.761 59.018 -0.018 0.000 1.730 36 C CB 2.188 29.696 27.740 -0.386 0.000 2.338 36 C HN -0.693 7.048 8.230 -0.591 0.134 0.521 37 P HA -0.053 4.419 4.420 0.088 0.000 0.214 37 P C 0.903 178.231 177.300 0.045 0.000 1.162 37 P CA 2.202 65.359 63.100 0.096 0.000 0.871 37 P CB 0.235 32.007 31.700 0.119 0.000 0.783 38 L N -3.785 117.474 121.223 0.060 0.000 2.081 38 L HA -0.174 4.179 4.340 0.023 0.000 0.212 38 L C 1.903 178.768 176.870 -0.008 0.000 1.080 38 L CA 2.978 57.839 54.840 0.036 0.000 0.754 38 L CB -1.395 40.705 42.059 0.069 0.000 0.893 38 L HN -0.015 8.272 8.230 0.095 0.000 0.433 39 C N -2.233 117.063 119.300 -0.008 0.000 2.489 39 C HA -0.428 3.993 4.460 -0.065 0.000 0.279 39 C C 1.775 176.681 174.990 -0.140 0.000 1.266 39 C CA 4.314 63.301 59.018 -0.051 0.000 1.707 39 C CB -0.634 27.111 27.740 0.009 0.000 2.059 39 C HN -0.699 7.529 8.230 0.016 0.010 0.481 40 L N -0.828 120.344 121.223 -0.085 0.000 2.013 40 L HA -0.493 3.694 4.340 -0.254 0.000 0.212 40 L C 2.002 178.762 176.870 -0.184 0.000 1.073 40 L CA 3.565 58.317 54.840 -0.147 0.000 0.753 40 L CB -0.408 41.620 42.059 -0.052 0.000 0.890 40 L HN -0.385 7.769 8.230 -0.022 0.063 0.432 41 S N -3.652 111.977 115.700 -0.118 0.000 2.447 41 S HA -0.311 4.088 4.470 -0.119 0.000 0.233 41 S C 2.373 176.864 174.600 -0.180 0.000 1.006 41 S CA 2.810 60.939 58.200 -0.119 0.000 0.957 41 S CB -0.100 63.061 63.200 -0.064 0.000 0.773 41 S HN 0.393 8.554 8.310 -0.071 0.106 0.507 42 E N 2.363 122.437 120.200 -0.209 0.000 2.216 42 E HA -0.118 4.059 4.350 -0.289 0.000 0.192 42 E C 2.014 178.383 176.600 -0.385 0.000 0.988 42 E CA 1.817 58.048 56.400 -0.281 0.000 0.834 42 E CB -0.153 29.420 29.700 -0.211 0.000 0.772 42 E HN -0.570 7.508 8.360 -0.178 0.175 0.479 43 L N -0.105 120.864 121.223 -0.423 0.000 1.997 43 L HA -0.519 3.459 4.340 -0.604 0.000 0.216 43 L C 2.085 178.736 176.870 -0.365 0.000 1.074 43 L CA 3.566 58.103 54.840 -0.506 0.000 0.763 43 L CB -0.913 40.785 42.059 -0.602 0.000 0.890 43 L HN 0.456 8.314 8.230 -0.397 0.134 0.434 44 G N -3.891 104.736 108.800 -0.287 0.000 2.469 44 G HA2 -0.509 3.360 3.960 -0.153 0.000 0.219 44 G HA3 -0.509 3.351 3.960 -0.167 0.000 0.219 44 G C 1.105 175.858 174.900 -0.245 0.000 1.150 44 G CA 2.008 46.985 45.100 -0.204 0.000 0.763 44 G HN -0.188 7.938 8.290 -0.274 0.000 0.561 45 Q N 0.825 120.398 119.800 -0.378 0.000 2.172 45 Q HA -0.203 3.869 4.340 -0.448 0.000 0.200 45 Q C 2.638 178.132 176.000 -0.842 0.000 0.964 45 Q CA 2.951 58.369 55.803 -0.642 0.000 0.855 45 Q CB 0.001 28.247 28.738 -0.819 0.000 0.918 45 Q HN -0.407 7.559 8.270 -0.369 0.082 0.444 46 T N 2.540 116.750 114.554 -0.574 0.000 2.985 46 T HA -0.351 3.824 4.350 -0.291 0.000 0.266 46 T C 1.725 176.302 174.700 -0.206 0.000 1.076 46 T CA 4.659 66.545 62.100 -0.357 0.000 1.135 46 T CB -0.055 68.608 68.868 -0.340 0.000 0.890 46 T HN 0.498 8.204 8.240 -0.499 0.235 0.480 47 E N 1.629 121.709 120.200 -0.200 0.000 2.072 47 E HA -0.246 4.047 4.350 -0.095 0.000 0.190 47 E C 1.434 178.025 176.600 -0.015 0.000 0.982 47 E CA 2.663 59.007 56.400 -0.094 0.000 0.803 47 E CB 0.030 29.691 29.700 -0.065 0.000 0.755 47 E HN 0.359 8.346 8.360 -0.251 0.222 0.453 48 K N -2.913 117.486 120.400 -0.002 0.000 2.167 48 K HA -0.102 4.268 4.320 0.083 0.000 0.203 48 K C 2.560 179.301 176.600 0.236 0.000 1.052 48 K CA 2.140 58.487 56.287 0.100 0.000 0.956 48 K CB -0.112 32.449 32.500 0.102 0.000 0.735 48 K HN -0.506 7.697 8.250 -0.078 0.000 0.451 49 W N 0.696 121.953 121.300 -0.072 0.000 2.374 49 W HA -0.130 4.596 4.660 0.109 0.000 0.288 49 W C 2.247 178.592 176.519 -0.290 0.000 1.218 49 W CA 1.260 58.518 57.345 -0.145 0.000 1.245 49 W CB -0.949 28.303 29.460 -0.346 0.000 1.126 49 W HN 0.018 8.102 8.180 0.146 0.184 0.545 50 A N -3.582 119.225 122.820 -0.022 0.000 2.206 50 A HA -0.115 4.147 