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 3hcj_1_A DATA FIRST_RESID 2 DATA SEQUENCE SQFDLTPPSP AQRDALIAGL SDEEQRVLLH HGTEAPFCGV FLDNKLDGVY DATA SEQUENCE TCRLCGLPLF RSNAKFDSGT GWPSFFAPYD PAHVREIRDT SYGMIRTEIV DATA SEQUENCE CARCDSHLGH VFPDGPPPTG ERHCLNSVSL AFTEDGQPLP NPLQRAGAET DATA SEQUENCE QPA 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 2 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 2 S C 0.000 174.709 174.600 0.181 0.000 1.055 2 S CA 0.000 58.341 58.200 0.235 0.000 1.107 2 S CB 0.000 63.457 63.200 0.428 0.000 0.593 3 Q N 2.274 122.162 119.800 0.146 0.000 2.444 3 Q HA 0.173 4.513 4.340 0.001 0.000 0.206 3 Q C -0.588 175.258 176.000 -0.257 0.000 0.948 3 Q CA 0.629 56.377 55.803 -0.092 0.000 0.946 3 Q CB -0.008 28.596 28.738 -0.224 0.000 1.027 3 Q HN 0.628 8.898 8.270 -0.000 0.000 0.513 4 F N 0.802 120.816 119.950 0.107 0.000 2.399 4 F HA 0.163 4.689 4.527 -0.000 0.000 0.334 4 F C 0.669 176.463 175.800 -0.011 0.000 1.097 4 F CA -1.275 56.743 58.000 0.031 0.000 1.076 4 F CB 0.871 39.855 39.000 -0.027 0.000 1.162 4 F HN -0.202 8.098 8.300 -0.000 0.000 0.495 5 D N 3.212 123.679 120.400 0.111 0.000 2.336 5 D HA 0.163 4.803 4.640 0.001 0.000 0.249 5 D C 0.446 176.765 176.300 0.032 0.000 1.213 5 D CA 0.143 54.174 54.000 0.051 0.000 0.870 5 D CB 0.717 41.529 40.800 0.021 0.000 1.076 5 D HN 0.511 8.881 8.370 -0.000 0.000 0.483 6 L N 2.686 123.919 121.223 0.017 0.000 2.591 6 L HA 0.075 4.415 4.340 0.001 0.000 0.228 6 L C 0.914 177.778 176.870 -0.010 0.000 1.133 6 L CA 0.049 54.879 54.840 -0.017 0.000 0.880 6 L CB -0.325 41.729 42.059 -0.009 0.000 1.033 6 L HN 0.281 8.511 8.230 -0.000 0.000 0.450 7 T N 2.160 116.714 114.554 0.000 0.000 2.866 7 T HA 0.039 4.389 4.350 0.001 0.000 0.293 7 T C -2.115 172.582 174.700 -0.005 0.000 1.005 7 T CA -0.613 61.487 62.100 -0.000 0.000 1.162 7 T CB 0.237 69.106 68.868 0.002 0.000 0.968 7 T HN -0.018 8.222 8.240 -0.000 0.000 0.530 8 P HA 0.187 4.607 4.420 -0.000 0.000 0.270 8 P C -2.330 174.968 177.300 -0.003 0.000 1.223 8 P CA -1.304 61.793 63.100 -0.005 0.000 0.785 8 P CB -0.370 31.329 31.700 -0.001 0.000 0.923 9 P HA -0.014 4.406 4.420 -0.000 0.000 0.266 9 P C 0.030 177.331 177.300 0.001 0.000 1.193 9 P CA 0.222 63.322 63.100 -0.001 0.000 0.770 9 P CB 0.081 31.782 31.700 0.001 0.000 0.836 10 S N 3.146 118.847 115.700 0.001 0.000 2.589 10 S HA 0.150 4.620 4.470 0.001 0.000 0.265 10 S C -1.565 173.037 174.600 0.003 0.000 1.342 10 S CA -0.697 57.504 58.200 0.002 0.000 1.005 10 S CB -0.258 62.943 63.200 0.002 0.000 0.909 10 S HN 0.253 8.563 8.310 -0.000 0.000 0.555 11 P HA -0.139 4.281 4.420 -0.000 0.000 0.216 11 P C 1.601 178.904 177.300 0.005 0.000 1.154 11 P CA 2.184 65.286 63.100 0.004 0.000 0.865 11 P CB -0.288 31.414 31.700 0.004 0.000 0.789 12 A N -0.659 122.163 122.820 0.004 0.000 1.898 12 A HA -0.255 4.065 4.320 0.001 0.000 0.216 12 A C 2.267 179.853 177.584 0.004 0.000 1.181 12 A CA 1.615 53.655 52.037 0.004 0.000 0.620 12 A CB -1.269 17.733 19.000 0.003 0.000 0.819 12 A HN 0.199 8.349 8.150 -0.000 0.000 0.442 13 Q N -1.028 118.774 119.800 0.004 0.000 2.050 13 Q HA -0.181 4.159 4.340 0.001 0.000 0.202 13 Q C 2.403 178.407 176.000 0.005 0.000 0.980 13 Q CA 1.590 57.395 55.803 0.004 0.000 0.840 13 Q CB -0.214 28.525 28.738 0.002 0.000 0.898 13 Q HN 0.693 8.963 8.270 -0.000 0.000 0.424 14 R N 0.768 121.271 120.500 0.006 0.000 2.083 14 R HA -0.197 4.143 4.340 0.001 0.000 0.237 14 R C 1.429 177.734 176.300 0.009 0.000 1.137 14 R CA 1.985 58.089 56.100 0.008 0.000 0.951 14 R CB -0.069 30.235 30.300 0.008 0.000 0.851 14 R HN 0.222 8.492 8.270 -0.000 0.000 0.434 15 D N 0.232 120.637 120.400 0.008 0.000 2.104 15 D HA -0.166 4.475 4.640 0.001 0.000 0.194 15 D C 1.755 178.061 176.300 0.009 0.000 0.994 15 D CA 1.704 55.709 54.000 0.009 0.000 0.830 15 D CB -0.377 40.428 40.800 0.008 0.000 0.959 15 D HN 0.429 8.799 8.370 -0.000 0.000 0.452 16 A N 0.475 123.300 122.820 0.008 0.000 1.877 16 A HA -0.123 4.198 4.320 0.001 0.000 0.216 16 A C 2.408 179.998 177.584 0.010 0.000 1.186 16 A CA 1.026 53.068 52.037 0.008 0.000 0.620 16 A CB -0.804 18.200 19.000 0.007 0.000 0.822 16 A HN 0.216 8.366 8.150 -0.000 0.000 0.443 17 L N -0.660 120.569 121.223 0.010 0.000 2.056 17 L HA -0.143 4.198 4.340 0.001 0.000 0.207 17 L C 2.453 179.333 176.870 0.016 0.000 1.078 17 L CA 1.113 55.961 54.840 0.013 0.000 0.749 17 L CB -0.490 41.576 42.059 0.011 0.000 0.901 17 L HN 0.357 8.587 8.230 -0.000 0.000 0.433 18 I N 0.010 120.590 120.570 0.016 0.000 2.286 18 I HA -0.274 3.897 4.170 0.001 0.000 0.248 18 I C 2.777 178.905 176.117 0.019 0.000 1.115 18 I CA 1.068 62.379 61.300 0.019 0.000 1.392 18 I CB -0.446 37.563 38.000 0.016 0.000 1.065 18 I HN 0.203 8.413 8.210 -0.000 0.000 0.418 19 A N 0.765 123.595 122.820 0.016 0.000 2.024 19 A HA -0.158 4.162 4.320 0.001 0.000 0.220 19 A C 2.306 179.899 177.584 0.016 0.000 1.164 19 A CA 1.907 53.953 52.037 0.016 0.000 0.643 19 A CB -1.213 17.795 19.000 0.013 0.000 0.806 19 A HN 0.495 8.645 8.150 -0.000 0.000 0.451 20 G N -1.164 107.647 108.800 0.017 0.000 2.813 20 G HA2 0.319 4.280 3.960 0.001 0.000 0.209 20 G HA3 0.319 4.280 3.960 0.001 0.000 0.209 20 G C 0.522 175.436 174.900 0.022 0.000 1.150 20 G CA -0.210 44.901 45.100 0.018 0.000 0.785 20 G HN 0.401 