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 1bvh_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEQVTKSVLF VCLGNICRSP IAEAVFRKLV TDQNISDNWV IDSGAVSDWN DATA SEQUENCE VGRSPDPRAV SCLRNHGINT AHKARQVTKE DFVTFDYILC MDESNLRDLN DATA SEQUENCE RKSNQVKNCR AKIELLGSYD PQKQLIIEDP YYGNDADFET VYQQCVRCCR DATA SEQUENCE AFLEKVR 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 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 1 A C 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 E N 1.908 122.099 120.200 -0.016 0.000 2.081 2 E HA 0.142 4.481 4.350 -0.017 0.000 0.281 2 E C -0.755 175.827 176.600 -0.029 0.000 0.986 2 E CA -0.407 55.981 56.400 -0.021 0.000 0.796 2 E CB 0.247 29.934 29.700 -0.022 0.000 1.085 2 E HN 0.401 8.752 8.360 -0.016 0.000 0.398 3 Q N 3.015 122.797 119.800 -0.031 0.000 2.584 3 Q HA -0.109 4.204 4.340 -0.044 0.000 0.218 3 Q C -1.431 174.526 176.000 -0.073 0.000 1.079 3 Q CA 0.123 55.898 55.803 -0.046 0.000 1.008 3 Q CB 0.851 29.567 28.738 -0.038 0.000 1.267 3 Q HN 0.262 8.518 8.270 -0.023 0.000 0.586 4 V N -1.072 118.775 119.914 -0.113 0.000 2.864 4 V HA 0.190 4.240 4.120 -0.118 0.000 0.314 4 V C -0.149 175.799 176.094 -0.244 0.000 1.073 4 V CA -1.717 60.492 62.300 -0.151 0.000 0.956 4 V CB 2.478 34.211 31.823 -0.149 0.000 1.023 4 V HN 0.020 8.137 8.190 -0.121 0.000 0.435 5 T N 3.468 117.882 114.554 -0.232 0.000 4.104 5 T HA -0.051 4.156 4.350 -0.321 -0.050 0.285 5 T C -0.122 174.295 174.700 -0.471 0.000 1.346 5 T CA -1.064 60.860 62.100 -0.294 0.000 1.158 5 T CB -1.616 67.163 68.868 -0.149 0.000 1.290 5 T HN 0.331 8.467 8.240 -0.173 0.000 0.975 6 K N 4.523 124.414 120.400 -0.848 0.000 2.505 6 K HA -0.358 3.558 4.320 -0.673 0.000 0.272 6 K C -1.176 174.954 176.600 -0.785 0.000 0.963 6 K CA 1.879 57.508 56.287 -1.098 0.000 0.932 6 K CB 0.674 31.930 32.500 -2.073 0.000 0.924 6 K HN -0.222 7.448 8.250 -0.894 0.044 0.520 7 S N -0.655 114.742 115.700 -0.504 0.000 2.547 7 S HA 0.535 5.193 4.470 0.173 -0.085 0.281 7 S C -2.275 172.287 174.600 -0.063 0.000 1.118 7 S CA -0.608 57.558 58.200 -0.056 0.000 0.947 7 S CB 2.264 65.444 63.200 -0.033 0.000 1.053 7 S HN 0.023 7.887 8.310 -0.744 0.000 0.482 8 V N 2.707 122.596 119.914 -0.042 0.000 3.114 8 V HA 0.394 4.594 4.120 -0.142 -0.165 0.308 8 V C -3.194 172.444 176.094 -0.760 0.000 1.168 8 V CA -2.034 60.086 62.300 -0.300 0.000 1.015 8 V CB 4.015 35.624 31.823 -0.357 0.000 1.050 8 V HN 0.113 8.153 8.190 -0.069 0.108 0.433 9 L N 4.689 125.452 121.223 -0.765 0.000 2.580 9 L HA 0.583 4.499 4.340 -1.018 -0.187 0.266 9 L C -2.435 174.063 176.870 -0.619 0.000 0.955 9 L CA -0.143 54.168 54.840 -0.882 0.000 0.886 9 L CB 3.000 44.495 42.059 -0.940 0.000 1.263 9 L HN 0.089 7.859 8.230 -0.597 0.102 0.406 10 F N 6.689 126.373 119.950 -0.445 0.000 2.371 10 F HA 0.441 4.947 4.527 -0.282 -0.148 0.329 10 F C -0.851 174.797 175.800 -0.253 0.000 1.107 10 F CA -0.700 57.113 58.000 -0.310 0.000 1.137 10 F CB 2.186 41.022 39.000 -0.275 0.000 1.214 10 F HN -0.094 7.951 8.300 -0.424 0.000 0.536 11 V N -1.967 118.007 119.914 0.100 0.000 3.114 11 V HA 0.799 5.052 4.120 -0.054 -0.165 0.308 11 V C -1.823 174.255 176.094 -0.027 0.000 1.168 11 V CA -2.831 59.459 62.300 -0.015 0.000 1.015 11 V CB 4.145 35.949 31.823 -0.033 0.000 1.050 11 V HN 0.245 8.573 8.190 0.230 0.000 0.433 12 C N 1.523 120.783 119.300 -0.066 0.000 3.232 12 C HA 0.130 4.544 4.460 -0.077 0.000 0.452 12 C C -2.182 172.740 174.990 -0.114 0.000 0.920 12 C CA -0.210 58.752 59.018 -0.093 0.000 1.154 12 C CB 1.651 29.316 27.740 -0.125 0.000 1.597 12 C HN 0.098 8.284 8.230 -0.074 0.000 0.649 13 L N 8.334 129.485 121.223 -0.120 0.000 2.558 13 L HA -0.097 4.255 4.340 -0.189 -0.125 0.301 13 L C 0.666 177.470 176.870 -0.110 0.000 1.267 13 L CA 1.889 56.647 54.840 -0.137 0.000 0.854 13 L CB 0.908 42.911 42.059 -0.093 0.000 1.103 13 L HN -0.377 7.982 8.230 -0.104 -0.192 0.522 14 G N 2.796 111.557 108.800 -0.066 0.000 2.402 14 G HA2 -0.350 3.666 3.960 0.093 0.000 0.241 14 G HA3 -0.350 3.661 3.960 0.085 0.000 0.241 14 G C -0.554 174.347 174.900 0.002 0.000 0.871 14 G CA -0.004 45.119 45.100 0.038 0.000 1.232 14 G HN 0.235 8.449 8.290 -0.127 0.000 0.369 15 N N 0.173 118.874 118.700 0.001 0.000 2.362 15 N HA -0.102 4.617 4.740 -0.035 0.000 0.204 15 N C -0.913 174.621 175.510 0.040 0.000 1.166 15 N CA 0.357 53.404 53.050 -0.005 0.000 0.831 15 N CB 0.528 39.007 38.487 -0.013 0.000 1.008 15 N HN 0.126 8.506 8.380 -0.001 0.000 0.472 16 I N -5.388 115.234 120.570 0.087 0.000 2.433 16 I HA 0.159 4.390 4.170 0.101 0.000 0.292 16 I C -1.163 175.057 176.117 0.172 0.000 1.001 16 I CA -1.050 60.323 61.300 0.121 0.000 1.119 16 I CB 1.837 39.915 38.000 0.129 0.000 1.289 16 I HN -0.705 7.459 8.210 0.105 0.109 0.438 17 C N 7.032 126.432 119.300 0.167 0.000 0.213 17 C HA -0.257 4.313 4.460 0.185 0.000 0.028 17 C C -0.572 174.473 174.990 0.091 0.000 0.179 17 C CA 1.047 60.178 59.018 0.188 0.000 0.626 17 C CB 1.447 29.372 27.740 0.308 0.000 3.200 17 C HN 0.631 8.950 8.230 0.148 0.000 1.112 18 R N 5.848 126.286 120.500 -0.104 0.000 2.837 18 R HA -0.481 3.775 4.340 -0.141 0.000 0.264 18 R C -1.805 174.438 176.300 -0.096 0.000 0.906 18 R CA 1.501 57.542 56.100 -0.098 0.000 0.711 18 R CB -0.701 29.590 30.300 -0.015 0.000 1.701 18 R HN 0.584 8.693 8.270 -0.268 0.000 0.514 19 S N -0.495 115.140 115.700 -0.108 0.000 7.065 19 S HA 0.010 4.371 4.470 -0.181 0.000 0.056 19 S C -1.837 172.686 174.600 -0.128 0.000 1.410 19 S CA 0.970 59.089 58.200 -0.136 0.000 1.148 19 S CB -0.469 62.667 63.200 -0.107 0.000 1.338 19 S HN 0.093 8.341 8.310 -0.103 0.000 0.534 20 P HA 0.233 4.871 4.420 -0.063 -0.256 0.242 20 P C 0.162 177.428 177.300 -0.056 0.000 1.197 20 P CA 1.262 64.334 63.100 -0.046 0.000 0.765 20 P CB -0.010 31.696 31.700 0.010 0.000 0.936 21 I N -1.552 118.964 120.570 -0.090 0.000 2.233 21 I HA -0.349 3.788 4.170 -0.054 0.000 0.243 21 I C 1.628 177.616 176.117 -0.215 0.000 1.093 21 I CA 0.733 61.954 61.300 -0.132 0.000 1.380 21 I CB -1.877 36.020 38.000 -0.172 0.000 1.067 21 I HN 0.118 8.178 8.210 -0.102 0.089 0.413 22 A N -0.600 122.060 122.820 -0.266 0.000 2.024 22 A HA -0.238 4.139 4.320 -0.295 -0.233 0.220 22 A C 2.389 179.892 177.584 -0.136 0.000 1.164 22 A CA 2.692 54.540 52.037 -0.316 0.000 0.643 22 A CB -0.784 17.848 19.000 -0.613 0.000 0.806 22 A HN -0.303 7.686 8.150 -0.269 0.000 0.451 23 E N -0.616 119.529 120.200 -0.091 0.000 2.004 23 E HA -0.364 4.065 4.350 0.133 0.000 0.192 23 E C 1.950 178.562 176.600 0.020 0.000 0.987 23 E CA 3.372 59.780 56.400 0.013 0.000 0.822 23 E CB -0.200 29.468 29.700 -0.054 0.000 0.779 23 E HN -0.402 7.750 8.360 -0.141 0.124 0.458 24 A N -0.246 122.571 122.820 -0.005 0.000 2.054 24 A HA -0.286 4.054 4.320 0.033 0.000 0.223 24 A C 1.987 179.583 177.584 0.020 0.000 1.169 24 A CA 2.927 54.978 52.037 0.024 0.000 0.655 24 A CB -0.730 18.298 19.000 0.046 0.000 0.812 24 A HN -0.568 7.571 8.150 -0.019 0.000 0.462 25 V N -0.923 118.974 119.914 -0.028 0.000 2.283 25 V HA -0.398 3.680 4.120 -0.069 0.000 0.243 25 V C 1.527 177.618 176.094 -0.004 0.000 1.039 25 V CA 3.384 65.643 62.300 -0.069 0.000 1.016 25 V CB -0.855 30.859 31.823 -0.180 0.000 0.650 25 V HN -0.242 7.788 8.190 -0.056 0.127 0.449 26 F N 0.794 120.693 119.950 -0.085 0.000 2.147 26 F HA -0.486 3.975 4.527 -0.109 0.000 0.301 26 F C 1.655 177.381 175.800 -0.123 0.000 1.084 26 F CA 3.753 61.690 58.000 -0.105 0.000 1.268 26 F CB -0.121 38.817 39.000 -0.103 0.000 1.009 26 F HN -0.320 8.083 8.300 0.172 0.000 0.486 27 R N -0.977 119.645 120.500 0.202 0.000 2.070 27 R HA -0.493 3.944 4.340 0.161 0.000 0.232 27 R C 1.784 178.127 176.300 0.071 0.000 1.138 27 R CA 3.821 59.998 56.100 0.128 0.000 0.936 27 R CB -0.140 30.207 30.300 0.079 0.000 0.839 27 R HN -0.427 7.836 8.270 0.163 0.105 0.429 28 K N -0.439 119.985 120.400 0.040 0.000 2.281 28 K HA -0.244 4.098 4.320 0.037 0.000 0.203 28 K C 1.979 178.568 176.600 -0.019 0.000 1.046 28 K CA 2.445 58.745 56.287 0.021 0.000 0.938 28 K CB -0.578 31.936 32.500 0.024 0.000 0.737 28 K HN -0.667 7.609 8.250 0.042 0.000 0.458 29 L N -4.364 116.814 121.223 -0.074 0.000 2.249 29 L HA -0.080 4.187 4.340 -0.120 0.000 0.207 29 L C 1.578 178.372 176.870 -0.126 0.000 1.090 29 L CA 2.136 56.880 54.840 -0.161 0.000 0.802 29 L CB 0.577 42.421 42.059 -0.359 0.000 0.947 29 L HN -0.318 7.707 8.230 -0.063 0.166 0.453 30 V N -1.016 118.868 119.914 -0.051 0.000 3.608 30 V HA -0.088 4.045 4.120 0.021 0.000 0.269 30 V C 0.241 176.388 176.094 0.087 0.000 1.245 30 V CA 1.113 63.440 62.300 0.045 0.000 1.138 30 V CB 0.610 32.523 31.823 0.149 0.000 0.841 30 V HN -0.136 7.935 8.190 -0.007 0.115 0.451 31 T N -0.035 114.554 114.554 0.058 0.000 3.092 31 T HA 0.188 4.584 4.350 0.077 0.000 0.258 31 T C -0.478 174.248 174.700 0.044 0.000 1.031 31 T CA -0.548 61.589 62.100 0.062 0.000 0.925 31 T CB -0.052 68.851 68.868 0.059 0.000 1.036 31 T HN -0.516 7.577 8.240 0.035 0.168 0.544 32 D N 1.981 122.398 120.400 0.029 0.000 2.886 32 D HA 0.227 4.883 4.640 0.027 0.000 0.355 32 D C -1.176 175.136 176.300 0.019 0.000 1.274 32 D CA 0.196 54.209 54.000 0.021 0.000 0.836 32 D CB 0.019 40.824 40.800 0.008 0.000 1.109 32 D HN -0.692 7.626 8.370 0.021 0.065 0.488 33 Q N -0.565 119.256 119.800 0.035 0.000 1.911 33 Q HA 0.036 4.394 4.340 0.029 0.000 0.166 33 Q C -1.222 174.813 176.000 0.058 0.000 0.648 33 Q CA 0.358 56.184 55.803 0.038 0.000 0.918 33 Q CB -0.040 28.718 28.738 0.032 0.000 1.327 33 Q HN 0.003 8.300 8.270 0.045 0.000 0.336 34 N N -1.655 117.080 118.700 0.058 0.000 2.696 34 N HA -0.286 4.491 4.740 0.062 0.000 0.249 34 N C -0.519 175.047 175.510 0.094 0.000 1.090 34 N CA 1.652 54.741 53.050 0.064 0.000 0.716 34 N CB -0.298 38.218 38.487 0.048 0.000 1.020 34 N HN 0.170 8.581 8.380 0.051 0.000 0.548 35 I N -3.961 116.685 120.570 0.127 0.000 4.139 35 I HA 0.048 4.342 4.170 0.206 0.000 0.335 35 I C 0.502 176.798 176.117 0.297 0.000 1.327 35 I CA 0.360 61.793 61.300 0.221 0.000 1.112 35 I CB 0.313 38.452 38.000 0.232 0.000 1.058 35 I HN -0.224 8.023 8.210 0.109 0.028 0.396 36 S N 1.395 117.215 115.700 0.200 0.000 2.428 36 S HA -0.230 4.365 4.470 0.264 0.034 0.230 36 S C 0.884 175.592 174.600 0.181 0.000 1.014 36 S CA 2.881 61.203 58.200 0.203 0.000 0.957 36 S CB -0.414 62.865 63.200 0.132 0.000 0.784 36 S HN -0.342 8.055 8.310 0.145 0.000 0.499 37 D N -2.875 117.606 120.400 0.134 0.000 2.323 37 D HA -0.058 4.632 4.640 0.083 0.000 0.239 37 D C -1.135 175.205 176.300 0.067 0.000 1.129 37 D CA 0.238 54.291 54.000 0.087 0.000 0.865 37 D CB -0.698 40.138 40.800 0.059 0.000 0.913 37 D HN 0.272 8.690 8.370 0.127 0.028 0.517 38 N N -1.871 116.888 118.700 0.100 0.000 2.547 38 N HA 0.163 4.860 4.740 -0.072 0.000 0.285 38 N C -2.050 173.357 175.510 -0.171 0.000 1.600 38 N CA 0.034 53.059 53.050 -0.043 0.000 0.872 38 N CB 1.663 40.108 38.487 -0.071 0.000 1.412 38 N HN -0.569 7.818 8.380 0.199 0.112 0.489 39 W N -2.530 118.793 121.300 0.039 0.000 3.213 39 W HA 0.264 5.171 4.660 0.016 -0.238 0.318 39 W C -0.824 175.686 176.519 -0.014 0.000 1.248 39 W CA -0.470 56.892 57.345 0.028 0.000 1.187 39 W CB 3.659 33.179 29.460 0.100 0.000 1.403 39 W HN -0.740 7.559 