4.320 -0.097 0.000 0.211 50 A C 0.191 177.824 177.584 0.081 0.000 1.158 50 A CA 1.728 53.750 52.037 -0.024 0.000 0.761 50 A CB -0.838 18.150 19.000 -0.020 0.000 0.801 50 A HN -0.500 7.533 8.150 0.008 0.121 0.473 51 Q N -4.636 115.230 119.800 0.110 0.000 2.282 51 Q HA 0.032 4.426 4.340 0.090 0.000 0.206 51 Q C -0.826 175.253 176.000 0.132 0.000 0.878 51 Q CA -0.314 55.553 55.803 0.106 0.000 0.944 51 Q CB 1.232 30.019 28.738 0.081 0.000 1.100 51 Q HN -0.463 7.660 8.270 0.129 0.224 0.509 52 D N 0.887 121.408 120.400 0.200 0.000 2.351 52 D HA -0.017 4.707 4.640 0.139 0.000 0.251 52 D C 0.355 176.749 176.300 0.157 0.000 1.137 52 D CA -0.150 53.967 54.000 0.196 0.000 0.879 52 D CB 1.821 42.798 40.800 0.294 0.000 1.181 52 D HN -0.745 7.587 8.370 0.244 0.184 0.448 53 A N 8.244 131.112 122.820 0.081 0.000 1.892 53 A HA -0.399 3.956 4.320 0.059 0.000 0.218 53 A C 1.943 179.545 177.584 0.030 0.000 1.188 53 A CA 3.530 55.596 52.037 0.048 0.000 0.631 53 A CB -0.298 18.713 19.000 0.019 0.000 0.822 53 A HN 0.635 8.823 8.150 0.063 0.000 0.447 54 K N -1.791 118.595 120.400 -0.023 0.000 2.074 54 K HA -0.336 3.922 4.320 -0.102 0.000 0.209 54 K C 2.236 178.764 176.600 -0.119 0.000 1.048 54 K CA 2.966 59.181 56.287 -0.120 0.000 0.926 54 K CB -0.262 32.099 32.500 -0.232 0.000 0.713 54 K HN 0.261 8.809 8.250 -0.025 -0.314 0.444 55 F N -2.615 117.306 119.950 -0.048 0.000 2.234 55 F HA -0.031 4.474 4.527 -0.036 0.000 0.296 55 F C 1.969 177.781 175.800 0.020 0.000 1.089 55 F CA 2.212 60.202 58.000 -0.017 0.000 1.343 55 F CB 0.041 39.049 39.000 0.013 0.000 1.040 55 F HN -0.913 7.649 8.300 0.157 -0.168 0.498 56 S N 0.717 116.546 115.700 0.215 0.000 2.380 56 S HA -0.380 4.181 4.470 0.151 0.000 0.229 56 S C 1.384 176.045 174.600 0.102 0.000 1.043 56 S CA 3.327 61.609 58.200 0.137 0.000 1.038 56 S CB -0.471 62.782 63.200 0.089 0.000 0.872 56 S HN 0.549 8.764 8.310 0.199 0.214 0.456 57 S N 0.495 116.236 115.700 0.069 0.000 2.399 57 S HA -0.301 4.188 4.470 0.031 0.000 0.235 57 S C -0.227 174.410 174.600 0.061 0.000 1.063 57 S CA 2.222 60.447 58.200 0.041 0.000 1.070 57 S CB 0.426 63.629 63.200 0.005 0.000 0.904 57 S HN -0.602 7.744 8.310 0.055 -0.003 0.456 58 A N -2.975 119.904 122.820 0.099 0.000 2.313 58 A HA 0.184 4.557 4.320 0.088 0.000 0.323 58 A C -2.089 175.590 177.584 0.158 0.000 1.133 58 A CA -1.485 50.623 52.037 0.117 0.000 0.847 58 A CB 2.849 21.922 19.000 0.121 0.000 1.308 58 A HN -0.312 7.811 8.150 0.124 0.101 0.475 59 N N -1.267 117.522 118.700 0.149 0.000 2.444 59 N HA 0.113 4.962 4.740 0.182 0.000 0.271 59 N C -1.318 174.295 175.510 0.171 0.000 1.069 59 N CA -0.612 52.541 53.050 0.173 0.000 0.965 59 N CB 1.098 39.689 38.487 0.173 0.000 1.092 59 N HN 0.189 8.535 8.380 0.128 0.111 0.476 60 L N 5.024 126.340 121.223 0.156 0.000 2.333 60 L HA 0.640 5.209 4.340 0.120 -0.158 0.280 60 L C -1.956 174.890 176.870 -0.041 0.000 1.004 60 L CA -0.815 54.074 54.840 0.082 0.000 0.820 60 L CB 2.159 44.227 42.059 0.015 0.000 1.247 60 L HN 0.422 8.761 8.230 0.181 0.000 0.416 61 I N -1.361 119.129 120.570 -0.134 0.000 3.093 61 I HA 0.523 4.486 4.170 -0.344 0.000 0.308 61 I C -2.556 173.361 176.117 -0.333 0.000 1.303 61 I CA -1.873 59.238 61.300 -0.314 0.000 0.975 61 I CB 4.113 41.830 38.000 -0.472 0.000 1.286 61 I HN 0.546 8.710 8.210 -0.078 0.000 0.459 62 T N -0.642 113.697 114.554 -0.358 0.000 2.940 62 T HA 0.557 4.783 4.350 -0.461 -0.152 0.288 62 T C -0.953 173.554 174.700 -0.322 0.000 1.033 62 T CA -2.584 59.308 62.100 -0.345 0.000 1.033 62 T CB 2.358 71.047 68.868 -0.297 0.000 1.079 62 T HN -0.137 7.891 8.240 -0.353 0.000 0.496 63 V N 1.592 121.238 119.914 -0.446 0.000 2.735 63 V HA 0.653 4.775 4.120 -0.366 -0.222 0.310 63 V C -1.936 173.836 176.094 -0.537 0.000 1.061 63 V CA -1.496 60.503 62.300 -0.500 0.000 0.913 63 V CB 