8.691 8.290 -0.000 0.000 0.535 21 L N 1.990 123.228 121.223 0.025 0.000 2.350 21 L HA 0.317 4.658 4.340 0.001 0.000 0.275 21 L C 1.127 178.013 176.870 0.026 0.000 1.099 21 L CA -0.709 54.148 54.840 0.029 0.000 0.808 21 L CB 1.444 43.523 42.059 0.034 0.000 1.149 21 L HN 0.173 8.403 8.230 -0.000 0.000 0.442 22 S N 0.332 116.048 115.700 0.026 0.000 2.596 22 S HA 0.018 4.488 4.470 0.001 0.000 0.260 22 S C 0.663 175.275 174.600 0.021 0.000 1.336 22 S CA -0.620 57.592 58.200 0.020 0.000 0.993 22 S CB 0.858 64.068 63.200 0.017 0.000 0.923 22 S HN 0.607 8.917 8.310 -0.000 0.000 0.567 23 D N 0.769 121.178 120.400 0.015 0.000 2.123 23 D HA -0.122 4.519 4.640 0.001 0.000 0.196 23 D C 1.787 178.093 176.300 0.011 0.000 0.992 23 D CA 1.801 55.809 54.000 0.014 0.000 0.833 23 D CB -0.448 40.355 40.800 0.005 0.000 0.954 23 D HN 0.841 9.211 8.370 -0.000 0.000 0.455 24 E N 1.205 121.406 120.200 0.002 0.000 2.077 24 E HA -0.171 4.180 4.350 0.001 0.000 0.193 24 E C 1.799 178.404 176.600 0.009 0.000 0.989 24 E CA 1.202 57.597 56.400 -0.008 0.000 0.800 24 E CB -0.034 29.653 29.700 -0.022 0.000 0.746 24 E HN 0.294 8.654 8.360 -0.000 0.000 0.452 25 E N -0.090 120.124 120.200 0.022 0.000 2.077 25 E HA -0.211 4.140 4.350 0.001 0.000 0.193 25 E C 2.263 178.896 176.600 0.055 0.000 0.989 25 E CA 1.221 57.646 56.400 0.041 0.000 0.800 25 E CB -0.082 29.644 29.700 0.043 0.000 0.746 25 E HN 0.404 8.764 8.360 -0.000 0.000 0.452 26 Q N 0.247 120.081 119.800 0.056 0.000 2.084 26 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 26 Q C 2.279 178.368 176.000 0.147 0.000 0.978 26 Q CA 1.026 56.879 55.803 0.082 0.000 0.844 26 Q CB -0.154 28.630 28.738 0.076 0.000 0.898 26 Q HN 0.146 8.416 8.270 -0.000 0.000 0.426 27 R N 0.401 120.958 120.500 0.095 0.000 2.091 27 R HA -0.149 4.191 4.340 0.001 0.000 0.238 27 R C 1.925 178.271 176.300 0.077 0.000 1.136 27 R CA 1.426 57.558 56.100 0.053 0.000 0.959 27 R CB -0.034 30.241 30.300 -0.041 0.000 0.856 27 R HN 0.101 8.371 8.270 -0.000 0.000 0.437 28 V N 0.905 120.859 119.914 0.067 0.000 2.331 28 V HA -0.149 3.971 4.120 0.001 0.000 0.242 28 V C 2.330 178.492 176.094 0.113 0.000 1.034 28 V CA 1.373 63.726 62.300 0.089 0.000 1.027 28 V CB -0.318 31.566 31.823 0.101 0.000 0.667 28 V HN 0.274 8.464 8.190 -0.000 0.000 0.457 29 L N -0.577 120.703 121.223 0.095 0.000 2.109 29 L HA -0.044 4.297 4.340 0.001 0.000 0.207 29 L C 2.022 178.879 176.870 -0.022 0.000 1.086 29 L CA 1.332 56.218 54.840 0.078 0.000 0.760 29 L CB -0.231 41.870 42.059 0.071 0.000 0.910 29 L HN 0.280 8.510 8.230 -0.000 0.000 0.437 30 L N -1.935 119.250 121.223 -0.065 0.000 2.640 30 L HA 0.152 4.493 4.340 0.001 0.000 0.230 30 L C 0.318 176.885 176.870 -0.504 0.000 1.123 30 L CA -0.185 54.536 54.840 -0.199 0.000 0.900 30 L CB -0.152 41.808 42.059 -0.165 0.000 1.146 30 L HN 0.241 8.471 8.230 -0.000 0.000 0.484 31 H N -0.326 118.545 119.070 -0.333 0.000 2.621 31 H HA 0.529 5.086 4.556 0.001 0.000 0.360 31 H C -0.734 174.211 175.328 -0.637 0.000 1.163 31 H CA -0.479 55.373 56.048 -0.326 0.000 1.194 31 H CB 1.904 31.573 29.762 -0.155 0.000 1.649 31 H HN 0.006 8.286 8.280 -0.000 0.000 0.532 32 H N -0.116 119.000 119.070 0.076 0.000 2.877 32 H HA 0.204 4.760 4.556 0.001 0.000 0.347 32 H C 0.824 176.194 175.328 0.070 0.000 1.042 32 H CA 0.030 56.094 56.048 0.026 0.000 1.276 32 H CB 2.098 31.898 29.762 0.064 0.000 1.681 32 H HN 1.053 9.333 8.280 -0.000 0.000 0.521 33 G N 2.380 111.270 108.800 0.150 0.000 2.143 33 G HA2 -0.367 3.594 3.960 0.001 0.000 0.249 33 G HA3 -0.367 3.594 3.960 0.001 0.000 0.249 33 G C 0.960 175.944 174.900 0.139 0.000 0.981 33 G CA 1.004 46.224 45.100 0.199 0.000 0.665 33 G HN 0.732 9.022 8.290 -0.000 0.000 0.528 34 T N -3.383 111.213 114.554 0.069 0.000 2.999 34 T HA 0.407 4.758 4.350 0.001 0.000 0.247 34 T C 0.602 175.305 174.700 0.005 0.000 1.012 34 T CA 0.775 62.896 62.100 0.035 0.000 1.048 34 T CB 0.744 69.615 68.868 0.003 0.000 1.020 34 T HN 0.232 8.472 8.240 -0.000 0.000 0.478 35 E N 1.684 121.876 120.200 -0.014 0.000 2.250 35 E HA 0.698 5.048 4.350 0.001 0.000 0.269 35 E C -0.346 176.276 176.600 0.036 0.000 1.018 35 E CA -0.744 55.651 56.400 -0.008 0.000 0.873 35 E CB 1.493 31.174 29.700 -0.032 0.000 1.134 35 E HN 0.472 8.832 8.360 -0.000 0.000 0.403 36 A N 3.206 126.053 122.820 0.045 0.000 2.462 36 A HA 0.338 4.659 4.320 0.001 0.000 0.243 36 A C -1.949 175.717 177.584 0.137 0.000 1.076 36 A CA -0.922 51.154 52.037 0.064 0.000 0.773 36 A CB -0.548 18.482 19.000 0.051 0.000 1.010 36 A HN 0.315 8.465 8.150 -0.000 0.000 0.493 37 P HA 0.325 4.745 4.420 -0.000 0.000 0.272 37 P C -0.973 176.495 177.300 0.279 0.000 1.223 37 P CA 0.196 63.453 63.100 0.263 0.000 0.784 37 P CB 0.460 32.250 31.700 0.150 0.000 0.923 38 F N 2.084 122.134 119.950 0.166 0.000 2.617 38 F HA 0.352 4.880 4.527 0.000 0.000 0.325 38 F C -1.189 174.648 175.800 0.061 0.000 1.179 38 F CA -0.846 57.194 58.000 0.066 0.000 0.965 38 F CB 0.951 39.980 39.000 0.048 0.000 1.232 38 F HN 0.318 8.618 8.300 -0.000 0.000 0.461 39 C N 6.590 125.527 119.300 -0.605 0.000 2.116 39 C HA 0.654 5.115 4.460 0.001 0.000 0.367 39 C C 1.087 175.635 174.990 -0.735 0.000 1.039 39 C CA -0.184 58.562 59.018 -0.454 0.000 1.465 39 C CB -1.811 25.744 27.740 -0.308 0.000 1.783 39 C HN 1.045 9.275 8.230 -0.000 0.000 0.470 40 G N 2.960 111.367 108.800 -0.656 0.000 2.491 40 G HA2 0.327 4.288 3.960 0.001 0.000 0.238 40 G HA3 0.327 4.288 3.960 0.001 0.000 0.238 40 G C 0.862 175.512 174.900 -0.417 0.000 1.277 40 G CA 0.358 45.039 45.100 -0.698 0.000 0.851 40 G HN 1.178 9.468 8.290 -0.000 0.000 0.573 41 V N -0.769 118.897 119.914 -0.413 0.000 3.621 41 V HA 0.354 4.475 4.120 0.001 0.000 0.263 41 V C 0.868 176.973 176.094 0.017 0.000 1.272 41 V CA -0.043 62.165 62.300 -0.154 0.000 1.080 41 V CB -1.267 30.474 31.823 -0.137 0.000 0.816 41 V HN 0.796 8.986 8.190 -0.000 0.000 0.451 42 F N 0.284 120.190 119.950 -0.074 0.000 2.807 42 F HA -0.177 4.350 4.527 -0.000 0.000 0.297 42 F C 0.665 176.524 175.800 0.098 0.000 1.024 42 F CA 0.670 58.684 58.000 0.023 0.000 1.008 42 F CB -1.855 37.121 39.000 -0.040 0.000 1.142 42 F HN 0.153 8.453 8.300 -0.000 0.000 0.829 43 L N -0.285 121.022 121.223 0.140 0.000 2.667 43 L HA 0.177 4.518 4.340 0.001 0.000 0.232 43 L C 0.980 177.909 176.870 0.099 0.000 1.138 43 L CA 0.178 55.093 54.840 0.126 0.000 0.921 43 L CB 0.033 42.132 42.059 0.068 0.000 1.180 43 L HN 0.140 8.370 8.230 -0.000 0.000 0.487 44 D N -0.245 120.217 120.400 0.103 0.000 2.440 44 D HA 0.179 4.819 4.640 0.001 0.000 0.216 44 D C 0.009 176.307 176.300 -0.003 0.000 1.150 44 D CA 0.228 54.259 54.000 0.053 0.000 0.832 44 D CB 0.472 41.304 40.800 0.054 0.000 0.992 44 D HN 0.115 8.485 8.370 -0.000 0.000 0.502 45 N N 0.028 118.695 118.700 -0.054 0.000 2.571 45 N HA 0.238 4.979 4.740 0.001 0.000 0.273 45 N C -0.261 175.098 175.510 -0.251 0.000 1.340 45 N CA -0.577 52.286 53.050 -0.313 0.000 0.789 45 N CB 1.821 39.776 38.487 -0.888 0.000 1.514 45 N HN -0.196 8.184 8.380 -0.000 0.000 0.499 46 K N 0.917 121.152 120.400 -0.275 0.000 2.469 46 K HA 0.100 4.421 4.320 0.001 0.000 0.274 46 K C 1.246 177.813 176.600 -0.055 0.000 0.983 46 K CA 0.052 56.294 56.287 -0.074 0.000 0.974 46 K CB 0.750 33.301 32.500 0.085 0.000 0.913 46 K HN 0.390 8.640 8.250 -0.000 0.000 0.493 47 L N 1.165 122.360 121.223 -0.047 0.000 2.201 47 L HA -0.117 4.223 4.340 0.001 0.000 0.212 47 L C 0.129 176.983 176.870 -0.026 0.000 1.105 47 L CA 0.987 55.779 54.840 -0.081 0.000 0.775 47 L CB -0.119 41.735 42.059 -0.342 0.000 0.913 47 L HN 0.544 8.774 8.230 -0.000 0.000 0.440 48 D N 0.629 121.036 120.400 0.012 0.000 2.473 48 D HA 0.545 5.185 4.640 0.001 0.000 0.226 48 D C 0.286 176.619 176.300 0.055 0.000 1.089 48 D CA 0.261 54.242 54.000 -0.031 0.000 0.883 48 D CB 1.377 42.117 40.800 -0.100 0.000 1.029 48 D HN 0.201 8.571 8.370 -0.000 0.000 0.517 49 G N -0.512 108.310 108.800 0.037 0.000 2.428 49 G HA2 0.461 4.422 3.960 0.001 0.000 0.305 49 G HA3 0.461 4.422 3.960 0.001 0.000 0.305 49 G C -1.732 173.009 174.900 -0.266 0.000 1.260 49 G CA -0.450 44.483 45.100 -0.278 0.000 0.853 49 G HN 0.191 8.481 8.290 -0.000 0.000 0.480 50 V N 0.292 119.857 119.914 -0.581 0.000 2.638 50 V HA 0.482 4.603 4.120 0.001 0.000 0.306 50 V C -1.413 174.436 176.094 -0.407 0.000 1.052 50 V CA -0.711 61.398 62.300 -0.318 0.000 0.885 50 V CB 1.599 33.261 31.823 -0.268 0.000 0.999 50 V HN 0.614 8.804 8.190 -0.000 0.000 0.424 51 Y N 2.814 123.085 120.300 -0.049 0.000 2.336 51 Y HA 0.505 5.057 4.550 0.004 0.000 0.335 51 Y C 1.095 176.973 175.900 -0.037 0.000 1.046 51 Y CA -0.216 57.934 58.100 0.083 0.000 1.198 51 Y CB 1.496 40.084 38.460 0.212 0.000 1.182 51 Y HN 0.729 9.009 8.280 -0.000 0.000 0.502 52 T N -0.481 114.117 114.554 0.072 0.000 2.918 52 T HA 0.268 4.618 4.350 0.001 0.000 0.286 52 T C -0.254 174.471 174.700 0.042 0.000 1.026 52 T CA -1.051 61.019 62.100 -0.051 0.000 1.031 52 T CB 1.163 69.961 68.868 -0.116 0.000 1.046 52 T HN 0.792 9.032 8.240 -0.000 0.000 0.479 53 C N 3.182 122.468 119.300 -0.023 0.000 2.592 53 C HA 0.267 4.728 4.460 0.001 0.000 0.408 53 C C 2.195 177.211 174.990 0.042 0.000 1.436 53 C CA -0.127 58.904 59.018 0.022 0.000 1.595 53 C CB -0.808 26.916 27.740 -0.028 0.000 2.487 53 C HN 1.115 9.345 8.230 -0.000 0.000 0.610 54 R N 3.693 124.245 120.500 0.087 0.000 2.159 54 R HA -0.090 4.250 4.340 0.001 0.000 0.237 54 R C 1.567 177.897 176.300 0.050 0.000 1.131 54 R CA 2.032 58.181 56.100 0.082 0.000 0.982 54 R CB -0.513 29.852 30.300 0.107 0.000 0.868 54 R HN 0.850 9.120 8.270 -0.000 0.000 0.453 55 L N -0.564 120.684 121.223 0.042 0.000 2.034 55 L HA -0.020 4.320 4.340 0.001 0.000 0.203 55 L C 2.077 178.953 176.870 0.011 0.000 1.074 55 L CA 1.924 56.781 54.840 0.028 0.000 0.748 55 L CB -0.320 41.758 42.059 0.032 0.000 0.905 55 L HN 0.480 8.710 8.230 -0.000 0.000 0.439 56 C N -2.189 117.109 119.300 -0.004 0.000 3.228 56 C HA 0.672 5.133 4.460 0.001 0.000 0.290 56 C C 1.728 176.694 174.990 -0.040 0.000 1.301 56 C CA -0.069 58.937 59.018 -0.020 0.000 1.703 56 C CB -0.347 27.376 27.740 -0.028 0.000 2.141 56 C HN 0.812 9.042 8.230 -0.000 0.000 0.656 57 G N 0.968 109.739 108.800 -0.049 0.000 2.176 57 G HA2 -0.230 3.730 3.960 0.001 0.000 0.253 57 G HA3 -0.230 3.730 3.960 0.001 0.000 0.253 57 G C -0.183 174.627 174.900 -0.149 0.000 0.979 57 G CA 0.273 45.328 45.100 -0.075 0.000 0.641 57 G HN 0.781 9.071 8.290 -0.000 0.000 0.530 58 L N 3.316 124.430 121.223 -0.180 0.000 2.499 58 L HA 0.436 4.777 4.340 0.001 0.000 0.273 58 L C -1.431 175.202 176.870 -0.395 0.000 1.195 58 L CA -1.337 53.308 54.840 -0.326 0.000 0.882 58 L CB 0.158 42.018 42.059 -0.333 0.000 1.133 58 L HN 0.044 8.274 8.230 -0.000 0.000 0.483 59 P HA 0.073 4.493 4.420 -0.000 0.000 0.276 59 P C -0.039 176.943 177.300 -0.530 0.000 1.243 59 P CA 0.114 62.759 63.100 -0.758 0.000 0.768 59 P CB 1.046 31.846 31.700 -1.501 0.000 0.856 60 L N 2.086 123.049 121.223 -0.432 0.000 2.586 60 L HA 0.316 4.657 4.340 0.001 0.000 0.204 60 L C 0.230 176.651 176.870 -0.748 0.000 1.053 60 L CA 0.613 55.087 54.840 -0.609 0.000 0.856 60 L CB 0.099 41.689 42.059 -0.782 0.000 1.192 60 L HN 0.184 8.414 8.230 -0.000 0.000 0.484 61 F N -0.282 119.710 119.950 0.069 0.000 2.561 61 F HA 0.509 5.036 4.527 -0.000 0.000 0.313 61 F C 0.003 175.780 175.800 -0.038 0.000 1.126 61 F CA -0.746 57.257 58.000 0.005 0.000 0.918 61 F CB 1.513 40.493 39.000 -0.032 0.000 1.199 61 F HN -0.216 8.084 8.300 -0.000 0.000 0.444 62 R N 1.168 121.761 120.500 0.156 0.000 2.407 62 R HA 0.698 5.038 4.340 0.001 0.000 0.303 62 R C -0.659 175.651 176.300 0.017 0.000 0.981 62 R CA -0.321 55.873 56.100 0.157 0.000 0.905 62 R CB 1.556 32.054 30.300 0.331 0.000 1.099 62 R HN 0.715 8.985 8.270 -0.000 0.000 0.459 63 S N 2.805 118.479 115.700 -0.043 0.000 2.503 63 S HA 0.491 4.961 4.470 0.001 0.000 0.301 63 S C -1.296 173.168 174.600 -0.227 0.000 1.087 63 S CA -0.718 57.460 58.200 -0.036 0.000 1.042 63 S CB 0.999 64.269 63.200 0.118 0.000 1.043 63 S HN 0.741 9.051 8.310 -0.000 0.000 0.489 64 N N 2.013 120.482 118.700 -0.385 0.000 2.516 64 N HA 0.287 5.028 4.740 0.001 0.000 0.268 64 N C 0.431 175.712 175.510 -0.382 0.000 1.096 64 N CA 0.025 52.689 53.050 -0.644 0.000 0.954 64 N CB 1.791 39.374 38.487 -1.507 0.000 1.676 64 N HN 0.630 9.010 8.380 -0.000 0.000 0.490 65 A N 2.933 125.503 122.820 -0.417 0.000 2.032 65 A HA -0.135 4.185 4.320 0.001 0.000 0.221 65 A C 1.446 178.992 177.584 -0.064 0.000 1.165 65 A CA 1.421 53.163 52.037 -0.492 0.000 0.645 65 A CB -0.120 18.645 19.000 -0.392 0.000 0.807 65 A HN 0.705 8.855 8.150 -0.000 0.000 0.453 66 K N -1.368 119.022 120.400 -0.016 0.000 2.374 66 K HA 0.172 4.493 4.320 0.001 0.000 0.196 66 K C -0.705 176.130 176.600 0.392 0.000 1.023 66 K CA -0.348 56.032 56.287 0.157 0.000 1.103 66 K CB 0.185 32.748 32.500 0.104 0.000 0.848 66 K HN 0.352 8.602 8.250 -0.000 0.000 0.528 67 F N 1.613 121.665 119.950 0.171 0.000 2.429 67 F HA 0.096 4.625 4.527 0.003 0.000 0.348 67 F C 0.593 176.468 175.800 0.126 0.000 1.109 67 F CA -1.162 56.910 58.000 0.119 0.000 1.232 67 F CB 0.654 39.712 39.000 0.096 0.000 1.157 67 F HN -0.060 8.240 8.300 -0.000 0.000 0.564 68 D N 0.397 120.911 120.400 0.190 0.000 2.714 68 D HA 0.190 4.830 4.640 0.001 0.000 0.264 68 D C 0.109 176.421 176.300 0.019 0.000 1.231 68 D CA 0.011 54.067 54.000 0.093 0.000 0.802 68 D CB 0.422 41.275 40.800 0.088 0.000 1.319 68 D HN 0.281 8.651 8.370 -0.000 0.000 0.528 69 S N 0.272 115.966 115.700 -0.010 0.000 2.562 69 S HA 0.472 4.943 4.470 0.001 0.000 0.221 69 S C 1.077 175.751 174.600 0.123 0.000 0.975 69 S CA 0.433 58.602 58.200 -0.051 0.000 0.918 69 S CB 0.026 63.025 63.200 -0.335 0.000 0.772 69 S HN 0.823 9.133 8.310 -0.000 0.000 0.531 70 G N 1.101 109.967 108.800 0.110 0.000 2.631 70 G HA2 -0.212 3.749 3.960 0.001 0.000 0.504 70 G HA3 -0.212 3.749 3.960 0.001 0.000 0.504 70 G C 0.422 175.405 174.900 0.139 0.000 1.306 70 G CA -0.200 44.970 45.100 0.117 0.000 0.897 70 G HN 0.419 8.709 8.290 -0.000 0.000 0.520 71 T N -2.091 112.513 114.554 0.084 0.000 3.148 71 T HA 0.349 4.700 4.350 0.001 0.000 0.253 71 T C 2.101 176.824 174.700 0.039 0.000 1.134 71 T CA 1.464 63.590 62.100 0.042 0.000 1.051 71 T CB 0.307 69.178 68.868 0.005 0.000 0.959 71 T HN 1.819 10.059 8.240 -0.000 0.000 0.525 72 G N -0.169 108.680 108.800 0.082 0.000 2.920 72 G HA2 0.315 4.276 3.960 0.001 0.000 0.208 72 G HA3 0.315 4.276 3.960 0.001 0.000 0.208 72 G C -0.267 174.560 174.900 -0.121 0.000 1.159 72 G CA -0.612 44.480 45.100 -0.014 0.000 0.784 72 G HN 0.529 8.819 8.290 -0.000 0.000 0.535 73 W N -0.706 120.598 121.300 0.006 0.000 2.799 73 W HA 0.515 5.175 4.660 0.001 0.000 0.349 73 W C -2.199 174.217 176.519 -0.171 0.000 1.100 73 W CA -2.448 54.851 57.345 -0.078 0.000 1.174 73 W CB 0.999 30.429 29.460 -0.050 0.000 1.427 73 W HN -0.206 7.974 8.180 -0.000 0.000 0.547 74 P HA 0.037 4.457 4.420 -0.000 0.000 0.268 74 P C -0.338 176.926 177.300 -0.060 0.000 1.208 74 P CA 0.048 63.012 63.100 -0.227 0.000 0.777 74 P CB 0.442 31.685 31.700 -0.761 0.000 0.875 75 S N 1.830 117.478 115.700 -0.086 0.000 2.563 75 S HA 0.026 4.496 4.470 0.001 0.000 0.294 75 S C 0.226 174.802 174.600 -0.040 0.000 1.279 75 S CA 0.392 58.426 58.200 -0.277 0.000 1.069 75 S CB -0.998 61.915 63.200 -0.477 0.000 0.828 75 S HN 0.453 8.763 8.310 -0.000 0.000 0.497 76 F N -1.185 118.924 119.950 0.265 0.000 2.656 76 F HA -0.198 4.331 4.527 0.003 0.000 0.381 76 F C 0.191 176.223 175.800 0.387 0.000 0.603 76 F CA 0.061 58.232 58.000 0.284 0.000 1.335 76 F CB -2.489 36.627 39.000 0.194 0.000 1.836 76 F HN 0.439 8.739 8.300 -0.000 0.000 0.290 77 F N 0.577 120.639 119.950 0.186 0.000 2.371 77 F HA 0.694 5.222 4.527 0.001 0.000 0.329 77 F C 0.590 176.256 175.800 -0.223 0.000 1.107 77 F CA -0.612 57.423 58.000 0.059 0.000 1.137 77 F CB 1.179 40.169 39.000 -0.018 0.000 1.214 77 F HN 0.062 8.362 8.300 -0.000 