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 1buz_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLGIDMNVKE SVLCIRLTGE LDHHTAETLK QKVTQSLEKD DIRHIVLNLE DATA SEQUENCE DLSFMDSSGL GVILGRYKQI KQIGGEMVVC AISPAVKRLF DMSGLFKIIR DATA SEQUENCE FEQSEQQALL TLGVAS 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 4.456 4.470 -0.023 0.000 0.327 1 S C 0.000 174.601 174.600 0.002 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2 L N -0.707 120.522 121.223 0.010 0.000 2.472 2 L HA 0.476 4.963 4.340 0.030 -0.129 0.260 2 L C -1.944 174.940 176.870 0.023 0.000 0.963 2 L CA 0.046 54.901 54.840 0.024 0.000 0.829 2 L CB 3.323 45.401 42.059 0.033 0.000 1.348 2 L HN 0.063 8.297 8.230 0.006 0.000 0.408 3 G N 3.924 112.741 108.800 0.028 0.000 2.702 3 G HA2 0.459 4.431 3.960 0.019 0.000 0.254 3 G HA3 0.459 4.428 3.960 0.024 0.005 0.254 3 G C -2.133 172.783 174.900 0.027 0.000 1.380 3 G CA -0.848 44.267 45.100 0.024 0.000 1.042 3 G HN 1.002 9.142 8.290 0.034 0.171 0.557 4 I N -0.957 119.627 120.570 0.024 0.000 2.661 4 I HA 0.046 4.321 4.170 0.028 -0.089 0.290 4 I C -2.676 173.452 176.117 0.019 0.000 1.734 4 I CA -0.698 60.616 61.300 0.023 0.000 1.018 4 I CB 2.860 40.873 38.000 0.022 0.000 1.532 4 I HN 0.154 8.376 8.210 0.021 0.000 0.488 5 D N 8.243 128.654 120.400 0.018 0.000 2.661 5 D HA 0.398 5.046 4.640 0.012 0.000 0.228 5 D C -2.034 174.273 176.300 0.012 0.000 1.183 5 D CA -0.922 53.087 54.000 0.014 0.000 0.844 5 D CB 3.913 44.721 40.800 0.013 0.000 1.555 5 D HN -0.354 8.029 8.370 0.021 0.000 0.453 6 M N 0.786 120.391 119.600 0.008 0.000 2.378 6 M HA 0.727 5.469 4.480 0.007 -0.258 0.289 6 M C -1.307 174.995 176.300 0.003 0.000 1.136 6 M CA -0.872 54.432 55.300 0.006 0.000 0.917 6 M CB 4.329 36.932 32.600 0.005 0.000 1.669 6 M HN 0.037 8.331 8.290 0.007 0.000 0.461 7 N N 2.004 120.705 118.700 0.002 0.000 2.416 7 N HA 0.322 5.062 4.740 0.000 0.000 0.276 7 N C -3.078 172.432 175.510 -0.000 0.000 1.261 7 N CA -0.816 52.234 53.050 0.001 0.000 0.790 7 N CB 4.796 43.283 38.487 0.000 0.000 1.554 7 N HN 0.893 9.237 8.380 0.002 0.037 0.481 8 V N 0.191 120.105 119.914 -0.001 0.000 2.735 8 V HA 0.558 4.802 4.120 -0.000 -0.124 0.310 8 V C -1.308 174.787 176.094 0.001 0.000 1.061 8 V CA -1.943 60.356 62.300 -0.002 0.000 0.913 8 V CB 3.242 35.061 31.823 -0.008 0.000 1.005 8 V HN 0.235 8.424 8.190 -0.001 0.000 0.428 9 K N 6.084 126.489 120.400 0.007 0.000 2.716 9 K HA 0.291 4.615 4.320 0.006 0.000 0.249 9 K C -0.134 176.480 176.600 0.024 0.000 1.004 9 K CA -1.098 55.196 56.287 0.012 0.000 0.968 9 K CB 0.591 33.098 32.500 0.011 0.000 1.214 9 K HN 0.542 8.779 8.250 0.011 0.019 0.476 10 E N 4.578 124.786 120.200 0.013 0.000 4.570 10 E HA -0.526 3.827 4.350 0.005 0.000 0.259 10 E C -0.667 175.932 176.600 -0.002 0.000 0.782 10 E CA 2.519 58.929 56.400 0.016 0.000 1.422 10 E CB -0.549 29.175 29.700 0.039 0.000 1.734 10 E HN 0.874 9.237 8.360 0.005 0.000 0.390 11 S N -7.374 108.323 115.700 -0.005 0.000 4.246 11 S HA -0.082 4.342 4.470 -0.078 0.000 0.077 11 S C -1.467 173.099 174.600 -0.058 0.000 0.840 11 S CA 0.006 58.157 58.200 -0.083 0.000 1.204 11 S CB 1.535 64.606 63.200 -0.215 0.000 0.696 11 S HN -0.005 8.140 8.310 0.020 0.177 0.766 12 V N 5.877 125.822 119.914 0.051 0.000 2.406 12 V HA 0.235 4.614 4.120 0.121 -0.187 0.272 12 V C -1.775 174.336 176.094 0.029 0.000 1.043 12 V CA -1.200 61.154 62.300 0.090 0.000 0.915 12 V CB 0.932 32.827 31.823 0.119 0.000 0.988 12 V HN -0.007 8.086 8.190 0.064 0.135 0.466 13 L N 8.432 129.665 121.223 0.016 0.000 2.270 13 L HA 0.691 5.309 4.340 0.002 -0.277 0.286 13 L C -0.425 176.447 176.870 0.004 0.000 1.059 13 L CA -2.616 52.226 54.840 0.004 0.000 0.839 13 L CB -1.930 40.126 42.059 -0.004 0.000 1.221 13 L HN 1.005 9.151 8.230 0.021 0.096 0.431 14 C N 2.791 122.092 119.300 0.002 0.000 2.632 14 C HA -0.059 4.593 4.460 -0.007 -0.196 0.415 14 C C -0.250 174.740 174.990 0.001 0.000 1.332 14 C CA 0.154 59.170 59.018 -0.003 0.000 1.874 14 C CB 0.470 28.207 27.740 -0.005 0.000 2.596 14 C HN 0.223 8.350 8.230 0.002 0.105 0.590 15 I N 5.203 125.774 120.570 0.002 0.000 2.437 15 I HA 0.342 4.797 