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 2d8b_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEVQ TDVSVDTKHQ TLQGVAFPIS RDAFQALEKL SKKQLNYVQL DATA SEQUENCE EIDIKNETII LANTENTELR DLPKRIPKDS ARYHFFLYKH SHEGDYLESV DATA SEQUENCE VFIYSMPGYT CSIRERMLYS SCKSPLLEIV ERQLQMDVIR KIEIDNGDEL DATA SEQUENCE TADFLYDEVH SGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N -0.362 115.338 115.700 0.000 0.000 2.377 2 S HA 0.022 4.492 4.470 0.001 0.000 0.223 2 S C 0.812 175.412 174.600 0.000 0.000 1.030 2 S CA 0.283 58.483 58.200 0.001 0.000 0.970 2 S CB 0.402 63.603 63.200 0.001 0.000 0.830 2 S HN -0.149 8.161 8.310 0.000 0.000 0.473 3 S N 1.557 117.257 115.700 0.000 0.000 2.641 3 S HA -0.083 4.387 4.470 -0.000 0.000 0.261 3 S C 1.559 176.159 174.600 -0.000 0.000 1.257 3 S CA 0.495 58.695 58.200 -0.000 0.000 0.983 3 S CB 0.465 63.665 63.200 -0.000 0.000 0.990 3 S HN -0.303 8.007 8.310 -0.000 0.000 0.572 4 G N 2.278 111.078 108.800 -0.000 0.000 3.349 4 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.202 4 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.202 4 G C -0.876 174.024 174.900 -0.000 0.000 1.588 4 G CA -0.202 44.898 45.100 -0.000 0.000 1.198 4 G HN 0.290 8.580 8.290 -0.000 0.000 0.588 5 S N 3.085 118.785 115.700 0.000 0.000 2.565 5 S HA 0.058 4.528 4.470 0.000 0.000 0.274 5 S C -0.675 173.925 174.600 0.000 0.000 1.309 5 S CA -0.264 57.936 58.200 0.000 0.000 1.043 5 S CB 0.462 63.662 63.200 0.000 0.000 0.939 5 S HN 0.001 8.311 8.310 0.000 0.000 0.504 6 S N 4.256 119.956 115.700 0.000 0.000 2.536 6 S HA 0.341 4.811 4.470 0.001 0.000 0.287 6 S C -0.962 173.638 174.600 0.001 0.000 1.101 6 S CA -0.545 57.655 58.200 0.001 0.000 0.950 6 S CB 1.983 65.184 63.200 0.000 0.000 1.056 6 S HN 0.139 8.449 8.310 0.000 0.000 0.481 7 G N 2.156 110.957 108.800 0.001 0.000 2.578 7 G HA2 -0.101 3.859 3.960 0.001 0.000 0.302 7 G HA3 -0.101 3.859 3.960 0.001 0.000 0.302 7 G C -2.051 172.850 174.900 0.002 0.000 1.243 7 G CA 0.397 45.498 45.100 0.001 0.000 0.843 7 G HN -0.141 8.150 8.290 0.001 0.000 0.486 8 E N 1.596 121.797 120.200 0.002 0.000 1.802 8 E HA 0.080 4.431 4.350 0.002 0.000 0.265 8 E C 0.414 177.015 176.600 0.002 0.000 1.168 8 E CA -0.687 55.714 56.400 0.002 0.000 1.033 8 E CB -1.067 28.635 29.700 0.002 0.000 1.095 8 E HN 0.009 8.370 8.360 0.002 0.000 0.436 9 V N 0.244 120.159 119.914 0.002 0.000 2.878 9 V HA 0.042 4.163 4.120 0.003 0.000 0.250 9 V C 0.154 176.250 176.094 0.003 0.000 1.075 9 V CA 0.323 62.625 62.300 0.003 0.000 1.096 9 V CB 0.672 32.497 31.823 0.003 0.000 0.724 9 V HN -0.229 7.932 8.190 0.002 0.030 0.467 10 Q N 1.400 121.202 119.800 0.004 0.000 2.402 10 Q HA -0.003 4.339 4.340 0.005 0.000 0.238 10 Q C 0.086 176.088 176.000 0.004 0.000 1.126 10 Q CA -0.292 55.514 55.803 0.004 0.000 0.904 10 Q CB -0.457 28.284 28.738 0.004 0.000 1.357 10 Q HN -0.062 8.210 8.270 0.003 0.000 0.491 11 T N 4.572 119.129 114.554 0.005 0.000 3.268 11 T HA 0.212 4.565 4.350 0.004 0.000 0.244 11 T C -0.122 174.581 174.700 0.005 0.000 0.915 11 T CA -1.322 60.781 62.100 0.004 0.000 0.935 11 T CB -0.218 68.653 68.868 0.004 0.000 1.110 11 T HN 0.315 8.558 8.240 0.005 0.000 0.573 12 D N 3.043 123.446 120.400 0.005 0.000 2.096 12 D HA -0.215 4.429 4.640 0.007 0.000 0.214 12 D C 0.598 176.901 176.300 0.005 0.000 0.974 12 D CA 1.966 55.970 54.000 0.006 0.000 0.890 12 D CB 0.652 41.457 40.800 0.007 0.000 1.016 12 D HN -0.750 7.530 8.370 0.005 0.093 0.447 13 V N -1.777 118.140 119.914 0.005 0.000 4.482 13 V HA -0.377 3.746 4.120 0.004 0.000 0.232 13 V C -1.483 174.613 176.094 0.004 0.000 0.583 13 V CA 1.081 63.383 62.300 0.004 0.000 0.816 13 V CB -0.641 31.184 31.823 0.004 0.000 0.795 13 V HN 0.178 8.371 8.190 0.005 0.000 1.066 14 S N -1.264 114.439 115.700 0.005 0.000 2.790 14 S HA 0.088 4.560 4.470 0.004 0.000 0.292 14 S C -1.409 173.194 174.600 0.005 0.000 1.197 14 S CA -1.163 57.040 58.200 0.005 0.000 0.851 14 S CB 1.931 65.133 63.200 0.004 0.000 1.217 14 S HN -0.425 8.180 8.310 0.006 -0.292 0.526 15 V N -0.132 119.784 119.914 0.005 0.000 2.928 15 V HA -0.207 3.916 4.120 0.005 0.000 0.307 15 V C -1.109 174.990 176.094 0.008 0.000 1.105 15 V CA 0.680 62.983 62.300 0.005 0.000 1.223 15 V CB 0.755 32.580 31.823 0.003 0.000 0.930 15 V HN -0.013 8.179 8.190 0.004 0.000 0.499 16 D N 2.327 122.732 120.400 0.009 0.000 2.340 16 D HA 0.069 4.718 4.640 0.015 0.000 0.243 16 D C -0.294 176.016 176.300 0.016 0.000 0.988 16 D CA -0.833 53.175 54.000 0.014 0.000 0.959 16 D CB 1.119 41.928 40.800 0.015 0.000 1.226 16 D HN -0.217 8.158 8.370 0.008 0.000 0.509 17 T N -0.564 114.004 114.554 0.024 0.000 2.956 17 T HA 0.132 4.494 4.350 0.020 0.000 0.312 17 T C -1.299 173.436 174.700 0.058 0.000 1.151 17 T CA -0.165 61.952 62.100 0.028 0.000 1.024 17 T CB 0.991 69.867 68.868 0.014 0.000 1.140 17 T HN 0.014 8.271 8.240 0.029 0.000 0.473 18 K N 4.858 125.297 120.400 0.066 0.000 2.482 18 K HA 0.289 4.721 4.320 0.186 0.000 0.257 18 K C -0.843 175.848 176.600 0.150 0.000 0.969 18 K CA -0.784 55.580 56.287 0.127 0.000 0.842 18 K CB 1.825 34.373 32.500 0.080 0.000 1.359 18 K HN 0.201 8.475 8.250 0.040 0.000 0.441 19 H N 0.878 119.949 119.070 0.001 0.000 2.430 19 H HA -0.008 4.548 4.556 0.000 0.000 0.359 19 H C 0.551 175.879 175.328 -0.001 0.000 1.672 19 H CA 0.372 56.420 56.048 0.001 0.000 1.445 19 H CB 0.916 30.679 29.762 0.002 0.000 1.642 19 H HN 0.126 8.658 8.280 0.420 0.000 0.593 20 Q N -1.008 118.869 119.800 0.128 0.000 2.392 20 Q HA 0.026 4.395 4.340 0.049 0.000 0.219 20 Q C 0.234 176.269 176.000 0.059 0.000 0.895 20 Q CA 0.527 56.368 55.803 0.062 0.000 0.929 20 Q CB 0.884 29.639 28.738 0.029 0.000 1.077 20 Q HN 0.336 8.693 8.270 0.145 0.000 0.532 21 T N -0.921 113.683 114.554 0.082 0.000 2.652 21 T HA 0.063 4.433 4.350 0.035 0.000 0.303 21 T C -1.882 172.847 174.700 0.048 0.000 1.738 21 T CA -0.324 61.805 62.100 