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 2jzx_1_A DATA FIRST_RESID 10 DATA SEQUENCE KNVTLTIRLL MHGKEVGSII GKKGESVKKM REESGARINI SEGNCPERII DATA SEQUENCE TLAGPTNAIF KAFAMIIDKL EEDISSSMTN STAASRPPVT LRLVVPASQC DATA SEQUENCE GSLIGKGGCK IKEIRESTGA QVQVAGDMLP NSTERAITIA GIPQSIIECV DATA SEQUENCE KQICVVMLET 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 10 K HA 0.000 4.310 4.320 -0.016 0.000 0.191 10 K C 0.000 176.584 176.600 -0.026 0.000 0.988 10 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 10 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 11 N N 0.183 118.863 118.700 -0.034 0.000 2.804 11 N HA 0.183 4.904 4.740 -0.032 0.000 0.233 11 N C -1.188 174.303 175.510 -0.032 0.000 1.020 11 N CA 0.492 53.520 53.050 -0.037 0.000 1.164 11 N CB 1.191 39.647 38.487 -0.053 0.000 1.571 11 N HN -0.140 8.218 8.380 -0.037 0.000 0.551 12 V N -1.076 118.816 119.914 -0.036 0.000 3.007 12 V HA 0.216 4.322 4.120 -0.022 0.000 0.311 12 V C -1.665 174.415 176.094 -0.024 0.000 1.120 12 V CA -0.696 61.587 62.300 -0.028 0.000 0.980 12 V CB 3.344 35.148 31.823 -0.031 0.000 1.033 12 V HN -0.392 7.771 8.190 -0.046 0.000 0.429 13 T N 3.626 118.171 114.554 -0.015 0.000 2.943 13 T HA 0.622 4.967 4.350 -0.008 0.000 0.284 13 T C -1.843 172.852 174.700 -0.008 0.000 1.015 13 T CA -1.650 60.445 62.100 -0.009 0.000 1.042 13 T CB 0.738 69.603 68.868 -0.004 0.000 1.055 13 T HN -0.158 8.074 8.240 -0.014 0.000 0.500 14 L N 2.562 123.783 121.223 -0.003 0.000 2.630 14 L HA 0.440 4.777 4.340 -0.005 0.000 0.258 14 L C -2.035 174.836 176.870 0.002 0.000 1.072 14 L CA -0.669 54.168 54.840 -0.005 0.000 0.885 14 L CB 4.688 46.739 42.059 -0.013 0.000 1.502 14 L HN -0.023 8.105 8.230 0.002 0.103 0.406 15 T N 1.078 115.633 114.554 0.001 0.000 2.971 15 T HA 0.498 4.979 4.350 0.022 -0.118 0.304 15 T C -1.666 173.043 174.700 0.016 0.000 1.038 15 T CA -0.544 61.564 62.100 0.014 0.000 1.007 15 T CB 1.309 70.185 68.868 0.015 0.000 1.055 15 T HN -0.049 8.187 8.240 -0.006 0.000 0.451 16 I N 5.265 125.861 120.570 0.043 0.000 2.512 16 I HA 0.323 4.524 4.170 0.052 0.000 0.287 16 I C -2.930 173.255 176.117 0.113 0.000 1.069 16 I CA -0.758 60.589 61.300 0.077 0.000 1.056 16 I CB 4.071 42.125 38.000 0.089 0.000 1.229 16 I HN 0.946 9.189 8.210 0.055 0.000 0.429 17 R N 8.327 128.882 120.500 0.091 0.000 2.229 17 R HA 0.259 4.639 4.340 0.066 0.000 0.332 17 R C -1.211 175.134 176.300 0.076 0.000 0.989 17 R CA -1.106 55.036 56.100 0.070 0.000 0.842 17 R CB 0.843 31.167 30.300 0.041 0.000 1.119 17 R HN 0.654 8.970 8.270 0.078 0.000 0.456 18 L N 3.838 125.096 121.223 0.059 0.000 2.276 18 L HA 0.154 4.517 4.340 0.037 0.000 0.286 18 L C -1.797 175.070 176.870 -0.005 0.000 1.061 18 L CA -0.545 54.307 54.840 0.020 0.000 0.807 18 L CB 1.186 43.226 42.059 -0.032 0.000 1.177 18 L HN 0.687 8.848 8.230 0.055 0.101 0.429 19 L N 4.974 126.190 121.223 -0.011 0.000 2.349 19 L HA 0.567 5.016 4.340 -0.033 -0.129 0.278 19 L C -2.538 174.311 176.870 -0.036 0.000 0.996 19 L CA -0.904 53.919 54.840 -0.028 0.000 0.825 19 L CB 2.758 44.802 42.059 -0.026 0.000 1.243 19 L HN 0.131 8.360 8.230 -0.003 0.000 0.412 20 M N 3.425 122.996 119.600 -0.048 0.000 2.683 20 M HA 0.289 4.768 4.480 -0.001 0.000 0.274 20 M C -2.276 173.992 176.300 -0.053 0.000 1.272 20 M CA -2.080 53.206 55.300 -0.024 0.000 0.833 20 M CB 5.117 37.716 32.600 -0.002 0.000 1.708 20 M HN 0.565 8.822 8.290 -0.054 0.000 0.463 21 H N 0.618 119.677 119.070 -0.018 0.000 2.732 21 H HA 0.352 5.213 4.556 -0.012 -0.312 0.351 21 H C 1.900 177.219 175.328 -0.016 0.000 1.090 21 H CA 1.383 57.422 56.048 -0.015 0.000 1.431 21 H CB 1.459 31.212 29.762 -0.014 0.000 1.447 21 H HN 0.369 8.777 8.280 0.213 0.000 0.582 22 G N 3.297 112.145 108.800 0.081 0.000 2.507 22 G HA2 -0.512 3.460 3.960 0.019 0.000 0.221 22 G HA3 -0.512 3.471 3.960 0.038 0.000 0.221 22 G C -0.319 174.609 174.900 0.046 0.000 1.119 22 G CA 2.490 47.617 45.100 0.044 0.000 0.751 22 G HN 0.270 8.596 8.290 0.060 0.000 0.574 23 K N -0.089 120.352 120.400 0.068 0.000 2.044 23 K HA -0.280 4.053 4.320 0.021 0.000 0.204 23 K C 2.016 178.629 176.600 0.023 0.000 1.049 23 K CA 2.400 58.707 56.287 0.033 0.000 0.945 23 K CB -1.440 31.070 32.500 0.018 0.000 0.724 23 K HN -0.043 8.243 8.250 0.113 0.031 0.440 24 E N 0.892 121.115 120.200 0.038 0.000 2.028 24 E HA -0.275 4.076 4.350 0.001 0.000 0.191 24 E C 2.302 178.905 176.600 0.006 0.000 0.988 24 E CA 3.001 59.412 56.400 0.018 0.000 0.799 24 E CB -0.298 29.420 29.700 0.030 0.000 0.755 24 E HN -0.371 8.034 8.360 0.075 0.000 0.447 25 V N -0.463 119.459 119.914 0.014 0.000 2.469 25 V HA -0.386 3.722 4.120 -0.021 0.000 0.251 25 V C 1.237 177.326 176.094 -0.009 0.000 1.064 25 V CA 3.462 65.758 62.300 -0.006 0.000 1.066 25 V CB -0.148 31.671 31.823 -0.007 0.000 0.667 25 V HN 0.351 8.564 8.190 0.038 0.000 0.461 26 G N -1.885 106.916 108.800 0.000 0.000 2.418 26 G HA2 -0.391 3.567 3.960 -0.004 0.000 0.217 26 G HA3 -0.391 3.627 3.960 0.002 -0.057 0.217 26 G C 0.976 175.872 174.900 -0.007 0.000 1.158 26 G CA 2.510 47.609 45.100 -0.002 0.000 0.771 26 G HN -0.349 7.838 8.290 0.010 0.109 0.545 27 S N 0.772 116.467 115.700 -0.009 0.000 2.423 27 S HA -0.272 4.192 4.470 -0.011 0.000 0.231 27 S C 1.872 176.461 174.600 -0.018 0.000 1.014 27 S CA 2.951 61.144 58.200 -0.013 0.000 0.965 27 S CB 0.145 63.337 63.200 -0.014 0.000 0.785 27 S HN -0.589 7.629 8.310 -0.006 0.088 0.495 28 I N 0.381 120.937 120.570 -0.023 0.000 2.584 28 I HA -0.230 3.920 4.170 -0.034 0.000 0.255 28 I C 1.297 177.398 176.117 -0.027 0.000 1.145 28 I CA -0.056 61.225 61.300 -0.032 0.000 1.462 28 I CB -0.899 37.072 38.000 -0.048 0.000 1.102 28 I HN -0.741 7.309 