0.000 0.536 78 A N 2.893 125.585 122.820 -0.214 0.000 2.606 78 A HA 0.732 5.053 4.320 0.001 0.000 0.293 78 A C -2.976 174.338 177.584 -0.450 0.000 1.082 78 A CA -1.789 49.850 52.037 -0.663 0.000 0.685 78 A CB 1.333 19.962 19.000 -0.618 0.000 1.284 78 A HN 0.401 8.551 8.150 -0.000 0.000 0.408 79 P HA 0.146 4.566 4.420 -0.000 0.000 0.268 79 P C -0.026 177.224 177.300 -0.083 0.000 1.204 79 P CA 0.303 63.358 63.100 -0.076 0.000 0.768 79 P CB 0.250 31.927 31.700 -0.039 0.000 0.842 80 Y N 2.201 122.403 120.300 -0.163 0.000 2.184 80 Y HA -0.036 4.514 4.550 0.001 0.000 0.290 80 Y C 0.507 176.244 175.900 -0.273 0.000 1.129 80 Y CA 1.586 59.569 58.100 -0.196 0.000 1.144 80 Y CB 0.528 38.851 38.460 -0.228 0.000 0.995 80 Y HN 0.285 8.565 8.280 -0.000 0.000 0.513 81 D N -1.590 118.663 120.400 -0.245 0.000 2.871 81 D HA 0.129 4.769 4.640 0.001 0.000 0.209 81 D C -2.376 173.794 176.300 -0.217 0.000 1.292 81 D CA -1.467 52.307 54.000 -0.377 0.000 0.869 81 D CB 1.934 42.268 40.800 -0.776 0.000 1.663 81 D HN -0.068 8.302 8.370 -0.000 0.000 0.557 82 P HA -0.068 4.352 4.420 -0.000 0.000 0.220 82 P C 1.117 178.441 177.300 0.039 0.000 1.148 82 P CA 0.687 63.788 63.100 0.001 0.000 0.803 82 P CB 0.171 31.879 31.700 0.013 0.000 0.782 83 A N -0.528 122.313 122.820 0.036 0.000 2.178 83 A HA -0.184 4.137 4.320 0.001 0.000 0.218 83 A C 1.857 179.589 177.584 0.247 0.000 1.157 83 A CA 1.092 53.208 52.037 0.132 0.000 0.689 83 A CB -1.618 17.480 19.000 0.162 0.000 0.787 83 A HN 0.381 8.531 8.150 -0.000 0.000 0.465 84 H N -1.527 117.539 119.070 -0.006 0.000 2.563 84 H HA 0.228 4.784 4.556 0.000 0.000 0.264 84 H C 0.260 175.545 175.328 -0.072 0.000 0.957 84 H CA 0.295 56.309 56.048 -0.057 0.000 1.173 84 H CB 0.434 30.123 29.762 -0.121 0.000 1.420 84 H HN 0.433 8.713 8.280 -0.000 0.000 0.551 85 V N -0.980 118.987 119.914 0.089 0.000 2.715 85 V HA 0.524 4.645 4.120 0.001 0.000 0.310 85 V C -0.429 175.714 176.094 0.082 0.000 1.054 85 V CA -1.186 61.156 62.300 0.070 0.000 0.928 85 V CB 2.819 34.710 31.823 0.115 0.000 1.007 85 V HN 0.054 8.244 8.190 -0.000 0.000 0.437 86 R N 1.802 122.342 120.500 0.067 0.000 2.494 86 R HA 0.563 4.904 4.340 0.001 0.000 0.305 86 R C -0.709 175.625 176.300 0.056 0.000 0.959 86 R CA -0.454 55.680 56.100 0.057 0.000 0.864 86 R CB 1.837 32.159 30.300 0.036 0.000 1.159 86 R HN 0.936 9.206 8.270 -0.000 0.000 0.446 87 E N 4.315 124.547 120.200 0.054 0.000 2.113 87 E HA 0.263 4.613 4.350 0.001 0.000 0.273 87 E C -0.661 175.953 176.600 0.023 0.000 0.924 87 E CA -0.349 56.073 56.400 0.037 0.000 0.764 87 E CB 1.722 31.448 29.700 0.044 0.000 1.104 87 E HN 0.408 8.768 8.360 -0.000 0.000 0.406 88 I N 3.635 124.215 120.570 0.017 0.000 2.321 88 I HA 0.270 4.441 4.170 0.001 0.000 0.291 88 I C 0.373 176.510 176.117 0.034 0.000 0.998 88 I CA -0.561 60.753 61.300 0.024 0.000 1.227 88 I CB 0.848 38.862 38.000 0.024 0.000 1.368 88 I HN 0.260 8.470 8.210 -0.000 0.000 0.466 89 R N 4.404 124.927 120.500 0.037 0.000 2.349 89 R HA 0.373 4.714 4.340 0.001 0.000 0.299 89 R C -0.902 175.444 176.300 0.076 0.000 1.027 89 R CA -0.598 55.534 56.100 0.053 0.000 0.958 89 R CB 1.527 31.848 30.300 0.035 0.000 1.047 89 R HN 0.542 8.812 8.270 -0.000 0.000 0.468 90 D N 0.677 121.151 120.400 0.123 0.000 2.879 90 D HA 0.053 4.694 4.640 0.001 0.000 0.236 90 D C 0.817 177.151 176.300 0.057 0.000 1.171 90 D CA -0.317 53.748 54.000 0.109 0.000 0.868 90 D CB 1.986 42.908 40.800 0.204 0.000 1.598 90 D HN 0.577 8.947 8.370 -0.000 0.000 0.497 91 T N -0.066 114.488 114.554 -0.001 0.000 2.977 91 T HA -0.108 4.242 4.350 0.001 0.000 0.271 91 T C 1.621 176.259 174.700 -0.104 0.000 1.105 91 T CA 1.052 63.133 62.100 -0.032 0.000 1.116 91 T CB -0.028 68.821 68.868 -0.030 0.000 0.878 91 T HN 0.203 8.443 8.240 -0.000 0.000 0.509 92 S N 0.849 116.419 115.700 -0.216 0.000 2.399 92 S HA -0.008 4.463 4.470 0.001 0.000 0.231 92 S C 1.263 175.489 174.600 -0.623 0.000 1.022 92 S CA 1.067 58.979 58.200 -0.481 0.000 0.983 92 S CB -0.404 62.353 63.200 -0.739 0.000 0.803 92 S HN 0.821 9.131 8.310 -0.000 0.000 0.480 93 Y N 0.283 120.588 120.300 0.007 0.000 2.581 93 Y HA 0.369 4.920 4.550 0.001 0.000 0.271 93 Y C 2.030 177.928 175.900 -0.003 0.000 1.100 93 Y CA -0.121 57.981 58.100 0.002 0.000 1.281 93 Y CB -0.574 37.882 38.460 -0.007 0.000 1.237 93 Y HN 0.305 8.585 8.280 -0.000 0.000 0.514 94 G N 1.591 110.457 108.800 0.111 0.000 2.629 94 G HA2 -0.365 3.595 3.960 0.001 0.000 0.313 94 G HA3 -0.365 3.595 3.960 0.001 0.000 0.313 94 G C 0.910 175.850 174.900 0.067 0.000 1.217 94 G CA 0.920 46.059 45.100 0.065 0.000 0.994 94 G HN 0.109 8.399 8.290 -0.000 0.000 0.549 95 M N 1.005 120.634 119.600 0.048 0.000 2.618 95 M HA 0.237 4.718 4.480 0.001 0.000 0.240 95 M C 2.521 178.844 176.300 0.038 0.000 1.123 95 M CA 0.259 55.578 55.300 0.032 0.000 1.060 95 M CB -0.727 31.887 32.600 0.024 0.000 1.535 95 M HN 0.446 8.736 8.290 -0.000 0.000 0.507 96 I N 1.012 121.624 120.570 0.070 0.000 2.252 96 I HA -0.148 4.023 4.170 0.001 0.000 0.245 96 I C 1.255 177.390 176.117 0.030 0.000 1.102 96 I CA 1.210 62.564 61.300 0.090 0.000 1.385 96 I CB -0.674 37.413 38.000 0.145 0.000 1.064 96 I HN 0.375 8.585 8.210 -0.000 0.000 0.414 97 R N -0.113 120.340 120.500 -0.078 0.000 2.728 97 R HA 0.463 4.804 4.340 0.001 0.000 0.274 97 