4.162 35.542 31.823 -0.738 0.000 1.005 63 V HN 0.644 8.409 8.190 -0.518 0.114 0.428 64 A N 5.441 127.929 122.820 -0.553 0.000 2.414 64 A HA 0.558 4.340 4.320 -0.896 0.000 0.306 64 A C -2.100 175.134 177.584 -0.584 0.000 1.054 64 A CA -1.420 50.127 52.037 -0.817 0.000 0.724 64 A CB 3.977 22.200 19.000 -1.296 0.000 1.267 64 A HN 1.073 8.868 8.150 -0.437 0.092 0.418 65 S N 2.140 117.568 115.700 -0.454 0.000 2.520 65 S HA 0.889 5.362 4.470 -0.313 -0.190 0.324 65 S C -1.805 172.695 174.600 -0.166 0.000 1.069 65 S CA -3.006 55.033 58.200 -0.269 0.000 1.121 65 S CB 0.741 63.755 63.200 -0.310 0.000 0.971 65 S HN 0.577 8.633 8.310 -0.423 0.000 0.463 66 P HA 0.262 4.806 4.420 -0.171 -0.227 0.280 66 P C 0.677 177.993 177.300 0.026 0.000 1.244 66 P CA -0.520 62.497 63.100 -0.138 0.000 0.784 66 P CB 0.254 31.869 31.700 -0.142 0.000 0.913 67 G N 1.644 110.483 108.800 0.064 0.000 2.175 67 G HA2 -0.451 3.590 3.960 0.050 0.000 0.265 67 G HA3 -0.451 3.539 3.960 0.049 0.000 0.265 67 G C -1.408 173.554 174.900 0.105 0.000 0.979 67 G CA 0.688 45.828 45.100 0.068 0.000 0.663 67 G HN 0.288 8.491 8.290 0.065 0.127 0.533 68 F N 1.724 121.672 119.950 -0.005 0.000 2.493 68 F HA 0.244 4.762 4.527 -0.014 0.000 0.329 68 F C -0.866 174.997 175.800 0.104 0.000 1.126 68 F CA -1.488 56.522 58.000 0.017 0.000 0.937 68 F CB 1.806 40.812 39.000 0.010 0.000 1.146 68 F HN -0.823 7.563 8.300 0.260 0.070 0.442 69 L N 7.937 128.927 121.223 -0.387 0.000 3.981 69 L HA -0.301 3.882 4.340 -0.261 0.000 0.403 69 L C -1.570 175.445 176.870 0.242 0.000 1.192 69 L CA 0.623 55.394 54.840 -0.116 0.000 0.910 69 L CB -1.641 40.462 42.059 0.074 0.000 2.088 69 L HN 0.775 8.630 8.230 -0.625 0.000 0.769 70 H N -6.465 112.583 119.070 -0.037 0.000 3.211 70 H HA -0.325 4.220 4.556 -0.018 0.000 0.240 70 H C -1.144 174.316 175.328 0.220 0.000 1.148 70 H CA 1.295 57.334 56.048 -0.015 0.000 1.160 70 H CB -1.007 28.625 29.762 -0.218 0.000 1.232 70 H HN 0.214 8.413 8.280 -0.135 0.000 0.321 71 E N -0.793 119.675 120.200 0.448 0.000 2.343 71 E HA 0.030 4.849 4.350 0.782 0.000 0.269 71 E C 0.456 177.221 176.600 0.276 0.000 1.047 71 E CA -0.587 56.100 56.400 0.478 0.000 0.874 71 E CB 0.875 30.761 29.700 0.309 0.000 1.033 71 E HN -0.782 7.615 8.360 0.362 0.180 0.409 72 K N 2.265 122.860 120.400 0.325 0.000 2.606 72 K HA -0.299 4.193 4.320 0.286 0.000 0.279 72 K C 0.487 177.195 176.600 0.181 0.000 0.961 72 K CA 1.422 57.897 56.287 0.313 0.000 1.002 72 K CB 0.370 33.185 32.500 0.525 0.000 0.871 72 K HN 0.252 8.748 8.250 0.409 0.000 0.508 73 K N 1.302 121.801 120.400 0.165 0.000 2.120 73 K HA -0.140 4.325 4.320 0.068 -0.104 0.245 73 K C -0.601 176.074 176.600 0.125 0.000 1.024 73 K CA 0.264 56.614 56.287 0.105 0.000 0.906 73 K CB 1.292 33.843 32.500 0.083 0.000 1.051 73 K HN 0.386 8.742 8.250 0.178 0.000 0.491 74 D N -1.300 119.145 120.400 0.074 0.000 2.399 74 D HA -0.264 4.437 4.640 0.100 0.000 0.241 74 D C 0.979 177.356 176.300 0.129 0.000 1.133 74 D CA 2.320 56.373 54.000 0.089 0.000 0.890 74 D CB 0.666 41.491 40.800 0.042 0.000 1.201 74 D HN 0.025 8.424 8.370 0.047 0.000 0.432 75 G N 6.223 115.123 108.800 0.167 0.000 2.640 75 G HA2 -0.458 3.729 3.960 0.134 0.000 0.226 75 G HA3 -0.458 3.566 3.960 0.106 0.000 0.226 75 G C 0.839 175.838 174.900 0.165 0.000 1.222 75 G CA 1.468 46.653 45.100 0.142 0.000 0.729 75 G HN 0.199 8.735 8.290 0.205 -0.123 0.516 76 D N 3.277 123.787 120.400 0.184 0.000 2.234 76 D HA -0.007 4.721 4.640 0.146 0.000 0.205 76 D C 1.536 178.018 176.300 0.302 0.000 0.962 76 D CA 2.335 56.452 54.000 0.195 0.000 0.855 76 D CB 0.113 41.015 40.800 0.169 0.000 0.951 76 D HN -0.419 7.966 8.370 0.174 0.089 0.500 77 F N 0.827 120.884 119.950 0.178 0.000 2.118 77 F HA -0.295 4.448 4.527 0.360 0.000 0.293 77 F C 0.144 176.065 175.800 0.201 0.000 1.102 77 F CA 