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 2a0t_1_A DATA FIRST_RESID 14 DATA SEQUENCE ATQRFLIEKF SQEQIGENIV CRVICTTGQI PIRDLSADIS QVLKEKRSIK DATA SEQUENCE KVWTFGRNPA CDYHLGNISR LSNKHFQILL GEDGNLLLND ISTNGTWLNG DATA SEQUENCE QKVEKNSNQL LSQGDEITVG VGVESDILSL VIFINDKFKQ CLEQNKVDRI DATA SEQUENCE R 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 14 A HA 0.000 4.347 4.320 0.045 0.000 0.244 14 A C 0.000 177.596 177.584 0.020 0.000 1.274 14 A CA 0.000 52.064 52.037 0.045 0.000 0.836 14 A CB 0.000 19.070 19.000 0.117 0.000 0.831 15 T N -0.666 113.922 114.554 0.055 0.000 3.560 15 T HA -0.009 4.345 4.350 0.006 0.000 0.217 15 T C 1.402 176.164 174.700 0.104 0.000 0.934 15 T CA 0.443 62.570 62.100 0.045 0.000 1.074 15 T CB 0.017 68.894 68.868 0.016 0.000 1.156 15 T HN 0.101 8.383 8.240 0.071 0.000 0.342 16 Q N 1.209 121.056 119.800 0.077 0.000 2.124 16 Q HA -0.243 4.147 4.340 0.082 0.000 0.202 16 Q C 2.142 178.198 176.000 0.094 0.000 0.977 16 Q CA 2.682 58.531 55.803 0.076 0.000 0.850 16 Q CB -0.455 28.309 28.738 0.043 0.000 0.901 16 Q HN 0.434 8.737 8.270 0.055 0.000 0.429 17 R N -0.458 120.100 120.500 0.097 0.000 2.096 17 R HA -0.270 4.097 4.340 0.045 0.000 0.235 17 R C 2.217 178.590 176.300 0.122 0.000 1.127 17 R CA 2.942 59.094 56.100 0.086 0.000 0.968 17 R CB -0.448 29.900 30.300 0.080 0.000 0.861 17 R HN 0.117 8.429 8.270 0.089 0.012 0.440 18 F N -1.323 118.641 119.950 0.023 0.000 2.126 18 F HA -0.304 4.240 4.527 0.029 0.000 0.299 18 F C 1.644 177.472 175.800 0.047 0.000 1.096 18 F CA 3.528 61.546 58.000 0.030 0.000 1.255 18 F CB -0.159 38.857 39.000 0.025 0.000 0.997 18 F HN -0.807 7.578 8.300 0.316 0.105 0.479 19 L N -2.002 119.348 121.223 0.212 0.000 2.131 19 L HA -0.319 4.121 4.340 0.167 0.000 0.210 19 L C 1.511 178.463 176.870 0.137 0.000 1.092 19 L CA 3.128 58.063 54.840 0.159 0.000 0.759 19 L CB -0.193 41.956 42.059 0.150 0.000 0.903 19 L HN -0.621 7.660 8.230 0.238 0.092 0.435 20 I N -3.162 117.459 120.570 0.086 0.000 2.353 20 I HA -0.492 3.753 4.170 0.124 0.000 0.248 20 I C 1.806 177.960 176.117 0.063 0.000 1.119 20 I CA 3.049 64.386 61.300 0.062 0.000 1.417 20 I CB -0.642 37.337 38.000 -0.035 0.000 1.078 20 I HN -0.958 7.165 8.210 0.074 0.131 0.421 21 E N 0.154 120.328 120.200 -0.043 0.000 2.085 21 E HA -0.398 3.910 4.350 -0.069 0.000 0.194 21 E C 2.426 178.980 176.600 -0.076 0.000 0.994 21 E CA 3.692 60.022 56.400 -0.116 0.000 0.801 21 E CB -0.546 28.962 29.700 -0.320 0.000 0.743 21 E HN -0.437 7.787 8.360 -0.066 0.096 0.453 22 K N -1.807 118.553 120.400 -0.066 0.000 2.283 22 K HA -0.162 4.272 4.320 -0.072 -0.157 0.202 22 K C 1.928 178.540 176.600 0.021 0.000 1.048 22 K CA 2.210 58.476 56.287 -0.035 0.000 0.948 22 K CB -0.312 32.176 32.500 -0.019 0.000 0.742 22 K HN -0.738 7.456 8.250 -0.078 0.009 0.458 23 F N -2.039 117.881 119.950 -0.051 0.000 2.095 23 F HA -0.335 4.178 4.527 -0.023 0.000 0.298 23 F C 0.884 176.664 175.800 -0.033 0.000 1.104 23 F CA 2.931 60.912 58.000 -0.032 0.000 1.232 23 F CB 0.142 39.127 39.000 -0.026 0.000 0.987 23 F HN -0.483 7.797 8.300 0.251 0.171 0.475 24 S N -4.320 111.484 115.700 0.173 0.000 2.371 24 S HA -0.162 4.371 4.470 0.104 0.000 0.221 24 S C -0.368 174.243 174.600 0.019 0.000 1.036 24 S CA 2.425 60.677 58.200 0.086 0.000 0.965 24 S CB 0.831 64.066 63.200 0.059 0.000 0.845 24 S HN -0.480 7.934 8.310 0.174 0.000 0.475 25 Q N 2.560 122.358 119.800 -0.003 0.000 2.503 25 Q HA 0.095 4.424 4.340 -0.018 0.000 0.227 25 Q C -1.612 174.367 176.000 -0.036 0.000 1.109 25 Q CA -0.880 54.908 55.803 -0.025 0.000 0.922 25 Q CB 0.436 29.151 28.738 -0.039 0.000 1.249 25 Q HN -0.633 7.637 8.270 0.000 0.000 0.530 26 E N 5.707 125.884 120.200 -0.038 0.000 2.249 26 E HA 0.162 4.480 4.350 -0.053 0.000 0.280 26 E C -0.309 176.275 176.600 -0.027 0.000 1.016 26 E CA -0.656 55.716 56.400 -0.047 0.000 0.830 26 E CB 0.958 30.618 29.700 -0.067 0.000 1.081 26 E HN -0.017 8.323 8.360 -0.033 0.000 0.395 27 Q N 4.352 124.141 119.800 -0.019 0.000 2.369 27 Q HA -0.013 4.326 4.340 -0.001 0.000 0.247 27 Q C -0.856 175.145 176.000 0.002 0.000 1.083 27 Q CA -0.236 55.566 55.803 -0.003 0.000 0.905 27 Q CB -0.193 28.550 28.738 0.008 0.000 1.305 27 Q HN 0.278 8.534 8.270 -0.023 0.000 0.465 28 I N 4.067 124.640 120.570 0.004 0.000 2.428 28 I HA 0.070 4.244 4.170 0.007 0.000 0.289 28 I C 0.306 176.439 176.117 0.027 0.000 1.019 28 I CA -1.109 60.197 61.300 0.010 0.000 1.351 28 I CB 0.140 38.143 38.000 0.005 0.000 1.412 28 I HN -0.095 8.117 8.210 0.003 0.000 0.513 29 G N 6.374 115.196 108.800 0.037 0.000 2.580 29 G HA2 -0.149 3.854 3.960 0.071 0.000 0.204 29 G HA3 -0.149 3.847 3.960 0.060 0.000 0.204 29 G C -0.205 174.736 174.900 0.068 0.000 1.107 29 G CA -0.457 44.679 45.100 0.060 0.000 0.881 29 G HN 0.300 8.609 8.290 0.031 0.000 0.497 30 E N 0.119 120.357 120.200 0.064 0.000 2.072 30 E HA -0.248 4.136 4.350 0.057 0.000 0.190 30 E C -0.851 175.806 176.600 0.095 0.000 0.982 30 E CA 1.426 57.866 56.400 0.067 0.000 0.803 30 E CB 0.367 30.099 29.700 0.055 0.000 0.755 30 E HN 0.340 8.733 8.360 0.056 0.000 0.453 31 N N -4.939 113.838 118.700 0.128 0.000 2.706 31 N HA 0.012 4.887 4.740 0.224 0.000 0.219 31 N C -2.575 173.071 175.510 0.228 0.000 1.336 31 N CA -0.244 52.923 53.050 0.195 0.000 1.663 31 N CB 1.114 39.701 38.487 0.167 0.000 1.373 31 N HN -0.399 8.049 8.380 0.114 0.000 0.619 32 I N -1.523 119.149 120.570 0.169 0.000 