R C -1.050 175.103 176.300 -0.245 0.000 1.032 97 R CA -0.668 55.210 56.100 -0.371 0.000 0.866 97 R CB 1.311 31.129 30.300 -0.803 0.000 1.263 97 R HN 0.028 8.298 8.270 -0.000 0.000 0.475 98 T N -2.206 112.181 114.554 -0.279 0.000 2.916 98 T HA 0.425 4.776 4.350 0.001 0.000 0.292 98 T C -0.687 173.950 174.700 -0.105 0.000 1.055 98 T CA -0.923 61.100 62.100 -0.127 0.000 1.009 98 T CB 2.120 70.935 68.868 -0.088 0.000 1.118 98 T HN 0.641 8.881 8.240 -0.000 0.000 0.497 99 E N 0.921 121.104 120.200 -0.029 0.000 2.216 99 E HA 0.488 4.839 4.350 0.001 0.000 0.279 99 E C -0.814 175.756 176.600 -0.050 0.000 0.997 99 E CA -0.833 55.543 56.400 -0.040 0.000 0.817 99 E CB 0.838 30.575 29.700 0.062 0.000 1.096 99 E HN 0.590 8.950 8.360 -0.000 0.000 0.393 100 I N 4.856 125.360 120.570 -0.109 0.000 2.336 100 I HA 0.266 4.436 4.170 0.001 0.000 0.292 100 I C -0.047 176.053 176.117 -0.028 0.000 0.991 100 I CA -0.820 60.464 61.300 -0.027 0.000 1.227 100 I CB 1.233 39.251 38.000 0.029 0.000 1.366 100 I HN 0.272 8.482 8.210 -0.000 0.000 0.466 101 V N 2.988 122.922 119.914 0.033 0.000 3.040 101 V HA 0.474 4.595 4.120 0.001 0.000 0.312 101 V C -0.184 175.938 176.094 0.047 0.000 1.115 101 V CA -1.086 61.246 62.300 0.053 0.000 0.998 101 V CB 1.607 33.474 31.823 0.074 0.000 1.042 101 V HN 0.943 9.133 8.190 -0.000 0.000 0.433 102 C N 3.192 122.518 119.300 0.043 0.000 2.648 102 C HA 0.610 5.070 4.460 0.001 0.000 0.415 102 C C 1.962 176.953 174.990 0.002 0.000 1.366 102 C CA 0.367 59.389 59.018 0.007 0.000 1.756 102 C CB -0.219 27.520 27.740 -0.001 0.000 2.549 102 C HN 1.389 9.619 8.230 -0.000 0.000 0.597 103 A N 5.154 127.969 122.820 -0.008 0.000 2.067 103 A HA -0.110 4.210 4.320 0.001 0.000 0.219 103 A C 2.383 179.955 177.584 -0.020 0.000 1.158 103 A CA 1.686 53.723 52.037 0.000 0.000 0.661 103 A CB -0.372 18.641 19.000 0.022 0.000 0.801 103 A HN 0.977 9.127 8.150 -0.000 0.000 0.452 104 R N -0.485 119.986 120.500 -0.049 0.000 2.064 104 R HA -0.068 4.273 4.340 0.001 0.000 0.221 104 R C 1.952 178.239 176.300 -0.021 0.000 1.136 104 R CA 1.821 57.893 56.100 -0.048 0.000 0.980 104 R CB -0.359 29.890 30.300 -0.085 0.000 0.876 104 R HN 0.675 8.945 8.270 -0.000 0.000 0.437 105 C N -1.099 118.194 119.300 -0.012 0.000 3.183 105 C HA 0.426 4.887 4.460 0.001 0.000 0.285 105 C C 0.058 175.067 174.990 0.033 0.000 1.313 105 C CA -0.363 58.660 59.018 0.008 0.000 1.711 105 C CB 0.374 28.120 27.740 0.010 0.000 2.135 105 C HN 0.620 8.850 8.230 -0.000 0.000 0.651 106 D N 1.085 121.507 120.400 0.035 0.000 3.079 106 D HA -0.140 4.500 4.640 0.001 0.000 0.214 106 D C 0.058 176.453 176.300 0.158 0.000 1.145 106 D CA 1.361 55.394 54.000 0.054 0.000 0.958 106 D CB -1.440 39.367 40.800 0.012 0.000 1.117 106 D HN 0.624 8.994 8.370 -0.000 0.000 0.416 107 S N -0.269 115.520 115.700 0.148 0.000 2.572 107 S HA 0.053 4.524 4.470 0.001 0.000 0.279 107 S C 0.214 174.955 174.600 0.235 0.000 1.341 107 S CA -0.290 58.025 58.200 0.191 0.000 1.043 107 S CB 0.998 64.260 63.200 0.103 0.000 0.887 107 S HN 0.313 8.623 8.310 -0.000 0.000 0.516 108 H N 2.098 121.255 119.070 0.145 0.000 2.929 108 H HA 0.171 4.728 4.556 0.001 0.000 0.317 108 H C 0.518 175.895 175.328 0.081 0.000 1.031 108 H CA 0.371 56.476 56.048 0.095 0.000 1.466 108 H CB 0.116 29.823 29.762 -0.091 0.000 1.482 108 H HN 0.527 8.807 8.280 -0.000 0.000 0.561 109 L N 3.833 124.747 121.223 -0.516 0.000 2.577 109 L HA 0.426 4.767 4.340 0.001 0.000 0.225 109 L C 1.278 177.897 176.870 -0.418 0.000 1.053 109 L CA 0.505 55.186 54.840 -0.265 0.000 0.866 109 L CB 0.323 42.411 42.059 0.049 0.000 1.132 109 L HN 0.865 9.095 8.230 -0.000 0.000 0.486 110 G N -1.466 106.855 108.800 -0.799 0.000 2.404 110 G HA2 0.231 4.192 3.960 0.001 0.000 0.253 110 G HA3 0.231 4.192 3.960 0.001 0.000 0.253 110 G C -1.837 172.713 174.900 -0.583 0.000 1.253 110 G CA -0.738 44.110 45.100 -0.420 0.000 0.917 110 G HN 0.115 8.405 8.290 -0.000 0.000 0.480 111 H N -2.095 116.949 119.070 -0.042 0.000 2.961 111 H HA 0.657 5.214 4.556 0.001 0.000 0.371 111 H C -0.868 174.270 175.328 -0.317 0.000 1.190 111 H CA -0.704 55.208 56.048 -0.227 0.000 1.138 111 H CB 2.393 31.902 29.762 -0.423 0.000 1.816 111 H HN 0.392 8.672 8.280 -0.000 0.000 0.551 112 V N 2.809 122.531 119.914 -0.320 0.000 2.398 112 V HA 0.313 4.433 4.120 0.001 0.000 0.286 112 V C -0.757 175.024 176.094 -0.522 0.000 1.026 112 V CA -0.513 61.547 62.300 -0.401 0.000 0.868 112 V CB 0.349 31.943 31.823 -0.381 0.000 0.982 112 V HN 0.494 8.684 8.190 -0.000 0.000 0.443 113 F N 5.769 125.603 119.950 -0.193 0.000 2.458 113 F HA 0.504 5.032 4.527 0.001 0.000 0.330 113 F C -1.461 174.249 175.800 -0.150 0.000 1.082 113 F CA -2.261 55.651 58.000 -0.146 0.000 0.995 113 F CB 1.951 40.870 39.000 -0.135 0.000 1.170 113 F HN 0.324 8.624 8.300 -0.000 0.000 0.478 114 P HA 0.026 4.446 4.420 -0.000 0.000 0.255 114 P C -0.447 176.861 177.300 0.015 0.000 1.427 114 P CA 0.338 63.446 63.100 0.013 0.000 0.863 114 P CB -0.262 31.448 31.700 0.017 0.000 1.444 115 D N -1.583 118.829 120.400 0.020 0.000 2.559 115 D HA 0.220 4.861 4.640 0.001 0.000 0.234 115 D C 0.944 177.225 176.300 -0.030 0.000 1.226 115 D CA -0.651 53.343 54.000 -0.011 0.000 0.830 115 D CB -0.242 40.539 40.800 -0.032 0.000 1.028 115 D HN -0.035 8.335 8.370 -0.000 0.000 0.492 