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 2hji_1_A DATA FIRST_RESID 1 DATA SEQUENCE SALTIFSVKD PQNSLWHSTN AEEIQQQLNA KGVRFERWQA DRDLGAAPTA DATA SEQUENCE ETVIAAYQHA IDKLVAEKGY QSWDVISLRA DNPQKEALRE KFLNEHTHGE DATA SEQUENCE DEVRFFVEGA GLFCLHIGDE VFQVLCEKND LISVPAHTPH WFDMGSEPNF DATA SEQUENCE TAIRIF 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 S HA 0.000 4.587 4.470 0.195 0.000 0.327 1 S C 0.000 174.689 174.600 0.149 0.000 1.055 1 S CA 0.000 58.302 58.200 0.169 0.000 1.107 1 S CB 0.000 63.283 63.200 0.139 0.000 0.593 2 A N -0.212 122.705 122.820 0.162 0.000 2.594 2 A HA 0.420 4.862 4.320 0.203 0.000 0.295 2 A C -3.186 174.537 177.584 0.232 0.000 1.071 2 A CA -0.124 52.043 52.037 0.218 0.000 0.685 2 A CB 3.249 22.412 19.000 0.272 0.000 1.285 2 A HN -0.472 7.773 8.150 0.157 0.000 0.405 3 L N 0.615 122.042 121.223 0.340 0.000 2.436 3 L HA 0.547 5.147 4.340 0.251 -0.110 0.268 3 L C -1.829 175.353 176.870 0.520 0.000 0.974 3 L CA -0.500 54.556 54.840 0.361 0.000 0.826 3 L CB 4.436 46.707 42.059 0.353 0.000 1.291 3 L HN -0.149 8.329 8.230 0.413 0.000 0.406 4 T N 7.412 122.161 114.554 0.325 0.000 2.848 4 T HA 0.617 5.419 4.350 0.493 -0.156 0.285 4 T C -1.249 173.499 174.700 0.079 0.000 0.995 4 T CA -0.844 61.434 62.100 0.296 0.000 0.970 4 T CB 2.076 71.019 68.868 0.125 0.000 0.976 4 T HN -0.023 8.358 8.240 0.235 0.000 0.441 5 I N 4.797 125.411 120.570 0.073 0.000 2.529 5 I HA 0.407 4.077 4.170 -1.109 -0.165 0.284 5 I C -1.995 173.940 176.117 -0.304 0.000 1.088 5 I CA -0.499 60.456 61.300 -0.575 0.000 1.062 5 I CB 1.810 39.380 38.000 -0.716 0.000 1.218 5 I HN 0.457 8.924 8.210 0.428 0.000 0.442 6 F N 3.665 123.499 119.950 -0.193 0.000 2.639 6 F HA 0.537 5.042 4.527 -0.036 0.000 0.339 6 F C -1.588 174.144 175.800 -0.114 0.000 1.071 6 F CA -2.656 55.291 58.000 -0.088 0.000 0.994 6 F CB 1.538 40.514 39.000 -0.041 0.000 1.341 6 F HN -0.471 6.601 8.300 -2.047 0.000 0.498 7 S N -0.929 114.864 115.700 0.155 0.000 2.592 7 S HA 0.063 4.514 4.470 -0.033 0.000 0.271 7 S C 1.512 176.188 174.600 0.126 0.000 1.326 7 S CA 0.545 58.781 58.200 0.060 0.000 1.024 7 S CB 1.087 64.324 63.200 0.062 0.000 0.921 7 S HN 0.151 8.596 8.310 0.225 0.000 0.527 8 V N 5.266 125.216 119.914 0.059 0.000 2.688 8 V HA -0.299 3.907 4.120 0.144 0.000 0.256 8 V C 0.488 176.653 176.094 0.117 0.000 1.084 8 V CA 2.351 64.712 62.300 0.102 0.000 1.103 8 V CB 0.302 32.163 31.823 0.064 0.000 0.688 8 V HN 0.682 8.878 8.190 0.010 0.000 0.480 9 K N -3.906 116.549 120.400 0.091 0.000 2.314 9 K HA -0.021 4.335 4.320 0.061 0.000 0.198 9 K C -0.310 176.331 176.600 0.069 0.000 1.045 9 K CA 0.871 57.199 56.287 0.068 0.000 0.988 9 K CB 0.180 32.708 32.500 0.046 0.000 0.783 9 K HN 0.045 8.292 8.250 0.080 0.051 0.484 10 D N -1.393 119.069 120.400 0.104 0.000 2.460 10 D HA 0.370 5.014 4.640 0.007 0.000 0.268 10 D C -1.662 174.650 176.300 0.021 0.000 1.153 10 D CA -2.546 51.486 54.000 0.053 0.000 0.929 10 D CB 0.750 41.585 40.800 0.057 0.000 1.015 10 D HN -0.514 7.779 8.370 0.144 0.164 0.502 11 P HA -0.014 4.385 4.420 -0.035 0.000 0.219 11 P C 0.495 177.451 177.300 -0.573 0.000 1.154 11 P CA 1.281 64.269 63.100 -0.186 0.000 0.826 11 P CB 0.984 32.699 31.700 0.026 0.000 0.795 12 Q N -2.298 117.303 119.800 -0.332 0.000 2.402 12 Q HA -0.003 4.133 4.340 -0.340 0.000 0.206 12 Q C 0.018 175.835 176.000 -0.305 0.000 0.919 12 Q CA 1.318 56.941 55.803 -0.300 0.000 0.923 12 Q CB -0.133 28.511 28.738 -0.157 0.000 1.048 12 Q HN 0.301 8.449 8.270 -0.202 0.000 0.515 13 N N 0.150 118.682 118.700 -0.280 0.000 3.298 13 N HA 0.044 4.699 4.740 -0.142 0.000 0.292 13 N C -1.552 173.841 175.510 -0.194 0.000 1.271 13 N CA -0.482 52.463 53.050 -0.176 0.000 1.184 13 N CB -0.711 37.726 38.487 -0.083 0.000 1.452 13 N HN -0.186 8.000 8.380 -0.264 0.035 0.534 14 S N 0.840 116.367 115.700 -0.288 0.000 2.946 14 S HA -0.254 4.137 4.470 -0.132 0.000 0.349 14 S C -0.335 174.310 174.600 0.073 0.000 1.189 14 S CA 1.403 59.529 58.200 -0.123 0.000 1.285 14 S CB -0.651 62.490 63.200 -0.097 0.000 1.010 14 S HN -0.484 7.572 8.310 -0.330 0.056 0.538 15 L N 2.931 124.264 121.223 0.183 0.000 2.013 15 L HA -0.066 4.330 4.340 0.093 0.000 0.204 15 L C 0.600 177.591 176.870 0.201 0.000 1.081 15 L CA 1.664 56.601 54.840 0.161 0.000 0.751 15 L CB 0.201 42.365 42.059 0.176 0.000 0.901 15 L HN -0.395 8.005 8.230 0.283 0.000 0.440 16 W N 0.108 121.467 121.300 0.097 0.000 2.358 16 W HA -0.064 4.640 4.660 0.074 0.000 0.307 16 W C -2.222 174.397 176.519 0.166 0.000 1.203 16 W CA 0.242 57.639 57.345 0.086 0.000 1.279 16 W CB 0.772 30.249 29.460 0.028 0.000 1.264 16 W HN -0.791 7.636 8.180 0.412 0.000 0.474 17 H N 8.924 127.652 119.070 -0.570 0.000 2.966 17 H HA 0.749 5.378 4.556 -0.159 -0.168 0.347 17 H C -1.310 173.521 175.328 -0.829 0.000 1.048 17 H CA -0.719 55.056 56.048 -0.455 0.000 1.295 17 H CB 2.427 32.099 29.762 -0.151 0.000 1.744 17 H HN 0.155 8.035 8.280 -0.666 0.000 0.513 18 S N 5.943 121.111 115.700 -0.886 0.000 2.547 18 S HA 0.179 4.193 4.470 -0.760 0.000 0.270 18 S C -2.318 172.121 174.600 -0.268 0.000 1.150 18 S CA 0.266 58.022 58.200 -0.740 0.000 0.850 18 S CB 3.064 65.794 63.200 -0.783 0.000 1.118 18 S HN 0.271 8.461 8.310 -0.201 0.000 0.461 19 T N 1.750 116.185 114.554 -0.197 0.000 3.068 19 T HA 0.232 4.621 4.350 0.065 0.000 0.364 19 T C -2.195 172.509 174.700 0.008 0.000 1.161 19 T CA -0.881 61.209 62.100 -0.018 0.000 1.155 19 T CB -0.799 68.061 68.868 -0.014 0.000 1.060 19 T HN 0.152 8.236 8.240 -0.260 0.000 0.513 20 N N 6.701 125.433 