2.529 32 I HA -0.110 4.180 4.170 0.058 -0.086 0.284 32 I C -0.525 175.558 176.117 -0.056 0.000 1.082 32 I CA -0.307 61.034 61.300 0.069 0.000 1.406 32 I CB -0.360 37.661 38.000 0.036 0.000 1.405 32 I HN -0.320 7.982 8.210 0.154 0.000 0.548 33 V N 2.771 122.494 119.914 -0.319 0.000 2.403 33 V HA -0.023 3.065 4.120 -1.722 0.000 0.239 33 V C -0.370 175.436 176.094 -0.479 0.000 1.041 33 V CA 2.175 63.983 62.300 -0.819 0.000 1.051 33 V CB 1.244 32.673 31.823 -0.656 0.000 0.704 33 V HN 0.830 8.768 8.190 -0.201 0.132 0.472 34 C N -6.427 112.644 119.300 -0.381 0.000 3.241 34 C HA 0.482 4.930 4.460 -0.144 -0.074 0.312 34 C C -2.560 172.317 174.990 -0.188 0.000 1.350 34 C CA -3.008 55.865 59.018 -0.241 0.000 1.415 34 C CB 3.777 31.364 27.740 -0.255 0.000 1.770 34 C HN -0.362 7.597 8.230 -0.452 0.000 0.466 35 R N 0.455 120.922 120.500 -0.056 0.000 2.562 35 R HA 0.525 4.920 4.340 -0.059 -0.091 0.298 35 R C -1.545 174.781 176.300 0.043 0.000 0.961 35 R CA -1.707 54.383 56.100 -0.017 0.000 0.881 35 R CB 3.879 34.177 30.300 -0.004 0.000 1.159 35 R HN 1.076 9.224 8.270 0.005 0.125 0.450 36 V N 2.187 122.131 119.914 0.049 0.000 2.370 36 V HA 0.767 5.067 4.120 0.074 -0.136 0.283 36 V C -1.919 174.227 176.094 0.085 0.000 1.023 36 V CA -1.485 60.864 62.300 0.080 0.000 0.857 36 V CB 0.672 32.551 31.823 0.093 0.000 0.985 36 V HN 0.855 9.075 8.190 0.051 0.000 0.443 37 I N 4.952 125.564 120.570 0.070 0.000 2.498 37 I HA 0.395 4.577 4.170 0.019 0.000 0.290 37 I C -1.843 174.317 176.117 0.071 0.000 1.032 37 I CA -1.370 59.939 61.300 0.015 0.000 1.073 37 I CB 3.959 41.839 38.000 -0.201 0.000 1.251 37 I HN 1.231 9.404 8.210 0.129 0.114 0.426 38 C N 8.204 127.550 119.300 0.075 0.000 2.373 38 C HA 0.211 4.707 4.460 0.060 0.000 0.354 38 C C 1.187 176.204 174.990 0.045 0.000 1.249 38 C CA -0.671 58.389 59.018 0.070 0.000 1.784 38 C CB 0.449 28.246 27.740 0.096 0.000 2.408 38 C HN 1.006 9.283 8.230 0.078 0.000 0.542 39 T N 7.054 121.632 114.554 0.040 0.000 3.035 39 T HA -0.099 4.274 4.350 0.039 0.000 0.259 39 T C 0.973 175.683 174.700 0.016 0.000 1.078 39 T CA 2.222 64.343 62.100 0.034 0.000 1.132 39 T CB 0.306 69.197 68.868 0.039 0.000 0.900 39 T HN 0.511 8.771 8.240 0.034 0.000 0.480 40 T N -0.764 113.796 114.554 0.009 0.000 3.160 40 T HA -0.026 4.322 4.350 -0.004 0.000 0.257 40 T C 0.539 175.242 174.700 0.005 0.000 1.147 40 T CA -0.065 62.035 62.100 -0.000 0.000 1.064 40 T CB -0.036 68.825 68.868 -0.011 0.000 0.949 40 T HN -0.575 7.671 8.240 0.010 0.000 0.526 41 G N 1.550 110.358 108.800 0.013 0.000 2.438 41 G HA2 -0.283 3.687 3.960 0.016 0.000 0.272 41 G HA3 -0.283 3.681 3.960 0.007 0.000 0.272 41 G C -0.846 174.063 174.900 0.014 0.000 0.991 41 G CA 0.378 45.486 45.100 0.013 0.000 1.348 41 G HN -0.285 7.938 8.290 0.019 0.078 0.483 42 Q N -0.556 119.259 119.800 0.026 0.000 2.451 42 Q HA 0.084 4.431 4.340 0.012 0.000 0.216 42 Q C -0.451 175.570 176.000 0.034 0.000 0.746 42 Q CA -0.012 55.806 55.803 0.024 0.000 0.940 42 Q CB 2.987 31.740 28.738 0.025 0.000 1.311 42 Q HN -0.034 8.258 8.270 0.038 0.000 0.481 43 I N 1.113 121.727 120.570 0.072 0.000 2.530 43 I HA 0.267 4.457 4.170 0.033 0.000 0.297 43 I C -2.491 173.678 176.117 0.088 0.000 1.011 43 I CA -3.259 58.095 61.300 0.090 0.000 1.107 43 I CB 1.048 39.182 38.000 0.223 0.000 1.285 43 I HN -0.806 7.455 8.210 0.086 0.000 0.436 44 P HA 0.159 4.591 4.420 0.020 0.000 0.275 44 P C -0.208 177.132 177.300 0.066 0.000 1.228 44 P CA -0.457 62.656 63.100 0.022 0.000 0.786 44 P CB 0.772 32.460 31.700 -0.020 0.000 0.927 45 I N 1.923 122.520 120.570 0.046 0.000 2.775 45 I HA -0.028 4.365 4.170 0.115 -0.154 0.290 45 I C 0.214 176.378 176.117 0.077 0.000 1.203 45 I CA 1.347 62.682 61.300 0.059 0.000 1.433 45 I CB 0.353 38.332 38.000 -0.034 0.000 1.354 45 I HN 0.228 8.446 8.210 0.013 0.000 0.579 46 R N 6.464 127.061 120.500 0.162 0.000 2.837 46 R HA 0.346 4.722 4.340 0.060 0.000 0.271 46 R C -2.277 174.073 176.300 0.082 0.000 0.993 46 R CA -1.413 54.773 56.100 0.143 0.000 0.931 46 R CB 4.563 35.032 30.300 0.282 0.000 1.206 46 R HN 0.455 8.849 8.270 0.207 0.000 0.474 47 D N 1.938 122.357 120.400 0.032 0.000 2.492 47 D HA 0.252 4.867 4.640 -0.043 0.000 0.248 47 D C -0.980 175.287 176.300 -0.056 0.000 1.101 47 D CA -0.404 53.584 54.000 -0.020 0.000 0.840 47 D CB 1.480 42.274 40.800 -0.010 0.000 1.209 47 D HN 0.155 8.547 8.370 0.037 0.000 0.524 48 L N 4.569 125.649 121.223 -0.238 0.000 2.305 48 L HA 0.207 4.414 4.340 -0.221 0.000 0.281 48 L C -0.789 175.990 176.870 -0.153 0.000 1.085 48 L CA -0.149 54.385 54.840 -0.510 0.000 0.813 48 L CB 0.912 42.039 42.059 -1.553 0.000 1.157 48 L HN 0.876 8.859 8.230 -0.248 0.098 0.436 49 S N 2.684 118.605 115.700 0.368 0.000 2.595 49 S HA 0.251 4.942 4.470 0.125 -0.146 0.281 49 S C -2.261 172.630 174.600 0.484 0.000 1.117 49 S CA -1.324 57.066 58.200 0.317 0.000 0.873 49 S CB 3.339 66.659 63.200 0.201 0.000 1.108 49 S HN 0.112 8.867 8.310 0.741 0.000 0.477 50 A N -0.736 122.277 122.820 0.322 0.000 2.549 50 A HA 0.161 4.596 4.320 0.191 0.000 0.297 50 A C -2.663 175.095 177.584 0.290 0.000 1.061 50 A CA -0.972 51.235 52.037 0.284 0.000 0.690 50 A CB 3.183 22.373 19.000 0.317 0.000 1.287 50 A HN 0.209 8.521 8.150 0.270 0.000 0.402 51 D N 1.060 121.571 120.400 0.185 0.000 2.348 51 D HA 0.087 4.816 4.640 0.148 0.000 0.253 51 D C 0.886 177.273 176.300 0.145 0.000 1.161 51 D CA 0.678 54.764 54.000 