8.210 -0.020 0.147 0.433 29 I N -2.155 118.403 120.570 -0.020 0.000 2.226 29 I HA -0.361 3.799 4.170 -0.017 0.000 0.245 29 I C 0.233 176.343 176.117 -0.012 0.000 1.100 29 I CA -0.051 61.240 61.300 -0.015 0.000 1.374 29 I CB -0.506 37.488 38.000 -0.010 0.000 1.057 29 I HN 0.100 8.098 8.210 -0.018 0.201 0.413 30 G N -3.439 105.355 108.800 -0.011 0.000 2.692 30 G HA2 -0.405 3.550 3.960 -0.009 0.000 0.686 30 G HA3 -0.405 3.551 3.960 -0.008 0.000 0.686 30 G C -1.557 173.339 174.900 -0.006 0.000 1.243 30 G CA -0.656 44.439 45.100 -0.009 0.000 0.782 30 G HN -0.751 7.533 8.290 -0.011 0.000 0.625 31 K N 2.735 123.132 120.400 -0.005 0.000 2.414 31 K HA -0.198 4.120 4.320 -0.004 0.000 0.272 31 K C 1.131 177.729 176.600 -0.003 0.000 0.993 31 K CA -0.238 56.047 56.287 -0.004 0.000 0.964 31 K CB 0.458 32.956 32.500 -0.003 0.000 0.925 31 K HN 0.139 8.386 8.250 -0.006 0.000 0.487 32 K N 0.355 120.753 120.400 -0.002 0.000 3.048 32 K HA -0.443 3.876 4.320 -0.001 0.000 0.274 32 K C 0.084 176.683 176.600 -0.001 0.000 1.098 32 K CA 1.002 57.288 56.287 -0.001 0.000 0.807 32 K CB -2.481 30.018 32.500 -0.001 0.000 1.217 32 K HN 0.614 8.863 8.250 -0.002 0.000 0.477 33 G N -2.311 106.488 108.800 -0.002 0.000 2.225 33 G HA2 -0.465 3.494 3.960 -0.003 0.000 0.272 33 G HA3 -0.465 3.495 3.960 -0.001 0.000 0.272 33 G C 0.138 175.038 174.900 -0.001 0.000 0.996 33 G CA 1.164 46.263 45.100 -0.002 0.000 0.710 33 G HN -0.084 8.145 8.290 -0.002 0.059 0.522 34 E N -0.059 120.140 120.200 -0.001 0.000 2.216 34 E HA -0.292 4.059 4.350 0.001 0.000 0.192 34 E C 1.119 177.719 176.600 0.000 0.000 0.988 34 E CA 2.105 58.505 56.400 0.000 0.000 0.834 34 E CB 0.123 29.823 29.700 0.000 0.000 0.772 34 E HN -0.484 7.799 8.360 -0.001 0.076 0.479 35 S N 0.072 115.771 115.700 -0.001 0.000 2.377 35 S HA -0.198 4.272 4.470 -0.001 0.000 0.223 35 S C 2.143 176.742 174.600 -0.002 0.000 1.030 35 S CA 3.637 61.836 58.200 -0.002 0.000 0.970 35 S CB -0.189 63.008 63.200 -0.005 0.000 0.830 35 S HN -0.593 7.688 8.310 -0.002 0.028 0.473 36 V N -0.851 119.061 119.914 -0.003 0.000 2.626 36 V HA -0.428 3.689 4.120 -0.004 0.000 0.252 36 V C 1.430 177.526 176.094 0.003 0.000 1.067 36 V CA 3.461 65.760 62.300 -0.002 0.000 1.081 36 V CB -0.794 31.027 31.823 -0.003 0.000 0.686 36 V HN -0.406 7.782 8.190 -0.003 0.000 0.468 37 K N -0.114 120.288 120.400 0.003 0.000 2.103 37 K HA -0.221 4.103 4.320 0.007 0.000 0.204 37 K C 1.866 178.470 176.600 0.007 0.000 1.052 37 K CA 2.198 58.488 56.287 0.005 0.000 0.945 37 K CB -0.573 31.930 32.500 0.004 0.000 0.722 37 K HN -0.545 7.581 8.250 0.002 0.125 0.443 38 K N -0.101 120.303 120.400 0.006 0.000 2.155 38 K HA -0.219 4.106 4.320 0.009 0.000 0.203 38 K C 2.417 179.024 176.600 0.011 0.000 1.052 38 K CA 3.008 59.300 56.287 0.008 0.000 0.948 38 K CB -0.469 32.035 32.500 0.006 0.000 0.728 38 K HN -0.492 7.645 8.250 0.004 0.116 0.448 39 M N 0.470 120.076 119.600 0.010 0.000 2.067 39 M HA -0.356 4.133 4.480 0.015 0.000 0.260 39 M C 2.036 178.349 176.300 0.022 0.000 1.069 39 M CA 3.589 58.898 55.300 0.014 0.000 1.117 39 M CB -0.094 32.510 32.600 0.006 0.000 1.334 39 M HN 0.208 8.294 8.290 0.006 0.208 0.407 40 R N -1.008 119.504 120.500 0.020 0.000 2.080 40 R HA -0.396 3.962 4.340 0.030 0.000 0.236 40 R C 2.095 178.409 176.300 0.024 0.000 1.137 40 R CA 3.598 59.712 56.100 0.024 0.000 0.943 40 R CB -0.349 29.962 30.300 0.019 0.000 0.846 40 R HN -0.452 7.827 8.270 0.015 0.000 0.431 41 E N -1.786 118.425 120.200 0.019 0.000 2.130 41 E HA -0.269 4.091 4.350 0.017 0.000 0.196 41 E C 1.687 178.300 176.600 0.022 0.000 0.998 41 E CA 2.754 59.165 56.400 0.018 0.000 0.806 41 E CB -0.240 29.469 29.700 0.014 0.000 0.738 41 E HN -0.511 7.859 8.360 0.016 0.000 0.459 42 E N -3.589 116.626 120.200 0.025 0.000 2.250 42 E HA -0.087 4.279 4.350 0.027 0.000 0.192 42 E C 1.405 178.030 176.600 0.041 0.000 0.986 42 E CA 1.386 57.804 56.400 0.030 0.000 0.849 42 E CB 0.676 30.393 29.700 0.029 0.000 0.797 42 E HN -0.513 7.760 8.360 0.023 0.102 0.482 43 S N -1.967 113.760 115.700 0.045 0.000 2.335 43 S HA -0.235 4.278 4.470 0.072 0.000 0.217 43 S C 1.071 175.703 174.600 0.052 0.000 1.032 43 S CA 2.741 60.977 58.200 0.059 0.000 0.985 43 S CB 1.720 64.959 63.200 0.065 0.000 0.896 43 S HN -0.035 8.099 8.310 0.038 0.199 0.445 44 G N 1.333 110.157 108.800 0.040 0.000 2.199 44 G HA2 -0.424 3.552 3.960 0.026 0.000 0.254 44 G HA3 -0.424 3.555 3.960 0.031 0.000 0.254 44 G C -1.632 173.288 174.900 0.033 0.000 0.982 44 G CA 0.230 45.350 45.100 0.032 0.000 0.632 44 G HN 0.219 8.532 8.290 0.037 0.000 0.529 45 A N 1.311 124.157 122.820 0.043 0.000 2.303 45 A HA 0.192 4.532 4.320 0.033 0.001 0.320 45 A C -0.372 177.237 177.584 0.040 0.000 1.192 45 A CA -1.018 51.044 52.037 0.042 0.000 0.821 45 A CB 1.578 20.611 19.000 0.055 0.000 1.188 45 A HN -0.334 7.765 8.150 0.050 0.082 0.492 46 R N 2.943 123.461 120.500 0.031 0.000 3.853 46 R HA -0.351 4.003 4.340 0.024 0.000 0.254 46 R C -1.324 174.996 176.300 0.034 0.000 0.565 46 R CA 0.732 56.849 56.100 0.028 0.000 1.000 46 R CB -0.274 30.040 30.300 0.023 0.000 0.943 46 R HN -0.016 8.271 8.270 0.027 0.000 0.331 47 I N 5.327 125.915 120.570 0.030 0.000 2.362 47 I HA 0.178 4.535 4.170 0.038 -0.164 0.289 47 I C -1.445 174.684 176.117 0.021 0.000 0.994 47 I CA -0.981 60.337 61.300 0.031 0.000 1.158 47 I CB 0.928 38.947 38.000 0.032 0.000 1.315 47 I HN -0.054 8.172 8.210 0.026 0.000 0.451 48 N N 6.080 124.792 118.700 0.019 0.000 2.697 48 N HA 0.306 5.052 4.740 0.010 0.000 0.272 48 N C -2.260 173.255 175.510 0.009 0.000 1.381 48 N CA -1.718 51.339 53.050 0.012 0.000 0.797 48 N CB 4.611 43.106 38.487 0.012 0.000 1.523 48 N HN 0.346 8.626 8.380 