4.170 0.011 -0.279 0.279 15 I C -1.502 174.624 176.117 0.015 0.000 1.028 15 I CA -1.885 59.422 61.300 0.011 0.000 1.142 15 I CB 1.498 39.507 38.000 0.015 0.000 1.266 15 I HN 0.688 8.789 8.210 -0.003 0.107 0.461 16 R N 6.554 127.063 120.500 0.016 0.000 2.248 16 R HA 0.268 5.069 4.340 0.021 -0.449 0.337 16 R C -1.251 175.066 176.300 0.029 0.000 1.106 16 R CA -0.776 55.337 56.100 0.021 0.000 0.959 16 R CB 0.227 30.537 30.300 0.017 0.000 1.075 16 R HN 0.244 8.406 8.270 0.014 0.116 0.480 17 L N 6.566 127.813 121.223 0.039 0.000 2.282 17 L HA 0.258 4.623 4.340 0.041 0.000 0.288 17 L C -1.718 175.183 176.870 0.051 0.000 1.033 17 L CA -0.793 54.076 54.840 0.048 0.000 0.807 17 L CB 2.209 44.304 42.059 0.061 0.000 1.209 17 L HN -0.251 8.004 8.230 0.042 0.000 0.423 18 T N 1.371 115.953 114.554 0.046 0.000 2.906 18 T HA 0.325 4.707 4.350 0.052 0.000 0.302 18 T C -1.021 173.707 174.700 0.045 0.000 1.002 18 T CA -1.608 60.519 62.100 0.045 0.000 0.988 18 T CB 1.578 70.467 68.868 0.035 0.000 0.972 18 T HN 0.233 8.498 8.240 0.041 0.000 0.447 19 G N 4.906 113.739 108.800 0.056 0.000 2.341 19 G HA2 -0.117 3.887 3.960 0.044 0.000 0.059 19 G HA3 -0.117 3.939 3.960 0.047 -0.068 0.059 19 G C -3.212 171.736 174.900 0.079 0.000 0.897 19 G CA 0.980 46.112 45.100 0.054 0.000 1.142 19 G HN -0.798 7.570 8.290 0.064 -0.040 0.433 20 E N 0.088 120.343 120.200 0.091 0.000 2.299 20 E HA 0.345 4.797 4.350 0.169 0.000 0.265 20 E C -1.393 175.313 176.600 0.178 0.000 0.911 20 E CA -1.606 54.885 56.400 0.150 0.000 0.789 20 E CB 2.692 32.469 29.700 0.129 0.000 1.246 20 E HN -0.017 8.387 8.360 0.074 0.000 0.427 21 L N 4.486 125.863 121.223 0.257 0.000 2.387 21 L HA 0.524 4.969 4.340 0.175 0.000 0.259 21 L C -1.303 175.759 176.870 0.319 0.000 1.050 21 L CA -2.016 52.954 54.840 0.216 0.000 0.922 21 L CB -0.004 42.141 42.059 0.143 0.000 1.280 21 L HN 0.168 8.680 8.230 0.339 -0.078 0.449 22 D N 1.214 121.796 120.400 0.304 0.000 2.579 22 D HA 0.464 5.365 4.640 0.435 0.000 0.257 22 D C 0.122 176.558 176.300 0.227 0.000 1.176 22 D CA -1.161 53.062 54.000 0.372 0.000 0.914 22 D CB 1.993 43.020 40.800 0.378 0.000 1.431 22 D HN 0.409 8.909 8.370 0.216 0.000 0.454 23 H N -1.200 117.976 119.070 0.177 0.000 2.496 23 H HA -0.386 4.201 4.556 0.053 0.000 0.296 23 H C 0.018 175.342 175.328 -0.006 0.000 1.107 23 H CA 3.160 59.243 56.048 0.058 0.000 1.263 23 H CB -0.131 29.635 29.762 0.007 0.000 1.369 23 H HN 0.333 8.904 8.280 0.484 0.000 0.541 24 H N -1.946 116.814 119.070 -0.517 0.000 2.329 24 H HA 0.086 4.465 4.556 -0.539 -0.146 0.306 24 H C 2.187 177.423 175.328 -0.154 0.000 1.062 24 H CA 3.472 59.259 56.048 -0.435 0.000 1.364 24 H CB 0.687 30.228 29.762 -0.368 0.000 1.409 24 H HN -0.137 8.047 8.280 -0.072 0.052 0.519 25 T N -1.790 112.803 114.554 0.065 0.000 2.985 25 T HA -0.189 4.191 4.350 0.049 0.000 0.266 25 T C 1.413 176.150 174.700 0.062 0.000 1.076 25 T CA 2.273 64.412 62.100 0.065 0.000 1.135 25 T CB -0.081 68.842 68.868 0.091 0.000 0.890 25 T HN -0.707 7.711 8.240 0.103 -0.116 0.480 26 A N 0.615 123.478 122.820 0.071 0.000 2.067 26 A HA -0.291 4.081 4.320 0.087 0.000 0.219 26 A C 1.542 179.156 177.584 0.050 0.000 1.158 26 A CA 2.615 54.699 52.037 0.077 0.000 0.661 26 A CB -0.582 18.479 19.000 0.102 0.000 0.801 26 A HN 0.928 8.969 8.150 0.080 0.158 0.452 27 E N -2.101 118.109 120.200 0.016 0.000 2.051 27 E HA -0.328 4.032 4.350 0.016 0.000 0.192 27 E C 2.227 178.837 176.600 0.016 0.000 0.991 27 E CA 3.923 60.325 56.400 0.003 0.000 0.799 27 E CB -0.688 28.987 29.700 -0.042 0.000 0.748 27 E HN -0.436 7.772 8.360 -0.010 0.146 0.449 28 T N 0.793 115.359 114.554 0.019 0.000 2.649 28 T HA -0.316 4.045 4.350 0.018 0.000 0.268 28 T C 2.050 176.768 174.700 0.030 0.000 1.036 28 T CA 4.381 66.495 62.100 0.024 0.000 1.157 28 T CB -0.257 68.628 68.868 0.029 0.000 0.861 28 T HN -0.604 7.647 8.240 0.018 0.000 0.445 29 L N -1.564 119.683 121.223 0.040 0.000 2.217 29 L HA -0.091 4.272 4.340 0.040 0.000 0.211 29 L C 1.574 178.469 176.870 0.041 0.000 1.107 29 L CA 1.745 56.612 54.840 0.045 0.000 0.783 29 L CB -0.773 41.323 42.059 0.062 0.000 0.919 29 L HN -0.531 