8.180 0.198 0.000 0.556 40 V N 2.811 122.912 119.914 0.312 0.000 2.320 40 V HA 0.326 4.539 4.120 0.154 0.000 0.257 40 V C -1.301 174.803 176.094 0.017 0.000 0.996 40 V CA -1.649 60.759 62.300 0.179 0.000 0.928 40 V CB 0.133 32.073 31.823 0.196 0.000 1.169 40 V HN 0.403 8.865 8.190 0.453 0.000 0.475 41 I N 5.511 125.983 120.570 -0.163 0.000 2.472 41 I HA 0.571 4.592 4.170 -0.752 -0.303 0.290 41 I C -0.273 175.501 176.117 -0.570 0.000 1.016 41 I CA -0.085 60.868 61.300 -0.578 0.000 1.348 41 I CB 1.849 39.367 38.000 -0.804 0.000 1.417 41 I HN -0.268 7.918 8.210 -0.039 0.000 0.521 42 D N 4.542 124.426 120.400 -0.860 0.000 2.626 42 D HA 0.450 4.663 4.640 -0.712 0.000 0.278 42 D C -1.924 173.953 176.300 -0.705 0.000 1.211 42 D CA -0.662 52.851 54.000 -0.812 0.000 0.903 42 D CB 4.517 44.822 40.800 -0.824 0.000 1.408 42 D HN -0.180 7.570 8.370 -1.033 0.000 0.454 43 S N -1.256 114.055 115.700 -0.649 0.000 2.681 43 S HA 0.595 5.025 4.470 -0.272 -0.124 0.299 43 S C -0.444 174.015 174.600 -0.236 0.000 1.113 43 S CA -0.831 57.161 58.200 -0.346 0.000 1.013 43 S CB 2.661 65.718 63.200 -0.238 0.000 1.076 43 S HN 0.120 7.847 8.310 -0.972 0.000 0.534 44 G N -2.445 106.263 108.800 -0.154 0.000 2.739 44 G HA2 0.253 4.151 3.960 -0.103 0.000 0.291 44 G HA3 0.253 4.146 3.960 -0.158 -0.028 0.291 44 G C -1.752 173.093 174.900 -0.091 0.000 1.478 44 G CA -0.154 44.871 45.100 -0.125 0.000 1.062 44 G HN -0.086 8.349 8.290 -0.124 -0.220 0.532 45 A N 7.547 130.318 122.820 -0.082 0.000 1.911 45 A HA 0.313 4.574 4.320 -0.098 0.000 0.212 45 A C -0.614 176.885 177.584 -0.141 0.000 1.189 45 A CA 1.099 53.072 52.037 -0.106 0.000 0.639 45 A CB 1.225 20.161 19.000 -0.107 0.000 0.839 45 A HN -0.163 7.947 8.150 -0.067 0.000 0.449 46 V N -7.955 111.889 119.914 -0.116 0.000 1.951 46 V HA -0.413 3.698 4.120 -0.016 0.000 0.110 46 V C -1.883 174.083 176.094 -0.212 0.000 1.487 46 V CA 1.440 63.683 62.300 -0.096 0.000 2.150 46 V CB -0.841 30.939 31.823 -0.072 0.000 1.501 46 V HN 0.281 8.417 8.190 -0.091 0.000 1.002 47 S N -0.979 114.510 115.700 -0.351 0.000 2.745 47 S HA 0.249 4.372 4.470 -0.578 0.000 0.306 47 S C -1.982 172.322 174.600 -0.495 0.000 1.137 47 S CA -0.761 57.035 58.200 -0.673 0.000 0.900 47 S CB 2.977 65.363 63.200 -1.358 0.000 1.176 47 S HN -0.596 7.442 8.310 -0.290 0.099 0.520 48 D N -1.306 118.739 120.400 -0.591 0.000 2.503 48 D HA 0.176 4.756 4.640 -0.101 0.000 0.218 48 D C 0.907 177.242 176.300 0.057 0.000 1.183 48 D CA 0.391 54.306 54.000 -0.141 0.000 0.827 48 D CB 0.554 41.379 40.800 0.043 0.000 1.034 48 D HN 0.142 7.867 8.370 -1.076 0.000 0.510 49 W N -0.698 120.622 121.300 0.033 0.000 2.630 49 W HA 0.198 4.875 4.660 0.028 0.000 0.271 49 W C -0.082 176.457 176.519 0.034 0.000 1.244 49 W CA 0.324 57.687 57.345 0.031 0.000 1.353 49 W CB -1.009 28.470 29.460 0.032 0.000 1.080 49 W HN -0.098 7.467 8.180 -0.932 0.056 0.594 50 N N 0.555 119.327 118.700 0.121 0.000 2.376 50 N HA 0.077 4.891 4.740 0.124 0.000 0.249 50 N C -1.268 174.264 175.510 0.037 0.000 1.140 50 N CA -0.202 52.899 53.050 0.085 0.000 0.870 50 N CB 0.372 38.892 38.487 0.056 0.000 1.124 50 N HN -0.276 8.077 8.380 -0.046 0.000 0.505 51 V N 1.407 121.342 119.914 0.037 0.000 2.364 51 V HA -0.169 3.956 4.120 0.009 0.000 0.252 51 V C 0.899 177.013 176.094 0.034 0.000 1.075 51 V CA 0.690 63.004 62.300 0.023 0.000 1.033 51 V CB -2.545 29.292 31.823 0.023 0.000 1.116 51 V HN -0.525 7.611 8.190 0.062 0.091 0.488 52 G N 7.699 116.517 108.800 0.031 0.000 2.176 52 G HA2 -0.360 3.611 3.960 0.018 0.000 0.232 52 G HA3 -0.360 3.615 3.960 0.024 0.000 0.232 52 G C -0.787 174.137 174.900 0.040 0.000 0.986 52 G CA -0.361 44.756 45.100 0.028 0.000 0.643 52 G HN -0.075 8.296 8.290 0.031 -0.062 0.522 53 R N 1.760 122.291 120.500 0.052 0.000 2.609 53 R HA -0.115 4.259 4.340 0.057 0.000 0.271 53 R C -0.380 175.957 176.300 0.062 0.000 1.403 53 R CA -0.638 55.499 56.100 0.061 0.000 1.138 53 R CB -0.772 29.575 30.300 0.079 0.000 1.142 53 R HN -0.585 7.551 8.270 0.052 0.165 0.559 54 S N 4.446 120.179 115.700 0.055 0.000 2.549 54 S HA -0.232 4.276 4.470 0.062 0.000 0.278 54 S C -1.252 173.391 174.600 0.071 0.000 1.344 54 S CA 0.415 58.650 58.200 0.060 0.000 1.025 54 S CB 0.170 63.400 63.200 0.051 0.000 0.851 54 S HN -0.467 7.872 8.310 0.047 0.000 0.530 55 P HA -0.163 4.320 4.420 0.105 0.000 0.267 55 P C -1.673 175.687 177.300 0.100 0.000 1.201 55 P CA 0.032 63.191 63.100 0.099 0.000 0.775 55 P CB 0.535 32.298 31.700 0.106 0.000 0.854 56 D N 0.184 120.660 120.400 0.126 0.000 2.382 56 D HA -0.020 4.665 4.640 0.075 0.000 0.240 56 D C -0.059 176.288 176.300 0.080 0.000 1.146 56 D CA -1.089 52.972 54.000 0.102 0.000 0.897 56 D CB 0.392 41.270 40.800 0.130 0.000 1.197 56 D HN 0.016 8.479 8.370 0.156 0.000 0.432 57 P HA -0.221 4.214 4.420 0.024 0.000 0.222 57 P C 0.907 178.201 177.300 -0.011 0.000 1.142 57 P CA 2.260 65.367 63.100 0.011 0.000 0.788 57 P CB 0.320 32.013 31.700 -0.012 0.000 0.767 58 R N -4.048 116.427 120.500 -0.041 0.000 2.066 58 R HA -0.195 4.039 4.340 -0.178 0.000 0.224 58 R C 1.455 177.814 176.300 0.097 0.000 1.122 58 R CA 3.114 59.116 56.100 -0.163 0.000 0.974 58 R CB 0.023 29.951 30.300 -0.619 0.000 0.871 58 R HN 0.034 8.234 8.270 -0.018 0.059 0.435 59 A N -2.190 120.834 122.820 0.339 0.000 2.251 59 A HA 0.073 4.667 4.320 0.457 0.000 0.209 59 A C 1.813 179.518 177.584 0.203 0.000 1.187 59 A CA 1.525 53.805 52.037 0.405 0.000 0.823 59 A CB -0.835 18.408 19.000 0.405 0.000 0.846 59 A HN -0.465 7.867 8.150 0.303 0.000 0.486 60 V N 0.098 120.095 119.914 0.137 0.000 2.500 60 V HA -0.183 