0.024 0.115 0.518 49 I N -1.254 119.318 120.570 0.004 0.000 2.785 49 I HA 0.679 5.059 4.170 -0.000 -0.210 0.302 49 I C -0.544 175.573 176.117 -0.001 0.000 1.069 49 I CA -1.407 59.893 61.300 0.000 0.000 1.045 49 I CB 4.086 42.084 38.000 -0.003 0.000 1.236 49 I HN 0.245 8.458 8.210 0.004 0.000 0.429 50 S N 1.694 117.391 115.700 -0.005 0.000 2.806 50 S HA 0.330 4.798 4.470 -0.004 0.000 0.306 50 S C -0.869 173.724 174.600 -0.011 0.000 1.167 50 S CA -1.730 56.467 58.200 -0.006 0.000 0.847 50 S CB 1.785 64.982 63.200 -0.004 0.000 1.216 50 S HN 0.416 8.627 8.310 -0.007 0.095 0.532 51 E N -0.822 119.371 120.200 -0.012 0.000 3.218 51 E HA 0.037 4.377 4.350 -0.016 0.000 0.265 51 E C -0.522 176.063 176.600 -0.025 0.000 1.393 51 E CA -0.116 56.274 56.400 -0.016 0.000 1.160 51 E CB 1.032 30.724 29.700 -0.013 0.000 1.272 51 E HN 0.291 8.645 8.360 -0.009 0.000 0.720 52 G N -1.676 107.106 108.800 -0.030 0.000 3.247 52 G HA2 0.020 3.957 3.960 -0.038 0.000 0.243 52 G HA3 0.020 3.991 3.960 -0.056 -0.045 0.243 52 G C -1.012 173.859 174.900 -0.047 0.000 3.838 52 G CA -0.537 44.537 45.100 -0.044 0.000 0.438 52 G HN -0.007 8.269 8.290 -0.025 0.000 0.304 53 N N 1.217 119.897 118.700 -0.034 0.000 2.334 53 N HA -0.296 4.429 4.740 -0.023 0.000 0.187 53 N C 0.428 175.915 175.510 -0.040 0.000 1.016 53 N CA 1.953 54.986 53.050 -0.028 0.000 0.879 53 N CB 0.458 38.934 38.487 -0.018 0.000 0.965 53 N HN 0.383 8.746 8.380 -0.028 0.000 0.438 54 C N -1.395 117.870 119.300 -0.059 0.000 2.684 54 C HA 0.077 4.503 4.460 -0.056 0.000 0.283 54 C C -0.135 174.746 174.990 -0.180 0.000 1.346 54 C CA 0.955 59.924 59.018 -0.083 0.000 1.707 54 C CB -1.378 26.321 27.740 -0.068 0.000 2.137 54 C HN -0.133 8.013 8.230 -0.057 0.050 0.544 55 P HA 0.085 4.072 4.420 -0.722 0.000 0.222 55 P C -0.806 176.341 177.300 -0.256 0.000 1.157 55 P CA 1.557 64.435 63.100 -0.371 0.000 0.816 55 P CB 0.584 32.149 31.700 -0.225 0.000 0.813 56 E N -7.312 112.810 120.200 -0.130 0.000 4.514 56 E HA -0.461 3.923 4.350 -0.050 -0.064 0.249 56 E C -0.918 175.654 176.600 -0.048 0.000 0.749 56 E CA 1.993 58.352 56.400 -0.067 0.000 2.189 56 E CB -1.457 28.218 29.700 -0.042 0.000 1.732 56 E HN 0.429 8.617 8.360 -0.114 0.103 0.540 57 R N -1.294 119.172 120.500 -0.058 0.000 2.574 57 R HA 0.379 4.702 4.340 -0.028 0.000 0.288 57 R C -2.501 173.776 176.300 -0.039 0.000 1.004 57 R CA -0.819 55.260 56.100 -0.036 0.000 0.895 57 R CB 3.918 34.205 30.300 -0.023 0.000 1.191 57 R HN -0.667 7.450 8.270 -0.088 0.100 0.444 58 I N 4.094 124.648 120.570 -0.027 0.000 2.534 58 I HA 0.612 4.948 4.170 -0.024 -0.180 0.286 58 I C -1.458 174.653 176.117 -0.010 0.000 1.094 58 I CA -1.074 60.214 61.300 -0.020 0.000 1.055 58 I CB 3.526 41.516 38.000 -0.018 0.000 1.225 58 I HN -0.169 8.029 8.210 -0.021 0.000 0.435 59 I N 8.007 128.572 120.570 -0.008 0.000 2.291 59 I HA 0.427 4.794 4.170 0.001 -0.196 0.290 59 I C -0.071 176.059 176.117 0.021 0.000 1.050 59 I CA -1.061 60.240 61.300 0.001 0.000 1.245 59 I CB 0.456 38.450 38.000 -0.010 0.000 1.405 59 I HN 0.747 8.859 8.210 -0.014 0.090 0.478 60 T N 10.800 125.368 114.554 0.023 0.000 2.739 60 T HA 0.111 4.486 4.350 0.041 0.000 0.298 60 T C -1.243 173.483 174.700 0.044 0.000 0.929 60 T CA 0.719 62.840 62.100 0.034 0.000 1.014 60 T CB 0.118 69.000 68.868 0.023 0.000 0.914 60 T HN 0.671 8.817 8.240 0.016 0.103 0.509 61 L N 9.207 130.471 121.223 0.068 0.000 2.317 61 L HA 0.885 5.508 4.340 0.063 -0.245 0.281 61 L C -2.480 174.428 176.870 0.064 0.000 1.024 61 L CA -1.708 53.178 54.840 0.078 0.000 0.810 61 L CB 3.632 45.770 42.059 0.132 0.000 1.240 61 L HN 0.435 8.713 8.230 0.081 0.000 0.427 62 A N 3.549 126.399 122.820 0.050 0.000 2.459 62 A HA 0.808 5.271 4.320 0.034 -0.123 0.296 62 A C -2.170 175.433 177.584 0.033 0.000 1.039 62 A CA -1.260 50.798 52.037 0.036 0.000 0.698 62 A CB 3.372 22.388 19.000 0.026 0.000 1.261 62 A HN 0.700 8.772 8.150 0.050 0.109 0.405 63 G N -0.445 108.371 108.800 0.027 0.000 2.339 63 G HA2 0.027 3.998 3.960 0.017 0.000 0.302 63 G HA3 0.027 4.006 3.960 0.031 0.000 0.302 63 G C -3.331 171.580 174.900 0.018 0.000 1.425 63 G CA -0.110 45.004 45.100 0.024 0.000 0.899 63 G HN 0.131 8.434 8.290 0.023 0.000 0.619 64 P HA -0.177 4.472 4.420 -0.009 -0.235 0.269 64 P C 0.795 178.097 177.300 0.004 0.000 1.205 64 P CA -0.513 62.586 63.100 -0.002 0.000 0.780 64 P CB 0.886 32.580 31.700 -0.009 0.000 0.858 65 T N 1.431 115.972 114.554 -0.022 0.000 2.759 65 T HA -0.520 3.852 4.350 0.038 0.000 0.269 65 T C 1.779 176.469 174.700 -0.016 0.000 1.042 65 T CA 4.128 66.214 62.100 -0.023 0.000 1.140 65 T CB -0.274 68.525 68.868 -0.116 0.000 0.864 65 T HN 0.002 8.219 8.240 -0.038 0.000 0.455 66 N N 0.930 119.592 118.700 -0.063 0.000 2.080 66 N HA -0.313 4.366 4.740 -0.102 0.000 0.189 66 N C 1.019 176.578 175.510 0.081 0.000 1.036 66 N CA 3.650 56.679 53.050 -0.034 0.000 0.846 66 N CB -0.532 37.925 38.487 -0.049 0.000 1.015 66 N HN 0.129 8.450 8.380 -0.070 0.017 0.423 67 A N 0.478 123.335 122.820 0.060 0.000 1.908 67 A HA -0.263 4.225 4.320 0.074 -0.124 0.218 67 A C 2.563 180.218 177.584 0.117 0.000 1.181 67 A CA 2.817 54.900 52.037 0.077 0.000 0.627 67 A CB -0.598 18.433 19.000 0.052 0.000 0.818 67 A HN -0.083 8.086 8.150 0.031 0.000 0.445 68 I N -1.529 119.115 120.570 0.124 0.000 2.315 68 I HA -0.510 3.747 4.170 0.145 0.000 0.248 68 I C 0.885 177.115 176.117 0.188 0.000 1.117 68 I CA 3.743 65.124 61.300 0.135 0.000 1.404 68 I CB 0.180 38.214 38.000 0.056 0.000 1.071 68 I HN -0.176 8.093 8.210 0.098 0.000 0.419 69 F N -0.007 119.941 119.950 -0.003 0.000 2.095 69 F HA -0.512 4.010 4.527 -0.008 0.000 0.298 69 F C 1.954 177.796 175.800 0.070 0.000 1.104 69 F CA 