3.824 61.943 58.000 0.199 0.000 1.247 77 F CB 0.187 39.212 39.000 0.042 0.000 1.017 77 F HN -0.372 8.167 8.300 0.423 0.015 0.475 78 Q N -1.193 118.727 119.800 0.199 0.000 2.197 78 Q HA -0.472 3.839 4.340 -0.049 0.000 0.207 78 Q C 2.133 178.159 176.000 0.043 0.000 0.984 78 Q CA 3.114 58.978 55.803 0.103 0.000 0.869 78 Q CB -1.033 27.854 28.738 0.248 0.000 0.906 78 Q HN 0.501 9.078 8.270 0.512 0.000 0.426 79 K N -0.145 120.309 120.400 0.089 0.000 2.103 79 K HA -0.300 4.043 4.320 0.039 0.000 0.204 79 K C 2.170 178.837 176.600 0.112 0.000 1.052 79 K CA 3.658 59.992 56.287 0.078 0.000 0.945 79 K CB -0.186 32.367 32.500 0.089 0.000 0.722 79 K HN -0.618 7.705 8.250 0.140 0.011 0.443 80 W N -1.107 120.144 121.300 -0.082 0.000 2.354 80 W HA -0.318 4.311 4.660 -0.053 0.000 0.315 80 W C 2.097 178.550 176.519 -0.109 0.000 1.206 80 W CA 1.407 58.704 57.345 -0.079 0.000 1.290 80 W CB -0.487 28.945 29.460 -0.047 0.000 1.152 80 W HN -0.912 7.321 8.180 0.255 0.099 0.489 81 Y N 0.859 120.951 120.300 -0.347 0.000 2.352 81 Y HA -0.434 3.837 4.550 -0.465 0.000 0.292 81 Y C 1.688 177.462 175.900 -0.211 0.000 1.136 81 Y CA 2.536 60.374 58.100 -0.438 0.000 1.227 81 Y CB -0.569 37.478 38.460 -0.687 0.000 0.991 81 Y HN 0.860 8.863 8.280 -0.278 0.110 0.545 82 A N -1.726 120.867 122.820 -0.378 0.000 2.076 82 A HA -0.272 3.674 4.320 -0.623 0.000 0.220 82 A C 0.636 178.037 177.584 -0.305 0.000 1.160 82 A CA 1.929 53.731 52.037 -0.391 0.000 0.653 82 A CB -0.567 18.346 19.000 -0.145 0.000 0.801 82 A HN -0.191 7.643 8.150 -0.152 0.225 0.455 83 G N -3.422 105.268 108.800 -0.184 0.000 3.434 83 G HA2 0.204 4.089 3.960 -0.125 0.000 0.258 83 G HA3 0.204 4.150 3.960 -0.024 0.000 0.258 83 G C -0.311 174.506 174.900 -0.139 0.000 1.128 83 G CA -0.860 44.174 45.100 -0.110 0.000 0.792 83 G HN -0.580 7.487 8.290 -0.107 0.158 0.539 84 L N -1.172 119.891 121.223 -0.267 0.000 2.350 84 L HA 0.172 4.387 4.340 -0.207 0.000 0.260 84 L C -2.160 174.488 176.870 -0.370 0.000 1.015 84 L CA -0.696 53.993 54.840 -0.252 0.000 0.821 84 L CB 2.709 44.679 42.059 -0.149 0.000 1.370 84 L HN -0.204 7.575 8.230 -0.427 0.195 0.416 85 N N -4.992 113.493 118.700 -0.358 0.000 6.461 85 N HA -0.401 4.061 4.740 -0.464 0.000 0.395 85 N C -1.786 173.432 175.510 -0.486 0.000 0.932 85 N CA 1.958 54.770 53.050 -0.396 0.000 1.356 85 N CB -0.204 38.176 38.487 -0.179 0.000 0.799 85 N HN -0.093 8.092 8.380 -0.325 0.000 0.402 86 Y N -1.124 119.107 120.300 -0.114 0.000 2.567 86 Y HA 0.240 4.723 4.550 -0.112 0.000 0.333 86 Y C -0.935 174.913 175.900 -0.087 0.000 1.106 86 Y CA -2.033 56.008 58.100 -0.098 0.000 1.157 86 Y CB 0.741 39.163 38.460 -0.065 0.000 1.277 86 Y HN -0.439 8.176 8.280 -0.032 -0.354 0.490 87 P HA 0.090 4.529 4.420 0.033 0.000 0.237 87 P C -1.868 175.477 177.300 0.075 0.000 1.723 87 P CA 0.195 63.329 63.100 0.057 0.000 0.882 87 P CB -1.477 30.244 31.700 0.034 0.000 1.810 88 K N -3.335 117.123 120.400 0.095 0.000 2.586 88 K HA 0.216 4.584 4.320 0.079 0.000 0.198 88 K C -1.203 175.447 176.600 0.084 0.000 1.170 88 K CA -0.738 55.597 56.287 0.081 0.000 1.069 88 K CB 2.641 35.170 32.500 0.049 0.000 0.944 88 K HN 0.181 8.557 8.250 0.115 -0.057 0.572 89 L N 0.458 121.731 121.223 0.084 0.000 2.322 89 L HA 0.481 4.828 4.340 0.010 0.000 0.281 89 L C -2.855 174.034 176.870 0.033 0.000 1.014 89 L CA -3.322 51.536 54.840 0.031 0.000 0.815 89 L CB 1.913 43.961 42.059 -0.019 0.000 1.247 89 L HN -0.848 7.390 8.230 0.100 0.052 0.421 90 P HA 0.091 4.417 4.420 -0.156 0.000 0.276 90 P C -1.940 175.213 177.300 -0.245 0.000 1.243 90 P CA -0.591 62.372 63.100 -0.229 0.000 0.768 90 P CB 0.399 31.801 31.700 -0.496 0.000 0.856 91 V N 3.973 123.785 119.914 -0.171 0.000 2.569 91 V HA 0.646 4.681 4.120 -0.141 0.000 0.301 91 V C -1.094 174.940 176.094 -0.099 0.000 1.044 91 V CA -1.416 