0.048 0.000 0.969 21 T CB 0.646 69.530 68.868 0.028 0.000 1.778 21 T HN -0.664 7.656 8.240 0.133 0.000 0.494 22 L N 0.236 121.471 121.223 0.019 0.000 2.467 22 L HA 0.299 4.639 4.340 0.000 0.000 0.213 22 L C 0.620 177.499 176.870 0.015 0.000 1.053 22 L CA 0.578 55.422 54.840 0.006 0.000 0.847 22 L CB 0.461 42.515 42.059 -0.008 0.000 1.075 22 L HN 0.393 8.631 8.230 0.014 0.000 0.479 23 Q N -0.779 119.028 119.800 0.012 0.000 2.852 23 Q HA 0.224 4.574 4.340 0.016 0.000 0.262 23 Q C -0.346 175.662 176.000 0.013 0.000 1.051 23 Q CA -1.115 54.695 55.803 0.011 0.000 0.894 23 Q CB 1.893 30.630 28.738 -0.001 0.000 1.381 23 Q HN -0.720 7.555 8.270 0.009 0.000 0.501 24 G N 0.333 109.141 108.800 0.014 0.000 4.574 24 G HA2 0.181 4.148 3.960 0.012 0.000 0.236 24 G HA3 0.181 4.156 3.960 0.024 0.000 0.236 24 G C -1.782 173.137 174.900 0.032 0.000 1.733 24 G CA 0.715 45.827 45.100 0.019 0.000 0.605 24 G HN 0.261 8.559 8.290 0.013 0.000 0.352 25 V N 1.301 121.228 119.914 0.023 0.000 2.483 25 V HA 0.133 4.318 4.120 0.108 0.000 0.295 25 V C -1.585 174.558 176.094 0.082 0.000 1.035 25 V CA -0.710 61.627 62.300 0.061 0.000 0.896 25 V CB 1.725 33.542 31.823 -0.010 0.000 0.986 25 V HN -0.267 7.922 8.190 -0.002 0.000 0.447 26 A N 6.278 129.214 122.820 0.193 0.000 2.522 26 A HA 0.247 4.644 4.320 0.129 0.000 0.285 26 A C -1.451 176.343 177.584 0.349 0.000 1.198 26 A CA -0.642 51.507 52.037 0.186 0.000 0.742 26 A CB 0.880 19.935 19.000 0.091 0.000 1.176 26 A HN 0.119 8.417 8.150 0.246 0.000 0.444 27 F N 4.085 124.024 119.950 -0.020 0.000 2.432 27 F HA 0.265 4.782 4.527 -0.017 0.000 0.329 27 F C -1.309 174.482 175.800 -0.015 0.000 1.076 27 F CA -3.560 54.429 58.000 -0.018 0.000 1.018 27 F CB 1.198 40.185 39.000 -0.022 0.000 1.201 27 F HN -0.096 8.407 8.300 0.337 0.000 0.489 28 P HA 0.066 4.496 4.420 0.017 0.000 0.272 28 P C -1.756 175.581 177.300 0.062 0.000 1.240 28 P CA -0.801 62.313 63.100 0.025 0.000 0.791 28 P CB 0.921 32.596 31.700 -0.042 0.000 0.978 29 I N -0.519 120.071 120.570 0.034 0.000 2.353 29 I HA 0.047 4.276 4.170 0.099 0.000 0.293 29 I C -0.650 175.491 176.117 0.039 0.000 0.992 29 I CA -1.227 60.109 61.300 0.061 0.000 1.268 29 I CB 1.938 39.979 38.000 0.069 0.000 1.387 29 I HN 0.002 8.212 8.210 -0.000 0.000 0.478 30 S N 6.761 122.508 115.700 0.079 0.000 2.669 30 S HA 0.271 4.760 4.470 0.033 0.000 0.270 30 S C 0.960 175.615 174.600 0.091 0.000 1.225 30 S CA -0.903 57.336 58.200 0.066 0.000 0.991 30 S CB 1.361 64.607 63.200 0.076 0.000 0.987 30 S HN 0.055 8.429 8.310 0.107 0.000 0.552 31 R N 2.543 123.085 120.500 0.069 0.000 2.064 31 R HA -0.271 4.124 4.340 0.091 0.000 0.228 31 R C 1.276 177.657 176.300 0.136 0.000 1.144 31 R CA 3.739 59.893 56.100 0.090 0.000 0.932 31 R CB -0.123 30.209 30.300 0.054 0.000 0.833 31 R HN 0.597 8.896 8.270 0.048 0.000 0.429 32 D N -0.256 120.205 120.400 0.101 0.000 2.116 32 D HA -0.285 4.409 4.640 0.090 0.000 0.193 32 D C 1.822 178.189 176.300 0.111 0.000 0.998 32 D CA 3.664 57.722 54.000 0.097 0.000 0.836 32 D CB -1.069 39.779 40.800 0.081 0.000 0.951 32 D HN 0.410 8.829 8.370 0.082 0.000 0.449 33 A N -1.304 121.592 122.820 0.126 0.000 1.908 33 A HA -0.277 4.112 4.320 0.115 0.000 0.218 33 A C 1.518 179.185 177.584 0.139 0.000 1.181 33 A CA 2.521 54.637 52.037 0.133 0.000 0.627 33 A CB -0.512 18.574 19.000 0.144 0.000 0.818 33 A HN -0.081 8.137 8.150 0.120 0.004 0.445 34 F N -0.683 119.279 119.950 0.019 0.000 2.113 34 F HA -0.375 4.144 4.527 -0.014 0.000 0.297 34 F C 1.625 177.420 175.800 -0.008 0.000 1.103 34 F CA 3.390 61.389 58.000 -0.003 0.000 1.248 34 F CB 0.387 39.384 39.000 -0.005 0.000 0.999 34 F HN -0.514 7.882 8.300 0.296 0.082 0.475 35 Q N -2.223 117.658 119.800 0.135 0.000 2.197 35 Q HA -0.514 3.846 4.340 0.032 0.000 0.207 35 Q C 2.461 178.434 176.000 -0.044 0.000 0.984 35 Q CA 3.449 59.277 55.803 0.041 0.000 0.869 35 Q CB -0.575 28.213 28.738 0.083 0.000 0.906 35 Q HN 0.575 8.984 8.270 0.232 0.000 0.426 36 A N -1.687 121.118 122.820 -0.026 0.000 1.898 36 A HA -0.248 4.071 4.320 -0.002 0.000 0.216 36 A C 1.849 179.367 177.584 -0.110 0.000 1.181 36 A CA 2.869 54.891 52.037 -0.026 0.000 0.620 36 A CB -0.528 18.491 19.000 0.030 0.000 0.819 36 A HN -0.278 7.764 8.150 0.016 0.118 0.442 37 L N -3.049 118.041 121.223 -0.221 0.000 2.240 37 L HA -0.340 3.805 4.340 -0.325 0.000 0.211 37 L C 1.960 178.595 176.870 -0.393 0.000 1.106 37 L CA 2.169 56.794 54.840 -0.358 0.000 0.793 37 L CB -0.248 41.533 42.059 -0.463 0.000 0.927 37 L HN -0.563 7.450 8.230 -0.212 0.090 0.446 38 E N 0.115 120.058 120.200 -0.429 0.000 2.038 38 E HA -0.414 3.676 4.350 -0.433 0.000 0.195 38 E C 2.784 179.270 176.600 -0.190 0.000 1.000 38 E CA 3.695 59.884 56.400 -0.352 0.000 0.803 38 E CB -0.381 29.165 29.700 -0.257 0.000 0.750 38 E HN 0.257 8.238 8.360 -0.429 0.122 0.448 39 K N -1.533 118.790 120.400 -0.129 0.000 2.152 39 K HA -0.287 3.996 4.320 -0.061 0.000 0.206 39 K C 2.200 178.750 176.600 -0.084 0.000 1.048 39 K CA 2.956 59.198 56.287 -0.076 0.000 0.933 39 K CB -0.359 32.118 32.500 -0.039 0.000 0.721 39 K HN -0.724 7.450 8.250 -0.126 0.000 0.447 40 L N -1.893 119.259 121.223 -0.119 0.000 2.127 40 L HA -0.237 4.059 4.340 -0.074 0.000 0.211 40 L C 2.078 178.877 176.870 -0.118 0.000 1.089 40 L CA 2.901 57.670 54.840 -0.118 0.000 0.757 40 L CB -0.043 41.906 42.059 -0.184 0.000 0.899 40 L HN -0.439 7.592 8.230 -0.147 0.110 0.434 41 S N -3.420 112.195 115.700 -0.141 0.000 2.436 41 S HA -0.232 4.173 4.470 -0.109 0.000 0.228 41 S C 0.525 175.081 174.600 -0.073 0.000 1.014 41 S CA 2.456 60.588 58.200 -0.114 0.000 0.950 41 S CB 0.365 63.484 63.200 -0.134 0.000 0.784 41 S HN -0.400 7.671 8.310 -0.171 0.137 0.504 42 K N -0.665 119.696 120.400 -0.065 0.000 2.437 42 K HA 0.052 4.351 4.320 -0.035 0.000 0.198 42 K C -1.306 175.276 176.600 -0.031 0.000 1.024 42 K CA -0.607 55.655 56.287 -0.041 0.000 1.148 42 