4.231 62.240 58.000 0.014 0.000 1.232 69 F CB -0.436 38.562 39.000 -0.003 0.000 0.987 69 F HN 0.039 8.380 8.300 0.376 0.184 0.475 70 K N -1.353 119.186 120.400 0.232 0.000 2.025 70 K HA -0.337 4.064 4.320 0.134 0.000 0.207 70 K C 2.216 178.889 176.600 0.121 0.000 1.049 70 K CA 2.542 58.917 56.287 0.146 0.000 0.933 70 K CB -0.622 31.947 32.500 0.115 0.000 0.714 70 K HN -0.350 8.047 8.250 0.245 0.000 0.438 71 A N 0.824 123.730 122.820 0.144 0.000 1.859 71 A HA -0.291 4.082 4.320 0.088 0.000 0.217 71 A C 1.930 179.604 177.584 0.150 0.000 1.198 71 A CA 3.196 55.315 52.037 0.137 0.000 0.629 71 A CB -0.661 18.439 19.000 0.166 0.000 0.830 71 A HN -0.333 7.910 8.150 0.155 0.000 0.446 72 F N -1.512 118.423 119.950 -0.026 0.000 2.126 72 F HA -0.410 4.091 4.527 -0.043 0.000 0.299 72 F C 1.894 177.652 175.800 -0.069 0.000 1.096 72 F CA 3.402 61.366 58.000 -0.060 0.000 1.255 72 F CB -0.351 38.583 39.000 -0.110 0.000 0.997 72 F HN 0.166 8.711 8.300 0.408 0.000 0.479 73 A N -1.033 121.846 122.820 0.098 0.000 1.969 73 A HA -0.287 4.038 4.320 0.008 0.000 0.218 73 A C 2.206 179.795 177.584 0.008 0.000 1.169 73 A CA 2.870 54.923 52.037 0.027 0.000 0.635 73 A CB -0.788 18.227 19.000 0.024 0.000 0.810 73 A HN -0.382 7.758 8.150 0.126 0.085 0.445 74 M N -1.170 118.440 119.600 0.017 0.000 2.123 74 M HA -0.352 4.130 4.480 0.003 0.000 0.263 74 M C 2.138 178.421 176.300 -0.029 0.000 1.069 74 M CA 4.323 59.624 55.300 0.002 0.000 1.133 74 M CB 0.572 33.181 32.600 0.015 0.000 1.356 74 M HN -0.201 7.988 8.290 0.043 0.126 0.415 75 I N -2.250 118.284 120.570 -0.060 0.000 2.226 75 I HA -0.355 3.771 4.170 -0.075 0.000 0.245 75 I C 1.758 177.811 176.117 -0.106 0.000 1.100 75 I CA 3.461 64.699 61.300 -0.103 0.000 1.374 75 I CB -0.471 37.417 38.000 -0.186 0.000 1.057 75 I HN 0.222 8.401 8.210 -0.051 0.000 0.413 76 I N -3.612 116.890 120.570 -0.113 0.000 2.286 76 I HA -0.508 3.599 4.170 -0.104 0.000 0.248 76 I C 1.446 177.532 176.117 -0.052 0.000 1.115 76 I CA 3.535 64.781 61.300 -0.089 0.000 1.392 76 I CB -0.555 37.401 38.000 -0.074 0.000 1.065 76 I HN -0.348 7.792 8.210 -0.118 0.000 0.418 77 D N 1.146 121.523 120.400 -0.038 0.000 2.144 77 D HA -0.277 4.351 4.640 -0.021 0.000 0.200 77 D C 2.186 178.471 176.300 -0.024 0.000 0.978 77 D CA 3.637 57.623 54.000 -0.024 0.000 0.833 77 D CB -0.009 40.784 40.800 -0.013 0.000 0.961 77 D HN -0.548 7.699 8.370 -0.038 0.100 0.470 78 K N -1.060 119.322 120.400 -0.030 0.000 2.097 78 K HA -0.314 3.994 4.320 -0.020 0.000 0.206 78 K C 2.280 178.863 176.600 -0.029 0.000 1.049 78 K CA 3.413 59.684 56.287 -0.027 0.000 0.933 78 K CB -0.078 32.403 32.500 -0.031 0.000 0.717 78 K HN -0.265 7.877 8.250 -0.036 0.086 0.442 79 L N -1.320 119.881 121.223 -0.038 0.000 2.240 79 L HA -0.139 4.182 4.340 -0.032 0.000 0.211 79 L C 1.405 178.258 176.870 -0.028 0.000 1.106 79 L CA 2.629 57.447 54.840 -0.036 0.000 0.793 79 L CB -0.025 42.006 42.059 -0.047 0.000 0.927 79 L HN -0.494 7.597 8.230 -0.046 0.112 0.446 80 E N -0.266 119.919 120.200 -0.026 0.000 2.112 80 E HA -0.308 4.030 4.350 -0.019 0.000 0.190 80 E C 2.351 178.942 176.600 -0.015 0.000 0.979 80 E CA 3.442 59.830 56.400 -0.019 0.000 0.814 80 E CB -0.110 29.579 29.700 -0.018 0.000 0.762 80 E HN -0.390 7.811 8.360 -0.029 0.142 0.460 81 E N -2.422 117.769 120.200 -0.015 0.000 2.152 81 E HA -0.240 4.105 4.350 -0.010 0.000 0.192 81 E C 0.830 177.424 176.600 -0.012 0.000 0.983 81 E CA 2.525 58.918 56.400 -0.011 0.000 0.818 81 E CB 0.064 29.758 29.700 -0.010 0.000 0.758 81 E HN 0.016 8.366 8.360 -0.017 0.000 0.467 82 D N -2.305 118.087 120.400 -0.014 0.000 2.077 82 D HA -0.101 4.532 4.640 -0.012 0.000 0.196 82 D C 2.551 178.843 176.300 -0.013 0.000 0.986 82 D CA 2.667 56.659 54.000 -0.014 0.000 0.829 82 D CB 1.102 41.893 40.800 -0.016 0.000 0.983 82 D HN -0.675 7.668 8.370 -0.017 0.017 0.453 83 I N -4.718 115.843 120.570 -0.015 0.000 2.264 83 I HA -0.342 3.820 4.170 -0.014 0.000 0.248 83 I C 1.473 177.584 176.117 -0.011 0.000 1.111 83 I CA 2.894 64.186 61.300 -0.014 0.000 1.382 83 I CB -0.384 37.607 38.000 -0.015 0.000 1.060 83 I HN -0.758 7.442 8.210 -0.017 0.000 0.418 84 S N -1.683 114.011 115.700 -0.011 0.000 2.582 84 S HA 0.035 4.500 4.470 -0.008 0.000 0.249 84 S C 0.212 174.807 174.600 -0.008 0.000 1.072 84 S CA -0.258 57.937 58.200 -0.009 0.000 1.115 84 S CB -0.472 62.724 63.200 -0.008 0.000 0.790 84 S HN -0.611 7.681 8.310 -0.011 0.011 0.459 85 S N 0.451 116.146 115.700 -0.008 0.000 2.749 85 S HA 0.177 4.643 4.470 -0.006 0.000 0.246 85 S C -1.023 173.573 174.600 -0.007 0.000 1.023 85 S CA -0.389 57.807 58.200 -0.007 0.000 1.012 85 S CB 0.422 63.618 63.200 -0.008 0.000 0.942 85 S HN -0.480 7.726 8.310 -0.009 0.099 0.531 86 S N 0.122 115.818 115.700 -0.007 0.000 3.590 86 S HA -0.303 4.163 4.470 -0.007 0.000 0.527 86 S C -0.620 173.975 174.600 -0.007 0.000 0.745 86 S CA 1.103 59.300 58.200 -0.007 0.000 1.392 86 S CB -1.147 62.050 63.200 -0.005 0.000 0.906 86 S HN -0.016 8.227 8.310 -0.007 0.063 0.760 87 M N 3.955 123.550 119.600 -0.008 0.000 2.327 87 M HA -0.055 4.419 4.480 -0.009 0.000 0.353 87 M C 0.894 177.189 176.300 -0.008 0.000 1.539 87 M CA 0.999 56.294 55.300 -0.009 0.000 1.039 87 M CB 0.516 33.110 32.600 -0.010 0.000 1.967 87 M HN 0.132 8.417 8.290 -0.009 0.000 0.459 88 T N 2.191 116.740 114.554 -0.007 0.000 3.264 88 T HA 0.196 4.542 4.350 -0.006 0.000 0.257 88 T C -0.827 173.869 174.700 -0.007 0.000 0.976 88 T CA -0.288 61.808 62.100 -0.006 0.000 0.908 88 T CB 0.257 69.122 68.868 -0.005 0.000 1.082 88 T HN 0.046 8.281 8.240 -0.007 0.000 0.567 89 N N -0.141 118.554 118.700 -0.008 0.000 3.179 89 N HA 0.051 4.786 4.740 -0.008 0.000 0.250 89 N C -1.667 