118.700 0.053 0.000 2.329 20 N HA 0.184 4.954 4.740 0.049 0.000 0.282 20 N C -0.772 174.791 175.510 0.088 0.000 1.198 20 N CA -1.078 52.007 53.050 0.059 0.000 0.790 20 N CB 3.123 41.638 38.487 0.046 0.000 1.579 20 N HN -0.296 8.137 8.380 0.087 0.000 0.475 21 A N 1.883 124.759 122.820 0.093 0.000 1.845 21 A HA -0.362 4.059 4.320 0.168 0.000 0.215 21 A C 1.711 179.361 177.584 0.110 0.000 1.195 21 A CA 3.633 55.745 52.037 0.124 0.000 0.616 21 A CB -0.472 18.593 19.000 0.108 0.000 0.832 21 A HN 0.653 8.849 8.150 0.078 0.000 0.443 22 E N -2.006 118.245 120.200 0.085 0.000 2.204 22 E HA -0.265 4.131 4.350 0.076 0.000 0.195 22 E C 2.047 178.695 176.600 0.080 0.000 0.990 22 E CA 2.932 59.376 56.400 0.075 0.000 0.821 22 E CB -0.381 29.355 29.700 0.059 0.000 0.750 22 E HN 0.437 8.841 8.360 0.074 0.000 0.477 23 E N -1.147 119.113 120.200 0.099 0.000 2.046 23 E HA -0.223 4.217 4.350 0.149 0.000 0.190 23 E C 2.369 179.046 176.600 0.128 0.000 0.982 23 E CA 3.079 59.571 56.400 0.152 0.000 0.800 23 E CB -0.458 29.367 29.700 0.209 0.000 0.756 23 E HN 0.123 8.436 8.360 0.093 0.103 0.449 24 I N 0.435 121.053 120.570 0.081 0.000 2.226 24 I HA -0.358 3.997 4.170 0.006 -0.181 0.245 24 I C 2.450 178.486 176.117 -0.135 0.000 1.100 24 I CA 3.871 65.140 61.300 -0.051 0.000 1.374 24 I CB -0.195 37.703 38.000 -0.170 0.000 1.057 24 I HN 0.220 8.483 8.210 0.089 0.000 0.413 25 Q N -1.376 118.403 119.800 -0.035 0.000 2.079 25 Q HA -0.419 3.931 4.340 0.018 0.000 0.200 25 Q C 2.825 178.828 176.000 0.005 0.000 0.974 25 Q CA 3.788 59.607 55.803 0.027 0.000 0.840 25 Q CB -0.271 28.538 28.738 0.119 0.000 0.898 25 Q HN -0.120 8.166 8.270 0.028 0.000 0.430 26 Q N -0.306 119.499 119.800 0.009 0.000 2.084 26 Q HA -0.374 3.966 4.340 0.000 0.000 0.202 26 Q C 2.872 178.841 176.000 -0.052 0.000 0.978 26 Q CA 3.290 59.089 55.803 -0.007 0.000 0.844 26 Q CB -0.180 28.564 28.738 0.010 0.000 0.898 26 Q HN -0.055 8.232 8.270 0.029 0.000 0.426 27 Q N -0.567 119.181 119.800 -0.087 0.000 2.123 27 Q HA -0.260 3.976 4.340 -0.174 0.000 0.199 27 Q C 2.608 178.540 176.000 -0.113 0.000 0.966 27 Q CA 3.151 58.863 55.803 -0.152 0.000 0.845 27 Q CB -0.058 28.533 28.738 -0.245 0.000 0.907 27 Q HN -0.491 7.742 8.270 -0.062 0.000 0.439 28 L N -1.134 120.024 121.223 -0.109 0.000 2.023 28 L HA -0.380 3.876 4.340 -0.139 0.000 0.205 28 L C 2.036 178.870 176.870 -0.060 0.000 1.073 28 L CA 2.933 57.710 54.840 -0.106 0.000 0.745 28 L CB -0.263 41.723 42.059 -0.121 0.000 0.900 28 L HN -0.083 8.079 8.230 -0.114 0.000 0.435 29 N N -0.798 117.889 118.700 -0.022 0.000 2.223 29 N HA -0.268 4.621 4.740 0.006 -0.145 0.185 29 N C 2.523 178.018 175.510 -0.025 0.000 1.016 29 N CA 3.076 56.124 53.050 -0.004 0.000 0.863 29 N CB 0.087 38.585 38.487 0.018 0.000 0.983 29 N HN 0.204 8.575 8.380 -0.016 0.000 0.429 30 A N 0.108 122.905 122.820 -0.040 0.000 2.131 30 A HA -0.107 4.194 4.320 -0.031 0.000 0.220 30 A C 0.798 178.351 177.584 -0.052 0.000 1.158 30 A CA 2.411 54.422 52.037 -0.044 0.000 0.665 30 A CB -0.399 18.565 19.000 -0.060 0.000 0.795 30 A HN -0.170 7.938 8.150 -0.045 0.016 0.460 31 K N -3.334 117.024 120.400 -0.070 0.000 2.399 31 K HA 0.078 4.357 4.320 -0.069 0.000 0.204 31 K C -0.533 176.024 176.600 -0.072 0.000 1.023 31 K CA -0.843 55.392 56.287 -0.087 0.000 1.127 31 K CB 0.433 32.837 32.500 -0.160 0.000 0.856 31 K HN -0.413 7.609 8.250 -0.074 0.183 0.514 32 G N -1.075 107.698 108.800 -0.045 0.000 2.137 32 G HA2 -0.368 3.586 3.960 -0.010 0.000 0.237 32 G HA3 -0.368 3.578 3.960 -0.024 0.000 0.237 32 G C -0.811 174.075 174.900 -0.023 0.000 1.002 32 G CA 0.396 45.482 45.100 -0.024 0.000 0.702 32 G HN -0.035 8.024 8.290 -0.039 0.208 0.515 33 V N -0.013 119.884 119.914 -0.028 0.000 2.435 33 V HA 0.082 4.201 4.120 -0.002 0.000 0.290 33 V C -0.728 175.399 176.094 0.056 0.000 1.030 33 V CA -0.460 61.838 62.300 -0.004 0.000 0.881 33 V CB 1.566 33.362 31.823 -0.046 0.000 0.983 33 V HN -0.097 7.958 8.190 -0.038 0.112 0.445 34 R N 4.748 125.300 120.500 0.088 0.000 2.500 34 R HA 0.168 4.577 4.340 0.115 0.000 0.275 34 R C -1.147 175.306 176.300 0.254 0.000 1.051 34 R CA -1.358 54.819 56.100 0.129 0.000 1.088 34 R CB 1.274 31.631 30.300 0.095 0.000 1.063 34 R HN 0.019 8.331 8.270 0.069 0.000 0.511 35 F N 2.185 122.159 119.950 0.041 0.000 2.615 35 F HA 0.136 4.711 4.527 0.081 0.000 0.312 35 F C -2.218 173.620 175.800 0.063 0.000 1.119 35 F CA -0.778 57.260 58.000 0.063 0.000 0.979 35 F CB 4.035 43.067 39.000 0.054 0.000 1.266 35 F HN 0.277 8.707 8.300 0.215 0.000 0.444 36 E N 2.616 122.518 120.200 -0.497 0.000 2.445 36 E HA 0.296 4.516 4.350 -0.218 0.000 0.279 36 E C -2.431 173.920 176.600 -0.414 0.000 1.018 36 E CA -1.828 54.373 56.400 -0.331 0.000 0.816 36 E CB 4.579 34.125 29.700 -0.256 0.000 1.356 36 E HN 0.069 7.886 8.360 -0.906 0.000 0.462 37 R N -0.430 119.867 120.500 -0.338 0.000 2.310 37 R HA 0.133 4.498 4.340 -0.115 -0.095 0.324 37 R C -1.161 174.973 176.300 -0.276 0.000 0.955 37 R CA -0.612 55.373 56.100 -0.193 0.000 0.830 37 R CB 0.890 31.130 30.300 -0.100 0.000 1.154 37 R HN 0.310 8.366 8.270 -0.358 0.000 0.458 38 W N 3.205 124.311 121.300 -0.324 0.000 2.578 38 W HA 0.185 4.683 4.660 -0.269 0.000 0.346 38 W C -0.402 176.033 176.519 -0.139 0.000 1.075 38 W CA -1.322 55.810 57.345 -0.355 0.000 1.233 38 W CB 1.314 30.246 29.460 -0.879 0.000 1.358 38 W HN -0.008 8.298 8.180 0.209 0.000 0.574 39 Q N 0.175 120.078 119.800 0.171 0.000 2.331 39 Q HA 0.100 4.542 4.340 0.170 0.000 0.257 39 Q C -0.166 176.027 176.000 0.321 0.000 0.957 39 Q CA -0.627 55.291 55.803 0.193 0.000 0.923 39 Q CB 0.860 29.671 28.738 0.121 0.000 1.212 39 Q HN 0.242 8.600 8.270 0.146 0.000 0.443 40 A N 6.523 129.546 122.820 0.339 0.000 3.091 40 A HA 0.074 4.778 4.320 0.640 0.000 0.264 40 A C -0.793 176.968 177.584 0.295 0.000 1.673 40 A CA -0.359 51.930 52.037 0.421 0.000 1.362 40 A CB -1.221 17.973 19.000 0.323 0.000 1.137 40 A HN 0.754 9.070 8.150 0.277 0.000 0.617 41 D N -0.557 119.998 120.400 0.258 0.000 2.349 41 D HA -0.043 4.678 4.640 0.134 0.000 0.214 41 D C 0.010 176.380 176.300 0.117 0.000 1.063 41 D CA -0.198 53.894 54.000 0.154 0.000 0.847 41 D CB 0.234 41.103 40.800 0.115 0.000 0.933 41 D HN -0.304 8.193 8.370 0.298 0.052 0.513 42 R N 0.045 120.621 120.500 0.128 0.000 2.234 42 R HA 0.118 4.449 4.340 -0.015 0.000 0.324 42 R C -0.683 175.626 176.300 0.014 0.000 1.054 42 R CA -0.318 55.771 56.100 -0.019 0.000 0.912 42 R CB 0.578 30.697 30.300 -0.301 0.000 1.030 42 R HN -0.222 8.133 8.270 0.246 0.062 0.455 43 D N 2.888 123.291 120.400 0.004 0.000 2.274 43 D HA 0.117 4.787 4.640 0.050 0.000 0.239 43 D C -0.080 176.218 176.300 -0.003 0.000 1.104 43 D CA -0.269 53.744 54.000 0.021 0.000 0.840 43 D CB 0.624 41.438 40.800 0.022 0.000 1.100 43 D HN 0.274 8.641 8.370 -0.006 0.000 0.477 44 L N 1.788 123.017 121.223 0.010 0.000 2.607 44 L HA 0.148 4.477 4.340 -0.020 0.000 0.228 44 L C 0.510 177.383 176.870 0.005 0.000 1.123 44 L CA -0.846 53.993 54.840 -0.002 0.000 0.890 44 L CB -1.245 40.820 42.059 0.011 0.000 1.103 44 L HN 0.334 8.585 8.230 0.035 0.000 0.468 45 G N -1.171 107.636 108.800 0.011 0.000 2.342 45 G HA2 -0.166 3.800 3.960 0.010 0.000 0.220 45 G HA3 -0.166 3.798 3.960 0.007 0.000 0.220 45 G C -1.154 173.755 174.900 0.014 0.000 1.243 45 G CA -0.836 44.270 45.100 0.010 0.000 1.083 45 G HN -0.652 7.579 8.290 0.016 0.068 0.500 46 A N -0.837 121.991 122.820 0.012 0.000 1.861 46 A HA 0.031 4.361 4.320 0.016 0.000 0.212 46 A C 0.037 177.629 177.584 0.012 0.000 1.199 46 A CA 1.113 53.158 52.037 0.014 0.000 0.613 46 A CB 0.307 19.314 19.000 0.012 0.000 0.846 46 A HN 0.110 8.266 8.150 0.010 0.000 0.446 47 A N 0.623 123.449 122.820 0.009 0.000 2.260 47 A HA 0.359 4.682 4.320 0.005 0.000 0.308 47 A C -2.562 175.023 177.584 0.002 0.000 1.254 47 A CA -2.798 49.242 52.037 0.005 0.000 0.874 47 A CB 0.307 19.310 19.000 0.005 0.000 1.153 47 A HN -0.189 7.966 8.150 0.008 0.000 0.527 48 P HA 0.221 4.643 4.420 0.003 0.000 0.293 48 P C -1.228 176.058 177.300 -0.022 0.000 1.313 48 P CA -0.627 62.468 63.100 -0.008 0.000 0.787 48 P CB 0.809 32.499 31.700 -0.016 0.000 0.910 49 T N 1.822 116.368 114.554 -0.013 0.000 2.884 49 T HA 0.165 4.501 4.350 -0.023 0.000 0.277 49 T C 0.881 175.568 174.700 -0.021 0.000 0.976 49 T CA -2.592 59.498 62.100 -0.017 0.000 0.956 49 T CB 2.347 71.213 68.868 -0.005 0.000 1.113 49 T HN -0.094 8.143 8.240 -0.004 0.000 0.554 50 A N 0.862 123.670 122.820 -0.019 0.000 1.874 50 A HA -0.222 4.076 4.320 -0.035 0.000 0.214 50 A C 2.394 179.990 177.584 0.019 0.000 1.189 50 A CA 2.957 54.986 52.037 -0.014 0.000 0.615 50 A CB -0.773 18.221 19.000 -0.011 0.000 0.830 50 A HN 0.719 8.860 8.150 -0.016 0.000 0.443 51 E N -2.627 117.586 120.200 0.022 0.000 2.051 51 E HA -0.278 4.104 4.350 0.055 0.000 0.192 51 E C 2.308 178.930 176.600 0.037 0.000 0.991 51 E CA 3.102 59.524 56.400 0.037 0.000 0.799 51 E CB -0.910 28.805 29.700 0.025 0.000 0.748 51 E HN 0.511 8.879 8.360 0.013 0.000 0.449 52 T N -0.144 114.423 114.554 0.021 0.000 2.639 52 T HA -0.233 4.123 4.350 0.009 0.000 0.261 52 T C 1.786 176.495 174.700 0.015 0.000 1.053 52 T CA 3.600 65.707 62.100 0.011 0.000 1.158 52 T CB -0.348 68.521 68.868 0.002 0.000 0.863 52 T HN -0.234 8.015 8.240 0.015 0.000 0.413 53 V N 1.855 121.788 119.914 0.032 0.000 2.439 53 V HA -0.529 3.670 4.120 0.132 0.000 0.253 53 V C 2.144 178.308 176.094 0.117 0.000 1.074 53 V CA 3.670 66.030 62.300 0.100 0.000 1.076 53 V CB -0.347 31.509 31.823 0.055 0.000 0.664 53 V HN -0.621 7.581 8.190 0.020 0.000 0.461 54 I N -0.754 119.860 120.570 0.074 0.000 2.133 54 I HA -0.551 3.667 4.170 0.081 0.000 0.238 54 I C 0.921 177.069 176.117 0.053 0.000 1.074 54 I CA 3.580 64.940 61.300 0.100 0.000 1.342 54 I CB -0.077 38.033 38.000 0.184 0.000 1.053 54 I HN -0.387 7.739 8.210 0.058 0.119 0.404 55 A N -2.626 120.224 122.820 0.050 0.000 1.933 55 A HA -0.285 4.068 4.320 0.055 0.000 0.218 55 A C 1.764 179.319 177.584 -0.049 0.000 1.175 55 A CA 2.800 54.851 52.037 0.024 0.000 0.628 55 A CB -0.386 18.632 19.000 0.029 0.000 0.814 55 A HN -0.445 7.739 8.150 0.058 0.000 0.444 56 A N -1.586 121.168 122.820 -0.110 0.000 1.832 56 A HA -0.292 3.935 4.320 -0.155 0.000 0.214 56 A C 1.360 178.704 177.584 -0.400 0.000 1.200 56 A CA 2.624 54.504 52.037 -0.262 0.000 0.610 56 A CB 0.262 18.997 19.000 -0.441 0.000 0.842 56 A HN -0.194 7.896 8.150 -0.073 0.016 0.444 57 Y N -5.160 115.030 120.300 -0.183 0.000 2.519 57 Y HA -0.259 3.990 4.550 -0.502 0.000 0.311 57 Y C 1.684 177.313 175.900 -0.450 0.000 1.207 57 Y CA 1.101 59.000 58.100 -0.336 0.000 1.289 57 Y CB -1.546 36.818 38.460 -0.161 0.000 1.059 57 Y HN -0.548 7.597 8.280 -0.224 0.000 0.507 58 Q N 0.550 120.191 119.800 -0.266 0.000 2.096 58 Q HA -0.411 3.628 4.340 -0.502 0.000 0.204 58 Q C 1.605 177.442 176.000 -0.271 0.000 0.982 58 Q CA 3.388 59.006 55.803 -0.308 0.000 0.850 58 Q CB -0.622 28.042 28.738 -0.125 0.000 0.901 58 Q HN -0.464 7.438 8.270 -0.203 0.246 0.422 59 H N -3.750 115.280 119.070 -0.067 0.000 2.456 59 H HA -0.199 4.327 4.556 -0.050 0.000 0.296 59 H C 1.011 176.348 