7.730 8.230 0.046 -0.004 0.442 30 K N -0.998 119.425 120.400 0.039 0.000 2.063 30 K HA -0.428 3.917 4.320 0.041 0.000 0.208 30 K C 2.323 178.939 176.600 0.027 0.000 1.048 30 K CA 3.167 59.475 56.287 0.035 0.000 0.928 30 K CB -0.362 32.157 32.500 0.031 0.000 0.713 30 K HN 0.064 8.175 8.250 0.038 0.161 0.442 31 Q N -3.465 116.348 119.800 0.022 0.000 2.172 31 Q HA -0.200 4.149 4.340 0.016 0.000 0.200 31 Q C 2.074 178.084 176.000 0.017 0.000 0.964 31 Q CA 2.742 58.556 55.803 0.017 0.000 0.855 31 Q CB -0.357 28.389 28.738 0.014 0.000 0.918 31 Q HN -0.327 7.960 8.270 0.022 -0.003 0.444 32 K N -0.400 120.012 120.400 0.021 0.000 2.442 32 K HA -0.201 4.128 4.320 0.015 0.000 0.198 32 K C 1.571 178.182 176.600 0.019 0.000 1.042 32 K CA 1.479 57.777 56.287 0.019 0.000 0.958 32 K CB -0.868 31.645 32.500 0.023 0.000 0.766 32 K HN -0.625 7.512 8.250 0.024 0.127 0.474 33 V N -0.588 119.340 119.914 0.023 0.000 2.273 33 V HA -0.303 3.831 4.120 0.024 0.000 0.242 33 V C 1.620 177.724 176.094 0.017 0.000 1.035 33 V CA 3.684 65.999 62.300 0.024 0.000 1.013 33 V CB -1.008 30.834 31.823 0.031 0.000 0.652 33 V HN -0.475 7.538 8.190 0.025 0.192 0.452 34 T N 0.088 114.651 114.554 0.015 0.000 2.699 34 T HA -0.475 3.882 4.350 0.011 0.000 0.268 34 T C 2.146 176.850 174.700 0.007 0.000 1.036 34 T CA 4.249 66.356 62.100 0.011 0.000 1.147 34 T CB -0.184 68.690 68.868 0.011 0.000 0.862 34 T HN -0.548 7.702 8.240 0.017 0.000 0.446 35 Q N -0.630 119.174 119.800 0.007 0.000 2.084 35 Q HA -0.334 4.007 4.340 0.002 0.000 0.202 35 Q C 2.129 178.129 176.000 -0.000 0.000 0.978 35 Q CA 2.922 58.727 55.803 0.003 0.000 0.844 35 Q CB -0.252 28.488 28.738 0.003 0.000 0.898 35 Q HN -0.551 7.725 8.270 0.009 -0.001 0.426 36 S N -1.306 114.395 115.700 0.002 0.000 2.461 36 S HA -0.141 4.324 4.470 -0.008 0.000 0.228 36 S C 2.490 177.088 174.600 -0.003 0.000 1.005 36 S CA 2.041 60.240 58.200 -0.003 0.000 0.942 36 S CB -0.273 62.928 63.200 0.001 0.000 0.776 36 S HN -0.639 7.590 8.310 0.006 0.085 0.514 37 L N -0.416 120.808 121.223 0.002 0.000 2.089 37 L HA -0.288 4.056 4.340 0.005 0.000 0.213 37 L C -0.570 176.298 176.870 -0.002 0.000 1.079 37 L CA 3.010 57.852 54.840 0.003 0.000 0.758 37 L CB 0.159 42.222 42.059 0.007 0.000 0.891 37 L HN 0.147 8.133 8.230 0.005 0.248 0.433 38 E N -5.677 114.520 120.200 -0.005 0.000 2.956 38 E HA 0.098 4.442 4.350 -0.011 0.000 0.353 38 E C -1.236 175.358 176.600 -0.012 0.000 1.131 38 E CA -0.706 55.689 56.400 -0.009 0.000 0.851 38 E CB -0.104 29.593 29.700 -0.006 0.000 1.500 38 E HN -0.903 7.444 8.360 -0.004 0.011 0.384 39 K N 1.006 121.396 120.400 -0.017 0.000 2.031 39 K HA -0.218 4.149 4.320 -0.014 -0.056 0.205 39 K C -0.254 176.333 176.600 -0.021 0.000 1.049 39 K CA 2.250 58.525 56.287 -0.019 0.000 0.939 39 K CB 0.596 33.081 32.500 -0.025 0.000 0.717 39 K HN 0.079 8.317 8.250 -0.020 0.000 0.438 40 D N -5.181 115.203 120.400 -0.026 0.000 2.533 40 D HA -0.077 4.551 4.640 -0.020 0.000 0.046 40 D C -0.415 175.866 176.300 -0.032 0.000 1.501 40 D CA 0.143 54.127 54.000 -0.026 0.000 0.581 40 D CB -0.231 40.553 40.800 -0.027 0.000 3.246 40 D HN -0.230 8.122 8.370 -0.030 0.000 0.198 41 D N 0.447 120.821 120.400 -0.043 0.000 2.006 41 D HA 0.006 4.622 4.640 -0.040 0.000 0.304 41 D C 0.197 176.457 176.300 -0.067 0.000 1.101 41 D CA -0.063 53.906 54.000 -0.051 0.000 0.903 41 D CB 0.891 41.655 40.800 -0.060 0.000 1.058 41 D HN -0.009 8.334 8.370 -0.045 0.000 0.361 42 I N 1.192 121.701 120.570 -0.102 0.000 2.649 42 I HA 0.099 4.204 4.170 -0.107 0.000 0.275 42 I C -1.250 174.698 176.117 -0.281 0.000 1.153 42 I CA -1.192 60.023 61.300 -0.140 0.000 1.069 42 I CB -0.840 37.098 38.000 -0.103 0.000 1.227 42 I HN -0.048 8.095 8.210 -0.111 0.000 0.505 43 R N 4.635 124.988 120.500 -0.245 0.000 2.611 43 R HA -0.042 4.065 4.340 -0.393 -0.003 0.243 43 R C -1.221 174.824 176.300 -0.425 0.000 1.260 43 R CA -1.554 54.355 56.100 -0.318 0.000 1.095 43 R CB 1.086 31.302 30.300 -0.140 0.000 1.259 43 R HN 0.206 8.385 8.270 -0.153 0.000 0.575 44 H N -4.176 114.871 119.070 -0.038 0.000 2.865 44 H HA 0.327 4.849 4.556 -0.058 0.000 0.372 44 H C -0.968 