173.837 175.510 -0.010 0.000 1.507 89 N CA -0.440 52.605 53.050 -0.008 0.000 0.883 89 N CB 1.630 40.112 38.487 -0.008 0.000 1.435 89 N HN -0.586 7.694 8.380 -0.008 0.094 0.532 90 S N -2.067 113.626 115.700 -0.011 0.000 3.760 90 S HA -0.230 4.233 4.470 -0.013 0.000 0.734 90 S C -1.018 173.575 174.600 -0.012 0.000 1.581 90 S CA 0.893 59.086 58.200 -0.013 0.000 1.575 90 S CB 0.483 63.673 63.200 -0.016 0.000 0.391 90 S HN 0.186 8.490 8.310 -0.010 0.000 0.901 91 T N 2.282 116.828 114.554 -0.013 0.000 3.064 91 T HA 0.083 4.426 4.350 -0.011 0.000 0.367 91 T C -0.663 174.029 174.700 -0.013 0.000 1.202 91 T CA -0.578 61.515 62.100 -0.012 0.000 1.133 91 T CB -0.566 68.296 68.868 -0.011 0.000 1.074 91 T HN 0.157 8.388 8.240 -0.015 0.000 0.519 92 A N 5.982 128.794 122.820 -0.013 0.000 2.439 92 A HA -0.220 4.092 4.320 -0.013 0.000 0.686 92 A C -1.243 176.331 177.584 -0.017 0.000 0.142 92 A CA 0.590 52.619 52.037 -0.014 0.000 0.040 92 A CB -0.332 18.661 19.000 -0.012 0.000 3.973 92 A HN 0.193 8.336 8.150 -0.012 0.000 0.548 93 A N -0.133 122.677 122.820 -0.018 0.000 2.026 93 A HA 0.062 4.367 4.320 -0.025 0.000 0.198 93 A C 0.085 177.656 177.584 -0.021 0.000 1.390 93 A CA 0.441 52.465 52.037 -0.022 0.000 0.915 93 A CB 0.547 19.534 19.000 -0.023 0.000 0.974 93 A HN 0.197 8.338 8.150 -0.016 0.000 0.477 94 S N -3.264 112.426 115.700 -0.017 0.000 3.561 94 S HA -0.163 4.299 4.470 -0.013 0.000 0.318 94 S C -0.653 173.937 174.600 -0.016 0.000 1.181 94 S CA 0.677 58.868 58.200 -0.015 0.000 0.916 94 S CB -0.628 62.563 63.200 -0.015 0.000 0.966 94 S HN -0.182 8.119 8.310 -0.015 0.000 0.550 95 R N -0.497 119.993 120.500 -0.017 0.000 2.651 95 R HA 0.245 4.576 4.340 -0.015 0.000 0.282 95 R C -1.910 174.382 176.300 -0.014 0.000 1.565 95 R CA -2.865 53.225 56.100 -0.017 0.000 1.661 95 R CB 0.355 30.642 30.300 -0.023 0.000 1.189 95 R HN -0.378 7.855 8.270 -0.017 0.026 0.621 96 P HA -0.131 4.283 4.420 -0.010 0.000 0.215 96 P C -1.271 176.024 177.300 -0.010 0.000 1.157 96 P CA 0.758 63.852 63.100 -0.010 0.000 0.874 96 P CB -1.139 30.556 31.700 -0.008 0.000 0.790 97 P HA -0.035 4.441 4.420 -0.007 -0.059 0.296 97 P C -1.087 176.207 177.300 -0.010 0.000 1.295 97 P CA -0.831 62.264 63.100 -0.008 0.000 0.754 97 P CB 0.641 32.337 31.700 -0.005 0.000 1.311 98 V N -5.117 114.792 119.914 -0.009 0.000 2.567 98 V HA 0.453 4.565 4.120 -0.014 0.000 0.298 98 V C -0.999 175.091 176.094 -0.007 0.000 1.047 98 V CA -2.154 60.139 62.300 -0.012 0.000 0.880 98 V CB 1.524 33.337 31.823 -0.016 0.000 1.009 98 V HN 0.186 8.358 8.190 -0.006 0.014 0.429 99 T N 3.209 117.759 114.554 -0.006 0.000 2.867 99 T HA 0.610 5.217 4.350 0.004 -0.254 0.282 99 T C -0.603 174.098 174.700 0.001 0.000 1.000 99 T CA -1.660 60.441 62.100 0.002 0.000 1.042 99 T CB 1.593 70.466 68.868 0.009 0.000 0.973 99 T HN 0.010 8.245 8.240 -0.009 0.000 0.465 100 L N 4.214 125.439 121.223 0.005 0.000 2.441 100 L HA 0.241 4.575 4.340 -0.009 0.000 0.270 100 L C -2.286 174.593 176.870 0.015 0.000 0.973 100 L CA -0.616 54.222 54.840 -0.003 0.000 0.842 100 L CB 3.525 45.571 42.059 -0.020 0.000 1.239 100 L HN 0.202 8.439 8.230 0.011 0.000 0.406 101 R N 6.713 127.222 120.500 0.015 0.000 2.215 101 R HA 0.622 5.190 4.340 0.025 -0.213 0.336 101 R C -1.653 174.659 176.300 0.019 0.000 0.996 101 R CA -1.126 54.986 56.100 0.020 0.000 0.847 101 R CB 1.207 31.518 30.300 0.019 0.000 1.127 101 R HN -0.224 8.053 8.270 0.011 0.000 0.465 102 L N 5.270 126.514 121.223 0.035 0.000 2.387 102 L HA 0.459 4.926 4.340 0.049 -0.097 0.266 102 L C -0.895 175.996 176.870 0.034 0.000 1.059 102 L CA -0.965 53.905 54.840 0.050 0.000 0.801 102 L CB 2.221 44.331 42.059 0.085 0.000 1.223 102 L HN 0.503 8.755 8.230 0.037 0.000 0.456 103 V N -1.877 118.058 119.914 0.036 0.000 2.715 103 V HA 0.407 4.663 4.120 0.017 -0.125 0.310 103 V C -1.202 174.907 176.094 0.025 0.000 1.054 103 V CA -0.791 61.523 62.300 0.023 0.000 0.928 103 V CB 1.932 33.764 31.823 0.016 0.000 1.007 103 V HN -0.176 8.043 8.190 0.048 0.000 0.437 104 V N -2.641 117.284 119.914 0.017 0.000 3.167 104 V HA 0.525 4.655 4.120 0.016 0.000 0.293 104 V C -3.272 172.829 176.094 0.010 0.000 1.379 104 V CA -3.250 59.059 62.300 0.015 0.000 1.019 104 V CB 2.458 34.290 31.823 0.015 0.000 1.115 104 V HN 0.309 8.508 8.190 0.014 0.000 0.442 105 P HA 0.099 4.672 4.420 0.006 -0.149 0.273 105 P C 0.136 177.440 177.300 0.006 0.000 1.250 105 P CA -0.507 62.596 63.100 0.006 0.000 0.793 105 P CB 0.862 32.565 31.700 0.005 0.000 1.011 106 A N 0.549 123.372 122.820 0.004 0.000 1.972 106 A HA -0.324 3.999 4.320 0.004 0.000 0.219 106 A C 1.606 179.192 177.584 0.004 0.000 1.169 106 A CA 3.462 55.501 52.037 0.004 0.000 0.635 106 A CB -0.720 18.282 19.000 0.003 0.000 0.810 106 A HN 0.266 8.419 8.150 0.004 0.000 0.446 107 S N -2.181 113.522 115.700 0.004 0.000 2.402 107 S HA -0.386 4.086 4.470 0.003 0.000 0.229 107 S C 1.691 176.293 174.600 0.003 0.000 1.021 107 S CA 2.439 60.641 58.200 0.003 0.000 0.974 107 S CB -0.683 62.518 63.200 0.003 0.000 0.800 107 S HN 0.217 8.511 8.310 0.004 0.017 0.484 108 Q N 1.702 121.505 119.800 0.004 0.000 2.049 108 Q HA -0.199 4.143 4.340 0.004 0.000 0.198 108 Q C 1.840 177.844 176.000 0.006 0.000 0.971 108 Q CA 3.186 58.992 55.803 0.005 0.000 0.833 108 Q CB -0.756 27.985 28.738 0.006 0.000 0.896 108 Q HN -0.177 7.962 8.270 0.005 0.134 0.434 109 C N -0.484 118.820 119.300 0.006 0.000 2.453 109 C HA -0.343 4.122 4.460 0.008 0.000 0.277 109 C C 2.173 177.166 174.990 0.006 0.000 1.262 109 C CA 5.177 64.199 59.018 0.007 0.000 1.718 109 C CB -0.184 27.560 27.740 0.007 0.000 2.031 109 C HN -0.099 8.134 8.230 0.006 0.000 0.480 110 G N -1.165 107.637 108.800 0.005 