0.144 0.000 0.876 51 D CB 0.857 41.705 40.800 0.080 0.000 1.160 51 D HN 0.128 8.577 8.370 0.132 0.000 0.459 52 I N 4.859 125.492 120.570 0.106 0.000 2.286 52 I HA -0.493 3.679 4.170 0.003 0.000 0.248 52 I C 1.426 177.551 176.117 0.013 0.000 1.115 52 I CA 3.854 65.166 61.300 0.020 0.000 1.392 52 I CB 0.236 38.209 38.000 -0.045 0.000 1.065 52 I HN 0.448 8.721 8.210 0.106 0.000 0.418 53 S N -0.670 115.043 115.700 0.023 0.000 2.383 53 S HA -0.354 4.119 4.470 0.004 0.000 0.229 53 S C 1.589 176.202 174.600 0.021 0.000 1.030 53 S CA 4.601 62.810 58.200 0.015 0.000 1.002 53 S CB -0.544 62.666 63.200 0.016 0.000 0.829 53 S HN 0.292 8.621 8.310 0.033 0.000 0.467 54 Q N 0.043 119.864 119.800 0.035 0.000 2.046 54 Q HA -0.211 4.143 4.340 0.023 0.000 0.200 54 Q C 2.329 178.355 176.000 0.043 0.000 0.975 54 Q CA 3.036 58.860 55.803 0.035 0.000 0.836 54 Q CB -0.232 28.529 28.738 0.039 0.000 0.896 54 Q HN 0.125 8.412 8.270 0.045 0.011 0.428 55 V N 0.834 120.786 119.914 0.065 0.000 2.407 55 V HA -0.430 3.741 4.120 0.084 0.000 0.248 55 V C 1.432 177.546 176.094 0.034 0.000 1.055 55 V CA 4.585 66.929 62.300 0.073 0.000 1.049 55 V CB -0.297 31.595 31.823 0.115 0.000 0.662 55 V HN -0.399 7.838 8.190 0.078 0.000 0.455 56 L N -2.517 118.713 121.223 0.012 0.000 2.109 56 L HA -0.203 4.134 4.340 -0.005 0.000 0.207 56 L C 2.056 178.929 176.870 0.006 0.000 1.086 56 L CA 2.055 56.894 54.840 -0.001 0.000 0.760 56 L CB -0.431 41.620 42.059 -0.014 0.000 0.910 56 L HN -0.099 8.127 8.230 0.011 0.010 0.437 57 K N -0.899 119.507 120.400 0.010 0.000 2.031 57 K HA -0.147 4.176 4.320 0.006 0.000 0.205 57 K C 0.422 177.029 176.600 0.012 0.000 1.049 57 K CA 1.148 57.440 56.287 0.009 0.000 0.939 57 K CB 0.828 33.333 32.500 0.009 0.000 0.717 57 K HN -0.539 7.639 8.250 0.013 0.079 0.438 58 E N -0.236 119.975 120.200 0.018 0.000 2.351 58 E HA -0.157 4.201 4.350 0.014 0.000 0.266 58 E C -0.520 176.093 176.600 0.021 0.000 1.031 58 E CA 1.236 57.648 56.400 0.020 0.000 0.911 58 E CB 0.249 29.964 29.700 0.025 0.000 0.986 58 E HN -0.063 8.197 8.360 0.022 0.112 0.446 59 K N 2.649 123.059 120.400 0.017 0.000 2.365 59 K HA 0.072 4.404 4.320 0.019 0.000 0.195 59 K C -0.038 176.573 176.600 0.018 0.000 1.079 59 K CA 0.567 56.864 56.287 0.017 0.000 0.979 59 K CB 1.066 33.573 32.500 0.012 0.000 0.929 59 K HN 0.186 8.444 8.250 0.014 0.000 0.523 60 R N -1.098 119.412 120.500 0.016 0.000 2.873 60 R HA 0.132 4.482 4.340 0.017 0.000 0.264 60 R C -1.164 175.147 176.300 0.018 0.000 1.026 60 R CA -0.594 55.515 56.100 0.016 0.000 1.002 60 R CB 1.488 31.794 30.300 0.011 0.000 1.174 60 R HN -0.248 8.031 8.270 0.015 0.000 0.488 61 S N -1.575 114.135 115.700 0.018 0.000 3.654 61 S HA -0.236 4.245 4.470 0.018 0.000 0.640 61 S C -1.088 173.528 174.600 0.027 0.000 2.223 61 S CA 0.719 58.930 58.200 0.018 0.000 2.391 61 S CB 0.105 63.312 63.200 0.011 0.000 0.328 61 S HN 0.043 8.363 8.310 0.017 0.000 1.790 62 I N 1.984 122.570 120.570 0.027 0.000 2.440 62 I HA -0.017 4.185 4.170 0.054 0.000 0.294 62 I C 0.512 176.647 176.117 0.031 0.000 0.995 62 I CA -1.098 60.226 61.300 0.040 0.000 1.306 62 I CB -0.035 37.991 38.000 0.045 0.000 1.407 62 I HN 0.144 8.366 8.210 0.020 0.000 0.501 63 K N 4.360 124.793 120.400 0.054 0.000 1.985 63 K HA -0.161 4.180 4.320 0.034 0.000 0.210 63 K C 0.495 177.090 176.600 -0.008 0.000 1.047 63 K CA 1.274 57.590 56.287 0.047 0.000 0.932 63 K CB 0.524 33.088 32.500 0.108 0.000 0.716 63 K HN 0.129 8.427 8.250 0.080 0.000 0.439 64 K N -2.097 118.286 120.400 -0.028 0.000 2.542 64 K HA 0.207 4.397 4.320 -0.217 0.000 0.259 64 K C -2.883 173.561 176.600 -0.261 0.000 0.932 64 K CA -0.207 55.946 56.287 -0.223 0.000 0.820 64 K CB 2.654 34.933 32.500 -0.367 0.000 1.345 64 K HN -0.595 7.685 8.250 0.049 0.000 0.432 65 V N 2.638 122.335 119.914 -0.361 0.000 2.709 65 V HA 0.764 5.178 4.120 0.173 -0.190 0.308 65 V C -0.832 175.124 176.094 -0.231 0.000 1.062 65 V CA -2.386 59.848 62.300 -0.110 0.000 0.901 65 V CB 2.467 34.303 31.823 0.023 0.000 1.003 65 V HN 0.122 8.077 8.190 -0.391 0.000 0.425 66 W N 5.692 127.063 121.300 0.119 0.000 2.469 66 W HA 0.117 4.920 4.660 -0.008 -0.147 0.320 66 W C -1.157 175.460 176.519 0.163 0.000 1.086 66 W CA -1.663 55.740 57.345 0.096 0.000 1.211 66 W CB 3.340 32.889 29.460 0.149 0.000 1.298 66 W HN 1.284 9.866 8.180 0.876 0.123 0.525 67 T N 3.798 118.451 114.554 0.166 0.000 2.779 67 T HA 0.583 5.229 4.350 0.267 -0.136 0.280 67 T C -1.214 173.475 174.700 -0.018 0.000 0.987 67 T CA -0.980 61.204 62.100 0.139 0.000 0.966 67 T CB 0.638 69.535 68.868 0.047 0.000 0.933 67 T HN 0.612 9.208 8.240 0.032 -0.337 0.442 68 F N 4.381 124.139 119.950 -0.321 0.000 2.492 68 F HA 0.403 5.050 4.527 -0.056 -0.154 0.327 68 F C 0.075 175.747 175.800 -0.213 0.000 1.079 68 F CA -2.269 55.466 58.000 -0.442 0.000 0.967 68 F CB 3.037 41.069 39.000 -1.614 0.000 1.169 68 F HN 1.193 9.474 8.300 0.168 0.120 0.472 69 G N -0.660 108.259 108.800 0.198 0.000 2.315 69 G HA2 0.127 4.264 3.960 0.294 0.000 0.294 69 G HA3 0.127 4.416 3.960 0.196 -0.211 0.294 69 G C -1.134 173.909 174.900 0.238 0.000 1.300 69 G CA 0.643 45.883 45.100 0.234 0.000 0.843 69 G HN 0.136 8.590 8.290 0.273 0.000 0.527 70 R N -1.574 119.040 120.500 0.191 0.000 2.323 70 R HA -0.129 4.345 4.340 -0.024 -0.148 0.198 70 R C 0.141 176.617 176.300 0.294 0.000 0.988 70 R CA 0.625 56.798 56.100 0.121 0.000 1.041 70 R CB 0.360 30.706 30.300 0.077 