4.002 4.120 0.108 0.000 0.243 60 V C 0.534 176.673 176.094 0.076 0.000 1.039 60 V CA 2.323 64.681 62.300 0.098 0.000 1.053 60 V CB 0.096 31.963 31.823 0.073 0.000 0.695 60 V HN -0.127 7.948 8.190 0.121 0.187 0.463 61 S N -0.661 115.073 115.700 0.056 0.000 2.489 61 S HA -0.126 4.369 4.470 0.042 0.000 0.228 61 S C 1.046 175.671 174.600 0.042 0.000 0.995 61 S CA 2.588 60.812 58.200 0.041 0.000 0.934 61 S CB -0.575 62.636 63.200 0.019 0.000 0.771 61 S HN -0.468 7.873 8.310 0.051 0.000 0.522 62 C N 0.709 120.029 119.300 0.034 0.000 2.587 62 C HA -0.233 4.203 4.460 -0.039 0.000 0.282 62 C C 1.700 176.638 174.990 -0.085 0.000 1.277 62 C CA 3.445 62.426 59.018 -0.061 0.000 1.702 62 C CB 0.700 28.375 27.740 -0.110 0.000 2.113 62 C HN -0.485 7.741 8.230 0.063 0.042 0.490 63 L N -1.901 119.343 121.223 0.035 0.000 2.191 63 L HA -0.307 4.240 4.340 0.346 0.000 0.212 63 L C 0.461 177.424 176.870 0.155 0.000 1.103 63 L CA 2.480 57.444 54.840 0.208 0.000 0.769 63 L CB -0.294 41.926 42.059 0.268 0.000 0.908 63 L HN -0.837 7.446 8.230 0.088 0.000 0.438 64 R N -3.388 117.178 120.500 0.109 0.000 2.721 64 R HA -0.018 4.382 4.340 0.100 0.000 0.296 64 R C -0.042 176.309 176.300 0.083 0.000 1.174 64 R CA 0.441 56.596 56.100 0.093 0.000 1.129 64 R CB -0.713 29.631 30.300 0.073 0.000 1.316 64 R HN -0.585 7.713 8.270 0.093 0.028 0.571 65 N N -1.918 116.851 118.700 0.115 0.000 2.428 65 N HA 0.019 4.786 4.740 0.046 0.000 0.249 65 N C 0.554 176.116 175.510 0.086 0.000 1.092 65 N CA 1.323 54.429 53.050 0.093 0.000 0.833 65 N CB 1.277 39.832 38.487 0.113 0.000 1.575 65 N HN -0.172 8.196 8.380 0.144 0.098 0.476 66 H N -0.418 118.644 119.070 -0.013 0.000 2.512 66 H HA 0.051 4.609 4.556 0.003 0.000 0.279 66 H C -0.071 175.287 175.328 0.050 0.000 0.999 66 H CA 1.511 57.568 56.048 0.015 0.000 1.283 66 H CB 1.148 30.923 29.762 0.022 0.000 1.421 66 H HN -0.741 7.770 8.280 0.384 0.000 0.554 67 G N -1.411 107.503 108.800 0.190 0.000 2.599 67 G HA2 -0.182 3.839 3.960 0.101 0.000 0.440 67 G HA3 -0.182 3.843 3.960 0.108 0.000 0.440 67 G C -1.974 173.011 174.900 0.142 0.000 1.018 67 G CA -0.195 44.983 45.100 0.129 0.000 1.311 67 G HN -0.667 7.714 8.290 0.203 0.031 0.604 68 I N 0.428 121.081 120.570 0.138 0.000 4.471 68 I HA 0.100 4.335 4.170 0.108 0.000 0.326 68 I C -1.880 174.291 176.117 0.090 0.000 1.300 68 I CA -1.432 59.943 61.300 0.124 0.000 1.237 68 I CB 2.521 40.622 38.000 0.169 0.000 1.195 68 I HN -0.471 7.817 8.210 0.130 0.000 0.427 69 N N -1.008 117.744 118.700 0.087 0.000 2.385 69 N HA -0.286 4.496 4.740 0.070 0.000 0.290 69 N C -1.642 173.913 175.510 0.076 0.000 1.440 69 N CA 1.050 54.145 53.050 0.074 0.000 0.633 69 N CB -0.080 38.447 38.487 0.067 0.000 0.927 69 N HN 0.004 8.440 8.380 0.093 0.000 0.496 70 T N 0.401 115.001 114.554 0.078 0.000 3.060 70 T HA 0.092 4.492 4.350 0.082 0.000 0.367 70 T C -1.274 173.477 174.700 0.085 0.000 1.229 70 T CA -0.939 61.210 62.100 0.083 0.000 1.104 70 T CB -0.281 68.638 68.868 0.085 0.000 1.083 70 T HN 0.028 8.312 8.240 0.075 0.000 0.524 71 A N 7.444 130.321 122.820 0.095 0.000 3.154 71 A HA 0.379 4.738 4.320 0.066 0.000 0.310 71 A C -1.163 176.492 177.584 0.118 0.000 1.093 71 A CA -0.115 51.973 52.037 0.084 0.000 1.006 71 A CB 0.157 19.197 19.000 0.067 0.000 1.084 71 A HN 0.365 8.575 8.150 0.099 0.000 0.549 72 H N -0.212 118.869 119.070 0.019 0.000 2.980 72 H HA 0.136 4.701 4.556 0.015 0.000 0.367 72 H C -1.685 173.649 175.328 0.011 0.000 1.206 72 H CA 0.404 56.460 56.048 0.012 0.000 1.126 72 H CB 3.029 32.791 29.762 -0.000 0.000 1.838 72 H HN -0.421 7.904 8.280 0.162 0.052 0.552 73 K N 3.963 124.119 120.400 -0.407 0.000 2.185 73 K HA 0.212 4.544 4.320 0.020 0.000 0.269 73 K C -0.070 176.616 176.600 0.142 0.000 0.987 73 K CA -1.137 55.098 56.287 -0.087 0.000 0.865 73 K CB 0.841 33.244 32.500 -0.162 0.000 1.090 73 K HN 0.145 7.625 8.250 -1.284 0.000 0.450 74 A N 5.349 128.263 122.820 0.156 0.000 1.863 74 A HA -0.211 4.200 4.320 0.151 0.000 0.218 74 A C -0.082 177.568 177.584 0.109 0.000 1.233 74 A CA 1.765 53.880 52.037 0.131 0.000 0.655 74 A CB 0.305 19.340 19.000 0.059 0.000 0.839 74 A HN 0.468 8.683 8.150 0.109 0.000 0.454 75 R N -3.586 116.945 120.500 0.052 0.000 3.229 75 R HA -0.344 4.006 4.340 0.017 0.000 0.558 75 R C -1.545 174.763 176.300 0.014 0.000 0.879 75 R CA 0.364 56.483 56.100 0.033 0.000 1.671 75 R CB -0.561 29.766 30.300 0.046 0.000 2.047 75 R HN 0.092 8.468 8.270 0.039 -0.083 0.564 76 Q N 1.082 120.882 119.800 -0.000 0.000 2.294 76 Q HA -0.028 4.280 4.340 -0.053 0.000 0.257 76 Q C -0.561 175.441 176.000 0.003 0.000 0.955 76 Q CA -0.274 55.516 55.803 -0.023 0.000 0.936 76 Q CB 0.879 29.599 28.738 -0.030 0.000 1.188 76 Q HN 0.210 8.484 8.270 0.007 0.000 0.420 77 V N 7.199 127.100 119.914 -0.022 0.000 3.083 77 V HA -0.233 3.851 4.120 -0.060 0.000 0.303 77 V C -0.157 175.972 176.094 0.059 0.000 1.151 77 V CA 1.493 63.756 62.300 -0.061 0.000 1.275 77 V CB -0.054 31.636 31.823 -0.221 0.000 0.950 77 V HN 0.158 8.321 8.190 -0.045 0.000 0.506 78 T N -0.080 114.514 114.554 0.065 0.000 2.841 78 T HA 0.255 4.777 4.350 0.286 0.000 0.296 78 T C 0.349 175.288 174.700 0.397 0.000 1.166 78 T CA -2.457 59.775 62.100 0.221 0.000 1.007 78 T CB 2.581 71.511 68.868 0.104 0.000 1.253 78 T HN -0.290 8.059 8.240 -0.055 -0.142 0.511 79 K N 3.466 124.085 120.400 0.365 0.000 2.107 79 K HA -0.520 4.084 4.320 0.474 0.000 0.211 79 K C 1.275 178.012 176.600 0.227 0.000 1.049 79 K CA 4.374 60.859 56.287 0.331 0.000 0.927 79 K CB -0.110 32.449 32.500 0.099 0.000 0.714 79 K HN 0.540 8.929 8.250 0.231 0.000 0.452 