0.000 2.491 110 G HA2 -0.371 3.592 3.960 0.004 0.000 0.218 110 G HA3 -0.371 3.592 3.960 0.003 0.000 0.218 110 G C 1.182 176.084 174.900 0.004 0.000 1.180 110 G CA 2.394 47.497 45.100 0.004 0.000 0.774 110 G HN 0.201 8.494 8.290 0.005 0.000 0.562 111 S N 1.588 117.290 115.700 0.003 0.000 2.371 111 S HA -0.129 4.343 4.470 0.003 0.000 0.224 111 S C 1.398 176.000 174.600 0.004 0.000 1.029 111 S CA 3.064 61.266 58.200 0.003 0.000 0.978 111 S CB -0.101 63.101 63.200 0.002 0.000 0.833 111 S HN -0.651 7.661 8.310 0.003 0.000 0.466 112 L N -0.513 120.713 121.223 0.004 0.000 2.187 112 L HA -0.366 3.976 4.340 0.004 0.000 0.213 112 L C 0.860 177.734 176.870 0.005 0.000 1.100 112 L CA 2.695 57.538 54.840 0.005 0.000 0.765 112 L CB 0.073 42.136 42.059 0.007 0.000 0.904 112 L HN -0.210 7.916 8.230 0.004 0.106 0.437 113 I N -6.636 113.937 120.570 0.005 0.000 2.400 113 I HA -0.276 3.897 4.170 0.006 0.000 0.248 113 I C 0.537 176.657 176.117 0.004 0.000 1.109 113 I CA 1.119 62.422 61.300 0.005 0.000 1.425 113 I CB 0.899 38.903 38.000 0.005 0.000 1.094 113 I HN -0.758 7.311 8.210 0.005 0.144 0.425 114 G N -2.078 106.724 108.800 0.004 0.000 2.782 114 G HA2 -0.451 3.511 3.960 0.003 0.000 0.228 114 G HA3 -0.451 3.511 3.960 0.003 0.000 0.228 114 G C -0.927 173.974 174.900 0.003 0.000 1.372 114 G CA -0.539 44.563 45.100 0.003 0.000 0.862 114 G HN -0.696 7.515 8.290 0.004 0.081 0.547 115 K N 3.050 123.451 120.400 0.003 0.000 2.412 115 K HA -0.126 4.196 4.320 0.002 0.000 0.284 115 K C 1.289 177.891 176.600 0.003 0.000 1.046 115 K CA 0.788 57.076 56.287 0.002 0.000 0.999 115 K CB -0.024 32.477 32.500 0.002 0.000 0.941 115 K HN 0.400 8.651 8.250 0.002 0.000 0.474 116 G N 3.393 112.195 108.800 0.003 0.000 2.212 116 G HA2 -0.369 3.592 3.960 0.003 0.000 0.267 116 G HA3 -0.369 3.592 3.960 0.003 0.000 0.267 116 G C 0.079 174.980 174.900 0.003 0.000 1.002 116 G CA 0.060 45.161 45.100 0.003 0.000 0.729 116 G HN 0.758 9.050 8.290 0.003 0.000 0.517 117 G N -2.175 106.627 108.800 0.003 0.000 2.166 117 G HA2 -0.421 3.647 3.960 0.004 0.000 0.260 117 G HA3 -0.421 3.542 3.960 0.004 0.000 0.260 117 G C 1.061 175.963 174.900 0.004 0.000 0.986 117 G CA 0.788 45.890 45.100 0.004 0.000 0.683 117 G HN -0.365 7.877 8.290 0.003 0.050 0.527 118 C N -0.858 118.444 119.300 0.004 0.000 2.403 118 C HA -0.363 4.099 4.460 0.003 0.000 0.277 118 C C 1.305 176.298 174.990 0.004 0.000 1.248 118 C CA 2.259 61.279 59.018 0.003 0.000 1.762 118 C CB -1.581 26.161 27.740 0.003 0.000 2.014 118 C HN 0.050 8.107 8.230 0.003 0.174 0.486 119 K N 0.866 121.268 120.400 0.004 0.000 1.967 119 K HA -0.234 4.088 4.320 0.004 0.000 0.212 119 K C 2.234 178.837 176.600 0.005 0.000 1.044 119 K CA 2.624 58.913 56.287 0.004 0.000 0.942 119 K CB -0.506 31.997 32.500 0.004 0.000 0.726 119 K HN -0.892 7.347 8.250 0.004 0.013 0.440 120 I N 0.548 121.122 120.570 0.005 0.000 2.335 120 I HA -0.464 3.711 4.170 0.007 0.000 0.251 120 I C 1.366 177.487 176.117 0.006 0.000 1.129 120 I CA 3.045 64.349 61.300 0.006 0.000 1.402 120 I CB 0.074 38.078 38.000 0.007 0.000 1.069 120 I HN -0.732 7.481 8.210 0.005 0.000 0.424 121 K N -0.426 119.977 120.400 0.006 0.000 2.002 121 K HA -0.416 3.907 4.320 0.006 0.000 0.209 121 K C 1.965 178.568 176.600 0.005 0.000 1.048 121 K CA 3.843 60.133 56.287 0.005 0.000 0.930 121 K CB -0.204 32.299 32.500 0.005 0.000 0.714 121 K HN 0.242 8.476 8.250 0.005 0.019 0.438 122 E N -2.143 118.060 120.200 0.005 0.000 2.153 122 E HA -0.222 4.131 4.350 0.005 0.000 0.194 122 E C 2.719 179.322 176.600 0.006 0.000 0.988 122 E CA 2.671 59.074 56.400 0.005 0.000 0.811 122 E CB -0.603 29.100 29.700 0.005 0.000 0.746 122 E HN -0.604 7.758 8.360 0.005 0.000 0.466 123 I N 0.720 121.294 120.570 0.006 0.000 2.163 123 I HA -0.469 3.706 4.170 0.007 0.000 0.240 123 I C 2.009 178.131 176.117 0.008 0.000 1.081 123 I CA 4.152 65.456 61.300 0.007 0.000 1.353 123 I CB -0.023 37.981 38.000 0.008 0.000 1.054 123 I HN -0.304 7.813 8.210 0.006 0.096 0.407 124 R N -1.497 119.008 120.500 0.008 0.000 2.115 124 R HA -0.253 4.092 4.340 0.009 0.000 0.226 124 R C 2.121 178.425 176.300 0.007 0.000 1.100 124 R CA 2.806 58.910 56.100 0.008 0.000 0.980 124 R CB -0.673 29.632 30.300 0.008 0.000 0.875 124 R HN 0.004 8.278 8.270 0.008 0.000 0.445 125 E N -0.179 120.025 120.200 0.006 0.000 2.058 125 E HA -0.317 4.036 4.350 0.005 0.000 0.194 125 E C 2.137 178.740 176.600 0.005 0.000 0.997 125 E CA 2.948 59.351 56.400 0.005 0.000 0.801 125 E CB -0.229 29.474 29.700 0.005 0.000 0.746 125 E HN 0.233 8.475 8.360 0.006 0.122 0.450 126 S N -3.285 112.418 115.700 0.006 0.000 2.421 126 S HA -0.093 4.381 4.470 0.005 0.000 0.224 126 S C 1.826 176.430 174.600 0.006 0.000 1.035 126 S CA 2.277 60.480 58.200 0.006 0.000 0.953 126 S CB 0.386 63.590 63.200 0.006 0.000 0.810 126 S HN -0.544 7.769 8.310 0.006 0.000 0.497 127 T N 1.899 116.457 114.554 0.007 0.000 2.802 127 T HA -0.368 3.986 4.350 0.008 0.000 0.269 127 T C 0.728 175.432 174.700 0.007 0.000 1.062 127 T CA 3.833 65.938 62.100 0.008 0.000 1.133 127 T CB 0.213 69.086 68.868 0.009 0.000 0.852 127 T HN 0.022 8.267 8.240 0.007 0.000 0.485 128 G N -1.035 107.769 108.800 0.006 0.000 2.205 128 G HA2 -0.385 3.578 3.960 0.005 0.000 0.261 128 G HA3 -0.385 3.578 3.960 0.005 0.000 0.261 128 G C -1.801 173.103 174.900 0.005 0.000 0.980 128 G CA 0.483 45.586 45.100 0.005 0.000 0.632 128 G HN -0.440 7.810 8.290 0.006 0.043 0.533 129 A N -0.926 121.898 122.820 0.006 0.000 2.299 129 A HA 0.304 4.660 4.320 0.006 -0.033 0.332 129 A C -1.448 176.140 177.584 0.008 0.000 1.131 129 A CA -1.352 50.689 52.037 0.007 0.000 0.844 129 A CB 2.348 21.354 19.000 0.009 0.000 1.251 129 A HN -0.636 7.425 