175.328 0.014 0.000 1.079 59 H CA 2.254 58.282 56.048 -0.034 0.000 1.322 59 H CB -0.180 29.573 29.762 -0.015 0.000 1.388 59 H HN -0.441 7.722 8.280 -0.195 0.000 0.538 60 A N -1.496 121.095 122.820 -0.380 0.000 2.014 60 A HA -0.163 4.423 4.320 0.442 0.000 0.218 60 A C 1.616 179.269 177.584 0.115 0.000 1.163 60 A CA 1.985 54.098 52.037 0.126 0.000 0.652 60 A CB -0.715 18.351 19.000 0.110 0.000 0.808 60 A HN -0.471 6.992 8.150 -0.892 0.151 0.449 61 I N -5.606 114.861 120.570 -0.171 0.000 2.394 61 I HA -0.391 3.666 4.170 -0.189 0.000 0.251 61 I C 0.326 176.371 176.117 -0.120 0.000 1.136 61 I CA 2.943 64.096 61.300 -0.244 0.000 1.425 61 I CB -0.393 37.223 38.000 -0.638 0.000 1.079 61 I HN -0.694 7.211 8.210 -0.281 0.136 0.425 62 D N -0.968 119.378 120.400 -0.090 0.000 2.144 62 D HA -0.261 4.323 4.640 -0.092 0.000 0.199 62 D C 1.241 177.534 176.300 -0.011 0.000 0.984 62 D CA 2.756 56.725 54.000 -0.051 0.000 0.834 62 D CB -0.317 40.477 40.800 -0.010 0.000 0.955 62 D HN -0.412 7.883 8.370 -0.092 0.019 0.465 63 K N -2.359 118.077 120.400 0.059 0.000 2.361 63 K HA -0.110 4.203 4.320 -0.011 0.000 0.196 63 K C 1.838 178.498 176.600 0.101 0.000 1.039 63 K CA 0.209 56.518 56.287 0.037 0.000 1.001 63 K CB 0.543 33.036 32.500 -0.012 0.000 0.795 63 K HN -0.561 7.748 8.250 0.118 0.011 0.495 64 L N -0.787 120.597 121.223 0.268 0.000 1.921 64 L HA -0.202 4.503 4.340 0.608 0.000 0.219 64 L C 0.261 177.218 176.870 0.145 0.000 1.081 64 L CA 2.761 57.817 54.840 0.361 0.000 0.771 64 L CB 0.769 42.953 42.059 0.207 0.000 0.888 64 L HN -0.627 7.581 8.230 0.239 0.165 0.433 65 V N -3.373 116.569 119.914 0.047 0.000 2.612 65 V HA 0.059 4.177 4.120 -0.005 0.000 0.301 65 V C -1.838 174.105 176.094 -0.251 0.000 1.059 65 V CA -0.748 61.536 62.300 -0.027 0.000 0.886 65 V CB 2.126 34.014 31.823 0.109 0.000 1.007 65 V HN -0.679 7.522 8.190 0.018 0.000 0.426 66 A N 8.203 130.912 122.820 -0.184 0.000 2.294 66 A HA 0.263 4.367 4.320 -0.360 0.000 0.316 66 A C -0.891 176.577 177.584 -0.192 0.000 1.359 66 A CA -0.181 51.715 52.037 -0.235 0.000 0.956 66 A CB -0.446 18.477 19.000 -0.128 0.000 1.155 66 A HN 0.185 8.275 8.150 -0.101 0.000 0.544 67 E N 3.169 123.209 120.200 -0.267 0.000 2.409 67 E HA 0.065 4.382 4.350 -0.056 0.000 0.280 67 E C -1.351 175.232 176.600 -0.029 0.000 1.079 67 E CA -0.916 55.431 56.400 -0.089 0.000 0.840 67 E CB 1.375 31.077 29.700 0.003 0.000 1.309 67 E HN 0.016 8.078 8.360 -0.496 0.000 0.447 68 K N -0.640 119.786 120.400 0.044 0.000 2.402 68 K HA -0.258 4.097 4.320 0.058 0.000 0.294 68 K C 0.038 176.686 176.600 0.079 0.000 1.526 68 K CA 1.007 57.345 56.287 0.085 0.000 0.866 68 K CB -0.114 32.481 32.500 0.158 0.000 0.934 68 K HN 0.413 8.684 8.250 0.034 0.000 0.920 69 G N -3.445 105.413 108.800 0.096 0.000 3.088 69 G HA2 -0.075 3.921 3.960 0.060 0.000 0.217 69 G HA3 -0.075 3.909 3.960 0.040 0.000 0.217 69 G C -0.823 174.177 174.900 0.167 0.000 1.159 69 G CA -0.426 44.722 45.100 0.080 0.000 0.760 69 G HN -0.006 8.336 8.290 0.086 0.000 0.550 70 Y N -0.702 119.566 120.300 -0.054 0.000 2.720 70 Y HA -0.429 4.181 4.550 -0.152 -0.151 0.112 70 Y C 0.349 176.102 175.900 -0.246 0.000 1.788 70 Y CA -0.259 57.787 58.100 -0.089 0.000 1.228 70 Y CB -2.202 36.334 38.460 0.127 0.000 1.862 70 Y HN -0.310 8.131 8.280 0.376 0.065 0.292 71 Q N 3.131 122.703 119.800 -0.381 0.000 1.943 71 Q HA -0.368 3.793 4.340 -0.299 0.000 0.213 71 Q C 0.111 175.781 176.000 -0.550 0.000 1.017 71 Q CA 2.412 57.946 55.803 -0.449 0.000 0.874 71 Q CB 0.713 29.080 28.738 -0.619 0.000 0.960 71 Q HN 0.353 8.328 8.270 -0.492 0.000 0.417 72 S N -5.653 109.628 115.700 -0.699 0.000 2.636 72 S HA 0.154 3.606 4.470 -1.697 0.000 0.266 72 S C -2.004 172.255 174.600 -0.569 0.000 1.147 72 S CA -0.746 56.861 58.200 -0.988 0.000 0.815 72 S CB 0.825 63.589 63.200 -0.727 0.000 1.119 72 S HN -0.332 7.500 8.310 -0.797 0.000 0.470 73 W N -1.777 119.503 121.300 -0.035 0.000 2.578 73 W HA 0.948 5.832 4.660 0.016 -0.214 0.353 73 W C -1.271 175.255 176.519 0.012 0.000 1.088 73 W CA -2.029 55.313 57.345 -0.004 0.000 1.235 73 W CB 2.012 31.463 29.460 -0.015 0.000 1.362 73 W HN -0.065 6.937 8.180 -1.963 0.000 0.592 74 D N -1.561 118.965 120.400 0.210 0.000 2.579 74 D HA 0.250 4.944 4.640 0.089 0.000 0.257 74 D C -2.123 174.198 176.300 0.034 0.000 1.176 74 D CA -1.649 52.412 54.000 0.102 0.000 0.914 74 D CB 3.434 44.289 40.800 0.091 0.000 1.431 74 D HN -0.019 8.487 8.370 0.227 0.000 0.454 75 V N -0.289 119.617 119.914 -0.014 0.000 2.823 75 V HA 0.771 5.027 4.120 -0.174 -0.241 0.312 75 V C -0.742 175.274 176.094 -0.129 0.000 1.072 75 V CA -1.877 60.352 62.300 -0.117 0.000 0.937 75 V CB 3.463 35.212 31.823 -0.124 0.000 1.013 75 V HN 0.116 8.310 8.190 0.007 0.000 0.430 76 I N 4.994 125.397 120.570 -0.278 0.000 2.464 76 I HA 0.204 4.346 4.170 -0.046 0.000 0.277 76 I C -1.452 174.390 176.117 -0.458 0.000 1.040 76 I CA -0.815 60.344 61.300 -0.235 0.000 1.153 76 I CB 0.189 38.067 38.000 -0.203 0.000 1.274 76 I HN -0.225 7.732 8.210 -0.422 0.000 0.469 77 S N 5.895 121.476 115.700 -0.197 0.000 2.482 77 S HA 0.371 4.925 4.470 -0.293 -0.260 0.303 77 S C -0.944 173.691 174.600 0.059 0.000 1.091 77 S CA -1.692 56.421 58.200 -0.145 0.000 1.057 77 S CB 1.757 64.885 63.200 -0.121 0.000 1.031 77 S HN 0.064 8.320 8.310 -0.091 0.000 0.485 78 L N 2.847 124.163 121.223 0.156 0.000 2.296 78 L HA 0.228 4.642 4.340 0.123 0.000 0.286 78 L C -0.746 176.174 176.870 0.084 0.000 1.023 78 L CA -0.857 54.066 54.840 0.139 0.000 0.812 78 L CB 0.968 43.122 42.059 0.158 