60.808 62.300 -0.127 0.000 0.874 91 V CB 3.365 35.080 31.823 -0.179 0.000 1.002 91 V HN 0.159 8.278 8.190 -0.117 0.000 0.424 92 V N 8.182 128.012 119.914 -0.140 0.000 2.495 92 V HA 0.233 4.299 4.120 -0.091 0.000 0.298 92 V C -1.305 174.689 176.094 -0.167 0.000 1.031 92 V CA -1.614 60.599 62.300 -0.145 0.000 0.871 92 V CB 2.554 34.256 31.823 -0.201 0.000 0.988 92 V HN 1.042 9.025 8.190 -0.152 0.116 0.432 93 T N 3.912 118.391 114.554 -0.125 0.000 2.791 93 T HA 0.645 5.011 4.350 -0.313 -0.204 0.288 93 T C -1.046 173.562 174.700 -0.153 0.000 0.999 93 T CA -2.092 59.895 62.100 -0.187 0.000 0.952 93 T CB 1.219 70.023 68.868 -0.108 0.000 0.938 93 T HN 0.282 8.480 8.240 -0.070 0.000 0.444 94 D N 5.576 125.860 120.400 -0.193 0.000 2.414 94 D HA 0.186 4.763 4.640 -0.104 0.000 0.232 94 D C -0.961 175.249 176.300 -0.149 0.000 1.070 94 D CA -2.516 51.397 54.000 -0.144 0.000 0.839 94 D CB 2.045 42.762 40.800 -0.139 0.000 1.079 94 D HN 0.561 8.776 8.370 -0.259 0.000 0.521 95 N N 7.490 126.132 118.700 -0.096 0.000 2.417 95 N HA -0.281 4.414 4.740 -0.075 0.000 0.272 95 N C 0.498 175.971 175.510 -0.061 0.000 1.304 95 N CA 1.683 54.693 53.050 -0.067 0.000 0.906 95 N CB -0.189 38.278 38.487 -0.033 0.000 1.135 95 N HN 0.453 8.789 8.380 -0.074 0.000 0.483 96 G N 4.114 112.886 108.800 -0.047 0.000 2.253 96 G HA2 -0.319 3.728 3.960 0.144 0.000 0.251 96 G HA3 -0.319 3.651 3.960 0.016 0.000 0.251 96 G C -0.343 174.413 174.900 -0.240 0.000 0.998 96 G CA -0.142 44.955 45.100 -0.004 0.000 0.621 96 G HN 0.122 8.392 8.290 -0.033 0.000 0.524 97 G N 0.118 108.736 108.800 -0.303 0.000 2.415 97 G HA2 -0.383 3.552 3.960 -0.266 0.000 0.283 97 G HA3 -0.383 3.133 3.960 -0.739 0.000 0.283 97 G C 0.695 175.438 174.900 -0.262 0.000 1.014 97 G CA 0.032 44.889 45.100 -0.405 0.000 1.323 97 G HN -0.067 7.962 8.290 -0.204 0.139 0.502 98 T N 4.169 118.647 114.554 -0.126 0.000 2.788 98 T HA -0.411 3.908 4.350 -0.051 0.000 0.268 98 T C 1.449 176.127 174.700 -0.037 0.000 1.044 98 T CA 4.474 66.537 62.100 -0.061 0.000 1.139 98 T CB -0.070 68.777 68.868 -0.034 0.000 0.867 98 T HN 0.186 8.795 8.240 -0.108 -0.434 0.454 99 I N -0.032 120.527 120.570 -0.018 0.000 2.353 99 I HA -0.261 3.933 4.170 0.040 0.000 0.248 99 I C 1.576 177.716 176.117 0.037 0.000 1.119 99 I CA 3.713 65.042 61.300 0.048 0.000 1.417 99 I CB -0.175 37.887 38.000 0.102 0.000 1.078 99 I HN -0.595 7.815 8.210 -0.030 -0.219 0.421 100 A N -1.109 121.690 122.820 -0.036 0.000 1.929 100 A HA -0.278 3.864 4.320 -0.296 0.000 0.216 100 A C 2.056 179.558 177.584 -0.137 0.000 1.176 100 A CA 3.112 55.028 52.037 -0.202 0.000 0.628 100 A CB -0.803 17.988 19.000 -0.349 0.000 0.816 100 A HN -0.044 7.982 8.150 -0.064 0.086 0.444 101 Q N -2.150 117.586 119.800 -0.108 0.000 2.187 101 Q HA -0.195 4.199 4.340 0.090 0.000 0.199 101 Q C 2.867 178.874 176.000 0.012 0.000 0.957 101 Q CA 2.815 58.628 55.803 0.016 0.000 0.857 101 Q CB 0.125 28.895 28.738 0.054 0.000 0.929 101 Q HN 0.676 8.654 8.270 -0.160 0.196 0.453 102 S N 0.783 116.482 115.700 -0.002 0.000 2.382 102 S HA -0.210 4.268 4.470 0.014 0.000 0.228 102 S C 1.178 175.785 174.600 0.012 0.000 1.027 102 S CA 2.886 61.092 58.200 0.011 0.000 0.991 102 S CB 0.019 63.228 63.200 0.016 0.000 0.823 102 S HN 0.063 8.161 8.310 -0.017 0.202 0.469 103 L N -2.040 119.185 121.223 0.002 0.000 2.591 103 L HA 0.103 4.452 4.340 0.015 0.000 0.228 103 L C -1.160 175.701 176.870 -0.015 0.000 1.133 103 L CA -0.545 54.295 54.840 0.000 0.000 0.880 103 L CB 0.338 42.400 42.059 0.006 0.000 1.033 103 L HN -0.589 7.635 8.230 -0.009 0.000 0.450 104 N N -2.506 116.187 118.700 -0.011 0.000 2.725 104 N HA -0.381 4.439 4.740 0.022 -0.067 0.251 104 N C -0.489 175.003 175.510 -0.030 0.000 1.031 104 N CA 1.202 54.251 53.050 -0.002 0.000 0.720 104 N CB -1.226 37.262 38.487 0.001 0.000 