80 E N -2.768 117.485 120.200 0.088 0.000 2.058 80 E HA -0.305 4.015 4.350 -0.050 0.000 0.194 80 E C 2.266 178.766 176.600 -0.166 0.000 0.997 80 E CA 3.215 59.590 56.400 -0.042 0.000 0.801 80 E CB -0.722 28.943 29.700 -0.058 0.000 0.746 80 E HN 0.332 8.737 8.360 0.089 0.008 0.450 81 D N -0.449 119.856 120.400 -0.158 0.000 2.178 81 D HA -0.245 3.930 4.640 -0.775 0.000 0.201 81 D C 2.417 178.554 176.300 -0.271 0.000 0.980 81 D CA 3.528 57.338 54.000 -0.316 0.000 0.842 81 D CB -0.396 40.377 40.800 -0.046 0.000 0.948 81 D HN -0.384 7.876 8.370 -0.049 0.080 0.472 82 F N -0.792 119.145 119.950 -0.022 0.000 1.999 82 F HA -0.331 4.248 4.527 0.086 0.000 0.293 82 F C 2.135 177.906 175.800 -0.047 0.000 1.173 82 F CA 3.438 61.446 58.000 0.014 0.000 1.162 82 F CB -0.030 38.975 39.000 0.007 0.000 0.981 82 F HN -0.448 7.796 8.300 0.094 0.112 0.479 83 V N -2.244 117.763 119.914 0.156 0.000 2.278 83 V HA -0.471 3.775 4.120 0.055 -0.094 0.251 83 V C 1.620 177.662 176.094 -0.088 0.000 1.062 83 V CA 3.105 65.421 62.300 0.028 0.000 1.038 83 V CB -0.493 31.331 31.823 0.003 0.000 0.646 83 V HN -0.514 7.813 8.190 0.229 0.000 0.447 84 T N 1.047 115.465 114.554 -0.226 0.000 2.452 84 T HA -0.351 3.820 4.350 -0.298 0.000 0.251 84 T C 0.643 175.112 174.700 -0.385 0.000 1.232 84 T CA 3.788 65.631 62.100 -0.428 0.000 1.226 84 T CB 0.137 68.512 68.868 -0.822 0.000 0.864 84 T HN -0.352 7.767 8.240 -0.203 -0.001 0.399 85 F N -3.123 116.761 119.950 -0.110 0.000 2.587 85 F HA -0.307 4.108 4.527 -0.187 0.000 0.327 85 F C 0.781 176.493 175.800 -0.146 0.000 1.232 85 F CA 0.800 58.703 58.000 -0.162 0.000 1.353 85 F CB -0.274 38.610 39.000 -0.194 0.000 1.156 85 F HN -0.704 6.797 8.300 -1.331 0.000 0.599 86 D N -2.355 118.023 120.400 -0.037 0.000 2.457 86 D HA 0.197 5.022 4.640 0.057 -0.151 0.254 86 D C -0.956 175.473 176.300 0.216 0.000 1.097 86 D CA 0.810 54.780 54.000 -0.050 0.000 0.870 86 D CB 3.567 44.203 40.800 -0.273 0.000 1.253 86 D HN -0.154 8.030 8.370 -0.126 0.109 0.500 87 Y N -1.247 119.132 120.300 0.131 0.000 2.921 87 Y HA 0.249 4.877 4.550 0.129 0.000 0.346 87 Y C -0.689 175.135 175.900 -0.126 0.000 1.182 87 Y CA -3.495 54.657 58.100 0.086 0.000 1.319 87 Y CB -1.756 36.870 38.460 0.277 0.000 1.403 87 Y HN -0.614 7.567 8.280 -0.165 0.000 0.554 88 I N 4.816 125.444 120.570 0.096 0.000 2.311 88 I HA 0.138 4.453 4.170 -0.172 -0.249 0.297 88 I C -1.183 174.917 176.117 -0.028 0.000 1.131 88 I CA 0.294 61.577 61.300 -0.030 0.000 1.289 88 I CB -0.893 37.151 38.000 0.075 0.000 1.446 88 I HN -0.224 8.099 8.210 0.189 0.000 0.524 89 L N 5.779 126.904 121.223 -0.163 0.000 2.347 89 L HA 1.036 5.537 4.340 0.060 -0.125 0.268 89 L C -0.616 176.355 176.870 0.169 0.000 1.019 89 L CA -2.057 52.784 54.840 0.002 0.000 0.806 89 L CB 2.821 44.854 42.059 -0.043 0.000 1.339 89 L HN -0.366 7.626 8.230 -0.398 0.000 0.463 90 C N -6.429 112.998 119.300 0.212 0.000 3.323 90 C HA 0.670 5.484 4.460 0.171 -0.251 0.324 90 C C -0.297 174.715 174.990 0.037 0.000 1.428 90 C CA -3.230 55.868 59.018 0.133 0.000 1.368 90 C CB 4.048 31.822 27.740 0.055 0.000 1.731 90 C HN 0.067 8.411 8.230 0.190 0.000 0.455 91 M N 0.846 120.404 119.600 -0.070 0.000 3.376 91 M HA 0.123 4.514 4.480 -0.149 0.000 0.218 91 M C -0.316 175.940 176.300 -0.075 0.000 1.295 91 M CA -1.392 53.833 55.300 -0.126 0.000 1.386 91 M CB -3.121 29.369 32.600 -0.184 0.000 1.205 91 M HN 0.179 8.425 8.290 -0.074 0.000 0.496 92 D N -0.026 120.355 120.400 -0.031 0.000 4.541 92 D HA -0.596 4.042 4.640 -0.004 0.000 0.209 92 D C 0.469 176.746 176.300 -0.038 0.000 0.584 92 D CA 3.457 57.443 54.000 -0.022 0.000 1.297 92 D CB -0.583 40.202 40.800 -0.024 0.000 0.807 92 D HN -0.083 8.180 8.370 -0.004 0.104 0.433 93 E N -0.603 119.562 120.200 -0.058 0.000 3.671 93 E HA -0.549 3.806 4.350 -0.084 -0.055 0.402 93 E C 0.214 176.788 176.600 -0.043 0.000 1.493 93 E CA 2.202 58.557 56.400 -0.075 0.000 1.548 93 E CB -0.826 28.806 29.700 -0.113 0.000 1.459 93 E HN -0.053 8.273 8.360 -0.057 0.000 0.351 94 S N 2.434 118.114 115.700 -0.035 0.000 3.036 94 S HA 0.086 4.550 4.470 -0.010 0.000 0.301 94 S C -0.263 174.336 174.600 -0.002 0.000 1.205 94 S CA -1.506 56.687 58.200 -0.013 0.000 0.999 94 S CB -0.847 62.349 63.200 -0.006 0.000 1.337 94 S HN -0.170 8.114 8.310 -0.044 0.000 0.515 95 N N 4.643 123.342 118.700 -0.001 0.000 2.102 95 N HA -0.410 4.333 4.740 0.005 0.000 0.279 95 N C 0.006 175.524 175.510 0.013 0.000 1.369 95 N CA -0.059 52.995 53.050 0.006 0.000 1.045 95 N CB -1.105 37.385 38.487 0.005 0.000 1.470 95 N HN -0.279 8.098 8.380 -0.005 0.000 0.481 96 L N -3.180 118.055 121.223 0.020 0.000 4.146 96 L HA -0.337 4.026 4.340 0.038 0.000 0.476 96 L C -0.126 176.758 176.870 0.024 0.000 1.127 96 L CA 0.944 55.802 54.840 0.030 0.000 0.669 96 L CB -1.408 40.672 42.059 0.035 0.000 1.517 96 L HN 0.289 8.531 8.230 0.020 0.000 0.782 97 R N -0.376 120.136 120.500 0.020 0.000 2.074 97 R HA -0.205 4.144 4.340 0.015 0.000 0.218 97 R C 1.026 177.337 176.300 0.017 0.000 1.137 97 R CA 2.600 58.711 56.100 0.017 0.000 0.998 97 R CB 0.919 31.229 30.300 0.016 0.000 0.895 97 R HN -0.460 7.828 8.270 0.019 -0.007 0.442 98 D N -1.197 119.216 120.400 0.022 0.000 2.355 98 D HA -0.102 4.545 4.640 0.012 0.000 0.233 98 D C 1.685 178.002 176.300 0.029 0.000 0.997 98 D CA 2.291 56.303 54.000 0.021 0.000 0.920 98 D CB 0.196 41.011 40.800 0.024 0.000 1.063 98 D HN -0.094 8.290 8.370 0.023 0.000 0.465 99 L N -1.801 119.460 121.223 0.064 0.000 2.064 99 L HA -0.529 3.916 4.340 0.175 0.000 0.216 99 L C 1.652 178.566 176.870 0.073 0.000 1.077 99 L CA 3.360 