0.000 1.223 78 L HN 0.302 8.662 8.230 0.216 0.000 0.421 79 R N 1.921 122.457 120.500 0.060 0.000 2.540 79 R HA 0.171 4.534 4.340 0.039 0.000 0.287 79 R C 0.172 176.494 176.300 0.037 0.000 0.980 79 R CA -0.787 55.338 56.100 0.041 0.000 0.966 79 R CB 1.546 31.864 30.300 0.031 0.000 1.106 79 R HN 0.512 8.819 8.270 0.062 0.000 0.480 80 A N 2.554 125.392 122.820 0.030 0.000 2.123 80 A HA -0.025 4.311 4.320 0.026 0.000 0.214 80 A C 0.027 177.624 177.584 0.021 0.000 1.152 80 A CA 1.805 53.858 52.037 0.025 0.000 0.728 80 A CB 0.115 19.128 19.000 0.022 0.000 0.814 80 A HN 0.572 8.739 8.150 0.029 0.000 0.464 81 D N -3.396 117.017 120.400 0.020 0.000 2.336 81 D HA 0.033 4.682 4.640 0.015 0.000 0.228 81 D C -1.005 175.305 176.300 0.017 0.000 1.120 81 D CA 0.212 54.221 54.000 0.017 0.000 0.839 81 D CB -0.994 39.814 40.800 0.015 0.000 0.932 81 D HN 0.272 8.607 8.370 0.022 0.048 0.509 82 N N -0.606 118.107 118.700 0.021 0.000 2.531 82 N HA 0.407 5.157 4.740 0.018 0.000 0.268 82 N C -1.911 173.613 175.510 0.022 0.000 1.023 82 N CA -2.282 50.781 53.050 0.022 0.000 0.896 82 N CB 0.721 39.224 38.487 0.027 0.000 1.233 82 N HN -0.785 7.503 8.380 0.024 0.106 0.512 83 P HA -0.303 4.126 4.420 0.015 0.000 0.229 83 P C -0.378 176.934 177.300 0.019 0.000 1.147 83 P CA 1.226 64.335 63.100 0.016 0.000 0.766 83 P CB 0.076 31.783 31.700 0.011 0.000 0.775 84 Q N -5.496 114.319 119.800 0.024 0.000 2.415 84 Q HA -0.045 4.308 4.340 0.022 0.000 0.206 84 Q C 1.048 177.073 176.000 0.042 0.000 0.946 84 Q CA 1.185 57.006 55.803 0.029 0.000 0.951 84 Q CB -1.423 27.333 28.738 0.031 0.000 1.026 84 Q HN 0.376 8.504 8.270 0.024 0.157 0.510 85 K N -1.547 118.876 120.400 0.039 0.000 2.243 85 K HA -0.165 4.193 4.320 0.063 0.000 0.201 85 K C 1.199 177.821 176.600 0.037 0.000 1.051 85 K CA 2.319 58.633 56.287 0.045 0.000 0.970 85 K CB -0.340 32.182 32.500 0.037 0.000 0.755 85 K HN -0.129 8.047 8.250 0.032 0.093 0.465 86 E N -0.503 119.713 120.200 0.027 0.000 2.033 86 E HA -0.126 4.236 4.350 0.019 0.000 0.189 86 E C 2.224 178.837 176.600 0.021 0.000 0.979 86 E CA 2.044 58.456 56.400 0.020 0.000 0.802 86 E CB 0.172 29.880 29.700 0.013 0.000 0.763 86 E HN -0.757 7.593 8.360 0.025 0.024 0.449 87 A N -0.828 122.003 122.820 0.018 0.000 2.015 87 A HA -0.192 4.132 4.320 0.007 0.000 0.219 87 A C 1.274 178.870 177.584 0.020 0.000 1.163 87 A CA 2.437 54.481 52.037 0.012 0.000 0.646 87 A CB -0.506 18.497 19.000 0.004 0.000 0.806 87 A HN -0.151 8.009 8.150 0.018 0.000 0.448 88 L N -2.900 118.349 121.223 0.043 0.000 2.265 88 L HA -0.397 3.969 4.340 0.043 0.000 0.215 88 L C 1.407 178.343 176.870 0.111 0.000 1.117 88 L CA 2.169 57.058 54.840 0.082 0.000 0.782 88 L CB -0.303 41.840 42.059 0.140 0.000 0.914 88 L HN -0.458 7.771 8.230 0.043 0.027 0.441 89 R N -1.342 119.204 120.500 0.077 0.000 2.070 89 R HA -0.425 3.984 4.340 0.114 0.000 0.232 89 R C 1.610 177.954 176.300 0.073 0.000 1.138 89 R CA 3.216 59.365 56.100 0.082 0.000 0.936 89 R CB -1.446 28.880 30.300 0.042 0.000 0.839 89 R HN -0.478 7.674 8.270 0.054 0.150 0.429 90 E N -0.373 119.846 120.200 0.032 0.000 2.209 90 E HA -0.362 3.994 4.350 0.009 0.000 0.196 90 E C 1.126 177.723 176.600 -0.004 0.000 0.993 90 E CA 2.302 58.707 56.400 0.009 0.000 0.819 90 E CB -0.434 29.260 29.700 -0.009 0.000 0.745 90 E HN -0.104 8.270 8.360 0.023 0.000 0.477 91 K N -2.680 117.710 120.400 -0.017 0.000 2.097 91 K HA -0.179 4.066 4.320 -0.126 0.000 0.205 91 K C 2.229 178.712 176.600 -0.195 0.000 1.050 91 K CA 2.165 58.381 56.287 -0.119 0.000 0.938 91 K CB 0.105 32.516 32.500 -0.148 0.000 0.718 91 K HN -0.613 7.493 8.250 0.010 0.150 0.442 92 F N -3.029 116.938 119.950 0.029 0.000 2.720 92 F HA 0.118 4.678 4.527 0.055 0.000 0.301 92 F C 0.592 176.463 175.800 0.118 0.000 1.103 92 F CA 0.417 58.460 58.000 0.071 0.000 1.291 92 F CB 1.775 40.816 39.000 0.069 0.000 1.086 92 F HN -0.302 8.009 8.300 0.186 0.101 0.592 93 L N -1.586 119.781 121.223 0.240 0.000 2.612 93 L HA -0.005 4.475 4.340 0.234 0.000 0.230 93 L C -0.356 176.559 176.870 0.075 0.000 1.140 93 L CA 0.267 55.202 54.840 0.159 0.000 0.896 93 L CB -0.686 41.415 42.059 0.070 0.000 1.065 93 L HN 0.116 8.361 8.230 0.173 0.090 0.447 94 N N -0.780 117.969 118.700 0.083 0.000 2.476 94 N HA 0.156 4.886 4.740 -0.017 0.000 0.276 94 N C -1.264 174.295 175.510 0.081 0.000 1.204 94 N CA -1.365 51.704 53.050 0.031 0.000 0.974 94 N CB 1.135 39.626 38.487 0.007 0.000 1.204 94 N HN -0.548 7.822 8.380 0.104 0.072 0.543 95 E N -1.211 119.015 120.200 0.044 0.000 2.290 95 E HA -0.127 4.302 4.350 0.131 0.000 0.277 95 E C -0.811 175.831 176.600 0.069 0.000 1.035 95 E CA 0.509 56.951 56.400 0.070 0.000 0.873 95 E CB 0.037 29.753 29.700 0.027 0.000 1.029 95 E HN 0.060 8.421 8.360 0.001 0.000 0.419 96 H N 5.497 124.500 119.070 -0.112 0.000 2.840 96 H HA 0.393 4.897 4.556 -0.085 0.000 0.340 96 H C -1.963 173.199 175.328 -0.277 0.000 1.004 96 H CA -0.609 55.355 56.048 -0.140 0.000 1.288 96 H CB 2.190 31.903 29.762 -0.082 0.000 1.607 96 H HN 0.210 8.503 8.280 0.022 0.000 0.522 97 T N 6.322 120.439 114.554 -0.728 0.000 2.906 97 T HA 0.316 4.057 4.350 -1.016 0.000 0.295 97 T C -1.600 172.701 174.700 -0.665 0.000 1.061 97 T CA -0.765 60.874 62.100 -0.768 0.000 1.000 97 T CB 1.976 70.666 68.868 -0.296 0.000 1.103 97 T HN 0.151 8.141 8.240 -0.417 0.000 0.486 98 H N 1.645 120.630 119.070 -0.141 0.000 2.797 98 H HA 0.216 4.739 4.556 -0.055 0.000 0.372 98 H C 0.014 175.320 175.328 -0.037 0.000 1.168 98 H CA -2.256 53.746 56.048 -0.077 0.000 1.163 98 H CB 1.102 30.808 