0.000 0.926 70 R HN -0.126 8.259 8.270 0.191 0.000 0.476 71 N N 0.475 119.338 118.700 0.271 0.000 2.514 71 N HA 0.146 4.993 4.740 0.178 0.000 0.277 71 N C -1.662 173.845 175.510 -0.005 0.000 1.126 71 N CA -2.176 50.976 53.050 0.169 0.000 0.978 71 N CB 1.997 40.530 38.487 0.076 0.000 1.106 71 N HN -0.837 7.592 8.380 0.218 0.082 0.461 72 P HA 0.026 3.629 4.420 -1.361 0.000 0.234 72 P C -1.116 175.997 177.300 -0.312 0.000 1.167 72 P CA 1.001 63.716 63.100 -0.642 0.000 0.763 72 P CB 0.081 31.538 31.700 -0.405 0.000 0.835 73 A N -2.478 120.244 122.820 -0.163 0.000 1.878 73 A HA -0.041 4.211 4.320 -0.115 0.000 0.213 73 A C 0.029 177.555 177.584 -0.098 0.000 1.192 73 A CA 0.419 52.391 52.037 -0.107 0.000 0.619 73 A CB -0.354 18.609 19.000 -0.062 0.000 0.837 73 A HN -0.146 7.986 8.150 -0.118 -0.053 0.446 74 C N -0.725 118.534 119.300 -0.068 0.000 2.431 74 C HA -0.282 4.152 4.460 -0.044 0.000 0.397 74 C C 0.476 175.408 174.990 -0.097 0.000 1.436 74 C CA 1.949 60.935 59.018 -0.052 0.000 1.596 74 C CB 1.348 29.094 27.740 0.011 0.000 2.550 74 C HN -0.581 7.620 8.230 -0.048 0.000 0.596 75 D N 2.280 122.613 120.400 -0.111 0.000 2.311 75 D HA -0.264 4.328 4.640 -0.080 0.000 0.212 75 D C -0.711 175.504 176.300 -0.142 0.000 0.972 75 D CA 2.767 56.709 54.000 -0.097 0.000 0.887 75 D CB 0.204 40.991 40.800 -0.022 0.000 0.915 75 D HN -0.184 8.129 8.370 -0.096 0.000 0.497 76 Y N -1.085 118.961 120.300 -0.425 0.000 2.406 76 Y HA 0.145 4.541 4.550 -0.258 0.000 0.340 76 Y C -2.667 173.192 175.900 -0.068 0.000 0.975 76 Y CA -1.234 56.624 58.100 -0.402 0.000 1.056 76 Y CB 3.409 41.251 38.460 -1.030 0.000 1.210 76 Y HN -0.330 7.767 8.280 -0.211 0.057 0.448 77 H N 9.578 128.355 119.070 -0.487 0.000 2.511 77 H HA 0.734 5.459 4.556 -0.078 -0.216 0.328 77 H C -1.155 174.026 175.328 -0.246 0.000 1.044 77 H CA -2.106 53.795 56.048 -0.245 0.000 1.212 77 H CB 2.333 31.976 29.762 -0.199 0.000 1.428 77 H HN 0.245 8.150 8.280 -0.626 0.000 0.483 78 L N 1.588 122.756 121.223 -0.092 0.000 2.235 78 L HA 0.502 4.822 4.340 -0.033 0.000 0.260 78 L C -0.537 176.245 176.870 -0.147 0.000 1.025 78 L CA -2.263 52.573 54.840 -0.007 0.000 0.836 78 L CB 1.257 43.481 42.059 0.274 0.000 1.395 78 L HN -0.329 7.886 8.230 -0.026 0.000 0.443 79 G N -1.878 106.890 108.800 -0.054 0.000 2.305 79 G HA2 -0.172 3.721 3.960 -0.112 0.000 0.243 79 G HA3 -0.172 3.769 3.960 -0.031 0.000 0.243 79 G C -0.523 174.344 174.900 -0.054 0.000 1.288 79 G CA -0.511 44.548 45.100 -0.069 0.000 0.901 79 G HN 0.174 8.471 8.290 0.012 0.000 0.516 80 N N 3.098 121.756 118.700 -0.070 0.000 2.394 80 N HA -0.281 4.450 4.740 -0.015 0.000 0.288 80 N C -1.414 174.100 175.510 0.007 0.000 1.272 80 N CA 0.275 53.309 53.050 -0.025 0.000 1.004 80 N CB -0.894 37.581 38.487 -0.021 0.000 1.393 80 N HN 0.127 8.452 8.380 -0.091 0.000 0.488 81 I N 1.753 122.341 120.570 0.030 0.000 2.493 81 I HA 0.210 4.395 4.170 0.024 0.000 0.298 81 I C 0.890 177.042 176.117 0.059 0.000 0.998 81 I CA -1.629 59.693 61.300 0.037 0.000 1.137 81 I CB 2.868 40.889 38.000 0.034 0.000 1.310 81 I HN -0.375 7.860 8.210 0.042 0.000 0.445 82 S N 7.498 123.227 115.700 0.048 0.000 2.368 82 S HA -0.290 4.215 4.470 0.058 0.000 0.224 82 S C 1.088 175.734 174.600 0.076 0.000 1.029 82 S CA 2.588 60.821 58.200 0.055 0.000 0.988 82 S CB 0.396 63.620 63.200 0.039 0.000 0.838 82 S HN 0.491 8.822 8.310 0.035 0.000 0.462 83 R N -0.916 119.629 120.500 0.075 0.000 2.193 83 R HA -0.114 4.280 4.340 0.090 0.000 0.229 83 R C -0.050 176.363 176.300 0.189 0.000 1.110 83 R CA 1.332 57.492 56.100 0.100 0.000 0.988 83 R CB -0.203 30.135 30.300 0.063 0.000 0.871 83 R HN 0.300 8.603 8.270 0.055 0.000 0.458 84 L N -3.557 117.790 121.223 0.208 0.000 2.360 84 L HA 0.136 4.876 4.340 0.666 0.000 0.271 84 L C -0.553 176.489 176.870 0.286 0.000 1.057 84 L CA -0.920 54.159 54.840 0.399 0.000 0.803 84 L CB 2.127 44.372 42.059 0.309 0.000 1.207 84 L HN -0.780 7.372 8.230 0.142 0.163 0.445 85 S N -0.770 115.109 115.700 0.297 0.000 2.713 85 S HA 0.093 4.636 4.470 0.121 0.000 0.283 85 S C 0.934 175.628 174.600 0.157 0.000 1.161 85 S CA -1.831 56.456 58.200 0.145 0.000 0.999 85 S CB 2.776 66.004 63.200 0.048 0.000 1.039 85 S HN -0.568 8.014 8.310 0.454 0.000 0.548 86 N N 0.267 119.032 118.700 0.107 0.000 2.049 86 N HA -0.357 4.451 4.740 0.113 0.000 0.198 86 N C 0.359 175.940 175.510 0.118 0.000 1.030 86 N CA 3.817 56.929 53.050 0.103 0.000 0.870 86 N CB 0.124 38.652 38.487 0.068 0.000 1.045 86 N HN 0.552 8.982 8.380 0.083 0.000 0.434 87 K N -3.563 116.896 120.400 0.099 0.000 2.484 87 K HA 0.331 4.870 4.320 0.110 -0.153 0.226 87 K C -0.798 175.874 176.600 0.120 0.000 1.031 87 K CA -1.500 54.847 56.287 0.099 0.000 1.026 87 K CB -0.660 31.878 32.500 0.064 0.000 1.412 87 K HN -0.303 7.994 8.250 0.078 0.000 0.492 88 H N 3.987 123.140 119.070 0.139 0.000 2.321 88 H HA -0.233 4.452 4.556 0.215 0.000 0.300 88 H C -0.179 175.357 175.328 0.347 0.000 1.087 88 H CA 3.875 60.075 56.048 0.255 0.000 1.319 88 H CB 1.137 31.132 29.762 0.388 0.000 1.379 88 H HN 0.163 8.555 8.280 0.287 0.060 0.501 89 F N -9.678 110.437 119.950 0.275 0.000 2.686 89 F HA 0.388 5.076 4.527 0.088 -0.108 0.311 89 F C -3.062 172.875 175.800 0.228 0.000 1.128 89 F CA -1.987 56.108 58.000 0.158 0.000 0.946 89 F CB 1.979 41.026 39.000 0.077 0.000 1.336 89 F HN -0.456 7.864 8.300 0.032 0.000 0.457 90 Q N -0.552 119.427 119.800 0.298 0.000 2.305 