174.329 175.328 -0.052 0.000 1.173 44 H CA -1.377 54.640 56.048 -0.050 0.000 1.147 44 H CB 4.003 33.735 29.762 -0.050 0.000 1.805 44 H HN 0.846 8.975 8.280 -0.073 0.107 0.553 45 I N -2.800 117.817 120.570 0.077 0.000 2.676 45 I HA 0.388 4.565 4.170 0.011 0.000 0.309 45 I C -1.732 174.374 176.117 -0.019 0.000 0.990 45 I CA -2.856 58.447 61.300 0.006 0.000 1.168 45 I CB 1.306 39.289 38.000 -0.028 0.000 1.343 45 I HN -0.006 8.248 8.210 0.073 0.000 0.482 46 V N 1.780 121.677 119.914 -0.028 0.000 3.029 46 V HA 0.076 4.152 4.120 -0.074 0.000 0.253 46 V C -1.578 174.490 176.094 -0.043 0.000 0.859 46 V CA -0.536 61.736 62.300 -0.046 0.000 0.970 46 V CB 1.601 33.406 31.823 -0.031 0.000 1.003 46 V HN 0.032 8.211 8.190 -0.018 0.000 0.507 47 L N 5.375 126.560 121.223 -0.062 0.000 2.439 47 L HA 0.470 4.955 4.340 -0.014 -0.153 0.261 47 L C -0.203 176.632 176.870 -0.059 0.000 1.153 47 L CA -1.221 53.594 54.840 -0.042 0.000 0.808 47 L CB 0.387 42.430 42.059 -0.027 0.000 1.126 47 L HN -0.454 7.723 8.230 -0.087 0.000 0.460 48 N N -1.020 117.671 118.700 -0.015 0.000 3.466 48 N HA 0.025 4.757 4.740 -0.015 0.000 0.217 48 N C -2.331 173.200 175.510 0.035 0.000 1.265 48 N CA -0.064 52.984 53.050 -0.003 0.000 0.887 48 N CB 0.572 39.051 38.487 -0.014 0.000 1.626 48 N HN -0.030 8.357 8.380 0.010 0.000 0.700 49 L N 2.813 124.076 121.223 0.068 0.000 2.272 49 L HA 0.546 5.089 4.340 0.062 -0.166 0.289 49 L C -0.477 176.438 176.870 0.075 0.000 1.032 49 L CA -0.735 54.152 54.840 0.078 0.000 0.810 49 L CB 1.439 43.561 42.059 0.106 0.000 1.205 49 L HN 0.265 8.549 8.230 0.090 0.000 0.422 50 E N 3.905 124.139 120.200 0.058 0.000 2.415 50 E HA 0.013 4.396 4.350 0.055 0.000 0.197 50 E C -0.444 176.188 176.600 0.052 0.000 1.007 50 E CA 0.869 57.299 56.400 0.051 0.000 0.890 50 E CB 1.171 30.893 29.700 0.037 0.000 0.891 50 E HN 0.403 8.793 8.360 0.051 0.000 0.496 51 D N 1.233 121.667 120.400 0.056 0.000 2.772 51 D HA 0.101 4.771 4.640 0.050 0.000 0.273 51 D C -1.773 174.569 176.300 0.070 0.000 1.233 51 D CA -1.317 52.717 54.000 0.056 0.000 0.984 51 D CB -0.393 40.436 40.800 0.050 0.000 1.000 51 D HN -0.498 7.907 8.370 0.059 0.000 0.514 52 L N 2.496 123.763 121.223 0.073 0.000 2.260 52 L HA 0.232 4.628 4.340 0.093 0.000 0.289 52 L C -1.165 175.750 176.870 0.075 0.000 1.057 52 L CA -0.387 54.502 54.840 0.082 0.000 0.811 52 L CB -0.453 41.657 42.059 0.085 0.000 1.184 52 L HN -0.493 7.738 8.230 0.067 0.039 0.429 53 S N 7.166 122.923 115.700 0.095 0.000 3.248 53 S HA 0.122 4.639 4.470 0.080 0.000 0.173 53 S C 0.235 174.918 174.600 0.138 0.000 0.749 53 S CA -0.381 57.883 58.200 0.107 0.000 0.898 53 S CB 1.054 64.323 63.200 0.114 0.000 1.027 53 S HN 0.102 8.480 8.310 0.113 0.000 0.781 54 F N 2.208 122.173 119.950 0.024 0.000 2.000 54 F HA -0.122 4.414 4.527 0.015 0.000 0.295 54 F C 0.099 175.915 175.800 0.026 0.000 1.159 54 F CA 1.381 59.394 58.000 0.022 0.000 1.171 54 F CB 0.884 39.898 39.000 0.023 0.000 0.971 54 F HN -0.292 8.195 8.300 0.313 0.000 0.479 55 M N 0.915 120.455 119.600 -0.101 0.000 3.980 55 M HA -0.492 4.142 4.480 -0.046 -0.182 0.157 55 M C -2.294 173.677 176.300 -0.548 0.000 1.523 55 M CA 0.758 55.936 55.300 -0.203 0.000 1.077 55 M CB -1.553 31.019 32.600 -0.047 0.000 1.342 55 M HN -0.116 8.403 8.290 0.261 -0.073 0.263 56 D N 4.544 124.518 120.400 -0.709 0.000 2.570 56 D HA 0.365 4.633 4.640 -0.620 0.000 0.266 56 D C 0.342 176.475 176.300 -0.277 0.000 1.182 56 D CA -0.580 53.043 54.000 -0.629 0.000 1.088 56 D CB 2.958 43.330 40.800 -0.714 0.000 1.186 56 D HN -0.056 8.026 8.370 -0.479 0.000 0.618 57 S N -1.650 113.933 115.700 -0.195 0.000 2.660 57 S HA 0.073 4.420 4.470 -0.206 0.000 0.227 57 S C 1.319 175.890 174.600 -0.048 0.000 0.948 57 S CA 1.395 59.505 58.200 -0.149 0.000 0.948 57 S CB 0.140 63.250 63.200 -0.150 0.000 0.779 57 S HN 0.123 8.328 8.310 -0.175 0.000 0.487 58 S N 3.231 118.945 115.700 0.023 0.000 2.362 58 S HA -0.105 4.419 4.470 0.090 0.000 0.221 58 S C 1.395 176.053 174.600 0.096 0.000 1.032 58 S CA 3.044 61.312 58.200 0.113 0.000 0.973 58 S CB 0.065 63.419 63.200 0.258 0.000 0.849 58 S HN 0.340 8.562 8.310 0.011 