29.762 -0.094 0.000 1.778 98 H HN 0.061 7.586 8.280 -1.258 0.000 0.551 99 G N -0.908 107.985 108.800 0.155 0.000 3.379 99 G HA2 -0.070 3.908 3.960 0.030 0.000 0.253 99 G HA3 -0.070 4.012 3.960 0.202 0.000 0.253 99 G C -1.025 173.879 174.900 0.007 0.000 1.262 99 G CA -0.046 45.117 45.100 0.104 0.000 0.959 99 G HN 0.270 8.665 8.290 0.175 0.000 0.524 100 E N -1.130 119.095 120.200 0.042 0.000 2.321 100 E HA 0.297 4.639 4.350 -0.013 0.000 0.278 100 E C -2.281 174.334 176.600 0.025 0.000 0.902 100 E CA -1.879 54.538 56.400 0.028 0.000 0.758 100 E CB 3.801 33.556 29.700 0.093 0.000 1.213 100 E HN -0.598 7.746 8.360 0.152 0.107 0.426 101 D N 3.072 123.469 120.400 -0.005 0.000 2.358 101 D HA -0.126 4.547 4.640 0.003 -0.031 0.258 101 D C -0.228 176.069 176.300 -0.005 0.000 1.223 101 D CA 0.122 54.121 54.000 -0.002 0.000 0.886 101 D CB 0.029 40.829 40.800 -0.001 0.000 1.120 101 D HN 0.245 8.609 8.370 -0.010 0.000 0.482 102 E N 0.325 120.490 120.200 -0.059 0.000 2.232 102 E HA 0.450 4.878 4.350 -0.045 -0.105 0.265 102 E C -1.097 175.468 176.600 -0.059 0.000 1.001 102 E CA -1.948 54.397 56.400 -0.090 0.000 0.870 102 E CB 2.445 31.987 29.700 -0.263 0.000 1.175 102 E HN -0.288 8.047 8.360 -0.041 0.000 0.407 103 V N -0.581 119.305 119.914 -0.048 0.000 2.715 103 V HA 0.238 4.309 4.120 -0.083 0.000 0.310 103 V C -1.299 174.705 176.094 -0.150 0.000 1.054 103 V CA -0.828 61.427 62.300 -0.074 0.000 0.928 103 V CB 2.946 34.758 31.823 -0.019 0.000 1.007 103 V HN -0.001 8.168 8.190 -0.035 0.000 0.437 104 R N 2.260 122.613 120.500 -0.244 0.000 2.561 104 R HA 1.115 5.575 4.340 -0.341 -0.324 0.297 104 R C -1.791 174.213 176.300 -0.493 0.000 0.969 104 R CA -2.087 53.773 56.100 -0.399 0.000 0.879 104 R CB 3.557 33.566 30.300 -0.484 0.000 1.178 104 R HN 0.513 8.647 8.270 -0.227 0.000 0.445 105 F N 4.415 123.893 119.950 -0.786 0.000 2.493 105 F HA 0.386 4.514 4.527 -0.665 0.000 0.329 105 F C -2.564 172.741 175.800 -0.825 0.000 1.126 105 F CA -3.125 54.398 58.000 -0.795 0.000 0.937 105 F CB 3.215 41.672 39.000 -0.904 0.000 1.146 105 F HN -0.108 7.881 8.300 -0.519 0.000 0.442 106 F N 6.574 126.285 119.950 -0.399 0.000 2.405 106 F HA 0.236 4.542 4.527 -0.618 -0.150 0.355 106 F C 0.649 175.802 175.800 -1.077 0.000 1.121 106 F CA -0.577 57.057 58.000 -0.610 0.000 1.112 106 F CB 0.306 39.201 39.000 -0.176 0.000 1.126 106 F HN 0.290 8.713 8.300 0.204 0.000 0.481 107 V N -3.249 116.053 119.914 -1.020 0.000 3.431 107 V HA 0.210 3.778 4.120 -0.921 0.000 0.253 107 V C -0.576 175.337 176.094 -0.302 0.000 1.184 107 V CA 0.268 62.014 62.300 -0.925 0.000 1.104 107 V CB 1.277 32.345 31.823 -1.259 0.000 0.799 107 V HN 0.064 7.728 8.190 -0.877 0.000 0.462 108 E N 0.025 120.095 120.200 -0.216 0.000 2.281 108 E HA 0.295 4.625 4.350 -0.033 0.000 0.266 108 E C -1.209 175.371 176.600 -0.033 0.000 0.893 108 E CA -0.520 55.835 56.400 -0.076 0.000 0.798 108 E CB 2.598 32.261 29.700 -0.062 0.000 1.245 108 E HN -0.881 7.311 8.360 -0.280 0.000 0.410 109 G N 2.052 110.859 108.800 0.011 0.000 2.612 109 G HA2 -0.331 3.654 3.960 0.041 0.000 0.686 109 G HA3 -0.331 3.674 3.960 0.075 0.000 0.686 109 G C -2.701 172.214 174.900 0.024 0.000 1.274 109 G CA -0.415 44.712 45.100 0.044 0.000 0.849 109 G HN 0.090 8.388 8.290 0.014 0.000 0.595 110 A N -0.414 122.409 122.820 0.005 0.000 2.401 110 A HA 0.459 4.689 4.320 -0.244 -0.057 0.310 110 A C -1.505 176.004 177.584 -0.124 0.000 1.075 110 A CA -1.411 50.559 52.037 -0.113 0.000 0.746 110 A CB 3.215 22.183 19.000 -0.053 0.000 1.277 110 A HN 0.285 8.457 8.150 0.038 0.000 0.425 111 G N -0.629 108.006 108.800 -0.276 0.000 2.620 111 G HA2 0.377 4.290 3.960 -0.078 0.000 0.301 111 G HA3 0.377 4.333 3.960 -0.007 0.000 0.301 111 G C -2.878 172.013 174.900 -0.014 0.000 1.347 111 G CA -0.534 44.506 45.100 -0.099 0.000 0.971 111 G HN -0.038 7.948 8.290 -0.507 0.000 0.488 112 L N 1.787 123.059 121.223 0.082 0.000 2.278 112 L HA 0.147 4.533 4.340 0.075 0.000 0.287 112 L C -1.902 175.035 176.870 0.111 0.000 1.072 112 L CA 0.138 55.033 54.840 0.092 0.000 0.819 112 L CB 1.330 43.441 42.059 0.087 0.000 1.176 112 L HN 0.531 8.814 8.230 0.088 0.000 0.435 113 F N 7.949 127.832 119.950 -0.110 0.000 2.404 113 F HA 0.360 4.614 4.527 -0.456 0.000 0.354 113 F C -1.580 174.078 175.800 -0.237 0.000 1.122 113 F CA -1.095 56.749 58.000 -0.261 0.000 1.080 113 F CB 2.582 41.482 39.000 -0.167 0.000 1.131 113 F HN -0.153 8.268 8.300 0.202 0.000 0.471 114 C N 7.222 126.025 119.300 -0.828 0.000 2.355 114 C HA 0.508 4.906 4.460 -0.289 -0.111 0.332 114 C C -2.003 172.353 174.990 -1.057 0.000 1.255 114 C CA -1.916 56.682 59.018 -0.699 0.000 1.792 114 C CB 2.213 29.647 27.740 -0.511 0.000 2.300 114 C HN -0.013 7.502 8.230 -1.191 0.000 0.515 115 L N 2.275 123.178 121.223 -0.534 0.000 2.333 115 L HA 0.429 4.382 4.340 -0.645 0.000 0.269 115 L C -1.891 174.881 176.870 -0.164 0.000 1.010 115 L CA -1.447 53.115 54.840 -0.463 0.000 0.818 115 L CB 3.782 45.618 42.059 -0.370 0.000 1.306 115 L HN -0.069 8.027 8.230 -0.223 0.000 0.430 116 H N 3.772 122.699 119.070 -0.238 0.000 2.860 116 H HA 0.357 5.015 4.556 0.170 0.000 0.312 116 H C -1.167 174.162 175.328 0.001 0.000 0.995 116 H CA -1.075 54.992 56.048 0.030 0.000 1.311 116 H CB 2.140 32.000 29.762 0.165 0.000 1.478 116 H HN 0.029 8.222 8.280 -0.146 0.000 0.508 117 I N 6.649 127.152 120.570 -0.111 0.000 2.476 117 I HA 0.117 4.245 4.170 -0.069 0.000 0.281 117 I C -0.852 175.244 176.117 -0.034 0.000 1.040 117 I CA -0.597 60.647 61.300 -0.093 0.000 1.094 117 I CB 1.490 