90 Q HA 0.963 5.762 4.340 0.396 -0.221 0.271 90 Q C -1.763 174.419 176.000 0.304 0.000 1.046 90 Q CA -1.298 54.682 55.803 0.296 0.000 0.798 90 Q CB 5.310 34.166 28.738 0.197 0.000 1.286 90 Q HN 1.047 9.385 8.270 0.318 0.123 0.435 91 I N 2.780 123.611 120.570 0.434 0.000 2.404 91 I HA 0.238 4.542 4.170 0.223 0.000 0.293 91 I C -1.588 174.793 176.117 0.439 0.000 0.992 91 I CA -0.889 60.628 61.300 0.361 0.000 1.149 91 I CB 1.702 39.889 38.000 0.311 0.000 1.315 91 I HN 1.083 9.556 8.210 0.643 0.123 0.446 92 L N 2.348 123.741 121.223 0.283 0.000 2.362 92 L HA 0.880 5.567 4.340 0.315 -0.158 0.271 92 L C -2.298 174.708 176.870 0.228 0.000 1.002 92 L CA -1.816 53.177 54.840 0.255 0.000 0.818 92 L CB 3.619 45.766 42.059 0.146 0.000 1.298 92 L HN 0.829 9.179 8.230 0.199 0.000 0.420 93 L N 1.388 122.764 121.223 0.256 0.000 2.376 93 L HA 0.498 4.933 4.340 0.159 0.000 0.275 93 L C -1.902 175.073 176.870 0.175 0.000 0.987 93 L CA -1.541 53.423 54.840 0.207 0.000 0.828 93 L CB 2.889 45.086 42.059 0.229 0.000 1.249 93 L HN 0.235 8.626 8.230 0.269 0.000 0.409 94 G N 1.976 110.864 108.800 0.146 0.000 2.512 94 G HA2 0.178 4.224 3.960 0.144 0.000 0.186 94 G HA3 0.178 4.197 3.960 0.100 0.000 0.186 94 G C -1.730 173.229 174.900 0.098 0.000 1.189 94 G CA 0.524 45.698 45.100 0.123 0.000 0.994 94 G HN -0.337 8.034 8.290 0.135 0.000 0.506 95 E N -1.997 118.246 120.200 0.071 0.000 6.260 95 E HA -0.412 3.965 4.350 0.044 0.000 0.174 95 E C -0.716 175.917 176.600 0.055 0.000 1.475 95 E CA 0.912 57.344 56.400 0.054 0.000 2.515 95 E CB -0.015 29.715 29.700 0.049 0.000 1.897 95 E HN 0.153 8.552 8.360 0.065 0.000 0.457 96 D N 2.620 123.046 120.400 0.042 0.000 2.934 96 D HA -0.076 4.585 4.640 0.035 0.000 0.237 96 D C -0.442 175.884 176.300 0.044 0.000 1.158 96 D CA -0.007 54.015 54.000 0.037 0.000 0.971 96 D CB -1.592 39.223 40.800 0.025 0.000 1.123 96 D HN -0.015 8.377 8.370 0.037 0.000 0.467 97 G N 1.167 110.006 108.800 0.064 0.000 2.631 97 G HA2 -0.371 3.652 3.960 0.104 0.000 0.504 97 G HA3 -0.371 3.626 3.960 0.061 0.000 0.504 97 G C -1.822 173.130 174.900 0.088 0.000 1.306 97 G CA -0.813 44.335 45.100 0.080 0.000 0.897 97 G HN -0.479 7.778 8.290 0.074 0.077 0.520 98 N N -4.256 114.500 118.700 0.094 0.000 6.190 98 N HA -0.384 4.398 4.740 0.071 0.000 0.396 98 N C -1.827 173.734 175.510 0.085 0.000 1.008 98 N CA 0.647 53.742 53.050 0.075 0.000 2.116 98 N CB 0.400 38.914 38.487 0.046 0.000 0.691 98 N HN -0.054 8.387 8.380 0.102 0.000 0.575 99 L N -2.549 118.707 121.223 0.054 0.000 2.301 99 L HA 0.144 4.531 4.340 0.079 0.000 0.264 99 L C -2.201 174.693 176.870 0.040 0.000 1.016 99 L CA -0.615 54.256 54.840 0.051 0.000 0.821 99 L CB 3.231 45.298 42.059 0.014 0.000 1.346 99 L HN -0.247 8.005 8.230 0.036 0.000 0.429 100 L N -0.103 121.154 121.223 0.056 0.000 2.362 100 L HA 0.965 5.566 4.340 0.025 -0.247 0.271 100 L C -1.760 175.141 176.870 0.051 0.000 1.002 100 L CA -1.532 53.336 54.840 0.046 0.000 0.818 100 L CB 3.868 45.961 42.059 0.056 0.000 1.298 100 L HN 0.897 9.176 8.230 0.081 0.000 0.420 101 L N 2.163 123.400 121.223 0.023 0.000 2.313 101 L HA 0.277 4.647 4.340 0.049 0.000 0.283 101 L C -1.979 174.909 176.870 0.031 0.000 1.013 101 L CA -0.759 54.093 54.840 0.019 0.000 0.816 101 L CB 2.499 44.534 42.059 -0.039 0.000 1.236 101 L HN 0.483 8.718 8.230 0.008 0.000 0.419 102 N N 3.722 122.469 118.700 0.077 0.000 2.321 102 N HA 0.613 5.627 4.740 0.038 -0.251 0.299 102 N C -1.584 173.992 175.510 0.110 0.000 1.048 102 N CA -2.014 51.081 53.050 0.075 0.000 0.836 102 N CB 4.217 42.758 38.487 0.089 0.000 1.269 102 N HN 0.965 9.322 8.380 0.116 0.092 0.486 103 D N 2.942 123.380 120.400 0.064 0.000 2.175 103 D HA 0.289 5.038 4.640 0.183 0.000 0.248 103 D C -0.723 175.614 176.300 0.062 0.000 1.047 103 D CA -0.806 53.244 54.000 0.083 0.000 0.883 103 D CB 1.239 42.038 40.800 -0.003 0.000 1.180 103 D HN -0.160 8.225 8.370 0.024 0.000 0.438 104 I N -7.556 113.057 120.570 0.071 0.000 3.809 104 I HA 0.431 4.752 4.170 0.007 -0.146 0.325 104 I C -1.334 174.753 176.117 -0.050 0.000 1.447 104 I CA -1.281 60.033 61.300 0.023 0.000 1.027 104 I CB 1.128 39.162 38.000 0.057 0.000 1.567 104 I HN -0.044 8.242 8.210 0.127 0.000 0.616 105 S N 1.191 116.788 115.700 -0.172 0.000 2.616 105 S HA 0.224 4.508 4.470 -0.311 0.000 0.277 105 S C 0.777 175.281 174.600 -0.161 0.000 1.234 105 S CA -1.374 56.600 58.200 -0.376 0.000 1.028 105 S CB 1.828 64.313 63.200 -1.192 0.000 0.988 105 S HN -0.817 7.412 8.310 -0.135 0.000 0.522 106 T N 4.982 119.479 114.554 -0.095 0.000 2.732 106 T HA -0.164 4.181 4.350 -0.009 0.000 0.261 106 T C 0.881 175.603 174.700 0.037 0.000 1.040 106 T CA 3.019 65.114 62.100 -0.008 0.000 1.145 106 T CB -0.124 68.757 68.868 0.021 0.000 0.866 106 T HN 0.319 8.492 8.240 -0.111 0.000 0.427 107 N N -0.333 118.416 118.700 0.082 0.000 2.521 107 N HA -0.031 4.799 4.740 0.149 0.000 0.188 107 N C -0.895 174.801 175.510 0.309 0.000 1.146 107 N CA 0.271 53.427 53.050 0.177 0.000 0.893 107 N CB 0.976 39.583 38.487 0.201 0.000 0.975 107 N HN -0.408 8.011 8.380 0.066 0.000 0.451 108 G N -2.955 105.964 108.800 0.198 0.000 2.675 108 G HA2 -0.277 3.677 3.960 -0.010 0.000 0.686 108 G HA3 -0.277 3.816 3.960 0.221 0.000 0.686 108 G C -1.956 173.177 174.900 0.389 0.000 1.215 108 G CA -0.659 44.553 45.100 0.187 0.000 0.777 108 G HN -0.945 7.181 8.290 0.054 0.197 0.638 109 T N 1.639 116.248 114.554 0.092 