0.930 104 N HN -0.579 7.650 8.380 -0.004 0.149 0.543 105 I N -2.191 118.336 120.570 -0.072 0.000 2.404 105 I HA -0.103 4.001 4.170 -0.110 0.000 0.231 105 I C 0.714 176.765 176.117 -0.110 0.000 1.064 105 I CA 2.689 63.904 61.300 -0.141 0.000 1.383 105 I CB 0.446 38.239 38.000 -0.345 0.000 1.171 105 I HN 0.616 8.661 8.210 -0.080 0.117 0.422 106 S N -5.327 110.338 115.700 -0.058 0.000 3.533 106 S HA -0.369 4.255 4.470 0.257 0.000 0.347 106 S C -0.969 173.437 174.600 -0.323 0.000 1.101 106 S CA 0.997 59.174 58.200 -0.039 0.000 1.009 106 S CB -1.050 62.131 63.200 -0.032 0.000 0.916 106 S HN 0.160 8.448 8.310 -0.036 0.000 0.496 107 V N -1.212 118.420 119.914 -0.471 0.000 2.777 107 V HA 0.115 4.046 4.120 -0.315 0.000 0.306 107 V C -2.666 173.298 176.094 -0.216 0.000 1.112 107 V CA -0.593 61.510 62.300 -0.329 0.000 0.917 107 V CB 1.823 33.580 31.823 -0.110 0.000 1.018 107 V HN -0.676 7.216 8.190 -0.471 0.016 0.426 108 Y N 4.431 124.817 120.300 0.144 0.000 2.545 108 Y HA 0.397 5.068 4.550 0.080 -0.072 0.348 108 Y C -1.605 174.377 175.900 0.136 0.000 1.002 108 Y CA -4.080 54.086 58.100 0.111 0.000 1.039 108 Y CB 0.686 39.180 38.460 0.057 0.000 1.271 108 Y HN -0.056 8.277 8.280 0.089 0.000 0.467 109 P HA 0.369 5.089 4.420 0.270 -0.139 0.277 109 P C -1.609 175.857 177.300 0.276 0.000 1.271 109 P CA -0.760 62.486 63.100 0.244 0.000 0.795 109 P CB 1.827 33.607 31.700 0.133 0.000 1.101 110 S N -2.386 113.441 115.700 0.212 0.000 2.537 110 S HA 0.248 5.028 4.470 0.331 -0.111 0.271 110 S C -1.936 172.797 174.600 0.221 0.000 1.148 110 S CA 0.221 58.599 58.200 0.298 0.000 0.868 110 S CB 3.443 66.785 63.200 0.236 0.000 1.115 110 S HN -0.274 8.067 8.310 0.053 0.000 0.461 111 W N 0.804 122.306 121.300 0.336 0.000 2.736 111 W HA 0.617 5.632 4.660 0.246 -0.207 0.335 111 W C -1.784 174.901 176.519 0.277 0.000 1.059 111 W CA -1.509 55.997 57.345 0.268 0.000 1.226 111 W CB 3.883 33.456 29.460 0.189 0.000 1.416 111 W HN 0.456 8.965 8.180 0.548 0.000 0.505 112 A N 0.913 123.998 122.820 0.442 0.000 2.393 112 A HA 0.681 5.284 4.320 0.311 -0.097 0.306 112 A C -2.860 174.868 177.584 0.240 0.000 1.050 112 A CA -1.583 50.653 52.037 0.332 0.000 0.724 112 A CB 3.707 22.934 19.000 0.379 0.000 1.248 112 A HN 1.174 9.435 8.150 0.363 0.108 0.424 113 L N 3.386 124.723 121.223 0.190 0.000 2.307 113 L HA 0.778 5.339 4.340 0.154 -0.128 0.284 113 L C -2.158 174.778 176.870 0.109 0.000 1.023 113 L CA -1.650 53.277 54.840 0.144 0.000 0.810 113 L CB 3.954 46.086 42.059 0.122 0.000 1.231 113 L HN 1.124 9.352 8.230 0.180 0.110 0.423 114 I N 6.151 126.776 120.570 0.093 0.000 2.410 114 I HA 0.653 5.042 4.170 0.072 -0.176 0.286 114 I C 0.140 176.293 176.117 0.061 0.000 1.009 114 I CA -3.232 58.112 61.300 0.073 0.000 1.111 114 I CB 0.947 38.986 38.000 0.065 0.000 1.262 114 I HN 0.965 9.233 8.210 0.097 0.000 0.443 115 G N 5.683 114.514 108.800 0.052 0.000 2.902 115 G HA2 -0.194 3.791 3.960 0.041 0.000 0.240 115 G HA3 -0.194 3.788 3.960 0.037 0.000 0.240 115 G C 0.868 175.791 174.900 0.039 0.000 1.244 115 G CA 0.315 45.440 45.100 0.042 0.000 0.862 115 G HN 0.594 8.915 8.290 0.052 0.000 0.603 116 K N -0.179 120.240 120.400 0.032 0.000 2.442 116 K HA -0.257 4.200 4.320 0.034 -0.117 0.198 116 K C 0.409 177.023 176.600 0.024 0.000 1.042 116 K CA 1.872 58.176 56.287 0.029 0.000 0.958 116 K CB -0.664 31.850 32.500 0.022 0.000 0.766 116 K HN 0.406 8.673 8.250 0.028 0.000 0.474 117 D N -2.569 117.845 120.400 0.023 0.000 2.305 117 D HA -0.050 4.598 4.640 0.013 0.000 0.206 117 D C 0.499 176.812 176.300 0.022 0.000 0.974 117 D CA 1.868 55.879 54.000 0.018 0.000 0.871 117 D CB 0.791 41.601 40.800 0.018 0.000 0.947 117 D HN -0.114 8.208 8.370 0.026 0.064 0.516 118 G N -1.499 107.319 108.800 0.030 0.000 2.167 118 G HA2 -0.341 3.644 3.960 0.041 0.000 0.194 118 G