58.274 54.840 0.123 0.000 0.766 99 L CB -0.303 41.847 42.059 0.151 0.000 0.890 99 L HN 0.160 8.425 8.230 0.058 0.000 0.435 100 N N -3.914 114.816 118.700 0.049 0.000 2.084 100 N HA -0.384 4.384 4.740 0.046 0.000 0.190 100 N C 1.110 176.619 175.510 -0.001 0.000 1.030 100 N CA 3.415 56.484 53.050 0.032 0.000 0.849 100 N CB -0.143 38.360 38.487 0.028 0.000 1.012 100 N HN 0.212 8.610 8.380 0.047 0.010 0.423 101 R N -4.703 115.790 120.500 -0.012 0.000 2.335 101 R HA -0.039 4.280 4.340 -0.034 0.000 0.223 101 R C 0.426 176.681 176.300 -0.075 0.000 0.940 101 R CA -0.578 55.502 56.100 -0.034 0.000 1.086 101 R CB -0.764 29.524 30.300 -0.020 0.000 1.073 101 R HN -0.538 7.660 8.270 0.000 0.071 0.504 102 K N 0.254 120.591 120.400 -0.106 0.000 2.128 102 K HA -0.105 4.106 4.320 -0.182 0.000 0.202 102 K C 1.800 178.161 176.600 -0.399 0.000 1.050 102 K CA 1.983 58.130 56.287 -0.234 0.000 0.966 102 K CB -0.109 32.256 32.500 -0.224 0.000 0.759 102 K HN -0.486 7.483 8.250 -0.065 0.242 0.454 103 S N -0.684 114.812 115.700 -0.340 0.000 2.507 103 S HA -0.263 3.909 4.470 -0.496 0.000 0.235 103 S C 0.833 175.322 174.600 -0.185 0.000 0.988 103 S CA 2.889 60.904 58.200 -0.309 0.000 0.944 103 S CB -0.826 62.296 63.200 -0.129 0.000 0.762 103 S HN -0.578 7.604 8.310 -0.213 0.000 0.526 104 N N -1.121 117.493 118.700 -0.143 0.000 2.216 104 N HA -0.185 4.512 4.740 -0.071 0.000 0.183 104 N C 0.686 176.138 175.510 -0.097 0.000 1.017 104 N CA 2.477 55.472 53.050 -0.091 0.000 0.861 104 N CB 0.166 38.615 38.487 -0.065 0.000 0.986 104 N HN 0.194 8.312 8.380 -0.148 0.173 0.428 105 Q N -3.487 116.238 119.800 -0.126 0.000 2.280 105 Q HA 0.062 4.357 4.340 -0.075 0.000 0.201 105 Q C -0.510 175.413 176.000 -0.129 0.000 0.890 105 Q CA -0.588 55.152 55.803 -0.104 0.000 0.947 105 Q CB 0.651 29.337 28.738 -0.088 0.000 1.081 105 Q HN -0.675 7.500 8.270 -0.158 0.000 0.502 106 V N 2.223 122.027 119.914 -0.183 0.000 2.488 106 V HA -0.096 3.927 4.120 -0.161 0.000 0.277 106 V C -0.494 175.546 176.094 -0.090 0.000 1.046 106 V CA -1.028 61.163 62.300 -0.182 0.000 0.986 106 V CB 0.639 32.278 31.823 -0.306 0.000 0.989 106 V HN -0.947 6.918 8.190 -0.202 0.204 0.475 107 K N 9.377 129.746 120.400 -0.052 0.000 2.062 107 K HA -0.270 4.030 4.320 -0.033 0.000 0.251 107 K C -0.472 176.114 176.600 -0.024 0.000 1.113 107 K CA 0.709 56.978 56.287 -0.031 0.000 1.096 107 K CB -1.263 31.226 32.500 -0.018 0.000 1.099 107 K HN 0.347 8.570 8.250 -0.045 0.000 0.350 108 N N 2.963 121.646 118.700 -0.027 0.000 2.681 108 N HA -0.358 4.372 4.740 -0.017 0.000 0.265 108 N C -1.167 174.338 175.510 -0.009 0.000 1.157 108 N CA 0.851 53.891 53.050 -0.017 0.000 0.674 108 N CB -0.452 38.027 38.487 -0.013 0.000 0.887 108 N HN 0.066 8.419 8.380 -0.034 0.006 0.557 109 C N -0.184 119.105 119.300 -0.018 0.000 2.463 109 C HA 0.053 4.539 4.460 0.043 0.000 0.380 109 C C 0.259 175.271 174.990 0.037 0.000 1.264 109 C CA -0.112 58.910 59.018 0.007 0.000 2.161 109 C CB 1.825 29.529 27.740 -0.060 0.000 2.515 109 C HN 0.176 8.386 8.230 -0.033 0.000 0.565 110 R N 5.734 126.280 120.500 0.075 0.000 2.527 110 R HA 0.048 4.424 4.340 0.061 0.000 0.402 110 R C -1.838 174.528 176.300 0.109 0.000 0.933 110 R CA -0.639 55.502 56.100 0.069 0.000 1.171 110 R CB 0.641 30.961 30.300 0.034 0.000 1.612 110 R HN 0.253 8.674 8.270 0.114 -0.082 0.546 111 A N 1.325 124.247 122.820 0.169 0.000 2.527 111 A HA 0.003 4.536 4.320 0.172 -0.110 0.313 111 A C -0.363 177.346 177.584 0.209 0.000 1.410 111 A CA -0.733 51.428 52.037 0.208 0.000 1.060 111 A CB -0.412 18.763 19.000 0.292 0.000 1.137 111 A HN -0.336 7.931 8.150 0.196 0.000 0.542 112 K N 4.210 124.733 120.400 0.206 0.000 2.473 112 K HA -0.238 4.172 4.320 0.149 0.000 0.277 112 K C -1.014 175.693 176.600 0.178 0.000 1.052 112 K CA 0.640 57.040 56.287 0.188 0.000 1.114 112 K CB 0.688 33.321 32.500 0.223 0.000 0.869 112 K HN -0.301 8.082 8.250 0.221 0.000 0.481 113 I N 1.255 121.913 120.570 0.147 0.000 2.385 113 I HA 0.899 5.476 4.170 0.141 -0.322 0.294 113 I C 0.272 176.456 176.117 0.112 0.000 0.988 113 I CA -2.174 59.207 61.300 0.135 0.000 1.265 113 I CB 0.100 38.180 38.000 0.134 0.000 1.388 113 I HN 0.050 8.337 8.210 0.127 0.000 0.480 114 E N 3.793 124.057 120.200 0.106 0.000 2.402 114 E HA 0.215 4.617 4.350 0.086 0.000 0.270 114 E C -2.234 174.430 176.600 0.107 0.000 1.131 114 E CA -0.903 55.559 56.400 0.104 0.000 0.884 114 E CB 4.715 34.493 29.700 0.130 0.000 1.564 114 E HN -0.056 8.366 8.360 0.102 0.000 0.456 115 L N -3.589 117.697 121.223 0.105 0.000 2.388 115 L HA 0.584 5.221 4.340 0.130 -0.219 0.264 115 L C -1.246 175.700 176.870 0.127 0.000 0.998 115 L CA -1.480 53.422 54.840 0.105 0.000 0.817 115 L CB 2.461 44.550 42.059 0.051 0.000 1.338 115 L HN 0.022 8.308 8.230 0.093 0.000 0.414 116 L N 0.242 121.562 121.223 0.163 0.000 2.558 116 L HA -0.217 4.364 4.340 0.401 0.000 0.301 116 L C 0.028 176.904 176.870 0.009 0.000 1.267 116 L CA 2.204 57.157 54.840 0.189 0.000 0.854 116 L CB 0.460 42.586 42.059 0.112 0.000 1.103 116 L HN -0.244 8.079 8.230 0.155 0.000 0.522 117 G N 0.417 109.122 108.800 -0.159 0.000 2.827 117 G HA2 0.230 4.107 3.960 -0.138 0.000 0.202 117 G HA3 0.230 4.010 3.960 -0.300 0.000 0.202 117 G C -2.254 172.435 174.900 -0.351 0.000 1.185 117 G CA -0.223 44.721 45.100 -0.259 0.000 0.920 117 G HN -0.331 7.847 8.290 -0.186 0.000 0.550 118 S N 0.888 116.376 115.700 -0.353 0.000 2.400 118 S HA 0.137 4.524 4.470 -0.139 0.000 0.295 118 S C -1.033 173.378 174.600 -0.314 0.000 1.113 118 S CA 0.148 58.207 58.200 -0.235 0.000 1.064 118 S CB 0.383 63.503 63.200 -0.134 