0.000 2.829 109 T HA 0.351 5.037 4.350 0.560 0.000 0.280 109 T C -1.329 173.382 174.700 0.017 0.000 0.999 109 T CA 0.209 62.452 62.100 0.237 0.000 0.983 109 T CB 2.252 71.181 68.868 0.102 0.000 0.968 109 T HN 0.251 8.391 8.240 -0.167 0.000 0.446 110 W N 3.572 124.844 121.300 -0.046 0.000 2.627 110 W HA 0.231 4.964 4.660 -0.048 -0.102 0.339 110 W C -1.503 174.949 176.519 -0.112 0.000 1.058 110 W CA -1.190 56.115 57.345 -0.067 0.000 1.223 110 W CB 4.226 33.653 29.460 -0.055 0.000 1.389 110 W HN 1.258 9.622 8.180 0.469 0.097 0.541 111 L N 1.993 123.250 121.223 0.055 0.000 2.342 111 L HA 0.533 5.029 4.340 -0.034 -0.176 0.276 111 L C -0.104 176.782 176.870 0.027 0.000 0.997 111 L CA -1.453 53.381 54.840 -0.010 0.000 0.838 111 L CB 1.977 43.993 42.059 -0.071 0.000 1.224 111 L HN 0.881 8.992 8.230 0.008 0.123 0.416 112 N N 8.568 127.278 118.700 0.016 0.000 2.708 112 N HA -0.372 4.368 4.740 -0.000 0.000 0.251 112 N C -0.008 175.537 175.510 0.058 0.000 1.017 112 N CA 1.505 54.563 53.050 0.014 0.000 0.742 112 N CB -1.431 37.048 38.487 -0.014 0.000 0.943 112 N HN 0.845 9.219 8.380 -0.009 0.000 0.539 113 G N -5.234 103.645 108.800 0.132 0.000 2.199 113 G HA2 -0.570 3.495 3.960 0.175 0.000 0.254 113 G HA3 -0.570 3.450 3.960 0.100 0.000 0.254 113 G C -0.981 174.107 174.900 0.314 0.000 0.982 113 G CA 0.164 45.376 45.100 0.186 0.000 0.632 113 G HN 0.247 8.620 8.290 0.152 0.008 0.529 114 Q N 1.973 121.894 119.800 0.202 0.000 2.340 114 Q HA 0.105 4.510 4.340 0.109 0.000 0.259 114 Q C -1.183 174.711 176.000 -0.176 0.000 0.964 114 Q CA -1.235 54.608 55.803 0.066 0.000 0.900 114 Q CB 1.827 30.561 28.738 -0.007 0.000 1.228 114 Q HN 0.196 8.327 8.270 0.139 0.222 0.449 115 K N 8.012 128.127 120.400 -0.474 0.000 2.363 115 K HA -0.087 3.277 4.320 -1.807 -0.129 0.289 115 K C -0.487 175.761 176.600 -0.587 0.000 1.063 115 K CA -0.250 55.339 56.287 -1.162 0.000 0.967 115 K CB -0.322 31.432 32.500 -1.244 0.000 0.987 115 K HN 0.463 8.612 8.250 -0.168 0.000 0.473 116 V N 3.230 122.843 119.914 -0.502 0.000 3.036 116 V HA 0.165 4.148 4.120 -0.228 0.000 0.308 116 V C -1.115 174.821 176.094 -0.263 0.000 1.070 116 V CA -1.905 60.224 62.300 -0.286 0.000 1.056 116 V CB 1.864 33.570 31.823 -0.195 0.000 1.084 116 V HN -0.235 7.607 8.190 -0.581 0.000 0.471 117 E N 1.794 121.894 120.200 -0.168 0.000 2.376 117 E HA -0.065 4.196 4.350 -0.147 0.000 0.266 117 E C -0.566 175.969 176.600 -0.108 0.000 1.009 117 E CA -0.152 56.170 56.400 -0.130 0.000 0.902 117 E CB 0.887 30.536 29.700 -0.086 0.000 0.972 117 E HN 0.084 8.361 8.360 -0.139 0.000 0.439 118 K N 4.549 124.889 120.400 -0.100 0.000 2.402 118 K HA -0.321 4.263 4.320 -0.071 -0.307 0.265 118 K C 0.035 176.613 176.600 -0.038 0.000 0.978 118 K CA 1.681 57.928 56.287 -0.067 0.000 0.913 118 K CB 0.431 32.897 32.500 -0.057 0.000 0.954 118 K HN 0.265 8.449 8.250 -0.109 0.000 0.511 119 N N -1.999 116.692 118.700 -0.015 0.000 2.677 119 N HA -0.454 4.465 4.740 0.018 -0.168 0.249 119 N C -1.220 174.288 175.510 -0.003 0.000 1.073 119 N CA 1.684 54.735 53.050 0.002 0.000 0.737 119 N CB -1.859 36.628 38.487 0.001 0.000 0.999 119 N HN 0.477 8.718 8.380 -0.010 0.132 0.543 120 S N -0.696 114.997 115.700 -0.013 0.000 2.537 120 S HA 0.188 4.651 4.470 -0.011 0.000 0.301 120 S C -1.745 172.850 174.600 -0.007 0.000 1.092 120 S CA -1.113 57.077 58.200 -0.017 0.000 1.048 120 S CB 2.960 66.138 63.200 -0.037 0.000 1.053 120 S HN -0.133 8.428 8.310 -0.019 -0.262 0.501 121 N N 5.152 123.851 118.700 -0.002 0.000 2.455 121 N HA 0.128 5.004 4.740 0.016 -0.126 0.280 121 N C -0.918 174.588 175.510 -0.006 0.000 1.055 121 N CA 0.454 53.508 53.050 0.007 0.000 0.961 121 N CB 1.217 39.714 38.487 0.016 0.000 1.121 121 N HN 0.332 8.710 8.380 -0.003 0.000 0.476 122 Q N 1.509 121.304 119.800 -0.008 0.000 2.413 122 Q HA 0.360 4.688 4.340 -0.020 0.000 0.276 122 Q C -1.353 174.640 176.000 -0.012 0.000 1.099 122 Q CA -1.909 53.882 55.803 -0.019 0.000 0.814 122 Q CB 3.685 32.399 28.738 -0.039 0.000 1.379 122 Q HN 0.028 8.299 8.270 0.001 0.000 0.436 123 L N 3.376 124.590 121.223 -0.015 0.000 2.418 123 L HA 0.060 4.401 4.340 0.001 0.000 0.274 123 L C 0.200 177.058 176.870 -0.020 0.000 1.135 123 L CA 0.056 54.890 54.840 -0.010 0.000 0.870 123 L CB 0.620 42.674 42.059 -0.010 0.000 1.154 123 L HN 0.362 8.581 8.230 -0.019 0.000 0.462 124 L N 8.068 129.281 121.223 -0.016 0.000 2.492 124 L HA -0.074 4.240 4.340 -0.044 0.000 0.280 124 L C -1.237 175.609 176.870 -0.039 0.000 1.240 124 L CA 1.492 56.313 54.840 -0.032 0.000 0.831 124 L CB 1.032 43.076 42.059 -0.025 0.000 1.100 124 L HN 0.516 8.649 8.230 -0.002 0.096 0.505 125 S N 2.136 117.801 115.700 -0.059 0.000 2.566 125 S HA 0.172 4.610 4.470 -0.052 0.000 0.298 125 S C -1.388 173.160 174.600 -0.087 0.000 1.083 125 S CA -1.132 57.028 58.200 -0.066 0.000 0.978 125 S CB 1.457 64.614 63.200 -0.072 0.000 1.073 125 S HN -0.077 8.191 8.310 -0.070 0.000 0.491 126 Q N 2.957 122.705 119.800 -0.088 0.000 2.286 126 Q HA -0.116 4.159 4.340 -0.109 0.000 0.265 126 Q C 0.769 176.659 176.000 -0.184 0.000 1.080 126 Q CA 1.139 56.873 55.803 -0.115 0.000 0.906 126 Q CB -0.052 28.634 28.738 -0.088 0.000 1.227 126 Q HN 0.459 8.686 8.270 -0.071 0.000 0.409 127 G N 5.511 114.146 108.800 -0.274 0.000 2.179 127 G HA2 -0.442 3.277 3.960 -0.692 0.000 0.257 127 G HA3 -0.442 3.228 3.960 -0.484 0.000 0.257 127 G C -0.581 174.139 174.900 -0.299 0.000 1.010 127 G