39.340 38.000 -0.249 0.000 1.219 117 I HN -0.368 7.849 8.210 0.013 0.000 0.450 118 G N 9.093 117.863 108.800 -0.049 0.000 2.527 118 G HA2 -0.323 3.631 3.960 -0.010 0.000 0.268 118 G HA3 -0.323 3.627 3.960 -0.016 0.000 0.268 118 G C -1.143 173.705 174.900 -0.087 0.000 1.175 118 G CA 0.690 45.770 45.100 -0.034 0.000 0.962 118 G HN 0.515 8.790 8.290 -0.025 0.000 0.560 119 D N 1.917 122.280 120.400 -0.062 0.000 2.889 119 D HA 0.030 4.636 4.640 -0.055 0.000 0.243 119 D C -1.486 174.745 176.300 -0.115 0.000 1.270 119 D CA -1.271 52.691 54.000 -0.064 0.000 0.838 119 D CB -0.915 39.875 40.800 -0.017 0.000 1.040 119 D HN 0.211 8.558 8.370 -0.038 0.000 0.480 120 E N -1.669 118.411 120.200 -0.200 0.000 2.317 120 E HA 0.564 4.863 4.350 -0.318 -0.140 0.270 120 E C -1.496 174.852 176.600 -0.421 0.000 0.885 120 E CA -1.430 54.764 56.400 -0.343 0.000 0.760 120 E CB 4.561 33.999 29.700 -0.436 0.000 1.227 120 E HN -0.838 7.305 8.360 -0.217 0.087 0.434 121 V N 1.303 120.839 119.914 -0.629 0.000 2.357 121 V HA 0.267 4.404 4.120 0.028 0.000 0.284 121 V C -0.948 174.740 176.094 -0.675 0.000 1.018 121 V CA -1.794 60.292 62.300 -0.356 0.000 0.841 121 V CB -0.289 31.500 31.823 -0.056 0.000 0.991 121 V HN -0.129 7.517 8.190 -0.908 0.000 0.437 122 F N 7.351 127.120 119.950 -0.301 0.000 2.394 122 F HA 0.572 5.163 4.527 -0.300 -0.243 0.340 122 F C -0.275 175.464 175.800 -0.103 0.000 1.105 122 F CA -1.410 56.447 58.000 -0.238 0.000 1.124 122 F CB 1.493 40.382 39.000 -0.186 0.000 1.145 122 F HN 0.250 8.838 8.300 0.481 0.000 0.505 123 Q N 4.764 124.635 119.800 0.118 0.000 2.363 123 Q HA 0.402 4.818 4.340 0.127 0.000 0.265 123 Q C -1.980 174.101 176.000 0.136 0.000 1.032 123 Q CA -1.184 54.708 55.803 0.147 0.000 0.746 123 Q CB 2.797 31.657 28.738 0.204 0.000 1.237 123 Q HN 0.443 8.760 8.270 0.078 0.000 0.475 124 V N 6.442 126.432 119.914 0.126 0.000 2.588 124 V HA 0.568 4.963 4.120 0.147 -0.187 0.304 124 V C -2.658 173.520 176.094 0.140 0.000 1.042 124 V CA -3.026 59.359 62.300 0.142 0.000 0.877 124 V CB 3.344 35.253 31.823 0.143 0.000 0.996 124 V HN -0.169 8.081 8.190 0.100 0.000 0.425 125 L N 6.370 127.672 121.223 0.131 0.000 2.371 125 L HA 0.118 4.512 4.340 0.091 0.000 0.272 125 L C -0.880 176.059 176.870 0.115 0.000 1.124 125 L CA -0.237 54.667 54.840 0.107 0.000 0.816 125 L CB 0.545 42.661 42.059 0.095 0.000 1.129 125 L HN -0.309 8.003 8.230 0.138 0.000 0.448 126 C N 3.728 123.054 119.300 0.042 0.000 2.408 126 C HA 0.251 4.797 4.460 0.143 0.000 0.321 126 C C -1.945 172.973 174.990 -0.120 0.000 1.245 126 C CA -0.491 58.522 59.018 -0.010 0.000 1.523 126 C CB 2.602 30.242 27.740 -0.168 0.000 2.178 126 C HN 0.053 8.285 8.230 0.003 0.000 0.488 127 E N 3.284 123.498 120.200 0.023 0.000 2.369 127 E HA 0.256 4.572 4.350 -0.058 0.000 0.270 127 E C -0.570 176.120 176.600 0.151 0.000 0.909 127 E CA -1.754 54.666 56.400 0.033 0.000 0.775 127 E CB 4.431 34.178 29.700 0.078 0.000 1.270 127 E HN 0.290 8.737 8.360 0.145 0.000 0.445 128 K N -0.062 120.417 120.400 0.131 0.000 2.675 128 K HA -0.193 4.418 4.320 0.217 -0.161 0.194 128 K C 0.597 177.355 176.600 0.263 0.000 1.029 128 K CA 1.519 57.909 56.287 0.172 0.000 0.980 128 K CB -0.820 31.709 32.500 0.048 0.000 0.803 128 K HN 0.021 8.313 8.250 0.070 0.000 0.493 129 N N -1.948 116.893 118.700 0.235 0.000 2.132 129 N HA -0.160 4.701 4.740 0.202 0.000 0.187 129 N C -0.059 175.592 175.510 0.235 0.000 1.038 129 N CA 2.258 55.437 53.050 0.216 0.000 0.846 129 N CB 0.077 38.665 38.487 0.168 0.000 1.012 129 N HN -0.159 8.138 8.380 0.205 0.205 0.429 130 D N -2.446 118.088 120.400 0.224 0.000 2.535 130 D HA 0.312 5.105 4.640 0.107 -0.089 0.240 130 D C -1.743 174.604 176.300 0.079 0.000 1.200 130 D CA -0.650 53.415 54.000 0.108 0.000 1.088 130 D CB 2.906 43.698 40.800 -0.014 0.000 1.197 130 D HN -0.777 7.741 8.370 0.245 0.000 0.620 131 L N -2.729 118.398 121.223 -0.160 0.000 2.465 131 L HA 0.391 4.726 4.340 -0.009 0.000 0.257 131 L C -2.312 174.431 176.870 -0.212 0.000 0.988 131 L CA -0.660 54.072 54.840 -0.179 0.000 0.827 131 L CB 4.065 45.915 42.059 -0.349 0.000 1.397 131 L HN -0.189 7.748 8.230 -0.490 0.000 0.410 132 I N 1.808 122.372 120.570 -0.010 0.000 2.686 132 I HA 0.457 4.866 4.170 0.398 0.000 0.295 132 I C -2.748 173.374 176.117 0.009 0.000 1.114 132 I CA -1.105 60.297 61.300 0.169 0.000 1.038 132 I CB 4.495 42.632 38.000 0.230 0.000 1.238 132 I HN 0.163 8.326 8.210 -0.078 0.000 0.420 133 S N 7.450 123.196 115.700 0.076 0.000 2.668 133 S HA 0.532 4.967 4.470 -0.059 0.000 0.277 133 S C -1.615 173.000 174.600 0.025 0.000 1.170 133 S CA -0.715 57.490 58.200 0.009 0.000 0.994 133 S CB 2.320 65.540 63.200 0.035 0.000 1.051 133 S HN -0.176 8.249 8.310 0.192 0.000 0.484 134 V N -1.692 118.216 119.914 -0.010 0.000 3.093 134 V HA 0.718 4.827 4.120 -0.018 0.000 0.320 134 V C -2.859 173.211 176.094 -0.040 0.000 1.093 134 V CA -4.448 57.838 62.300 -0.023 0.000 1.016 134 V CB 0.405 32.212 31.823 -0.026 0.000 1.096 134 V HN -0.408 7.756 8.190 -0.043 0.000 0.452 135 P HA 0.186 4.583 4.420 -0.038 0.000 0.276 135 P C -1.383 175.864 177.300 -0.088 0.000 1.252 135 P CA -0.899 62.168 63.100 -0.054 0.000 0.802 135 P CB 0.577 32.250 31.700 -0.045 0.000 1.035 136 A N -0.470 122.248 122.820 -0.170 0.000 2.366 136 A HA -0.272 3.966 4.320 -0.136 0.000 0.250 136 A C 0.319 177.651 177.584 -0.419 0.000 1.099 136 A CA 1.093 52.918 52.037 -0.354 0.000 0.794 136 A CB 0.308 18.924 19.000 -0.641 0.000 1.056 136 A HN 0.090 8.147 8.150 -0.154 0.000 0.499 137 H N -6.692 112.390 119.070 