K CB -0.018 32.461 32.500 -0.034 0.000 0.860 42 K HN -0.664 7.386 8.250 -0.079 0.153 0.515 43 K N -4.043 116.335 120.400 -0.036 0.000 3.257 43 K HA -0.341 3.960 4.320 -0.032 0.000 0.270 43 K C -0.214 176.375 176.600 -0.019 0.000 0.984 43 K CA 1.190 57.461 56.287 -0.026 0.000 0.739 43 K CB -3.321 29.169 32.500 -0.016 0.000 1.351 43 K HN -0.518 7.507 8.250 -0.049 0.196 0.463 44 Q N -4.560 115.228 119.800 -0.020 0.000 2.390 44 Q HA -0.038 4.298 4.340 -0.006 0.000 0.216 44 Q C 0.041 176.042 176.000 0.001 0.000 0.916 44 Q CA 0.797 56.596 55.803 -0.008 0.000 0.911 44 Q CB 1.994 30.727 28.738 -0.008 0.000 1.035 44 Q HN -0.301 7.952 8.270 -0.028 0.000 0.541 45 L N -6.230 114.995 121.223 0.003 0.000 2.250 45 L HA 0.381 4.736 4.340 0.026 0.000 0.252 45 L C -1.752 175.127 176.870 0.015 0.000 1.054 45 L CA -1.380 53.476 54.840 0.026 0.000 0.856 45 L CB 1.692 43.787 42.059 0.061 0.000 1.443 45 L HN -0.795 7.429 8.230 -0.009 0.000 0.427 46 N N -0.940 117.788 118.700 0.046 0.000 2.622 46 N HA 0.157 4.878 4.740 -0.032 0.000 0.304 46 N C -1.999 173.632 175.510 0.201 0.000 1.844 46 N CA -0.004 53.042 53.050 -0.007 0.000 0.886 46 N CB 0.983 39.347 38.487 -0.204 0.000 1.366 46 N HN 0.098 8.531 8.380 0.089 0.000 0.491 47 Y N 0.246 120.611 120.300 0.108 0.000 2.294 47 Y HA 0.088 4.980 4.550 0.277 -0.176 0.316 47 Y C -2.834 173.189 175.900 0.205 0.000 1.265 47 Y CA 0.139 58.360 58.100 0.202 0.000 1.149 47 Y CB 1.918 40.492 38.460 0.190 0.000 1.293 47 Y HN -0.350 8.057 8.280 0.213 0.000 0.416 48 V N 7.025 126.852 119.914 -0.144 0.000 2.462 48 V HA 0.168 4.305 4.120 0.028 0.000 0.288 48 V C -1.885 174.135 176.094 -0.122 0.000 1.020 48 V CA -1.511 60.779 62.300 -0.017 0.000 0.857 48 V CB 1.689 33.618 31.823 0.177 0.000 1.013 48 V HN -0.122 8.027 8.190 -0.198 -0.079 0.431 49 Q N 8.951 128.676 119.800 -0.125 0.000 2.389 49 Q HA 0.429 4.930 4.340 -0.168 -0.262 0.244 49 Q C -1.318 174.717 176.000 0.059 0.000 1.056 49 Q CA -1.163 54.605 55.803 -0.059 0.000 0.908 49 Q CB 0.498 29.286 28.738 0.084 0.000 1.273 49 Q HN -0.106 8.145 8.270 -0.033 0.000 0.471 50 L N 4.573 125.854 121.223 0.096 0.000 2.304 50 L HA 0.576 5.002 4.340 0.143 0.000 0.268 50 L C -1.182 175.771 176.870 0.138 0.000 1.010 50 L CA -1.449 53.497 54.840 0.176 0.000 0.813 50 L CB 3.179 45.417 42.059 0.298 0.000 1.315 50 L HN -0.389 7.878 8.230 0.061 0.000 0.445 51 E N -3.576 116.692 120.200 0.114 0.000 2.432 51 E HA 0.296 4.562 4.350 -0.140 0.000 0.279 51 E C -2.786 173.749 176.600 -0.108 0.000 1.099 51 E CA -1.061 55.325 56.400 -0.023 0.000 0.859 51 E CB 3.486 33.245 29.700 0.097 0.000 1.402 51 E HN 0.221 8.660 8.360 0.131 0.000 0.451 52 I N 0.737 121.036 120.570 -0.451 0.000 2.412 52 I HA 0.418 4.696 4.170 -0.101 -0.168 0.296 52 I C -2.256 173.759 176.117 -0.170 0.000 0.987 52 I CA -2.085 59.011 61.300 -0.341 0.000 1.180 52 I CB 2.656 40.316 38.000 -0.567 0.000 1.340 52 I HN 0.280 7.922 8.210 -0.946 0.000 0.455 53 D N 8.535 128.957 120.400 0.036 0.000 2.249 53 D HA 0.256 4.965 4.640 0.114 0.000 0.246 53 D C -0.102 176.288 176.300 0.150 0.000 1.114 53 D CA -0.571 53.491 54.000 0.103 0.000 0.854 53 D CB 2.322 43.181 40.800 0.098 0.000 1.132 53 D HN 0.306 8.729 8.370 0.087 0.000 0.461 54 I N 3.349 124.011 120.570 0.152 0.000 3.059 54 I HA -0.156 4.128 4.170 0.191 0.000 0.270 54 I C 0.479 176.666 176.117 0.117 0.000 1.238 54 I CA 1.655 63.049 61.300 0.156 0.000 1.478 54 I CB -0.574 37.516 38.000 0.148 0.000 1.097 54 I HN 0.279 8.582 8.210 0.156 0.000 0.455 55 K N -1.432 119.023 120.400 0.093 0.000 2.168 55 K HA -0.071 4.283 4.320 0.057 0.000 0.201 55 K C 0.779 177.406 176.600 0.045 0.000 1.049 55 K CA 1.384 57.709 56.287 0.062 0.000 0.974 55 K CB 0.140 32.672 32.500 0.054 0.000 0.792 55 K HN -0.039 8.232 8.250 0.100 0.039 0.463 56 N N -1.540 117.191 118.700 0.051 0.000 2.405 56 N HA 0.004 4.748 4.740 0.007 0.000 0.175 56 N C -1.162 174.345 175.510 -0.004 0.000 1.051 56 N CA 0.379 53.443 53.050 0.024 0.000 0.899 56 N CB 0.529 39.036 38.487 0.033 0.000 1.000 56 N HN -0.502 8.055 8.380 0.071 -0.134 0.451 57 E N -2.237 117.996 120.200 0.055 0.000 2.302 57 E HA -0.421 4.287 4.350 0.383 -0.128 0.186 57 E C -2.185 174.346 176.600 -0.115 0.000 1.444 57 E CA 1.054 57.459 56.400 0.007 0.000 0.671 57 E CB -2.527 27.016 29.700 -0.262 0.000 1.122 57 E HN -0.201 8.095 8.360 0.108 0.129 0.366 58 T N -4.414 110.293 114.554 0.256 0.000 2.843 58 T HA 0.119 4.677 4.350 0.346 0.000 0.337 58 T C -2.073 172.762 174.700 0.225 0.000 1.754 58 T CA -0.866 61.379 62.100 0.241 0.000 1.052 58 T CB 1.693 70.594 68.868 0.055 0.000 1.588 58 T HN -0.675 7.752 8.240 0.311 0.000 0.493 59 I N 4.919 125.602 120.570 0.188 0.000 2.311 59 I HA 0.218 4.604 4.170 0.089 -0.162 0.297 59 I C -0.098 176.088 176.117 0.114 0.000 1.131 59 I CA -1.243 60.133 61.300 0.128 0.000 1.289 59 I CB -2.705 35.374 38.000 0.133 0.000 1.446 59 I HN -0.047 8.284 8.210 0.201 0.000 0.524 60 I N 1.466 122.094 120.570 0.097 0.000 3.062 60 I HA 0.392 4.620 4.170 0.097 0.000 0.316 60 I C -1.786 174.392 176.117 0.103 0.000 1.041 60 I CA -1.936 59.420 61.300 0.095 0.000 1.069 60 I CB 2.426 40.475 38.000 0.082 0.000 1.300 60 I HN 0.120 8.378 8.210 0.080 0.000 0.518 61 L N -0.101 121.182 121.223 0.099 0.000 2.371 61 L HA -0.140 4.267 4.340 0.113 0.000 0.272 61 L C -0.651 176.279 176.870 0.100 0.000 1.124 61 L CA 0.535 55.436 54.840 0.103 0.000 0.816 61 L CB 1.552 43.668 42.059 0.095 0.000 1.129 61 L HN 0.038 8.323 8.230 0.093 0.000 0.448 62 A N 4.314 127.198 122.820 0.106 0.000 2.013 62 A HA 0.150 4.533 4.320 0.105 0.000 0.204 62 A C -1.071 176.585 177.584 0.120 0.000 1.262 62 A CA 0.368 52.471 52.037 0.110 0.000 0.800 62 A CB 2.217 21.283 19.000 0.109 0.000 0.909 62 A HN 0.847 9.062 8.150 0.109 0.000 0.472 63 N N -2.820 115.959 118.700 0.132 0.000 3.355 63 N HA 0.065 4.886 4.740 0.136 0.000 0.238 63 N C -2.699 172.919 175.510 