CA 0.262 45.090 45.100 -0.452 0.000 0.736 127 G HN 0.442 8.588 8.290 -0.240 0.000 0.513 128 D N -0.538 119.744 120.400 -0.197 0.000 2.319 128 D HA -0.214 4.349 4.640 -0.128 0.000 0.235 128 D C -1.397 174.820 176.300 -0.138 0.000 1.304 128 D CA 1.711 55.624 54.000 -0.144 0.000 0.894 128 D CB 1.415 42.143 40.800 -0.119 0.000 1.183 128 D HN -0.684 7.541 8.370 -0.181 0.036 0.472 129 E N -1.586 118.544 120.200 -0.117 0.000 2.321 129 E HA 0.737 5.181 4.350 -0.120 -0.166 0.278 129 E C -1.262 175.258 176.600 -0.133 0.000 0.902 129 E CA -1.031 55.301 56.400 -0.113 0.000 0.758 129 E CB 3.459 33.113 29.700 -0.078 0.000 1.213 129 E HN 0.017 8.314 8.360 -0.106 0.000 0.426 130 I N 6.050 126.498 120.570 -0.204 0.000 2.378 130 I HA 0.693 4.970 4.170 -0.154 -0.198 0.291 130 I C -0.564 175.434 176.117 -0.199 0.000 0.992 130 I CA -1.397 59.754 61.300 -0.248 0.000 1.154 130 I CB 2.057 39.747 38.000 -0.517 0.000 1.315 130 I HN 1.138 9.099 8.210 -0.226 0.113 0.448 131 T N 9.407 123.931 114.554 -0.051 0.000 2.867 131 T HA 0.671 5.124 4.350 -0.102 -0.164 0.282 131 T C -0.999 173.724 174.700 0.038 0.000 1.000 131 T CA -0.155 61.926 62.100 -0.032 0.000 1.042 131 T CB 1.283 70.143 68.868 -0.014 0.000 0.973 131 T HN 0.869 8.988 8.240 0.042 0.146 0.465 132 V N -1.092 118.778 119.914 -0.073 0.000 3.114 132 V HA 0.522 4.793 4.120 0.252 0.000 0.308 132 V C -0.562 175.484 176.094 -0.081 0.000 1.168 132 V CA -3.069 59.216 62.300 -0.024 0.000 1.015 132 V CB 3.276 34.842 31.823 -0.429 0.000 1.050 132 V HN 0.878 8.874 8.190 -0.127 0.118 0.433 133 G N 0.875 109.700 108.800 0.041 0.000 2.142 133 G HA2 -0.410 3.608 3.960 0.096 0.000 0.225 133 G HA3 -0.410 3.697 3.960 -0.033 -0.166 0.225 133 G C -0.918 173.903 174.900 -0.132 0.000 1.015 133 G CA 0.421 45.520 45.100 -0.001 0.000 0.716 133 G HN 0.342 8.782 8.290 0.249 0.000 0.508 134 V N -0.185 119.543 119.914 -0.310 0.000 2.715 134 V HA -0.286 3.557 4.120 -0.461 0.000 0.299 134 V C -0.208 175.729 176.094 -0.262 0.000 1.054 134 V CA 1.869 63.839 62.300 -0.550 0.000 1.077 134 V CB 0.179 31.090 31.823 -1.520 0.000 0.972 134 V HN -0.181 7.846 8.190 -0.270 0.000 0.484 135 G N 5.142 113.820 108.800 -0.202 0.000 3.345 135 G HA2 -0.065 3.855 3.960 -0.066 0.000 0.199 135 G HA3 -0.065 3.867 3.960 -0.046 0.000 0.199 135 G C -1.267 173.590 174.900 -0.072 0.000 1.057 135 G CA -0.465 44.582 45.100 -0.087 0.000 0.865 135 G HN 0.010 8.152 8.290 -0.246 0.000 0.449 136 V N 2.454 122.319 119.914 -0.081 0.000 2.444 136 V HA 0.210 4.299 4.120 -0.051 0.000 0.294 136 V C 0.055 176.100 176.094 -0.081 0.000 1.022 136 V CA -1.494 60.769 62.300 -0.062 0.000 0.850 136 V CB 1.336 33.135 31.823 -0.040 0.000 0.992 136 V HN -0.689 7.441 8.190 -0.099 0.000 0.426 137 E N 8.306 128.464 120.200 -0.071 0.000 2.130 137 E HA -0.362 3.930 4.350 -0.096 0.000 0.196 137 E C 0.395 176.955 176.600 -0.068 0.000 0.998 137 E CA 3.165 59.520 56.400 -0.075 0.000 0.806 137 E CB -0.064 29.603 29.700 -0.056 0.000 0.738 137 E HN 0.799 9.124 8.360 -0.059 0.000 0.459 138 S N -5.009 110.660 115.700 -0.052 0.000 2.605 138 S HA 0.012 4.456 4.470 -0.044 0.000 0.217 138 S C -0.409 174.165 174.600 -0.044 0.000 0.958 138 S CA 0.372 58.547 58.200 -0.043 0.000 0.919 138 S CB 0.146 63.327 63.200 -0.031 0.000 0.780 138 S HN -0.194 8.067 8.310 -0.047 0.020 0.507 139 D N 1.965 122.332 120.400 -0.056 0.000 2.623 139 D HA 0.291 4.909 4.640 -0.037 0.000 0.252 139 D C -2.179 174.078 176.300 -0.071 0.000 1.294 139 D CA -0.056 53.915 54.000 -0.049 0.000 0.824 139 D CB 0.298 41.077 40.800 -0.034 0.000 1.070 139 D HN 0.160 8.288 8.370 -0.067 0.201 0.487 140 I N -0.845 119.668 120.570 -0.094 0.000 2.412 140 I HA 0.610 4.988 4.170 -0.134 -0.288 0.296 140 I C -0.791 175.268 176.117 -0.096 0.000 0.987 140 I CA -0.824 60.401 61.300 -0.126 0.000 1.180 140 I CB 2.157 40.049 38.000 -0.180 0.000 1.340 140 I HN -0.659 7.434 8.210 -0.085 0.066 0.455 141 L N 6.718 127.880 121.223 -0.101 0.000 2.385 141 L HA 0.377 4.680 4.340 -0.061 0.000 0.273 141 L C -1.952 174.861 176.870 -0.095 0.000 0.990 141 L CA -1.039 53.753 54.840 -0.079 0.000 0.821 141 L CB 4.497 46.518 42.059 -0.062 0.000 1.279 141 L HN 1.229 9.261 8.230 -0.121 0.126 0.412 142 S N 3.332 118.989 115.700 -0.072 0.000 2.537 142 S HA 0.559 5.118 4.470 -0.108 -0.154 0.301 142 S C -1.798 172.762 174.600 -0.068 0.000 1.092 142 S CA -1.522 56.630 58.200 -0.080 0.000 1.048 142 S CB 1.677 64.841 63.200 -0.060 0.000 1.053 142 S HN 0.257 8.536 8.310 -0.051 0.000 0.501 143 L N 3.353 124.511 121.223 -0.110 0.000 2.431 143 L HA 0.339 4.663 4.340 -0.027 0.000 0.266 143 L C -2.016 174.804 176.870 -0.083 0.000 0.978 143 L CA -1.136 53.646 54.840 -0.096 0.000 0.822 143 L CB 4.140 46.087 42.059 -0.185 0.000 1.310 143 L HN 0.729 8.771 8.230 -0.143 0.102 0.409 144 V N 2.844 122.768 119.914 0.018 0.000 2.513 144 V HA 0.547 4.797 4.120 -0.026 -0.146 0.299 144 V C -1.120 175.065 176.094 0.152 0.000 1.035 144 V CA -1.738 60.607 62.300 0.075 0.000 0.889 144 V CB 2.136 34.092 31.823 0.223 0.000 0.988 144 V HN 1.310 9.419 8.190 0.056 0.115 0.440 145 I N 6.059 126.651 120.570 0.038 0.000 2.339 145 I HA 0.432 4.848 4.170 0.127 -0.170 0.290 145 I C -1.209 174.942 176.117 0.057 0.000 0.994 145 I CA -1.015 60.321 61.300 0.060 0.000 1.191 145 I CB 1.553 39.508 38.000 -0.076 0.000 1.343 145 I HN 0.822 8.877 8.210 -0.066 0.115 0.458 146 F N 7.798 127.705 119.950 -0.072 0.000 2.388 146 F