HA3 -0.341 3.638 3.960 0.032 0.000 0.194 118 G C -2.472 172.452 174.900 0.039 0.000 1.027 118 G CA -0.170 44.952 45.100 0.036 0.000 0.717 118 G HN -0.307 7.841 8.290 0.034 0.163 0.501 119 D N -4.595 115.828 120.400 0.040 0.000 2.419 119 D HA 0.169 4.835 4.640 0.043 0.000 0.234 119 D C -1.026 175.304 176.300 0.050 0.000 1.014 119 D CA -2.619 51.406 54.000 0.042 0.000 0.919 119 D CB 2.935 43.756 40.800 0.035 0.000 1.366 119 D HN -0.731 7.662 8.370 0.038 0.000 0.490 120 V N 0.373 120.319 119.914 0.053 0.000 2.475 120 V HA -0.285 4.004 4.120 0.075 -0.124 0.292 120 V C -0.087 176.042 176.094 0.058 0.000 1.003 120 V CA 2.086 64.424 62.300 0.064 0.000 1.120 120 V CB -0.825 31.037 31.823 0.065 0.000 0.937 120 V HN 0.420 8.640 8.190 0.050 0.000 0.476 121 Q N 8.675 128.514 119.800 0.065 0.000 2.389 121 Q HA 0.054 4.422 4.340 0.047 0.000 0.201 121 Q C 0.077 176.113 176.000 0.060 0.000 0.956 121 Q CA 1.154 56.991 55.803 0.056 0.000 0.871 121 Q CB 3.035 31.806 28.738 0.054 0.000 0.990 121 Q HN 0.734 8.934 8.270 0.076 0.116 0.554 122 R N -1.968 118.578 120.500 0.077 0.000 2.626 122 R HA 0.326 4.708 4.340 0.070 0.000 0.274 122 R C -2.611 173.758 176.300 0.115 0.000 1.031 122 R CA -0.692 55.457 56.100 0.082 0.000 0.898 122 R CB 4.233 34.576 30.300 0.071 0.000 1.222 122 R HN -0.549 7.775 8.270 0.090 0.000 0.455 123 I N 3.970 124.607 120.570 0.112 0.000 2.441 123 I HA 0.295 4.576 4.170 0.186 0.000 0.295 123 I C -1.805 174.400 176.117 0.148 0.000 0.994 123 I CA -1.631 59.755 61.300 0.143 0.000 1.144 123 I CB 2.560 40.627 38.000 0.112 0.000 1.314 123 I HN 0.309 8.573 8.210 0.090 0.000 0.445 124 V N 8.140 128.180 119.914 0.210 0.000 2.604 124 V HA 0.360 4.572 4.120 0.153 0.000 0.305 124 V C -1.901 174.336 176.094 0.239 0.000 1.043 124 V CA -1.401 61.027 62.300 0.214 0.000 0.888 124 V CB 3.106 35.076 31.823 0.246 0.000 0.995 124 V HN 1.101 9.350 8.190 0.270 0.102 0.429 125 K N 6.020 126.530 120.400 0.182 0.000 2.339 125 K HA 0.296 4.727 4.320 0.185 0.000 0.264 125 K C -0.408 176.306 176.600 0.191 0.000 0.986 125 K CA -0.821 55.567 56.287 0.167 0.000 0.866 125 K CB 1.023 33.583 32.500 0.100 0.000 1.103 125 K HN 0.254 8.592 8.250 0.148 0.000 0.441 126 G N 6.075 115.021 108.800 0.242 0.000 2.341 126 G HA2 -0.210 3.877 3.960 0.212 0.000 0.196 126 G HA3 -0.210 3.870 3.960 0.199 0.000 0.196 126 G C -2.171 172.953 174.900 0.372 0.000 1.231 126 G CA -0.466 44.781 45.100 0.246 0.000 1.155 126 G HN -0.176 8.271 8.290 0.262 0.000 0.529 127 S N 0.157 116.050 115.700 0.321 0.000 2.634 127 S HA 0.604 5.497 4.470 0.705 0.000 0.296 127 S C -1.231 173.501 174.600 0.221 0.000 1.104 127 S CA -1.229 57.216 58.200 0.407 0.000 0.920 127 S CB 1.708 65.104 63.200 0.326 0.000 1.111 127 S HN -0.154 8.295 8.310 0.231 0.000 0.493 128 I N -2.341 118.314 120.570 0.141 0.000 3.174 128 I HA 0.779 5.105 4.170 0.020 -0.144 0.313 128 I C -1.856 174.341 176.117 0.133 0.000 1.155 128 I CA -2.202 59.085 61.300 -0.022 0.000 0.977 128 I CB 3.927 41.740 38.000 -0.313 0.000 1.248 128 I HN 0.222 8.601 8.210 0.283 0.000 0.453 129 N N -0.137 118.598 118.700 0.058 0.000 2.483 129 N HA 0.246 5.275 4.740 0.481 0.000 0.285 129 N C 0.160 175.524 175.510 -0.244 0.000 1.210 129 N CA -1.794 51.338 53.050 0.137 0.000 0.931 129 N CB 1.625 40.154 38.487 0.071 0.000 1.220 129 N HN -0.138 8.409 8.380 -0.034 -0.187 0.542 130 E N -0.068 119.831 120.200 -0.502 0.000 2.118 130 E HA -0.343 3.073 4.350 -1.557 0.000 0.195 130 E C 1.487 177.749 176.600 -0.563 0.000 0.992 130 E CA 3.674 59.492 56.400 -0.970 0.000 0.804 130 E CB -0.266 28.954 29.700 -0.800 0.000 0.741 130 E HN 0.623 8.924 8.360 -0.099 0.000 0.458 131 A N -0.812 121.816 122.820 -0.319 0.000 1.858 131 A HA -0.209 3.955 4.320 -0.259 0.000 0.216 131 A C 2.032 179.461 177.584 -0.259 0.000 1.190 131 A CA 2.863 54.754 