0.000 0.990 118 S HN 0.024 8.145 8.310 -0.315 0.000 0.502 119 Y N 6.471 126.783 120.300 0.021 0.000 2.837 119 Y HA -0.013 4.543 4.550 0.010 0.000 0.212 119 Y C 0.564 176.461 175.900 -0.006 0.000 0.997 119 Y CA 0.827 58.935 58.100 0.014 0.000 1.530 119 Y CB 0.534 39.016 38.460 0.035 0.000 1.272 119 Y HN 0.027 8.328 8.280 0.035 0.000 0.480 120 D N -0.922 119.595 120.400 0.195 0.000 2.077 120 D HA -0.111 4.570 4.640 0.068 0.000 0.193 120 D C -0.420 175.910 176.300 0.050 0.000 0.989 120 D CA 2.030 56.080 54.000 0.083 0.000 0.831 120 D CB -0.491 40.340 40.800 0.052 0.000 0.979 120 D HN 0.032 8.551 8.370 0.248 0.000 0.449 121 P HA 0.092 4.519 4.420 0.011 0.000 0.312 121 P C -1.753 175.550 177.300 0.005 0.000 1.307 121 P CA 0.062 63.170 63.100 0.014 0.000 0.738 121 P CB 0.735 32.439 31.700 0.006 0.000 1.422 122 Q N -3.821 115.975 119.800 -0.007 0.000 2.141 122 Q HA 0.169 4.495 4.340 -0.023 0.000 0.295 122 Q C -1.666 174.320 176.000 -0.023 0.000 0.870 122 Q CA -0.312 55.481 55.803 -0.016 0.000 1.096 122 Q CB 1.134 29.866 28.738 -0.010 0.000 1.288 122 Q HN 0.050 8.316 8.270 -0.007 0.000 0.418 123 K N -0.925 119.459 120.400 -0.026 0.000 2.221 123 K HA 0.253 4.559 4.320 -0.024 0.000 0.243 123 K C -0.520 176.057 176.600 -0.038 0.000 0.968 123 K CA -1.221 55.049 56.287 -0.027 0.000 0.846 123 K CB 1.074 33.560 32.500 -0.022 0.000 1.141 123 K HN -0.586 7.648 8.250 -0.026 0.000 0.434 124 Q N -0.043 119.737 119.800 -0.033 0.000 2.678 124 Q HA 0.004 4.314 4.340 -0.050 0.000 0.222 124 Q C -1.513 174.467 176.000 -0.034 0.000 1.281 124 Q CA -0.448 55.332 55.803 -0.038 0.000 0.994 124 Q CB -1.550 27.170 28.738 -0.030 0.000 1.452 124 Q HN 0.293 8.547 8.270 -0.027 0.000 0.570 125 L N 5.819 127.018 121.223 -0.040 0.000 2.276 125 L HA 0.297 4.621 4.340 -0.027 0.000 0.286 125 L C -1.968 174.882 176.870 -0.033 0.000 1.024 125 L CA -0.109 54.712 54.840 -0.032 0.000 0.826 125 L CB 0.869 42.909 42.059 -0.032 0.000 1.211 125 L HN -0.348 7.826 8.230 -0.050 0.026 0.422 126 I N 3.839 124.395 120.570 -0.023 0.000 2.740 126 I HA 0.278 4.432 4.170 -0.026 0.000 0.303 126 I C -0.785 175.329 176.117 -0.005 0.000 1.044 126 I CA -1.989 59.300 61.300 -0.019 0.000 1.064 126 I CB 4.025 42.014 38.000 -0.018 0.000 1.249 126 I HN 0.282 8.481 8.210 -0.018 0.000 0.433 127 I N 5.100 125.667 120.570 -0.006 0.000 2.320 127 I HA 0.066 4.271 4.170 0.058 0.000 0.283 127 I C -0.514 175.605 176.117 0.003 0.000 1.086 127 I CA -2.009 59.302 61.300 0.018 0.000 1.539 127 I CB -2.844 35.153 38.000 -0.005 0.000 1.504 127 I HN 0.433 8.632 8.210 -0.018 0.000 0.661 128 E N 3.648 123.856 120.200 0.013 0.000 2.422 128 E HA 0.031 4.476 4.350 -0.016 -0.104 0.267 128 E C -1.199 175.407 176.600 0.009 0.000 1.466 128 E CA -0.059 56.342 56.400 0.001 0.000 1.767 128 E CB -0.898 28.805 29.700 0.005 0.000 1.471 128 E HN -0.356 7.960 8.360 0.021 0.057 0.446 129 D N -0.465 119.933 120.400 -0.003 0.000 2.619 129 D HA 0.315 4.961 4.640 0.010 0.000 0.241 129 D C -1.045 175.156 176.300 -0.165 0.000 1.087 129 D CA -2.986 51.005 54.000 -0.014 0.000 0.851 129 D CB 2.331 43.220 40.800 0.148 0.000 1.474 129 D HN -0.626 7.632 8.370 -0.017 0.102 0.478 130 P HA -0.036 4.258 4.420 -0.211 0.000 0.217 130 P C -1.518 175.555 177.300 -0.377 0.000 1.154 130 P CA 0.986 63.974 63.100 -0.187 0.000 0.841 130 P CB 0.716 32.395 31.700 -0.035 0.000 0.788 131 Y N -5.771 114.328 120.300 -0.335 0.000 2.818 131 Y HA 0.041 4.138 4.550 -0.755 0.000 0.341 131 Y C -1.778 173.804 175.900 -0.531 0.000 1.283 131 Y CA 0.025 57.818 58.100 -0.511 0.000 1.075 131 Y CB 1.763 40.101 38.460 -0.203 0.000 1.370 131 Y HN -0.520 7.675 8.280 -0.141 0.000 0.448 132 Y N 0.594 121.089 120.300 0.325 0.000 2.641 132 Y HA 0.204 4.825 4.550 0.119 0.000 0.248 132 Y C -0.021 175.951 175.900 0.120 0.000 1.170 132 Y CA -1.094 57.099 58.100 0.156 0.000 1.201 132 Y CB 0.406 38.933 38.460 0.112 0.000 1.232 132 Y HN 0.188 8.604 8.280 0.227 0.000 0.537 133 G N 1.101 110.004 108.800 0.172 0.000 2.848 133 G HA2 -0.342 3.631 3.960 0.021 0.000 0.246 133 G HA3 -0.342 3.686 3.960 0.113 0.000 0.246 133 G C -0.599 174.341 174.900 0.067 0.000 1.374 133 G CA 0.651 45.800 45.100 0.082 0.000 0.982 133 G HN -0.339 7.972 8.290 0.129 0.057 0.563 134 N N 0.381 119.161 118.700 0.133 0.000 2.378 134 N HA 0.026 4.973 4.740 0.345 0.000 0.317 134 N C -2.429 173.158 175.510 0.129 0.000 0.705 134 N CA 0.360 53.507 53.050 0.161 0.000 0.671 134 N CB 1.178 39.673 38.487 0.014 0.000 2.307 134 N HN 0.210 8.669 8.380 0.132 0.000 1.211 135 D N -0.076 120.363 120.400 0.065 0.000 2.268 135 D HA 0.226 4.873 4.640 0.011 0.000 0.249 135 D C -0.349 175.995 176.300 0.073 0.000 1.008 135 D CA -0.194 53.828 54.000 0.036 0.000 0.939 135 D CB 0.342 41.141 40.800 -0.001 0.000 1.170 135 D HN -0.302 8.100 8.370 0.054 0.000 0.468 136 A N 0.520 123.376 122.820 0.060 0.000 3.172 136 A HA -0.261 4.085 4.320 0.043 0.000 0.263 136 A C -1.449 176.185 177.584 0.083 0.000 1.215 136 A CA 1.022 53.094 52.037 0.058 0.000 1.065 136 A CB -0.686 18.342 19.000 0.048 0.000 1.148 136 A HN 0.437 8.611 8.150 0.040 0.000 0.904 137 D N -6.073 114.411 120.400 0.140 0.000 2.530 137 D HA 0.089 4.793 4.640 0.107 0.000 0.193 137 D C -2.454 174.039 176.300 0.321 0.000 1.243 137 D CA -0.084 54.011 54.000 0.159 0.000 0.803 137 D CB 0.851 41.719 40.800 0.114 0.000 1.955 137 D HN -0.798 7.595 8.370 0.163 0.075 0.529 138 F N 0.756 120.737 119.950 0.052 0.000 1.753 138 F HA -0.002 4.600 4.527 0.125 0.000 0.316 138 F C -0.458 175.381 175.800 0.065 0.000 1.113 138 F CA 2.093 60.139 58.000 0.076 0.000 1.244 138 F CB 