0.020 0.000 3.631 137 H HA -0.427 4.123 4.556 -0.010 0.000 0.202 137 H C -0.607 174.719 175.328 -0.005 0.000 1.029 137 H CA 1.753 57.801 56.048 0.000 0.000 1.208 137 H CB -2.324 27.443 29.762 0.009 0.000 1.124 137 H HN 0.429 8.549 8.280 -0.267 0.000 0.329 138 T N 3.375 117.955 114.554 0.043 0.000 2.743 138 T HA 0.368 4.749 4.350 0.052 0.000 0.292 138 T C -1.782 172.962 174.700 0.073 0.000 0.972 138 T CA -1.379 60.739 62.100 0.030 0.000 0.967 138 T CB 0.686 69.533 68.868 -0.035 0.000 0.926 138 T HN -0.670 7.432 8.240 -0.025 0.123 0.459 139 P HA 0.350 4.824 4.420 0.089 0.000 0.275 139 P C -1.338 176.031 177.300 0.116 0.000 1.227 139 P CA -0.758 62.416 63.100 0.123 0.000 0.781 139 P CB 0.948 32.718 31.700 0.117 0.000 0.906 140 H N -2.270 116.719 119.070 -0.136 0.000 2.806 140 H HA 0.621 4.661 4.556 -0.861 0.000 0.367 140 H C -1.231 173.969 175.328 -0.214 0.000 1.136 140 H CA -2.489 53.282 56.048 -0.463 0.000 1.178 140 H CB 2.404 31.936 29.762 -0.383 0.000 1.718 140 H HN -0.422 7.676 8.280 -0.303 0.000 0.540 141 W N -1.542 119.561 121.300 -0.329 0.000 3.032 141 W HA 0.388 5.034 4.660 -0.024 0.000 0.335 141 W C -3.025 173.363 176.519 -0.219 0.000 1.154 141 W CA -1.907 55.344 57.345 -0.156 0.000 1.204 141 W CB 1.688 31.093 29.460 -0.091 0.000 1.416 141 W HN -0.384 6.915 8.180 -1.468 0.000 0.521 142 F N 0.207 120.313 119.950 0.260 0.000 2.379 142 F HA 0.309 4.908 4.527 0.121 0.000 0.332 142 F C 0.104 176.015 175.800 0.185 0.000 1.096 142 F CA -0.383 57.705 58.000 0.147 0.000 1.105 142 F CB 2.279 41.268 39.000 -0.017 0.000 1.189 142 F HN -0.268 8.382 8.300 0.584 0.000 0.515 143 D N 3.138 123.724 120.400 0.309 0.000 2.359 143 D HA 0.187 4.964 4.640 0.228 0.000 0.230 143 D C -0.489 175.869 176.300 0.096 0.000 1.118 143 D CA -0.641 53.482 54.000 0.205 0.000 0.844 143 D CB 0.909 41.809 40.800 0.166 0.000 1.059 143 D HN -0.163 8.382 8.370 0.292 0.000 0.493 144 M N 6.894 126.533 119.600 0.066 0.000 2.299 144 M HA -0.050 4.393 4.480 -0.061 0.000 0.238 144 M C 2.114 178.415 176.300 0.002 0.000 1.174 144 M CA 0.841 56.139 55.300 -0.004 0.000 1.191 144 M CB 0.591 33.195 32.600 0.007 0.000 1.207 144 M HN 0.125 8.471 8.290 0.094 0.000 0.462 145 G N -1.491 107.316 108.800 0.011 0.000 2.451 145 G HA2 -0.362 3.601 3.960 0.005 0.000 0.253 145 G HA3 -0.362 3.604 3.960 0.010 0.000 0.253 145 G C 0.065 174.965 174.900 0.001 0.000 1.033 145 G CA 1.386 46.490 45.100 0.007 0.000 0.633 145 G HN 0.165 8.466 8.290 0.018 0.000 0.537 146 S N -0.571 115.125 115.700 -0.005 0.000 2.794 146 S HA 0.168 4.638 4.470 -0.001 0.000 0.299 146 S C -2.275 172.318 174.600 -0.011 0.000 1.179 146 S CA -0.721 57.476 58.200 -0.005 0.000 0.838 146 S CB 2.674 65.871 63.200 -0.005 0.000 1.206 146 S HN -0.276 7.840 8.310 -0.012 0.187 0.523 147 E N -0.146 120.052 120.200 -0.004 0.000 2.663 147 E HA 0.287 4.634 4.350 -0.005 0.000 0.240 147 E C -1.947 174.657 176.600 0.005 0.000 1.227 147 E CA -2.089 54.311 56.400 0.001 0.000 1.528 147 E CB -0.676 29.031 29.700 0.012 0.000 1.472 147 E HN 0.058 8.419 8.360 0.001 0.000 0.433 148 P HA 0.050 4.482 4.420 0.021 0.000 0.277 148 P C -1.544 175.786 177.300 0.050 0.000 1.240 148 P CA -0.373 62.734 63.100 0.012 0.000 0.798 148 P CB 0.761 32.459 31.700 -0.005 0.000 0.979 149 N N -0.783 117.966 118.700 0.082 0.000 2.518 149 N HA -0.135 4.815 4.740 0.182 -0.101 0.283 149 N C -1.315 174.332 175.510 0.229 0.000 1.119 149 N CA -0.354 52.782 53.050 0.142 0.000 0.983 149 N CB 1.292 39.825 38.487 0.078 0.000 1.139 149 N HN -0.125 8.291 8.380 0.060 0.000 0.465 150 F N -2.491 117.420 119.950 -0.065 0.000 2.604 150 F HA 0.300 4.798 4.527 -0.048 0.000 0.316 150 F C -2.203 173.562 175.800 -0.059 0.000 1.136 150 F CA -2.010 55.951 58.000 -0.065 0.000 0.989 150 F CB 1.613 40.554 39.000 -0.099 0.000 1.258 150 F HN -0.084 8.486 8.300 0.450 0.000 0.451 151 T N 6.266 120.587 114.554 -0.389 0.000 2.799 151 T HA 0.244 4.211 4.350 -0.640 0.000 0.286 151 T C -1.673 172.710 174.700 -0.529 0.000 0.973 151 T CA -0.284 61.508 62.100 -0.514 0.000 1.035 151 T CB 1.288 69.979 68.868 -0.294 0.000 0.932 151 T HN 0.833 8.879 8.240 -0.143 0.108 0.469 152 A N 5.797 128.206 122.820 -0.685 0.000 2.469 152 A HA 0.557 4.541 4.320 -0.760 -0.120 0.299 152 A C -2.483 174.772 177.584 -0.548 0.000 1.098 152 A CA -1.997 49.637 52.037 -0.672 0.000 0.737 152 A CB 3.372 22.014 19.000 -0.597 0.000 1.312 152 A HN 0.458 8.176 8.150 -0.720 0.000 0.414 153 I N -0.159 120.069 120.570 -0.570 0.000 2.436 153 I HA 0.600 4.812 4.170 -0.232 -0.182 0.289 153 I C -1.645 174.336 176.117 -0.227 0.000 1.010 153 I CA -1.320 59.778 61.300 -0.336 0.000 1.098 153 I CB 3.105 40.889 38.000 -0.361 0.000 1.266 153 I HN -0.089 7.660 8.210 -0.770 0.000 0.434 154 R N 7.990 128.451 120.500 -0.066 0.000 2.393 154 R HA 0.788 5.260 4.340 -0.062 -0.169 0.310 154 R C -2.014 174.375 176.300 0.148 0.000 0.968 154 R CA -1.639 54.467 56.100 0.010 0.000 0.867 154 R CB 2.798 33.124 30.300 0.045 0.000 1.124 154 R HN 0.437 8.697 8.270 -0.015 0.000 0.450 155 I N 3.265 123.901 120.570 0.110 0.000 2.499 155 I HA 0.428 4.721 4.170 0.204 0.000 0.288 155 I C -1.958 174.102 176.117 -0.095 0.000 1.048 155 I CA -1.223 60.130 61.300 0.089 0.000 1.062 155 I CB 1.562 39.626 38.000 0.106 0.000 1.238 155 I HN 0.191 8.415 8.210 0.023 0.000 0.426 156 F N 0.000 119.566 119.950 -0.639 0.000 2.286 156 F HA 0.000 4.071 4.527 -0.760 0.000 0.279 156 F CA 0.000 57.605 58.000 -0.659 0.000 1.383 156 F CB 0.000 38.766 39.000 -0.391 0.000 1.145 156 F HN 0.000 8.004 8.300 -0.493 0.000 0.574