0.095 0.465 59 G N -0.230 108.622 108.800 0.086 0.000 2.986 59 G HA2 0.104 4.123 3.960 0.097 0.000 0.213 59 G HA3 0.104 4.131 3.960 0.111 0.000 0.213 59 G C 0.442 175.387 174.900 0.073 0.000 1.156 59 G CA -0.008 45.148 45.100 0.092 0.000 0.763 59 G HN -0.129 8.207 8.290 0.076 0.000 0.547 60 L N 1.407 122.632 121.223 0.004 0.000 2.021 60 L HA -0.314 4.019 4.340 -0.011 0.000 0.215 60 L C 1.712 178.588 176.870 0.010 0.000 1.074 60 L CA 3.406 58.211 54.840 -0.059 0.000 0.760 60 L CB -0.553 41.360 42.059 -0.243 0.000 0.889 60 L HN -0.437 7.633 8.230 -0.027 0.143 0.433 61 G N -3.954 104.851 108.800 0.009 0.000 2.430 61 G HA2 -0.242 3.734 3.960 0.026 0.000 0.216 61 G HA3 -0.242 3.729 3.960 0.018 0.000 0.216 61 G C 1.176 176.117 174.900 0.069 0.000 1.146 61 G CA 1.751 46.869 45.100 0.031 0.000 0.793 61 G HN -0.046 8.247 8.290 -0.002 -0.005 0.537 62 V N 2.069 122.029 119.914 0.076 0.000 2.720 62 V HA -0.280 3.886 4.120 0.076 0.000 0.256 62 V C 0.903 177.067 176.094 0.116 0.000 1.082 62 V CA 2.395 64.748 62.300 0.088 0.000 1.101 62 V CB -0.273 31.601 31.823 0.086 0.000 0.693 62 V HN -0.359 7.773 8.190 0.070 0.100 0.479 63 I N -2.477 118.182 120.570 0.149 0.000 2.731 63 I HA -0.212 4.068 4.170 0.182 0.000 0.260 63 I C 1.585 177.847 176.117 0.243 0.000 1.138 63 I CA 2.770 64.195 61.300 0.208 0.000 1.461 63 I CB 0.873 39.038 38.000 0.276 0.000 1.128 63 I HN -0.304 7.847 8.210 0.140 0.144 0.438 64 L N 1.092 122.432 121.223 0.196 0.000 2.072 64 L HA -0.247 4.215 4.340 0.203 0.000 0.205 64 L C 1.755 178.725 176.870 0.166 0.000 1.079 64 L CA 3.386 58.327 54.840 0.169 0.000 0.752 64 L CB -0.062 42.049 42.059 0.087 0.000 0.906 64 L HN -0.056 8.186 8.230 0.155 0.082 0.436 65 G N -2.973 105.901 108.800 0.124 0.000 2.509 65 G HA2 -0.283 3.732 3.960 0.093 0.000 0.218 65 G HA3 -0.283 3.747 3.960 0.081 -0.022 0.218 65 G C 0.548 175.518 174.900 0.116 0.000 1.124 65 G CA 1.652 46.814 45.100 0.103 0.000 0.776 65 G HN 0.570 8.789 8.290 0.109 0.136 0.547 66 R N -0.706 119.879 120.500 0.142 0.000 2.112 66 R HA -0.063 4.330 4.340 0.087 0.000 0.216 66 R C 1.237 177.621 176.300 0.139 0.000 1.080 66 R CA 1.833 58.005 56.100 0.120 0.000 0.996 66 R CB 0.288 30.653 30.300 0.108 0.000 0.902 66 R HN -0.405 7.798 8.270 0.163 0.166 0.449 67 Y N 1.157 121.495 120.300 0.063 0.000 2.139 67 Y HA -0.489 4.091 4.550 0.050 0.000 0.282 67 Y C 1.982 177.909 175.900 0.046 0.000 1.179 67 Y CA 4.264 62.399 58.100 0.058 0.000 1.161 67 Y CB 0.038 38.545 38.460 0.079 0.000 0.970 67 Y HN -0.209 8.198 8.280 0.358 0.087 0.511 68 K N -5.477 115.064 120.400 0.235 0.000 2.418 68 K HA -0.126 4.282 4.320 0.146 0.000 0.195 68 K C 1.109 177.756 176.600 0.078 0.000 1.035 68 K CA 1.432 57.806 56.287 0.146 0.000 1.003 68 K CB -0.517 32.063 32.500 0.134 0.000 0.793 68 K HN -0.589 7.810 8.250 0.247 -0.001 0.494 69 Q N -1.232 118.611 119.800 0.071 0.000 2.250 69 Q HA -0.126 4.237 4.340 0.039 0.000 0.200 69 Q C 1.746 177.757 176.000 0.019 0.000 0.941 69 Q CA 2.322 58.151 55.803 0.043 0.000 0.872 69 Q CB 0.709 29.476 28.738 0.048 0.000 0.965 69 Q HN -0.182 7.930 8.270 0.096 0.215 0.480 70 I N -0.557 120.014 120.570 0.002 0.000 2.353 70 I HA -0.313 3.849 4.170 -0.014 0.000 0.248 70 I C 1.652 177.748 176.117 -0.036 0.000 1.119 70 I CA 1.290 62.573 61.300 -0.028 0.000 1.417 70 I CB 0.252 38.213 38.000 -0.065 0.000 1.078 70 I HN 0.833 8.923 8.210 0.011 0.127 0.421 71 K N -1.363 119.011 120.400 -0.042 0.000 2.366 71 K HA -0.371 3.926 4.320 -0.038 0.000 0.198 71 K C 1.193 177.792 176.600 -0.002 0.000 1.044 71 K CA 2.609 58.878 56.287 -0.030 0.000 0.973 71 K CB -0.109 32.373 32.500 -0.030 0.000 0.767 71 K HN -0.733 7.494 8.250 -0.038 0.000 0.475 72 Q N -1.907 117.897 119.800 0.007 0.000 2.364 72 Q HA -0.177 4.171 4.340 0.014 0.000 0.207 72 Q C 0.741 176.744 176.000 0.004 0.000 0.970 72 Q CA 2.315 58.125 55.803 0.011 0.000 0.888 72 Q CB -0.773 27.975 28.738 0.018 0.000 0.951 72 Q HN -0.196 7.915 8.270 0.009 0.164 0.469 73 I N -2.732 117.837 120.570 -0.002 0.000 2.703 73 I HA -0.032 4.135 4.170 -0.006 0.000 0.259 73 I C 0.701 176.813 176.117 -0.008 0.000 1.151 73 I CA 0.950 62.246 