0.180 0.000 1.466 63 N CA 0.247 53.393 53.050 0.160 0.000 0.882 63 N CB 2.218 40.828 38.487 0.206 0.000 1.406 63 N HN -0.256 8.197 8.380 0.121 0.000 0.500 64 T N -3.756 110.921 114.554 0.205 0.000 3.829 64 T HA 0.260 4.780 4.350 0.284 0.000 0.332 64 T C -2.388 172.442 174.700 0.218 0.000 0.845 64 T CA -0.328 61.905 62.100 0.222 0.000 1.010 64 T CB 0.285 69.237 68.868 0.140 0.000 1.051 64 T HN 0.040 8.393 8.240 0.187 0.000 0.465 65 E N 4.554 124.935 120.200 0.302 0.000 2.343 65 E HA 0.141 4.564 4.350 0.121 0.000 0.278 65 E C -1.759 174.913 176.600 0.120 0.000 0.910 65 E CA -1.682 54.812 56.400 0.155 0.000 0.757 65 E CB 3.469 33.215 29.700 0.077 0.000 1.218 65 E HN 0.001 8.684 8.360 0.539 0.000 0.435 66 N N 2.685 121.428 118.700 0.072 0.000 2.353 66 N HA -0.182 4.620 4.740 0.103 0.000 0.248 66 N C -1.119 174.380 175.510 -0.019 0.000 1.240 66 N CA 0.930 54.013 53.050 0.055 0.000 0.862 66 N CB 0.254 38.763 38.487 0.036 0.000 1.086 66 N HN 0.197 8.615 8.380 0.064 0.000 0.453 67 T N 0.434 115.003 114.554 0.025 0.000 2.923 67 T HA 0.119 4.437 4.350 -0.053 0.000 0.311 67 T C -1.693 173.111 174.700 0.173 0.000 1.183 67 T CA -1.055 61.047 62.100 0.003 0.000 1.020 67 T CB 2.670 71.433 68.868 -0.176 0.000 1.165 67 T HN -0.140 8.154 8.240 0.090 0.000 0.482 68 E N 2.525 122.835 120.200 0.184 0.000 2.405 68 E HA 0.292 4.836 4.350 0.323 0.000 0.249 68 E C -0.929 175.900 176.600 0.382 0.000 1.028 68 E CA -1.717 54.852 56.400 0.281 0.000 0.897 68 E CB 1.842 31.626 29.700 0.141 0.000 1.262 68 E HN 0.164 8.580 8.360 0.093 0.000 0.442 69 L N -1.141 120.276 121.223 0.323 0.000 2.102 69 L HA -0.110 4.101 4.340 -0.214 0.000 0.202 69 L C 2.320 179.197 176.870 0.011 0.000 1.076 69 L CA 2.776 57.667 54.840 0.086 0.000 0.761 69 L CB 0.000 42.161 42.059 0.169 0.000 0.921 69 L HN 0.129 8.542 8.230 0.306 0.000 0.444 70 R N -1.721 118.809 120.500 0.050 0.000 2.241 70 R HA -0.210 4.138 4.340 0.014 0.000 0.224 70 R C -0.336 175.966 176.300 0.003 0.000 1.101 70 R CA 2.558 58.671 56.100 0.022 0.000 0.995 70 R CB -0.923 29.394 30.300 0.028 0.000 0.870 70 R HN 0.244 8.565 8.270 0.084 0.000 0.463 71 D N -4.099 116.306 120.400 0.008 0.000 2.503 71 D HA 0.181 4.807 4.640 -0.024 0.000 0.218 71 D C -0.420 175.861 176.300 -0.032 0.000 1.183 71 D CA -0.535 53.457 54.000 -0.015 0.000 0.827 71 D CB 0.365 41.157 40.800 -0.013 0.000 1.034 71 D HN -0.245 8.097 8.370 0.037 0.051 0.510 72 L N 1.490 122.692 121.223 -0.035 0.000 1.971 72 L HA -0.070 4.292 4.340 0.026 -0.006 0.215 72 L C -1.029 175.796 176.870 -0.075 0.000 1.072 72 L CA 4.648 59.450 54.840 -0.062 0.000 0.758 72 L CB -1.841 40.044 42.059 -0.290 0.000 0.889 72 L HN -0.609 7.393 8.230 -0.033 0.208 0.433 73 P HA -0.041 4.392 4.420 -0.112 -0.080 0.234 73 P C -0.518 176.735 177.300 -0.080 0.000 1.167 73 P CA 1.302 64.348 63.100 -0.090 0.000 0.763 73 P CB -0.578 31.078 31.700 -0.073 0.000 0.835 74 K N -4.368 115.992 120.400 -0.067 0.000 2.400 74 K HA -0.040 4.246 4.320 -0.056 0.000 0.194 74 K C 1.136 177.698 176.600 -0.064 0.000 1.033 74 K CA 0.046 56.298 56.287 -0.059 0.000 1.021 74 K CB -0.479 31.993 32.500 -0.048 0.000 0.808 74 K HN -0.634 7.365 8.250 -0.064 0.212 0.505 75 R N -3.185 117.268 120.500 -0.079 0.000 2.189 75 R HA -0.010 4.287 4.340 -0.072 0.000 0.203 75 R C 0.523 176.813 176.300 -0.017 0.000 1.012 75 R CA -0.941 55.112 56.100 -0.078 0.000 1.015 75 R CB 0.752 30.922 30.300 -0.217 0.000 0.938 75 R HN -0.574 7.485 8.270 -0.082 0.161 0.472 76 I N 2.028 122.545 120.570 -0.088 0.000 2.752 76 I HA -0.191 3.843 4.170 -0.227 0.000 0.289 76 I C -1.371 174.719 176.117 -0.044 0.000 1.197 76 I CA -2.601 58.603 61.300 -0.159 0.000 1.432 76 I CB -1.536 36.310 38.000 -0.258 0.000 1.359 76 I HN -0.779 7.367 8.210 -0.107 0.000 0.571 77 P HA 0.078 4.509 4.420 0.019 0.000 0.272 77 P C -0.658 176.633 177.300 -0.015 0.000 1.223 77 P CA -0.463 62.655 63.100 0.030 0.000 0.784 77 P CB 0.682 32.432 31.700 0.083 0.000 0.923 78 K N -1.867 118.509 120.400 -0.040 0.000 2.455 78 K HA 0.163 4.444 4.320 -0.066 0.000 0.206 78 K C -0.559 175.963 176.600 -0.130 0.000 1.027 78 K CA 0.230 56.471 56.287 -0.076 0.000 1.113 78 K CB 0.097 32.547 32.500 -0.083 0.000 0.850 78 K HN 0.314 8.542 8.250 -0.036 0.000 0.503 79 D N -3.131 117.209 120.400 -0.100 0.000 2.848 79 D HA 0.019 4.425 4.640 -0.390 0.000 0.303 79 D C -1.876 174.464 176.300 0.067 0.000 1.665 79 D CA 0.476 54.361 54.000 -0.191 0.000 0.807 79 D CB 0.013 40.643 40.800 -0.282 0.000 1.288 79 D HN -0.438 7.837 8.370 -0.039 0.072 0.441 80 S N -2.370 113.384 115.700 0.090 0.000 2.548 80 S HA 0.129 4.649 4.470 0.083 0.000 0.278 80 S C -1.880 172.722 174.600 0.003 0.000 1.150 80 S CA -0.461 57.779 58.200 0.066 0.000 0.907 80 S CB 3.188 66.424 63.200 0.059 0.000 1.108 80 S HN -0.623 7.717 8.310 0.050 0.000 0.459 81 A N 4.198 126.950 122.820 -0.114 0.000 2.252 81 A HA 0.513 4.942 4.320 -0.126 -0.184 0.309 81 A C -1.065 176.502 177.584 -0.029 0.000 1.285 81 A CA -1.005 50.940 52.037 -0.153 0.000 0.900 81 A CB 1.079 19.907 19.000 -0.287 0.000 1.157 81 A HN 0.354 8.385 8.150 -0.199 0.000 0.536 82 R N 0.323 120.783 120.500 -0.066 0.000 2.781 82 R HA 0.341 4.603 4.340 -0.131 0.000 0.268 82 R C -1.678 174.300 176.300 -0.537 0.000 1.047 82 R CA -1.178 54.808 56.100 -0.189 0.000 0.925 82 R CB 4.209 34.460 30.300 -0.081 0.000 1.246 82 R HN -0.470 7.752 8.270 -0.079 0.000 0.456 83 Y N -3.284 116.795 120.300 -0.369 0.000 2.403 83 Y HA 0.476 4.849 4.550 -0.530 -0.140 0.323 83 Y C -0.046 175.269 175.900 -0.975 0.000 1.226 83 Y CA -1.496 56.262 58.100 -0.571 0.000 1.235 83 Y CB 2.342 40.668 38.460 -0.224 0.000 1.248 83 Y HN 0.433 8.547 8.280 -0.276 0.000 0.489 84 H N -1.790 117.185 119.070 -0.159 0.000 3.240 84 H HA 0.326 4.827 4.556 -0.349 -0.154 0.326 84 H C -1.347 173.843 175.328 -0.231 0.000 1.015 84 H CA -1.376 54.528 56.048 -0.240 0.000 1.504 84 H CB 1.489 