2.803 41.832 39.000 0.049 0.000 1.722 138 F HN 0.001 8.417 8.300 0.194 0.000 0.357 139 E N -0.501 119.826 120.200 0.212 0.000 2.204 139 E HA -0.182 4.215 4.350 0.080 0.000 0.194 139 E C 0.999 177.643 176.600 0.075 0.000 0.989 139 E CA 3.045 59.503 56.400 0.096 0.000 0.824 139 E CB -0.897 28.831 29.700 0.046 0.000 0.756 139 E HN 0.381 8.886 8.360 0.241 0.000 0.477 140 T N 1.153 115.731 114.554 0.039 0.000 2.746 140 T HA -0.234 4.121 4.350 0.007 0.000 0.267 140 T C 1.702 176.385 174.700 -0.028 0.000 1.039 140 T CA 3.932 66.028 62.100 -0.007 0.000 1.142 140 T CB -0.687 68.147 68.868 -0.057 0.000 0.866 140 T HN 0.005 8.252 8.240 0.052 0.024 0.444 141 V N 1.336 121.221 119.914 -0.049 0.000 2.237 141 V HA -0.409 3.673 4.120 -0.065 0.000 0.245 141 V C 1.198 177.269 176.094 -0.038 0.000 1.046 141 V CA 3.657 65.925 62.300 -0.053 0.000 1.007 141 V CB -0.430 31.366 31.823 -0.046 0.000 0.638 141 V HN -0.648 7.511 8.190 -0.052 0.000 0.445 142 Y N -0.470 119.741 120.300 -0.149 0.000 2.181 142 Y HA -0.631 3.841 4.550 -0.130 0.000 0.284 142 Y C 1.759 177.591 175.900 -0.114 0.000 1.179 142 Y CA 3.489 61.511 58.100 -0.129 0.000 1.179 142 Y CB -0.178 38.212 38.460 -0.115 0.000 0.973 142 Y HN -0.843 7.469 8.280 0.053 0.000 0.519 143 Q N -3.581 116.290 119.800 0.118 0.000 2.119 143 Q HA -0.300 4.037 4.340 -0.005 0.000 0.201 143 Q C 3.034 178.965 176.000 -0.115 0.000 0.972 143 Q CA 3.097 58.908 55.803 0.013 0.000 0.847 143 Q CB -0.240 28.541 28.738 0.071 0.000 0.903 143 Q HN -0.352 7.934 8.270 0.193 0.100 0.433 144 Q N -0.434 119.303 119.800 -0.104 0.000 2.437 144 Q HA -0.197 4.089 4.340 -0.091 0.000 0.210 144 Q C 2.095 177.996 176.000 -0.165 0.000 0.972 144 Q CA 2.419 58.154 55.803 -0.112 0.000 0.903 144 Q CB -0.336 28.346 28.738 -0.094 0.000 0.967 144 Q HN -0.188 7.940 8.270 -0.075 0.098 0.486 145 C N -1.892 117.261 119.300 -0.245 0.000 2.594 145 C HA -0.070 4.223 4.460 -0.279 0.000 0.265 145 C C 1.510 176.316 174.990 -0.306 0.000 1.351 145 C CA 0.512 59.348 59.018 -0.303 0.000 1.744 145 C CB -0.791 26.734 27.740 -0.358 0.000 1.890 145 C HN -0.213 7.666 8.230 -0.268 0.189 0.551 146 V N 2.346 122.076 119.914 -0.308 0.000 2.220 146 V HA -0.418 3.529 4.120 -0.289 0.000 0.246 146 V C 1.960 177.954 176.094 -0.165 0.000 1.049 146 V CA 4.548 66.700 62.300 -0.247 0.000 1.003 146 V CB -0.438 31.274 31.823 -0.185 0.000 0.634 146 V HN -0.206 7.625 8.190 -0.306 0.176 0.444 147 R N -3.013 117.417 120.500 -0.117 0.000 2.235 147 R HA -0.165 4.168 4.340 -0.083 -0.042 0.213 147 R C 2.100 178.385 176.300 -0.025 0.000 1.059 147 R CA 2.385 58.446 56.100 -0.064 0.000 0.997 147 R CB -1.034 29.254 30.300 -0.020 0.000 0.884 147 R HN 0.031 8.233 8.270 -0.114 0.000 0.462 148 C N -2.635 116.618 119.300 -0.078 0.000 2.398 148 C HA -0.352 4.101 4.460 -0.011 0.000 0.279 148 C C 0.496 175.537 174.990 0.085 0.000 1.250 148 C CA 3.341 62.302 59.018 -0.095 0.000 1.786 148 C CB 0.042 27.579 27.740 -0.338 0.000 2.018 148 C HN -0.145 7.863 8.230 -0.130 0.143 0.494 149 C N -5.604 113.733 119.300 0.062 0.000 2.800 149 C HA 0.225 5.039 4.460 0.589 0.000 0.379 149 C C 0.637 175.446 174.990 -0.301 0.000 1.304 149 C CA -0.902 58.209 59.018 0.155 0.000 1.960 149 C CB 1.096 28.941 27.740 0.175 0.000 2.599 149 C HN -0.781 7.383 8.230 -0.067 0.026 0.578 150 R N 1.676 122.018 120.500 -0.263 0.000 2.052 150 R HA -0.301 3.765 4.340 -0.458 0.000 0.226 150 R C 1.011 177.193 176.300 -0.197 0.000 1.145 150 R CA 3.497 59.418 56.100 -0.298 0.000 0.952 150 R CB 0.037 30.213 30.300 -0.205 0.000 0.847 150 R HN -0.431 7.664 8.270 -0.179 0.067 0.431 151 A N -1.766 121.002 122.820 -0.087 0.000 1.986 151 A HA -0.221 4.242 4.320 -0.050 -0.174 0.220 151 A C 2.109 179.567 177.584 -0.210 0.000 1.171 151 A CA 2.684 54.700 52.037 -0.035 0.000 0.640 151 A CB -0.696 18.377 19.000 0.122 0.000 0.811 151 A HN -0.522 7.472 8.150 -0.060 0.119 0.451 152 F N -2.476 117.224 119.950 -0.416 0.000 2.416 152 F HA -0.159 3.357 4.527 -1.685 0.000 0.296 152 F C 0.269 175.783 175.800 -0.476 0.000 1.099 152 F CA 1.932 59.462 58.000 -0.784 0.000 1.427 152 F CB 0.917 39.700 39.000 -0.362 0.000 1.079 152 F HN -0.797 7.503 8.300 0.042 0.025 0.536 153 L N 0.150 121.114 121.223 -0.432 0.000 2.362 153 L HA -0.292 3.748 4.340 -0.501 0.000 0.219 153 L C 0.793 177.441 176.870 -0.370 0.000 1.134 153 L CA 2.293 56.840 54.840 -0.488 0.000 0.807 153 L CB -0.326 41.365 42.059 -0.613 0.000 0.927 153 L HN -0.667 7.192 8.230 -0.269 0.210 0.447 154 E N -1.656 118.327 120.200 -0.361 0.000 2.046 154 E HA -0.319 3.938 4.350 -0.155 0.000 0.190 154 E C 3.134 179.583 176.600 -0.252 0.000 0.982 154 E CA 3.233 59.496 56.400 -0.229 0.000 0.800 154 E CB -0.799 28.801 29.700 -0.166 0.000 0.756 154 E HN -0.438 7.532 8.360 -0.390 0.155 0.449 155 K N -1.203 118.951 120.400 -0.410 0.000 2.026 155 K HA -0.183 4.023 4.320 -0.191 0.000 0.208 155 K C 1.826 178.223 176.600 -0.338 0.000 1.048 155 K CA 2.163 58.242 56.287 -0.346 0.000 0.929 155 K CB 0.106 32.350 32.500 -0.427 0.000 0.713 155 K HN -0.511 7.391 8.250 -0.579 0.000 0.439 156 V N -8.894 110.720 119.914 -0.499 0.000 3.252 156 V HA 0.146 4.185 4.120 -0.136 0.000 0.350 156 V C 0.420 176.611 176.094 0.161 0.000 1.329 156 V CA -2.063 60.135 62.300 -0.170 0.000 1.258 156 V CB -1.272 30.469 31.823 -0.136 0.000 1.208 156 V HN -0.613 7.080 8.190 -0.827 0.000 0.462 157 R N 0.000 120.517 120.500 0.029 0.000 2.786 157 R HA 0.000 4.509 4.340 0.226 -0.033 0.208 157 R CA 0.000 56.176 56.100 0.126 0.000 0.921 157 R CB 0.000 30.309 30.300 0.015 0.000 0.687 157 R HN 0.000 7.996 8.270 -0.104 0.212 0.535