61.300 -0.007 0.000 1.470 73 I CB 1.103 39.095 38.000 -0.014 0.000 1.112 73 I HN -0.764 7.283 8.210 -0.004 0.160 0.437 74 G N -2.436 106.363 108.800 -0.003 0.000 2.610 74 G HA2 -0.208 3.757 3.960 0.007 0.000 0.136 74 G HA3 -0.208 3.753 3.960 0.001 0.000 0.136 74 G C -1.042 173.872 174.900 0.023 0.000 1.070 74 G CA -0.366 44.737 45.100 0.005 0.000 0.812 74 G HN -0.585 7.598 8.290 -0.003 0.106 0.495 75 G N -1.093 107.725 108.800 0.030 0.000 3.198 75 G HA2 0.384 4.444 3.960 0.166 0.000 0.166 75 G HA3 0.384 4.425 3.960 0.134 0.000 0.166 75 G C -2.389 172.519 174.900 0.014 0.000 1.134 75 G CA 0.183 45.340 45.100 0.094 0.000 0.941 75 G HN -0.479 7.815 8.290 0.006 0.000 0.639 76 E N -2.295 117.893 120.200 -0.020 0.000 2.412 76 E HA 0.212 4.460 4.350 -0.170 0.000 0.279 76 E C -2.221 174.242 176.600 -0.228 0.000 0.984 76 E CA -1.473 54.838 56.400 -0.149 0.000 0.788 76 E CB 3.211 32.813 29.700 -0.162 0.000 1.277 76 E HN 0.001 8.393 8.360 0.053 0.000 0.455 77 M N 1.948 121.280 119.600 -0.447 0.000 2.149 77 M HA 0.413 4.706 4.480 -0.312 0.000 0.342 77 M C -2.023 174.061 176.300 -0.360 0.000 1.068 77 M CA -1.856 53.119 55.300 -0.542 0.000 0.991 77 M CB 0.762 32.621 32.600 -1.235 0.000 1.596 77 M HN 0.353 8.311 8.290 -0.553 0.000 0.439 78 V N 4.562 124.358 119.914 -0.196 0.000 2.914 78 V HA 0.300 4.335 4.120 -0.143 0.000 0.314 78 V C -1.741 174.245 176.094 -0.178 0.000 1.084 78 V CA -1.994 60.208 62.300 -0.163 0.000 0.963 78 V CB 3.584 35.310 31.823 -0.161 0.000 1.025 78 V HN 0.333 8.425 8.190 -0.163 0.000 0.432 79 V N 3.398 123.109 119.914 -0.337 0.000 2.882 79 V HA 0.371 4.289 4.120 -0.336 0.000 0.295 79 V C -2.568 172.844 176.094 -1.137 0.000 1.273 79 V CA -1.044 60.926 62.300 -0.551 0.000 0.949 79 V CB 2.966 34.552 31.823 -0.395 0.000 1.071 79 V HN -0.058 8.012 8.190 -0.386 -0.111 0.432 80 C N 4.043 122.879 119.300 -0.774 0.000 3.277 80 C HA 0.417 4.314 4.460 -0.939 0.000 0.367 80 C C -1.231 173.732 174.990 -0.044 0.000 1.949 80 C CA -3.317 55.361 59.018 -0.565 0.000 1.428 80 C CB 3.081 30.682 27.740 -0.232 0.000 2.409 80 C HN -0.357 7.621 8.230 -0.420 0.000 0.460 81 A N -1.449 121.473 122.820 0.169 0.000 3.091 81 A HA -0.320 4.090 4.320 0.151 0.000 0.271 81 A C -0.936 176.870 177.584 0.369 0.000 1.400 81 A CA 0.761 52.934 52.037 0.227 0.000 0.757 81 A CB -1.523 17.572 19.000 0.159 0.000 1.032 81 A HN 0.262 8.476 8.150 0.107 0.000 0.519 82 I N -1.519 119.317 120.570 0.443 0.000 3.488 82 I HA -0.089 4.078 4.170 -0.005 0.000 0.259 82 I C -0.972 175.193 176.117 0.081 0.000 1.247 82 I CA -0.235 61.163 61.300 0.164 0.000 0.812 82 I CB 1.252 39.291 38.000 0.066 0.000 1.672 82 I HN -0.182 8.287 8.210 0.430 0.000 0.819 83 S N -1.777 113.935 115.700 0.020 0.000 2.611 83 S HA 0.388 4.882 4.470 0.040 0.000 0.270 83 S C -1.986 172.621 174.600 0.013 0.000 1.131 83 S CA -1.631 56.584 58.200 0.026 0.000 0.826 83 S CB 1.189 64.403 63.200 0.025 0.000 1.095 83 S HN -0.243 8.052 8.310 -0.025 0.000 0.461 84 P HA 0.084 4.513 4.420 0.015 0.000 0.241 84 P C -1.480 175.818 177.300 -0.003 0.000 1.191 84 P CA 0.965 64.071 63.100 0.011 0.000 0.771 84 P CB 0.070 31.778 31.700 0.013 0.000 0.929 85 A N -3.725 119.090 122.820 -0.009 0.000 2.594 85 A HA 0.193 4.496 4.320 -0.028 0.000 0.292 85 A C -0.737 176.825 177.584 -0.036 0.000 1.026 85 A CA 0.021 52.045 52.037 -0.022 0.000 0.983 85 A CB 0.997 19.989 19.000 -0.013 0.000 1.233 85 A HN -0.515 7.575 8.150 -0.002 0.058 0.519 86 V N -0.952 118.940 119.914 -0.037 0.000 3.193 86 V HA 0.128 4.211 4.120 -0.062 0.000 0.237 86 V C 0.472 176.538 176.094 -0.046 0.000 1.447 86 V CA 0.939 63.214 62.300 -0.043 0.000 1.227 86 V CB 2.894 34.708 31.823 -0.016 0.000 1.040 86 V HN -0.551 7.535 8.190 -0.030 0.086 0.458 87 K N 1.727 122.088 120.400 -0.064 0.000 2.515 87 K HA -0.216 4.031 4.320 -0.122 0.000 0.196 87 K C 1.037 177.535 176.600 -0.170 0.000 1.038 87 K CA 3.081 59.312 56.287 -0.094 0.000 0.967 87 K CB -0.123 32.398 32.500 0.035 0.000 0.780 87 K HN -0.043 8.179 8.250 -0.045 0.000 0.483 88 R N -0.669 119.756 120.500 -0.124 0.000 2.189 88 R HA -0.173 4.083 4.340 -0.140 0.000 0.223 88 R C 1.414 177.580 