31.192 29.762 -0.098 0.000 1.754 84 H HN 0.683 8.717 8.280 -0.409 0.000 0.505 85 F N 4.498 124.475 119.950 0.044 0.000 2.368 85 F HA 0.245 5.079 4.527 0.181 -0.198 0.362 85 F C -1.228 174.693 175.800 0.203 0.000 1.137 85 F CA -1.120 56.956 58.000 0.127 0.000 1.161 85 F CB 0.293 39.335 39.000 0.070 0.000 1.265 85 F HN -0.236 8.101 8.300 0.063 0.000 0.530 86 F N 6.367 126.489 119.950 0.285 0.000 2.420 86 F HA 0.383 5.275 4.527 0.299 -0.185 0.342 86 F C -1.932 174.026 175.800 0.263 0.000 1.113 86 F CA -1.910 56.255 58.000 0.276 0.000 1.059 86 F CB 3.842 42.991 39.000 0.248 0.000 1.128 86 F HN -0.163 8.426 8.300 0.481 0.000 0.475 87 L N 9.714 130.656 121.223 -0.468 0.000 2.375 87 L HA 0.197 4.693 4.340 0.004 -0.153 0.276 87 L C -1.728 174.962 176.870 -0.299 0.000 1.162 87 L CA -1.041 53.644 54.840 -0.258 0.000 0.991 87 L CB -0.752 41.178 42.059 -0.215 0.000 1.315 87 L HN 0.463 8.254 8.230 -0.731 0.000 0.431 88 Y N 8.379 128.720 120.300 0.067 0.000 2.587 88 Y HA -0.173 4.671 4.550 0.490 0.000 0.344 88 Y C -1.436 174.591 175.900 0.212 0.000 1.061 88 Y CA 0.010 58.297 58.100 0.312 0.000 1.370 88 Y CB 0.645 39.335 38.460 0.384 0.000 1.163 88 Y HN -0.067 8.462 8.280 0.415 0.000 0.527 89 K N 8.696 128.991 120.400 -0.176 0.000 2.211 89 K HA 0.346 4.676 4.320 -0.194 -0.127 0.275 89 K C -1.127 175.220 176.600 -0.421 0.000 1.024 89 K CA -0.792 55.337 56.287 -0.263 0.000 0.887 89 K CB 1.227 33.626 32.500 -0.167 0.000 1.084 89 K HN 0.280 8.383 8.250 -0.244 0.000 0.463 90 H N 2.711 121.483 119.070 -0.498 0.000 2.941 90 H HA 0.317 4.680 4.556 -0.322 0.000 0.344 90 H C -2.203 172.903 175.328 -0.371 0.000 1.235 90 H CA -1.944 53.914 56.048 -0.317 0.000 1.149 90 H CB 3.373 33.190 29.762 0.092 0.000 1.885 90 H HN 0.098 7.948 8.280 -0.717 0.000 0.558 91 S N 0.259 115.947 115.700 -0.020 0.000 2.622 91 S HA 0.383 4.938 4.470 -0.074 -0.129 0.283 91 S C 0.505 175.202 174.600 0.161 0.000 1.197 91 S CA -0.610 57.610 58.200 0.033 0.000 1.146 91 S CB 0.573 63.867 63.200 0.156 0.000 1.007 91 S HN 0.290 8.697 8.310 0.162 0.000 0.478 92 H N 3.386 122.497 119.070 0.067 0.000 2.527 92 H HA 0.196 4.841 4.556 0.147 0.000 0.321 92 H C -0.275 175.090 175.328 0.062 0.000 1.087 92 H CA -0.860 55.253 56.048 0.109 0.000 1.337 92 H CB 0.663 30.499 29.762 0.123 0.000 1.440 92 H HN -0.084 8.390 8.280 0.324 0.000 0.490 93 E N 3.130 123.324 120.200 -0.009 0.000 2.722 93 E HA -0.443 3.908 4.350 0.001 0.000 0.265 93 E C -0.332 176.206 176.600 -0.104 0.000 1.081 93 E CA 0.171 56.533 56.400 -0.064 0.000 0.781 93 E CB -2.248 27.400 29.700 -0.087 0.000 1.372 93 E HN 0.945 9.366 8.360 0.101 0.000 0.423 94 G N -3.624 105.134 108.800 -0.069 0.000 2.136 94 G HA2 -0.451 3.513 3.960 0.007 0.000 0.242 94 G HA3 -0.451 3.490 3.960 -0.032 0.000 0.242 94 G C -1.145 173.710 174.900 -0.074 0.000 0.989 94 G CA -0.111 44.965 45.100 -0.040 0.000 0.682 94 G HN 0.004 8.239 8.290 -0.027 0.038 0.522 95 D N 0.865 121.152 120.400 -0.188 0.000 2.471 95 D HA 0.229 4.829 4.640 -0.066 0.000 0.245 95 D C -1.726 174.539 176.300 -0.058 0.000 1.116 95 D CA -1.233 52.658 54.000 -0.182 0.000 0.853 95 D CB 1.907 42.469 40.800 -0.397 0.000 1.123 95 D HN -0.262 7.767 8.370 -0.275 0.176 0.540 96 Y N 5.452 125.712 120.300 -0.066 0.000 2.465 96 Y HA -0.083 4.630 4.550 -0.045 -0.191 0.331 96 Y C -0.366 175.506 175.900 -0.046 0.000 1.102 96 Y CA 1.594 59.666 58.100 -0.047 0.000 1.358 96 Y CB 0.617 39.052 38.460 -0.041 0.000 1.213 96 Y HN 0.241 8.623 8.280 0.169 0.000 0.525 97 L N 3.518 124.550 121.223 -0.319 0.000 2.341 97 L HA 0.707 5.021 4.340 -0.043 0.000 0.254 97 L C -2.222 174.452 176.870 -0.326 0.000 1.040 97 L CA -1.988 52.726 54.840 -0.211 0.000 0.837 97 L CB 4.507 46.477 42.059 -0.148 0.000 1.425 97 L HN 0.742 8.565 8.230 -0.677 0.000 0.414 98 E N -1.906 118.209 120.200 -0.142 0.000 2.199 98 E HA 0.253 4.537 4.350 -0.109 0.000 0.269 98 E C -1.539 175.058 176.600 -0.004 0.000 0.899 98 E CA -0.476 55.879 56.400 -0.075 0.000 0.772 98 E CB 2.302 31.990 29.700 -0.021 0.000 1.155 98 E HN 0.146 8.456 8.360 -0.082 0.000 0.408 99 S N 3.141 118.895 115.700 0.090 0.000 2.571 99 S HA 0.255 4.784 4.470 0.098 0.000 0.284 99 S C -1.783 172.917 174.600 0.166 0.000 1.128 99 S CA -0.998 57.297 58.200 0.159 0.000 0.970 99 S CB 2.934 66.319 63.200 0.308 0.000 1.039 99 S HN 0.046 8.416 8.310 0.101 0.000 0.485 100 V N 5.726 125.718 119.914 0.131 0.000 2.408 100 V HA -0.112 4.111 4.120 0.172 0.000 0.267 100 V C -0.894 175.358 176.094 0.264 0.000 1.047 100 V CA 0.153 62.555 62.300 0.170 0.000 0.937 100 V CB 0.254 32.127 31.823 0.083 0.000 0.999 100 V HN 0.428 8.676 8.190 0.095 0.000 0.472 101 V N 7.386 127.504 119.914 0.340 0.000 2.716 101 V HA 0.193 4.464 4.120 0.251 0.000 0.304 101 V C -1.725 174.598 176.094 0.381 0.000 1.053 101 V CA -1.282 61.207 62.300 0.315 0.000 0.984 101 V CB 1.496 33.480 31.823 0.269 0.000 1.021 101 V HN 0.891 9.187 8.190 0.356 0.108 0.467 102 F N 5.977 125.975 119.950 0.079 0.000 2.426 102 F HA 0.358 4.618 4.527 -0.445 0.000 0.348 102 F C -2.690 173.060 175.800 -0.084 0.000 1.124 102 F CA -1.679 56.231 58.000 -0.149 0.000 1.008 102 F CB 2.219 41.145 39.000 -0.125 0.000 1.139 102 F HN -0.345 8.125 8.300 0.282 0.000 0.452 103 I N 7.618 127.728 120.570 -0.768 0.000 2.530 103 I HA 0.754 4.921 4.170 -0.393 -0.232 0.297 103 I C -2.267 173.556 176.117 -0.491 0.000 1.011 103 I CA -1.828 59.189 61.300 -0.471 0.000 1.107 103 I CB 3.756 41.728 38.000 -0.047 0.000 1.285 103 I HN 0.224 7.990 8.210 -0.739 0.000 0.436 104 Y N 8.475 128.553 120.300 -0.370 0.000 2.373 104 Y HA 0.517 5.124 4.550 -0.127 -0.132 0.327 104 Y C -2.420 173.482 175.900 0.004 0.000 1.036 104 Y CA -2.016 55.997 58.100 -0.146 0.000 1.265 104 Y CB 2.166 40.603 38.460 -0.038 0.000 1.108 104 Y HN 0.003 8.213 8.280 -0.117 0.000 0.471 105 S N 7.984 123.563 115.700 -0.201 0.000 2.457 105 S HA 0.267 4.575 4.470 -0.270 