8.150 0.007 0.093 0.486 130 Q N -0.802 119.003 119.800 0.008 0.000 2.271 130 Q HA 0.347 4.692 4.340 0.008 0.000 0.258 130 Q C -0.974 175.032 176.000 0.011 0.000 0.936 130 Q CA -1.459 54.349 55.803 0.008 0.000 0.909 130 Q CB 1.919 30.661 28.738 0.007 0.000 1.253 130 Q HN -0.052 8.222 8.270 0.007 0.000 0.440 131 V N -0.130 119.791 119.914 0.011 0.000 2.481 131 V HA 0.344 4.600 4.120 0.016 -0.126 0.286 131 V C -0.715 175.387 176.094 0.013 0.000 1.042 131 V CA -2.738 59.570 62.300 0.014 0.000 0.928 131 V CB 0.829 32.660 31.823 0.014 0.000 0.986 131 V HN 0.181 8.377 8.190 0.010 0.000 0.462 132 Q N 4.974 124.783 119.800 0.015 0.000 2.248 132 Q HA 0.305 4.652 4.340 0.012 0.000 0.263 132 Q C -1.698 174.310 176.000 0.014 0.000 1.007 132 Q CA -0.961 54.850 55.803 0.014 0.000 0.877 132 Q CB 3.171 31.919 28.738 0.016 0.000 1.315 132 Q HN 0.126 8.353 8.270 0.017 0.053 0.454 133 V N 1.009 120.930 119.914 0.012 0.000 2.686 133 V HA 0.257 4.493 4.120 0.011 -0.109 0.306 133 V C -0.690 175.410 176.094 0.010 0.000 1.065 133 V CA -2.379 59.927 62.300 0.011 0.000 0.894 133 V CB 2.897 34.725 31.823 0.009 0.000 1.004 133 V HN 0.206 8.403 8.190 0.012 0.000 0.424 134 A N 6.931 129.756 122.820 0.009 0.000 2.386 134 A HA 0.093 4.418 4.320 0.008 0.000 0.246 134 A C -0.350 177.238 177.584 0.006 0.000 1.089 134 A CA 0.219 52.260 52.037 0.007 0.000 0.790 134 A CB 1.137 20.140 19.000 0.005 0.000 1.042 134 A HN -0.076 8.080 8.150 0.009 0.000 0.497 135 G N -1.767 107.036 108.800 0.005 0.000 2.485 135 G HA2 -0.052 3.911 3.960 0.005 0.000 0.260 135 G HA3 -0.052 3.911 3.960 0.005 0.000 0.260 135 G C -1.325 173.577 174.900 0.004 0.000 1.459 135 G CA -0.507 44.595 45.100 0.005 0.000 1.060 135 G HN 0.187 8.481 8.290 0.006 0.000 0.546 136 D N -3.313 117.089 120.400 0.003 0.000 3.491 136 D HA -0.103 4.538 4.640 0.002 0.000 0.240 136 D C -0.820 175.481 176.300 0.002 0.000 1.487 136 D CA -0.354 53.647 54.000 0.002 0.000 0.936 136 D CB -0.438 40.363 40.800 0.003 0.000 1.451 136 D HN -0.149 8.223 8.370 0.003 0.000 0.678 137 M N 1.336 120.937 119.600 0.002 0.000 2.513 137 M HA -0.131 4.350 4.480 0.002 0.000 0.341 137 M C -0.296 176.005 176.300 0.002 0.000 1.689 137 M CA 0.277 55.578 55.300 0.002 0.000 1.202 137 M CB -0.654 31.947 32.600 0.002 0.000 1.996 137 M HN -0.110 8.181 8.290 0.002 0.000 0.458 138 L N 2.232 123.456 121.223 0.002 0.000 0.588 138 L HA -0.172 4.169 4.340 0.001 0.000 0.356 138 L C -2.202 174.669 176.870 0.001 0.000 0.994 138 L CA 0.422 55.262 54.840 0.001 0.000 1.223 138 L CB -0.139 41.921 42.059 0.001 0.000 0.021 138 L HN 0.196 8.427 8.230 0.002 0.000 0.092 139 P HA 0.060 4.481 4.420 0.001 0.000 0.252 139 P C -1.918 175.382 177.300 0.001 0.000 1.694 139 P CA 0.489 63.590 63.100 0.001 0.000 1.163 139 P CB -0.720 30.981 31.700 0.001 0.000 1.934 140 N N 1.882 120.582 118.700 0.001 0.000 2.441 140 N HA 0.130 4.870 4.740 0.000 0.000 0.257 140 N C 0.144 175.654 175.510 0.000 0.000 1.058 140 N CA 0.122 53.173 53.050 0.000 0.000 0.853 140 N CB 1.841 40.328 38.487 0.000 0.000 1.694 140 N HN 0.197 8.544 8.380 0.001 0.034 0.542 141 S N 1.925 117.625 115.700 0.000 0.000 2.560 141 S HA 0.040 4.510 4.470 -0.001 0.000 0.284 141 S C 0.077 174.677 174.600 0.001 0.000 1.327 141 S CA 0.973 59.173 58.200 0.000 0.000 1.055 141 S CB 0.883 64.084 63.200 0.000 0.000 0.868 141 S HN -0.067 8.243 8.310 0.001 0.000 0.506 142 T N 0.813 115.367 114.554 0.000 0.000 3.098 142 T HA 0.042 4.393 4.350 0.001 0.000 0.246 142 T C -0.773 173.928 174.700 0.002 0.000 0.983 142 T CA 0.704 62.804 62.100 0.001 0.000 1.094 142 T CB 0.768 69.636 68.868 0.001 0.000 1.035 142 T HN 0.095 8.335 8.240 -0.000 0.000 0.456 143 E N 1.250 121.451 120.200 0.001 0.000 2.231 143 E HA 0.129 4.481 4.350 0.004 0.000 0.277 143 E C -0.958 175.644 176.600 0.003 0.000 0.999 143 E CA -0.492 55.910 56.400 0.003 0.000 0.827 143 E CB 1.246 30.948 29.700 0.002 0.000 1.101 143 E HN -0.290 8.070 8.360 0.000 0.000 0.393 144 R N 2.402 122.904 120.500 0.005 0.000 2.460 144 R HA 0.296 4.638 4.340 0.004 0.000 0.303 144 R C -1.742 174.562 176.300 0.007 0.000 0.968 144 R CA -1.312 54.792 56.100 0.005 0.000 0.889 144 R CB 2.778 33.082 30.300 0.006 0.000 1.123 144 R HN 0.534 8.807 8.270 0.006 0.000 0.455 145 A N 4.346 127.170 122.820 0.006 0.000 2.276 145 A HA 0.677 5.164 4.320 0.011 -0.160 0.316 145 A C -1.776 175.815 177.584 0.012 0.000 1.229 145 A CA -1.541 50.501 52.037 0.008 0.000 0.851 145 A CB 1.760 20.760 19.000 0.001 0.000 1.165 145 A HN 0.418 8.570 8.150 0.004 0.000 0.513 146 I N 3.440 124.021 120.570 0.017 0.000 2.412 146 I HA 0.514 4.836 4.170 0.017 -0.142 0.296 146 I C -1.833 174.298 176.117 0.023 0.000 0.987 146 I CA -1.507 59.805 61.300 0.020 0.000 1.180 146 I CB 3.870 41.883 38.000 0.022 0.000 1.340 146 I HN 0.282 8.504 8.210 0.020 0.000 0.455 147 T N 9.244 123.811 114.554 0.022 0.000 2.815 147 T HA 0.320 4.860 4.350 0.025 -0.175 0.289 147 T C -0.950 173.762 174.700 0.021 0.000 1.000 147 T CA -0.608 61.507 62.100 0.023 0.000 0.958 147 T CB 1.058 69.941 68.868 0.025 0.000 0.944 147 T HN 0.191 8.371 8.240 0.019 0.072 0.442 148 I N 8.178 128.761 120.570 0.023 0.000 2.321 148 I HA 0.545 4.985 4.170 0.018 -0.259 0.291 148 I C -1.624 174.502 176.117 0.015 0.000 0.998 148 I CA -1.346 59.966 61.300 0.020 0.000 1.227 148 I CB 1.140 39.156 38.000 0.027 0.000 1.368 148 I HN 0.288 8.513 8.210 0.026 0.000 0.466 149 A N 6.460 129.286 122.820 0.011 0.000 2.355 149 A HA 1.010 5.588 4.320 0.005 -0.254 0.324 149 A C -1.036 176.550 177.584 0.005 0.000 1.117 149 A CA -2.451 49.590 52.037 0.006 0.000 0.785 149 A CB 3.545 22.548 19.000 0.005 0.000 1.254 149 A HN 0.280 8.437 8.150 0.011 0.000 0.453 150 