176.300 -0.223 0.000 1.092 88 R CA 1.879 57.890 56.100 -0.148 0.000 0.989 88 R CB -2.144 28.093 30.300 -0.105 0.000 0.876 88 R HN 0.062 8.209 8.270 -0.089 0.069 0.457 89 L N -0.550 120.514 121.223 -0.265 0.000 2.027 89 L HA -0.289 3.839 4.340 -0.354 0.000 0.206 89 L C 1.811 178.320 176.870 -0.602 0.000 1.074 89 L CA 3.054 57.627 54.840 -0.445 0.000 0.745 89 L CB -0.103 41.614 42.059 -0.570 0.000 0.898 89 L HN -0.483 7.493 8.230 -0.186 0.142 0.433 90 F N -3.828 115.736 119.950 -0.643 0.000 2.569 90 F HA -0.130 4.108 4.527 -0.481 0.000 0.295 90 F C 1.983 177.273 175.800 -0.849 0.000 1.115 90 F CA 2.365 59.850 58.000 -0.859 0.000 1.450 90 F CB -0.590 37.436 39.000 -1.624 0.000 1.107 90 F HN -0.902 7.272 8.300 -0.212 0.000 0.563 91 D N 0.196 120.254 120.400 -0.571 0.000 2.178 91 D HA -0.192 4.323 4.640 -0.209 0.000 0.202 91 D C 1.509 177.716 176.300 -0.154 0.000 0.974 91 D CA 3.326 57.161 54.000 -0.276 0.000 0.841 91 D CB 0.091 40.797 40.800 -0.157 0.000 0.953 91 D HN 0.216 8.053 8.370 -0.526 0.218 0.478 92 M N -2.442 117.047 119.600 -0.184 0.000 2.334 92 M HA -0.119 4.304 4.480 -0.094 0.000 0.266 92 M C 1.406 177.633 176.300 -0.122 0.000 1.082 92 M CA 2.120 57.341 55.300 -0.132 0.000 1.141 92 M CB 0.485 33.001 32.600 -0.140 0.000 1.380 92 M HN -0.532 7.602 8.290 -0.242 0.011 0.440 93 S N -1.650 113.952 115.700 -0.163 0.000 2.383 93 S HA -0.161 4.239 4.470 -0.116 0.000 0.227 93 S C 1.315 175.878 174.600 -0.062 0.000 1.026 93 S CA 1.889 60.013 58.200 -0.127 0.000 0.981 93 S CB 0.667 63.766 63.200 -0.169 0.000 0.818 93 S HN -0.616 7.466 8.310 -0.231 0.090 0.472 94 G N -0.479 108.297 108.800 -0.040 0.000 2.162 94 G HA2 -0.343 3.643 3.960 0.043 0.000 0.260 94 G HA3 -0.343 3.621 3.960 0.007 0.000 0.260 94 G C -0.074 174.860 174.900 0.057 0.000 0.976 94 G CA 0.731 45.843 45.100 0.019 0.000 0.655 94 G HN -0.101 8.144 8.290 -0.075 0.000 0.533 95 L N -1.093 120.165 121.223 0.059 0.000 2.700 95 L HA 0.324 4.697 4.340 0.055 0.000 0.234 95 L C 0.587 177.560 176.870 0.173 0.000 1.156 95 L CA -2.013 52.870 54.840 0.072 0.000 0.946 95 L CB -0.292 41.778 42.059 0.019 0.000 1.216 95 L HN -0.216 7.968 8.230 0.025 0.061 0.493 96 F N 1.857 121.843 119.950 0.060 0.000 2.184 96 F HA -0.501 4.122 4.527 0.159 0.000 0.301 96 F C 0.902 176.704 175.800 0.004 0.000 1.076 96 F CA 2.108 60.154 58.000 0.077 0.000 1.295 96 F CB -0.545 38.495 39.000 0.067 0.000 1.026 96 F HN -0.353 8.054 8.300 0.295 0.070 0.494 97 K N -4.641 115.853 120.400 0.157 0.000 2.209 97 K HA -0.323 4.002 4.320 0.008 0.000 0.204 97 K C 0.889 177.478 176.600 -0.019 0.000 1.048 97 K CA 2.324 58.636 56.287 0.042 0.000 0.940 97 K CB -0.402 32.126 32.500 0.046 0.000 0.729 97 K HN -0.141 8.201 8.250 0.180 0.016 0.451 98 I N -3.568 116.943 120.570 -0.099 0.000 3.578 98 I HA -0.149 3.875 4.170 -0.243 0.000 0.295 98 I C -0.128 175.266 176.117 -1.204 0.000 1.280 98 I CA 0.275 61.339 61.300 -0.393 0.000 1.347 98 I CB 0.754 38.609 38.000 -0.242 0.000 1.051 98 I HN 0.184 8.201 8.210 -0.016 0.183 0.460 99 I N -2.589 117.698 120.570 -0.472 0.000 4.181 99 I HA 0.029 3.744 4.170 -0.759 0.000 0.331 99 I C -0.805 175.395 176.117 0.138 0.000 1.312 99 I CA -1.732 59.430 61.300 -0.230 0.000 1.146 99 I CB 1.277 39.426 38.000 0.248 0.000 1.074 99 I HN -0.242 7.687 8.210 -0.095 0.224 0.402 100 R N -0.220 120.300 120.500 0.034 0.000 2.485 100 R HA -0.472 3.786 4.340 -0.136 0.000 0.271 100 R C -2.463 173.769 176.300 -0.113 0.000 0.970 100 R CA 0.943 57.026 56.100 -0.028 0.000 0.849 100 R CB -1.541 28.813 30.300 0.091 0.000 2.213 100 R HN 0.007 8.066 8.270 -0.021 0.198 0.527 101 F N 1.558 121.215 119.950 -0.489 0.000 2.461 101 F HA 0.926 5.493 4.527 -0.255 -0.193 0.332 101 F C -0.199 175.390 175.800 -0.351 0.000 1.073 101 F CA -1.377 56.360 58.000 -0.439 0.000 1.017 101 F CB 3.532 42.134 39.000 -0.662 0.000 1.301 101 F HN -0.091 7.882 8.300 -0.544 0.000 0.492 102 E N -1.269 118.930 120.200 -0.001 0.000 2.249 102 E HA 0.280 4.609 4.350 -0.035 0.000 0.170 102 E C -2.276 174.389 176.600 0.110 0.000 0.969 102 E CA -1.326 55.070 56.400 -0.007 0.000 0.844 102 E CB 3.600 33.247 29.700 -0.089 