0.000 0.289 105 S C -1.373 172.939 174.600 -0.479 0.000 1.163 105 S CA -1.296 56.758 58.200 -0.243 0.000 1.078 105 S CB 1.533 64.747 63.200 0.024 0.000 0.987 105 S HN -0.060 8.294 8.310 0.073 0.000 0.482 106 M N 5.422 124.739 119.600 -0.470 0.000 2.067 106 M HA 0.455 4.736 4.480 -0.333 0.000 0.286 106 M C -2.404 173.796 176.300 -0.166 0.000 0.922 106 M CA -3.886 51.190 55.300 -0.373 0.000 0.937 106 M CB 2.192 34.524 32.600 -0.446 0.000 1.550 106 M HN -0.020 8.044 8.290 -0.376 0.000 0.433 107 P HA 0.069 4.487 4.420 -0.003 0.000 0.215 107 P C 0.046 177.391 177.300 0.075 0.000 1.157 107 P CA 0.468 63.591 63.100 0.038 0.000 0.859 107 P CB 0.761 32.556 31.700 0.158 0.000 0.786 108 G N 1.215 110.028 108.800 0.021 0.000 2.349 108 G HA2 -0.293 3.529 3.960 -0.230 0.000 0.223 108 G HA3 -0.293 3.627 3.960 -0.067 0.000 0.223 108 G C -0.791 174.123 174.900 0.022 0.000 0.736 108 G CA 0.776 45.828 45.100 -0.080 0.000 1.073 108 G HN -0.130 8.146 8.290 -0.024 0.000 0.308 109 Y N -1.892 118.369 120.300 -0.065 0.000 2.912 109 Y HA 0.194 4.716 4.550 -0.046 0.000 0.250 109 Y C -0.385 175.489 175.900 -0.042 0.000 1.073 109 Y CA 0.052 58.122 58.100 -0.051 0.000 1.275 109 Y CB 0.022 38.452 38.460 -0.050 0.000 1.470 109 Y HN -0.092 7.722 8.280 -0.776 0.000 0.447 110 T N -0.655 113.610 114.554 -0.481 0.000 2.980 110 T HA -0.011 4.278 4.350 -0.101 0.000 0.252 110 T C -0.216 174.294 174.700 -0.316 0.000 0.962 110 T CA -0.448 61.505 62.100 -0.244 0.000 0.932 110 T CB 0.292 69.129 68.868 -0.053 0.000 1.188 110 T HN -0.431 6.918 8.240 -1.486 0.000 0.500 111 C N 3.960 122.936 119.300 -0.541 0.000 2.419 111 C HA -0.253 4.044 4.460 -0.273 0.000 0.398 111 C C 0.348 175.211 174.990 -0.213 0.000 1.498 111 C CA 0.733 59.536 59.018 -0.358 0.000 1.494 111 C CB 0.656 28.134 27.740 -0.436 0.000 2.485 111 C HN -0.158 7.487 8.230 -0.975 0.000 0.608 112 S N 6.303 121.924 115.700 -0.131 0.000 2.589 112 S HA -0.179 4.247 4.470 -0.073 0.000 0.256 112 S C 0.936 175.496 174.600 -0.066 0.000 1.383 112 S CA 0.662 58.815 58.200 -0.077 0.000 0.983 112 S CB 0.695 63.870 63.200 -0.043 0.000 0.908 112 S HN 0.220 8.458 8.310 -0.120 0.000 0.572 113 I N 1.877 122.424 120.570 -0.039 0.000 2.676 113 I HA -0.306 3.845 4.170 -0.031 0.000 0.259 113 I C 1.112 177.227 176.117 -0.004 0.000 1.194 113 I CA 2.854 64.140 61.300 -0.023 0.000 1.473 113 I CB -0.262 37.730 38.000 -0.013 0.000 1.096 113 I HN 0.495 8.685 8.210 -0.033 0.000 0.443 114 R N -1.953 118.547 120.500 0.001 0.000 2.189 114 R HA -0.215 4.138 4.340 0.022 0.000 0.218 114 R C 1.646 177.969 176.300 0.039 0.000 1.074 114 R CA 2.591 58.703 56.100 0.020 0.000 0.991 114 R CB -0.986 29.329 30.300 0.025 0.000 0.883 114 R HN 0.340 8.567 8.270 -0.007 0.038 0.457 115 E N -0.644 119.572 120.200 0.026 0.000 2.140 115 E HA -0.113 4.325 4.350 0.147 0.000 0.191 115 E C 1.602 178.250 176.600 0.081 0.000 0.973 115 E CA 2.441 58.880 56.400 0.066 0.000 0.829 115 E CB 0.358 30.040 29.700 -0.030 0.000 0.781 115 E HN -0.537 7.673 8.360 -0.007 0.146 0.466 116 R N -1.921 118.580 120.500 0.001 0.000 2.148 116 R HA -0.177 4.172 4.340 0.015 0.000 0.223 116 R C 2.072 178.432 176.300 0.100 0.000 1.088 116 R CA 2.726 58.841 56.100 0.026 0.000 0.985 116 R CB -0.091 30.194 30.300 -0.025 0.000 0.880 116 R HN -0.544 7.709 8.270 -0.029 0.000 0.451 117 M N -2.395 117.244 119.600 0.066 0.000 2.476 117 M HA -0.034 4.484 4.480 0.063 0.000 0.262 117 M C 1.124 177.443 176.300 0.031 0.000 1.111 117 M CA 2.496 57.827 55.300 0.051 0.000 1.127 117 M CB -0.044 32.573 32.600 0.028 0.000 1.376 117 M HN -0.447 7.846 8.290 0.044 0.023 0.465 118 L N -0.622 120.627 121.223 0.043 0.000 2.375 118 L HA -0.119 4.151 4.340 -0.115 0.000 0.215 118 L C 1.326 178.145 176.870 -0.086 0.000 1.108 118 L CA 1.841 56.650 54.840 -0.052 0.000 0.830 118 L CB -0.364 41.669 42.059 -0.043 0.000 0.959 118 L HN -0.715 7.426 8.230 0.083 0.138 0.457 119 Y N -2.090 118.157 120.300 -0.090 0.000 2.475 119 Y HA -0.139 4.330 4.550 -0.136 0.000 0.289 119 Y C 2.070 177.866 175.900 -0.173 0.000 1.121 119 Y CA 2.775 60.819 58.100 -0.094 0.000 1.257 119 Y CB 0.163 38.620 38.460 -0.005 0.000 1.026 119 Y HN -0.234 8.215 8.280 0.282 0.000 0.555 120 S N -2.751 112.955 115.700 0.009 0.000 2.503 120 S HA -0.011 4.002 4.470 -0.761 0.000 0.215 120 S C 1.031 175.559 174.600 -0.120 0.000 1.003 120 S CA 0.902 58.975 58.200 -0.211 0.000 0.910 120 S CB -0.405 62.845 63.200 0.083 0.000 0.790 120 S HN -0.407 7.935 8.310 0.105 0.030 0.514 121 S N 0.594 116.243 115.700 -0.085 0.000 2.517 121 S HA 0.043 4.470 4.470 -0.071 0.000 0.214 121 S C 1.201 175.719 174.600 -0.137 0.000 0.991 121 S CA 0.927 59.072 58.200 -0.092 0.000 0.906 121 S CB -0.331 62.824 63.200 -0.076 0.000 0.789 121 S HN -0.365 7.762 8.310 -0.073 0.140 0.513 122 C N 1.286 120.482 119.300 -0.173 0.000 2.576 122 C HA 0.091 4.397 4.460 -0.255 0.000 0.267 122 C C 0.945 175.878 174.990 -0.095 0.000 1.364 122 C CA -0.270 58.625 59.018 -0.206 0.000 1.723 122 C CB -0.475 27.072 27.740 -0.321 0.000 1.778 122 C HN -0.485 7.604 8.230 -0.159 0.046 0.572 123 K N 0.508 120.852 120.400 -0.093 0.000 2.155 123 K HA -0.244 3.834 4.320 -0.403 0.000 0.203 123 K C 1.481 177.918 176.600 -0.271 0.000 1.052 123 K CA 2.553 58.676 56.287 -0.274 0.000 0.948 123 K CB -0.905 31.415 32.500 -0.301 0.000 0.728 123 K HN -0.265 7.867 8.250 -0.075 0.074 0.448 124 S N 1.416 117.012 115.700 -0.173 0.000 2.359 124 S HA -0.141 4.233 4.470 -0.160 0.000 0.222 124 S C -0.514 174.022 174.600 -0.106 0.000 1.038 124 S CA 5.180 63.300 58.200 -0.134 0.000 1.051 124 S CB -2.139 61.012 63.200 -0.082 0.000 0.944 124 S HN -0.458 7.750 8.310 -0.141 0.018 0.433 125 P HA -0.072 4.339 4.420 -0.015 0.000 0.234 125 P C -0.661 176.624 177.300 -0.024 0.000 1.167 125 P CA 1.143 64.231 63.100 -0.020 0.000 0.763 125 P CB -0.266 31.456 31.700 0.037 0.000 0.835 126 L N -4.684 116.492 121.223 -0.078 0.000 2.354 126 L HA 0.126 4.464 4.340 -0.004 0.000 0.212 126 L C 1.081 177.888 176.870 -0.106 0.000 1.091 126 L CA 1.128 55.924 54.840 -0.074 0.000 0.828 126 L CB 0.739 42.721 42.059 -0.128 0.000 0.973 126 L HN -0.944 7.000 8.230 -0.123 0.212 0.461 127 L N -1.210 119.905 121.223 -0.179 0.000 2.095 127 L HA -0.256 3.982 4.340 -0.171 0.000 0.204 127 L C 2.123 178.930 176.870 -0.104 0.000 1.080 127 L CA 2.692 57.421 54.840 -0.184 0.000 0.759 127 L CB -0.624 41.272 42.059 -0.271 0.000 0.914 127 L HN 0.146 8.150 8.230 -0.202 0.104 0.439 128 E N -0.846 119.307 120.200 -0.078 0.000 2.333 128 E HA -0.355 3.966 4.350 -0.048 0.000 0.198 128 E C 2.193 178.785 176.600 -0.015 0.000 1.007 128 E CA 2.653 59.027 56.400 -0.044 0.000 0.845 128 E CB -0.624 29.056 29.700 -0.033 0.000 0.766 128 E HN -0.704 7.603 8.360 -0.088 0.000 0.507 129 I N -1.200 119.370 120.570 0.000 0.000 2.045 129 I HA -0.397 3.822 4.170 0.081 0.000 0.233 129 I C 2.208 178.365 176.117 0.067 0.000 1.048 129 I CA 2.580 63.919 61.300 0.066 0.000 1.313 129 I CB -1.339 36.725 38.000 0.106 0.000 1.043 129 I HN -0.438 7.602 8.210 -0.020 0.158 0.393 130 V N -3.368 116.535 119.914 -0.018 0.000 2.867 130 V HA -0.381 3.705 4.120 -0.057 0.000 0.260 130 V C 1.522 177.589 176.094 -0.046 0.000 1.099 130 V CA 3.517 65.772 62.300 -0.074 0.000 1.122 130 V CB -1.421 30.288 31.823 -0.190 0.000 0.708 130 V HN -0.240 7.919 8.190 -0.052 0.000 0.490 131 E N -3.465 116.714 120.200 -0.035 0.000 2.478 131 E HA -0.038 4.391 4.350 -0.034 -0.100 0.194 131 E C 0.571 177.164 176.600 -0.011 0.000 1.045 131 E CA 1.221 57.603 56.400 -0.030 0.000 0.868 131 E CB 0.280 29.956 29.700 -0.040 0.000 0.885 131 E HN -0.643 7.544 8.360 -0.036 0.151 0.505 132 R N -4.453 116.052 120.500 0.008 0.000 2.549 132 R HA 0.200 4.543 4.340 0.005 0.000 0.361 132 R C -0.045 176.279 176.300 0.040 0.000 0.969 132 R CA 0.681 56.790 56.100 0.015 0.000 1.158 132 R CB 1.258 31.562 30.300 0.007 0.000 1.456 132 R HN -0.047 8.033 8.270 0.019 0.202 0.540 133 Q N -1.235 118.610 119.800 0.075 0.000 2.361 133 Q HA 0.077 4.478 4.340 0.101 0.000 0.182 133 Q C 0.738 176.804 176.000 0.110 0.000 0.650 133 Q CA 1.038 56.927 55.803 0.143 0.000 0.842 133 Q CB 1.720 30.673 28.738 0.359 0.000 1.211 133 Q HN -0.059 8.136 8.270 0.057 0.109 0.502 134 L N -2.000 119.260 121.223 0.062 0.000 2.610 134 L HA -0.054 4.290 4.340 0.007 0.000 0.232 134 L C -0.219 176.635 176.870 -0.026 0.000 1.149 134 L CA 0.738 55.567 54.840 -0.018 0.000 0.872 134 L CB -0.177 41.806 42.059 -0.127 0.000 0.992 134 L HN -0.161 8.105 8.230 0.059 0.000 0.447 135 Q N -8.312 111.480 119.800 -0.013 0.000 2.468 135 Q HA -0.474 3.857 4.340 -0.014 0.000 0.256 135 Q C -0.966 175.014 176.000 -0.033 0.000 0.984 135 Q CA 0.844 56.637 55.803 -0.018 0.000 1.110 135 Q CB -2.123 26.609 28.738 -0.010 0.000 1.527 135 Q HN -0.478 7.796 8.270 0.004 -0.003 0.535 136 M N -0.126 119.441 119.600 -0.054 0.000 2.318 136 M HA 0.107 4.558 4.480 -0.048 0.000 0.347 136 M C -2.057 174.207 176.300 -0.060 0.000 1.175 136 M CA 0.029 55.290 55.300 -0.064 0.000 1.075 136 M CB 1.945 34.484 32.600 -0.101 0.000 1.614 136 M HN -0.476 7.725 8.290 -0.063 0.051 0.456 137 D N 3.463 123.840 120.400 -0.040 0.000 2.375 137 D HA 0.142 4.759 4.640 -0.038 0.000 0.247 137 D C -0.613 175.685 176.300 -0.003 0.000 1.061 137 D CA -1.346 52.637 54.000 -0.028 0.000 0.834 137 D CB 2.602 43.389 40.800 -0.021 0.000 1.247 137 D HN 0.041 8.391 8.370 -0.033 0.000 0.489 138 V N 4.396 124.319 119.914 0.015 0.000 2.872 138 V HA -0.172 4.140 4.120 0.104 -0.129 0.307 138 V C 0.325 176.457 176.094 0.063 0.000 1.072 138 V CA 0.536 62.883 62.300 0.079 0.000 1.148 138 V CB 0.929 32.830 31.823 0.131 0.000 0.954 138 V HN 0.227 8.414 8.190 -0.005 0.000 0.490 139 I N 7.254 127.878 120.570 0.089 0.000 2.439 139 I HA -0.162 4.032 4.170 0.041 0.000 0.251 139 I C -0.611 175.521 176.117 0.026 0.000 1.139 139 I CA 0.823 62.158 61.300 0.059 0.000 1.438 139 I CB 0.520 38.573 38.000 0.088 0.000 1.085 139 I HN 0.813 8.992 8.210 0.128 0.108 0.427 140 R N -2.854 117.675 120.500 0.049 0.000 2.858 140 R HA 0.058 4.410 4.340 0.019 0.000 0.252 140 R C -2.412 173.940 176.300 0.088 0.000 1.063 140 R CA -0.349 55.765 56.100 0.024 0.000 0.955 140 R CB 1.702 31.972 30.300 -0.051 0.000 1.259 140 R HN -0.670 7.659 8.270 0.097 0.000 0.477 141 K N 4.040 124.509 120.400 0.115 0.000 2.234 141 K HA 0.082 4.680 4.320 0.463 0.000 0.282 141 K C -0.669 176.031 176.600 0.167 0.000 1.039 141 K CA 0.176 56.627 56.287 0.274 0.000 0.928 141 K CB 0.664 33.319 32.500 0.257 0.000 1.039 141 K HN 0.232 8.522 8.250 0.067 0.000 0.470 142 I N 4.027 124.681 120.570 0.139 0.000 2.569 142 I HA 0.173 4.396 4.170 0.089 0.000 0.290 142 I C -1.915 174.242 176.117 0.067 0.000 1.088 142 I CA -0.795 60.538 61.300 0.055 0.000 1.047 142 I CB 4.236 42.189 38.000 -0.078 0.000 1.237 142 I HN 0.787 9.097 8.210 0.167 0.000 0.421 143 E N 5.208 125.499 120.200 0.152 0.000 2.256 143 E HA 0.418 4.943 4.350 0.102 -0.114 0.268 143 E C -1.362 175.298 176.600 0.101 0.000 0.877 143 E CA -1.015 55.473 56.400 0.146 0.000 0.757 143 E CB 2.886 32.736 29.700 0.249 0.000 1.183 143 E HN 0.378 8.850 8.360 0.186 0.000 0.418 144 I N -1.113 119.467 120.570 0.018 0.000 3.436 144 I HA 0.501 4.651 4.170 -0.033 0.000 0.296 144 I C -1.368 174.695 176.117 -0.089 0.000 1.143 144 I CA -2.962 58.316 61.300 -0.038 0.000 1.009 144 I CB 2.225 40.194 38.000 -0.052 0.000 1.301 144 I HN -0.280 7.919 8.210 -0.018 0.000 0.503 145 D N -2.121 118.222 120.400 -0.095 0.000 2.469 145 D HA 0.298 4.871 4.640 -0.112 0.000 0.215 145 D C -0.431 175.814 176.300 -0.093 0.000 1.154 145 D CA -0.066 53.877 54.000 -0.095 0.000 0.832 145 D CB 1.335 42.091 40.800 -0.072 0.000 1.008 145 D HN 0.233 8.543 8.370 -0.100 0.000 0.506 146 N N -2.582 116.059 118.700 -0.099 0.000 2.994 146 N HA 0.012 4.703 4.740 -0.081 0.000 0.287 146 