116 G N 0.784 109.565 108.800 -0.033 0.000 2.535 116 G HA2 0.531 4.492 3.960 0.001 0.000 0.303 116 G HA3 0.531 4.492 3.960 0.001 0.000 0.303 116 G C -2.442 172.450 174.900 -0.013 0.000 1.237 116 G CA -1.380 43.698 45.100 -0.036 0.000 0.986 116 G HN 0.015 8.305 8.290 -0.000 0.000 0.494 117 P HA 0.278 4.698 4.420 -0.000 0.000 0.276 117 P C -2.569 174.746 177.300 0.025 0.000 1.244 117 P CA -1.269 61.840 63.100 0.015 0.000 0.801 117 P CB 0.846 32.562 31.700 0.026 0.000 1.006 118 P HA 0.119 4.539 4.420 -0.000 0.000 0.270 118 P C -1.643 175.682 177.300 0.041 0.000 1.223 118 P CA -1.002 62.115 63.100 0.028 0.000 0.785 118 P CB -0.640 31.072 31.700 0.020 0.000 0.923 119 P HA -0.028 4.392 4.420 -0.000 0.000 0.239 119 P C 1.174 178.498 177.300 0.040 0.000 1.188 119 P CA 0.967 64.089 63.100 0.037 0.000 0.794 119 P CB -0.224 31.498 31.700 0.037 0.000 0.937 120 T N -4.314 110.273 114.554 0.056 0.000 3.043 120 T HA 0.195 4.545 4.350 0.001 0.000 0.263 120 T C 1.710 176.425 174.700 0.025 0.000 1.094 120 T CA 0.961 63.093 62.100 0.055 0.000 1.127 120 T CB -1.197 67.730 68.868 0.099 0.000 0.905 120 T HN 0.194 8.434 8.240 -0.000 0.000 0.490 121 G N 1.345 110.156 108.800 0.019 0.000 2.166 121 G HA2 -0.253 3.708 3.960 0.001 0.000 0.260 121 G HA3 -0.253 3.708 3.960 0.001 0.000 0.260 121 G C -0.245 174.636 174.900 -0.030 0.000 0.986 121 G CA 0.400 45.499 45.100 -0.002 0.000 0.683 121 G HN 0.693 8.983 8.290 -0.000 0.000 0.527 122 E N -0.510 119.661 120.200 -0.049 0.000 2.191 122 E HA 0.539 4.890 4.350 0.001 0.000 0.278 122 E C 0.240 176.706 176.600 -0.224 0.000 0.972 122 E CA -0.857 55.443 56.400 -0.166 0.000 0.804 122 E CB 1.349 30.898 29.700 -0.252 0.000 1.110 122 E HN 0.314 8.674 8.360 -0.000 0.000 0.394 123 R N 2.652 122.996 120.500 -0.261 0.000 2.343 123 R HA 0.200 4.540 4.340 0.001 0.000 0.320 123 R C -0.842 175.217 176.300 -0.402 0.000 0.956 123 R CA -0.492 55.462 56.100 -0.243 0.000 0.836 123 R CB 0.657 30.903 30.300 -0.090 0.000 1.151 123 R HN 0.583 8.853 8.270 -0.000 0.000 0.450 124 H N 3.846 122.635 119.070 -0.468 0.000 2.705 124 H HA 0.137 4.694 4.556 0.001 0.000 0.291 124 H C -0.656 174.478 175.328 -0.323 0.000 1.085 124 H CA -0.347 55.368 56.048 -0.555 0.000 1.357 124 H CB 1.421 30.426 29.762 -1.262 0.000 1.419 124 H HN 0.468 8.748 8.280 -0.000 0.000 0.462 125 C N 7.877 127.144 119.300 -0.054 0.000 2.242 125 C HA 0.397 4.858 4.460 0.001 0.000 0.317 125 C C -0.065 174.969 174.990 0.073 0.000 1.087 125 C CA -0.686 58.360 59.018 0.046 0.000 1.535 125 C CB -1.833 26.075 27.740 0.281 0.000 1.893 125 C HN 0.630 8.860 8.230 -0.000 0.000 0.426 126 L N 5.590 126.846 121.223 0.055 0.000 2.295 126 L HA 0.437 4.777 4.340 0.001 0.000 0.285 126 L C 0.354 177.434 176.870 0.351 0.000 1.035 126 L CA -0.267 54.665 54.840 0.154 0.000 0.806 126 L CB 0.705 42.803 42.059 0.065 0.000 1.214 126 L HN 0.591 8.821 8.230 -0.000 0.000 0.426 127 N N 1.223 120.139 118.700 0.359 0.000 2.411 127 N HA -0.003 4.738 4.740 0.001 0.000 0.259 127 N C 1.052 176.792 175.510 0.385 0.000 1.103 127 N CA 0.051 53.372 53.050 0.451 0.000 0.954 127 N CB 1.484 40.153 38.487 0.303 0.000 1.085 127 N HN 0.735 9.114 8.380 -0.000 0.000 0.485 128 S N 2.250 118.134 115.700 0.307 0.000 2.442 128 S HA -0.108 4.362 4.470 0.001 0.000 0.236 128 S C 1.777 176.495 174.600 0.196 0.000 1.007 128 S CA 0.707 59.036 58.200 0.216 0.000 0.965 128 S CB -0.213 62.912 63.200 -0.124 0.000 0.773 128 S HN 0.337 8.647 8.310 -0.000 0.000 0.504 129 V N 1.879 121.833 119.914 0.067 0.000 2.626 129 V HA -0.075 4.046 4.120 0.001 0.000 0.252 129 V C 2.471 178.646 176.094 0.135 0.000 1.067 129 V CA 1.813 64.150 62.300 0.061 0.000 1.081 129 V CB -0.916 30.896 31.823 -0.017 0.000 0.686 129 V HN 0.557 8.747 8.190 -0.000 0.000 0.468 130 S N -0.380 115.430 115.700 0.184 0.000 2.561 130 S HA 0.245 4.715 4.470 0.001 0.000 0.225 130 S C 0.518 175.256 174.600 0.229 0.000 0.977 130 S CA 0.447 58.758 58.200 0.186 0.000 0.926 130 S CB -0.160 63.144 63.200 0.174 0.000 0.769 130 S HN 0.375 8.685 8.310 -0.000 0.000 0.533 131 L N 0.865 122.274 121.223 0.311 0.000 2.365 131 L HA 0.748 5.088 4.340 0.001 0.000 0.273 131 L C -0.252 176.850 176.870 0.387 0.000 1.000 131 L CA -0.804 54.274 54.840 0.398 0.000 0.819 131 L CB 1.782 44.200 42.059 0.598 0.000 1.284 131 L HN 0.003 8.233 8.230 -0.000 0.000 0.418 132 A N 2.083 125.086 122.820 0.305 0.000 2.299 132 A HA 0.789 5.110 4.320 0.001 0.000 0.332 132 A C -1.483 176.237 177.584 0.226 0.000 1.131 132 A CA -0.357 51.827 52.037 0.245 0.000 0.844 132 A CB 1.394 20.469 19.000 0.124 0.000 1.251 132 A HN 0.534 8.684 8.150 -0.000 0.000 0.486 133 F N 0.642 120.563 119.950 -0.048 0.000 2.493 133 F HA 0.584 5.110 4.527 -0.002 0.000 0.329 133 F C -0.196 175.487 175.800 -0.195 0.000 1.126 133 F CA -0.061 57.766 58.000 -0.289 0.000 0.937 133 F CB 2.135 40.919 39.000 -0.361 0.000 1.146 133 F HN 0.407 8.707 8.300 -0.000 0.000 0.442 134 T N 5.847 119.837 114.554 -0.940 0.000 2.772 134 T HA 0.235 4.585 4.350 0.001 0.000 0.288 134 T C -0.613 173.430 174.700 -1.093 0.000 0.994 134 T CA -0.705 60.956 62.100 -0.732 0.000 0.951 134 T CB 0.723 69.330 68.868 -0.435 0.000 0.933 134 T HN 0.693 8.933 8.240 -0.000 0.000 0.447 135 E N 2.873 122.649 120.200 -0.708 0.000 2.383 135 E HA 0.145 4.496 4.350 0.001 0.000 