HA 0.309 4.808 4.527 -0.048 0.000 0.358 146 F C -1.092 174.669 175.800 -0.065 0.000 1.122 146 F CA -1.538 56.429 58.000 -0.055 0.000 1.056 146 F CB 1.219 40.196 39.000 -0.037 0.000 1.155 146 F HN 1.248 9.680 8.300 0.424 0.123 0.461 147 I N 4.666 125.258 120.570 0.037 0.000 2.315 147 I HA 0.001 4.164 4.170 -0.010 0.000 0.291 147 I C -0.835 175.310 176.117 0.047 0.000 1.006 147 I CA -1.455 59.852 61.300 0.011 0.000 1.265 147 I CB 0.064 38.052 38.000 -0.020 0.000 1.387 147 I HN 0.242 8.428 8.210 -0.040 0.000 0.475 148 N N 6.965 125.700 118.700 0.057 0.000 2.520 148 N HA -0.025 4.765 4.740 0.084 0.000 0.273 148 N C 0.575 176.149 175.510 0.106 0.000 1.155 148 N CA -0.481 52.619 53.050 0.084 0.000 0.967 148 N CB 0.720 39.260 38.487 0.088 0.000 1.092 148 N HN -0.038 8.358 8.380 0.027 0.000 0.457 149 D N 2.323 122.776 120.400 0.087 0.000 2.312 149 D HA -0.201 4.491 4.640 0.087 0.000 0.211 149 D C 1.499 177.856 176.300 0.095 0.000 0.964 149 D CA 3.150 57.200 54.000 0.082 0.000 0.877 149 D CB -0.114 40.718 40.800 0.054 0.000 0.924 149 D HN 0.526 8.941 8.370 0.075 0.000 0.515 150 K N 0.243 120.707 120.400 0.106 0.000 2.032 150 K HA -0.252 4.107 4.320 0.064 0.000 0.209 150 K C 1.787 178.460 176.600 0.122 0.000 1.048 150 K CA 3.010 59.356 56.287 0.099 0.000 0.927 150 K CB -0.391 32.169 32.500 0.100 0.000 0.712 150 K HN -0.026 8.244 8.250 0.104 0.042 0.441 151 F N 0.004 119.973 119.950 0.031 0.000 2.126 151 F HA -0.445 4.106 4.527 0.039 0.000 0.299 151 F C 1.469 177.289 175.800 0.033 0.000 1.096 151 F CA 3.882 61.904 58.000 0.037 0.000 1.255 151 F CB 0.119 39.145 39.000 0.043 0.000 0.997 151 F HN -0.685 7.985 8.300 0.309 -0.184 0.479 152 K N -1.778 118.730 120.400 0.181 0.000 2.148 152 K HA -0.402 3.970 4.320 0.088 0.000 0.204 152 K C 2.520 179.120 176.600 -0.001 0.000 1.050 152 K CA 3.491 59.830 56.287 0.086 0.000 0.942 152 K CB -0.465 32.096 32.500 0.103 0.000 0.724 152 K HN -0.555 7.842 8.250 0.246 0.000 0.446 153 Q N -0.798 119.005 119.800 0.004 0.000 2.061 153 Q HA -0.372 3.965 4.340 -0.005 0.000 0.204 153 Q C 1.888 177.858 176.000 -0.051 0.000 0.984 153 Q CA 3.774 59.569 55.803 -0.013 0.000 0.846 153 Q CB -0.304 28.436 28.738 0.003 0.000 0.902 153 Q HN -0.130 8.054 8.270 0.036 0.108 0.421 154 C N -0.528 118.713 119.300 -0.098 0.000 2.446 154 C HA -0.373 4.036 4.460 -0.086 0.000 0.277 154 C C 1.840 176.738 174.990 -0.154 0.000 1.275 154 C CA 4.156 63.094 59.018 -0.133 0.000 1.727 154 C CB -0.381 27.245 27.740 -0.189 0.000 2.010 154 C HN -0.470 7.699 8.230 -0.102 0.000 0.486 155 L N -0.104 120.991 121.223 -0.213 0.000 2.079 155 L HA -0.348 3.886 4.340 -0.176 0.000 0.210 155 L C 1.844 178.669 176.870 -0.075 0.000 1.081 155 L CA 3.434 58.177 54.840 -0.163 0.000 0.752 155 L CB 0.008 41.978 42.059 -0.149 0.000 0.896 155 L HN -0.157 7.911 8.230 -0.270 0.000 0.433 156 E N -0.954 119.214 120.200 -0.053 0.000 2.077 156 E HA -0.302 4.037 4.350 -0.018 0.000 0.193 156 E C 1.369 177.952 176.600 -0.028 0.000 0.989 156 E CA 2.538 58.922 56.400 -0.027 0.000 0.800 156 E CB -0.101 29.589 29.700 -0.016 0.000 0.746 156 E HN -0.443 7.777 8.360 -0.061 0.104 0.452 157 Q N -2.993 116.785 119.800 -0.037 0.000 2.163 157 Q HA -0.146 4.181 4.340 -0.021 0.000 0.198 157 Q C -0.202 175.778 176.000 -0.033 0.000 0.954 157 Q CA 0.786 56.571 55.803 -0.030 0.000 0.851 157 Q CB 0.657 29.377 28.738 -0.030 0.000 0.928 157 Q HN -0.599 7.558 8.270 -0.047 0.085 0.459 158 N N -4.413 114.258 118.700 -0.049 0.000 2.701 158 N HA -0.391 4.310 4.740 -0.064 0.000 0.250 158 N C -1.352 174.138 175.510 -0.033 0.000 1.046 158 N CA 1.146 54.168 53.050 -0.047 0.000 0.733 158 N CB -1.885 36.581 38.487 -0.035 0.000 0.973 158 N HN 0.233 8.459 8.380 -0.065 0.115 0.541 159 K N -3.225 117.156 120.400 -0.032 0.000 2.378 159 K HA 0.262 4.571 4.320 -0.018 0.000 0.252 159 K C -1.092 175.495 176.600 -0.021 0.000 0.931 159 K CA -1.107 55.167 56.287 -0.022 0.000 0.794 159 K CB 1.920 34.410 32.500 -0.016 0.000 1.181 159 K HN -0.513 7.691 8.250 -0.038 0.023 0.425 160 V N 3.094 122.999 119.914 -0.015 0.000 2.439 160 V HA 0.122 4.233 4.120 -0.015 0.000 0.282 160 V C -0.750 175.339 176.094 -0.007 0.000 1.039 160 V CA 0.398 62.691 62.300 -0.012 0.000 0.913 160 V CB 1.192 33.010 31.823 -0.009 0.000 0.983 160 V HN 0.065 8.247 8.190 -0.013 0.000 0.460 161 D N 6.346 126.742 120.400 -0.006 0.000 3.091 161 D HA 0.142 4.781 4.640 -0.002 0.000 0.306 161 D C -1.121 175.179 176.300 0.000 0.000 1.660 161 D CA 0.282 54.280 54.000 -0.003 0.000 0.795 161 D CB 0.481 41.279 40.800 -0.003 0.000 1.331 161 D HN 0.044 8.410 8.370 -0.006 0.000 0.490 162 R N -0.617 119.884 120.500 0.001 0.000 2.690 162 R HA 0.329 4.672 4.340 0.005 0.000 0.269 162 R C -1.556 174.748 176.300 0.006 0.000 1.037 162 R CA -0.645 55.457 56.100 0.004 0.000 0.877 162 R CB 2.456 32.760 30.300 0.006 0.000 1.255 162 R HN -0.346 7.924 8.270 -0.000 0.000 0.467 163 I N -0.518 120.057 120.570 0.009 0.000 2.312 163 I HA 0.416 4.592 4.170 0.010 0.000 0.290 163 I C 0.256 176.382 176.117 0.015 0.000 1.008 163 I CA -0.255 61.052 61.300 0.011 0.000 1.226 163 I CB 0.245 38.251 38.000 0.010 0.000 1.371 163 I HN 0.243 8.459 8.210 0.010 0.000 0.468 164 R N 0.000 120.510 120.500 0.017 0.000 2.786 164 R HA 0.000 4.355 4.340 0.025 0.000 0.208 164 R CA 0.000 56.114 56.100 0.022 0.000 0.921 164 R CB 0.000 30.314 30.300 0.023 0.000 0.687 164 R HN 0.000 8.279 8.270 0.015 0.000 0.535