N C -0.003 175.449 175.510 -0.096 0.000 0.846 146 N CA 0.496 53.492 53.050 -0.090 0.000 1.256 146 N CB 2.174 40.610 38.487 -0.085 0.000 1.330 146 N HN -0.359 7.900 8.380 -0.104 0.059 1.205 147 G N -2.194 106.546 108.800 -0.100 0.000 2.738 147 G HA2 -0.174 3.718 3.960 -0.112 0.000 0.195 147 G HA3 -0.174 3.710 3.960 -0.126 0.000 0.195 147 G C -0.235 174.608 174.900 -0.094 0.000 1.001 147 G CA 0.198 45.232 45.100 -0.110 0.000 0.759 147 G HN -0.303 7.926 8.290 -0.101 0.000 0.494 148 D N -0.019 120.328 120.400 -0.088 0.000 2.277 148 D HA -0.128 4.470 4.640 -0.069 0.000 0.208 148 D C 1.034 177.288 176.300 -0.077 0.000 0.962 148 D CA 1.038 54.992 54.000 -0.077 0.000 0.865 148 D CB -0.201 40.555 40.800 -0.074 0.000 0.939 148 D HN 0.229 8.545 8.370 -0.091 0.000 0.510 149 E N -2.749 117.384 120.200 -0.111 0.000 2.265 149 E HA -0.215 4.016 4.350 -0.199 0.000 0.196 149 E C -0.313 176.290 176.600 0.005 0.000 0.996 149 E CA 0.837 57.127 56.400 -0.184 0.000 0.832 149 E CB -0.098 29.374 29.700 -0.380 0.000 0.756 149 E HN 0.298 8.554 8.360 -0.117 0.034 0.491 150 L N 0.137 121.401 121.223 0.067 0.000 2.574 150 L HA -0.100 4.431 4.340 0.318 0.000 0.281 150 L C -0.553 176.345 176.870 0.046 0.000 1.212 150 L CA 0.212 55.123 54.840 0.118 0.000 1.082 150 L CB -1.745 40.302 42.059 -0.021 0.000 1.362 150 L HN -0.875 7.305 8.230 -0.008 0.045 0.451 151 T N 2.180 116.814 114.554 0.134 0.000 2.906 151 T HA 0.249 4.615 4.350 0.027 0.000 0.295 151 T C -0.106 174.673 174.700 0.131 0.000 1.075 151 T CA -2.635 59.518 62.100 0.089 0.000 1.005 151 T CB 3.184 72.105 68.868 0.088 0.000 1.136 151 T HN -0.402 8.004 8.240 0.302 0.015 0.498 152 A N 3.733 126.637 122.820 0.140 0.000 2.076 152 A HA -0.151 4.389 4.320 0.367 0.000 0.220 152 A C 1.332 179.081 177.584 0.275 0.000 1.160 152 A CA 2.875 55.057 52.037 0.240 0.000 0.653 152 A CB -0.472 18.638 19.000 0.184 0.000 0.801 152 A HN 0.602 8.811 8.150 0.098 0.000 0.455 153 D N -4.015 116.533 120.400 0.247 0.000 2.333 153 D HA -0.067 4.819 4.640 0.410 0.000 0.208 153 D C 0.315 176.871 176.300 0.427 0.000 0.984 153 D CA 1.827 56.045 54.000 0.362 0.000 0.873 153 D CB 0.451 41.374 40.800 0.205 0.000 0.935 153 D HN -0.670 7.760 8.370 0.183 0.049 0.521 154 F N 0.505 120.500 119.950 0.076 0.000 2.315 154 F HA -0.074 4.390 4.527 -0.106 0.000 0.284 154 F C 0.166 175.860 175.800 -0.177 0.000 1.049 154 F CA 1.188 59.145 58.000 -0.072 0.000 1.323 154 F CB 1.435 40.393 39.000 -0.070 0.000 1.113 154 F HN -0.404 7.897 8.300 0.304 0.182 0.544 155 L N -1.200 119.777 121.223 -0.410 0.000 1.990 155 L HA -0.559 3.257 4.340 -0.872 0.000 0.213 155 L C 1.412 177.844 176.870 -0.729 0.000 1.072 155 L CA 3.808 58.242 54.840 -0.677 0.000 0.755 155 L CB -0.398 41.329 42.059 -0.554 0.000 0.889 155 L HN 0.652 8.826 8.230 -0.093 0.000 0.432 156 Y N -3.295 116.623 120.300 -0.636 0.000 2.298 156 Y HA -0.473 3.680 4.550 -0.662 0.000 0.287 156 Y C 1.422 177.065 175.900 -0.430 0.000 1.164 156 Y CA 2.204 59.999 58.100 -0.509 0.000 1.229 156 Y CB -1.082 37.251 38.460 -0.211 0.000 0.977 156 Y HN -0.571 7.625 8.280 -0.140 0.000 0.538 157 D N 0.069 119.736 120.400 -1.221 0.000 2.085 157 D HA -0.285 3.591 4.640 -1.273 0.000 0.199 157 D C 2.252 178.243 176.300 -0.516 0.000 0.981 157 D CA 3.259 56.656 54.000 -1.005 0.000 0.834 157 D CB -0.040 40.377 40.800 -0.638 0.000 0.992 157 D HN -0.553 7.121 8.370 -0.899 0.156 0.457 158 E N -0.746 119.142 120.200 -0.520 0.000 2.058 158 E HA -0.345 3.855 4.350 -0.249 0.000 0.194 158 E C 2.338 178.784 176.600 -0.258 0.000 0.997 158 E CA 2.822 59.001 56.400 -0.368 0.000 0.801 158 E CB -0.113 29.293 29.700 -0.490 0.000 0.746 158 E HN -0.570 7.373 8.360 -0.695 0.000 0.450 159 V N -2.862 116.867 119.914 -0.308 0.000 2.324 159 V HA -0.388 3.637 4.120 -0.159 0.000 0.250 159 V C 1.858 177.909 176.094 -0.072 0.000 1.060 159 V CA 3.146 65.328 62.300 -0.197 0.000 1.042 159 V CB -0.551 31.101 31.823 -0.285 0.000 0.650 159 V HN -0.006 7.917 8.190 -0.445 0.000 0.450 160 H N -3.004 115.924 119.070 -0.237 0.000 2.428 160 H HA -0.149 4.341 4.556 -0.110 0.000 0.296 160 H C 0.932 176.189 175.328 -0.119 0.000 1.062 160 H CA 1.772 57.730 56.048 -0.149 0.000 1.350 160 H CB 0.814 30.494 29.762 -0.137 0.000 1.403 160 H HN -0.669 7.475 8.280 -0.064 0.098 0.533 161 S N -2.397 113.289 115.700 -0.024 0.000 3.380 161 S HA -0.358 4.079 4.470 -0.055 0.000 0.300 161 S C 0.183 174.772 174.600 -0.018 0.000 1.255 161 S CA 1.001 59.178 58.200 -0.038 0.000 0.963 161 S CB -1.598 61.578 63.200 -0.038 0.000 1.106 161 S HN -0.351 7.784 8.310 -0.070 0.133 0.629 162 G N 3.642 112.444 108.800 0.004 0.000 2.785 162 G HA2 -0.059 3.913 3.960 0.021 0.000 0.256 162 G HA3 -0.059 3.923 3.960 0.037 0.000 0.256 162 G C -1.585 173.315 174.900 0.000 0.000 1.248 162 G CA -0.740 44.370 45.100 0.017 0.000 0.914 162 G HN -0.509 7.734 8.290 0.022 0.060 0.580 163 P HA 0.014 4.437 4.420 0.004 0.000 0.272 163 P C -1.435 175.867 177.300 0.004 0.000 1.240 163 P CA -0.220 62.885 63.100 0.007 0.000 0.791 163 P CB 0.501 32.209 31.700 0.013 0.000 0.978 164 S N -0.878 114.825 115.700 0.005 0.000 2.611 164 S HA 0.228 4.702 4.470 0.006 0.000 0.268 164 S C 0.058 174.662 174.600 0.006 0.000 1.156 164 S CA -0.138 58.065 58.200 0.005 0.000 0.817 164 S CB 2.225 65.427 63.200 0.004 0.000 1.122 164 S HN 0.301 8.614 8.310 0.005 0.000 0.466 165 S N 0.743 116.446 115.700 0.005 0.000 2.432 165 S HA 0.456 4.929 4.470 0.005 0.000 0.203 165 S C 0.267 174.869 174.600 0.003 0.000 0.987 165 S CA 0.484 58.687 58.200 0.004 0.000 0.908 165 S CB 0.327 63.529 63.200 0.004 0.000 0.883 165 S HN 0.525 8.838 8.310 0.005 0.000 0.577 166 G N 0.000 108.800 108.800 0.001 0.000 5.446 166 G HA2 0.000 nan 3.960 nan 0.000 0.244 166 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 166 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 166 G HN 0.000 8.290 8.290 -0.000 0.000 0.925