52.037 -0.244 0.000 0.617 131 A CB -0.960 17.956 19.000 -0.140 0.000 0.827 131 A HN 0.059 8.071 8.150 -0.219 0.007 0.443 132 Q N -1.066 118.597 119.800 -0.228 0.000 2.112 132 Q HA -0.366 3.877 4.340 -0.162 0.000 0.206 132 Q C 2.432 178.262 176.000 -0.283 0.000 0.987 132 Q CA 3.447 59.124 55.803 -0.210 0.000 0.858 132 Q CB -0.470 28.165 28.738 -0.173 0.000 0.905 132 Q HN 0.228 8.317 8.270 -0.194 0.065 0.420 133 A N -0.850 121.724 122.820 -0.409 0.000 1.892 133 A HA -0.303 3.789 4.320 -0.380 0.000 0.218 133 A C 1.824 179.106 177.584 -0.504 0.000 1.188 133 A CA 3.334 55.055 52.037 -0.528 0.000 0.631 133 A CB -1.075 17.371 19.000 -0.924 0.000 0.822 133 A HN -0.176 7.709 8.150 -0.448 -0.003 0.447 134 L N -1.571 119.360 121.223 -0.487 0.000 1.989 134 L HA -0.485 3.614 4.340 -0.402 0.000 0.211 134 L C 2.411 179.137 176.870 -0.240 0.000 1.071 134 L CA 2.815 57.438 54.840 -0.362 0.000 0.749 134 L CB -0.652 41.223 42.059 -0.306 0.000 0.890 134 L HN -0.637 7.208 8.230 -0.502 0.084 0.431 135 A N -1.433 121.265 122.820 -0.204 0.000 1.972 135 A HA -0.283 3.964 4.320 -0.122 0.000 0.219 135 A C 2.148 179.657 177.584 -0.126 0.000 1.169 135 A CA 2.949 54.901 52.037 -0.141 0.000 0.635 135 A CB -0.816 18.113 19.000 -0.118 0.000 0.810 135 A HN -0.193 7.760 8.150 -0.220 0.065 0.446 136 L N -1.170 119.960 121.223 -0.155 0.000 2.027 136 L HA -0.191 4.101 4.340 -0.081 0.000 0.206 136 L C 1.419 178.229 176.870 -0.099 0.000 1.074 136 L CA 2.745 57.516 54.840 -0.115 0.000 0.745 136 L CB 0.131 42.114 42.059 -0.126 0.000 0.898 136 L HN 0.005 7.877 8.230 -0.207 0.234 0.433 137 I N -4.666 115.818 120.570 -0.144 0.000 2.676 137 I HA -0.380 3.747 4.170 -0.072 0.000 0.259 137 I C 2.121 178.184 176.117 -0.090 0.000 1.194 137 I CA 2.591 63.822 61.300 -0.114 0.000 1.473 137 I CB -0.122 37.779 38.000 -0.164 0.000 1.096 137 I HN 0.036 7.942 8.210 -0.212 0.176 0.443 138 R N -1.771 118.668 120.500 -0.101 0.000 2.066 138 R HA -0.075 4.221 4.340 -0.073 0.000 0.224 138 R C -0.240 176.026 176.300 -0.056 0.000 1.122 138 R CA 1.678 57.730 56.100 -0.079 0.000 0.974 138 R CB 1.508 31.756 30.300 -0.087 0.000 0.871 138 R HN -0.233 7.728 8.270 -0.125 0.234 0.435 139 D N -5.093 115.274 120.400 -0.055 0.000 2.747 139 D HA 0.307 4.929 4.640 -0.030 0.000 0.218 139 D C -1.659 174.620 176.300 -0.034 0.000 1.230 139 D CA -1.171 52.807 54.000 -0.037 0.000 0.774 139 D CB 2.908 43.688 40.800 -0.033 0.000 1.667 139 D HN 0.069 8.273 8.370 -0.068 0.125 0.499 140 P HA 0.042 4.453 4.420 -0.015 0.000 0.227 140 P C 0.192 177.487 177.300 -0.008 0.000 1.161 140 P CA 1.244 64.338 63.100 -0.010 0.000 0.788 140 P CB 0.726 32.429 31.700 0.005 0.000 0.822 141 N N -1.662 117.032 118.700 -0.010 0.000 2.381 141 N HA -0.246 4.493 4.740 -0.002 0.000 0.182 141 N C 0.167 175.669 175.510 -0.013 0.000 1.025 141 N CA 0.820 53.865 53.050 -0.008 0.000 0.888 141 N CB -0.174 38.309 38.487 -0.008 0.000 0.965 141 N HN -0.399 8.217 8.380 -0.012 -0.243 0.438 142 A N 1.458 124.264 122.820 -0.023 0.000 2.561 142 A HA -0.234 4.070 4.320 -0.027 0.000 0.251 142 A C -1.022 176.548 177.584 -0.023 0.000 1.062 142 A CA 1.026 53.046 52.037 -0.029 0.000 0.761 142 A CB 0.355 19.328 19.000 -0.046 0.000 0.986 142 A HN -0.634 7.356 8.150 -0.026 0.144 0.510 143 D N 0.846 121.235 120.400 -0.018 0.000 2.787 143 D HA 0.100 4.732 4.640 -0.014 0.000 0.215 143 D C -0.730 175.565 176.300 -0.010 0.000 1.246 143 D CA -0.155 53.839 54.000 -0.012 0.000 0.798 143 D CB 2.498 43.296 40.800 -0.003 0.000 1.649 143 D HN -0.397 7.962 8.370 -0.019 0.000 0.507 144 L N 0.000 121.218 121.223 -0.008 0.000 2.949 144 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 144 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 144 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 144 L HN 0.000 8.226 8.230 -0.007 0.000 0.502