0.264 135 E C -0.798 175.632 176.600 -0.284 0.000 1.050 135 E CA -0.805 55.330 56.400 -0.443 0.000 0.896 135 E CB 0.497 30.168 29.700 -0.049 0.000 0.982 135 E HN 0.312 8.672 8.360 -0.000 0.000 0.424 136 D N 1.621 121.903 120.400 -0.197 0.000 2.525 136 D HA 0.135 4.776 4.640 0.001 0.000 0.235 136 D C 1.159 177.406 176.300 -0.088 0.000 1.137 136 D CA 1.869 55.793 54.000 -0.126 0.000 0.868 136 D CB 0.925 41.672 40.800 -0.089 0.000 1.180 136 D HN 0.824 9.194 8.370 -0.000 0.000 0.465 137 G N 1.968 110.727 108.800 -0.069 0.000 2.217 137 G HA2 -0.283 3.677 3.960 0.001 0.000 0.246 137 G HA3 -0.283 3.677 3.960 0.001 0.000 0.246 137 G C 0.345 175.214 174.900 -0.052 0.000 0.990 137 G CA 0.408 45.479 45.100 -0.049 0.000 0.627 137 G HN 0.646 8.936 8.290 -0.000 0.000 0.522 138 Q N 1.374 121.128 119.800 -0.077 0.000 2.256 138 Q HA 0.595 4.936 4.340 0.001 0.000 0.257 138 Q C -2.605 173.351 176.000 -0.073 0.000 0.936 138 Q CA -2.203 53.556 55.803 -0.073 0.000 0.903 138 Q CB 1.852 30.534 28.738 -0.093 0.000 1.263 138 Q HN 0.186 8.456 8.270 -0.000 0.000 0.440 139 P HA -0.030 4.390 4.420 -0.000 0.000 0.266 139 P C -0.582 176.686 177.300 -0.053 0.000 1.195 139 P CA 0.133 63.211 63.100 -0.038 0.000 0.768 139 P CB 0.463 32.149 31.700 -0.025 0.000 0.838 140 L N 5.329 126.528 121.223 -0.040 0.000 2.499 140 L HA -0.007 4.334 4.340 0.001 0.000 0.281 140 L C -0.559 176.285 176.870 -0.043 0.000 1.234 140 L CA -0.790 54.016 54.840 -0.057 0.000 0.839 140 L CB -0.155 41.894 42.059 -0.017 0.000 1.104 140 L HN 0.447 8.677 8.230 -0.000 0.000 0.500 141 P HA -0.184 4.236 4.420 -0.000 0.000 0.217 141 P C 0.281 177.569 177.300 -0.019 0.000 1.151 141 P CA 0.914 63.992 63.100 -0.036 0.000 0.828 141 P CB -0.071 31.606 31.700 -0.038 0.000 0.788 142 N N -0.138 118.553 118.700 -0.015 0.000 2.705 142 N HA -0.120 4.621 4.740 0.001 0.000 0.255 142 N C -1.333 174.176 175.510 -0.002 0.000 1.008 142 N CA 0.581 53.631 53.050 0.001 0.000 0.742 142 N CB -0.991 37.503 38.487 0.012 0.000 0.906 142 N HN 0.227 8.607 8.380 -0.000 0.000 0.541 143 P HA -0.146 4.274 4.420 -0.000 0.000 0.222 143 P C 1.459 178.758 177.300 -0.001 0.000 1.147 143 P CA 0.873 63.971 63.100 -0.003 0.000 0.790 143 P CB 0.152 31.850 31.700 -0.003 0.000 0.780 144 L N -1.365 119.857 121.223 -0.001 0.000 2.554 144 L HA 0.074 4.415 4.340 0.001 0.000 0.226 144 L C 0.613 177.484 176.870 0.001 0.000 1.137 144 L CA 0.249 55.089 54.840 0.000 0.000 0.863 144 L CB -0.755 41.304 42.059 0.000 0.000 0.985 144 L HN -0.057 8.173 8.230 -0.000 0.000 0.451 145 Q N 1.060 120.862 119.800 0.002 0.000 2.463 145 Q HA -0.170 4.171 4.340 0.001 0.000 0.299 145 Q C -0.377 175.622 176.000 -0.001 0.000 1.353 145 Q CA 0.808 56.611 55.803 0.000 0.000 0.828 145 Q CB -1.219 27.518 28.738 -0.002 0.000 1.157 145 Q HN 0.447 8.717 8.270 -0.000 0.000 0.436 146 R N -0.294 120.209 120.500 0.004 0.000 2.410 146 R HA 0.629 4.969 4.340 0.001 0.000 0.288 146 R C 0.579 176.871 176.300 -0.013 0.000 1.051 146 R CA 0.275 56.375 56.100 0.000 0.000 1.021 146 R CB 0.993 31.302 30.300 0.015 0.000 1.032 146 R HN 0.317 8.587 8.270 -0.000 0.000 0.481 147 A N 1.243 124.048 122.820 -0.024 0.000 2.313 147 A HA 0.604 4.924 4.320 0.001 0.000 0.261 147 A C 0.935 178.478 177.584 -0.068 0.000 1.090 147 A CA 0.672 52.686 52.037 -0.038 0.000 0.807 147 A CB 0.228 19.209 19.000 -0.033 0.000 1.055 147 A HN 0.855 9.005 8.150 -0.000 0.000 0.492 148 G N -0.483 108.271 108.800 -0.077 0.000 2.578 148 G HA2 0.186 4.147 3.960 0.001 0.000 0.232 148 G HA3 0.186 4.147 3.960 0.001 0.000 0.232 148 G C 1.232 176.037 174.900 -0.159 0.000 1.176 148 G CA 1.086 46.116 45.100 -0.117 0.000 0.968 148 G HN 2.002 10.292 8.290 -0.000 0.000 0.583 149 A N -0.151 122.494 122.820 -0.291 0.000 1.978 149 A HA 0.099 4.420 4.320 0.001 0.000 0.220 149 A C 2.031 179.469 177.584 -0.242 0.000 1.170 149 A CA 2.551 54.365 52.037 -0.372 0.000 0.636 149 A CB -0.491 18.058 19.000 -0.752 0.000 0.810 149 A HN 0.893 9.043 8.150 -0.000 0.000 0.448 150 E N -0.295 119.790 120.200 -0.192 0.000 2.418 150 E HA -0.099 4.252 4.350 0.001 0.000 0.197 150 E C 1.539 178.168 176.600 0.049 0.000 1.026 150 E CA 1.157 57.620 56.400 0.105 0.000 0.862 150 E CB -0.094 29.703 29.700 0.162 0.000 0.799 150 E HN 0.769 9.129 8.360 -0.000 0.000 0.518 151 T N -2.321 112.227 114.554 -0.009 0.000 3.129 151 T HA 0.084 4.434 4.350 0.001 0.000 0.251 151 T C 0.625 175.322 174.700 -0.005 0.000 1.117 151 T CA -0.088 62.007 62.100 -0.009 0.000 1.034 151 T CB 0.142 68.996 68.868 -0.023 0.000 0.968 151 T HN 0.001 8.241 8.240 -0.000 0.000 0.526 152 Q N 0.960 120.764 119.800 0.007 0.000 2.418 152 Q HA 0.496 4.837 4.340 0.001 0.000 0.276 152 Q C -2.891 173.123 176.000 0.023 0.000 1.081 152 Q CA -2.902 52.906 55.803 0.009 0.000 0.864 152 Q CB 1.276 30.017 28.738 0.005 0.000 1.384 152 Q HN 0.068 8.338 8.270 -0.000 0.000 0.467 153 P HA -0.059 4.361 4.420 -0.000 0.000 0.267 153 P C -1.102 176.231 177.300 0.055 0.000 1.201 153 P CA 0.287 63.389 63.100 0.003 0.000 0.775 153 P CB 0.389 32.083 31.700 -0.010 0.000 0.854 154 A N 0.000 122.844 122.820 0.040 0.000 2.254 154 A HA 0.000 4.321 4.320 0.001 0.000 0.244 154 A CA 0.000 52.123 52.037 0.144 0.000 0.836 154 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 154 A HN 0.000 8.150 8.150 -0.000 0.000 0.486