G N -0.761 108.040 108.800 0.002 0.000 2.373 150 G HA2 -0.069 3.891 3.960 0.000 0.000 0.250 150 G HA3 -0.069 3.893 3.960 0.003 0.000 0.250 150 G C -2.493 172.406 174.900 -0.001 0.000 1.304 150 G CA 0.135 45.236 45.100 0.001 0.000 0.948 150 G HN -0.398 7.968 8.290 -0.000 -0.077 0.474 151 I N 0.389 120.959 120.570 -0.000 0.000 2.519 151 I HA 0.235 4.403 4.170 -0.004 0.000 0.287 151 I C -0.936 175.179 176.117 -0.002 0.000 1.047 151 I CA -1.679 59.620 61.300 -0.002 0.000 1.381 151 I CB -0.435 37.565 38.000 -0.001 0.000 1.417 151 I HN -0.325 7.886 8.210 0.001 0.000 0.540 152 P HA -0.305 4.110 4.420 -0.009 0.000 0.217 152 P C 1.510 178.808 177.300 -0.004 0.000 1.148 152 P CA 3.043 66.139 63.100 -0.007 0.000 0.834 152 P CB 0.120 31.813 31.700 -0.011 0.000 0.783 153 Q N -4.089 115.710 119.800 -0.002 0.000 2.172 153 Q HA -0.183 4.155 4.340 -0.003 0.000 0.200 153 Q C 2.543 178.544 176.000 0.002 0.000 0.964 153 Q CA 3.138 58.940 55.803 -0.001 0.000 0.855 153 Q CB -0.273 28.466 28.738 0.001 0.000 0.918 153 Q HN 0.624 8.868 8.270 -0.002 0.024 0.444 154 S N 0.865 116.567 115.700 0.003 0.000 2.383 154 S HA -0.281 4.192 4.470 0.006 0.000 0.227 154 S C 1.868 176.474 174.600 0.009 0.000 1.026 154 S CA 3.278 61.482 58.200 0.006 0.000 0.981 154 S CB 0.055 63.258 63.200 0.005 0.000 0.818 154 S HN -0.188 7.987 8.310 0.002 0.136 0.472 155 I N 2.211 122.788 120.570 0.011 0.000 2.163 155 I HA -0.355 3.829 4.170 0.024 0.000 0.240 155 I C 1.670 177.805 176.117 0.031 0.000 1.081 155 I CA 2.702 64.016 61.300 0.022 0.000 1.353 155 I CB -1.022 36.990 38.000 0.019 0.000 1.054 155 I HN 0.311 8.525 8.210 0.007 0.000 0.407 156 I N -1.711 118.871 120.570 0.020 0.000 2.423 156 I HA -0.474 3.718 4.170 0.035 0.000 0.254 156 I C 2.684 178.791 176.117 -0.015 0.000 1.151 156 I CA 3.031 64.335 61.300 0.005 0.000 1.421 156 I CB -1.720 36.268 38.000 -0.021 0.000 1.079 156 I HN -0.319 7.898 8.210 0.012 0.000 0.431 157 E N -0.533 119.666 120.200 -0.003 0.000 2.072 157 E HA -0.233 4.115 4.350 -0.002 0.000 0.190 157 E C 2.615 179.217 176.600 0.004 0.000 0.982 157 E CA 3.384 59.784 56.400 0.000 0.000 0.803 157 E CB -0.439 29.265 29.700 0.006 0.000 0.755 157 E HN -0.512 7.724 8.360 0.003 0.125 0.453 158 C N 0.216 119.521 119.300 0.009 0.000 2.440 158 C HA -0.264 4.203 4.460 0.010 0.000 0.278 158 C C 2.380 177.374 174.990 0.008 0.000 1.295 158 C CA 4.654 63.679 59.018 0.012 0.000 1.738 158 C CB -0.411 27.340 27.740 0.019 0.000 1.987 158 C HN -0.264 7.886 8.230 0.012 0.088 0.492 159 V N -0.165 119.751 119.914 0.004 0.000 2.453 159 V HA -0.506 3.604 4.120 -0.016 0.000 0.247 159 V C 1.397 177.457 176.094 -0.056 0.000 1.048 159 V CA 4.172 66.455 62.300 -0.028 0.000 1.049 159 V CB -0.381 31.424 31.823 -0.030 0.000 0.672 159 V HN -0.185 7.997 8.190 0.013 0.016 0.457 160 K N -0.684 119.691 120.400 -0.042 0.000 2.155 160 K HA -0.397 3.929 4.320 0.010 0.000 0.203 160 K C 2.263 178.876 176.600 0.022 0.000 1.052 160 K CA 3.502 59.788 56.287 -0.001 0.000 0.948 160 K CB -0.224 32.285 32.500 0.015 0.000 0.728 160 K HN -0.372 7.856 8.250 -0.037 0.000 0.448 161 Q N -1.200 118.607 119.800 0.011 0.000 2.083 161 Q HA -0.229 4.123 4.340 0.019 0.000 0.198 161 Q C 2.556 178.560 176.000 0.008 0.000 0.969 161 Q CA 2.624 58.435 55.803 0.013 0.000 0.838 161 Q CB 0.006 28.750 28.738 0.011 0.000 0.900 161 Q HN -0.229 8.043 8.270 0.004 0.000 0.436 162 I N 0.109 120.680 120.570 0.002 0.000 2.439 162 I HA -0.327 3.844 4.170 0.002 0.000 0.251 162 I C 1.472 177.586 176.117 -0.005 0.000 1.139 162 I CA 2.762 64.061 61.300 -0.001 0.000 1.438 162 I CB 0.143 38.142 38.000 -0.002 0.000 1.085 162 I HN -0.367 7.843 8.210 -0.001 0.000 0.427 163 C N -0.571 118.723 119.300 -0.010 0.000 2.462 163 C HA -0.418 4.031 4.460 -0.018 0.000 0.278 163 C C 1.698 176.691 174.990 0.005 0.000 1.253 163 C CA 5.695 64.708 59.018 -0.009 0.000 1.713 163 C CB -0.309 27.427 27.740 -0.007 0.000 2.049 163 C HN -0.252 7.971 8.230 -0.012 0.000 0.477 164 V N 1.123 121.047 119.914 0.017 0.000 2.332 164 V HA -0.456 3.670 4.120 0.010 0.000 0.248 164 V C 1.331 177.428 176.094 0.005 0.000 1.055 164 V CA 3.892 66.201 62.300 0.014 0.000 1.038 164 V CB 0.091 31.927 31.823 0.021 0.000 0.651 164 V HN -0.535 7.670 8.190 0.024 0.000 0.450 165 V N -1.105 118.812 119.914 0.005 0.000 2.548 165 V HA -0.504 3.617 4.120 0.002 0.000 0.249 165 V C 1.604 177.698 176.094 -0.000 0.000 1.055 165 V CA 3.514 65.816 62.300 0.002 0.000 1.065 165 V CB -0.178 31.647 31.823 0.003 0.000 0.681 165 V HN -0.623 7.562 8.190 0.007 0.009 0.462 166 M N -1.478 118.121 119.600 -0.001 0.000 2.086 166 M HA -0.376 4.102 4.480 -0.002 0.000 0.261 166 M C 2.108 178.405 176.300 -0.004 0.000 1.067 166 M CA 2.690 57.988 55.300 -0.003 0.000 1.116 166 M CB -0.344 32.252 32.600 -0.006 0.000 1.348 166 M HN -0.657 7.514 8.290 -0.001 0.118 0.407 167 L N -2.893 118.326 121.223 -0.006 0.000 2.044 167 L HA -0.191 4.144 4.340 -0.008 0.000 0.205 167 L C 2.069 178.935 176.870 -0.007 0.000 1.075 167 L CA 2.522 57.357 54.840 -0.008 0.000 0.747 167 L CB -0.542 41.510 42.059 -0.011 0.000 0.903 167 L HN -0.479 7.748 8.230 -0.005 0.000 0.435 168 E N -3.362 116.835 120.200 -0.005 0.000 2.516 168 E HA -0.092 4.254 4.350 -0.006 0.000 0.199 168 E C -0.065 176.533 176.600 -0.003 0.000 1.069 168 E CA 0.425 56.822 56.400 -0.005 0.000 0.876 168 E CB 0.315 30.013 29.700 -0.004 0.000 0.843 168 E HN -0.474 7.883 8.360 -0.004 0.000 0.530 169 T N 0.000 114.552 114.554 -0.003 0.000 3.816 169 T HA 0.000 4.384 4.350 -0.002 -0.035 0.228 169 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 169 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 169 T HN 0.000 8.028 8.240 -0.003 0.210 0.658