0.000 2.113 102 E HN 0.134 8.494 8.360 0.001 0.000 0.438 103 Q N -0.351 119.474 119.800 0.041 0.000 2.961 103 Q HA 0.206 4.615 4.340 0.115 0.000 0.223 103 Q C -0.772 175.243 176.000 0.025 0.000 0.859 103 Q CA -0.686 55.154 55.803 0.062 0.000 0.771 103 Q CB 1.645 30.415 28.738 0.053 0.000 1.389 103 Q HN 0.163 8.430 8.270 -0.005 0.000 0.460 104 S N 4.223 119.935 115.700 0.020 0.000 2.395 104 S HA -0.556 3.911 4.470 -0.004 0.000 0.352 104 S C 1.426 176.017 174.600 -0.015 0.000 1.154 104 S CA 3.774 61.976 58.200 0.003 0.000 2.485 104 S CB -0.604 62.605 63.200 0.015 0.000 2.219 104 S HN 0.396 8.727 8.310 0.036 0.000 0.539 105 E N 2.388 122.583 120.200 -0.009 0.000 2.271 105 E HA -0.485 3.856 4.350 -0.014 0.000 0.209 105 E C 1.867 178.449 176.600 -0.031 0.000 1.046 105 E CA 3.074 59.464 56.400 -0.017 0.000 0.840 105 E CB -0.472 29.220 29.700 -0.013 0.000 0.738 105 E HN 0.676 8.993 8.360 0.001 0.043 0.470 106 Q N -0.429 119.345 119.800 -0.044 0.000 2.437 106 Q HA -0.312 3.991 4.340 -0.062 0.000 0.210 106 Q C 1.588 177.548 176.000 -0.066 0.000 0.972 106 Q CA 1.951 57.714 55.803 -0.067 0.000 0.903 106 Q CB -0.540 28.137 28.738 -0.101 0.000 0.967 106 Q HN -0.169 8.151 8.270 -0.040 -0.074 0.486 107 Q N 0.587 120.357 119.800 -0.051 0.000 2.294 107 Q HA -0.404 3.906 4.340 -0.051 0.000 0.215 107 Q C 0.876 176.849 176.000 -0.044 0.000 1.000 107 Q CA 3.072 58.849 55.803 -0.044 0.000 0.916 107 Q CB -0.308 28.413 28.738 -0.027 0.000 0.932 107 Q HN 1.151 9.169 8.270 -0.041 0.228 0.420 108 A N -2.081 120.713 122.820 -0.044 0.000 1.862 108 A HA -0.065 4.233 4.320 -0.037 0.000 0.211 108 A C 1.924 179.474 177.584 -0.057 0.000 1.220 108 A CA 1.927 53.939 52.037 -0.043 0.000 0.616 108 A CB -0.204 18.775 19.000 -0.035 0.000 0.878 108 A HN -0.767 7.328 8.150 -0.042 0.030 0.453 109 L N -0.743 120.442 121.223 -0.064 0.000 2.265 109 L HA -0.266 4.027 4.340 -0.078 0.000 0.215 109 L C 2.237 179.048 176.870 -0.099 0.000 1.117 109 L CA 1.743 56.535 54.840 -0.080 0.000 0.782 109 L CB 0.086 42.099 42.059 -0.077 0.000 0.914 109 L HN -0.171 7.981 8.230 -0.059 0.042 0.441 110 L N -0.504 120.661 121.223 -0.096 0.000 2.079 110 L HA -0.306 3.954 4.340 -0.135 0.000 0.210 110 L C 1.443 178.252 176.870 -0.100 0.000 1.081 110 L CA 2.895 57.669 54.840 -0.110 0.000 0.752 110 L CB -0.052 41.946 42.059 -0.101 0.000 0.896 110 L HN 1.016 9.106 8.230 -0.084 0.089 0.433 111 T N -1.629 112.876 114.554 -0.082 0.000 3.093 111 T HA -0.212 4.110 4.350 -0.046 0.000 0.270 111 T C 0.511 175.130 174.700 -0.135 0.000 1.170 111 T CA 3.154 65.211 62.100 -0.071 0.000 1.072 111 T CB 0.312 69.151 68.868 -0.049 0.000 0.863 111 T HN -0.459 7.634 8.240 -0.072 0.104 0.562 112 L N -4.587 116.537 121.223 -0.166 0.000 3.539 112 L HA -0.188 4.025 4.340 -0.212 0.000 0.431 112 L C -0.261 176.481 176.870 -0.214 0.000 0.816 112 L CA 0.390 55.080 54.840 -0.249 0.000 2.053 112 L CB -1.385 40.383 42.059 -0.485 0.000 1.490 112 L HN -0.198 7.707 8.230 -0.137 0.243 0.523 113 G N -1.100 107.612 108.800 -0.147 0.000 2.337 113 G HA2 -0.372 3.535 3.960 -0.088 0.000 0.290 113 G HA3 -0.372 3.528 3.960 -0.101 0.000 0.290 113 G C -0.766 174.066 174.900 -0.113 0.000 1.003 113 G CA 1.232 46.266 45.100 -0.111 0.000 0.825 113 G HN -0.077 8.006 8.290 -0.128 0.130 0.509 114 V N -0.863 118.965 119.914 -0.143 0.000 2.881 114 V HA 0.029 4.103 4.120 -0.077 0.000 0.254 114 V C -1.910 174.132 176.094 -0.086 0.000 0.880 114 V CA -1.340 60.888 62.300 -0.120 0.000 0.926 114 V CB 0.858 32.588 31.823 -0.154 0.000 1.033 114 V HN -0.739 7.324 8.190 -0.169 0.026 0.501 115 A N 1.578 124.374 122.820 -0.040 0.000 1.229 115 A HA 0.066 4.450 4.320 0.013 -0.056 0.210 115 A C -1.436 176.143 177.584 -0.008 0.000 1.333 115 A CA -0.387 51.649 52.037 -0.002 0.000 1.261 115 A CB 0.655 19.675 19.000 0.032 0.000 0.590 115 A HN -0.159 7.967 8.150 -0.042 0.000 0.593 116 S N 0.000 115.696 115.700 -0.007 0.000 2.498 116 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 116 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 116 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 116 S HN 0.000 8.307 8.310 -0.005 0.000 0.517